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 1p1w_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT YVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTTDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.296 56.287 0.015 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 T N 2.235 116.806 114.554 0.028 0.000 2.867 5 T HA 0.319 4.666 4.350 -0.005 0.000 0.297 5 T C 0.525 175.239 174.700 0.023 0.000 0.989 5 T CA -0.173 61.956 62.100 0.049 0.000 1.159 5 T CB 0.400 69.288 68.868 0.033 0.000 0.928 5 T HN 0.546 nan 8.240 nan 0.000 0.538 6 V N 5.210 125.142 119.914 0.031 0.000 2.508 6 V HA 0.097 4.215 4.120 -0.005 0.000 0.281 6 V C 0.516 176.613 176.094 0.005 0.000 1.041 6 V CA -0.471 61.773 62.300 -0.094 0.000 1.016 6 V CB 1.036 32.602 31.823 -0.427 0.000 0.984 6 V HN 0.652 nan 8.190 nan 0.000 0.478 7 V N 6.688 126.582 119.914 -0.034 0.000 2.408 7 V HA 0.213 4.330 4.120 -0.005 0.000 0.267 7 V C 0.123 176.209 176.094 -0.014 0.000 1.047 7 V CA -0.277 62.023 62.300 -0.000 0.000 0.937 7 V CB 1.354 33.167 31.823 -0.016 0.000 0.999 7 V HN 0.617 nan 8.190 nan 0.000 0.472 8 V N 4.444 124.380 119.914 0.037 0.000 2.370 8 V HA 0.338 4.455 4.120 -0.005 0.000 0.279 8 V C 0.475 176.556 176.094 -0.023 0.000 1.029 8 V CA -0.232 62.073 62.300 0.009 0.000 0.870 8 V CB 1.599 33.462 31.823 0.068 0.000 0.984 8 V HN 0.898 nan 8.190 nan 0.000 0.451 9 T N 3.807 118.328 114.554 -0.054 0.000 2.882 9 T HA 0.614 4.961 4.350 -0.005 0.000 0.287 9 T C -0.202 174.443 174.700 -0.092 0.000 0.992 9 T CA 0.109 62.167 62.100 -0.071 0.000 1.076 9 T CB 1.312 70.138 68.868 -0.069 0.000 0.961 9 T HN 0.937 nan 8.240 nan 0.000 0.490 10 T N 3.305 117.785 114.554 -0.124 0.000 2.671 10 T HA 0.643 4.990 4.350 -0.005 0.000 0.300 10 T C -1.765 172.820 174.700 -0.191 0.000 1.238 10 T CA -0.676 61.334 62.100 -0.150 0.000 1.020 10 T CB 1.133 69.907 68.868 -0.157 0.000 1.503 10 T HN 0.685 nan 8.240 nan 0.000 0.497 11 I N 1.479 121.922 120.570 -0.213 0.000 2.647 11 I HA 0.549 4.716 4.170 -0.005 0.000 0.295 11 I C -1.006 175.005 176.117 -0.177 0.000 1.078 11 I CA -1.279 59.877 61.300 -0.241 0.000 1.048 11 I CB 1.671 39.420 38.000 -0.418 0.000 1.239 11 I HN 0.583 nan 8.210 nan 0.000 0.421 12 L N 6.141 127.279 121.223 -0.141 0.000 2.454 12 L HA 0.250 4.587 4.340 -0.005 0.000 0.284 12 L C -0.712 176.135 176.870 -0.038 0.000 1.139 12 L CA 0.341 55.131 54.840 -0.083 0.000 0.911 12 L CB -0.184 41.845 42.059 -0.050 0.000 1.262 12 L HN 0.507 nan 8.230 nan 0.000 0.453 13 E N 1.972 122.165 120.200 -0.011 0.000 2.302 13 E HA 0.259 4.606 4.350 -0.005 0.000 0.263 13 E C -0.962 175.655 176.600 0.029 0.000 0.897 13 E CA -0.353 56.082 56.400 0.059 0.000 0.809 13 E CB 1.406 31.183 29.700 0.128 0.000 1.270 13 E HN 0.315 nan 8.360 nan 0.000 0.410 14 S N 5.575 121.249 115.700 -0.043 0.000 2.564 14 S HA 0.227 4.694 4.470 -0.005 0.000 0.278 14 S C -1.813 172.403 174.600 -0.640 0.000 1.333 14 S CA -0.792 57.266 58.200 -0.238 0.000 1.048 14 S CB 0.905 64.067 63.200 -0.064 0.000 0.900 14 S HN 0.523 nan 8.310 nan 0.000 0.505 15 P HA 0.161 nan 4.420 nan 0.000 0.263 15 P C 0.077 176.905 177.300 -0.786 0.000 1.448 15 P CA 0.035 62.557 63.100 -0.964 0.000 0.983 15 P CB 0.014 30.991 31.700 -1.206 0.000 1.481 16 Y N 0.341 120.399 120.300 -0.403 0.000 2.163 16 Y HA -0.046 4.501 4.550 -0.006 0.000 0.288 16 Y C 1.452 177.196 175.900 -0.260 0.000 1.136 16 Y CA 1.183 59.153 58.100 -0.217 0.000 1.147 16 Y CB -0.327 38.081 38.460 -0.087 0.000 0.987 16 Y HN -0.241 nan 8.280 nan 0.000 0.509 17 V N 1.134 120.999 119.914 -0.082 0.000 2.612 17 V HA 0.375 4.492 4.120 -0.005 0.000 0.301 17 V C -0.586 175.454 176.094 -0.090 0.000 1.059 17 V CA -0.909 61.319 62.300 -0.120 0.000 0.886 17 V CB 1.790 33.530 31.823 -0.139 0.000 1.007 17 V HN 0.076 nan 8.190 nan 0.000 0.426 18 M N 4.514 124.083 119.600 -0.052 0.000 2.575 18 M HA 0.645 5.122 4.480 -0.005 0.000 0.284 18 M C -1.078 175.271 176.300 0.082 0.000 1.253 18 M CA -0.810 54.490 55.300 0.000 0.000 0.861 18 M CB 2.475 35.058 32.600 -0.028 0.000 1.733 18 M HN 0.334 nan 8.290 nan 0.000 0.462 19 M N 1.853 121.466 119.600 0.022 0.000 2.185 19 M HA 0.330 4.807 4.480 -0.005 0.000 0.357 19 M C -0.231 176.081 176.300 0.019 0.000 1.260 19 M CA 0.112 55.368 55.300 -0.073 0.000 1.124 19 M CB -0.021 32.327 32.600 -0.419 0.000 1.600 19 M HN 0.525 nan 8.290 nan 0.000 0.467 20 K N 2.029 122.469 120.400 0.066 0.000 2.319 20 K HA 0.146 4.463 4.320 -0.005 0.000 0.265 20 K C 1.468 178.177 176.600 0.182 0.000 1.000 20 K CA 0.247 56.605 56.287 0.119 0.000 0.943 20 K CB 0.463 33.019 32.500 0.093 0.000 0.950 20 K HN 0.702 nan 8.250 nan 0.000 0.485 21 K N 1.221 121.704 120.400 0.138 0.000 2.032 21 K HA -0.264 4.053 4.320 -0.005 0.000 0.218 21 K C 1.601 178.256 176.600 0.092 0.000 1.054 21 K CA 2.649 59.009 56.287 0.122 0.000 0.941 21 K CB -1.889 30.656 32.500 0.076 0.000 0.720 21 K HN 0.844 nan 8.250 nan 0.000 0.449 22 N N 1.588 120.310 118.700 0.037 0.000 2.575 22 N HA 0.122 4.860 4.740 -0.005 0.000 0.275 22 N C 1.144 176.595 175.510 -0.098 0.000 1.202 22 N CA 0.527 53.544 53.050 -0.054 0.000 0.945 22 N CB -0.955 nan 38.487 nan 0.000 1.247 22 N HN 0.829 nan 8.380 nan 0.000 0.510 23 H N -0.070 118.977 119.070 -0.039 0.000 2.422 23 H HA -0.166 4.387 4.556 -0.005 0.000 0.298 23 H C 1.448 176.731 175.328 -0.074 0.000 1.098 23 H CA 1.626 57.627 56.048 -0.079 0.000 1.315 23 H CB -0.091 29.610 29.762 -0.102 0.000 1.382 23 H HN 0.685 nan 8.280 nan 0.000 0.523 24 E N 1.342 121.135 120.200 -0.678 0.000 2.333 24 E HA -0.132 4.215 4.350 -0.005 0.000 0.198 24 E C 1.963 178.464 176.600 -0.164 0.000 1.007 24 E CA 1.422 57.609 56.400 -0.355 0.000 0.845 24 E CB -0.779 28.701 29.700 -0.367 0.000 0.766 24 E HN 0.670 nan 8.360 nan 0.000 0.507 25 M N 0.520 120.034 119.600 -0.143 0.000 2.382 25 M HA 0.387 4.864 4.480 -0.005 0.000 0.247 25 M C 1.205 177.470 176.300 -0.059 0.000 1.104 25 M CA 0.514 55.764 55.300 -0.083 0.000 1.030 25 M CB -0.459 32.099 32.600 -0.071 0.000 1.424 25 M HN 0.034 nan 8.290 nan 0.000 0.486 26 L N 0.408 121.594 121.223 -0.061 0.000 2.332 26 L HA 0.897 5.235 4.340 -0.005 0.000 0.269 26 L C 0.450 177.284 176.870 -0.059 0.000 1.016 26 L CA -0.642 54.167 54.840 -0.052 0.000 0.809 26 L CB 1.531 43.560 42.059 -0.050 0.000 1.280 26 L HN 0.478 nan 8.230 nan 0.000 0.447 27 E N -0.148 120.018 120.200 -0.056 0.000 2.410 27 E HA 0.692 5.040 4.350 -0.005 0.000 0.269 27 E C 0.202 176.770 176.600 -0.053 0.000 0.937 27 E CA -0.427 55.943 56.400 -0.051 0.000 0.793 27 E CB 1.223 30.905 29.700 -0.030 0.000 1.314 27 E HN 1.078 nan 8.360 nan 0.000 0.447 28 G N 0.749 109.532 108.800 -0.029 0.000 2.581 28 G HA2 -0.340 3.618 3.960 -0.005 0.000 0.291 28 G HA3 -0.340 3.618 3.960 -0.005 0.000 0.291 28 G C 0.829 175.745 174.900 0.026 0.000 1.277 28 G CA 0.648 45.751 45.100 0.004 0.000 0.959 28 G HN 0.921 nan 8.290 nan 0.000 0.554 29 N N 1.541 120.273 118.700 0.053 0.000 2.443 29 N HA 0.050 4.787 4.740 -0.005 0.000 0.184 29 N C 2.270 177.834 175.510 0.090 0.000 1.037 29 N CA 2.021 55.157 53.050 0.144 0.000 0.896 29 N CB -0.565 37.954 38.487 0.053 0.000 0.959 29 N HN 1.007 nan 8.380 nan 0.000 0.442 30 E N 1.189 121.386 120.200 -0.005 0.000 2.472 30 E HA -0.057 4.290 4.350 -0.005 0.000 0.200 30 E C 1.872 178.419 176.600 -0.088 0.000 1.046 30 E CA 0.590 56.979 56.400 -0.019 0.000 0.871 30 E CB -0.642 29.046 29.700 -0.021 0.000 0.806 30 E HN 0.463 nan 8.360 nan 0.000 0.533 31 R N -1.322 119.016 120.500 -0.271 0.000 2.236 31 R HA 0.129 4.466 4.340 -0.005 0.000 0.208 31 R C -0.175 175.821 176.300 -0.508 0.000 1.036 31 R CA 0.402 56.226 56.100 -0.459 0.000 1.001 31 R CB 0.048 29.875 30.300 -0.788 0.000 0.896 31 R HN 0.501 nan 8.270 nan 0.000 0.464 32 Y N 0.415 120.736 120.300 0.035 0.000 2.528 32 Y HA 0.343 4.889 4.550 -0.006 0.000 0.335 32 Y C 0.080 175.992 175.900 0.020 0.000 1.093 32 Y CA -1.541 56.565 58.100 0.010 0.000 1.134 32 Y CB 1.278 39.735 38.460 -0.005 0.000 1.253 32 Y HN -0.024 nan 8.280 nan 0.000 0.478 33 E N 0.099 120.389 120.200 0.151 0.000 2.413 33 E HA 0.812 5.159 4.350 -0.005 0.000 0.277 33 E C -0.770 175.672 176.600 -0.263 0.000 0.958 33 E CA -1.149 55.287 56.400 0.060 0.000 0.779 33 E CB 2.584 32.401 29.700 0.194 0.000 1.278 33 E HN 0.956 nan 8.360 nan 0.000 0.456 34 G N 0.292 108.663 108.800 -0.714 0.000 2.359 34 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.314 34 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.314 34 G C -0.605 173.550 174.900 -1.241 0.000 1.364 34 G CA -0.321 43.869 45.100 -1.517 0.000 0.978 34 G HN 0.614 nan 8.290 nan 0.000 0.615 35 Y N -0.077 119.366 120.300 -1.428 0.000 2.114 35 Y HA -0.164 4.384 4.550 -0.003 0.000 0.282 35 Y C 2.967 178.774 175.900 -0.155 0.000 1.165 35 Y CA 3.147 60.921 58.100 -0.543 0.000 1.148 35 Y CB -0.400 37.952 38.460 -0.180 0.000 0.972 35 Y HN 0.552 nan 8.280 nan 0.000 0.504 36 C N -1.086 118.308 119.300 0.156 0.000 2.448 36 C HA -0.052 4.405 4.460 -0.005 0.000 0.280 36 C C 2.751 177.704 174.990 -0.061 0.000 1.398 36 C CA 0.755 59.825 59.018 0.086 0.000 1.774 36 C CB -1.126 26.698 27.740 0.140 0.000 1.888 36 C HN 0.503 nan 8.230 nan 0.000 0.519 37 V N 1.095 120.959 119.914 -0.083 0.000 2.358 37 V HA -0.170 3.947 4.120 -0.005 0.000 0.246 37 V C 2.107 178.202 176.094 0.003 0.000 1.047 37 V CA 2.129 64.421 62.300 -0.014 0.000 1.035 37 V CB -0.621 31.208 31.823 0.011 0.000 0.658 37 V HN 0.431 nan 8.190 nan 0.000 0.452 38 D N -0.017 120.372 120.400 -0.019 0.000 2.097 38 D HA -0.138 4.500 4.640 -0.005 0.000 0.195 38 D C 1.956 178.204 176.300 -0.086 0.000 0.989 38 D CA 1.095 55.105 54.000 0.017 0.000 0.827 38 D CB -0.376 40.491 40.800 0.112 0.000 0.966 38 D HN 0.308 nan 8.370 nan 0.000 0.456 39 L N 1.040 122.142 121.223 -0.202 0.000 2.012 39 L HA -0.117 4.220 4.340 -0.005 0.000 0.210 39 L C 2.103 178.844 176.870 -0.214 0.000 1.073 39 L CA 1.913 56.600 54.840 -0.255 0.000 0.748 39 L CB -0.911 40.928 42.059 -0.367 0.000 0.891 39 L HN -0.007 nan 8.230 nan 0.000 0.431 40 A N -0.513 122.180 122.820 -0.212 0.000 1.908 40 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 40 A C 2.460 179.796 177.584 -0.412 0.000 1.181 40 A CA 2.059 53.900 52.037 -0.327 0.000 0.627 40 A CB -1.215 17.590 19.000 -0.326 0.000 0.818 40 A HN 0.608 nan 8.150 nan 0.000 0.445 41 A N -0.590 122.129 122.820 -0.168 0.000 1.902 41 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 41 A C 1.976 179.508 177.584 -0.086 0.000 1.181 41 A CA 1.652 53.670 52.037 -0.031 0.000 0.623 41 A CB -0.405 18.647 19.000 0.087 0.000 0.818 41 A HN 0.480 nan 8.150 nan 0.000 0.443 42 E N -0.039 120.116 120.200 -0.074 0.000 2.051 42 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 42 E C 1.998 178.599 176.600 0.003 0.000 0.991 42 E CA 1.211 57.609 56.400 -0.003 0.000 0.799 42 E CB -0.413 29.283 29.700 -0.008 0.000 0.748 42 E HN 0.726 nan 8.360 nan 0.000 0.449 43 I N 1.224 121.721 120.570 -0.121 0.000 2.226 43 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 43 I C 2.532 178.459 176.117 -0.317 0.000 1.100 43 I CA 1.139 62.358 61.300 -0.135 0.000 1.374 43 I CB -0.335 37.591 38.000 -0.124 0.000 1.057 43 I HN -0.006 nan 8.210 nan 0.000 0.413 44 A N 0.728 123.186 122.820 -0.604 0.000 1.902 44 A HA -0.278 4.039 4.320 -0.005 0.000 0.217 44 A C 2.389 179.606 177.584 -0.612 0.000 1.181 44 A CA 2.093 53.427 52.037 -1.171 0.000 0.623 44 A CB -0.569 17.937 19.000 -0.823 0.000 0.818 44 A HN 0.390 nan 8.150 nan 0.000 0.443 45 K N -1.361 118.864 120.400 -0.293 0.000 2.057 45 K HA -0.206 4.112 4.320 -0.005 0.000 0.207 45 K C 1.984 178.453 176.600 -0.218 0.000 1.049 45 K CA 1.526 57.689 56.287 -0.206 0.000 0.931 45 K CB -0.335 32.068 32.500 -0.161 0.000 0.714 45 K HN 0.642 nan 8.250 nan 0.000 0.440 46 H N -0.702 118.273 119.070 -0.158 0.000 2.423 46 H HA -0.050 4.509 4.556 0.004 0.000 0.297 46 H C 1.725 177.006 175.328 -0.079 0.000 1.075 46 H CA 1.462 57.452 56.048 -0.097 0.000 1.342 46 H CB 0.153 29.870 29.762 -0.075 0.000 1.395 46 H HN 0.335 nan 8.280 nan 0.000 0.530 47 C N -0.096 119.192 119.300 -0.020 0.000 2.791 47 C HA 0.276 4.733 4.460 -0.005 0.000 0.270 47 C C 1.499 176.519 174.990 0.049 0.000 1.257 47 C CA 0.415 59.466 59.018 0.055 0.000 1.699 47 C CB -0.545 27.316 27.740 0.202 0.000 1.904 47 C HN 0.753 nan 8.230 nan 0.000 0.603 48 G N 2.084 110.834 108.800 -0.083 0.000 2.314 48 G HA2 -0.236 3.722 3.960 -0.005 0.000 0.292 48 G HA3 -0.236 3.722 3.960 -0.005 0.000 0.292 48 G C -0.368 174.581 174.900 0.082 0.000 1.059 48 G CA 0.664 45.747 45.100 -0.028 0.000 0.982 48 G HN 0.782 nan 8.290 nan 0.000 0.505 49 F N -1.741 118.246 119.950 0.060 0.000 2.613 49 F HA 0.898 5.423 4.527 -0.004 0.000 0.314 49 F C -0.314 175.574 175.800 0.145 0.000 1.075 49 F CA -2.607 55.440 58.000 0.078 0.000 0.945 49 F CB 1.170 40.209 39.000 0.064 0.000 1.310 49 F HN -0.050 nan 8.300 nan 0.000 0.467 50 K N 1.875 122.557 120.400 0.470 0.000 2.098 50 K HA 0.457 4.774 4.320 -0.005 0.000 0.258 50 K C -1.293 175.615 176.600 0.513 0.000 0.973 50 K CA -0.438 56.047 56.287 0.329 0.000 0.898 50 K CB 1.722 34.301 32.500 0.133 0.000 1.057 50 K HN 0.942 nan 8.250 nan 0.000 0.447 51 Y N -2.051 118.394 120.300 0.241 0.000 2.625 51 Y HA 0.564 5.108 4.550 -0.010 0.000 0.338 51 Y C -1.050 174.919 175.900 0.115 0.000 1.123 51 Y CA -1.364 56.859 58.100 0.205 0.000 1.046 51 Y CB 1.589 40.259 38.460 0.349 0.000 1.299 51 Y HN 0.467 nan 8.280 nan 0.000 0.464 52 K N 2.948 123.440 120.400 0.153 0.000 2.502 52 K HA 0.547 4.864 4.320 -0.005 0.000 0.254 52 K C -1.769 174.925 176.600 0.158 0.000 0.947 52 K CA -0.587 55.742 56.287 0.071 0.000 0.834 52 K CB 1.147 33.671 32.500 0.040 0.000 1.112 52 K HN 0.895 nan 8.250 nan 0.000 0.427 53 L N 3.819 125.146 121.223 0.174 0.000 2.367 53 L HA 0.264 4.601 4.340 -0.005 0.000 0.275 53 L C 0.241 177.129 176.870 0.030 0.000 1.129 53 L CA -0.126 54.777 54.840 0.105 0.000 0.839 53 L CB 1.012 43.117 42.059 0.076 0.000 1.133 53 L HN 0.749 nan 8.230 nan 0.000 0.453 54 T N 0.896 115.428 114.554 -0.037 0.000 2.879 54 T HA 0.511 4.859 4.350 -0.005 0.000 0.290 54 T C -0.350 174.287 174.700 -0.105 0.000 0.993 54 T CA -0.857 61.221 62.100 -0.038 0.000 0.975 54 T CB 1.440 70.305 68.868 -0.005 0.000 0.981 54 T HN 0.151 nan 8.240 nan 0.000 0.439 55 I N 3.607 124.110 120.570 -0.113 0.000 2.471 55 I HA 0.134 4.302 4.170 -0.005 0.000 0.286 55 I C 1.201 177.269 176.117 -0.082 0.000 1.079 55 I CA -0.752 60.469 61.300 -0.132 0.000 1.398 55 I CB 0.989 38.927 38.000 -0.104 0.000 1.403 55 I HN 0.666 nan 8.210 nan 0.000 0.530 56 V N 7.958 127.812 119.914 -0.100 0.000 2.584 56 V HA 0.010 4.127 4.120 -0.005 0.000 0.303 56 V C 1.653 177.717 176.094 -0.050 0.000 1.035 56 V CA 0.904 63.159 62.300 -0.074 0.000 1.172 56 V CB 0.922 32.683 31.823 -0.102 0.000 0.896 56 V HN 1.041 nan 8.190 nan 0.000 0.486 57 G N 5.119 113.904 108.800 -0.024 0.000 2.469 57 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.219 57 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.219 57 G C 0.868 175.763 174.900 -0.009 0.000 1.150 57 G CA 0.991 46.085 45.100 -0.010 0.000 0.763 57 G HN 1.025 nan 8.290 nan 0.000 0.561 58 D N -0.730 119.666 120.400 -0.007 0.000 2.339 58 D HA 0.231 4.868 4.640 -0.005 0.000 0.217 58 D C 1.667 177.960 176.300 -0.013 0.000 1.050 58 D CA 0.431 54.430 54.000 -0.000 0.000 0.856 58 D CB -0.669 40.141 40.800 0.016 0.000 0.922 58 D HN 0.505 nan 8.370 nan 0.000 0.518 59 G N 0.398 109.172 108.800 -0.043 0.000 2.203 59 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.263 59 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.263 59 G C 0.043 174.882 174.900 -0.102 0.000 1.012 59 G CA 0.583 45.637 45.100 -0.076 0.000 0.749 59 G HN 0.496 nan 8.290 nan 0.000 0.512 60 K N -1.696 118.652 120.400 -0.085 0.000 2.221 60 K HA 0.604 4.921 4.320 -0.005 0.000 0.243 60 K C 0.678 177.199 176.600 -0.131 0.000 0.968 60 K CA -1.063 55.196 56.287 -0.047 0.000 0.846 60 K CB 1.124 33.657 32.500 0.056 0.000 1.141 60 K HN 0.015 nan 8.250 nan 0.000 0.434 61 Y N 0.523 120.852 120.300 0.048 0.000 2.176 61 Y HA 0.063 4.610 4.550 -0.005 0.000 0.291 61 Y C 1.134 177.084 175.900 0.083 0.000 1.122 61 Y CA 1.160 59.285 58.100 0.041 0.000 1.128 61 Y CB 0.454 38.934 38.460 0.033 0.000 1.005 61 Y HN 0.789 nan 8.280 nan 0.000 0.509 62 G N -0.728 108.242 108.800 0.283 0.000 2.404 62 G HA2 0.477 4.434 3.960 -0.005 0.000 0.230 62 G HA3 0.477 4.434 3.960 -0.005 0.000 0.230 62 G C -1.730 173.402 174.900 0.385 0.000 1.516 62 G CA -0.504 44.779 45.100 0.305 0.000 1.026 62 G HN 0.459 nan 8.290 nan 0.000 0.660 63 A N 2.260 125.282 122.820 0.338 0.000 2.572 63 A HA 0.935 5.253 4.320 -0.005 0.000 0.295 63 A C -0.284 177.154 177.584 -0.242 0.000 1.072 63 A CA -0.764 51.350 52.037 0.129 0.000 0.691 63 A CB 1.783 20.808 19.000 0.041 0.000 1.291 63 A HN 1.145 nan 8.150 nan 0.000 0.404 64 R N 1.204 121.197 120.500 -0.845 0.000 2.297 64 R HA 0.259 4.596 4.340 -0.005 0.000 0.308 64 R C -0.931 175.078 176.300 -0.486 0.000 1.029 64 R CA -0.488 54.952 56.100 -1.100 0.000 0.929 64 R CB 0.730 30.010 30.300 -1.701 0.000 1.046 64 R HN 0.787 nan 8.270 nan 0.000 0.461 65 D N 3.692 123.899 120.400 -0.322 0.000 2.363 65 D HA -0.005 4.632 4.640 -0.005 0.000 0.263 65 D C 0.752 176.952 176.300 -0.166 0.000 1.258 65 D CA 0.254 54.149 54.000 -0.174 0.000 0.907 65 D CB 1.322 42.058 40.800 -0.107 0.000 1.107 65 D HN 0.703 nan 8.370 nan 0.000 0.495 66 A N 3.613 126.356 122.820 -0.129 0.000 2.076 66 A HA -0.194 4.123 4.320 -0.005 0.000 0.220 66 A C 1.839 179.383 177.584 -0.066 0.000 1.160 66 A CA 2.397 54.376 52.037 -0.096 0.000 0.653 66 A CB -0.487 18.476 19.000 -0.062 0.000 0.801 66 A HN 0.719 nan 8.150 nan 0.000 0.455 67 D N -1.259 119.106 120.400 -0.057 0.000 2.232 67 D HA -0.027 4.610 4.640 -0.005 0.000 0.220 67 D C 2.140 178.416 176.300 -0.039 0.000 0.982 67 D CA 1.896 55.873 54.000 -0.038 0.000 0.892 67 D CB -1.182 nan 40.800 nan 0.000 1.040 67 D HN 0.625 nan 8.370 nan 0.000 0.463 68 T N -3.785 110.742 114.554 -0.045 0.000 3.085 68 T HA 0.294 4.641 4.350 -0.005 0.000 0.263 68 T C 1.890 176.567 174.700 -0.038 0.000 1.127 68 T CA 2.360 64.439 62.100 -0.036 0.000 1.103 68 T CB -0.253 68.595 68.868 -0.034 0.000 0.921 68 T HN 1.382 nan 8.240 nan 0.000 0.510 69 K N 0.192 120.545 120.400 -0.079 0.000 3.209 69 K HA -0.137 4.180 4.320 -0.005 0.000 0.289 69 K C 0.203 176.748 176.600 -0.092 0.000 1.191 69 K CA 1.488 57.710 56.287 -0.108 0.000 0.851 69 K CB -2.963 29.517 32.500 -0.035 0.000 1.242 69 K HN 0.798 nan 8.250 nan 0.000 0.480 70 I N -0.228 120.299 120.570 -0.072 0.000 2.353 70 I HA 0.506 4.674 4.170 -0.005 0.000 0.293 70 I C 0.652 176.788 176.117 0.033 0.000 0.992 70 I CA -1.087 60.255 61.300 0.070 0.000 1.268 70 I CB 1.220 39.244 38.000 0.039 0.000 1.387 70 I HN 0.352 nan 8.210 nan 0.000 0.478 71 W N 6.148 127.604 121.300 0.259 0.000 2.272 71 W HA 0.199 4.857 4.660 -0.003 0.000 0.318 71 W C 0.468 177.108 176.519 0.202 0.000 1.255 71 W CA -0.082 57.366 57.345 0.172 0.000 1.200 71 W CB 0.557 30.054 29.460 0.061 0.000 1.170 71 W HN 0.525 nan 8.180 nan 0.000 0.549 72 N N 1.411 120.319 118.700 0.347 0.000 2.879 72 N HA 0.784 5.522 4.740 -0.005 0.000 0.329 72 N C 0.644 176.282 175.510 0.213 0.000 1.337 72 N CA -0.020 53.169 53.050 0.231 0.000 0.844 72 N CB -0.216 38.349 38.487 0.130 0.000 1.236 72 N HN 0.665 nan 8.380 nan 0.000 0.601 73 G N -0.547 108.329 108.800 0.127 0.000 2.578 73 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.275 73 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.275 73 G C 0.660 175.590 174.900 0.049 0.000 1.271 73 G CA 0.670 45.814 45.100 0.073 0.000 0.941 73 G HN 0.666 nan 8.290 nan 0.000 0.564 74 M N -0.589 119.014 119.600 0.004 0.000 2.175 74 M HA -0.080 4.397 4.480 -0.005 0.000 0.264 74 M C 2.795 179.074 176.300 -0.034 0.000 1.063 74 M CA 1.882 57.164 55.300 -0.029 0.000 1.119 74 M CB -0.485 32.082 32.600 -0.055 0.000 1.377 74 M HN 0.369 nan 8.290 nan 0.000 0.415 75 V N 0.256 120.168 119.914 -0.004 0.000 2.287 75 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 75 V C 2.580 178.594 176.094 -0.132 0.000 1.053 75 V CA 2.227 64.457 62.300 -0.118 0.000 1.027 75 V CB -1.685 30.077 31.823 -0.102 0.000 0.646 75 V HN 0.626 nan 8.190 nan 0.000 0.447 76 G N -0.881 107.962 108.800 0.071 0.000 2.422 76 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.218 76 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.218 76 G C 1.487 176.443 174.900 0.094 0.000 1.146 76 G CA 0.851 46.045 45.100 0.158 0.000 0.769 76 G HN 0.555 nan 8.290 nan 0.000 0.547 77 E N -0.339 119.895 120.200 0.056 0.000 2.153 77 E HA -0.014 4.333 4.350 -0.005 0.000 0.194 77 E C 2.510 179.082 176.600 -0.046 0.000 0.988 77 E CA 0.410 56.829 56.400 0.032 0.000 0.811 77 E CB -0.086 29.616 29.700 0.003 0.000 0.746 77 E HN 0.426 nan 8.360 nan 0.000 0.466 78 L N -0.281 120.864 121.223 -0.130 0.000 2.095 78 L HA -0.110 4.228 4.340 -0.005 0.000 0.204 78 L C 2.355 179.074 176.870 -0.251 0.000 1.080 78 L CA 0.428 55.155 54.840 -0.189 0.000 0.759 78 L CB -0.260 41.651 42.059 -0.247 0.000 0.914 78 L HN 0.045 nan 8.230 nan 0.000 0.439 79 V N -0.826 118.859 119.914 -0.382 0.000 2.332 79 V HA -0.301 3.816 4.120 -0.005 0.000 0.248 79 V C 1.732 177.487 176.094 -0.565 0.000 1.055 79 V CA 1.796 63.752 62.300 -0.572 0.000 1.038 79 V CB -0.647 30.659 31.823 -0.862 0.000 0.651 79 V HN 0.374 nan 8.190 nan 0.000 0.450 80 Y N 0.275 120.554 120.300 -0.036 0.000 2.470 80 Y HA 0.470 5.017 4.550 -0.005 0.000 0.284 80 Y C 1.791 177.674 175.900 -0.028 0.000 1.188 80 Y CA -0.037 58.053 58.100 -0.016 0.000 1.269 80 Y CB -0.329 38.136 38.460 0.009 0.000 1.094 80 Y HN 0.307 nan 8.280 nan 0.000 0.518 81 G N 0.175 108.981 108.800 0.010 0.000 2.160 81 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.251 81 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.251 81 G C 1.305 176.208 174.900 0.005 0.000 1.008 81 G CA 0.488 45.584 45.100 -0.006 0.000 0.724 81 G HN 0.254 nan 8.290 nan 0.000 0.514 82 K N -0.370 120.042 120.400 0.020 0.000 2.243 82 K HA 0.483 4.800 4.320 -0.005 0.000 0.201 82 K C 1.258 177.850 176.600 -0.013 0.000 1.051 82 K CA 1.296 57.592 56.287 0.015 0.000 0.970 82 K CB 0.205 32.727 32.500 0.036 0.000 0.755 82 K HN 1.111 nan 8.250 nan 0.000 0.465 83 A N 0.819 123.617 122.820 -0.037 0.000 2.469 83 A HA 0.448 4.765 4.320 -0.005 0.000 0.299 83 A C -0.390 177.143 177.584 -0.086 0.000 1.098 83 A CA -0.664 51.340 52.037 -0.056 0.000 0.737 83 A CB 1.242 20.206 19.000 -0.059 0.000 1.312 83 A HN -0.063 nan 8.150 nan 0.000 0.414 84 D N -0.091 120.249 120.400 -0.100 0.000 2.301 84 D HA 0.201 4.838 4.640 -0.005 0.000 0.206 84 D C 0.122 176.327 176.300 -0.158 0.000 0.979 84 D CA 1.132 55.051 54.000 -0.135 0.000 0.874 84 D CB 0.762 41.465 40.800 -0.161 0.000 0.968 84 D HN 0.471 nan 8.370 nan 0.000 0.510 85 I N -0.362 120.122 120.570 -0.143 0.000 2.908 85 I HA 0.444 4.611 4.170 -0.005 0.000 0.300 85 I C -2.048 174.005 176.117 -0.107 0.000 1.385 85 I CA -0.859 60.358 61.300 -0.139 0.000 1.004 85 I CB 2.184 40.092 38.000 -0.154 0.000 1.309 85 I HN -0.192 nan 8.210 nan 0.000 0.449 86 A N 7.658 130.419 122.820 -0.099 0.000 2.304 86 A HA 0.797 5.114 4.320 -0.005 0.000 0.314 86 A C -1.097 176.469 177.584 -0.031 0.000 1.187 86 A CA -0.413 51.582 52.037 -0.071 0.000 0.810 86 A CB 0.725 19.679 19.000 -0.078 0.000 1.183 86 A HN 0.558 nan 8.150 nan 0.000 0.487 87 I N 2.583 123.128 120.570 -0.042 0.000 2.464 87 I HA 0.599 4.766 4.170 -0.005 0.000 0.277 87 I C 0.226 176.323 176.117 -0.034 0.000 1.040 87 I CA 0.089 61.360 61.300 -0.048 0.000 1.153 87 I CB 1.176 39.112 38.000 -0.106 0.000 1.274 87 I HN 0.810 nan 8.210 nan 0.000 0.469 88 A N 7.524 130.363 122.820 0.032 0.000 2.536 88 A HA 0.722 5.039 4.320 -0.005 0.000 0.293 88 A C -2.795 174.731 177.584 -0.096 0.000 1.119 88 A CA -0.882 51.133 52.037 -0.036 0.000 0.654 88 A CB 1.260 20.204 19.000 -0.092 0.000 1.291 88 A HN 0.326 nan 8.150 nan 0.000 0.439 89 P HA 0.293 nan 4.420 nan 0.000 0.226 89 P C -0.867 175.820 177.300 -1.023 0.000 1.783 89 P CA 0.175 62.438 63.100 -1.395 0.000 0.980 89 P CB -0.392 30.260 31.700 -1.746 0.000 1.967 90 L N 1.970 122.938 121.223 -0.425 0.000 2.257 90 L HA 0.351 4.688 4.340 -0.005 0.000 0.290 90 L C 0.047 176.925 176.870 0.013 0.000 1.044 90 L CA 0.051 54.870 54.840 -0.035 0.000 0.810 90 L CB 0.883 43.059 42.059 0.195 0.000 1.193 90 L HN -0.058 nan 8.230 nan 0.000 0.425 91 T N 6.214 120.777 114.554 0.015 0.000 2.901 91 T HA 0.332 4.679 4.350 -0.005 0.000 0.301 91 T C 0.528 175.045 174.700 -0.305 0.000 1.012 91 T CA 0.045 62.135 62.100 -0.016 0.000 1.135 91 T CB 0.169 69.024 68.868 -0.022 0.000 0.936 91 T HN 0.422 nan 8.240 nan 0.000 0.539 92 I N 4.309 124.551 120.570 -0.547 0.000 2.436 92 I HA 0.221 4.388 4.170 -0.005 0.000 0.289 92 I C 1.081 176.935 176.117 -0.438 0.000 1.083 92 I CA -0.064 60.660 61.300 -0.959 0.000 1.372 92 I CB 0.113 37.663 38.000 -0.750 0.000 1.408 92 I HN 0.729 nan 8.210 nan 0.000 0.516 93 T N 1.813 116.192 114.554 -0.291 0.000 2.901 93 T HA 0.261 4.609 4.350 -0.005 0.000 0.293 93 T C 0.602 175.339 174.700 0.062 0.000 1.084 93 T CA -0.651 61.423 62.100 -0.044 0.000 1.008 93 T CB 1.400 70.293 68.868 0.041 0.000 1.170 93 T HN 0.470 nan 8.240 nan 0.000 0.509 94 Y N 2.062 122.363 120.300 0.002 0.000 2.097 94 Y HA -0.139 4.408 4.550 -0.004 0.000 0.282 94 Y C 2.513 178.458 175.900 0.076 0.000 1.152 94 Y CA 2.804 60.922 58.100 0.029 0.000 1.136 94 Y CB -0.635 37.835 38.460 0.016 0.000 0.975 94 Y HN 0.528 nan 8.280 nan 0.000 0.498 95 V N -0.935 119.156 119.914 0.295 0.000 2.490 95 V HA -0.230 3.887 4.120 -0.005 0.000 0.250 95 V C 2.116 178.325 176.094 0.191 0.000 1.061 95 V CA 2.082 64.551 62.300 0.282 0.000 1.064 95 V CB -0.792 31.267 31.823 0.394 0.000 0.670 95 V HN 0.342 nan 8.190 nan 0.000 0.461 96 R N 0.337 120.919 120.500 0.138 0.000 2.075 96 R HA -0.027 4.310 4.340 -0.005 0.000 0.226 96 R C 2.385 178.674 176.300 -0.018 0.000 1.114 96 R CA 1.364 57.460 56.100 -0.008 0.000 0.972 96 R CB -0.323 30.114 30.300 0.229 0.000 0.869 96 R HN 0.577 nan 8.270 nan 0.000 0.437 97 E N 1.328 121.579 120.200 0.086 0.000 2.333 97 E HA -0.172 4.175 4.350 -0.005 0.000 0.198 97 E C 1.231 177.749 176.600 -0.136 0.000 1.007 97 E CA 1.113 57.537 56.400 0.039 0.000 0.845 97 E CB 0.139 29.849 29.700 0.016 0.000 0.766 97 E HN 0.318 nan 8.360 nan 0.000 0.507 98 E N -0.829 119.253 120.200 -0.197 0.000 2.274 98 E HA -0.103 4.244 4.350 -0.005 0.000 0.194 98 E C 1.754 178.253 176.600 -0.167 0.000 0.996 98 E CA 1.248 57.533 56.400 -0.192 0.000 0.840 98 E CB 0.364 29.971 29.700 -0.154 0.000 0.772 98 E HN 0.377 nan 8.360 nan 0.000 0.491 99 V N -1.565 118.198 119.914 -0.252 0.000 3.635 99 V HA 0.273 4.390 4.120 -0.005 0.000 0.266 99 V C 0.773 176.641 176.094 -0.378 0.000 1.316 99 V CA -0.276 61.821 62.300 -0.338 0.000 1.060 99 V CB -0.222 31.263 31.823 -0.564 0.000 0.820 99 V HN 0.117 nan 8.190 nan 0.000 0.447 100 I N -2.827 117.514 120.570 -0.383 0.000 3.174 100 I HA 0.747 4.914 4.170 -0.005 0.000 0.313 100 I C -1.584 174.311 176.117 -0.370 0.000 1.155 100 I CA -0.812 60.239 61.300 -0.414 0.000 0.977 100 I CB 2.251 39.913 38.000 -0.563 0.000 1.248 100 I HN -0.189 nan 8.210 nan 0.000 0.453 101 D N 1.727 121.906 120.400 -0.368 0.000 2.181 101 D HA 0.599 5.236 4.640 -0.005 0.000 0.248 101 D C -1.363 174.723 176.300 -0.357 0.000 1.020 101 D CA 0.268 54.122 54.000 -0.243 0.000 0.891 101 D CB 1.960 42.672 40.800 -0.147 0.000 1.187 101 D HN 0.311 nan 8.370 nan 0.000 0.443 102 F N 0.253 120.173 119.950 -0.051 0.000 2.551 102 F HA 0.248 4.772 4.527 -0.005 0.000 0.316 102 F C 0.886 176.687 175.800 0.003 0.000 1.089 102 F CA -0.827 57.162 58.000 -0.018 0.000 0.915 102 F CB 1.635 40.622 39.000 -0.020 0.000 1.186 102 F HN 0.144 nan 8.300 nan 0.000 0.456 103 S N 2.200 118.055 115.700 0.258 0.000 2.634 103 S HA 0.443 4.910 4.470 -0.005 0.000 0.261 103 S C -0.080 174.615 174.600 0.159 0.000 1.271 103 S CA -0.999 57.303 58.200 0.170 0.000 0.985 103 S CB 0.671 63.975 63.200 0.173 0.000 0.968 103 S HN 0.391 nan 8.310 nan 0.000 0.568 104 K N 1.810 122.274 120.400 0.106 0.000 2.336 104 K HA 0.271 4.588 4.320 -0.005 0.000 0.262 104 K C -2.279 174.370 176.600 0.082 0.000 0.992 104 K CA -1.793 54.532 56.287 0.064 0.000 0.927 104 K CB -0.492 32.035 32.500 0.045 0.000 0.956 104 K HN 0.550 nan 8.250 nan 0.000 0.495 105 P HA -0.041 nan 4.420 nan 0.000 0.267 105 P C 0.057 177.387 177.300 0.050 0.000 1.200 105 P CA 0.224 63.290 63.100 -0.056 0.000 0.772 105 P CB 0.132 31.735 31.700 -0.162 0.000 0.855 106 F N 0.165 120.163 119.950 0.081 0.000 2.678 106 F HA 0.570 5.096 4.527 -0.003 0.000 0.305 106 F C 0.431 176.302 175.800 0.119 0.000 1.090 106 F CA -0.562 57.508 58.000 0.117 0.000 1.272 106 F CB 0.287 39.396 39.000 0.182 0.000 1.060 106 F HN 0.103 nan 8.300 nan 0.000 0.576 107 M N 0.552 119.993 119.600 -0.265 0.000 2.414 107 M HA 0.494 4.971 4.480 -0.005 0.000 0.287 107 M C -1.626 174.413 176.300 -0.435 0.000 1.181 107 M CA -0.254 54.880 55.300 -0.277 0.000 0.933 107 M CB 2.169 34.605 32.600 -0.274 0.000 1.732 107 M HN -0.091 nan 8.290 nan 0.000 0.486 108 S N 5.014 120.508 115.700 -0.342 0.000 2.501 108 S HA 0.922 5.389 4.470 -0.005 0.000 0.301 108 S C -1.086 173.288 174.600 -0.376 0.000 1.096 108 S CA -0.797 57.201 58.200 -0.338 0.000 1.063 108 S CB 1.528 64.601 63.200 -0.212 0.000 1.042 108 S HN 0.596 nan 8.310 nan 0.000 0.494 109 L N -0.538 120.450 121.223 -0.392 0.000 2.947 109 L HA 1.027 5.364 4.340 -0.005 0.000 0.272 109 L C -0.479 176.218 176.870 -0.289 0.000 1.071 109 L CA -0.836 53.798 54.840 -0.343 0.000 0.987 109 L CB 0.828 42.618 42.059 -0.449 0.000 1.577 109 L HN 0.813 nan 8.230 nan 0.000 0.373 110 G N -0.205 108.445 108.800 -0.250 0.000 2.632 110 G HA2 0.563 4.520 3.960 -0.005 0.000 0.292 110 G HA3 0.563 4.520 3.960 -0.005 0.000 0.292 110 G C -1.299 173.450 174.900 -0.251 0.000 1.465 110 G CA -0.796 44.149 45.100 -0.257 0.000 0.824 110 G HN 0.635 nan 8.290 nan 0.000 0.509 111 I N 1.603 121.964 120.570 -0.348 0.000 2.710 111 I HA 0.305 4.473 4.170 -0.005 0.000 0.286 111 I C 1.002 176.990 176.117 -0.215 0.000 1.181 111 I CA 0.514 61.619 61.300 -0.325 0.000 1.430 111 I CB 0.960 38.623 38.000 -0.562 0.000 1.367 111 I HN 0.624 nan 8.210 nan 0.000 0.577 112 S N 6.158 121.779 115.700 -0.131 0.000 2.697 112 S HA 0.726 5.194 4.470 -0.005 0.000 0.289 112 S C -0.781 173.793 174.600 -0.043 0.000 1.149 112 S CA -0.983 57.175 58.200 -0.071 0.000 0.850 112 S CB 1.771 64.943 63.200 -0.047 0.000 1.151 112 S HN 0.402 nan 8.310 nan 0.000 0.491 113 I N 1.500 122.061 120.570 -0.015 0.000 2.378 113 I HA 0.418 4.586 4.170 -0.005 0.000 0.291 113 I C -0.346 175.779 176.117 0.014 0.000 0.992 113 I CA -0.496 60.800 61.300 -0.007 0.000 1.154 113 I CB 1.742 39.737 38.000 -0.008 0.000 1.315 113 I HN 0.647 nan 8.210 nan 0.000 0.448 114 M N 8.555 128.178 119.600 0.039 0.000 2.268 114 M HA 0.652 5.129 4.480 -0.005 0.000 0.344 114 M C -1.191 175.167 176.300 0.098 0.000 1.106 114 M CA -0.504 54.850 55.300 0.090 0.000 1.010 114 M CB 1.411 34.108 32.600 0.161 0.000 1.649 114 M HN 0.639 nan 8.290 nan 0.000 0.443 115 I N 0.924 121.542 120.570 0.080 0.000 2.934 115 I HA 0.611 4.779 4.170 -0.005 0.000 0.306 115 I C -1.149 175.015 176.117 0.079 0.000 1.110 115 I CA -1.172 60.170 61.300 0.071 0.000 1.019 115 I CB 2.006 40.029 38.000 0.039 0.000 1.227 115 I HN 0.689 nan 8.210 nan 0.000 0.434 116 K N 3.105 123.551 120.400 0.078 0.000 2.322 116 K HA 0.264 4.581 4.320 -0.005 0.000 0.283 116 K C -0.390 176.240 176.600 0.051 0.000 1.042 116 K CA -0.347 55.982 56.287 0.069 0.000 0.958 116 K CB 0.740 33.283 32.500 0.071 0.000 0.984 116 K HN 0.554 nan 8.250 nan 0.000 0.473 117 K N 2.402 122.829 120.400 0.045 0.000 2.543 117 K HA -0.097 4.220 4.320 -0.005 0.000 0.279 117 K C 0.805 177.423 176.600 0.030 0.000 1.001 117 K CA 1.332 57.640 56.287 0.035 0.000 1.088 117 K CB 0.114 32.633 32.500 0.031 0.000 0.863 117 K HN 0.987 nan 8.250 nan 0.000 0.488 118 G N 2.210 111.025 108.800 0.025 0.000 2.213 118 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.236 118 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.236 118 G C 0.237 175.148 174.900 0.019 0.000 0.991 118 G CA 0.009 45.121 45.100 0.020 0.000 0.629 118 G HN 0.583 nan 8.290 nan 0.000 0.517 119 T N 3.890 118.458 114.554 0.023 0.000 2.902 119 T HA 0.435 4.782 4.350 -0.005 0.000 0.301 119 T C -1.645 173.060 174.700 0.009 0.000 1.012 119 T CA 0.310 62.422 62.100 0.019 0.000 1.151 119 T CB 1.447 70.329 68.868 0.025 0.000 0.946 119 T HN 0.193 nan 8.240 nan 0.000 0.542 120 P HA 0.294 nan 4.420 nan 0.000 0.226 120 P C -0.832 176.460 177.300 -0.013 0.000 1.783 120 P CA -0.010 63.088 63.100 -0.003 0.000 0.980 120 P CB -0.333 31.366 31.700 -0.002 0.000 1.967 121 I N 0.649 121.210 120.570 -0.015 0.000 2.619 121 I HA 0.321 4.488 4.170 -0.005 0.000 0.292 121 I C 0.928 177.033 176.117 -0.021 0.000 1.100 121 I CA -0.702 60.581 61.300 -0.030 0.000 1.043 121 I CB 1.903 39.875 38.000 -0.047 0.000 1.239 121 I HN 0.062 nan 8.210 nan 0.000 0.420 122 E N 3.264 123.450 120.200 -0.023 0.000 2.676 122 E HA 0.422 4.769 4.350 -0.005 0.000 0.225 122 E C 0.274 176.868 176.600 -0.010 0.000 0.944 122 E CA 0.558 56.951 56.400 -0.012 0.000 1.156 122 E CB 0.790 30.485 29.700 -0.008 0.000 1.117 122 E HN 0.728 nan 8.360 nan 0.000 0.523 123 S N -3.051 112.637 115.700 -0.021 0.000 2.611 123 S HA 0.687 5.155 4.470 -0.005 0.000 0.268 123 S C 1.308 175.897 174.600 -0.018 0.000 1.156 123 S CA 0.096 58.293 58.200 -0.005 0.000 0.817 123 S CB 1.013 64.214 63.200 0.002 0.000 1.122 123 S HN 0.922 nan 8.310 nan 0.000 0.466 124 A N 0.671 123.516 122.820 0.043 0.000 1.933 124 A HA 0.191 4.508 4.320 -0.005 0.000 0.218 124 A C 2.267 179.851 177.584 -0.000 0.000 1.175 124 A CA 2.293 54.374 52.037 0.073 0.000 0.628 124 A CB -1.961 17.240 19.000 0.335 0.000 0.814 124 A HN 1.409 nan 8.150 nan 0.000 0.444 125 E N 0.484 120.682 120.200 -0.004 0.000 2.058 125 E HA -0.292 4.055 4.350 -0.005 0.000 0.194 125 E C 1.624 178.191 176.600 -0.055 0.000 0.997 125 E CA 1.742 58.121 56.400 -0.035 0.000 0.801 125 E CB -0.999 28.680 29.700 -0.035 0.000 0.746 125 E HN 0.658 nan 8.360 nan 0.000 0.450 126 D N 0.316 120.680 120.400 -0.061 0.000 2.104 126 D HA -0.113 4.524 4.640 -0.005 0.000 0.194 126 D C 2.120 178.348 176.300 -0.121 0.000 0.994 126 D CA 1.189 55.145 54.000 -0.074 0.000 0.830 126 D CB -0.384 40.378 40.800 -0.063 0.000 0.959 126 D HN 0.432 nan 8.370 nan 0.000 0.452 127 L N 0.938 122.036 121.223 -0.208 0.000 2.012 127 L HA -0.207 4.130 4.340 -0.005 0.000 0.210 127 L C 2.580 179.265 176.870 -0.309 0.000 1.073 127 L CA 1.580 56.174 54.840 -0.410 0.000 0.748 127 L CB -0.635 40.926 42.059 -0.831 0.000 0.891 127 L HN 0.107 nan 8.230 nan 0.000 0.431 128 S N -0.576 115.015 115.700 -0.182 0.000 2.419 128 S HA -0.197 4.270 4.470 -0.005 0.000 0.233 128 S C 1.867 176.457 174.600 -0.016 0.000 1.016 128 S CA 1.005 59.193 58.200 -0.020 0.000 0.974 128 S CB -0.237 62.979 63.200 0.026 0.000 0.786 128 S HN 0.398 nan 8.310 nan 0.000 0.492 129 K N 0.771 121.145 120.400 -0.044 0.000 2.314 129 K HA 0.086 4.403 4.320 -0.005 0.000 0.198 129 K C 0.787 177.364 176.600 -0.038 0.000 1.045 129 K CA 0.442 56.710 56.287 -0.033 0.000 0.988 129 K CB 0.100 32.580 32.500 -0.033 0.000 0.783 129 K HN 0.705 nan 8.250 nan 0.000 0.484 130 Q N -1.299 118.469 119.800 -0.053 0.000 2.240 130 Q HA 0.287 4.625 4.340 -0.005 0.000 0.260 130 Q C 0.272 176.228 176.000 -0.073 0.000 1.018 130 Q CA -0.461 55.311 55.803 -0.051 0.000 0.898 130 Q CB 1.422 30.133 28.738 -0.045 0.000 1.301 130 Q HN -0.220 nan 8.270 nan 0.000 0.469 131 T N -1.187 113.329 114.554 -0.063 0.000 2.964 131 T HA 0.131 4.478 4.350 -0.005 0.000 0.250 131 T C 1.682 176.352 174.700 -0.051 0.000 0.982 131 T CA 0.516 62.564 62.100 -0.087 0.000 0.959 131 T CB -0.042 68.795 68.868 -0.051 0.000 1.141 131 T HN 0.674 nan 8.240 nan 0.000 0.494 132 E N 1.753 121.940 120.200 -0.021 0.000 2.058 132 E HA 0.014 4.361 4.350 -0.005 0.000 0.194 132 E C 0.929 177.542 176.600 0.023 0.000 0.997 132 E CA 0.854 57.256 56.400 0.003 0.000 0.801 132 E CB -0.766 28.936 29.700 0.005 0.000 0.746 132 E HN 0.644 nan 8.360 nan 0.000 0.450 133 I N 1.155 121.740 120.570 0.025 0.000 2.312 133 I HA 0.488 4.655 4.170 -0.005 0.000 0.291 133 I C 0.540 176.724 176.117 0.111 0.000 1.031 133 I CA -0.743 60.594 61.300 0.063 0.000 1.293 133 I CB 1.383 39.407 38.000 0.040 0.000 1.403 133 I HN 0.379 nan 8.210 nan 0.000 0.484 134 A N 7.230 130.135 122.820 0.142 0.000 2.332 134 A HA 0.681 4.998 4.320 -0.005 0.000 0.258 134 A C -0.857 176.792 177.584 0.109 0.000 1.087 134 A CA -0.024 52.114 52.037 0.169 0.000 0.802 134 A CB 0.434 19.588 19.000 0.257 0.000 1.042 134 A HN 0.708 nan 8.150 nan 0.000 0.489 135 Y N -2.250 118.038 120.300 -0.020 0.000 2.552 135 Y HA 0.735 5.282 4.550 -0.005 0.000 0.337 135 Y C -0.046 175.773 175.900 -0.135 0.000 1.094 135 Y CA -0.571 57.342 58.100 -0.312 0.000 1.028 135 Y CB 0.685 39.025 38.460 -0.200 0.000 1.321 135 Y HN 1.141 nan 8.280 nan 0.000 0.456 136 G N 0.131 108.904 108.800 -0.044 0.000 2.706 136 G HA2 0.661 4.618 3.960 -0.005 0.000 0.307 136 G HA3 0.661 4.618 3.960 -0.005 0.000 0.307 136 G C -1.239 173.859 174.900 0.331 0.000 1.307 136 G CA -0.373 44.741 45.100 0.024 0.000 0.790 136 G HN 1.240 nan 8.290 nan 0.000 0.503 137 T N -3.369 111.487 114.554 0.504 0.000 2.716 137 T HA 0.701 5.048 4.350 -0.005 0.000 0.286 137 T C -0.222 174.883 174.700 0.675 0.000 1.052 137 T CA -0.350 62.108 62.100 0.597 0.000 1.024 137 T CB 1.366 70.543 68.868 0.514 0.000 1.349 137 T HN 0.575 nan 8.240 nan 0.000 0.525 138 T N 2.158 117.031 114.554 0.531 0.000 2.910 138 T HA 0.401 4.749 4.350 -0.005 0.000 0.293 138 T C -0.316 174.567 174.700 0.305 0.000 1.015 138 T CA -0.349 62.003 62.100 0.420 0.000 1.094 138 T CB 0.470 69.544 68.868 0.344 0.000 0.968 138 T HN 0.568 nan 8.240 nan 0.000 0.521 139 D N 1.045 121.589 120.400 0.240 0.000 2.358 139 D HA 0.240 4.877 4.640 -0.005 0.000 0.244 139 D C 0.491 176.870 176.300 0.132 0.000 1.163 139 D CA -0.019 54.053 54.000 0.121 0.000 0.945 139 D CB 0.634 41.491 40.800 0.094 0.000 1.152 139 D HN 0.598 nan 8.370 nan 0.000 0.451 140 S N -0.871 114.876 115.700 0.078 0.000 3.614 140 S HA -0.074 4.394 4.470 -0.005 0.000 0.360 140 S C 0.378 175.076 174.600 0.164 0.000 1.023 140 S CA 0.648 58.912 58.200 0.106 0.000 1.114 140 S CB -1.456 61.815 63.200 0.119 0.000 0.907 140 S HN 0.770 nan 8.310 nan 0.000 0.470 141 G N 0.526 109.404 108.800 0.131 0.000 2.866 141 G HA2 0.656 4.613 3.960 -0.005 0.000 0.289 141 G HA3 0.656 4.613 3.960 -0.005 0.000 0.289 141 G C 0.551 175.497 174.900 0.076 0.000 1.396 141 G CA 0.037 45.206 45.100 0.115 0.000 0.848 141 G HN 0.672 nan 8.290 nan 0.000 0.515 142 S N -1.211 114.510 115.700 0.035 0.000 2.423 142 S HA -0.089 4.378 4.470 -0.005 0.000 0.231 142 S C 2.004 176.624 174.600 0.033 0.000 1.014 142 S CA 2.138 60.354 58.200 0.028 0.000 0.965 142 S CB -0.437 62.755 63.200 -0.014 0.000 0.785 142 S HN 0.462 nan 8.310 nan 0.000 0.495 143 T N 2.188 116.760 114.554 0.031 0.000 2.737 143 T HA -0.005 4.342 4.350 -0.005 0.000 0.265 143 T C 1.761 176.630 174.700 0.282 0.000 1.038 143 T CA 1.516 63.674 62.100 0.096 0.000 1.144 143 T CB -0.273 68.649 68.868 0.090 0.000 0.866 143 T HN 0.529 nan 8.240 nan 0.000 0.434 144 K N 0.806 121.351 120.400 0.242 0.000 2.057 144 K HA -0.165 4.152 4.320 -0.005 0.000 0.207 144 K C 2.345 178.981 176.600 0.060 0.000 1.049 144 K CA 1.528 57.971 56.287 0.260 0.000 0.931 144 K CB -0.067 32.504 32.500 0.118 0.000 0.714 144 K HN 0.149 nan 8.250 nan 0.000 0.440 145 E N 0.154 120.353 120.200 -0.003 0.000 2.153 145 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 145 E C 1.614 178.127 176.600 -0.146 0.000 0.988 145 E CA 1.176 57.511 56.400 -0.110 0.000 0.811 145 E CB -0.353 29.328 29.700 -0.032 0.000 0.746 145 E HN 0.386 nan 8.360 nan 0.000 0.466 146 F N -0.328 119.493 119.950 -0.216 0.000 2.095 146 F HA -0.178 4.346 4.527 -0.005 0.000 0.298 146 F C 1.571 177.108 175.800 -0.438 0.000 1.104 146 F CA 1.641 59.425 58.000 -0.361 0.000 1.232 146 F CB -0.365 38.331 39.000 -0.506 0.000 0.987 146 F HN 0.058 nan 8.300 nan 0.000 0.475 147 F N 0.440 120.306 119.950 -0.140 0.000 2.206 147 F HA 0.015 4.539 4.527 -0.005 0.000 0.298 147 F C 2.668 178.090 175.800 -0.631 0.000 1.090 147 F CA 1.449 59.347 58.000 -0.171 0.000 1.323 147 F CB -0.853 38.343 39.000 0.326 0.000 1.028 147 F HN -0.120 nan 8.300 nan 0.000 0.492 148 R N 0.436 120.315 120.500 -1.036 0.000 2.096 148 R HA -0.116 4.221 4.340 -0.005 0.000 0.235 148 R C 1.845 177.675 176.300 -0.784 0.000 1.127 148 R CA 1.271 56.334 56.100 -1.729 0.000 0.968 148 R CB 0.017 29.518 30.300 -1.332 0.000 0.861 148 R HN 0.048 nan 8.270 nan 0.000 0.440 149 R N 0.186 120.376 120.500 -0.517 0.000 2.290 149 R HA 0.136 4.474 4.340 -0.005 0.000 0.197 149 R C 0.657 176.773 176.300 -0.306 0.000 0.913 149 R CA 0.115 56.014 56.100 -0.336 0.000 1.040 149 R CB -0.093 30.047 30.300 -0.266 0.000 0.992 149 R HN 0.039 nan 8.270 nan 0.000 0.500 150 S N 1.310 116.771 115.700 -0.399 0.000 2.549 150 S HA 0.180 4.647 4.470 -0.005 0.000 0.286 150 S C 1.129 175.657 174.600 -0.119 0.000 1.314 150 S CA 0.621 58.623 58.200 -0.329 0.000 1.062 150 S CB 0.857 63.801 63.200 -0.427 0.000 0.865 150 S HN 0.422 nan 8.310 nan 0.000 0.498 151 K N 4.325 124.674 120.400 -0.085 0.000 2.358 151 K HA 0.376 4.693 4.320 -0.005 0.000 0.197 151 K C 0.495 177.090 176.600 -0.010 0.000 1.025 151 K CA 0.105 56.372 56.287 -0.033 0.000 1.104 151 K CB -0.366 nan 32.500 nan 0.000 0.855 151 K HN 0.806 nan 8.250 nan 0.000 0.531 152 I N 1.361 121.934 120.570 0.005 0.000 2.496 152 I HA 0.175 4.342 4.170 -0.005 0.000 0.285 152 I C 2.002 178.085 176.117 -0.057 0.000 1.080 152 I CA -0.342 60.941 61.300 -0.029 0.000 1.404 152 I CB 1.458 39.444 38.000 -0.024 0.000 1.403 152 I HN 0.331 nan 8.210 nan 0.000 0.539 153 A N 6.648 129.421 122.820 -0.079 0.000 1.882 153 A HA -0.212 4.105 4.320 -0.005 0.000 0.220 153 A C 2.176 179.727 177.584 -0.056 0.000 1.253 153 A CA 2.530 54.535 52.037 -0.054 0.000 0.664 153 A CB -1.003 17.958 19.000 -0.064 0.000 0.838 153 A HN 0.630 nan 8.150 nan 0.000 0.460 154 V N -0.953 118.845 119.914 -0.195 0.000 2.231 154 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 154 V C 2.403 178.533 176.094 0.060 0.000 1.054 154 V CA 2.472 64.670 62.300 -0.170 0.000 1.015 154 V CB -1.240 30.344 31.823 -0.398 0.000 0.638 154 V HN 0.553 nan 8.190 nan 0.000 0.444 155 F N 0.507 120.592 119.950 0.226 0.000 2.216 155 F HA -0.126 4.398 4.527 -0.004 0.000 0.300 155 F C 2.391 178.421 175.800 0.383 0.000 1.085 155 F CA 1.205 59.433 58.000 0.380 0.000 1.326 155 F CB -1.057 38.048 39.000 0.176 0.000 1.027 155 F HN 0.297 nan 8.300 nan 0.000 0.497 156 D N 1.086 121.708 120.400 0.369 0.000 2.117 156 D HA -0.187 4.450 4.640 -0.005 0.000 0.198 156 D C 2.352 178.860 176.300 0.348 0.000 0.982 156 D CA 1.915 56.113 54.000 0.330 0.000 0.828 156 D CB 0.187 41.099 40.800 0.187 0.000 0.967 156 D HN 0.316 nan 8.370 nan 0.000 0.464 157 K N 0.838 121.398 120.400 0.267 0.000 2.026 157 K HA -0.103 4.214 4.320 -0.005 0.000 0.208 157 K C 2.314 179.104 176.600 0.316 0.000 1.048 157 K CA 1.576 58.002 56.287 0.230 0.000 0.929 157 K CB -1.065 31.530 32.500 0.157 0.000 0.713 157 K HN 0.256 nan 8.250 nan 0.000 0.439 158 M N -1.199 118.650 119.600 0.416 0.000 2.117 158 M HA -0.100 4.377 4.480 -0.005 0.000 0.262 158 M C 2.372 178.946 176.300 0.456 0.000 1.065 158 M CA 1.916 57.532 55.300 0.526 0.000 1.114 158 M CB -0.260 32.668 32.600 0.547 0.000 1.361 158 M HN 0.686 nan 8.290 nan 0.000 0.408 159 W N 1.177 122.665 121.300 0.314 0.000 2.358 159 W HA -0.193 4.464 4.660 -0.004 0.000 0.303 159 W C 1.723 178.340 176.519 0.162 0.000 1.208 159 W CA 1.820 59.314 57.345 0.248 0.000 1.274 159 W CB -0.393 29.239 29.460 0.287 0.000 1.138 159 W HN 0.171 nan 8.180 nan 0.000 0.515 160 T N 0.464 115.062 114.554 0.073 0.000 2.720 160 T HA -0.323 4.024 4.350 -0.005 0.000 0.268 160 T C 1.322 175.934 174.700 -0.147 0.000 1.037 160 T CA 2.116 64.169 62.100 -0.078 0.000 1.144 160 T CB -0.881 68.035 68.868 0.079 0.000 0.864 160 T HN 0.408 nan 8.240 nan 0.000 0.444 161 Y N 1.473 121.692 120.300 -0.136 0.000 2.153 161 Y HA 0.011 4.558 4.550 -0.005 0.000 0.289 161 Y C 2.265 177.965 175.900 -0.333 0.000 1.127 161 Y CA 1.115 59.098 58.100 -0.195 0.000 1.131 161 Y CB -0.502 37.865 38.460 -0.155 0.000 0.995 161 Y HN 0.088 nan 8.280 nan 0.000 0.505 162 M N 0.517 119.622 119.600 -0.824 0.000 2.108 162 M HA -0.208 4.269 4.480 -0.005 0.000 0.261 162 M C 2.566 178.409 176.300 -0.760 0.000 1.066 162 M CA 2.263 56.974 55.300 -0.982 0.000 1.107 162 M CB -0.600 31.704 32.600 -0.494 0.000 1.356 162 M HN 0.374 nan 8.290 nan 0.000 0.406 163 R N 0.091 120.125 120.500 -0.777 0.000 2.159 163 R HA -0.057 4.280 4.340 -0.005 0.000 0.237 163 R C 1.792 177.870 176.300 -0.370 0.000 1.131 163 R CA 2.128 57.835 56.100 -0.654 0.000 0.982 163 R CB -1.501 28.176 30.300 -1.038 0.000 0.868 163 R HN 0.489 nan 8.270 nan 0.000 0.453 164 S N -0.807 114.647 115.700 -0.411 0.000 2.523 164 S HA 0.487 4.955 4.470 -0.005 0.000 0.217 164 S C 0.941 175.359 174.600 -0.303 0.000 0.996 164 S CA 0.002 58.035 58.200 -0.279 0.000 0.921 164 S CB 0.603 63.679 63.200 -0.206 0.000 0.829 164 S HN 0.892 nan 8.310 nan 0.000 0.495 165 A N 1.826 124.343 122.820 -0.505 0.000 2.561 165 A HA 0.358 4.675 4.320 -0.005 0.000 0.234 165 A C 0.163 177.591 177.584 -0.260 0.000 1.055 165 A CA 0.492 52.242 52.037 -0.478 0.000 0.756 165 A CB 0.061 18.588 19.000 -0.787 0.000 0.986 165 A HN 0.253 nan 8.150 nan 0.000 0.505 166 E N 1.442 121.546 120.200 -0.161 0.000 2.274 166 E HA 0.565 4.912 4.350 -0.005 0.000 0.269 166 E C -2.402 174.158 176.600 -0.068 0.000 0.891 166 E CA -1.123 55.217 56.400 -0.100 0.000 0.784 166 E CB 0.978 30.635 29.700 -0.072 0.000 1.225 166 E HN 0.649 nan 8.360 nan 0.000 0.412 167 P HA 0.170 nan 4.420 nan 0.000 0.271 167 P C -0.605 176.630 177.300 -0.108 0.000 1.244 167 P CA -0.633 62.424 63.100 -0.072 0.000 0.793 167 P CB 0.579 32.242 31.700 -0.062 0.000 0.984 168 S N -0.290 115.356 115.700 -0.091 0.000 2.552 168 S HA 0.041 4.508 4.470 -0.005 0.000 0.289 168 S C 0.978 175.473 174.600 -0.176 0.000 1.304 168 S CA -0.296 57.836 58.200 -0.113 0.000 1.063 168 S CB -0.096 63.113 63.200 0.015 0.000 0.848 168 S HN 0.326 nan 8.310 nan 0.000 0.499 169 V N 3.052 122.744 119.914 -0.370 0.000 3.647 169 V HA 0.447 4.564 4.120 -0.005 0.000 0.279 169 V C -0.001 175.944 176.094 -0.247 0.000 1.314 169 V CA -0.223 61.913 62.300 -0.274 0.000 1.125 169 V CB -1.140 30.464 31.823 -0.366 0.000 0.907 169 V HN 0.612 nan 8.190 nan 0.000 0.434 170 F N 1.920 121.909 119.950 0.064 0.000 2.385 170 F HA 0.692 5.216 4.527 -0.005 0.000 0.336 170 F C 0.322 176.166 175.800 0.073 0.000 1.100 170 F CA -0.982 57.084 58.000 0.111 0.000 1.116 170 F CB 1.575 40.634 39.000 0.098 0.000 1.166 170 F HN 0.039 nan 8.300 nan 0.000 0.511 171 V N -0.065 120.030 119.914 0.302 0.000 2.919 171 V HA 0.829 4.947 4.120 -0.005 0.000 0.316 171 V C 0.553 176.759 176.094 0.186 0.000 1.077 171 V CA -0.763 61.628 62.300 0.153 0.000 0.977 171 V CB 1.156 32.998 31.823 0.032 0.000 1.039 171 V HN 0.807 nan 8.190 nan 0.000 0.441 172 R N 1.066 121.641 120.500 0.124 0.000 2.161 172 R HA 0.360 4.697 4.340 -0.005 0.000 0.213 172 R C 1.156 177.546 176.300 0.151 0.000 1.055 172 R CA 1.458 57.634 56.100 0.126 0.000 0.996 172 R CB -0.989 29.359 30.300 0.081 0.000 0.901 172 R HN 1.278 nan 8.270 nan 0.000 0.456 173 T N -5.793 108.848 114.554 0.146 0.000 2.883 173 T HA 0.347 4.694 4.350 -0.005 0.000 0.296 173 T C 0.852 175.681 174.700 0.215 0.000 1.117 173 T CA 0.201 62.408 62.100 0.178 0.000 1.006 173 T CB 1.726 70.664 68.868 0.116 0.000 1.191 173 T HN -0.003 nan 8.240 nan 0.000 0.508 174 T N 1.245 115.968 114.554 0.281 0.000 2.746 174 T HA -0.042 4.305 4.350 -0.005 0.000 0.267 174 T C 2.398 177.237 174.700 0.232 0.000 1.039 174 T CA 1.716 64.032 62.100 0.361 0.000 1.142 174 T CB -0.850 68.222 68.868 0.340 0.000 0.866 174 T HN 0.855 nan 8.240 nan 0.000 0.444 175 A N 1.380 124.294 122.820 0.157 0.000 1.908 175 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 175 A C 2.224 179.828 177.584 0.034 0.000 1.181 175 A CA 1.993 54.089 52.037 0.099 0.000 0.627 175 A CB -0.650 18.398 19.000 0.079 0.000 0.818 175 A HN 0.610 nan 8.150 nan 0.000 0.445 176 E N -0.713 119.493 120.200 0.010 0.000 2.110 176 E HA -0.128 4.219 4.350 -0.005 0.000 0.193 176 E C 2.076 178.574 176.600 -0.170 0.000 0.988 176 E CA 0.987 57.353 56.400 -0.056 0.000 0.804 176 E CB -0.363 29.317 29.700 -0.033 0.000 0.745 176 E HN 0.549 nan 8.360 nan 0.000 0.458 177 G N 0.412 109.041 108.800 -0.285 0.000 2.402 177 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.216 177 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.216 177 G C 1.650 176.291 174.900 -0.432 0.000 1.162 177 G CA 0.781 45.416 45.100 -0.775 0.000 0.777 177 G HN 0.206 nan 8.290 nan 0.000 0.539 178 V N 1.650 121.499 119.914 -0.108 0.000 2.295 178 V HA -0.152 3.965 4.120 -0.005 0.000 0.246 178 V C 3.340 179.448 176.094 0.023 0.000 1.049 178 V CA 2.037 64.380 62.300 0.073 0.000 1.024 178 V CB -0.897 31.007 31.823 0.135 0.000 0.648 178 V HN 0.467 nan 8.190 nan 0.000 0.447 179 A N -0.030 122.777 122.820 -0.022 0.000 1.908 179 A HA -0.286 4.031 4.320 -0.005 0.000 0.218 179 A C 2.392 179.940 177.584 -0.060 0.000 1.181 179 A CA 2.226 54.245 52.037 -0.030 0.000 0.627 179 A CB -0.587 18.389 19.000 -0.041 0.000 0.818 179 A HN 0.498 nan 8.150 nan 0.000 0.445 180 R N -0.585 119.831 120.500 -0.140 0.000 2.081 180 R HA -0.087 4.250 4.340 -0.005 0.000 0.235 180 R C 1.926 178.198 176.300 -0.047 0.000 1.131 180 R CA 1.681 57.642 56.100 -0.232 0.000 0.960 180 R CB -0.379 29.560 30.300 -0.601 0.000 0.856 180 R HN 0.309 nan 8.270 nan 0.000 0.436 181 V N 0.795 120.776 119.914 0.113 0.000 2.307 181 V HA -0.214 3.903 4.120 -0.005 0.000 0.245 181 V C 2.316 178.483 176.094 0.121 0.000 1.045 181 V CA 1.940 64.378 62.300 0.229 0.000 1.024 181 V CB -0.466 31.505 31.823 0.247 0.000 0.651 181 V HN 0.371 nan 8.190 nan 0.000 0.449 182 R N 0.401 120.947 120.500 0.076 0.000 2.148 182 R HA -0.095 4.242 4.340 -0.005 0.000 0.227 182 R C 2.234 178.554 176.300 0.034 0.000 1.103 182 R CA 1.621 57.752 56.100 0.052 0.000 0.983 182 R CB -0.290 30.034 30.300 0.040 0.000 0.874 182 R HN 0.561 nan 8.270 nan 0.000 0.451 183 K N 0.075 120.485 120.400 0.017 0.000 2.358 183 K HA 0.154 4.472 4.320 -0.005 0.000 0.197 183 K C 1.246 177.851 176.600 0.008 0.000 1.025 183 K CA 0.355 56.645 56.287 0.004 0.000 1.104 183 K CB 0.492 32.981 32.500 -0.018 0.000 0.855 183 K HN 0.008 nan 8.250 nan 0.000 0.531 184 S N 0.623 116.342 115.700 0.031 0.000 2.614 184 S HA 0.296 4.763 4.470 -0.005 0.000 0.230 184 S C 1.174 175.809 174.600 0.058 0.000 0.952 184 S CA 0.527 58.754 58.200 0.046 0.000 0.949 184 S CB -0.034 63.219 63.200 0.090 0.000 0.786 184 S HN 0.874 nan 8.310 nan 0.000 0.478 185 K N 0.637 121.065 120.400 0.046 0.000 2.975 185 K HA -0.181 4.136 4.320 -0.005 0.000 0.257 185 K C 1.220 177.850 176.600 0.050 0.000 1.005 185 K CA 1.357 57.669 56.287 0.041 0.000 0.738 185 K CB -2.900 29.618 32.500 0.030 0.000 1.236 185 K HN 1.501 nan 8.250 nan 0.000 0.483 186 G N -3.749 105.092 108.800 0.067 0.000 2.176 186 G HA2 0.111 4.068 3.960 -0.005 0.000 0.253 186 G HA3 0.111 4.068 3.960 -0.005 0.000 0.253 186 G C 1.100 176.048 174.900 0.080 0.000 0.979 186 G CA 1.465 46.606 45.100 0.068 0.000 0.641 186 G HN 2.187 nan 8.290 nan 0.000 0.530 187 K N -1.135 119.324 120.400 0.099 0.000 2.458 187 K HA 0.623 4.940 4.320 -0.005 0.000 0.194 187 K C 0.202 176.919 176.600 0.195 0.000 1.024 187 K CA 0.839 57.193 56.287 0.112 0.000 1.108 187 K CB 0.097 32.651 32.500 0.089 0.000 0.846 187 K HN 1.157 nan 8.250 nan 0.000 0.518 188 Y N -0.484 119.850 120.300 0.057 0.000 2.433 188 Y HA 0.548 5.095 4.550 -0.005 0.000 0.337 188 Y C -0.730 175.236 175.900 0.111 0.000 1.026 188 Y CA -1.797 56.350 58.100 0.079 0.000 1.037 188 Y CB 1.900 40.385 38.460 0.041 0.000 1.245 188 Y HN 0.103 nan 8.280 nan 0.000 0.443 189 A N 4.927 127.502 122.820 -0.408 0.000 2.350 189 A HA 0.659 4.976 4.320 -0.005 0.000 0.324 189 A C -2.420 174.939 177.584 -0.376 0.000 1.118 189 A CA -0.557 51.348 52.037 -0.220 0.000 0.783 189 A CB 0.912 19.848 19.000 -0.108 0.000 1.236 189 A HN 0.663 nan 8.150 nan 0.000 0.457 190 Y N 1.932 122.116 120.300 -0.193 0.000 2.364 190 Y HA 0.600 5.147 4.550 -0.005 0.000 0.340 190 Y C -1.153 174.765 175.900 0.031 0.000 0.975 190 Y CA -1.496 56.572 58.100 -0.053 0.000 1.089 190 Y CB 1.401 39.956 38.460 0.158 0.000 1.192 190 Y HN 0.541 nan 8.280 nan 0.000 0.454 191 L N 8.299 129.508 121.223 -0.024 0.000 2.255 191 L HA 0.524 4.861 4.340 -0.005 0.000 0.289 191 L C -0.573 176.091 176.870 -0.344 0.000 1.046 191 L CA -0.317 54.467 54.840 -0.094 0.000 0.816 191 L CB 0.314 42.438 42.059 0.109 0.000 1.197 191 L HN 0.644 nan 8.230 nan 0.000 0.427 192 L N -0.218 120.781 121.223 -0.374 0.000 2.491 192 L HA 0.658 4.995 4.340 -0.005 0.000 0.254 192 L C -0.767 175.998 176.870 -0.175 0.000 1.048 192 L CA -1.108 53.514 54.840 -0.363 0.000 0.855 192 L CB 1.838 43.547 42.059 -0.583 0.000 1.466 192 L HN 0.299 nan 8.230 nan 0.000 0.409 193 E N 0.573 120.705 120.200 -0.114 0.000 2.392 193 E HA 0.076 4.424 4.350 -0.005 0.000 0.264 193 E C 0.943 177.536 176.600 -0.012 0.000 1.024 193 E CA 0.436 56.790 56.400 -0.076 0.000 0.903 193 E CB 1.334 31.014 29.700 -0.034 0.000 0.963 193 E HN 0.775 nan 8.360 nan 0.000 0.432 194 S N 1.735 117.410 115.700 -0.041 0.000 2.392 194 S HA -0.301 4.166 4.470 -0.005 0.000 0.232 194 S C 1.961 176.624 174.600 0.104 0.000 1.041 194 S CA 2.038 60.242 58.200 0.007 0.000 1.026 194 S CB -1.017 62.155 63.200 -0.047 0.000 0.845 194 S HN 0.749 nan 8.310 nan 0.000 0.465 195 T N 0.602 115.229 114.554 0.122 0.000 2.652 195 T HA -0.074 4.273 4.350 -0.005 0.000 0.267 195 T C 1.885 176.908 174.700 0.538 0.000 1.039 195 T CA 1.593 63.876 62.100 0.305 0.000 1.153 195 T CB -0.536 68.559 68.868 0.378 0.000 0.863 195 T HN 0.228 nan 8.240 nan 0.000 0.428 196 M N 1.743 121.582 119.600 0.399 0.000 2.132 196 M HA 0.058 4.535 4.480 -0.005 0.000 0.263 196 M C 2.351 178.838 176.300 0.313 0.000 1.065 196 M CA 1.009 56.526 55.300 0.363 0.000 1.122 196 M CB -1.664 31.095 32.600 0.265 0.000 1.365 196 M HN 0.298 nan 8.290 nan 0.000 0.411 197 N N 1.390 120.222 118.700 0.219 0.000 2.043 197 N HA -0.203 4.534 4.740 -0.005 0.000 0.193 197 N C 1.525 177.159 175.510 0.208 0.000 1.037 197 N CA 1.932 55.084 53.050 0.171 0.000 0.851 197 N CB -0.154 38.393 38.487 0.100 0.000 1.027 197 N HN 0.582 nan 8.380 nan 0.000 0.422 198 E N -1.405 118.955 120.200 0.266 0.000 2.204 198 E HA -0.221 4.126 4.350 -0.005 0.000 0.194 198 E C 1.843 178.653 176.600 0.350 0.000 0.989 198 E CA 0.784 57.370 56.400 0.309 0.000 0.824 198 E CB -0.613 29.295 29.700 0.347 0.000 0.756 198 E HN 0.528 nan 8.360 nan 0.000 0.477 199 Y N 2.145 122.590 120.300 0.242 0.000 2.133 199 Y HA -0.128 4.420 4.550 -0.004 0.000 0.287 199 Y C 2.121 177.988 175.900 -0.056 0.000 1.134 199 Y CA 1.243 59.286 58.100 -0.095 0.000 1.133 199 Y CB -0.075 38.149 38.460 -0.395 0.000 0.987 199 Y HN -0.070 nan 8.280 nan 0.000 0.502 200 I N 0.931 121.482 120.570 -0.030 0.000 2.361 200 I HA -0.258 3.909 4.170 -0.005 0.000 0.251 200 I C 2.328 178.401 176.117 -0.074 0.000 1.133 200 I CA 1.611 62.854 61.300 -0.095 0.000 1.413 200 I CB -1.374 36.681 38.000 0.091 0.000 1.073 200 I HN 0.432 nan 8.210 nan 0.000 0.424 201 E N 0.592 120.798 120.200 0.010 0.000 2.204 201 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 201 E C 1.236 177.839 176.600 0.006 0.000 0.990 201 E CA 0.839 57.262 56.400 0.039 0.000 0.821 201 E CB 0.267 30.027 29.700 0.100 0.000 0.750 201 E HN 0.387 nan 8.360 nan 0.000 0.477 202 Q N 0.367 120.131 119.800 -0.060 0.000 2.201 202 Q HA 0.184 4.521 4.340 -0.005 0.000 0.217 202 Q C -0.426 175.475 176.000 -0.164 0.000 0.860 202 Q CA 0.157 55.921 55.803 -0.066 0.000 0.984 202 Q CB 0.737 29.463 28.738 -0.020 0.000 1.095 202 Q HN 0.134 nan 8.270 nan 0.000 0.477 203 R N 0.369 120.751 120.500 -0.195 0.000 2.686 203 R HA 0.424 4.762 4.340 -0.005 0.000 0.286 203 R C -0.226 176.019 176.300 -0.091 0.000 0.969 203 R CA -0.818 55.168 56.100 -0.190 0.000 0.898 203 R CB 1.947 32.056 30.300 -0.319 0.000 1.183 203 R HN -0.055 nan 8.270 nan 0.000 0.456 204 K N 2.551 122.915 120.400 -0.059 0.000 2.469 204 K HA 0.015 4.332 4.320 -0.005 0.000 0.274 204 K C -1.469 175.120 176.600 -0.019 0.000 0.983 204 K CA -0.680 55.591 56.287 -0.026 0.000 0.974 204 K CB 0.422 32.913 32.500 -0.015 0.000 0.913 204 K HN 0.345 nan 8.250 nan 0.000 0.493 205 P HA 0.101 nan 4.420 nan 0.000 0.249 205 P C -0.780 176.523 177.300 0.005 0.000 1.544 205 P CA -0.103 62.998 63.100 0.002 0.000 0.932 205 P CB -0.469 31.236 31.700 0.008 0.000 1.524 206 c N 1.121 119.720 118.600 -0.001 0.000 4.028 206 c HA -0.120 4.447 4.570 -0.005 0.000 0.300 206 c C 1.184 175.285 174.090 0.019 0.000 1.399 206 c CA 0.935 57.268 56.329 0.007 0.000 2.051 206 c CB -3.151 39.364 42.510 0.009 0.000 1.318 206 c HN 0.520 nan 8.230 nan 0.000 0.696 207 D N -0.487 119.927 120.400 0.024 0.000 2.433 207 D HA 0.146 4.783 4.640 -0.005 0.000 0.211 207 D C 0.565 176.891 176.300 0.043 0.000 1.114 207 D CA 0.819 54.837 54.000 0.031 0.000 0.837 207 D CB 0.110 40.928 40.800 0.030 0.000 0.984 207 D HN 0.709 nan 8.370 nan 0.000 0.505 208 T N -1.550 113.033 114.554 0.048 0.000 2.930 208 T HA 0.732 5.079 4.350 -0.005 0.000 0.290 208 T C -0.024 174.713 174.700 0.062 0.000 1.052 208 T CA -0.927 61.213 62.100 0.065 0.000 1.017 208 T CB 2.311 71.231 68.868 0.087 0.000 1.137 208 T HN 0.245 nan 8.240 nan 0.000 0.511 209 M N -0.215 119.426 119.600 0.067 0.000 2.534 209 M HA 0.576 5.053 4.480 -0.005 0.000 0.280 209 M C -1.398 174.939 176.300 0.062 0.000 1.217 209 M CA -1.083 54.254 55.300 0.063 0.000 0.893 209 M CB 2.276 34.906 32.600 0.050 0.000 1.730 209 M HN 0.680 nan 8.290 nan 0.000 0.483 210 K N 2.414 122.851 120.400 0.062 0.000 2.258 210 K HA 0.617 4.935 4.320 -0.005 0.000 0.284 210 K C -1.173 175.448 176.600 0.036 0.000 1.051 210 K CA -0.611 55.707 56.287 0.052 0.000 0.923 210 K CB 1.057 33.593 32.500 0.060 0.000 1.046 210 K HN 0.707 nan 8.250 nan 0.000 0.474 211 V N 0.909 120.837 119.914 0.025 0.000 2.604 211 V HA 0.853 4.970 4.120 -0.005 0.000 0.305 211 V C 0.200 176.300 176.094 0.011 0.000 1.043 211 V CA 0.022 62.331 62.300 0.016 0.000 0.888 211 V CB 0.602 32.431 31.823 0.010 0.000 0.995 211 V HN 1.094 nan 8.190 nan 0.000 0.429 212 G N 2.595 111.401 108.800 0.010 0.000 2.828 212 G HA2 0.325 4.282 3.960 -0.005 0.000 0.463 212 G HA3 0.325 4.282 3.960 -0.005 0.000 0.463 212 G C 0.189 175.093 174.900 0.008 0.000 1.394 212 G CA -0.099 45.008 45.100 0.010 0.000 0.862 212 G HN 1.977 nan 8.290 nan 0.000 0.540 213 G N -0.463 108.342 108.800 0.009 0.000 2.588 213 G HA2 0.527 4.484 3.960 -0.005 0.000 0.281 213 G HA3 0.527 4.484 3.960 -0.005 0.000 0.281 213 G C 0.156 175.050 174.900 -0.010 0.000 1.236 213 G CA -0.127 44.971 45.100 -0.002 0.000 0.969 213 G HN 0.852 nan 8.290 nan 0.000 0.504 214 N N -0.864 117.814 118.700 -0.036 0.000 2.503 214 N HA 0.135 4.872 4.740 -0.005 0.000 0.267 214 N C 1.069 176.535 175.510 -0.073 0.000 1.214 214 N CA -0.647 52.357 53.050 -0.077 0.000 0.959 214 N CB 1.517 39.937 38.487 -0.112 0.000 1.142 214 N HN 0.118 nan 8.380 nan 0.000 0.455 215 L N 0.338 121.471 121.223 -0.151 0.000 2.341 215 L HA 0.049 4.386 4.340 -0.005 0.000 0.214 215 L C 0.477 177.232 176.870 -0.192 0.000 1.115 215 L CA 1.239 55.986 54.840 -0.156 0.000 0.820 215 L CB -0.718 41.070 42.059 -0.452 0.000 0.944 215 L HN 0.677 nan 8.230 nan 0.000 0.452 216 D N -3.993 116.243 120.400 -0.274 0.000 2.677 216 D HA 0.395 5.032 4.640 -0.005 0.000 0.298 216 D C -0.883 175.304 176.300 -0.187 0.000 1.250 216 D CA -0.699 53.175 54.000 -0.210 0.000 0.888 216 D CB 1.020 41.639 40.800 -0.300 0.000 1.397 216 D HN -0.260 nan 8.370 nan 0.000 0.461 217 S N -0.841 114.768 115.700 -0.151 0.000 2.707 217 S HA 0.671 5.138 4.470 -0.005 0.000 0.303 217 S C -0.560 173.941 174.600 -0.165 0.000 1.132 217 S CA -0.935 57.173 58.200 -0.152 0.000 1.046 217 S CB 1.104 64.239 63.200 -0.110 0.000 1.004 217 S HN 0.637 nan 8.310 nan 0.000 0.483 218 K N 1.080 121.352 120.400 -0.213 0.000 2.308 218 K HA 0.887 5.204 4.320 -0.005 0.000 0.268 218 K C -0.453 175.967 176.600 -0.300 0.000 0.992 218 K CA -1.273 54.878 56.287 -0.227 0.000 0.836 218 K CB 0.883 33.250 32.500 -0.223 0.000 1.507 218 K HN 0.620 nan 8.250 nan 0.000 0.394 219 G N -0.443 108.159 108.800 -0.330 0.000 2.660 219 G HA2 0.526 4.483 3.960 -0.005 0.000 0.290 219 G HA3 0.526 4.483 3.960 -0.005 0.000 0.290 219 G C -2.029 172.630 174.900 -0.401 0.000 1.432 219 G CA -0.648 44.192 45.100 -0.434 0.000 0.807 219 G HN 0.283 nan 8.290 nan 0.000 0.485 220 Y N -0.313 119.667 120.300 -0.533 0.000 2.334 220 Y HA 0.709 5.256 4.550 -0.006 0.000 0.328 220 Y C 0.913 176.455 175.900 -0.597 0.000 1.130 220 Y CA -0.948 56.770 58.100 -0.636 0.000 1.163 220 Y CB 1.980 39.858 38.460 -0.970 0.000 1.207 220 Y HN 0.728 nan 8.280 nan 0.000 0.471 221 G N 2.057 110.871 108.800 0.024 0.000 2.563 221 G HA2 0.624 4.582 3.960 -0.005 0.000 0.302 221 G HA3 0.624 4.582 3.960 -0.005 0.000 0.302 221 G C -1.309 173.971 174.900 0.634 0.000 1.301 221 G CA -0.954 44.349 45.100 0.338 0.000 0.965 221 G HN 0.549 nan 8.290 nan 0.000 0.480 222 I N 1.348 122.238 120.570 0.534 0.000 2.441 222 I HA 0.414 4.582 4.170 -0.005 0.000 0.287 222 I C 0.795 177.010 176.117 0.163 0.000 1.049 222 I CA -0.264 61.218 61.300 0.303 0.000 1.381 222 I CB 1.437 39.529 38.000 0.154 0.000 1.409 222 I HN 0.506 nan 8.210 nan 0.000 0.523 223 A N 5.037 127.851 122.820 -0.010 0.000 2.325 223 A HA 0.854 5.171 4.320 -0.005 0.000 0.333 223 A C -0.118 177.317 177.584 -0.248 0.000 1.155 223 A CA -0.396 51.452 52.037 -0.314 0.000 0.814 223 A CB 1.211 19.845 19.000 -0.611 0.000 1.206 223 A HN 0.737 nan 8.150 nan 0.000 0.482 224 T N -0.156 114.224 114.554 -0.290 0.000 2.896 224 T HA 0.775 5.122 4.350 -0.005 0.000 0.297 224 T C -3.177 171.371 174.700 -0.253 0.000 1.108 224 T CA -1.896 60.071 62.100 -0.222 0.000 1.004 224 T CB 1.839 70.612 68.868 -0.158 0.000 1.159 224 T HN 0.451 nan 8.240 nan 0.000 0.499 225 P HA 0.234 nan 4.420 nan 0.000 0.272 225 P C -0.490 176.697 177.300 -0.188 0.000 1.230 225 P CA -0.499 62.470 63.100 -0.217 0.000 0.788 225 P CB 0.520 32.114 31.700 -0.177 0.000 0.949 226 K N 1.181 121.466 120.400 -0.190 0.000 2.511 226 K HA 0.224 4.541 4.320 -0.005 0.000 0.280 226 K C 1.538 178.070 176.600 -0.112 0.000 1.008 226 K CA 1.766 57.962 56.287 -0.151 0.000 1.050 226 K CB -1.222 31.191 32.500 -0.145 0.000 0.889 226 K HN 0.808 nan 8.250 nan 0.000 0.484 227 G N 1.926 110.671 108.800 -0.092 0.000 2.184 227 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.264 227 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.264 227 G C 0.252 175.111 174.900 -0.069 0.000 0.975 227 G CA 0.600 45.658 45.100 -0.070 0.000 0.642 227 G HN 0.785 nan 8.290 nan 0.000 0.536 228 S N 0.367 116.016 115.700 -0.086 0.000 2.558 228 S HA 0.392 4.859 4.470 -0.005 0.000 0.288 228 S C 1.939 176.500 174.600 -0.065 0.000 1.318 228 S CA 0.988 59.137 58.200 -0.085 0.000 1.056 228 S CB 0.761 63.896 63.200 -0.108 0.000 0.853 228 S HN 1.564 nan 8.310 nan 0.000 0.505 229 S N 4.670 120.335 115.700 -0.058 0.000 2.515 229 S HA 0.042 4.509 4.470 -0.005 0.000 0.231 229 S C 1.569 176.150 174.600 -0.032 0.000 0.987 229 S CA 0.321 58.498 58.200 -0.039 0.000 0.936 229 S CB -0.415 62.766 63.200 -0.032 0.000 0.766 229 S HN 0.732 nan 8.310 nan 0.000 0.528 230 L N 1.100 122.291 121.223 -0.053 0.000 2.341 230 L HA 0.174 4.511 4.340 -0.005 0.000 0.214 230 L C 2.846 179.707 176.870 -0.014 0.000 1.115 230 L CA 0.571 55.387 54.840 -0.040 0.000 0.820 230 L CB -1.095 40.900 42.059 -0.107 0.000 0.944 230 L HN 0.494 nan 8.230 nan 0.000 0.452 231 G N 0.976 109.757 108.800 -0.031 0.000 2.599 231 G HA2 -0.442 3.515 3.960 -0.005 0.000 0.219 231 G HA3 -0.442 3.515 3.960 -0.005 0.000 0.219 231 G C 1.298 176.201 174.900 0.006 0.000 1.193 231 G CA 1.598 46.687 45.100 -0.019 0.000 0.778 231 G HN 0.419 nan 8.290 nan 0.000 0.589 232 N N 1.094 119.798 118.700 0.007 0.000 2.043 232 N HA -0.008 4.729 4.740 -0.005 0.000 0.193 232 N C 2.420 177.948 175.510 0.029 0.000 1.037 232 N CA 2.190 55.250 53.050 0.016 0.000 0.851 232 N CB -0.528 37.967 38.487 0.013 0.000 1.027 232 N HN 0.297 nan 8.380 nan 0.000 0.422 233 A N -0.089 122.754 122.820 0.039 0.000 1.933 233 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 233 A C 2.442 180.063 177.584 0.061 0.000 1.175 233 A CA 1.629 53.700 52.037 0.056 0.000 0.628 233 A CB -0.905 18.144 19.000 0.081 0.000 0.814 233 A HN 0.219 nan 8.150 nan 0.000 0.444 234 V N 0.697 120.651 119.914 0.066 0.000 2.358 234 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 234 V C 2.428 178.550 176.094 0.047 0.000 1.047 234 V CA 2.278 64.618 62.300 0.066 0.000 1.035 234 V CB -1.036 30.827 31.823 0.066 0.000 0.658 234 V HN 0.765 nan 8.190 nan 0.000 0.452 235 N N 0.294 119.021 118.700 0.045 0.000 2.120 235 N HA -0.138 4.599 4.740 -0.005 0.000 0.188 235 N C 1.685 177.212 175.510 0.029 0.000 1.024 235 N CA 1.610 54.688 53.050 0.047 0.000 0.852 235 N CB -0.267 38.246 38.487 0.042 0.000 1.003 235 N HN 0.431 nan 8.380 nan 0.000 0.424 236 L N -0.306 120.929 121.223 0.020 0.000 2.093 236 L HA -0.059 4.278 4.340 -0.005 0.000 0.208 236 L C 2.438 179.291 176.870 -0.028 0.000 1.085 236 L CA 1.106 55.948 54.840 0.005 0.000 0.755 236 L CB -0.652 41.415 42.059 0.013 0.000 0.904 236 L HN 0.243 nan 8.230 nan 0.000 0.435 237 A N -0.179 122.619 122.820 -0.037 0.000 1.908 237 A HA -0.157 4.160 4.320 -0.005 0.000 0.218 237 A C 2.342 179.842 177.584 -0.140 0.000 1.181 237 A CA 1.829 53.786 52.037 -0.132 0.000 0.627 237 A CB -0.804 18.149 19.000 -0.079 0.000 0.818 237 A HN 0.193 nan 8.150 nan 0.000 0.445 238 V N 0.162 120.051 119.914 -0.043 0.000 2.295 238 V HA -0.267 3.850 4.120 -0.005 0.000 0.246 238 V C 2.576 178.673 176.094 0.005 0.000 1.049 238 V CA 1.994 64.298 62.300 0.007 0.000 1.024 238 V CB -0.800 31.081 31.823 0.096 0.000 0.648 238 V HN 0.578 nan 8.190 nan 0.000 0.447 239 L N -0.290 120.935 121.223 0.003 0.000 2.042 239 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 239 L C 2.593 179.449 176.870 -0.023 0.000 1.076 239 L CA 1.983 56.824 54.840 0.002 0.000 0.749 239 L CB -0.621 41.441 42.059 0.005 0.000 0.893 239 L HN 0.334 nan 8.230 nan 0.000 0.432 240 K N 0.686 121.048 120.400 -0.063 0.000 2.001 240 K HA -0.163 4.154 4.320 -0.005 0.000 0.208 240 K C 2.167 178.711 176.600 -0.094 0.000 1.048 240 K CA 1.248 57.482 56.287 -0.087 0.000 0.932 240 K CB -0.101 32.308 32.500 -0.153 0.000 0.715 240 K HN 0.190 nan 8.250 nan 0.000 0.437 241 L N 1.099 122.237 121.223 -0.142 0.000 2.127 241 L HA -0.217 4.120 4.340 -0.005 0.000 0.211 241 L C 2.314 179.173 176.870 -0.019 0.000 1.089 241 L CA 1.183 55.965 54.840 -0.097 0.000 0.757 241 L CB -0.561 41.429 42.059 -0.115 0.000 0.899 241 L HN 0.345 nan 8.230 nan 0.000 0.434 242 N N 0.374 119.075 118.700 0.002 0.000 2.135 242 N HA -0.173 4.564 4.740 -0.005 0.000 0.186 242 N C 1.727 177.249 175.510 0.019 0.000 1.027 242 N CA 1.285 54.355 53.050 0.032 0.000 0.849 242 N CB 0.067 38.582 38.487 0.046 0.000 1.002 242 N HN 0.263 nan 8.380 nan 0.000 0.425 243 E N -0.286 119.918 120.200 0.006 0.000 2.204 243 E HA -0.137 4.210 4.350 -0.005 0.000 0.195 243 E C 1.599 178.204 176.600 0.008 0.000 0.990 243 E CA 0.690 57.093 56.400 0.006 0.000 0.821 243 E CB -0.019 29.682 29.700 0.001 0.000 0.750 243 E HN 0.550 nan 8.360 nan 0.000 0.477 244 Q N -0.917 118.886 119.800 0.006 0.000 2.432 244 Q HA 0.028 4.366 4.340 -0.005 0.000 0.205 244 Q C 1.155 177.167 176.000 0.020 0.000 0.945 244 Q CA 0.531 56.342 55.803 0.013 0.000 0.924 244 Q CB 0.687 29.433 28.738 0.014 0.000 1.016 244 Q HN 0.413 nan 8.270 nan 0.000 0.503 245 G N 0.924 109.737 108.800 0.023 0.000 2.176 245 G HA2 -0.303 3.655 3.960 -0.005 0.000 0.253 245 G HA3 -0.303 3.655 3.960 -0.005 0.000 0.253 245 G C 0.583 175.507 174.900 0.041 0.000 0.979 245 G CA 0.399 45.517 45.100 0.031 0.000 0.641 245 G HN 0.361 nan 8.290 nan 0.000 0.530 246 L N 0.622 121.865 121.223 0.034 0.000 2.046 246 L HA 0.200 4.537 4.340 -0.005 0.000 0.208 246 L C 2.703 179.602 176.870 0.049 0.000 1.077 246 L CA 2.502 57.361 54.840 0.033 0.000 0.747 246 L CB -0.317 41.750 42.059 0.014 0.000 0.896 246 L HN 0.392 nan 8.230 nan 0.000 0.432 247 L N -0.707 120.558 121.223 0.069 0.000 2.083 247 L HA -0.183 4.155 4.340 -0.005 0.000 0.209 247 L C 2.192 179.175 176.870 0.188 0.000 1.083 247 L CA 1.216 56.141 54.840 0.142 0.000 0.752 247 L CB -0.940 41.234 42.059 0.191 0.000 0.899 247 L HN 0.330 nan 8.230 nan 0.000 0.433 248 D N 0.635 121.109 120.400 0.124 0.000 2.144 248 D HA -0.147 4.490 4.640 -0.005 0.000 0.200 248 D C 2.433 178.812 176.300 0.132 0.000 0.978 248 D CA 1.705 55.772 54.000 0.112 0.000 0.833 248 D CB 0.130 40.971 40.800 0.068 0.000 0.961 248 D HN 0.322 nan 8.370 nan 0.000 0.470 249 K N 1.315 121.782 120.400 0.111 0.000 2.025 249 K HA -0.062 4.255 4.320 -0.005 0.000 0.207 249 K C 2.341 179.030 176.600 0.149 0.000 1.049 249 K CA 0.684 57.033 56.287 0.103 0.000 0.933 249 K CB -1.217 31.323 32.500 0.065 0.000 0.714 249 K HN 0.141 nan 8.250 nan 0.000 0.438 250 L N -0.067 121.263 121.223 0.179 0.000 2.083 250 L HA -0.190 4.147 4.340 -0.005 0.000 0.209 250 L C 2.871 180.089 176.870 0.580 0.000 1.083 250 L CA 1.796 56.811 54.840 0.291 0.000 0.752 250 L CB -0.250 41.819 42.059 0.017 0.000 0.899 250 L HN 0.392 nan 8.230 nan 0.000 0.433 251 K N 0.637 121.342 120.400 0.508 0.000 2.026 251 K HA -0.158 4.159 4.320 -0.005 0.000 0.208 251 K C 1.862 178.705 176.600 0.404 0.000 1.048 251 K CA 1.512 58.015 56.287 0.360 0.000 0.929 251 K CB -0.165 32.358 32.500 0.037 0.000 0.713 251 K HN 0.199 nan 8.250 nan 0.000 0.439 252 N N 0.812 119.707 118.700 0.326 0.000 2.120 252 N HA -0.172 4.565 4.740 -0.005 0.000 0.188 252 N C 1.579 177.248 175.510 0.264 0.000 1.024 252 N CA 1.212 54.475 53.050 0.354 0.000 0.852 252 N CB -0.225 38.404 38.487 0.237 0.000 1.003 252 N HN 0.337 nan 8.380 nan 0.000 0.424 253 K N 0.139 120.631 120.400 0.154 0.000 2.009 253 K HA -0.159 4.158 4.320 -0.005 0.000 0.210 253 K C 1.605 178.099 176.600 -0.177 0.000 1.049 253 K CA 1.500 57.730 56.287 -0.095 0.000 0.929 253 K CB -0.184 32.153 32.500 -0.272 0.000 0.714 253 K HN 0.187 nan 8.250 nan 0.000 0.440 254 W N -1.026 120.442 121.300 0.280 0.000 2.863 254 W HA 0.058 4.714 4.660 -0.007 0.000 0.258 254 W C 1.940 178.518 176.519 0.098 0.000 1.298 254 W CA -0.519 56.932 57.345 0.177 0.000 1.451 254 W CB 0.050 29.598 29.460 0.147 0.000 1.107 254 W HN 0.214 nan 8.180 nan 0.000 0.641 255 W N -2.106 119.229 121.300 0.059 0.000 2.644 255 W HA -0.017 4.639 4.660 -0.006 0.000 0.279 255 W C 1.349 177.560 176.519 -0.513 0.000 1.164 255 W CA 0.878 58.063 57.345 -0.266 0.000 1.457 255 W CB -0.573 28.474 29.460 -0.688 0.000 1.087 255 W HN -0.093 nan 8.180 nan 0.000 0.573 256 Y N -0.083 120.427 120.300 0.349 0.000 2.559 256 Y HA 0.038 4.585 4.550 -0.005 0.000 0.279 256 Y C 1.959 177.922 175.900 0.105 0.000 1.117 256 Y CA 0.193 58.407 58.100 0.191 0.000 1.263 256 Y CB -0.959 37.599 38.460 0.163 0.000 1.230 256 Y HN -0.250 nan 8.280 nan 0.000 0.528 257 D N 0.927 121.446 120.400 0.198 0.000 2.218 257 D HA -0.106 4.532 4.640 -0.005 0.000 0.204 257 D C 1.913 178.239 176.300 0.044 0.000 0.976 257 D CA 1.808 55.862 54.000 0.091 0.000 0.853 257 D CB -0.051 40.764 40.800 0.024 0.000 0.939 257 D HN 0.451 nan 8.370 nan 0.000 0.481 258 K N 0.910 121.331 120.400 0.034 0.000 2.372 258 K HA 0.362 4.679 4.320 -0.005 0.000 0.200 258 K C 1.046 177.659 176.600 0.021 0.000 1.022 258 K CA 0.332 56.627 56.287 0.014 0.000 1.125 258 K CB -0.236 32.265 32.500 0.002 0.000 0.855 258 K HN 0.194 nan 8.250 nan 0.000 0.524 259 G N 1.739 110.566 108.800 0.046 0.000 2.353 259 G HA2 0.228 4.185 3.960 -0.005 0.000 0.239 259 G HA3 0.228 4.185 3.960 -0.005 0.000 0.239 259 G C 0.359 175.269 174.900 0.017 0.000 1.295 259 G CA 0.206 45.324 45.100 0.029 0.000 0.884 259 G HN 0.660 nan 8.290 nan 0.000 0.537 260 E N 0.627 120.817 120.200 -0.016 0.000 2.569 260 E HA 0.245 4.592 4.350 -0.005 0.000 0.205 260 E C 0.149 176.748 176.600 -0.001 0.000 1.006 260 E CA -0.536 55.859 56.400 -0.008 0.000 0.985 260 E CB 0.095 29.782 29.700 -0.023 0.000 1.060 260 E HN 0.301 nan 8.360 nan 0.000 0.460 261 c N 0.000 118.607 118.600 0.012 0.000 2.653 261 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 261 c CA 0.000 56.341 56.329 0.019 0.000 1.963 261 c CB 0.000 42.521 42.510 0.019 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568