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 1w0d_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKLAIIAGDG IGPEVTAEAV KVLDAVVPGV QKTSYDLGAR RFHATGEVLP DATA SEQUENCE DSVVAELRNH DAILLGAIGD PSVPSGVLER GLLLRLRFEL DHHINLRPAR DATA SEQUENCE LYPGVASPLS GNPGIDFVVV REGTEGPYTG NGGAIRVGTP NEVATEVSVN DATA SEQUENCE TAFGVRRVVA DAFERARRRR KHLTLVHKTN VLTFAGGLWL RTVDEVGECY DATA SEQUENCE PDVEVAYQHV DAATIHMITD PGRFDVIVTD NLFGDIITDL AAAVCGGIGL DATA SEQUENCE AASGNIDATR ANPSMFEPVH GSAPDIAGQG IADPTAAIMS VALLLSHLGE DATA SEQUENCE HDAAARVDRA VEAHLATRGS ERLATSDVGE RIAAAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.636 174.600 0.060 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.217 63.200 0.029 0.000 0.593 2 K N 1.074 121.529 120.400 0.092 0.000 2.471 2 K HA 0.608 4.928 4.320 -0.000 0.000 0.252 2 K C -1.943 174.778 176.600 0.202 0.000 0.938 2 K CA -0.462 55.923 56.287 0.163 0.000 0.796 2 K CB 2.579 35.185 32.500 0.177 0.000 1.161 2 K HN 0.070 nan 8.250 nan 0.000 0.425 3 L N 2.468 123.792 121.223 0.169 0.000 2.356 3 L HA 0.616 4.956 4.340 -0.000 0.000 0.277 3 L C -1.070 175.783 176.870 -0.028 0.000 0.996 3 L CA -0.273 54.621 54.840 0.090 0.000 0.822 3 L CB 1.703 43.792 42.059 0.050 0.000 1.256 3 L HN 0.755 nan 8.230 nan 0.000 0.413 4 A N 6.094 128.829 122.820 -0.142 0.000 2.310 4 A HA 0.781 5.101 4.320 -0.000 0.000 0.299 4 A C -0.625 176.951 177.584 -0.015 0.000 1.147 4 A CA -0.381 51.510 52.037 -0.243 0.000 0.818 4 A CB 0.271 19.038 19.000 -0.389 0.000 1.096 4 A HN 0.688 nan 8.150 nan 0.000 0.495 5 I N 2.271 122.876 120.570 0.059 0.000 2.436 5 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 5 I C -0.822 175.357 176.117 0.104 0.000 1.010 5 I CA -0.123 61.210 61.300 0.055 0.000 1.098 5 I CB 1.891 39.903 38.000 0.020 0.000 1.266 5 I HN 0.485 nan 8.210 nan 0.000 0.434 6 I N 5.703 126.315 120.570 0.070 0.000 2.503 6 I HA 0.310 4.480 4.170 -0.000 0.000 0.277 6 I C 1.108 177.246 176.117 0.036 0.000 1.078 6 I CA -0.099 61.242 61.300 0.068 0.000 1.184 6 I CB 1.603 39.625 38.000 0.037 0.000 1.353 6 I HN 0.746 nan 8.210 nan 0.000 0.490 7 A N 4.212 127.054 122.820 0.036 0.000 2.014 7 A HA 0.367 4.687 4.320 -0.000 0.000 0.218 7 A C 1.570 179.169 177.584 0.025 0.000 1.163 7 A CA 1.107 53.160 52.037 0.026 0.000 0.652 7 A CB -0.443 18.571 19.000 0.023 0.000 0.808 7 A HN 0.913 nan 8.150 nan 0.000 0.449 8 G N -0.642 108.174 108.800 0.027 0.000 2.512 8 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.254 8 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.254 8 G C -0.706 174.211 174.900 0.027 0.000 1.199 8 G CA 0.145 45.258 45.100 0.021 0.000 0.941 8 G HN 0.444 nan 8.290 nan 0.000 0.569 9 D N 1.268 121.683 120.400 0.026 0.000 2.272 9 D HA 0.574 5.214 4.640 -0.000 0.000 0.247 9 D C 1.174 177.497 176.300 0.038 0.000 0.990 9 D CA 1.207 55.226 54.000 0.033 0.000 0.931 9 D CB 0.867 41.682 40.800 0.027 0.000 1.195 9 D HN 1.749 nan 8.370 nan 0.000 0.477 10 G N 0.998 109.820 108.800 0.038 0.000 2.591 10 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.298 10 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.298 10 G C 1.110 176.030 174.900 0.034 0.000 1.195 10 G CA 0.560 45.681 45.100 0.035 0.000 0.989 10 G HN 0.689 nan 8.290 nan 0.000 0.551 11 I N 0.223 120.816 120.570 0.038 0.000 3.001 11 I HA 0.327 4.497 4.170 -0.000 0.000 0.268 11 I C 2.405 178.565 176.117 0.072 0.000 1.267 11 I CA 1.584 62.906 61.300 0.036 0.000 1.472 11 I CB -0.807 37.194 38.000 0.001 0.000 1.089 11 I HN 0.732 nan 8.210 nan 0.000 0.468 12 G N 2.700 111.551 108.800 0.083 0.000 2.599 12 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 12 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 12 G C -0.392 174.541 174.900 0.054 0.000 1.193 12 G CA 1.422 46.569 45.100 0.078 0.000 0.778 12 G HN 0.399 nan 8.290 nan 0.000 0.589 13 P HA -0.027 nan 4.420 nan 0.000 0.216 13 P C 1.648 178.962 177.300 0.023 0.000 1.150 13 P CA 1.429 64.545 63.100 0.027 0.000 0.837 13 P CB -0.018 31.695 31.700 0.021 0.000 0.786 14 E N -0.472 119.743 120.200 0.024 0.000 2.047 14 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 14 E C 1.995 178.606 176.600 0.019 0.000 0.987 14 E CA 1.594 58.002 56.400 0.014 0.000 0.799 14 E CB -0.672 29.032 29.700 0.007 0.000 0.752 14 E HN 0.193 nan 8.360 nan 0.000 0.449 15 V N -0.832 119.107 119.914 0.041 0.000 2.548 15 V HA -0.131 3.989 4.120 -0.000 0.000 0.249 15 V C 2.084 178.202 176.094 0.040 0.000 1.055 15 V CA 1.819 64.150 62.300 0.053 0.000 1.065 15 V CB -0.727 31.171 31.823 0.126 0.000 0.681 15 V HN 0.090 nan 8.190 nan 0.000 0.462 16 T N 1.158 115.734 114.554 0.038 0.000 2.821 16 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 16 T C 2.190 176.897 174.700 0.012 0.000 1.046 16 T CA 1.817 63.932 62.100 0.024 0.000 1.139 16 T CB -0.509 68.373 68.868 0.023 0.000 0.871 16 T HN 0.757 nan 8.240 nan 0.000 0.454 17 A N 1.717 124.543 122.820 0.009 0.000 1.908 17 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 17 A C 2.306 179.887 177.584 -0.006 0.000 1.181 17 A CA 1.343 53.380 52.037 0.001 0.000 0.627 17 A CB -0.355 18.644 19.000 -0.001 0.000 0.818 17 A HN 0.297 nan 8.150 nan 0.000 0.445 18 E N -0.182 120.014 120.200 -0.007 0.000 2.107 18 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 18 E C 2.324 178.912 176.600 -0.019 0.000 0.982 18 E CA 1.135 57.524 56.400 -0.018 0.000 0.809 18 E CB -0.619 29.065 29.700 -0.026 0.000 0.756 18 E HN 0.573 nan 8.360 nan 0.000 0.459 19 A N 0.913 123.728 122.820 -0.008 0.000 1.898 19 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 19 A C 2.585 180.162 177.584 -0.012 0.000 1.181 19 A CA 1.333 53.365 52.037 -0.008 0.000 0.620 19 A CB -0.621 18.381 19.000 0.004 0.000 0.819 19 A HN 0.135 nan 8.150 nan 0.000 0.442 20 V N 0.062 119.972 119.914 -0.007 0.000 2.407 20 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 20 V C 2.426 178.512 176.094 -0.012 0.000 1.055 20 V CA 2.369 64.665 62.300 -0.008 0.000 1.049 20 V CB -0.667 31.154 31.823 -0.004 0.000 0.662 20 V HN 0.549 nan 8.190 nan 0.000 0.455 21 K N -0.372 120.019 120.400 -0.015 0.000 2.097 21 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 21 K C 2.018 178.606 176.600 -0.021 0.000 1.049 21 K CA 1.232 57.508 56.287 -0.017 0.000 0.933 21 K CB -0.346 32.142 32.500 -0.020 0.000 0.717 21 K HN 0.313 nan 8.250 nan 0.000 0.442 22 V N 1.822 121.721 119.914 -0.025 0.000 2.307 22 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 22 V C 2.139 178.218 176.094 -0.026 0.000 1.045 22 V CA 1.359 63.643 62.300 -0.028 0.000 1.024 22 V CB -0.413 31.390 31.823 -0.033 0.000 0.651 22 V HN 0.388 nan 8.190 nan 0.000 0.449 23 L N 0.367 121.575 121.223 -0.025 0.000 2.012 23 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 23 L C 2.265 179.123 176.870 -0.020 0.000 1.073 23 L CA 2.456 57.280 54.840 -0.027 0.000 0.748 23 L CB -1.091 40.954 42.059 -0.025 0.000 0.891 23 L HN 0.374 nan 8.230 nan 0.000 0.431 24 D N 0.147 120.538 120.400 -0.015 0.000 2.221 24 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 24 D C 2.093 178.385 176.300 -0.013 0.000 0.982 24 D CA 1.339 55.332 54.000 -0.012 0.000 0.857 24 D CB 0.131 40.926 40.800 -0.010 0.000 0.934 24 D HN 0.495 nan 8.370 nan 0.000 0.475 25 A N 0.167 122.978 122.820 -0.015 0.000 2.021 25 A HA -0.003 4.316 4.320 -0.000 0.000 0.216 25 A C 2.232 179.807 177.584 -0.014 0.000 1.163 25 A CA 1.110 53.138 52.037 -0.014 0.000 0.676 25 A CB -0.072 18.918 19.000 -0.016 0.000 0.818 25 A HN 0.229 nan 8.150 nan 0.000 0.453 26 V N -4.001 115.903 119.914 -0.017 0.000 3.431 26 V HA 0.305 4.425 4.120 -0.000 0.000 0.253 26 V C 0.251 176.334 176.094 -0.018 0.000 1.184 26 V CA 0.182 62.471 62.300 -0.017 0.000 1.104 26 V CB 0.110 31.921 31.823 -0.021 0.000 0.799 26 V HN 0.074 nan 8.190 nan 0.000 0.462 27 V N 3.677 123.580 119.914 -0.019 0.000 2.445 27 V HA 0.490 4.610 4.120 -0.000 0.000 0.283 27 V C -2.641 173.447 176.094 -0.011 0.000 1.014 27 V CA -1.444 60.845 62.300 -0.017 0.000 0.852 27 V CB 1.479 33.288 31.823 -0.024 0.000 1.021 27 V HN 0.280 nan 8.190 nan 0.000 0.435 28 P HA 0.352 nan 4.420 nan 0.000 0.276 28 P C 0.810 178.109 177.300 -0.001 0.000 1.244 28 P CA 0.594 63.692 63.100 -0.004 0.000 0.801 28 P CB 1.361 33.059 31.700 -0.003 0.000 1.006 29 G N 0.161 108.962 108.800 0.002 0.000 2.147 29 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 29 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 29 G C -0.109 174.797 174.900 0.011 0.000 1.005 29 G CA -0.135 44.969 45.100 0.006 0.000 0.713 29 G HN 0.504 nan 8.290 nan 0.000 0.515 30 V N 0.590 120.511 119.914 0.011 0.000 2.530 30 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 30 V C 0.799 176.911 176.094 0.029 0.000 1.048 30 V CA -0.061 62.252 62.300 0.021 0.000 0.997 30 V CB 1.444 33.277 31.823 0.016 0.000 0.987 30 V HN 0.483 nan 8.190 nan 0.000 0.477 31 Q N 4.109 123.937 119.800 0.046 0.000 2.295 31 Q HA 0.380 4.720 4.340 -0.000 0.000 0.259 31 Q C -0.606 175.434 176.000 0.066 0.000 0.976 31 Q CA -0.065 55.770 55.803 0.053 0.000 0.923 31 Q CB 1.038 29.817 28.738 0.068 0.000 1.185 31 Q HN 0.573 nan 8.270 nan 0.000 0.410 32 K N 1.657 122.080 120.400 0.038 0.000 2.206 32 K HA 0.461 4.781 4.320 -0.000 0.000 0.264 32 K C -0.799 175.801 176.600 0.000 0.000 0.967 32 K CA -0.400 55.899 56.287 0.021 0.000 0.844 32 K CB 1.737 34.239 32.500 0.003 0.000 1.099 32 K HN 0.378 nan 8.250 nan 0.000 0.441 33 T N 1.351 115.885 114.554 -0.034 0.000 2.812 33 T HA 0.288 4.638 4.350 -0.000 0.000 0.282 33 T C -0.626 173.937 174.700 -0.229 0.000 0.990 33 T CA -0.749 61.273 62.100 -0.129 0.000 0.960 33 T CB 1.284 70.124 68.868 -0.047 0.000 0.948 33 T HN 0.398 nan 8.240 nan 0.000 0.438 34 S N 2.622 118.153 115.700 -0.283 0.000 2.480 34 S HA 0.550 5.020 4.470 -0.000 0.000 0.286 34 S C -1.036 173.303 174.600 -0.436 0.000 1.180 34 S CA -0.659 57.409 58.200 -0.220 0.000 1.075 34 S CB 0.345 63.478 63.200 -0.111 0.000 0.996 34 S HN 0.549 nan 8.310 nan 0.000 0.487 35 Y N 0.721 121.001 120.300 -0.033 0.000 2.393 35 Y HA 0.317 4.867 4.550 -0.000 0.000 0.341 35 Y C -0.027 175.868 175.900 -0.008 0.000 0.988 35 Y CA -1.042 57.049 58.100 -0.016 0.000 1.078 35 Y CB 1.118 39.565 38.460 -0.021 0.000 1.203 35 Y HN 0.491 nan 8.280 nan 0.000 0.453 36 D N 5.022 125.491 120.400 0.115 0.000 2.456 36 D HA 0.374 5.014 4.640 -0.000 0.000 0.219 36 D C -0.698 175.655 176.300 0.088 0.000 1.126 36 D CA 0.221 54.268 54.000 0.078 0.000 0.890 36 D CB 0.554 41.382 40.800 0.047 0.000 1.025 36 D HN 0.413 nan 8.370 nan 0.000 0.511 37 L N 0.838 122.106 121.223 0.075 0.000 2.354 37 L HA 0.789 5.129 4.340 -0.000 0.000 0.264 37 L C 0.935 177.823 176.870 0.029 0.000 1.008 37 L CA -0.654 54.217 54.840 0.052 0.000 0.819 37 L CB 2.275 44.357 42.059 0.037 0.000 1.339 37 L HN 0.519 nan 8.230 nan 0.000 0.420 38 G N 0.279 109.086 108.800 0.013 0.000 2.342 38 G HA2 0.068 4.028 3.960 -0.000 0.000 0.220 38 G HA3 0.068 4.028 3.960 -0.000 0.000 0.220 38 G C 0.436 175.335 174.900 -0.002 0.000 1.243 38 G CA 0.130 45.220 45.100 -0.017 0.000 1.083 38 G HN 0.878 nan 8.290 nan 0.000 0.500 39 A N -0.176 122.633 122.820 -0.019 0.000 1.896 39 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 39 A C 2.401 180.000 177.584 0.025 0.000 1.206 39 A CA 2.796 54.822 52.037 -0.019 0.000 0.647 39 A CB -0.598 18.433 19.000 0.051 0.000 0.828 39 A HN 0.797 nan 8.150 nan 0.000 0.455 40 R N -1.508 119.049 120.500 0.096 0.000 2.075 40 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 40 R C 2.488 178.850 176.300 0.102 0.000 1.126 40 R CA 1.469 57.652 56.100 0.138 0.000 0.963 40 R CB -0.271 30.091 30.300 0.104 0.000 0.858 40 R HN 0.552 nan 8.270 nan 0.000 0.435 41 R N 0.705 121.251 120.500 0.078 0.000 2.081 41 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 41 R C 1.891 178.232 176.300 0.069 0.000 1.131 41 R CA 1.490 57.632 56.100 0.070 0.000 0.960 41 R CB -0.747 29.596 30.300 0.072 0.000 0.856 41 R HN 0.172 nan 8.270 nan 0.000 0.436 42 F N 0.865 120.749 119.950 -0.110 0.000 2.091 42 F HA -0.267 4.259 4.527 -0.000 0.000 0.299 42 F C 1.987 177.701 175.800 -0.142 0.000 1.103 42 F CA 2.132 60.030 58.000 -0.171 0.000 1.228 42 F CB -0.503 38.319 39.000 -0.296 0.000 0.984 42 F HN 0.181 nan 8.300 nan 0.000 0.477 43 H N -0.142 118.895 119.070 -0.056 0.000 2.389 43 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 43 H C 2.386 177.645 175.328 -0.115 0.000 1.081 43 H CA 1.233 57.194 56.048 -0.146 0.000 1.345 43 H CB -1.098 28.652 29.762 -0.019 0.000 1.393 43 H HN 0.397 nan 8.280 nan 0.000 0.520 44 A N 0.869 123.725 122.820 0.059 0.000 1.858 44 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 44 A C 1.776 179.350 177.584 -0.016 0.000 1.190 44 A CA 1.929 53.981 52.037 0.025 0.000 0.617 44 A CB -0.657 18.364 19.000 0.035 0.000 0.827 44 A HN 0.531 nan 8.150 nan 0.000 0.443 45 T N -4.956 109.580 114.554 -0.030 0.000 2.864 45 T HA 0.539 4.889 4.350 -0.000 0.000 0.276 45 T C 1.377 176.024 174.700 -0.089 0.000 1.006 45 T CA 0.084 62.163 62.100 -0.036 0.000 0.970 45 T CB 0.780 69.647 68.868 -0.001 0.000 1.420 45 T HN 0.335 nan 8.240 nan 0.000 0.601 46 G N 0.243 109.007 108.800 -0.060 0.000 2.448 46 G HA2 0.034 3.993 3.960 -0.000 0.000 0.218 46 G HA3 0.034 3.993 3.960 -0.000 0.000 0.218 46 G C 0.561 175.456 174.900 -0.010 0.000 1.135 46 G CA 0.129 45.186 45.100 -0.072 0.000 0.784 46 G HN 0.896 nan 8.290 nan 0.000 0.543 47 E N 0.700 120.924 120.200 0.040 0.000 2.354 47 E HA 0.286 4.636 4.350 -0.000 0.000 0.269 47 E C 0.399 177.108 176.600 0.182 0.000 1.036 47 E CA -0.506 55.954 56.400 0.100 0.000 0.876 47 E CB 2.173 31.912 29.700 0.065 0.000 1.009 47 E HN -0.009 nan 8.360 nan 0.000 0.416 48 V N 2.163 122.167 119.914 0.150 0.000 2.599 48 V HA 0.019 4.139 4.120 -0.000 0.000 0.237 48 V C 0.443 176.554 176.094 0.029 0.000 1.081 48 V CA 0.476 62.828 62.300 0.086 0.000 1.107 48 V CB 0.003 31.842 31.823 0.027 0.000 0.808 48 V HN 0.584 nan 8.190 nan 0.000 0.486 49 L N 2.607 123.842 121.223 0.021 0.000 2.487 49 L HA 0.508 4.847 4.340 -0.000 0.000 0.261 49 L C -2.831 174.044 176.870 0.008 0.000 1.223 49 L CA -1.511 53.330 54.840 0.001 0.000 0.883 49 L CB 1.199 43.240 42.059 -0.031 0.000 1.065 49 L HN 0.066 nan 8.230 nan 0.000 0.488 50 P HA 0.187 nan 4.420 nan 0.000 0.269 50 P C 0.009 177.315 177.300 0.011 0.000 1.209 50 P CA 0.018 63.131 63.100 0.022 0.000 0.776 50 P CB 1.051 32.771 31.700 0.033 0.000 0.876 51 D N 0.842 121.250 120.400 0.012 0.000 2.182 51 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 51 D C 1.871 178.175 176.300 0.007 0.000 0.986 51 D CA 1.805 55.809 54.000 0.007 0.000 0.847 51 D CB -0.322 40.484 40.800 0.011 0.000 0.942 51 D HN 0.451 nan 8.370 nan 0.000 0.467 52 S N -0.540 115.171 115.700 0.018 0.000 2.423 52 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 52 S C 2.146 176.762 174.600 0.027 0.000 1.014 52 S CA 0.480 58.696 58.200 0.026 0.000 0.965 52 S CB -0.352 62.871 63.200 0.038 0.000 0.785 52 S HN 0.078 nan 8.310 nan 0.000 0.495 53 V N 1.488 121.411 119.914 0.015 0.000 2.453 53 V HA -0.072 4.048 4.120 -0.000 0.000 0.247 53 V C 2.603 178.634 176.094 -0.104 0.000 1.048 53 V CA 1.249 63.535 62.300 -0.023 0.000 1.049 53 V CB -0.549 31.271 31.823 -0.006 0.000 0.672 53 V HN 0.435 nan 8.190 nan 0.000 0.457 54 V N 0.555 120.427 119.914 -0.069 0.000 2.287 54 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 54 V C 2.731 178.795 176.094 -0.050 0.000 1.053 54 V CA 2.183 64.439 62.300 -0.075 0.000 1.027 54 V CB -1.152 30.642 31.823 -0.049 0.000 0.646 54 V HN 0.567 nan 8.190 nan 0.000 0.447 55 A N -0.922 121.885 122.820 -0.021 0.000 1.933 55 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 55 A C 2.246 179.835 177.584 0.010 0.000 1.175 55 A CA 1.778 53.815 52.037 -0.001 0.000 0.628 55 A CB -0.422 18.584 19.000 0.011 0.000 0.814 55 A HN 0.575 nan 8.150 nan 0.000 0.444 56 E N -0.264 119.947 120.200 0.019 0.000 2.106 56 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 56 E C 1.979 178.636 176.600 0.095 0.000 0.984 56 E CA 0.835 57.287 56.400 0.087 0.000 0.806 56 E CB -0.243 29.583 29.700 0.210 0.000 0.750 56 E HN 0.670 nan 8.360 nan 0.000 0.458 57 L N 0.384 121.567 121.223 -0.068 0.000 2.131 57 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 57 L C 2.506 179.469 176.870 0.154 0.000 1.092 57 L CA 0.969 55.795 54.840 -0.024 0.000 0.759 57 L CB -0.286 41.658 42.059 -0.192 0.000 0.903 57 L HN 0.013 nan 8.230 nan 0.000 0.435 58 R N -0.074 120.462 120.500 0.060 0.000 2.189 58 R HA -0.107 4.232 4.340 -0.000 0.000 0.223 58 R C 0.969 177.286 176.300 0.027 0.000 1.092 58 R CA 0.804 56.935 56.100 0.051 0.000 0.989 58 R CB -0.296 30.018 30.300 0.024 0.000 0.876 58 R HN 0.321 nan 8.270 nan 0.000 0.457 59 N N 0.426 119.093 118.700 -0.055 0.000 2.416 59 N HA 0.005 4.745 4.740 -0.000 0.000 0.215 59 N C -0.905 174.314 175.510 -0.485 0.000 1.208 59 N CA 0.368 53.279 53.050 -0.232 0.000 0.834 59 N CB 0.132 38.458 38.487 -0.268 0.000 1.072 59 N HN 0.197 nan 8.380 nan 0.000 0.472 60 H N -1.535 117.579 119.070 0.073 0.000 2.894 60 H HA 0.199 4.755 4.556 -0.000 0.000 0.368 60 H C 0.150 175.529 175.328 0.085 0.000 1.181 60 H CA -0.638 55.461 56.048 0.084 0.000 1.146 60 H CB 1.651 31.476 29.762 0.105 0.000 1.839 60 H HN 0.060 nan 8.280 nan 0.000 0.557 61 D N 0.266 120.787 120.400 0.201 0.000 2.234 61 D HA 0.150 4.790 4.640 -0.000 0.000 0.205 61 D C 0.596 177.014 176.300 0.198 0.000 0.962 61 D CA 0.783 54.877 54.000 0.156 0.000 0.855 61 D CB 0.739 41.604 40.800 0.108 0.000 0.951 61 D HN 0.520 nan 8.370 nan 0.000 0.500 62 A N -0.224 122.721 122.820 0.209 0.000 2.581 62 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 62 A C -1.649 176.044 177.584 0.181 0.000 1.119 62 A CA -0.643 51.534 52.037 0.232 0.000 0.670 62 A CB 1.099 20.254 19.000 0.258 0.000 1.280 62 A HN -0.000 nan 8.150 nan 0.000 0.425 63 I N 0.410 121.087 120.570 0.179 0.000 2.498 63 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 63 I C -1.166 175.026 176.117 0.125 0.000 1.032 63 I CA -0.661 60.697 61.300 0.096 0.000 1.073 63 I CB 1.964 39.988 38.000 0.040 0.000 1.251 63 I HN 0.566 nan 8.210 nan 0.000 0.426 64 L N 7.410 128.683 121.223 0.083 0.000 2.296 64 L HA 0.677 5.017 4.340 -0.000 0.000 0.286 64 L C -1.353 175.539 176.870 0.037 0.000 1.023 64 L CA -0.244 54.645 54.840 0.081 0.000 0.812 64 L CB 1.512 43.608 42.059 0.062 0.000 1.223 64 L HN 0.599 nan 8.230 nan 0.000 0.421 65 L N 4.252 125.485 121.223 0.017 0.000 2.354 65 L HA 0.807 5.147 4.340 -0.000 0.000 0.269 65 L C 0.589 177.447 176.870 -0.020 0.000 1.005 65 L CA -0.148 54.687 54.840 -0.009 0.000 0.819 65 L CB 2.006 44.044 42.059 -0.035 0.000 1.311 65 L HN 0.716 nan 8.230 nan 0.000 0.423 66 G N 2.608 111.400 108.800 -0.013 0.000 2.632 66 G HA2 0.560 4.520 3.960 -0.000 0.000 0.220 66 G HA3 0.560 4.520 3.960 -0.000 0.000 0.220 66 G C -0.241 174.631 174.900 -0.047 0.000 1.439 66 G CA 0.472 45.564 45.100 -0.012 0.000 0.934 66 G HN 0.924 nan 8.290 nan 0.000 0.536 67 A N -1.257 121.555 122.820 -0.014 0.000 2.589 67 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 67 A C -1.738 175.841 177.584 -0.008 0.000 1.062 67 A CA -0.450 51.577 52.037 -0.017 0.000 0.686 67 A CB 1.389 20.414 19.000 0.042 0.000 1.282 67 A HN 0.251 nan 8.150 nan 0.000 0.404 68 I N 0.864 121.419 120.570 -0.025 0.000 2.545 68 I HA 0.832 5.001 4.170 -0.000 0.000 0.292 68 I C 0.497 176.593 176.117 -0.036 0.000 1.040 68 I CA 0.297 61.577 61.300 -0.034 0.000 1.068 68 I CB 1.132 39.097 38.000 -0.057 0.000 1.251 68 I HN 1.531 nan 8.210 nan 0.000 0.424 69 G N 4.433 113.212 108.800 -0.034 0.000 2.326 69 G HA2 0.305 4.265 3.960 -0.000 0.000 0.478 69 G HA3 0.305 4.265 3.960 -0.000 0.000 0.478 69 G C -1.995 172.901 174.900 -0.006 0.000 1.551 69 G CA -0.860 44.218 45.100 -0.038 0.000 0.946 69 G HN 0.732 nan 8.290 nan 0.000 0.671 70 D N 0.721 121.121 120.400 0.000 0.000 2.734 70 D HA 0.583 5.223 4.640 -0.000 0.000 0.224 70 D C -1.738 174.592 176.300 0.050 0.000 1.222 70 D CA -0.667 53.358 54.000 0.041 0.000 0.761 70 D CB 2.312 43.162 40.800 0.083 0.000 1.569 70 D HN 0.215 nan 8.370 nan 0.000 0.477 71 P HA -0.025 nan 4.420 nan 0.000 0.233 71 P C 0.868 178.224 177.300 0.094 0.000 1.167 71 P CA 0.457 63.589 63.100 0.053 0.000 0.770 71 P CB 0.061 31.782 31.700 0.036 0.000 0.837 72 S N -1.269 114.523 115.700 0.154 0.000 2.595 72 S HA 0.040 4.510 4.470 -0.000 0.000 0.235 72 S C 0.746 175.591 174.600 0.407 0.000 0.974 72 S CA -0.011 58.335 58.200 0.243 0.000 0.942 72 S CB -0.880 62.469 63.200 0.249 0.000 0.766 72 S HN -0.065 nan 8.310 nan 0.000 0.536 73 V N 2.924 122.976 119.914 0.229 0.000 2.540 73 V HA 0.467 4.587 4.120 -0.000 0.000 0.302 73 V C -2.362 173.735 176.094 0.005 0.000 1.035 73 V CA -2.188 60.174 62.300 0.103 0.000 0.873 73 V CB 1.480 33.202 31.823 -0.167 0.000 0.992 73 V HN 0.157 nan 8.190 nan 0.000 0.428 74 P HA 0.101 nan 4.420 nan 0.000 0.269 74 P C -0.176 177.083 177.300 -0.068 0.000 1.217 74 P CA -0.131 62.962 63.100 -0.012 0.000 0.783 74 P CB 0.224 31.936 31.700 0.019 0.000 0.898 75 S N 0.430 116.104 115.700 -0.043 0.000 2.525 75 S HA 0.364 4.834 4.470 -0.000 0.000 0.285 75 S C 1.363 175.918 174.600 -0.075 0.000 1.283 75 S CA 0.166 58.332 58.200 -0.056 0.000 1.072 75 S CB -0.407 62.770 63.200 -0.038 0.000 0.867 75 S HN 1.009 nan 8.310 nan 0.000 0.492 76 G N 1.746 110.489 108.800 -0.096 0.000 2.241 76 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 76 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 76 G C 0.685 175.509 174.900 -0.127 0.000 0.998 76 G CA 0.090 45.129 45.100 -0.103 0.000 0.621 76 G HN 0.854 nan 8.290 nan 0.000 0.519 77 V N 1.065 120.881 119.914 -0.162 0.000 2.287 77 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 77 V C 2.861 178.805 176.094 -0.251 0.000 1.053 77 V CA 2.491 64.658 62.300 -0.222 0.000 1.027 77 V CB -0.466 31.157 31.823 -0.333 0.000 0.646 77 V HN 0.474 nan 8.190 nan 0.000 0.447 78 L N -0.663 120.397 121.223 -0.273 0.000 2.131 78 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 78 L C 2.555 179.324 176.870 -0.170 0.000 1.087 78 L CA 1.193 55.894 54.840 -0.232 0.000 0.767 78 L CB -0.488 41.436 42.059 -0.224 0.000 0.917 78 L HN 0.333 nan 8.230 nan 0.000 0.441 79 E N 0.851 120.960 120.200 -0.153 0.000 2.038 79 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 79 E C 2.309 178.821 176.600 -0.146 0.000 1.000 79 E CA 1.677 57.993 56.400 -0.140 0.000 0.803 79 E CB 0.059 29.681 29.700 -0.130 0.000 0.750 79 E HN 0.207 nan 8.360 nan 0.000 0.448 80 R N -1.172 119.253 120.500 -0.126 0.000 2.062 80 R HA 0.020 4.360 4.340 -0.000 0.000 0.229 80 R C 2.465 178.703 176.300 -0.103 0.000 1.128 80 R CA 1.200 57.241 56.100 -0.099 0.000 0.960 80 R CB -0.475 29.791 30.300 -0.057 0.000 0.855 80 R HN 0.303 nan 8.270 nan 0.000 0.432 81 G N 0.192 108.929 108.800 -0.105 0.000 2.551 81 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.216 81 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.216 81 G C 1.127 175.971 174.900 -0.094 0.000 1.137 81 G CA 0.200 45.251 45.100 -0.082 0.000 0.798 81 G HN 0.146 nan 8.290 nan 0.000 0.536 82 L N -0.842 120.306 121.223 -0.124 0.000 2.675 82 L HA 0.481 4.820 4.340 -0.000 0.000 0.178 82 L C 2.384 179.169 176.870 -0.142 0.000 1.135 82 L CA 0.654 55.424 54.840 -0.116 0.000 0.855 82 L CB -0.663 41.332 42.059 -0.107 0.000 1.235 82 L HN 0.042 nan 8.230 nan 0.000 0.499 83 L N -0.342 120.788 121.223 -0.155 0.000 1.988 83 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 83 L C 2.542 179.256 176.870 -0.259 0.000 1.071 83 L CA 1.617 56.356 54.840 -0.169 0.000 0.744 83 L CB -0.690 41.281 42.059 -0.147 0.000 0.893 83 L HN 0.286 nan 8.230 nan 0.000 0.433 84 L N -0.447 120.577 121.223 -0.332 0.000 2.093 84 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 84 L C 2.852 179.201 176.870 -0.868 0.000 1.085 84 L CA 0.958 55.406 54.840 -0.654 0.000 0.755 84 L CB -0.398 41.326 42.059 -0.559 0.000 0.904 84 L HN 0.260 nan 8.230 nan 0.000 0.435 85 R N 0.347 120.595 120.500 -0.420 0.000 2.081 85 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 85 R C 2.328 178.508 176.300 -0.200 0.000 1.131 85 R CA 1.268 57.233 56.100 -0.226 0.000 0.960 85 R CB -0.154 30.092 30.300 -0.091 0.000 0.856 85 R HN 0.305 nan 8.270 nan 0.000 0.436 86 L N 0.324 121.421 121.223 -0.210 0.000 2.046 86 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 86 L C 2.576 179.291 176.870 -0.259 0.000 1.077 86 L CA 1.558 56.288 54.840 -0.182 0.000 0.747 86 L CB -0.260 41.721 42.059 -0.130 0.000 0.896 86 L HN 0.284 nan 8.230 nan 0.000 0.432 87 R N -1.053 119.286 120.500 -0.268 0.000 2.081 87 R HA -0.185 4.154 4.340 -0.000 0.000 0.235 87 R C 2.157 178.403 176.300 -0.091 0.000 1.131 87 R CA 1.548 57.530 56.100 -0.196 0.000 0.960 87 R CB -0.276 29.927 30.300 -0.162 0.000 0.856 87 R HN 0.207 nan 8.270 nan 0.000 0.436 88 F N 1.076 120.984 119.950 -0.069 0.000 2.146 88 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 88 F C 2.320 178.080 175.800 -0.067 0.000 1.096 88 F CA 0.925 58.903 58.000 -0.037 0.000 1.275 88 F CB -0.690 38.305 39.000 -0.008 0.000 1.008 88 F HN -0.062 nan 8.300 nan 0.000 0.480 89 E N 0.155 120.397 120.200 0.070 0.000 2.208 89 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 89 E C 2.020 178.577 176.600 -0.071 0.000 0.988 89 E CA 0.698 57.102 56.400 0.006 0.000 0.828 89 E CB -0.261 29.428 29.700 -0.019 0.000 0.763 89 E HN 0.385 nan 8.360 nan 0.000 0.478 90 L N 0.797 121.879 121.223 -0.235 0.000 2.700 90 L HA 0.095 4.435 4.340 -0.000 0.000 0.234 90 L C 0.054 176.771 176.870 -0.255 0.000 1.156 90 L CA -0.238 54.411 54.840 -0.320 0.000 0.946 90 L CB -0.013 41.670 42.059 -0.628 0.000 1.216 90 L HN -0.056 nan 8.230 nan 0.000 0.493 91 D N 1.215 121.565 120.400 -0.083 0.000 2.699 91 D HA -0.264 4.376 4.640 -0.000 0.000 0.239 91 D C 0.206 176.610 176.300 0.175 0.000 1.136 91 D CA 0.666 54.749 54.000 0.139 0.000 0.668 91 D CB -1.386 39.547 40.800 0.223 0.000 1.060 91 D HN 0.518 nan 8.370 nan 0.000 0.429 92 H N 0.818 119.912 119.070 0.041 0.000 3.045 92 H HA 0.096 4.652 4.556 -0.000 0.000 0.254 92 H C 1.750 177.036 175.328 -0.069 0.000 1.747 92 H CA -0.111 55.865 56.048 -0.119 0.000 1.444 92 H CB 0.264 29.943 29.762 -0.138 0.000 1.778 92 H HN 0.397 nan 8.280 nan 0.000 0.544 93 H N 0.832 119.983 119.070 0.136 0.000 2.502 93 H HA 0.042 4.598 4.556 -0.000 0.000 0.283 93 H C 0.412 175.784 175.328 0.072 0.000 1.015 93 H CA 0.197 56.300 56.048 0.091 0.000 1.298 93 H CB 0.506 30.283 29.762 0.025 0.000 1.411 93 H HN 0.378 nan 8.280 nan 0.000 0.556 94 I N 2.715 123.189 120.570 -0.160 0.000 2.312 94 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 94 I C 0.223 176.287 176.117 -0.088 0.000 1.008 94 I CA -0.274 60.988 61.300 -0.062 0.000 1.226 94 I CB 1.243 39.189 38.000 -0.090 0.000 1.371 94 I HN 0.187 nan 8.210 nan 0.000 0.468 95 N N 7.472 126.159 118.700 -0.021 0.000 2.485 95 N HA 0.238 4.977 4.740 -0.000 0.000 0.243 95 N C -1.325 174.165 175.510 -0.033 0.000 0.987 95 N CA -0.696 52.323 53.050 -0.052 0.000 0.940 95 N CB 1.074 39.550 38.487 -0.017 0.000 1.122 95 N HN 0.369 nan 8.380 nan 0.000 0.509 96 L N 4.771 125.957 121.223 -0.062 0.000 2.264 96 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 96 L C -0.527 176.337 176.870 -0.009 0.000 1.044 96 L CA -0.224 54.608 54.840 -0.013 0.000 0.807 96 L CB 0.493 42.556 42.059 0.008 0.000 1.192 96 L HN 0.457 nan 8.230 nan 0.000 0.425 97 R N 5.874 126.376 120.500 0.002 0.000 2.487 97 R HA 0.395 4.735 4.340 -0.000 0.000 0.288 97 R C -2.642 173.638 176.300 -0.035 0.000 1.394 97 R CA -1.755 54.338 56.100 -0.012 0.000 1.155 97 R CB 1.340 31.634 30.300 -0.011 0.000 1.156 97 R HN 0.429 nan 8.270 nan 0.000 0.553 98 P HA 0.170 nan 4.420 nan 0.000 0.275 98 P C -0.851 176.326 177.300 -0.204 0.000 1.227 98 P CA -0.222 62.823 63.100 -0.092 0.000 0.781 98 P CB 1.105 32.791 31.700 -0.023 0.000 0.906 99 A N 3.251 125.818 122.820 -0.423 0.000 2.646 99 A HA 0.536 4.855 4.320 -0.000 0.000 0.312 99 A C -0.298 176.916 177.584 -0.616 0.000 1.245 99 A CA -0.551 51.106 52.037 -0.634 0.000 0.755 99 A CB 0.272 18.520 19.000 -1.255 0.000 1.132 99 A HN 0.517 nan 8.150 nan 0.000 0.458 100 R N 2.235 122.474 120.500 -0.435 0.000 2.599 100 R HA 0.646 4.986 4.340 -0.000 0.000 0.295 100 R C -1.585 174.410 176.300 -0.509 0.000 0.963 100 R CA -0.740 55.055 56.100 -0.508 0.000 0.883 100 R CB 1.258 31.153 30.300 -0.675 0.000 1.171 100 R HN 0.529 nan 8.270 nan 0.000 0.450 101 L N 5.133 126.145 121.223 -0.352 0.000 2.283 101 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 101 L C -1.478 175.261 176.870 -0.218 0.000 1.073 101 L CA -0.033 54.687 54.840 -0.199 0.000 0.822 101 L CB 0.219 42.229 42.059 -0.081 0.000 1.186 101 L HN 0.563 nan 8.230 nan 0.000 0.436 102 Y N 5.702 125.988 120.300 -0.023 0.000 2.335 102 Y HA 0.452 5.002 4.550 -0.000 0.000 0.323 102 Y C -1.783 174.104 175.900 -0.022 0.000 1.224 102 Y CA -2.339 55.749 58.100 -0.021 0.000 1.241 102 Y CB 0.211 38.658 38.460 -0.022 0.000 1.235 102 Y HN 0.576 nan 8.280 nan 0.000 0.492 103 P HA 0.083 nan 4.420 nan 0.000 0.262 103 P C 0.640 177.972 177.300 0.053 0.000 1.182 103 P CA 1.591 64.738 63.100 0.079 0.000 0.761 103 P CB 0.442 32.181 31.700 0.065 0.000 0.795 104 G N 1.221 110.033 108.800 0.021 0.000 2.213 104 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 104 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 104 G C -0.053 174.843 174.900 -0.007 0.000 0.991 104 G CA -0.154 44.939 45.100 -0.012 0.000 0.629 104 G HN 0.540 nan 8.290 nan 0.000 0.517 105 V N 1.729 121.661 119.914 0.030 0.000 2.394 105 V HA 0.750 4.870 4.120 -0.000 0.000 0.282 105 V C 0.764 176.874 176.094 0.027 0.000 1.031 105 V CA -0.226 62.095 62.300 0.035 0.000 0.881 105 V CB 1.452 33.325 31.823 0.085 0.000 0.982 105 V HN 1.103 nan 8.190 nan 0.000 0.451 106 A N 3.889 126.719 122.820 0.017 0.000 2.362 106 A HA 0.573 4.892 4.320 -0.000 0.000 0.276 106 A C 0.454 178.049 177.584 0.019 0.000 1.153 106 A CA -0.026 52.020 52.037 0.015 0.000 0.813 106 A CB 0.603 19.609 19.000 0.009 0.000 1.081 106 A HN 0.813 nan 8.150 nan 0.000 0.507 107 S N 2.959 118.670 115.700 0.019 0.000 2.584 107 S HA 0.453 4.923 4.470 -0.000 0.000 0.273 107 S C -1.062 173.550 174.600 0.020 0.000 1.311 107 S CA -1.165 57.048 58.200 0.021 0.000 1.034 107 S CB 0.622 63.835 63.200 0.022 0.000 0.939 107 S HN 0.602 nan 8.310 nan 0.000 0.513 108 P HA 0.100 nan 4.420 nan 0.000 0.237 108 P C -0.164 177.149 177.300 0.022 0.000 1.178 108 P CA 0.368 63.481 63.100 0.021 0.000 0.766 108 P CB -0.001 31.713 31.700 0.023 0.000 0.876 109 L N 0.840 122.079 121.223 0.027 0.000 2.326 109 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 109 L C 1.086 177.968 176.870 0.019 0.000 1.092 109 L CA -0.711 54.145 54.840 0.027 0.000 0.810 109 L CB 0.849 42.930 42.059 0.036 0.000 1.153 109 L HN -0.043 nan 8.230 nan 0.000 0.439 110 S N 0.890 116.599 115.700 0.015 0.000 2.576 110 S HA 0.455 4.925 4.470 -0.000 0.000 0.276 110 S C 1.009 175.614 174.600 0.009 0.000 1.339 110 S CA 0.023 58.229 58.200 0.011 0.000 1.039 110 S CB 1.334 64.539 63.200 0.008 0.000 0.902 110 S HN 1.065 nan 8.310 nan 0.000 0.516 111 G N 1.372 110.176 108.800 0.007 0.000 2.157 111 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.239 111 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.239 111 G C 0.214 175.116 174.900 0.004 0.000 0.982 111 G CA 0.026 45.128 45.100 0.004 0.000 0.650 111 G HN 1.565 nan 8.290 nan 0.000 0.527 112 N N 0.103 118.807 118.700 0.007 0.000 2.686 112 N HA -0.129 4.611 4.740 -0.000 0.000 0.261 112 N C -1.029 174.484 175.510 0.005 0.000 1.001 112 N CA 1.226 54.280 53.050 0.007 0.000 0.764 112 N CB -0.378 38.113 38.487 0.005 0.000 0.898 112 N HN 0.677 nan 8.380 nan 0.000 0.544 113 P HA 0.235 nan 4.420 nan 0.000 0.272 113 P C 0.536 177.839 177.300 0.005 0.000 1.230 113 P CA -0.168 62.936 63.100 0.006 0.000 0.788 113 P CB 0.466 32.174 31.700 0.014 0.000 0.949 114 G N 1.839 110.638 108.800 -0.001 0.000 2.334 114 G HA2 0.433 4.393 3.960 -0.000 0.000 0.261 114 G HA3 0.433 4.393 3.960 -0.000 0.000 0.261 114 G C -0.217 174.695 174.900 0.020 0.000 1.257 114 G CA -0.460 44.638 45.100 -0.004 0.000 0.935 114 G HN 0.425 nan 8.290 nan 0.000 0.480 115 I N 2.313 122.888 120.570 0.009 0.000 2.447 115 I HA 0.346 4.515 4.170 -0.000 0.000 0.287 115 I C -1.180 174.915 176.117 -0.036 0.000 1.023 115 I CA -0.705 60.628 61.300 0.055 0.000 1.083 115 I CB 2.476 40.509 38.000 0.055 0.000 1.245 115 I HN 0.348 nan 8.210 nan 0.000 0.434 116 D N 7.737 128.168 120.400 0.051 0.000 2.474 116 D HA 0.306 4.946 4.640 -0.000 0.000 0.234 116 D C -1.419 174.955 176.300 0.123 0.000 1.323 116 D CA -0.158 53.820 54.000 -0.037 0.000 0.915 116 D CB 0.704 41.479 40.800 -0.042 0.000 1.487 116 D HN 0.324 nan 8.370 nan 0.000 0.524 117 F N 0.346 120.292 119.950 -0.007 0.000 2.675 117 F HA 0.877 5.404 4.527 -0.000 0.000 0.324 117 F C -1.598 174.199 175.800 -0.004 0.000 1.106 117 F CA -1.018 56.995 58.000 0.022 0.000 0.970 117 F CB 1.299 40.348 39.000 0.083 0.000 1.385 117 F HN -0.108 nan 8.300 nan 0.000 0.489 118 V N 2.005 122.080 119.914 0.269 0.000 2.623 118 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 118 V C -0.958 175.244 176.094 0.180 0.000 1.054 118 V CA -0.806 61.564 62.300 0.118 0.000 0.882 118 V CB 1.799 33.667 31.823 0.075 0.000 1.002 118 V HN 0.792 nan 8.190 nan 0.000 0.424 119 V N 5.289 125.281 119.914 0.129 0.000 2.427 119 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 119 V C -0.193 175.931 176.094 0.050 0.000 1.034 119 V CA -0.574 61.779 62.300 0.088 0.000 0.893 119 V CB 1.886 33.760 31.823 0.084 0.000 0.982 119 V HN 0.590 nan 8.190 nan 0.000 0.452 120 V N 6.021 125.961 119.914 0.044 0.000 2.334 120 V HA 0.488 4.608 4.120 -0.000 0.000 0.281 120 V C 0.145 176.283 176.094 0.074 0.000 1.016 120 V CA -0.603 61.731 62.300 0.056 0.000 0.832 120 V CB 1.376 33.236 31.823 0.063 0.000 0.999 120 V HN 0.894 nan 8.190 nan 0.000 0.439 121 R N 3.849 124.393 120.500 0.072 0.000 2.445 121 R HA 0.400 4.739 4.340 -0.000 0.000 0.308 121 R C -0.152 176.232 176.300 0.141 0.000 0.961 121 R CA -0.598 55.554 56.100 0.087 0.000 0.862 121 R CB 1.399 31.731 30.300 0.053 0.000 1.144 121 R HN 0.673 nan 8.270 nan 0.000 0.447 122 E N 2.675 123.010 120.200 0.225 0.000 2.384 122 E HA 0.028 4.377 4.350 -0.000 0.000 0.266 122 E C -0.017 176.703 176.600 0.199 0.000 1.012 122 E CA 0.492 57.052 56.400 0.267 0.000 0.901 122 E CB 1.448 31.408 29.700 0.433 0.000 0.967 122 E HN 0.913 nan 8.360 nan 0.000 0.435 123 G N 2.063 110.984 108.800 0.201 0.000 2.850 123 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.211 123 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.211 123 G C 0.990 176.074 174.900 0.307 0.000 1.124 123 G CA 0.593 45.816 45.100 0.204 0.000 0.769 123 G HN 0.575 nan 8.290 nan 0.000 0.535 124 T N -1.725 112.999 114.554 0.284 0.000 3.043 124 T HA 0.362 4.712 4.350 -0.000 0.000 0.272 124 T C 0.567 175.295 174.700 0.047 0.000 0.990 124 T CA 0.240 62.506 62.100 0.277 0.000 0.897 124 T CB 0.367 69.386 68.868 0.252 0.000 1.111 124 T HN 0.542 nan 8.240 nan 0.000 0.529 125 E N 0.318 120.575 120.200 0.095 0.000 2.417 125 E HA 0.666 5.016 4.350 -0.000 0.000 0.200 125 E C 0.528 177.163 176.600 0.058 0.000 0.791 125 E CA -0.911 55.504 56.400 0.025 0.000 0.911 125 E CB 0.182 29.907 29.700 0.042 0.000 1.936 125 E HN 0.330 nan 8.360 nan 0.000 0.395 126 G N 0.159 108.988 108.800 0.050 0.000 2.593 126 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.237 126 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.237 126 G C -2.136 172.729 174.900 -0.059 0.000 1.312 126 G CA -0.146 44.967 45.100 0.021 0.000 0.896 126 G HN 0.487 nan 8.290 nan 0.000 0.574 127 P HA 0.144 nan 4.420 nan 0.000 0.234 127 P C 0.187 177.464 177.300 -0.039 0.000 1.167 127 P CA 1.060 64.017 63.100 -0.238 0.000 0.763 127 P CB 0.018 31.405 31.700 -0.521 0.000 0.835 128 Y N -0.549 119.772 120.300 0.035 0.000 2.631 128 Y HA 0.231 4.781 4.550 -0.000 0.000 0.361 128 Y C 1.176 177.170 175.900 0.157 0.000 0.941 128 Y CA -0.835 57.308 58.100 0.072 0.000 1.327 128 Y CB -0.822 37.680 38.460 0.071 0.000 1.299 128 Y HN -0.036 nan 8.280 nan 0.000 0.578 129 T N -4.647 110.038 114.554 0.218 0.000 3.044 129 T HA 0.384 4.733 4.350 -0.000 0.000 0.260 129 T C 1.501 176.263 174.700 0.104 0.000 1.019 129 T CA 0.272 62.442 62.100 0.117 0.000 0.921 129 T CB 0.224 69.003 68.868 -0.148 0.000 1.053 129 T HN 0.508 nan 8.240 nan 0.000 0.533 130 G N 1.831 110.704 108.800 0.123 0.000 2.137 130 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 130 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 130 G C -0.152 174.778 174.900 0.050 0.000 1.002 130 G CA -0.195 44.957 45.100 0.087 0.000 0.702 130 G HN 0.667 nan 8.290 nan 0.000 0.515 131 N N 1.100 119.823 118.700 0.039 0.000 2.422 131 N HA 0.562 5.301 4.740 -0.000 0.000 0.264 131 N C 0.734 176.258 175.510 0.023 0.000 1.063 131 N CA 1.623 54.683 53.050 0.017 0.000 0.959 131 N CB 0.945 39.433 38.487 0.002 0.000 1.087 131 N HN 1.289 nan 8.380 nan 0.000 0.483 132 G N 1.121 109.931 108.800 0.017 0.000 2.334 132 G HA2 0.409 4.369 3.960 -0.000 0.000 0.249 132 G HA3 0.409 4.369 3.960 -0.000 0.000 0.249 132 G C -0.727 174.182 174.900 0.015 0.000 1.327 132 G CA -0.094 45.016 45.100 0.017 0.000 0.979 132 G HN 0.861 nan 8.290 nan 0.000 0.471 133 G N -1.817 106.992 108.800 0.015 0.000 2.315 133 G HA2 0.799 4.759 3.960 -0.000 0.000 0.294 133 G HA3 0.799 4.759 3.960 -0.000 0.000 0.294 133 G C -0.914 173.994 174.900 0.012 0.000 1.300 133 G CA 1.089 46.197 45.100 0.013 0.000 0.843 133 G HN 2.440 nan 8.290 nan 0.000 0.527 134 A N -0.792 122.034 122.820 0.010 0.000 2.572 134 A HA 0.907 5.226 4.320 -0.000 0.000 0.295 134 A C -0.620 176.969 177.584 0.008 0.000 1.072 134 A CA -0.202 51.841 52.037 0.010 0.000 0.691 134 A CB 1.324 20.330 19.000 0.010 0.000 1.291 134 A HN 2.062 nan 8.150 nan 0.000 0.404 135 I N -2.188 118.387 120.570 0.008 0.000 2.740 135 I HA 0.775 4.945 4.170 -0.000 0.000 0.303 135 I C 0.337 176.458 176.117 0.007 0.000 1.044 135 I CA -1.070 60.234 61.300 0.007 0.000 1.064 135 I CB 1.883 39.887 38.000 0.006 0.000 1.249 135 I HN 0.814 nan 8.210 nan 0.000 0.433 136 R N 1.729 122.233 120.500 0.006 0.000 3.422 136 R HA -0.097 4.243 4.340 -0.000 0.000 0.267 136 R C -0.576 175.728 176.300 0.006 0.000 1.074 136 R CA 0.230 56.333 56.100 0.006 0.000 0.718 136 R CB -1.991 28.313 30.300 0.006 0.000 1.157 136 R HN 0.562 nan 8.270 nan 0.000 0.440 137 V N 0.233 120.151 119.914 0.007 0.000 2.763 137 V HA 0.185 4.304 4.120 -0.000 0.000 0.306 137 V C 1.841 177.939 176.094 0.007 0.000 1.059 137 V CA 1.753 64.058 62.300 0.007 0.000 1.138 137 V CB 1.295 33.123 31.823 0.007 0.000 0.940 137 V HN 0.809 nan 8.190 nan 0.000 0.489 138 G N 3.266 112.070 108.800 0.007 0.000 2.159 138 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 138 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 138 G C 0.243 175.146 174.900 0.006 0.000 0.977 138 G CA 0.466 45.569 45.100 0.006 0.000 0.652 138 G HN 1.323 nan 8.290 nan 0.000 0.531 139 T N -3.718 110.840 114.554 0.006 0.000 2.907 139 T HA 0.726 5.076 4.350 -0.000 0.000 0.290 139 T C -1.814 172.889 174.700 0.006 0.000 1.066 139 T CA -1.007 61.096 62.100 0.005 0.000 1.012 139 T CB 2.589 71.460 68.868 0.005 0.000 1.184 139 T HN -0.140 nan 8.240 nan 0.000 0.522 140 P HA 0.098 nan 4.420 nan 0.000 0.231 140 P C 0.627 177.931 177.300 0.006 0.000 1.158 140 P CA 0.449 63.552 63.100 0.006 0.000 0.763 140 P CB -0.029 31.674 31.700 0.005 0.000 0.805 141 N N -0.558 118.146 118.700 0.006 0.000 2.230 141 N HA 0.002 4.742 4.740 -0.000 0.000 0.202 141 N C 0.427 175.941 175.510 0.007 0.000 1.119 141 N CA 0.045 53.099 53.050 0.006 0.000 0.851 141 N CB 0.249 38.739 38.487 0.006 0.000 0.990 141 N HN 0.343 nan 8.380 nan 0.000 0.497 142 E N 1.325 121.530 120.200 0.007 0.000 2.414 142 E HA 0.114 4.463 4.350 -0.000 0.000 0.263 142 E C -0.894 175.711 176.600 0.009 0.000 1.000 142 E CA 0.127 56.532 56.400 0.008 0.000 0.914 142 E CB 0.679 30.384 29.700 0.008 0.000 0.948 142 E HN -0.186 nan 8.360 nan 0.000 0.444 143 V N 3.321 123.241 119.914 0.009 0.000 2.577 143 V HA 0.619 4.739 4.120 -0.000 0.000 0.303 143 V C -0.487 175.614 176.094 0.012 0.000 1.042 143 V CA -0.708 61.598 62.300 0.011 0.000 0.872 143 V CB 1.480 33.309 31.823 0.010 0.000 0.998 143 V HN 0.774 nan 8.190 nan 0.000 0.423 144 A N 3.273 126.101 122.820 0.014 0.000 2.343 144 A HA 0.923 5.242 4.320 -0.000 0.000 0.316 144 A C 0.018 177.613 177.584 0.018 0.000 1.104 144 A CA -0.492 51.554 52.037 0.015 0.000 0.768 144 A CB 1.471 20.481 19.000 0.016 0.000 1.213 144 A HN 0.918 nan 8.150 nan 0.000 0.456 145 T N 0.056 114.621 114.554 0.018 0.000 2.885 145 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 145 T C -0.858 173.857 174.700 0.025 0.000 1.019 145 T CA -0.781 61.331 62.100 0.020 0.000 1.010 145 T CB 1.789 70.666 68.868 0.016 0.000 1.022 145 T HN 0.527 nan 8.240 nan 0.000 0.466 146 E N 1.503 121.720 120.200 0.028 0.000 2.248 146 E HA 0.550 4.900 4.350 -0.000 0.000 0.267 146 E C -1.150 175.465 176.600 0.026 0.000 0.877 146 E CA -0.799 55.622 56.400 0.035 0.000 0.759 146 E CB 2.676 32.406 29.700 0.050 0.000 1.182 146 E HN 0.528 nan 8.360 nan 0.000 0.418 147 V N 1.591 121.519 119.914 0.023 0.000 2.448 147 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 147 V C 0.143 176.242 176.094 0.008 0.000 1.025 147 V CA -0.694 61.614 62.300 0.014 0.000 0.859 147 V CB 1.801 33.628 31.823 0.006 0.000 0.988 147 V HN 0.597 nan 8.190 nan 0.000 0.431 148 S N 4.495 120.199 115.700 0.007 0.000 2.438 148 S HA 0.589 5.058 4.470 -0.000 0.000 0.293 148 S C -0.596 174.020 174.600 0.027 0.000 1.141 148 S CA -0.445 57.754 58.200 -0.001 0.000 1.080 148 S CB 0.844 64.031 63.200 -0.023 0.000 0.978 148 S HN 0.500 nan 8.310 nan 0.000 0.479 149 V N 7.198 127.123 119.914 0.019 0.000 2.370 149 V HA 0.500 4.620 4.120 -0.000 0.000 0.283 149 V C -0.127 175.997 176.094 0.051 0.000 1.023 149 V CA -0.840 61.474 62.300 0.023 0.000 0.857 149 V CB 1.269 33.088 31.823 -0.007 0.000 0.985 149 V HN 0.862 nan 8.190 nan 0.000 0.443 150 N N 2.811 121.553 118.700 0.071 0.000 2.258 150 N HA 0.671 5.411 4.740 -0.000 0.000 0.299 150 N C -0.658 174.873 175.510 0.035 0.000 1.047 150 N CA -0.461 52.645 53.050 0.093 0.000 0.814 150 N CB 2.923 41.521 38.487 0.186 0.000 1.413 150 N HN 0.760 nan 8.380 nan 0.000 0.478 151 T N -2.816 111.737 114.554 -0.002 0.000 2.900 151 T HA 0.544 4.894 4.350 -0.000 0.000 0.295 151 T C 1.016 175.680 174.700 -0.061 0.000 1.044 151 T CA -0.736 61.364 62.100 -0.000 0.000 0.995 151 T CB 1.942 70.852 68.868 0.071 0.000 1.072 151 T HN 0.411 nan 8.240 nan 0.000 0.473 152 A N 1.988 124.783 122.820 -0.040 0.000 1.917 152 A HA 0.007 4.326 4.320 -0.000 0.000 0.219 152 A C 1.805 179.364 177.584 -0.041 0.000 1.182 152 A CA 1.777 53.773 52.037 -0.068 0.000 0.633 152 A CB -1.217 17.769 19.000 -0.024 0.000 0.819 152 A HN 0.923 nan 8.150 nan 0.000 0.448 153 F N 1.046 120.928 119.950 -0.113 0.000 2.043 153 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 153 F C 2.331 178.049 175.800 -0.138 0.000 1.121 153 F CA 2.044 59.978 58.000 -0.110 0.000 1.199 153 F CB -0.915 38.029 39.000 -0.093 0.000 0.968 153 F HN 0.176 nan 8.300 nan 0.000 0.478 154 G N -0.596 108.073 108.800 -0.218 0.000 2.403 154 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.216 154 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.216 154 G C 1.716 176.424 174.900 -0.319 0.000 1.154 154 G CA 0.892 45.788 45.100 -0.340 0.000 0.784 154 G HN 0.374 nan 8.290 nan 0.000 0.538 155 V N 0.506 120.198 119.914 -0.369 0.000 2.358 155 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 155 V C 2.752 178.574 176.094 -0.454 0.000 1.047 155 V CA 1.954 63.861 62.300 -0.655 0.000 1.035 155 V CB -0.414 30.789 31.823 -1.033 0.000 0.658 155 V HN 0.347 nan 8.190 nan 0.000 0.452 156 R N -0.167 120.147 120.500 -0.309 0.000 2.092 156 R HA -0.121 4.218 4.340 -0.000 0.000 0.231 156 R C 2.566 178.778 176.300 -0.147 0.000 1.119 156 R CA 1.303 57.293 56.100 -0.184 0.000 0.970 156 R CB -0.124 30.100 30.300 -0.127 0.000 0.864 156 R HN 0.440 nan 8.270 nan 0.000 0.440 157 R N -0.393 119.960 120.500 -0.244 0.000 2.083 157 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 157 R C 2.233 178.521 176.300 -0.021 0.000 1.137 157 R CA 1.760 57.742 56.100 -0.197 0.000 0.951 157 R CB -0.296 29.730 30.300 -0.457 0.000 0.851 157 R HN 0.110 nan 8.270 nan 0.000 0.434 158 V N 0.239 120.143 119.914 -0.016 0.000 2.453 158 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 158 V C 2.301 178.458 176.094 0.104 0.000 1.048 158 V CA 1.309 63.669 62.300 0.101 0.000 1.049 158 V CB -0.217 31.706 31.823 0.167 0.000 0.672 158 V HN 0.118 nan 8.190 nan 0.000 0.457 159 V N 0.461 120.409 119.914 0.056 0.000 2.358 159 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 159 V C 2.736 178.954 176.094 0.206 0.000 1.047 159 V CA 2.028 64.407 62.300 0.132 0.000 1.035 159 V CB -1.034 30.858 31.823 0.115 0.000 0.658 159 V HN 0.547 nan 8.190 nan 0.000 0.452 160 A N 0.063 122.974 122.820 0.153 0.000 1.902 160 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 160 A C 2.033 179.699 177.584 0.137 0.000 1.181 160 A CA 2.254 54.392 52.037 0.169 0.000 0.623 160 A CB -0.772 18.306 19.000 0.129 0.000 0.818 160 A HN 0.624 nan 8.150 nan 0.000 0.443 161 D N -0.332 120.139 120.400 0.119 0.000 2.123 161 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 161 D C 2.002 178.342 176.300 0.067 0.000 0.992 161 D CA 1.739 55.805 54.000 0.109 0.000 0.833 161 D CB -0.170 40.702 40.800 0.119 0.000 0.954 161 D HN 0.358 nan 8.370 nan 0.000 0.455 162 A N -0.758 122.083 122.820 0.035 0.000 1.933 162 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 162 A C 2.028 179.516 177.584 -0.160 0.000 1.175 162 A CA 0.922 52.928 52.037 -0.051 0.000 0.628 162 A CB -1.054 17.898 19.000 -0.081 0.000 0.814 162 A HN 0.333 nan 8.150 nan 0.000 0.444 163 F N 0.447 120.244 119.950 -0.255 0.000 2.171 163 F HA -0.124 4.402 4.527 -0.000 0.000 0.300 163 F C 2.532 178.044 175.800 -0.479 0.000 1.090 163 F CA 1.643 59.299 58.000 -0.572 0.000 1.293 163 F CB -0.110 38.124 39.000 -1.277 0.000 1.013 163 F HN 0.210 nan 8.300 nan 0.000 0.486 164 E N 0.078 120.244 120.200 -0.057 0.000 2.077 164 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 164 E C 2.377 179.042 176.600 0.109 0.000 0.989 164 E CA 1.018 57.500 56.400 0.138 0.000 0.800 164 E CB -0.322 29.485 29.700 0.178 0.000 0.746 164 E HN 0.428 nan 8.360 nan 0.000 0.452 165 R N 0.334 120.873 120.500 0.064 0.000 2.092 165 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 165 R C 2.368 178.704 176.300 0.059 0.000 1.119 165 R CA 1.017 57.156 56.100 0.066 0.000 0.970 165 R CB -0.273 30.060 30.300 0.056 0.000 0.864 165 R HN 0.081 nan 8.270 nan 0.000 0.440 166 A N 1.465 124.301 122.820 0.026 0.000 1.883 166 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 166 A C 2.140 179.781 177.584 0.095 0.000 1.186 166 A CA 1.558 53.619 52.037 0.040 0.000 0.624 166 A CB -0.542 18.444 19.000 -0.024 0.000 0.822 166 A HN 0.266 nan 8.150 nan 0.000 0.444 167 R N -0.332 120.249 120.500 0.135 0.000 2.105 167 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 167 R C 2.017 178.392 176.300 0.125 0.000 1.135 167 R CA 1.711 57.917 56.100 0.178 0.000 0.967 167 R CB -0.219 30.252 30.300 0.284 0.000 0.861 167 R HN 0.498 nan 8.270 nan 0.000 0.442 168 R N -0.545 120.019 120.500 0.106 0.000 2.307 168 R HA 0.063 4.402 4.340 -0.000 0.000 0.199 168 R C 1.159 177.498 176.300 0.065 0.000 1.000 168 R CA 0.500 56.646 56.100 0.076 0.000 1.023 168 R CB 0.252 30.594 30.300 0.071 0.000 0.908 168 R HN 0.234 nan 8.270 nan 0.000 0.473 169 R N -0.283 120.261 120.500 0.073 0.000 2.328 169 R HA 0.322 4.662 4.340 -0.000 0.000 0.114 169 R C 0.910 177.253 176.300 0.071 0.000 1.543 169 R CA -0.587 55.554 56.100 0.068 0.000 1.352 169 R CB 0.201 30.545 30.300 0.073 0.000 1.142 169 R HN -0.064 nan 8.270 nan 0.000 0.443 170 R N 1.393 121.941 120.500 0.081 0.000 2.507 170 R HA 0.225 4.565 4.340 -0.000 0.000 0.298 170 R C -0.467 175.900 176.300 0.111 0.000 0.999 170 R CA -0.027 56.121 56.100 0.081 0.000 1.082 170 R CB 0.348 30.686 30.300 0.064 0.000 1.246 170 R HN 0.394 nan 8.270 nan 0.000 0.553 171 K N 1.117 121.588 120.400 0.118 0.000 3.117 171 K HA -0.208 4.112 4.320 -0.000 0.000 0.269 171 K C -0.664 176.028 176.600 0.153 0.000 1.098 171 K CA 0.760 57.125 56.287 0.131 0.000 0.785 171 K CB -1.535 31.040 32.500 0.124 0.000 1.242 171 K HN 0.409 nan 8.250 nan 0.000 0.491 172 H N 0.374 119.467 119.070 0.038 0.000 2.609 172 H HA 0.442 4.998 4.556 -0.000 0.000 0.344 172 H C -1.492 173.825 175.328 -0.019 0.000 1.040 172 H CA -0.897 55.162 56.048 0.018 0.000 1.216 172 H CB 1.422 31.190 29.762 0.011 0.000 1.529 172 H HN 0.117 nan 8.280 nan 0.000 0.519 173 L N 4.597 125.606 121.223 -0.357 0.000 2.341 173 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 173 L C -0.706 175.992 176.870 -0.286 0.000 1.005 173 L CA -0.178 54.485 54.840 -0.295 0.000 0.818 173 L CB 1.919 43.650 42.059 -0.547 0.000 1.259 173 L HN 0.554 nan 8.230 nan 0.000 0.418 174 T N 5.919 120.429 114.554 -0.074 0.000 2.770 174 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 174 T C -0.617 174.045 174.700 -0.064 0.000 0.988 174 T CA -0.282 61.807 62.100 -0.018 0.000 0.957 174 T CB 0.911 69.867 68.868 0.147 0.000 0.930 174 T HN 0.512 nan 8.240 nan 0.000 0.443 175 L N 5.583 126.791 121.223 -0.026 0.000 2.331 175 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 175 L C -0.775 176.026 176.870 -0.116 0.000 1.106 175 L CA 0.019 54.880 54.840 0.034 0.000 0.824 175 L CB 0.567 42.782 42.059 0.260 0.000 1.142 175 L HN 0.407 nan 8.230 nan 0.000 0.443 176 V N 6.282 126.104 119.914 -0.155 0.000 2.444 176 V HA 0.560 4.679 4.120 -0.000 0.000 0.294 176 V C -0.209 175.787 176.094 -0.162 0.000 1.022 176 V CA -0.473 61.651 62.300 -0.293 0.000 0.850 176 V CB 1.076 32.712 31.823 -0.310 0.000 0.992 176 V HN 0.936 nan 8.190 nan 0.000 0.426 177 H N 3.993 122.927 119.070 -0.226 0.000 3.754 177 H HA 0.539 5.095 4.556 -0.000 0.000 0.335 177 H C -1.217 174.064 175.328 -0.077 0.000 1.601 177 H CA -0.729 55.278 56.048 -0.068 0.000 1.145 177 H CB 2.028 31.866 29.762 0.126 0.000 1.638 177 H HN 0.440 nan 8.280 nan 0.000 0.765 178 K N 1.167 121.809 120.400 0.404 0.000 3.098 178 K HA 0.184 4.504 4.320 -0.000 0.000 0.170 178 K C 0.121 176.929 176.600 0.346 0.000 1.106 178 K CA 0.367 56.797 56.287 0.238 0.000 0.864 178 K CB -0.130 32.370 32.500 0.000 0.000 1.047 178 K HN 0.587 nan 8.250 nan 0.000 0.609 179 T N -1.696 113.125 114.554 0.445 0.000 3.085 179 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 179 T C 1.272 176.025 174.700 0.087 0.000 1.127 179 T CA 0.969 63.181 62.100 0.188 0.000 1.103 179 T CB -0.302 68.535 68.868 -0.052 0.000 0.921 179 T HN 0.417 nan 8.240 nan 0.000 0.510 180 N N 1.168 119.927 118.700 0.098 0.000 2.409 180 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 180 N C 1.401 176.884 175.510 -0.044 0.000 1.032 180 N CA 0.505 53.558 53.050 0.005 0.000 0.898 180 N CB -0.344 38.136 38.487 -0.013 0.000 0.971 180 N HN 0.434 nan 8.380 nan 0.000 0.441 181 V N 0.025 119.918 119.914 -0.034 0.000 3.151 181 V HA 0.253 4.373 4.120 -0.000 0.000 0.241 181 V C 0.851 176.945 176.094 -0.001 0.000 1.173 181 V CA 0.123 62.407 62.300 -0.027 0.000 1.154 181 V CB 0.338 32.146 31.823 -0.025 0.000 0.898 181 V HN 0.092 nan 8.190 nan 0.000 0.473 182 L N 2.130 123.395 121.223 0.071 0.000 2.407 182 L HA 0.222 4.562 4.340 -0.000 0.000 0.261 182 L C 1.665 178.546 176.870 0.019 0.000 1.108 182 L CA 0.120 55.028 54.840 0.114 0.000 0.995 182 L CB 0.769 43.003 42.059 0.293 0.000 1.349 182 L HN 0.353 nan 8.230 nan 0.000 0.423 183 T N -2.636 111.782 114.554 -0.227 0.000 3.023 183 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 183 T C 1.393 175.876 174.700 -0.362 0.000 1.093 183 T CA 0.776 62.661 62.100 -0.359 0.000 1.129 183 T CB -0.127 68.421 68.868 -0.533 0.000 0.899 183 T HN 0.255 nan 8.240 nan 0.000 0.491 184 F N 2.272 122.262 119.950 0.067 0.000 2.147 184 F HA 0.472 4.999 4.527 -0.000 0.000 0.291 184 F C 2.994 178.840 175.800 0.076 0.000 1.093 184 F CA 0.310 58.344 58.000 0.056 0.000 1.263 184 F CB -1.243 37.787 39.000 0.049 0.000 1.036 184 F HN 0.229 nan 8.300 nan 0.000 0.481 185 A N 0.509 123.510 122.820 0.301 0.000 1.930 185 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 185 A C 2.510 180.194 177.584 0.167 0.000 1.175 185 A CA 1.752 53.970 52.037 0.302 0.000 0.627 185 A CB -1.608 17.631 19.000 0.397 0.000 0.815 185 A HN 0.411 nan 8.150 nan 0.000 0.443 186 G N -0.502 108.315 108.800 0.029 0.000 2.421 186 G HA2 0.040 3.999 3.960 -0.000 0.000 0.216 186 G HA3 0.040 3.999 3.960 -0.000 0.000 0.216 186 G C 1.538 176.399 174.900 -0.064 0.000 1.171 186 G CA 1.200 46.195 45.100 -0.175 0.000 0.775 186 G HN 0.688 nan 8.290 nan 0.000 0.543 187 G N 0.754 109.542 108.800 -0.019 0.000 2.422 187 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 187 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 187 G C 1.747 176.660 174.900 0.022 0.000 1.146 187 G CA 1.085 46.181 45.100 -0.008 0.000 0.769 187 G HN 0.421 nan 8.290 nan 0.000 0.547 188 L N -0.707 120.546 121.223 0.050 0.000 2.017 188 L HA 0.102 4.441 4.340 -0.000 0.000 0.208 188 L C 2.468 179.317 176.870 -0.034 0.000 1.073 188 L CA 1.501 56.341 54.840 0.001 0.000 0.745 188 L CB -0.698 41.355 42.059 -0.011 0.000 0.894 188 L HN 0.366 nan 8.230 nan 0.000 0.432 189 W N -0.355 120.884 121.300 -0.102 0.000 2.358 189 W HA -0.138 4.522 4.660 -0.000 0.000 0.303 189 W C 2.489 178.982 176.519 -0.043 0.000 1.208 189 W CA 1.526 58.823 57.345 -0.080 0.000 1.274 189 W CB -0.307 29.035 29.460 -0.197 0.000 1.138 189 W HN 0.096 nan 8.180 nan 0.000 0.515 190 L N -0.288 121.022 121.223 0.145 0.000 2.017 190 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 190 L C 2.575 179.480 176.870 0.058 0.000 1.073 190 L CA 1.497 56.375 54.840 0.064 0.000 0.745 190 L CB -0.784 41.245 42.059 -0.049 0.000 0.894 190 L HN -0.068 nan 8.230 nan 0.000 0.432 191 R N -0.890 119.627 120.500 0.028 0.000 2.096 191 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 191 R C 2.259 178.572 176.300 0.022 0.000 1.127 191 R CA 1.843 57.953 56.100 0.017 0.000 0.968 191 R CB -0.493 29.808 30.300 0.002 0.000 0.861 191 R HN 0.353 nan 8.270 nan 0.000 0.440 192 T N 0.489 115.046 114.554 0.004 0.000 2.777 192 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 192 T C 1.952 176.699 174.700 0.079 0.000 1.040 192 T CA 1.137 63.229 62.100 -0.013 0.000 1.141 192 T CB -0.116 68.673 68.868 -0.133 0.000 0.868 192 T HN -0.010 nan 8.240 nan 0.000 0.444 193 V N 1.988 121.993 119.914 0.152 0.000 2.343 193 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 193 V C 2.353 178.606 176.094 0.265 0.000 1.051 193 V CA 1.726 64.201 62.300 0.292 0.000 1.036 193 V CB -0.531 31.456 31.823 0.273 0.000 0.654 193 V HN 0.407 nan 8.190 nan 0.000 0.451 194 D N -0.241 120.247 120.400 0.148 0.000 2.117 194 D HA -0.147 4.492 4.640 -0.000 0.000 0.197 194 D C 2.249 178.578 176.300 0.049 0.000 0.987 194 D CA 1.279 55.338 54.000 0.098 0.000 0.829 194 D CB -0.103 40.732 40.800 0.058 0.000 0.961 194 D HN 0.558 nan 8.370 nan 0.000 0.460 195 E N 0.023 120.242 120.200 0.032 0.000 2.047 195 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 195 E C 2.248 178.828 176.600 -0.034 0.000 0.987 195 E CA 0.545 56.944 56.400 -0.002 0.000 0.799 195 E CB 0.114 29.811 29.700 -0.004 0.000 0.752 195 E HN 0.038 nan 8.360 nan 0.000 0.449 196 V N 0.811 120.708 119.914 -0.029 0.000 2.515 196 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 196 V C 2.257 178.144 176.094 -0.344 0.000 1.058 196 V CA 1.785 64.024 62.300 -0.102 0.000 1.064 196 V CB -0.731 31.083 31.823 -0.014 0.000 0.675 196 V HN 0.421 nan 8.190 nan 0.000 0.461 197 G N -0.427 108.127 108.800 -0.409 0.000 2.470 197 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 197 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 197 G C 1.388 176.177 174.900 -0.184 0.000 1.121 197 G CA 0.673 45.472 45.100 -0.503 0.000 0.766 197 G HN 0.578 nan 8.290 nan 0.000 0.553 198 E N -0.712 119.421 120.200 -0.113 0.000 2.204 198 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 198 E C 1.979 178.511 176.600 -0.114 0.000 0.990 198 E CA 0.645 57.000 56.400 -0.076 0.000 0.821 198 E CB -0.105 29.562 29.700 -0.054 0.000 0.750 198 E HN 0.427 nan 8.360 nan 0.000 0.477 199 C N -0.105 119.093 119.300 -0.171 0.000 2.626 199 C HA 0.062 4.522 4.460 -0.000 0.000 0.266 199 C C 0.247 174.912 174.990 -0.543 0.000 1.317 199 C CA -0.203 58.635 59.018 -0.300 0.000 1.716 199 C CB -0.967 26.585 27.740 -0.313 0.000 1.819 199 C HN 0.317 nan 8.230 nan 0.000 0.578 200 Y N 0.813 120.972 120.300 -0.236 0.000 2.553 200 Y HA 0.250 4.800 4.550 -0.000 0.000 0.369 200 Y C -1.503 174.365 175.900 -0.054 0.000 0.964 200 Y CA -1.845 56.167 58.100 -0.146 0.000 1.156 200 Y CB 0.137 38.466 38.460 -0.218 0.000 1.218 200 Y HN 0.201 nan 8.280 nan 0.000 0.630 201 P HA -0.140 nan 4.420 nan 0.000 0.228 201 P C 0.594 177.940 177.300 0.077 0.000 1.151 201 P CA 1.337 64.462 63.100 0.042 0.000 0.770 201 P CB 0.365 32.066 31.700 0.002 0.000 0.786 202 D N -0.789 119.674 120.400 0.105 0.000 2.348 202 D HA -0.000 4.639 4.640 -0.000 0.000 0.211 202 D C 0.458 176.848 176.300 0.150 0.000 0.998 202 D CA 0.133 54.200 54.000 0.112 0.000 0.873 202 D CB -0.289 40.575 40.800 0.105 0.000 0.925 202 D HN 0.027 nan 8.370 nan 0.000 0.524 203 V N 1.205 121.245 119.914 0.210 0.000 2.370 203 V HA 0.149 4.268 4.120 -0.000 0.000 0.283 203 V C 0.137 176.325 176.094 0.156 0.000 1.023 203 V CA -0.980 61.451 62.300 0.218 0.000 0.857 203 V CB 1.633 33.671 31.823 0.357 0.000 0.985 203 V HN 0.052 nan 8.190 nan 0.000 0.443 204 E N 3.829 124.070 120.200 0.068 0.000 2.338 204 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 204 E C -1.197 175.290 176.600 -0.188 0.000 1.029 204 E CA -0.314 56.083 56.400 -0.007 0.000 0.872 204 E CB 1.363 31.097 29.700 0.056 0.000 1.015 204 E HN 0.484 nan 8.360 nan 0.000 0.417 205 V N 3.240 123.089 119.914 -0.108 0.000 2.495 205 V HA 0.685 4.804 4.120 -0.000 0.000 0.298 205 V C -0.126 175.893 176.094 -0.125 0.000 1.031 205 V CA -0.534 61.679 62.300 -0.145 0.000 0.871 205 V CB 1.257 33.109 31.823 0.048 0.000 0.988 205 V HN 0.824 nan 8.190 nan 0.000 0.432 206 A N 3.938 126.665 122.820 -0.156 0.000 2.386 206 A HA 0.896 5.216 4.320 -0.000 0.000 0.308 206 A C -1.749 175.870 177.584 0.058 0.000 1.128 206 A CA -0.613 51.423 52.037 -0.001 0.000 0.789 206 A CB 1.699 20.747 19.000 0.081 0.000 1.325 206 A HN 0.917 nan 8.150 nan 0.000 0.437 207 Y N 0.355 120.644 120.300 -0.020 0.000 2.425 207 Y HA 0.617 5.167 4.550 -0.000 0.000 0.344 207 Y C -0.519 175.344 175.900 -0.062 0.000 0.969 207 Y CA -0.344 57.732 58.100 -0.039 0.000 1.052 207 Y CB 1.721 40.148 38.460 -0.056 0.000 1.215 207 Y HN 0.715 nan 8.280 nan 0.000 0.451 208 Q N 4.406 123.496 119.800 -1.183 0.000 2.359 208 Q HA 0.285 4.625 4.340 -0.000 0.000 0.274 208 Q C -1.224 174.117 176.000 -1.099 0.000 1.074 208 Q CA -1.194 54.067 55.803 -0.905 0.000 0.810 208 Q CB 1.996 30.549 28.738 -0.307 0.000 1.342 208 Q HN 0.694 nan 8.270 nan 0.000 0.427 209 H N 1.045 119.807 119.070 -0.513 0.000 2.852 209 H HA -0.059 4.497 4.556 -0.000 0.000 0.362 209 H C 1.135 176.236 175.328 -0.378 0.000 1.122 209 H CA 0.165 56.029 56.048 -0.306 0.000 1.419 209 H CB 1.002 30.698 29.762 -0.109 0.000 1.401 209 H HN 0.486 nan 8.280 nan 0.000 0.609 210 V N 2.358 122.048 119.914 -0.374 0.000 2.407 210 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 210 V C 1.665 177.585 176.094 -0.290 0.000 1.055 210 V CA 2.421 64.422 62.300 -0.498 0.000 1.049 210 V CB -0.279 30.920 31.823 -1.041 0.000 0.662 210 V HN 0.842 nan 8.190 nan 0.000 0.455 211 D N 0.783 121.053 120.400 -0.218 0.000 2.117 211 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 211 D C 2.107 178.329 176.300 -0.130 0.000 0.982 211 D CA 1.656 55.570 54.000 -0.143 0.000 0.828 211 D CB -0.772 39.961 40.800 -0.113 0.000 0.967 211 D HN 0.515 nan 8.370 nan 0.000 0.464 212 A N 1.400 124.148 122.820 -0.120 0.000 1.877 212 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 212 A C 2.491 179.971 177.584 -0.174 0.000 1.186 212 A CA 2.555 54.490 52.037 -0.170 0.000 0.620 212 A CB -1.000 17.927 19.000 -0.122 0.000 0.822 212 A HN 0.363 nan 8.150 nan 0.000 0.443 213 A N -1.266 121.502 122.820 -0.087 0.000 1.933 213 A HA -0.075 4.244 4.320 -0.000 0.000 0.218 213 A C 2.283 179.884 177.584 0.028 0.000 1.175 213 A CA 2.263 54.334 52.037 0.056 0.000 0.628 213 A CB -1.239 17.698 19.000 -0.105 0.000 0.814 213 A HN 0.425 nan 8.150 nan 0.000 0.444 214 T N 0.319 114.828 114.554 -0.075 0.000 2.652 214 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 214 T C 1.781 176.471 174.700 -0.018 0.000 1.039 214 T CA 1.717 63.784 62.100 -0.055 0.000 1.153 214 T CB -0.412 68.411 68.868 -0.076 0.000 0.863 214 T HN 0.437 nan 8.240 nan 0.000 0.428 215 I N 0.040 120.565 120.570 -0.074 0.000 2.226 215 I HA -0.203 3.966 4.170 -0.000 0.000 0.245 215 I C 2.262 178.374 176.117 -0.009 0.000 1.100 215 I CA 1.562 62.810 61.300 -0.086 0.000 1.374 215 I CB -0.353 37.530 38.000 -0.194 0.000 1.057 215 I HN 0.421 nan 8.210 nan 0.000 0.413 216 H N -0.703 118.385 119.070 0.029 0.000 2.491 216 H HA -0.096 4.459 4.556 -0.000 0.000 0.290 216 H C 2.268 177.665 175.328 0.116 0.000 1.050 216 H CA 0.720 56.779 56.048 0.018 0.000 1.309 216 H CB 0.122 29.857 29.762 -0.045 0.000 1.392 216 H HN 0.276 nan 8.280 nan 0.000 0.554 217 M N 0.119 119.905 119.600 0.311 0.000 2.296 217 M HA -0.146 4.334 4.480 -0.000 0.000 0.265 217 M C 1.071 177.477 176.300 0.176 0.000 1.064 217 M CA 0.993 56.448 55.300 0.259 0.000 1.109 217 M CB 0.302 32.972 32.600 0.117 0.000 1.396 217 M HN 0.261 nan 8.290 nan 0.000 0.430 218 I N -0.915 119.727 120.570 0.121 0.000 2.494 218 I HA -0.096 4.073 4.170 -0.000 0.000 0.250 218 I C 2.428 178.588 176.117 0.072 0.000 1.112 218 I CA 1.582 62.931 61.300 0.082 0.000 1.438 218 I CB -1.700 36.329 38.000 0.048 0.000 1.111 218 I HN 0.358 nan 8.210 nan 0.000 0.431 219 T N -3.152 111.452 114.554 0.083 0.000 3.015 219 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 219 T C 0.728 175.452 174.700 0.039 0.000 1.057 219 T CA 0.299 62.437 62.100 0.063 0.000 1.066 219 T CB 0.299 69.212 68.868 0.076 0.000 0.959 219 T HN 0.079 nan 8.240 nan 0.000 0.488 220 D N 1.539 121.954 120.400 0.026 0.000 3.100 220 D HA 0.277 4.917 4.640 -0.000 0.000 0.350 220 D C -2.009 174.195 176.300 -0.160 0.000 1.310 220 D CA -1.636 52.300 54.000 -0.106 0.000 0.741 220 D CB 1.002 41.655 40.800 -0.245 0.000 1.248 220 D HN 0.053 nan 8.370 nan 0.000 0.527 221 P HA -0.004 nan 4.420 nan 0.000 0.225 221 P C 1.462 178.792 177.300 0.050 0.000 1.148 221 P CA 0.591 63.761 63.100 0.117 0.000 0.779 221 P CB 0.199 32.057 31.700 0.264 0.000 0.780 222 G N 1.340 110.111 108.800 -0.047 0.000 2.679 222 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.212 222 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.212 222 G C 1.642 176.419 174.900 -0.205 0.000 1.137 222 G CA 0.057 45.120 45.100 -0.062 0.000 0.787 222 G HN 0.394 nan 8.290 nan 0.000 0.534 223 R N -0.990 119.247 120.500 -0.439 0.000 2.280 223 R HA 0.146 4.486 4.340 -0.000 0.000 0.207 223 R C -0.164 175.740 176.300 -0.661 0.000 1.043 223 R CA 0.090 55.807 56.100 -0.638 0.000 1.006 223 R CB -0.266 29.497 30.300 -0.896 0.000 0.885 223 R HN 0.196 nan 8.270 nan 0.000 0.467 224 F N 0.687 120.480 119.950 -0.261 0.000 2.399 224 F HA 0.262 4.789 4.527 -0.000 0.000 0.334 224 F C 0.862 176.628 175.800 -0.057 0.000 1.097 224 F CA -1.279 56.571 58.000 -0.250 0.000 1.076 224 F CB 1.582 40.219 39.000 -0.605 0.000 1.162 224 F HN -0.120 nan 8.300 nan 0.000 0.495 225 D N 0.682 121.223 120.400 0.236 0.000 3.136 225 D HA 0.169 4.808 4.640 -0.000 0.000 0.254 225 D C -0.716 175.720 176.300 0.226 0.000 1.563 225 D CA 0.758 54.888 54.000 0.215 0.000 1.225 225 D CB 0.372 41.278 40.800 0.177 0.000 1.079 225 D HN 0.104 nan 8.370 nan 0.000 0.314 226 V N 1.947 121.964 119.914 0.171 0.000 2.459 226 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 226 V C -0.030 176.091 176.094 0.046 0.000 1.029 226 V CA -0.678 61.680 62.300 0.097 0.000 0.874 226 V CB 1.774 33.608 31.823 0.019 0.000 0.985 226 V HN 0.168 nan 8.190 nan 0.000 0.438 227 I N 4.441 125.014 120.570 0.006 0.000 2.404 227 I HA 0.556 4.725 4.170 -0.000 0.000 0.293 227 I C -0.574 175.511 176.117 -0.054 0.000 0.992 227 I CA -0.745 60.502 61.300 -0.088 0.000 1.149 227 I CB 2.047 39.903 38.000 -0.239 0.000 1.315 227 I HN 0.368 nan 8.210 nan 0.000 0.446 228 V N 5.708 125.588 119.914 -0.057 0.000 2.680 228 V HA 0.765 4.885 4.120 -0.000 0.000 0.309 228 V C -0.432 175.633 176.094 -0.050 0.000 1.052 228 V CA 0.162 62.470 62.300 0.013 0.000 0.908 228 V CB 2.192 34.069 31.823 0.090 0.000 1.001 228 V HN 0.908 nan 8.190 nan 0.000 0.431 229 T N 3.057 117.561 114.554 -0.084 0.000 2.661 229 T HA 0.354 4.704 4.350 -0.000 0.000 0.305 229 T C -1.720 172.771 174.700 -0.348 0.000 1.441 229 T CA -0.099 61.801 62.100 -0.334 0.000 0.999 229 T CB 1.592 70.357 68.868 -0.172 0.000 1.650 229 T HN 0.975 nan 8.240 nan 0.000 0.489 230 D N 0.539 120.678 120.400 -0.434 0.000 2.506 230 D HA 0.273 4.912 4.640 -0.000 0.000 0.272 230 D C 1.034 177.283 176.300 -0.086 0.000 1.214 230 D CA -0.492 53.401 54.000 -0.179 0.000 1.067 230 D CB 0.294 40.938 40.800 -0.259 0.000 1.117 230 D HN 0.559 nan 8.370 nan 0.000 0.578 231 N N -0.583 118.090 118.700 -0.046 0.000 2.142 231 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 231 N C 1.923 177.328 175.510 -0.175 0.000 1.023 231 N CA 0.636 53.661 53.050 -0.041 0.000 0.852 231 N CB -0.023 38.476 38.487 0.021 0.000 0.998 231 N HN 0.515 nan 8.380 nan 0.000 0.424 232 L N -0.103 120.828 121.223 -0.487 0.000 2.023 232 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 232 L C 1.974 178.670 176.870 -0.291 0.000 1.073 232 L CA 1.136 55.587 54.840 -0.648 0.000 0.745 232 L CB -0.409 41.039 42.059 -1.019 0.000 0.900 232 L HN -0.017 nan 8.230 nan 0.000 0.435 233 F N 0.554 120.361 119.950 -0.238 0.000 2.171 233 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 233 F C 2.532 178.249 175.800 -0.138 0.000 1.090 233 F CA 0.943 58.821 58.000 -0.202 0.000 1.293 233 F CB -1.647 37.175 39.000 -0.296 0.000 1.013 233 F HN 0.140 nan 8.300 nan 0.000 0.486 234 G N -0.624 108.202 108.800 0.045 0.000 2.432 234 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 234 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 234 G C 1.342 176.270 174.900 0.046 0.000 1.135 234 G CA 1.124 46.240 45.100 0.027 0.000 0.767 234 G HN 0.367 nan 8.290 nan 0.000 0.550 235 D N 0.413 120.854 120.400 0.069 0.000 2.123 235 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 235 D C 2.403 178.752 176.300 0.082 0.000 0.992 235 D CA 0.908 54.969 54.000 0.102 0.000 0.833 235 D CB -0.166 40.763 40.800 0.215 0.000 0.954 235 D HN 0.390 nan 8.370 nan 0.000 0.455 236 I N 0.099 120.722 120.570 0.088 0.000 2.277 236 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 236 I C 2.307 178.449 176.117 0.041 0.000 1.094 236 I CA 0.805 62.146 61.300 0.068 0.000 1.393 236 I CB -0.316 37.735 38.000 0.085 0.000 1.078 236 I HN 0.162 nan 8.210 nan 0.000 0.417 237 I N -0.873 119.713 120.570 0.026 0.000 2.761 237 I HA -0.131 4.038 4.170 -0.000 0.000 0.261 237 I C 2.374 178.510 176.117 0.031 0.000 1.198 237 I CA 1.514 62.812 61.300 -0.004 0.000 1.482 237 I CB -1.058 36.895 38.000 -0.078 0.000 1.100 237 I HN 0.179 nan 8.210 nan 0.000 0.445 238 T N -2.233 112.342 114.554 0.036 0.000 2.904 238 T HA -0.084 4.265 4.350 -0.000 0.000 0.267 238 T C 1.496 176.216 174.700 0.033 0.000 1.059 238 T CA 1.348 63.473 62.100 0.041 0.000 1.137 238 T CB -0.609 68.274 68.868 0.024 0.000 0.879 238 T HN 0.317 nan 8.240 nan 0.000 0.467 239 D N 1.034 121.453 120.400 0.033 0.000 2.117 239 D HA 0.042 4.681 4.640 -0.000 0.000 0.198 239 D C 1.931 178.254 176.300 0.038 0.000 0.982 239 D CA 0.403 54.421 54.000 0.030 0.000 0.828 239 D CB -0.488 40.329 40.800 0.028 0.000 0.967 239 D HN 0.241 nan 8.370 nan 0.000 0.464 240 L N 0.841 122.092 121.223 0.045 0.000 2.042 240 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 240 L C 2.041 178.964 176.870 0.089 0.000 1.076 240 L CA 1.728 56.602 54.840 0.057 0.000 0.749 240 L CB -0.851 41.236 42.059 0.047 0.000 0.893 240 L HN -0.010 nan 8.230 nan 0.000 0.432 241 A N -0.557 122.334 122.820 0.119 0.000 1.877 241 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 241 A C 2.478 180.069 177.584 0.012 0.000 1.186 241 A CA 1.984 54.117 52.037 0.160 0.000 0.620 241 A CB -1.264 17.829 19.000 0.155 0.000 0.822 241 A HN 0.569 nan 8.150 nan 0.000 0.443 242 A N -0.030 122.789 122.820 -0.001 0.000 1.892 242 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 242 A C 2.551 180.143 177.584 0.012 0.000 1.188 242 A CA 2.597 54.629 52.037 -0.009 0.000 0.631 242 A CB -1.210 17.794 19.000 0.007 0.000 0.822 242 A HN 1.186 nan 8.150 nan 0.000 0.447 243 A N -0.218 122.620 122.820 0.030 0.000 1.908 243 A HA -0.056 4.263 4.320 -0.000 0.000 0.218 243 A C 2.290 179.896 177.584 0.036 0.000 1.181 243 A CA 2.441 54.497 52.037 0.033 0.000 0.627 243 A CB -1.266 17.755 19.000 0.035 0.000 0.818 243 A HN 1.246 nan 8.150 nan 0.000 0.445 244 V N -4.081 115.864 119.914 0.051 0.000 3.041 244 V HA -0.096 4.024 4.120 -0.000 0.000 0.260 244 V C 1.795 177.909 176.094 0.034 0.000 1.105 244 V CA 1.436 63.771 62.300 0.059 0.000 1.125 244 V CB -1.374 30.513 31.823 0.106 0.000 0.730 244 V HN 0.490 nan 8.190 nan 0.000 0.479 245 C N 1.724 121.025 119.300 0.002 0.000 2.625 245 C HA 0.677 5.136 4.460 -0.000 0.000 0.285 245 C C 1.968 176.964 174.990 0.011 0.000 1.279 245 C CA 0.432 59.433 59.018 -0.028 0.000 1.698 245 C CB -1.319 26.360 27.740 -0.103 0.000 1.821 245 C HN 1.003 nan 8.230 nan 0.000 0.600 246 G N -0.219 108.594 108.800 0.023 0.000 2.179 246 G HA2 0.293 4.253 3.960 -0.000 0.000 0.220 246 G HA3 0.293 4.253 3.960 -0.000 0.000 0.220 246 G C 0.354 175.275 174.900 0.035 0.000 0.990 246 G CA -0.144 44.975 45.100 0.032 0.000 0.646 246 G HN 1.559 nan 8.290 nan 0.000 0.517 247 G N -1.040 107.781 108.800 0.034 0.000 2.392 247 G HA2 0.324 4.284 3.960 -0.000 0.000 0.677 247 G HA3 0.324 4.284 3.960 -0.000 0.000 0.677 247 G C 0.738 175.666 174.900 0.046 0.000 1.334 247 G CA -0.019 45.103 45.100 0.036 0.000 0.961 247 G HN 1.512 nan 8.290 nan 0.000 0.616 248 I N -1.280 119.321 120.570 0.051 0.000 2.756 248 I HA 0.187 4.357 4.170 -0.000 0.000 0.262 248 I C 2.035 178.222 176.117 0.117 0.000 1.225 248 I CA 1.656 62.996 61.300 0.066 0.000 1.472 248 I CB -0.388 37.650 38.000 0.062 0.000 1.094 248 I HN 0.708 nan 8.210 nan 0.000 0.454 249 G N 1.906 110.771 108.800 0.109 0.000 2.535 249 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.218 249 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.218 249 G C 1.367 176.346 174.900 0.132 0.000 1.122 249 G CA 0.361 45.534 45.100 0.121 0.000 0.769 249 G HN 0.484 nan 8.290 nan 0.000 0.549 250 L N 0.153 121.439 121.223 0.105 0.000 3.122 250 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 250 L C 0.666 177.598 176.870 0.102 0.000 1.222 250 L CA -0.443 54.460 54.840 0.104 0.000 1.028 250 L CB 0.693 42.812 42.059 0.100 0.000 1.386 250 L HN 0.169 nan 8.230 nan 0.000 0.578 251 A N 0.377 123.247 122.820 0.083 0.000 2.350 251 A HA 0.880 5.200 4.320 -0.000 0.000 0.324 251 A C -0.363 177.241 177.584 0.033 0.000 1.118 251 A CA -0.273 51.794 52.037 0.049 0.000 0.783 251 A CB 1.320 20.332 19.000 0.020 0.000 1.236 251 A HN 0.148 nan 8.150 nan 0.000 0.457 252 A N 0.805 123.644 122.820 0.031 0.000 2.322 252 A HA 0.885 5.204 4.320 -0.000 0.000 0.327 252 A C -0.061 177.530 177.584 0.012 0.000 1.134 252 A CA -0.391 51.660 52.037 0.024 0.000 0.831 252 A CB 1.436 20.471 19.000 0.058 0.000 1.288 252 A HN 1.549 nan 8.150 nan 0.000 0.472 253 S N -0.538 115.164 115.700 0.003 0.000 2.571 253 S HA 0.658 5.128 4.470 -0.000 0.000 0.284 253 S C -0.237 174.316 174.600 -0.078 0.000 1.128 253 S CA 0.105 58.281 58.200 -0.041 0.000 0.970 253 S CB 1.167 64.319 63.200 -0.080 0.000 1.039 253 S HN 1.610 nan 8.310 nan 0.000 0.485 254 G N 2.841 111.560 108.800 -0.134 0.000 2.388 254 G HA2 0.480 4.440 3.960 -0.000 0.000 0.330 254 G HA3 0.480 4.440 3.960 -0.000 0.000 0.330 254 G C -1.041 173.540 174.900 -0.531 0.000 1.142 254 G CA -0.608 44.202 45.100 -0.484 0.000 0.908 254 G HN 0.674 nan 8.290 nan 0.000 0.473 255 N N 1.638 119.838 118.700 -0.834 0.000 2.564 255 N HA 0.355 5.095 4.740 -0.000 0.000 0.248 255 N C -0.958 173.932 175.510 -1.034 0.000 0.986 255 N CA -0.170 52.452 53.050 -0.713 0.000 0.921 255 N CB 1.959 40.100 38.487 -0.577 0.000 1.136 255 N HN 0.328 nan 8.380 nan 0.000 0.509 256 I N 0.764 120.965 120.570 -0.616 0.000 2.433 256 I HA 0.142 4.311 4.170 -0.000 0.000 0.292 256 I C -0.190 175.692 176.117 -0.392 0.000 1.001 256 I CA -0.806 60.166 61.300 -0.547 0.000 1.119 256 I CB 2.146 39.908 38.000 -0.396 0.000 1.289 256 I HN 0.203 nan 8.210 nan 0.000 0.438 257 D N 5.521 125.808 120.400 -0.187 0.000 2.411 257 D HA 0.305 4.944 4.640 -0.000 0.000 0.225 257 D C 0.793 177.103 176.300 0.017 0.000 1.156 257 D CA -0.271 53.655 54.000 -0.124 0.000 0.874 257 D CB 1.674 42.564 40.800 0.150 0.000 1.034 257 D HN 0.628 nan 8.370 nan 0.000 0.502 258 A N 2.887 125.698 122.820 -0.015 0.000 2.172 258 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 258 A C 1.932 179.659 177.584 0.239 0.000 1.154 258 A CA 1.556 53.718 52.037 0.207 0.000 0.701 258 A CB -0.561 18.577 19.000 0.230 0.000 0.789 258 A HN 0.622 nan 8.150 nan 0.000 0.465 259 T N -4.170 110.543 114.554 0.264 0.000 3.067 259 T HA 0.036 4.386 4.350 -0.000 0.000 0.261 259 T C 1.007 175.804 174.700 0.162 0.000 1.110 259 T CA 0.650 62.864 62.100 0.190 0.000 1.113 259 T CB -0.314 68.661 68.868 0.178 0.000 0.917 259 T HN 0.601 nan 8.240 nan 0.000 0.499 260 R N -0.588 120.025 120.500 0.189 0.000 3.963 260 R HA -0.207 4.133 4.340 -0.000 0.000 0.394 260 R C 1.585 177.971 176.300 0.143 0.000 1.131 260 R CA 0.535 56.741 56.100 0.176 0.000 1.059 260 R CB -2.266 28.112 30.300 0.131 0.000 1.614 260 R HN 0.564 nan 8.270 nan 0.000 0.546 261 A N 0.764 123.667 122.820 0.138 0.000 1.902 261 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 261 A C 0.877 178.524 177.584 0.105 0.000 1.181 261 A CA 1.078 53.181 52.037 0.110 0.000 0.623 261 A CB -0.012 19.052 19.000 0.106 0.000 0.818 261 A HN 0.340 nan 8.150 nan 0.000 0.443 262 N N -0.177 118.598 118.700 0.124 0.000 2.384 262 N HA 0.393 5.133 4.740 -0.000 0.000 0.301 262 N C -3.091 172.518 175.510 0.164 0.000 1.133 262 N CA -1.637 51.483 53.050 0.116 0.000 0.853 262 N CB 1.206 39.742 38.487 0.081 0.000 1.241 262 N HN 0.091 nan 8.380 nan 0.000 0.502 263 P HA 0.085 nan 4.420 nan 0.000 0.271 263 P C -0.323 177.103 177.300 0.209 0.000 1.216 263 P CA 0.047 63.268 63.100 0.201 0.000 0.776 263 P CB 0.683 32.496 31.700 0.188 0.000 0.881 264 S N 2.206 117.955 115.700 0.080 0.000 2.632 264 S HA 0.482 4.951 4.470 -0.000 0.000 0.267 264 S C 0.310 174.695 174.600 -0.359 0.000 1.276 264 S CA -0.448 57.552 58.200 -0.334 0.000 0.998 264 S CB 0.430 63.234 63.200 -0.661 0.000 0.953 264 S HN 0.566 nan 8.310 nan 0.000 0.547 265 M N 1.928 120.979 119.600 -0.915 0.000 2.464 265 M HA 0.631 5.111 4.480 -0.000 0.000 0.308 265 M C -2.199 173.496 176.300 -1.009 0.000 1.127 265 M CA -0.506 54.455 55.300 -0.564 0.000 0.913 265 M CB 1.020 33.414 32.600 -0.344 0.000 1.689 265 M HN 0.580 nan 8.290 nan 0.000 0.445 266 F N 2.082 121.941 119.950 -0.150 0.000 2.565 266 F HA 0.612 5.139 4.527 -0.000 0.000 0.313 266 F C -0.449 175.291 175.800 -0.099 0.000 1.091 266 F CA -0.413 57.512 58.000 -0.124 0.000 0.915 266 F CB 2.035 40.979 39.000 -0.093 0.000 1.208 266 F HN 0.599 nan 8.300 nan 0.000 0.453 267 E N 1.767 121.986 120.200 0.032 0.000 2.407 267 E HA 0.463 4.813 4.350 -0.000 0.000 0.279 267 E C -3.363 173.193 176.600 -0.072 0.000 1.012 267 E CA -2.427 53.950 56.400 -0.039 0.000 0.800 267 E CB 2.698 32.339 29.700 -0.098 0.000 1.276 267 E HN 0.134 nan 8.360 nan 0.000 0.452 268 P HA 0.002 nan 4.420 nan 0.000 0.274 268 P C 0.844 177.965 177.300 -0.299 0.000 1.231 268 P CA -0.405 62.550 63.100 -0.242 0.000 0.790 268 P CB 1.398 32.819 31.700 -0.465 0.000 0.951 269 V N 1.316 121.122 119.914 -0.180 0.000 2.548 269 V HA -0.156 3.963 4.120 -0.000 0.000 0.249 269 V C 1.351 177.369 176.094 -0.127 0.000 1.055 269 V CA 1.542 63.771 62.300 -0.119 0.000 1.065 269 V CB -1.988 29.813 31.823 -0.038 0.000 0.681 269 V HN 0.741 nan 8.190 nan 0.000 0.462 270 H N -0.021 119.048 119.070 -0.002 0.000 2.836 270 H HA 0.474 5.030 4.556 -0.000 0.000 0.368 270 H C 0.691 176.014 175.328 -0.008 0.000 1.164 270 H CA 0.023 56.069 56.048 -0.003 0.000 1.425 270 H CB 0.012 29.775 29.762 0.002 0.000 1.414 270 H HN 0.130 nan 8.280 nan 0.000 0.614 271 G N -0.271 108.647 108.800 0.196 0.000 2.516 271 G HA2 0.216 4.175 3.960 -0.000 0.000 0.276 271 G HA3 0.216 4.175 3.960 -0.000 0.000 0.276 271 G C 0.732 175.752 174.900 0.200 0.000 1.390 271 G CA -0.300 44.877 45.100 0.130 0.000 1.050 271 G HN 0.858 nan 8.290 nan 0.000 0.519 272 S N -1.416 114.342 115.700 0.095 0.000 2.562 272 S HA 0.330 4.800 4.470 -0.000 0.000 0.221 272 S C 1.536 176.169 174.600 0.055 0.000 0.975 272 S CA 1.010 59.258 58.200 0.081 0.000 0.918 272 S CB -0.175 63.051 63.200 0.044 0.000 0.772 272 S HN 2.077 nan 8.310 nan 0.000 0.531 273 A N 2.225 125.070 122.820 0.041 0.000 2.364 273 A HA -0.111 4.209 4.320 -0.000 0.000 0.288 273 A C -0.846 176.743 177.584 0.008 0.000 1.433 273 A CA 0.673 52.716 52.037 0.009 0.000 0.757 273 A CB -1.919 17.065 19.000 -0.027 0.000 1.098 273 A HN 0.509 nan 8.150 nan 0.000 0.380 274 P HA -0.140 nan 4.420 nan 0.000 0.219 274 P C 1.093 178.399 177.300 0.010 0.000 1.146 274 P CA 1.364 64.474 63.100 0.017 0.000 0.808 274 P CB 0.097 31.811 31.700 0.023 0.000 0.779 275 D N -0.443 119.960 120.400 0.005 0.000 2.178 275 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 275 D C 1.598 177.897 176.300 -0.003 0.000 0.980 275 D CA 1.188 55.189 54.000 0.001 0.000 0.842 275 D CB 0.030 40.829 40.800 -0.001 0.000 0.948 275 D HN 0.356 nan 8.370 nan 0.000 0.472 276 I N -2.617 117.949 120.570 -0.007 0.000 4.025 276 I HA 0.349 4.519 4.170 -0.000 0.000 0.336 276 I C 0.571 176.683 176.117 -0.009 0.000 1.390 276 I CA -0.557 60.736 61.300 -0.012 0.000 1.099 276 I CB 0.388 38.374 38.000 -0.023 0.000 1.049 276 I HN -0.315 nan 8.210 nan 0.000 0.394 277 A N 1.962 124.781 122.820 -0.002 0.000 2.566 277 A HA 0.375 4.695 4.320 -0.000 0.000 0.245 277 A C 1.627 179.212 177.584 0.003 0.000 1.056 277 A CA 0.903 52.943 52.037 0.004 0.000 0.757 277 A CB -0.837 18.172 19.000 0.013 0.000 0.979 277 A HN 1.240 nan 8.150 nan 0.000 0.508 278 G N 1.647 110.448 108.800 0.002 0.000 2.179 278 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 278 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 278 G C 0.704 175.602 174.900 -0.002 0.000 0.977 278 G CA 0.775 45.876 45.100 0.002 0.000 0.641 278 G HN 0.826 nan 8.290 nan 0.000 0.533 279 Q N -0.255 119.542 119.800 -0.005 0.000 2.451 279 Q HA 0.347 4.686 4.340 -0.000 0.000 0.206 279 Q C 1.967 177.961 176.000 -0.010 0.000 0.947 279 Q CA 0.570 56.369 55.803 -0.007 0.000 0.937 279 Q CB 0.101 28.833 28.738 -0.009 0.000 1.025 279 Q HN 1.515 nan 8.270 nan 0.000 0.511 280 G N 1.234 110.027 108.800 -0.011 0.000 2.225 280 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 280 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 280 G C 0.558 175.447 174.900 -0.018 0.000 1.024 280 G CA 0.542 45.634 45.100 -0.014 0.000 0.784 280 G HN 0.421 nan 8.290 nan 0.000 0.507 281 I N 0.178 120.735 120.570 -0.022 0.000 3.172 281 I HA 0.251 4.421 4.170 -0.000 0.000 0.278 281 I C 2.072 178.166 176.117 -0.038 0.000 1.174 281 I CA 0.459 61.743 61.300 -0.026 0.000 1.445 281 I CB -0.258 37.728 38.000 -0.024 0.000 1.175 281 I HN 0.382 nan 8.210 nan 0.000 0.447 282 A N 1.978 124.767 122.820 -0.052 0.000 2.584 282 A HA -0.121 4.198 4.320 -0.000 0.000 0.239 282 A C -0.036 177.503 177.584 -0.075 0.000 1.043 282 A CA 0.332 52.316 52.037 -0.088 0.000 0.756 282 A CB -0.211 18.733 19.000 -0.095 0.000 0.963 282 A HN 0.301 nan 8.150 nan 0.000 0.511 283 D N 3.206 123.551 120.400 -0.091 0.000 2.339 283 D HA 0.240 4.879 4.640 -0.000 0.000 0.256 283 D C -1.398 174.885 176.300 -0.027 0.000 1.214 283 D CA -1.777 52.196 54.000 -0.045 0.000 0.877 283 D CB 1.073 41.861 40.800 -0.021 0.000 1.111 283 D HN 0.280 nan 8.370 nan 0.000 0.478 284 P HA 0.001 nan 4.420 nan 0.000 0.249 284 P C 1.014 178.325 177.300 0.018 0.000 1.229 284 P CA 0.120 63.228 63.100 0.014 0.000 0.788 284 P CB 0.362 32.050 31.700 -0.019 0.000 1.072 285 T N 0.843 115.404 114.554 0.012 0.000 2.665 285 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 285 T C 2.016 176.743 174.700 0.045 0.000 1.035 285 T CA 2.192 64.305 62.100 0.022 0.000 1.151 285 T CB -0.725 68.190 68.868 0.078 0.000 0.862 285 T HN 0.144 nan 8.240 nan 0.000 0.438 286 A N 1.241 124.118 122.820 0.095 0.000 1.902 286 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 286 A C 2.632 180.253 177.584 0.061 0.000 1.181 286 A CA 1.859 53.956 52.037 0.101 0.000 0.623 286 A CB -1.045 18.066 19.000 0.184 0.000 0.818 286 A HN 0.528 nan 8.150 nan 0.000 0.443 287 A N -0.294 122.574 122.820 0.078 0.000 1.930 287 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 287 A C 2.078 179.674 177.584 0.022 0.000 1.175 287 A CA 1.399 53.460 52.037 0.040 0.000 0.627 287 A CB -0.526 18.510 19.000 0.060 0.000 0.815 287 A HN 0.489 nan 8.150 nan 0.000 0.443 288 I N -0.952 119.626 120.570 0.013 0.000 2.353 288 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 288 I C 2.583 178.695 176.117 -0.010 0.000 1.119 288 I CA 1.179 62.474 61.300 -0.010 0.000 1.417 288 I CB -0.248 37.734 38.000 -0.029 0.000 1.078 288 I HN 0.309 nan 8.210 nan 0.000 0.421 289 M N 0.184 119.787 119.600 0.004 0.000 2.213 289 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 289 M C 2.518 178.832 176.300 0.024 0.000 1.062 289 M CA 1.999 57.307 55.300 0.013 0.000 1.105 289 M CB -0.385 32.237 32.600 0.036 0.000 1.385 289 M HN 0.365 nan 8.290 nan 0.000 0.417 290 S N -0.468 115.251 115.700 0.032 0.000 2.406 290 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 290 S C 1.777 176.379 174.600 0.003 0.000 1.020 290 S CA 0.890 59.131 58.200 0.068 0.000 0.965 290 S CB -0.691 62.560 63.200 0.086 0.000 0.798 290 S HN 0.281 nan 8.310 nan 0.000 0.488 291 V N 2.420 122.316 119.914 -0.030 0.000 2.343 291 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 291 V C 3.176 179.189 176.094 -0.134 0.000 1.051 291 V CA 1.670 63.918 62.300 -0.087 0.000 1.036 291 V CB -1.462 30.330 31.823 -0.053 0.000 0.654 291 V HN 0.682 nan 8.190 nan 0.000 0.451 292 A N -0.157 122.615 122.820 -0.081 0.000 1.908 292 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 292 A C 2.191 179.708 177.584 -0.110 0.000 1.181 292 A CA 1.855 53.849 52.037 -0.071 0.000 0.627 292 A CB -0.545 18.443 19.000 -0.020 0.000 0.818 292 A HN 0.513 nan 8.150 nan 0.000 0.445 293 L N -0.919 120.240 121.223 -0.106 0.000 2.042 293 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 293 L C 2.651 179.170 176.870 -0.585 0.000 1.076 293 L CA 1.542 56.303 54.840 -0.132 0.000 0.749 293 L CB -0.641 41.488 42.059 0.117 0.000 0.893 293 L HN 0.530 nan 8.230 nan 0.000 0.432 294 L N -0.240 120.359 121.223 -1.040 0.000 2.046 294 L HA -0.229 4.110 4.340 -0.000 0.000 0.208 294 L C 2.508 179.003 176.870 -0.624 0.000 1.077 294 L CA 1.387 55.263 54.840 -1.607 0.000 0.747 294 L CB -0.066 41.458 42.059 -0.891 0.000 0.896 294 L HN 0.165 nan 8.230 nan 0.000 0.432 295 L N -1.012 119.993 121.223 -0.362 0.000 2.027 295 L HA -0.201 4.138 4.340 -0.000 0.000 0.206 295 L C 2.821 179.561 176.870 -0.216 0.000 1.074 295 L CA 1.404 56.111 54.840 -0.222 0.000 0.745 295 L CB -0.715 41.254 42.059 -0.150 0.000 0.898 295 L HN 0.327 nan 8.230 nan 0.000 0.433 296 S N -0.749 114.856 115.700 -0.159 0.000 2.370 296 S HA -0.307 4.163 4.470 -0.000 0.000 0.226 296 S C 2.095 176.652 174.600 -0.070 0.000 1.033 296 S CA 1.775 59.930 58.200 -0.074 0.000 1.011 296 S CB -0.318 62.915 63.200 0.055 0.000 0.852 296 S HN 0.627 nan 8.310 nan 0.000 0.457 297 H N 0.789 119.781 119.070 -0.131 0.000 2.387 297 H HA 0.107 4.663 4.556 -0.000 0.000 0.299 297 H C 1.593 176.892 175.328 -0.049 0.000 1.090 297 H CA 1.898 57.934 56.048 -0.020 0.000 1.332 297 H CB -0.316 29.513 29.762 0.112 0.000 1.386 297 H HN 0.401 nan 8.280 nan 0.000 0.516 298 L N -0.382 120.696 121.223 -0.241 0.000 2.599 298 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 298 L C 1.581 178.285 176.870 -0.277 0.000 1.141 298 L CA 0.516 55.210 54.840 -0.244 0.000 0.877 298 L CB -0.127 41.859 42.059 -0.121 0.000 1.009 298 L HN 0.703 nan 8.230 nan 0.000 0.447 299 G N 0.207 108.760 108.800 -0.413 0.000 2.148 299 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 299 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 299 G C 0.271 174.763 174.900 -0.680 0.000 0.981 299 G CA -0.127 44.562 45.100 -0.685 0.000 0.670 299 G HN 0.399 nan 8.290 nan 0.000 0.528 300 E N 0.751 120.685 120.200 -0.443 0.000 2.110 300 E HA 0.169 4.519 4.350 -0.000 0.000 0.300 300 E C 1.149 177.627 176.600 -0.204 0.000 1.278 300 E CA -0.481 55.774 56.400 -0.241 0.000 1.365 300 E CB -0.111 29.500 29.700 -0.149 0.000 1.283 300 E HN 0.557 nan 8.360 nan 0.000 0.490 301 H N 0.684 119.742 119.070 -0.021 0.000 2.389 301 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 301 H C 1.006 176.328 175.328 -0.009 0.000 1.081 301 H CA 0.887 56.928 56.048 -0.013 0.000 1.345 301 H CB 0.425 30.184 29.762 -0.005 0.000 1.393 301 H HN 0.309 nan 8.280 nan 0.000 0.520 302 D N 0.795 121.260 120.400 0.108 0.000 2.104 302 D HA -0.099 4.540 4.640 -0.000 0.000 0.194 302 D C 2.311 178.628 176.300 0.027 0.000 0.994 302 D CA 1.331 55.365 54.000 0.057 0.000 0.830 302 D CB -0.349 40.474 40.800 0.039 0.000 0.959 302 D HN 0.318 nan 8.370 nan 0.000 0.452 303 A N 0.972 123.794 122.820 0.003 0.000 1.902 303 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 303 A C 2.309 179.884 177.584 -0.015 0.000 1.181 303 A CA 2.275 54.304 52.037 -0.014 0.000 0.623 303 A CB -0.764 18.216 19.000 -0.033 0.000 0.818 303 A HN 0.235 nan 8.150 nan 0.000 0.443 304 A N 0.035 122.846 122.820 -0.014 0.000 1.865 304 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 304 A C 2.545 180.139 177.584 0.016 0.000 1.191 304 A CA 2.355 54.388 52.037 -0.008 0.000 0.623 304 A CB -1.178 17.827 19.000 0.007 0.000 0.826 304 A HN 1.134 nan 8.150 nan 0.000 0.444 305 A N -0.200 122.642 122.820 0.037 0.000 1.908 305 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 305 A C 2.226 179.822 177.584 0.020 0.000 1.181 305 A CA 1.663 53.722 52.037 0.036 0.000 0.627 305 A CB -0.529 18.497 19.000 0.043 0.000 0.818 305 A HN 0.588 nan 8.150 nan 0.000 0.445 306 R N -0.694 119.814 120.500 0.012 0.000 2.091 306 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 306 R C 2.028 178.326 176.300 -0.004 0.000 1.136 306 R CA 1.586 57.688 56.100 0.003 0.000 0.959 306 R CB -0.703 29.596 30.300 -0.001 0.000 0.856 306 R HN 0.419 nan 8.270 nan 0.000 0.437 307 V N 1.576 121.484 119.914 -0.010 0.000 2.307 307 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 307 V C 1.687 177.770 176.094 -0.019 0.000 1.045 307 V CA 1.899 64.187 62.300 -0.019 0.000 1.024 307 V CB -0.466 31.341 31.823 -0.027 0.000 0.651 307 V HN 0.241 nan 8.190 nan 0.000 0.449 308 D N -0.076 120.322 120.400 -0.004 0.000 2.104 308 D HA -0.141 4.498 4.640 -0.000 0.000 0.194 308 D C 2.433 178.726 176.300 -0.011 0.000 0.994 308 D CA 1.028 55.029 54.000 0.002 0.000 0.830 308 D CB -0.287 40.538 40.800 0.040 0.000 0.959 308 D HN 0.239 nan 8.370 nan 0.000 0.452 309 R N 0.705 121.207 120.500 0.003 0.000 2.081 309 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 309 R C 2.161 178.455 176.300 -0.011 0.000 1.131 309 R CA 1.067 57.169 56.100 0.003 0.000 0.960 309 R CB -0.906 29.400 30.300 0.010 0.000 0.856 309 R HN 0.164 nan 8.270 nan 0.000 0.436 310 A N 0.423 123.235 122.820 -0.013 0.000 1.968 310 A HA -0.049 4.270 4.320 -0.000 0.000 0.217 310 A C 2.476 180.054 177.584 -0.009 0.000 1.169 310 A CA 1.102 53.133 52.037 -0.010 0.000 0.638 310 A CB -0.350 18.641 19.000 -0.015 0.000 0.812 310 A HN 0.090 nan 8.150 nan 0.000 0.446 311 V N 0.095 119.982 119.914 -0.046 0.000 2.307 311 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 311 V C 2.386 178.396 176.094 -0.140 0.000 1.045 311 V CA 2.264 64.519 62.300 -0.076 0.000 1.024 311 V CB -0.810 30.926 31.823 -0.145 0.000 0.651 311 V HN 0.643 nan 8.190 nan 0.000 0.449 312 E N 0.360 120.448 120.200 -0.186 0.000 2.085 312 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 312 E C 2.282 178.833 176.600 -0.080 0.000 0.994 312 E CA 1.401 57.693 56.400 -0.180 0.000 0.801 312 E CB -0.360 29.309 29.700 -0.053 0.000 0.743 312 E HN 0.605 nan 8.360 nan 0.000 0.453 313 A N 0.932 123.733 122.820 -0.032 0.000 1.898 313 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 313 A C 1.977 179.561 177.584 0.001 0.000 1.181 313 A CA 1.920 53.952 52.037 -0.007 0.000 0.620 313 A CB -0.751 18.255 19.000 0.010 0.000 0.819 313 A HN 0.369 nan 8.150 nan 0.000 0.442 314 H N 0.131 119.163 119.070 -0.064 0.000 2.319 314 H HA -0.039 4.517 4.556 -0.001 0.000 0.299 314 H C 1.636 176.929 175.328 -0.058 0.000 1.092 314 H CA 2.058 58.071 56.048 -0.058 0.000 1.302 314 H CB -0.377 29.346 29.762 -0.064 0.000 1.373 314 H HN 0.348 nan 8.280 nan 0.000 0.497 315 L N -0.284 120.704 121.223 -0.392 0.000 2.141 315 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 315 L C 2.762 179.491 176.870 -0.234 0.000 1.094 315 L CA 0.875 55.474 54.840 -0.402 0.000 0.763 315 L CB -0.568 41.353 42.059 -0.230 0.000 0.908 315 L HN 0.469 nan 8.230 nan 0.000 0.437 316 A N -0.334 122.399 122.820 -0.145 0.000 2.014 316 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 316 A C 2.185 179.725 177.584 -0.073 0.000 1.163 316 A CA 1.831 53.826 52.037 -0.071 0.000 0.652 316 A CB -0.496 18.486 19.000 -0.031 0.000 0.808 316 A HN 0.487 nan 8.150 nan 0.000 0.449 317 T N -3.145 111.350 114.554 -0.099 0.000 3.040 317 T HA 0.105 4.455 4.350 -0.000 0.000 0.266 317 T C 1.619 176.275 174.700 -0.073 0.000 1.005 317 T CA 0.332 62.396 62.100 -0.061 0.000 0.906 317 T CB -0.124 68.728 68.868 -0.026 0.000 1.082 317 T HN 0.631 nan 8.240 nan 0.000 0.531 318 R N 1.959 122.368 120.500 -0.152 0.000 2.090 318 R HA 0.350 4.690 4.340 -0.000 0.000 0.228 318 R C 1.780 178.044 176.300 -0.059 0.000 1.110 318 R CA 1.067 57.093 56.100 -0.124 0.000 0.973 318 R CB -1.248 28.880 30.300 -0.287 0.000 0.869 318 R HN 0.446 nan 8.270 nan 0.000 0.440 319 G N 0.623 109.385 108.800 -0.064 0.000 2.527 319 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.268 319 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.268 319 G C 0.548 175.432 174.900 -0.026 0.000 1.175 319 G CA 0.834 45.913 45.100 -0.035 0.000 0.962 319 G HN 0.598 nan 8.290 nan 0.000 0.560 320 S N -0.157 115.535 115.700 -0.013 0.000 2.559 320 S HA 0.403 4.872 4.470 -0.000 0.000 0.226 320 S C 0.585 175.185 174.600 -0.001 0.000 1.000 320 S CA 1.086 59.282 58.200 -0.007 0.000 0.948 320 S CB 0.457 63.654 63.200 -0.005 0.000 0.870 320 S HN 0.843 nan 8.310 nan 0.000 0.497 321 E N 2.630 122.831 120.200 0.001 0.000 2.653 321 E HA -0.107 4.243 4.350 -0.000 0.000 0.264 321 E C 0.277 176.885 176.600 0.014 0.000 0.949 321 E CA 0.023 56.428 56.400 0.008 0.000 0.953 321 E CB 0.428 30.135 29.700 0.013 0.000 0.925 321 E HN 0.515 nan 8.360 nan 0.000 0.475 322 R N 4.930 125.437 120.500 0.010 0.000 2.267 322 R HA 0.282 4.622 4.340 -0.000 0.000 0.319 322 R C -1.051 175.257 176.300 0.013 0.000 1.067 322 R CA -0.249 55.856 56.100 0.010 0.000 0.936 322 R CB 0.337 30.639 30.300 0.004 0.000 1.006 322 R HN 0.356 nan 8.270 nan 0.000 0.452 323 L N 3.818 125.051 121.223 0.017 0.000 2.408 323 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 323 L C -0.066 176.804 176.870 0.000 0.000 0.986 323 L CA -1.182 53.667 54.840 0.014 0.000 0.820 323 L CB 2.086 44.165 42.059 0.034 0.000 1.303 323 L HN 0.842 nan 8.230 nan 0.000 0.411 324 A N 1.478 124.293 122.820 -0.008 0.000 2.332 324 A HA 0.392 4.712 4.320 -0.000 0.000 0.258 324 A C 1.219 178.788 177.584 -0.026 0.000 1.087 324 A CA -0.031 51.997 52.037 -0.015 0.000 0.802 324 A CB 0.427 19.419 19.000 -0.014 0.000 1.042 324 A HN 0.867 nan 8.150 nan 0.000 0.489 325 T N 1.265 115.802 114.554 -0.028 0.000 2.624 325 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 325 T C 2.157 176.830 174.700 -0.045 0.000 1.041 325 T CA 2.599 64.678 62.100 -0.036 0.000 1.159 325 T CB -0.496 68.355 68.868 -0.027 0.000 0.863 325 T HN 1.065 nan 8.240 nan 0.000 0.434 326 S N 1.321 117.000 115.700 -0.035 0.000 2.481 326 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 326 S C 1.498 176.071 174.600 -0.046 0.000 0.996 326 S CA 0.823 59.000 58.200 -0.038 0.000 0.942 326 S CB -0.276 62.909 63.200 -0.026 0.000 0.768 326 S HN 0.366 nan 8.310 nan 0.000 0.520 327 D N 1.692 122.067 120.400 -0.043 0.000 2.149 327 D HA 0.014 4.654 4.640 -0.000 0.000 0.201 327 D C 2.100 178.353 176.300 -0.079 0.000 0.972 327 D CA 0.837 54.811 54.000 -0.043 0.000 0.835 327 D CB -0.379 40.408 40.800 -0.022 0.000 0.966 327 D HN 0.340 nan 8.370 nan 0.000 0.476 328 V N 1.135 120.980 119.914 -0.116 0.000 2.358 328 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 328 V C 2.563 178.493 176.094 -0.274 0.000 1.047 328 V CA 1.983 64.125 62.300 -0.265 0.000 1.035 328 V CB -0.948 30.721 31.823 -0.256 0.000 0.658 328 V HN 0.222 nan 8.190 nan 0.000 0.452 329 G N -0.376 108.329 108.800 -0.158 0.000 2.418 329 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 329 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 329 G C 1.519 176.359 174.900 -0.101 0.000 1.158 329 G CA 1.089 46.117 45.100 -0.120 0.000 0.771 329 G HN 0.504 nan 8.290 nan 0.000 0.545 330 E N 0.757 120.908 120.200 -0.080 0.000 2.072 330 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 330 E C 2.617 179.183 176.600 -0.057 0.000 0.985 330 E CA 0.868 57.235 56.400 -0.056 0.000 0.801 330 E CB -0.288 29.390 29.700 -0.038 0.000 0.750 330 E HN 0.422 nan 8.360 nan 0.000 0.452 331 R N -0.199 120.255 120.500 -0.076 0.000 2.083 331 R HA -0.108 4.231 4.340 -0.000 0.000 0.237 331 R C 2.538 178.807 176.300 -0.051 0.000 1.137 331 R CA 1.802 57.874 56.100 -0.047 0.000 0.951 331 R CB -0.479 29.808 30.300 -0.023 0.000 0.851 331 R HN 0.278 nan 8.270 nan 0.000 0.434 332 I N 0.205 120.703 120.570 -0.120 0.000 2.202 332 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 332 I C 2.565 178.653 176.117 -0.049 0.000 1.091 332 I CA 1.192 62.443 61.300 -0.082 0.000 1.368 332 I CB -0.399 37.525 38.000 -0.128 0.000 1.058 332 I HN 0.200 nan 8.210 nan 0.000 0.410 333 A N 0.759 123.547 122.820 -0.053 0.000 1.972 333 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 333 A C 2.478 180.048 177.584 -0.023 0.000 1.169 333 A CA 1.773 53.789 52.037 -0.036 0.000 0.635 333 A CB -0.750 18.229 19.000 -0.035 0.000 0.810 333 A HN 0.443 nan 8.150 nan 0.000 0.446 334 A N -0.751 122.056 122.820 -0.021 0.000 2.067 334 A HA 0.319 4.639 4.320 -0.000 0.000 0.219 334 A C 2.034 179.615 177.584 -0.006 0.000 1.158 334 A CA 1.540 53.571 52.037 -0.011 0.000 0.661 334 A CB -0.484 18.511 19.000 -0.008 0.000 0.801 334 A HN 1.069 nan 8.150 nan 0.000 0.452 335 A N -0.946 121.870 122.820 -0.006 0.000 2.387 335 A HA 0.560 4.880 4.320 -0.000 0.000 0.234 335 A C 0.779 178.361 177.584 -0.004 0.000 1.253 335 A CA -0.387 51.650 52.037 -0.001 0.000 0.894 335 A CB -0.222 18.782 19.000 0.006 0.000 0.963 335 A HN 0.398 nan 8.150 nan 0.000 0.508 336 L N 0.000 121.218 121.223 -0.008 0.000 2.949 336 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 336 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 336 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502