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 1fob_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALTYRGADIS SLLLLEDEGY SYKNLNGQTQ ALETILADAG INSIRQRVWV DATA SEQUENCE NPSDGSYDLD YNLELAKRVK AAGMSLYLDL HLSDTWADPS DQTTPSGWST DATA SEQUENCE TDLGTLKWQL YNYTLEVCNT FAENDIDIEI ISIGNEIRAG LLWPLGETSS DATA SEQUENCE YSNIGALLHS GAWGVKDSNL ATTPKIMIHL DDGWSWDQQN YFYETVLATG DATA SEQUENCE ELLSTDFDYF GVSYYPFYSA SATLASLKTS LANLQSTYDK PVVVVETNWP DATA SEQUENCE VScPNPAYAF PSDLSSIPFS VAGQQEFLEK LAAVVEATTD GLGVYYWEPA DATA SEQUENCE WIGNAGLGSS cADNLMVDYT TDEVYESIET LGEL 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 0.000 177.548 177.584 -0.060 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 L N 0.846 122.034 121.223 -0.060 0.000 2.473 2 L HA 0.244 4.584 4.340 -0.000 0.000 0.268 2 L C 1.797 178.595 176.870 -0.119 0.000 1.215 2 L CA -0.075 54.720 54.840 -0.075 0.000 0.823 2 L CB 0.391 42.422 42.059 -0.047 0.000 1.099 2 L HN 0.947 nan 8.230 nan 0.000 0.483 3 T N -0.317 114.117 114.554 -0.199 0.000 2.788 3 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 3 T C -0.332 174.089 174.700 -0.466 0.000 1.044 3 T CA 1.562 63.424 62.100 -0.396 0.000 1.139 3 T CB -0.194 68.316 68.868 -0.596 0.000 0.867 3 T HN 0.263 nan 8.240 nan 0.000 0.454 4 Y N 0.106 120.375 120.300 -0.051 0.000 2.373 4 Y HA 0.635 5.185 4.550 -0.000 0.000 0.336 4 Y C -0.226 175.553 175.900 -0.201 0.000 0.979 4 Y CA -1.532 56.503 58.100 -0.108 0.000 1.080 4 Y CB 1.361 39.784 38.460 -0.062 0.000 1.190 4 Y HN -0.232 nan 8.280 nan 0.000 0.446 5 R N 1.724 122.183 120.500 -0.068 0.000 2.407 5 R HA 0.653 4.993 4.340 -0.000 0.000 0.298 5 R C 0.018 176.193 176.300 -0.210 0.000 1.166 5 R CA -0.336 55.694 56.100 -0.116 0.000 1.006 5 R CB 1.248 31.520 30.300 -0.046 0.000 1.145 5 R HN 0.860 nan 8.270 nan 0.000 0.538 6 G N 0.142 108.664 108.800 -0.464 0.000 3.013 6 G HA2 0.859 4.819 3.960 -0.000 0.000 0.278 6 G HA3 0.859 4.819 3.960 -0.000 0.000 0.278 6 G C -1.347 173.549 174.900 -0.007 0.000 1.353 6 G CA -0.678 44.179 45.100 -0.404 0.000 1.043 6 G HN 0.543 nan 8.290 nan 0.000 0.523 7 A N -0.319 122.611 122.820 0.183 0.000 2.549 7 A HA 0.618 4.938 4.320 -0.000 0.000 0.297 7 A C -1.740 175.989 177.584 0.243 0.000 1.061 7 A CA -0.521 51.667 52.037 0.252 0.000 0.690 7 A CB 2.108 21.195 19.000 0.144 0.000 1.287 7 A HN 0.542 nan 8.150 nan 0.000 0.402 8 D N 2.459 122.980 120.400 0.201 0.000 2.412 8 D HA 0.391 5.031 4.640 -0.000 0.000 0.224 8 D C 0.159 176.415 176.300 -0.074 0.000 1.093 8 D CA -0.148 53.890 54.000 0.064 0.000 0.850 8 D CB 0.618 41.489 40.800 0.118 0.000 1.046 8 D HN 0.558 nan 8.370 nan 0.000 0.507 9 I N 0.937 121.463 120.570 -0.072 0.000 3.637 9 I HA 0.196 4.366 4.170 -0.000 0.000 0.342 9 I C 0.972 177.010 176.117 -0.132 0.000 1.545 9 I CA -0.623 60.603 61.300 -0.123 0.000 1.126 9 I CB 0.400 38.344 38.000 -0.094 0.000 1.375 9 I HN -0.048 nan 8.210 nan 0.000 0.467 10 S N 1.803 117.401 115.700 -0.170 0.000 2.392 10 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 10 S C 2.164 176.767 174.600 0.005 0.000 1.041 10 S CA 2.222 60.355 58.200 -0.112 0.000 1.026 10 S CB -0.321 62.661 63.200 -0.364 0.000 0.845 10 S HN 0.859 nan 8.310 nan 0.000 0.465 11 S N 1.601 117.137 115.700 -0.273 0.000 2.507 11 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 11 S C 1.635 176.156 174.600 -0.131 0.000 0.988 11 S CA 0.507 58.493 58.200 -0.356 0.000 0.944 11 S CB -0.520 62.004 63.200 -1.128 0.000 0.762 11 S HN 0.283 nan 8.310 nan 0.000 0.526 12 L N 2.187 123.369 121.223 -0.069 0.000 1.976 12 L HA -0.159 4.181 4.340 -0.000 0.000 0.223 12 L C 2.244 179.122 176.870 0.014 0.000 1.081 12 L CA 1.973 56.808 54.840 -0.008 0.000 0.784 12 L CB -0.983 41.057 42.059 -0.031 0.000 0.896 12 L HN 0.427 nan 8.230 nan 0.000 0.438 13 L N -1.478 119.711 121.223 -0.056 0.000 2.127 13 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 13 L C 2.581 179.447 176.870 -0.007 0.000 1.089 13 L CA 1.157 55.912 54.840 -0.142 0.000 0.757 13 L CB -0.665 41.057 42.059 -0.561 0.000 0.899 13 L HN 0.380 nan 8.230 nan 0.000 0.434 14 L N -0.845 120.432 121.223 0.090 0.000 2.109 14 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 14 L C 2.436 179.368 176.870 0.104 0.000 1.086 14 L CA 0.760 55.647 54.840 0.078 0.000 0.760 14 L CB -0.208 41.858 42.059 0.011 0.000 0.910 14 L HN 0.248 nan 8.230 nan 0.000 0.437 15 L N -0.529 120.764 121.223 0.117 0.000 2.068 15 L HA -0.124 4.216 4.340 -0.000 0.000 0.204 15 L C 2.422 179.443 176.870 0.251 0.000 1.076 15 L CA 1.515 56.502 54.840 0.245 0.000 0.753 15 L CB -0.788 41.367 42.059 0.160 0.000 0.910 15 L HN 0.153 nan 8.230 nan 0.000 0.439 16 E N -0.248 120.045 120.200 0.155 0.000 2.085 16 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 16 E C 1.732 178.363 176.600 0.053 0.000 0.994 16 E CA 1.401 57.861 56.400 0.101 0.000 0.801 16 E CB -0.136 29.602 29.700 0.062 0.000 0.743 16 E HN 0.441 nan 8.360 nan 0.000 0.453 17 D N 0.711 121.136 120.400 0.042 0.000 2.149 17 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 17 D C 1.132 177.442 176.300 0.018 0.000 0.990 17 D CA 0.970 54.981 54.000 0.018 0.000 0.839 17 D CB -0.089 40.721 40.800 0.016 0.000 0.948 17 D HN 0.226 nan 8.370 nan 0.000 0.460 18 E N -0.721 119.510 120.200 0.052 0.000 2.485 18 E HA 0.187 4.536 4.350 -0.000 0.000 0.194 18 E C 1.070 177.605 176.600 -0.109 0.000 1.098 18 E CA 0.276 56.685 56.400 0.015 0.000 0.878 18 E CB 0.156 29.921 29.700 0.109 0.000 0.939 18 E HN 0.316 nan 8.360 nan 0.000 0.503 19 G N 0.513 109.261 108.800 -0.086 0.000 2.175 19 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 19 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 19 G C -0.077 174.702 174.900 -0.201 0.000 0.982 19 G CA -0.276 44.733 45.100 -0.152 0.000 0.641 19 G HN 0.325 nan 8.290 nan 0.000 0.527 20 Y N 1.850 122.104 120.300 -0.075 0.000 2.397 20 Y HA 0.429 4.979 4.550 -0.000 0.000 0.335 20 Y C 1.165 176.930 175.900 -0.225 0.000 1.213 20 Y CA 0.839 58.836 58.100 -0.171 0.000 1.391 20 Y CB 1.244 39.591 38.460 -0.188 0.000 1.293 20 Y HN 0.520 nan 8.280 nan 0.000 0.557 21 S N 1.060 116.665 115.700 -0.157 0.000 2.570 21 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 21 S C -1.781 172.589 174.600 -0.383 0.000 1.149 21 S CA -1.083 57.012 58.200 -0.174 0.000 0.837 21 S CB 1.295 64.467 63.200 -0.047 0.000 1.124 21 S HN 0.466 nan 8.310 nan 0.000 0.465 22 Y N 0.018 120.346 120.300 0.046 0.000 2.630 22 Y HA 0.815 5.365 4.550 -0.000 0.000 0.337 22 Y C -0.108 175.798 175.900 0.010 0.000 1.051 22 Y CA -1.067 57.045 58.100 0.021 0.000 1.121 22 Y CB 1.503 39.963 38.460 0.000 0.000 1.299 22 Y HN 0.614 nan 8.280 nan 0.000 0.498 23 K N 1.063 121.566 120.400 0.171 0.000 2.378 23 K HA 0.330 4.650 4.320 -0.000 0.000 0.252 23 K C -0.844 175.800 176.600 0.073 0.000 0.931 23 K CA -0.867 55.475 56.287 0.092 0.000 0.794 23 K CB 1.090 33.623 32.500 0.054 0.000 1.181 23 K HN 0.714 nan 8.250 nan 0.000 0.425 24 N N 1.720 120.452 118.700 0.053 0.000 2.255 24 N HA -0.030 4.710 4.740 -0.000 0.000 0.253 24 N C 0.380 175.912 175.510 0.037 0.000 1.313 24 N CA -0.336 52.737 53.050 0.038 0.000 0.912 24 N CB 0.201 38.706 38.487 0.029 0.000 1.145 24 N HN 0.243 nan 8.380 nan 0.000 0.511 25 L N -0.854 120.390 121.223 0.035 0.000 2.549 25 L HA 0.000 4.340 4.340 -0.000 0.000 0.229 25 L C 0.659 177.550 176.870 0.035 0.000 1.158 25 L CA 1.119 55.983 54.840 0.040 0.000 0.842 25 L CB -1.685 40.398 42.059 0.041 0.000 0.952 25 L HN 0.574 nan 8.230 nan 0.000 0.452 26 N N -0.086 118.632 118.700 0.030 0.000 2.230 26 N HA 0.106 4.846 4.740 -0.000 0.000 0.202 26 N C 1.427 176.952 175.510 0.025 0.000 1.119 26 N CA 0.800 53.865 53.050 0.025 0.000 0.851 26 N CB 0.756 39.255 38.487 0.021 0.000 0.990 26 N HN 0.315 nan 8.380 nan 0.000 0.497 27 G N 1.076 109.893 108.800 0.029 0.000 2.153 27 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 27 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 27 G C -0.229 174.686 174.900 0.024 0.000 0.994 27 G CA -0.063 45.053 45.100 0.026 0.000 0.698 27 G HN 0.411 nan 8.290 nan 0.000 0.521 28 Q N 0.879 120.694 119.800 0.026 0.000 2.303 28 Q HA 0.486 4.826 4.340 -0.000 0.000 0.257 28 Q C 0.327 176.346 176.000 0.033 0.000 0.941 28 Q CA -0.343 55.474 55.803 0.025 0.000 0.931 28 Q CB 1.253 30.004 28.738 0.022 0.000 1.215 28 Q HN 0.211 nan 8.270 nan 0.000 0.437 29 T N 3.226 117.799 114.554 0.031 0.000 2.937 29 T HA 0.053 4.403 4.350 -0.000 0.000 0.316 29 T C -0.197 174.531 174.700 0.046 0.000 1.079 29 T CA 0.423 62.547 62.100 0.041 0.000 1.131 29 T CB 0.328 69.212 68.868 0.027 0.000 1.000 29 T HN 0.594 nan 8.240 nan 0.000 0.549 30 Q N 0.516 120.356 119.800 0.068 0.000 2.646 30 Q HA 0.475 4.815 4.340 -0.000 0.000 0.260 30 Q C -1.432 174.617 176.000 0.081 0.000 0.975 30 Q CA -0.833 55.005 55.803 0.059 0.000 0.936 30 Q CB 0.879 29.643 28.738 0.043 0.000 1.591 30 Q HN 0.822 nan 8.270 nan 0.000 0.412 31 A N 2.835 125.691 122.820 0.060 0.000 2.580 31 A HA 0.049 4.369 4.320 -0.000 0.000 0.244 31 A C 0.925 178.531 177.584 0.037 0.000 1.045 31 A CA 0.206 52.280 52.037 0.061 0.000 0.761 31 A CB 0.046 19.065 19.000 0.030 0.000 0.962 31 A HN 0.850 nan 8.150 nan 0.000 0.512 32 L N 2.439 123.679 121.223 0.028 0.000 2.051 32 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 32 L C 2.659 179.472 176.870 -0.094 0.000 1.076 32 L CA 2.882 57.650 54.840 -0.120 0.000 0.758 32 L CB -0.541 41.313 42.059 -0.343 0.000 0.890 32 L HN 0.907 nan 8.230 nan 0.000 0.433 33 E N -0.962 119.205 120.200 -0.055 0.000 2.110 33 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 33 E C 1.892 178.481 176.600 -0.019 0.000 0.988 33 E CA 2.031 58.411 56.400 -0.034 0.000 0.804 33 E CB -1.122 28.568 29.700 -0.017 0.000 0.745 33 E HN 0.709 nan 8.360 nan 0.000 0.458 34 T N -0.765 113.783 114.554 -0.010 0.000 2.942 34 T HA 0.049 4.399 4.350 -0.000 0.000 0.265 34 T C 2.242 176.939 174.700 -0.004 0.000 1.062 34 T CA 0.720 62.819 62.100 -0.001 0.000 1.139 34 T CB -0.424 68.448 68.868 0.006 0.000 0.883 34 T HN 0.155 nan 8.240 nan 0.000 0.468 35 I N 0.795 121.358 120.570 -0.012 0.000 2.252 35 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 35 I C 2.515 178.619 176.117 -0.022 0.000 1.102 35 I CA 1.172 62.464 61.300 -0.014 0.000 1.385 35 I CB -0.343 37.643 38.000 -0.023 0.000 1.064 35 I HN 0.232 nan 8.210 nan 0.000 0.414 36 L N 0.475 121.676 121.223 -0.036 0.000 2.027 36 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 36 L C 2.907 179.771 176.870 -0.011 0.000 1.074 36 L CA 1.242 56.064 54.840 -0.030 0.000 0.745 36 L CB -0.758 41.278 42.059 -0.039 0.000 0.898 36 L HN 0.205 nan 8.230 nan 0.000 0.433 37 A N 0.164 122.981 122.820 -0.005 0.000 1.883 37 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 37 A C 1.909 179.495 177.584 0.004 0.000 1.186 37 A CA 2.177 54.217 52.037 0.005 0.000 0.624 37 A CB -0.626 18.379 19.000 0.008 0.000 0.822 37 A HN 0.392 nan 8.150 nan 0.000 0.444 38 D N -0.109 120.293 120.400 0.002 0.000 2.264 38 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 38 D C 1.888 178.190 176.300 0.003 0.000 0.966 38 D CA 1.250 55.253 54.000 0.004 0.000 0.864 38 D CB -0.266 40.538 40.800 0.005 0.000 0.933 38 D HN 0.475 nan 8.370 nan 0.000 0.499 39 A N -0.389 122.431 122.820 0.001 0.000 2.169 39 A HA 0.397 4.717 4.320 -0.000 0.000 0.212 39 A C 1.848 179.432 177.584 -0.000 0.000 1.153 39 A CA 1.277 53.315 52.037 0.001 0.000 0.756 39 A CB 0.110 19.109 19.000 -0.002 0.000 0.813 39 A HN 0.279 nan 8.150 nan 0.000 0.471 40 G N -1.260 107.540 108.800 -0.000 0.000 2.255 40 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.196 40 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.196 40 G C 0.031 174.930 174.900 -0.002 0.000 0.998 40 G CA -0.123 44.976 45.100 -0.001 0.000 0.656 40 G HN 0.261 nan 8.290 nan 0.000 0.490 41 I N 2.664 123.233 120.570 -0.002 0.000 2.668 41 I HA 0.122 4.292 4.170 -0.000 0.000 0.285 41 I C 1.257 177.381 176.117 0.011 0.000 1.168 41 I CA 0.965 62.263 61.300 -0.003 0.000 1.424 41 I CB 0.038 38.037 38.000 -0.001 0.000 1.377 41 I HN 0.613 nan 8.210 nan 0.000 0.560 42 N N 2.639 121.350 118.700 0.018 0.000 2.177 42 N HA 0.088 4.828 4.740 -0.000 0.000 0.218 42 N C 0.079 175.648 175.510 0.100 0.000 1.182 42 N CA -0.363 52.719 53.050 0.054 0.000 0.882 42 N CB 0.876 39.397 38.487 0.056 0.000 1.052 42 N HN 0.454 nan 8.380 nan 0.000 0.519 43 S N 0.466 116.213 115.700 0.079 0.000 2.533 43 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 43 S C -1.958 172.757 174.600 0.192 0.000 1.143 43 S CA -0.712 57.581 58.200 0.155 0.000 0.891 43 S CB 1.209 64.529 63.200 0.200 0.000 1.105 43 S HN 0.144 nan 8.310 nan 0.000 0.468 44 I N 3.635 124.349 120.570 0.240 0.000 2.436 44 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 44 I C 0.162 176.398 176.117 0.198 0.000 1.010 44 I CA -0.584 60.841 61.300 0.208 0.000 1.098 44 I CB 1.770 39.834 38.000 0.106 0.000 1.266 44 I HN 0.683 nan 8.210 nan 0.000 0.434 45 R N 5.512 126.091 120.500 0.133 0.000 2.368 45 R HA 0.515 4.855 4.340 -0.000 0.000 0.302 45 R C -0.955 175.249 176.300 -0.161 0.000 1.002 45 R CA -0.396 55.579 56.100 -0.209 0.000 0.929 45 R CB 1.200 31.227 30.300 -0.455 0.000 1.073 45 R HN 0.632 nan 8.270 nan 0.000 0.464 46 Q N 4.014 123.694 119.800 -0.201 0.000 2.304 46 Q HA 0.280 4.620 4.340 -0.000 0.000 0.270 46 Q C -1.007 174.894 176.000 -0.165 0.000 1.035 46 Q CA -0.964 54.766 55.803 -0.122 0.000 0.781 46 Q CB 2.711 31.441 28.738 -0.012 0.000 1.261 46 Q HN 0.600 nan 8.270 nan 0.000 0.444 47 R N 0.148 120.493 120.500 -0.257 0.000 2.340 47 R HA 0.507 4.847 4.340 -0.000 0.000 0.300 47 R C -0.745 175.317 176.300 -0.396 0.000 1.069 47 R CA -0.503 55.376 56.100 -0.367 0.000 0.984 47 R CB 0.528 30.422 30.300 -0.677 0.000 1.003 47 R HN 0.173 nan 8.270 nan 0.000 0.459 48 V N 3.502 123.314 119.914 -0.170 0.000 2.409 48 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 48 V C -0.685 175.525 176.094 0.194 0.000 1.020 48 V CA -0.821 61.481 62.300 0.002 0.000 0.848 48 V CB 0.921 32.838 31.823 0.155 0.000 0.990 48 V HN 0.664 nan 8.190 nan 0.000 0.430 49 W N 3.083 124.327 121.300 -0.093 0.000 2.570 49 W HA 0.631 5.291 4.660 -0.000 0.000 0.337 49 W C 0.914 177.394 176.519 -0.066 0.000 1.067 49 W CA -1.124 56.138 57.345 -0.137 0.000 1.229 49 W CB 1.392 30.733 29.460 -0.199 0.000 1.355 49 W HN 0.305 nan 8.180 nan 0.000 0.555 50 V N 1.745 121.666 119.914 0.011 0.000 2.231 50 V HA -0.190 3.930 4.120 -0.000 0.000 0.240 50 V C 0.675 176.766 176.094 -0.005 0.000 1.039 50 V CA 1.659 63.901 62.300 -0.097 0.000 0.998 50 V CB -0.620 30.846 31.823 -0.596 0.000 0.639 50 V HN 0.542 nan 8.190 nan 0.000 0.451 51 N N 0.461 119.106 118.700 -0.091 0.000 2.723 51 N HA 0.250 4.990 4.740 -0.000 0.000 0.290 51 N C -2.785 172.710 175.510 -0.025 0.000 1.882 51 N CA -1.577 51.456 53.050 -0.027 0.000 0.851 51 N CB 0.733 39.194 38.487 -0.043 0.000 1.234 51 N HN 0.270 nan 8.380 nan 0.000 0.491 52 P HA 0.088 nan 4.420 nan 0.000 0.271 52 P C 0.469 177.786 177.300 0.027 0.000 1.220 52 P CA 0.015 63.144 63.100 0.047 0.000 0.768 52 P CB 1.539 33.361 31.700 0.204 0.000 0.848 53 S N 1.991 117.697 115.700 0.010 0.000 2.387 53 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 53 S C 1.278 175.888 174.600 0.017 0.000 1.035 53 S CA 1.928 60.135 58.200 0.011 0.000 1.014 53 S CB -0.551 62.654 63.200 0.008 0.000 0.836 53 S HN 0.717 nan 8.310 nan 0.000 0.466 54 D N -0.379 120.033 120.400 0.021 0.000 2.328 54 D HA 0.186 4.826 4.640 -0.000 0.000 0.221 54 D C 1.234 177.523 176.300 -0.018 0.000 1.072 54 D CA 0.797 54.802 54.000 0.007 0.000 0.850 54 D CB -0.370 40.438 40.800 0.014 0.000 0.922 54 D HN 0.403 nan 8.370 nan 0.000 0.516 55 G N 0.220 109.012 108.800 -0.012 0.000 2.212 55 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.266 55 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.266 55 G C 0.413 175.223 174.900 -0.151 0.000 0.978 55 G CA 0.378 45.459 45.100 -0.032 0.000 0.632 55 G HN 0.429 nan 8.290 nan 0.000 0.537 56 S N 0.654 116.184 115.700 -0.283 0.000 2.544 56 S HA 0.333 4.803 4.470 -0.000 0.000 0.290 56 S C 0.808 174.805 174.600 -1.006 0.000 1.276 56 S CA 0.782 58.485 58.200 -0.829 0.000 1.075 56 S CB -0.145 62.541 63.200 -0.857 0.000 0.849 56 S HN 1.008 nan 8.310 nan 0.000 0.494 57 Y N -0.565 118.988 120.300 -1.245 0.000 4.409 57 Y HA -0.271 4.279 4.550 -0.000 0.000 0.228 57 Y C 0.511 176.164 175.900 -0.411 0.000 1.108 57 Y CA 0.318 57.768 58.100 -1.083 0.000 1.955 57 Y CB -3.035 34.534 38.460 -1.486 0.000 1.615 57 Y HN 0.781 nan 8.280 nan 0.000 0.665 58 D N -0.745 119.607 120.400 -0.080 0.000 2.440 58 D HA 0.291 4.931 4.640 -0.000 0.000 0.269 58 D C 1.358 177.750 176.300 0.153 0.000 1.249 58 D CA -0.356 53.698 54.000 0.089 0.000 1.055 58 D CB 0.212 41.065 40.800 0.088 0.000 1.104 58 D HN 0.024 nan 8.370 nan 0.000 0.561 59 L N -0.091 121.234 121.223 0.170 0.000 2.042 59 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 59 L C 1.436 178.360 176.870 0.090 0.000 1.076 59 L CA 1.988 56.926 54.840 0.163 0.000 0.749 59 L CB -0.870 41.280 42.059 0.151 0.000 0.893 59 L HN 0.341 nan 8.230 nan 0.000 0.432 60 D N -1.746 118.695 120.400 0.069 0.000 2.117 60 D HA -0.253 4.387 4.640 -0.000 0.000 0.198 60 D C 2.018 178.335 176.300 0.028 0.000 0.982 60 D CA 1.528 55.537 54.000 0.016 0.000 0.828 60 D CB -0.387 40.423 40.800 0.016 0.000 0.967 60 D HN 0.449 nan 8.370 nan 0.000 0.464 61 Y N 2.232 122.502 120.300 -0.050 0.000 2.128 61 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 61 Y C 1.942 177.817 175.900 -0.042 0.000 1.154 61 Y CA 1.631 59.688 58.100 -0.071 0.000 1.149 61 Y CB -0.305 38.085 38.460 -0.117 0.000 0.976 61 Y HN -0.080 nan 8.280 nan 0.000 0.505 62 N N 0.191 119.050 118.700 0.265 0.000 2.309 62 N HA -0.151 4.589 4.740 -0.000 0.000 0.182 62 N C 1.907 177.470 175.510 0.088 0.000 1.018 62 N CA 1.327 54.514 53.050 0.229 0.000 0.876 62 N CB -0.221 38.458 38.487 0.321 0.000 0.972 62 N HN 0.420 nan 8.380 nan 0.000 0.434 63 L N 1.156 122.333 121.223 -0.077 0.000 2.056 63 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 63 L C 2.508 179.279 176.870 -0.165 0.000 1.078 63 L CA 1.070 55.746 54.840 -0.274 0.000 0.749 63 L CB -0.321 41.539 42.059 -0.331 0.000 0.901 63 L HN 0.202 nan 8.230 nan 0.000 0.433 64 E N 0.253 120.364 120.200 -0.149 0.000 2.077 64 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 64 E C 2.187 178.703 176.600 -0.140 0.000 0.989 64 E CA 1.251 57.557 56.400 -0.155 0.000 0.800 64 E CB 0.014 29.591 29.700 -0.206 0.000 0.746 64 E HN 0.254 nan 8.360 nan 0.000 0.452 65 L N 0.606 121.736 121.223 -0.155 0.000 2.093 65 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 65 L C 2.172 179.034 176.870 -0.014 0.000 1.085 65 L CA 2.034 56.811 54.840 -0.104 0.000 0.755 65 L CB -0.620 41.378 42.059 -0.102 0.000 0.904 65 L HN 0.150 nan 8.230 nan 0.000 0.435 66 A N -0.807 122.038 122.820 0.042 0.000 1.969 66 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 66 A C 2.314 179.934 177.584 0.060 0.000 1.169 66 A CA 1.590 53.697 52.037 0.116 0.000 0.635 66 A CB -0.442 18.749 19.000 0.318 0.000 0.810 66 A HN 0.472 nan 8.150 nan 0.000 0.445 67 K N -0.440 119.959 120.400 -0.002 0.000 2.032 67 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 67 K C 2.252 178.850 176.600 -0.003 0.000 1.048 67 K CA 1.735 58.013 56.287 -0.015 0.000 0.927 67 K CB -0.178 32.293 32.500 -0.049 0.000 0.712 67 K HN 0.411 nan 8.250 nan 0.000 0.441 68 R N 0.186 120.679 120.500 -0.013 0.000 2.115 68 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 68 R C 2.222 178.527 176.300 0.008 0.000 1.100 68 R CA 0.805 56.900 56.100 -0.009 0.000 0.980 68 R CB -0.149 30.137 30.300 -0.024 0.000 0.875 68 R HN 0.007 nan 8.270 nan 0.000 0.445 69 V N 1.558 121.485 119.914 0.022 0.000 2.358 69 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 69 V C 2.408 178.530 176.094 0.046 0.000 1.047 69 V CA 1.698 64.022 62.300 0.039 0.000 1.035 69 V CB -0.465 31.394 31.823 0.060 0.000 0.658 69 V HN 0.306 nan 8.190 nan 0.000 0.452 70 K N 0.628 121.059 120.400 0.052 0.000 2.057 70 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 70 K C 2.210 178.832 176.600 0.035 0.000 1.049 70 K CA 1.651 57.969 56.287 0.052 0.000 0.931 70 K CB -0.357 32.176 32.500 0.055 0.000 0.714 70 K HN 0.394 nan 8.250 nan 0.000 0.440 71 A N 1.198 124.033 122.820 0.024 0.000 1.908 71 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 71 A C 2.237 179.832 177.584 0.017 0.000 1.181 71 A CA 1.977 54.024 52.037 0.016 0.000 0.627 71 A CB -0.789 18.216 19.000 0.007 0.000 0.818 71 A HN 0.500 nan 8.150 nan 0.000 0.445 72 A N -1.586 121.245 122.820 0.018 0.000 2.235 72 A HA 0.395 4.715 4.320 -0.000 0.000 0.208 72 A C 1.717 179.316 177.584 0.024 0.000 1.172 72 A CA 1.186 53.234 52.037 0.018 0.000 0.786 72 A CB -1.230 17.779 19.000 0.015 0.000 0.804 72 A HN 2.014 nan 8.150 nan 0.000 0.479 73 G N -1.216 107.603 108.800 0.030 0.000 2.198 73 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 73 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 73 G C 0.014 174.943 174.900 0.047 0.000 1.042 73 G CA 0.647 45.768 45.100 0.036 0.000 0.791 73 G HN 0.452 nan 8.290 nan 0.000 0.502 74 M N 0.661 120.295 119.600 0.056 0.000 2.644 74 M HA 0.543 5.023 4.480 -0.000 0.000 0.316 74 M C 1.011 177.368 176.300 0.096 0.000 1.200 74 M CA -0.490 54.855 55.300 0.075 0.000 0.944 74 M CB 1.952 34.593 32.600 0.069 0.000 1.691 74 M HN 0.417 nan 8.290 nan 0.000 0.471 75 S N 1.173 116.950 115.700 0.128 0.000 2.634 75 S HA 0.662 5.132 4.470 -0.000 0.000 0.261 75 S C -0.704 173.980 174.600 0.140 0.000 1.271 75 S CA -0.858 57.425 58.200 0.139 0.000 0.985 75 S CB 1.126 64.439 63.200 0.190 0.000 0.968 75 S HN 0.592 nan 8.310 nan 0.000 0.568 76 L N 1.343 122.638 121.223 0.120 0.000 2.362 76 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 76 L C -1.631 175.312 176.870 0.122 0.000 0.998 76 L CA -0.688 54.219 54.840 0.111 0.000 0.820 76 L CB 1.745 43.849 42.059 0.074 0.000 1.270 76 L HN 0.821 nan 8.230 nan 0.000 0.415 77 Y N 6.245 126.524 120.300 -0.034 0.000 2.338 77 Y HA 0.540 5.090 4.550 -0.000 0.000 0.328 77 Y C -1.722 174.116 175.900 -0.103 0.000 0.965 77 Y CA -1.861 56.173 58.100 -0.111 0.000 1.208 77 Y CB 0.948 39.285 38.460 -0.205 0.000 1.132 77 Y HN 0.522 nan 8.280 nan 0.000 0.469 78 L N 6.165 127.483 121.223 0.158 0.000 2.265 78 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 78 L C -0.294 176.626 176.870 0.083 0.000 1.058 78 L CA -0.455 54.383 54.840 -0.002 0.000 0.809 78 L CB 0.932 42.917 42.059 -0.124 0.000 1.179 78 L HN 0.566 nan 8.230 nan 0.000 0.429 79 D N 5.183 125.560 120.400 -0.038 0.000 2.485 79 D HA 0.246 4.886 4.640 -0.000 0.000 0.221 79 D C -0.353 176.083 176.300 0.227 0.000 1.112 79 D CA -0.290 53.759 54.000 0.082 0.000 0.911 79 D CB 0.469 41.245 40.800 -0.040 0.000 1.019 79 D HN 0.271 nan 8.370 nan 0.000 0.516 80 L N 4.241 125.610 121.223 0.243 0.000 2.385 80 L HA 0.177 4.517 4.340 -0.000 0.000 0.281 80 L C 1.522 178.586 176.870 0.323 0.000 1.106 80 L CA -0.274 54.741 54.840 0.291 0.000 0.856 80 L CB 0.618 42.852 42.059 0.291 0.000 1.186 80 L HN 0.484 nan 8.230 nan 0.000 0.453 81 H N 4.755 123.908 119.070 0.139 0.000 2.548 81 H HA 0.121 4.677 4.556 -0.000 0.000 0.268 81 H C 0.794 176.074 175.328 -0.081 0.000 0.975 81 H CA -0.218 55.862 56.048 0.054 0.000 1.195 81 H CB 0.379 30.206 29.762 0.109 0.000 1.397 81 H HN 0.537 nan 8.280 nan 0.000 0.572 82 L N 1.997 123.236 121.223 0.025 0.000 3.762 82 L HA -0.256 4.084 4.340 -0.000 0.000 0.460 82 L C -0.037 176.610 176.870 -0.371 0.000 1.255 82 L CA 0.283 55.003 54.840 -0.199 0.000 0.783 82 L CB -1.537 40.495 42.059 -0.044 0.000 1.600 82 L HN 0.195 nan 8.230 nan 0.000 0.862 83 S N -1.661 113.791 115.700 -0.412 0.000 2.615 83 S HA 0.421 4.891 4.470 -0.000 0.000 0.268 83 S C 0.052 174.335 174.600 -0.529 0.000 1.146 83 S CA -0.478 57.429 58.200 -0.488 0.000 0.818 83 S CB 1.616 64.559 63.200 -0.428 0.000 1.111 83 S HN 0.234 nan 8.310 nan 0.000 0.465 84 D N 1.118 121.201 120.400 -0.528 0.000 2.340 84 D HA 0.239 4.879 4.640 -0.000 0.000 0.220 84 D C 0.607 176.430 176.300 -0.796 0.000 1.039 84 D CA 0.736 54.459 54.000 -0.462 0.000 0.866 84 D CB 0.742 41.352 40.800 -0.316 0.000 0.913 84 D HN 0.434 nan 8.370 nan 0.000 0.523 85 T N -1.812 112.032 114.554 -1.184 0.000 2.645 85 T HA 0.280 4.630 4.350 -0.000 0.000 0.300 85 T C -1.430 172.375 174.700 -1.492 0.000 1.210 85 T CA -0.814 60.183 62.100 -1.838 0.000 1.034 85 T CB 0.096 68.486 68.868 -0.796 0.000 1.537 85 T HN -0.094 nan 8.240 nan 0.000 0.492 86 W N 1.914 122.769 121.300 -0.742 0.000 2.435 86 W HA 0.438 5.098 4.660 -0.000 0.000 0.337 86 W C 0.539 176.986 176.519 -0.119 0.000 1.300 86 W CA -0.108 57.226 57.345 -0.018 0.000 1.298 86 W CB -0.146 29.387 29.460 0.123 0.000 1.217 86 W HN 0.699 nan 8.180 nan 0.000 0.565 87 A N 3.950 126.874 122.820 0.174 0.000 2.318 87 A HA 0.748 5.068 4.320 -0.000 0.000 0.324 87 A C -0.658 176.791 177.584 -0.226 0.000 1.170 87 A CA -0.534 51.397 52.037 -0.177 0.000 0.810 87 A CB 0.853 19.678 19.000 -0.291 0.000 1.198 87 A HN 0.630 nan 8.150 nan 0.000 0.484 88 D N 1.147 121.395 120.400 -0.253 0.000 2.779 88 D HA 0.424 5.064 4.640 -0.000 0.000 0.331 88 D C -2.787 173.381 176.300 -0.221 0.000 1.331 88 D CA -1.064 52.795 54.000 -0.235 0.000 0.866 88 D CB 0.253 40.948 40.800 -0.175 0.000 1.409 88 D HN 0.045 nan 8.370 nan 0.000 0.486 89 P HA -0.075 nan 4.420 nan 0.000 0.221 89 P C 0.888 178.247 177.300 0.097 0.000 1.145 89 P CA 1.839 64.916 63.100 -0.039 0.000 0.795 89 P CB 0.074 31.732 31.700 -0.070 0.000 0.775 90 S N -3.657 112.059 115.700 0.025 0.000 2.540 90 S HA 0.122 4.592 4.470 -0.000 0.000 0.218 90 S C 0.394 175.073 174.600 0.133 0.000 0.977 90 S CA -0.139 58.134 58.200 0.122 0.000 0.918 90 S CB -0.141 63.070 63.200 0.017 0.000 0.806 90 S HN -0.065 nan 8.310 nan 0.000 0.496 91 D N 0.897 121.209 120.400 -0.146 0.000 2.591 91 D HA 0.205 4.845 4.640 -0.000 0.000 0.222 91 D C -1.383 174.482 176.300 -0.724 0.000 1.360 91 D CA -0.015 53.775 54.000 -0.350 0.000 0.967 91 D CB 1.376 42.086 40.800 -0.150 0.000 1.456 91 D HN -0.006 nan 8.370 nan 0.000 0.588 92 Q N 2.634 121.604 119.800 -1.382 0.000 2.831 92 Q HA 0.225 4.565 4.340 -0.000 0.000 0.366 92 Q C -0.553 174.975 176.000 -0.788 0.000 0.899 92 Q CA -0.380 54.699 55.803 -1.206 0.000 0.987 92 Q CB 1.180 28.851 28.738 -1.779 0.000 1.382 92 Q HN 0.352 nan 8.270 nan 0.000 0.403 93 T N 1.572 115.852 114.554 -0.457 0.000 2.799 93 T HA 0.122 4.472 4.350 -0.000 0.000 0.296 93 T C 0.581 175.124 174.700 -0.262 0.000 0.947 93 T CA 0.385 62.331 62.100 -0.256 0.000 1.141 93 T CB 0.528 69.276 68.868 -0.201 0.000 0.891 93 T HN 0.177 nan 8.240 nan 0.000 0.533 94 T N 7.017 121.473 114.554 -0.162 0.000 2.928 94 T HA 0.131 4.480 4.350 -0.000 0.000 0.305 94 T C -1.978 172.562 174.700 -0.266 0.000 1.035 94 T CA -0.769 61.237 62.100 -0.157 0.000 1.145 94 T CB 0.187 69.060 68.868 0.009 0.000 0.963 94 T HN 0.337 nan 8.240 nan 0.000 0.545 95 P HA 0.039 nan 4.420 nan 0.000 0.265 95 P C -0.208 176.880 177.300 -0.353 0.000 1.187 95 P CA -0.177 62.518 63.100 -0.674 0.000 0.766 95 P CB 0.276 31.041 31.700 -1.558 0.000 0.820 96 S N 1.865 117.422 115.700 -0.240 0.000 2.533 96 S HA 0.388 4.858 4.470 -0.000 0.000 0.282 96 S C 1.368 175.965 174.600 -0.005 0.000 1.304 96 S CA 0.281 58.428 58.200 -0.087 0.000 1.063 96 S CB -0.094 63.064 63.200 -0.070 0.000 0.881 96 S HN 0.964 nan 8.310 nan 0.000 0.493 97 G N 1.651 110.507 108.800 0.093 0.000 2.258 97 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.233 97 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.233 97 G C -0.226 174.890 174.900 0.359 0.000 1.006 97 G CA -0.126 45.092 45.100 0.196 0.000 0.620 97 G HN 0.643 nan 8.290 nan 0.000 0.511 98 W N 1.348 122.649 121.300 0.002 0.000 2.332 98 W HA 0.785 5.445 4.660 -0.000 0.000 0.351 98 W C 0.828 177.359 176.519 0.020 0.000 1.195 98 W CA -0.712 56.641 57.345 0.013 0.000 1.334 98 W CB 0.964 30.417 29.460 -0.011 0.000 1.206 98 W HN 0.161 nan 8.180 nan 0.000 0.637 99 S N 0.340 116.189 115.700 0.247 0.000 2.548 99 S HA 0.255 4.725 4.470 -0.000 0.000 0.277 99 S C 0.734 175.420 174.600 0.144 0.000 1.315 99 S CA 0.030 58.322 58.200 0.153 0.000 1.050 99 S CB 0.239 63.502 63.200 0.106 0.000 0.918 99 S HN 0.485 nan 8.310 nan 0.000 0.497 100 T N 0.096 114.714 114.554 0.107 0.000 3.182 100 T HA 0.209 4.559 4.350 -0.000 0.000 0.277 100 T C 0.897 175.639 174.700 0.070 0.000 1.013 100 T CA 0.229 62.384 62.100 0.092 0.000 0.900 100 T CB -0.075 68.841 68.868 0.079 0.000 1.098 100 T HN 0.667 nan 8.240 nan 0.000 0.543 101 T N -3.080 111.514 114.554 0.066 0.000 3.080 101 T HA 0.267 4.617 4.350 -0.000 0.000 0.280 101 T C -0.323 174.406 174.700 0.047 0.000 0.926 101 T CA -0.204 61.926 62.100 0.050 0.000 0.883 101 T CB 0.563 69.457 68.868 0.043 0.000 1.194 101 T HN 0.258 nan 8.240 nan 0.000 0.541 102 D N 0.621 121.055 120.400 0.057 0.000 2.602 102 D HA 0.253 4.893 4.640 -0.000 0.000 0.245 102 D C 0.528 176.865 176.300 0.061 0.000 1.325 102 D CA -0.493 53.540 54.000 0.054 0.000 0.952 102 D CB 2.270 43.103 40.800 0.055 0.000 1.317 102 D HN 0.044 nan 8.370 nan 0.000 0.577 103 L N 4.325 125.579 121.223 0.051 0.000 2.131 103 L HA 0.095 4.435 4.340 -0.000 0.000 0.210 103 L C 2.142 179.039 176.870 0.046 0.000 1.092 103 L CA 2.483 57.351 54.840 0.047 0.000 0.759 103 L CB -0.367 41.711 42.059 0.031 0.000 0.903 103 L HN 0.603 nan 8.230 nan 0.000 0.435 104 G N -1.944 106.891 108.800 0.059 0.000 2.421 104 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 104 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 104 G C 1.456 176.464 174.900 0.181 0.000 1.171 104 G CA 1.201 46.358 45.100 0.094 0.000 0.775 104 G HN 0.412 nan 8.290 nan 0.000 0.543 105 T N 1.004 115.648 114.554 0.151 0.000 2.777 105 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 105 T C 2.250 177.017 174.700 0.111 0.000 1.040 105 T CA 1.142 63.333 62.100 0.152 0.000 1.141 105 T CB -0.222 68.696 68.868 0.084 0.000 0.868 105 T HN 0.118 nan 8.240 nan 0.000 0.444 106 L N 1.294 122.562 121.223 0.073 0.000 2.017 106 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 106 L C 2.219 179.093 176.870 0.007 0.000 1.073 106 L CA 1.803 56.668 54.840 0.042 0.000 0.745 106 L CB -0.476 41.637 42.059 0.091 0.000 0.894 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 K N -1.560 118.844 120.400 0.007 0.000 2.103 107 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 107 K C 1.997 178.547 176.600 -0.082 0.000 1.048 107 K CA 2.136 58.389 56.287 -0.058 0.000 0.930 107 K CB -0.419 31.991 32.500 -0.150 0.000 0.716 107 K HN 0.424 nan 8.250 nan 0.000 0.444 108 W N 1.689 122.964 121.300 -0.042 0.000 2.409 108 W HA -0.121 4.539 4.660 -0.000 0.000 0.299 108 W C 2.355 178.831 176.519 -0.072 0.000 1.203 108 W CA 0.645 57.963 57.345 -0.044 0.000 1.298 108 W CB 0.065 29.483 29.460 -0.069 0.000 1.127 108 W HN 0.145 nan 8.180 nan 0.000 0.528 109 Q N -0.379 119.418 119.800 -0.005 0.000 2.119 109 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 109 Q C 2.143 177.802 176.000 -0.568 0.000 0.972 109 Q CA 1.392 56.944 55.803 -0.419 0.000 0.847 109 Q CB -0.593 27.633 28.738 -0.854 0.000 0.903 109 Q HN 0.246 nan 8.270 nan 0.000 0.433 110 L N -0.254 120.739 121.223 -0.382 0.000 2.056 110 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 110 L C 2.167 179.118 176.870 0.135 0.000 1.078 110 L CA 1.727 56.506 54.840 -0.101 0.000 0.749 110 L CB -0.789 41.323 42.059 0.088 0.000 0.901 110 L HN 0.202 nan 8.230 nan 0.000 0.433 111 Y N 0.495 120.804 120.300 0.016 0.000 2.145 111 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 111 Y C 2.616 178.584 175.900 0.113 0.000 1.145 111 Y CA 2.285 60.419 58.100 0.056 0.000 1.148 111 Y CB -0.632 37.814 38.460 -0.023 0.000 0.981 111 Y HN 0.457 nan 8.280 nan 0.000 0.507 112 N N -0.871 118.032 118.700 0.339 0.000 2.166 112 N HA -0.283 4.457 4.740 -0.000 0.000 0.186 112 N C 1.952 177.531 175.510 0.115 0.000 1.019 112 N CA 1.528 54.715 53.050 0.228 0.000 0.856 112 N CB -0.543 38.088 38.487 0.241 0.000 0.993 112 N HN 0.549 nan 8.380 nan 0.000 0.426 113 Y N 2.057 122.367 120.300 0.017 0.000 2.089 113 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 113 Y C 2.856 178.815 175.900 0.098 0.000 1.139 113 Y CA 2.697 60.871 58.100 0.123 0.000 1.123 113 Y CB -0.993 37.643 38.460 0.293 0.000 0.980 113 Y HN 0.172 nan 8.280 nan 0.000 0.493 114 T N -0.894 113.651 114.554 -0.015 0.000 2.788 114 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 114 T C 1.879 176.453 174.700 -0.209 0.000 1.044 114 T CA 1.409 63.415 62.100 -0.158 0.000 1.139 114 T CB -1.042 67.807 68.868 -0.032 0.000 0.867 114 T HN 0.330 nan 8.240 nan 0.000 0.454 115 L N 1.796 122.877 121.223 -0.236 0.000 2.012 115 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 115 L C 2.581 179.381 176.870 -0.118 0.000 1.073 115 L CA 2.281 56.986 54.840 -0.224 0.000 0.748 115 L CB -1.119 40.753 42.059 -0.312 0.000 0.891 115 L HN 0.312 nan 8.230 nan 0.000 0.431 116 E N -0.858 119.287 120.200 -0.093 0.000 2.077 116 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 116 E C 2.062 178.628 176.600 -0.057 0.000 0.989 116 E CA 1.706 58.080 56.400 -0.044 0.000 0.800 116 E CB -0.348 29.355 29.700 0.004 0.000 0.746 116 E HN 0.352 nan 8.360 nan 0.000 0.452 117 V N -0.134 119.676 119.914 -0.174 0.000 2.287 117 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 117 V C 2.513 178.654 176.094 0.078 0.000 1.053 117 V CA 1.872 64.115 62.300 -0.094 0.000 1.027 117 V CB -0.551 31.085 31.823 -0.311 0.000 0.646 117 V HN 0.513 nan 8.190 nan 0.000 0.447 118 C N 0.149 119.426 119.300 -0.038 0.000 2.429 118 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 118 C C 2.692 177.728 174.990 0.076 0.000 1.262 118 C CA 1.019 60.032 59.018 -0.008 0.000 1.733 118 C CB -1.472 26.222 27.740 -0.077 0.000 2.010 118 C HN 0.628 nan 8.230 nan 0.000 0.483 119 N N 0.807 119.529 118.700 0.036 0.000 2.149 119 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 119 N C 1.709 177.257 175.510 0.064 0.000 1.019 119 N CA 1.733 54.809 53.050 0.042 0.000 0.857 119 N CB -0.790 37.709 38.487 0.020 0.000 0.997 119 N HN 0.507 nan 8.380 nan 0.000 0.426 120 T N 0.360 114.962 114.554 0.081 0.000 2.821 120 T HA -0.019 4.330 4.350 -0.000 0.000 0.267 120 T C 1.595 176.285 174.700 -0.017 0.000 1.046 120 T CA 0.724 62.840 62.100 0.025 0.000 1.139 120 T CB -0.291 68.578 68.868 0.003 0.000 0.871 120 T HN 0.115 nan 8.240 nan 0.000 0.454 121 F N 1.676 121.612 119.950 -0.023 0.000 2.146 121 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 121 F C 2.626 178.418 175.800 -0.012 0.000 1.096 121 F CA 0.595 58.586 58.000 -0.016 0.000 1.275 121 F CB -0.840 38.150 39.000 -0.016 0.000 1.008 121 F HN 0.116 nan 8.300 nan 0.000 0.480 122 A N 0.026 122.941 122.820 0.158 0.000 1.933 122 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 122 A C 2.036 179.643 177.584 0.039 0.000 1.175 122 A CA 1.783 53.869 52.037 0.082 0.000 0.628 122 A CB -0.761 18.273 19.000 0.058 0.000 0.814 122 A HN 0.469 nan 8.150 nan 0.000 0.444 123 E N -0.139 120.073 120.200 0.020 0.000 2.338 123 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 123 E C 0.624 177.210 176.600 -0.024 0.000 1.007 123 E CA 0.620 57.018 56.400 -0.004 0.000 0.849 123 E CB -0.121 29.573 29.700 -0.011 0.000 0.774 123 E HN 0.564 nan 8.360 nan 0.000 0.506 124 N N 1.278 119.953 118.700 -0.041 0.000 2.235 124 N HA -0.042 4.698 4.740 -0.000 0.000 0.209 124 N C -0.547 174.950 175.510 -0.023 0.000 1.122 124 N CA 0.139 53.151 53.050 -0.064 0.000 0.845 124 N CB 0.579 38.974 38.487 -0.152 0.000 1.004 124 N HN 0.009 nan 8.380 nan 0.000 0.499 125 D N 1.030 121.435 120.400 0.009 0.000 2.689 125 D HA -0.185 4.455 4.640 -0.000 0.000 0.237 125 D C -0.978 175.352 176.300 0.050 0.000 1.148 125 D CA 0.646 54.663 54.000 0.027 0.000 0.656 125 D CB -1.342 39.466 40.800 0.014 0.000 1.050 125 D HN 0.362 nan 8.370 nan 0.000 0.426 126 I N 1.103 121.730 120.570 0.095 0.000 2.418 126 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 126 I C 0.254 176.473 176.117 0.170 0.000 1.008 126 I CA -0.952 60.440 61.300 0.153 0.000 1.104 126 I CB 1.527 39.678 38.000 0.253 0.000 1.264 126 I HN -0.074 nan 8.210 nan 0.000 0.438 127 D N 7.276 127.741 120.400 0.108 0.000 2.264 127 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 127 D C -0.236 176.090 176.300 0.043 0.000 1.070 127 D CA -0.017 54.022 54.000 0.065 0.000 0.912 127 D CB 2.372 43.201 40.800 0.048 0.000 1.193 127 D HN 0.278 nan 8.370 nan 0.000 0.427 128 I N 1.503 122.064 120.570 -0.016 0.000 2.362 128 I HA 0.043 4.213 4.170 -0.000 0.000 0.289 128 I C 1.243 177.333 176.117 -0.044 0.000 0.994 128 I CA -0.459 60.799 61.300 -0.070 0.000 1.158 128 I CB 2.075 39.966 38.000 -0.182 0.000 1.315 128 I HN 0.308 nan 8.210 nan 0.000 0.451 129 E N 6.106 126.300 120.200 -0.010 0.000 2.060 129 E HA 0.196 4.546 4.350 -0.000 0.000 0.189 129 E C -0.015 176.542 176.600 -0.073 0.000 0.974 129 E CA 1.388 57.791 56.400 0.006 0.000 0.808 129 E CB 0.404 30.151 29.700 0.078 0.000 0.768 129 E HN 0.534 nan 8.360 nan 0.000 0.453 130 I N 0.453 120.964 120.570 -0.098 0.000 2.769 130 I HA 0.388 4.558 4.170 -0.000 0.000 0.298 130 I C -1.156 174.910 176.117 -0.085 0.000 1.128 130 I CA -0.967 60.214 61.300 -0.198 0.000 1.031 130 I CB 2.586 40.308 38.000 -0.463 0.000 1.235 130 I HN -0.039 nan 8.210 nan 0.000 0.423 131 I N 4.077 124.590 120.570 -0.095 0.000 2.548 131 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 131 I C -0.555 175.584 176.117 0.037 0.000 1.103 131 I CA -0.051 61.254 61.300 0.008 0.000 1.049 131 I CB 1.725 39.690 38.000 -0.059 0.000 1.232 131 I HN 0.684 nan 8.210 nan 0.000 0.429 132 S N 7.687 123.480 115.700 0.155 0.000 2.508 132 S HA 0.540 5.010 4.470 -0.000 0.000 0.284 132 S C -0.248 174.440 174.600 0.146 0.000 1.192 132 S CA -0.845 57.452 58.200 0.160 0.000 1.070 132 S CB 1.474 64.835 63.200 0.268 0.000 1.004 132 S HN 0.443 nan 8.310 nan 0.000 0.493 133 I N 3.353 123.991 120.570 0.113 0.000 2.227 133 I HA 0.494 4.664 4.170 -0.000 0.000 0.297 133 I C 1.211 177.388 176.117 0.100 0.000 1.173 133 I CA 0.745 62.115 61.300 0.115 0.000 1.356 133 I CB -1.225 36.831 38.000 0.094 0.000 1.485 133 I HN 1.153 nan 8.210 nan 0.000 0.604 134 G N 5.059 113.923 108.800 0.107 0.000 2.612 134 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 134 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 134 G C -0.898 174.008 174.900 0.010 0.000 1.274 134 G CA -0.946 44.173 45.100 0.031 0.000 0.849 134 G HN 0.638 nan 8.290 nan 0.000 0.595 135 N N 0.285 118.896 118.700 -0.148 0.000 2.399 135 N HA 0.511 5.251 4.740 -0.000 0.000 0.284 135 N C 0.133 175.394 175.510 -0.416 0.000 1.025 135 N CA -0.050 52.862 53.050 -0.230 0.000 0.885 135 N CB 1.002 39.150 38.487 -0.565 0.000 1.339 135 N HN 0.841 nan 8.380 nan 0.000 0.487 136 E N 2.444 122.215 120.200 -0.716 0.000 2.222 136 E HA -0.200 4.150 4.350 -0.000 0.000 0.189 136 E C 0.085 176.429 176.600 -0.426 0.000 1.415 136 E CA 0.498 56.499 56.400 -0.666 0.000 0.689 136 E CB -1.216 28.180 29.700 -0.506 0.000 1.107 136 E HN 0.665 nan 8.360 nan 0.000 0.350 137 I N -2.091 118.234 120.570 -0.409 0.000 3.780 137 I HA 0.136 4.306 4.170 -0.000 0.000 0.312 137 I C 1.823 177.714 176.117 -0.377 0.000 1.377 137 I CA -0.211 60.903 61.300 -0.310 0.000 1.224 137 I CB -0.099 37.780 38.000 -0.201 0.000 1.110 137 I HN 0.076 nan 8.210 nan 0.000 0.418 138 R N 2.209 122.469 120.500 -0.400 0.000 2.120 138 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 138 R C 1.682 177.983 176.300 0.002 0.000 1.123 138 R CA 1.497 57.404 56.100 -0.321 0.000 0.975 138 R CB 0.075 30.225 30.300 -0.250 0.000 0.866 138 R HN 0.601 nan 8.270 nan 0.000 0.446 139 A N 0.078 122.922 122.820 0.039 0.000 2.577 139 A HA 0.441 4.761 4.320 -0.000 0.000 0.280 139 A C 0.469 178.232 177.584 0.299 0.000 1.331 139 A CA 0.284 52.420 52.037 0.166 0.000 0.935 139 A CB -0.208 18.936 19.000 0.239 0.000 1.082 139 A HN 0.589 nan 8.150 nan 0.000 0.525 140 G N -0.609 108.318 108.800 0.212 0.000 2.615 140 G HA2 0.077 4.037 3.960 -0.000 0.000 0.218 140 G HA3 0.077 4.037 3.960 -0.000 0.000 0.218 140 G C -0.435 174.561 174.900 0.160 0.000 1.339 140 G CA -0.145 45.101 45.100 0.243 0.000 0.884 140 G HN 1.766 nan 8.290 nan 0.000 0.559 141 L N -3.865 117.439 121.223 0.136 0.000 2.765 141 L HA 0.820 5.160 4.340 -0.000 0.000 0.263 141 L C 0.582 177.438 176.870 -0.023 0.000 1.068 141 L CA -1.132 53.644 54.840 -0.106 0.000 0.903 141 L CB 1.362 43.390 42.059 -0.051 0.000 1.512 141 L HN 1.511 nan 8.230 nan 0.000 0.404 142 L N -0.069 121.073 121.223 -0.135 0.000 3.879 142 L HA -0.213 4.127 4.340 -0.000 0.000 0.481 142 L C -0.765 176.202 176.870 0.162 0.000 1.232 142 L CA 0.484 55.325 54.840 0.002 0.000 0.736 142 L CB -1.378 40.745 42.059 0.108 0.000 1.511 142 L HN 0.475 nan 8.230 nan 0.000 0.830 143 W N 1.583 122.867 121.300 -0.026 0.000 2.137 143 W HA 0.191 4.851 4.660 -0.000 0.000 0.344 143 W C -0.654 175.856 176.519 -0.015 0.000 1.286 143 W CA -1.706 55.621 57.345 -0.030 0.000 1.240 143 W CB -0.586 28.847 29.460 -0.046 0.000 1.141 143 W HN 0.085 nan 8.180 nan 0.000 0.579 144 P HA -0.060 nan 4.420 nan 0.000 0.230 144 P C 1.567 178.916 177.300 0.081 0.000 1.168 144 P CA 1.011 64.179 63.100 0.113 0.000 0.793 144 P CB 0.511 32.230 31.700 0.033 0.000 0.851 145 L N -0.194 121.091 121.223 0.103 0.000 2.129 145 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 145 L C 2.225 179.141 176.870 0.076 0.000 1.087 145 L CA 1.799 56.684 54.840 0.075 0.000 0.757 145 L CB -1.150 40.958 42.059 0.082 0.000 0.896 145 L HN 0.085 nan 8.230 nan 0.000 0.434 146 G N -0.884 108.007 108.800 0.151 0.000 3.609 146 G HA2 0.090 4.050 3.960 -0.000 0.000 0.280 146 G HA3 0.090 4.050 3.960 -0.000 0.000 0.280 146 G C 0.340 175.343 174.900 0.172 0.000 1.155 146 G CA -0.360 44.831 45.100 0.152 0.000 0.876 146 G HN 0.128 nan 8.290 nan 0.000 0.535 147 E N 0.186 120.395 120.200 0.015 0.000 2.392 147 E HA 0.064 4.414 4.350 -0.000 0.000 0.256 147 E C 1.431 177.881 176.600 -0.251 0.000 1.145 147 E CA 0.244 56.506 56.400 -0.230 0.000 0.929 147 E CB 0.860 30.311 29.700 -0.415 0.000 0.998 147 E HN 0.224 nan 8.360 nan 0.000 0.442 148 T N -2.475 111.885 114.554 -0.323 0.000 3.155 148 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 148 T C 1.425 175.932 174.700 -0.321 0.000 1.160 148 T CA 0.771 62.555 62.100 -0.526 0.000 1.075 148 T CB -0.209 68.454 68.868 -0.341 0.000 0.921 148 T HN 0.318 nan 8.240 nan 0.000 0.533 149 S N 0.314 115.894 115.700 -0.200 0.000 2.561 149 S HA 0.179 4.649 4.470 -0.000 0.000 0.225 149 S C 0.983 175.548 174.600 -0.058 0.000 0.977 149 S CA -0.095 58.051 58.200 -0.091 0.000 0.926 149 S CB -0.051 63.090 63.200 -0.098 0.000 0.769 149 S HN 0.419 nan 8.310 nan 0.000 0.533 150 S N 0.042 115.671 115.700 -0.118 0.000 2.312 150 S HA 0.432 4.902 4.470 -0.000 0.000 0.173 150 S C -0.286 174.258 174.600 -0.093 0.000 1.488 150 S CA -0.750 57.416 58.200 -0.057 0.000 1.239 150 S CB -0.228 62.948 63.200 -0.041 0.000 1.215 150 S HN 0.317 nan 8.310 nan 0.000 0.438 151 Y N 1.749 122.022 120.300 -0.046 0.000 2.497 151 Y HA -0.045 4.505 4.550 -0.000 0.000 0.292 151 Y C 2.679 178.528 175.900 -0.086 0.000 1.137 151 Y CA 1.460 59.505 58.100 -0.091 0.000 1.285 151 Y CB 0.084 38.451 38.460 -0.155 0.000 0.991 151 Y HN 0.638 nan 8.280 nan 0.000 0.556 152 S N 0.127 115.865 115.700 0.063 0.000 2.355 152 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 152 S C 1.936 176.543 174.600 0.011 0.000 1.031 152 S CA 1.582 59.796 58.200 0.023 0.000 0.993 152 S CB -0.226 62.981 63.200 0.012 0.000 0.859 152 S HN 0.468 nan 8.310 nan 0.000 0.453 153 N N 1.558 120.262 118.700 0.006 0.000 2.166 153 N HA 0.049 4.789 4.740 -0.000 0.000 0.186 153 N C 1.682 177.208 175.510 0.027 0.000 1.019 153 N CA 1.315 54.373 53.050 0.014 0.000 0.856 153 N CB -0.521 37.973 38.487 0.012 0.000 0.993 153 N HN 0.465 nan 8.380 nan 0.000 0.426 154 I N 0.247 120.822 120.570 0.009 0.000 2.179 154 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 154 I C 2.347 178.494 176.117 0.050 0.000 1.088 154 I CA 1.390 62.708 61.300 0.030 0.000 1.357 154 I CB -0.665 37.325 38.000 -0.017 0.000 1.051 154 I HN 0.174 nan 8.210 nan 0.000 0.409 155 G N 0.369 109.186 108.800 0.028 0.000 2.418 155 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 155 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 155 G C 1.853 176.801 174.900 0.079 0.000 1.158 155 G CA 0.796 45.919 45.100 0.038 0.000 0.771 155 G HN 0.495 nan 8.290 nan 0.000 0.545 156 A N 0.371 123.225 122.820 0.056 0.000 1.933 156 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 156 A C 2.425 180.082 177.584 0.122 0.000 1.175 156 A CA 1.151 53.231 52.037 0.071 0.000 0.628 156 A CB -0.324 18.689 19.000 0.021 0.000 0.814 156 A HN 0.359 nan 8.150 nan 0.000 0.444 157 L N -0.756 120.528 121.223 0.102 0.000 2.056 157 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 157 L C 2.526 179.483 176.870 0.144 0.000 1.078 157 L CA 0.947 55.855 54.840 0.114 0.000 0.749 157 L CB -0.482 41.642 42.059 0.108 0.000 0.901 157 L HN 0.358 nan 8.230 nan 0.000 0.433 158 L N -1.048 120.262 121.223 0.145 0.000 2.046 158 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 158 L C 2.675 179.662 176.870 0.195 0.000 1.077 158 L CA 1.227 56.153 54.840 0.143 0.000 0.747 158 L CB -0.729 41.395 42.059 0.107 0.000 0.896 158 L HN 0.326 nan 8.230 nan 0.000 0.432 159 H N -0.118 119.037 119.070 0.142 0.000 2.319 159 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 159 H C 2.417 177.927 175.328 0.302 0.000 1.092 159 H CA 2.018 58.206 56.048 0.233 0.000 1.302 159 H CB 0.009 29.872 29.762 0.167 0.000 1.373 159 H HN 0.132 nan 8.280 nan 0.000 0.497 160 S N -0.649 115.164 115.700 0.187 0.000 2.356 160 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 160 S C 2.380 177.100 174.600 0.200 0.000 1.032 160 S CA 1.031 59.314 58.200 0.139 0.000 1.005 160 S CB -0.843 62.402 63.200 0.074 0.000 0.867 160 S HN 0.742 nan 8.310 nan 0.000 0.449 161 G N 1.353 110.246 108.800 0.156 0.000 2.421 161 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 161 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 161 G C 1.597 176.531 174.900 0.056 0.000 1.171 161 G CA 0.926 46.102 45.100 0.126 0.000 0.775 161 G HN 0.573 nan 8.290 nan 0.000 0.543 162 A N 0.258 123.103 122.820 0.043 0.000 1.892 162 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 162 A C 2.196 179.652 177.584 -0.212 0.000 1.188 162 A CA 1.658 53.646 52.037 -0.082 0.000 0.631 162 A CB -0.801 18.154 19.000 -0.074 0.000 0.822 162 A HN 0.517 nan 8.150 nan 0.000 0.447 163 W N -0.245 121.003 121.300 -0.087 0.000 2.465 163 W HA 0.121 4.781 4.660 -0.000 0.000 0.268 163 W C 2.425 178.898 176.519 -0.076 0.000 1.242 163 W CA 0.818 58.135 57.345 -0.046 0.000 1.248 163 W CB -0.388 29.041 29.460 -0.052 0.000 1.118 163 W HN 0.396 nan 8.180 nan 0.000 0.587 164 G N -0.132 108.612 108.800 -0.095 0.000 2.408 164 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 164 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 164 G C 1.440 176.153 174.900 -0.310 0.000 1.150 164 G CA 1.439 46.171 45.100 -0.613 0.000 0.776 164 G HN 0.134 nan 8.290 nan 0.000 0.542 165 V N 0.795 120.592 119.914 -0.196 0.000 2.283 165 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 165 V C 2.727 178.719 176.094 -0.171 0.000 1.039 165 V CA 2.104 64.301 62.300 -0.172 0.000 1.016 165 V CB -0.470 31.257 31.823 -0.160 0.000 0.650 165 V HN 0.327 nan 8.190 nan 0.000 0.449 166 K N 0.029 120.288 120.400 -0.235 0.000 2.152 166 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 166 K C 1.534 178.086 176.600 -0.079 0.000 1.048 166 K CA 1.656 57.785 56.287 -0.263 0.000 0.933 166 K CB -0.237 31.880 32.500 -0.637 0.000 0.721 166 K HN 0.435 nan 8.250 nan 0.000 0.447 167 D N 0.617 121.025 120.400 0.014 0.000 2.340 167 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 167 D C 0.620 176.937 176.300 0.028 0.000 1.039 167 D CA 0.270 54.330 54.000 0.100 0.000 0.866 167 D CB 0.103 41.044 40.800 0.236 0.000 0.913 167 D HN 0.164 nan 8.370 nan 0.000 0.523 168 S N -0.260 115.419 115.700 -0.036 0.000 2.608 168 S HA 0.136 4.606 4.470 -0.000 0.000 0.261 168 S C 0.873 175.469 174.600 -0.007 0.000 1.314 168 S CA -0.512 57.669 58.200 -0.033 0.000 0.992 168 S CB 0.740 63.903 63.200 -0.063 0.000 0.935 168 S HN 0.046 nan 8.310 nan 0.000 0.564 169 N N -0.258 118.444 118.700 0.003 0.000 2.461 169 N HA 0.168 4.908 4.740 -0.000 0.000 0.188 169 N C -0.480 175.036 175.510 0.010 0.000 1.134 169 N CA -0.105 52.952 53.050 0.013 0.000 0.878 169 N CB -0.321 38.178 38.487 0.020 0.000 0.972 169 N HN 0.430 nan 8.380 nan 0.000 0.456 170 L N 1.480 122.703 121.223 0.000 0.000 2.530 170 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 170 L C 1.635 178.502 176.870 -0.005 0.000 1.141 170 L CA -0.648 54.194 54.840 0.002 0.000 0.905 170 L CB 0.537 42.586 42.059 -0.016 0.000 1.202 170 L HN 0.195 nan 8.230 nan 0.000 0.473 171 A N 3.395 126.218 122.820 0.005 0.000 1.923 171 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 171 A C 1.077 178.656 177.584 -0.008 0.000 1.258 171 A CA 2.047 54.085 52.037 0.002 0.000 0.670 171 A CB -0.687 18.318 19.000 0.008 0.000 0.834 171 A HN 0.671 nan 8.150 nan 0.000 0.470 172 T N 0.407 114.953 114.554 -0.014 0.000 2.797 172 T HA 0.472 4.822 4.350 -0.000 0.000 0.279 172 T C -0.269 174.402 174.700 -0.048 0.000 0.991 172 T CA -0.333 61.751 62.100 -0.027 0.000 0.979 172 T CB 1.452 70.308 68.868 -0.020 0.000 0.943 172 T HN 0.217 nan 8.240 nan 0.000 0.444 173 T N 6.107 120.619 114.554 -0.070 0.000 2.853 173 T HA 0.235 4.585 4.350 -0.000 0.000 0.298 173 T C -1.983 172.645 174.700 -0.120 0.000 0.978 173 T CA -0.713 61.325 62.100 -0.103 0.000 1.152 173 T CB 0.149 68.938 68.868 -0.131 0.000 0.914 173 T HN 0.337 nan 8.240 nan 0.000 0.539 174 P HA 0.207 nan 4.420 nan 0.000 0.270 174 P C -0.277 176.899 177.300 -0.206 0.000 1.223 174 P CA -0.567 62.447 63.100 -0.144 0.000 0.785 174 P CB 0.504 32.120 31.700 -0.139 0.000 0.923 175 K N 1.546 121.782 120.400 -0.274 0.000 2.379 175 K HA 0.253 4.573 4.320 -0.000 0.000 0.284 175 K C -0.134 176.247 176.600 -0.364 0.000 1.044 175 K CA 0.300 56.307 56.287 -0.467 0.000 0.974 175 K CB -0.513 31.456 32.500 -0.886 0.000 0.962 175 K HN 0.333 nan 8.250 nan 0.000 0.474 176 I N 4.209 124.606 120.570 -0.288 0.000 2.325 176 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 176 I C 0.222 176.318 176.117 -0.034 0.000 1.019 176 I CA -0.292 60.929 61.300 -0.131 0.000 1.302 176 I CB 0.901 38.854 38.000 -0.077 0.000 1.401 176 I HN 0.443 nan 8.210 nan 0.000 0.485 177 M N 7.484 127.094 119.600 0.017 0.000 2.528 177 M HA 0.602 5.082 4.480 -0.000 0.000 0.321 177 M C -1.567 174.821 176.300 0.146 0.000 1.153 177 M CA -0.546 54.826 55.300 0.120 0.000 0.951 177 M CB 2.086 34.709 32.600 0.038 0.000 1.705 177 M HN 0.442 nan 8.290 nan 0.000 0.451 178 I N 3.276 123.971 120.570 0.207 0.000 2.406 178 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 178 I C -0.882 175.417 176.117 0.303 0.000 0.999 178 I CA -0.601 60.800 61.300 0.168 0.000 1.124 178 I CB 1.582 39.630 38.000 0.082 0.000 1.289 178 I HN 0.709 nan 8.210 nan 0.000 0.441 179 H N 7.605 126.717 119.070 0.070 0.000 2.539 179 H HA 0.596 5.152 4.556 -0.000 0.000 0.332 179 H C -1.634 173.642 175.328 -0.087 0.000 1.031 179 H CA -0.733 55.345 56.048 0.049 0.000 1.206 179 H CB 1.357 31.159 29.762 0.066 0.000 1.446 179 H HN 0.469 nan 8.280 nan 0.000 0.496 180 L N 4.341 125.538 121.223 -0.043 0.000 2.333 180 L HA 0.238 4.578 4.340 -0.000 0.000 0.269 180 L C 0.178 176.935 176.870 -0.190 0.000 1.010 180 L CA -1.147 53.513 54.840 -0.299 0.000 0.818 180 L CB 1.983 43.856 42.059 -0.310 0.000 1.306 180 L HN 0.760 nan 8.230 nan 0.000 0.430 181 D N -0.571 119.680 120.400 -0.249 0.000 2.478 181 D HA 0.047 4.687 4.640 -0.000 0.000 0.269 181 D C -0.450 175.781 176.300 -0.116 0.000 1.232 181 D CA -0.342 53.589 54.000 -0.116 0.000 1.059 181 D CB 0.468 41.186 40.800 -0.137 0.000 1.104 181 D HN 0.456 nan 8.370 nan 0.000 0.566 182 D N -1.087 119.269 120.400 -0.073 0.000 2.803 182 D HA -0.097 4.543 4.640 -0.000 0.000 0.233 182 D C 1.289 177.336 176.300 -0.422 0.000 1.182 182 D CA 0.963 54.765 54.000 -0.330 0.000 0.726 182 D CB -1.426 39.049 40.800 -0.542 0.000 0.987 182 D HN 0.674 nan 8.370 nan 0.000 0.412 183 G N 0.249 109.018 108.800 -0.051 0.000 2.498 183 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 183 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 183 G C 1.413 176.354 174.900 0.069 0.000 1.119 183 G CA 0.579 45.705 45.100 0.044 0.000 0.766 183 G HN 0.630 nan 8.290 nan 0.000 0.552 184 W N 0.214 121.657 121.300 0.237 0.000 2.800 184 W HA 0.306 4.966 4.660 -0.000 0.000 0.249 184 W C 0.436 177.065 176.519 0.183 0.000 1.294 184 W CA 0.235 57.709 57.345 0.215 0.000 1.402 184 W CB -0.633 29.008 29.460 0.300 0.000 1.126 184 W HN 0.211 nan 8.180 nan 0.000 0.652 185 S N 2.268 117.657 115.700 -0.518 0.000 2.464 185 S HA 0.054 4.524 4.470 -0.000 0.000 0.313 185 S C 0.901 175.473 174.600 -0.047 0.000 1.078 185 S CA -0.754 57.212 58.200 -0.390 0.000 1.096 185 S CB -0.553 62.081 63.200 -0.945 0.000 1.032 185 S HN 0.335 nan 8.310 nan 0.000 0.498 186 W N 5.255 126.539 121.300 -0.026 0.000 2.342 186 W HA -0.185 4.475 4.660 -0.000 0.000 0.297 186 W C 0.427 176.963 176.519 0.028 0.000 1.213 186 W CA 1.440 58.792 57.345 0.013 0.000 1.251 186 W CB -0.109 29.380 29.460 0.047 0.000 1.136 186 W HN 0.660 nan 8.180 nan 0.000 0.526 187 D N 0.338 120.616 120.400 -0.203 0.000 2.117 187 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 187 D C 2.232 178.371 176.300 -0.269 0.000 0.987 187 D CA 1.483 55.291 54.000 -0.320 0.000 0.829 187 D CB -0.708 40.023 40.800 -0.116 0.000 0.961 187 D HN 0.246 nan 8.370 nan 0.000 0.460 188 Q N 0.213 119.889 119.800 -0.207 0.000 2.079 188 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 188 Q C 2.220 178.151 176.000 -0.115 0.000 0.974 188 Q CA 0.896 56.606 55.803 -0.155 0.000 0.840 188 Q CB -0.197 28.412 28.738 -0.215 0.000 0.898 188 Q HN 0.396 nan 8.270 nan 0.000 0.430 189 Q N 0.601 120.315 119.800 -0.143 0.000 2.030 189 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 189 Q C 1.859 177.845 176.000 -0.023 0.000 0.986 189 Q CA 1.471 57.252 55.803 -0.037 0.000 0.843 189 Q CB -0.665 28.126 28.738 0.089 0.000 0.904 189 Q HN 0.346 nan 8.270 nan 0.000 0.420 190 N N 0.084 118.554 118.700 -0.384 0.000 2.120 190 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 190 N C 1.621 177.043 175.510 -0.147 0.000 1.024 190 N CA 1.108 53.901 53.050 -0.427 0.000 0.852 190 N CB -0.367 37.296 38.487 -1.373 0.000 1.003 190 N HN 0.277 nan 8.380 nan 0.000 0.424 191 Y N -0.257 119.890 120.300 -0.255 0.000 2.181 191 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 191 Y C 2.092 177.872 175.900 -0.200 0.000 1.146 191 Y CA 1.789 59.769 58.100 -0.200 0.000 1.164 191 Y CB -0.676 37.675 38.460 -0.181 0.000 0.982 191 Y HN 0.152 nan 8.280 nan 0.000 0.515 192 F N -0.350 119.497 119.950 -0.171 0.000 2.046 192 F HA -0.308 4.219 4.527 -0.000 0.000 0.297 192 F C 1.829 177.390 175.800 -0.398 0.000 1.123 192 F CA 1.992 59.825 58.000 -0.280 0.000 1.199 192 F CB -1.016 37.743 39.000 -0.402 0.000 0.972 192 F HN 0.072 nan 8.300 nan 0.000 0.474 193 Y N 0.576 120.842 120.300 -0.056 0.000 2.181 193 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 193 Y C 2.663 178.460 175.900 -0.171 0.000 1.146 193 Y CA 1.749 59.738 58.100 -0.185 0.000 1.164 193 Y CB -1.158 37.076 38.460 -0.377 0.000 0.982 193 Y HN 0.239 nan 8.280 nan 0.000 0.515 194 E N -0.263 119.961 120.200 0.041 0.000 2.051 194 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 194 E C 1.874 178.328 176.600 -0.244 0.000 0.991 194 E CA 1.984 58.385 56.400 0.003 0.000 0.799 194 E CB -0.035 29.637 29.700 -0.048 0.000 0.748 194 E HN 0.426 nan 8.360 nan 0.000 0.449 195 T N 0.573 114.786 114.554 -0.568 0.000 2.708 195 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 195 T C 1.873 176.264 174.700 -0.516 0.000 1.037 195 T CA 1.209 62.865 62.100 -0.740 0.000 1.146 195 T CB -0.355 67.653 68.868 -1.434 0.000 0.865 195 T HN 0.103 nan 8.240 nan 0.000 0.435 196 V N 1.288 120.893 119.914 -0.516 0.000 2.358 196 V HA -0.053 4.067 4.120 -0.000 0.000 0.246 196 V C 2.241 178.253 176.094 -0.136 0.000 1.047 196 V CA 1.524 63.643 62.300 -0.300 0.000 1.035 196 V CB -0.519 31.002 31.823 -0.503 0.000 0.658 196 V HN 0.483 nan 8.190 nan 0.000 0.452 197 L N 0.257 121.436 121.223 -0.074 0.000 2.201 197 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 197 L C 2.712 179.587 176.870 0.009 0.000 1.105 197 L CA 1.258 56.123 54.840 0.042 0.000 0.775 197 L CB -0.788 41.369 42.059 0.163 0.000 0.913 197 L HN 0.424 nan 8.230 nan 0.000 0.440 198 A N 0.115 122.905 122.820 -0.049 0.000 2.070 198 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 198 A C 2.393 179.949 177.584 -0.046 0.000 1.159 198 A CA 1.975 53.980 52.037 -0.053 0.000 0.656 198 A CB -0.775 18.163 19.000 -0.104 0.000 0.800 198 A HN 0.524 nan 8.150 nan 0.000 0.453 199 T N -4.596 109.929 114.554 -0.049 0.000 3.043 199 T HA 0.329 4.679 4.350 -0.000 0.000 0.263 199 T C 1.628 176.311 174.700 -0.028 0.000 1.094 199 T CA 1.212 63.291 62.100 -0.035 0.000 1.127 199 T CB -0.210 68.642 68.868 -0.026 0.000 0.905 199 T HN 1.643 nan 8.240 nan 0.000 0.490 200 G N 1.160 109.949 108.800 -0.019 0.000 2.179 200 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 200 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 200 G C 0.882 175.748 174.900 -0.057 0.000 0.977 200 G CA 0.457 45.543 45.100 -0.023 0.000 0.641 200 G HN 0.506 nan 8.290 nan 0.000 0.533 201 E N -0.909 119.258 120.200 -0.056 0.000 2.208 201 E HA 0.115 4.465 4.350 -0.000 0.000 0.193 201 E C 1.157 177.703 176.600 -0.090 0.000 0.988 201 E CA 0.661 57.004 56.400 -0.094 0.000 0.828 201 E CB 0.116 29.789 29.700 -0.045 0.000 0.763 201 E HN 0.623 nan 8.360 nan 0.000 0.478 202 L N 1.174 122.402 121.223 0.009 0.000 2.313 202 L HA 0.329 4.669 4.340 -0.000 0.000 0.283 202 L C -0.883 176.083 176.870 0.159 0.000 1.013 202 L CA -0.368 54.542 54.840 0.117 0.000 0.816 202 L CB 1.070 43.198 42.059 0.115 0.000 1.236 202 L HN -0.167 nan 8.230 nan 0.000 0.419 203 L N 3.773 125.142 121.223 0.243 0.000 2.325 203 L HA 0.357 4.697 4.340 -0.000 0.000 0.279 203 L C 1.487 178.529 176.870 0.287 0.000 1.054 203 L CA -0.316 54.663 54.840 0.232 0.000 0.804 203 L CB 1.780 43.985 42.059 0.244 0.000 1.200 203 L HN 0.847 nan 8.230 nan 0.000 0.436 204 S N 0.595 116.420 115.700 0.209 0.000 2.400 204 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 204 S C 1.709 176.295 174.600 -0.023 0.000 1.025 204 S CA 2.050 60.321 58.200 0.119 0.000 0.993 204 S CB -0.116 63.127 63.200 0.072 0.000 0.808 204 S HN 0.901 nan 8.310 nan 0.000 0.478 205 T N -1.277 113.313 114.554 0.059 0.000 3.118 205 T HA 0.056 4.406 4.350 -0.000 0.000 0.260 205 T C 1.040 175.766 174.700 0.043 0.000 1.139 205 T CA 0.731 62.842 62.100 0.020 0.000 1.085 205 T CB -0.262 68.650 68.868 0.074 0.000 0.934 205 T HN 0.254 nan 8.240 nan 0.000 0.518 206 D N 1.093 121.602 120.400 0.182 0.000 2.277 206 D HA 0.152 4.792 4.640 -0.000 0.000 0.208 206 D C 0.398 176.799 176.300 0.169 0.000 0.962 206 D CA 0.617 54.731 54.000 0.191 0.000 0.865 206 D CB 0.033 41.061 40.800 0.380 0.000 0.939 206 D HN 0.657 nan 8.370 nan 0.000 0.510 207 F N -1.209 118.697 119.950 -0.073 0.000 2.629 207 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 207 F C 0.306 176.000 175.800 -0.177 0.000 1.081 207 F CA -1.144 56.782 58.000 -0.125 0.000 0.954 207 F CB 1.093 40.053 39.000 -0.068 0.000 1.337 207 F HN -0.411 nan 8.300 nan 0.000 0.474 208 D N -0.453 119.812 120.400 -0.227 0.000 2.716 208 D HA 0.049 4.689 4.640 -0.000 0.000 0.273 208 D C -0.320 175.875 176.300 -0.175 0.000 1.024 208 D CA 1.191 54.987 54.000 -0.339 0.000 0.944 208 D CB 0.342 40.892 40.800 -0.417 0.000 1.186 208 D HN 0.257 nan 8.370 nan 0.000 0.485 209 Y N -0.245 119.956 120.300 -0.165 0.000 2.549 209 Y HA 0.453 5.003 4.550 -0.000 0.000 0.339 209 Y C -0.258 175.612 175.900 -0.050 0.000 1.053 209 Y CA -1.663 56.354 58.100 -0.139 0.000 1.105 209 Y CB 0.706 39.126 38.460 -0.066 0.000 1.258 209 Y HN -0.284 nan 8.280 nan 0.000 0.478 210 F N 0.367 120.459 119.950 0.238 0.000 2.436 210 F HA 0.692 5.219 4.527 -0.000 0.000 0.340 210 F C 0.577 176.455 175.800 0.130 0.000 1.113 210 F CA -1.256 56.852 58.000 0.180 0.000 1.022 210 F CB 1.799 40.852 39.000 0.088 0.000 1.128 210 F HN 0.463 nan 8.300 nan 0.000 0.466 211 G N 1.763 110.787 108.800 0.374 0.000 2.566 211 G HA2 0.652 4.612 3.960 -0.000 0.000 0.311 211 G HA3 0.652 4.612 3.960 -0.000 0.000 0.311 211 G C -1.682 173.391 174.900 0.288 0.000 1.322 211 G CA -0.905 44.315 45.100 0.200 0.000 0.969 211 G HN 0.747 nan 8.290 nan 0.000 0.490 212 V N -0.945 119.094 119.914 0.209 0.000 2.925 212 V HA 0.858 4.978 4.120 -0.000 0.000 0.311 212 V C -0.140 176.090 176.094 0.228 0.000 1.104 212 V CA -0.964 61.492 62.300 0.260 0.000 0.954 212 V CB 1.623 33.549 31.823 0.171 0.000 1.022 212 V HN 0.672 nan 8.190 nan 0.000 0.427 213 S N 2.508 118.379 115.700 0.285 0.000 2.585 213 S HA 0.714 5.184 4.470 -0.000 0.000 0.277 213 S C -1.105 173.610 174.600 0.192 0.000 1.241 213 S CA -0.245 58.076 58.200 0.202 0.000 1.041 213 S CB 0.913 64.279 63.200 0.277 0.000 0.987 213 S HN 1.094 nan 8.310 nan 0.000 0.512 214 Y N 2.702 122.911 120.300 -0.153 0.000 2.317 214 Y HA 0.487 5.037 4.550 -0.000 0.000 0.325 214 Y C -2.086 173.656 175.900 -0.265 0.000 1.066 214 Y CA -0.880 57.204 58.100 -0.027 0.000 1.203 214 Y CB 0.349 38.853 38.460 0.073 0.000 1.127 214 Y HN 0.634 nan 8.280 nan 0.000 0.451 215 Y N 6.977 127.015 120.300 -0.435 0.000 2.468 215 Y HA 0.494 5.044 4.550 -0.000 0.000 0.342 215 Y C -1.813 173.474 175.900 -1.021 0.000 1.021 215 Y CA -2.191 55.471 58.100 -0.730 0.000 1.079 215 Y CB 1.912 40.062 38.460 -0.517 0.000 1.226 215 Y HN 0.404 nan 8.280 nan 0.000 0.460 216 P HA 0.029 nan 4.420 nan 0.000 0.259 216 P C 0.027 176.607 177.300 -1.200 0.000 1.233 216 P CA 0.592 63.117 63.100 -0.959 0.000 0.827 216 P CB 0.326 31.630 31.700 -0.659 0.000 1.154 217 F N -3.499 115.852 119.950 -0.998 0.000 2.684 217 F HA 0.454 4.981 4.527 -0.000 0.000 0.298 217 F C 0.392 175.713 175.800 -0.798 0.000 1.120 217 F CA -1.569 55.785 58.000 -1.077 0.000 1.332 217 F CB -1.142 37.275 39.000 -0.970 0.000 0.986 217 F HN -0.290 nan 8.300 nan 0.000 0.524 218 Y N 0.474 120.576 120.300 -0.329 0.000 2.588 218 Y HA 0.488 5.037 4.550 -0.000 0.000 0.247 218 Y C 0.501 175.866 175.900 -0.893 0.000 1.157 218 Y CA -1.078 56.681 58.100 -0.569 0.000 1.215 218 Y CB 0.427 38.712 38.460 -0.290 0.000 1.245 218 Y HN 0.186 nan 8.280 nan 0.000 0.534 219 S N -0.692 114.684 115.700 -0.540 0.000 2.744 219 S HA 0.427 4.897 4.470 -0.000 0.000 0.310 219 S C 0.248 174.638 174.600 -0.350 0.000 0.896 219 S CA -0.137 57.818 58.200 -0.410 0.000 0.807 219 S CB -0.171 62.835 63.200 -0.323 0.000 1.007 219 S HN 0.219 nan 8.310 nan 0.000 0.483 220 A N 3.217 125.929 122.820 -0.178 0.000 2.216 220 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 220 A C 1.865 179.302 177.584 -0.244 0.000 1.160 220 A CA 1.718 53.672 52.037 -0.139 0.000 0.725 220 A CB -0.605 18.389 19.000 -0.010 0.000 0.784 220 A HN 0.972 nan 8.150 nan 0.000 0.472 221 S N -0.286 115.146 115.700 -0.446 0.000 2.522 221 S HA 0.186 4.656 4.470 -0.000 0.000 0.227 221 S C 1.403 175.431 174.600 -0.953 0.000 0.986 221 S CA 0.466 58.295 58.200 -0.619 0.000 0.929 221 S CB -0.098 62.657 63.200 -0.741 0.000 0.769 221 S HN 0.705 nan 8.310 nan 0.000 0.529 222 A N 3.097 125.281 122.820 -1.060 0.000 2.958 222 A HA 0.293 4.613 4.320 -0.000 0.000 0.247 222 A C 0.955 178.481 177.584 -0.097 0.000 1.679 222 A CA -0.354 51.162 52.037 -0.868 0.000 1.345 222 A CB -1.124 17.391 19.000 -0.808 0.000 1.013 222 A HN 0.414 nan 8.150 nan 0.000 0.641 223 T N -2.449 112.100 114.554 -0.009 0.000 2.899 223 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 223 T C 1.180 176.023 174.700 0.239 0.000 1.033 223 T CA -0.627 61.557 62.100 0.139 0.000 1.084 223 T CB 0.684 69.604 68.868 0.085 0.000 0.979 223 T HN 0.235 nan 8.240 nan 0.000 0.532 224 L N 1.340 122.691 121.223 0.215 0.000 2.191 224 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 224 L C 3.033 179.932 176.870 0.048 0.000 1.103 224 L CA 1.309 56.210 54.840 0.103 0.000 0.769 224 L CB -0.886 41.221 42.059 0.079 0.000 0.908 224 L HN 0.964 nan 8.230 nan 0.000 0.438 225 A N -0.960 121.906 122.820 0.077 0.000 1.898 225 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 225 A C 2.517 180.152 177.584 0.085 0.000 1.181 225 A CA 1.914 53.987 52.037 0.060 0.000 0.620 225 A CB -0.453 18.584 19.000 0.062 0.000 0.819 225 A HN 0.313 nan 8.150 nan 0.000 0.442 226 S N -0.753 115.035 115.700 0.147 0.000 2.387 226 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 226 S C 1.848 176.579 174.600 0.219 0.000 1.026 226 S CA 1.208 59.542 58.200 0.224 0.000 0.972 226 S CB -0.327 63.088 63.200 0.358 0.000 0.814 226 S HN 0.493 nan 8.310 nan 0.000 0.477 227 L N 2.232 123.562 121.223 0.179 0.000 2.017 227 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 227 L C 2.132 178.999 176.870 -0.006 0.000 1.073 227 L CA 1.904 56.782 54.840 0.063 0.000 0.745 227 L CB -0.580 41.336 42.059 -0.238 0.000 0.894 227 L HN 0.124 nan 8.230 nan 0.000 0.432 228 K N -1.372 119.011 120.400 -0.028 0.000 2.044 228 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 228 K C 1.921 178.494 176.600 -0.045 0.000 1.049 228 K CA 2.166 58.426 56.287 -0.045 0.000 0.927 228 K CB -0.281 32.196 32.500 -0.038 0.000 0.713 228 K HN 0.412 nan 8.250 nan 0.000 0.443 229 T N -0.186 114.354 114.554 -0.023 0.000 2.777 229 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 229 T C 1.914 176.534 174.700 -0.132 0.000 1.040 229 T CA 1.558 63.613 62.100 -0.075 0.000 1.141 229 T CB -0.262 68.589 68.868 -0.028 0.000 0.868 229 T HN 0.299 nan 8.240 nan 0.000 0.444 230 S N 0.558 116.264 115.700 0.010 0.000 2.355 230 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 230 S C 2.030 176.644 174.600 0.023 0.000 1.031 230 S CA 0.825 59.089 58.200 0.106 0.000 0.993 230 S CB -0.444 62.891 63.200 0.224 0.000 0.859 230 S HN 0.414 nan 8.310 nan 0.000 0.453 231 L N 1.013 122.234 121.223 -0.002 0.000 2.093 231 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 231 L C 2.949 179.785 176.870 -0.058 0.000 1.085 231 L CA 1.151 55.983 54.840 -0.012 0.000 0.755 231 L CB -0.718 41.329 42.059 -0.020 0.000 0.904 231 L HN 0.415 nan 8.230 nan 0.000 0.435 232 A N 0.422 123.176 122.820 -0.111 0.000 1.877 232 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 232 A C 2.026 179.478 177.584 -0.221 0.000 1.186 232 A CA 1.910 53.863 52.037 -0.141 0.000 0.620 232 A CB -0.526 18.384 19.000 -0.150 0.000 0.822 232 A HN 0.435 nan 8.150 nan 0.000 0.443 233 N N -0.014 118.432 118.700 -0.424 0.000 2.244 233 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 233 N C 1.636 176.910 175.510 -0.393 0.000 1.016 233 N CA 0.921 53.534 53.050 -0.728 0.000 0.866 233 N CB -0.464 36.894 38.487 -1.881 0.000 0.980 233 N HN 0.492 nan 8.380 nan 0.000 0.430 234 L N 0.847 122.007 121.223 -0.106 0.000 2.017 234 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 234 L C 2.645 179.662 176.870 0.244 0.000 1.073 234 L CA 1.234 56.158 54.840 0.140 0.000 0.745 234 L CB -0.308 41.686 42.059 -0.108 0.000 0.894 234 L HN 0.179 nan 8.230 nan 0.000 0.432 235 Q N -0.051 119.838 119.800 0.148 0.000 2.079 235 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 235 Q C 2.376 178.431 176.000 0.090 0.000 0.974 235 Q CA 2.246 58.149 55.803 0.165 0.000 0.840 235 Q CB -0.104 28.680 28.738 0.077 0.000 0.898 235 Q HN 0.604 nan 8.270 nan 0.000 0.430 236 S N -1.169 114.529 115.700 -0.005 0.000 2.402 236 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 236 S C 1.960 176.523 174.600 -0.061 0.000 1.021 236 S CA 1.536 59.707 58.200 -0.048 0.000 0.974 236 S CB -0.431 62.706 63.200 -0.106 0.000 0.800 236 S HN 0.310 nan 8.310 nan 0.000 0.484 237 T N 0.414 114.915 114.554 -0.088 0.000 2.894 237 T HA 0.154 4.504 4.350 -0.000 0.000 0.258 237 T C 0.902 175.386 174.700 -0.361 0.000 1.043 237 T CA 1.015 62.965 62.100 -0.250 0.000 1.141 237 T CB -0.322 68.348 68.868 -0.329 0.000 0.873 237 T HN 0.588 nan 8.240 nan 0.000 0.449 238 Y N 0.695 121.115 120.300 0.201 0.000 2.444 238 Y HA 0.309 4.859 4.550 -0.000 0.000 0.249 238 Y C 0.642 176.605 175.900 0.104 0.000 1.134 238 Y CA -0.908 57.318 58.100 0.210 0.000 1.261 238 Y CB 0.111 38.834 38.460 0.439 0.000 1.143 238 Y HN 0.106 nan 8.280 nan 0.000 0.523 239 D N 1.346 121.858 120.400 0.187 0.000 2.705 239 D HA -0.212 4.428 4.640 -0.000 0.000 0.240 239 D C -0.769 175.556 176.300 0.041 0.000 1.137 239 D CA 0.749 54.801 54.000 0.086 0.000 0.677 239 D CB -0.879 39.940 40.800 0.031 0.000 1.049 239 D HN 0.396 nan 8.370 nan 0.000 0.427 240 K N 0.208 120.662 120.400 0.090 0.000 2.469 240 K HA 0.580 4.900 4.320 -0.000 0.000 0.254 240 K C -2.667 173.973 176.600 0.067 0.000 0.939 240 K CA -2.068 54.180 56.287 -0.066 0.000 0.812 240 K CB 2.196 34.385 32.500 -0.519 0.000 1.301 240 K HN -0.120 nan 8.250 nan 0.000 0.433 241 P HA 0.030 nan 4.420 nan 0.000 0.272 241 P C -0.943 176.383 177.300 0.044 0.000 1.230 241 P CA -0.585 62.507 63.100 -0.014 0.000 0.788 241 P CB 0.592 32.197 31.700 -0.159 0.000 0.949 242 V N -0.813 119.121 119.914 0.033 0.000 2.864 242 V HA 0.811 4.931 4.120 -0.000 0.000 0.314 242 V C -0.709 175.390 176.094 0.008 0.000 1.073 242 V CA -0.896 61.465 62.300 0.103 0.000 0.956 242 V CB 2.128 34.025 31.823 0.123 0.000 1.023 242 V HN 0.205 nan 8.190 nan 0.000 0.435 243 V N 2.705 122.649 119.914 0.050 0.000 2.733 243 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 243 V C -0.373 175.780 176.094 0.099 0.000 1.084 243 V CA -0.585 61.751 62.300 0.059 0.000 0.905 243 V CB 2.102 33.927 31.823 0.003 0.000 1.010 243 V HN 0.798 nan 8.190 nan 0.000 0.424 244 V N 5.282 125.276 119.914 0.133 0.000 2.353 244 V HA 0.121 4.241 4.120 -0.000 0.000 0.264 244 V C 1.026 177.240 176.094 0.200 0.000 1.049 244 V CA 0.316 62.699 62.300 0.138 0.000 0.896 244 V CB 1.384 33.280 31.823 0.122 0.000 1.025 244 V HN 0.865 nan 8.190 nan 0.000 0.475 245 V N 1.448 121.423 119.914 0.101 0.000 3.649 245 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 245 V C 0.543 176.705 176.094 0.112 0.000 1.281 245 V CA 0.608 62.953 62.300 0.075 0.000 1.143 245 V CB -0.432 31.315 31.823 -0.126 0.000 0.892 245 V HN 0.822 nan 8.190 nan 0.000 0.441 246 E N -0.451 119.798 120.200 0.082 0.000 2.321 246 E HA 0.635 4.985 4.350 -0.000 0.000 0.281 246 E C -1.089 175.364 176.600 -0.244 0.000 0.910 246 E CA -0.184 56.233 56.400 0.028 0.000 0.770 246 E CB 2.432 32.124 29.700 -0.013 0.000 1.225 246 E HN 0.289 nan 8.360 nan 0.000 0.417 247 T N 1.943 116.353 114.554 -0.241 0.000 2.827 247 T HA 0.444 4.794 4.350 -0.000 0.000 0.328 247 T C -1.882 172.642 174.700 -0.294 0.000 1.598 247 T CA -0.535 61.343 62.100 -0.370 0.000 1.043 247 T CB 1.358 70.288 68.868 0.104 0.000 1.447 247 T HN 0.543 nan 8.240 nan 0.000 0.491 248 N N 0.575 119.218 118.700 -0.094 0.000 2.610 248 N HA 0.604 5.344 4.740 -0.000 0.000 0.264 248 N C -2.179 173.469 175.510 0.230 0.000 1.348 248 N CA -0.930 52.141 53.050 0.034 0.000 0.819 248 N CB 2.130 40.886 38.487 0.448 0.000 1.521 248 N HN 0.514 nan 8.380 nan 0.000 0.497 249 W N 2.974 124.466 121.300 0.319 0.000 3.615 249 W HA 0.310 4.970 4.660 -0.000 0.000 0.319 249 W C -3.195 173.518 176.519 0.322 0.000 1.172 249 W CA -1.142 56.297 57.345 0.156 0.000 1.240 249 W CB 1.795 31.285 29.460 0.048 0.000 1.313 249 W HN 0.335 nan 8.180 nan 0.000 0.487 250 P HA 0.050 nan 4.420 nan 0.000 0.275 250 P C 0.481 177.834 177.300 0.089 0.000 1.227 250 P CA 0.203 63.216 63.100 -0.145 0.000 0.781 250 P CB 1.823 33.231 31.700 -0.487 0.000 0.906 251 V N -0.172 119.831 119.914 0.148 0.000 3.506 251 V HA 0.217 4.337 4.120 -0.000 0.000 0.263 251 V C 0.736 176.905 176.094 0.126 0.000 1.203 251 V CA 0.511 62.917 62.300 0.177 0.000 1.133 251 V CB -0.332 31.567 31.823 0.127 0.000 0.802 251 V HN 0.617 nan 8.190 nan 0.000 0.459 252 S N -1.016 114.697 115.700 0.023 0.000 2.626 252 S HA 0.533 5.003 4.470 -0.000 0.000 0.275 252 S C -1.223 173.238 174.600 -0.231 0.000 1.175 252 S CA -0.231 57.952 58.200 -0.029 0.000 0.982 252 S CB 1.377 64.580 63.200 0.004 0.000 1.093 252 S HN 0.437 nan 8.310 nan 0.000 0.472 253 c N 8.097 126.489 118.600 -0.347 0.000 3.493 253 c HA 0.501 5.071 4.570 -0.000 0.000 0.228 253 c C -1.574 172.357 174.090 -0.265 0.000 1.227 253 c CA -1.268 54.739 56.329 -0.536 0.000 1.291 253 c CB -0.379 41.383 42.510 -1.246 0.000 1.820 253 c HN 0.802 nan 8.230 nan 0.000 0.547 254 P HA -0.118 nan 4.420 nan 0.000 0.216 254 P C -0.005 177.273 177.300 -0.038 0.000 1.154 254 P CA 1.609 64.682 63.100 -0.045 0.000 0.865 254 P CB 0.108 31.776 31.700 -0.053 0.000 0.789 255 N N -1.858 116.795 118.700 -0.078 0.000 2.747 255 N HA 0.163 4.903 4.740 -0.000 0.000 0.262 255 N C -2.995 172.475 175.510 -0.066 0.000 1.261 255 N CA -1.748 51.272 53.050 -0.050 0.000 0.809 255 N CB 0.661 39.121 38.487 -0.044 0.000 1.450 255 N HN -0.181 nan 8.380 nan 0.000 0.560 256 P HA 0.215 nan 4.420 nan 0.000 0.276 256 P C 0.325 177.632 177.300 0.012 0.000 1.230 256 P CA -0.322 62.793 63.100 0.025 0.000 0.776 256 P CB 1.607 33.450 31.700 0.238 0.000 0.888 257 A N 3.177 125.981 122.820 -0.026 0.000 2.015 257 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 257 A C 0.410 177.816 177.584 -0.298 0.000 1.163 257 A CA 1.168 53.105 52.037 -0.166 0.000 0.646 257 A CB -0.789 18.099 19.000 -0.186 0.000 0.806 257 A HN 0.612 nan 8.150 nan 0.000 0.448 258 Y N -1.794 118.517 120.300 0.018 0.000 2.524 258 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 258 Y C 0.517 176.472 175.900 0.092 0.000 1.012 258 Y CA -0.963 57.151 58.100 0.024 0.000 1.068 258 Y CB 1.439 39.885 38.460 -0.024 0.000 1.249 258 Y HN 0.161 nan 8.280 nan 0.000 0.468 259 A N 2.315 125.286 122.820 0.252 0.000 2.425 259 A HA 0.418 4.738 4.320 -0.000 0.000 0.249 259 A C -0.841 176.913 177.584 0.283 0.000 1.084 259 A CA -0.189 52.005 52.037 0.261 0.000 0.781 259 A CB -0.188 18.912 19.000 0.166 0.000 1.019 259 A HN 0.531 nan 8.150 nan 0.000 0.490 260 F N 1.813 121.820 119.950 0.096 0.000 2.406 260 F HA 0.385 4.912 4.527 -0.000 0.000 0.327 260 F C -1.607 174.232 175.800 0.065 0.000 1.153 260 F CA -1.668 56.382 58.000 0.083 0.000 1.218 260 F CB 0.112 39.207 39.000 0.158 0.000 1.215 260 F HN 0.356 nan 8.300 nan 0.000 0.570 261 P HA 0.007 nan 4.420 nan 0.000 0.267 261 P C 0.444 177.842 177.300 0.163 0.000 1.200 261 P CA 0.315 63.470 63.100 0.093 0.000 0.772 261 P CB 0.506 32.243 31.700 0.062 0.000 0.855 262 S N 1.294 117.059 115.700 0.109 0.000 2.359 262 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 262 S C 1.095 175.763 174.600 0.114 0.000 1.035 262 S CA 1.774 60.037 58.200 0.104 0.000 1.018 262 S CB -1.179 62.063 63.200 0.071 0.000 0.876 262 S HN 0.599 nan 8.310 nan 0.000 0.448 263 D N 1.009 121.479 120.400 0.118 0.000 2.338 263 D HA 0.116 4.756 4.640 -0.000 0.000 0.239 263 D C 1.020 177.413 176.300 0.155 0.000 1.095 263 D CA 0.183 54.251 54.000 0.114 0.000 0.888 263 D CB -0.353 40.505 40.800 0.096 0.000 0.899 263 D HN 0.503 nan 8.370 nan 0.000 0.525 264 L N -0.349 121.006 121.223 0.220 0.000 3.174 264 L HA 0.109 4.449 4.340 -0.000 0.000 0.283 264 L C 1.604 178.676 176.870 0.336 0.000 1.187 264 L CA 0.236 55.264 54.840 0.314 0.000 1.018 264 L CB 0.272 42.638 42.059 0.512 0.000 1.433 264 L HN -0.016 nan 8.230 nan 0.000 0.593 265 S N -0.723 115.120 115.700 0.238 0.000 2.547 265 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 265 S C 1.872 176.497 174.600 0.042 0.000 0.980 265 S CA 0.894 59.187 58.200 0.155 0.000 0.941 265 S CB -0.254 63.022 63.200 0.126 0.000 0.763 265 S HN 0.481 nan 8.310 nan 0.000 0.532 266 S N 0.898 116.625 115.700 0.045 0.000 2.503 266 S HA 0.297 4.767 4.470 -0.000 0.000 0.217 266 S C 0.527 175.105 174.600 -0.038 0.000 0.999 266 S CA -0.608 57.585 58.200 -0.011 0.000 0.914 266 S CB -0.672 62.527 63.200 -0.002 0.000 0.782 266 S HN 0.536 nan 8.310 nan 0.000 0.520 267 I N 4.618 125.187 120.570 -0.001 0.000 2.517 267 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 267 I C -1.961 174.152 176.117 -0.006 0.000 1.106 267 I CA -2.067 59.218 61.300 -0.026 0.000 1.402 267 I CB 0.478 38.362 38.000 -0.194 0.000 1.399 267 I HN 0.170 nan 8.210 nan 0.000 0.535 268 P HA 0.113 nan 4.420 nan 0.000 0.274 268 P C -0.943 176.431 177.300 0.123 0.000 1.246 268 P CA -0.225 62.795 63.100 -0.134 0.000 0.795 268 P CB 0.552 32.218 31.700 -0.057 0.000 1.006 269 F N 0.930 120.980 119.950 0.167 0.000 2.377 269 F HA 0.381 4.908 4.527 -0.000 0.000 0.360 269 F C 1.123 176.997 175.800 0.123 0.000 1.147 269 F CA -0.005 58.089 58.000 0.157 0.000 1.170 269 F CB -0.444 38.533 39.000 -0.039 0.000 1.339 269 F HN 0.338 nan 8.300 nan 0.000 0.552 270 S N -0.222 115.687 115.700 0.349 0.000 2.643 270 S HA 0.378 4.848 4.470 -0.000 0.000 0.266 270 S C 0.134 174.812 174.600 0.131 0.000 1.130 270 S CA -0.845 57.452 58.200 0.163 0.000 0.817 270 S CB 0.971 64.226 63.200 0.092 0.000 1.107 270 S HN -0.003 nan 8.310 nan 0.000 0.471 271 V N 1.396 121.287 119.914 -0.039 0.000 2.332 271 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 271 V C 3.056 179.162 176.094 0.019 0.000 1.055 271 V CA 2.748 64.994 62.300 -0.091 0.000 1.038 271 V CB -1.652 30.009 31.823 -0.269 0.000 0.651 271 V HN 1.035 nan 8.190 nan 0.000 0.450 272 A N 0.456 123.284 122.820 0.014 0.000 1.902 272 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 272 A C 2.420 180.021 177.584 0.027 0.000 1.181 272 A CA 1.987 54.034 52.037 0.018 0.000 0.623 272 A CB -1.195 17.809 19.000 0.007 0.000 0.818 272 A HN 0.541 nan 8.150 nan 0.000 0.443 273 G N -1.165 107.681 108.800 0.077 0.000 2.408 273 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 273 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 273 G C 1.598 176.441 174.900 -0.096 0.000 1.150 273 G CA 1.019 46.145 45.100 0.043 0.000 0.776 273 G HN 0.621 nan 8.290 nan 0.000 0.542 274 Q N -0.286 119.615 119.800 0.169 0.000 2.124 274 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 274 Q C 2.623 178.710 176.000 0.146 0.000 0.977 274 Q CA 1.437 57.404 55.803 0.273 0.000 0.850 274 Q CB -0.092 28.865 28.738 0.364 0.000 0.901 274 Q HN 0.620 nan 8.270 nan 0.000 0.429 275 Q N -0.017 119.826 119.800 0.071 0.000 2.079 275 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 275 Q C 1.950 177.943 176.000 -0.012 0.000 0.974 275 Q CA 1.452 57.277 55.803 0.037 0.000 0.840 275 Q CB -0.081 28.669 28.738 0.020 0.000 0.898 275 Q HN 0.442 nan 8.270 nan 0.000 0.430 276 E N 0.375 120.543 120.200 -0.054 0.000 2.077 276 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 276 E C 1.753 178.279 176.600 -0.124 0.000 0.989 276 E CA 0.898 57.243 56.400 -0.091 0.000 0.800 276 E CB -0.115 29.520 29.700 -0.108 0.000 0.746 276 E HN 0.300 nan 8.360 nan 0.000 0.452 277 F N 1.430 121.160 119.950 -0.366 0.000 2.075 277 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 277 F C 1.921 177.665 175.800 -0.094 0.000 1.113 277 F CA 1.452 59.228 58.000 -0.374 0.000 1.218 277 F CB -0.362 38.219 39.000 -0.698 0.000 0.984 277 F HN 0.004 nan 8.300 nan 0.000 0.472 278 L N 0.190 121.343 121.223 -0.116 0.000 2.042 278 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 278 L C 2.460 179.223 176.870 -0.179 0.000 1.076 278 L CA 1.844 56.602 54.840 -0.138 0.000 0.749 278 L CB -0.816 41.293 42.059 0.083 0.000 0.893 278 L HN 0.236 nan 8.230 nan 0.000 0.432 279 E N 0.088 120.213 120.200 -0.126 0.000 2.106 279 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 279 E C 2.158 178.672 176.600 -0.144 0.000 0.984 279 E CA 0.937 57.273 56.400 -0.107 0.000 0.806 279 E CB -0.016 29.641 29.700 -0.072 0.000 0.750 279 E HN 0.478 nan 8.360 nan 0.000 0.458 280 K N 0.560 120.848 120.400 -0.187 0.000 2.097 280 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 280 K C 2.210 178.675 176.600 -0.226 0.000 1.050 280 K CA 0.612 56.794 56.287 -0.175 0.000 0.938 280 K CB -0.106 32.307 32.500 -0.146 0.000 0.718 280 K HN 0.024 nan 8.250 nan 0.000 0.442 281 L N 1.174 122.170 121.223 -0.379 0.000 2.027 281 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 281 L C 2.188 178.932 176.870 -0.210 0.000 1.074 281 L CA 1.715 56.337 54.840 -0.363 0.000 0.745 281 L CB -0.730 40.997 42.059 -0.553 0.000 0.898 281 L HN 0.089 nan 8.230 nan 0.000 0.433 282 A N -0.404 122.315 122.820 -0.168 0.000 1.978 282 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 282 A C 2.444 179.973 177.584 -0.092 0.000 1.170 282 A CA 1.749 53.725 52.037 -0.102 0.000 0.636 282 A CB -1.097 17.857 19.000 -0.077 0.000 0.810 282 A HN 0.603 nan 8.150 nan 0.000 0.448 283 A N -0.522 122.237 122.820 -0.102 0.000 1.877 283 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 283 A C 2.230 179.766 177.584 -0.080 0.000 1.186 283 A CA 1.800 53.788 52.037 -0.082 0.000 0.620 283 A CB -0.957 17.996 19.000 -0.078 0.000 0.822 283 A HN 0.392 nan 8.150 nan 0.000 0.443 284 V N -0.274 119.581 119.914 -0.098 0.000 2.295 284 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 284 V C 2.591 178.635 176.094 -0.085 0.000 1.049 284 V CA 2.053 64.296 62.300 -0.095 0.000 1.024 284 V CB -0.785 30.961 31.823 -0.128 0.000 0.648 284 V HN 0.380 nan 8.190 nan 0.000 0.447 285 V N 0.022 119.884 119.914 -0.087 0.000 2.343 285 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 285 V C 2.523 178.584 176.094 -0.055 0.000 1.051 285 V CA 2.208 64.470 62.300 -0.064 0.000 1.036 285 V CB -0.652 31.142 31.823 -0.050 0.000 0.654 285 V HN 0.622 nan 8.190 nan 0.000 0.451 286 E N 1.227 121.393 120.200 -0.057 0.000 2.077 286 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 286 E C 1.965 178.535 176.600 -0.050 0.000 0.989 286 E CA 1.645 58.013 56.400 -0.053 0.000 0.800 286 E CB -0.457 29.211 29.700 -0.053 0.000 0.746 286 E HN 0.528 nan 8.360 nan 0.000 0.452 287 A N -0.110 122.679 122.820 -0.052 0.000 2.235 287 A HA 0.073 4.393 4.320 -0.000 0.000 0.208 287 A C 0.825 178.381 177.584 -0.047 0.000 1.172 287 A CA 0.753 52.762 52.037 -0.047 0.000 0.786 287 A CB -0.386 18.585 19.000 -0.047 0.000 0.804 287 A HN 0.212 nan 8.150 nan 0.000 0.479 288 T N 1.087 115.612 114.554 -0.048 0.000 2.882 288 T HA 0.348 4.698 4.350 -0.000 0.000 0.287 288 T C 0.172 174.849 174.700 -0.038 0.000 0.992 288 T CA -0.161 61.912 62.100 -0.045 0.000 1.076 288 T CB 1.151 69.993 68.868 -0.043 0.000 0.961 288 T HN 0.194 nan 8.240 nan 0.000 0.490 289 T N 3.704 118.237 114.554 -0.035 0.000 2.784 289 T HA 0.092 4.442 4.350 -0.000 0.000 0.291 289 T C 0.284 174.972 174.700 -0.021 0.000 0.942 289 T CA 0.032 62.115 62.100 -0.028 0.000 1.161 289 T CB -0.201 68.652 68.868 -0.025 0.000 0.885 289 T HN 0.675 nan 8.240 nan 0.000 0.534 290 D N 1.678 122.060 120.400 -0.030 0.000 2.835 290 D HA -0.109 4.531 4.640 -0.000 0.000 0.230 290 D C 0.657 176.930 176.300 -0.046 0.000 1.130 290 D CA 1.155 55.133 54.000 -0.037 0.000 0.738 290 D CB -1.113 39.675 40.800 -0.020 0.000 1.090 290 D HN 0.799 nan 8.370 nan 0.000 0.433 291 G N 0.423 109.196 108.800 -0.044 0.000 2.391 291 G HA2 0.440 4.400 3.960 -0.000 0.000 0.305 291 G HA3 0.440 4.400 3.960 -0.000 0.000 0.305 291 G C 1.352 176.220 174.900 -0.054 0.000 1.072 291 G CA -0.521 44.556 45.100 -0.039 0.000 1.016 291 G HN 0.266 nan 8.290 nan 0.000 0.418 292 L N 2.149 123.338 121.223 -0.057 0.000 2.209 292 L HA 0.313 4.653 4.340 -0.000 0.000 0.207 292 L C 1.515 178.410 176.870 0.043 0.000 1.094 292 L CA 0.969 55.775 54.840 -0.056 0.000 0.790 292 L CB -0.240 41.774 42.059 -0.076 0.000 0.932 292 L HN 0.673 nan 8.230 nan 0.000 0.447 293 G N -1.137 107.731 108.800 0.113 0.000 2.321 293 G HA2 0.406 4.366 3.960 -0.000 0.000 0.296 293 G HA3 0.406 4.366 3.960 -0.000 0.000 0.296 293 G C -2.004 172.989 174.900 0.156 0.000 1.287 293 G CA -0.483 44.699 45.100 0.138 0.000 0.846 293 G HN -0.296 nan 8.290 nan 0.000 0.508 294 V N -0.026 119.957 119.914 0.116 0.000 2.808 294 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 294 V C -1.651 174.525 176.094 0.136 0.000 1.099 294 V CA -0.726 61.676 62.300 0.171 0.000 0.920 294 V CB 1.898 33.787 31.823 0.111 0.000 1.014 294 V HN 0.681 nan 8.190 nan 0.000 0.425 295 Y N 3.091 123.504 120.300 0.188 0.000 2.331 295 Y HA 0.513 5.063 4.550 -0.000 0.000 0.334 295 Y C -0.341 175.721 175.900 0.271 0.000 0.960 295 Y CA -0.768 57.469 58.100 0.227 0.000 1.130 295 Y CB 1.502 40.097 38.460 0.225 0.000 1.164 295 Y HN 0.651 nan 8.280 nan 0.000 0.458 296 Y N 2.631 123.118 120.300 0.311 0.000 2.346 296 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 296 Y C -0.646 175.494 175.900 0.399 0.000 1.178 296 Y CA -0.806 57.493 58.100 0.332 0.000 1.331 296 Y CB 0.589 39.206 38.460 0.260 0.000 1.253 296 Y HN 0.737 nan 8.280 nan 0.000 0.529 297 W N 7.233 128.512 121.300 -0.035 0.000 2.316 297 W HA 0.314 4.974 4.660 0.000 0.000 0.308 297 W C -0.456 176.241 176.519 0.297 0.000 1.106 297 W CA -0.794 56.653 57.345 0.171 0.000 1.262 297 W CB 0.263 29.857 29.460 0.224 0.000 1.233 297 W HN 0.650 nan 8.180 nan 0.000 0.447 298 E N 5.350 125.369 120.200 -0.302 0.000 2.210 298 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 298 E C -1.657 175.030 176.600 0.145 0.000 1.339 298 E CA 0.753 56.997 56.400 -0.260 0.000 0.699 298 E CB -0.861 28.458 29.700 -0.636 0.000 1.126 298 E HN 0.497 nan 8.360 nan 0.000 0.355 299 P HA -0.070 nan 4.420 nan 0.000 0.226 299 P C 0.651 178.022 177.300 0.119 0.000 1.153 299 P CA 1.354 64.617 63.100 0.272 0.000 0.777 299 P CB 0.411 32.181 31.700 0.118 0.000 0.794 300 A N -1.924 120.932 122.820 0.060 0.000 2.606 300 A HA 0.168 4.488 4.320 -0.000 0.000 0.290 300 A C 0.217 177.909 177.584 0.180 0.000 1.174 300 A CA -0.530 51.535 52.037 0.047 0.000 0.958 300 A CB -0.811 18.041 19.000 -0.247 0.000 1.194 300 A HN 0.082 nan 8.150 nan 0.000 0.526 301 W N 3.066 124.350 121.300 -0.028 0.000 1.564 301 W HA 0.259 4.919 4.660 -0.000 0.000 0.480 301 W C -0.436 176.042 176.519 -0.069 0.000 0.699 301 W CA -1.409 55.907 57.345 -0.049 0.000 1.985 301 W CB -0.591 28.819 29.460 -0.084 0.000 1.738 301 W HN 0.176 nan 8.180 nan 0.000 0.218 302 I N 3.734 124.395 120.570 0.152 0.000 2.752 302 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 302 I C 1.519 177.639 176.117 0.006 0.000 1.197 302 I CA 1.222 62.483 61.300 -0.065 0.000 1.432 302 I CB -0.613 37.065 38.000 -0.537 0.000 1.359 302 I HN 0.660 nan 8.210 nan 0.000 0.571 303 G N 5.185 113.988 108.800 0.005 0.000 2.213 303 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 303 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 303 G C 0.376 175.186 174.900 -0.151 0.000 0.992 303 G CA 0.286 45.397 45.100 0.017 0.000 0.632 303 G HN 0.665 nan 8.290 nan 0.000 0.511 304 N N 0.017 118.519 118.700 -0.331 0.000 2.628 304 N HA 0.574 5.314 4.740 -0.000 0.000 0.299 304 N C 1.481 176.755 175.510 -0.393 0.000 1.834 304 N CA 1.216 53.917 53.050 -0.582 0.000 0.871 304 N CB 0.008 37.630 38.487 -1.442 0.000 1.377 304 N HN 0.609 nan 8.380 nan 0.000 0.493 305 A N -0.461 122.226 122.820 -0.222 0.000 2.032 305 A HA -0.022 4.298 4.320 -0.000 0.000 0.221 305 A C 1.984 179.491 177.584 -0.128 0.000 1.165 305 A CA 1.873 53.834 52.037 -0.127 0.000 0.645 305 A CB -0.807 18.104 19.000 -0.148 0.000 0.807 305 A HN 0.427 nan 8.150 nan 0.000 0.453 306 G N -1.299 107.382 108.800 -0.199 0.000 2.511 306 G HA2 0.184 4.144 3.960 -0.000 0.000 0.217 306 G HA3 0.184 4.144 3.960 -0.000 0.000 0.217 306 G C 0.760 175.545 174.900 -0.192 0.000 1.133 306 G CA 0.487 45.456 45.100 -0.219 0.000 0.792 306 G HN 0.674 nan 8.290 nan 0.000 0.539 307 L N -0.768 120.353 121.223 -0.169 0.000 3.737 307 L HA -0.264 4.076 4.340 -0.000 0.000 0.418 307 L C 1.685 178.554 176.870 -0.001 0.000 1.216 307 L CA 0.351 55.179 54.840 -0.021 0.000 0.915 307 L CB -1.692 40.520 42.059 0.256 0.000 1.834 307 L HN 0.684 nan 8.230 nan 0.000 0.943 308 G N -1.270 107.436 108.800 -0.157 0.000 2.176 308 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 308 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 308 G C 0.359 175.177 174.900 -0.136 0.000 0.979 308 G CA 0.740 45.745 45.100 -0.158 0.000 0.641 308 G HN 0.972 nan 8.290 nan 0.000 0.530 309 S N -0.528 115.012 115.700 -0.266 0.000 2.738 309 S HA 0.717 5.187 4.470 -0.000 0.000 0.284 309 S C 1.566 175.936 174.600 -0.383 0.000 1.146 309 S CA 0.771 58.699 58.200 -0.454 0.000 0.997 309 S CB 1.594 64.007 63.200 -1.313 0.000 1.081 309 S HN 1.383 nan 8.310 nan 0.000 0.553 310 S N -1.272 114.190 115.700 -0.396 0.000 2.593 310 S HA 0.153 4.623 4.470 -0.000 0.000 0.217 310 S C 0.685 175.089 174.600 -0.327 0.000 0.966 310 S CA -0.457 57.585 58.200 -0.263 0.000 0.914 310 S CB -1.128 61.983 63.200 -0.148 0.000 0.776 310 S HN 0.628 nan 8.310 nan 0.000 0.523 311 c N 1.390 119.689 118.600 -0.502 0.000 2.500 311 c HA 0.776 5.346 4.570 -0.000 0.000 0.367 311 c C 2.164 176.048 174.090 -0.344 0.000 1.283 311 c CA -0.040 56.014 56.329 -0.458 0.000 2.456 311 c CB 0.728 42.875 42.510 -0.606 0.000 2.457 311 c HN 0.613 nan 8.230 nan 0.000 0.632 312 A N 0.415 123.068 122.820 -0.279 0.000 1.898 312 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 312 A C 0.559 178.028 177.584 -0.191 0.000 1.183 312 A CA 1.582 53.492 52.037 -0.213 0.000 0.622 312 A CB -0.055 18.846 19.000 -0.165 0.000 0.824 312 A HN 0.872 nan 8.150 nan 0.000 0.444 313 D N -1.457 118.851 120.400 -0.155 0.000 2.764 313 D HA 0.239 4.879 4.640 -0.000 0.000 0.227 313 D C -1.098 175.217 176.300 0.024 0.000 1.347 313 D CA -0.435 53.530 54.000 -0.059 0.000 0.953 313 D CB 0.771 41.572 40.800 0.002 0.000 1.476 313 D HN 0.034 nan 8.370 nan 0.000 0.585 314 N N 2.777 121.530 118.700 0.089 0.000 2.184 314 N HA 0.159 4.899 4.740 -0.000 0.000 0.206 314 N C 0.500 176.247 175.510 0.395 0.000 1.151 314 N CA -0.088 53.111 53.050 0.249 0.000 0.878 314 N CB 1.062 39.705 38.487 0.259 0.000 1.014 314 N HN 0.428 nan 8.380 nan 0.000 0.512 315 L N 0.364 121.767 121.223 0.301 0.000 2.474 315 L HA 0.219 4.558 4.340 -0.000 0.000 0.259 315 L C 1.426 178.486 176.870 0.317 0.000 1.232 315 L CA 0.229 55.246 54.840 0.295 0.000 0.821 315 L CB 0.469 42.650 42.059 0.203 0.000 1.108 315 L HN -0.087 nan 8.230 nan 0.000 0.495 316 M N 1.819 121.518 119.600 0.165 0.000 2.496 316 M HA 0.190 4.670 4.480 -0.000 0.000 0.330 316 M C -0.671 175.538 176.300 -0.152 0.000 1.133 316 M CA -0.085 55.306 55.300 0.151 0.000 0.964 316 M CB 0.645 33.204 32.600 -0.068 0.000 1.401 316 M HN 0.464 nan 8.290 nan 0.000 0.520 317 V N -4.036 115.665 119.914 -0.354 0.000 2.962 317 V HA 0.547 4.667 4.120 -0.000 0.000 0.313 317 V C -0.844 174.842 176.094 -0.680 0.000 1.099 317 V CA -1.048 60.921 62.300 -0.552 0.000 0.971 317 V CB 2.255 34.023 31.823 -0.091 0.000 1.028 317 V HN 0.006 nan 8.190 nan 0.000 0.430 318 D N 2.291 122.310 120.400 -0.635 0.000 2.339 318 D HA 0.132 4.772 4.640 -0.000 0.000 0.256 318 D C 0.738 177.016 176.300 -0.038 0.000 1.214 318 D CA -0.085 53.783 54.000 -0.221 0.000 0.877 318 D CB 1.129 41.878 40.800 -0.085 0.000 1.111 318 D HN 0.862 nan 8.370 nan 0.000 0.478 319 Y N 1.979 122.288 120.300 0.015 0.000 2.680 319 Y HA -0.071 4.479 4.550 -0.000 0.000 0.303 319 Y C 1.635 177.569 175.900 0.056 0.000 1.166 319 Y CA 1.204 59.323 58.100 0.032 0.000 1.344 319 Y CB -0.211 38.277 38.460 0.047 0.000 1.002 319 Y HN 0.292 nan 8.280 nan 0.000 0.537 320 T N -3.896 110.423 114.554 -0.392 0.000 3.085 320 T HA -0.023 4.327 4.350 -0.000 0.000 0.241 320 T C 1.659 176.290 174.700 -0.116 0.000 0.988 320 T CA 0.716 62.638 62.100 -0.297 0.000 1.117 320 T CB -0.744 67.876 68.868 -0.413 0.000 0.978 320 T HN 0.388 nan 8.240 nan 0.000 0.454 321 T N -0.480 114.015 114.554 -0.099 0.000 3.100 321 T HA 0.143 4.493 4.350 -0.000 0.000 0.253 321 T C 0.601 175.287 174.700 -0.023 0.000 1.118 321 T CA 0.672 62.746 62.100 -0.044 0.000 1.058 321 T CB -0.515 68.338 68.868 -0.026 0.000 0.953 321 T HN 0.392 nan 8.240 nan 0.000 0.515 322 D N 0.520 120.906 120.400 -0.023 0.000 3.046 322 D HA -0.159 4.481 4.640 -0.000 0.000 0.210 322 D C 0.030 176.353 176.300 0.038 0.000 1.124 322 D CA 1.216 55.208 54.000 -0.013 0.000 0.986 322 D CB -1.341 39.429 40.800 -0.049 0.000 1.118 322 D HN 0.785 nan 8.370 nan 0.000 0.416 323 E N 0.915 121.115 120.200 -0.001 0.000 2.259 323 E HA 0.337 4.687 4.350 -0.000 0.000 0.281 323 E C 0.565 177.121 176.600 -0.073 0.000 1.027 323 E CA -0.713 55.690 56.400 0.005 0.000 0.838 323 E CB 1.391 31.100 29.700 0.015 0.000 1.066 323 E HN 0.097 nan 8.360 nan 0.000 0.401 324 V N 2.875 122.770 119.914 -0.033 0.000 2.843 324 V HA 0.142 4.262 4.120 -0.000 0.000 0.305 324 V C -0.459 175.616 176.094 -0.031 0.000 1.065 324 V CA -0.385 61.858 62.300 -0.094 0.000 1.116 324 V CB 0.038 31.840 31.823 -0.035 0.000 0.968 324 V HN 0.516 nan 8.190 nan 0.000 0.487 325 Y N 1.476 121.802 120.300 0.044 0.000 2.298 325 Y HA 0.287 4.837 4.550 -0.000 0.000 0.329 325 Y C 1.633 177.547 175.900 0.024 0.000 1.293 325 Y CA -0.360 57.764 58.100 0.041 0.000 1.388 325 Y CB 0.589 39.080 38.460 0.051 0.000 1.309 325 Y HN 0.890 nan 8.280 nan 0.000 0.544 326 E N 0.100 120.430 120.200 0.216 0.000 2.333 326 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 326 E C 1.480 178.133 176.600 0.089 0.000 1.007 326 E CA 1.170 57.637 56.400 0.112 0.000 0.845 326 E CB 0.124 29.871 29.700 0.078 0.000 0.766 326 E HN 0.741 nan 8.360 nan 0.000 0.507 327 S N 0.374 116.145 115.700 0.117 0.000 2.447 327 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 327 S C 1.860 176.482 174.600 0.036 0.000 1.006 327 S CA 0.468 58.713 58.200 0.075 0.000 0.957 327 S CB -0.177 63.080 63.200 0.095 0.000 0.773 327 S HN 0.241 nan 8.310 nan 0.000 0.507 328 I N 2.637 123.230 120.570 0.038 0.000 2.286 328 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 328 I C 2.565 178.686 176.117 0.007 0.000 1.115 328 I CA 1.202 62.503 61.300 0.001 0.000 1.392 328 I CB -1.349 36.648 38.000 -0.005 0.000 1.065 328 I HN 0.465 nan 8.210 nan 0.000 0.418 329 E N 0.262 120.474 120.200 0.019 0.000 2.106 329 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 329 E C 2.086 178.693 176.600 0.011 0.000 0.984 329 E CA 1.610 58.019 56.400 0.014 0.000 0.806 329 E CB -0.151 29.560 29.700 0.019 0.000 0.750 329 E HN 0.434 nan 8.360 nan 0.000 0.458 330 T N 1.948 116.512 114.554 0.015 0.000 2.746 330 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 330 T C 1.876 176.582 174.700 0.010 0.000 1.039 330 T CA 0.931 63.038 62.100 0.012 0.000 1.142 330 T CB -0.233 68.647 68.868 0.019 0.000 0.866 330 T HN 0.042 nan 8.240 nan 0.000 0.444 331 L N 1.525 122.756 121.223 0.014 0.000 2.046 331 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 331 L C 2.539 179.413 176.870 0.006 0.000 1.077 331 L CA 2.022 56.875 54.840 0.020 0.000 0.747 331 L CB -1.196 40.876 42.059 0.021 0.000 0.896 331 L HN 0.282 nan 8.230 nan 0.000 0.432 332 G N -1.192 107.608 108.800 0.001 0.000 2.470 332 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 332 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 332 G C 1.201 176.096 174.900 -0.008 0.000 1.121 332 G CA 0.766 45.863 45.100 -0.004 0.000 0.766 332 G HN 0.602 nan 8.290 nan 0.000 0.553 333 E N -0.249 119.947 120.200 -0.007 0.000 2.501 333 E HA 0.286 4.636 4.350 -0.000 0.000 0.200 333 E C 0.641 177.231 176.600 -0.017 0.000 1.016 333 E CA -0.522 55.871 56.400 -0.011 0.000 0.921 333 E CB 0.444 30.139 29.700 -0.009 0.000 1.034 333 E HN 0.316 nan 8.360 nan 0.000 0.468 334 L N 0.000 121.213 121.223 -0.017 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 334 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502