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 3g2q_1_B DATA FIRST_RESID 8 DATA SEQUENCE GPVRTPHAXX XXXXXXXXXX XCDFYXXXXX XXXXXXXXXA DGTSEAREFA DATA SEQUENCE TRTGPVSGPV LELAAGMGRL TFPFLDLGWE VTALELSTSV LAAFRKRLAE DATA SEQUENCE APADVRDRCT LVQGDMSAFA LDKRFGTVVI SSGSINELDE ADRRGLYASV DATA SEQUENCE REHLEPGGKF LLSLAMSEAA ESEPLERKQE LPGXXGRRYV LHVRHLPAEE DATA SEQUENCE IQEITIHPAD XXXXXXXVCT HRRRLLAPDQ VVRELVRSGF DVIAQTPFAS DATA SEQUENCE GGAGRKDMVL VEAVMP 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 8 G C 0.000 174.925 174.900 0.042 0.000 0.946 8 G CA 0.000 45.118 45.100 0.030 0.000 0.502 9 P HA 0.665 nan 4.420 nan 0.000 0.282 9 P C -0.794 176.528 177.300 0.035 0.000 1.259 9 P CA -0.616 62.514 63.100 0.051 0.000 0.826 9 P CB 1.783 33.510 31.700 0.045 0.000 1.064 10 V N 1.336 121.273 119.914 0.039 0.000 2.406 10 V HA 0.480 4.594 4.120 -0.011 0.000 0.272 10 V C 1.172 177.272 176.094 0.010 0.000 1.043 10 V CA -0.454 61.857 62.300 0.018 0.000 0.915 10 V CB 0.334 32.161 31.823 0.007 0.000 0.988 10 V HN 0.809 nan 8.190 nan 0.000 0.466 11 R N 2.956 123.457 120.500 0.001 0.000 2.419 11 R HA 0.506 4.839 4.340 -0.011 0.000 0.305 11 R C 0.627 176.920 176.300 -0.011 0.000 1.242 11 R CA 0.110 56.205 56.100 -0.008 0.000 1.105 11 R CB -0.317 29.978 30.300 -0.009 0.000 1.116 11 R HN 0.932 nan 8.270 nan 0.000 0.523 12 T N -0.021 114.524 114.554 -0.015 0.000 2.766 12 T HA 0.234 4.578 4.350 -0.011 0.000 0.295 12 T C -0.953 173.745 174.700 -0.003 0.000 1.024 12 T CA -0.602 61.493 62.100 -0.008 0.000 1.018 12 T CB 1.237 70.102 68.868 -0.004 0.000 1.002 12 T HN 0.369 nan 8.240 nan 0.000 0.532 13 P HA -0.135 nan 4.420 nan 0.000 0.222 13 P C 0.914 178.253 177.300 0.065 0.000 1.147 13 P CA 1.297 64.415 63.100 0.030 0.000 0.790 13 P CB -0.145 31.574 31.700 0.032 0.000 0.780 14 H N -1.053 117.992 119.070 -0.041 0.000 2.528 14 H HA 0.535 5.084 4.556 -0.010 0.000 0.282 14 H C -0.074 175.202 175.328 -0.086 0.000 1.097 14 H CA -0.283 55.732 56.048 -0.055 0.000 1.121 14 H CB 0.391 30.118 29.762 -0.059 0.000 1.590 14 H HN -0.029 nan 8.280 nan 0.000 0.553 30 D N -0.645 119.798 120.400 0.073 0.000 2.294 30 D HA 0.413 5.047 4.640 -0.011 0.000 0.250 30 D C 0.646 177.020 176.300 0.122 0.000 1.058 30 D CA -0.390 53.692 54.000 0.137 0.000 0.950 30 D CB 0.558 41.458 40.800 0.166 0.000 1.158 30 D HN 0.136 nan 8.370 nan 0.000 0.453 31 F N 1.229 121.177 119.950 -0.002 0.000 2.407 31 F HA 0.117 4.639 4.527 -0.009 0.000 0.299 31 F C -0.281 175.258 175.800 -0.436 0.000 1.097 31 F CA 0.875 58.749 58.000 -0.210 0.000 1.422 31 F CB 0.082 38.939 39.000 -0.238 0.000 1.067 31 F HN 0.351 nan 8.300 nan 0.000 0.539 48 D N -0.831 119.561 120.400 -0.014 0.000 2.391 48 D HA 0.550 5.184 4.640 -0.011 0.000 0.245 48 D C 0.714 177.002 176.300 -0.020 0.000 1.069 48 D CA 0.601 54.586 54.000 -0.025 0.000 0.831 48 D CB 1.625 42.413 40.800 -0.021 0.000 1.204 48 D HN 0.844 nan 8.370 nan 0.000 0.503 49 G N 2.038 110.809 108.800 -0.048 0.000 3.337 49 G HA2 -0.026 3.927 3.960 -0.011 0.000 0.246 49 G HA3 -0.026 3.927 3.960 -0.011 0.000 0.246 49 G C 1.168 176.020 174.900 -0.080 0.000 1.131 49 G CA -0.001 45.063 45.100 -0.060 0.000 0.773 49 G HN 0.547 nan 8.290 nan 0.000 0.544 50 T N 0.893 115.411 114.554 -0.060 0.000 2.665 50 T HA -0.172 4.171 4.350 -0.011 0.000 0.268 50 T C 2.786 177.469 174.700 -0.027 0.000 1.035 50 T CA 1.884 63.950 62.100 -0.057 0.000 1.151 50 T CB -0.126 68.719 68.868 -0.037 0.000 0.862 50 T HN 0.287 nan 8.240 nan 0.000 0.438 51 S N 0.526 116.233 115.700 0.011 0.000 2.355 51 S HA -0.083 4.381 4.470 -0.011 0.000 0.222 51 S C 2.087 176.719 174.600 0.053 0.000 1.031 51 S CA 0.956 59.180 58.200 0.041 0.000 0.993 51 S CB -0.267 62.980 63.200 0.078 0.000 0.859 51 S HN 0.544 nan 8.310 nan 0.000 0.453 52 E N 1.023 121.293 120.200 0.116 0.000 2.077 52 E HA -0.141 4.203 4.350 -0.011 0.000 0.193 52 E C 2.196 178.900 176.600 0.173 0.000 0.989 52 E CA 0.946 57.454 56.400 0.180 0.000 0.800 52 E CB -0.202 29.677 29.700 0.298 0.000 0.746 52 E HN 0.466 nan 8.360 nan 0.000 0.452 53 A N 1.156 124.029 122.820 0.089 0.000 1.908 53 A HA -0.214 4.100 4.320 -0.011 0.000 0.218 53 A C 2.156 179.859 177.584 0.198 0.000 1.181 53 A CA 1.662 53.748 52.037 0.081 0.000 0.627 53 A CB -0.510 18.295 19.000 -0.324 0.000 0.818 53 A HN 0.151 nan 8.150 nan 0.000 0.445 54 R N -0.798 119.728 120.500 0.043 0.000 2.096 54 R HA -0.155 4.178 4.340 -0.011 0.000 0.235 54 R C 2.157 178.446 176.300 -0.019 0.000 1.127 54 R CA 1.552 57.661 56.100 0.015 0.000 0.968 54 R CB -0.163 30.129 30.300 -0.014 0.000 0.861 54 R HN 0.579 nan 8.270 nan 0.000 0.440 55 E N -0.191 119.915 120.200 -0.157 0.000 2.077 55 E HA -0.178 4.165 4.350 -0.011 0.000 0.193 55 E C 1.413 177.843 176.600 -0.284 0.000 0.989 55 E CA 1.506 57.663 56.400 -0.405 0.000 0.800 55 E CB -0.239 28.803 29.700 -1.097 0.000 0.746 55 E HN 0.271 nan 8.360 nan 0.000 0.452 56 F N 0.403 120.304 119.950 -0.080 0.000 2.102 56 F HA -0.099 4.429 4.527 0.002 0.000 0.298 56 F C 2.374 178.273 175.800 0.165 0.000 1.105 56 F CA 1.315 59.366 58.000 0.086 0.000 1.239 56 F CB -0.828 38.343 39.000 0.286 0.000 0.991 56 F HN 0.139 nan 8.300 nan 0.000 0.474 57 A N -0.700 122.339 122.820 0.364 0.000 1.972 57 A HA -0.160 4.153 4.320 -0.011 0.000 0.219 57 A C 2.180 179.893 177.584 0.215 0.000 1.169 57 A CA 2.131 54.384 52.037 0.361 0.000 0.635 57 A CB -1.246 17.877 19.000 0.205 0.000 0.810 57 A HN 0.372 nan 8.150 nan 0.000 0.446 58 T N -0.094 114.521 114.554 0.103 0.000 2.777 58 T HA -0.075 4.269 4.350 -0.011 0.000 0.266 58 T C 1.717 176.443 174.700 0.043 0.000 1.040 58 T CA 1.222 63.350 62.100 0.046 0.000 1.141 58 T CB -0.134 68.724 68.868 -0.017 0.000 0.868 58 T HN 0.410 nan 8.240 nan 0.000 0.444 59 R N 0.581 121.102 120.500 0.035 0.000 2.317 59 R HA 0.240 4.574 4.340 -0.011 0.000 0.208 59 R C 1.956 178.289 176.300 0.056 0.000 0.914 59 R CA 0.355 56.467 56.100 0.019 0.000 1.060 59 R CB -0.575 29.703 30.300 -0.038 0.000 1.015 59 R HN 0.279 nan 8.270 nan 0.000 0.498 60 T N -0.851 113.762 114.554 0.099 0.000 3.023 60 T HA 0.233 4.576 4.350 -0.011 0.000 0.249 60 T C 1.029 175.756 174.700 0.046 0.000 1.050 60 T CA 0.957 63.098 62.100 0.068 0.000 1.088 60 T CB 0.135 69.039 68.868 0.060 0.000 0.946 60 T HN 0.480 nan 8.240 nan 0.000 0.480 61 G N 2.115 110.962 108.800 0.077 0.000 2.531 61 G HA2 -0.208 3.746 3.960 -0.011 0.000 0.274 61 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.274 61 G C -2.364 172.577 174.900 0.070 0.000 1.159 61 G CA -0.072 45.068 45.100 0.066 0.000 0.969 61 G HN 0.572 nan 8.290 nan 0.000 0.554 62 P HA 0.521 nan 4.420 nan 0.000 0.290 62 P C 0.091 177.359 177.300 -0.054 0.000 1.276 62 P CA -0.073 63.037 63.100 0.018 0.000 0.808 62 P CB 1.866 33.573 31.700 0.012 0.000 0.966 63 V N 2.237 122.080 119.914 -0.118 0.000 3.376 63 V HA 0.019 4.132 4.120 -0.011 0.000 0.313 63 V C 0.114 176.084 176.094 -0.208 0.000 1.393 63 V CA 0.031 62.171 62.300 -0.267 0.000 1.125 63 V CB -1.025 30.405 31.823 -0.655 0.000 1.037 63 V HN 0.744 nan 8.190 nan 0.000 0.440 64 S N 1.318 116.950 115.700 -0.114 0.000 4.684 64 S HA 0.205 4.668 4.470 -0.011 0.000 0.564 64 S C 0.720 175.259 174.600 -0.102 0.000 0.942 64 S CA 0.876 59.026 58.200 -0.083 0.000 1.089 64 S CB -1.520 61.647 63.200 -0.056 0.000 1.736 64 S HN 2.175 nan 8.310 nan 0.000 0.387 65 G N 2.857 111.603 108.800 -0.091 0.000 2.707 65 G HA2 0.061 4.015 3.960 -0.011 0.000 0.686 65 G HA3 0.061 4.015 3.960 -0.011 0.000 0.686 65 G C -2.733 172.114 174.900 -0.089 0.000 1.315 65 G CA -0.603 44.448 45.100 -0.083 0.000 0.832 65 G HN 0.793 nan 8.290 nan 0.000 0.573 66 P HA 0.491 nan 4.420 nan 0.000 0.272 66 P C -0.240 177.144 177.300 0.140 0.000 1.230 66 P CA -0.248 62.890 63.100 0.063 0.000 0.788 66 P CB 1.278 33.052 31.700 0.125 0.000 0.949 67 V N 2.621 122.573 119.914 0.064 0.000 2.555 67 V HA 0.241 4.355 4.120 -0.011 0.000 0.302 67 V C 0.196 176.207 176.094 -0.139 0.000 1.038 67 V CA -0.808 61.444 62.300 -0.080 0.000 0.887 67 V CB 1.573 33.204 31.823 -0.320 0.000 0.991 67 V HN 0.400 nan 8.190 nan 0.000 0.434 68 L N 4.530 125.495 121.223 -0.431 0.000 2.257 68 L HA 0.519 4.853 4.340 -0.011 0.000 0.290 68 L C -0.023 176.652 176.870 -0.325 0.000 1.044 68 L CA 0.395 54.838 54.840 -0.660 0.000 0.810 68 L CB 0.965 42.269 42.059 -1.257 0.000 1.193 68 L HN 0.804 nan 8.230 nan 0.000 0.425 69 E N 5.474 125.550 120.200 -0.207 0.000 2.151 69 E HA 0.395 4.738 4.350 -0.011 0.000 0.275 69 E C -1.423 175.097 176.600 -0.134 0.000 0.936 69 E CA -0.661 55.685 56.400 -0.089 0.000 0.777 69 E CB 1.009 30.752 29.700 0.070 0.000 1.108 69 E HN 0.688 nan 8.360 nan 0.000 0.401 70 L N 3.126 124.282 121.223 -0.111 0.000 2.325 70 L HA 0.477 4.811 4.340 -0.011 0.000 0.279 70 L C 0.382 177.208 176.870 -0.073 0.000 1.054 70 L CA -0.550 54.193 54.840 -0.161 0.000 0.804 70 L CB 1.484 43.460 42.059 -0.138 0.000 1.200 70 L HN 0.871 nan 8.230 nan 0.000 0.436 71 A N 2.483 125.251 122.820 -0.087 0.000 2.362 71 A HA -0.180 4.134 4.320 -0.011 0.000 0.290 71 A C 1.275 178.855 177.584 -0.007 0.000 1.441 71 A CA 0.705 52.721 52.037 -0.035 0.000 0.743 71 A CB -1.391 17.598 19.000 -0.019 0.000 1.125 71 A HN 1.021 nan 8.150 nan 0.000 0.378 72 A N 0.173 123.009 122.820 0.027 0.000 2.168 72 A HA 0.456 4.770 4.320 -0.011 0.000 0.215 72 A C 2.573 180.138 177.584 -0.032 0.000 1.152 72 A CA 1.821 53.891 52.037 0.055 0.000 0.716 72 A CB -0.781 18.358 19.000 0.232 0.000 0.794 72 A HN 2.988 nan 8.150 nan 0.000 0.465 73 G N 0.008 108.802 108.800 -0.010 0.000 2.547 73 G HA2 -0.347 3.606 3.960 -0.011 0.000 0.271 73 G HA3 -0.347 3.606 3.960 -0.011 0.000 0.271 73 G C 0.640 175.428 174.900 -0.187 0.000 1.209 73 G CA 0.499 45.556 45.100 -0.072 0.000 0.959 73 G HN 1.022 nan 8.290 nan 0.000 0.563 74 M N 0.276 119.701 119.600 -0.292 0.000 2.551 74 M HA 0.520 4.993 4.480 -0.011 0.000 0.252 74 M C 1.362 177.116 176.300 -0.911 0.000 1.219 74 M CA 0.931 55.913 55.300 -0.530 0.000 0.978 74 M CB 0.165 32.655 32.600 -0.185 0.000 1.533 74 M HN 2.464 nan 8.290 nan 0.000 0.474 75 G N 1.736 109.974 108.800 -0.937 0.000 2.131 75 G HA2 -0.228 3.726 3.960 -0.011 0.000 0.201 75 G HA3 -0.228 3.726 3.960 -0.011 0.000 0.201 75 G C 0.753 175.535 174.900 -0.197 0.000 1.000 75 G CA 0.332 44.992 45.100 -0.734 0.000 0.680 75 G HN 0.583 nan 8.290 nan 0.000 0.514 76 R N -0.432 119.955 120.500 -0.189 0.000 2.103 76 R HA -0.016 4.317 4.340 -0.011 0.000 0.242 76 R C 2.169 178.364 176.300 -0.174 0.000 1.142 76 R CA 1.979 58.006 56.100 -0.121 0.000 0.960 76 R CB -0.190 30.050 30.300 -0.101 0.000 0.858 76 R HN 0.556 nan 8.270 nan 0.000 0.439 77 L N -1.350 119.706 121.223 -0.278 0.000 2.408 77 L HA 0.055 4.389 4.340 -0.011 0.000 0.215 77 L C 2.063 178.499 176.870 -0.723 0.000 1.081 77 L CA 0.559 55.059 54.840 -0.568 0.000 0.840 77 L CB -0.012 41.655 42.059 -0.654 0.000 1.002 77 L HN 0.185 nan 8.230 nan 0.000 0.468 78 T N 0.114 114.462 114.554 -0.342 0.000 2.777 78 T HA -0.112 4.231 4.350 -0.011 0.000 0.266 78 T C 1.659 176.248 174.700 -0.184 0.000 1.040 78 T CA 1.363 63.377 62.100 -0.144 0.000 1.141 78 T CB -0.282 68.591 68.868 0.008 0.000 0.868 78 T HN 0.045 nan 8.240 nan 0.000 0.444 79 F N 1.483 121.381 119.950 -0.086 0.000 2.102 79 F HA 0.057 4.577 4.527 -0.012 0.000 0.298 79 F C -0.514 175.224 175.800 -0.103 0.000 1.105 79 F CA 0.530 58.499 58.000 -0.053 0.000 1.239 79 F CB -1.736 37.226 39.000 -0.063 0.000 0.991 79 F HN 0.170 nan 8.300 nan 0.000 0.474 80 P HA -0.181 nan 4.420 nan 0.000 0.215 80 P C 1.662 178.857 177.300 -0.174 0.000 1.153 80 P CA 1.474 64.484 63.100 -0.151 0.000 0.853 80 P CB -0.202 31.337 31.700 -0.270 0.000 0.788 81 F N -1.026 118.762 119.950 -0.270 0.000 2.134 81 F HA -0.120 4.398 4.527 -0.014 0.000 0.299 81 F C 2.224 177.842 175.800 -0.305 0.000 1.097 81 F CA 0.865 58.567 58.000 -0.496 0.000 1.264 81 F CB -1.728 37.075 39.000 -0.329 0.000 1.001 81 F HN -0.147 nan 8.300 nan 0.000 0.479 82 L N -0.534 120.741 121.223 0.086 0.000 2.093 82 L HA -0.192 4.141 4.340 -0.011 0.000 0.208 82 L C 1.992 178.906 176.870 0.073 0.000 1.085 82 L CA 1.116 56.017 54.840 0.101 0.000 0.755 82 L CB -0.652 41.459 42.059 0.087 0.000 0.904 82 L HN -0.012 nan 8.230 nan 0.000 0.435 83 D N 0.164 120.591 120.400 0.045 0.000 2.218 83 D HA -0.112 4.522 4.640 -0.011 0.000 0.204 83 D C 2.130 178.426 176.300 -0.007 0.000 0.976 83 D CA 1.049 55.067 54.000 0.029 0.000 0.853 83 D CB -0.052 40.759 40.800 0.018 0.000 0.939 83 D HN 0.306 nan 8.370 nan 0.000 0.481 84 L N -0.655 120.515 121.223 -0.089 0.000 2.610 84 L HA 0.126 4.460 4.340 -0.011 0.000 0.232 84 L C 1.640 178.540 176.870 0.049 0.000 1.149 84 L CA 0.476 55.250 54.840 -0.110 0.000 0.872 84 L CB -0.253 41.558 42.059 -0.412 0.000 0.992 84 L HN 0.127 nan 8.230 nan 0.000 0.447 85 G N -1.955 106.904 108.800 0.098 0.000 2.176 85 G HA2 -0.248 3.706 3.960 -0.011 0.000 0.253 85 G HA3 -0.248 3.706 3.960 -0.011 0.000 0.253 85 G C -0.071 175.012 174.900 0.304 0.000 0.979 85 G CA -0.465 44.743 45.100 0.181 0.000 0.641 85 G HN 0.159 nan 8.290 nan 0.000 0.530 86 W N 1.275 122.605 121.300 0.050 0.000 2.170 86 W HA 0.521 5.173 4.660 -0.013 0.000 0.342 86 W C 0.829 177.365 176.519 0.029 0.000 1.294 86 W CA -0.740 56.620 57.345 0.024 0.000 1.246 86 W CB 0.260 29.716 29.460 -0.008 0.000 1.156 86 W HN 0.265 nan 8.180 nan 0.000 0.572 87 E N 1.440 121.774 120.200 0.222 0.000 2.115 87 E HA 0.394 4.737 4.350 -0.011 0.000 0.282 87 E C -1.306 175.384 176.600 0.149 0.000 0.987 87 E CA -0.280 56.204 56.400 0.141 0.000 0.797 87 E CB 0.728 30.476 29.700 0.079 0.000 1.086 87 E HN 0.158 nan 8.360 nan 0.000 0.397 88 V N 4.115 124.114 119.914 0.142 0.000 2.487 88 V HA 0.237 4.351 4.120 -0.011 0.000 0.298 88 V C -0.043 176.089 176.094 0.064 0.000 1.028 88 V CA -0.850 61.524 62.300 0.123 0.000 0.860 88 V CB 1.894 33.819 31.823 0.170 0.000 0.991 88 V HN 0.678 nan 8.190 nan 0.000 0.427 89 T N 4.694 119.283 114.554 0.058 0.000 2.729 89 T HA 0.562 4.906 4.350 -0.011 0.000 0.296 89 T C 0.240 174.880 174.700 -0.099 0.000 0.928 89 T CA -0.072 62.029 62.100 0.001 0.000 1.045 89 T CB 0.963 69.896 68.868 0.108 0.000 0.902 89 T HN 0.895 nan 8.240 nan 0.000 0.500 90 A N 4.499 127.258 122.820 -0.101 0.000 2.258 90 A HA 0.680 4.993 4.320 -0.011 0.000 0.316 90 A C -0.332 177.186 177.584 -0.110 0.000 1.279 90 A CA -0.708 51.286 52.037 -0.073 0.000 0.876 90 A CB 0.318 19.312 19.000 -0.009 0.000 1.170 90 A HN 0.881 nan 8.150 nan 0.000 0.520 91 L N 2.279 123.420 121.223 -0.138 0.000 2.295 91 L HA 0.820 5.154 4.340 -0.011 0.000 0.285 91 L C -0.432 176.379 176.870 -0.099 0.000 1.035 91 L CA -0.236 54.498 54.840 -0.177 0.000 0.806 91 L CB 1.380 43.223 42.059 -0.360 0.000 1.214 91 L HN 0.759 nan 8.230 nan 0.000 0.426 92 E N 3.485 123.650 120.200 -0.058 0.000 2.343 92 E HA 0.205 4.549 4.350 -0.011 0.000 0.278 92 E C -0.702 175.890 176.600 -0.014 0.000 0.910 92 E CA -0.645 55.751 56.400 -0.007 0.000 0.757 92 E CB 1.830 31.576 29.700 0.078 0.000 1.218 92 E HN 0.549 nan 8.360 nan 0.000 0.435 93 L N 2.776 123.993 121.223 -0.010 0.000 2.162 93 L HA 0.350 4.684 4.340 -0.011 0.000 0.205 93 L C 0.675 177.549 176.870 0.007 0.000 1.086 93 L CA 1.137 55.974 54.840 -0.004 0.000 0.778 93 L CB -0.045 42.012 42.059 -0.004 0.000 0.928 93 L HN 0.446 nan 8.230 nan 0.000 0.446 94 S N -1.127 114.581 115.700 0.014 0.000 2.505 94 S HA 0.078 4.541 4.470 -0.011 0.000 0.276 94 S C 1.279 175.895 174.600 0.026 0.000 1.274 94 S CA 0.146 58.356 58.200 0.018 0.000 1.053 94 S CB 0.828 64.038 63.200 0.016 0.000 0.919 94 S HN 0.441 nan 8.310 nan 0.000 0.490 95 T N 4.120 118.687 114.554 0.021 0.000 2.720 95 T HA -0.126 4.218 4.350 -0.011 0.000 0.268 95 T C 2.099 176.818 174.700 0.031 0.000 1.037 95 T CA 1.945 64.059 62.100 0.023 0.000 1.144 95 T CB -0.428 68.450 68.868 0.017 0.000 0.864 95 T HN 0.682 nan 8.240 nan 0.000 0.444 96 S N 0.095 115.812 115.700 0.028 0.000 2.383 96 S HA -0.082 4.382 4.470 -0.011 0.000 0.227 96 S C 2.103 176.729 174.600 0.043 0.000 1.026 96 S CA 1.026 59.244 58.200 0.030 0.000 0.981 96 S CB -0.354 62.859 63.200 0.021 0.000 0.818 96 S HN 0.305 nan 8.310 nan 0.000 0.472 97 V N 1.953 121.895 119.914 0.047 0.000 2.453 97 V HA -0.041 4.073 4.120 -0.011 0.000 0.247 97 V C 2.350 178.516 176.094 0.121 0.000 1.048 97 V CA 1.351 63.689 62.300 0.063 0.000 1.049 97 V CB -0.674 31.175 31.823 0.043 0.000 0.672 97 V HN 0.442 nan 8.190 nan 0.000 0.457 98 L N 0.348 121.641 121.223 0.116 0.000 2.081 98 L HA -0.228 4.106 4.340 -0.011 0.000 0.212 98 L C 2.714 179.662 176.870 0.130 0.000 1.080 98 L CA 1.736 56.657 54.840 0.135 0.000 0.754 98 L CB -0.723 41.372 42.059 0.059 0.000 0.893 98 L HN 0.384 nan 8.230 nan 0.000 0.433 99 A N -0.268 122.606 122.820 0.090 0.000 1.898 99 A HA -0.145 4.168 4.320 -0.011 0.000 0.216 99 A C 2.530 180.177 177.584 0.104 0.000 1.181 99 A CA 1.607 53.691 52.037 0.077 0.000 0.620 99 A CB -0.681 18.349 19.000 0.050 0.000 0.819 99 A HN 0.407 nan 8.150 nan 0.000 0.442 100 A N -1.206 121.679 122.820 0.108 0.000 1.902 100 A HA -0.102 4.211 4.320 -0.011 0.000 0.217 100 A C 2.143 179.842 177.584 0.191 0.000 1.181 100 A CA 1.456 53.558 52.037 0.107 0.000 0.623 100 A CB -0.762 18.276 19.000 0.064 0.000 0.818 100 A HN 0.622 nan 8.150 nan 0.000 0.443 101 F N -0.255 119.732 119.950 0.062 0.000 2.102 101 F HA -0.211 4.310 4.527 -0.010 0.000 0.298 101 F C 2.653 178.516 175.800 0.105 0.000 1.105 101 F CA 1.568 59.625 58.000 0.095 0.000 1.239 101 F CB -0.037 38.986 39.000 0.039 0.000 0.991 101 F HN 0.175 nan 8.300 nan 0.000 0.474 102 R N 0.508 121.171 120.500 0.273 0.000 2.081 102 R HA -0.233 4.101 4.340 -0.011 0.000 0.235 102 R C 2.187 178.575 176.300 0.146 0.000 1.131 102 R CA 1.802 57.976 56.100 0.123 0.000 0.960 102 R CB -0.215 30.117 30.300 0.054 0.000 0.856 102 R HN 0.067 nan 8.270 nan 0.000 0.436 103 K N 0.507 120.993 120.400 0.143 0.000 2.057 103 K HA -0.107 4.206 4.320 -0.011 0.000 0.207 103 K C 1.974 178.649 176.600 0.124 0.000 1.049 103 K CA 1.516 57.867 56.287 0.106 0.000 0.931 103 K CB -0.013 32.533 32.500 0.076 0.000 0.714 103 K HN 0.101 nan 8.250 nan 0.000 0.440 104 R N -0.096 120.517 120.500 0.189 0.000 2.081 104 R HA -0.037 4.297 4.340 -0.011 0.000 0.235 104 R C 2.344 178.819 176.300 0.292 0.000 1.131 104 R CA 1.541 57.743 56.100 0.170 0.000 0.960 104 R CB -0.423 29.999 30.300 0.203 0.000 0.856 104 R HN 0.194 nan 8.270 nan 0.000 0.436 105 L N 0.106 121.604 121.223 0.458 0.000 2.046 105 L HA -0.173 4.160 4.340 -0.011 0.000 0.208 105 L C 2.604 179.595 176.870 0.202 0.000 1.077 105 L CA 1.231 56.305 54.840 0.390 0.000 0.747 105 L CB -0.545 41.646 42.059 0.221 0.000 0.896 105 L HN 0.263 nan 8.230 nan 0.000 0.432 106 A N -0.336 122.565 122.820 0.135 0.000 2.019 106 A HA -0.219 4.095 4.320 -0.011 0.000 0.219 106 A C 2.092 179.714 177.584 0.063 0.000 1.164 106 A CA 1.671 53.756 52.037 0.081 0.000 0.644 106 A CB -0.347 18.689 19.000 0.060 0.000 0.805 106 A HN 0.481 nan 8.150 nan 0.000 0.449 107 E N -0.252 119.983 120.200 0.059 0.000 2.230 107 E HA 0.250 4.594 4.350 -0.011 0.000 0.192 107 E C 1.026 177.635 176.600 0.015 0.000 0.987 107 E CA 0.202 56.613 56.400 0.017 0.000 0.841 107 E CB -0.077 29.610 29.700 -0.022 0.000 0.783 107 E HN 0.619 nan 8.360 nan 0.000 0.481 108 A N 2.345 125.200 122.820 0.058 0.000 2.406 108 A HA 0.252 4.566 4.320 -0.011 0.000 0.243 108 A C -2.219 175.412 177.584 0.078 0.000 1.082 108 A CA -1.167 50.920 52.037 0.084 0.000 0.786 108 A CB -0.195 18.950 19.000 0.242 0.000 1.029 108 A HN -0.101 nan 8.150 nan 0.000 0.495 109 P HA 0.220 nan 4.420 nan 0.000 0.270 109 P C 0.782 178.123 177.300 0.068 0.000 1.223 109 P CA 0.542 63.676 63.100 0.057 0.000 0.785 109 P CB 0.565 32.295 31.700 0.050 0.000 0.923 110 A N 2.255 125.106 122.820 0.051 0.000 1.978 110 A HA -0.216 4.097 4.320 -0.011 0.000 0.220 110 A C 1.713 179.328 177.584 0.051 0.000 1.170 110 A CA 2.014 54.079 52.037 0.047 0.000 0.636 110 A CB -1.245 17.776 19.000 0.035 0.000 0.810 110 A HN 0.706 nan 8.150 nan 0.000 0.448 111 D N -0.033 120.399 120.400 0.053 0.000 2.144 111 D HA -0.104 4.529 4.640 -0.011 0.000 0.200 111 D C 1.895 178.237 176.300 0.069 0.000 0.978 111 D CA 1.480 55.513 54.000 0.055 0.000 0.833 111 D CB -0.855 39.975 40.800 0.051 0.000 0.961 111 D HN 0.264 nan 8.370 nan 0.000 0.470 112 V N 1.587 121.554 119.914 0.088 0.000 2.223 112 V HA -0.260 3.854 4.120 -0.011 0.000 0.244 112 V C 2.956 179.110 176.094 0.101 0.000 1.045 112 V CA 2.115 64.485 62.300 0.117 0.000 1.000 112 V CB -0.805 31.124 31.823 0.177 0.000 0.635 112 V HN 0.182 nan 8.190 nan 0.000 0.445 113 R N 0.296 120.862 120.500 0.110 0.000 2.119 113 R HA -0.259 4.075 4.340 -0.011 0.000 0.246 113 R C 1.857 178.178 176.300 0.036 0.000 1.146 113 R CA 2.492 58.639 56.100 0.078 0.000 0.962 113 R CB -0.571 29.778 30.300 0.082 0.000 0.863 113 R HN 0.502 nan 8.270 nan 0.000 0.442 114 D N -0.297 120.127 120.400 0.040 0.000 2.309 114 D HA -0.096 4.538 4.640 -0.011 0.000 0.212 114 D C 1.444 177.761 176.300 0.027 0.000 0.968 114 D CA 0.936 54.952 54.000 0.028 0.000 0.882 114 D CB 0.007 40.825 40.800 0.031 0.000 0.918 114 D HN 0.317 nan 8.370 nan 0.000 0.503 115 R N -0.997 119.526 120.500 0.038 0.000 2.334 115 R HA 0.178 4.511 4.340 -0.011 0.000 0.216 115 R C -0.040 176.279 176.300 0.032 0.000 0.905 115 R CA -0.098 56.030 56.100 0.047 0.000 1.064 115 R CB 0.423 30.768 30.300 0.075 0.000 1.046 115 R HN 0.058 nan 8.270 nan 0.000 0.508 116 C N 1.553 120.848 119.300 -0.009 0.000 2.264 116 C HA 0.391 4.845 4.460 -0.011 0.000 0.324 116 C C 0.085 175.016 174.990 -0.097 0.000 1.267 116 C CA -0.257 58.721 59.018 -0.066 0.000 1.618 116 C CB 0.510 28.164 27.740 -0.143 0.000 2.278 116 C HN 0.217 nan 8.230 nan 0.000 0.499 117 T N 7.706 122.213 114.554 -0.078 0.000 2.743 117 T HA 0.361 4.704 4.350 -0.011 0.000 0.292 117 T C -0.109 174.500 174.700 -0.152 0.000 0.972 117 T CA -0.117 61.933 62.100 -0.083 0.000 0.967 117 T CB 0.456 69.317 68.868 -0.013 0.000 0.926 117 T HN 0.557 nan 8.240 nan 0.000 0.459 118 L N 3.858 124.955 121.223 -0.211 0.000 2.326 118 L HA 0.600 4.934 4.340 -0.011 0.000 0.278 118 L C -0.394 176.390 176.870 -0.144 0.000 1.092 118 L CA -0.702 53.980 54.840 -0.262 0.000 0.810 118 L CB 1.019 42.878 42.059 -0.332 0.000 1.153 118 L HN 0.336 nan 8.230 nan 0.000 0.439 119 V N 3.060 122.899 119.914 -0.125 0.000 2.623 119 V HA 0.216 4.330 4.120 -0.011 0.000 0.304 119 V C -0.286 175.767 176.094 -0.069 0.000 1.054 119 V CA -0.702 61.552 62.300 -0.077 0.000 0.882 119 V CB 1.813 33.600 31.823 -0.060 0.000 1.002 119 V HN 0.734 nan 8.190 nan 0.000 0.424 120 Q N 2.149 121.925 119.800 -0.041 0.000 2.296 120 Q HA 0.610 4.944 4.340 -0.011 0.000 0.262 120 Q C 0.151 176.138 176.000 -0.022 0.000 0.981 120 Q CA 0.453 56.240 55.803 -0.026 0.000 0.905 120 Q CB 1.192 29.924 28.738 -0.009 0.000 1.186 120 Q HN 1.077 nan 8.270 nan 0.000 0.399 121 G N 2.404 111.184 108.800 -0.033 0.000 2.506 121 G HA2 0.161 4.114 3.960 -0.011 0.000 0.292 121 G HA3 0.161 4.114 3.960 -0.011 0.000 0.292 121 G C -2.043 172.842 174.900 -0.025 0.000 1.425 121 G CA -0.657 44.431 45.100 -0.019 0.000 0.788 121 G HN 0.545 nan 8.290 nan 0.000 0.490 122 D N 0.705 121.123 120.400 0.030 0.000 2.414 122 D HA 0.294 4.927 4.640 -0.011 0.000 0.232 122 D C 1.868 178.235 176.300 0.112 0.000 1.070 122 D CA -0.702 53.328 54.000 0.049 0.000 0.839 122 D CB 1.449 42.289 40.800 0.067 0.000 1.079 122 D HN 0.479 nan 8.370 nan 0.000 0.521 123 M N 2.100 121.713 119.600 0.021 0.000 2.346 123 M HA -0.150 4.324 4.480 -0.011 0.000 0.263 123 M C 1.330 177.793 176.300 0.271 0.000 1.064 123 M CA 1.577 56.910 55.300 0.055 0.000 1.083 123 M CB -0.392 32.188 32.600 -0.034 0.000 1.399 123 M HN 0.213 nan 8.290 nan 0.000 0.435 124 S N 0.028 115.818 115.700 0.150 0.000 2.558 124 S HA 0.509 4.972 4.470 -0.011 0.000 0.217 124 S C 0.731 175.373 174.600 0.071 0.000 0.975 124 S CA -0.069 58.178 58.200 0.080 0.000 0.912 124 S CB -0.000 63.213 63.200 0.021 0.000 0.776 124 S HN 0.648 nan 8.310 nan 0.000 0.526 125 A N 0.724 123.629 122.820 0.141 0.000 2.664 125 A HA 0.549 4.863 4.320 -0.011 0.000 0.300 125 A C -0.736 176.934 177.584 0.143 0.000 1.210 125 A CA -0.945 51.127 52.037 0.058 0.000 0.863 125 A CB -0.445 18.577 19.000 0.037 0.000 1.464 125 A HN 0.762 nan 8.150 nan 0.000 0.438 126 F N -0.487 119.457 119.950 -0.009 0.000 2.613 126 F HA 0.968 5.488 4.527 -0.012 0.000 0.314 126 F C -0.185 175.670 175.800 0.092 0.000 1.075 126 F CA -1.004 56.987 58.000 -0.015 0.000 0.945 126 F CB 1.901 40.835 39.000 -0.110 0.000 1.310 126 F HN 0.838 nan 8.300 nan 0.000 0.467 127 A N 2.670 125.656 122.820 0.278 0.000 2.497 127 A HA 0.634 4.948 4.320 -0.011 0.000 0.280 127 A C -1.034 176.767 177.584 0.363 0.000 1.065 127 A CA -0.560 51.675 52.037 0.330 0.000 0.781 127 A CB 0.620 19.704 19.000 0.141 0.000 1.289 127 A HN 0.947 nan 8.150 nan 0.000 0.415 128 L N 0.588 122.165 121.223 0.590 0.000 2.766 128 L HA 0.217 4.551 4.340 -0.011 0.000 0.242 128 L C 0.487 177.515 176.870 0.264 0.000 1.136 128 L CA 0.162 55.235 54.840 0.389 0.000 0.933 128 L CB 0.070 42.406 42.059 0.461 0.000 1.241 128 L HN 0.822 nan 8.230 nan 0.000 0.522 129 D N -0.629 119.888 120.400 0.194 0.000 2.382 129 D HA -0.261 4.373 4.640 -0.011 0.000 0.163 129 D C 0.839 177.140 176.300 0.002 0.000 1.469 129 D CA 1.675 55.694 54.000 0.033 0.000 1.338 129 D CB -0.393 40.425 40.800 0.030 0.000 1.241 129 D HN 0.274 nan 8.370 nan 0.000 0.441 130 K N 0.699 121.148 120.400 0.081 0.000 2.107 130 K HA 0.484 4.798 4.320 -0.011 0.000 0.251 130 K C -0.099 176.519 176.600 0.031 0.000 1.012 130 K CA -0.288 55.988 56.287 -0.018 0.000 0.920 130 K CB 0.774 33.216 32.500 -0.096 0.000 1.033 130 K HN 0.006 nan 8.250 nan 0.000 0.478 131 R N 1.259 121.680 120.500 -0.132 0.000 2.854 131 R HA 0.468 4.801 4.340 -0.011 0.000 0.271 131 R C -1.146 175.033 176.300 -0.203 0.000 0.996 131 R CA -0.719 55.385 56.100 0.007 0.000 0.961 131 R CB 1.251 31.545 30.300 -0.010 0.000 1.182 131 R HN 0.410 nan 8.270 nan 0.000 0.479 132 F N -1.580 118.400 119.950 0.049 0.000 2.588 132 F HA 0.312 4.833 4.527 -0.010 0.000 0.310 132 F C 1.215 177.014 175.800 -0.001 0.000 1.082 132 F CA -0.755 57.255 58.000 0.015 0.000 0.929 132 F CB 2.178 41.191 39.000 0.022 0.000 1.254 132 F HN 0.720 nan 8.300 nan 0.000 0.455 133 G N 0.405 109.284 108.800 0.133 0.000 2.448 133 G HA2 0.103 4.057 3.960 -0.011 0.000 0.218 133 G HA3 0.103 4.057 3.960 -0.011 0.000 0.218 133 G C 0.091 175.019 174.900 0.047 0.000 1.135 133 G CA 0.710 45.841 45.100 0.051 0.000 0.784 133 G HN 0.496 nan 8.290 nan 0.000 0.543 134 T N -0.235 114.345 114.554 0.043 0.000 2.921 134 T HA 0.533 4.876 4.350 -0.011 0.000 0.297 134 T C -1.142 173.557 174.700 -0.001 0.000 1.013 134 T CA -0.482 61.609 62.100 -0.015 0.000 0.990 134 T CB 2.784 71.527 68.868 -0.207 0.000 1.023 134 T HN -0.081 nan 8.240 nan 0.000 0.447 135 V N 3.079 123.043 119.914 0.083 0.000 2.487 135 V HA 0.659 4.773 4.120 -0.011 0.000 0.298 135 V C -0.456 175.785 176.094 0.244 0.000 1.028 135 V CA -0.735 61.614 62.300 0.083 0.000 0.860 135 V CB 1.867 33.719 31.823 0.048 0.000 0.991 135 V HN 0.740 nan 8.190 nan 0.000 0.427 136 V N 5.990 125.963 119.914 0.100 0.000 2.604 136 V HA 0.634 4.748 4.120 -0.011 0.000 0.305 136 V C -0.623 175.533 176.094 0.102 0.000 1.043 136 V CA -0.556 61.782 62.300 0.062 0.000 0.888 136 V CB 2.094 33.792 31.823 -0.208 0.000 0.995 136 V HN 0.782 nan 8.190 nan 0.000 0.429 137 I N 3.679 124.347 120.570 0.163 0.000 2.692 137 I HA 0.531 4.695 4.170 -0.011 0.000 0.293 137 I C 0.077 176.334 176.117 0.233 0.000 1.200 137 I CA -0.093 61.306 61.300 0.165 0.000 1.036 137 I CB 2.407 40.548 38.000 0.235 0.000 1.258 137 I HN 0.758 nan 8.210 nan 0.000 0.421 138 S N 3.898 119.713 115.700 0.191 0.000 2.652 138 S HA 0.228 4.691 4.470 -0.011 0.000 0.270 138 S C 1.096 175.797 174.600 0.169 0.000 1.243 138 S CA 0.237 58.591 58.200 0.256 0.000 0.999 138 S CB 1.774 65.093 63.200 0.198 0.000 0.973 138 S HN 0.728 nan 8.310 nan 0.000 0.544 139 S N 1.903 117.699 115.700 0.160 0.000 2.374 139 S HA -0.078 4.385 4.470 -0.011 0.000 0.227 139 S C 1.981 176.622 174.600 0.069 0.000 1.037 139 S CA 1.919 60.177 58.200 0.096 0.000 1.024 139 S CB -1.473 61.768 63.200 0.067 0.000 0.861 139 S HN 1.008 nan 8.310 nan 0.000 0.456 140 G N -0.048 108.790 108.800 0.065 0.000 2.432 140 G HA2 -0.128 3.826 3.960 -0.011 0.000 0.219 140 G HA3 -0.128 3.826 3.960 -0.011 0.000 0.219 140 G C 1.588 176.507 174.900 0.032 0.000 1.135 140 G CA 1.182 46.307 45.100 0.041 0.000 0.767 140 G HN 0.595 nan 8.290 nan 0.000 0.550 141 S N 0.131 115.858 115.700 0.045 0.000 2.336 141 S HA 0.045 4.509 4.470 -0.011 0.000 0.216 141 S C 2.173 176.800 174.600 0.044 0.000 1.032 141 S CA 0.515 58.738 58.200 0.038 0.000 0.973 141 S CB -0.266 62.960 63.200 0.044 0.000 0.888 141 S HN 0.331 nan 8.310 nan 0.000 0.455 142 I N 2.530 123.141 120.570 0.068 0.000 2.264 142 I HA -0.212 3.952 4.170 -0.011 0.000 0.248 142 I C 1.465 177.609 176.117 0.045 0.000 1.111 142 I CA 1.171 62.511 61.300 0.068 0.000 1.382 142 I CB -0.164 37.897 38.000 0.102 0.000 1.060 142 I HN 0.234 nan 8.210 nan 0.000 0.418 143 N N 0.661 119.385 118.700 0.041 0.000 2.573 143 N HA -0.191 4.542 4.740 -0.011 0.000 0.187 143 N C 1.440 176.961 175.510 0.019 0.000 1.107 143 N CA 0.687 53.755 53.050 0.030 0.000 0.918 143 N CB 0.004 38.508 38.487 0.029 0.000 0.966 143 N HN 0.440 nan 8.380 nan 0.000 0.448 144 E N 0.216 120.425 120.200 0.015 0.000 2.274 144 E HA 0.113 4.456 4.350 -0.011 0.000 0.194 144 E C 0.021 176.622 176.600 0.002 0.000 0.996 144 E CA 0.364 56.767 56.400 0.005 0.000 0.840 144 E CB 0.266 29.965 29.700 -0.000 0.000 0.772 144 E HN 0.258 nan 8.360 nan 0.000 0.491 145 L N 1.634 122.858 121.223 0.002 0.000 2.317 145 L HA 0.301 4.634 4.340 -0.011 0.000 0.281 145 L C 0.007 176.873 176.870 -0.007 0.000 1.024 145 L CA -1.231 53.604 54.840 -0.009 0.000 0.810 145 L CB 1.297 43.340 42.059 -0.027 0.000 1.240 145 L HN 0.047 nan 8.230 nan 0.000 0.427 146 D N 0.495 120.891 120.400 -0.007 0.000 2.414 146 D HA -0.021 4.612 4.640 -0.011 0.000 0.251 146 D C 0.813 177.111 176.300 -0.003 0.000 1.252 146 D CA -0.427 53.572 54.000 -0.001 0.000 0.999 146 D CB 0.688 41.489 40.800 0.002 0.000 1.093 146 D HN 0.625 nan 8.370 nan 0.000 0.515 147 E N -0.564 119.643 120.200 0.012 0.000 2.058 147 E HA -0.253 4.090 4.350 -0.011 0.000 0.194 147 E C 1.986 178.594 176.600 0.014 0.000 0.997 147 E CA 1.395 57.810 56.400 0.026 0.000 0.801 147 E CB -0.339 29.386 29.700 0.041 0.000 0.746 147 E HN 0.542 nan 8.360 nan 0.000 0.450 148 A N 1.086 123.912 122.820 0.009 0.000 1.902 148 A HA -0.203 4.110 4.320 -0.011 0.000 0.217 148 A C 1.827 179.400 177.584 -0.019 0.000 1.181 148 A CA 1.850 53.891 52.037 0.006 0.000 0.623 148 A CB -0.496 18.510 19.000 0.009 0.000 0.818 148 A HN 0.270 nan 8.150 nan 0.000 0.443 149 D N -0.547 119.836 120.400 -0.029 0.000 2.178 149 D HA -0.096 4.538 4.640 -0.011 0.000 0.202 149 D C 2.179 178.411 176.300 -0.114 0.000 0.974 149 D CA 0.884 54.856 54.000 -0.047 0.000 0.841 149 D CB -0.302 40.481 40.800 -0.028 0.000 0.953 149 D HN 0.440 nan 8.370 nan 0.000 0.478 150 R N 0.303 120.704 120.500 -0.165 0.000 2.081 150 R HA 0.004 4.338 4.340 -0.011 0.000 0.235 150 R C 2.359 178.241 176.300 -0.696 0.000 1.131 150 R CA 0.789 56.632 56.100 -0.428 0.000 0.960 150 R CB -0.052 30.049 30.300 -0.331 0.000 0.856 150 R HN 0.152 nan 8.270 nan 0.000 0.436 151 R N -0.150 120.205 120.500 -0.241 0.000 2.081 151 R HA -0.100 4.233 4.340 -0.011 0.000 0.235 151 R C 2.401 178.686 176.300 -0.025 0.000 1.131 151 R CA 1.341 57.437 56.100 -0.006 0.000 0.960 151 R CB -0.559 29.794 30.300 0.088 0.000 0.856 151 R HN 0.344 nan 8.270 nan 0.000 0.436 152 G N 1.746 110.509 108.800 -0.061 0.000 2.514 152 G HA2 -0.317 3.637 3.960 -0.011 0.000 0.217 152 G HA3 -0.317 3.637 3.960 -0.011 0.000 0.217 152 G C 1.354 176.223 174.900 -0.052 0.000 1.198 152 G CA 0.901 45.976 45.100 -0.042 0.000 0.780 152 G HN 0.257 nan 8.290 nan 0.000 0.565 153 L N -0.415 120.752 121.223 -0.095 0.000 1.997 153 L HA -0.188 4.146 4.340 -0.011 0.000 0.216 153 L C 2.756 179.638 176.870 0.021 0.000 1.074 153 L CA 2.055 56.868 54.840 -0.044 0.000 0.763 153 L CB -0.714 41.276 42.059 -0.115 0.000 0.890 153 L HN 0.317 nan 8.230 nan 0.000 0.434 154 Y N 0.138 120.519 120.300 0.136 0.000 2.128 154 Y HA -0.181 4.362 4.550 -0.011 0.000 0.284 154 Y C 2.649 178.644 175.900 0.159 0.000 1.154 154 Y CA 1.012 59.238 58.100 0.211 0.000 1.149 154 Y CB -1.690 36.947 38.460 0.295 0.000 0.976 154 Y HN 0.347 nan 8.280 nan 0.000 0.505 155 A N -0.608 122.339 122.820 0.211 0.000 1.877 155 A HA -0.196 4.118 4.320 -0.011 0.000 0.216 155 A C 2.543 180.120 177.584 -0.011 0.000 1.186 155 A CA 2.064 54.150 52.037 0.082 0.000 0.620 155 A CB -1.157 17.866 19.000 0.037 0.000 0.822 155 A HN 0.396 nan 8.150 nan 0.000 0.443 156 S N -0.626 115.011 115.700 -0.106 0.000 2.370 156 S HA -0.141 4.322 4.470 -0.011 0.000 0.226 156 S C 1.889 176.372 174.600 -0.194 0.000 1.033 156 S CA 1.480 59.472 58.200 -0.347 0.000 1.011 156 S CB -0.416 62.314 63.200 -0.783 0.000 0.852 156 S HN 0.350 nan 8.310 nan 0.000 0.457 157 V N 1.582 121.462 119.914 -0.057 0.000 2.427 157 V HA -0.139 3.974 4.120 -0.011 0.000 0.248 157 V C 2.406 178.559 176.094 0.099 0.000 1.051 157 V CA 1.540 63.823 62.300 -0.029 0.000 1.048 157 V CB -0.563 30.969 31.823 -0.485 0.000 0.666 157 V HN 0.375 nan 8.190 nan 0.000 0.456 158 R N -0.191 120.379 120.500 0.116 0.000 2.105 158 R HA -0.146 4.188 4.340 -0.011 0.000 0.239 158 R C 2.169 178.463 176.300 -0.009 0.000 1.135 158 R CA 1.253 57.364 56.100 0.018 0.000 0.967 158 R CB -0.209 30.036 30.300 -0.091 0.000 0.861 158 R HN 0.464 nan 8.270 nan 0.000 0.442 159 E N -0.476 119.710 120.200 -0.022 0.000 2.427 159 E HA -0.079 4.264 4.350 -0.011 0.000 0.196 159 E C 0.809 177.275 176.600 -0.224 0.000 1.028 159 E CA 0.876 57.199 56.400 -0.129 0.000 0.864 159 E CB 0.164 29.750 29.700 -0.190 0.000 0.813 159 E HN 0.536 nan 8.360 nan 0.000 0.514 160 H N -1.013 118.074 119.070 0.029 0.000 2.923 160 H HA 0.264 4.814 4.556 -0.011 0.000 0.268 160 H C 0.133 175.576 175.328 0.191 0.000 1.148 160 H CA -0.126 56.015 56.048 0.155 0.000 1.146 160 H CB 1.180 31.099 29.762 0.262 0.000 1.607 160 H HN -0.044 nan 8.280 nan 0.000 0.566 161 L N 3.075 124.413 121.223 0.191 0.000 2.282 161 L HA 0.176 4.510 4.340 -0.011 0.000 0.288 161 L C 0.592 177.519 176.870 0.095 0.000 1.033 161 L CA -0.592 54.349 54.840 0.167 0.000 0.807 161 L CB 1.652 43.815 42.059 0.173 0.000 1.209 161 L HN 0.300 nan 8.230 nan 0.000 0.423 162 E N 3.979 124.230 120.200 0.085 0.000 2.374 162 E HA 0.331 4.674 4.350 -0.011 0.000 0.260 162 E C -2.498 174.122 176.600 0.034 0.000 1.101 162 E CA -2.105 54.315 56.400 0.034 0.000 0.907 162 E CB 0.013 29.720 29.700 0.012 0.000 1.014 162 E HN 0.255 nan 8.360 nan 0.000 0.427 163 P HA 0.060 nan 4.420 nan 0.000 0.265 163 P C 0.502 177.815 177.300 0.022 0.000 1.193 163 P CA 1.048 64.156 63.100 0.013 0.000 0.765 163 P CB 0.593 32.292 31.700 -0.002 0.000 0.823 164 G N 1.877 110.697 108.800 0.034 0.000 2.159 164 G HA2 -0.167 3.787 3.960 -0.011 0.000 0.256 164 G HA3 -0.167 3.787 3.960 -0.011 0.000 0.256 164 G C 0.613 175.547 174.900 0.056 0.000 0.977 164 G CA -0.188 44.935 45.100 0.040 0.000 0.652 164 G HN 0.897 nan 8.290 nan 0.000 0.531 165 G N -0.424 108.423 108.800 0.077 0.000 2.527 165 G HA2 0.495 4.448 3.960 -0.011 0.000 0.248 165 G HA3 0.495 4.448 3.960 -0.011 0.000 0.248 165 G C -0.102 174.884 174.900 0.143 0.000 1.231 165 G CA -0.208 44.952 45.100 0.100 0.000 0.838 165 G HN 0.371 nan 8.290 nan 0.000 0.570 166 K N 0.314 120.796 120.400 0.136 0.000 2.274 166 K HA 0.308 4.622 4.320 -0.011 0.000 0.262 166 K C -1.534 175.212 176.600 0.243 0.000 0.961 166 K CA -0.651 55.733 56.287 0.161 0.000 0.833 166 K CB 1.711 34.267 32.500 0.092 0.000 1.102 166 K HN 0.311 nan 8.250 nan 0.000 0.436 167 F N 5.854 125.839 119.950 0.057 0.000 2.388 167 F HA 0.394 4.919 4.527 -0.004 0.000 0.358 167 F C -1.189 174.608 175.800 -0.005 0.000 1.122 167 F CA -1.194 56.803 58.000 -0.005 0.000 1.056 167 F CB 0.322 39.230 39.000 -0.154 0.000 1.155 167 F HN 0.276 nan 8.300 nan 0.000 0.461 168 L N 7.048 128.274 121.223 0.004 0.000 2.346 168 L HA 0.617 4.950 4.340 -0.011 0.000 0.276 168 L C -1.328 175.531 176.870 -0.018 0.000 1.006 168 L CA -1.073 53.755 54.840 -0.019 0.000 0.817 168 L CB 1.941 44.168 42.059 0.280 0.000 1.272 168 L HN 0.429 nan 8.230 nan 0.000 0.421 169 L N 2.109 123.279 121.223 -0.088 0.000 2.408 169 L HA 0.533 4.866 4.340 -0.011 0.000 0.268 169 L C 0.001 176.905 176.870 0.057 0.000 0.986 169 L CA -0.230 54.603 54.840 -0.011 0.000 0.820 169 L CB 2.240 44.152 42.059 -0.246 0.000 1.303 169 L HN 0.627 nan 8.230 nan 0.000 0.411 170 S N 2.749 118.583 115.700 0.224 0.000 2.565 170 S HA 0.934 5.398 4.470 -0.011 0.000 0.290 170 S C -0.681 173.994 174.600 0.125 0.000 1.150 170 S CA -0.736 57.559 58.200 0.158 0.000 1.058 170 S CB 1.149 64.518 63.200 0.282 0.000 1.032 170 S HN 0.495 nan 8.310 nan 0.000 0.510 171 L N 1.843 123.101 121.223 0.059 0.000 2.476 171 L HA 0.639 4.972 4.340 -0.011 0.000 0.269 171 L C 0.157 177.002 176.870 -0.043 0.000 0.965 171 L CA -1.105 53.744 54.840 0.016 0.000 0.845 171 L CB 1.833 43.895 42.059 0.006 0.000 1.259 171 L HN 0.933 nan 8.230 nan 0.000 0.403 172 A N 4.289 127.085 122.820 -0.040 0.000 2.498 172 A HA 0.437 4.750 4.320 -0.011 0.000 0.239 172 A C -0.215 177.330 177.584 -0.064 0.000 1.068 172 A CA 0.251 52.244 52.037 -0.073 0.000 0.766 172 A CB 0.409 19.382 19.000 -0.046 0.000 1.003 172 A HN 0.820 nan 8.150 nan 0.000 0.497 173 M N 3.970 123.518 119.600 -0.087 0.000 2.046 173 M HA 0.324 4.798 4.480 -0.011 0.000 0.309 173 M C 0.301 176.566 176.300 -0.058 0.000 0.935 173 M CA -0.358 54.902 55.300 -0.067 0.000 0.915 173 M CB 1.054 33.605 32.600 -0.082 0.000 1.474 173 M HN 0.942 nan 8.290 nan 0.000 0.415 174 S N 3.029 118.706 115.700 -0.039 0.000 2.617 174 S HA 0.237 4.701 4.470 -0.011 0.000 0.259 174 S C 0.795 175.378 174.600 -0.030 0.000 1.301 174 S CA -0.461 57.720 58.200 -0.033 0.000 0.984 174 S CB 0.711 63.898 63.200 -0.023 0.000 0.954 174 S HN 0.759 nan 8.310 nan 0.000 0.572 175 E N 0.654 120.839 120.200 -0.026 0.000 2.110 175 E HA -0.148 4.196 4.350 -0.011 0.000 0.193 175 E C 2.266 178.857 176.600 -0.014 0.000 0.988 175 E CA 1.426 57.814 56.400 -0.021 0.000 0.804 175 E CB -0.603 29.086 29.700 -0.019 0.000 0.745 175 E HN 0.777 nan 8.360 nan 0.000 0.458 176 A N 1.318 124.132 122.820 -0.011 0.000 1.930 176 A HA 0.075 4.389 4.320 -0.011 0.000 0.215 176 A C 2.394 179.977 177.584 -0.002 0.000 1.176 176 A CA 1.382 53.417 52.037 -0.004 0.000 0.632 176 A CB -0.339 18.660 19.000 -0.002 0.000 0.819 176 A HN 0.249 nan 8.150 nan 0.000 0.445 177 A N 0.899 123.715 122.820 -0.007 0.000 1.969 177 A HA -0.154 4.160 4.320 -0.011 0.000 0.218 177 A C 1.930 179.508 177.584 -0.010 0.000 1.169 177 A CA 1.665 53.697 52.037 -0.007 0.000 0.635 177 A CB -0.543 18.450 19.000 -0.012 0.000 0.810 177 A HN 0.781 nan 8.150 nan 0.000 0.445 178 E N -0.414 119.777 120.200 -0.016 0.000 2.299 178 E HA 0.072 4.416 4.350 -0.011 0.000 0.193 178 E C 0.483 177.077 176.600 -0.010 0.000 0.998 178 E CA 0.485 56.875 56.400 -0.017 0.000 0.851 178 E CB -0.169 29.516 29.700 -0.025 0.000 0.795 178 E HN 0.319 nan 8.360 nan 0.000 0.492 179 S N 1.383 117.079 115.700 -0.006 0.000 2.576 179 S HA 0.051 4.515 4.470 -0.011 0.000 0.276 179 S C -0.054 174.547 174.600 0.001 0.000 1.339 179 S CA -0.469 57.729 58.200 -0.002 0.000 1.039 179 S CB 1.028 64.228 63.200 0.000 0.000 0.902 179 S HN 0.243 nan 8.310 nan 0.000 0.516 180 E N 2.850 123.050 120.200 0.000 0.000 2.366 180 E HA 0.200 4.544 4.350 -0.011 0.000 0.266 180 E C -2.357 174.246 176.600 0.006 0.000 1.015 180 E CA -1.423 54.977 56.400 0.001 0.000 0.906 180 E CB 0.118 29.818 29.700 -0.001 0.000 0.979 180 E HN 0.186 nan 8.360 nan 0.000 0.443 181 P HA 0.027 nan 4.420 nan 0.000 0.267 181 P C -0.961 176.342 177.300 0.005 0.000 1.205 181 P CA -0.437 62.671 63.100 0.014 0.000 0.765 181 P CB 0.376 32.085 31.700 0.014 0.000 0.828 182 L N 3.039 124.269 121.223 0.011 0.000 2.530 182 L HA 0.089 4.422 4.340 -0.011 0.000 0.273 182 L C 0.411 177.273 176.870 -0.013 0.000 1.141 182 L CA 0.255 55.099 54.840 0.005 0.000 0.905 182 L CB -0.694 41.374 42.059 0.015 0.000 1.202 182 L HN 0.353 nan 8.230 nan 0.000 0.473 183 E N 5.283 125.480 120.200 -0.005 0.000 2.259 183 E HA 0.215 4.559 4.350 -0.011 0.000 0.281 183 E C -0.562 176.046 176.600 0.014 0.000 1.037 183 E CA -0.366 56.036 56.400 0.002 0.000 0.854 183 E CB 0.564 30.282 29.700 0.030 0.000 1.051 183 E HN 0.571 nan 8.360 nan 0.000 0.409 184 R N 3.714 124.210 120.500 -0.008 0.000 2.393 184 R HA 0.320 4.653 4.340 -0.011 0.000 0.310 184 R C -0.438 175.843 176.300 -0.030 0.000 0.968 184 R CA -0.652 55.440 56.100 -0.013 0.000 0.867 184 R CB 1.394 31.675 30.300 -0.032 0.000 1.124 184 R HN 0.369 nan 8.270 nan 0.000 0.450 185 K N 2.251 122.616 120.400 -0.058 0.000 2.164 185 K HA 0.234 4.548 4.320 -0.011 0.000 0.258 185 K C -0.795 175.727 176.600 -0.131 0.000 0.951 185 K CA -0.508 55.674 56.287 -0.175 0.000 0.844 185 K CB 1.961 34.380 32.500 -0.135 0.000 1.099 185 K HN 0.465 nan 8.250 nan 0.000 0.435 186 Q N 2.229 121.933 119.800 -0.160 0.000 2.315 186 Q HA 0.196 4.530 4.340 -0.011 0.000 0.273 186 Q C -1.570 174.383 176.000 -0.079 0.000 1.053 186 Q CA -0.734 55.016 55.803 -0.088 0.000 0.817 186 Q CB 1.911 30.614 28.738 -0.057 0.000 1.326 186 Q HN 0.417 nan 8.270 nan 0.000 0.423 187 E N 2.734 122.909 120.200 -0.043 0.000 2.167 187 E HA 0.478 4.821 4.350 -0.011 0.000 0.284 187 E C -1.128 175.480 176.600 0.013 0.000 1.016 187 E CA -0.010 56.381 56.400 -0.015 0.000 0.817 187 E CB 1.094 30.785 29.700 -0.015 0.000 1.080 187 E HN 0.401 nan 8.360 nan 0.000 0.397 188 L N 5.421 126.676 121.223 0.054 0.000 2.401 188 L HA 0.552 4.886 4.340 -0.011 0.000 0.266 188 L C -2.156 174.802 176.870 0.146 0.000 0.991 188 L CA -1.898 52.991 54.840 0.081 0.000 0.818 188 L CB 2.258 44.357 42.059 0.067 0.000 1.321 188 L HN 0.472 nan 8.230 nan 0.000 0.413 189 P HA 0.574 nan 4.420 nan 0.000 0.315 189 P C -0.501 176.900 177.300 0.169 0.000 1.370 189 P CA -0.213 62.956 63.100 0.114 0.000 0.854 189 P CB 1.161 32.892 31.700 0.052 0.000 2.140 194 R N 1.919 122.395 120.500 -0.040 0.000 2.449 194 R HA 0.388 4.722 4.340 -0.011 0.000 0.296 194 R C -0.063 176.061 176.300 -0.293 0.000 1.047 194 R CA -0.149 55.842 56.100 -0.181 0.000 1.018 194 R CB 0.286 30.455 30.300 -0.219 0.000 0.962 194 R HN 0.068 nan 8.270 nan 0.000 0.428 195 R N 3.854 124.159 120.500 -0.325 0.000 2.404 195 R HA 0.221 4.555 4.340 -0.011 0.000 0.291 195 R C -0.976 175.064 176.300 -0.433 0.000 1.025 195 R CA -0.344 55.614 56.100 -0.236 0.000 0.991 195 R CB 1.031 31.263 30.300 -0.113 0.000 1.053 195 R HN 0.544 nan 8.270 nan 0.000 0.479 196 Y N -0.298 119.996 120.300 -0.010 0.000 2.536 196 Y HA 0.348 4.891 4.550 -0.011 0.000 0.347 196 Y C -0.076 175.807 175.900 -0.028 0.000 1.000 196 Y CA -1.078 57.016 58.100 -0.010 0.000 1.051 196 Y CB 2.000 40.455 38.460 -0.007 0.000 1.259 196 Y HN 0.141 nan 8.280 nan 0.000 0.468 197 V N 3.939 123.931 119.914 0.130 0.000 2.347 197 V HA 0.299 4.412 4.120 -0.011 0.000 0.280 197 V C -0.742 175.330 176.094 -0.036 0.000 1.021 197 V CA -0.668 61.628 62.300 -0.005 0.000 0.847 197 V CB 1.193 33.000 31.823 -0.025 0.000 0.990 197 V HN 0.530 nan 8.190 nan 0.000 0.444 198 L N 5.606 126.761 121.223 -0.114 0.000 2.264 198 L HA 0.587 4.920 4.340 -0.011 0.000 0.289 198 L C -0.439 176.283 176.870 -0.248 0.000 1.044 198 L CA 0.249 55.028 54.840 -0.101 0.000 0.807 198 L CB 0.573 42.599 42.059 -0.055 0.000 1.192 198 L HN 0.652 nan 8.230 nan 0.000 0.425 199 H N 3.548 122.614 119.070 -0.006 0.000 2.476 199 H HA 0.677 5.227 4.556 -0.010 0.000 0.328 199 H C -0.810 174.490 175.328 -0.046 0.000 1.073 199 H CA -0.546 55.488 56.048 -0.023 0.000 1.229 199 H CB 1.654 31.405 29.762 -0.018 0.000 1.432 199 H HN 0.453 nan 8.280 nan 0.000 0.477 200 V N 4.387 124.311 119.914 0.016 0.000 2.540 200 V HA 0.518 4.632 4.120 -0.011 0.000 0.302 200 V C -0.019 175.977 176.094 -0.164 0.000 1.035 200 V CA -0.853 61.396 62.300 -0.085 0.000 0.873 200 V CB 1.692 33.438 31.823 -0.129 0.000 0.992 200 V HN 0.757 nan 8.190 nan 0.000 0.428 201 R N 1.680 122.056 120.500 -0.207 0.000 2.795 201 R HA 0.642 4.976 4.340 -0.011 0.000 0.275 201 R C -1.378 174.735 176.300 -0.312 0.000 0.981 201 R CA -0.979 54.981 56.100 -0.233 0.000 0.917 201 R CB 2.536 32.788 30.300 -0.081 0.000 1.202 201 R HN 0.814 nan 8.270 nan 0.000 0.469 202 H N 1.674 120.753 119.070 0.014 0.000 2.587 202 H HA 0.316 4.865 4.556 -0.013 0.000 0.325 202 H C -0.607 174.726 175.328 0.008 0.000 1.012 202 H CA -0.650 55.405 56.048 0.010 0.000 1.213 202 H CB 1.253 31.020 29.762 0.008 0.000 1.431 202 H HN 0.107 nan 8.280 nan 0.000 0.492 203 L N 5.051 126.346 121.223 0.119 0.000 2.292 203 L HA 0.357 4.690 4.340 -0.011 0.000 0.284 203 L C -1.757 175.148 176.870 0.059 0.000 1.065 203 L CA -2.177 52.703 54.840 0.067 0.000 0.806 203 L CB 0.271 42.357 42.059 0.045 0.000 1.175 203 L HN 0.449 nan 8.230 nan 0.000 0.431 204 P HA 0.122 nan 4.420 nan 0.000 0.266 204 P C -0.132 177.183 177.300 0.024 0.000 1.195 204 P CA -0.107 63.009 63.100 0.027 0.000 0.768 204 P CB 1.569 33.280 31.700 0.017 0.000 0.838 205 A N 1.986 124.818 122.820 0.020 0.000 1.852 205 A HA 0.208 4.522 4.320 -0.011 0.000 0.205 205 A C 0.367 177.963 177.584 0.019 0.000 1.757 205 A CA 0.297 52.348 52.037 0.023 0.000 1.088 205 A CB 0.203 19.218 19.000 0.025 0.000 1.079 205 A HN 0.591 nan 8.150 nan 0.000 0.524 206 E N 0.167 120.374 120.200 0.012 0.000 2.321 206 E HA 0.489 4.833 4.350 -0.011 0.000 0.278 206 E C -1.611 174.989 176.600 -0.001 0.000 0.902 206 E CA -0.330 56.075 56.400 0.008 0.000 0.758 206 E CB 1.748 31.454 29.700 0.011 0.000 1.213 206 E HN 0.451 nan 8.360 nan 0.000 0.426 207 E N 2.283 122.481 120.200 -0.004 0.000 2.339 207 E HA 0.463 4.806 4.350 -0.011 0.000 0.262 207 E C -0.773 175.818 176.600 -0.014 0.000 0.934 207 E CA -1.041 55.353 56.400 -0.010 0.000 0.802 207 E CB 1.549 31.243 29.700 -0.011 0.000 1.275 207 E HN 0.294 nan 8.360 nan 0.000 0.427 208 I N 1.771 122.329 120.570 -0.020 0.000 2.378 208 I HA 0.164 4.328 4.170 -0.011 0.000 0.291 208 I C -0.178 175.923 176.117 -0.028 0.000 0.992 208 I CA -0.458 60.825 61.300 -0.028 0.000 1.154 208 I CB 1.263 39.241 38.000 -0.037 0.000 1.315 208 I HN 0.497 nan 8.210 nan 0.000 0.448 209 Q N 5.412 125.197 119.800 -0.025 0.000 2.323 209 Q HA 0.163 4.497 4.340 -0.011 0.000 0.257 209 Q C -0.343 175.639 176.000 -0.030 0.000 1.022 209 Q CA -0.070 55.721 55.803 -0.020 0.000 0.919 209 Q CB 0.901 29.638 28.738 -0.002 0.000 1.220 209 Q HN 0.574 nan 8.270 nan 0.000 0.427 210 E N 4.779 124.960 120.200 -0.031 0.000 2.166 210 E HA 0.370 4.714 4.350 -0.011 0.000 0.275 210 E C -1.314 175.268 176.600 -0.031 0.000 0.941 210 E CA -0.595 55.784 56.400 -0.034 0.000 0.784 210 E CB 1.067 30.748 29.700 -0.031 0.000 1.115 210 E HN 0.619 nan 8.360 nan 0.000 0.399 211 I N 2.731 123.284 120.570 -0.029 0.000 2.509 211 I HA 0.254 4.417 4.170 -0.011 0.000 0.293 211 I C -0.880 175.204 176.117 -0.055 0.000 1.020 211 I CA -0.291 60.967 61.300 -0.070 0.000 1.088 211 I CB 2.350 40.258 38.000 -0.152 0.000 1.267 211 I HN 0.413 nan 8.210 nan 0.000 0.430 212 T N 7.133 121.652 114.554 -0.059 0.000 2.906 212 T HA 0.522 4.865 4.350 -0.011 0.000 0.302 212 T C -0.046 174.626 174.700 -0.046 0.000 1.002 212 T CA -0.270 61.803 62.100 -0.045 0.000 0.988 212 T CB 0.896 69.756 68.868 -0.013 0.000 0.972 212 T HN 0.378 nan 8.240 nan 0.000 0.447 213 I N 2.254 122.808 120.570 -0.026 0.000 2.519 213 I HA 0.645 4.809 4.170 -0.011 0.000 0.287 213 I C -0.031 176.159 176.117 0.121 0.000 1.047 213 I CA -0.507 60.824 61.300 0.051 0.000 1.381 213 I CB 0.093 38.176 38.000 0.139 0.000 1.417 213 I HN 1.001 nan 8.210 nan 0.000 0.540 214 H N 5.108 124.212 119.070 0.057 0.000 3.018 214 H HA 0.564 5.114 4.556 -0.011 0.000 0.334 214 H C -2.513 172.841 175.328 0.043 0.000 0.983 214 H CA -1.606 54.477 56.048 0.058 0.000 1.363 214 H CB 1.700 31.516 29.762 0.090 0.000 1.668 214 H HN 0.766 nan 8.280 nan 0.000 0.513 215 P HA 0.142 nan 4.420 nan 0.000 0.275 215 P C 0.286 177.540 177.300 -0.076 0.000 1.276 215 P CA -0.273 62.851 63.100 0.039 0.000 0.782 215 P CB 1.155 32.885 31.700 0.050 0.000 0.851 216 A N 2.796 125.562 122.820 -0.091 0.000 2.259 216 A HA -0.082 4.231 4.320 -0.011 0.000 0.212 216 A C 0.929 178.443 177.584 -0.116 0.000 1.178 216 A CA 0.502 52.452 52.037 -0.145 0.000 0.734 216 A CB -1.096 17.853 19.000 -0.085 0.000 0.774 216 A HN 0.702 nan 8.150 nan 0.000 0.481 226 C N 2.323 121.654 119.300 0.051 0.000 2.366 226 C HA 0.896 5.349 4.460 -0.011 0.000 0.345 226 C C 0.791 175.846 174.990 0.109 0.000 1.209 226 C CA -0.221 58.870 59.018 0.122 0.000 2.050 226 C CB 1.461 29.358 27.740 0.261 0.000 2.359 226 C HN 0.835 nan 8.230 nan 0.000 0.527 227 T N 0.687 115.335 114.554 0.158 0.000 2.912 227 T HA 0.587 4.931 4.350 -0.011 0.000 0.299 227 T C -1.635 173.221 174.700 0.261 0.000 1.052 227 T CA -0.224 61.954 62.100 0.130 0.000 0.996 227 T CB 1.006 69.922 68.868 0.079 0.000 1.070 227 T HN 0.833 nan 8.240 nan 0.000 0.465 228 H N 1.421 120.527 119.070 0.059 0.000 3.129 228 H HA 0.454 5.002 4.556 -0.012 0.000 0.342 228 H C -1.118 174.242 175.328 0.053 0.000 1.092 228 H CA -0.506 55.606 56.048 0.107 0.000 1.310 228 H CB 0.973 30.867 29.762 0.219 0.000 1.932 228 H HN 0.411 nan 8.280 nan 0.000 0.507 229 R N 3.656 123.882 120.500 -0.457 0.000 2.343 229 R HA 0.529 4.862 4.340 -0.011 0.000 0.320 229 R C -0.423 175.589 176.300 -0.480 0.000 0.956 229 R CA -0.923 54.976 56.100 -0.335 0.000 0.836 229 R CB 1.516 31.704 30.300 -0.187 0.000 1.151 229 R HN 0.694 nan 8.270 nan 0.000 0.450 230 R N 1.331 121.699 120.500 -0.220 0.000 2.807 230 R HA 0.447 4.780 4.340 -0.011 0.000 0.276 230 R C -0.696 175.581 176.300 -0.039 0.000 0.979 230 R CA -1.120 54.922 56.100 -0.096 0.000 0.928 230 R CB 1.692 32.023 30.300 0.053 0.000 1.191 230 R HN 0.392 nan 8.270 nan 0.000 0.471 231 R N 1.517 122.004 120.500 -0.021 0.000 2.590 231 R HA 0.159 4.492 4.340 -0.011 0.000 0.274 231 R C -1.069 175.233 176.300 0.003 0.000 1.061 231 R CA -0.253 55.842 56.100 -0.009 0.000 1.081 231 R CB 0.511 30.810 30.300 -0.001 0.000 0.984 231 R HN 0.599 nan 8.270 nan 0.000 0.448 232 L N 6.062 127.286 121.223 0.002 0.000 2.529 232 L HA 0.336 4.670 4.340 -0.011 0.000 0.260 232 L C -1.521 175.353 176.870 0.007 0.000 0.997 232 L CA -0.256 54.586 54.840 0.004 0.000 0.885 232 L CB 1.386 43.444 42.059 -0.003 0.000 1.185 232 L HN 0.608 nan 8.230 nan 0.000 0.442 233 L N 3.839 125.071 121.223 0.015 0.000 2.397 233 L HA 0.631 4.965 4.340 -0.011 0.000 0.271 233 L C 0.903 177.782 176.870 0.015 0.000 1.148 233 L CA -0.252 54.601 54.840 0.022 0.000 0.825 233 L CB 1.157 43.239 42.059 0.039 0.000 1.117 233 L HN 0.759 nan 8.230 nan 0.000 0.456 234 A N 4.328 127.157 122.820 0.015 0.000 2.409 234 A HA 0.360 4.673 4.320 -0.011 0.000 0.262 234 A C -1.676 175.914 177.584 0.010 0.000 1.113 234 A CA -1.204 50.838 52.037 0.008 0.000 0.790 234 A CB 0.219 19.225 19.000 0.010 0.000 1.046 234 A HN 0.597 nan 8.150 nan 0.000 0.496 235 P HA -0.171 nan 4.420 nan 0.000 0.216 235 P C 0.604 177.903 177.300 -0.000 0.000 1.150 235 P CA 1.397 64.496 63.100 -0.003 0.000 0.843 235 P CB 0.185 31.877 31.700 -0.015 0.000 0.787 236 D N -0.933 119.468 120.400 0.001 0.000 2.133 236 D HA -0.200 4.433 4.640 -0.011 0.000 0.195 236 D C 2.007 178.314 176.300 0.012 0.000 0.997 236 D CA 1.201 55.204 54.000 0.004 0.000 0.840 236 D CB -0.597 40.207 40.800 0.006 0.000 0.947 236 D HN 0.139 nan 8.370 nan 0.000 0.452 237 Q N 0.904 120.716 119.800 0.021 0.000 2.002 237 Q HA -0.126 4.207 4.340 -0.011 0.000 0.204 237 Q C 2.144 178.171 176.000 0.046 0.000 0.988 237 Q CA 1.422 57.246 55.803 0.035 0.000 0.843 237 Q CB -0.599 28.163 28.738 0.040 0.000 0.908 237 Q HN 0.148 nan 8.270 nan 0.000 0.420 238 V N -0.276 119.668 119.914 0.051 0.000 2.332 238 V HA -0.261 3.852 4.120 -0.011 0.000 0.248 238 V C 2.396 178.486 176.094 -0.007 0.000 1.055 238 V CA 1.690 64.031 62.300 0.069 0.000 1.038 238 V CB -0.773 31.093 31.823 0.072 0.000 0.651 238 V HN 0.269 nan 8.190 nan 0.000 0.450 239 V N -0.111 119.790 119.914 -0.022 0.000 2.287 239 V HA -0.299 3.815 4.120 -0.011 0.000 0.248 239 V C 2.624 178.698 176.094 -0.034 0.000 1.053 239 V CA 2.244 64.518 62.300 -0.043 0.000 1.027 239 V CB -0.793 31.014 31.823 -0.028 0.000 0.646 239 V HN 0.489 nan 8.190 nan 0.000 0.447 240 R N -0.252 120.244 120.500 -0.008 0.000 2.091 240 R HA -0.199 4.135 4.340 -0.011 0.000 0.238 240 R C 2.298 178.595 176.300 -0.005 0.000 1.136 240 R CA 1.823 57.924 56.100 0.003 0.000 0.959 240 R CB -0.342 29.970 30.300 0.019 0.000 0.856 240 R HN 0.632 nan 8.270 nan 0.000 0.437 241 E N 0.617 120.813 120.200 -0.006 0.000 2.110 241 E HA -0.169 4.174 4.350 -0.011 0.000 0.193 241 E C 2.091 178.552 176.600 -0.232 0.000 0.988 241 E CA 0.937 57.328 56.400 -0.015 0.000 0.804 241 E CB -0.077 29.711 29.700 0.145 0.000 0.745 241 E HN 0.282 nan 8.360 nan 0.000 0.458 242 L N 0.406 121.442 121.223 -0.312 0.000 2.017 242 L HA -0.198 4.136 4.340 -0.011 0.000 0.208 242 L C 2.488 179.349 176.870 -0.015 0.000 1.073 242 L CA 0.831 55.480 54.840 -0.320 0.000 0.745 242 L CB -0.411 41.500 42.059 -0.246 0.000 0.894 242 L HN 0.051 nan 8.230 nan 0.000 0.432 243 V N -0.091 119.823 119.914 0.001 0.000 2.287 243 V HA -0.336 3.777 4.120 -0.011 0.000 0.248 243 V C 2.635 178.747 176.094 0.029 0.000 1.053 243 V CA 2.147 64.471 62.300 0.039 0.000 1.027 243 V CB -0.683 31.153 31.823 0.023 0.000 0.646 243 V HN 0.467 nan 8.190 nan 0.000 0.447 244 R N 0.916 121.426 120.500 0.016 0.000 2.139 244 R HA -0.180 4.153 4.340 -0.011 0.000 0.243 244 R C 2.150 178.474 176.300 0.041 0.000 1.145 244 R CA 1.896 58.013 56.100 0.029 0.000 0.976 244 R CB -0.305 30.018 30.300 0.040 0.000 0.866 244 R HN 0.655 nan 8.270 nan 0.000 0.449 245 S N -2.366 113.362 115.700 0.046 0.000 2.556 245 S HA 0.262 4.725 4.470 -0.011 0.000 0.216 245 S C 1.077 175.692 174.600 0.025 0.000 0.970 245 S CA 0.200 58.453 58.200 0.088 0.000 0.912 245 S CB 1.095 64.402 63.200 0.179 0.000 0.790 245 S HN 0.587 nan 8.310 nan 0.000 0.504 246 G N 0.072 108.865 108.800 -0.012 0.000 2.480 246 G HA2 -0.089 3.864 3.960 -0.011 0.000 0.193 246 G HA3 -0.089 3.864 3.960 -0.011 0.000 0.193 246 G C -0.143 174.654 174.900 -0.172 0.000 1.004 246 G CA -0.563 44.453 45.100 -0.139 0.000 0.696 246 G HN 0.413 nan 8.290 nan 0.000 0.478 247 F N 2.521 122.469 119.950 -0.002 0.000 2.410 247 F HA 0.518 5.040 4.527 -0.008 0.000 0.334 247 F C 0.334 176.136 175.800 0.005 0.000 1.134 247 F CA -0.317 57.694 58.000 0.019 0.000 1.227 247 F CB 0.731 39.758 39.000 0.044 0.000 1.194 247 F HN -0.114 nan 8.300 nan 0.000 0.571 248 D N 1.683 122.211 120.400 0.214 0.000 2.249 248 D HA 0.264 4.897 4.640 -0.011 0.000 0.246 248 D C -0.605 175.777 176.300 0.137 0.000 1.114 248 D CA -0.124 53.954 54.000 0.130 0.000 0.854 248 D CB 1.806 42.658 40.800 0.088 0.000 1.132 248 D HN 0.054 nan 8.370 nan 0.000 0.461 249 V N 4.009 123.970 119.914 0.077 0.000 2.348 249 V HA 0.116 4.230 4.120 -0.011 0.000 0.270 249 V C 1.523 177.632 176.094 0.025 0.000 1.037 249 V CA -0.384 61.937 62.300 0.034 0.000 0.872 249 V CB 0.676 32.497 31.823 -0.002 0.000 1.002 249 V HN 0.465 nan 8.190 nan 0.000 0.464 250 I N 2.191 122.776 120.570 0.025 0.000 3.427 250 I HA 0.690 4.854 4.170 -0.011 0.000 0.288 250 I C 0.791 176.913 176.117 0.009 0.000 1.249 250 I CA 0.454 61.767 61.300 0.022 0.000 1.421 250 I CB 0.290 38.309 38.000 0.031 0.000 1.086 250 I HN 0.509 nan 8.210 nan 0.000 0.448 251 A N 0.874 123.693 122.820 -0.003 0.000 2.594 251 A HA 0.732 5.045 4.320 -0.011 0.000 0.296 251 A C -1.418 176.154 177.584 -0.019 0.000 1.061 251 A CA -0.534 51.498 52.037 -0.008 0.000 0.689 251 A CB 1.226 20.221 19.000 -0.008 0.000 1.280 251 A HN 0.301 nan 8.150 nan 0.000 0.406 252 Q N 1.011 120.804 119.800 -0.013 0.000 2.337 252 Q HA 0.522 4.856 4.340 -0.011 0.000 0.260 252 Q C -1.343 174.660 176.000 0.005 0.000 0.982 252 Q CA -0.408 55.388 55.803 -0.011 0.000 0.734 252 Q CB 2.301 31.032 28.738 -0.012 0.000 1.272 252 Q HN 0.613 nan 8.270 nan 0.000 0.461 253 T N 3.253 117.818 114.554 0.019 0.000 2.809 253 T HA 0.404 4.748 4.350 -0.011 0.000 0.296 253 T C -2.486 172.283 174.700 0.116 0.000 1.015 253 T CA -1.739 60.387 62.100 0.044 0.000 0.954 253 T CB 0.868 69.746 68.868 0.018 0.000 0.950 253 T HN 0.228 nan 8.240 nan 0.000 0.450 254 P HA 0.418 nan 4.420 nan 0.000 0.269 254 P C -0.768 176.641 177.300 0.182 0.000 1.215 254 P CA -0.330 62.812 63.100 0.070 0.000 0.780 254 P CB 0.261 31.966 31.700 0.009 0.000 0.898 255 F N -1.427 118.493 119.950 -0.049 0.000 2.713 255 F HA 0.764 5.284 4.527 -0.012 0.000 0.311 255 F C -1.617 174.162 175.800 -0.036 0.000 1.141 255 F CA -1.759 56.214 58.000 -0.045 0.000 0.939 255 F CB 0.732 39.696 39.000 -0.061 0.000 1.325 255 F HN 0.325 nan 8.300 nan 0.000 0.453 256 A N 1.412 124.265 122.820 0.056 0.000 2.276 256 A HA 0.505 4.819 4.320 -0.011 0.000 0.300 256 A C 0.970 178.565 177.584 0.019 0.000 1.235 256 A CA 0.030 52.039 52.037 -0.047 0.000 0.867 256 A CB 0.266 19.278 19.000 0.020 0.000 1.137 256 A HN 1.238 nan 8.150 nan 0.000 0.527 257 S N 2.840 118.449 115.700 -0.151 0.000 2.359 257 S HA -0.135 4.329 4.470 -0.011 0.000 0.224 257 S C 1.596 176.252 174.600 0.093 0.000 1.035 257 S CA 1.595 59.791 58.200 -0.006 0.000 1.018 257 S CB -0.581 62.573 63.200 -0.077 0.000 0.876 257 S HN 1.186 nan 8.310 nan 0.000 0.448 258 G N -0.138 108.685 108.800 0.039 0.000 3.088 258 G HA2 0.439 4.393 3.960 -0.011 0.000 0.212 258 G HA3 0.439 4.393 3.960 -0.011 0.000 0.212 258 G C 1.015 175.944 174.900 0.048 0.000 1.173 258 G CA 0.035 45.158 45.100 0.038 0.000 0.779 258 G HN 1.412 nan 8.290 nan 0.000 0.540 259 G N -1.807 107.039 108.800 0.077 0.000 2.176 259 G HA2 0.220 4.173 3.960 -0.011 0.000 0.253 259 G HA3 0.220 4.173 3.960 -0.011 0.000 0.253 259 G C 0.241 175.171 174.900 0.049 0.000 0.979 259 G CA 0.427 45.572 45.100 0.074 0.000 0.641 259 G HN 1.677 nan 8.290 nan 0.000 0.530 260 A N -1.483 121.358 122.820 0.035 0.000 2.589 260 A HA 1.063 5.377 4.320 -0.011 0.000 0.296 260 A C 1.040 178.630 177.584 0.010 0.000 1.062 260 A CA 1.263 53.312 52.037 0.021 0.000 0.686 260 A CB 0.917 19.926 19.000 0.014 0.000 1.282 260 A HN 2.374 nan 8.150 nan 0.000 0.404 261 G N 0.815 109.618 108.800 0.006 0.000 2.527 261 G HA2 -0.061 3.892 3.960 -0.011 0.000 0.227 261 G HA3 -0.061 3.892 3.960 -0.011 0.000 0.227 261 G C -0.094 174.800 174.900 -0.010 0.000 1.291 261 G CA -0.102 44.996 45.100 -0.003 0.000 0.904 261 G HN 1.036 nan 8.290 nan 0.000 0.577 262 R N 0.735 121.223 120.500 -0.020 0.000 2.585 262 R HA 0.195 4.528 4.340 -0.011 0.000 0.275 262 R C 0.288 176.558 176.300 -0.049 0.000 1.018 262 R CA 0.438 56.520 56.100 -0.030 0.000 1.072 262 R CB 0.196 30.475 30.300 -0.034 0.000 0.953 262 R HN 0.423 nan 8.270 nan 0.000 0.419 263 K N 2.912 123.280 120.400 -0.053 0.000 2.310 263 K HA 0.005 4.319 4.320 -0.011 0.000 0.290 263 K C -0.044 176.475 176.600 -0.134 0.000 1.077 263 K CA -0.065 56.168 56.287 -0.090 0.000 0.922 263 K CB 0.597 33.067 32.500 -0.050 0.000 1.057 263 K HN 0.551 nan 8.250 nan 0.000 0.479 264 D N 3.013 123.288 120.400 -0.207 0.000 2.479 264 D HA 0.091 4.725 4.640 -0.011 0.000 0.218 264 D C 0.228 176.361 176.300 -0.278 0.000 1.177 264 D CA 0.031 53.915 54.000 -0.193 0.000 0.830 264 D CB 0.399 41.108 40.800 -0.151 0.000 1.014 264 D HN 0.262 nan 8.370 nan 0.000 0.503 265 M N -0.089 119.244 119.600 -0.445 0.000 2.683 265 M HA 0.476 4.950 4.480 -0.011 0.000 0.274 265 M C -1.636 174.417 176.300 -0.411 0.000 1.272 265 M CA -1.081 53.888 55.300 -0.550 0.000 0.833 265 M CB 3.273 35.223 32.600 -1.084 0.000 1.708 265 M HN -0.336 nan 8.290 nan 0.000 0.463 266 V N 1.966 121.777 119.914 -0.172 0.000 2.638 266 V HA 0.436 4.549 4.120 -0.011 0.000 0.306 266 V C -1.052 175.143 176.094 0.169 0.000 1.052 266 V CA -0.728 61.592 62.300 0.034 0.000 0.885 266 V CB 2.163 33.982 31.823 -0.006 0.000 0.999 266 V HN 0.665 nan 8.190 nan 0.000 0.424 267 L N 5.544 126.898 121.223 0.219 0.000 2.278 267 L HA 0.490 4.823 4.340 -0.011 0.000 0.287 267 L C -0.307 176.527 176.870 -0.060 0.000 1.072 267 L CA 0.246 55.075 54.840 -0.018 0.000 0.819 267 L CB 1.206 43.111 42.059 -0.257 0.000 1.176 267 L HN 0.502 nan 8.230 nan 0.000 0.435 268 V N 5.002 124.862 119.914 -0.091 0.000 2.407 268 V HA 0.309 4.422 4.120 -0.011 0.000 0.278 268 V C -0.110 175.901 176.094 -0.137 0.000 1.037 268 V CA -0.692 61.544 62.300 -0.108 0.000 0.900 268 V CB 1.419 33.164 31.823 -0.130 0.000 0.983 268 V HN 0.677 nan 8.190 nan 0.000 0.459 269 E N 3.676 123.820 120.200 -0.093 0.000 2.134 269 E HA 0.705 5.049 4.350 -0.011 0.000 0.278 269 E C -0.393 176.173 176.600 -0.056 0.000 0.959 269 E CA -0.403 55.959 56.400 -0.064 0.000 0.783 269 E CB 1.959 31.649 29.700 -0.018 0.000 1.095 269 E HN 0.778 nan 8.360 nan 0.000 0.399 270 A N 2.562 125.341 122.820 -0.068 0.000 2.374 270 A HA 0.742 5.056 4.320 -0.011 0.000 0.317 270 A C -0.496 177.217 177.584 0.214 0.000 1.094 270 A CA -0.721 51.321 52.037 0.008 0.000 0.765 270 A CB 1.293 20.150 19.000 -0.239 0.000 1.268 270 A HN 0.430 nan 8.150 nan 0.000 0.438 271 V N -0.800 119.328 119.914 0.357 0.000 3.078 271 V HA 0.837 4.950 4.120 -0.011 0.000 0.311 271 V C -0.630 175.685 176.094 0.369 0.000 1.138 271 V CA -0.959 61.553 62.300 0.353 0.000 1.007 271 V CB 1.829 33.758 31.823 0.177 0.000 1.045 271 V HN 0.912 nan 8.190 nan 0.000 0.432 272 M N 5.288 125.006 119.600 0.198 0.000 2.113 272 M HA 0.685 5.159 4.480 -0.011 0.000 0.352 272 M C -2.167 174.125 176.300 -0.014 0.000 1.170 272 M CA -1.976 53.305 55.300 -0.031 0.000 1.053 272 M CB 0.676 33.200 32.600 -0.127 0.000 1.601 272 M HN 0.835 nan 8.290 nan 0.000 0.459 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 273 P CB 0.000 31.692 31.700 -0.014 0.000 0.726