REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3njv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFGITTSSSA YVIDTNAPNQ LKFTVSRSSc DITSIIHYGT ELQYSSQGSH DATA SEQUENCE IGSGLGSATV TATQSGDYIK VTcVTDTLTQ YMVVHNGDPI IHMATYITAE DATA SEQUENCE PSIGELRFIA RLNSDLLPNE EPFGDVSTTA DGTAIEGSDV FLVGSETRSA DATA SEQUENCE FYSSERFIDD QRHcIAGDAH RVcMILNQYE SSSGGPFHRD INSNNGGSYN DATA SEQUENCE ALYWYMNSGH VQTESYRMGL HGPYSMYFSR SGTPSTSIDT SFFADLDIKG DATA SEQUENCE YVAASGRGKV AGTASGADSS MDWVVHWYND AAQYWTYTSS SGSFTSPAMK DATA SEQUENCE PGTYTMVYYQ GEYAVATSSV TVSAGSTTTK NISGSVKTGT TIFKIGEWDG DATA SEQUENCE QPTGFRNAAN QLRMHPSDSR MSSWGPLTYT VGSSALTDFP MAVFKSVNNP DATA SEQUENCE VTIKFTATSA QTGAATLRIG TTLSFAGGRP QATINSYTGS APAAPTNLDS DATA SEQUENCE RGVTRGAYRG LGEVYDVSIP SGTIVAGTNT ITINVISGSS GDTYLSPNFI DATA SEQUENCE FDCVELFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 F N 1.929 121.827 119.950 -0.087 0.000 2.612 2 F HA 0.448 4.958 4.527 -0.029 0.000 0.389 2 F C 0.946 176.689 175.800 -0.094 0.000 1.055 2 F CA 1.963 59.901 58.000 -0.102 0.000 1.232 2 F CB 0.260 39.183 39.000 -0.127 0.000 1.044 2 F HN 1.588 nan 8.300 nan 0.000 0.560 3 G N 5.504 113.887 108.800 -0.696 0.000 2.341 3 G HA2 0.286 4.229 3.960 -0.029 0.000 0.293 3 G HA3 0.286 4.229 3.960 -0.029 0.000 0.293 3 G C -1.938 172.711 174.900 -0.417 0.000 1.298 3 G CA -0.907 43.873 45.100 -0.533 0.000 0.868 3 G HN 0.664 nan 8.290 nan 0.000 0.540 4 I N 0.860 121.252 120.570 -0.296 0.000 2.378 4 I HA 0.472 4.625 4.170 -0.029 0.000 0.291 4 I C -0.106 175.943 176.117 -0.114 0.000 0.992 4 I CA -0.643 60.526 61.300 -0.219 0.000 1.154 4 I CB 2.249 40.115 38.000 -0.223 0.000 1.315 4 I HN 0.345 nan 8.210 nan 0.000 0.448 5 T N 3.984 118.491 114.554 -0.078 0.000 2.758 5 T HA 0.363 4.696 4.350 -0.029 0.000 0.285 5 T C -0.027 174.689 174.700 0.027 0.000 0.981 5 T CA -0.484 61.593 62.100 -0.038 0.000 0.965 5 T CB 1.115 69.945 68.868 -0.063 0.000 0.927 5 T HN 0.487 nan 8.240 nan 0.000 0.448 6 T N 3.174 117.751 114.554 0.038 0.000 2.829 6 T HA 0.662 4.995 4.350 -0.029 0.000 0.282 6 T C 0.230 174.893 174.700 -0.061 0.000 0.990 6 T CA -0.785 61.331 62.100 0.027 0.000 1.028 6 T CB 1.130 70.053 68.868 0.092 0.000 0.951 6 T HN 0.698 nan 8.240 nan 0.000 0.460 7 S N 0.637 116.257 115.700 -0.133 0.000 2.704 7 S HA 0.505 4.958 4.470 -0.029 0.000 0.296 7 S C 1.521 176.022 174.600 -0.165 0.000 1.138 7 S CA -0.261 57.867 58.200 -0.119 0.000 0.875 7 S CB 1.312 64.454 63.200 -0.097 0.000 1.151 7 S HN 0.614 nan 8.310 nan 0.000 0.500 8 S N 1.046 116.674 115.700 -0.120 0.000 2.383 8 S HA -0.157 4.296 4.470 -0.029 0.000 0.229 8 S C 1.782 176.296 174.600 -0.145 0.000 1.030 8 S CA 1.589 59.718 58.200 -0.118 0.000 1.002 8 S CB -1.147 62.007 63.200 -0.077 0.000 0.829 8 S HN 1.272 nan 8.310 nan 0.000 0.467 9 S N 0.873 116.492 115.700 -0.134 0.000 2.503 9 S HA 0.700 5.153 4.470 -0.029 0.000 0.215 9 S C 0.413 174.919 174.600 -0.157 0.000 1.003 9 S CA -0.027 58.099 58.200 -0.122 0.000 0.910 9 S CB 0.019 63.171 63.200 -0.079 0.000 0.790 9 S HN 1.004 nan 8.310 nan 0.000 0.514 10 A N 0.080 122.768 122.820 -0.219 0.000 2.609 10 A HA 0.706 5.009 4.320 -0.029 0.000 0.291 10 A C -2.083 175.302 177.584 -0.332 0.000 1.096 10 A CA -0.804 51.100 52.037 -0.222 0.000 0.684 10 A CB 0.637 19.578 19.000 -0.099 0.000 1.282 10 A HN 0.264 nan 8.150 nan 0.000 0.412 11 Y N 0.123 120.384 120.300 -0.064 0.000 2.331 11 Y HA 0.513 5.046 4.550 -0.028 0.000 0.338 11 Y C 0.077 175.881 175.900 -0.160 0.000 0.992 11 Y CA -0.786 57.251 58.100 -0.106 0.000 1.121 11 Y CB 2.012 40.409 38.460 -0.106 0.000 1.184 11 Y HN 0.360 nan 8.280 nan 0.000 0.469 12 V N 5.861 125.758 119.914 -0.028 0.000 2.333 12 V HA 0.283 4.386 4.120 -0.029 0.000 0.274 12 V C -0.179 175.751 176.094 -0.273 0.000 1.028 12 V CA -0.691 61.513 62.300 -0.160 0.000 0.851 12 V CB 0.527 32.279 31.823 -0.119 0.000 1.000 12 V HN 0.487 nan 8.190 nan 0.000 0.456 13 I N 4.074 124.325 120.570 -0.532 0.000 2.342 13 I HA 0.391 4.543 4.170 -0.029 0.000 0.291 13 I C 0.041 175.860 176.117 -0.496 0.000 1.010 13 I CA -0.160 60.758 61.300 -0.636 0.000 1.308 13 I CB 1.286 38.651 38.000 -1.058 0.000 1.400 13 I HN 0.550 nan 8.210 nan 0.000 0.488 14 D N 4.784 124.986 120.400 -0.329 0.000 2.414 14 D HA 0.152 4.774 4.640 -0.029 0.000 0.232 14 D C 1.104 177.365 176.300 -0.064 0.000 1.070 14 D CA -0.226 53.672 54.000 -0.169 0.000 0.839 14 D CB 1.698 42.418 40.800 -0.134 0.000 1.079 14 D HN 0.678 nan 8.370 nan 0.000 0.521 15 T N 1.375 115.977 114.554 0.080 0.000 3.085 15 T HA -0.082 4.251 4.350 -0.029 0.000 0.263 15 T C 1.052 175.901 174.700 0.248 0.000 1.127 15 T CA 0.321 62.564 62.100 0.237 0.000 1.103 15 T CB -0.192 68.782 68.868 0.177 0.000 0.921 15 T HN 0.517 nan 8.240 nan 0.000 0.510 16 N N 0.805 119.595 118.700 0.150 0.000 2.735 16 N HA -0.161 4.562 4.740 -0.029 0.000 0.248 16 N C -0.113 175.407 175.510 0.017 0.000 1.083 16 N CA 0.622 53.721 53.050 0.081 0.000 0.703 16 N CB -1.585 36.970 38.487 0.113 0.000 1.005 16 N HN 0.944 nan 8.380 nan 0.000 0.550 17 A N -0.063 122.778 122.820 0.034 0.000 2.407 17 A HA 0.463 4.766 4.320 -0.029 0.000 0.248 17 A C -0.607 177.003 177.584 0.043 0.000 1.082 17 A CA -0.665 51.390 52.037 0.030 0.000 0.785 17 A CB 0.309 19.345 19.000 0.060 0.000 1.020 17 A HN 0.232 nan 8.150 nan 0.000 0.489 18 P HA -0.147 nan 4.420 nan 0.000 0.216 18 P C 0.675 178.027 177.300 0.087 0.000 1.154 18 P CA 1.412 64.544 63.100 0.054 0.000 0.865 18 P CB 0.138 31.873 31.700 0.058 0.000 0.789 19 N N -0.899 117.874 118.700 0.122 0.000 2.313 19 N HA 0.015 4.738 4.740 -0.029 0.000 0.207 19 N C -0.199 175.372 175.510 0.102 0.000 1.141 19 N CA 0.135 53.288 53.050 0.173 0.000 0.830 19 N CB -0.254 38.322 38.487 0.149 0.000 1.008 19 N HN 0.234 nan 8.380 nan 0.000 0.481 20 Q N 0.310 120.154 119.800 0.073 0.000 3.021 20 Q HA -0.216 4.107 4.340 -0.029 0.000 0.089 20 Q C -1.823 174.231 176.000 0.090 0.000 1.598 20 Q CA 0.274 56.102 55.803 0.041 0.000 0.366 20 Q CB -0.459 28.268 28.738 -0.019 0.000 0.605 20 Q HN 0.259 nan 8.270 nan 0.000 0.321 21 L N 5.115 126.388 121.223 0.083 0.000 2.491 21 L HA 0.571 4.893 4.340 -0.029 0.000 0.267 21 L C -1.520 175.384 176.870 0.057 0.000 0.971 21 L CA -0.029 54.849 54.840 0.064 0.000 0.857 21 L CB 1.527 43.608 42.059 0.036 0.000 1.226 21 L HN 0.472 nan 8.230 nan 0.000 0.408 22 K N 5.134 125.554 120.400 0.034 0.000 2.318 22 K HA 0.795 5.098 4.320 -0.029 0.000 0.249 22 K C -1.426 175.231 176.600 0.094 0.000 0.942 22 K CA -0.603 55.687 56.287 0.004 0.000 0.808 22 K CB 2.371 34.840 32.500 -0.052 0.000 1.189 22 K HN 0.433 nan 8.250 nan 0.000 0.428 23 F N -2.264 117.633 119.950 -0.088 0.000 2.601 23 F HA 0.478 4.988 4.527 -0.028 0.000 0.309 23 F C -0.878 174.908 175.800 -0.024 0.000 1.089 23 F CA -0.964 56.995 58.000 -0.069 0.000 0.940 23 F CB 1.519 40.470 39.000 -0.081 0.000 1.273 23 F HN 0.198 nan 8.300 nan 0.000 0.450 24 T N 2.710 117.318 114.554 0.091 0.000 2.749 24 T HA 0.589 4.922 4.350 -0.029 0.000 0.287 24 T C -0.722 174.049 174.700 0.119 0.000 0.970 24 T CA -0.553 61.561 62.100 0.024 0.000 0.980 24 T CB 1.347 70.221 68.868 0.011 0.000 0.924 24 T HN 0.560 nan 8.240 nan 0.000 0.456 25 V N 3.400 123.373 119.914 0.099 0.000 2.347 25 V HA 0.375 4.478 4.120 -0.029 0.000 0.280 25 V C 0.636 176.788 176.094 0.097 0.000 1.021 25 V CA -0.858 61.539 62.300 0.162 0.000 0.847 25 V CB 1.607 33.565 31.823 0.225 0.000 0.990 25 V HN 0.977 nan 8.190 nan 0.000 0.444 26 S N 4.809 120.556 115.700 0.077 0.000 2.525 26 S HA 0.119 4.572 4.470 -0.029 0.000 0.285 26 S C 1.252 175.865 174.600 0.022 0.000 1.283 26 S CA -0.103 58.113 58.200 0.027 0.000 1.072 26 S CB 0.182 63.403 63.200 0.035 0.000 0.867 26 S HN 0.700 nan 8.310 nan 0.000 0.492 27 R N 2.488 122.953 120.500 -0.059 0.000 2.276 27 R HA -0.002 4.320 4.340 -0.029 0.000 0.203 27 R C 2.032 178.319 176.300 -0.022 0.000 1.017 27 R CA 1.113 57.171 56.100 -0.071 0.000 1.010 27 R CB -0.057 30.100 30.300 -0.239 0.000 0.900 27 R HN 0.809 nan 8.270 nan 0.000 0.469 28 S N -0.888 114.802 115.700 -0.015 0.000 2.468 28 S HA -0.025 4.428 4.470 -0.029 0.000 0.226 28 S C 1.831 176.440 174.600 0.015 0.000 1.051 28 S CA 0.544 58.742 58.200 -0.004 0.000 0.943 28 S CB 0.372 63.565 63.200 -0.013 0.000 0.810 28 S HN 0.241 nan 8.310 nan 0.000 0.509 29 S N -0.810 114.907 115.700 0.029 0.000 2.549 29 S HA 0.227 4.680 4.470 -0.029 0.000 0.225 29 S C 1.090 175.729 174.600 0.065 0.000 1.039 29 S CA 0.446 58.669 58.200 0.039 0.000 0.942 29 S CB -0.203 63.022 63.200 0.042 0.000 0.881 29 S HN 1.031 nan 8.310 nan 0.000 0.503 30 c N 1.680 120.332 118.600 0.085 0.000 4.593 30 c HA -0.154 4.399 4.570 -0.029 0.000 0.263 30 c C -0.180 174.007 174.090 0.162 0.000 1.378 30 c CA 0.511 56.915 56.329 0.125 0.000 1.666 30 c CB -2.760 39.822 42.510 0.119 0.000 1.603 30 c HN 0.702 nan 8.230 nan 0.000 0.704 31 D N 0.440 120.929 120.400 0.148 0.000 2.443 31 D HA 0.368 4.991 4.640 -0.029 0.000 0.239 31 D C 0.457 176.844 176.300 0.145 0.000 1.136 31 D CA 0.542 54.641 54.000 0.166 0.000 0.879 31 D CB 0.411 41.298 40.800 0.145 0.000 1.195 31 D HN 0.584 nan 8.370 nan 0.000 0.443 32 I N 1.863 122.516 120.570 0.138 0.000 2.337 32 I HA 0.033 4.186 4.170 -0.029 0.000 0.291 32 I C 1.558 177.717 176.117 0.070 0.000 1.046 32 I CA 0.014 61.405 61.300 0.152 0.000 1.324 32 I CB 0.800 38.915 38.000 0.192 0.000 1.409 32 I HN 0.418 nan 8.210 nan 0.000 0.494 33 T N 0.118 114.714 114.554 0.070 0.000 3.001 33 T HA 0.148 4.481 4.350 -0.029 0.000 0.251 33 T C 0.506 175.215 174.700 0.016 0.000 1.040 33 T CA -0.272 61.841 62.100 0.021 0.000 0.985 33 T CB 0.367 69.241 68.868 0.012 0.000 1.011 33 T HN 0.456 nan 8.240 nan 0.000 0.509 34 S N 0.149 115.878 115.700 0.049 0.000 2.543 34 S HA 0.668 5.121 4.470 -0.029 0.000 0.273 34 S C -1.954 172.691 174.600 0.075 0.000 1.152 34 S CA -0.917 57.307 58.200 0.040 0.000 0.910 34 S CB 0.992 64.203 63.200 0.018 0.000 1.105 34 S HN 0.382 nan 8.310 nan 0.000 0.465 35 I N 5.068 125.667 120.570 0.048 0.000 2.497 35 I HA 0.434 4.586 4.170 -0.029 0.000 0.284 35 I C -0.943 175.171 176.117 -0.005 0.000 1.060 35 I CA -0.697 60.613 61.300 0.016 0.000 1.071 35 I CB 1.717 39.695 38.000 -0.037 0.000 1.216 35 I HN 0.499 nan 8.210 nan 0.000 0.442 36 I N 5.621 126.189 120.570 -0.003 0.000 2.312 36 I HA 0.300 4.453 4.170 -0.029 0.000 0.290 36 I C -0.110 176.038 176.117 0.052 0.000 1.008 36 I CA -0.138 61.171 61.300 0.015 0.000 1.226 36 I CB 0.738 38.739 38.000 0.002 0.000 1.371 36 I HN 0.610 nan 8.210 nan 0.000 0.468 37 H N 7.160 126.234 119.070 0.008 0.000 2.609 37 H HA 0.105 4.644 4.556 -0.028 0.000 0.344 37 H C -0.694 174.829 175.328 0.325 0.000 1.040 37 H CA -0.569 55.553 56.048 0.122 0.000 1.216 37 H CB 1.194 31.056 29.762 0.168 0.000 1.529 37 H HN 0.580 nan 8.280 nan 0.000 0.519 38 Y N 3.877 123.945 120.300 -0.386 0.000 3.037 38 Y HA -0.319 4.215 4.550 -0.028 0.000 0.204 38 Y C 1.255 177.139 175.900 -0.028 0.000 1.275 38 Y CA 1.844 59.809 58.100 -0.226 0.000 1.066 38 Y CB -1.227 37.056 38.460 -0.295 0.000 1.305 38 Y HN 1.130 nan 8.280 nan 0.000 0.499 39 G N 0.624 109.363 108.800 -0.102 0.000 2.175 39 G HA2 -0.290 3.653 3.960 -0.029 0.000 0.265 39 G HA3 -0.290 3.653 3.960 -0.029 0.000 0.265 39 G C 0.164 175.070 174.900 0.011 0.000 0.979 39 G CA 0.623 45.672 45.100 -0.085 0.000 0.663 39 G HN 0.948 nan 8.290 nan 0.000 0.533 40 T N 0.118 114.722 114.554 0.082 0.000 2.807 40 T HA 0.527 4.860 4.350 -0.029 0.000 0.279 40 T C -0.283 174.433 174.700 0.025 0.000 0.993 40 T CA -0.483 61.665 62.100 0.080 0.000 0.970 40 T CB 2.264 71.227 68.868 0.158 0.000 0.950 40 T HN 0.331 nan 8.240 nan 0.000 0.441 41 E N 2.376 122.585 120.200 0.016 0.000 2.366 41 E HA 0.154 4.487 4.350 -0.029 0.000 0.266 41 E C 0.095 176.696 176.600 0.003 0.000 1.015 41 E CA -0.017 56.389 56.400 0.011 0.000 0.906 41 E CB 0.198 29.907 29.700 0.014 0.000 0.979 41 E HN 0.596 nan 8.360 nan 0.000 0.443 42 L N 2.648 123.881 121.223 0.017 0.000 2.672 42 L HA 0.202 4.525 4.340 -0.029 0.000 0.236 42 L C 0.594 177.512 176.870 0.079 0.000 1.092 42 L CA -0.220 54.643 54.840 0.039 0.000 0.887 42 L CB 0.118 42.225 42.059 0.081 0.000 1.168 42 L HN 0.468 nan 8.230 nan 0.000 0.502 43 Q N 0.713 120.553 119.800 0.067 0.000 2.286 43 Q HA 0.050 4.372 4.340 -0.029 0.000 0.257 43 Q C -0.633 175.414 176.000 0.079 0.000 0.941 43 Q CA -0.306 55.536 55.803 0.065 0.000 0.912 43 Q CB 0.525 29.286 28.738 0.040 0.000 1.192 43 Q HN 0.099 nan 8.270 nan 0.000 0.410 44 Y N 2.933 123.191 120.300 -0.071 0.000 2.721 44 Y HA -0.021 4.512 4.550 -0.028 0.000 0.329 44 Y C 1.082 176.936 175.900 -0.077 0.000 1.211 44 Y CA 1.100 59.150 58.100 -0.082 0.000 1.512 44 Y CB 0.689 39.017 38.460 -0.221 0.000 1.249 44 Y HN 0.855 nan 8.280 nan 0.000 0.549 45 S N 0.975 116.394 115.700 -0.467 0.000 2.501 45 S HA -0.052 4.401 4.470 -0.029 0.000 0.220 45 S C 1.550 175.891 174.600 -0.433 0.000 0.997 45 S CA 0.819 58.810 58.200 -0.348 0.000 0.919 45 S CB -0.127 62.945 63.200 -0.213 0.000 0.778 45 S HN 0.588 nan 8.310 nan 0.000 0.523 46 S N 0.872 116.079 115.700 -0.822 0.000 2.421 46 S HA 0.233 4.686 4.470 -0.029 0.000 0.224 46 S C 0.616 175.086 174.600 -0.217 0.000 1.035 46 S CA 0.194 58.108 58.200 -0.477 0.000 0.953 46 S CB -0.010 62.920 63.200 -0.450 0.000 0.810 46 S HN 0.590 nan 8.310 nan 0.000 0.497 47 Q N -0.250 119.445 119.800 -0.174 0.000 2.375 47 Q HA 0.561 4.884 4.340 -0.029 0.000 0.271 47 Q C -0.209 175.743 176.000 -0.081 0.000 1.074 47 Q CA -0.631 55.181 55.803 0.014 0.000 0.808 47 Q CB 2.093 30.911 28.738 0.133 0.000 1.327 47 Q HN 0.385 nan 8.270 nan 0.000 0.441 48 G N 0.624 109.363 108.800 -0.100 0.000 2.599 48 G HA2 0.292 4.235 3.960 -0.029 0.000 0.264 48 G HA3 0.292 4.235 3.960 -0.029 0.000 0.264 48 G C -0.528 173.976 174.900 -0.660 0.000 1.200 48 G CA -0.328 44.640 45.100 -0.219 0.000 0.896 48 G HN 0.465 nan 8.290 nan 0.000 0.536 49 S N 0.408 115.832 115.700 -0.460 0.000 2.480 49 S HA 0.602 5.055 4.470 -0.029 0.000 0.286 49 S C -0.202 174.128 174.600 -0.449 0.000 1.180 49 S CA -0.512 57.338 58.200 -0.583 0.000 1.075 49 S CB 0.508 63.574 63.200 -0.222 0.000 0.996 49 S HN 0.846 nan 8.310 nan 0.000 0.487 50 H N -0.243 118.534 119.070 -0.489 0.000 2.876 50 H HA 0.355 4.894 4.556 -0.029 0.000 0.284 50 H C -1.368 173.767 175.328 -0.321 0.000 1.445 50 H CA -1.266 54.649 56.048 -0.221 0.000 1.141 50 H CB 0.191 29.904 29.762 -0.082 0.000 1.816 50 H HN 0.294 nan 8.280 nan 0.000 0.511 51 I N 2.016 122.701 120.570 0.191 0.000 2.556 51 I HA 0.078 4.231 4.170 -0.029 0.000 0.284 51 I C 1.681 177.777 176.117 -0.034 0.000 1.114 51 I CA 2.089 63.453 61.300 0.107 0.000 1.418 51 I CB 0.145 38.214 38.000 0.114 0.000 1.394 51 I HN 1.092 nan 8.210 nan 0.000 0.552 52 G N 6.177 114.947 108.800 -0.050 0.000 2.602 52 G HA2 -0.314 3.629 3.960 -0.029 0.000 0.310 52 G HA3 -0.314 3.629 3.960 -0.029 0.000 0.310 52 G C 0.610 175.468 174.900 -0.070 0.000 1.183 52 G CA 0.520 45.575 45.100 -0.076 0.000 0.979 52 G HN 0.532 nan 8.290 nan 0.000 0.545 53 S N 1.653 117.235 115.700 -0.197 0.000 2.593 53 S HA 0.561 5.014 4.470 -0.029 0.000 0.236 53 S C 0.574 174.700 174.600 -0.790 0.000 0.991 53 S CA 1.283 59.331 58.200 -0.252 0.000 0.963 53 S CB 0.505 63.666 63.200 -0.065 0.000 0.865 53 S HN 2.367 nan 8.310 nan 0.000 0.488 54 G N 0.555 108.724 108.800 -1.052 0.000 2.453 54 G HA2 -0.026 3.916 3.960 -0.029 0.000 0.665 54 G HA3 -0.026 3.916 3.960 -0.029 0.000 0.665 54 G C -0.133 174.592 174.900 -0.292 0.000 1.411 54 G CA -1.002 43.619 45.100 -0.799 0.000 0.889 54 G HN 0.167 nan 8.290 nan 0.000 0.651 55 L N 1.586 122.725 121.223 -0.139 0.000 2.341 55 L HA 0.270 4.593 4.340 -0.029 0.000 0.214 55 L C 2.637 179.480 176.870 -0.046 0.000 1.115 55 L CA 1.639 56.444 54.840 -0.059 0.000 0.820 55 L CB -0.518 41.539 42.059 -0.003 0.000 0.944 55 L HN 1.851 nan 8.230 nan 0.000 0.452 56 G N -0.447 108.325 108.800 -0.047 0.000 4.655 56 G HA2 -0.302 3.641 3.960 -0.029 0.000 0.220 56 G HA3 -0.302 3.641 3.960 -0.029 0.000 0.220 56 G C 0.333 175.230 174.900 -0.006 0.000 1.403 56 G CA 0.223 45.307 45.100 -0.027 0.000 0.931 56 G HN 0.338 nan 8.290 nan 0.000 0.654 57 S N 0.306 116.005 115.700 -0.002 0.000 2.536 57 S HA 0.885 5.338 4.470 -0.029 0.000 0.287 57 S C -0.134 174.472 174.600 0.011 0.000 1.101 57 S CA 0.419 58.622 58.200 0.006 0.000 0.950 57 S CB 2.003 65.205 63.200 0.003 0.000 1.056 57 S HN 2.008 nan 8.310 nan 0.000 0.481 58 A N 1.401 124.233 122.820 0.019 0.000 2.606 58 A HA 0.774 5.077 4.320 -0.029 0.000 0.293 58 A C -0.809 176.792 177.584 0.029 0.000 1.082 58 A CA -0.815 51.236 52.037 0.024 0.000 0.685 58 A CB 1.107 20.127 19.000 0.033 0.000 1.284 58 A HN 0.559 nan 8.150 nan 0.000 0.408 59 T N 1.581 116.153 114.554 0.029 0.000 2.728 59 T HA 0.509 4.842 4.350 -0.029 0.000 0.296 59 T C -0.307 174.425 174.700 0.054 0.000 0.940 59 T CA -0.138 61.984 62.100 0.037 0.000 1.013 59 T CB 0.403 69.289 68.868 0.030 0.000 0.912 59 T HN 0.611 nan 8.240 nan 0.000 0.484 60 V N 4.532 124.500 119.914 0.090 0.000 2.417 60 V HA 0.684 4.787 4.120 -0.029 0.000 0.291 60 V C 0.433 176.657 176.094 0.216 0.000 1.024 60 V CA -0.926 61.465 62.300 0.152 0.000 0.861 60 V CB 1.599 33.544 31.823 0.203 0.000 0.985 60 V HN 1.065 nan 8.190 nan 0.000 0.436 61 T N 1.344 115.969 114.554 0.118 0.000 2.907 61 T HA 0.911 5.244 4.350 -0.029 0.000 0.292 61 T C -0.522 174.047 174.700 -0.217 0.000 1.043 61 T CA -0.699 61.410 62.100 0.016 0.000 1.003 61 T CB 2.210 71.082 68.868 0.007 0.000 1.084 61 T HN 1.117 nan 8.240 nan 0.000 0.483 62 A N 1.227 123.742 122.820 -0.509 0.000 2.393 62 A HA 0.868 5.171 4.320 -0.029 0.000 0.306 62 A C -0.217 177.165 177.584 -0.337 0.000 1.050 62 A CA -0.821 50.879 52.037 -0.562 0.000 0.724 62 A CB 1.953 20.294 19.000 -1.098 0.000 1.248 62 A HN 1.112 nan 8.150 nan 0.000 0.424 63 T N 0.574 115.001 114.554 -0.213 0.000 2.894 63 T HA 0.496 4.829 4.350 -0.029 0.000 0.309 63 T C -1.237 173.398 174.700 -0.107 0.000 1.208 63 T CA -0.351 61.667 62.100 -0.138 0.000 1.016 63 T CB 1.584 70.404 68.868 -0.079 0.000 1.192 63 T HN 0.783 nan 8.240 nan 0.000 0.491 64 Q N 1.813 121.563 119.800 -0.082 0.000 2.257 64 Q HA 0.603 4.925 4.340 -0.029 0.000 0.255 64 Q C -1.120 174.897 176.000 0.028 0.000 0.920 64 Q CA -0.393 55.395 55.803 -0.025 0.000 0.927 64 Q CB 1.105 29.821 28.738 -0.038 0.000 1.229 64 Q HN 0.569 nan 8.270 nan 0.000 0.433 65 S N 2.911 118.664 115.700 0.088 0.000 2.532 65 S HA 0.517 4.970 4.470 -0.029 0.000 0.256 65 S C 0.171 174.869 174.600 0.164 0.000 1.298 65 S CA 0.172 58.429 58.200 0.094 0.000 1.166 65 S CB 0.858 64.095 63.200 0.061 0.000 1.022 65 S HN 1.053 nan 8.310 nan 0.000 0.480 66 G N 3.627 112.495 108.800 0.113 0.000 2.574 66 G HA2 -0.278 3.665 3.960 -0.029 0.000 0.301 66 G HA3 -0.278 3.665 3.960 -0.029 0.000 0.301 66 G C 0.048 174.979 174.900 0.050 0.000 1.166 66 G CA 0.499 45.649 45.100 0.083 0.000 0.971 66 G HN 0.578 nan 8.290 nan 0.000 0.542 67 D N 0.990 121.318 120.400 -0.121 0.000 2.336 67 D HA 0.340 4.963 4.640 -0.029 0.000 0.228 67 D C -0.177 175.735 176.300 -0.647 0.000 1.120 67 D CA 0.515 54.204 54.000 -0.519 0.000 0.839 67 D CB 0.055 40.467 40.800 -0.647 0.000 0.932 67 D HN 0.332 nan 8.370 nan 0.000 0.509 68 Y N -0.133 120.244 120.300 0.128 0.000 2.409 68 Y HA 0.481 5.014 4.550 -0.029 0.000 0.343 68 Y C 0.270 176.294 175.900 0.207 0.000 0.973 68 Y CA -0.876 57.314 58.100 0.150 0.000 1.064 68 Y CB 1.850 40.266 38.460 -0.073 0.000 1.207 68 Y HN -0.287 nan 8.280 nan 0.000 0.452 69 I N 3.334 124.089 120.570 0.307 0.000 2.406 69 I HA 0.373 4.525 4.170 -0.029 0.000 0.290 69 I C -0.602 175.544 176.117 0.048 0.000 0.999 69 I CA -0.874 60.451 61.300 0.041 0.000 1.124 69 I CB 1.767 39.648 38.000 -0.198 0.000 1.289 69 I HN 0.454 nan 8.210 nan 0.000 0.441 70 K N 6.219 126.611 120.400 -0.012 0.000 2.323 70 K HA 0.642 4.945 4.320 -0.029 0.000 0.259 70 K C -1.592 175.000 176.600 -0.014 0.000 0.947 70 K CA -0.517 55.766 56.287 -0.006 0.000 0.819 70 K CB 1.801 34.275 32.500 -0.043 0.000 1.109 70 K HN 0.388 nan 8.250 nan 0.000 0.429 71 V N 3.542 123.486 119.914 0.050 0.000 2.417 71 V HA 0.344 4.447 4.120 -0.029 0.000 0.291 71 V C -0.471 175.684 176.094 0.102 0.000 1.024 71 V CA -0.607 61.712 62.300 0.032 0.000 0.861 71 V CB 1.720 33.583 31.823 0.065 0.000 0.985 71 V HN 0.845 nan 8.190 nan 0.000 0.436 72 T N 3.795 118.379 114.554 0.051 0.000 2.807 72 T HA 0.453 4.786 4.350 -0.029 0.000 0.279 72 T C -0.569 174.113 174.700 -0.030 0.000 0.993 72 T CA -0.318 61.774 62.100 -0.013 0.000 0.970 72 T CB 1.027 69.910 68.868 0.024 0.000 0.950 72 T HN 0.695 nan 8.240 nan 0.000 0.441 73 c N 3.504 122.050 118.600 -0.090 0.000 2.344 73 c HA 0.633 5.186 4.570 -0.029 0.000 0.326 73 c C 0.136 174.192 174.090 -0.057 0.000 1.201 73 c CA -0.961 55.353 56.329 -0.024 0.000 1.410 73 c CB 0.102 42.630 42.510 0.032 0.000 2.070 73 c HN 0.703 nan 8.230 nan 0.000 0.445 74 V N 4.113 124.012 119.914 -0.023 0.000 2.394 74 V HA 0.704 4.807 4.120 -0.029 0.000 0.282 74 V C 0.603 176.702 176.094 0.009 0.000 1.031 74 V CA 0.071 62.364 62.300 -0.013 0.000 0.881 74 V CB 1.739 33.562 31.823 0.000 0.000 0.982 74 V HN 1.023 nan 8.190 nan 0.000 0.451 75 T N -0.403 114.160 114.554 0.014 0.000 2.883 75 T HA 0.376 4.709 4.350 -0.029 0.000 0.284 75 T C 0.621 175.335 174.700 0.025 0.000 1.041 75 T CA -0.645 61.465 62.100 0.016 0.000 1.007 75 T CB 1.621 70.494 68.868 0.009 0.000 1.220 75 T HN 0.388 nan 8.240 nan 0.000 0.552 76 D N 1.226 121.638 120.400 0.020 0.000 2.116 76 D HA -0.079 4.544 4.640 -0.029 0.000 0.193 76 D C 1.979 178.299 176.300 0.033 0.000 0.998 76 D CA 2.461 56.476 54.000 0.026 0.000 0.836 76 D CB -0.389 40.422 40.800 0.018 0.000 0.951 76 D HN 0.861 nan 8.370 nan 0.000 0.449 77 T N -2.741 111.826 114.554 0.021 0.000 3.084 77 T HA 0.355 4.688 4.350 -0.029 0.000 0.270 77 T C 0.417 175.118 174.700 0.003 0.000 1.008 77 T CA -0.494 61.614 62.100 0.012 0.000 0.900 77 T CB 0.192 69.055 68.868 -0.009 0.000 1.084 77 T HN 0.022 nan 8.240 nan 0.000 0.538 78 L N 1.301 122.538 121.223 0.023 0.000 2.470 78 L HA 0.625 4.948 4.340 -0.029 0.000 0.268 78 L C -1.536 175.363 176.870 0.049 0.000 0.964 78 L CA -0.334 54.523 54.840 0.027 0.000 0.839 78 L CB 2.277 44.332 42.059 -0.006 0.000 1.276 78 L HN 0.001 nan 8.230 nan 0.000 0.403 79 T N 2.939 117.548 114.554 0.091 0.000 2.758 79 T HA 0.367 4.699 4.350 -0.029 0.000 0.285 79 T C -0.654 173.987 174.700 -0.098 0.000 0.981 79 T CA -0.240 61.830 62.100 -0.051 0.000 0.965 79 T CB 1.417 70.210 68.868 -0.125 0.000 0.927 79 T HN 0.510 nan 8.240 nan 0.000 0.448 80 Q N 2.691 122.416 119.800 -0.125 0.000 2.257 80 Q HA 0.443 4.766 4.340 -0.029 0.000 0.255 80 Q C -1.822 174.092 176.000 -0.144 0.000 0.920 80 Q CA -0.350 55.442 55.803 -0.017 0.000 0.927 80 Q CB 0.508 29.308 28.738 0.104 0.000 1.229 80 Q HN 0.612 nan 8.270 nan 0.000 0.433 81 Y N 2.968 123.370 120.300 0.171 0.000 2.393 81 Y HA 0.583 5.116 4.550 -0.029 0.000 0.341 81 Y C -0.329 175.638 175.900 0.111 0.000 0.988 81 Y CA -0.718 57.465 58.100 0.138 0.000 1.078 81 Y CB 1.784 40.349 38.460 0.175 0.000 1.203 81 Y HN 0.520 nan 8.280 nan 0.000 0.453 82 M N 3.560 123.321 119.600 0.269 0.000 2.326 82 M HA 0.654 5.117 4.480 -0.029 0.000 0.306 82 M C -1.570 174.854 176.300 0.207 0.000 1.054 82 M CA -0.741 54.683 55.300 0.208 0.000 0.922 82 M CB 2.115 34.850 32.600 0.224 0.000 1.632 82 M HN 0.298 nan 8.290 nan 0.000 0.436 83 V N 3.610 123.659 119.914 0.225 0.000 2.638 83 V HA 0.732 4.835 4.120 -0.029 0.000 0.306 83 V C -0.637 175.678 176.094 0.368 0.000 1.052 83 V CA -0.876 61.539 62.300 0.192 0.000 0.885 83 V CB 2.100 33.871 31.823 -0.087 0.000 0.999 83 V HN 0.702 nan 8.190 nan 0.000 0.424 84 V N 0.862 120.983 119.914 0.345 0.000 2.864 84 V HA 0.672 4.775 4.120 -0.029 0.000 0.314 84 V C -0.621 175.690 176.094 0.361 0.000 1.073 84 V CA -0.564 61.975 62.300 0.398 0.000 0.956 84 V CB 1.974 34.018 31.823 0.369 0.000 1.023 84 V HN 1.004 nan 8.190 nan 0.000 0.435 85 H N 3.098 122.231 119.070 0.106 0.000 2.489 85 H HA 0.394 4.933 4.556 -0.028 0.000 0.343 85 H C -0.279 174.851 175.328 -0.329 0.000 1.086 85 H CA -0.773 55.093 56.048 -0.303 0.000 1.198 85 H CB 1.751 31.272 29.762 -0.402 0.000 1.490 85 H HN 0.933 nan 8.280 nan 0.000 0.504 86 N N 2.492 120.429 118.700 -1.272 0.000 2.301 86 N HA -0.069 4.654 4.740 -0.029 0.000 0.267 86 N C 1.106 176.106 175.510 -0.850 0.000 1.304 86 N CA 1.958 54.199 53.050 -1.349 0.000 0.851 86 N CB 0.079 37.517 38.487 -1.749 0.000 1.070 86 N HN 1.027 nan 8.380 nan 0.000 0.483 87 G N 2.605 111.161 108.800 -0.406 0.000 2.213 87 G HA2 -0.209 3.734 3.960 -0.029 0.000 0.236 87 G HA3 -0.209 3.734 3.960 -0.029 0.000 0.236 87 G C -0.628 174.204 174.900 -0.113 0.000 0.991 87 G CA 0.127 45.088 45.100 -0.232 0.000 0.629 87 G HN 0.650 nan 8.290 nan 0.000 0.517 88 D N 1.507 121.848 120.400 -0.099 0.000 2.256 88 D HA 0.481 5.104 4.640 -0.029 0.000 0.240 88 D C -2.180 174.088 176.300 -0.054 0.000 1.062 88 D CA -1.572 52.415 54.000 -0.022 0.000 0.832 88 D CB 2.084 42.943 40.800 0.098 0.000 1.135 88 D HN 0.088 nan 8.370 nan 0.000 0.484 89 P HA 0.226 nan 4.420 nan 0.000 0.218 89 P C -0.436 176.701 177.300 -0.272 0.000 1.793 89 P CA 0.021 63.042 63.100 -0.132 0.000 0.941 89 P CB -0.290 31.377 31.700 -0.056 0.000 1.919 90 I N 0.734 121.178 120.570 -0.209 0.000 2.533 90 I HA 0.396 4.549 4.170 -0.029 0.000 0.290 90 I C 0.313 176.302 176.117 -0.213 0.000 1.056 90 I CA -1.182 59.947 61.300 -0.286 0.000 1.057 90 I CB 2.705 40.416 38.000 -0.483 0.000 1.240 90 I HN -0.169 nan 8.210 nan 0.000 0.423 91 I N 5.182 125.633 120.570 -0.197 0.000 2.307 91 I HA 0.254 4.407 4.170 -0.029 0.000 0.287 91 I C -0.009 175.957 176.117 -0.251 0.000 1.054 91 I CA -0.511 60.648 61.300 -0.235 0.000 1.218 91 I CB -0.069 37.686 38.000 -0.408 0.000 1.398 91 I HN 0.466 nan 8.210 nan 0.000 0.475 92 H N 7.283 126.390 119.070 0.062 0.000 2.652 92 H HA 0.519 5.058 4.556 -0.029 0.000 0.349 92 H C -0.211 175.127 175.328 0.015 0.000 1.099 92 H CA 0.127 56.239 56.048 0.105 0.000 1.417 92 H CB 1.540 31.572 29.762 0.450 0.000 1.457 92 H HN 0.480 nan 8.280 nan 0.000 0.568 93 M N 0.806 120.319 119.600 -0.145 0.000 2.618 93 M HA 0.614 5.077 4.480 -0.029 0.000 0.281 93 M C -1.037 175.064 176.300 -0.332 0.000 1.267 93 M CA -0.831 54.250 55.300 -0.365 0.000 0.845 93 M CB 3.051 35.033 32.600 -1.030 0.000 1.732 93 M HN 0.667 nan 8.290 nan 0.000 0.461 94 A N 0.627 123.498 122.820 0.086 0.000 2.566 94 A HA 0.802 5.105 4.320 -0.029 0.000 0.297 94 A C -1.319 176.601 177.584 0.559 0.000 1.059 94 A CA -0.617 51.643 52.037 0.372 0.000 0.691 94 A CB 1.648 20.838 19.000 0.316 0.000 1.282 94 A HN 0.659 nan 8.150 nan 0.000 0.401 95 T N 1.823 116.727 114.554 0.584 0.000 2.833 95 T HA 0.437 4.770 4.350 -0.029 0.000 0.297 95 T C -1.161 173.795 174.700 0.426 0.000 1.015 95 T CA 0.003 62.367 62.100 0.440 0.000 0.963 95 T CB 0.420 69.473 68.868 0.308 0.000 0.955 95 T HN 0.516 nan 8.240 nan 0.000 0.449 96 Y N 5.643 126.115 120.300 0.286 0.000 2.367 96 Y HA 0.619 5.152 4.550 -0.029 0.000 0.342 96 Y C -0.143 175.847 175.900 0.150 0.000 0.979 96 Y CA -1.191 57.064 58.100 0.260 0.000 1.161 96 Y CB 0.289 38.938 38.460 0.316 0.000 1.155 96 Y HN 0.657 nan 8.280 nan 0.000 0.503 97 I N 2.627 122.993 120.570 -0.341 0.000 2.530 97 I HA 0.513 4.666 4.170 -0.029 0.000 0.297 97 I C 0.367 176.209 176.117 -0.458 0.000 1.011 97 I CA -0.571 60.547 61.300 -0.304 0.000 1.107 97 I CB 2.422 40.313 38.000 -0.183 0.000 1.285 97 I HN 0.640 nan 8.210 nan 0.000 0.436 98 T N 1.141 115.543 114.554 -0.253 0.000 3.001 98 T HA 0.648 4.981 4.350 -0.029 0.000 0.251 98 T C 0.493 175.153 174.700 -0.066 0.000 1.040 98 T CA 0.276 62.286 62.100 -0.149 0.000 0.985 98 T CB 0.220 69.065 68.868 -0.039 0.000 1.011 98 T HN 0.938 nan 8.240 nan 0.000 0.509 99 A N 0.770 123.551 122.820 -0.064 0.000 2.587 99 A HA 0.697 5.000 4.320 -0.029 0.000 0.293 99 A C -1.088 176.463 177.584 -0.053 0.000 1.087 99 A CA -0.867 51.152 52.037 -0.031 0.000 0.692 99 A CB 1.486 20.479 19.000 -0.012 0.000 1.291 99 A HN 0.179 nan 8.150 nan 0.000 0.407 100 E N 1.353 121.535 120.200 -0.030 0.000 2.384 100 E HA 0.449 4.781 4.350 -0.029 0.000 0.266 100 E C -2.265 174.290 176.600 -0.075 0.000 1.012 100 E CA -0.954 55.396 56.400 -0.083 0.000 0.901 100 E CB 0.232 29.928 29.700 -0.006 0.000 0.967 100 E HN 0.381 nan 8.360 nan 0.000 0.435 101 P HA 0.001 nan 4.420 nan 0.000 0.268 101 P C 0.280 177.554 177.300 -0.044 0.000 1.208 101 P CA 0.043 63.095 63.100 -0.080 0.000 0.777 101 P CB 0.670 32.306 31.700 -0.107 0.000 0.875 102 S N 1.372 117.057 115.700 -0.024 0.000 2.400 102 S HA -0.241 4.211 4.470 -0.029 0.000 0.234 102 S C 1.671 176.275 174.600 0.007 0.000 1.049 102 S CA 1.388 59.586 58.200 -0.003 0.000 1.039 102 S CB -0.790 62.408 63.200 -0.003 0.000 0.856 102 S HN 0.502 nan 8.310 nan 0.000 0.465 103 I N 1.217 121.785 120.570 -0.004 0.000 2.830 103 I HA 0.087 4.239 4.170 -0.029 0.000 0.263 103 I C 1.554 177.689 176.117 0.031 0.000 1.230 103 I CA 0.788 62.097 61.300 0.015 0.000 1.480 103 I CB -0.870 37.138 38.000 0.013 0.000 1.095 103 I HN 0.428 nan 8.210 nan 0.000 0.455 104 G N 0.819 109.629 108.800 0.017 0.000 2.136 104 G HA2 -0.260 3.683 3.960 -0.029 0.000 0.242 104 G HA3 -0.260 3.683 3.960 -0.029 0.000 0.242 104 G C 0.125 175.035 174.900 0.016 0.000 0.989 104 G CA 0.403 45.550 45.100 0.078 0.000 0.682 104 G HN 0.637 nan 8.290 nan 0.000 0.522 105 E N -1.568 118.567 120.200 -0.108 0.000 2.433 105 E HA 0.750 5.083 4.350 -0.029 0.000 0.278 105 E C -1.475 174.967 176.600 -0.264 0.000 0.976 105 E CA -1.459 54.827 56.400 -0.191 0.000 0.793 105 E CB 1.868 31.560 29.700 -0.013 0.000 1.311 105 E HN 0.529 nan 8.360 nan 0.000 0.460 106 L N 1.995 123.016 121.223 -0.336 0.000 2.372 106 L HA 0.508 4.831 4.340 -0.029 0.000 0.273 106 L C -1.134 175.493 176.870 -0.405 0.000 0.989 106 L CA -0.204 54.411 54.840 -0.376 0.000 0.841 106 L CB 1.040 42.783 42.059 -0.528 0.000 1.225 106 L HN 0.723 nan 8.230 nan 0.000 0.414 107 R N 3.278 123.551 120.500 -0.379 0.000 2.795 107 R HA 0.637 4.960 4.340 -0.029 0.000 0.275 107 R C -1.631 174.594 176.300 -0.125 0.000 0.981 107 R CA -0.779 55.048 56.100 -0.455 0.000 0.917 107 R CB 1.597 31.332 30.300 -0.941 0.000 1.202 107 R HN 0.405 nan 8.270 nan 0.000 0.469 108 F N 3.001 122.881 119.950 -0.116 0.000 2.421 108 F HA 0.569 5.078 4.527 -0.029 0.000 0.337 108 F C -0.713 175.145 175.800 0.097 0.000 1.105 108 F CA -1.119 56.932 58.000 0.084 0.000 1.049 108 F CB 1.271 40.440 39.000 0.283 0.000 1.139 108 F HN 0.550 nan 8.300 nan 0.000 0.479 109 I N 5.890 126.078 120.570 -0.637 0.000 2.418 109 I HA 0.636 4.789 4.170 -0.029 0.000 0.287 109 I C -1.174 174.452 176.117 -0.818 0.000 1.008 109 I CA -0.653 60.301 61.300 -0.576 0.000 1.104 109 I CB 1.255 39.028 38.000 -0.379 0.000 1.264 109 I HN 0.772 nan 8.210 nan 0.000 0.438 110 A N 7.922 130.509 122.820 -0.388 0.000 2.252 110 A HA 0.588 4.891 4.320 -0.029 0.000 0.309 110 A C -0.341 177.099 177.584 -0.240 0.000 1.285 110 A CA -0.588 51.337 52.037 -0.188 0.000 0.900 110 A CB 0.275 19.354 19.000 0.132 0.000 1.157 110 A HN 0.783 nan 8.150 nan 0.000 0.536 111 R N 3.058 123.371 120.500 -0.312 0.000 2.233 111 R HA 0.503 4.826 4.340 -0.029 0.000 0.334 111 R C -1.137 175.062 176.300 -0.169 0.000 1.037 111 R CA -0.067 55.774 56.100 -0.432 0.000 0.920 111 R CB 0.585 30.365 30.300 -0.867 0.000 1.137 111 R HN 0.656 nan 8.270 nan 0.000 0.492 112 L N 1.249 122.466 121.223 -0.010 0.000 2.319 112 L HA 0.357 4.679 4.340 -0.029 0.000 0.267 112 L C 0.476 177.424 176.870 0.131 0.000 1.011 112 L CA -1.209 53.678 54.840 0.079 0.000 0.818 112 L CB 1.515 43.624 42.059 0.084 0.000 1.316 112 L HN 0.512 nan 8.230 nan 0.000 0.432 113 N N 0.976 119.757 118.700 0.136 0.000 2.386 113 N HA -0.093 4.630 4.740 -0.029 0.000 0.273 113 N C 0.885 176.461 175.510 0.110 0.000 1.331 113 N CA 0.358 53.492 53.050 0.139 0.000 0.891 113 N CB 0.954 39.505 38.487 0.107 0.000 1.139 113 N HN 0.758 nan 8.380 nan 0.000 0.487 114 S N 2.390 118.152 115.700 0.104 0.000 2.489 114 S HA -0.038 4.415 4.470 -0.029 0.000 0.228 114 S C 0.928 175.566 174.600 0.064 0.000 0.995 114 S CA 0.320 58.560 58.200 0.066 0.000 0.934 114 S CB 0.296 63.509 63.200 0.023 0.000 0.771 114 S HN 0.513 nan 8.310 nan 0.000 0.522 115 D N 2.132 122.577 120.400 0.076 0.000 2.123 115 D HA 0.075 4.698 4.640 -0.029 0.000 0.200 115 D C 1.873 178.225 176.300 0.087 0.000 0.976 115 D CA 0.935 54.979 54.000 0.073 0.000 0.831 115 D CB -0.201 40.644 40.800 0.074 0.000 0.974 115 D HN 0.403 nan 8.370 nan 0.000 0.469 116 L N -0.337 120.946 121.223 0.100 0.000 2.270 116 L HA 0.085 4.407 4.340 -0.029 0.000 0.210 116 L C 0.940 177.893 176.870 0.139 0.000 1.104 116 L CA 0.442 55.363 54.840 0.134 0.000 0.804 116 L CB 0.187 42.322 42.059 0.127 0.000 0.937 116 L HN -0.131 nan 8.230 nan 0.000 0.450 117 L N 1.119 122.406 121.223 0.106 0.000 2.784 117 L HA 0.233 4.556 4.340 -0.029 0.000 0.241 117 L C -1.630 175.285 176.870 0.075 0.000 1.352 117 L CA -0.928 53.970 54.840 0.097 0.000 0.911 117 L CB 0.790 42.904 42.059 0.091 0.000 1.227 117 L HN -0.132 nan 8.230 nan 0.000 0.501 118 P HA -0.033 nan 4.420 nan 0.000 0.222 118 P C 0.077 177.407 177.300 0.050 0.000 1.153 118 P CA 0.806 63.936 63.100 0.051 0.000 0.798 118 P CB 0.277 32.005 31.700 0.047 0.000 0.796 119 N N 0.866 119.600 118.700 0.057 0.000 2.463 119 N HA 0.216 4.939 4.740 -0.029 0.000 0.270 119 N C 0.025 175.578 175.510 0.070 0.000 1.205 119 N CA -0.123 52.963 53.050 0.059 0.000 0.974 119 N CB 0.904 39.423 38.487 0.053 0.000 1.197 119 N HN 0.131 nan 8.380 nan 0.000 0.504 120 E N 0.616 120.865 120.200 0.082 0.000 2.234 120 E HA 0.358 4.690 4.350 -0.029 0.000 0.266 120 E C -0.981 175.677 176.600 0.098 0.000 0.877 120 E CA -0.510 55.953 56.400 0.107 0.000 0.758 120 E CB 2.055 31.835 29.700 0.132 0.000 1.170 120 E HN 0.433 nan 8.360 nan 0.000 0.415 121 E N 2.625 122.879 120.200 0.090 0.000 2.266 121 E HA 0.228 4.561 4.350 -0.029 0.000 0.268 121 E C -2.071 174.529 176.600 0.001 0.000 0.879 121 E CA -1.914 54.499 56.400 0.023 0.000 0.762 121 E CB 2.269 31.972 29.700 0.006 0.000 1.199 121 E HN 0.258 nan 8.360 nan 0.000 0.422 122 P HA 0.099 nan 4.420 nan 0.000 0.261 122 P C 0.094 177.175 177.300 -0.364 0.000 1.268 122 P CA 0.288 63.172 63.100 -0.359 0.000 0.833 122 P CB 0.209 31.585 31.700 -0.539 0.000 1.231 123 F N 0.367 120.370 119.950 0.089 0.000 2.749 123 F HA 0.376 4.885 4.527 -0.030 0.000 0.300 123 F C 1.871 177.716 175.800 0.075 0.000 1.103 123 F CA 0.809 58.858 58.000 0.082 0.000 1.342 123 F CB -0.614 38.444 39.000 0.096 0.000 1.098 123 F HN 0.065 nan 8.300 nan 0.000 0.586 124 G N 1.396 110.311 108.800 0.191 0.000 2.542 124 G HA2 -0.324 3.619 3.960 -0.029 0.000 0.235 124 G HA3 -0.324 3.619 3.960 -0.029 0.000 0.235 124 G C 0.320 175.307 174.900 0.144 0.000 1.286 124 G CA 0.108 45.291 45.100 0.139 0.000 0.904 124 G HN 0.318 nan 8.290 nan 0.000 0.577 125 D N 0.593 121.061 120.400 0.114 0.000 2.336 125 D HA 0.081 4.704 4.640 -0.029 0.000 0.229 125 D C 2.444 178.816 176.300 0.119 0.000 1.061 125 D CA 1.527 55.586 54.000 0.099 0.000 0.875 125 D CB -0.417 40.425 40.800 0.071 0.000 0.904 125 D HN 1.308 nan 8.370 nan 0.000 0.525 126 V N -0.982 119.026 119.914 0.156 0.000 2.720 126 V HA -0.137 3.966 4.120 -0.029 0.000 0.256 126 V C 1.722 177.967 176.094 0.251 0.000 1.082 126 V CA 1.780 64.202 62.300 0.203 0.000 1.101 126 V CB -1.127 30.813 31.823 0.196 0.000 0.693 126 V HN 0.304 nan 8.190 nan 0.000 0.479 127 S N -1.472 114.336 115.700 0.180 0.000 2.554 127 S HA 0.205 4.658 4.470 -0.029 0.000 0.226 127 S C 0.715 175.354 174.600 0.065 0.000 0.980 127 S CA 0.072 58.344 58.200 0.120 0.000 0.939 127 S CB -0.251 63.020 63.200 0.117 0.000 0.832 127 S HN 0.520 nan 8.310 nan 0.000 0.486 128 T N 3.869 118.461 114.554 0.062 0.000 2.776 128 T HA 0.281 4.614 4.350 -0.029 0.000 0.292 128 T C 1.129 175.812 174.700 -0.029 0.000 0.921 128 T CA 0.220 62.325 62.100 0.007 0.000 1.038 128 T CB 0.752 69.631 68.868 0.018 0.000 0.910 128 T HN 0.555 nan 8.240 nan 0.000 0.536 129 T N -0.195 114.287 114.554 -0.121 0.000 3.105 129 T HA 0.428 4.761 4.350 -0.029 0.000 0.253 129 T C 1.015 175.506 174.700 -0.348 0.000 1.047 129 T CA -0.418 61.529 62.100 -0.254 0.000 0.944 129 T CB 0.105 68.684 68.868 -0.482 0.000 1.016 129 T HN 0.595 nan 8.240 nan 0.000 0.544 130 A N 2.236 124.921 122.820 -0.225 0.000 2.567 130 A HA 0.332 4.635 4.320 -0.029 0.000 0.240 130 A C 0.834 178.333 177.584 -0.141 0.000 1.053 130 A CA 0.190 52.111 52.037 -0.193 0.000 0.755 130 A CB -0.541 18.384 19.000 -0.127 0.000 0.978 130 A HN 0.527 nan 8.150 nan 0.000 0.507 131 D N 0.139 120.458 120.400 -0.135 0.000 3.076 131 D HA -0.152 4.471 4.640 -0.029 0.000 0.218 131 D C 0.539 176.812 176.300 -0.046 0.000 1.156 131 D CA 1.781 55.739 54.000 -0.070 0.000 0.921 131 D CB -1.718 39.060 40.800 -0.036 0.000 1.113 131 D HN 1.057 nan 8.370 nan 0.000 0.418 132 G N -0.400 108.340 108.800 -0.101 0.000 2.448 132 G HA2 0.513 4.456 3.960 -0.029 0.000 0.285 132 G HA3 0.513 4.456 3.960 -0.029 0.000 0.285 132 G C -0.039 175.001 174.900 0.232 0.000 1.176 132 G CA -0.061 45.060 45.100 0.035 0.000 0.852 132 G HN 0.019 nan 8.290 nan 0.000 0.530 133 T N 0.900 115.627 114.554 0.289 0.000 2.771 133 T HA 0.565 4.898 4.350 -0.029 0.000 0.281 133 T C 0.585 175.394 174.700 0.182 0.000 0.982 133 T CA -0.079 62.168 62.100 0.245 0.000 0.978 133 T CB 1.519 70.446 68.868 0.098 0.000 0.930 133 T HN 0.861 nan 8.240 nan 0.000 0.447 134 A N 2.833 125.650 122.820 -0.004 0.000 2.511 134 A HA 0.404 4.706 4.320 -0.029 0.000 0.242 134 A C 1.171 178.581 177.584 -0.289 0.000 1.069 134 A CA -0.190 51.546 52.037 -0.502 0.000 0.763 134 A CB -0.498 18.192 19.000 -0.515 0.000 1.001 134 A HN 1.010 nan 8.150 nan 0.000 0.498 135 I N -1.646 118.715 120.570 -0.349 0.000 4.323 135 I HA 0.440 4.593 4.170 -0.029 0.000 0.328 135 I C 0.435 176.390 176.117 -0.270 0.000 1.310 135 I CA 0.110 61.256 61.300 -0.257 0.000 1.186 135 I CB 0.347 38.194 38.000 -0.256 0.000 1.130 135 I HN 0.598 nan 8.210 nan 0.000 0.411 136 E N 1.426 121.431 120.200 -0.326 0.000 2.291 136 E HA 0.453 4.786 4.350 -0.029 0.000 0.276 136 E C 0.510 176.961 176.600 -0.248 0.000 0.896 136 E CA -0.049 56.208 56.400 -0.239 0.000 0.774 136 E CB 1.758 31.335 29.700 -0.204 0.000 1.227 136 E HN 0.323 nan 8.360 nan 0.000 0.413 137 G N 3.153 111.854 108.800 -0.165 0.000 2.661 137 G HA2 -0.368 3.575 3.960 -0.029 0.000 0.327 137 G HA3 -0.368 3.575 3.960 -0.029 0.000 0.327 137 G C 0.406 175.194 174.900 -0.186 0.000 1.320 137 G CA 0.691 45.711 45.100 -0.133 0.000 0.997 137 G HN 1.074 nan 8.290 nan 0.000 0.543 138 S N 0.145 115.752 115.700 -0.155 0.000 2.751 138 S HA 0.501 4.954 4.470 -0.029 0.000 0.247 138 S C 0.346 174.858 174.600 -0.146 0.000 1.103 138 S CA 0.752 58.840 58.200 -0.187 0.000 1.090 138 S CB 0.825 64.023 63.200 -0.002 0.000 0.928 138 S HN 1.021 nan 8.310 nan 0.000 0.502 139 D N -0.194 120.060 120.400 -0.242 0.000 2.510 139 D HA 0.177 4.800 4.640 -0.029 0.000 0.234 139 D C -0.086 176.160 176.300 -0.088 0.000 1.178 139 D CA -0.052 53.940 54.000 -0.013 0.000 0.816 139 D CB 0.264 41.109 40.800 0.076 0.000 1.143 139 D HN 0.294 nan 8.370 nan 0.000 0.526 140 V N 1.144 120.835 119.914 -0.372 0.000 2.487 140 V HA 0.559 4.662 4.120 -0.029 0.000 0.298 140 V C -1.040 174.773 176.094 -0.467 0.000 1.028 140 V CA -0.695 61.440 62.300 -0.274 0.000 0.860 140 V CB 1.436 33.112 31.823 -0.244 0.000 0.991 140 V HN -0.049 nan 8.190 nan 0.000 0.427 141 F N 3.272 123.171 119.950 -0.086 0.000 2.593 141 F HA 0.647 5.157 4.527 -0.029 0.000 0.320 141 F C -0.150 175.625 175.800 -0.042 0.000 1.060 141 F CA -0.860 57.103 58.000 -0.061 0.000 0.940 141 F CB 1.980 40.957 39.000 -0.039 0.000 1.268 141 F HN 0.198 nan 8.300 nan 0.000 0.475 142 L N 2.720 124.034 121.223 0.152 0.000 2.265 142 L HA 0.528 4.851 4.340 -0.029 0.000 0.289 142 L C -1.090 175.843 176.870 0.106 0.000 1.033 142 L CA -0.766 54.131 54.840 0.095 0.000 0.814 142 L CB 1.311 43.395 42.059 0.041 0.000 1.203 142 L HN 0.307 nan 8.230 nan 0.000 0.423 143 V N 4.509 124.476 119.914 0.087 0.000 2.294 143 V HA 0.569 4.672 4.120 -0.029 0.000 0.272 143 V C 0.911 177.031 176.094 0.044 0.000 1.027 143 V CA 0.320 62.653 62.300 0.056 0.000 0.823 143 V CB 0.265 32.113 31.823 0.042 0.000 1.030 143 V HN 1.088 nan 8.190 nan 0.000 0.457 144 G N 5.457 114.279 108.800 0.036 0.000 2.574 144 G HA2 -0.328 3.615 3.960 -0.029 0.000 0.301 144 G HA3 -0.328 3.615 3.960 -0.029 0.000 0.301 144 G C 0.939 175.858 174.900 0.031 0.000 1.166 144 G CA 0.784 45.901 45.100 0.029 0.000 0.971 144 G HN 1.462 nan 8.290 nan 0.000 0.542 145 S N 0.566 116.284 115.700 0.029 0.000 2.578 145 S HA 0.475 4.928 4.470 -0.029 0.000 0.231 145 S C 0.305 174.925 174.600 0.034 0.000 0.994 145 S CA 0.766 58.983 58.200 0.028 0.000 0.956 145 S CB 0.544 63.758 63.200 0.022 0.000 0.870 145 S HN 0.710 nan 8.310 nan 0.000 0.494 146 E N 2.873 123.099 120.200 0.043 0.000 2.175 146 E HA 0.358 4.691 4.350 -0.029 0.000 0.278 146 E C -0.346 176.303 176.600 0.081 0.000 0.969 146 E CA -0.549 55.884 56.400 0.055 0.000 0.796 146 E CB 1.466 31.199 29.700 0.054 0.000 1.104 146 E HN 0.445 nan 8.360 nan 0.000 0.395 147 T N 1.644 116.256 114.554 0.097 0.000 2.913 147 T HA 0.433 4.766 4.350 -0.029 0.000 0.297 147 T C 0.113 174.969 174.700 0.261 0.000 1.029 147 T CA -0.845 61.344 62.100 0.148 0.000 1.104 147 T CB 0.895 69.857 68.868 0.156 0.000 0.964 147 T HN 0.276 nan 8.240 nan 0.000 0.532 148 R N 1.034 121.715 120.500 0.300 0.000 2.668 148 R HA 0.750 5.073 4.340 -0.029 0.000 0.272 148 R C -1.293 175.074 176.300 0.112 0.000 1.019 148 R CA -0.813 55.470 56.100 0.305 0.000 0.894 148 R CB 2.023 32.436 30.300 0.188 0.000 1.228 148 R HN 0.763 nan 8.270 nan 0.000 0.460 149 S N -0.390 115.198 115.700 -0.186 0.000 2.535 149 S HA 0.441 4.893 4.470 -0.029 0.000 0.272 149 S C 0.436 174.896 174.600 -0.234 0.000 1.149 149 S CA 0.143 58.115 58.200 -0.380 0.000 0.888 149 S CB 1.706 64.309 63.200 -0.995 0.000 1.110 149 S HN 0.673 nan 8.310 nan 0.000 0.463 150 A N 3.026 125.805 122.820 -0.069 0.000 1.986 150 A HA -0.011 4.292 4.320 -0.029 0.000 0.220 150 A C 1.358 178.804 177.584 -0.230 0.000 1.171 150 A CA 1.795 53.766 52.037 -0.109 0.000 0.640 150 A CB -0.873 18.039 19.000 -0.146 0.000 0.811 150 A HN 0.797 nan 8.150 nan 0.000 0.451 151 F N -1.731 118.015 119.950 -0.340 0.000 2.365 151 F HA -0.111 4.399 4.527 -0.029 0.000 0.300 151 F C 1.616 177.352 175.800 -0.107 0.000 1.090 151 F CA 0.912 58.734 58.000 -0.297 0.000 1.408 151 F CB -0.420 38.367 39.000 -0.355 0.000 1.060 151 F HN 0.314 nan 8.300 nan 0.000 0.534 152 Y N -0.626 119.720 120.300 0.078 0.000 2.578 152 Y HA -0.012 4.521 4.550 -0.028 0.000 0.297 152 Y C 2.344 178.190 175.900 -0.090 0.000 1.176 152 Y CA 0.038 58.129 58.100 -0.015 0.000 1.315 152 Y CB -1.637 36.835 38.460 0.019 0.000 1.031 152 Y HN 0.085 nan 8.280 nan 0.000 0.524 153 S N -1.368 114.380 115.700 0.080 0.000 2.548 153 S HA 0.034 4.487 4.470 -0.029 0.000 0.215 153 S C 1.005 175.631 174.600 0.044 0.000 0.976 153 S CA -0.074 58.196 58.200 0.117 0.000 0.908 153 S CB -0.622 62.666 63.200 0.147 0.000 0.781 153 S HN 0.289 nan 8.310 nan 0.000 0.519 154 S N 1.080 116.749 115.700 -0.051 0.000 2.576 154 S HA 0.492 4.945 4.470 -0.029 0.000 0.272 154 S C -0.355 174.237 174.600 -0.014 0.000 1.352 154 S CA -0.396 57.795 58.200 -0.015 0.000 1.021 154 S CB 0.738 63.913 63.200 -0.042 0.000 0.887 154 S HN 0.504 nan 8.310 nan 0.000 0.542 155 E N 0.142 120.432 120.200 0.150 0.000 2.372 155 E HA 0.315 4.648 4.350 -0.029 0.000 0.279 155 E C -1.203 175.530 176.600 0.222 0.000 0.946 155 E CA -0.657 55.887 56.400 0.240 0.000 0.769 155 E CB 1.259 31.239 29.700 0.467 0.000 1.230 155 E HN 0.692 nan 8.360 nan 0.000 0.442 156 R N 3.335 123.932 120.500 0.161 0.000 2.538 156 R HA 0.077 4.400 4.340 -0.029 0.000 0.282 156 R C 0.517 176.921 176.300 0.174 0.000 1.009 156 R CA -0.064 56.081 56.100 0.075 0.000 1.063 156 R CB 0.094 30.457 30.300 0.104 0.000 0.945 156 R HN 0.467 nan 8.270 nan 0.000 0.414 157 F N 1.787 121.619 119.950 -0.197 0.000 2.202 157 F HA -0.186 4.323 4.527 -0.030 0.000 0.301 157 F C 2.136 177.709 175.800 -0.378 0.000 1.082 157 F CA 0.619 58.386 58.000 -0.390 0.000 1.313 157 F CB -0.528 38.140 39.000 -0.554 0.000 1.024 157 F HN 0.575 nan 8.300 nan 0.000 0.495 158 I N -0.214 120.187 120.570 -0.282 0.000 2.567 158 I HA -0.245 3.907 4.170 -0.029 0.000 0.257 158 I C 1.006 177.228 176.117 0.175 0.000 1.184 158 I CA 1.550 62.743 61.300 -0.178 0.000 1.451 158 I CB -0.147 37.464 38.000 -0.649 0.000 1.089 158 I HN -0.066 nan 8.210 nan 0.000 0.441 159 D N -0.047 120.473 120.400 0.200 0.000 2.440 159 D HA 0.074 4.697 4.640 -0.029 0.000 0.216 159 D C -0.138 176.329 176.300 0.279 0.000 1.150 159 D CA 0.218 54.384 54.000 0.277 0.000 0.832 159 D CB 0.185 41.156 40.800 0.285 0.000 0.992 159 D HN 0.218 nan 8.370 nan 0.000 0.502 160 D N 0.881 121.460 120.400 0.298 0.000 2.736 160 D HA 0.127 4.750 4.640 -0.029 0.000 0.293 160 D C 0.856 177.366 176.300 0.351 0.000 1.241 160 D CA -0.174 54.045 54.000 0.367 0.000 0.965 160 D CB 0.612 41.699 40.800 0.480 0.000 0.992 160 D HN -0.213 nan 8.370 nan 0.000 0.510 161 Q N 0.261 120.208 119.800 0.244 0.000 2.398 161 Q HA 0.217 4.540 4.340 -0.029 0.000 0.204 161 Q C 0.482 176.494 176.000 0.020 0.000 0.932 161 Q CA 0.521 56.412 55.803 0.146 0.000 0.916 161 Q CB 0.740 29.557 28.738 0.132 0.000 1.024 161 Q HN 0.135 nan 8.270 nan 0.000 0.504 162 R N 0.710 121.236 120.500 0.042 0.000 2.566 162 R HA 0.262 4.584 4.340 -0.029 0.000 0.271 162 R C -1.731 174.588 176.300 0.031 0.000 1.071 162 R CA -0.513 55.552 56.100 -0.060 0.000 0.915 162 R CB 1.087 31.354 30.300 -0.055 0.000 1.228 162 R HN 0.284 nan 8.270 nan 0.000 0.449 163 H N 0.707 119.807 119.070 0.051 0.000 3.012 163 H HA 0.646 5.184 4.556 -0.029 0.000 0.367 163 H C -1.286 174.070 175.328 0.046 0.000 1.211 163 H CA -0.807 55.280 56.048 0.066 0.000 1.139 163 H CB 1.953 31.809 29.762 0.157 0.000 1.838 163 H HN 0.611 nan 8.280 nan 0.000 0.550 164 c N 1.608 120.314 118.600 0.176 0.000 3.236 164 c HA 0.705 5.257 4.570 -0.029 0.000 0.312 164 c C 0.170 174.326 174.090 0.109 0.000 1.374 164 c CA -0.877 55.502 56.329 0.084 0.000 1.455 164 c CB 1.579 44.091 42.510 0.004 0.000 1.834 164 c HN 0.906 nan 8.230 nan 0.000 0.460 165 I N -0.307 120.302 120.570 0.065 0.000 2.846 165 I HA 1.000 5.153 4.170 -0.029 0.000 0.307 165 I C -0.407 175.738 176.117 0.046 0.000 1.053 165 I CA -0.520 60.820 61.300 0.067 0.000 1.050 165 I CB 1.947 39.991 38.000 0.074 0.000 1.239 165 I HN 0.915 nan 8.210 nan 0.000 0.439 166 A N 2.338 125.194 122.820 0.060 0.000 2.608 166 A HA 0.920 5.223 4.320 -0.029 0.000 0.292 166 A C -0.728 176.904 177.584 0.079 0.000 1.066 166 A CA -0.054 52.023 52.037 0.066 0.000 0.676 166 A CB 1.242 20.269 19.000 0.044 0.000 1.277 166 A HN 1.287 nan 8.150 nan 0.000 0.413 167 G N -0.788 108.071 108.800 0.098 0.000 2.975 167 G HA2 0.533 4.476 3.960 -0.029 0.000 0.291 167 G HA3 0.533 4.476 3.960 -0.029 0.000 0.291 167 G C -0.215 174.730 174.900 0.076 0.000 1.334 167 G CA 0.440 45.597 45.100 0.094 0.000 0.843 167 G HN 0.909 nan 8.290 nan 0.000 0.548 168 D N -1.290 119.150 120.400 0.067 0.000 2.363 168 D HA 0.235 4.858 4.640 -0.029 0.000 0.220 168 D C 1.516 177.818 176.300 0.003 0.000 0.994 168 D CA 1.208 55.228 54.000 0.034 0.000 0.890 168 D CB 0.361 41.179 40.800 0.031 0.000 0.906 168 D HN 0.488 nan 8.370 nan 0.000 0.530 169 A N -0.992 121.832 122.820 0.007 0.000 2.427 169 A HA 0.196 4.499 4.320 -0.029 0.000 0.225 169 A C 0.177 177.537 177.584 -0.373 0.000 1.257 169 A CA -0.249 51.693 52.037 -0.159 0.000 0.985 169 A CB 0.279 19.200 19.000 -0.132 0.000 1.136 169 A HN 0.262 nan 8.150 nan 0.000 0.538 170 H N -0.705 118.432 119.070 0.111 0.000 2.930 170 H HA 0.572 5.111 4.556 -0.029 0.000 0.371 170 H C -1.079 174.292 175.328 0.071 0.000 1.169 170 H CA -0.552 55.582 56.048 0.144 0.000 1.157 170 H CB 1.714 31.599 29.762 0.205 0.000 1.789 170 H HN 0.318 nan 8.280 nan 0.000 0.547 171 R N 1.561 122.152 120.500 0.151 0.000 2.574 171 R HA 0.518 4.841 4.340 -0.029 0.000 0.288 171 R C -2.020 174.248 176.300 -0.052 0.000 1.004 171 R CA -0.643 55.486 56.100 0.047 0.000 0.895 171 R CB 1.724 32.035 30.300 0.018 0.000 1.191 171 R HN 0.321 nan 8.270 nan 0.000 0.444 172 V N 4.158 123.998 119.914 -0.124 0.000 2.407 172 V HA 0.463 4.566 4.120 -0.029 0.000 0.291 172 V C -0.509 175.455 176.094 -0.217 0.000 1.018 172 V CA -0.734 61.360 62.300 -0.344 0.000 0.842 172 V CB 1.428 32.973 31.823 -0.463 0.000 0.996 172 V HN 0.817 nan 8.190 nan 0.000 0.426 173 c N 5.868 124.338 118.600 -0.216 0.000 2.493 173 c HA 0.658 5.211 4.570 -0.029 0.000 0.326 173 c C 0.140 174.128 174.090 -0.171 0.000 1.200 173 c CA -0.870 55.369 56.329 -0.149 0.000 1.739 173 c CB 1.585 44.014 42.510 -0.135 0.000 2.300 173 c HN 0.722 nan 8.230 nan 0.000 0.500 174 M N 3.841 123.306 119.600 -0.225 0.000 2.144 174 M HA 0.445 4.908 4.480 -0.029 0.000 0.356 174 M C -0.481 175.636 176.300 -0.304 0.000 1.217 174 M CA -0.140 54.996 55.300 -0.273 0.000 1.087 174 M CB 0.800 33.171 32.600 -0.383 0.000 1.609 174 M HN 0.419 nan 8.290 nan 0.000 0.467 175 I N 6.118 126.560 120.570 -0.213 0.000 2.330 175 I HA 0.399 4.552 4.170 -0.029 0.000 0.289 175 I C -0.461 175.499 176.117 -0.262 0.000 1.001 175 I CA -0.449 60.745 61.300 -0.177 0.000 1.193 175 I CB 0.741 38.702 38.000 -0.064 0.000 1.345 175 I HN 0.587 nan 8.210 nan 0.000 0.461 176 L N 6.612 127.658 121.223 -0.294 0.000 2.417 176 L HA 0.438 4.761 4.340 -0.029 0.000 0.259 176 L C 0.330 177.047 176.870 -0.255 0.000 1.023 176 L CA -0.071 54.465 54.840 -0.507 0.000 0.901 176 L CB 0.455 42.046 42.059 -0.781 0.000 1.227 176 L HN 0.502 nan 8.230 nan 0.000 0.454 177 N N 1.154 119.719 118.700 -0.225 0.000 2.204 177 N HA 0.075 4.798 4.740 -0.029 0.000 0.219 177 N C -0.153 175.313 175.510 -0.073 0.000 1.151 177 N CA -0.112 52.898 53.050 -0.066 0.000 0.867 177 N CB 0.575 39.039 38.487 -0.038 0.000 1.043 177 N HN 0.355 nan 8.380 nan 0.000 0.516 178 Q N 0.081 119.763 119.800 -0.196 0.000 3.147 178 Q HA 0.225 4.548 4.340 -0.029 0.000 0.224 178 Q C -1.315 174.628 176.000 -0.096 0.000 0.901 178 Q CA -0.363 55.371 55.803 -0.115 0.000 0.729 178 Q CB -0.014 28.669 28.738 -0.092 0.000 1.363 178 Q HN 0.233 nan 8.270 nan 0.000 0.467 179 Y N 1.037 121.325 120.300 -0.020 0.000 2.468 179 Y HA 0.071 4.605 4.550 -0.027 0.000 0.268 179 Y C 1.560 177.398 175.900 -0.103 0.000 1.177 179 Y CA 0.471 58.628 58.100 0.096 0.000 1.265 179 Y CB 0.526 39.103 38.460 0.195 0.000 1.103 179 Y HN 0.659 nan 8.280 nan 0.000 0.522 180 E N -1.192 118.919 120.200 -0.147 0.000 2.171 180 E HA -0.201 4.131 4.350 -0.029 0.000 0.197 180 E C 1.442 177.894 176.600 -0.245 0.000 0.997 180 E CA 1.798 57.963 56.400 -0.392 0.000 0.810 180 E CB -0.343 29.082 29.700 -0.458 0.000 0.738 180 E HN 0.173 nan 8.360 nan 0.000 0.467 181 S N 0.048 115.623 115.700 -0.208 0.000 2.556 181 S HA 0.130 4.583 4.470 -0.029 0.000 0.216 181 S C 0.438 174.913 174.600 -0.209 0.000 0.970 181 S CA -0.340 57.637 58.200 -0.371 0.000 0.912 181 S CB 0.462 63.107 63.200 -0.925 0.000 0.790 181 S HN 0.154 nan 8.310 nan 0.000 0.504 182 S N 1.673 117.399 115.700 0.044 0.000 2.617 182 S HA 0.440 4.893 4.470 -0.029 0.000 0.259 182 S C 0.390 175.111 174.600 0.201 0.000 1.301 182 S CA -0.369 57.963 58.200 0.221 0.000 0.984 182 S CB 0.844 64.338 63.200 0.491 0.000 0.954 182 S HN 0.285 nan 8.310 nan 0.000 0.572 183 S N -0.650 115.143 115.700 0.155 0.000 2.600 183 S HA 0.721 5.174 4.470 -0.029 0.000 0.300 183 S C 0.800 175.334 174.600 -0.109 0.000 1.087 183 S CA -0.069 58.170 58.200 0.065 0.000 0.965 183 S CB 1.554 64.818 63.200 0.106 0.000 1.089 183 S HN 1.197 nan 8.310 nan 0.000 0.496 184 G N 0.383 109.141 108.800 -0.070 0.000 2.179 184 G HA2 0.215 4.158 3.960 -0.029 0.000 0.220 184 G HA3 0.215 4.158 3.960 -0.029 0.000 0.220 184 G C 0.767 175.606 174.900 -0.102 0.000 0.990 184 G CA 0.093 45.136 45.100 -0.096 0.000 0.646 184 G HN 1.928 nan 8.290 nan 0.000 0.517 185 G N -0.088 108.682 108.800 -0.051 0.000 2.741 185 G HA2 0.107 4.050 3.960 -0.029 0.000 0.222 185 G HA3 0.107 4.050 3.960 -0.029 0.000 0.222 185 G C -0.698 173.683 174.900 -0.865 0.000 1.364 185 G CA 0.417 45.319 45.100 -0.330 0.000 0.866 185 G HN 0.830 nan 8.290 nan 0.000 0.555 186 P HA 0.043 nan 4.420 nan 0.000 0.222 186 P C 1.197 177.603 177.300 -1.490 0.000 1.147 186 P CA 1.567 63.214 63.100 -2.422 0.000 0.790 186 P CB -0.081 30.159 31.700 -2.432 0.000 0.780 187 F N -2.285 117.246 119.950 -0.699 0.000 2.695 187 F HA 0.226 4.735 4.527 -0.030 0.000 0.303 187 F C 1.219 176.738 175.800 -0.469 0.000 1.091 187 F CA -1.111 56.591 58.000 -0.497 0.000 1.300 187 F CB -1.714 37.033 39.000 -0.422 0.000 1.071 187 F HN -0.046 nan 8.300 nan 0.000 0.578 188 H N 3.018 121.787 119.070 -0.500 0.000 2.964 188 H HA 0.247 4.786 4.556 -0.029 0.000 0.328 188 H C 0.637 175.443 175.328 -0.870 0.000 1.030 188 H CA -0.141 55.535 56.048 -0.620 0.000 1.445 188 H CB 0.509 29.881 29.762 -0.650 0.000 1.449 188 H HN 0.238 nan 8.280 nan 0.000 0.581 189 R N 3.792 123.681 120.500 -1.019 0.000 2.873 189 R HA 0.569 4.892 4.340 -0.029 0.000 0.264 189 R C -1.261 174.668 176.300 -0.618 0.000 1.026 189 R CA -1.043 54.674 56.100 -0.638 0.000 1.002 189 R CB 1.887 32.013 30.300 -0.290 0.000 1.174 189 R HN 0.561 nan 8.270 nan 0.000 0.488 190 D N 0.380 120.721 120.400 -0.098 0.000 2.665 190 D HA 0.316 4.939 4.640 -0.029 0.000 0.287 190 D C -0.492 175.749 176.300 -0.098 0.000 1.266 190 D CA -0.735 53.244 54.000 -0.036 0.000 0.830 190 D CB 1.971 42.943 40.800 0.287 0.000 1.356 190 D HN 0.511 nan 8.370 nan 0.000 0.437 191 I N 1.919 122.209 120.570 -0.465 0.000 2.741 191 I HA -0.011 4.142 4.170 -0.029 0.000 0.288 191 I C 1.413 177.477 176.117 -0.088 0.000 1.192 191 I CA 0.681 61.667 61.300 -0.524 0.000 1.426 191 I CB 0.156 37.538 38.000 -1.030 0.000 1.367 191 I HN 0.257 nan 8.210 nan 0.000 0.563 192 N N 2.818 121.495 118.700 -0.039 0.000 2.545 192 N HA 0.058 4.781 4.740 -0.029 0.000 0.190 192 N C -0.105 175.564 175.510 0.265 0.000 1.043 192 N CA 0.128 53.133 53.050 -0.076 0.000 0.879 192 N CB 0.517 38.706 38.487 -0.497 0.000 1.210 192 N HN 0.748 nan 8.380 nan 0.000 0.437 193 S N -0.594 115.274 115.700 0.279 0.000 2.615 193 S HA 0.373 4.826 4.470 -0.029 0.000 0.269 193 S C -1.562 173.201 174.600 0.271 0.000 1.161 193 S CA -0.966 57.443 58.200 0.349 0.000 0.817 193 S CB 2.460 65.805 63.200 0.241 0.000 1.131 193 S HN 0.216 nan 8.310 nan 0.000 0.467 194 N N 0.418 119.252 118.700 0.225 0.000 2.905 194 N HA 0.109 4.832 4.740 -0.029 0.000 0.255 194 N C -1.973 173.551 175.510 0.024 0.000 1.199 194 N CA -0.174 52.953 53.050 0.129 0.000 0.911 194 N CB 1.009 39.608 38.487 0.187 0.000 1.550 194 N HN 0.835 nan 8.380 nan 0.000 0.599 195 N N 2.327 121.018 118.700 -0.014 0.000 2.448 195 N HA 0.203 4.926 4.740 -0.029 0.000 0.250 195 N C 0.975 176.384 175.510 -0.169 0.000 1.136 195 N CA -0.092 52.907 53.050 -0.084 0.000 0.953 195 N CB 0.507 38.974 38.487 -0.034 0.000 1.251 195 N HN 0.632 nan 8.380 nan 0.000 0.502 196 G N 1.434 110.057 108.800 -0.296 0.000 3.088 196 G HA2 0.326 4.269 3.960 -0.029 0.000 0.217 196 G HA3 0.326 4.269 3.960 -0.029 0.000 0.217 196 G C 0.948 175.627 174.900 -0.369 0.000 1.159 196 G CA 0.327 45.209 45.100 -0.364 0.000 0.760 196 G HN 0.794 nan 8.290 nan 0.000 0.550 197 G N -0.339 108.273 108.800 -0.313 0.000 2.541 197 G HA2 -0.249 3.694 3.960 -0.029 0.000 0.201 197 G HA3 -0.249 3.694 3.960 -0.029 0.000 0.201 197 G C 1.416 176.199 174.900 -0.195 0.000 1.026 197 G CA 0.651 45.617 45.100 -0.223 0.000 0.687 197 G HN 0.332 nan 8.290 nan 0.000 0.492 198 S N -0.385 115.120 115.700 -0.326 0.000 2.475 198 S HA 0.505 4.958 4.470 -0.029 0.000 0.224 198 S C 0.322 174.800 174.600 -0.203 0.000 1.042 198 S CA 1.274 59.352 58.200 -0.204 0.000 0.935 198 S CB 0.131 63.235 63.200 -0.159 0.000 0.801 198 S HN 1.196 nan 8.310 nan 0.000 0.509 199 Y N -0.537 119.571 120.300 -0.320 0.000 2.750 199 Y HA 0.524 5.057 4.550 -0.029 0.000 0.335 199 Y C -1.172 174.620 175.900 -0.179 0.000 1.252 199 Y CA -1.523 56.401 58.100 -0.292 0.000 1.064 199 Y CB 0.578 38.689 38.460 -0.582 0.000 1.321 199 Y HN -0.118 nan 8.280 nan 0.000 0.451 200 N N 0.887 119.646 118.700 0.098 0.000 2.425 200 N HA 0.675 5.398 4.740 -0.029 0.000 0.268 200 N C -1.145 174.451 175.510 0.144 0.000 0.991 200 N CA -0.488 52.598 53.050 0.061 0.000 0.931 200 N CB 1.080 39.600 38.487 0.055 0.000 1.130 200 N HN 0.947 nan 8.380 nan 0.000 0.493 201 A N 3.428 126.312 122.820 0.106 0.000 2.301 201 A HA 0.455 4.758 4.320 -0.029 0.000 0.298 201 A C -0.811 176.709 177.584 -0.107 0.000 1.185 201 A CA -0.456 51.557 52.037 -0.040 0.000 0.830 201 A CB 0.598 19.530 19.000 -0.113 0.000 1.112 201 A HN 0.656 nan 8.150 nan 0.000 0.508 202 L N 2.936 124.062 121.223 -0.162 0.000 2.341 202 L HA 0.746 5.069 4.340 -0.029 0.000 0.278 202 L C -1.410 175.470 176.870 0.016 0.000 1.005 202 L CA -0.231 54.632 54.840 0.038 0.000 0.818 202 L CB 1.039 43.163 42.059 0.108 0.000 1.259 202 L HN 0.661 nan 8.230 nan 0.000 0.418 203 Y N 2.946 123.467 120.300 0.368 0.000 2.562 203 Y HA 0.536 5.069 4.550 -0.029 0.000 0.343 203 Y C -1.282 174.968 175.900 0.584 0.000 1.025 203 Y CA -0.191 58.149 58.100 0.400 0.000 1.082 203 Y CB 1.986 40.675 38.460 0.382 0.000 1.264 203 Y HN 0.643 nan 8.280 nan 0.000 0.478 204 W N 2.786 124.335 121.300 0.414 0.000 2.647 204 W HA 0.422 5.065 4.660 -0.029 0.000 0.328 204 W C -2.042 174.550 176.519 0.123 0.000 1.018 204 W CA -1.765 55.721 57.345 0.235 0.000 1.245 204 W CB 0.511 29.921 29.460 -0.084 0.000 1.356 204 W HN 0.404 nan 8.180 nan 0.000 0.443 205 Y N 7.253 127.589 120.300 0.060 0.000 2.627 205 Y HA 0.086 4.619 4.550 -0.029 0.000 0.347 205 Y C 1.750 177.361 175.900 -0.481 0.000 1.099 205 Y CA 0.151 58.177 58.100 -0.123 0.000 1.408 205 Y CB 0.565 39.088 38.460 0.105 0.000 1.247 205 Y HN 0.405 nan 8.280 nan 0.000 0.506 206 M N 1.543 120.610 119.600 -0.888 0.000 2.082 206 M HA -0.225 4.238 4.480 -0.029 0.000 0.258 206 M C 0.497 176.648 176.300 -0.247 0.000 1.069 206 M CA 1.858 56.591 55.300 -0.945 0.000 1.102 206 M CB -0.111 31.931 32.600 -0.930 0.000 1.336 206 M HN 0.647 nan 8.290 nan 0.000 0.404 207 N N -1.143 117.439 118.700 -0.197 0.000 2.825 207 N HA 0.532 5.255 4.740 -0.029 0.000 0.253 207 N C -1.371 174.126 175.510 -0.022 0.000 1.426 207 N CA -0.632 52.382 53.050 -0.060 0.000 0.851 207 N CB 2.079 40.483 38.487 -0.137 0.000 1.470 207 N HN 0.103 nan 8.380 nan 0.000 0.517 208 S N -2.142 113.605 115.700 0.078 0.000 2.611 208 S HA 0.508 4.961 4.470 -0.029 0.000 0.268 208 S C 0.048 174.713 174.600 0.108 0.000 1.156 208 S CA -0.429 57.757 58.200 -0.023 0.000 0.817 208 S CB 0.989 63.970 63.200 -0.364 0.000 1.122 208 S HN 0.786 nan 8.310 nan 0.000 0.466 209 G N -0.261 108.528 108.800 -0.019 0.000 3.314 209 G HA2 0.253 4.196 3.960 -0.029 0.000 0.238 209 G HA3 0.253 4.196 3.960 -0.029 0.000 0.238 209 G C -0.190 174.780 174.900 0.115 0.000 1.184 209 G CA -0.366 44.780 45.100 0.077 0.000 0.806 209 G HN 0.798 nan 8.290 nan 0.000 0.536 210 H N 0.413 119.590 119.070 0.179 0.000 3.004 210 H HA 0.307 4.846 4.556 -0.029 0.000 0.267 210 H C 0.384 175.773 175.328 0.100 0.000 1.165 210 H CA -1.002 55.132 56.048 0.144 0.000 1.450 210 H CB 1.063 30.929 29.762 0.172 0.000 1.488 210 H HN -0.037 nan 8.280 nan 0.000 0.478 211 V N 2.306 122.317 119.914 0.161 0.000 5.830 211 V HA -0.270 3.832 4.120 -0.029 0.000 0.274 211 V C 0.247 176.406 176.094 0.109 0.000 0.632 211 V CA 0.844 63.187 62.300 0.072 0.000 0.594 211 V CB -1.683 30.122 31.823 -0.029 0.000 0.249 211 V HN 0.763 nan 8.190 nan 0.000 0.697 212 Q N 1.589 121.453 119.800 0.108 0.000 2.274 212 Q HA 0.562 4.884 4.340 -0.029 0.000 0.256 212 Q C 1.095 177.094 176.000 -0.001 0.000 0.927 212 Q CA 0.440 56.288 55.803 0.074 0.000 0.939 212 Q CB 1.696 30.451 28.738 0.028 0.000 1.201 212 Q HN 0.798 nan 8.270 nan 0.000 0.426 213 T N -0.213 114.333 114.554 -0.013 0.000 3.023 213 T HA 0.370 4.702 4.350 -0.029 0.000 0.253 213 T C 0.128 174.784 174.700 -0.073 0.000 1.038 213 T CA -0.027 62.050 62.100 -0.039 0.000 0.962 213 T CB 0.297 69.149 68.868 -0.027 0.000 1.018 213 T HN 0.513 nan 8.240 nan 0.000 0.521 214 E N 0.969 121.113 120.200 -0.093 0.000 2.369 214 E HA 0.558 4.891 4.350 -0.029 0.000 0.270 214 E C -0.868 175.635 176.600 -0.160 0.000 0.909 214 E CA -0.799 55.539 56.400 -0.103 0.000 0.775 214 E CB 2.324 31.979 29.700 -0.074 0.000 1.270 214 E HN 0.093 nan 8.360 nan 0.000 0.445 215 S N 1.036 116.658 115.700 -0.129 0.000 2.566 215 S HA 0.045 4.498 4.470 -0.029 0.000 0.280 215 S C -0.447 174.118 174.600 -0.059 0.000 1.343 215 S CA -0.121 57.986 58.200 -0.155 0.000 1.036 215 S CB 0.048 63.212 63.200 -0.059 0.000 0.866 215 S HN 0.220 nan 8.310 nan 0.000 0.526 216 Y N 1.567 121.870 120.300 0.005 0.000 2.379 216 Y HA 0.301 4.834 4.550 -0.029 0.000 0.337 216 Y C 1.229 177.148 175.900 0.032 0.000 1.238 216 Y CA -0.326 57.785 58.100 0.018 0.000 1.405 216 Y CB 0.428 38.894 38.460 0.010 0.000 1.310 216 Y HN 0.449 nan 8.280 nan 0.000 0.569 217 R N 2.981 123.627 120.500 0.243 0.000 2.514 217 R HA 0.581 4.904 4.340 -0.029 0.000 0.301 217 R C -0.275 176.111 176.300 0.142 0.000 0.962 217 R CA -0.850 55.327 56.100 0.129 0.000 0.882 217 R CB 1.677 32.007 30.300 0.050 0.000 1.143 217 R HN 0.723 nan 8.270 nan 0.000 0.452 218 M N 0.032 119.678 119.600 0.078 0.000 2.513 218 M HA 0.771 5.234 4.480 -0.029 0.000 0.250 218 M C 0.537 176.832 176.300 -0.008 0.000 1.145 218 M CA 0.017 55.343 55.300 0.044 0.000 0.948 218 M CB 1.013 33.600 32.600 -0.020 0.000 1.405 218 M HN 0.665 nan 8.290 nan 0.000 0.546 219 G N 0.249 108.973 108.800 -0.126 0.000 2.508 219 G HA2 -0.138 3.805 3.960 -0.029 0.000 0.220 219 G HA3 -0.138 3.805 3.960 -0.029 0.000 0.220 219 G C -1.529 173.441 174.900 0.117 0.000 1.287 219 G CA -0.269 44.803 45.100 -0.047 0.000 0.916 219 G HN 0.940 nan 8.290 nan 0.000 0.574 220 L N 2.066 123.498 121.223 0.348 0.000 2.281 220 L HA 0.538 4.861 4.340 -0.029 0.000 0.285 220 L C 0.640 177.643 176.870 0.220 0.000 1.074 220 L CA -0.390 54.703 54.840 0.421 0.000 0.817 220 L CB 0.295 42.609 42.059 0.425 0.000 1.168 220 L HN 0.599 nan 8.230 nan 0.000 0.434 221 H N 4.590 123.783 119.070 0.206 0.000 2.473 221 H HA 0.588 5.127 4.556 -0.028 0.000 0.327 221 H C 0.596 176.134 175.328 0.352 0.000 1.105 221 H CA 0.165 56.315 56.048 0.170 0.000 1.280 221 H CB 1.385 31.140 29.762 -0.012 0.000 1.450 221 H HN 0.918 nan 8.280 nan 0.000 0.492 222 G N 3.607 112.701 108.800 0.491 0.000 2.545 222 G HA2 -0.207 3.735 3.960 -0.029 0.000 0.216 222 G HA3 -0.207 3.735 3.960 -0.029 0.000 0.216 222 G C -2.712 172.242 174.900 0.091 0.000 1.314 222 G CA -1.233 44.111 45.100 0.408 0.000 0.906 222 G HN 0.470 nan 8.290 nan 0.000 0.563 223 P HA 0.470 nan 4.420 nan 0.000 0.268 223 P C -0.715 176.539 177.300 -0.076 0.000 1.208 223 P CA 0.408 63.337 63.100 -0.285 0.000 0.777 223 P CB 0.120 31.310 31.700 -0.849 0.000 0.875 224 Y N -1.950 118.215 120.300 -0.225 0.000 2.545 224 Y HA 0.793 5.326 4.550 -0.029 0.000 0.348 224 Y C -0.686 175.122 175.900 -0.152 0.000 1.002 224 Y CA -1.520 56.388 58.100 -0.320 0.000 1.039 224 Y CB 0.837 39.037 38.460 -0.434 0.000 1.271 224 Y HN 0.119 nan 8.280 nan 0.000 0.467 225 S N 3.434 119.084 115.700 -0.083 0.000 2.561 225 S HA 0.494 4.946 4.470 -0.029 0.000 0.303 225 S C -1.017 173.506 174.600 -0.128 0.000 1.110 225 S CA -0.743 57.388 58.200 -0.114 0.000 1.034 225 S CB 1.210 64.408 63.200 -0.003 0.000 1.010 225 S HN 0.822 nan 8.310 nan 0.000 0.482 226 M N 4.562 124.056 119.600 -0.177 0.000 2.055 226 M HA 0.415 4.878 4.480 -0.029 0.000 0.347 226 M C -1.689 174.516 176.300 -0.158 0.000 1.123 226 M CA -0.574 54.624 55.300 -0.169 0.000 1.035 226 M CB 0.301 32.808 32.600 -0.155 0.000 1.484 226 M HN 0.746 nan 8.290 nan 0.000 0.428 227 Y N 4.341 124.470 120.300 -0.284 0.000 2.310 227 Y HA 0.479 5.012 4.550 -0.028 0.000 0.326 227 Y C -1.580 174.085 175.900 -0.390 0.000 1.151 227 Y CA -0.065 57.922 58.100 -0.187 0.000 1.195 227 Y CB 0.838 39.221 38.460 -0.129 0.000 1.210 227 Y HN 0.573 nan 8.280 nan 0.000 0.483 228 F N 3.281 123.196 119.950 -0.059 0.000 2.445 228 F HA 0.453 4.963 4.527 -0.028 0.000 0.348 228 F C -0.050 175.695 175.800 -0.092 0.000 1.125 228 F CA -0.440 57.456 58.000 -0.174 0.000 0.983 228 F CB 1.494 40.272 39.000 -0.370 0.000 1.198 228 F HN 0.324 nan 8.300 nan 0.000 0.436 229 S N 2.834 118.593 115.700 0.099 0.000 2.664 229 S HA 0.558 5.011 4.470 -0.029 0.000 0.304 229 S C 0.834 175.582 174.600 0.247 0.000 1.099 229 S CA -0.971 57.359 58.200 0.216 0.000 1.003 229 S CB 2.494 65.788 63.200 0.156 0.000 1.092 229 S HN 0.628 nan 8.310 nan 0.000 0.525 230 R N 0.832 121.478 120.500 0.243 0.000 2.040 230 R HA 0.202 4.525 4.340 -0.029 0.000 0.219 230 R C 1.134 177.422 176.300 -0.019 0.000 1.216 230 R CA 0.726 56.861 56.100 0.058 0.000 0.952 230 R CB -0.437 29.768 30.300 -0.158 0.000 0.833 230 R HN 0.508 nan 8.270 nan 0.000 0.456 231 S N -0.588 115.095 115.700 -0.028 0.000 2.666 231 S HA 0.218 4.671 4.470 -0.029 0.000 0.239 231 S C 0.301 174.894 174.600 -0.012 0.000 1.031 231 S CA -0.277 57.908 58.200 -0.025 0.000 1.015 231 S CB 1.434 64.607 63.200 -0.045 0.000 0.981 231 S HN 0.444 nan 8.310 nan 0.000 0.547 232 G N 1.083 109.884 108.800 0.002 0.000 2.599 232 G HA2 0.444 4.387 3.960 -0.029 0.000 0.264 232 G HA3 0.444 4.387 3.960 -0.029 0.000 0.264 232 G C -0.696 174.177 174.900 -0.045 0.000 1.200 232 G CA 0.060 45.153 45.100 -0.013 0.000 0.896 232 G HN 0.221 nan 8.290 nan 0.000 0.536 233 T N 2.675 117.180 114.554 -0.082 0.000 2.815 233 T HA 0.487 4.820 4.350 -0.029 0.000 0.289 233 T C -2.184 172.389 174.700 -0.212 0.000 1.000 233 T CA -0.615 61.409 62.100 -0.128 0.000 0.958 233 T CB 1.791 70.607 68.868 -0.086 0.000 0.944 233 T HN 0.495 nan 8.240 nan 0.000 0.442 234 P HA 0.236 nan 4.420 nan 0.000 0.275 234 P C 0.057 177.174 177.300 -0.305 0.000 1.227 234 P CA -0.366 62.384 63.100 -0.584 0.000 0.781 234 P CB 0.820 31.769 31.700 -1.252 0.000 0.906 235 S N 0.844 116.421 115.700 -0.206 0.000 2.584 235 S HA 0.075 4.528 4.470 -0.029 0.000 0.270 235 S C 1.464 176.016 174.600 -0.079 0.000 1.346 235 S CA 0.318 58.460 58.200 -0.096 0.000 1.018 235 S CB -0.067 63.109 63.200 -0.039 0.000 0.899 235 S HN 0.652 nan 8.310 nan 0.000 0.542 236 T N 0.739 115.272 114.554 -0.036 0.000 3.113 236 T HA 0.139 4.471 4.350 -0.029 0.000 0.256 236 T C 0.530 175.241 174.700 0.018 0.000 1.131 236 T CA 0.044 62.136 62.100 -0.013 0.000 1.074 236 T CB -0.262 68.608 68.868 0.003 0.000 0.944 236 T HN 0.341 nan 8.240 nan 0.000 0.516 237 S N 2.004 117.720 115.700 0.026 0.000 3.072 237 S HA 0.433 4.886 4.470 -0.029 0.000 0.306 237 S C -0.199 174.446 174.600 0.075 0.000 1.207 237 S CA -0.452 57.775 58.200 0.045 0.000 1.008 237 S CB -0.639 62.587 63.200 0.043 0.000 1.390 237 S HN 0.481 nan 8.310 nan 0.000 0.523 238 I N 2.408 123.031 120.570 0.087 0.000 2.439 238 I HA 0.211 4.364 4.170 -0.029 0.000 0.283 238 I C -0.329 175.858 176.117 0.117 0.000 1.023 238 I CA -0.816 60.577 61.300 0.154 0.000 1.100 238 I CB 1.606 39.739 38.000 0.221 0.000 1.238 238 I HN 0.280 nan 8.210 nan 0.000 0.445 239 D N 4.639 125.116 120.400 0.129 0.000 2.401 239 D HA 0.053 4.676 4.640 -0.029 0.000 0.254 239 D C 0.941 177.206 176.300 -0.059 0.000 1.192 239 D CA 0.262 54.296 54.000 0.056 0.000 0.885 239 D CB 1.149 42.010 40.800 0.102 0.000 1.147 239 D HN 0.672 nan 8.370 nan 0.000 0.478 240 T N -0.780 113.586 114.554 -0.312 0.000 3.132 240 T HA 0.037 4.370 4.350 -0.029 0.000 0.274 240 T C 1.525 175.695 174.700 -0.884 0.000 1.011 240 T CA 0.224 61.832 62.100 -0.819 0.000 0.899 240 T CB -0.242 68.290 68.868 -0.560 0.000 1.089 240 T HN 0.233 nan 8.240 nan 0.000 0.543 241 S N 1.912 117.323 115.700 -0.482 0.000 2.447 241 S HA -0.087 4.366 4.470 -0.029 0.000 0.233 241 S C 1.700 176.152 174.600 -0.247 0.000 1.006 241 S CA 0.491 58.560 58.200 -0.219 0.000 0.957 241 S CB -1.322 61.835 63.200 -0.071 0.000 0.773 241 S HN 0.737 nan 8.310 nan 0.000 0.507 242 F N -0.246 119.601 119.950 -0.171 0.000 2.494 242 F HA 0.195 4.705 4.527 -0.028 0.000 0.298 242 F C 1.609 177.119 175.800 -0.484 0.000 1.106 242 F CA -0.057 57.699 58.000 -0.406 0.000 1.452 242 F CB -1.221 37.309 39.000 -0.783 0.000 1.085 242 F HN 0.090 nan 8.300 nan 0.000 0.569 243 F N 1.387 120.860 119.950 -0.795 0.000 2.307 243 F HA -0.121 4.390 4.527 -0.028 0.000 0.301 243 F C 2.565 177.824 175.800 -0.901 0.000 1.076 243 F CA 0.745 58.202 58.000 -0.905 0.000 1.383 243 F CB -0.451 37.758 39.000 -1.318 0.000 1.055 243 F HN 0.179 nan 8.300 nan 0.000 0.526 244 A N -0.619 121.988 122.820 -0.354 0.000 2.019 244 A HA -0.168 4.135 4.320 -0.029 0.000 0.219 244 A C 1.603 179.140 177.584 -0.079 0.000 1.164 244 A CA 1.831 53.859 52.037 -0.016 0.000 0.644 244 A CB -0.428 18.650 19.000 0.130 0.000 0.805 244 A HN 0.278 nan 8.150 nan 0.000 0.449 245 D N -0.869 119.435 120.400 -0.159 0.000 2.369 245 D HA 0.190 4.813 4.640 -0.029 0.000 0.211 245 D C 0.706 176.908 176.300 -0.163 0.000 1.077 245 D CA 0.239 54.162 54.000 -0.128 0.000 0.842 245 D CB 0.373 41.105 40.800 -0.114 0.000 0.947 245 D HN 0.437 nan 8.370 nan 0.000 0.509 246 L N 0.576 121.652 121.223 -0.246 0.000 2.910 246 L HA 0.129 4.451 4.340 -0.029 0.000 0.252 246 L C -0.218 176.519 176.870 -0.221 0.000 1.195 246 L CA -0.164 54.519 54.840 -0.262 0.000 1.003 246 L CB 0.192 42.004 42.059 -0.413 0.000 1.328 246 L HN -0.222 nan 8.230 nan 0.000 0.540 247 D N 1.299 121.606 120.400 -0.157 0.000 2.701 247 D HA -0.181 4.442 4.640 -0.029 0.000 0.235 247 D C 0.111 176.322 176.300 -0.147 0.000 1.155 247 D CA 0.646 54.585 54.000 -0.101 0.000 0.649 247 D CB -0.621 40.148 40.800 -0.052 0.000 1.050 247 D HN 0.157 nan 8.370 nan 0.000 0.425 248 I N 0.917 121.334 120.570 -0.256 0.000 2.452 248 I HA 0.011 4.164 4.170 -0.029 0.000 0.287 248 I C 1.403 177.433 176.117 -0.145 0.000 1.079 248 I CA 0.055 61.098 61.300 -0.428 0.000 1.387 248 I CB 0.324 38.036 38.000 -0.480 0.000 1.404 248 I HN -0.218 nan 8.210 nan 0.000 0.522 249 K N 4.472 124.808 120.400 -0.107 0.000 2.451 249 K HA 0.217 4.520 4.320 -0.029 0.000 0.280 249 K C 1.154 177.527 176.600 -0.378 0.000 1.020 249 K CA 0.679 56.761 56.287 -0.340 0.000 1.008 249 K CB 0.295 32.393 32.500 -0.670 0.000 0.917 249 K HN 0.939 nan 8.250 nan 0.000 0.478 250 G N 2.382 111.064 108.800 -0.196 0.000 2.184 250 G HA2 -0.341 3.602 3.960 -0.029 0.000 0.264 250 G HA3 -0.341 3.602 3.960 -0.029 0.000 0.264 250 G C -0.213 174.795 174.900 0.180 0.000 0.975 250 G CA 0.216 45.421 45.100 0.175 0.000 0.642 250 G HN 0.701 nan 8.290 nan 0.000 0.536 251 Y N 1.059 121.370 120.300 0.019 0.000 2.436 251 Y HA 0.466 4.999 4.550 -0.029 0.000 0.336 251 Y C 0.294 176.196 175.900 0.003 0.000 1.049 251 Y CA -0.341 57.767 58.100 0.012 0.000 1.294 251 Y CB 0.965 39.419 38.460 -0.010 0.000 1.179 251 Y HN 0.108 nan 8.280 nan 0.000 0.520 252 V N 7.422 127.013 119.914 -0.538 0.000 2.384 252 V HA 0.602 4.705 4.120 -0.029 0.000 0.287 252 V C 0.282 175.963 176.094 -0.689 0.000 1.020 252 V CA -0.705 61.349 62.300 -0.410 0.000 0.850 252 V CB 0.699 32.400 31.823 -0.204 0.000 0.987 252 V HN 0.977 nan 8.190 nan 0.000 0.436 253 A N 4.059 126.651 122.820 -0.380 0.000 2.272 253 A HA 0.744 5.047 4.320 -0.029 0.000 0.275 253 A C 1.677 179.163 177.584 -0.163 0.000 1.096 253 A CA 0.333 52.241 52.037 -0.215 0.000 0.822 253 A CB 0.370 19.401 19.000 0.052 0.000 1.088 253 A HN 1.272 nan 8.150 nan 0.000 0.495 254 A N 0.466 123.230 122.820 -0.094 0.000 1.915 254 A HA -0.208 4.095 4.320 -0.029 0.000 0.220 254 A C 2.349 179.885 177.584 -0.080 0.000 1.198 254 A CA 3.101 55.087 52.037 -0.085 0.000 0.647 254 A CB -1.462 17.507 19.000 -0.052 0.000 0.825 254 A HN 1.761 nan 8.150 nan 0.000 0.456 255 S N -0.981 114.685 115.700 -0.056 0.000 2.474 255 S HA 0.115 4.567 4.470 -0.029 0.000 0.235 255 S C 1.622 176.188 174.600 -0.056 0.000 0.997 255 S CA 1.015 59.186 58.200 -0.048 0.000 0.949 255 S CB -0.643 62.540 63.200 -0.029 0.000 0.766 255 S HN 0.802 nan 8.310 nan 0.000 0.517 256 G N 0.697 109.455 108.800 -0.071 0.000 3.141 256 G HA2 0.305 4.248 3.960 -0.029 0.000 0.218 256 G HA3 0.305 4.248 3.960 -0.029 0.000 0.218 256 G C 0.450 175.298 174.900 -0.086 0.000 1.170 256 G CA -0.644 44.413 45.100 -0.071 0.000 0.769 256 G HN 0.395 nan 8.290 nan 0.000 0.546 257 R N -1.300 119.135 120.500 -0.107 0.000 2.873 257 R HA 0.673 4.996 4.340 -0.029 0.000 0.264 257 R C -0.038 176.176 176.300 -0.144 0.000 1.026 257 R CA -0.337 55.679 56.100 -0.139 0.000 1.002 257 R CB 2.003 32.196 30.300 -0.177 0.000 1.174 257 R HN 0.132 nan 8.270 nan 0.000 0.488 258 G N 0.357 109.043 108.800 -0.189 0.000 2.949 258 G HA2 0.586 4.529 3.960 -0.029 0.000 0.285 258 G HA3 0.586 4.529 3.960 -0.029 0.000 0.285 258 G C -1.329 173.399 174.900 -0.287 0.000 1.395 258 G CA -0.571 44.414 45.100 -0.191 0.000 0.901 258 G HN 0.318 nan 8.290 nan 0.000 0.519 259 K N -1.250 118.990 120.400 -0.266 0.000 2.433 259 K HA 0.698 5.001 4.320 -0.029 0.000 0.252 259 K C -1.499 174.913 176.600 -0.312 0.000 1.015 259 K CA -0.845 55.237 56.287 -0.342 0.000 0.860 259 K CB 2.800 35.151 32.500 -0.249 0.000 1.359 259 K HN 0.236 nan 8.250 nan 0.000 0.452 260 V N 1.118 120.807 119.914 -0.376 0.000 2.487 260 V HA 0.640 4.743 4.120 -0.029 0.000 0.298 260 V C -0.808 175.313 176.094 0.045 0.000 1.028 260 V CA -0.711 61.503 62.300 -0.144 0.000 0.860 260 V CB 1.293 33.049 31.823 -0.112 0.000 0.991 260 V HN 0.910 nan 8.190 nan 0.000 0.427 261 A N 3.237 126.049 122.820 -0.012 0.000 2.423 261 A HA 1.084 5.387 4.320 -0.029 0.000 0.304 261 A C 0.146 177.471 177.584 -0.431 0.000 1.104 261 A CA 0.018 51.923 52.037 -0.221 0.000 0.757 261 A CB 2.117 21.010 19.000 -0.178 0.000 1.313 261 A HN 1.619 nan 8.150 nan 0.000 0.423 262 G N -0.846 107.361 108.800 -0.988 0.000 2.360 262 G HA2 0.525 4.468 3.960 -0.029 0.000 0.276 262 G HA3 0.525 4.468 3.960 -0.029 0.000 0.276 262 G C -1.104 173.308 174.900 -0.813 0.000 1.256 262 G CA 0.170 44.849 45.100 -0.702 0.000 0.890 262 G HN 1.153 nan 8.290 nan 0.000 0.486 263 T N 0.475 114.887 114.554 -0.237 0.000 2.881 263 T HA 0.741 5.074 4.350 -0.029 0.000 0.290 263 T C 0.043 174.851 174.700 0.180 0.000 1.000 263 T CA 0.373 62.488 62.100 0.025 0.000 0.978 263 T CB 1.541 70.423 68.868 0.024 0.000 0.997 263 T HN 1.480 nan 8.240 nan 0.000 0.443 264 A N 2.737 125.681 122.820 0.207 0.000 2.310 264 A HA 0.866 5.169 4.320 -0.029 0.000 0.299 264 A C 0.237 177.749 177.584 -0.119 0.000 1.147 264 A CA -0.620 51.253 52.037 -0.274 0.000 0.818 264 A CB 0.434 18.922 19.000 -0.853 0.000 1.096 264 A HN 1.025 nan 8.150 nan 0.000 0.495 265 S N 0.059 115.648 115.700 -0.185 0.000 2.579 265 S HA 0.790 5.242 4.470 -0.029 0.000 0.272 265 S C 0.394 175.023 174.600 0.048 0.000 1.141 265 S CA 0.064 58.291 58.200 0.046 0.000 0.843 265 S CB 1.335 64.600 63.200 0.109 0.000 1.122 265 S HN 2.554 nan 8.310 nan 0.000 0.468 266 G N 0.158 108.996 108.800 0.063 0.000 2.284 266 G HA2 0.073 4.015 3.960 -0.029 0.000 0.216 266 G HA3 0.073 4.015 3.960 -0.029 0.000 0.216 266 G C 0.506 175.382 174.900 -0.039 0.000 1.009 266 G CA 0.056 45.178 45.100 0.035 0.000 0.625 266 G HN 1.735 nan 8.290 nan 0.000 0.501 267 A N 0.303 122.958 122.820 -0.275 0.000 2.292 267 A HA 0.500 4.803 4.320 -0.029 0.000 0.265 267 A C 0.404 178.099 177.584 0.186 0.000 1.133 267 A CA 0.628 52.466 52.037 -0.330 0.000 0.807 267 A CB 0.057 18.433 19.000 -1.040 0.000 1.102 267 A HN 0.405 nan 8.150 nan 0.000 0.502 268 D N 0.199 120.734 120.400 0.225 0.000 2.382 268 D HA 0.095 4.718 4.640 -0.029 0.000 0.259 268 D C 1.343 177.974 176.300 0.552 0.000 1.224 268 D CA 0.869 55.060 54.000 0.318 0.000 0.894 268 D CB 0.649 41.561 40.800 0.186 0.000 1.127 268 D HN 0.467 nan 8.370 nan 0.000 0.487 269 S N 1.348 117.276 115.700 0.380 0.000 2.603 269 S HA -0.114 4.339 4.470 -0.029 0.000 0.220 269 S C 1.640 176.243 174.600 0.005 0.000 0.967 269 S CA 0.450 58.732 58.200 0.137 0.000 0.920 269 S CB -0.106 63.141 63.200 0.078 0.000 0.773 269 S HN 0.367 nan 8.310 nan 0.000 0.529 270 S N 0.585 116.330 115.700 0.074 0.000 2.603 270 S HA 0.319 4.772 4.470 -0.029 0.000 0.220 270 S C 0.469 175.092 174.600 0.037 0.000 0.967 270 S CA -0.391 57.828 58.200 0.031 0.000 0.920 270 S CB -0.549 62.672 63.200 0.035 0.000 0.773 270 S HN 0.533 nan 8.310 nan 0.000 0.529 271 M N 1.795 121.452 119.600 0.095 0.000 2.598 271 M HA 0.442 4.905 4.480 -0.029 0.000 0.317 271 M C -1.103 175.258 176.300 0.102 0.000 1.179 271 M CA -0.874 54.508 55.300 0.138 0.000 0.936 271 M CB 1.382 34.128 32.600 0.243 0.000 1.713 271 M HN -0.076 nan 8.290 nan 0.000 0.460 272 D N 1.215 121.706 120.400 0.151 0.000 2.443 272 D HA 0.066 4.688 4.640 -0.029 0.000 0.239 272 D C -1.146 175.462 176.300 0.514 0.000 1.136 272 D CA 0.766 54.899 54.000 0.222 0.000 0.879 272 D CB 0.602 41.583 40.800 0.302 0.000 1.195 272 D HN 0.248 nan 8.370 nan 0.000 0.443 273 W N 1.282 122.792 121.300 0.351 0.000 2.573 273 W HA 0.488 5.162 4.660 0.024 0.000 0.326 273 W C -0.450 176.321 176.519 0.419 0.000 1.049 273 W CA -0.852 56.734 57.345 0.403 0.000 1.220 273 W CB 0.795 30.538 29.460 0.472 0.000 1.373 273 W HN -0.098 nan 8.180 nan 0.000 0.507 274 V N 3.433 123.723 119.914 0.627 0.000 2.588 274 V HA 0.485 4.588 4.120 -0.029 0.000 0.304 274 V C -0.516 175.778 176.094 0.333 0.000 1.042 274 V CA -1.072 61.473 62.300 0.408 0.000 0.877 274 V CB 2.067 34.087 31.823 0.328 0.000 0.996 274 V HN 0.212 nan 8.190 nan 0.000 0.425 275 V N 4.337 124.264 119.914 0.021 0.000 2.435 275 V HA 0.482 4.584 4.120 -0.029 0.000 0.290 275 V C -0.321 175.524 176.094 -0.414 0.000 1.030 275 V CA -0.524 61.520 62.300 -0.426 0.000 0.881 275 V CB 1.411 32.569 31.823 -1.108 0.000 0.983 275 V HN 0.953 nan 8.190 nan 0.000 0.445 276 H N 4.841 123.609 119.070 -0.503 0.000 2.589 276 H HA 0.429 4.967 4.556 -0.029 0.000 0.351 276 H C -1.744 173.460 175.328 -0.207 0.000 1.074 276 H CA -0.855 55.152 56.048 -0.069 0.000 1.203 276 H CB 1.383 31.354 29.762 0.348 0.000 1.558 276 H HN 0.611 nan 8.280 nan 0.000 0.522 277 W N 6.432 127.908 121.300 0.293 0.000 2.702 277 W HA 0.255 4.897 4.660 -0.029 0.000 0.331 277 W C -1.331 175.369 176.519 0.302 0.000 1.049 277 W CA -0.869 56.546 57.345 0.116 0.000 1.230 277 W CB 1.601 31.064 29.460 0.005 0.000 1.408 277 W HN 0.559 nan 8.180 nan 0.000 0.492 278 Y N 0.773 121.302 120.300 0.380 0.000 2.581 278 Y HA 0.611 5.143 4.550 -0.030 0.000 0.337 278 Y C -0.886 175.174 175.900 0.266 0.000 1.108 278 Y CA -1.250 57.065 58.100 0.358 0.000 1.033 278 Y CB 1.155 39.704 38.460 0.148 0.000 1.318 278 Y HN 0.457 nan 8.280 nan 0.000 0.459 279 N N -0.696 118.168 118.700 0.275 0.000 3.316 279 N HA 0.265 4.987 4.740 -0.029 0.000 0.300 279 N C -0.605 174.978 175.510 0.122 0.000 1.567 279 N CA -0.664 52.420 53.050 0.056 0.000 0.821 279 N CB 0.329 38.645 38.487 -0.286 0.000 1.748 279 N HN 0.566 nan 8.380 nan 0.000 0.603 280 D N -0.625 119.805 120.400 0.049 0.000 2.309 280 D HA 0.037 4.660 4.640 -0.029 0.000 0.212 280 D C 1.289 177.616 176.300 0.045 0.000 0.968 280 D CA 1.542 55.574 54.000 0.054 0.000 0.882 280 D CB -0.220 40.596 40.800 0.027 0.000 0.918 280 D HN 0.626 nan 8.370 nan 0.000 0.503 281 A N -0.392 122.442 122.820 0.023 0.000 1.942 281 A HA 0.578 4.881 4.320 -0.029 0.000 0.209 281 A C 1.028 178.640 177.584 0.047 0.000 1.214 281 A CA 0.953 53.007 52.037 0.029 0.000 0.686 281 A CB 0.424 19.432 19.000 0.013 0.000 0.871 281 A HN 0.192 nan 8.150 nan 0.000 0.460 282 A N -0.572 122.308 122.820 0.099 0.000 2.606 282 A HA 0.625 4.928 4.320 -0.029 0.000 0.293 282 A C -1.339 176.298 177.584 0.088 0.000 1.082 282 A CA -0.500 51.559 52.037 0.036 0.000 0.685 282 A CB 0.787 19.846 19.000 0.098 0.000 1.284 282 A HN 0.530 nan 8.150 nan 0.000 0.408 283 Q N 0.275 119.942 119.800 -0.222 0.000 2.347 283 Q HA 0.820 5.143 4.340 -0.029 0.000 0.271 283 Q C -1.876 173.795 176.000 -0.549 0.000 1.064 283 Q CA -0.658 55.137 55.803 -0.013 0.000 0.800 283 Q CB 1.893 30.810 28.738 0.297 0.000 1.304 283 Q HN 0.637 nan 8.270 nan 0.000 0.438 284 Y N 0.474 120.913 120.300 0.231 0.000 2.588 284 Y HA 0.775 5.308 4.550 -0.030 0.000 0.343 284 Y C -1.136 175.026 175.900 0.435 0.000 1.065 284 Y CA -0.744 57.347 58.100 -0.015 0.000 1.038 284 Y CB 1.739 40.174 38.460 -0.042 0.000 1.297 284 Y HN 0.881 nan 8.280 nan 0.000 0.467 285 W N -0.898 120.736 121.300 0.558 0.000 3.066 285 W HA 0.785 5.427 4.660 -0.030 0.000 0.330 285 W C -1.642 175.089 176.519 0.353 0.000 1.253 285 W CA -1.302 56.276 57.345 0.388 0.000 1.187 285 W CB 1.285 30.756 29.460 0.019 0.000 1.434 285 W HN 0.575 nan 8.180 nan 0.000 0.572 286 T N 0.540 115.425 114.554 0.550 0.000 3.012 286 T HA 0.408 4.741 4.350 -0.029 0.000 0.330 286 T C -1.664 173.202 174.700 0.277 0.000 1.321 286 T CA -0.658 61.699 62.100 0.428 0.000 1.067 286 T CB 0.555 69.719 68.868 0.493 0.000 1.235 286 T HN 0.422 nan 8.240 nan 0.000 0.479 287 Y N 2.399 122.901 120.300 0.336 0.000 2.480 287 Y HA 0.360 4.895 4.550 -0.025 0.000 0.338 287 Y C 1.812 177.901 175.900 0.316 0.000 1.220 287 Y CA 0.290 58.569 58.100 0.299 0.000 1.430 287 Y CB 0.785 39.390 38.460 0.242 0.000 1.311 287 Y HN 0.701 nan 8.280 nan 0.000 0.575 288 T N -0.837 114.026 114.554 0.514 0.000 2.902 288 T HA 0.454 4.787 4.350 -0.029 0.000 0.280 288 T C 0.288 175.178 174.700 0.317 0.000 0.992 288 T CA -0.760 61.613 62.100 0.454 0.000 1.015 288 T CB 1.160 70.345 68.868 0.528 0.000 1.044 288 T HN 0.699 nan 8.240 nan 0.000 0.520 289 S N 0.864 116.705 115.700 0.236 0.000 2.617 289 S HA 0.178 4.631 4.470 -0.029 0.000 0.259 289 S C 1.704 176.322 174.600 0.030 0.000 1.301 289 S CA -0.089 58.181 58.200 0.117 0.000 0.984 289 S CB 0.290 63.548 63.200 0.096 0.000 0.954 289 S HN 1.222 nan 8.310 nan 0.000 0.572 290 S N 0.248 115.918 115.700 -0.050 0.000 2.474 290 S HA -0.102 4.351 4.470 -0.029 0.000 0.235 290 S C 1.669 176.185 174.600 -0.140 0.000 0.997 290 S CA 0.854 58.954 58.200 -0.167 0.000 0.949 290 S CB -1.091 62.032 63.200 -0.129 0.000 0.766 290 S HN 1.102 nan 8.310 nan 0.000 0.517 291 S N 0.027 115.718 115.700 -0.014 0.000 2.593 291 S HA 0.478 4.931 4.470 -0.029 0.000 0.217 291 S C 1.587 176.284 174.600 0.162 0.000 0.966 291 S CA 0.390 58.622 58.200 0.053 0.000 0.914 291 S CB -0.463 62.769 63.200 0.054 0.000 0.776 291 S HN 1.374 nan 8.310 nan 0.000 0.523 292 G N 0.590 109.525 108.800 0.224 0.000 2.199 292 G HA2 -0.261 3.682 3.960 -0.029 0.000 0.254 292 G HA3 -0.261 3.682 3.960 -0.029 0.000 0.254 292 G C 0.210 175.330 174.900 0.368 0.000 0.982 292 G CA 0.097 45.472 45.100 0.459 0.000 0.632 292 G HN 0.623 nan 8.290 nan 0.000 0.529 293 S N 0.543 116.377 115.700 0.224 0.000 2.560 293 S HA 0.604 5.057 4.470 -0.029 0.000 0.284 293 S C -0.140 174.616 174.600 0.262 0.000 1.327 293 S CA 0.730 59.008 58.200 0.130 0.000 1.055 293 S CB 0.145 63.380 63.200 0.058 0.000 0.868 293 S HN 1.255 nan 8.310 nan 0.000 0.506 294 F N -0.450 119.589 119.950 0.148 0.000 2.631 294 F HA 0.738 5.244 4.527 -0.034 0.000 0.308 294 F C -0.733 175.169 175.800 0.169 0.000 1.097 294 F CA -0.865 57.252 58.000 0.195 0.000 0.952 294 F CB 1.324 40.478 39.000 0.258 0.000 1.307 294 F HN 0.283 nan 8.300 nan 0.000 0.450 295 T N 1.469 116.225 114.554 0.336 0.000 2.879 295 T HA 0.491 4.824 4.350 -0.029 0.000 0.290 295 T C -0.487 174.370 174.700 0.263 0.000 0.993 295 T CA -0.786 61.435 62.100 0.202 0.000 0.975 295 T CB 1.374 70.275 68.868 0.055 0.000 0.981 295 T HN 0.953 nan 8.240 nan 0.000 0.439 296 S N 3.817 119.583 115.700 0.109 0.000 2.584 296 S HA 0.387 4.840 4.470 -0.029 0.000 0.270 296 S C -2.439 172.051 174.600 -0.184 0.000 1.346 296 S CA -0.935 57.136 58.200 -0.215 0.000 1.018 296 S CB -0.182 62.361 63.200 -1.095 0.000 0.899 296 S HN 0.334 nan 8.310 nan 0.000 0.542 297 P HA 0.229 nan 4.420 nan 0.000 0.271 297 P C -0.693 176.398 177.300 -0.347 0.000 1.238 297 P CA -0.238 62.760 63.100 -0.169 0.000 0.794 297 P CB 0.063 31.716 31.700 -0.078 0.000 0.959 298 A N 1.790 124.450 122.820 -0.266 0.000 2.515 298 A HA 0.238 4.541 4.320 -0.029 0.000 0.263 298 A C 0.153 177.442 177.584 -0.492 0.000 1.096 298 A CA 0.421 52.271 52.037 -0.312 0.000 0.769 298 A CB -1.038 17.846 19.000 -0.193 0.000 1.040 298 A HN 0.401 nan 8.150 nan 0.000 0.505 299 M N 2.622 121.826 119.600 -0.660 0.000 2.404 299 M HA 0.280 4.743 4.480 -0.029 0.000 0.338 299 M C 0.090 176.156 176.300 -0.391 0.000 1.150 299 M CA -0.368 54.350 55.300 -0.971 0.000 1.016 299 M CB 1.906 33.746 32.600 -1.267 0.000 1.672 299 M HN 0.603 nan 8.290 nan 0.000 0.448 300 K N 2.425 122.766 120.400 -0.099 0.000 2.436 300 K HA 0.178 4.481 4.320 -0.029 0.000 0.275 300 K C -2.389 174.286 176.600 0.125 0.000 0.999 300 K CA -1.200 55.128 56.287 0.068 0.000 0.980 300 K CB -0.202 32.416 32.500 0.197 0.000 0.919 300 K HN 0.239 nan 8.250 nan 0.000 0.484 301 P HA 0.074 nan 4.420 nan 0.000 0.269 301 P C -0.120 177.265 177.300 0.142 0.000 1.217 301 P CA 0.088 63.240 63.100 0.086 0.000 0.783 301 P CB 0.792 32.506 31.700 0.024 0.000 0.898 302 G N -0.341 108.538 108.800 0.133 0.000 2.359 302 G HA2 0.153 4.096 3.960 -0.029 0.000 0.303 302 G HA3 0.153 4.096 3.960 -0.029 0.000 0.303 302 G C -1.437 173.467 174.900 0.006 0.000 1.293 302 G CA -0.724 44.373 45.100 -0.005 0.000 0.964 302 G HN 0.473 nan 8.290 nan 0.000 0.531 303 T N 0.760 115.211 114.554 -0.173 0.000 2.794 303 T HA 0.678 5.011 4.350 -0.029 0.000 0.280 303 T C -1.227 173.321 174.700 -0.254 0.000 0.987 303 T CA 0.122 62.174 62.100 -0.080 0.000 0.993 303 T CB 0.858 69.693 68.868 -0.056 0.000 0.939 303 T HN 0.430 nan 8.240 nan 0.000 0.449 304 Y N 0.726 121.026 120.300 -0.000 0.000 2.462 304 Y HA 0.393 4.926 4.550 -0.027 0.000 0.346 304 Y C 0.880 176.710 175.900 -0.117 0.000 0.976 304 Y CA -1.010 57.078 58.100 -0.020 0.000 1.044 304 Y CB 1.586 40.123 38.460 0.128 0.000 1.230 304 Y HN 0.465 nan 8.280 nan 0.000 0.455 305 T N 4.498 118.909 114.554 -0.238 0.000 2.851 305 T HA 0.296 4.629 4.350 -0.029 0.000 0.298 305 T C -0.349 174.142 174.700 -0.349 0.000 0.977 305 T CA -0.155 61.694 62.100 -0.418 0.000 1.126 305 T CB 0.100 68.463 68.868 -0.842 0.000 0.916 305 T HN 0.525 nan 8.240 nan 0.000 0.529 306 M N 4.587 124.050 119.600 -0.228 0.000 2.181 306 M HA 0.571 5.034 4.480 -0.029 0.000 0.323 306 M C -1.695 174.412 176.300 -0.321 0.000 1.004 306 M CA -0.638 54.472 55.300 -0.316 0.000 0.941 306 M CB 0.862 33.350 32.600 -0.186 0.000 1.579 306 M HN 0.324 nan 8.290 nan 0.000 0.427 307 V N 5.243 124.924 119.914 -0.389 0.000 2.604 307 V HA 0.412 4.515 4.120 -0.029 0.000 0.305 307 V C -1.411 174.438 176.094 -0.409 0.000 1.043 307 V CA -0.685 61.392 62.300 -0.372 0.000 0.888 307 V CB 1.943 33.546 31.823 -0.367 0.000 0.995 307 V HN 0.808 nan 8.190 nan 0.000 0.429 308 Y N 4.421 124.396 120.300 -0.542 0.000 2.328 308 Y HA 0.654 5.182 4.550 -0.036 0.000 0.333 308 Y C -1.329 174.336 175.900 -0.391 0.000 0.958 308 Y CA -0.877 56.980 58.100 -0.406 0.000 1.167 308 Y CB 1.118 39.383 38.460 -0.325 0.000 1.151 308 Y HN 0.624 nan 8.280 nan 0.000 0.470 309 Y N 3.929 124.281 120.300 0.087 0.000 2.387 309 Y HA 0.250 4.781 4.550 -0.032 0.000 0.336 309 Y C -0.433 175.431 175.900 -0.059 0.000 1.067 309 Y CA -0.977 57.133 58.100 0.016 0.000 1.114 309 Y CB 1.625 40.231 38.460 0.243 0.000 1.208 309 Y HN 0.509 nan 8.280 nan 0.000 0.458 310 Q N 1.768 121.614 119.800 0.078 0.000 2.368 310 Q HA 0.588 4.910 4.340 -0.029 0.000 0.256 310 Q C 0.544 176.703 176.000 0.265 0.000 0.980 310 Q CA -0.262 55.670 55.803 0.216 0.000 0.887 310 Q CB 1.558 30.347 28.738 0.085 0.000 1.221 310 Q HN 0.939 nan 8.270 nan 0.000 0.458 311 G N 3.728 112.692 108.800 0.274 0.000 2.574 311 G HA2 -0.387 3.556 3.960 -0.029 0.000 0.301 311 G HA3 -0.387 3.556 3.960 -0.029 0.000 0.301 311 G C 0.215 175.024 174.900 -0.152 0.000 1.166 311 G CA 0.457 45.612 45.100 0.090 0.000 0.971 311 G HN 0.730 nan 8.290 nan 0.000 0.542 312 E N -0.366 119.658 120.200 -0.293 0.000 2.651 312 E HA 0.312 4.645 4.350 -0.029 0.000 0.208 312 E C -0.657 175.966 176.600 0.039 0.000 0.997 312 E CA -0.263 55.727 56.400 -0.683 0.000 1.020 312 E CB 0.869 30.010 29.700 -0.933 0.000 1.052 312 E HN 0.394 nan 8.360 nan 0.000 0.465 313 Y N 1.557 121.949 120.300 0.154 0.000 2.342 313 Y HA 0.442 4.975 4.550 -0.028 0.000 0.338 313 Y C -0.258 175.755 175.900 0.190 0.000 0.965 313 Y CA -1.125 57.095 58.100 0.201 0.000 1.159 313 Y CB 0.773 39.322 38.460 0.150 0.000 1.157 313 Y HN -0.026 nan 8.280 nan 0.000 0.486 314 A N 5.535 128.251 122.820 -0.173 0.000 2.444 314 A HA 0.370 4.672 4.320 -0.029 0.000 0.273 314 A C 0.826 178.205 177.584 -0.342 0.000 1.136 314 A CA 0.276 52.097 52.037 -0.361 0.000 0.799 314 A CB -0.295 18.475 19.000 -0.384 0.000 1.081 314 A HN 1.170 nan 8.150 nan 0.000 0.509 315 V N -0.078 119.659 119.914 -0.295 0.000 3.307 315 V HA 0.610 4.713 4.120 -0.029 0.000 0.253 315 V C 0.694 176.660 176.094 -0.213 0.000 1.149 315 V CA 0.880 63.040 62.300 -0.234 0.000 1.112 315 V CB -0.963 30.636 31.823 -0.374 0.000 0.777 315 V HN 1.565 nan 8.190 nan 0.000 0.464 316 A N -0.636 122.060 122.820 -0.208 0.000 2.604 316 A HA 0.789 5.092 4.320 -0.029 0.000 0.295 316 A C -0.504 176.996 177.584 -0.141 0.000 1.067 316 A CA -0.186 51.781 52.037 -0.116 0.000 0.683 316 A CB 1.655 20.650 19.000 -0.009 0.000 1.281 316 A HN 0.215 nan 8.150 nan 0.000 0.407 317 T N 0.586 115.069 114.554 -0.117 0.000 2.900 317 T HA 0.835 5.168 4.350 -0.029 0.000 0.295 317 T C -0.337 174.308 174.700 -0.092 0.000 1.044 317 T CA -0.326 61.699 62.100 -0.125 0.000 0.995 317 T CB 1.706 70.506 68.868 -0.114 0.000 1.072 317 T HN 1.155 nan 8.240 nan 0.000 0.473 318 S N 0.454 116.095 115.700 -0.098 0.000 2.727 318 S HA 0.803 5.256 4.470 -0.029 0.000 0.278 318 S C -1.577 172.991 174.600 -0.053 0.000 1.186 318 S CA -0.597 57.567 58.200 -0.060 0.000 0.836 318 S CB 1.687 64.865 63.200 -0.036 0.000 1.186 318 S HN 0.725 nan 8.310 nan 0.000 0.499 319 S N 0.504 116.197 115.700 -0.012 0.000 2.526 319 S HA 0.849 5.302 4.470 -0.029 0.000 0.293 319 S C -1.533 173.108 174.600 0.069 0.000 1.092 319 S CA -0.428 57.780 58.200 0.013 0.000 0.980 319 S CB 1.426 64.622 63.200 -0.007 0.000 1.048 319 S HN 0.983 nan 8.310 nan 0.000 0.483 320 V N 3.376 123.366 119.914 0.127 0.000 3.012 320 V HA 0.700 4.803 4.120 -0.029 0.000 0.307 320 V C -0.875 175.319 176.094 0.166 0.000 1.166 320 V CA -0.253 62.138 62.300 0.152 0.000 0.974 320 V CB 2.490 34.445 31.823 0.220 0.000 1.040 320 V HN 0.987 nan 8.190 nan 0.000 0.428 321 T N 4.736 119.356 114.554 0.110 0.000 2.824 321 T HA 0.670 5.003 4.350 -0.029 0.000 0.280 321 T C -0.736 174.004 174.700 0.066 0.000 0.995 321 T CA -0.302 61.860 62.100 0.102 0.000 1.009 321 T CB 1.552 70.451 68.868 0.052 0.000 0.955 321 T HN 0.536 nan 8.240 nan 0.000 0.452 322 V N 2.684 122.649 119.914 0.084 0.000 2.513 322 V HA 0.575 4.678 4.120 -0.029 0.000 0.299 322 V C 0.028 176.119 176.094 -0.005 0.000 1.035 322 V CA -0.599 61.695 62.300 -0.010 0.000 0.889 322 V CB 2.051 33.815 31.823 -0.098 0.000 0.988 322 V HN 0.912 nan 8.190 nan 0.000 0.440 323 S N 2.549 118.225 115.700 -0.039 0.000 2.503 323 S HA 0.727 5.180 4.470 -0.029 0.000 0.301 323 S C 0.147 174.714 174.600 -0.056 0.000 1.087 323 S CA -0.430 57.750 58.200 -0.034 0.000 1.042 323 S CB 1.715 64.898 63.200 -0.029 0.000 1.043 323 S HN 1.063 nan 8.310 nan 0.000 0.489 324 A N 1.516 124.308 122.820 -0.047 0.000 2.524 324 A HA 0.496 4.799 4.320 -0.029 0.000 0.250 324 A C 1.423 178.973 177.584 -0.056 0.000 1.078 324 A CA 0.529 52.531 52.037 -0.058 0.000 0.761 324 A CB -1.056 17.917 19.000 -0.046 0.000 1.012 324 A HN 1.827 nan 8.150 nan 0.000 0.500 325 G N 1.398 110.157 108.800 -0.068 0.000 2.157 325 G HA2 -0.072 3.871 3.960 -0.029 0.000 0.248 325 G HA3 -0.072 3.871 3.960 -0.029 0.000 0.248 325 G C 0.321 175.186 174.900 -0.059 0.000 0.979 325 G CA 0.873 45.937 45.100 -0.059 0.000 0.650 325 G HN 2.341 nan 8.290 nan 0.000 0.529 326 S N -1.232 114.427 115.700 -0.068 0.000 2.595 326 S HA 0.798 5.251 4.470 -0.029 0.000 0.281 326 S C -0.616 173.934 174.600 -0.083 0.000 1.117 326 S CA 0.087 58.248 58.200 -0.064 0.000 0.873 326 S CB 2.470 65.641 63.200 -0.049 0.000 1.108 326 S HN 0.604 nan 8.310 nan 0.000 0.477 327 T N 2.596 117.104 114.554 -0.076 0.000 2.749 327 T HA 0.506 4.839 4.350 -0.029 0.000 0.287 327 T C -0.431 174.229 174.700 -0.068 0.000 0.970 327 T CA -0.322 61.725 62.100 -0.089 0.000 0.980 327 T CB 1.022 69.839 68.868 -0.085 0.000 0.924 327 T HN 0.711 nan 8.240 nan 0.000 0.456 328 T N 3.886 118.398 114.554 -0.070 0.000 2.749 328 T HA 0.250 4.583 4.350 -0.029 0.000 0.295 328 T C 0.521 175.212 174.700 -0.015 0.000 0.936 328 T CA -0.410 61.670 62.100 -0.033 0.000 1.060 328 T CB 0.324 69.180 68.868 -0.020 0.000 0.904 328 T HN 0.477 nan 8.240 nan 0.000 0.500 329 T N 4.601 119.147 114.554 -0.013 0.000 2.761 329 T HA 0.418 4.751 4.350 -0.029 0.000 0.296 329 T C 0.201 174.917 174.700 0.027 0.000 0.934 329 T CA -0.519 61.572 62.100 -0.016 0.000 1.091 329 T CB 0.280 69.130 68.868 -0.031 0.000 0.896 329 T HN 0.430 nan 8.240 nan 0.000 0.515 330 K N 3.767 124.207 120.400 0.067 0.000 2.695 330 K HA 0.275 4.578 4.320 -0.029 0.000 0.255 330 K C -0.805 175.911 176.600 0.193 0.000 1.016 330 K CA -0.380 55.988 56.287 0.135 0.000 0.928 330 K CB 0.671 33.294 32.500 0.204 0.000 1.235 330 K HN 0.541 nan 8.250 nan 0.000 0.467 331 N N 2.981 121.748 118.700 0.113 0.000 2.445 331 N HA 0.548 5.271 4.740 -0.029 0.000 0.264 331 N C -0.882 174.687 175.510 0.098 0.000 1.227 331 N CA -0.689 52.430 53.050 0.116 0.000 0.963 331 N CB 1.128 39.643 38.487 0.047 0.000 1.188 331 N HN 0.483 nan 8.380 nan 0.000 0.491 332 I N 0.065 120.658 120.570 0.039 0.000 2.692 332 I HA 0.355 4.508 4.170 -0.029 0.000 0.293 332 I C -1.299 174.748 176.117 -0.118 0.000 1.200 332 I CA -0.172 61.094 61.300 -0.057 0.000 1.036 332 I CB 1.439 39.359 38.000 -0.133 0.000 1.258 332 I HN 0.729 nan 8.210 nan 0.000 0.421 333 S N 4.490 120.190 115.700 -0.000 0.000 2.618 333 S HA 1.058 5.511 4.470 -0.029 0.000 0.277 333 S C -0.568 174.099 174.600 0.112 0.000 1.138 333 S CA -0.228 58.015 58.200 0.073 0.000 0.844 333 S CB 2.038 65.259 63.200 0.034 0.000 1.127 333 S HN 1.390 nan 8.310 nan 0.000 0.474 334 G N 0.075 108.927 108.800 0.086 0.000 2.328 334 G HA2 0.550 4.493 3.960 -0.029 0.000 0.299 334 G HA3 0.550 4.493 3.960 -0.029 0.000 0.299 334 G C -1.074 173.749 174.900 -0.128 0.000 1.435 334 G CA -0.079 45.001 45.100 -0.033 0.000 0.865 334 G HN 1.988 nan 8.290 nan 0.000 0.601 335 S N -1.834 113.785 115.700 -0.135 0.000 2.588 335 S HA 0.707 5.160 4.470 -0.029 0.000 0.269 335 S C -0.901 173.609 174.600 -0.149 0.000 1.157 335 S CA -0.723 57.386 58.200 -0.152 0.000 0.824 335 S CB 1.597 64.735 63.200 -0.103 0.000 1.126 335 S HN 1.482 nan 8.310 nan 0.000 0.464 336 V N 1.906 121.711 119.914 -0.180 0.000 2.470 336 V HA 0.427 4.530 4.120 -0.029 0.000 0.276 336 V C -0.056 175.869 176.094 -0.281 0.000 1.040 336 V CA 0.019 62.157 62.300 -0.271 0.000 1.008 336 V CB 0.434 31.988 31.823 -0.448 0.000 0.990 336 V HN 0.784 nan 8.190 nan 0.000 0.477 337 K N 3.292 123.513 120.400 -0.298 0.000 2.206 337 K HA 0.611 4.914 4.320 -0.029 0.000 0.264 337 K C 0.598 176.916 176.600 -0.471 0.000 0.967 337 K CA -0.122 55.984 56.287 -0.303 0.000 0.844 337 K CB 1.807 34.180 32.500 -0.210 0.000 1.099 337 K HN 0.898 nan 8.250 nan 0.000 0.441 338 T N -0.939 113.268 114.554 -0.578 0.000 2.964 338 T HA 0.699 5.032 4.350 -0.029 0.000 0.161 338 T C 0.677 174.805 174.700 -0.953 0.000 0.859 338 T CA 0.183 61.587 62.100 -1.160 0.000 1.015 338 T CB 0.193 68.347 68.868 -1.191 0.000 2.138 338 T HN 0.501 nan 8.240 nan 0.000 0.367 339 G N 0.412 108.859 108.800 -0.589 0.000 2.450 339 G HA2 0.455 4.398 3.960 -0.029 0.000 0.273 339 G HA3 0.455 4.398 3.960 -0.029 0.000 0.273 339 G C -1.355 173.542 174.900 -0.004 0.000 1.221 339 G CA -0.261 44.775 45.100 -0.107 0.000 0.900 339 G HN 0.564 nan 8.290 nan 0.000 0.483 340 T N 1.907 116.510 114.554 0.082 0.000 2.779 340 T HA 0.503 4.836 4.350 -0.029 0.000 0.296 340 T C 0.078 174.837 174.700 0.099 0.000 0.938 340 T CA 0.340 62.479 62.100 0.065 0.000 1.119 340 T CB 0.788 69.689 68.868 0.054 0.000 0.891 340 T HN 0.470 nan 8.240 nan 0.000 0.526 341 T N 4.600 119.194 114.554 0.068 0.000 2.780 341 T HA 0.323 4.656 4.350 -0.029 0.000 0.294 341 T C 1.576 176.297 174.700 0.035 0.000 0.949 341 T CA -0.528 61.609 62.100 0.062 0.000 1.074 341 T CB 0.639 69.534 68.868 0.045 0.000 0.910 341 T HN 0.439 nan 8.240 nan 0.000 0.501 342 I N 2.082 122.639 120.570 -0.021 0.000 2.270 342 I HA 0.186 4.338 4.170 -0.029 0.000 0.239 342 I C 0.498 176.659 176.117 0.074 0.000 1.080 342 I CA 0.795 62.099 61.300 0.005 0.000 1.383 342 I CB 0.113 38.083 38.000 -0.051 0.000 1.097 342 I HN 0.625 nan 8.210 nan 0.000 0.420 343 F N -0.220 119.687 119.950 -0.072 0.000 2.626 343 F HA 0.678 5.187 4.527 -0.030 0.000 0.311 343 F C -0.816 174.946 175.800 -0.063 0.000 1.088 343 F CA -1.146 56.814 58.000 -0.067 0.000 0.949 343 F CB 1.492 40.434 39.000 -0.096 0.000 1.322 343 F HN -0.334 nan 8.300 nan 0.000 0.461 344 K N 3.173 123.720 120.400 0.245 0.000 2.535 344 K HA 0.614 4.917 4.320 -0.029 0.000 0.250 344 K C -2.077 174.537 176.600 0.024 0.000 0.948 344 K CA -0.610 55.723 56.287 0.076 0.000 0.796 344 K CB 1.976 34.475 32.500 -0.000 0.000 1.216 344 K HN 0.855 nan 8.250 nan 0.000 0.432 345 I N 4.207 124.703 120.570 -0.124 0.000 2.354 345 I HA 0.424 4.577 4.170 -0.029 0.000 0.286 345 I C 0.572 176.401 176.117 -0.480 0.000 1.007 345 I CA -0.164 60.893 61.300 -0.405 0.000 1.167 345 I CB 1.362 38.897 38.000 -0.774 0.000 1.320 345 I HN 0.981 nan 8.210 nan 0.000 0.458 346 G N 5.473 113.942 108.800 -0.550 0.000 2.681 346 G HA2 -0.126 3.817 3.960 -0.029 0.000 0.220 346 G HA3 -0.126 3.817 3.960 -0.029 0.000 0.220 346 G C -0.805 173.859 174.900 -0.393 0.000 1.353 346 G CA -0.745 44.017 45.100 -0.562 0.000 0.872 346 G HN 0.544 nan 8.290 nan 0.000 0.557 347 E N -1.225 118.777 120.200 -0.331 0.000 2.336 347 E HA 0.418 4.751 4.350 -0.029 0.000 0.267 347 E C -0.856 175.534 176.600 -0.351 0.000 0.906 347 E CA -0.778 55.443 56.400 -0.298 0.000 0.781 347 E CB 1.268 30.882 29.700 -0.142 0.000 1.261 347 E HN 0.512 nan 8.360 nan 0.000 0.436 348 W N 2.538 123.741 121.300 -0.161 0.000 1.836 348 W HA 0.108 4.748 4.660 -0.034 0.000 0.449 348 W C 0.311 176.690 176.519 -0.234 0.000 0.787 348 W CA -0.095 57.057 57.345 -0.321 0.000 1.729 348 W CB 0.143 29.227 29.460 -0.626 0.000 1.802 348 W HN 0.411 nan 8.180 nan 0.000 0.257 349 D N -0.749 119.711 120.400 0.100 0.000 2.527 349 D HA 0.132 4.755 4.640 -0.029 0.000 0.224 349 D C 1.562 177.950 176.300 0.147 0.000 1.217 349 D CA -0.051 54.023 54.000 0.124 0.000 0.819 349 D CB 0.037 40.866 40.800 0.047 0.000 1.061 349 D HN 0.287 nan 8.370 nan 0.000 0.515 350 G N 0.350 109.304 108.800 0.257 0.000 2.198 350 G HA2 -0.299 3.644 3.960 -0.029 0.000 0.260 350 G HA3 -0.299 3.644 3.960 -0.029 0.000 0.260 350 G C -0.133 174.842 174.900 0.125 0.000 1.025 350 G CA 0.484 45.720 45.100 0.228 0.000 0.769 350 G HN 0.505 nan 8.290 nan 0.000 0.507 351 Q N -1.162 118.675 119.800 0.062 0.000 2.416 351 Q HA 0.448 4.771 4.340 -0.029 0.000 0.281 351 Q C -2.286 173.698 176.000 -0.028 0.000 1.067 351 Q CA -1.902 53.855 55.803 -0.077 0.000 0.809 351 Q CB 2.868 31.485 28.738 -0.201 0.000 1.418 351 Q HN 0.063 nan 8.270 nan 0.000 0.411 352 P HA -0.027 nan 4.420 nan 0.000 0.256 352 P C -0.369 177.104 177.300 0.289 0.000 1.335 352 P CA 0.149 63.291 63.100 0.071 0.000 0.808 352 P CB -0.180 31.498 31.700 -0.035 0.000 1.305 353 T N 1.056 115.653 114.554 0.071 0.000 2.800 353 T HA 0.203 4.536 4.350 -0.029 0.000 0.283 353 T C 1.574 176.261 174.700 -0.022 0.000 0.999 353 T CA 1.832 63.931 62.100 -0.003 0.000 1.176 353 T CB -0.424 68.407 68.868 -0.061 0.000 0.973 353 T HN 0.430 nan 8.240 nan 0.000 0.519 354 G N 3.044 111.811 108.800 -0.054 0.000 2.234 354 G HA2 -0.224 3.719 3.960 -0.029 0.000 0.235 354 G HA3 -0.224 3.719 3.960 -0.029 0.000 0.235 354 G C 0.146 174.938 174.900 -0.180 0.000 0.997 354 G CA -0.484 44.519 45.100 -0.161 0.000 0.623 354 G HN 0.614 nan 8.290 nan 0.000 0.514 355 F N 1.234 121.157 119.950 -0.045 0.000 2.435 355 F HA 0.539 5.049 4.527 -0.027 0.000 0.316 355 F C 1.361 177.155 175.800 -0.011 0.000 1.220 355 F CA -0.164 57.840 58.000 0.006 0.000 1.241 355 F CB 0.422 39.460 39.000 0.063 0.000 1.234 355 F HN 0.120 nan 8.300 nan 0.000 0.569 356 R N 1.944 122.567 120.500 0.206 0.000 2.484 356 R HA -0.017 4.306 4.340 -0.029 0.000 0.293 356 R C 0.067 176.314 176.300 -0.089 0.000 1.023 356 R CA 0.368 56.475 56.100 0.011 0.000 1.037 356 R CB -0.205 30.072 30.300 -0.038 0.000 0.951 356 R HN 0.811 nan 8.270 nan 0.000 0.418 357 N N 1.532 120.137 118.700 -0.159 0.000 2.965 357 N HA -0.260 4.463 4.740 -0.029 0.000 0.232 357 N C 0.619 176.093 175.510 -0.061 0.000 0.913 357 N CA 1.341 54.268 53.050 -0.205 0.000 0.981 357 N CB -1.379 36.797 38.487 -0.519 0.000 1.077 357 N HN 0.682 nan 8.380 nan 0.000 0.589 358 A N 0.464 123.285 122.820 0.002 0.000 1.883 358 A HA 0.117 4.420 4.320 -0.029 0.000 0.217 358 A C 2.413 179.973 177.584 -0.041 0.000 1.186 358 A CA 2.866 54.910 52.037 0.011 0.000 0.624 358 A CB -0.767 18.261 19.000 0.047 0.000 0.822 358 A HN 0.599 nan 8.150 nan 0.000 0.444 359 A N -0.229 122.563 122.820 -0.048 0.000 1.930 359 A HA -0.165 4.138 4.320 -0.029 0.000 0.217 359 A C 1.902 179.446 177.584 -0.067 0.000 1.175 359 A CA 1.658 53.663 52.037 -0.053 0.000 0.627 359 A CB -0.768 18.206 19.000 -0.042 0.000 0.815 359 A HN 0.702 nan 8.150 nan 0.000 0.443 360 N N -0.663 117.988 118.700 -0.080 0.000 2.142 360 N HA -0.177 4.545 4.740 -0.029 0.000 0.186 360 N C 2.001 177.426 175.510 -0.141 0.000 1.023 360 N CA 1.042 54.027 53.050 -0.108 0.000 0.852 360 N CB -0.144 38.274 38.487 -0.115 0.000 0.998 360 N HN 0.496 nan 8.380 nan 0.000 0.424 361 Q N 1.119 120.864 119.800 -0.091 0.000 2.248 361 Q HA -0.159 4.164 4.340 -0.029 0.000 0.208 361 Q C 1.792 177.715 176.000 -0.129 0.000 0.984 361 Q CA 1.090 56.846 55.803 -0.078 0.000 0.875 361 Q CB -0.096 28.664 28.738 0.036 0.000 0.910 361 Q HN 0.506 nan 8.270 nan 0.000 0.433 362 L N -0.116 121.042 121.223 -0.107 0.000 2.275 362 L HA -0.103 4.220 4.340 -0.029 0.000 0.215 362 L C 1.718 178.468 176.870 -0.199 0.000 1.119 362 L CA 0.840 55.625 54.840 -0.092 0.000 0.790 362 L CB -0.085 41.930 42.059 -0.073 0.000 0.919 362 L HN 0.061 nan 8.230 nan 0.000 0.443 363 R N -0.599 119.705 120.500 -0.328 0.000 2.531 363 R HA 0.355 4.678 4.340 -0.029 0.000 0.316 363 R C -0.018 175.851 176.300 -0.720 0.000 0.955 363 R CA 0.156 56.027 56.100 -0.381 0.000 1.120 363 R CB 0.729 30.932 30.300 -0.161 0.000 1.361 363 R HN 0.329 nan 8.270 nan 0.000 0.534 364 M N -2.377 116.662 119.600 -0.934 0.000 2.721 364 M HA 0.433 4.896 4.480 -0.029 0.000 0.271 364 M C -1.049 174.912 176.300 -0.565 0.000 1.259 364 M CA -0.912 53.902 55.300 -0.810 0.000 0.835 364 M CB 2.561 34.996 32.600 -0.274 0.000 1.689 364 M HN -0.173 nan 8.290 nan 0.000 0.470 365 H N 1.074 120.006 119.070 -0.229 0.000 2.582 365 H HA 0.309 4.848 4.556 -0.028 0.000 0.345 365 H C -2.160 173.065 175.328 -0.171 0.000 1.104 365 H CA -0.929 55.069 56.048 -0.083 0.000 1.390 365 H CB 1.792 31.562 29.762 0.014 0.000 1.461 365 H HN 0.441 nan 8.280 nan 0.000 0.551 366 P HA -0.149 nan 4.420 nan 0.000 0.223 366 P C 1.252 178.262 177.300 -0.483 0.000 1.144 366 P CA 1.471 64.265 63.100 -0.511 0.000 0.783 366 P CB 0.182 31.138 31.700 -1.239 0.000 0.771 367 S N -2.706 112.796 115.700 -0.331 0.000 2.496 367 S HA -0.037 4.416 4.470 -0.029 0.000 0.224 367 S C 0.972 175.635 174.600 0.105 0.000 0.996 367 S CA -0.136 58.092 58.200 0.046 0.000 0.927 367 S CB -0.930 62.417 63.200 0.245 0.000 0.774 367 S HN 0.066 nan 8.310 nan 0.000 0.524 368 D N 2.854 123.302 120.400 0.080 0.000 2.583 368 D HA -0.030 4.593 4.640 -0.029 0.000 0.232 368 D C 1.324 177.645 176.300 0.035 0.000 1.128 368 D CA 0.822 54.852 54.000 0.050 0.000 0.859 368 D CB 1.121 41.934 40.800 0.020 0.000 1.169 368 D HN 0.460 nan 8.370 nan 0.000 0.481 369 S N 3.970 119.688 115.700 0.030 0.000 2.469 369 S HA -0.156 4.297 4.470 -0.029 0.000 0.238 369 S C 1.556 176.151 174.600 -0.009 0.000 0.998 369 S CA 0.644 58.854 58.200 0.018 0.000 0.957 369 S CB 0.048 63.259 63.200 0.018 0.000 0.764 369 S HN 0.519 nan 8.310 nan 0.000 0.514 370 R N -0.071 120.418 120.500 -0.019 0.000 2.236 370 R HA 0.252 4.575 4.340 -0.029 0.000 0.208 370 R C 0.417 176.671 176.300 -0.076 0.000 1.036 370 R CA 0.217 56.292 56.100 -0.040 0.000 1.001 370 R CB -0.166 30.113 30.300 -0.034 0.000 0.896 370 R HN 0.405 nan 8.270 nan 0.000 0.464 371 M N 1.137 120.683 119.600 -0.090 0.000 2.249 371 M HA 0.021 4.484 4.480 -0.029 0.000 0.340 371 M C 0.410 176.583 176.300 -0.211 0.000 1.166 371 M CA 0.715 55.906 55.300 -0.181 0.000 1.115 371 M CB 0.858 33.350 32.600 -0.181 0.000 1.606 371 M HN -0.045 nan 8.290 nan 0.000 0.448 372 S N 1.474 116.999 115.700 -0.290 0.000 2.593 372 S HA 0.110 4.563 4.470 -0.029 0.000 0.269 372 S C 0.363 174.750 174.600 -0.356 0.000 1.334 372 S CA -0.605 57.440 58.200 -0.258 0.000 1.015 372 S CB 0.881 63.944 63.200 -0.230 0.000 0.912 372 S HN 0.734 nan 8.310 nan 0.000 0.541 373 S N 0.066 115.643 115.700 -0.205 0.000 2.558 373 S HA -0.022 4.431 4.470 -0.029 0.000 0.293 373 S C 0.443 174.939 174.600 -0.174 0.000 1.292 373 S CA -0.024 58.100 58.200 -0.126 0.000 1.063 373 S CB -0.044 63.133 63.200 -0.038 0.000 0.831 373 S HN 0.687 nan 8.310 nan 0.000 0.499 374 W N 4.033 125.359 121.300 0.044 0.000 2.658 374 W HA 0.311 4.954 4.660 -0.029 0.000 0.263 374 W C 1.606 178.145 176.519 0.033 0.000 1.274 374 W CA 0.657 58.044 57.345 0.069 0.000 1.343 374 W CB -0.321 29.218 29.460 0.131 0.000 1.106 374 W HN 1.204 nan 8.180 nan 0.000 0.615 375 G N -0.574 108.346 108.800 0.200 0.000 2.416 375 G HA2 -0.180 3.763 3.960 -0.029 0.000 0.203 375 G HA3 -0.180 3.763 3.960 -0.029 0.000 0.203 375 G C -2.664 172.291 174.900 0.092 0.000 1.227 375 G CA -1.235 43.928 45.100 0.105 0.000 1.041 375 G HN -0.237 nan 8.290 nan 0.000 0.546 376 P HA 0.444 nan 4.420 nan 0.000 0.262 376 P C -0.209 177.100 177.300 0.014 0.000 1.182 376 P CA 0.291 63.409 63.100 0.030 0.000 0.761 376 P CB 0.254 31.964 31.700 0.017 0.000 0.795 377 L N 2.371 123.588 121.223 -0.009 0.000 2.346 377 L HA 0.452 4.775 4.340 -0.029 0.000 0.274 377 L C 0.399 177.253 176.870 -0.026 0.000 1.007 377 L CA -0.546 54.281 54.840 -0.021 0.000 0.818 377 L CB 1.794 43.834 42.059 -0.033 0.000 1.284 377 L HN 0.182 nan 8.230 nan 0.000 0.424 378 T N 1.117 115.668 114.554 -0.005 0.000 2.733 378 T HA 0.241 4.574 4.350 -0.029 0.000 0.294 378 T C -0.853 173.875 174.700 0.047 0.000 0.956 378 T CA -0.084 62.027 62.100 0.019 0.000 0.987 378 T CB 0.173 69.046 68.868 0.008 0.000 0.920 378 T HN 0.270 nan 8.240 nan 0.000 0.470 379 Y N 3.466 123.742 120.300 -0.040 0.000 2.367 379 Y HA 0.358 4.891 4.550 -0.030 0.000 0.342 379 Y C 0.137 176.031 175.900 -0.009 0.000 0.979 379 Y CA -0.618 57.483 58.100 0.002 0.000 1.161 379 Y CB 0.584 39.115 38.460 0.118 0.000 1.155 379 Y HN 0.507 nan 8.280 nan 0.000 0.503 380 T N 6.553 120.958 114.554 -0.247 0.000 2.733 380 T HA 0.285 4.618 4.350 -0.029 0.000 0.294 380 T C -0.458 174.059 174.700 -0.304 0.000 0.956 380 T CA -0.571 61.428 62.100 -0.168 0.000 0.987 380 T CB 0.522 69.310 68.868 -0.133 0.000 0.920 380 T HN 0.420 nan 8.240 nan 0.000 0.470 381 V N 3.906 123.764 119.914 -0.094 0.000 2.485 381 V HA 0.436 4.539 4.120 -0.029 0.000 0.287 381 V C 1.519 177.580 176.094 -0.054 0.000 1.022 381 V CA 1.297 63.565 62.300 -0.053 0.000 1.067 381 V CB 0.167 31.936 31.823 -0.091 0.000 0.967 381 V HN 1.253 nan 8.190 nan 0.000 0.479 382 G N 4.086 112.841 108.800 -0.076 0.000 2.284 382 G HA2 -0.271 3.672 3.960 -0.029 0.000 0.216 382 G HA3 -0.271 3.672 3.960 -0.029 0.000 0.216 382 G C 0.921 175.768 174.900 -0.089 0.000 1.009 382 G CA 0.833 45.904 45.100 -0.050 0.000 0.625 382 G HN 0.990 nan 8.290 nan 0.000 0.501 383 S N -0.314 115.296 115.700 -0.149 0.000 2.748 383 S HA 0.479 4.932 4.470 -0.029 0.000 0.241 383 S C 1.125 175.595 174.600 -0.216 0.000 1.064 383 S CA 1.163 59.272 58.200 -0.151 0.000 0.892 383 S CB 0.111 63.235 63.200 -0.127 0.000 0.810 383 S HN 0.808 nan 8.310 nan 0.000 0.555 384 S N 2.397 117.871 115.700 -0.377 0.000 2.560 384 S HA 0.636 5.089 4.470 -0.029 0.000 0.284 384 S C 0.310 174.686 174.600 -0.374 0.000 1.327 384 S CA -0.147 57.765 58.200 -0.481 0.000 1.055 384 S CB 0.714 63.350 63.200 -0.940 0.000 0.868 384 S HN 0.791 nan 8.310 nan 0.000 0.506 385 A N 1.767 124.478 122.820 -0.181 0.000 2.286 385 A HA 0.511 4.814 4.320 -0.029 0.000 0.286 385 A C 1.103 178.737 177.584 0.084 0.000 1.097 385 A CA -0.648 51.353 52.037 -0.060 0.000 0.821 385 A CB 0.075 19.043 19.000 -0.054 0.000 1.076 385 A HN 0.780 nan 8.150 nan 0.000 0.490 386 L N 1.604 122.862 121.223 0.059 0.000 2.079 386 L HA -0.139 4.184 4.340 -0.029 0.000 0.210 386 L C 2.476 179.358 176.870 0.020 0.000 1.081 386 L CA 3.003 57.843 54.840 -0.000 0.000 0.752 386 L CB -0.808 41.098 42.059 -0.255 0.000 0.896 386 L HN 0.871 nan 8.230 nan 0.000 0.433 387 T N -4.758 109.797 114.554 0.001 0.000 3.163 387 T HA -0.051 4.282 4.350 -0.029 0.000 0.260 387 T C 1.130 175.859 174.700 0.048 0.000 1.156 387 T CA 0.822 62.928 62.100 0.011 0.000 1.072 387 T CB -0.501 68.348 68.868 -0.031 0.000 0.937 387 T HN 0.289 nan 8.240 nan 0.000 0.528 388 D N -0.140 120.331 120.400 0.119 0.000 2.360 388 D HA 0.240 4.863 4.640 -0.029 0.000 0.210 388 D C -0.377 176.075 176.300 0.253 0.000 1.047 388 D CA -0.197 53.880 54.000 0.128 0.000 0.854 388 D CB 0.063 40.899 40.800 0.059 0.000 0.936 388 D HN 0.464 nan 8.370 nan 0.000 0.514 389 F N 2.968 123.037 119.950 0.198 0.000 2.405 389 F HA 0.299 4.811 4.527 -0.026 0.000 0.355 389 F C -2.085 173.821 175.800 0.177 0.000 1.121 389 F CA -2.563 55.525 58.000 0.148 0.000 1.112 389 F CB 1.265 40.251 39.000 -0.024 0.000 1.126 389 F HN -0.255 nan 8.300 nan 0.000 0.481 390 P HA -0.063 nan 4.420 nan 0.000 0.268 390 P C 0.342 177.823 177.300 0.301 0.000 1.204 390 P CA 0.000 63.193 63.100 0.154 0.000 0.768 390 P CB 0.732 32.514 31.700 0.137 0.000 0.842 391 M N 1.843 121.643 119.600 0.333 0.000 2.394 391 M HA 0.182 4.645 4.480 -0.029 0.000 0.264 391 M C 0.462 176.890 176.300 0.213 0.000 1.073 391 M CA 1.287 56.706 55.300 0.199 0.000 1.111 391 M CB -0.046 32.683 32.600 0.215 0.000 1.401 391 M HN 0.209 nan 8.290 nan 0.000 0.448 392 A N 0.404 123.390 122.820 0.276 0.000 2.515 392 A HA 0.742 5.044 4.320 -0.029 0.000 0.298 392 A C -1.235 176.188 177.584 -0.267 0.000 1.059 392 A CA -0.740 51.176 52.037 -0.203 0.000 0.698 392 A CB 2.085 20.749 19.000 -0.561 0.000 1.289 392 A HN 0.159 nan 8.150 nan 0.000 0.404 393 V N 2.342 121.830 119.914 -0.711 0.000 2.409 393 V HA 0.751 4.853 4.120 -0.029 0.000 0.291 393 V C -1.632 174.017 176.094 -0.742 0.000 1.020 393 V CA -0.647 61.332 62.300 -0.535 0.000 0.848 393 V CB 0.741 32.340 31.823 -0.373 0.000 0.990 393 V HN 0.657 nan 8.190 nan 0.000 0.430 394 F N 5.224 124.992 119.950 -0.304 0.000 2.436 394 F HA 0.487 4.997 4.527 -0.028 0.000 0.340 394 F C 1.289 176.973 175.800 -0.195 0.000 1.113 394 F CA -0.563 57.277 58.000 -0.267 0.000 1.022 394 F CB 1.785 40.595 39.000 -0.317 0.000 1.128 394 F HN 0.511 nan 8.300 nan 0.000 0.466 395 K N 0.704 121.107 120.400 0.005 0.000 2.173 395 K HA -0.167 4.136 4.320 -0.029 0.000 0.207 395 K C 0.678 177.269 176.600 -0.015 0.000 1.046 395 K CA 1.806 58.087 56.287 -0.009 0.000 0.929 395 K CB 0.017 32.517 32.500 -0.001 0.000 0.720 395 K HN 0.630 nan 8.250 nan 0.000 0.453 396 S N -0.704 114.980 115.700 -0.027 0.000 2.855 396 S HA 0.150 4.603 4.470 -0.029 0.000 0.249 396 S C 0.458 174.963 174.600 -0.157 0.000 1.033 396 S CA -0.615 57.536 58.200 -0.082 0.000 1.038 396 S CB 1.313 64.458 63.200 -0.092 0.000 0.960 396 S HN 0.042 nan 8.310 nan 0.000 0.548 397 V N 1.778 121.608 119.914 -0.140 0.000 3.134 397 V HA 0.174 4.277 4.120 -0.029 0.000 0.222 397 V C 0.800 176.865 176.094 -0.048 0.000 1.247 397 V CA 0.459 62.630 62.300 -0.215 0.000 1.281 397 V CB -0.023 31.483 31.823 -0.528 0.000 1.169 397 V HN 0.588 nan 8.190 nan 0.000 0.512 398 N N 0.219 118.945 118.700 0.043 0.000 2.433 398 N HA 0.164 4.887 4.740 -0.029 0.000 0.270 398 N C -0.432 175.103 175.510 0.042 0.000 1.354 398 N CA -0.204 52.896 53.050 0.084 0.000 0.889 398 N CB -0.427 38.182 38.487 0.203 0.000 1.285 398 N HN 0.332 nan 8.380 nan 0.000 0.503 399 N N 2.482 121.190 118.700 0.014 0.000 2.514 399 N HA 0.383 5.106 4.740 -0.029 0.000 0.277 399 N C -2.325 173.191 175.510 0.009 0.000 1.126 399 N CA -1.048 52.004 53.050 0.003 0.000 0.978 399 N CB 1.240 39.722 38.487 -0.008 0.000 1.106 399 N HN 0.186 nan 8.380 nan 0.000 0.461 400 P HA 0.276 nan 4.420 nan 0.000 0.284 400 P C -1.059 176.254 177.300 0.021 0.000 1.287 400 P CA -0.591 62.526 63.100 0.029 0.000 0.824 400 P CB 0.900 32.626 31.700 0.042 0.000 1.180 401 V N 0.680 120.616 119.914 0.036 0.000 2.406 401 V HA 0.246 4.349 4.120 -0.029 0.000 0.272 401 V C 0.426 176.536 176.094 0.027 0.000 1.043 401 V CA 0.135 62.418 62.300 -0.028 0.000 0.915 401 V CB 0.594 32.364 31.823 -0.088 0.000 0.988 401 V HN 0.559 nan 8.190 nan 0.000 0.466 402 T N 6.880 121.441 114.554 0.012 0.000 2.771 402 T HA 0.650 4.983 4.350 -0.029 0.000 0.281 402 T C -0.228 174.534 174.700 0.103 0.000 0.982 402 T CA -0.133 62.007 62.100 0.066 0.000 0.978 402 T CB 0.865 69.763 68.868 0.050 0.000 0.930 402 T HN 0.387 nan 8.240 nan 0.000 0.447 403 I N 3.563 124.232 120.570 0.165 0.000 2.389 403 I HA 0.379 4.532 4.170 -0.029 0.000 0.288 403 I C 0.071 176.318 176.117 0.217 0.000 0.999 403 I CA -0.981 60.446 61.300 0.212 0.000 1.129 403 I CB 1.341 39.474 38.000 0.221 0.000 1.288 403 I HN 0.212 nan 8.210 nan 0.000 0.444 404 K N 7.195 127.694 120.400 0.165 0.000 2.206 404 K HA 0.618 4.921 4.320 -0.029 0.000 0.264 404 K C -0.932 175.766 176.600 0.163 0.000 0.967 404 K CA -0.492 55.862 56.287 0.111 0.000 0.844 404 K CB 2.188 34.707 32.500 0.031 0.000 1.099 404 K HN 0.530 nan 8.250 nan 0.000 0.441 405 F N -1.979 117.963 119.950 -0.013 0.000 2.631 405 F HA 0.447 4.957 4.527 -0.027 0.000 0.308 405 F C -0.653 175.176 175.800 0.048 0.000 1.097 405 F CA -0.911 57.084 58.000 -0.009 0.000 0.952 405 F CB 1.356 40.344 39.000 -0.020 0.000 1.307 405 F HN 0.142 nan 8.300 nan 0.000 0.450 406 T N 2.430 117.067 114.554 0.138 0.000 2.837 406 T HA 0.780 5.113 4.350 -0.029 0.000 0.285 406 T C -0.355 174.454 174.700 0.183 0.000 0.984 406 T CA -0.170 61.957 62.100 0.046 0.000 1.049 406 T CB 1.248 70.146 68.868 0.050 0.000 0.947 406 T HN 0.954 nan 8.240 nan 0.000 0.472 407 A N 2.376 125.245 122.820 0.081 0.000 2.380 407 A HA 0.836 5.138 4.320 -0.029 0.000 0.315 407 A C 0.422 178.053 177.584 0.079 0.000 1.101 407 A CA -0.886 51.242 52.037 0.152 0.000 0.771 407 A CB 1.120 20.227 19.000 0.178 0.000 1.287 407 A HN 0.826 nan 8.150 nan 0.000 0.436 408 T N -1.287 113.318 114.554 0.084 0.000 2.881 408 T HA 0.428 4.760 4.350 -0.029 0.000 0.278 408 T C 1.319 176.046 174.700 0.045 0.000 0.982 408 T CA 0.207 62.339 62.100 0.053 0.000 0.989 408 T CB 0.993 69.892 68.868 0.051 0.000 1.058 408 T HN 1.287 nan 8.240 nan 0.000 0.529 409 S N 0.357 116.075 115.700 0.030 0.000 2.442 409 S HA -0.051 4.401 4.470 -0.029 0.000 0.236 409 S C 2.114 176.729 174.600 0.026 0.000 1.007 409 S CA 0.496 58.710 58.200 0.023 0.000 0.965 409 S CB -0.961 62.248 63.200 0.015 0.000 0.773 409 S HN 1.029 nan 8.310 nan 0.000 0.504 410 A N 0.755 123.594 122.820 0.031 0.000 2.206 410 A HA 0.166 4.469 4.320 -0.029 0.000 0.211 410 A C 1.831 179.438 177.584 0.038 0.000 1.158 410 A CA 0.293 52.349 52.037 0.031 0.000 0.761 410 A CB -0.283 18.735 19.000 0.030 0.000 0.801 410 A HN 0.636 nan 8.150 nan 0.000 0.473 411 Q N -0.531 119.299 119.800 0.051 0.000 2.188 411 Q HA 0.042 4.365 4.340 -0.029 0.000 0.212 411 Q C 0.902 176.941 176.000 0.064 0.000 0.846 411 Q CA 0.566 56.409 55.803 0.066 0.000 0.989 411 Q CB 0.271 29.070 28.738 0.103 0.000 1.114 411 Q HN 0.697 nan 8.270 nan 0.000 0.488 412 T N -3.567 111.012 114.554 0.041 0.000 3.107 412 T HA 0.174 4.507 4.350 -0.029 0.000 0.249 412 T C 1.053 175.759 174.700 0.010 0.000 1.096 412 T CA 0.089 62.207 62.100 0.030 0.000 1.012 412 T CB 0.340 69.219 68.868 0.019 0.000 0.977 412 T HN 0.195 nan 8.240 nan 0.000 0.527 413 G N 1.325 110.129 108.800 0.007 0.000 2.525 413 G HA2 0.519 4.462 3.960 -0.029 0.000 0.276 413 G HA3 0.519 4.462 3.960 -0.029 0.000 0.276 413 G C 0.183 175.068 174.900 -0.026 0.000 1.388 413 G CA -0.498 44.596 45.100 -0.009 0.000 1.050 413 G HN 0.659 nan 8.290 nan 0.000 0.520 414 A N -1.270 121.527 122.820 -0.037 0.000 2.462 414 A HA 0.629 4.932 4.320 -0.029 0.000 0.243 414 A C 0.501 178.041 177.584 -0.075 0.000 1.076 414 A CA 0.691 52.691 52.037 -0.060 0.000 0.773 414 A CB 0.092 19.061 19.000 -0.052 0.000 1.010 414 A HN 1.900 nan 8.150 nan 0.000 0.493 415 A N 1.389 124.140 122.820 -0.116 0.000 2.569 415 A HA 0.833 5.136 4.320 -0.029 0.000 0.290 415 A C -0.285 177.129 177.584 -0.284 0.000 1.136 415 A CA -0.505 51.415 52.037 -0.196 0.000 0.710 415 A CB 1.224 20.120 19.000 -0.174 0.000 1.303 415 A HN 0.859 nan 8.150 nan 0.000 0.413 416 T N 1.475 115.692 114.554 -0.560 0.000 2.786 416 T HA 0.472 4.804 4.350 -0.029 0.000 0.283 416 T C -0.705 173.598 174.700 -0.663 0.000 0.992 416 T CA -0.164 61.562 62.100 -0.623 0.000 0.954 416 T CB 0.827 69.183 68.868 -0.854 0.000 0.934 416 T HN 0.653 nan 8.240 nan 0.000 0.440 417 L N 4.089 125.132 121.223 -0.301 0.000 2.281 417 L HA 0.527 4.850 4.340 -0.029 0.000 0.285 417 L C 0.257 177.102 176.870 -0.042 0.000 1.074 417 L CA -0.213 54.520 54.840 -0.179 0.000 0.817 417 L CB 0.356 42.390 42.059 -0.041 0.000 1.168 417 L HN 0.522 nan 8.230 nan 0.000 0.434 418 R N 5.859 126.399 120.500 0.068 0.000 2.295 418 R HA 0.547 4.869 4.340 -0.029 0.000 0.324 418 R C -1.186 175.305 176.300 0.318 0.000 0.968 418 R CA -0.462 55.799 56.100 0.268 0.000 0.837 418 R CB 0.652 31.255 30.300 0.505 0.000 1.133 418 R HN 0.772 nan 8.270 nan 0.000 0.450 419 I N 4.483 125.240 120.570 0.312 0.000 2.347 419 I HA 0.297 4.450 4.170 -0.029 0.000 0.283 419 I C 0.551 176.886 176.117 0.364 0.000 1.058 419 I CA -0.654 60.841 61.300 0.325 0.000 1.202 419 I CB 1.729 39.885 38.000 0.260 0.000 1.386 419 I HN 0.702 nan 8.210 nan 0.000 0.475 420 G N 3.912 112.956 108.800 0.406 0.000 2.338 420 G HA2 0.547 4.490 3.960 -0.029 0.000 0.298 420 G HA3 0.547 4.490 3.960 -0.029 0.000 0.298 420 G C -0.040 175.019 174.900 0.266 0.000 1.140 420 G CA -0.158 45.213 45.100 0.452 0.000 0.860 420 G HN 0.536 nan 8.290 nan 0.000 0.470 421 T N -1.499 113.183 114.554 0.213 0.000 2.926 421 T HA 0.669 5.002 4.350 -0.029 0.000 0.289 421 T C 1.149 175.938 174.700 0.148 0.000 1.054 421 T CA 0.270 62.447 62.100 0.129 0.000 1.015 421 T CB 1.923 70.805 68.868 0.022 0.000 1.167 421 T HN 0.633 nan 8.240 nan 0.000 0.526 422 T N -1.085 113.544 114.554 0.125 0.000 3.085 422 T HA 0.402 4.734 4.350 -0.029 0.000 0.241 422 T C 0.156 174.914 174.700 0.098 0.000 0.988 422 T CA 0.015 62.196 62.100 0.135 0.000 1.117 422 T CB -0.141 68.839 68.868 0.188 0.000 0.978 422 T HN 0.679 nan 8.240 nan 0.000 0.454 423 L N 1.826 123.103 121.223 0.089 0.000 2.505 423 L HA 0.728 5.051 4.340 -0.029 0.000 0.259 423 L C -0.867 176.055 176.870 0.086 0.000 0.952 423 L CA -0.445 54.436 54.840 0.069 0.000 0.840 423 L CB 2.255 44.345 42.059 0.051 0.000 1.358 423 L HN 0.408 nan 8.230 nan 0.000 0.409 424 S N 2.986 118.740 115.700 0.090 0.000 2.681 424 S HA 0.851 5.304 4.470 -0.029 0.000 0.299 424 S C -0.888 173.808 174.600 0.160 0.000 1.113 424 S CA -0.494 57.774 58.200 0.113 0.000 1.013 424 S CB 1.629 64.880 63.200 0.085 0.000 1.076 424 S HN 0.634 nan 8.310 nan 0.000 0.534 425 F N 0.861 120.797 119.950 -0.022 0.000 2.569 425 F HA 0.628 5.137 4.527 -0.029 0.000 0.312 425 F C 0.349 176.139 175.800 -0.017 0.000 1.109 425 F CA 0.228 58.213 58.000 -0.024 0.000 0.919 425 F CB 1.689 40.670 39.000 -0.031 0.000 1.211 425 F HN 1.293 nan 8.300 nan 0.000 0.446 426 A N 3.447 125.846 122.820 -0.702 0.000 2.783 426 A HA 0.132 4.435 4.320 -0.029 0.000 0.292 426 A C 1.537 179.010 177.584 -0.185 0.000 1.495 426 A CA 1.621 53.365 52.037 -0.489 0.000 0.787 426 A CB -2.224 16.524 19.000 -0.420 0.000 1.017 426 A HN 2.714 nan 8.150 nan 0.000 0.516 427 G N -2.743 105.976 108.800 -0.134 0.000 2.176 427 G HA2 0.148 4.091 3.960 -0.029 0.000 0.253 427 G HA3 0.148 4.091 3.960 -0.029 0.000 0.253 427 G C 1.535 176.417 174.900 -0.029 0.000 0.979 427 G CA 0.826 45.885 45.100 -0.069 0.000 0.641 427 G HN 2.566 nan 8.290 nan 0.000 0.530 428 G N 0.719 109.521 108.800 0.004 0.000 2.225 428 G HA2 0.506 4.449 3.960 -0.029 0.000 0.245 428 G HA3 0.506 4.449 3.960 -0.029 0.000 0.245 428 G C 0.399 175.317 174.900 0.030 0.000 1.249 428 G CA 0.928 46.065 45.100 0.061 0.000 0.919 428 G HN 1.234 nan 8.290 nan 0.000 0.486 429 R N 2.385 122.842 120.500 -0.072 0.000 2.710 429 R HA 0.520 4.843 4.340 -0.029 0.000 0.270 429 R C -3.569 172.459 176.300 -0.453 0.000 1.021 429 R CA -2.336 53.466 56.100 -0.497 0.000 0.889 429 R CB 1.091 31.076 30.300 -0.525 0.000 1.243 429 R HN 0.283 nan 8.270 nan 0.000 0.464 430 P HA 0.281 nan 4.420 nan 0.000 0.288 430 P C -1.228 175.926 177.300 -0.243 0.000 1.267 430 P CA -0.427 62.465 63.100 -0.348 0.000 0.815 430 P CB 1.308 32.765 31.700 -0.406 0.000 0.989 431 Q N 1.874 121.631 119.800 -0.071 0.000 2.331 431 Q HA 0.665 4.988 4.340 -0.029 0.000 0.267 431 Q C -1.424 174.590 176.000 0.023 0.000 1.006 431 Q CA -0.875 54.907 55.803 -0.036 0.000 0.818 431 Q CB 1.483 30.201 28.738 -0.034 0.000 1.276 431 Q HN 0.535 nan 8.270 nan 0.000 0.450 432 A N 2.910 125.751 122.820 0.036 0.000 2.317 432 A HA 0.704 5.007 4.320 -0.029 0.000 0.327 432 A C -0.733 176.886 177.584 0.059 0.000 1.178 432 A CA -0.472 51.614 52.037 0.082 0.000 0.817 432 A CB 1.577 20.650 19.000 0.121 0.000 1.189 432 A HN 0.703 nan 8.150 nan 0.000 0.489 433 T N 2.239 116.843 114.554 0.084 0.000 2.797 433 T HA 0.576 4.909 4.350 -0.029 0.000 0.279 433 T C -0.619 174.175 174.700 0.156 0.000 0.991 433 T CA 0.070 62.219 62.100 0.083 0.000 0.979 433 T CB 0.617 69.520 68.868 0.058 0.000 0.943 433 T HN 0.378 nan 8.240 nan 0.000 0.444 434 I N 4.576 125.271 120.570 0.209 0.000 2.411 434 I HA 0.343 4.496 4.170 -0.029 0.000 0.284 434 I C 0.626 176.868 176.117 0.209 0.000 1.012 434 I CA -0.382 61.066 61.300 0.245 0.000 1.119 434 I CB 0.895 39.067 38.000 0.288 0.000 1.261 434 I HN 0.580 nan 8.210 nan 0.000 0.448 435 N N 3.444 122.233 118.700 0.149 0.000 1.293 435 N HA -0.290 4.433 4.740 -0.029 0.000 0.140 435 N C 0.903 176.475 175.510 0.104 0.000 0.753 435 N CA 1.871 54.981 53.050 0.099 0.000 0.979 435 N CB -1.058 37.475 38.487 0.077 0.000 1.228 435 N HN 0.717 nan 8.380 nan 0.000 0.509 436 S N -0.289 115.477 115.700 0.112 0.000 2.573 436 S HA 0.309 4.762 4.470 -0.029 0.000 0.244 436 S C -0.380 174.313 174.600 0.155 0.000 0.984 436 S CA -0.369 57.892 58.200 0.101 0.000 1.001 436 S CB -0.375 62.869 63.200 0.073 0.000 0.788 436 S HN 0.512 nan 8.310 nan 0.000 0.456 437 Y N 1.872 122.194 120.300 0.036 0.000 2.331 437 Y HA 0.530 5.062 4.550 -0.029 0.000 0.334 437 Y C -0.721 175.203 175.900 0.040 0.000 0.960 437 Y CA -0.477 57.644 58.100 0.035 0.000 1.130 437 Y CB 1.630 40.112 38.460 0.037 0.000 1.164 437 Y HN 0.127 nan 8.280 nan 0.000 0.458 438 T N 5.646 119.858 114.554 -0.570 0.000 2.758 438 T HA 0.484 4.817 4.350 -0.029 0.000 0.285 438 T C 0.457 174.811 174.700 -0.578 0.000 0.981 438 T CA -0.390 61.469 62.100 -0.402 0.000 0.965 438 T CB 0.993 69.732 68.868 -0.214 0.000 0.927 438 T HN 0.953 nan 8.240 nan 0.000 0.448 439 G N 2.132 110.748 108.800 -0.307 0.000 2.636 439 G HA2 0.360 4.303 3.960 -0.029 0.000 0.246 439 G HA3 0.360 4.303 3.960 -0.029 0.000 0.246 439 G C 0.134 174.965 174.900 -0.115 0.000 1.216 439 G CA -0.550 44.451 45.100 -0.165 0.000 0.854 439 G HN 0.656 nan 8.290 nan 0.000 0.572 440 S N -0.534 115.131 115.700 -0.059 0.000 2.579 440 S HA 0.416 4.869 4.470 -0.029 0.000 0.275 440 S C 0.796 175.382 174.600 -0.023 0.000 1.345 440 S CA -0.010 58.169 58.200 -0.036 0.000 1.031 440 S CB 1.052 64.247 63.200 -0.008 0.000 0.892 440 S HN 0.994 nan 8.310 nan 0.000 0.529 441 A N 4.284 127.089 122.820 -0.026 0.000 2.396 441 A HA 0.482 4.785 4.320 -0.029 0.000 0.279 441 A C -2.162 175.418 177.584 -0.007 0.000 1.165 441 A CA -1.181 50.840 52.037 -0.026 0.000 0.824 441 A CB -0.626 18.357 19.000 -0.028 0.000 1.100 441 A HN 0.496 nan 8.150 nan 0.000 0.516 442 P HA 0.428 nan 4.420 nan 0.000 0.274 442 P C 0.191 177.512 177.300 0.035 0.000 1.237 442 P CA -0.242 62.893 63.100 0.058 0.000 0.793 442 P CB 0.779 32.581 31.700 0.170 0.000 0.977 443 A N 1.592 124.440 122.820 0.048 0.000 2.386 443 A HA 0.495 4.798 4.320 -0.029 0.000 0.246 443 A C 0.421 178.026 177.584 0.034 0.000 1.089 443 A CA -0.035 52.017 52.037 0.025 0.000 0.790 443 A CB -0.565 18.445 19.000 0.017 0.000 1.042 443 A HN 0.637 nan 8.150 nan 0.000 0.497 444 A N 1.958 124.783 122.820 0.009 0.000 2.511 444 A HA 0.508 4.811 4.320 -0.029 0.000 0.242 444 A C -1.551 176.044 177.584 0.019 0.000 1.069 444 A CA -0.791 51.248 52.037 0.003 0.000 0.763 444 A CB -0.740 18.249 19.000 -0.019 0.000 1.001 444 A HN 0.720 nan 8.150 nan 0.000 0.498 445 P HA 0.172 nan 4.420 nan 0.000 0.273 445 P C -0.122 177.176 177.300 -0.003 0.000 1.250 445 P CA -0.241 62.880 63.100 0.034 0.000 0.793 445 P CB 0.099 31.838 31.700 0.064 0.000 1.011 446 T N 2.050 116.597 114.554 -0.012 0.000 2.908 446 T HA 0.004 4.337 4.350 -0.029 0.000 0.301 446 T C 0.635 175.316 174.700 -0.031 0.000 1.019 446 T CA 0.250 62.335 62.100 -0.025 0.000 1.152 446 T CB -0.594 68.258 68.868 -0.027 0.000 0.966 446 T HN 0.330 nan 8.240 nan 0.000 0.540 447 N N 2.884 121.557 118.700 -0.046 0.000 2.408 447 N HA 0.140 4.863 4.740 -0.029 0.000 0.257 447 N C 0.675 176.155 175.510 -0.050 0.000 1.064 447 N CA -0.314 52.697 53.050 -0.064 0.000 0.952 447 N CB 0.514 38.948 38.487 -0.087 0.000 1.093 447 N HN 0.537 nan 8.380 nan 0.000 0.490 448 L N 1.790 122.991 121.223 -0.036 0.000 2.591 448 L HA 0.090 4.413 4.340 -0.029 0.000 0.228 448 L C -0.093 176.775 176.870 -0.003 0.000 1.133 448 L CA 0.004 54.835 54.840 -0.014 0.000 0.880 448 L CB -0.259 41.806 42.059 0.011 0.000 1.033 448 L HN 0.482 nan 8.230 nan 0.000 0.450 449 D N 1.202 121.585 120.400 -0.029 0.000 2.697 449 D HA -0.189 4.434 4.640 -0.029 0.000 0.235 449 D C 0.201 176.530 176.300 0.049 0.000 1.167 449 D CA 1.041 55.030 54.000 -0.019 0.000 0.656 449 D CB -0.812 39.978 40.800 -0.016 0.000 1.025 449 D HN 0.356 nan 8.370 nan 0.000 0.419 450 S N -0.814 114.946 115.700 0.101 0.000 2.542 450 S HA 0.439 4.892 4.470 -0.029 0.000 0.276 450 S C -0.312 174.457 174.600 0.283 0.000 1.148 450 S CA -0.888 57.408 58.200 0.161 0.000 0.886 450 S CB 1.641 64.919 63.200 0.130 0.000 1.109 450 S HN 0.207 nan 8.310 nan 0.000 0.458 451 R N 1.416 122.028 120.500 0.187 0.000 2.679 451 R HA 0.503 4.826 4.340 -0.029 0.000 0.269 451 R C 1.188 177.424 176.300 -0.107 0.000 1.076 451 R CA 0.749 56.838 56.100 -0.019 0.000 1.160 451 R CB 0.594 30.766 30.300 -0.213 0.000 1.054 451 R HN 0.797 nan 8.270 nan 0.000 0.507 452 G N -0.282 108.413 108.800 -0.175 0.000 2.892 452 G HA2 -0.113 3.830 3.960 -0.029 0.000 0.184 452 G HA3 -0.113 3.830 3.960 -0.029 0.000 0.184 452 G C 0.689 175.512 174.900 -0.128 0.000 1.238 452 G CA 0.015 45.041 45.100 -0.123 0.000 0.722 452 G HN 0.406 nan 8.290 nan 0.000 0.777 453 V N 2.694 122.532 119.914 -0.126 0.000 2.688 453 V HA -0.080 4.023 4.120 -0.029 0.000 0.256 453 V C 2.823 178.832 176.094 -0.143 0.000 1.084 453 V CA 3.236 65.482 62.300 -0.091 0.000 1.103 453 V CB -0.412 31.358 31.823 -0.089 0.000 0.688 453 V HN 0.616 nan 8.190 nan 0.000 0.480 454 T N -3.154 111.261 114.554 -0.232 0.000 3.107 454 T HA 0.132 4.465 4.350 -0.029 0.000 0.249 454 T C 1.249 175.907 174.700 -0.071 0.000 1.096 454 T CA 0.063 61.992 62.100 -0.286 0.000 1.012 454 T CB -0.157 68.540 68.868 -0.285 0.000 0.977 454 T HN 0.528 nan 8.240 nan 0.000 0.527 455 R N 0.524 120.958 120.500 -0.110 0.000 2.690 455 R HA 0.424 4.747 4.340 -0.029 0.000 0.419 455 R C 1.077 177.448 176.300 0.118 0.000 1.090 455 R CA -0.014 55.996 56.100 -0.150 0.000 1.064 455 R CB 0.541 30.346 30.300 -0.824 0.000 1.391 455 R HN 0.404 nan 8.270 nan 0.000 0.586 456 G N 0.831 109.765 108.800 0.223 0.000 2.179 456 G HA2 -0.322 3.621 3.960 -0.029 0.000 0.257 456 G HA3 -0.322 3.621 3.960 -0.029 0.000 0.257 456 G C 0.044 175.003 174.900 0.099 0.000 1.010 456 G CA 0.432 45.635 45.100 0.173 0.000 0.736 456 G HN 0.545 nan 8.290 nan 0.000 0.513 457 A N -0.983 121.862 122.820 0.042 0.000 2.384 457 A HA 0.965 5.268 4.320 -0.029 0.000 0.312 457 A C 0.007 177.609 177.584 0.030 0.000 1.113 457 A CA 0.036 52.047 52.037 -0.044 0.000 0.779 457 A CB 1.063 19.985 19.000 -0.130 0.000 1.307 457 A HN 1.527 nan 8.150 nan 0.000 0.436 458 Y N -0.977 119.291 120.300 -0.053 0.000 2.532 458 Y HA 0.417 4.949 4.550 -0.029 0.000 0.282 458 Y C 0.551 176.431 175.900 -0.033 0.000 1.013 458 Y CA -0.327 57.749 58.100 -0.040 0.000 1.159 458 Y CB 0.008 38.449 38.460 -0.032 0.000 1.393 458 Y HN 0.481 nan 8.280 nan 0.000 0.580 459 R N 2.979 123.106 120.500 -0.622 0.000 2.351 459 R HA 0.543 4.866 4.340 -0.029 0.000 0.321 459 R C 0.243 176.457 176.300 -0.144 0.000 1.182 459 R CA 0.544 56.434 56.100 -0.350 0.000 1.011 459 R CB 0.010 30.034 30.300 -0.461 0.000 1.048 459 R HN 0.559 nan 8.270 nan 0.000 0.490 460 G N 1.959 110.738 108.800 -0.036 0.000 3.099 460 G HA2 0.197 4.140 3.960 -0.029 0.000 0.151 460 G HA3 0.197 4.140 3.960 -0.029 0.000 0.151 460 G C 0.265 175.171 174.900 0.009 0.000 1.265 460 G CA -0.652 44.444 45.100 -0.006 0.000 0.981 460 G HN 0.473 nan 8.290 nan 0.000 0.601 461 L N 0.898 122.128 121.223 0.013 0.000 2.554 461 L HA 0.218 4.541 4.340 -0.029 0.000 0.226 461 L C 1.890 178.763 176.870 0.005 0.000 1.137 461 L CA 0.672 55.514 54.840 0.004 0.000 0.863 461 L CB -0.249 41.804 42.059 -0.011 0.000 0.985 461 L HN 0.843 nan 8.230 nan 0.000 0.451 462 G N 1.010 109.829 108.800 0.031 0.000 2.273 462 G HA2 -0.277 3.665 3.960 -0.029 0.000 0.280 462 G HA3 -0.277 3.665 3.960 -0.029 0.000 0.280 462 G C -0.030 174.880 174.900 0.017 0.000 1.047 462 G CA -0.036 45.095 45.100 0.052 0.000 0.869 462 G HN 0.398 nan 8.290 nan 0.000 0.502 463 E N -0.994 119.192 120.200 -0.023 0.000 2.502 463 E HA 0.375 4.708 4.350 -0.029 0.000 0.261 463 E C 0.573 177.058 176.600 -0.193 0.000 0.974 463 E CA 0.231 56.529 56.400 -0.170 0.000 0.936 463 E CB 1.036 30.616 29.700 -0.200 0.000 0.926 463 E HN 0.288 nan 8.360 nan 0.000 0.459 464 V N 3.969 123.676 119.914 -0.344 0.000 2.495 464 V HA 0.305 4.407 4.120 -0.029 0.000 0.298 464 V C -1.074 174.769 176.094 -0.418 0.000 1.031 464 V CA -0.801 61.396 62.300 -0.171 0.000 0.871 464 V CB 0.697 32.510 31.823 -0.017 0.000 0.988 464 V HN 0.555 nan 8.190 nan 0.000 0.432 465 Y N 1.880 122.192 120.300 0.021 0.000 2.345 465 Y HA 0.528 5.061 4.550 -0.029 0.000 0.331 465 Y C -0.058 175.865 175.900 0.039 0.000 0.959 465 Y CA -0.906 57.190 58.100 -0.007 0.000 1.204 465 Y CB 1.270 39.684 38.460 -0.077 0.000 1.135 465 Y HN 0.550 nan 8.280 nan 0.000 0.477 466 D N 2.556 123.033 120.400 0.129 0.000 2.177 466 D HA 0.513 5.136 4.640 -0.029 0.000 0.247 466 D C -0.889 175.459 176.300 0.081 0.000 1.063 466 D CA -0.230 53.827 54.000 0.095 0.000 0.867 466 D CB 2.272 43.109 40.800 0.062 0.000 1.168 466 D HN 0.176 nan 8.370 nan 0.000 0.445 467 V N 1.763 121.710 119.914 0.055 0.000 2.444 467 V HA 0.248 4.351 4.120 -0.029 0.000 0.294 467 V C 0.187 176.300 176.094 0.031 0.000 1.022 467 V CA -0.810 61.530 62.300 0.067 0.000 0.850 467 V CB 1.771 33.654 31.823 0.100 0.000 0.992 467 V HN 0.429 nan 8.190 nan 0.000 0.426 468 S N 5.821 121.552 115.700 0.052 0.000 2.455 468 S HA 0.490 4.943 4.470 -0.029 0.000 0.278 468 S C -0.072 174.552 174.600 0.040 0.000 1.216 468 S CA -0.125 58.085 58.200 0.016 0.000 1.055 468 S CB -0.057 63.158 63.200 0.025 0.000 0.939 468 S HN 0.513 nan 8.310 nan 0.000 0.494 469 I N 6.387 126.924 120.570 -0.056 0.000 2.321 469 I HA 0.315 4.468 4.170 -0.029 0.000 0.291 469 I C -2.184 173.810 176.117 -0.205 0.000 0.998 469 I CA -2.500 58.714 61.300 -0.144 0.000 1.227 469 I CB 1.447 39.398 38.000 -0.081 0.000 1.368 469 I HN 0.333 nan 8.210 nan 0.000 0.466 470 P HA 0.073 nan 4.420 nan 0.000 0.274 470 P C -0.310 176.891 177.300 -0.165 0.000 1.246 470 P CA -0.448 62.514 63.100 -0.231 0.000 0.795 470 P CB 0.658 32.182 31.700 -0.293 0.000 1.006 471 S N 0.429 116.067 115.700 -0.102 0.000 2.549 471 S HA 0.358 4.811 4.470 -0.029 0.000 0.286 471 S C 1.407 175.968 174.600 -0.065 0.000 1.314 471 S CA 1.006 59.166 58.200 -0.067 0.000 1.062 471 S CB -1.294 61.880 63.200 -0.043 0.000 0.865 471 S HN 0.876 nan 8.310 nan 0.000 0.498 472 G N 3.548 112.322 108.800 -0.044 0.000 2.162 472 G HA2 -0.255 3.688 3.960 -0.029 0.000 0.260 472 G HA3 -0.255 3.688 3.960 -0.029 0.000 0.260 472 G C 0.757 175.632 174.900 -0.042 0.000 0.976 472 G CA 0.746 45.826 45.100 -0.034 0.000 0.655 472 G HN 0.733 nan 8.290 nan 0.000 0.533 473 T N 0.237 114.749 114.554 -0.070 0.000 2.976 473 T HA 0.308 4.641 4.350 -0.029 0.000 0.257 473 T C 1.388 176.085 174.700 -0.004 0.000 1.051 473 T CA 0.671 62.730 62.100 -0.068 0.000 1.141 473 T CB 0.134 68.884 68.868 -0.198 0.000 0.881 473 T HN 0.415 nan 8.240 nan 0.000 0.461 474 I N 2.965 123.545 120.570 0.016 0.000 2.529 474 I HA 0.243 4.396 4.170 -0.029 0.000 0.284 474 I C -0.058 176.072 176.117 0.022 0.000 1.082 474 I CA -0.592 60.745 61.300 0.062 0.000 1.406 474 I CB 0.989 39.069 38.000 0.133 0.000 1.405 474 I HN -0.024 nan 8.210 nan 0.000 0.548 475 V N 3.218 123.128 119.914 -0.006 0.000 2.769 475 V HA 0.793 4.896 4.120 -0.029 0.000 0.312 475 V C 0.203 176.283 176.094 -0.025 0.000 1.061 475 V CA -1.064 61.225 62.300 -0.018 0.000 0.931 475 V CB 1.530 33.336 31.823 -0.029 0.000 1.010 475 V HN 0.803 nan 8.190 nan 0.000 0.433 476 A N 2.604 125.418 122.820 -0.011 0.000 2.524 476 A HA 0.686 4.989 4.320 -0.029 0.000 0.250 476 A C 1.154 178.722 177.584 -0.027 0.000 1.078 476 A CA 0.953 52.986 52.037 -0.007 0.000 0.761 476 A CB -0.817 18.183 19.000 0.001 0.000 1.012 476 A HN 2.901 nan 8.150 nan 0.000 0.500 477 G N 1.466 110.246 108.800 -0.033 0.000 2.416 477 G HA2 0.034 3.977 3.960 -0.029 0.000 0.203 477 G HA3 0.034 3.977 3.960 -0.029 0.000 0.203 477 G C -0.042 174.795 174.900 -0.106 0.000 1.227 477 G CA -0.259 44.810 45.100 -0.051 0.000 1.041 477 G HN 1.249 nan 8.290 nan 0.000 0.546 478 T N 1.814 116.299 114.554 -0.115 0.000 2.884 478 T HA 0.544 4.877 4.350 -0.029 0.000 0.298 478 T C 0.262 174.806 174.700 -0.260 0.000 0.998 478 T CA 0.524 62.519 62.100 -0.175 0.000 1.124 478 T CB 0.607 69.409 68.868 -0.110 0.000 0.931 478 T HN 0.677 nan 8.240 nan 0.000 0.531 479 N N 0.700 119.114 118.700 -0.477 0.000 2.312 479 N HA 0.602 5.325 4.740 -0.029 0.000 0.296 479 N C -1.117 174.207 175.510 -0.310 0.000 1.193 479 N CA -0.798 51.945 53.050 -0.512 0.000 0.773 479 N CB 1.781 39.661 38.487 -1.012 0.000 1.435 479 N HN 0.402 nan 8.380 nan 0.000 0.484 480 T N 0.746 115.259 114.554 -0.069 0.000 2.812 480 T HA 0.554 4.887 4.350 -0.029 0.000 0.282 480 T C -0.380 174.445 174.700 0.209 0.000 0.990 480 T CA -0.381 61.767 62.100 0.080 0.000 0.960 480 T CB 0.445 69.344 68.868 0.051 0.000 0.948 480 T HN 0.249 nan 8.240 nan 0.000 0.438 481 I N 2.629 123.375 120.570 0.294 0.000 2.404 481 I HA 0.396 4.549 4.170 -0.029 0.000 0.293 481 I C 0.049 176.290 176.117 0.208 0.000 0.992 481 I CA -0.654 60.821 61.300 0.292 0.000 1.149 481 I CB 1.908 40.139 38.000 0.384 0.000 1.315 481 I HN 0.508 nan 8.210 nan 0.000 0.446 482 T N 6.935 121.592 114.554 0.171 0.000 2.791 482 T HA 0.544 4.877 4.350 -0.029 0.000 0.288 482 T C -0.134 174.655 174.700 0.148 0.000 0.999 482 T CA -0.304 61.877 62.100 0.134 0.000 0.952 482 T CB 0.763 69.687 68.868 0.094 0.000 0.938 482 T HN 0.261 nan 8.240 nan 0.000 0.444 483 I N 4.003 124.677 120.570 0.174 0.000 2.307 483 I HA 0.303 4.456 4.170 -0.029 0.000 0.289 483 I C 0.090 176.309 176.117 0.170 0.000 1.021 483 I CA -0.608 60.823 61.300 0.218 0.000 1.224 483 I CB 0.652 38.875 38.000 0.372 0.000 1.376 483 I HN 0.505 nan 8.210 nan 0.000 0.470 484 N N 4.813 123.588 118.700 0.124 0.000 2.421 484 N HA 0.317 5.039 4.740 -0.029 0.000 0.285 484 N C -0.703 174.867 175.510 0.101 0.000 1.027 484 N CA -0.406 52.694 53.050 0.082 0.000 0.918 484 N CB 2.324 40.837 38.487 0.043 0.000 1.152 484 N HN 0.311 nan 8.380 nan 0.000 0.485 485 V N 5.179 125.144 119.914 0.086 0.000 2.488 485 V HA 0.422 4.525 4.120 -0.029 0.000 0.277 485 V C -0.188 175.926 176.094 0.034 0.000 1.046 485 V CA -0.253 62.114 62.300 0.112 0.000 0.986 485 V CB -0.386 31.447 31.823 0.017 0.000 0.989 485 V HN 0.553 nan 8.190 nan 0.000 0.475 486 I N 4.467 125.044 120.570 0.011 0.000 2.750 486 I HA 0.962 5.115 4.170 -0.029 0.000 0.308 486 I C -0.276 175.829 176.117 -0.020 0.000 1.016 486 I CA -0.400 60.892 61.300 -0.014 0.000 1.098 486 I CB 2.131 40.114 38.000 -0.030 0.000 1.279 486 I HN 0.710 nan 8.210 nan 0.000 0.454 487 S N 1.844 117.531 115.700 -0.021 0.000 2.678 487 S HA 0.394 4.847 4.470 -0.029 0.000 0.290 487 S C 0.241 174.826 174.600 -0.025 0.000 1.047 487 S CA -0.162 58.022 58.200 -0.026 0.000 0.851 487 S CB 0.737 63.923 63.200 -0.024 0.000 1.058 487 S HN 1.194 nan 8.310 nan 0.000 0.451 488 G N 1.566 110.349 108.800 -0.030 0.000 2.650 488 G HA2 0.209 4.152 3.960 -0.029 0.000 0.214 488 G HA3 0.209 4.152 3.960 -0.029 0.000 0.214 488 G C 0.434 175.316 174.900 -0.030 0.000 1.136 488 G CA 0.470 45.553 45.100 -0.028 0.000 0.789 488 G HN 0.738 nan 8.290 nan 0.000 0.536 489 S N -0.440 115.238 115.700 -0.037 0.000 2.652 489 S HA 0.642 5.095 4.470 -0.029 0.000 0.270 489 S C 0.005 174.592 174.600 -0.022 0.000 1.243 489 S CA -0.375 57.801 58.200 -0.040 0.000 0.999 489 S CB 1.656 64.815 63.200 -0.069 0.000 0.973 489 S HN 0.148 nan 8.310 nan 0.000 0.544 490 S N -0.505 115.185 115.700 -0.016 0.000 2.599 490 S HA 0.916 5.369 4.470 -0.029 0.000 0.287 490 S C -0.141 174.466 174.600 0.012 0.000 1.105 490 S CA -0.677 57.520 58.200 -0.005 0.000 0.899 490 S CB 1.976 65.169 63.200 -0.012 0.000 1.100 490 S HN 1.023 nan 8.310 nan 0.000 0.482 491 G N 0.802 109.611 108.800 0.014 0.000 2.579 491 G HA2 0.480 4.423 3.960 -0.029 0.000 0.292 491 G HA3 0.480 4.423 3.960 -0.029 0.000 0.292 491 G C -2.336 172.553 174.900 -0.018 0.000 1.484 491 G CA -0.748 44.369 45.100 0.028 0.000 0.813 491 G HN 0.504 nan 8.290 nan 0.000 0.515 492 D N 1.511 121.890 120.400 -0.034 0.000 2.304 492 D HA 0.451 5.073 4.640 -0.029 0.000 0.250 492 D C 1.742 177.945 176.300 -0.162 0.000 1.107 492 D CA 0.915 54.863 54.000 -0.087 0.000 0.885 492 D CB 1.585 42.344 40.800 -0.069 0.000 1.192 492 D HN 0.918 nan 8.370 nan 0.000 0.436 493 T N 0.947 115.335 114.554 -0.275 0.000 12.544 493 T HA -0.410 3.923 4.350 -0.029 0.000 0.384 493 T C 1.413 175.696 174.700 -0.695 0.000 1.479 493 T CA 1.519 63.268 62.100 -0.586 0.000 2.168 493 T CB -1.391 67.039 68.868 -0.729 0.000 2.571 493 T HN 0.459 nan 8.240 nan 0.000 0.480 494 Y N 2.117 122.130 120.300 -0.480 0.000 2.546 494 Y HA 0.493 5.026 4.550 -0.028 0.000 0.287 494 Y C 2.314 178.032 175.900 -0.302 0.000 1.158 494 Y CA 0.238 57.895 58.100 -0.738 0.000 1.307 494 Y CB -0.179 37.777 38.460 -0.840 0.000 1.036 494 Y HN 0.336 nan 8.280 nan 0.000 0.532 495 L N -0.315 120.855 121.223 -0.087 0.000 2.607 495 L HA 0.136 4.459 4.340 -0.029 0.000 0.228 495 L C 0.943 177.938 176.870 0.209 0.000 1.123 495 L CA -0.235 54.603 54.840 -0.003 0.000 0.890 495 L CB -0.246 41.835 42.059 0.037 0.000 1.103 495 L HN 0.083 nan 8.230 nan 0.000 0.468 496 S N -0.288 115.478 115.700 0.108 0.000 2.585 496 S HA 0.270 4.722 4.470 -0.029 0.000 0.273 496 S C -2.413 172.330 174.600 0.239 0.000 1.339 496 S CA -1.264 57.014 58.200 0.131 0.000 1.028 496 S CB 0.295 63.512 63.200 0.028 0.000 0.906 496 S HN -0.116 nan 8.310 nan 0.000 0.528 497 P HA 0.067 nan 4.420 nan 0.000 0.259 497 P C -0.376 176.965 177.300 0.068 0.000 1.163 497 P CA 0.444 63.620 63.100 0.127 0.000 0.760 497 P CB 0.035 31.756 31.700 0.036 0.000 0.762 498 N N 1.973 120.698 118.700 0.042 0.000 2.825 498 N HA 0.550 5.273 4.740 -0.029 0.000 0.253 498 N C -1.486 173.931 175.510 -0.155 0.000 1.426 498 N CA -0.772 52.130 53.050 -0.246 0.000 0.851 498 N CB 1.893 40.021 38.487 -0.599 0.000 1.470 498 N HN 0.218 nan 8.380 nan 0.000 0.517 499 F N -1.394 118.322 119.950 -0.391 0.000 2.601 499 F HA 0.681 5.190 4.527 -0.030 0.000 0.309 499 F C -1.145 174.367 175.800 -0.479 0.000 1.089 499 F CA -1.204 56.580 58.000 -0.359 0.000 0.940 499 F CB 0.961 39.764 39.000 -0.328 0.000 1.273 499 F HN 0.302 nan 8.300 nan 0.000 0.450 500 I N 3.028 123.509 120.570 -0.149 0.000 2.395 500 I HA 0.248 4.401 4.170 -0.029 0.000 0.289 500 I C -0.522 175.554 176.117 -0.069 0.000 1.023 500 I CA -0.388 60.820 61.300 -0.155 0.000 1.350 500 I CB 0.747 38.730 38.000 -0.028 0.000 1.409 500 I HN 0.499 nan 8.210 nan 0.000 0.507 501 F N 4.258 124.148 119.950 -0.101 0.000 2.459 501 F HA 0.035 4.544 4.527 -0.029 0.000 0.346 501 F C 1.160 176.779 175.800 -0.303 0.000 1.128 501 F CA 0.297 58.182 58.000 -0.192 0.000 1.268 501 F CB 0.655 39.342 39.000 -0.521 0.000 1.161 501 F HN 0.542 nan 8.300 nan 0.000 0.583 502 D N 0.506 120.938 120.400 0.053 0.000 2.943 502 D HA 0.064 4.687 4.640 -0.029 0.000 0.282 502 D C -0.734 175.527 176.300 -0.066 0.000 1.148 502 D CA 0.630 54.647 54.000 0.029 0.000 1.006 502 D CB 0.649 41.534 40.800 0.142 0.000 1.168 502 D HN 0.417 nan 8.370 nan 0.000 0.450 503 C N 0.518 119.649 119.300 -0.282 0.000 3.090 503 C HA 0.673 5.116 4.460 -0.029 0.000 0.347 503 C C -1.593 173.152 174.990 -0.408 0.000 1.147 503 C CA -0.597 58.054 59.018 -0.612 0.000 1.305 503 C CB 0.850 27.535 27.740 -1.760 0.000 1.692 503 C HN 0.045 nan 8.230 nan 0.000 0.506 504 V N 4.826 124.570 119.914 -0.284 0.000 2.378 504 V HA 0.601 4.704 4.120 -0.029 0.000 0.288 504 V C -0.257 175.805 176.094 -0.055 0.000 1.016 504 V CA -0.196 62.059 62.300 -0.075 0.000 0.840 504 V CB 1.423 33.206 31.823 -0.068 0.000 0.994 504 V HN 0.863 nan 8.190 nan 0.000 0.431 505 E N 3.684 123.908 120.200 0.041 0.000 2.272 505 E HA 0.637 4.970 4.350 -0.029 0.000 0.269 505 E C -1.876 174.614 176.600 -0.183 0.000 0.877 505 E CA -0.888 55.507 56.400 -0.008 0.000 0.755 505 E CB 2.356 32.254 29.700 0.330 0.000 1.192 505 E HN 0.549 nan 8.360 nan 0.000 0.422 506 L N 6.231 127.092 121.223 -0.605 0.000 2.298 506 L HA 0.563 4.886 4.340 -0.029 0.000 0.284 506 L C -1.586 175.115 176.870 -0.280 0.000 1.013 506 L CA -0.351 54.104 54.840 -0.642 0.000 0.824 506 L CB 0.553 41.889 42.059 -1.204 0.000 1.221 506 L HN 0.499 nan 8.230 nan 0.000 0.418 507 F N 2.113 121.940 119.950 -0.205 0.000 2.613 507 F HA 0.821 5.332 4.527 -0.026 0.000 0.314 507 F C -0.732 175.021 175.800 -0.078 0.000 1.075 507 F CA -0.730 57.198 58.000 -0.120 0.000 0.945 507 F CB 1.359 40.311 39.000 -0.080 0.000 1.310 507 F HN 0.488 nan 8.300 nan 0.000 0.467 508 Q N 0.000 119.898 119.800 0.163 0.000 2.315 508 Q HA 0.000 4.323 4.340 -0.029 0.000 0.214 508 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 508 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 508 Q HN 0.000 nan 8.270 nan 0.000 0.481