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 1nkg_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 FLVGSETRSK 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 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 F N 1.622 121.519 119.950 -0.088 0.000 2.578 2 F HA 0.499 5.027 4.527 0.002 0.000 0.381 2 F C 0.861 176.602 175.800 -0.098 0.000 1.069 2 F CA 1.596 59.532 58.000 -0.106 0.000 1.231 2 F CB 0.332 39.254 39.000 -0.130 0.000 1.086 2 F HN 1.486 nan 8.300 nan 0.000 0.564 3 G N 5.567 113.986 108.800 -0.636 0.000 2.324 3 G HA2 0.344 4.307 3.960 0.006 0.000 0.293 3 G HA3 0.344 4.307 3.960 0.006 0.000 0.293 3 G C -2.014 172.632 174.900 -0.424 0.000 1.297 3 G CA -0.986 43.806 45.100 -0.514 0.000 0.853 3 G HN 0.636 nan 8.290 nan 0.000 0.535 4 I N 0.764 121.151 120.570 -0.305 0.000 2.406 4 I HA 0.470 4.643 4.170 0.006 0.000 0.290 4 I C -0.206 175.836 176.117 -0.125 0.000 0.999 4 I CA -0.602 60.559 61.300 -0.232 0.000 1.124 4 I CB 2.406 40.258 38.000 -0.246 0.000 1.289 4 I HN 0.330 nan 8.210 nan 0.000 0.441 5 T N 4.038 118.542 114.554 -0.083 0.000 2.758 5 T HA 0.337 4.691 4.350 0.006 0.000 0.285 5 T C -0.077 174.641 174.700 0.030 0.000 0.981 5 T CA -0.404 61.672 62.100 -0.040 0.000 0.965 5 T CB 1.047 69.877 68.868 -0.063 0.000 0.927 5 T HN 0.464 nan 8.240 nan 0.000 0.448 6 T N 3.416 118.000 114.554 0.050 0.000 2.795 6 T HA 0.626 4.980 4.350 0.006 0.000 0.282 6 T C 0.206 174.887 174.700 -0.033 0.000 0.980 6 T CA -0.712 61.429 62.100 0.068 0.000 1.012 6 T CB 0.946 69.895 68.868 0.135 0.000 0.936 6 T HN 0.688 nan 8.240 nan 0.000 0.457 7 S N 0.800 116.437 115.700 -0.105 0.000 2.667 7 S HA 0.489 4.962 4.470 0.006 0.000 0.292 7 S C 1.488 176.002 174.600 -0.144 0.000 1.126 7 S CA -0.263 57.877 58.200 -0.101 0.000 0.881 7 S CB 1.453 64.599 63.200 -0.090 0.000 1.132 7 S HN 0.608 nan 8.310 nan 0.000 0.492 8 S N 0.885 116.521 115.700 -0.106 0.000 2.400 8 S HA -0.141 4.333 4.470 0.006 0.000 0.232 8 S C 1.686 176.203 174.600 -0.138 0.000 1.025 8 S CA 1.501 59.636 58.200 -0.109 0.000 0.993 8 S CB -1.047 62.111 63.200 -0.071 0.000 0.808 8 S HN 1.286 nan 8.310 nan 0.000 0.478 9 S N 0.583 116.203 115.700 -0.135 0.000 2.511 9 S HA 0.726 5.200 4.470 0.006 0.000 0.214 9 S C 0.409 174.906 174.600 -0.173 0.000 0.997 9 S CA -0.013 58.109 58.200 -0.130 0.000 0.908 9 S CB 0.101 63.250 63.200 -0.085 0.000 0.803 9 S HN 1.043 nan 8.310 nan 0.000 0.504 10 A N 0.041 122.719 122.820 -0.237 0.000 2.599 10 A HA 0.702 5.026 4.320 0.006 0.000 0.290 10 A C -2.198 175.176 177.584 -0.348 0.000 1.101 10 A CA -0.791 51.094 52.037 -0.254 0.000 0.674 10 A CB 0.527 19.458 19.000 -0.115 0.000 1.277 10 A HN 0.244 nan 8.150 nan 0.000 0.419 11 Y N -0.136 120.125 120.300 -0.066 0.000 2.341 11 Y HA 0.542 5.098 4.550 0.010 0.000 0.338 11 Y C -0.027 175.777 175.900 -0.161 0.000 0.965 11 Y CA -0.880 57.156 58.100 -0.106 0.000 1.108 11 Y CB 2.118 40.515 38.460 -0.105 0.000 1.180 11 Y HN 0.392 nan 8.280 nan 0.000 0.458 12 V N 5.817 125.713 119.914 -0.029 0.000 2.370 12 V HA 0.351 4.475 4.120 0.006 0.000 0.283 12 V C -0.309 175.622 176.094 -0.272 0.000 1.023 12 V CA -0.720 61.483 62.300 -0.161 0.000 0.857 12 V CB 1.012 32.763 31.823 -0.120 0.000 0.985 12 V HN 0.478 nan 8.190 nan 0.000 0.443 13 I N 4.112 124.366 120.570 -0.526 0.000 2.321 13 I HA 0.410 4.583 4.170 0.006 0.000 0.291 13 I C -0.102 175.728 176.117 -0.477 0.000 0.998 13 I CA -0.288 60.638 61.300 -0.623 0.000 1.227 13 I CB 1.401 38.759 38.000 -1.069 0.000 1.368 13 I HN 0.550 nan 8.210 nan 0.000 0.466 14 D N 4.767 124.982 120.400 -0.309 0.000 2.414 14 D HA 0.165 4.809 4.640 0.006 0.000 0.232 14 D C 1.134 177.410 176.300 -0.041 0.000 1.070 14 D CA -0.222 53.689 54.000 -0.149 0.000 0.839 14 D CB 1.668 42.398 40.800 -0.116 0.000 1.079 14 D HN 0.664 nan 8.370 nan 0.000 0.521 15 T N 1.264 115.869 114.554 0.084 0.000 3.085 15 T HA -0.088 4.265 4.350 0.006 0.000 0.263 15 T C 1.078 175.915 174.700 0.229 0.000 1.127 15 T CA 0.280 62.522 62.100 0.237 0.000 1.103 15 T CB -0.176 68.787 68.868 0.158 0.000 0.921 15 T HN 0.503 nan 8.240 nan 0.000 0.510 16 N N 0.828 119.613 118.700 0.141 0.000 2.747 16 N HA -0.162 4.582 4.740 0.006 0.000 0.249 16 N C -0.084 175.428 175.510 0.004 0.000 1.107 16 N CA 0.618 53.709 53.050 0.069 0.000 0.707 16 N CB -1.602 36.935 38.487 0.083 0.000 1.054 16 N HN 0.951 nan 8.380 nan 0.000 0.555 17 A N -0.149 122.685 122.820 0.024 0.000 2.371 17 A HA 0.480 4.804 4.320 0.006 0.000 0.257 17 A C -0.621 176.986 177.584 0.039 0.000 1.089 17 A CA -0.604 51.445 52.037 0.019 0.000 0.794 17 A CB 0.276 19.305 19.000 0.047 0.000 1.029 17 A HN 0.217 nan 8.150 nan 0.000 0.488 18 P HA -0.145 nan 4.420 nan 0.000 0.216 18 P C 0.673 178.028 177.300 0.092 0.000 1.157 18 P CA 1.418 64.550 63.100 0.054 0.000 0.880 18 P CB 0.126 31.858 31.700 0.054 0.000 0.791 19 N N -0.889 117.886 118.700 0.126 0.000 2.314 19 N HA 0.018 4.762 4.740 0.006 0.000 0.200 19 N C -0.218 175.377 175.510 0.141 0.000 1.135 19 N CA 0.162 53.322 53.050 0.184 0.000 0.835 19 N CB -0.317 38.249 38.487 0.131 0.000 0.989 19 N HN 0.240 nan 8.380 nan 0.000 0.478 20 Q N 0.202 120.061 119.800 0.098 0.000 3.097 20 Q HA -0.213 4.131 4.340 0.006 0.000 0.068 20 Q C -1.863 174.203 176.000 0.109 0.000 1.636 20 Q CA 0.224 56.065 55.803 0.062 0.000 0.314 20 Q CB -0.478 28.262 28.738 0.005 0.000 0.590 20 Q HN 0.242 nan 8.270 nan 0.000 0.321 21 L N 4.814 126.090 121.223 0.088 0.000 2.541 21 L HA 0.609 4.953 4.340 0.006 0.000 0.266 21 L C -1.657 175.245 176.870 0.054 0.000 0.966 21 L CA 0.016 54.895 54.840 0.065 0.000 0.871 21 L CB 1.643 43.720 42.059 0.029 0.000 1.232 21 L HN 0.519 nan 8.230 nan 0.000 0.408 22 K N 5.025 125.448 120.400 0.039 0.000 2.426 22 K HA 0.812 5.135 4.320 0.006 0.000 0.251 22 K C -1.524 175.134 176.600 0.097 0.000 0.941 22 K CA -0.612 55.681 56.287 0.010 0.000 0.808 22 K CB 2.582 35.054 32.500 -0.045 0.000 1.265 22 K HN 0.431 nan 8.250 nan 0.000 0.432 23 F N -2.312 117.584 119.950 -0.089 0.000 2.631 23 F HA 0.525 5.055 4.527 0.005 0.000 0.308 23 F C -0.956 174.825 175.800 -0.030 0.000 1.097 23 F CA -0.939 57.017 58.000 -0.074 0.000 0.952 23 F CB 1.535 40.481 39.000 -0.091 0.000 1.307 23 F HN 0.204 nan 8.300 nan 0.000 0.450 24 T N 2.331 116.947 114.554 0.102 0.000 2.771 24 T HA 0.626 4.979 4.350 0.006 0.000 0.281 24 T C -0.866 173.909 174.700 0.125 0.000 0.982 24 T CA -0.593 61.523 62.100 0.026 0.000 0.978 24 T CB 1.519 70.394 68.868 0.012 0.000 0.930 24 T HN 0.573 nan 8.240 nan 0.000 0.447 25 V N 3.074 123.047 119.914 0.099 0.000 2.384 25 V HA 0.422 4.546 4.120 0.006 0.000 0.287 25 V C 0.568 176.707 176.094 0.076 0.000 1.020 25 V CA -0.863 61.530 62.300 0.155 0.000 0.850 25 V CB 1.720 33.675 31.823 0.220 0.000 0.987 25 V HN 0.973 nan 8.190 nan 0.000 0.436 26 S N 4.616 120.353 115.700 0.062 0.000 2.516 26 S HA 0.153 4.627 4.470 0.006 0.000 0.282 26 S C 1.210 175.806 174.600 -0.006 0.000 1.286 26 S CA -0.183 58.022 58.200 0.008 0.000 1.066 26 S CB 0.226 63.441 63.200 0.025 0.000 0.884 26 S HN 0.696 nan 8.310 nan 0.000 0.491 27 R N 2.436 122.880 120.500 -0.093 0.000 2.307 27 R HA -0.001 4.343 4.340 0.006 0.000 0.199 27 R C 2.029 178.303 176.300 -0.043 0.000 1.000 27 R CA 1.032 57.065 56.100 -0.112 0.000 1.023 27 R CB -0.069 30.064 30.300 -0.279 0.000 0.908 27 R HN 0.810 nan 8.270 nan 0.000 0.473 28 S N -0.773 114.911 115.700 -0.028 0.000 2.460 28 S HA -0.036 4.438 4.470 0.006 0.000 0.226 28 S C 1.869 176.476 174.600 0.011 0.000 1.057 28 S CA 0.594 58.787 58.200 -0.010 0.000 0.948 28 S CB 0.277 63.468 63.200 -0.016 0.000 0.822 28 S HN 0.232 nan 8.310 nan 0.000 0.512 29 S N -0.946 114.768 115.700 0.024 0.000 2.520 29 S HA 0.239 4.713 4.470 0.006 0.000 0.219 29 S C 1.088 175.728 174.600 0.066 0.000 1.028 29 S CA 0.437 58.660 58.200 0.039 0.000 0.921 29 S CB -0.260 62.968 63.200 0.045 0.000 0.844 29 S HN 1.089 nan 8.310 nan 0.000 0.495 30 c N 1.620 120.269 118.600 0.082 0.000 4.593 30 c HA -0.152 4.422 4.570 0.006 0.000 0.263 30 c C -0.161 174.024 174.090 0.159 0.000 1.378 30 c CA 0.537 56.940 56.329 0.122 0.000 1.666 30 c CB -2.717 39.864 42.510 0.118 0.000 1.603 30 c HN 0.705 nan 8.230 nan 0.000 0.704 31 D N 0.333 120.820 120.400 0.145 0.000 2.423 31 D HA 0.399 5.043 4.640 0.006 0.000 0.238 31 D C 0.424 176.812 176.300 0.146 0.000 1.142 31 D CA 0.455 54.555 54.000 0.168 0.000 0.884 31 D CB 0.450 41.336 40.800 0.145 0.000 1.199 31 D HN 0.568 nan 8.370 nan 0.000 0.438 32 I N 1.506 122.162 120.570 0.143 0.000 2.337 32 I HA 0.030 4.203 4.170 0.006 0.000 0.291 32 I C 1.524 177.687 176.117 0.077 0.000 1.046 32 I CA 0.004 61.402 61.300 0.163 0.000 1.324 32 I CB 0.979 39.089 38.000 0.183 0.000 1.409 32 I HN 0.425 nan 8.210 nan 0.000 0.494 33 T N 0.241 114.840 114.554 0.075 0.000 3.023 33 T HA 0.147 4.501 4.350 0.006 0.000 0.253 33 T C 0.476 175.186 174.700 0.017 0.000 1.038 33 T CA -0.275 61.839 62.100 0.024 0.000 0.962 33 T CB 0.337 69.212 68.868 0.012 0.000 1.018 33 T HN 0.461 nan 8.240 nan 0.000 0.521 34 S N -0.014 115.716 115.700 0.050 0.000 2.535 34 S HA 0.684 5.158 4.470 0.006 0.000 0.272 34 S C -1.981 172.664 174.600 0.076 0.000 1.149 34 S CA -0.891 57.333 58.200 0.040 0.000 0.888 34 S CB 1.125 64.335 63.200 0.018 0.000 1.110 34 S HN 0.373 nan 8.310 nan 0.000 0.463 35 I N 4.777 125.375 120.570 0.048 0.000 2.500 35 I HA 0.447 4.621 4.170 0.006 0.000 0.286 35 I C -1.116 175.002 176.117 0.002 0.000 1.063 35 I CA -0.658 60.654 61.300 0.020 0.000 1.062 35 I CB 1.801 39.782 38.000 -0.031 0.000 1.223 35 I HN 0.516 nan 8.210 nan 0.000 0.435 36 I N 5.830 126.402 120.570 0.002 0.000 2.355 36 I HA 0.330 4.503 4.170 0.006 0.000 0.288 36 I C -0.263 175.890 176.117 0.060 0.000 0.999 36 I CA -0.281 61.031 61.300 0.020 0.000 1.163 36 I CB 1.082 39.084 38.000 0.003 0.000 1.316 36 I HN 0.586 nan 8.210 nan 0.000 0.454 37 H N 7.025 126.106 119.070 0.018 0.000 2.609 37 H HA 0.111 4.671 4.556 0.006 0.000 0.344 37 H C -0.666 174.847 175.328 0.309 0.000 1.040 37 H CA -0.523 55.601 56.048 0.127 0.000 1.216 37 H CB 1.245 31.119 29.762 0.188 0.000 1.529 37 H HN 0.577 nan 8.280 nan 0.000 0.519 38 Y N 3.849 123.893 120.300 -0.426 0.000 3.108 38 Y HA -0.320 4.234 4.550 0.006 0.000 0.208 38 Y C 1.236 177.106 175.900 -0.049 0.000 1.245 38 Y CA 1.872 59.817 58.100 -0.259 0.000 1.171 38 Y CB -1.267 36.990 38.460 -0.339 0.000 1.331 38 Y HN 1.124 nan 8.280 nan 0.000 0.534 39 G N 0.442 109.181 108.800 -0.103 0.000 2.168 39 G HA2 -0.275 3.689 3.960 0.006 0.000 0.263 39 G HA3 -0.275 3.689 3.960 0.006 0.000 0.263 39 G C 0.183 175.079 174.900 -0.007 0.000 0.977 39 G CA 0.571 45.615 45.100 -0.093 0.000 0.659 39 G HN 0.901 nan 8.290 nan 0.000 0.533 40 T N -0.015 114.573 114.554 0.057 0.000 2.841 40 T HA 0.526 4.880 4.350 0.006 0.000 0.283 40 T C -0.350 174.354 174.700 0.007 0.000 1.000 40 T CA -0.452 61.677 62.100 0.049 0.000 0.977 40 T CB 2.234 71.162 68.868 0.099 0.000 0.979 40 T HN 0.337 nan 8.240 nan 0.000 0.446 41 E N 2.331 122.533 120.200 0.003 0.000 2.290 41 E HA 0.214 4.568 4.350 0.006 0.000 0.277 41 E C 0.075 176.674 176.600 -0.002 0.000 1.035 41 E CA -0.086 56.316 56.400 0.004 0.000 0.873 41 E CB 0.221 29.926 29.700 0.008 0.000 1.029 41 E HN 0.571 nan 8.360 nan 0.000 0.419 42 L N 2.723 123.954 121.223 0.013 0.000 2.609 42 L HA 0.209 4.553 4.340 0.006 0.000 0.230 42 L C 0.622 177.539 176.870 0.078 0.000 1.087 42 L CA -0.226 54.636 54.840 0.037 0.000 0.874 42 L CB 0.114 42.222 42.059 0.082 0.000 1.114 42 L HN 0.476 nan 8.230 nan 0.000 0.488 43 Q N 0.755 120.594 119.800 0.065 0.000 2.286 43 Q HA 0.036 4.380 4.340 0.006 0.000 0.257 43 Q C -0.604 175.443 176.000 0.079 0.000 0.941 43 Q CA -0.281 55.560 55.803 0.064 0.000 0.912 43 Q CB 0.520 29.280 28.738 0.036 0.000 1.192 43 Q HN 0.110 nan 8.270 nan 0.000 0.410 44 Y N 2.913 123.173 120.300 -0.067 0.000 2.717 44 Y HA 0.007 4.561 4.550 0.006 0.000 0.330 44 Y C 1.103 176.962 175.900 -0.067 0.000 1.217 44 Y CA 0.984 59.044 58.100 -0.068 0.000 1.506 44 Y CB 0.746 39.094 38.460 -0.187 0.000 1.268 44 Y HN 0.855 nan 8.280 nan 0.000 0.561 45 S N 1.137 116.572 115.700 -0.442 0.000 2.461 45 S HA -0.078 4.395 4.470 0.006 0.000 0.228 45 S C 1.458 175.783 174.600 -0.457 0.000 1.005 45 S CA 0.990 58.970 58.200 -0.366 0.000 0.942 45 S CB -0.223 62.839 63.200 -0.229 0.000 0.776 45 S HN 0.587 nan 8.310 nan 0.000 0.514 46 S N 0.416 115.596 115.700 -0.867 0.000 2.524 46 S HA 0.301 4.775 4.470 0.006 0.000 0.216 46 S C 0.350 174.814 174.600 -0.227 0.000 0.987 46 S CA -0.273 57.625 58.200 -0.502 0.000 0.909 46 S CB 0.090 63.012 63.200 -0.463 0.000 0.781 46 S HN 0.702 nan 8.310 nan 0.000 0.521 47 Q N -0.391 119.296 119.800 -0.188 0.000 2.386 47 Q HA 0.512 4.856 4.340 0.006 0.000 0.274 47 Q C -0.639 175.309 176.000 -0.088 0.000 1.011 47 Q CA -0.566 55.236 55.803 -0.001 0.000 0.867 47 Q CB 1.604 30.426 28.738 0.139 0.000 1.409 47 Q HN 0.324 nan 8.270 nan 0.000 0.395 48 G N 0.854 109.581 108.800 -0.122 0.000 2.580 48 G HA2 0.418 4.382 3.960 0.006 0.000 0.278 48 G HA3 0.418 4.382 3.960 0.006 0.000 0.278 48 G C -0.702 173.774 174.900 -0.706 0.000 1.212 48 G CA -0.363 44.582 45.100 -0.258 0.000 0.939 48 G HN 0.466 nan 8.290 nan 0.000 0.513 49 S N 0.272 115.692 115.700 -0.468 0.000 2.480 49 S HA 0.603 5.077 4.470 0.006 0.000 0.286 49 S C -0.264 174.089 174.600 -0.412 0.000 1.180 49 S CA -0.497 57.390 58.200 -0.522 0.000 1.075 49 S CB 0.388 63.497 63.200 -0.152 0.000 0.996 49 S HN 0.831 nan 8.310 nan 0.000 0.487 50 H N -0.128 118.665 119.070 -0.463 0.000 2.876 50 H HA 0.345 4.905 4.556 0.006 0.000 0.284 50 H C -1.377 173.735 175.328 -0.360 0.000 1.445 50 H CA -1.274 54.631 56.048 -0.237 0.000 1.141 50 H CB 0.151 29.867 29.762 -0.077 0.000 1.816 50 H HN 0.289 nan 8.280 nan 0.000 0.511 51 I N 1.968 122.644 120.570 0.177 0.000 2.588 51 I HA 0.098 4.272 4.170 0.006 0.000 0.283 51 I C 1.695 177.779 176.117 -0.055 0.000 1.119 51 I CA 2.104 63.468 61.300 0.106 0.000 1.419 51 I CB 0.213 38.290 38.000 0.129 0.000 1.394 51 I HN 1.086 nan 8.210 nan 0.000 0.562 52 G N 6.100 114.858 108.800 -0.069 0.000 2.596 52 G HA2 -0.300 3.663 3.960 0.006 0.000 0.304 52 G HA3 -0.300 3.663 3.960 0.006 0.000 0.304 52 G C 0.504 175.340 174.900 -0.107 0.000 1.189 52 G CA 0.471 45.514 45.100 -0.095 0.000 0.986 52 G HN 0.544 nan 8.290 nan 0.000 0.548 53 S N 1.699 117.266 115.700 -0.223 0.000 2.664 53 S HA 0.575 5.048 4.470 0.006 0.000 0.245 53 S C 0.544 174.690 174.600 -0.757 0.000 1.019 53 S CA 1.241 59.275 58.200 -0.277 0.000 0.996 53 S CB 0.334 63.494 63.200 -0.067 0.000 0.878 53 S HN 2.408 nan 8.310 nan 0.000 0.493 54 G N 0.677 108.834 108.800 -1.072 0.000 2.697 54 G HA2 -0.084 3.880 3.960 0.006 0.000 0.684 54 G HA3 -0.084 3.880 3.960 0.006 0.000 0.684 54 G C -0.079 174.655 174.900 -0.276 0.000 1.274 54 G CA -1.004 43.620 45.100 -0.794 0.000 0.806 54 G HN 0.215 nan 8.290 nan 0.000 0.644 55 L N 1.755 122.904 121.223 -0.123 0.000 2.395 55 L HA 0.251 4.594 4.340 0.006 0.000 0.218 55 L C 2.658 179.504 176.870 -0.039 0.000 1.130 55 L CA 1.620 56.429 54.840 -0.051 0.000 0.826 55 L CB -0.610 41.452 42.059 0.004 0.000 0.941 55 L HN 1.916 nan 8.230 nan 0.000 0.451 56 G N -0.276 108.501 108.800 -0.040 0.000 5.155 56 G HA2 -0.350 3.614 3.960 0.006 0.000 0.239 56 G HA3 -0.350 3.614 3.960 0.006 0.000 0.239 56 G C 0.426 175.325 174.900 -0.002 0.000 1.409 56 G CA 0.291 45.379 45.100 -0.020 0.000 0.927 56 G HN 0.371 nan 8.290 nan 0.000 0.710 57 S N 0.251 115.951 115.700 0.001 0.000 2.571 57 S HA 0.861 5.335 4.470 0.006 0.000 0.284 57 S C -0.305 174.303 174.600 0.012 0.000 1.128 57 S CA 0.822 59.027 58.200 0.007 0.000 0.970 57 S CB 1.364 64.566 63.200 0.005 0.000 1.039 57 S HN 2.146 nan 8.310 nan 0.000 0.485 58 A N 2.847 125.678 122.820 0.019 0.000 2.587 58 A HA 0.774 5.098 4.320 0.006 0.000 0.293 58 A C -0.647 176.954 177.584 0.028 0.000 1.087 58 A CA -0.725 51.327 52.037 0.024 0.000 0.692 58 A CB 1.539 20.558 19.000 0.033 0.000 1.291 58 A HN 0.629 nan 8.150 nan 0.000 0.407 59 T N 1.617 116.189 114.554 0.029 0.000 2.727 59 T HA 0.502 4.855 4.350 0.006 0.000 0.298 59 T C -0.331 174.401 174.700 0.053 0.000 0.942 59 T CA -0.071 62.050 62.100 0.036 0.000 0.997 59 T CB 0.312 69.198 68.868 0.030 0.000 0.917 59 T HN 0.529 nan 8.240 nan 0.000 0.487 60 V N 4.654 124.620 119.914 0.086 0.000 2.435 60 V HA 0.727 4.850 4.120 0.006 0.000 0.290 60 V C 0.490 176.715 176.094 0.218 0.000 1.030 60 V CA -0.862 61.526 62.300 0.146 0.000 0.881 60 V CB 1.651 33.587 31.823 0.188 0.000 0.983 60 V HN 1.055 nan 8.190 nan 0.000 0.445 61 T N 1.081 115.715 114.554 0.133 0.000 2.906 61 T HA 0.914 5.268 4.350 0.006 0.000 0.295 61 T C -0.643 173.945 174.700 -0.187 0.000 1.075 61 T CA -0.679 61.438 62.100 0.029 0.000 1.005 61 T CB 2.231 71.104 68.868 0.009 0.000 1.136 61 T HN 1.221 nan 8.240 nan 0.000 0.498 62 A N 1.029 123.577 122.820 -0.453 0.000 2.427 62 A HA 0.843 5.167 4.320 0.006 0.000 0.298 62 A C -0.346 177.027 177.584 -0.352 0.000 1.036 62 A CA -0.753 50.969 52.037 -0.526 0.000 0.701 62 A CB 1.902 20.253 19.000 -1.083 0.000 1.250 62 A HN 1.147 nan 8.150 nan 0.000 0.412 63 T N 0.592 115.015 114.554 -0.220 0.000 2.894 63 T HA 0.523 4.877 4.350 0.006 0.000 0.309 63 T C -1.286 173.344 174.700 -0.116 0.000 1.208 63 T CA -0.325 61.683 62.100 -0.153 0.000 1.016 63 T CB 1.638 70.450 68.868 -0.093 0.000 1.192 63 T HN 0.864 nan 8.240 nan 0.000 0.491 64 Q N 1.780 121.522 119.800 -0.097 0.000 2.257 64 Q HA 0.642 4.986 4.340 0.006 0.000 0.255 64 Q C -1.152 174.857 176.000 0.015 0.000 0.920 64 Q CA -0.434 55.340 55.803 -0.048 0.000 0.927 64 Q CB 1.279 29.972 28.738 -0.074 0.000 1.229 64 Q HN 0.518 nan 8.270 nan 0.000 0.433 65 S N 3.135 118.884 115.700 0.081 0.000 2.539 65 S HA 0.570 5.044 4.470 0.006 0.000 0.235 65 S C 0.132 174.831 174.600 0.166 0.000 1.326 65 S CA 0.388 58.643 58.200 0.092 0.000 1.183 65 S CB 0.208 63.449 63.200 0.067 0.000 1.073 65 S HN 1.087 nan 8.310 nan 0.000 0.480 66 G N 4.130 112.999 108.800 0.115 0.000 2.591 66 G HA2 -0.269 3.695 3.960 0.006 0.000 0.298 66 G HA3 -0.269 3.695 3.960 0.006 0.000 0.298 66 G C 0.119 175.060 174.900 0.069 0.000 1.195 66 G CA 0.529 45.685 45.100 0.094 0.000 0.989 66 G HN 0.600 nan 8.290 nan 0.000 0.551 67 D N 0.959 121.299 120.400 -0.099 0.000 2.325 67 D HA 0.333 4.977 4.640 0.006 0.000 0.234 67 D C -0.089 175.847 176.300 -0.606 0.000 1.122 67 D CA 0.605 54.336 54.000 -0.449 0.000 0.850 67 D CB -0.037 40.417 40.800 -0.576 0.000 0.921 67 D HN 0.311 nan 8.370 nan 0.000 0.513 68 Y N -0.466 119.926 120.300 0.152 0.000 2.536 68 Y HA 0.518 5.066 4.550 -0.003 0.000 0.347 68 Y C 0.196 176.208 175.900 0.188 0.000 1.000 68 Y CA -0.938 57.256 58.100 0.157 0.000 1.051 68 Y CB 1.941 40.364 38.460 -0.061 0.000 1.259 68 Y HN -0.300 nan 8.280 nan 0.000 0.468 69 I N 2.490 123.224 120.570 0.273 0.000 2.498 69 I HA 0.385 4.559 4.170 0.006 0.000 0.290 69 I C -0.882 175.261 176.117 0.043 0.000 1.032 69 I CA -0.898 60.422 61.300 0.033 0.000 1.073 69 I CB 2.086 39.974 38.000 -0.187 0.000 1.251 69 I HN 0.457 nan 8.210 nan 0.000 0.426 70 K N 6.149 126.541 120.400 -0.013 0.000 2.376 70 K HA 0.689 5.013 4.320 0.006 0.000 0.257 70 K C -1.773 174.823 176.600 -0.006 0.000 0.939 70 K CA -0.506 55.782 56.287 0.001 0.000 0.809 70 K CB 1.988 34.470 32.500 -0.030 0.000 1.121 70 K HN 0.389 nan 8.250 nan 0.000 0.425 71 V N 3.420 123.368 119.914 0.057 0.000 2.417 71 V HA 0.366 4.490 4.120 0.006 0.000 0.291 71 V C -0.528 175.626 176.094 0.101 0.000 1.024 71 V CA -0.592 61.733 62.300 0.041 0.000 0.861 71 V CB 1.761 33.638 31.823 0.089 0.000 0.985 71 V HN 0.869 nan 8.190 nan 0.000 0.436 72 T N 3.706 118.291 114.554 0.052 0.000 2.807 72 T HA 0.440 4.793 4.350 0.006 0.000 0.279 72 T C -0.617 174.061 174.700 -0.035 0.000 0.993 72 T CA -0.308 61.779 62.100 -0.022 0.000 0.970 72 T CB 1.091 69.969 68.868 0.016 0.000 0.950 72 T HN 0.679 nan 8.240 nan 0.000 0.441 73 c N 3.618 122.158 118.600 -0.100 0.000 2.344 73 c HA 0.623 5.197 4.570 0.006 0.000 0.326 73 c C 0.145 174.201 174.090 -0.058 0.000 1.201 73 c CA -0.914 55.398 56.329 -0.027 0.000 1.410 73 c CB 0.002 42.528 42.510 0.026 0.000 2.070 73 c HN 0.706 nan 8.230 nan 0.000 0.445 74 V N 4.162 124.062 119.914 -0.024 0.000 2.427 74 V HA 0.753 4.877 4.120 0.006 0.000 0.286 74 V C 0.563 176.664 176.094 0.013 0.000 1.034 74 V CA 0.049 62.343 62.300 -0.010 0.000 0.893 74 V CB 1.832 33.657 31.823 0.004 0.000 0.982 74 V HN 1.001 nan 8.190 nan 0.000 0.452 75 T N -0.628 113.938 114.554 0.020 0.000 2.858 75 T HA 0.362 4.716 4.350 0.006 0.000 0.285 75 T C 0.544 175.263 174.700 0.031 0.000 1.052 75 T CA -0.660 61.453 62.100 0.022 0.000 1.009 75 T CB 1.737 70.614 68.868 0.015 0.000 1.241 75 T HN 0.411 nan 8.240 nan 0.000 0.542 76 D N 1.219 121.634 120.400 0.026 0.000 2.116 76 D HA -0.081 4.562 4.640 0.006 0.000 0.193 76 D C 1.861 178.184 176.300 0.039 0.000 0.998 76 D CA 2.428 56.446 54.000 0.031 0.000 0.836 76 D CB -0.312 40.501 40.800 0.022 0.000 0.951 76 D HN 0.862 nan 8.370 nan 0.000 0.449 77 T N -2.671 111.900 114.554 0.028 0.000 3.091 77 T HA 0.378 4.732 4.350 0.006 0.000 0.277 77 T C 0.358 175.066 174.700 0.014 0.000 0.996 77 T CA -0.512 61.601 62.100 0.021 0.000 0.897 77 T CB 0.166 69.034 68.868 0.001 0.000 1.109 77 T HN 0.030 nan 8.240 nan 0.000 0.534 78 L N 0.963 122.207 121.223 0.035 0.000 2.464 78 L HA 0.695 5.039 4.340 0.006 0.000 0.266 78 L C -1.708 175.203 176.870 0.068 0.000 0.965 78 L CA -0.317 54.550 54.840 0.044 0.000 0.833 78 L CB 2.355 44.420 42.059 0.010 0.000 1.296 78 L HN 0.007 nan 8.230 nan 0.000 0.405 79 T N 2.924 117.547 114.554 0.114 0.000 2.792 79 T HA 0.403 4.757 4.350 0.006 0.000 0.280 79 T C -0.937 173.708 174.700 -0.092 0.000 0.990 79 T CA -0.280 61.804 62.100 -0.027 0.000 0.960 79 T CB 1.552 70.378 68.868 -0.069 0.000 0.939 79 T HN 0.550 nan 8.240 nan 0.000 0.439 80 Q N 2.606 122.319 119.800 -0.145 0.000 2.271 80 Q HA 0.509 4.852 4.340 0.006 0.000 0.258 80 Q C -1.901 173.992 176.000 -0.178 0.000 0.936 80 Q CA -0.439 55.345 55.803 -0.032 0.000 0.909 80 Q CB 0.660 29.455 28.738 0.095 0.000 1.253 80 Q HN 0.624 nan 8.270 nan 0.000 0.440 81 Y N 2.831 123.229 120.300 0.163 0.000 2.393 81 Y HA 0.583 5.138 4.550 0.008 0.000 0.341 81 Y C -0.364 175.593 175.900 0.096 0.000 0.988 81 Y CA -0.730 57.445 58.100 0.125 0.000 1.078 81 Y CB 1.881 40.431 38.460 0.150 0.000 1.203 81 Y HN 0.523 nan 8.280 nan 0.000 0.453 82 M N 3.642 123.393 119.600 0.252 0.000 2.259 82 M HA 0.653 5.137 4.480 0.006 0.000 0.304 82 M C -1.549 174.869 176.300 0.196 0.000 1.019 82 M CA -0.754 54.661 55.300 0.192 0.000 0.922 82 M CB 2.012 34.742 32.600 0.217 0.000 1.600 82 M HN 0.313 nan 8.290 nan 0.000 0.433 83 V N 3.738 123.777 119.914 0.208 0.000 2.638 83 V HA 0.750 4.873 4.120 0.006 0.000 0.306 83 V C -0.651 175.649 176.094 0.343 0.000 1.052 83 V CA -0.855 61.550 62.300 0.177 0.000 0.885 83 V CB 2.144 33.917 31.823 -0.082 0.000 0.999 83 V HN 0.698 nan 8.190 nan 0.000 0.424 84 V N 0.649 120.753 119.914 0.317 0.000 2.914 84 V HA 0.665 4.789 4.120 0.006 0.000 0.314 84 V C -0.682 175.609 176.094 0.329 0.000 1.084 84 V CA -0.604 61.912 62.300 0.360 0.000 0.963 84 V CB 2.011 34.038 31.823 0.340 0.000 1.025 84 V HN 1.008 nan 8.190 nan 0.000 0.432 85 H N 3.103 122.218 119.070 0.075 0.000 2.505 85 H HA 0.389 4.947 4.556 0.003 0.000 0.338 85 H C -0.286 174.821 175.328 -0.369 0.000 1.057 85 H CA -0.752 55.110 56.048 -0.310 0.000 1.202 85 H CB 1.674 31.208 29.762 -0.379 0.000 1.466 85 H HN 0.931 nan 8.280 nan 0.000 0.499 86 N N 2.861 120.761 118.700 -1.334 0.000 2.315 86 N HA -0.083 4.661 4.740 0.006 0.000 0.270 86 N C 1.097 176.048 175.510 -0.931 0.000 1.329 86 N CA 1.968 54.103 53.050 -1.525 0.000 0.860 86 N CB 0.003 37.348 38.487 -1.903 0.000 1.095 86 N HN 1.043 nan 8.380 nan 0.000 0.487 87 G N 2.619 111.139 108.800 -0.467 0.000 2.213 87 G HA2 -0.202 3.762 3.960 0.006 0.000 0.226 87 G HA3 -0.202 3.762 3.960 0.006 0.000 0.226 87 G C -0.670 174.144 174.900 -0.143 0.000 0.992 87 G CA 0.054 44.991 45.100 -0.272 0.000 0.632 87 G HN 0.640 nan 8.290 nan 0.000 0.511 88 D N 1.478 121.802 120.400 -0.127 0.000 2.278 88 D HA 0.489 5.133 4.640 0.006 0.000 0.245 88 D C -2.231 174.021 176.300 -0.080 0.000 1.052 88 D CA -1.588 52.386 54.000 -0.044 0.000 0.834 88 D CB 2.197 43.041 40.800 0.074 0.000 1.194 88 D HN 0.089 nan 8.370 nan 0.000 0.481 89 P HA 0.239 nan 4.420 nan 0.000 0.218 89 P C -0.471 176.660 177.300 -0.281 0.000 1.793 89 P CA 0.024 63.033 63.100 -0.151 0.000 0.941 89 P CB -0.234 31.422 31.700 -0.074 0.000 1.919 90 I N 1.131 121.572 120.570 -0.214 0.000 2.569 90 I HA 0.405 4.579 4.170 0.006 0.000 0.290 90 I C 0.270 176.264 176.117 -0.206 0.000 1.088 90 I CA -1.164 59.970 61.300 -0.276 0.000 1.047 90 I CB 2.782 40.492 38.000 -0.484 0.000 1.237 90 I HN -0.141 nan 8.210 nan 0.000 0.421 91 I N 5.321 125.785 120.570 -0.175 0.000 2.307 91 I HA 0.264 4.438 4.170 0.006 0.000 0.287 91 I C -0.025 175.974 176.117 -0.197 0.000 1.054 91 I CA -0.475 60.705 61.300 -0.200 0.000 1.218 91 I CB 0.103 37.879 38.000 -0.374 0.000 1.398 91 I HN 0.473 nan 8.210 nan 0.000 0.475 92 H N 7.202 126.319 119.070 0.079 0.000 2.562 92 H HA 0.570 5.131 4.556 0.008 0.000 0.352 92 H C -0.243 175.098 175.328 0.022 0.000 1.125 92 H CA -0.012 56.106 56.048 0.117 0.000 1.379 92 H CB 1.720 31.754 29.762 0.453 0.000 1.464 92 H HN 0.458 nan 8.280 nan 0.000 0.563 93 M N 0.645 120.178 119.600 -0.112 0.000 2.618 93 M HA 0.617 5.100 4.480 0.006 0.000 0.281 93 M C -1.041 175.102 176.300 -0.263 0.000 1.267 93 M CA -0.844 54.257 55.300 -0.332 0.000 0.845 93 M CB 3.069 35.037 32.600 -1.054 0.000 1.732 93 M HN 0.661 nan 8.290 nan 0.000 0.461 94 A N 0.532 123.431 122.820 0.132 0.000 2.589 94 A HA 0.837 5.161 4.320 0.006 0.000 0.296 94 A C -1.343 176.577 177.584 0.560 0.000 1.062 94 A CA -0.609 51.671 52.037 0.406 0.000 0.686 94 A CB 1.790 21.016 19.000 0.377 0.000 1.282 94 A HN 0.657 nan 8.150 nan 0.000 0.404 95 T N 1.716 116.623 114.554 0.588 0.000 2.864 95 T HA 0.447 4.801 4.350 0.006 0.000 0.299 95 T C -1.290 173.678 174.700 0.447 0.000 1.011 95 T CA -0.000 62.375 62.100 0.459 0.000 0.975 95 T CB 0.452 69.535 68.868 0.358 0.000 0.962 95 T HN 0.522 nan 8.240 nan 0.000 0.448 96 Y N 5.648 126.126 120.300 0.295 0.000 2.341 96 Y HA 0.661 5.217 4.550 0.009 0.000 0.340 96 Y C -0.239 175.760 175.900 0.166 0.000 0.997 96 Y CA -1.109 57.151 58.100 0.267 0.000 1.149 96 Y CB 0.367 39.016 38.460 0.314 0.000 1.171 96 Y HN 0.656 nan 8.280 nan 0.000 0.494 97 I N 2.477 122.844 120.570 -0.339 0.000 2.569 97 I HA 0.521 4.695 4.170 0.006 0.000 0.296 97 I C 0.196 176.053 176.117 -0.433 0.000 1.028 97 I CA -0.655 60.470 61.300 -0.292 0.000 1.082 97 I CB 2.544 40.446 38.000 -0.162 0.000 1.264 97 I HN 0.636 nan 8.210 nan 0.000 0.429 98 T N 0.937 115.346 114.554 -0.242 0.000 3.023 98 T HA 0.682 5.036 4.350 0.006 0.000 0.253 98 T C 0.443 175.107 174.700 -0.061 0.000 1.038 98 T CA 0.250 62.261 62.100 -0.149 0.000 0.962 98 T CB 0.234 69.077 68.868 -0.043 0.000 1.018 98 T HN 0.978 nan 8.240 nan 0.000 0.521 99 A N 0.784 123.571 122.820 -0.055 0.000 2.594 99 A HA 0.686 5.010 4.320 0.006 0.000 0.295 99 A C -1.101 176.461 177.584 -0.036 0.000 1.071 99 A CA -0.878 51.147 52.037 -0.020 0.000 0.685 99 A CB 1.476 20.474 19.000 -0.004 0.000 1.285 99 A HN 0.182 nan 8.150 nan 0.000 0.405 100 E N 1.345 121.541 120.200 -0.007 0.000 2.373 100 E HA 0.482 4.836 4.350 0.006 0.000 0.267 100 E C -2.304 174.269 176.600 -0.045 0.000 1.032 100 E CA -0.966 55.407 56.400 -0.044 0.000 0.889 100 E CB 0.289 30.025 29.700 0.061 0.000 0.984 100 E HN 0.398 nan 8.360 nan 0.000 0.425 101 P HA -0.030 nan 4.420 nan 0.000 0.268 101 P C 0.260 177.547 177.300 -0.022 0.000 1.208 101 P CA 0.190 63.254 63.100 -0.059 0.000 0.777 101 P CB 0.709 32.356 31.700 -0.088 0.000 0.875 102 S N 1.511 117.205 115.700 -0.011 0.000 2.402 102 S HA -0.230 4.243 4.470 0.006 0.000 0.233 102 S C 1.746 176.356 174.600 0.018 0.000 1.030 102 S CA 1.224 59.428 58.200 0.007 0.000 1.003 102 S CB -1.120 62.083 63.200 0.005 0.000 0.813 102 S HN 0.422 nan 8.310 nan 0.000 0.477 103 I N 2.450 123.026 120.570 0.010 0.000 2.756 103 I HA 0.166 4.340 4.170 0.006 0.000 0.262 103 I C 1.689 177.833 176.117 0.045 0.000 1.225 103 I CA 0.725 62.041 61.300 0.027 0.000 1.472 103 I CB -0.908 37.104 38.000 0.021 0.000 1.094 103 I HN 0.611 nan 8.210 nan 0.000 0.454 104 G N 0.687 109.513 108.800 0.043 0.000 2.132 104 G HA2 -0.242 3.722 3.960 0.006 0.000 0.234 104 G HA3 -0.242 3.722 3.960 0.006 0.000 0.234 104 G C 0.123 175.074 174.900 0.084 0.000 0.989 104 G CA 0.309 45.475 45.100 0.110 0.000 0.676 104 G HN 0.678 nan 8.290 nan 0.000 0.522 105 E N -1.600 118.565 120.200 -0.059 0.000 2.423 105 E HA 0.723 5.077 4.350 0.006 0.000 0.280 105 E C -1.656 174.807 176.600 -0.229 0.000 1.030 105 E CA -1.408 54.901 56.400 -0.152 0.000 0.812 105 E CB 1.670 31.374 29.700 0.007 0.000 1.313 105 E HN 0.674 nan 8.360 nan 0.000 0.456 106 L N 1.874 122.909 121.223 -0.313 0.000 2.406 106 L HA 0.563 4.907 4.340 0.006 0.000 0.270 106 L C -1.103 175.537 176.870 -0.384 0.000 0.982 106 L CA -0.117 54.510 54.840 -0.355 0.000 0.843 106 L CB 1.241 42.992 42.059 -0.512 0.000 1.225 106 L HN 0.748 nan 8.230 nan 0.000 0.412 107 R N 3.332 123.620 120.500 -0.353 0.000 2.774 107 R HA 0.643 4.987 4.340 0.006 0.000 0.272 107 R C -1.858 174.372 176.300 -0.117 0.000 1.000 107 R CA -0.823 55.020 56.100 -0.429 0.000 0.906 107 R CB 1.591 31.340 30.300 -0.918 0.000 1.227 107 R HN 0.437 nan 8.270 nan 0.000 0.468 108 F N 2.341 122.235 119.950 -0.094 0.000 2.482 108 F HA 0.620 5.152 4.527 0.008 0.000 0.331 108 F C -0.992 174.890 175.800 0.137 0.000 1.115 108 F CA -1.118 56.945 58.000 0.106 0.000 0.955 108 F CB 1.515 40.689 39.000 0.290 0.000 1.136 108 F HN 0.535 nan 8.300 nan 0.000 0.452 109 I N 5.746 125.873 120.570 -0.738 0.000 2.466 109 I HA 0.678 4.852 4.170 0.006 0.000 0.289 109 I C -1.308 174.342 176.117 -0.778 0.000 1.026 109 I CA -0.657 60.297 61.300 -0.576 0.000 1.078 109 I CB 1.393 39.172 38.000 -0.369 0.000 1.249 109 I HN 0.791 nan 8.210 nan 0.000 0.429 110 A N 7.845 130.442 122.820 -0.372 0.000 2.260 110 A HA 0.620 4.944 4.320 0.006 0.000 0.314 110 A C -0.433 177.013 177.584 -0.229 0.000 1.257 110 A CA -0.617 51.316 52.037 -0.172 0.000 0.871 110 A CB 0.375 19.460 19.000 0.142 0.000 1.166 110 A HN 0.781 nan 8.150 nan 0.000 0.522 111 R N 2.987 123.306 120.500 -0.303 0.000 2.233 111 R HA 0.516 4.860 4.340 0.006 0.000 0.334 111 R C -1.020 175.188 176.300 -0.152 0.000 1.037 111 R CA -0.071 55.782 56.100 -0.413 0.000 0.920 111 R CB 0.612 30.377 30.300 -0.892 0.000 1.137 111 R HN 0.659 nan 8.270 nan 0.000 0.492 112 L N 1.145 122.370 121.223 0.004 0.000 2.303 112 L HA 0.376 4.720 4.340 0.006 0.000 0.266 112 L C 0.460 177.410 176.870 0.133 0.000 1.011 112 L CA -1.258 53.633 54.840 0.084 0.000 0.818 112 L CB 1.351 43.463 42.059 0.088 0.000 1.326 112 L HN 0.513 nan 8.230 nan 0.000 0.435 113 N N 0.867 119.648 118.700 0.135 0.000 2.414 113 N HA -0.076 4.667 4.740 0.006 0.000 0.268 113 N C 0.836 176.411 175.510 0.109 0.000 1.286 113 N CA 0.259 53.393 53.050 0.140 0.000 0.896 113 N CB 1.022 39.573 38.487 0.107 0.000 1.093 113 N HN 0.733 nan 8.380 nan 0.000 0.480 114 S N 2.225 117.985 115.700 0.100 0.000 2.527 114 S HA -0.019 4.455 4.470 0.006 0.000 0.222 114 S C 0.886 175.522 174.600 0.061 0.000 0.985 114 S CA 0.255 58.492 58.200 0.061 0.000 0.921 114 S CB 0.324 63.533 63.200 0.015 0.000 0.772 114 S HN 0.504 nan 8.310 nan 0.000 0.529 115 D N 1.905 122.349 120.400 0.074 0.000 2.194 115 D HA 0.114 4.757 4.640 0.006 0.000 0.204 115 D C 1.790 178.142 176.300 0.085 0.000 0.964 115 D CA 0.779 54.821 54.000 0.070 0.000 0.846 115 D CB -0.116 40.727 40.800 0.071 0.000 0.962 115 D HN 0.398 nan 8.370 nan 0.000 0.490 116 L N -0.425 120.857 121.223 0.099 0.000 2.307 116 L HA 0.103 4.447 4.340 0.006 0.000 0.211 116 L C 0.751 177.705 176.870 0.140 0.000 1.099 116 L CA 0.455 55.375 54.840 0.134 0.000 0.816 116 L CB 0.298 42.427 42.059 0.116 0.000 0.952 116 L HN -0.141 nan 8.230 nan 0.000 0.455 117 L N 1.084 122.371 121.223 0.106 0.000 2.556 117 L HA 0.248 4.592 4.340 0.006 0.000 0.243 117 L C -1.728 175.185 176.870 0.071 0.000 1.331 117 L CA -0.858 54.039 54.840 0.096 0.000 0.927 117 L CB 1.134 43.248 42.059 0.091 0.000 1.219 117 L HN -0.165 nan 8.230 nan 0.000 0.490 118 P HA -0.013 nan 4.420 nan 0.000 0.227 118 P C -0.047 177.279 177.300 0.043 0.000 1.161 118 P CA 0.664 63.791 63.100 0.045 0.000 0.788 118 P CB 0.386 32.111 31.700 0.043 0.000 0.822 119 N N 0.852 119.582 118.700 0.051 0.000 2.489 119 N HA 0.246 4.990 4.740 0.006 0.000 0.284 119 N C -0.081 175.466 175.510 0.061 0.000 1.158 119 N CA -0.266 52.815 53.050 0.052 0.000 0.965 119 N CB 1.143 39.658 38.487 0.046 0.000 1.195 119 N HN 0.101 nan 8.380 nan 0.000 0.506 120 E N 0.639 120.881 120.200 0.070 0.000 2.210 120 E HA 0.355 4.709 4.350 0.006 0.000 0.266 120 E C -0.902 175.743 176.600 0.075 0.000 0.883 120 E CA -0.522 55.932 56.400 0.091 0.000 0.761 120 E CB 2.032 31.803 29.700 0.118 0.000 1.156 120 E HN 0.431 nan 8.360 nan 0.000 0.412 121 E N 2.743 122.980 120.200 0.061 0.000 2.266 121 E HA 0.220 4.574 4.350 0.006 0.000 0.268 121 E C -2.030 174.540 176.600 -0.049 0.000 0.879 121 E CA -1.920 54.473 56.400 -0.011 0.000 0.762 121 E CB 2.233 31.926 29.700 -0.013 0.000 1.199 121 E HN 0.282 nan 8.360 nan 0.000 0.422 122 P HA 0.070 nan 4.420 nan 0.000 0.255 122 P C 0.130 177.146 177.300 -0.474 0.000 1.248 122 P CA 0.385 63.228 63.100 -0.429 0.000 0.807 122 P CB 0.198 31.559 31.700 -0.564 0.000 1.150 123 F N 0.467 120.465 119.950 0.081 0.000 2.765 123 F HA 0.365 4.895 4.527 0.006 0.000 0.302 123 F C 1.877 177.717 175.800 0.068 0.000 1.111 123 F CA 0.709 58.754 58.000 0.074 0.000 1.359 123 F CB -0.691 38.362 39.000 0.088 0.000 1.097 123 F HN 0.062 nan 8.300 nan 0.000 0.577 124 G N 1.389 110.289 108.800 0.167 0.000 2.553 124 G HA2 -0.329 3.635 3.960 0.006 0.000 0.242 124 G HA3 -0.329 3.635 3.960 0.006 0.000 0.242 124 G C 0.358 175.341 174.900 0.138 0.000 1.277 124 G CA 0.088 45.264 45.100 0.128 0.000 0.910 124 G HN 0.333 nan 8.290 nan 0.000 0.576 125 D N 0.549 121.014 120.400 0.108 0.000 2.338 125 D HA 0.063 4.706 4.640 0.006 0.000 0.239 125 D C 2.395 178.764 176.300 0.116 0.000 1.095 125 D CA 1.536 55.593 54.000 0.096 0.000 0.888 125 D CB -0.483 40.357 40.800 0.066 0.000 0.899 125 D HN 1.278 nan 8.370 nan 0.000 0.525 126 V N -1.259 118.748 119.914 0.155 0.000 2.720 126 V HA -0.117 4.006 4.120 0.006 0.000 0.256 126 V C 1.778 178.018 176.094 0.244 0.000 1.082 126 V CA 1.616 64.034 62.300 0.197 0.000 1.101 126 V CB -1.165 30.773 31.823 0.192 0.000 0.693 126 V HN 0.310 nan 8.190 nan 0.000 0.479 127 S N -1.293 114.515 115.700 0.180 0.000 2.568 127 S HA 0.216 4.690 4.470 0.006 0.000 0.232 127 S C 0.656 175.291 174.600 0.059 0.000 0.975 127 S CA -0.030 58.242 58.200 0.120 0.000 0.949 127 S CB -0.333 62.936 63.200 0.115 0.000 0.829 127 S HN 0.517 nan 8.310 nan 0.000 0.479 128 T N 3.549 118.135 114.554 0.054 0.000 2.723 128 T HA 0.336 4.690 4.350 0.006 0.000 0.297 128 T C 1.098 175.768 174.700 -0.049 0.000 0.925 128 T CA 0.027 62.124 62.100 -0.005 0.000 1.030 128 T CB 1.017 69.892 68.868 0.010 0.000 0.905 128 T HN 0.545 nan 8.240 nan 0.000 0.502 129 T N -0.185 114.275 114.554 -0.156 0.000 3.054 129 T HA 0.443 4.796 4.350 0.006 0.000 0.255 129 T C 1.029 175.502 174.700 -0.377 0.000 1.035 129 T CA -0.370 61.540 62.100 -0.317 0.000 0.941 129 T CB 0.152 68.649 68.868 -0.618 0.000 1.026 129 T HN 0.610 nan 8.240 nan 0.000 0.533 130 A N 2.218 124.890 122.820 -0.246 0.000 2.567 130 A HA 0.331 4.655 4.320 0.006 0.000 0.240 130 A C 0.838 178.335 177.584 -0.145 0.000 1.053 130 A CA 0.278 52.195 52.037 -0.200 0.000 0.755 130 A CB -0.593 18.327 19.000 -0.133 0.000 0.978 130 A HN 0.500 nan 8.150 nan 0.000 0.507 131 D N -0.095 120.228 120.400 -0.128 0.000 3.079 131 D HA -0.149 4.494 4.640 0.006 0.000 0.214 131 D C 0.533 176.807 176.300 -0.043 0.000 1.145 131 D CA 1.899 55.860 54.000 -0.065 0.000 0.958 131 D CB -1.699 39.079 40.800 -0.036 0.000 1.117 131 D HN 1.082 nan 8.370 nan 0.000 0.416 132 G N -0.641 108.100 108.800 -0.098 0.000 2.476 132 G HA2 0.530 4.494 3.960 0.006 0.000 0.286 132 G HA3 0.530 4.494 3.960 0.006 0.000 0.286 132 G C -0.107 174.925 174.900 0.219 0.000 1.177 132 G CA -0.078 45.039 45.100 0.027 0.000 0.870 132 G HN 0.023 nan 8.290 nan 0.000 0.528 133 T N 0.769 115.492 114.554 0.283 0.000 2.794 133 T HA 0.565 4.919 4.350 0.006 0.000 0.280 133 T C 0.577 175.398 174.700 0.201 0.000 0.987 133 T CA -0.036 62.208 62.100 0.239 0.000 0.993 133 T CB 1.459 70.388 68.868 0.101 0.000 0.939 133 T HN 0.851 nan 8.240 nan 0.000 0.449 134 A N 2.834 125.660 122.820 0.010 0.000 2.511 134 A HA 0.427 4.751 4.320 0.006 0.000 0.242 134 A C 1.185 178.607 177.584 -0.270 0.000 1.069 134 A CA -0.226 51.535 52.037 -0.459 0.000 0.763 134 A CB -0.449 18.253 19.000 -0.496 0.000 1.001 134 A HN 1.012 nan 8.150 nan 0.000 0.498 135 I N -1.838 118.533 120.570 -0.331 0.000 4.288 135 I HA 0.450 4.623 4.170 0.006 0.000 0.331 135 I C 0.385 176.349 176.117 -0.256 0.000 1.322 135 I CA 0.118 61.273 61.300 -0.241 0.000 1.149 135 I CB 0.374 38.233 38.000 -0.236 0.000 1.112 135 I HN 0.596 nan 8.210 nan 0.000 0.403 136 E N 1.476 121.492 120.200 -0.307 0.000 2.307 136 E HA 0.457 4.811 4.350 0.006 0.000 0.280 136 E C 0.413 176.881 176.600 -0.220 0.000 0.900 136 E CA -0.001 56.269 56.400 -0.217 0.000 0.790 136 E CB 1.720 31.308 29.700 -0.187 0.000 1.261 136 E HN 0.366 nan 8.360 nan 0.000 0.405 137 G N 2.969 111.683 108.800 -0.144 0.000 2.614 137 G HA2 -0.363 3.600 3.960 0.006 0.000 0.303 137 G HA3 -0.363 3.600 3.960 0.006 0.000 0.303 137 G C 0.494 175.293 174.900 -0.168 0.000 1.270 137 G CA 0.585 45.619 45.100 -0.111 0.000 0.988 137 G HN 1.031 nan 8.290 nan 0.000 0.551 138 S N 0.003 115.624 115.700 -0.131 0.000 2.754 138 S HA 0.439 4.913 4.470 0.006 0.000 0.247 138 S C 0.638 175.153 174.600 -0.141 0.000 1.031 138 S CA 0.863 58.974 58.200 -0.148 0.000 1.014 138 S CB 0.727 63.935 63.200 0.014 0.000 0.918 138 S HN 1.003 nan 8.310 nan 0.000 0.519 139 D N 0.151 120.433 120.400 -0.196 0.000 2.500 139 D HA 0.211 4.854 4.640 0.006 0.000 0.218 139 D C 0.006 176.273 176.300 -0.055 0.000 1.140 139 D CA -0.118 53.886 54.000 0.006 0.000 0.830 139 D CB 0.255 41.149 40.800 0.156 0.000 1.055 139 D HN 0.288 nan 8.370 nan 0.000 0.512 140 V N 0.863 120.563 119.914 -0.356 0.000 2.540 140 V HA 0.575 4.699 4.120 0.006 0.000 0.302 140 V C -1.004 174.811 176.094 -0.464 0.000 1.035 140 V CA -0.722 61.440 62.300 -0.230 0.000 0.873 140 V CB 1.583 33.282 31.823 -0.207 0.000 0.992 140 V HN -0.042 nan 8.190 nan 0.000 0.428 141 F N 3.284 123.197 119.950 -0.060 0.000 2.620 141 F HA 0.719 5.250 4.527 0.006 0.000 0.320 141 F C -0.534 175.251 175.800 -0.024 0.000 1.069 141 F CA -0.978 56.996 58.000 -0.043 0.000 0.953 141 F CB 1.993 40.978 39.000 -0.024 0.000 1.322 141 F HN 0.300 nan 8.300 nan 0.000 0.479 142 L N 2.096 123.434 121.223 0.192 0.000 2.305 142 L HA 0.723 5.066 4.340 0.006 0.000 0.284 142 L C -1.238 175.703 176.870 0.118 0.000 1.013 142 L CA -0.510 54.398 54.840 0.113 0.000 0.819 142 L CB 1.407 43.500 42.059 0.056 0.000 1.227 142 L HN 0.360 nan 8.230 nan 0.000 0.417 143 V N 6.731 126.699 119.914 0.090 0.000 2.326 143 V HA 0.751 4.875 4.120 0.006 0.000 0.281 143 V C 0.855 176.976 176.094 0.045 0.000 1.015 143 V CA 0.312 62.646 62.300 0.056 0.000 0.823 143 V CB 0.251 32.097 31.823 0.039 0.000 1.009 143 V HN 1.101 nan 8.190 nan 0.000 0.436 144 G N 5.324 114.146 108.800 0.037 0.000 2.561 144 G HA2 -0.300 3.664 3.960 0.006 0.000 0.289 144 G HA3 -0.300 3.664 3.960 0.006 0.000 0.289 144 G C 0.872 175.793 174.900 0.034 0.000 1.169 144 G CA 0.638 45.757 45.100 0.031 0.000 0.980 144 G HN 1.532 nan 8.290 nan 0.000 0.550 145 S N 0.381 116.100 115.700 0.031 0.000 2.572 145 S HA 0.472 4.946 4.470 0.006 0.000 0.228 145 S C 0.333 174.955 174.600 0.038 0.000 0.963 145 S CA 0.799 59.017 58.200 0.031 0.000 0.939 145 S CB 0.406 63.621 63.200 0.024 0.000 0.804 145 S HN 0.670 nan 8.310 nan 0.000 0.480 146 E N 2.638 122.866 120.200 0.046 0.000 2.166 146 E HA 0.350 4.704 4.350 0.006 0.000 0.275 146 E C -0.412 176.240 176.600 0.085 0.000 0.941 146 E CA -0.589 55.846 56.400 0.057 0.000 0.784 146 E CB 1.580 31.312 29.700 0.054 0.000 1.115 146 E HN 0.461 nan 8.360 nan 0.000 0.399 147 T N 1.497 116.111 114.554 0.100 0.000 2.897 147 T HA 0.444 4.797 4.350 0.006 0.000 0.294 147 T C 0.090 174.946 174.700 0.259 0.000 1.004 147 T CA -0.856 61.338 62.100 0.157 0.000 1.106 147 T CB 0.888 69.858 68.868 0.169 0.000 0.949 147 T HN 0.249 nan 8.240 nan 0.000 0.520 148 R N 1.173 121.861 120.500 0.313 0.000 2.740 148 R HA 0.787 5.131 4.340 0.006 0.000 0.273 148 R C -1.172 175.258 176.300 0.217 0.000 0.998 148 R CA -0.838 55.462 56.100 0.332 0.000 0.900 148 R CB 1.984 32.399 30.300 0.192 0.000 1.223 148 R HN 0.793 nan 8.270 nan 0.000 0.466 149 S N 0.023 115.719 115.700 -0.006 0.000 2.542 149 S HA 0.140 4.613 4.470 0.006 0.000 0.276 149 S C 0.478 174.960 174.600 -0.196 0.000 1.148 149 S CA -0.675 57.386 58.200 -0.231 0.000 0.886 149 S CB 1.209 63.936 63.200 -0.788 0.000 1.109 149 S HN 0.674 nan 8.310 nan 0.000 0.458 150 K N 2.049 122.390 120.400 -0.098 0.000 2.211 150 K HA -0.108 4.215 4.320 0.006 0.000 0.204 150 K C 0.996 177.432 176.600 -0.274 0.000 1.047 150 K CA 1.790 57.988 56.287 -0.149 0.000 0.935 150 K CB -0.543 31.842 32.500 -0.190 0.000 0.728 150 K HN 0.544 nan 8.250 nan 0.000 0.452 151 F N 0.768 120.513 119.950 -0.343 0.000 2.365 151 F HA -0.086 4.445 4.527 0.007 0.000 0.300 151 F C 1.327 177.037 175.800 -0.150 0.000 1.090 151 F CA 0.713 58.523 58.000 -0.318 0.000 1.408 151 F CB -0.239 38.530 39.000 -0.385 0.000 1.060 151 F HN -0.037 nan 8.300 nan 0.000 0.534 152 Y N -0.673 119.680 120.300 0.089 0.000 2.578 152 Y HA -0.014 4.540 4.550 0.006 0.000 0.297 152 Y C 2.285 178.146 175.900 -0.064 0.000 1.176 152 Y CA 0.008 58.107 58.100 -0.001 0.000 1.315 152 Y CB -1.576 36.900 38.460 0.027 0.000 1.031 152 Y HN 0.062 nan 8.280 nan 0.000 0.524 153 S N -1.498 114.265 115.700 0.104 0.000 2.575 153 S HA 0.060 4.534 4.470 0.006 0.000 0.215 153 S C 0.924 175.586 174.600 0.104 0.000 0.966 153 S CA -0.135 58.165 58.200 0.166 0.000 0.911 153 S CB -0.587 62.711 63.200 0.164 0.000 0.780 153 S HN 0.271 nan 8.310 nan 0.000 0.514 154 S N 0.973 116.665 115.700 -0.013 0.000 2.593 154 S HA 0.549 5.023 4.470 0.006 0.000 0.269 154 S C -0.417 174.193 174.600 0.016 0.000 1.334 154 S CA -0.424 57.787 58.200 0.018 0.000 1.015 154 S CB 0.965 64.162 63.200 -0.005 0.000 0.912 154 S HN 0.462 nan 8.310 nan 0.000 0.541 155 E N 0.200 120.501 120.200 0.169 0.000 2.366 155 E HA 0.340 4.694 4.350 0.006 0.000 0.278 155 E C -1.139 175.592 176.600 0.218 0.000 0.923 155 E CA -0.692 55.852 56.400 0.241 0.000 0.761 155 E CB 1.325 31.298 29.700 0.455 0.000 1.231 155 E HN 0.691 nan 8.360 nan 0.000 0.443 156 R N 3.240 123.836 120.500 0.159 0.000 2.538 156 R HA 0.077 4.421 4.340 0.006 0.000 0.282 156 R C 0.531 176.942 176.300 0.185 0.000 1.009 156 R CA -0.057 56.092 56.100 0.081 0.000 1.063 156 R CB 0.105 30.474 30.300 0.115 0.000 0.945 156 R HN 0.489 nan 8.270 nan 0.000 0.414 157 F N 1.791 121.634 119.950 -0.178 0.000 2.202 157 F HA -0.187 4.344 4.527 0.007 0.000 0.301 157 F C 2.184 177.772 175.800 -0.354 0.000 1.082 157 F CA 0.638 58.418 58.000 -0.366 0.000 1.313 157 F CB -0.610 38.043 39.000 -0.579 0.000 1.024 157 F HN 0.577 nan 8.300 nan 0.000 0.495 158 I N -0.127 120.263 120.570 -0.300 0.000 2.567 158 I HA -0.252 3.922 4.170 0.006 0.000 0.257 158 I C 0.934 177.132 176.117 0.135 0.000 1.184 158 I CA 1.589 62.748 61.300 -0.234 0.000 1.451 158 I CB -0.178 37.404 38.000 -0.698 0.000 1.089 158 I HN -0.053 nan 8.210 nan 0.000 0.441 159 D N 0.060 120.568 120.400 0.181 0.000 2.440 159 D HA 0.079 4.723 4.640 0.006 0.000 0.216 159 D C -0.186 176.279 176.300 0.275 0.000 1.150 159 D CA 0.212 54.371 54.000 0.265 0.000 0.832 159 D CB 0.181 41.143 40.800 0.271 0.000 0.992 159 D HN 0.236 nan 8.370 nan 0.000 0.502 160 D N 0.830 121.409 120.400 0.298 0.000 2.736 160 D HA 0.128 4.771 4.640 0.006 0.000 0.293 160 D C 0.844 177.360 176.300 0.362 0.000 1.241 160 D CA -0.201 54.023 54.000 0.373 0.000 0.965 160 D CB 0.593 41.690 40.800 0.496 0.000 0.992 160 D HN -0.254 nan 8.370 nan 0.000 0.510 161 Q N 0.391 120.342 119.800 0.253 0.000 2.398 161 Q HA 0.226 4.569 4.340 0.006 0.000 0.204 161 Q C 0.394 176.417 176.000 0.038 0.000 0.932 161 Q CA 0.470 56.368 55.803 0.159 0.000 0.916 161 Q CB 0.665 29.485 28.738 0.137 0.000 1.024 161 Q HN 0.177 nan 8.270 nan 0.000 0.504 162 R N 0.790 121.328 120.500 0.063 0.000 2.535 162 R HA 0.247 4.590 4.340 0.006 0.000 0.274 162 R C -1.778 174.560 176.300 0.063 0.000 1.090 162 R CA -0.489 55.592 56.100 -0.031 0.000 0.930 162 R CB 0.965 31.243 30.300 -0.037 0.000 1.223 162 R HN 0.283 nan 8.270 nan 0.000 0.441 163 H N 1.007 120.101 119.070 0.040 0.000 3.012 163 H HA 0.675 5.235 4.556 0.007 0.000 0.367 163 H C -1.294 174.057 175.328 0.037 0.000 1.211 163 H CA -0.813 55.268 56.048 0.055 0.000 1.139 163 H CB 2.015 31.864 29.762 0.145 0.000 1.838 163 H HN 0.627 nan 8.280 nan 0.000 0.550 164 c N 1.628 120.334 118.600 0.177 0.000 3.323 164 c HA 0.691 5.265 4.570 0.006 0.000 0.324 164 c C -0.056 174.093 174.090 0.097 0.000 1.428 164 c CA -0.909 55.469 56.329 0.081 0.000 1.368 164 c CB 1.581 44.092 42.510 0.003 0.000 1.731 164 c HN 0.923 nan 8.230 nan 0.000 0.455 165 I N -0.369 120.234 120.570 0.055 0.000 2.785 165 I HA 0.989 5.162 4.170 0.006 0.000 0.302 165 I C -0.408 175.734 176.117 0.040 0.000 1.069 165 I CA -0.470 60.865 61.300 0.059 0.000 1.045 165 I CB 1.879 39.919 38.000 0.066 0.000 1.236 165 I HN 0.939 nan 8.210 nan 0.000 0.429 166 A N 2.739 125.591 122.820 0.053 0.000 2.599 166 A HA 0.968 5.292 4.320 0.006 0.000 0.290 166 A C -0.710 176.918 177.584 0.075 0.000 1.101 166 A CA -0.113 51.960 52.037 0.061 0.000 0.674 166 A CB 1.281 20.304 19.000 0.038 0.000 1.277 166 A HN 1.261 nan 8.150 nan 0.000 0.419 167 G N -1.030 107.826 108.800 0.093 0.000 2.975 167 G HA2 0.521 4.484 3.960 0.006 0.000 0.291 167 G HA3 0.521 4.484 3.960 0.006 0.000 0.291 167 G C -0.392 174.551 174.900 0.073 0.000 1.334 167 G CA 0.431 45.587 45.100 0.094 0.000 0.843 167 G HN 0.921 nan 8.290 nan 0.000 0.548 168 D N -1.442 118.998 120.400 0.067 0.000 2.349 168 D HA 0.321 4.964 4.640 0.006 0.000 0.224 168 D C 1.374 177.675 176.300 0.001 0.000 1.029 168 D CA 1.085 55.105 54.000 0.033 0.000 0.879 168 D CB 0.537 41.356 40.800 0.032 0.000 0.906 168 D HN 0.520 nan 8.370 nan 0.000 0.528 169 A N -0.905 121.912 122.820 -0.005 0.000 2.548 169 A HA 0.216 4.540 4.320 0.006 0.000 0.236 169 A C 0.010 177.311 177.584 -0.472 0.000 1.246 169 A CA -0.318 51.603 52.037 -0.192 0.000 0.993 169 A CB 0.287 19.190 19.000 -0.161 0.000 1.209 169 A HN 0.276 nan 8.150 nan 0.000 0.570 170 H N -0.789 118.354 119.070 0.121 0.000 3.012 170 H HA 0.572 5.132 4.556 0.006 0.000 0.367 170 H C -1.091 174.282 175.328 0.075 0.000 1.211 170 H CA -0.574 55.568 56.048 0.156 0.000 1.139 170 H CB 1.605 31.501 29.762 0.223 0.000 1.838 170 H HN 0.331 nan 8.280 nan 0.000 0.550 171 R N 1.297 121.884 120.500 0.146 0.000 2.604 171 R HA 0.546 4.890 4.340 0.006 0.000 0.281 171 R C -2.112 174.150 176.300 -0.063 0.000 1.020 171 R CA -0.628 55.497 56.100 0.041 0.000 0.899 171 R CB 1.914 32.222 30.300 0.013 0.000 1.205 171 R HN 0.320 nan 8.270 nan 0.000 0.450 172 V N 3.786 123.623 119.914 -0.129 0.000 2.483 172 V HA 0.502 4.626 4.120 0.006 0.000 0.297 172 V C -0.645 175.317 176.094 -0.221 0.000 1.027 172 V CA -0.706 61.384 62.300 -0.351 0.000 0.855 172 V CB 1.565 33.119 31.823 -0.449 0.000 0.995 172 V HN 0.831 nan 8.190 nan 0.000 0.424 173 c N 5.705 124.169 118.600 -0.226 0.000 2.561 173 c HA 0.678 5.252 4.570 0.006 0.000 0.319 173 c C 0.005 173.994 174.090 -0.168 0.000 1.198 173 c CA -0.872 55.367 56.329 -0.150 0.000 1.665 173 c CB 1.743 44.175 42.510 -0.129 0.000 2.258 173 c HN 0.732 nan 8.230 nan 0.000 0.493 174 M N 2.784 122.254 119.600 -0.217 0.000 2.209 174 M HA 0.457 4.940 4.480 0.006 0.000 0.355 174 M C -0.882 175.239 176.300 -0.299 0.000 1.171 174 M CA -0.270 54.870 55.300 -0.267 0.000 1.069 174 M CB 0.944 33.307 32.600 -0.395 0.000 1.622 174 M HN 0.468 nan 8.290 nan 0.000 0.459 175 I N 5.167 125.608 120.570 -0.215 0.000 2.354 175 I HA 0.348 4.522 4.170 0.006 0.000 0.286 175 I C -0.582 175.376 176.117 -0.265 0.000 1.007 175 I CA 0.047 61.243 61.300 -0.174 0.000 1.167 175 I CB 0.868 38.829 38.000 -0.065 0.000 1.320 175 I HN 0.486 nan 8.210 nan 0.000 0.458 176 L N 6.481 127.516 121.223 -0.314 0.000 2.366 176 L HA 0.489 4.832 4.340 0.006 0.000 0.266 176 L C 0.343 177.062 176.870 -0.251 0.000 1.010 176 L CA -0.120 54.403 54.840 -0.528 0.000 0.879 176 L CB 0.368 41.925 42.059 -0.837 0.000 1.228 176 L HN 0.555 nan 8.230 nan 0.000 0.439 177 N N 1.360 119.932 118.700 -0.214 0.000 2.214 177 N HA 0.055 4.799 4.740 0.006 0.000 0.214 177 N C -0.143 175.333 175.510 -0.055 0.000 1.132 177 N CA -0.101 52.916 53.050 -0.056 0.000 0.856 177 N CB 0.543 39.008 38.487 -0.038 0.000 1.020 177 N HN 0.380 nan 8.380 nan 0.000 0.509 178 Q N 0.141 119.844 119.800 -0.161 0.000 2.878 178 Q HA 0.202 4.546 4.340 0.006 0.000 0.232 178 Q C -1.424 174.555 176.000 -0.034 0.000 0.893 178 Q CA -0.381 55.376 55.803 -0.077 0.000 0.742 178 Q CB -0.012 28.679 28.738 -0.078 0.000 1.354 178 Q HN 0.226 nan 8.270 nan 0.000 0.466 179 Y N 1.362 121.657 120.300 -0.010 0.000 2.532 179 Y HA 0.089 4.644 4.550 0.007 0.000 0.283 179 Y C 1.519 177.349 175.900 -0.117 0.000 1.181 179 Y CA 0.347 58.504 58.100 0.096 0.000 1.256 179 Y CB 0.525 39.116 38.460 0.218 0.000 1.112 179 Y HN 0.673 nan 8.280 nan 0.000 0.521 180 E N -1.171 118.948 120.200 -0.134 0.000 2.209 180 E HA -0.179 4.175 4.350 0.006 0.000 0.196 180 E C 1.275 177.731 176.600 -0.239 0.000 0.993 180 E CA 1.720 57.897 56.400 -0.371 0.000 0.819 180 E CB -0.259 29.194 29.700 -0.412 0.000 0.745 180 E HN 0.188 nan 8.360 nan 0.000 0.477 181 S N 0.107 115.689 115.700 -0.198 0.000 2.556 181 S HA 0.146 4.620 4.470 0.006 0.000 0.216 181 S C 0.402 174.907 174.600 -0.158 0.000 0.970 181 S CA -0.394 57.600 58.200 -0.343 0.000 0.912 181 S CB 0.544 63.208 63.200 -0.893 0.000 0.790 181 S HN 0.138 nan 8.310 nan 0.000 0.504 182 S N 1.635 117.381 115.700 0.077 0.000 2.640 182 S HA 0.475 4.948 4.470 0.006 0.000 0.262 182 S C 0.386 175.112 174.600 0.210 0.000 1.232 182 S CA -0.362 57.979 58.200 0.236 0.000 0.988 182 S CB 0.784 64.286 63.200 0.503 0.000 1.034 182 S HN 0.274 nan 8.310 nan 0.000 0.569 183 S N -0.813 114.988 115.700 0.168 0.000 2.542 183 S HA 0.692 5.165 4.470 0.006 0.000 0.293 183 S C 0.626 175.171 174.600 -0.091 0.000 1.089 183 S CA -0.030 58.219 58.200 0.082 0.000 0.961 183 S CB 1.615 64.896 63.200 0.136 0.000 1.062 183 S HN 1.173 nan 8.310 nan 0.000 0.483 184 G N 0.747 109.523 108.800 -0.040 0.000 2.184 184 G HA2 0.272 4.236 3.960 0.006 0.000 0.206 184 G HA3 0.272 4.236 3.960 0.006 0.000 0.206 184 G C 0.690 175.550 174.900 -0.066 0.000 0.995 184 G CA 0.055 45.113 45.100 -0.070 0.000 0.651 184 G HN 1.930 nan 8.290 nan 0.000 0.511 185 G N -0.312 108.473 108.800 -0.025 0.000 2.757 185 G HA2 0.209 4.173 3.960 0.006 0.000 0.638 185 G HA3 0.209 4.173 3.960 0.006 0.000 0.638 185 G C -0.794 173.624 174.900 -0.803 0.000 1.344 185 G CA 0.278 45.184 45.100 -0.322 0.000 0.855 185 G HN 0.784 nan 8.290 nan 0.000 0.537 186 P HA 0.013 nan 4.420 nan 0.000 0.222 186 P C 1.209 177.668 177.300 -1.402 0.000 1.147 186 P CA 1.523 63.228 63.100 -2.326 0.000 0.790 186 P CB -0.078 30.178 31.700 -2.407 0.000 0.780 187 F N -2.013 117.545 119.950 -0.654 0.000 2.727 187 F HA 0.222 4.753 4.527 0.007 0.000 0.302 187 F C 1.298 176.839 175.800 -0.432 0.000 1.097 187 F CA -1.129 56.596 58.000 -0.458 0.000 1.330 187 F CB -1.789 36.981 39.000 -0.383 0.000 1.084 187 F HN -0.024 nan 8.300 nan 0.000 0.578 188 H N 2.644 121.444 119.070 -0.449 0.000 2.897 188 H HA 0.337 4.897 4.556 0.006 0.000 0.347 188 H C 0.568 175.417 175.328 -0.800 0.000 1.068 188 H CA -0.205 55.511 56.048 -0.552 0.000 1.426 188 H CB 0.579 29.988 29.762 -0.589 0.000 1.410 188 H HN 0.247 nan 8.280 nan 0.000 0.597 189 R N 3.530 123.364 120.500 -1.111 0.000 2.854 189 R HA 0.555 4.899 4.340 0.006 0.000 0.271 189 R C -1.396 174.548 176.300 -0.594 0.000 0.994 189 R CA -1.044 54.648 56.100 -0.680 0.000 0.945 189 R CB 1.997 32.111 30.300 -0.310 0.000 1.194 189 R HN 0.583 nan 8.270 nan 0.000 0.476 190 D N 0.490 120.844 120.400 -0.077 0.000 2.692 190 D HA 0.348 4.991 4.640 0.006 0.000 0.303 190 D C -0.587 175.704 176.300 -0.015 0.000 1.278 190 D CA -0.757 53.259 54.000 0.027 0.000 0.852 190 D CB 1.970 42.959 40.800 0.315 0.000 1.375 190 D HN 0.514 nan 8.370 nan 0.000 0.453 191 I N 1.834 122.199 120.570 -0.342 0.000 2.668 191 I HA 0.046 4.220 4.170 0.006 0.000 0.285 191 I C 1.458 177.557 176.117 -0.030 0.000 1.168 191 I CA 0.597 61.634 61.300 -0.438 0.000 1.424 191 I CB 0.224 37.644 38.000 -0.968 0.000 1.377 191 I HN 0.259 nan 8.210 nan 0.000 0.560 192 N N 2.673 121.378 118.700 0.008 0.000 2.516 192 N HA 0.075 4.818 4.740 0.006 0.000 0.197 192 N C -0.278 175.414 175.510 0.305 0.000 1.064 192 N CA 0.081 53.126 53.050 -0.007 0.000 0.866 192 N CB 0.537 38.738 38.487 -0.477 0.000 1.255 192 N HN 0.742 nan 8.380 nan 0.000 0.447 193 S N -0.534 115.348 115.700 0.304 0.000 2.587 193 S HA 0.340 4.813 4.470 0.006 0.000 0.269 193 S C -1.600 173.155 174.600 0.259 0.000 1.154 193 S CA -1.016 57.388 58.200 0.339 0.000 0.824 193 S CB 2.363 65.701 63.200 0.230 0.000 1.118 193 S HN 0.212 nan 8.310 nan 0.000 0.462 194 N N 0.444 119.265 118.700 0.203 0.000 2.905 194 N HA 0.136 4.880 4.740 0.006 0.000 0.255 194 N C -1.941 173.571 175.510 0.004 0.000 1.199 194 N CA -0.204 52.910 53.050 0.105 0.000 0.911 194 N CB 1.144 39.726 38.487 0.159 0.000 1.550 194 N HN 0.839 nan 8.380 nan 0.000 0.599 195 N N 2.524 121.207 118.700 -0.029 0.000 2.439 195 N HA 0.220 4.963 4.740 0.006 0.000 0.243 195 N C 0.874 176.279 175.510 -0.175 0.000 1.088 195 N CA -0.189 52.807 53.050 -0.091 0.000 0.940 195 N CB 0.568 39.030 38.487 -0.042 0.000 1.180 195 N HN 0.638 nan 8.380 nan 0.000 0.505 196 G N 1.517 110.140 108.800 -0.296 0.000 3.126 196 G HA2 0.330 4.294 3.960 0.006 0.000 0.224 196 G HA3 0.330 4.294 3.960 0.006 0.000 0.224 196 G C 0.937 175.623 174.900 -0.355 0.000 1.142 196 G CA 0.305 45.191 45.100 -0.356 0.000 0.759 196 G HN 0.810 nan 8.290 nan 0.000 0.550 197 G N -0.457 108.159 108.800 -0.306 0.000 2.481 197 G HA2 -0.236 3.728 3.960 0.006 0.000 0.200 197 G HA3 -0.236 3.728 3.960 0.006 0.000 0.200 197 G C 1.310 176.093 174.900 -0.195 0.000 1.012 197 G CA 0.651 45.619 45.100 -0.220 0.000 0.676 197 G HN 0.343 nan 8.290 nan 0.000 0.488 198 S N -0.657 114.843 115.700 -0.333 0.000 2.527 198 S HA 0.526 5.000 4.470 0.006 0.000 0.227 198 S C 0.249 174.707 174.600 -0.236 0.000 1.059 198 S CA 1.155 59.222 58.200 -0.222 0.000 0.919 198 S CB 0.328 63.414 63.200 -0.190 0.000 0.805 198 S HN 1.182 nan 8.310 nan 0.000 0.500 199 Y N -0.304 119.801 120.300 -0.324 0.000 2.750 199 Y HA 0.543 5.097 4.550 0.007 0.000 0.335 199 Y C -1.194 174.594 175.900 -0.186 0.000 1.252 199 Y CA -1.520 56.402 58.100 -0.297 0.000 1.064 199 Y CB 0.608 38.717 38.460 -0.584 0.000 1.321 199 Y HN -0.084 nan 8.280 nan 0.000 0.451 200 N N 0.789 119.541 118.700 0.088 0.000 2.417 200 N HA 0.699 5.443 4.740 0.006 0.000 0.274 200 N C -1.284 174.302 175.510 0.127 0.000 0.987 200 N CA -0.537 52.538 53.050 0.041 0.000 0.912 200 N CB 1.266 39.778 38.487 0.042 0.000 1.177 200 N HN 0.977 nan 8.380 nan 0.000 0.490 201 A N 3.221 126.090 122.820 0.081 0.000 2.309 201 A HA 0.493 4.817 4.320 0.006 0.000 0.298 201 A C -0.910 176.601 177.584 -0.122 0.000 1.165 201 A CA -0.480 51.515 52.037 -0.070 0.000 0.821 201 A CB 0.726 19.609 19.000 -0.194 0.000 1.102 201 A HN 0.641 nan 8.150 nan 0.000 0.500 202 L N 2.946 124.072 121.223 -0.162 0.000 2.325 202 L HA 0.728 5.072 4.340 0.006 0.000 0.281 202 L C -1.500 175.403 176.870 0.055 0.000 1.004 202 L CA -0.231 54.641 54.840 0.054 0.000 0.823 202 L CB 0.821 42.940 42.059 0.100 0.000 1.236 202 L HN 0.652 nan 8.230 nan 0.000 0.415 203 Y N 3.203 123.723 120.300 0.367 0.000 2.562 203 Y HA 0.556 5.110 4.550 0.006 0.000 0.343 203 Y C -1.228 175.031 175.900 0.598 0.000 1.025 203 Y CA -0.228 58.116 58.100 0.408 0.000 1.082 203 Y CB 1.967 40.664 38.460 0.395 0.000 1.264 203 Y HN 0.642 nan 8.280 nan 0.000 0.478 204 W N 2.897 124.461 121.300 0.439 0.000 2.587 204 W HA 0.422 5.085 4.660 0.006 0.000 0.324 204 W C -2.125 174.478 176.519 0.140 0.000 1.008 204 W CA -1.779 55.712 57.345 0.245 0.000 1.265 204 W CB 0.397 29.794 29.460 -0.105 0.000 1.328 204 W HN 0.410 nan 8.180 nan 0.000 0.432 205 Y N 6.964 127.330 120.300 0.110 0.000 2.595 205 Y HA 0.107 4.661 4.550 0.007 0.000 0.347 205 Y C 1.711 177.337 175.900 -0.457 0.000 1.025 205 Y CA 0.158 58.204 58.100 -0.090 0.000 1.295 205 Y CB 0.846 39.383 38.460 0.129 0.000 1.147 205 Y HN 0.396 nan 8.280 nan 0.000 0.515 206 M N 1.901 121.017 119.600 -0.806 0.000 2.117 206 M HA -0.170 4.313 4.480 0.006 0.000 0.262 206 M C 0.330 176.462 176.300 -0.280 0.000 1.065 206 M CA 1.687 56.425 55.300 -0.937 0.000 1.114 206 M CB -0.034 31.994 32.600 -0.954 0.000 1.361 206 M HN 0.685 nan 8.290 nan 0.000 0.408 207 N N -1.261 117.305 118.700 -0.223 0.000 2.823 207 N HA 0.497 5.241 4.740 0.006 0.000 0.251 207 N C -1.335 174.120 175.510 -0.091 0.000 1.392 207 N CA -0.647 52.323 53.050 -0.134 0.000 0.864 207 N CB 1.944 40.251 38.487 -0.299 0.000 1.481 207 N HN 0.064 nan 8.380 nan 0.000 0.508 208 S N -1.757 113.956 115.700 0.021 0.000 2.655 208 S HA 0.506 4.979 4.470 0.006 0.000 0.266 208 S C -0.019 174.644 174.600 0.104 0.000 1.149 208 S CA -0.363 57.825 58.200 -0.020 0.000 0.818 208 S CB 0.891 63.920 63.200 -0.284 0.000 1.130 208 S HN 0.819 nan 8.310 nan 0.000 0.476 209 G N -0.331 108.431 108.800 -0.063 0.000 3.371 209 G HA2 0.267 4.231 3.960 0.006 0.000 0.248 209 G HA3 0.267 4.231 3.960 0.006 0.000 0.248 209 G C -0.219 174.719 174.900 0.062 0.000 1.161 209 G CA -0.346 44.776 45.100 0.037 0.000 0.796 209 G HN 0.779 nan 8.290 nan 0.000 0.539 210 H N 0.519 119.696 119.070 0.179 0.000 2.934 210 H HA 0.292 4.852 4.556 0.006 0.000 0.273 210 H C 0.464 175.852 175.328 0.100 0.000 1.121 210 H CA -0.933 55.193 56.048 0.128 0.000 1.451 210 H CB 1.083 30.946 29.762 0.169 0.000 1.469 210 H HN -0.025 nan 8.280 nan 0.000 0.476 211 V N 2.361 122.363 119.914 0.146 0.000 5.830 211 V HA -0.277 3.846 4.120 0.006 0.000 0.274 211 V C 0.323 176.490 176.094 0.121 0.000 0.632 211 V CA 0.846 63.186 62.300 0.068 0.000 0.594 211 V CB -1.730 30.070 31.823 -0.039 0.000 0.249 211 V HN 0.762 nan 8.190 nan 0.000 0.697 212 Q N 1.709 121.581 119.800 0.121 0.000 2.294 212 Q HA 0.520 4.864 4.340 0.006 0.000 0.257 212 Q C 1.141 177.151 176.000 0.016 0.000 0.955 212 Q CA 0.508 56.366 55.803 0.090 0.000 0.936 212 Q CB 1.609 30.374 28.738 0.046 0.000 1.188 212 Q HN 0.806 nan 8.270 nan 0.000 0.420 213 T N -0.057 114.502 114.554 0.009 0.000 3.040 213 T HA 0.364 4.718 4.350 0.006 0.000 0.250 213 T C 0.174 174.843 174.700 -0.051 0.000 1.058 213 T CA -0.036 62.052 62.100 -0.020 0.000 0.988 213 T CB 0.295 69.157 68.868 -0.009 0.000 0.993 213 T HN 0.522 nan 8.240 nan 0.000 0.519 214 E N 0.790 120.951 120.200 -0.064 0.000 2.369 214 E HA 0.570 4.924 4.350 0.006 0.000 0.270 214 E C -0.877 175.660 176.600 -0.105 0.000 0.909 214 E CA -0.800 55.557 56.400 -0.070 0.000 0.775 214 E CB 2.339 32.011 29.700 -0.047 0.000 1.270 214 E HN 0.111 nan 8.360 nan 0.000 0.445 215 S N 0.838 116.487 115.700 -0.085 0.000 2.584 215 S HA 0.130 4.604 4.470 0.006 0.000 0.270 215 S C -0.508 174.094 174.600 0.002 0.000 1.346 215 S CA -0.324 57.803 58.200 -0.123 0.000 1.018 215 S CB 0.100 63.272 63.200 -0.048 0.000 0.899 215 S HN 0.230 nan 8.310 nan 0.000 0.542 216 Y N 1.351 121.654 120.300 0.006 0.000 2.379 216 Y HA 0.315 4.869 4.550 0.007 0.000 0.337 216 Y C 1.234 177.157 175.900 0.038 0.000 1.238 216 Y CA -0.426 57.687 58.100 0.020 0.000 1.405 216 Y CB 0.388 38.854 38.460 0.010 0.000 1.310 216 Y HN 0.423 nan 8.280 nan 0.000 0.569 217 R N 2.245 122.888 120.500 0.238 0.000 2.514 217 R HA 0.482 4.826 4.340 0.006 0.000 0.301 217 R C -0.119 176.268 176.300 0.144 0.000 0.962 217 R CA -0.826 55.353 56.100 0.132 0.000 0.882 217 R CB 2.138 32.471 30.300 0.056 0.000 1.143 217 R HN 0.698 nan 8.270 nan 0.000 0.452 218 M N 0.906 120.554 119.600 0.079 0.000 2.336 218 M HA 0.505 4.989 4.480 0.006 0.000 0.256 218 M C 0.338 176.633 176.300 -0.008 0.000 1.176 218 M CA 0.773 56.100 55.300 0.045 0.000 0.948 218 M CB 1.334 33.933 32.600 -0.001 0.000 1.393 218 M HN 0.774 nan 8.290 nan 0.000 0.528 219 G N 0.918 109.649 108.800 -0.115 0.000 2.512 219 G HA2 -0.150 3.814 3.960 0.006 0.000 0.210 219 G HA3 -0.150 3.814 3.960 0.006 0.000 0.210 219 G C -1.647 173.309 174.900 0.092 0.000 1.295 219 G CA -0.325 44.744 45.100 -0.051 0.000 0.934 219 G HN 0.852 nan 8.290 nan 0.000 0.554 220 L N 1.885 123.288 121.223 0.300 0.000 2.281 220 L HA 0.585 4.929 4.340 0.006 0.000 0.285 220 L C 0.451 177.424 176.870 0.171 0.000 1.074 220 L CA -0.504 54.570 54.840 0.390 0.000 0.817 220 L CB 0.467 42.767 42.059 0.403 0.000 1.168 220 L HN 0.612 nan 8.230 nan 0.000 0.434 221 H N 4.782 123.971 119.070 0.200 0.000 2.517 221 H HA 0.611 5.170 4.556 0.006 0.000 0.317 221 H C 0.522 176.054 175.328 0.339 0.000 1.080 221 H CA 0.248 56.389 56.048 0.155 0.000 1.301 221 H CB 1.370 31.122 29.762 -0.016 0.000 1.425 221 H HN 0.924 nan 8.280 nan 0.000 0.471 222 G N 4.013 113.079 108.800 0.444 0.000 2.472 222 G HA2 -0.197 3.767 3.960 0.006 0.000 0.205 222 G HA3 -0.197 3.767 3.960 0.006 0.000 0.205 222 G C -2.762 172.196 174.900 0.096 0.000 1.270 222 G CA -1.260 44.092 45.100 0.420 0.000 0.974 222 G HN 0.455 nan 8.290 nan 0.000 0.542 223 P HA 0.475 nan 4.420 nan 0.000 0.269 223 P C -0.781 176.500 177.300 -0.032 0.000 1.217 223 P CA 0.444 63.405 63.100 -0.232 0.000 0.783 223 P CB 0.077 31.274 31.700 -0.837 0.000 0.898 224 Y N -2.523 117.661 120.300 -0.194 0.000 2.553 224 Y HA 0.785 5.340 4.550 0.008 0.000 0.347 224 Y C -0.815 175.004 175.900 -0.134 0.000 1.019 224 Y CA -1.360 56.549 58.100 -0.319 0.000 1.032 224 Y CB 0.812 39.002 38.460 -0.451 0.000 1.284 224 Y HN 0.129 nan 8.280 nan 0.000 0.466 225 S N 3.480 119.156 115.700 -0.040 0.000 2.521 225 S HA 0.565 5.039 4.470 0.006 0.000 0.295 225 S C -1.108 173.435 174.600 -0.094 0.000 1.098 225 S CA -0.786 57.379 58.200 -0.058 0.000 0.999 225 S CB 1.533 64.773 63.200 0.066 0.000 1.034 225 S HN 0.830 nan 8.310 nan 0.000 0.483 226 M N 4.139 123.657 119.600 -0.138 0.000 2.066 226 M HA 0.438 4.922 4.480 0.006 0.000 0.340 226 M C -1.915 174.302 176.300 -0.138 0.000 1.053 226 M CA -0.615 54.599 55.300 -0.143 0.000 0.983 226 M CB 0.486 33.014 32.600 -0.119 0.000 1.520 226 M HN 0.771 nan 8.290 nan 0.000 0.428 227 Y N 4.703 124.829 120.300 -0.290 0.000 2.320 227 Y HA 0.512 5.066 4.550 0.006 0.000 0.334 227 Y C -1.731 173.933 175.900 -0.393 0.000 1.055 227 Y CA -0.459 57.526 58.100 -0.192 0.000 1.143 227 Y CB 0.825 39.209 38.460 -0.127 0.000 1.193 227 Y HN 0.578 nan 8.280 nan 0.000 0.477 228 F N 3.668 123.563 119.950 -0.091 0.000 2.426 228 F HA 0.537 5.067 4.527 0.006 0.000 0.348 228 F C 0.103 175.838 175.800 -0.108 0.000 1.124 228 F CA -0.337 57.550 58.000 -0.188 0.000 1.008 228 F CB 1.556 40.327 39.000 -0.381 0.000 1.139 228 F HN 0.342 nan 8.300 nan 0.000 0.452 229 S N 2.750 118.488 115.700 0.062 0.000 2.634 229 S HA 0.563 5.036 4.470 0.006 0.000 0.296 229 S C 0.629 175.355 174.600 0.210 0.000 1.104 229 S CA -1.020 57.297 58.200 0.195 0.000 0.920 229 S CB 2.567 65.861 63.200 0.156 0.000 1.111 229 S HN 0.614 nan 8.310 nan 0.000 0.493 230 R N 1.273 121.899 120.500 0.211 0.000 2.036 230 R HA 0.074 4.418 4.340 0.006 0.000 0.216 230 R C 1.637 177.928 176.300 -0.015 0.000 1.241 230 R CA 1.311 57.442 56.100 0.052 0.000 0.964 230 R CB -0.475 29.723 30.300 -0.171 0.000 0.828 230 R HN 0.732 nan 8.270 nan 0.000 0.468 231 S N -0.533 115.148 115.700 -0.031 0.000 2.666 231 S HA 0.223 4.697 4.470 0.006 0.000 0.239 231 S C 0.641 175.231 174.600 -0.016 0.000 1.031 231 S CA -0.367 57.817 58.200 -0.026 0.000 1.015 231 S CB 1.051 64.225 63.200 -0.043 0.000 0.981 231 S HN 0.349 nan 8.310 nan 0.000 0.547 232 G N 0.775 109.573 108.800 -0.004 0.000 2.599 232 G HA2 0.494 4.457 3.960 0.006 0.000 0.264 232 G HA3 0.494 4.457 3.960 0.006 0.000 0.264 232 G C -0.901 173.968 174.900 -0.051 0.000 1.200 232 G CA -0.294 44.795 45.100 -0.019 0.000 0.896 232 G HN 0.238 nan 8.290 nan 0.000 0.536 233 T N 2.688 117.190 114.554 -0.087 0.000 2.815 233 T HA 0.478 4.832 4.350 0.006 0.000 0.289 233 T C -2.107 172.466 174.700 -0.211 0.000 1.000 233 T CA -0.575 61.447 62.100 -0.131 0.000 0.958 233 T CB 1.766 70.581 68.868 -0.089 0.000 0.944 233 T HN 0.522 nan 8.240 nan 0.000 0.442 234 P HA 0.220 nan 4.420 nan 0.000 0.271 234 P C -0.012 177.113 177.300 -0.292 0.000 1.218 234 P CA -0.352 62.421 63.100 -0.545 0.000 0.780 234 P CB 0.860 31.808 31.700 -1.254 0.000 0.901 235 S N 0.819 116.399 115.700 -0.199 0.000 2.585 235 S HA 0.110 4.584 4.470 0.006 0.000 0.273 235 S C 1.384 175.940 174.600 -0.074 0.000 1.339 235 S CA 0.199 58.343 58.200 -0.094 0.000 1.028 235 S CB -0.043 63.133 63.200 -0.041 0.000 0.906 235 S HN 0.626 nan 8.310 nan 0.000 0.528 236 T N 0.748 115.282 114.554 -0.032 0.000 3.148 236 T HA 0.139 4.493 4.350 0.006 0.000 0.253 236 T C 0.490 175.203 174.700 0.021 0.000 1.134 236 T CA -0.050 62.045 62.100 -0.009 0.000 1.051 236 T CB -0.310 68.563 68.868 0.009 0.000 0.959 236 T HN 0.345 nan 8.240 nan 0.000 0.525 237 S N 1.944 117.661 115.700 0.027 0.000 3.072 237 S HA 0.446 4.919 4.470 0.006 0.000 0.306 237 S C -0.187 174.457 174.600 0.073 0.000 1.207 237 S CA -0.521 57.706 58.200 0.045 0.000 1.008 237 S CB -0.602 62.623 63.200 0.042 0.000 1.390 237 S HN 0.484 nan 8.310 nan 0.000 0.523 238 I N 2.334 122.955 120.570 0.086 0.000 2.411 238 I HA 0.209 4.383 4.170 0.006 0.000 0.284 238 I C -0.311 175.871 176.117 0.109 0.000 1.012 238 I CA -0.821 60.568 61.300 0.149 0.000 1.119 238 I CB 1.535 39.664 38.000 0.215 0.000 1.261 238 I HN 0.258 nan 8.210 nan 0.000 0.448 239 D N 4.604 125.075 120.400 0.119 0.000 2.401 239 D HA 0.048 4.691 4.640 0.006 0.000 0.254 239 D C 0.902 177.169 176.300 -0.056 0.000 1.192 239 D CA 0.340 54.370 54.000 0.050 0.000 0.885 239 D CB 1.028 41.890 40.800 0.102 0.000 1.147 239 D HN 0.662 nan 8.370 nan 0.000 0.478 240 T N -0.777 113.587 114.554 -0.316 0.000 3.200 240 T HA 0.060 4.414 4.350 0.006 0.000 0.284 240 T C 1.445 175.631 174.700 -0.857 0.000 1.009 240 T CA 0.177 61.772 62.100 -0.841 0.000 0.907 240 T CB -0.340 68.147 68.868 -0.633 0.000 1.120 240 T HN 0.220 nan 8.240 nan 0.000 0.534 241 S N 1.701 117.120 115.700 -0.468 0.000 2.474 241 S HA -0.081 4.392 4.470 0.006 0.000 0.235 241 S C 1.654 176.088 174.600 -0.277 0.000 0.997 241 S CA 0.433 58.492 58.200 -0.234 0.000 0.949 241 S CB -1.301 61.853 63.200 -0.077 0.000 0.766 241 S HN 0.728 nan 8.310 nan 0.000 0.517 242 F N -0.417 119.430 119.950 -0.171 0.000 2.494 242 F HA 0.249 4.777 4.527 0.003 0.000 0.298 242 F C 1.601 177.122 175.800 -0.464 0.000 1.106 242 F CA -0.187 57.572 58.000 -0.402 0.000 1.452 242 F CB -1.221 37.303 39.000 -0.793 0.000 1.085 242 F HN 0.094 nan 8.300 nan 0.000 0.569 243 F N 1.349 120.802 119.950 -0.828 0.000 2.333 243 F HA -0.072 4.460 4.527 0.009 0.000 0.300 243 F C 2.555 177.806 175.800 -0.916 0.000 1.083 243 F CA 0.658 58.110 58.000 -0.912 0.000 1.395 243 F CB -0.408 37.788 39.000 -1.340 0.000 1.056 243 F HN 0.163 nan 8.300 nan 0.000 0.529 244 A N -0.703 121.852 122.820 -0.442 0.000 2.070 244 A HA -0.159 4.165 4.320 0.006 0.000 0.220 244 A C 1.404 178.923 177.584 -0.108 0.000 1.159 244 A CA 1.708 53.686 52.037 -0.098 0.000 0.656 244 A CB -0.432 18.631 19.000 0.105 0.000 0.800 244 A HN 0.271 nan 8.150 nan 0.000 0.453 245 D N -0.876 119.417 120.400 -0.178 0.000 2.402 245 D HA 0.229 4.873 4.640 0.006 0.000 0.216 245 D C 0.554 176.753 176.300 -0.167 0.000 1.128 245 D CA 0.150 54.068 54.000 -0.137 0.000 0.833 245 D CB 0.436 41.163 40.800 -0.121 0.000 0.971 245 D HN 0.426 nan 8.370 nan 0.000 0.503 246 L N 0.476 121.557 121.223 -0.238 0.000 3.014 246 L HA 0.122 4.465 4.340 0.006 0.000 0.263 246 L C -0.246 176.501 176.870 -0.205 0.000 1.207 246 L CA -0.182 54.513 54.840 -0.243 0.000 1.017 246 L CB 0.308 42.141 42.059 -0.377 0.000 1.360 246 L HN -0.211 nan 8.230 nan 0.000 0.560 247 D N 1.642 121.953 120.400 -0.149 0.000 2.686 247 D HA -0.181 4.462 4.640 0.006 0.000 0.235 247 D C 0.066 176.281 176.300 -0.141 0.000 1.160 247 D CA 0.707 54.648 54.000 -0.099 0.000 0.645 247 D CB -0.499 40.269 40.800 -0.053 0.000 1.039 247 D HN 0.135 nan 8.370 nan 0.000 0.423 248 I N 0.955 121.382 120.570 -0.238 0.000 2.396 248 I HA 0.032 4.206 4.170 0.006 0.000 0.289 248 I C 1.392 177.411 176.117 -0.163 0.000 1.056 248 I CA -0.120 60.928 61.300 -0.420 0.000 1.365 248 I CB 0.594 38.321 38.000 -0.455 0.000 1.407 248 I HN -0.216 nan 8.210 nan 0.000 0.509 249 K N 4.394 124.717 120.400 -0.128 0.000 2.484 249 K HA 0.169 4.493 4.320 0.006 0.000 0.280 249 K C 1.141 177.540 176.600 -0.335 0.000 1.013 249 K CA 0.776 56.847 56.287 -0.360 0.000 1.029 249 K CB 0.244 32.286 32.500 -0.763 0.000 0.902 249 K HN 0.951 nan 8.250 nan 0.000 0.481 250 G N 2.410 111.110 108.800 -0.167 0.000 2.184 250 G HA2 -0.338 3.626 3.960 0.006 0.000 0.264 250 G HA3 -0.338 3.626 3.960 0.006 0.000 0.264 250 G C -0.234 174.765 174.900 0.165 0.000 0.975 250 G CA 0.209 45.413 45.100 0.173 0.000 0.642 250 G HN 0.693 nan 8.290 nan 0.000 0.536 251 Y N 1.005 121.312 120.300 0.011 0.000 2.436 251 Y HA 0.483 5.037 4.550 0.007 0.000 0.336 251 Y C 0.242 176.141 175.900 -0.003 0.000 1.049 251 Y CA -0.383 57.720 58.100 0.004 0.000 1.294 251 Y CB 1.054 39.504 38.460 -0.017 0.000 1.179 251 Y HN 0.106 nan 8.280 nan 0.000 0.520 252 V N 7.343 126.915 119.914 -0.571 0.000 2.384 252 V HA 0.612 4.736 4.120 0.006 0.000 0.287 252 V C 0.247 175.947 176.094 -0.657 0.000 1.020 252 V CA -0.718 61.348 62.300 -0.389 0.000 0.850 252 V CB 0.756 32.453 31.823 -0.210 0.000 0.987 252 V HN 0.983 nan 8.190 nan 0.000 0.436 253 A N 4.038 126.660 122.820 -0.332 0.000 2.259 253 A HA 0.739 5.063 4.320 0.006 0.000 0.278 253 A C 1.661 179.161 177.584 -0.139 0.000 1.107 253 A CA 0.350 52.288 52.037 -0.165 0.000 0.828 253 A CB 0.378 19.432 19.000 0.089 0.000 1.111 253 A HN 1.256 nan 8.150 nan 0.000 0.498 254 A N 0.300 123.072 122.820 -0.079 0.000 1.917 254 A HA -0.158 4.166 4.320 0.006 0.000 0.219 254 A C 2.346 179.886 177.584 -0.073 0.000 1.182 254 A CA 2.826 54.814 52.037 -0.081 0.000 0.633 254 A CB -1.355 17.614 19.000 -0.051 0.000 0.819 254 A HN 1.735 nan 8.150 nan 0.000 0.448 255 S N -0.953 114.718 115.700 -0.048 0.000 2.469 255 S HA 0.088 4.562 4.470 0.006 0.000 0.238 255 S C 1.569 176.139 174.600 -0.050 0.000 0.998 255 S CA 1.088 59.263 58.200 -0.042 0.000 0.957 255 S CB -0.608 62.578 63.200 -0.023 0.000 0.764 255 S HN 0.769 nan 8.310 nan 0.000 0.514 256 G N 0.639 109.400 108.800 -0.064 0.000 3.284 256 G HA2 0.365 4.329 3.960 0.006 0.000 0.236 256 G HA3 0.365 4.329 3.960 0.006 0.000 0.236 256 G C 0.340 175.192 174.900 -0.080 0.000 1.158 256 G CA -0.723 44.339 45.100 -0.063 0.000 0.774 256 G HN 0.385 nan 8.290 nan 0.000 0.545 257 R N -1.105 119.334 120.500 -0.101 0.000 2.832 257 R HA 0.672 5.016 4.340 0.006 0.000 0.271 257 R C 0.026 176.242 176.300 -0.140 0.000 0.996 257 R CA -0.424 55.596 56.100 -0.134 0.000 0.977 257 R CB 2.002 32.198 30.300 -0.173 0.000 1.168 257 R HN 0.130 nan 8.270 nan 0.000 0.482 258 G N 0.473 109.165 108.800 -0.180 0.000 3.140 258 G HA2 0.630 4.594 3.960 0.006 0.000 0.271 258 G HA3 0.630 4.594 3.960 0.006 0.000 0.271 258 G C -1.222 173.515 174.900 -0.272 0.000 1.370 258 G CA -0.524 44.468 45.100 -0.180 0.000 1.014 258 G HN 0.327 nan 8.290 nan 0.000 0.541 259 K N -1.484 118.761 120.400 -0.259 0.000 2.495 259 K HA 0.666 4.990 4.320 0.006 0.000 0.268 259 K C -1.598 174.816 176.600 -0.310 0.000 1.008 259 K CA -0.776 55.307 56.287 -0.340 0.000 0.882 259 K CB 2.791 35.143 32.500 -0.247 0.000 1.443 259 K HN 0.256 nan 8.250 nan 0.000 0.447 260 V N 0.994 120.679 119.914 -0.381 0.000 2.540 260 V HA 0.728 4.852 4.120 0.006 0.000 0.302 260 V C -1.003 175.106 176.094 0.024 0.000 1.035 260 V CA -0.726 61.464 62.300 -0.184 0.000 0.873 260 V CB 1.405 33.076 31.823 -0.253 0.000 0.992 260 V HN 0.901 nan 8.190 nan 0.000 0.428 261 A N 3.043 125.876 122.820 0.022 0.000 2.435 261 A HA 1.069 5.393 4.320 0.006 0.000 0.304 261 A C 0.010 177.375 177.584 -0.365 0.000 1.064 261 A CA 0.062 52.007 52.037 -0.153 0.000 0.727 261 A CB 2.155 21.068 19.000 -0.145 0.000 1.284 261 A HN 1.573 nan 8.150 nan 0.000 0.415 262 G N -0.613 107.584 108.800 -1.005 0.000 2.356 262 G HA2 0.567 4.530 3.960 0.006 0.000 0.281 262 G HA3 0.567 4.530 3.960 0.006 0.000 0.281 262 G C -1.154 173.175 174.900 -0.952 0.000 1.246 262 G CA 0.155 44.805 45.100 -0.750 0.000 0.889 262 G HN 1.075 nan 8.290 nan 0.000 0.486 263 T N 0.349 114.710 114.554 -0.321 0.000 2.881 263 T HA 0.734 5.088 4.350 0.006 0.000 0.290 263 T C -0.085 174.723 174.700 0.180 0.000 1.000 263 T CA 0.349 62.429 62.100 -0.033 0.000 0.978 263 T CB 1.551 70.416 68.868 -0.005 0.000 0.997 263 T HN 1.381 nan 8.240 nan 0.000 0.443 264 A N 2.567 125.525 122.820 0.231 0.000 2.306 264 A HA 0.908 5.232 4.320 0.006 0.000 0.314 264 A C 0.159 177.659 177.584 -0.140 0.000 1.164 264 A CA -0.608 51.287 52.037 -0.238 0.000 0.822 264 A CB 0.592 19.140 19.000 -0.754 0.000 1.130 264 A HN 1.079 nan 8.150 nan 0.000 0.496 265 S N 0.020 115.581 115.700 -0.231 0.000 2.570 265 S HA 0.772 5.245 4.470 0.006 0.000 0.270 265 S C 0.332 174.964 174.600 0.052 0.000 1.149 265 S CA 0.202 58.412 58.200 0.017 0.000 0.837 265 S CB 1.171 64.437 63.200 0.110 0.000 1.124 265 S HN 2.593 nan 8.310 nan 0.000 0.465 266 G N 0.098 108.941 108.800 0.072 0.000 2.259 266 G HA2 0.122 4.085 3.960 0.006 0.000 0.217 266 G HA3 0.122 4.085 3.960 0.006 0.000 0.217 266 G C 0.532 175.417 174.900 -0.025 0.000 1.001 266 G CA 0.103 45.231 45.100 0.047 0.000 0.627 266 G HN 1.759 nan 8.290 nan 0.000 0.501 267 A N 0.204 122.884 122.820 -0.234 0.000 2.251 267 A HA 0.537 4.860 4.320 0.006 0.000 0.278 267 A C 0.351 178.049 177.584 0.190 0.000 1.206 267 A CA 0.600 52.467 52.037 -0.283 0.000 0.822 267 A CB 0.044 18.485 19.000 -0.932 0.000 1.187 267 A HN 0.392 nan 8.150 nan 0.000 0.504 268 D N 0.085 120.621 120.400 0.228 0.000 2.363 268 D HA 0.103 4.747 4.640 0.006 0.000 0.263 268 D C 1.464 178.084 176.300 0.533 0.000 1.258 268 D CA 0.826 55.015 54.000 0.315 0.000 0.907 268 D CB 0.708 41.618 40.800 0.183 0.000 1.107 268 D HN 0.457 nan 8.370 nan 0.000 0.495 269 S N 1.607 117.529 115.700 0.371 0.000 2.547 269 S HA -0.159 4.314 4.470 0.006 0.000 0.235 269 S C 1.649 176.250 174.600 0.002 0.000 0.980 269 S CA 0.799 59.084 58.200 0.142 0.000 0.941 269 S CB -0.204 63.044 63.200 0.081 0.000 0.763 269 S HN 0.387 nan 8.310 nan 0.000 0.532 270 S N 0.298 116.036 115.700 0.064 0.000 2.603 270 S HA 0.346 4.820 4.470 0.006 0.000 0.220 270 S C 0.471 175.080 174.600 0.015 0.000 0.967 270 S CA -0.439 57.769 58.200 0.013 0.000 0.920 270 S CB -0.520 62.690 63.200 0.017 0.000 0.773 270 S HN 0.525 nan 8.310 nan 0.000 0.529 271 M N 1.627 121.272 119.600 0.074 0.000 2.664 271 M HA 0.457 4.941 4.480 0.006 0.000 0.314 271 M C -1.009 175.336 176.300 0.075 0.000 1.200 271 M CA -0.849 54.517 55.300 0.110 0.000 0.916 271 M CB 1.297 34.032 32.600 0.225 0.000 1.717 271 M HN -0.040 nan 8.290 nan 0.000 0.470 272 D N 0.749 121.227 120.400 0.129 0.000 2.372 272 D HA 0.166 4.810 4.640 0.006 0.000 0.243 272 D C -1.207 175.394 176.300 0.502 0.000 1.121 272 D CA 0.579 54.687 54.000 0.179 0.000 0.898 272 D CB 0.815 41.751 40.800 0.227 0.000 1.202 272 D HN 0.264 nan 8.370 nan 0.000 0.428 273 W N 1.001 122.502 121.300 0.335 0.000 2.606 273 W HA 0.484 5.147 4.660 0.006 0.000 0.332 273 W C -0.445 176.330 176.519 0.426 0.000 1.052 273 W CA -0.832 56.751 57.345 0.397 0.000 1.223 273 W CB 0.902 30.630 29.460 0.446 0.000 1.383 273 W HN -0.093 nan 8.180 nan 0.000 0.524 274 V N 3.086 123.374 119.914 0.624 0.000 2.789 274 V HA 0.579 4.703 4.120 0.006 0.000 0.311 274 V C -0.616 175.663 176.094 0.309 0.000 1.073 274 V CA -1.087 61.450 62.300 0.395 0.000 0.921 274 V CB 2.234 34.245 31.823 0.314 0.000 1.009 274 V HN 0.209 nan 8.190 nan 0.000 0.426 275 V N 3.657 123.573 119.914 0.004 0.000 2.555 275 V HA 0.532 4.656 4.120 0.006 0.000 0.302 275 V C -0.529 175.314 176.094 -0.418 0.000 1.038 275 V CA -0.547 61.497 62.300 -0.426 0.000 0.887 275 V CB 1.646 32.838 31.823 -1.052 0.000 0.991 275 V HN 0.980 nan 8.190 nan 0.000 0.434 276 H N 4.343 123.074 119.070 -0.564 0.000 2.667 276 H HA 0.437 4.996 4.556 0.006 0.000 0.353 276 H C -1.839 173.325 175.328 -0.272 0.000 1.072 276 H CA -0.839 55.123 56.048 -0.144 0.000 1.214 276 H CB 1.513 31.427 29.762 0.254 0.000 1.600 276 H HN 0.595 nan 8.280 nan 0.000 0.527 277 W N 6.103 127.613 121.300 0.350 0.000 2.702 277 W HA 0.269 4.934 4.660 0.008 0.000 0.331 277 W C -1.310 175.424 176.519 0.358 0.000 1.049 277 W CA -0.763 56.675 57.345 0.156 0.000 1.230 277 W CB 1.666 31.115 29.460 -0.018 0.000 1.408 277 W HN 0.574 nan 8.180 nan 0.000 0.492 278 Y N 0.568 121.127 120.300 0.431 0.000 2.624 278 Y HA 0.597 5.150 4.550 0.006 0.000 0.334 278 Y C -0.943 175.140 175.900 0.306 0.000 1.155 278 Y CA -1.319 57.026 58.100 0.409 0.000 1.046 278 Y CB 1.063 39.632 38.460 0.182 0.000 1.316 278 Y HN 0.456 nan 8.280 nan 0.000 0.457 279 N N -0.969 117.927 118.700 0.326 0.000 3.243 279 N HA 0.259 5.003 4.740 0.006 0.000 0.280 279 N C -0.712 174.877 175.510 0.131 0.000 1.545 279 N CA -0.636 52.452 53.050 0.063 0.000 0.854 279 N CB 0.392 38.703 38.487 -0.294 0.000 1.612 279 N HN 0.561 nan 8.380 nan 0.000 0.577 280 D N -0.617 119.814 120.400 0.052 0.000 2.309 280 D HA 0.066 4.710 4.640 0.006 0.000 0.212 280 D C 1.243 177.576 176.300 0.055 0.000 0.968 280 D CA 1.457 55.495 54.000 0.063 0.000 0.882 280 D CB -0.211 40.609 40.800 0.033 0.000 0.918 280 D HN 0.633 nan 8.370 nan 0.000 0.503 281 A N -0.481 122.361 122.820 0.037 0.000 2.063 281 A HA 0.589 4.913 4.320 0.006 0.000 0.211 281 A C 0.967 178.587 177.584 0.059 0.000 1.177 281 A CA 0.869 52.931 52.037 0.042 0.000 0.759 281 A CB 0.510 19.528 19.000 0.030 0.000 0.857 281 A HN 0.187 nan 8.150 nan 0.000 0.468 282 A N -0.663 122.227 122.820 0.116 0.000 2.601 282 A HA 0.617 4.941 4.320 0.006 0.000 0.291 282 A C -1.455 176.174 177.584 0.076 0.000 1.075 282 A CA -0.419 51.640 52.037 0.036 0.000 0.671 282 A CB 0.612 19.667 19.000 0.091 0.000 1.277 282 A HN 0.562 nan 8.150 nan 0.000 0.417 283 Q N -0.000 119.636 119.800 -0.273 0.000 2.359 283 Q HA 0.836 5.180 4.340 0.006 0.000 0.274 283 Q C -1.898 173.706 176.000 -0.660 0.000 1.074 283 Q CA -0.711 55.051 55.803 -0.068 0.000 0.810 283 Q CB 1.968 30.855 28.738 0.248 0.000 1.342 283 Q HN 0.674 nan 8.270 nan 0.000 0.427 284 Y N 0.124 120.539 120.300 0.192 0.000 2.615 284 Y HA 0.781 5.334 4.550 0.006 0.000 0.341 284 Y C -1.219 174.890 175.900 0.349 0.000 1.089 284 Y CA -0.672 57.390 58.100 -0.064 0.000 1.049 284 Y CB 1.809 40.258 38.460 -0.019 0.000 1.296 284 Y HN 0.904 nan 8.280 nan 0.000 0.470 285 W N -1.016 120.590 121.300 0.510 0.000 3.059 285 W HA 0.753 5.418 4.660 0.008 0.000 0.329 285 W C -1.706 174.988 176.519 0.292 0.000 1.246 285 W CA -1.246 56.294 57.345 0.325 0.000 1.190 285 W CB 1.169 30.613 29.460 -0.026 0.000 1.423 285 W HN 0.593 nan 8.180 nan 0.000 0.571 286 T N 0.401 115.261 114.554 0.511 0.000 2.957 286 T HA 0.443 4.796 4.350 0.006 0.000 0.336 286 T C -1.808 173.044 174.700 0.254 0.000 1.462 286 T CA -0.627 61.710 62.100 0.395 0.000 1.073 286 T CB 0.692 69.834 68.868 0.457 0.000 1.319 286 T HN 0.448 nan 8.240 nan 0.000 0.485 287 Y N 1.991 122.484 120.300 0.322 0.000 2.326 287 Y HA 0.445 4.999 4.550 0.006 0.000 0.333 287 Y C 1.712 177.795 175.900 0.305 0.000 1.240 287 Y CA 0.030 58.302 58.100 0.288 0.000 1.365 287 Y CB 1.090 39.689 38.460 0.232 0.000 1.289 287 Y HN 0.725 nan 8.280 nan 0.000 0.548 288 T N -1.338 113.524 114.554 0.515 0.000 2.912 288 T HA 0.499 4.853 4.350 0.006 0.000 0.280 288 T C 0.205 175.093 174.700 0.314 0.000 0.989 288 T CA -0.829 61.546 62.100 0.458 0.000 0.995 288 T CB 1.182 70.376 68.868 0.543 0.000 1.077 288 T HN 0.672 nan 8.240 nan 0.000 0.531 289 S N 0.635 116.477 115.700 0.236 0.000 2.661 289 S HA 0.237 4.711 4.470 0.006 0.000 0.265 289 S C 1.778 176.390 174.600 0.020 0.000 1.225 289 S CA -0.122 58.145 58.200 0.111 0.000 0.986 289 S CB 0.410 63.665 63.200 0.092 0.000 1.008 289 S HN 1.178 nan 8.310 nan 0.000 0.565 290 S N 0.486 116.150 115.700 -0.060 0.000 2.419 290 S HA -0.145 4.329 4.470 0.006 0.000 0.233 290 S C 1.790 176.305 174.600 -0.142 0.000 1.016 290 S CA 1.160 59.258 58.200 -0.171 0.000 0.974 290 S CB -1.272 61.852 63.200 -0.126 0.000 0.786 290 S HN 1.135 nan 8.310 nan 0.000 0.492 291 S N 0.247 115.938 115.700 -0.015 0.000 2.603 291 S HA 0.439 4.912 4.470 0.006 0.000 0.220 291 S C 1.621 176.317 174.600 0.159 0.000 0.967 291 S CA 0.521 58.752 58.200 0.052 0.000 0.920 291 S CB -0.566 62.665 63.200 0.051 0.000 0.773 291 S HN 1.480 nan 8.310 nan 0.000 0.529 292 G N 1.350 110.281 108.800 0.219 0.000 2.175 292 G HA2 -0.294 3.670 3.960 0.006 0.000 0.244 292 G HA3 -0.294 3.670 3.960 0.006 0.000 0.244 292 G C 0.231 175.343 174.900 0.354 0.000 0.982 292 G CA 0.175 45.544 45.100 0.448 0.000 0.641 292 G HN 1.443 nan 8.290 nan 0.000 0.527 293 S N 0.189 116.012 115.700 0.206 0.000 2.572 293 S HA 0.704 5.178 4.470 0.006 0.000 0.279 293 S C -0.102 174.635 174.600 0.229 0.000 1.341 293 S CA 0.465 58.723 58.200 0.097 0.000 1.043 293 S CB 0.960 64.176 63.200 0.026 0.000 0.887 293 S HN 1.777 nan 8.310 nan 0.000 0.516 294 F N -1.904 118.132 119.950 0.144 0.000 2.693 294 F HA 0.769 5.300 4.527 0.006 0.000 0.309 294 F C -1.074 174.824 175.800 0.164 0.000 1.129 294 F CA -0.933 57.179 58.000 0.188 0.000 0.948 294 F CB 1.357 40.509 39.000 0.254 0.000 1.315 294 F HN 0.505 nan 8.300 nan 0.000 0.447 295 T N 1.500 116.294 114.554 0.400 0.000 2.937 295 T HA 0.491 4.845 4.350 0.006 0.000 0.297 295 T C -0.541 174.319 174.700 0.267 0.000 0.991 295 T CA -0.743 61.496 62.100 0.231 0.000 0.990 295 T CB 1.386 70.299 68.868 0.076 0.000 0.991 295 T HN 0.971 nan 8.240 nan 0.000 0.440 296 S N 3.965 119.720 115.700 0.092 0.000 2.596 296 S HA 0.489 4.963 4.470 0.006 0.000 0.260 296 S C -2.482 172.004 174.600 -0.190 0.000 1.336 296 S CA -0.919 57.154 58.200 -0.212 0.000 0.993 296 S CB -0.012 62.539 63.200 -1.081 0.000 0.923 296 S HN 0.318 nan 8.310 nan 0.000 0.567 297 P HA 0.336 nan 4.420 nan 0.000 0.275 297 P C -0.893 176.197 177.300 -0.351 0.000 1.266 297 P CA -0.474 62.527 63.100 -0.165 0.000 0.793 297 P CB 0.131 31.782 31.700 -0.082 0.000 1.074 298 A N 1.338 123.992 122.820 -0.276 0.000 2.491 298 A HA 0.329 4.653 4.320 0.006 0.000 0.261 298 A C 0.055 177.338 177.584 -0.502 0.000 1.101 298 A CA 0.288 52.130 52.037 -0.324 0.000 0.772 298 A CB -0.991 17.888 19.000 -0.201 0.000 1.043 298 A HN 0.390 nan 8.150 nan 0.000 0.501 299 M N 2.542 121.749 119.600 -0.656 0.000 2.404 299 M HA 0.302 4.786 4.480 0.006 0.000 0.338 299 M C 0.094 176.187 176.300 -0.344 0.000 1.150 299 M CA -0.338 54.425 55.300 -0.896 0.000 1.016 299 M CB 1.840 33.712 32.600 -1.214 0.000 1.672 299 M HN 0.586 nan 8.290 nan 0.000 0.448 300 K N 2.205 122.568 120.400 -0.062 0.000 2.436 300 K HA 0.190 4.514 4.320 0.006 0.000 0.275 300 K C -2.402 174.271 176.600 0.123 0.000 0.999 300 K CA -1.236 55.094 56.287 0.072 0.000 0.980 300 K CB -0.165 32.449 32.500 0.189 0.000 0.919 300 K HN 0.243 nan 8.250 nan 0.000 0.484 301 P HA 0.066 nan 4.420 nan 0.000 0.269 301 P C -0.218 177.148 177.300 0.109 0.000 1.215 301 P CA 0.153 63.296 63.100 0.072 0.000 0.780 301 P CB 0.889 32.599 31.700 0.016 0.000 0.898 302 G N 0.165 109.029 108.800 0.106 0.000 2.362 302 G HA2 0.225 4.189 3.960 0.006 0.000 0.288 302 G HA3 0.225 4.189 3.960 0.006 0.000 0.288 302 G C -1.516 173.354 174.900 -0.051 0.000 1.305 302 G CA -0.639 44.436 45.100 -0.042 0.000 0.910 302 G HN 0.415 nan 8.290 nan 0.000 0.518 303 T N 0.693 115.117 114.554 -0.218 0.000 2.794 303 T HA 0.694 5.048 4.350 0.006 0.000 0.280 303 T C -1.243 173.261 174.700 -0.327 0.000 0.987 303 T CA 0.083 62.110 62.100 -0.122 0.000 0.993 303 T CB 0.935 69.754 68.868 -0.081 0.000 0.939 303 T HN 0.413 nan 8.240 nan 0.000 0.449 304 Y N 0.456 120.758 120.300 0.003 0.000 2.536 304 Y HA 0.454 5.007 4.550 0.006 0.000 0.347 304 Y C 0.844 176.679 175.900 -0.109 0.000 1.000 304 Y CA -1.034 57.055 58.100 -0.018 0.000 1.051 304 Y CB 1.651 40.195 38.460 0.139 0.000 1.259 304 Y HN 0.450 nan 8.280 nan 0.000 0.468 305 T N 3.945 118.368 114.554 -0.217 0.000 2.869 305 T HA 0.395 4.748 4.350 0.006 0.000 0.295 305 T C -0.519 173.992 174.700 -0.314 0.000 0.987 305 T CA -0.377 61.487 62.100 -0.394 0.000 1.109 305 T CB 0.253 68.608 68.868 -0.855 0.000 0.932 305 T HN 0.526 nan 8.240 nan 0.000 0.518 306 M N 4.260 123.731 119.600 -0.214 0.000 2.243 306 M HA 0.608 5.092 4.480 0.006 0.000 0.324 306 M C -1.769 174.333 176.300 -0.331 0.000 1.031 306 M CA -0.651 54.457 55.300 -0.320 0.000 0.949 306 M CB 0.977 33.472 32.600 -0.174 0.000 1.615 306 M HN 0.327 nan 8.290 nan 0.000 0.430 307 V N 5.116 124.785 119.914 -0.409 0.000 2.656 307 V HA 0.415 4.538 4.120 0.006 0.000 0.307 307 V C -1.404 174.442 176.094 -0.413 0.000 1.051 307 V CA -0.690 61.374 62.300 -0.393 0.000 0.893 307 V CB 1.930 33.486 31.823 -0.444 0.000 0.999 307 V HN 0.820 nan 8.190 nan 0.000 0.426 308 Y N 4.478 124.469 120.300 -0.514 0.000 2.328 308 Y HA 0.682 5.236 4.550 0.006 0.000 0.337 308 Y C -1.400 174.290 175.900 -0.349 0.000 0.966 308 Y CA -0.821 57.052 58.100 -0.377 0.000 1.136 308 Y CB 1.152 39.429 38.460 -0.303 0.000 1.170 308 Y HN 0.626 nan 8.280 nan 0.000 0.470 309 Y N 3.705 124.071 120.300 0.110 0.000 2.468 309 Y HA 0.283 4.837 4.550 0.006 0.000 0.342 309 Y C -0.628 175.260 175.900 -0.020 0.000 1.021 309 Y CA -1.076 57.037 58.100 0.022 0.000 1.079 309 Y CB 1.826 40.430 38.460 0.241 0.000 1.226 309 Y HN 0.514 nan 8.280 nan 0.000 0.460 310 Q N 1.432 121.314 119.800 0.137 0.000 2.347 310 Q HA 0.621 4.965 4.340 0.006 0.000 0.262 310 Q C 0.452 176.604 176.000 0.254 0.000 0.980 310 Q CA -0.354 55.580 55.803 0.219 0.000 0.867 310 Q CB 1.814 30.603 28.738 0.085 0.000 1.242 310 Q HN 0.934 nan 8.270 nan 0.000 0.453 311 G N 3.561 112.509 108.800 0.246 0.000 2.565 311 G HA2 -0.383 3.581 3.960 0.006 0.000 0.295 311 G HA3 -0.383 3.581 3.960 0.006 0.000 0.295 311 G C 0.218 175.019 174.900 -0.166 0.000 1.165 311 G CA 0.462 45.592 45.100 0.049 0.000 0.977 311 G HN 0.733 nan 8.290 nan 0.000 0.546 312 E N -0.482 119.538 120.200 -0.300 0.000 2.603 312 E HA 0.282 4.636 4.350 0.006 0.000 0.211 312 E C -0.502 176.132 176.600 0.057 0.000 0.995 312 E CA -0.299 55.728 56.400 -0.621 0.000 0.990 312 E CB 0.855 30.015 29.700 -0.901 0.000 1.036 312 E HN 0.392 nan 8.360 nan 0.000 0.475 313 Y N 1.780 122.163 120.300 0.139 0.000 2.341 313 Y HA 0.405 4.959 4.550 0.006 0.000 0.340 313 Y C -0.129 175.914 175.900 0.239 0.000 0.997 313 Y CA -1.060 57.165 58.100 0.208 0.000 1.149 313 Y CB 0.664 39.216 38.460 0.154 0.000 1.171 313 Y HN -0.046 nan 8.280 nan 0.000 0.494 314 A N 5.545 128.283 122.820 -0.136 0.000 2.451 314 A HA 0.382 4.706 4.320 0.006 0.000 0.266 314 A C 0.194 177.606 177.584 -0.287 0.000 1.119 314 A CA -0.250 51.622 52.037 -0.275 0.000 0.786 314 A CB 0.109 18.912 19.000 -0.329 0.000 1.061 314 A HN 0.817 nan 8.150 nan 0.000 0.503 315 V N 1.556 121.316 119.914 -0.256 0.000 3.431 315 V HA 0.430 4.553 4.120 0.006 0.000 0.253 315 V C 0.996 176.970 176.094 -0.199 0.000 1.184 315 V CA 1.285 63.457 62.300 -0.214 0.000 1.104 315 V CB -0.728 30.808 31.823 -0.479 0.000 0.799 315 V HN 1.157 nan 8.190 nan 0.000 0.462 316 A N -0.853 121.851 122.820 -0.194 0.000 2.604 316 A HA 0.756 5.080 4.320 0.006 0.000 0.295 316 A C -0.651 176.857 177.584 -0.127 0.000 1.067 316 A CA -0.287 51.689 52.037 -0.103 0.000 0.683 316 A CB 1.690 20.697 19.000 0.011 0.000 1.281 316 A HN 0.049 nan 8.150 nan 0.000 0.407 317 T N 1.098 115.588 114.554 -0.107 0.000 2.909 317 T HA 0.834 5.188 4.350 0.006 0.000 0.299 317 T C -0.131 174.518 174.700 -0.085 0.000 1.073 317 T CA 0.102 62.129 62.100 -0.121 0.000 0.999 317 T CB 1.663 70.463 68.868 -0.115 0.000 1.098 317 T HN 1.737 nan 8.240 nan 0.000 0.477 318 S N 0.712 116.359 115.700 -0.088 0.000 2.843 318 S HA 0.882 5.356 4.470 0.006 0.000 0.301 318 S C -1.025 173.548 174.600 -0.045 0.000 1.206 318 S CA -0.819 57.351 58.200 -0.049 0.000 0.875 318 S CB 1.791 64.979 63.200 -0.020 0.000 1.248 318 S HN 0.686 nan 8.310 nan 0.000 0.555 319 S N -0.805 114.892 115.700 -0.004 0.000 2.548 319 S HA 0.845 5.319 4.470 0.006 0.000 0.286 319 S C -1.580 173.066 174.600 0.076 0.000 1.098 319 S CA -0.413 57.798 58.200 0.018 0.000 0.930 319 S CB 1.455 64.652 63.200 -0.005 0.000 1.070 319 S HN 1.579 nan 8.310 nan 0.000 0.480 320 V N 2.935 122.927 119.914 0.131 0.000 3.048 320 V HA 0.716 4.840 4.120 0.006 0.000 0.303 320 V C -1.143 175.047 176.094 0.160 0.000 1.214 320 V CA -0.244 62.147 62.300 0.150 0.000 0.984 320 V CB 2.392 34.346 31.823 0.219 0.000 1.054 320 V HN 0.957 nan 8.190 nan 0.000 0.430 321 T N 4.494 119.110 114.554 0.104 0.000 2.829 321 T HA 0.711 5.065 4.350 0.006 0.000 0.280 321 T C -0.852 173.884 174.700 0.060 0.000 0.999 321 T CA -0.368 61.788 62.100 0.093 0.000 0.983 321 T CB 1.619 70.513 68.868 0.043 0.000 0.968 321 T HN 0.589 nan 8.240 nan 0.000 0.446 322 V N 2.597 122.556 119.914 0.076 0.000 2.555 322 V HA 0.637 4.761 4.120 0.006 0.000 0.302 322 V C -0.146 175.947 176.094 -0.002 0.000 1.038 322 V CA -0.647 61.650 62.300 -0.005 0.000 0.887 322 V CB 2.093 33.876 31.823 -0.067 0.000 0.991 322 V HN 0.964 nan 8.190 nan 0.000 0.434 323 S N 2.282 117.961 115.700 -0.035 0.000 2.536 323 S HA 0.764 5.238 4.470 0.006 0.000 0.298 323 S C 0.086 174.656 174.600 -0.051 0.000 1.083 323 S CA -0.459 57.723 58.200 -0.031 0.000 0.995 323 S CB 1.846 65.031 63.200 -0.026 0.000 1.058 323 S HN 1.098 nan 8.310 nan 0.000 0.488 324 A N 1.015 123.808 122.820 -0.044 0.000 2.520 324 A HA 0.504 4.828 4.320 0.006 0.000 0.245 324 A C 1.456 179.008 177.584 -0.054 0.000 1.072 324 A CA 0.499 52.503 52.037 -0.055 0.000 0.761 324 A CB -1.084 17.890 19.000 -0.043 0.000 1.004 324 A HN 1.945 nan 8.150 nan 0.000 0.499 325 G N 0.707 109.468 108.800 -0.065 0.000 2.162 325 G HA2 -0.127 3.837 3.960 0.006 0.000 0.260 325 G HA3 -0.127 3.837 3.960 0.006 0.000 0.260 325 G C 0.401 175.267 174.900 -0.057 0.000 0.976 325 G CA 0.879 45.945 45.100 -0.057 0.000 0.655 325 G HN 1.948 nan 8.290 nan 0.000 0.533 326 S N -1.109 114.551 115.700 -0.066 0.000 2.599 326 S HA 0.787 5.261 4.470 0.006 0.000 0.294 326 S C -0.276 174.274 174.600 -0.082 0.000 1.094 326 S CA 0.493 58.655 58.200 -0.063 0.000 0.931 326 S CB 2.037 65.208 63.200 -0.049 0.000 1.093 326 S HN 0.521 nan 8.310 nan 0.000 0.488 327 T N 3.137 117.647 114.554 -0.074 0.000 2.770 327 T HA 0.459 4.812 4.350 0.006 0.000 0.283 327 T C -0.658 174.002 174.700 -0.067 0.000 0.988 327 T CA -0.277 61.770 62.100 -0.087 0.000 0.957 327 T CB 1.169 69.989 68.868 -0.081 0.000 0.930 327 T HN 0.626 nan 8.240 nan 0.000 0.443 328 T N 3.732 118.245 114.554 -0.069 0.000 2.780 328 T HA 0.291 4.645 4.350 0.006 0.000 0.294 328 T C 0.466 175.157 174.700 -0.014 0.000 0.949 328 T CA -0.324 61.756 62.100 -0.034 0.000 1.074 328 T CB 0.563 69.417 68.868 -0.023 0.000 0.910 328 T HN 0.451 nan 8.240 nan 0.000 0.501 329 T N 4.606 119.154 114.554 -0.009 0.000 2.749 329 T HA 0.451 4.805 4.350 0.006 0.000 0.295 329 T C 0.092 174.811 174.700 0.032 0.000 0.936 329 T CA -0.473 61.621 62.100 -0.009 0.000 1.060 329 T CB 0.328 69.181 68.868 -0.025 0.000 0.904 329 T HN 0.416 nan 8.240 nan 0.000 0.500 330 K N 3.636 124.081 120.400 0.074 0.000 2.619 330 K HA 0.316 4.640 4.320 0.006 0.000 0.251 330 K C -0.877 175.840 176.600 0.195 0.000 0.987 330 K CA -0.422 55.948 56.287 0.138 0.000 0.844 330 K CB 0.874 33.497 32.500 0.205 0.000 1.237 330 K HN 0.548 nan 8.250 nan 0.000 0.447 331 N N 2.953 121.726 118.700 0.121 0.000 2.458 331 N HA 0.618 5.362 4.740 0.006 0.000 0.271 331 N C -0.969 174.608 175.510 0.112 0.000 1.210 331 N CA -0.861 52.264 53.050 0.125 0.000 0.978 331 N CB 1.241 39.757 38.487 0.049 0.000 1.206 331 N HN 0.487 nan 8.380 nan 0.000 0.536 332 I N -0.068 120.533 120.570 0.051 0.000 2.775 332 I HA 0.379 4.553 4.170 0.006 0.000 0.295 332 I C -1.473 174.585 176.117 -0.098 0.000 1.287 332 I CA -0.214 61.063 61.300 -0.037 0.000 1.029 332 I CB 1.550 39.486 38.000 -0.107 0.000 1.282 332 I HN 0.737 nan 8.210 nan 0.000 0.426 333 S N 4.413 120.120 115.700 0.013 0.000 2.550 333 S HA 1.025 5.498 4.470 0.006 0.000 0.270 333 S C -0.722 173.950 174.600 0.120 0.000 1.145 333 S CA -0.169 58.082 58.200 0.084 0.000 0.852 333 S CB 1.975 65.199 63.200 0.039 0.000 1.119 333 S HN 1.297 nan 8.310 nan 0.000 0.465 334 G N 0.304 109.174 108.800 0.118 0.000 2.356 334 G HA2 0.664 4.628 3.960 0.006 0.000 0.294 334 G HA3 0.664 4.628 3.960 0.006 0.000 0.294 334 G C -1.098 173.734 174.900 -0.113 0.000 1.423 334 G CA -0.052 45.036 45.100 -0.021 0.000 0.806 334 G HN 1.969 nan 8.290 nan 0.000 0.527 335 S N -1.887 113.735 115.700 -0.129 0.000 2.588 335 S HA 0.700 5.173 4.470 0.006 0.000 0.269 335 S C -1.150 173.359 174.600 -0.152 0.000 1.157 335 S CA -0.735 57.376 58.200 -0.148 0.000 0.824 335 S CB 1.622 64.764 63.200 -0.096 0.000 1.126 335 S HN 1.319 nan 8.310 nan 0.000 0.464 336 V N 2.076 121.881 119.914 -0.182 0.000 2.408 336 V HA 0.386 4.510 4.120 0.006 0.000 0.267 336 V C -0.062 175.861 176.094 -0.284 0.000 1.047 336 V CA -0.174 61.965 62.300 -0.268 0.000 0.937 336 V CB 0.343 31.911 31.823 -0.424 0.000 0.999 336 V HN 0.785 nan 8.190 nan 0.000 0.472 337 K N 3.428 123.652 120.400 -0.294 0.000 2.182 337 K HA 0.649 4.972 4.320 0.006 0.000 0.262 337 K C 0.491 176.822 176.600 -0.449 0.000 0.957 337 K CA -0.436 55.674 56.287 -0.294 0.000 0.842 337 K CB 2.162 34.542 32.500 -0.201 0.000 1.099 337 K HN 0.831 nan 8.250 nan 0.000 0.438 338 T N -1.462 112.752 114.554 -0.565 0.000 3.212 338 T HA 0.600 4.954 4.350 0.006 0.000 0.157 338 T C 0.743 174.883 174.700 -0.933 0.000 0.908 338 T CA 0.201 61.613 62.100 -1.146 0.000 0.954 338 T CB 0.504 68.582 68.868 -1.316 0.000 1.709 338 T HN 0.638 nan 8.240 nan 0.000 0.335 339 G N 0.470 108.898 108.800 -0.620 0.000 2.393 339 G HA2 0.439 4.403 3.960 0.006 0.000 0.264 339 G HA3 0.439 4.403 3.960 0.006 0.000 0.264 339 G C -1.392 173.497 174.900 -0.017 0.000 1.221 339 G CA -0.252 44.774 45.100 -0.123 0.000 0.912 339 G HN 0.508 nan 8.290 nan 0.000 0.483 340 T N 2.114 116.718 114.554 0.084 0.000 2.738 340 T HA 0.488 4.841 4.350 0.006 0.000 0.293 340 T C 0.217 174.979 174.700 0.102 0.000 0.913 340 T CA 0.312 62.451 62.100 0.066 0.000 1.103 340 T CB 0.540 69.444 68.868 0.060 0.000 0.880 340 T HN 0.509 nan 8.240 nan 0.000 0.526 341 T N 4.812 119.407 114.554 0.068 0.000 2.814 341 T HA 0.255 4.608 4.350 0.006 0.000 0.297 341 T C 1.604 176.329 174.700 0.041 0.000 0.956 341 T CA -0.420 61.718 62.100 0.064 0.000 1.123 341 T CB 0.578 69.470 68.868 0.039 0.000 0.902 341 T HN 0.449 nan 8.240 nan 0.000 0.528 342 I N 1.975 122.536 120.570 -0.015 0.000 2.429 342 I HA 0.201 4.375 4.170 0.006 0.000 0.247 342 I C 0.429 176.604 176.117 0.098 0.000 1.099 342 I CA 0.733 62.048 61.300 0.025 0.000 1.422 342 I CB 0.192 38.180 38.000 -0.020 0.000 1.112 342 I HN 0.655 nan 8.210 nan 0.000 0.430 343 F N -0.366 119.559 119.950 -0.041 0.000 2.668 343 F HA 0.652 5.183 4.527 0.006 0.000 0.309 343 F C -0.984 174.795 175.800 -0.035 0.000 1.117 343 F CA -1.165 56.813 58.000 -0.037 0.000 0.951 343 F CB 1.427 40.387 39.000 -0.066 0.000 1.323 343 F HN -0.356 nan 8.300 nan 0.000 0.451 344 K N 3.090 123.660 120.400 0.284 0.000 2.513 344 K HA 0.656 4.980 4.320 0.006 0.000 0.251 344 K C -2.153 174.501 176.600 0.090 0.000 0.939 344 K CA -0.636 55.716 56.287 0.108 0.000 0.793 344 K CB 2.138 34.647 32.500 0.015 0.000 1.241 344 K HN 0.846 nan 8.250 nan 0.000 0.431 345 I N 4.243 124.778 120.570 -0.059 0.000 2.382 345 I HA 0.466 4.639 4.170 0.006 0.000 0.285 345 I C 0.461 176.443 176.117 -0.226 0.000 1.007 345 I CA -0.238 60.914 61.300 -0.246 0.000 1.142 345 I CB 1.353 38.941 38.000 -0.688 0.000 1.289 345 I HN 0.990 nan 8.210 nan 0.000 0.453 346 G N 5.557 114.246 108.800 -0.185 0.000 2.660 346 G HA2 -0.110 3.854 3.960 0.006 0.000 0.215 346 G HA3 -0.110 3.854 3.960 0.006 0.000 0.215 346 G C -0.934 173.729 174.900 -0.394 0.000 1.345 346 G CA -0.784 44.100 45.100 -0.360 0.000 0.877 346 G HN 0.533 nan 8.290 nan 0.000 0.549 347 E N -1.245 118.676 120.200 -0.464 0.000 2.343 347 E HA 0.403 4.757 4.350 0.006 0.000 0.270 347 E C -0.947 175.366 176.600 -0.478 0.000 0.895 347 E CA -0.744 55.413 56.400 -0.405 0.000 0.767 347 E CB 1.386 30.942 29.700 -0.241 0.000 1.248 347 E HN 0.510 nan 8.360 nan 0.000 0.440 348 W N 2.653 123.831 121.300 -0.202 0.000 1.836 348 W HA 0.105 4.769 4.660 0.006 0.000 0.449 348 W C 0.298 176.675 176.519 -0.237 0.000 0.787 348 W CA -0.083 57.059 57.345 -0.337 0.000 1.729 348 W CB 0.138 29.213 29.460 -0.642 0.000 1.802 348 W HN 0.391 nan 8.180 nan 0.000 0.257 349 D N -0.565 119.864 120.400 0.048 0.000 2.540 349 D HA 0.139 4.782 4.640 0.006 0.000 0.229 349 D C 1.551 177.913 176.300 0.104 0.000 1.250 349 D CA -0.119 53.926 54.000 0.075 0.000 0.817 349 D CB 0.041 40.817 40.800 -0.040 0.000 1.060 349 D HN 0.307 nan 8.370 nan 0.000 0.508 350 G N 0.343 109.290 108.800 0.244 0.000 2.203 350 G HA2 -0.307 3.656 3.960 0.006 0.000 0.263 350 G HA3 -0.307 3.656 3.960 0.006 0.000 0.263 350 G C -0.081 174.876 174.900 0.096 0.000 1.012 350 G CA 0.633 45.861 45.100 0.214 0.000 0.749 350 G HN 0.518 nan 8.290 nan 0.000 0.512 351 Q N -1.191 118.606 119.800 -0.004 0.000 2.501 351 Q HA 0.487 4.830 4.340 0.006 0.000 0.288 351 Q C -2.498 173.420 176.000 -0.136 0.000 1.051 351 Q CA -1.873 53.826 55.803 -0.172 0.000 0.788 351 Q CB 2.859 31.391 28.738 -0.344 0.000 1.469 351 Q HN 0.078 nan 8.270 nan 0.000 0.416 352 P HA -0.003 nan 4.420 nan 0.000 0.254 352 P C -0.304 176.839 177.300 -0.262 0.000 1.494 352 P CA 0.028 63.181 63.100 0.087 0.000 0.961 352 P CB -0.341 31.519 31.700 0.267 0.000 1.493 353 T N -2.324 111.996 114.554 -0.390 0.000 2.866 353 T HA 0.291 4.644 4.350 0.006 0.000 0.293 353 T C 1.477 175.875 174.700 -0.503 0.000 1.005 353 T CA 0.765 62.640 62.100 -0.376 0.000 1.162 353 T CB -0.145 68.540 68.868 -0.304 0.000 0.968 353 T HN 0.331 nan 8.240 nan 0.000 0.530 354 G N 1.867 110.471 108.800 -0.327 0.000 2.241 354 G HA2 -0.218 3.746 3.960 0.006 0.000 0.244 354 G HA3 -0.218 3.746 3.960 0.006 0.000 0.244 354 G C -0.050 174.750 174.900 -0.167 0.000 0.998 354 G CA -0.243 44.687 45.100 -0.284 0.000 0.621 354 G HN 0.681 nan 8.290 nan 0.000 0.519 355 F N 1.293 121.211 119.950 -0.054 0.000 2.403 355 F HA 0.592 5.123 4.527 0.006 0.000 0.320 355 F C 1.278 177.062 175.800 -0.027 0.000 1.176 355 F CA -1.105 56.890 58.000 -0.008 0.000 1.206 355 F CB 0.433 39.463 39.000 0.051 0.000 1.235 355 F HN 0.169 nan 8.300 nan 0.000 0.565 356 R N 2.045 122.661 120.500 0.194 0.000 2.538 356 R HA -0.048 4.295 4.340 0.006 0.000 0.282 356 R C 0.295 176.524 176.300 -0.118 0.000 1.009 356 R CA 0.469 56.560 56.100 -0.015 0.000 1.063 356 R CB -0.199 30.046 30.300 -0.092 0.000 0.945 356 R HN 0.770 nan 8.270 nan 0.000 0.414 357 N N 1.320 119.909 118.700 -0.184 0.000 2.936 357 N HA -0.277 4.467 4.740 0.006 0.000 0.236 357 N C 0.579 176.046 175.510 -0.072 0.000 0.930 357 N CA 1.402 54.316 53.050 -0.227 0.000 0.966 357 N CB -1.335 36.811 38.487 -0.568 0.000 1.090 357 N HN 0.694 nan 8.380 nan 0.000 0.592 358 A N 0.385 123.200 122.820 -0.008 0.000 1.902 358 A HA 0.179 4.503 4.320 0.006 0.000 0.217 358 A C 2.420 179.974 177.584 -0.051 0.000 1.181 358 A CA 2.644 54.684 52.037 0.004 0.000 0.623 358 A CB -0.721 18.276 19.000 -0.005 0.000 0.818 358 A HN 0.563 nan 8.150 nan 0.000 0.443 359 A N 0.012 122.792 122.820 -0.067 0.000 1.898 359 A HA -0.205 4.119 4.320 0.006 0.000 0.216 359 A C 1.918 179.457 177.584 -0.076 0.000 1.181 359 A CA 1.738 53.733 52.037 -0.071 0.000 0.620 359 A CB -0.837 18.126 19.000 -0.062 0.000 0.819 359 A HN 0.704 nan 8.150 nan 0.000 0.442 360 N N -0.771 117.878 118.700 -0.084 0.000 2.244 360 N HA -0.172 4.571 4.740 0.006 0.000 0.183 360 N C 1.985 177.416 175.510 -0.132 0.000 1.016 360 N CA 0.916 53.903 53.050 -0.106 0.000 0.866 360 N CB -0.105 38.315 38.487 -0.112 0.000 0.980 360 N HN 0.506 nan 8.380 nan 0.000 0.430 361 Q N 1.212 120.965 119.800 -0.078 0.000 2.234 361 Q HA -0.133 4.211 4.340 0.006 0.000 0.206 361 Q C 1.714 177.649 176.000 -0.107 0.000 0.980 361 Q CA 1.020 56.787 55.803 -0.060 0.000 0.869 361 Q CB -0.051 28.728 28.738 0.069 0.000 0.912 361 Q HN 0.508 nan 8.270 nan 0.000 0.436 362 L N -0.041 121.125 121.223 -0.094 0.000 2.376 362 L HA -0.067 4.277 4.340 0.006 0.000 0.219 362 L C 1.553 178.307 176.870 -0.192 0.000 1.133 362 L CA 0.668 55.457 54.840 -0.085 0.000 0.816 362 L CB -0.028 41.982 42.059 -0.081 0.000 0.933 362 L HN 0.008 nan 8.230 nan 0.000 0.449 363 R N -0.338 119.967 120.500 -0.326 0.000 2.549 363 R HA 0.374 4.717 4.340 0.006 0.000 0.361 363 R C -0.162 175.708 176.300 -0.717 0.000 0.969 363 R CA 0.141 56.009 56.100 -0.387 0.000 1.158 363 R CB 0.742 30.940 30.300 -0.170 0.000 1.456 363 R HN 0.313 nan 8.270 nan 0.000 0.540 364 M N -2.550 116.453 119.600 -0.994 0.000 2.732 364 M HA 0.405 4.889 4.480 0.006 0.000 0.272 364 M C -1.153 174.801 176.300 -0.577 0.000 1.203 364 M CA -0.892 53.915 55.300 -0.823 0.000 0.841 364 M CB 2.461 34.897 32.600 -0.274 0.000 1.685 364 M HN -0.142 nan 8.290 nan 0.000 0.492 365 H N 1.135 120.070 119.070 -0.225 0.000 2.615 365 H HA 0.306 4.866 4.556 0.006 0.000 0.363 365 H C -2.160 173.073 175.328 -0.158 0.000 1.148 365 H CA -0.763 55.249 56.048 -0.061 0.000 1.401 365 H CB 1.752 31.540 29.762 0.043 0.000 1.461 365 H HN 0.443 nan 8.280 nan 0.000 0.588 366 P HA -0.145 nan 4.420 nan 0.000 0.221 366 P C 1.241 178.245 177.300 -0.493 0.000 1.145 366 P CA 1.615 64.352 63.100 -0.606 0.000 0.795 366 P CB 0.157 30.974 31.700 -1.472 0.000 0.775 367 S N -2.595 112.932 115.700 -0.288 0.000 2.562 367 S HA -0.032 4.442 4.470 0.006 0.000 0.221 367 S C 0.903 175.577 174.600 0.123 0.000 0.975 367 S CA -0.159 58.094 58.200 0.089 0.000 0.918 367 S CB -0.895 62.482 63.200 0.296 0.000 0.772 367 S HN 0.067 nan 8.310 nan 0.000 0.531 368 D N 2.703 123.158 120.400 0.092 0.000 2.488 368 D HA 0.011 4.655 4.640 0.006 0.000 0.238 368 D C 1.349 177.675 176.300 0.043 0.000 1.138 368 D CA 0.729 54.766 54.000 0.060 0.000 0.873 368 D CB 1.366 42.183 40.800 0.028 0.000 1.183 368 D HN 0.413 nan 8.370 nan 0.000 0.458 369 S N 3.917 119.638 115.700 0.035 0.000 2.469 369 S HA -0.153 4.321 4.470 0.006 0.000 0.238 369 S C 1.530 176.128 174.600 -0.003 0.000 0.998 369 S CA 0.649 58.862 58.200 0.023 0.000 0.957 369 S CB 0.002 63.214 63.200 0.020 0.000 0.764 369 S HN 0.521 nan 8.310 nan 0.000 0.514 370 R N -0.019 120.473 120.500 -0.014 0.000 2.276 370 R HA 0.255 4.598 4.340 0.006 0.000 0.203 370 R C 0.419 176.677 176.300 -0.071 0.000 1.017 370 R CA 0.236 56.315 56.100 -0.036 0.000 1.010 370 R CB -0.150 30.131 30.300 -0.032 0.000 0.900 370 R HN 0.424 nan 8.270 nan 0.000 0.469 371 M N 0.634 120.186 119.600 -0.081 0.000 2.240 371 M HA 0.089 4.573 4.480 0.006 0.000 0.333 371 M C 0.463 176.641 176.300 -0.204 0.000 1.110 371 M CA 0.477 55.675 55.300 -0.169 0.000 1.173 371 M CB 1.287 33.789 32.600 -0.164 0.000 1.458 371 M HN -0.080 nan 8.290 nan 0.000 0.458 372 S N 1.014 116.537 115.700 -0.296 0.000 2.632 372 S HA 0.137 4.611 4.470 0.006 0.000 0.267 372 S C 0.208 174.602 174.600 -0.345 0.000 1.276 372 S CA -0.614 57.432 58.200 -0.256 0.000 0.998 372 S CB 1.022 64.082 63.200 -0.233 0.000 0.953 372 S HN 0.721 nan 8.310 nan 0.000 0.547 373 S N 0.162 115.742 115.700 -0.200 0.000 2.563 373 S HA -0.014 4.459 4.470 0.006 0.000 0.294 373 S C 0.489 174.990 174.600 -0.166 0.000 1.279 373 S CA -0.089 58.036 58.200 -0.125 0.000 1.069 373 S CB -0.109 63.065 63.200 -0.044 0.000 0.828 373 S HN 0.674 nan 8.310 nan 0.000 0.497 374 W N 4.384 125.696 121.300 0.021 0.000 2.518 374 W HA 0.294 4.958 4.660 0.006 0.000 0.273 374 W C 1.626 178.147 176.519 0.002 0.000 1.247 374 W CA 0.776 58.146 57.345 0.041 0.000 1.288 374 W CB -0.293 29.231 29.460 0.107 0.000 1.107 374 W HN 1.179 nan 8.180 nan 0.000 0.586 375 G N -1.146 107.764 108.800 0.183 0.000 2.337 375 G HA2 -0.135 3.829 3.960 0.006 0.000 0.197 375 G HA3 -0.135 3.829 3.960 0.006 0.000 0.197 375 G C -2.724 172.218 174.900 0.070 0.000 1.238 375 G CA -1.317 43.833 45.100 0.083 0.000 1.119 375 G HN -0.279 nan 8.290 nan 0.000 0.514 376 P HA 0.411 nan 4.420 nan 0.000 0.261 376 P C -0.117 177.176 177.300 -0.011 0.000 1.173 376 P CA 0.312 63.417 63.100 0.007 0.000 0.760 376 P CB 0.249 31.949 31.700 -0.001 0.000 0.783 377 L N 2.457 123.653 121.223 -0.045 0.000 2.330 377 L HA 0.535 4.878 4.340 0.006 0.000 0.271 377 L C 0.393 177.227 176.870 -0.061 0.000 1.013 377 L CA -0.510 54.293 54.840 -0.061 0.000 0.816 377 L CB 1.949 43.950 42.059 -0.098 0.000 1.287 377 L HN 0.199 nan 8.230 nan 0.000 0.435 378 T N 0.700 115.238 114.554 -0.026 0.000 2.791 378 T HA 0.324 4.678 4.350 0.006 0.000 0.288 378 T C -1.220 173.507 174.700 0.045 0.000 0.999 378 T CA -0.288 61.816 62.100 0.006 0.000 0.952 378 T CB 0.596 69.463 68.868 -0.000 0.000 0.938 378 T HN 0.295 nan 8.240 nan 0.000 0.444 379 Y N 2.926 123.198 120.300 -0.047 0.000 2.328 379 Y HA 0.500 5.053 4.550 0.006 0.000 0.337 379 Y C -0.143 175.747 175.900 -0.018 0.000 1.008 379 Y CA -0.534 57.563 58.100 -0.005 0.000 1.129 379 Y CB 1.072 39.599 38.460 0.110 0.000 1.185 379 Y HN 0.490 nan 8.280 nan 0.000 0.476 380 T N 6.521 120.876 114.554 -0.331 0.000 2.772 380 T HA 0.291 4.645 4.350 0.006 0.000 0.288 380 T C -0.694 173.779 174.700 -0.379 0.000 0.994 380 T CA -0.589 61.376 62.100 -0.226 0.000 0.951 380 T CB 0.659 69.433 68.868 -0.157 0.000 0.933 380 T HN 0.474 nan 8.240 nan 0.000 0.447 381 V N 3.753 123.564 119.914 -0.170 0.000 2.493 381 V HA 0.364 4.487 4.120 0.006 0.000 0.292 381 V C 1.556 177.602 176.094 -0.080 0.000 1.016 381 V CA 1.597 63.836 62.300 -0.103 0.000 1.097 381 V CB 0.154 31.929 31.823 -0.080 0.000 0.947 381 V HN 1.266 nan 8.190 nan 0.000 0.479 382 G N 4.087 112.835 108.800 -0.086 0.000 2.213 382 G HA2 -0.249 3.715 3.960 0.006 0.000 0.226 382 G HA3 -0.249 3.715 3.960 0.006 0.000 0.226 382 G C 0.821 175.668 174.900 -0.090 0.000 0.992 382 G CA 0.495 45.564 45.100 -0.051 0.000 0.632 382 G HN 0.702 nan 8.290 nan 0.000 0.511 383 S N -0.562 115.040 115.700 -0.163 0.000 2.830 383 S HA 0.391 4.864 4.470 0.006 0.000 0.249 383 S C 1.043 175.519 174.600 -0.206 0.000 1.084 383 S CA 0.740 58.848 58.200 -0.153 0.000 0.852 383 S CB 0.508 63.627 63.200 -0.135 0.000 0.802 383 S HN 0.474 nan 8.310 nan 0.000 0.481 384 S N 2.007 117.481 115.700 -0.377 0.000 2.580 384 S HA 0.686 5.159 4.470 0.006 0.000 0.274 384 S C 0.153 174.586 174.600 -0.277 0.000 1.329 384 S CA -0.491 57.456 58.200 -0.422 0.000 1.036 384 S CB 1.132 63.822 63.200 -0.849 0.000 0.919 384 S HN 0.556 nan 8.310 nan 0.000 0.515 385 A N 1.498 124.271 122.820 -0.079 0.000 2.279 385 A HA 0.527 4.851 4.320 0.006 0.000 0.303 385 A C 1.026 178.743 177.584 0.222 0.000 1.108 385 A CA -0.612 51.451 52.037 0.042 0.000 0.830 385 A CB 0.082 19.094 19.000 0.020 0.000 1.106 385 A HN 0.780 nan 8.150 nan 0.000 0.493 386 L N 1.485 122.846 121.223 0.229 0.000 2.127 386 L HA -0.118 4.225 4.340 0.006 0.000 0.211 386 L C 2.387 179.425 176.870 0.280 0.000 1.089 386 L CA 2.939 57.954 54.840 0.291 0.000 0.757 386 L CB -0.771 41.358 42.059 0.117 0.000 0.899 386 L HN 0.850 nan 8.230 nan 0.000 0.434 387 T N -4.580 110.067 114.554 0.155 0.000 3.227 387 T HA -0.031 4.322 4.350 0.006 0.000 0.257 387 T C 1.004 175.760 174.700 0.095 0.000 1.162 387 T CA 0.732 62.894 62.100 0.104 0.000 1.051 387 T CB -0.511 68.374 68.868 0.027 0.000 0.953 387 T HN 0.318 nan 8.240 nan 0.000 0.535 388 D N -0.149 120.354 120.400 0.172 0.000 2.398 388 D HA 0.228 4.872 4.640 0.006 0.000 0.210 388 D C -0.437 175.979 176.300 0.194 0.000 1.094 388 D CA -0.221 53.860 54.000 0.136 0.000 0.839 388 D CB 0.185 41.047 40.800 0.104 0.000 0.963 388 D HN 0.449 nan 8.370 nan 0.000 0.506 389 F N 3.412 123.415 119.950 0.089 0.000 2.405 389 F HA 0.306 4.836 4.527 0.006 0.000 0.355 389 F C -2.141 173.537 175.800 -0.205 0.000 1.121 389 F CA -2.537 55.374 58.000 -0.147 0.000 1.112 389 F CB 1.400 40.134 39.000 -0.444 0.000 1.126 389 F HN -0.269 nan 8.300 nan 0.000 0.481 390 P HA -0.073 nan 4.420 nan 0.000 0.268 390 P C 0.176 177.492 177.300 0.027 0.000 1.204 390 P CA -0.134 62.898 63.100 -0.113 0.000 0.768 390 P CB 0.848 32.526 31.700 -0.037 0.000 0.842 391 M N 2.305 122.052 119.600 0.244 0.000 2.374 391 M HA 0.163 4.647 4.480 0.006 0.000 0.264 391 M C 0.470 177.015 176.300 0.409 0.000 1.067 391 M CA 1.328 56.843 55.300 0.359 0.000 1.103 391 M CB -0.556 32.270 32.600 0.378 0.000 1.402 391 M HN 0.273 nan 8.290 nan 0.000 0.444 392 A N -0.292 122.756 122.820 0.381 0.000 2.572 392 A HA 0.783 5.107 4.320 0.006 0.000 0.295 392 A C -1.338 176.127 177.584 -0.199 0.000 1.072 392 A CA -0.703 51.305 52.037 -0.047 0.000 0.691 392 A CB 1.697 20.469 19.000 -0.381 0.000 1.291 392 A HN 0.266 nan 8.150 nan 0.000 0.404 393 V N 1.732 121.251 119.914 -0.658 0.000 2.487 393 V HA 0.807 4.931 4.120 0.006 0.000 0.298 393 V C -1.738 173.933 176.094 -0.705 0.000 1.028 393 V CA -0.709 61.296 62.300 -0.491 0.000 0.860 393 V CB 1.008 32.604 31.823 -0.378 0.000 0.991 393 V HN 0.683 nan 8.190 nan 0.000 0.427 394 F N 5.175 124.959 119.950 -0.278 0.000 2.458 394 F HA 0.505 5.036 4.527 0.006 0.000 0.336 394 F C 1.200 176.890 175.800 -0.184 0.000 1.114 394 F CA -0.652 57.203 58.000 -0.242 0.000 0.987 394 F CB 1.976 40.803 39.000 -0.289 0.000 1.130 394 F HN 0.516 nan 8.300 nan 0.000 0.458 395 K N 0.687 121.100 120.400 0.020 0.000 2.160 395 K HA -0.147 4.177 4.320 0.006 0.000 0.206 395 K C 0.745 177.336 176.600 -0.016 0.000 1.047 395 K CA 1.746 58.030 56.287 -0.006 0.000 0.930 395 K CB 0.029 32.529 32.500 -0.000 0.000 0.720 395 K HN 0.624 nan 8.250 nan 0.000 0.450 396 S N -0.497 115.185 115.700 -0.030 0.000 2.664 396 S HA 0.140 4.614 4.470 0.006 0.000 0.245 396 S C 0.591 175.095 174.600 -0.161 0.000 1.019 396 S CA -0.559 57.590 58.200 -0.086 0.000 0.996 396 S CB 1.238 64.381 63.200 -0.094 0.000 0.878 396 S HN 0.054 nan 8.310 nan 0.000 0.493 397 V N 1.713 121.535 119.914 -0.153 0.000 3.054 397 V HA 0.182 4.306 4.120 0.006 0.000 0.227 397 V C 0.774 176.826 176.094 -0.070 0.000 1.252 397 V CA 0.461 62.618 62.300 -0.239 0.000 1.279 397 V CB 0.034 31.523 31.823 -0.556 0.000 1.118 397 V HN 0.595 nan 8.190 nan 0.000 0.504 398 N N 0.208 118.922 118.700 0.023 0.000 2.451 398 N HA 0.156 4.900 4.740 0.006 0.000 0.271 398 N C -0.498 175.030 175.510 0.030 0.000 1.410 398 N CA -0.208 52.882 53.050 0.067 0.000 0.884 398 N CB -0.432 38.164 38.487 0.182 0.000 1.332 398 N HN 0.367 nan 8.380 nan 0.000 0.498 399 N N 2.433 121.136 118.700 0.005 0.000 2.514 399 N HA 0.390 5.134 4.740 0.006 0.000 0.277 399 N C -2.400 173.108 175.510 -0.004 0.000 1.126 399 N CA -0.977 52.068 53.050 -0.008 0.000 0.978 399 N CB 1.351 39.829 38.487 -0.015 0.000 1.106 399 N HN 0.179 nan 8.380 nan 0.000 0.461 400 P HA 0.301 nan 4.420 nan 0.000 0.286 400 P C -1.142 176.154 177.300 -0.007 0.000 1.292 400 P CA -0.602 62.503 63.100 0.008 0.000 0.842 400 P CB 1.198 32.912 31.700 0.024 0.000 1.207 401 V N 0.476 120.387 119.914 -0.006 0.000 2.465 401 V HA 0.328 4.451 4.120 0.006 0.000 0.279 401 V C 0.495 176.580 176.094 -0.015 0.000 1.045 401 V CA 0.118 62.366 62.300 -0.086 0.000 0.938 401 V CB 1.017 32.721 31.823 -0.197 0.000 0.986 401 V HN 0.584 nan 8.190 nan 0.000 0.467 402 T N 6.280 120.823 114.554 -0.020 0.000 2.823 402 T HA 0.690 5.044 4.350 0.006 0.000 0.279 402 T C -0.385 174.366 174.700 0.084 0.000 0.998 402 T CA -0.172 61.955 62.100 0.045 0.000 0.994 402 T CB 1.083 69.972 68.868 0.034 0.000 0.960 402 T HN 0.389 nan 8.240 nan 0.000 0.448 403 I N 3.227 123.882 120.570 0.143 0.000 2.465 403 I HA 0.427 4.601 4.170 0.006 0.000 0.291 403 I C -0.151 176.076 176.117 0.183 0.000 1.014 403 I CA -0.999 60.410 61.300 0.183 0.000 1.093 403 I CB 1.566 39.667 38.000 0.170 0.000 1.267 403 I HN 0.181 nan 8.210 nan 0.000 0.431 404 K N 6.696 127.179 120.400 0.138 0.000 2.221 404 K HA 0.659 4.983 4.320 0.006 0.000 0.258 404 K C -0.981 175.703 176.600 0.140 0.000 0.944 404 K CA -0.532 55.813 56.287 0.096 0.000 0.823 404 K CB 2.452 34.961 32.500 0.015 0.000 1.113 404 K HN 0.527 nan 8.250 nan 0.000 0.431 405 F N -2.100 117.823 119.950 -0.046 0.000 2.645 405 F HA 0.504 5.035 4.527 0.006 0.000 0.310 405 F C -0.722 175.091 175.800 0.022 0.000 1.102 405 F CA -0.900 57.071 58.000 -0.048 0.000 0.952 405 F CB 1.386 40.332 39.000 -0.089 0.000 1.326 405 F HN 0.157 nan 8.300 nan 0.000 0.456 406 T N 2.171 116.781 114.554 0.094 0.000 2.794 406 T HA 0.802 5.156 4.350 0.006 0.000 0.280 406 T C -0.421 174.368 174.700 0.147 0.000 0.987 406 T CA -0.271 61.830 62.100 0.003 0.000 0.993 406 T CB 1.287 70.174 68.868 0.032 0.000 0.939 406 T HN 0.958 nan 8.240 nan 0.000 0.449 407 A N 2.439 125.288 122.820 0.048 0.000 2.380 407 A HA 0.865 5.189 4.320 0.006 0.000 0.315 407 A C 0.447 178.076 177.584 0.074 0.000 1.101 407 A CA -0.866 51.258 52.037 0.145 0.000 0.771 407 A CB 1.076 20.178 19.000 0.169 0.000 1.287 407 A HN 0.826 nan 8.150 nan 0.000 0.436 408 T N -1.462 113.143 114.554 0.085 0.000 2.912 408 T HA 0.440 4.793 4.350 0.006 0.000 0.280 408 T C 1.293 176.020 174.700 0.045 0.000 0.989 408 T CA 0.195 62.327 62.100 0.054 0.000 0.995 408 T CB 1.006 69.906 68.868 0.054 0.000 1.077 408 T HN 1.259 nan 8.240 nan 0.000 0.531 409 S N 0.143 115.861 115.700 0.030 0.000 2.442 409 S HA -0.031 4.443 4.470 0.006 0.000 0.236 409 S C 2.071 176.688 174.600 0.028 0.000 1.007 409 S CA 0.455 58.669 58.200 0.024 0.000 0.965 409 S CB -0.926 62.284 63.200 0.017 0.000 0.773 409 S HN 1.019 nan 8.310 nan 0.000 0.504 410 A N 0.686 123.527 122.820 0.034 0.000 2.208 410 A HA 0.206 4.530 4.320 0.006 0.000 0.209 410 A C 1.820 179.429 177.584 0.042 0.000 1.161 410 A CA 0.201 52.258 52.037 0.034 0.000 0.782 410 A CB -0.255 18.765 19.000 0.033 0.000 0.816 410 A HN 0.617 nan 8.150 nan 0.000 0.477 411 Q N -0.513 119.321 119.800 0.056 0.000 2.188 411 Q HA 0.039 4.383 4.340 0.006 0.000 0.212 411 Q C 0.935 176.977 176.000 0.070 0.000 0.846 411 Q CA 0.559 56.405 55.803 0.072 0.000 0.989 411 Q CB 0.265 29.071 28.738 0.112 0.000 1.114 411 Q HN 0.680 nan 8.270 nan 0.000 0.488 412 T N -3.457 111.125 114.554 0.046 0.000 3.144 412 T HA 0.194 4.548 4.350 0.006 0.000 0.249 412 T C 0.952 175.660 174.700 0.014 0.000 1.089 412 T CA 0.018 62.139 62.100 0.035 0.000 0.989 412 T CB 0.307 69.188 68.868 0.022 0.000 0.992 412 T HN 0.183 nan 8.240 nan 0.000 0.540 413 G N 1.107 109.913 108.800 0.010 0.000 2.553 413 G HA2 0.559 4.523 3.960 0.006 0.000 0.278 413 G HA3 0.559 4.523 3.960 0.006 0.000 0.278 413 G C 0.214 175.098 174.900 -0.026 0.000 1.349 413 G CA -0.574 44.521 45.100 -0.007 0.000 1.037 413 G HN 0.647 nan 8.290 nan 0.000 0.508 414 A N -1.386 121.409 122.820 -0.041 0.000 2.483 414 A HA 0.594 4.918 4.320 0.006 0.000 0.238 414 A C 0.590 178.124 177.584 -0.083 0.000 1.070 414 A CA 0.907 52.903 52.037 -0.070 0.000 0.770 414 A CB -0.025 18.937 19.000 -0.065 0.000 1.008 414 A HN 2.046 nan 8.150 nan 0.000 0.497 415 A N 0.849 123.592 122.820 -0.129 0.000 2.583 415 A HA 0.832 5.156 4.320 0.006 0.000 0.289 415 A C -0.377 177.029 177.584 -0.297 0.000 1.151 415 A CA -0.409 51.508 52.037 -0.201 0.000 0.695 415 A CB 1.078 19.980 19.000 -0.164 0.000 1.290 415 A HN 0.969 nan 8.150 nan 0.000 0.419 416 T N 1.106 115.331 114.554 -0.548 0.000 2.841 416 T HA 0.512 4.865 4.350 0.006 0.000 0.285 416 T C -1.171 173.167 174.700 -0.602 0.000 0.991 416 T CA -0.198 61.533 62.100 -0.615 0.000 0.966 416 T CB 1.055 69.346 68.868 -0.962 0.000 0.962 416 T HN 0.776 nan 8.240 nan 0.000 0.438 417 L N 4.029 125.089 121.223 -0.271 0.000 2.257 417 L HA 0.620 4.963 4.340 0.006 0.000 0.290 417 L C 0.047 176.909 176.870 -0.013 0.000 1.044 417 L CA -0.419 54.334 54.840 -0.145 0.000 0.810 417 L CB 0.616 42.664 42.059 -0.019 0.000 1.193 417 L HN 0.563 nan 8.230 nan 0.000 0.425 418 R N 5.887 126.441 120.500 0.091 0.000 2.295 418 R HA 0.586 4.929 4.340 0.006 0.000 0.324 418 R C -1.336 175.162 176.300 0.330 0.000 0.968 418 R CA -0.484 55.773 56.100 0.262 0.000 0.837 418 R CB 0.724 31.288 30.300 0.440 0.000 1.133 418 R HN 0.784 nan 8.270 nan 0.000 0.450 419 I N 4.505 125.269 120.570 0.324 0.000 2.371 419 I HA 0.308 4.481 4.170 0.006 0.000 0.282 419 I C 0.539 176.889 176.117 0.389 0.000 1.031 419 I CA -0.652 60.857 61.300 0.348 0.000 1.180 419 I CB 1.808 39.979 38.000 0.286 0.000 1.336 419 I HN 0.720 nan 8.210 nan 0.000 0.467 420 G N 3.855 112.937 108.800 0.470 0.000 2.356 420 G HA2 0.568 4.532 3.960 0.006 0.000 0.298 420 G HA3 0.568 4.532 3.960 0.006 0.000 0.298 420 G C -0.069 175.032 174.900 0.335 0.000 1.145 420 G CA -0.155 45.249 45.100 0.506 0.000 0.850 420 G HN 0.527 nan 8.290 nan 0.000 0.487 421 T N -1.791 112.911 114.554 0.248 0.000 2.910 421 T HA 0.671 5.025 4.350 0.006 0.000 0.287 421 T C 1.106 175.931 174.700 0.209 0.000 1.050 421 T CA 0.258 62.468 62.100 0.183 0.000 1.011 421 T CB 1.886 70.764 68.868 0.017 0.000 1.195 421 T HN 0.663 nan 8.240 nan 0.000 0.540 422 T N -1.383 113.296 114.554 0.209 0.000 3.056 422 T HA 0.412 4.766 4.350 0.006 0.000 0.243 422 T C 0.081 174.869 174.700 0.145 0.000 0.995 422 T CA -0.047 62.173 62.100 0.200 0.000 1.091 422 T CB -0.073 68.963 68.868 0.279 0.000 0.990 422 T HN 0.645 nan 8.240 nan 0.000 0.464 423 L N 1.953 123.262 121.223 0.144 0.000 2.513 423 L HA 0.714 5.058 4.340 0.006 0.000 0.261 423 L C -0.931 176.016 176.870 0.129 0.000 0.945 423 L CA -0.470 54.436 54.840 0.109 0.000 0.848 423 L CB 2.241 44.352 42.059 0.086 0.000 1.334 423 L HN 0.392 nan 8.230 nan 0.000 0.407 424 S N 3.092 118.864 115.700 0.119 0.000 2.638 424 S HA 0.855 5.329 4.470 0.006 0.000 0.298 424 S C -0.883 173.822 174.600 0.175 0.000 1.111 424 S CA -0.502 57.782 58.200 0.141 0.000 1.027 424 S CB 1.683 64.942 63.200 0.097 0.000 1.064 424 S HN 0.619 nan 8.310 nan 0.000 0.525 425 F N 1.176 121.125 119.950 -0.002 0.000 2.569 425 F HA 0.627 5.158 4.527 0.006 0.000 0.312 425 F C 0.302 176.098 175.800 -0.006 0.000 1.109 425 F CA 0.204 58.198 58.000 -0.011 0.000 0.919 425 F CB 1.631 40.620 39.000 -0.019 0.000 1.211 425 F HN 1.304 nan 8.300 nan 0.000 0.446 426 A N 3.619 125.973 122.820 -0.776 0.000 2.745 426 A HA 0.135 4.459 4.320 0.006 0.000 0.296 426 A C 1.565 179.029 177.584 -0.200 0.000 1.500 426 A CA 1.587 53.307 52.037 -0.528 0.000 0.766 426 A CB -2.233 16.469 19.000 -0.497 0.000 1.030 426 A HN 2.735 nan 8.150 nan 0.000 0.489 427 G N -2.567 106.148 108.800 -0.141 0.000 2.162 427 G HA2 0.112 4.076 3.960 0.006 0.000 0.260 427 G HA3 0.112 4.076 3.960 0.006 0.000 0.260 427 G C 1.507 176.393 174.900 -0.022 0.000 0.976 427 G CA 0.922 45.982 45.100 -0.066 0.000 0.655 427 G HN 2.584 nan 8.290 nan 0.000 0.533 428 G N 0.320 109.129 108.800 0.015 0.000 2.340 428 G HA2 0.567 4.531 3.960 0.006 0.000 0.245 428 G HA3 0.567 4.531 3.960 0.006 0.000 0.245 428 G C 0.340 175.281 174.900 0.067 0.000 1.294 428 G CA 0.687 45.830 45.100 0.072 0.000 0.896 428 G HN 1.148 nan 8.290 nan 0.000 0.522 429 R N 2.243 122.728 120.500 -0.025 0.000 2.710 429 R HA 0.522 4.866 4.340 0.006 0.000 0.270 429 R C -3.508 172.572 176.300 -0.367 0.000 1.021 429 R CA -2.190 53.661 56.100 -0.416 0.000 0.889 429 R CB 1.084 31.087 30.300 -0.493 0.000 1.243 429 R HN 0.343 nan 8.270 nan 0.000 0.464 430 P HA 0.247 nan 4.420 nan 0.000 0.282 430 P C -1.244 175.921 177.300 -0.225 0.000 1.249 430 P CA -0.361 62.563 63.100 -0.293 0.000 0.806 430 P CB 1.409 32.911 31.700 -0.331 0.000 0.984 431 Q N 1.629 121.394 119.800 -0.058 0.000 2.310 431 Q HA 0.643 4.987 4.340 0.006 0.000 0.270 431 Q C -1.625 174.390 176.000 0.025 0.000 1.025 431 Q CA -0.780 55.003 55.803 -0.033 0.000 0.772 431 Q CB 1.666 30.384 28.738 -0.033 0.000 1.253 431 Q HN 0.552 nan 8.270 nan 0.000 0.450 432 A N 2.745 125.590 122.820 0.042 0.000 2.340 432 A HA 0.807 5.131 4.320 0.006 0.000 0.331 432 A C -0.756 176.870 177.584 0.071 0.000 1.140 432 A CA -0.446 51.643 52.037 0.087 0.000 0.801 432 A CB 1.857 20.934 19.000 0.129 0.000 1.234 432 A HN 0.666 nan 8.150 nan 0.000 0.469 433 T N 1.725 116.335 114.554 0.093 0.000 2.824 433 T HA 0.577 4.930 4.350 0.006 0.000 0.282 433 T C -0.841 173.954 174.700 0.158 0.000 0.993 433 T CA 0.057 62.211 62.100 0.089 0.000 0.967 433 T CB 0.656 69.558 68.868 0.056 0.000 0.960 433 T HN 0.378 nan 8.240 nan 0.000 0.441 434 I N 4.605 125.301 120.570 0.211 0.000 2.411 434 I HA 0.356 4.529 4.170 0.006 0.000 0.284 434 I C 0.602 176.840 176.117 0.202 0.000 1.012 434 I CA -0.368 61.077 61.300 0.241 0.000 1.119 434 I CB 0.958 39.127 38.000 0.282 0.000 1.261 434 I HN 0.561 nan 8.210 nan 0.000 0.448 435 N N 3.157 121.944 118.700 0.144 0.000 1.347 435 N HA -0.289 4.455 4.740 0.006 0.000 0.141 435 N C 0.713 176.283 175.510 0.099 0.000 0.677 435 N CA 1.756 54.863 53.050 0.096 0.000 1.016 435 N CB -0.921 37.613 38.487 0.079 0.000 1.268 435 N HN 0.556 nan 8.380 nan 0.000 0.487 436 S N -0.026 115.739 115.700 0.108 0.000 2.537 436 S HA 0.239 4.712 4.470 0.006 0.000 0.246 436 S C -0.783 173.902 174.600 0.142 0.000 1.036 436 S CA -0.341 57.916 58.200 0.095 0.000 1.041 436 S CB -0.252 62.991 63.200 0.071 0.000 0.799 436 S HN 0.413 nan 8.310 nan 0.000 0.456 437 Y N 1.576 121.897 120.300 0.035 0.000 2.350 437 Y HA 0.492 5.046 4.550 0.006 0.000 0.338 437 Y C -0.484 175.438 175.900 0.037 0.000 0.961 437 Y CA -0.503 57.617 58.100 0.033 0.000 1.100 437 Y CB 1.206 39.688 38.460 0.036 0.000 1.179 437 Y HN -0.101 nan 8.280 nan 0.000 0.454 438 T N 5.583 119.774 114.554 -0.606 0.000 2.779 438 T HA 0.516 4.869 4.350 0.006 0.000 0.280 438 T C 0.289 174.627 174.700 -0.604 0.000 0.987 438 T CA -0.378 61.474 62.100 -0.413 0.000 0.966 438 T CB 1.086 69.821 68.868 -0.221 0.000 0.933 438 T HN 0.957 nan 8.240 nan 0.000 0.442 439 G N 2.045 110.667 108.800 -0.296 0.000 2.634 439 G HA2 0.417 4.381 3.960 0.006 0.000 0.255 439 G HA3 0.417 4.381 3.960 0.006 0.000 0.255 439 G C 0.078 174.912 174.900 -0.109 0.000 1.205 439 G CA -0.584 44.425 45.100 -0.152 0.000 0.884 439 G HN 0.681 nan 8.290 nan 0.000 0.549 440 S N -0.722 114.950 115.700 -0.047 0.000 2.584 440 S HA 0.440 4.913 4.470 0.006 0.000 0.270 440 S C 0.655 175.242 174.600 -0.022 0.000 1.346 440 S CA 0.039 58.220 58.200 -0.032 0.000 1.018 440 S CB 1.274 64.473 63.200 -0.001 0.000 0.899 440 S HN 1.008 nan 8.310 nan 0.000 0.542 441 A N 3.012 125.817 122.820 -0.025 0.000 2.302 441 A HA 0.559 4.883 4.320 0.006 0.000 0.295 441 A C -2.266 175.311 177.584 -0.012 0.000 1.235 441 A CA -1.415 50.604 52.037 -0.029 0.000 0.876 441 A CB -0.576 18.405 19.000 -0.031 0.000 1.133 441 A HN 0.507 nan 8.150 nan 0.000 0.533 442 P HA 0.400 nan 4.420 nan 0.000 0.272 442 P C 0.189 177.503 177.300 0.023 0.000 1.230 442 P CA -0.159 62.966 63.100 0.042 0.000 0.788 442 P CB 0.758 32.525 31.700 0.112 0.000 0.949 443 A N 1.612 124.459 122.820 0.045 0.000 2.346 443 A HA 0.536 4.860 4.320 0.006 0.000 0.252 443 A C 0.364 177.968 177.584 0.032 0.000 1.089 443 A CA -0.092 51.959 52.037 0.024 0.000 0.797 443 A CB -0.421 18.591 19.000 0.019 0.000 1.047 443 A HN 0.627 nan 8.150 nan 0.000 0.494 444 A N 1.784 124.609 122.820 0.009 0.000 2.498 444 A HA 0.521 4.845 4.320 0.006 0.000 0.239 444 A C -1.561 176.036 177.584 0.022 0.000 1.068 444 A CA -0.732 51.307 52.037 0.004 0.000 0.766 444 A CB -0.669 18.320 19.000 -0.018 0.000 1.003 444 A HN 0.734 nan 8.150 nan 0.000 0.497 445 P HA 0.227 nan 4.420 nan 0.000 0.277 445 P C -0.221 177.079 177.300 0.001 0.000 1.271 445 P CA -0.326 62.796 63.100 0.036 0.000 0.795 445 P CB 0.233 31.974 31.700 0.067 0.000 1.101 446 T N 1.984 116.534 114.554 -0.007 0.000 2.902 446 T HA 0.021 4.374 4.350 0.006 0.000 0.301 446 T C 0.612 175.297 174.700 -0.026 0.000 1.012 446 T CA 0.285 62.373 62.100 -0.020 0.000 1.151 446 T CB -0.621 68.234 68.868 -0.022 0.000 0.946 446 T HN 0.332 nan 8.240 nan 0.000 0.542 447 N N 3.046 121.722 118.700 -0.040 0.000 2.408 447 N HA 0.138 4.881 4.740 0.006 0.000 0.257 447 N C 0.754 176.236 175.510 -0.046 0.000 1.064 447 N CA -0.323 52.691 53.050 -0.059 0.000 0.952 447 N CB 0.486 38.923 38.487 -0.082 0.000 1.093 447 N HN 0.536 nan 8.380 nan 0.000 0.490 448 L N 1.767 122.971 121.223 -0.031 0.000 2.599 448 L HA 0.060 4.404 4.340 0.006 0.000 0.230 448 L C -0.085 176.782 176.870 -0.005 0.000 1.141 448 L CA 0.078 54.912 54.840 -0.011 0.000 0.877 448 L CB -0.282 41.786 42.059 0.015 0.000 1.009 448 L HN 0.496 nan 8.230 nan 0.000 0.447 449 D N 0.975 121.357 120.400 -0.031 0.000 2.689 449 D HA -0.182 4.461 4.640 0.006 0.000 0.237 449 D C 0.182 176.510 176.300 0.046 0.000 1.148 449 D CA 1.040 55.028 54.000 -0.021 0.000 0.656 449 D CB -0.916 39.872 40.800 -0.019 0.000 1.050 449 D HN 0.345 nan 8.370 nan 0.000 0.426 450 S N -0.956 114.806 115.700 0.103 0.000 2.543 450 S HA 0.458 4.931 4.470 0.006 0.000 0.273 450 S C -0.232 174.533 174.600 0.275 0.000 1.152 450 S CA -0.859 57.437 58.200 0.159 0.000 0.910 450 S CB 1.698 64.968 63.200 0.117 0.000 1.105 450 S HN 0.197 nan 8.310 nan 0.000 0.465 451 R N 1.366 121.972 120.500 0.177 0.000 2.738 451 R HA 0.494 4.838 4.340 0.006 0.000 0.268 451 R C 1.183 177.402 176.300 -0.136 0.000 1.062 451 R CA 0.851 56.930 56.100 -0.035 0.000 1.158 451 R CB 0.565 30.744 30.300 -0.201 0.000 1.046 451 R HN 0.821 nan 8.270 nan 0.000 0.493 452 G N -0.427 108.245 108.800 -0.213 0.000 3.824 452 G HA2 -0.132 3.832 3.960 0.006 0.000 0.198 452 G HA3 -0.132 3.832 3.960 0.006 0.000 0.198 452 G C 0.639 175.447 174.900 -0.153 0.000 1.400 452 G CA 0.092 45.092 45.100 -0.166 0.000 0.912 452 G HN 0.417 nan 8.290 nan 0.000 0.638 453 V N 2.770 122.602 119.914 -0.136 0.000 2.594 453 V HA -0.059 4.064 4.120 0.006 0.000 0.253 453 V C 2.780 178.800 176.094 -0.124 0.000 1.069 453 V CA 3.317 65.569 62.300 -0.081 0.000 1.082 453 V CB -0.425 31.356 31.823 -0.070 0.000 0.680 453 V HN 0.617 nan 8.190 nan 0.000 0.469 454 T N -2.963 111.464 114.554 -0.212 0.000 3.107 454 T HA 0.134 4.488 4.350 0.006 0.000 0.249 454 T C 1.236 175.914 174.700 -0.036 0.000 1.096 454 T CA 0.080 62.037 62.100 -0.237 0.000 1.012 454 T CB -0.203 68.534 68.868 -0.217 0.000 0.977 454 T HN 0.541 nan 8.240 nan 0.000 0.527 455 R N 0.567 121.006 120.500 -0.103 0.000 2.690 455 R HA 0.427 4.771 4.340 0.006 0.000 0.419 455 R C 1.083 177.435 176.300 0.087 0.000 1.090 455 R CA -0.034 55.975 56.100 -0.152 0.000 1.064 455 R CB 0.506 30.301 30.300 -0.843 0.000 1.391 455 R HN 0.402 nan 8.270 nan 0.000 0.586 456 G N 0.830 109.769 108.800 0.232 0.000 2.179 456 G HA2 -0.317 3.646 3.960 0.006 0.000 0.257 456 G HA3 -0.317 3.646 3.960 0.006 0.000 0.257 456 G C 0.034 174.982 174.900 0.079 0.000 1.010 456 G CA 0.428 45.637 45.100 0.182 0.000 0.736 456 G HN 0.554 nan 8.290 nan 0.000 0.513 457 A N -0.987 121.837 122.820 0.007 0.000 2.386 457 A HA 0.983 5.306 4.320 0.006 0.000 0.308 457 A C -0.068 177.488 177.584 -0.047 0.000 1.128 457 A CA 0.015 51.989 52.037 -0.105 0.000 0.789 457 A CB 1.062 19.945 19.000 -0.194 0.000 1.325 457 A HN 1.570 nan 8.150 nan 0.000 0.437 458 Y N -1.470 118.804 120.300 -0.043 0.000 2.772 458 Y HA 0.423 4.977 4.550 0.006 0.000 0.287 458 Y C 0.366 176.261 175.900 -0.009 0.000 0.985 458 Y CA -0.503 57.589 58.100 -0.013 0.000 1.207 458 Y CB -0.111 38.352 38.460 0.006 0.000 1.425 458 Y HN 0.470 nan 8.280 nan 0.000 0.587 459 R N 2.956 123.011 120.500 -0.741 0.000 2.325 459 R HA 0.573 4.917 4.340 0.006 0.000 0.323 459 R C 0.283 176.504 176.300 -0.132 0.000 1.177 459 R CA 0.486 56.368 56.100 -0.364 0.000 1.018 459 R CB -0.096 29.948 30.300 -0.427 0.000 1.070 459 R HN 0.556 nan 8.270 nan 0.000 0.495 460 G N 1.851 110.639 108.800 -0.020 0.000 3.039 460 G HA2 0.212 4.175 3.960 0.006 0.000 0.159 460 G HA3 0.212 4.175 3.960 0.006 0.000 0.159 460 G C 0.294 175.209 174.900 0.025 0.000 1.284 460 G CA -0.693 44.413 45.100 0.010 0.000 0.996 460 G HN 0.474 nan 8.290 nan 0.000 0.592 461 L N 0.868 122.106 121.223 0.024 0.000 2.554 461 L HA 0.204 4.548 4.340 0.006 0.000 0.226 461 L C 1.881 178.757 176.870 0.011 0.000 1.137 461 L CA 0.672 55.519 54.840 0.012 0.000 0.863 461 L CB -0.420 41.636 42.059 -0.005 0.000 0.985 461 L HN 0.851 nan 8.230 nan 0.000 0.451 462 G N 1.004 109.828 108.800 0.040 0.000 2.246 462 G HA2 -0.274 3.690 3.960 0.006 0.000 0.273 462 G HA3 -0.274 3.690 3.960 0.006 0.000 0.273 462 G C -0.052 174.849 174.900 0.002 0.000 1.055 462 G CA -0.061 45.072 45.100 0.054 0.000 0.851 462 G HN 0.397 nan 8.290 nan 0.000 0.500 463 E N -0.990 119.187 120.200 -0.038 0.000 2.452 463 E HA 0.407 4.761 4.350 0.006 0.000 0.261 463 E C 0.519 176.970 176.600 -0.248 0.000 0.987 463 E CA 0.156 56.433 56.400 -0.205 0.000 0.926 463 E CB 1.185 30.745 29.700 -0.234 0.000 0.934 463 E HN 0.256 nan 8.360 nan 0.000 0.452 464 V N 4.146 123.829 119.914 -0.384 0.000 2.540 464 V HA 0.316 4.439 4.120 0.006 0.000 0.302 464 V C -1.141 174.681 176.094 -0.452 0.000 1.035 464 V CA -0.792 61.386 62.300 -0.203 0.000 0.873 464 V CB 0.790 32.598 31.823 -0.026 0.000 0.992 464 V HN 0.557 nan 8.190 nan 0.000 0.428 465 Y N 1.893 122.206 120.300 0.021 0.000 2.328 465 Y HA 0.556 5.110 4.550 0.006 0.000 0.333 465 Y C -0.042 175.883 175.900 0.042 0.000 0.958 465 Y CA -0.916 57.184 58.100 -0.000 0.000 1.167 465 Y CB 1.352 39.777 38.460 -0.057 0.000 1.151 465 Y HN 0.540 nan 8.280 nan 0.000 0.470 466 D N 2.341 122.820 120.400 0.133 0.000 2.163 466 D HA 0.553 5.197 4.640 0.006 0.000 0.248 466 D C -0.976 175.377 176.300 0.088 0.000 1.035 466 D CA -0.276 53.782 54.000 0.096 0.000 0.872 466 D CB 2.325 43.158 40.800 0.054 0.000 1.183 466 D HN 0.188 nan 8.370 nan 0.000 0.445 467 V N 1.680 121.631 119.914 0.061 0.000 2.483 467 V HA 0.267 4.390 4.120 0.006 0.000 0.297 467 V C 0.008 176.120 176.094 0.029 0.000 1.027 467 V CA -0.768 61.581 62.300 0.080 0.000 0.855 467 V CB 1.860 33.755 31.823 0.119 0.000 0.995 467 V HN 0.442 nan 8.190 nan 0.000 0.424 468 S N 5.827 121.553 115.700 0.044 0.000 2.474 468 S HA 0.543 5.016 4.470 0.006 0.000 0.276 468 S C -0.137 174.426 174.600 -0.062 0.000 1.227 468 S CA -0.173 58.013 58.200 -0.023 0.000 1.050 468 S CB 0.144 63.341 63.200 -0.006 0.000 0.939 468 S HN 0.516 nan 8.310 nan 0.000 0.490 469 I N 6.649 127.129 120.570 -0.149 0.000 2.330 469 I HA 0.310 4.484 4.170 0.006 0.000 0.289 469 I C -1.986 173.966 176.117 -0.275 0.000 1.001 469 I CA -2.443 58.695 61.300 -0.270 0.000 1.193 469 I CB 1.516 39.428 38.000 -0.146 0.000 1.345 469 I HN 0.354 nan 8.210 nan 0.000 0.461 470 P HA 0.034 nan 4.420 nan 0.000 0.274 470 P C -0.164 177.042 177.300 -0.157 0.000 1.237 470 P CA -0.309 62.652 63.100 -0.232 0.000 0.793 470 P CB 0.959 32.514 31.700 -0.240 0.000 0.977 471 S N 0.575 116.217 115.700 -0.095 0.000 2.558 471 S HA 0.311 4.785 4.470 0.006 0.000 0.288 471 S C 1.465 176.034 174.600 -0.053 0.000 1.318 471 S CA 1.148 59.313 58.200 -0.059 0.000 1.056 471 S CB -1.307 61.870 63.200 -0.038 0.000 0.853 471 S HN 0.913 nan 8.310 nan 0.000 0.505 472 G N 3.401 112.181 108.800 -0.033 0.000 2.176 472 G HA2 -0.247 3.717 3.960 0.006 0.000 0.253 472 G HA3 -0.247 3.717 3.960 0.006 0.000 0.253 472 G C 0.814 175.701 174.900 -0.021 0.000 0.979 472 G CA 0.654 45.741 45.100 -0.021 0.000 0.641 472 G HN 0.751 nan 8.290 nan 0.000 0.530 473 T N 0.489 115.019 114.554 -0.041 0.000 2.976 473 T HA 0.330 4.684 4.350 0.006 0.000 0.257 473 T C 1.395 176.105 174.700 0.017 0.000 1.051 473 T CA 0.698 62.782 62.100 -0.028 0.000 1.141 473 T CB 0.135 68.935 68.868 -0.113 0.000 0.881 473 T HN 0.399 nan 8.240 nan 0.000 0.461 474 I N 2.992 123.581 120.570 0.031 0.000 2.575 474 I HA 0.231 4.405 4.170 0.006 0.000 0.285 474 I C -0.008 176.124 176.117 0.025 0.000 1.085 474 I CA -0.547 60.795 61.300 0.072 0.000 1.403 474 I CB 0.947 39.030 38.000 0.139 0.000 1.409 474 I HN -0.004 nan 8.210 nan 0.000 0.557 475 V N 3.057 122.966 119.914 -0.010 0.000 2.960 475 V HA 0.804 4.928 4.120 0.006 0.000 0.315 475 V C 0.151 176.227 176.094 -0.030 0.000 1.087 475 V CA -1.083 61.205 62.300 -0.020 0.000 0.982 475 V CB 1.548 33.352 31.823 -0.031 0.000 1.039 475 V HN 0.794 nan 8.190 nan 0.000 0.437 476 A N 1.838 124.649 122.820 -0.015 0.000 2.488 476 A HA 0.733 5.056 4.320 0.006 0.000 0.249 476 A C 1.086 178.648 177.584 -0.036 0.000 1.083 476 A CA 0.868 52.897 52.037 -0.013 0.000 0.768 476 A CB -0.656 18.343 19.000 -0.002 0.000 1.017 476 A HN 2.887 nan 8.150 nan 0.000 0.496 477 G N 1.205 109.978 108.800 -0.045 0.000 2.416 477 G HA2 0.048 4.011 3.960 0.006 0.000 0.203 477 G HA3 0.048 4.011 3.960 0.006 0.000 0.203 477 G C -0.066 174.760 174.900 -0.124 0.000 1.227 477 G CA -0.255 44.807 45.100 -0.063 0.000 1.041 477 G HN 1.254 nan 8.290 nan 0.000 0.546 478 T N 1.684 116.162 114.554 -0.128 0.000 2.884 478 T HA 0.554 4.908 4.350 0.006 0.000 0.298 478 T C 0.241 174.783 174.700 -0.263 0.000 0.998 478 T CA 0.471 62.459 62.100 -0.186 0.000 1.124 478 T CB 0.692 69.491 68.868 -0.116 0.000 0.931 478 T HN 0.666 nan 8.240 nan 0.000 0.531 479 N N 0.629 119.052 118.700 -0.461 0.000 2.312 479 N HA 0.619 5.363 4.740 0.006 0.000 0.296 479 N C -1.169 174.174 175.510 -0.278 0.000 1.193 479 N CA -0.777 51.978 53.050 -0.492 0.000 0.773 479 N CB 1.981 39.840 38.487 -1.046 0.000 1.435 479 N HN 0.421 nan 8.380 nan 0.000 0.484 480 T N 0.857 115.381 114.554 -0.050 0.000 2.879 480 T HA 0.546 4.900 4.350 0.006 0.000 0.290 480 T C -0.601 174.214 174.700 0.192 0.000 0.993 480 T CA -0.362 61.787 62.100 0.082 0.000 0.975 480 T CB 0.521 69.416 68.868 0.045 0.000 0.981 480 T HN 0.243 nan 8.240 nan 0.000 0.439 481 I N 2.566 123.291 120.570 0.258 0.000 2.433 481 I HA 0.426 4.600 4.170 0.006 0.000 0.292 481 I C -0.058 176.171 176.117 0.186 0.000 1.001 481 I CA -0.640 60.817 61.300 0.262 0.000 1.119 481 I CB 2.059 40.264 38.000 0.342 0.000 1.289 481 I HN 0.505 nan 8.210 nan 0.000 0.438 482 T N 6.940 121.586 114.554 0.153 0.000 2.786 482 T HA 0.568 4.922 4.350 0.006 0.000 0.283 482 T C -0.205 174.574 174.700 0.131 0.000 0.992 482 T CA -0.319 61.851 62.100 0.117 0.000 0.954 482 T CB 1.034 69.950 68.868 0.081 0.000 0.934 482 T HN 0.263 nan 8.240 nan 0.000 0.440 483 I N 3.941 124.600 120.570 0.148 0.000 2.354 483 I HA 0.344 4.518 4.170 0.006 0.000 0.286 483 I C -0.118 176.084 176.117 0.142 0.000 1.007 483 I CA -0.716 60.697 61.300 0.188 0.000 1.167 483 I CB 1.015 39.211 38.000 0.326 0.000 1.320 483 I HN 0.512 nan 8.210 nan 0.000 0.458 484 N N 4.491 123.252 118.700 0.103 0.000 2.443 484 N HA 0.388 5.132 4.740 0.006 0.000 0.295 484 N C -0.806 174.750 175.510 0.077 0.000 1.076 484 N CA -0.438 52.650 53.050 0.063 0.000 0.919 484 N CB 2.608 41.114 38.487 0.032 0.000 1.176 484 N HN 0.281 nan 8.380 nan 0.000 0.487 485 V N 4.398 124.339 119.914 0.044 0.000 2.432 485 V HA 0.505 4.629 4.120 0.006 0.000 0.275 485 V C -0.296 175.811 176.094 0.022 0.000 1.043 485 V CA -0.377 61.965 62.300 0.070 0.000 0.925 485 V CB -0.067 31.733 31.823 -0.038 0.000 0.985 485 V HN 0.576 nan 8.190 nan 0.000 0.466 486 I N 4.196 124.773 120.570 0.011 0.000 2.693 486 I HA 0.948 5.122 4.170 0.006 0.000 0.303 486 I C -0.412 175.695 176.117 -0.017 0.000 1.025 486 I CA -0.368 60.925 61.300 -0.013 0.000 1.086 486 I CB 2.158 40.142 38.000 -0.028 0.000 1.268 486 I HN 0.682 nan 8.210 nan 0.000 0.440 487 S N 2.042 117.730 115.700 -0.019 0.000 2.608 487 S HA 0.435 4.909 4.470 0.006 0.000 0.285 487 S C 0.211 174.796 174.600 -0.025 0.000 1.108 487 S CA -0.090 58.096 58.200 -0.024 0.000 0.858 487 S CB 1.025 64.212 63.200 -0.022 0.000 1.077 487 S HN 1.141 nan 8.310 nan 0.000 0.450 488 G N 1.515 110.297 108.800 -0.030 0.000 2.813 488 G HA2 0.225 4.189 3.960 0.006 0.000 0.209 488 G HA3 0.225 4.189 3.960 0.006 0.000 0.209 488 G C 0.408 175.289 174.900 -0.031 0.000 1.150 488 G CA 0.316 45.400 45.100 -0.028 0.000 0.785 488 G HN 0.675 nan 8.290 nan 0.000 0.535 489 S N -0.435 115.242 115.700 -0.038 0.000 2.669 489 S HA 0.630 5.104 4.470 0.006 0.000 0.270 489 S C 0.231 174.816 174.600 -0.024 0.000 1.225 489 S CA -0.250 57.925 58.200 -0.041 0.000 0.991 489 S CB 1.540 64.697 63.200 -0.072 0.000 0.987 489 S HN 0.540 nan 8.310 nan 0.000 0.552 490 S N -0.662 115.028 115.700 -0.017 0.000 2.627 490 S HA 0.946 5.420 4.470 0.006 0.000 0.283 490 S C -0.465 174.145 174.600 0.016 0.000 1.127 490 S CA -0.631 57.567 58.200 -0.003 0.000 0.863 490 S CB 1.813 65.007 63.200 -0.011 0.000 1.121 490 S HN 1.129 nan 8.310 nan 0.000 0.479 491 G N 0.212 109.025 108.800 0.021 0.000 2.601 491 G HA2 0.514 4.477 3.960 0.006 0.000 0.291 491 G HA3 0.514 4.477 3.960 0.006 0.000 0.291 491 G C -2.296 172.598 174.900 -0.009 0.000 1.456 491 G CA -0.765 44.357 45.100 0.036 0.000 0.804 491 G HN 0.620 nan 8.290 nan 0.000 0.499 492 D N 1.319 121.705 120.400 -0.023 0.000 2.256 492 D HA 0.465 5.109 4.640 0.006 0.000 0.250 492 D C 1.714 177.928 176.300 -0.145 0.000 1.093 492 D CA 0.878 54.833 54.000 -0.075 0.000 0.882 492 D CB 1.628 42.394 40.800 -0.058 0.000 1.185 492 D HN 0.885 nan 8.370 nan 0.000 0.437 493 T N 1.031 115.431 114.554 -0.256 0.000 8.188 493 T HA -0.410 3.944 4.350 0.006 0.000 0.253 493 T C 1.453 175.745 174.700 -0.679 0.000 1.618 493 T CA 1.488 63.259 62.100 -0.548 0.000 1.500 493 T CB -1.390 67.088 68.868 -0.649 0.000 1.763 493 T HN 0.457 nan 8.240 nan 0.000 0.450 494 Y N 2.203 122.247 120.300 -0.427 0.000 2.632 494 Y HA 0.448 5.002 4.550 0.006 0.000 0.301 494 Y C 2.289 178.047 175.900 -0.238 0.000 1.172 494 Y CA 0.317 58.047 58.100 -0.618 0.000 1.328 494 Y CB -0.303 37.708 38.460 -0.749 0.000 1.016 494 Y HN 0.338 nan 8.280 nan 0.000 0.529 495 L N -0.437 120.751 121.223 -0.057 0.000 2.628 495 L HA 0.130 4.474 4.340 0.006 0.000 0.229 495 L C 0.964 177.977 176.870 0.238 0.000 1.137 495 L CA -0.230 54.631 54.840 0.036 0.000 0.909 495 L CB -0.267 41.831 42.059 0.066 0.000 1.137 495 L HN 0.088 nan 8.230 nan 0.000 0.470 496 S N -0.627 115.149 115.700 0.128 0.000 2.600 496 S HA 0.335 4.808 4.470 0.006 0.000 0.265 496 S C -2.447 172.304 174.600 0.251 0.000 1.325 496 S CA -1.301 56.982 58.200 0.138 0.000 1.002 496 S CB 0.385 63.605 63.200 0.034 0.000 0.921 496 S HN -0.137 nan 8.310 nan 0.000 0.554 497 P HA 0.147 nan 4.420 nan 0.000 0.264 497 P C -0.365 176.986 177.300 0.084 0.000 1.183 497 P CA 0.155 63.335 63.100 0.134 0.000 0.763 497 P CB 0.169 31.892 31.700 0.038 0.000 0.807 498 N N 1.318 120.051 118.700 0.055 0.000 3.116 498 N HA 0.524 5.268 4.740 0.006 0.000 0.244 498 N C -1.597 173.834 175.510 -0.131 0.000 1.485 498 N CA -0.706 52.206 53.050 -0.229 0.000 0.884 498 N CB 1.691 39.836 38.487 -0.570 0.000 1.415 498 N HN 0.266 nan 8.380 nan 0.000 0.524 499 F N -1.576 118.159 119.950 -0.358 0.000 2.668 499 F HA 0.700 5.231 4.527 0.006 0.000 0.309 499 F C -1.633 173.940 175.800 -0.379 0.000 1.117 499 F CA -1.160 56.663 58.000 -0.295 0.000 0.951 499 F CB 1.000 39.845 39.000 -0.259 0.000 1.323 499 F HN 0.342 nan 8.300 nan 0.000 0.451 500 I N 2.733 123.324 120.570 0.035 0.000 2.359 500 I HA 0.339 4.513 4.170 0.006 0.000 0.294 500 I C -0.776 175.459 176.117 0.197 0.000 0.987 500 I CA -0.621 60.712 61.300 0.055 0.000 1.225 500 I CB 1.222 39.309 38.000 0.144 0.000 1.366 500 I HN 0.476 nan 8.210 nan 0.000 0.466 501 F N 4.010 124.108 119.950 0.246 0.000 2.389 501 F HA 0.084 4.615 4.527 0.006 0.000 0.337 501 F C 1.179 177.182 175.800 0.339 0.000 1.112 501 F CA 0.187 58.344 58.000 0.263 0.000 1.192 501 F CB 0.685 39.670 39.000 -0.025 0.000 1.185 501 F HN 0.509 nan 8.300 nan 0.000 0.552 502 D N 0.292 120.977 120.400 0.476 0.000 2.840 502 D HA 0.060 4.704 4.640 0.006 0.000 0.277 502 D C -0.677 175.701 176.300 0.129 0.000 1.066 502 D CA 0.688 54.867 54.000 0.299 0.000 0.979 502 D CB 0.720 41.675 40.800 0.258 0.000 1.157 502 D HN 0.423 nan 8.370 nan 0.000 0.466 503 C N 0.296 119.531 119.300 -0.108 0.000 3.247 503 C HA 0.632 5.096 4.460 0.006 0.000 0.375 503 C C -1.724 173.055 174.990 -0.352 0.000 1.102 503 C CA -0.637 58.077 59.018 -0.507 0.000 1.227 503 C CB 0.705 27.478 27.740 -1.611 0.000 1.586 503 C HN 0.005 nan 8.230 nan 0.000 0.544 504 V N 4.476 124.225 119.914 -0.275 0.000 2.487 504 V HA 0.673 4.797 4.120 0.006 0.000 0.298 504 V C -0.318 175.748 176.094 -0.046 0.000 1.028 504 V CA -0.175 62.088 62.300 -0.061 0.000 0.860 504 V CB 1.593 33.359 31.823 -0.095 0.000 0.991 504 V HN 0.864 nan 8.190 nan 0.000 0.427 505 E N 3.746 123.979 120.200 0.056 0.000 2.275 505 E HA 0.583 4.937 4.350 0.006 0.000 0.270 505 E C -1.981 174.515 176.600 -0.174 0.000 0.882 505 E CA -0.857 55.525 56.400 -0.030 0.000 0.758 505 E CB 2.353 32.227 29.700 0.290 0.000 1.195 505 E HN 0.549 nan 8.360 nan 0.000 0.419 506 L N 6.391 127.220 121.223 -0.657 0.000 2.298 506 L HA 0.571 4.915 4.340 0.006 0.000 0.284 506 L C -1.561 175.131 176.870 -0.297 0.000 1.013 506 L CA -0.295 54.155 54.840 -0.650 0.000 0.824 506 L CB 0.434 41.783 42.059 -1.183 0.000 1.221 506 L HN 0.501 nan 8.230 nan 0.000 0.418 507 F N 2.131 121.949 119.950 -0.219 0.000 2.650 507 F HA 0.832 5.362 4.527 0.006 0.000 0.320 507 F C -0.659 175.091 175.800 -0.084 0.000 1.091 507 F CA -0.779 57.142 58.000 -0.132 0.000 0.962 507 F CB 1.307 40.252 39.000 -0.091 0.000 1.363 507 F HN 0.487 nan 8.300 nan 0.000 0.482 508 Q N 0.000 119.899 119.800 0.165 0.000 2.315 508 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 508 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 508 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 508 Q HN 0.000 nan 8.270 nan 0.000 0.481