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 2wir_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLSPILRQIL QQLXXXXXXX XDMDVKTVRE QFEKSSLILV KMANEPIHRV DATA SEQUENCE EDITIPGRGG PIRARVYRPR DGERLPAVVY YHGGGFVLGS VETHDHVCRR DATA SEQUENCE LANLSGAVVV SVDYRLAPEH KFPAAVEDAY DAAKWVADNY DKLGVDNGKI DATA SEQUENCE AVAGDSAGGN LAAVTAIMAR DRGESFVKYQ VLIYPAVNLT GSPTVSRVEY DATA SEQUENCE SGPEYVILTA DLMAWFGRQY FSKPQDALSP YASPIFADLS NLPPALVITA DATA SEQUENCE EYDPLRDEGE LYAHLLKTRG VRAVAVRYNG VIHGFVNFYP ILEEGREAVS DATA SEQUENCE QIAASIKSMA VA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.361 177.300 0.101 0.000 1.155 2 P CA 0.000 63.187 63.100 0.145 0.000 0.800 2 P CB 0.000 31.733 31.700 0.054 0.000 0.726 3 L N 1.363 122.528 121.223 -0.098 0.000 2.410 3 L HA 0.434 4.775 4.340 0.001 0.000 0.273 3 L C 0.654 177.496 176.870 -0.046 0.000 1.152 3 L CA 0.398 55.151 54.840 -0.144 0.000 0.855 3 L CB 0.330 42.228 42.059 -0.269 0.000 1.129 3 L HN 0.593 nan 8.230 nan 0.000 0.463 4 S N 4.976 120.668 115.700 -0.015 0.000 2.558 4 S HA 0.100 4.570 4.470 0.001 0.000 0.291 4 S C -1.754 172.830 174.600 -0.028 0.000 1.306 4 S CA -0.717 57.477 58.200 -0.010 0.000 1.056 4 S CB 0.164 63.362 63.200 -0.003 0.000 0.836 4 S HN 0.603 nan 8.310 nan 0.000 0.504 5 P HA -0.112 nan 4.420 nan 0.000 0.215 5 P C 1.546 178.831 177.300 -0.024 0.000 1.157 5 P CA 0.536 63.623 63.100 -0.022 0.000 0.874 5 P CB -0.073 31.621 31.700 -0.010 0.000 0.790 6 I N -1.344 119.217 120.570 -0.014 0.000 2.335 6 I HA -0.197 3.973 4.170 0.001 0.000 0.251 6 I C 1.923 178.018 176.117 -0.036 0.000 1.129 6 I CA 1.341 62.634 61.300 -0.012 0.000 1.402 6 I CB -0.898 37.107 38.000 0.009 0.000 1.069 6 I HN -0.177 nan 8.210 nan 0.000 0.424 7 L N 0.137 121.325 121.223 -0.057 0.000 2.156 7 L HA -0.070 4.271 4.340 0.001 0.000 0.208 7 L C 2.568 179.379 176.870 -0.098 0.000 1.095 7 L CA 1.464 56.242 54.840 -0.103 0.000 0.770 7 L CB -0.694 41.298 42.059 -0.111 0.000 0.914 7 L HN 0.157 nan 8.230 nan 0.000 0.439 8 R N -1.094 119.356 120.500 -0.084 0.000 2.082 8 R HA -0.221 4.119 4.340 0.001 0.000 0.234 8 R C 2.230 178.490 176.300 -0.066 0.000 1.136 8 R CA 1.829 57.878 56.100 -0.086 0.000 0.935 8 R CB -0.524 29.729 30.300 -0.079 0.000 0.842 8 R HN 0.412 nan 8.270 nan 0.000 0.430 9 Q N 0.594 120.365 119.800 -0.049 0.000 2.047 9 Q HA -0.252 4.089 4.340 0.001 0.000 0.211 9 Q C 2.111 178.093 176.000 -0.029 0.000 1.005 9 Q CA 2.170 57.953 55.803 -0.033 0.000 0.866 9 Q CB -0.239 28.487 28.738 -0.021 0.000 0.938 9 Q HN 0.341 nan 8.270 nan 0.000 0.414 10 I N 0.049 120.599 120.570 -0.034 0.000 2.099 10 I HA -0.357 3.814 4.170 0.001 0.000 0.239 10 I C 2.271 178.374 176.117 -0.023 0.000 1.066 10 I CA 1.236 62.523 61.300 -0.020 0.000 1.324 10 I CB -0.337 37.635 38.000 -0.048 0.000 1.037 10 I HN 0.271 nan 8.210 nan 0.000 0.401 11 L N 0.258 121.449 121.223 -0.053 0.000 2.013 11 L HA -0.336 4.004 4.340 0.001 0.000 0.212 11 L C 3.243 180.091 176.870 -0.037 0.000 1.073 11 L CA 2.200 57.014 54.840 -0.044 0.000 0.753 11 L CB -1.249 40.767 42.059 -0.072 0.000 0.890 11 L HN 0.413 nan 8.230 nan 0.000 0.432 12 Q N -0.197 119.575 119.800 -0.046 0.000 2.152 12 Q HA -0.324 4.016 4.340 0.001 0.000 0.206 12 Q C 2.227 178.212 176.000 -0.024 0.000 0.985 12 Q CA 2.844 58.623 55.803 -0.040 0.000 0.863 12 Q CB -1.470 27.244 28.738 -0.041 0.000 0.904 12 Q HN 0.691 nan 8.270 nan 0.000 0.422 13 Q N -0.214 119.577 119.800 -0.014 0.000 2.002 13 Q HA 0.212 4.552 4.340 0.001 0.000 0.204 13 Q C 1.632 177.632 176.000 -0.000 0.000 0.988 13 Q CA 1.479 57.280 55.803 -0.004 0.000 0.843 13 Q CB -0.600 28.142 28.738 0.006 0.000 0.908 13 Q HN 0.711 nan 8.270 nan 0.000 0.420 24 M N -0.101 119.468 119.600 -0.052 0.000 2.197 24 M HA 0.658 5.138 4.480 0.001 0.000 0.305 24 M C 0.248 176.591 176.300 0.071 0.000 1.162 24 M CA -0.398 54.865 55.300 -0.062 0.000 1.099 24 M CB 0.431 32.908 32.600 -0.204 0.000 1.430 24 M HN 0.217 nan 8.290 nan 0.000 0.481 25 D N 0.683 121.124 120.400 0.068 0.000 2.348 25 D HA 0.359 4.999 4.640 0.001 0.000 0.253 25 D C 1.257 177.668 176.300 0.185 0.000 1.161 25 D CA -0.143 53.931 54.000 0.124 0.000 0.876 25 D CB 1.400 42.247 40.800 0.079 0.000 1.160 25 D HN 0.377 nan 8.370 nan 0.000 0.459 26 V N 5.138 125.221 119.914 0.281 0.000 2.324 26 V HA -0.257 3.863 4.120 0.001 0.000 0.250 26 V C 2.516 178.746 176.094 0.227 0.000 1.060 26 V CA 1.892 64.401 62.300 0.349 0.000 1.042 26 V CB -0.445 31.534 31.823 0.259 0.000 0.650 26 V HN 0.623 nan 8.190 nan 0.000 0.450 27 K N -0.491 120.000 120.400 0.151 0.000 2.097 27 K HA -0.152 4.169 4.320 0.001 0.000 0.205 27 K C 2.188 178.850 176.600 0.103 0.000 1.050 27 K CA 1.725 58.080 56.287 0.113 0.000 0.938 27 K CB -0.211 32.338 32.500 0.082 0.000 0.718 27 K HN 0.533 nan 8.250 nan 0.000 0.442 28 T N 0.276 114.886 114.554 0.093 0.000 2.777 28 T HA -0.127 4.223 4.350 0.001 0.000 0.266 28 T C 1.710 176.456 174.700 0.076 0.000 1.040 28 T CA 1.244 63.385 62.100 0.068 0.000 1.141 28 T CB -0.153 68.741 68.868 0.044 0.000 0.868 28 T HN 0.087 nan 8.240 nan 0.000 0.444 29 V N 1.580 121.549 119.914 0.092 0.000 2.358 29 V HA -0.175 3.946 4.120 0.001 0.000 0.246 29 V C 2.517 178.717 176.094 0.176 0.000 1.047 29 V CA 1.689 64.048 62.300 0.097 0.000 1.035 29 V CB -0.396 31.453 31.823 0.043 0.000 0.658 29 V HN 0.370 nan 8.190 nan 0.000 0.452 30 R N -0.209 120.405 120.500 0.191 0.000 2.096 30 R HA -0.221 4.119 4.340 0.001 0.000 0.240 30 R C 2.285 178.698 176.300 0.188 0.000 1.139 30 R CA 2.308 58.528 56.100 0.199 0.000 0.952 30 R CB -0.456 29.938 30.300 0.156 0.000 0.854 30 R HN 0.643 nan 8.270 nan 0.000 0.436 31 E N 0.172 120.448 120.200 0.128 0.000 2.085 31 E HA -0.282 4.068 4.350 0.001 0.000 0.194 31 E C 2.087 178.740 176.600 0.088 0.000 0.994 31 E CA 1.387 57.842 56.400 0.091 0.000 0.801 31 E CB -0.030 29.707 29.700 0.061 0.000 0.743 31 E HN 0.188 nan 8.360 nan 0.000 0.453 32 Q N 0.522 120.382 119.800 0.099 0.000 2.050 32 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 32 Q C 1.823 177.884 176.000 0.103 0.000 0.980 32 Q CA 1.550 57.401 55.803 0.080 0.000 0.840 32 Q CB -0.511 28.271 28.738 0.073 0.000 0.898 32 Q HN 0.345 nan 8.270 nan 0.000 0.424 33 F N 0.744 120.719 119.950 0.043 0.000 2.126 33 F HA -0.174 4.353 4.527 0.001 0.000 0.299 33 F C 2.040 177.849 175.800 0.014 0.000 1.096 33 F CA 1.938 59.968 58.000 0.051 0.000 1.255 33 F CB -0.163 38.898 39.000 0.101 0.000 0.997 33 F HN 0.229 nan 8.300 nan 0.000 0.479 34 E N 0.841 121.115 120.200 0.124 0.000 2.051 34 E HA -0.271 4.079 4.350 0.001 0.000 0.192 34 E C 2.231 178.759 176.600 -0.120 0.000 0.991 34 E CA 1.909 58.312 56.400 0.006 0.000 0.799 34 E CB -0.341 29.404 29.700 0.075 0.000 0.748 34 E HN 0.449 nan 8.360 nan 0.000 0.449 35 K N -0.482 119.873 120.400 -0.076 0.000 2.097 35 K HA -0.095 4.226 4.320 0.001 0.000 0.206 35 K C 2.130 178.639 176.600 -0.152 0.000 1.049 35 K CA 1.603 57.836 56.287 -0.090 0.000 0.933 35 K CB -0.124 32.349 32.500 -0.046 0.000 0.717 35 K HN 0.042 nan 8.250 nan 0.000 0.442 36 S N 0.478 116.063 115.700 -0.191 0.000 2.355 36 S HA -0.094 4.376 4.470 0.001 0.000 0.222 36 S C 1.981 176.353 174.600 -0.380 0.000 1.031 36 S CA 1.429 59.481 58.200 -0.246 0.000 0.993 36 S CB -0.209 62.855 63.200 -0.226 0.000 0.859 36 S HN 0.352 nan 8.310 nan 0.000 0.453 37 S N 2.433 117.811 115.700 -0.537 0.000 2.365 37 S HA -0.049 4.422 4.470 0.001 0.000 0.225 37 S C 1.836 176.165 174.600 -0.451 0.000 1.039 37 S CA 1.178 59.030 58.200 -0.579 0.000 1.033 37 S CB -0.661 62.161 63.200 -0.629 0.000 0.887 37 S HN 0.386 nan 8.310 nan 0.000 0.447 38 L N 1.111 122.140 121.223 -0.323 0.000 2.191 38 L HA -0.080 4.261 4.340 0.001 0.000 0.212 38 L C 2.183 178.895 176.870 -0.262 0.000 1.103 38 L CA 0.860 55.543 54.840 -0.262 0.000 0.769 38 L CB -0.830 41.129 42.059 -0.167 0.000 0.908 38 L HN 0.309 nan 8.230 nan 0.000 0.438 39 I N 0.058 120.477 120.570 -0.252 0.000 2.163 39 I HA -0.322 3.848 4.170 0.001 0.000 0.243 39 I C 2.453 178.406 176.117 -0.273 0.000 1.085 39 I CA 1.570 62.740 61.300 -0.216 0.000 1.347 39 I CB -0.279 37.615 38.000 -0.176 0.000 1.044 39 I HN 0.266 nan 8.210 nan 0.000 0.408 40 L N -0.146 120.842 121.223 -0.393 0.000 2.072 40 L HA -0.141 4.199 4.340 0.001 0.000 0.205 40 L C 2.585 179.093 176.870 -0.604 0.000 1.079 40 L CA 0.746 55.297 54.840 -0.481 0.000 0.752 40 L CB -0.558 41.136 42.059 -0.608 0.000 0.906 40 L HN 0.052 nan 8.230 nan 0.000 0.436 41 V N 0.130 119.602 119.914 -0.738 0.000 2.287 41 V HA -0.301 3.820 4.120 0.001 0.000 0.248 41 V C 2.502 178.425 176.094 -0.284 0.000 1.053 41 V CA 1.781 63.703 62.300 -0.629 0.000 1.027 41 V CB -0.634 30.918 31.823 -0.451 0.000 0.646 41 V HN 0.442 nan 8.190 nan 0.000 0.447 42 K N -0.428 119.838 120.400 -0.224 0.000 2.057 42 K HA -0.111 4.210 4.320 0.001 0.000 0.207 42 K C 2.189 178.721 176.600 -0.112 0.000 1.049 42 K CA 1.524 57.732 56.287 -0.132 0.000 0.931 42 K CB -0.337 32.097 32.500 -0.110 0.000 0.714 42 K HN 0.404 nan 8.250 nan 0.000 0.440 43 M N 0.721 120.235 119.600 -0.144 0.000 2.144 43 M HA -0.193 4.287 4.480 0.001 0.000 0.260 43 M C 2.473 178.724 176.300 -0.081 0.000 1.067 43 M CA 1.709 56.944 55.300 -0.108 0.000 1.095 43 M CB -0.535 31.988 32.600 -0.128 0.000 1.365 43 M HN 0.215 nan 8.290 nan 0.000 0.406 44 A N 0.133 122.884 122.820 -0.115 0.000 1.933 44 A HA -0.187 4.133 4.320 0.001 0.000 0.218 44 A C 1.214 178.829 177.584 0.052 0.000 1.175 44 A CA 1.535 53.563 52.037 -0.015 0.000 0.628 44 A CB -0.662 18.353 19.000 0.026 0.000 0.814 44 A HN 0.665 nan 8.150 nan 0.000 0.444 45 N N -0.056 118.652 118.700 0.012 0.000 2.725 45 N HA -0.126 4.614 4.740 0.001 0.000 0.251 45 N C -0.981 174.561 175.510 0.053 0.000 1.031 45 N CA 0.921 53.984 53.050 0.022 0.000 0.720 45 N CB -1.180 37.316 38.487 0.015 0.000 0.930 45 N HN 0.566 nan 8.380 nan 0.000 0.543 46 E N 0.418 120.664 120.200 0.077 0.000 2.301 46 E HA 0.402 4.753 4.350 0.001 0.000 0.275 46 E C -1.809 174.833 176.600 0.070 0.000 1.030 46 E CA -1.248 55.204 56.400 0.088 0.000 0.852 46 E CB 0.685 30.453 29.700 0.113 0.000 1.060 46 E HN 0.378 nan 8.360 nan 0.000 0.401 47 P HA 0.504 nan 4.420 nan 0.000 0.280 47 P C -0.775 176.572 177.300 0.079 0.000 1.272 47 P CA -0.669 62.469 63.100 0.062 0.000 0.819 47 P CB 1.274 33.006 31.700 0.054 0.000 1.122 48 I N -0.624 120.000 120.570 0.090 0.000 2.775 48 I HA 0.213 4.384 4.170 0.001 0.000 0.295 48 I C 1.034 177.220 176.117 0.115 0.000 1.287 48 I CA -0.646 60.725 61.300 0.118 0.000 1.029 48 I CB 1.731 39.827 38.000 0.160 0.000 1.282 48 I HN 0.461 nan 8.210 nan 0.000 0.426 49 H N 6.156 125.251 119.070 0.041 0.000 2.333 49 H HA 0.287 4.843 4.556 0.001 0.000 0.302 49 H C 0.301 175.643 175.328 0.022 0.000 1.075 49 H CA 1.757 57.821 56.048 0.027 0.000 1.348 49 H CB 0.341 30.116 29.762 0.023 0.000 1.393 49 H HN 0.498 nan 8.280 nan 0.000 0.509 50 R N -0.098 120.363 120.500 -0.066 0.000 2.584 50 R HA 0.513 4.854 4.340 0.001 0.000 0.276 50 R C -2.163 174.113 176.300 -0.040 0.000 1.046 50 R CA -0.731 55.291 56.100 -0.130 0.000 0.906 50 R CB 2.221 32.427 30.300 -0.158 0.000 1.215 50 R HN 0.099 nan 8.270 nan 0.000 0.449 51 V N 3.023 122.889 119.914 -0.081 0.000 2.808 51 V HA 0.550 4.671 4.120 0.001 0.000 0.308 51 V C -1.478 174.528 176.094 -0.147 0.000 1.099 51 V CA -0.308 61.908 62.300 -0.140 0.000 0.920 51 V CB 2.103 33.836 31.823 -0.151 0.000 1.014 51 V HN 0.931 nan 8.190 nan 0.000 0.425 52 E N 3.372 123.465 120.200 -0.178 0.000 2.375 52 E HA 0.453 4.804 4.350 0.001 0.000 0.280 52 E C -1.990 174.527 176.600 -0.138 0.000 0.972 52 E CA -0.699 55.623 56.400 -0.129 0.000 0.782 52 E CB 2.134 31.790 29.700 -0.074 0.000 1.229 52 E HN 0.661 nan 8.360 nan 0.000 0.439 53 D N 3.397 123.733 120.400 -0.107 0.000 2.177 53 D HA 0.475 5.116 4.640 0.001 0.000 0.247 53 D C -0.055 176.202 176.300 -0.072 0.000 1.063 53 D CA -0.099 53.844 54.000 -0.096 0.000 0.867 53 D CB 1.176 41.925 40.800 -0.085 0.000 1.168 53 D HN 0.477 nan 8.370 nan 0.000 0.445 54 I N -2.745 117.774 120.570 -0.084 0.000 3.264 54 I HA 0.589 4.760 4.170 0.001 0.000 0.315 54 I C -0.916 175.104 176.117 -0.162 0.000 1.154 54 I CA -0.785 60.458 61.300 -0.096 0.000 0.962 54 I CB 2.572 40.528 38.000 -0.072 0.000 1.265 54 I HN -0.016 nan 8.210 nan 0.000 0.463 55 T N 3.778 118.208 114.554 -0.207 0.000 2.991 55 T HA 0.520 4.871 4.350 0.001 0.000 0.347 55 T C -0.162 174.286 174.700 -0.419 0.000 1.122 55 T CA -0.156 61.800 62.100 -0.240 0.000 1.062 55 T CB 0.147 68.929 68.868 -0.143 0.000 1.043 55 T HN 0.337 nan 8.240 nan 0.000 0.491 56 I N 5.358 125.565 120.570 -0.606 0.000 2.533 56 I HA 0.189 4.359 4.170 0.001 0.000 0.284 56 I C -1.999 173.841 176.117 -0.461 0.000 1.109 56 I CA -2.037 58.715 61.300 -0.912 0.000 1.412 56 I CB 0.728 38.193 38.000 -0.891 0.000 1.396 56 I HN 0.260 nan 8.210 nan 0.000 0.543 57 P HA 0.226 nan 4.420 nan 0.000 0.276 57 P C -0.217 177.024 177.300 -0.098 0.000 1.243 57 P CA -0.124 62.889 63.100 -0.144 0.000 0.768 57 P CB 1.025 32.701 31.700 -0.040 0.000 0.856 58 G N 2.064 110.824 108.800 -0.067 0.000 2.680 58 G HA2 0.289 4.249 3.960 0.001 0.000 0.290 58 G HA3 0.289 4.249 3.960 0.001 0.000 0.290 58 G C 0.448 175.339 174.900 -0.016 0.000 1.355 58 G CA -0.757 44.328 45.100 -0.025 0.000 0.903 58 G HN 0.225 nan 8.290 nan 0.000 0.474 59 R N -0.543 119.957 120.500 0.000 0.000 2.159 59 R HA -0.064 4.276 4.340 0.001 0.000 0.237 59 R C 2.086 178.371 176.300 -0.025 0.000 1.131 59 R CA 1.371 57.467 56.100 -0.007 0.000 0.982 59 R CB 0.060 30.357 30.300 -0.006 0.000 0.868 59 R HN 0.489 nan 8.270 nan 0.000 0.453 60 G N -0.472 108.303 108.800 -0.042 0.000 3.284 60 G HA2 0.403 4.364 3.960 0.001 0.000 0.236 60 G HA3 0.403 4.364 3.960 0.001 0.000 0.236 60 G C 0.260 175.121 174.900 -0.064 0.000 1.158 60 G CA 0.301 45.365 45.100 -0.060 0.000 0.774 60 G HN 0.531 nan 8.290 nan 0.000 0.545 61 G N -0.073 108.697 108.800 -0.051 0.000 2.466 61 G HA2 -0.030 3.930 3.960 0.001 0.000 0.316 61 G HA3 -0.030 3.930 3.960 0.001 0.000 0.316 61 G C -3.020 171.840 174.900 -0.068 0.000 1.270 61 G CA -0.876 44.193 45.100 -0.051 0.000 0.982 61 G HN 0.142 nan 8.290 nan 0.000 0.506 62 P HA 0.375 nan 4.420 nan 0.000 0.263 62 P C -0.082 177.159 177.300 -0.098 0.000 1.195 62 P CA 0.285 63.329 63.100 -0.094 0.000 0.762 62 P CB 0.226 31.880 31.700 -0.077 0.000 0.799 63 I N 3.677 124.173 120.570 -0.124 0.000 2.321 63 I HA 0.306 4.476 4.170 0.001 0.000 0.291 63 I C 1.109 177.153 176.117 -0.122 0.000 0.998 63 I CA -0.834 60.407 61.300 -0.099 0.000 1.227 63 I CB 1.015 38.964 38.000 -0.085 0.000 1.368 63 I HN 0.238 nan 8.210 nan 0.000 0.466 64 R N 6.251 126.703 120.500 -0.080 0.000 2.389 64 R HA 0.709 5.050 4.340 0.001 0.000 0.295 64 R C -0.863 175.402 176.300 -0.060 0.000 1.075 64 R CA -0.124 55.928 56.100 -0.081 0.000 1.005 64 R CB 0.922 31.189 30.300 -0.055 0.000 0.987 64 R HN 0.742 nan 8.270 nan 0.000 0.452 65 A N 4.079 126.848 122.820 -0.085 0.000 2.469 65 A HA 0.577 4.897 4.320 0.001 0.000 0.299 65 A C -1.184 176.370 177.584 -0.050 0.000 1.098 65 A CA -1.012 51.001 52.037 -0.040 0.000 0.737 65 A CB 1.606 20.572 19.000 -0.057 0.000 1.312 65 A HN 0.841 nan 8.150 nan 0.000 0.414 66 R N 0.982 121.467 120.500 -0.026 0.000 2.476 66 R HA 0.598 4.939 4.340 0.001 0.000 0.305 66 R C -1.966 174.227 176.300 -0.179 0.000 0.965 66 R CA -0.311 55.697 56.100 -0.153 0.000 0.867 66 R CB 1.544 31.712 30.300 -0.220 0.000 1.176 66 R HN 0.490 nan 8.270 nan 0.000 0.447 67 V N 5.739 125.536 119.914 -0.196 0.000 2.370 67 V HA 0.340 4.460 4.120 0.001 0.000 0.279 67 V C -0.975 175.033 176.094 -0.144 0.000 1.029 67 V CA -0.532 61.734 62.300 -0.055 0.000 0.870 67 V CB 1.016 32.850 31.823 0.018 0.000 0.984 67 V HN 0.662 nan 8.190 nan 0.000 0.451 68 Y N 4.221 124.537 120.300 0.027 0.000 2.402 68 Y HA 0.570 5.121 4.550 0.001 0.000 0.332 68 Y C 0.436 176.354 175.900 0.030 0.000 0.960 68 Y CA -0.540 57.572 58.100 0.020 0.000 1.228 68 Y CB 1.277 39.740 38.460 0.006 0.000 1.120 68 Y HN 0.542 nan 8.280 nan 0.000 0.491 69 R N 6.033 126.629 120.500 0.159 0.000 2.246 69 R HA 0.369 4.709 4.340 0.001 0.000 0.332 69 R C -2.295 174.106 176.300 0.168 0.000 0.974 69 R CA -1.910 54.272 56.100 0.138 0.000 0.837 69 R CB 1.077 31.445 30.300 0.113 0.000 1.145 69 R HN 0.273 nan 8.270 nan 0.000 0.467 70 P HA 0.009 nan 4.420 nan 0.000 0.245 70 P C -0.883 176.452 177.300 0.058 0.000 1.203 70 P CA 0.492 63.658 63.100 0.109 0.000 0.792 70 P CB 0.312 32.042 31.700 0.050 0.000 0.997 71 R N -2.190 118.338 120.500 0.046 0.000 2.741 71 R HA 0.389 4.729 4.340 0.001 0.000 0.274 71 R C -1.660 174.633 176.300 -0.012 0.000 1.029 71 R CA -0.752 55.284 56.100 -0.107 0.000 0.880 71 R CB -0.024 30.222 30.300 -0.090 0.000 1.264 71 R HN -0.329 nan 8.270 nan 0.000 0.465 72 D N -0.556 119.800 120.400 -0.074 0.000 2.387 72 D HA 0.646 5.287 4.640 0.001 0.000 0.251 72 D C 0.354 176.657 176.300 0.004 0.000 1.141 72 D CA 0.961 54.968 54.000 0.011 0.000 0.987 72 D CB 1.343 42.148 40.800 0.009 0.000 1.116 72 D HN 0.855 nan 8.370 nan 0.000 0.491 73 G N 0.011 108.821 108.800 0.017 0.000 2.375 73 G HA2 -0.032 3.929 3.960 0.001 0.000 0.663 73 G HA3 -0.032 3.929 3.960 0.001 0.000 0.663 73 G C -0.007 174.904 174.900 0.019 0.000 1.391 73 G CA -0.521 44.586 45.100 0.012 0.000 0.949 73 G HN 0.364 nan 8.290 nan 0.000 0.646 74 E N -0.536 119.674 120.200 0.016 0.000 2.389 74 E HA 0.242 4.592 4.350 0.001 0.000 0.199 74 E C 1.558 178.176 176.600 0.030 0.000 0.978 74 E CA 0.395 56.807 56.400 0.020 0.000 0.912 74 E CB 0.240 29.950 29.700 0.017 0.000 0.907 74 E HN 0.349 nan 8.360 nan 0.000 0.494 75 R N 0.649 121.165 120.500 0.027 0.000 2.795 75 R HA 0.197 4.537 4.340 0.001 0.000 0.320 75 R C -0.976 175.337 176.300 0.023 0.000 1.223 75 R CA -0.510 55.609 56.100 0.032 0.000 1.305 75 R CB 0.355 30.672 30.300 0.027 0.000 1.318 75 R HN 0.037 nan 8.270 nan 0.000 0.636 76 L N 2.792 124.030 121.223 0.025 0.000 2.514 76 L HA 0.089 4.429 4.340 0.001 0.000 0.280 76 L C -1.646 175.238 176.870 0.023 0.000 1.223 76 L CA -0.921 53.931 54.840 0.021 0.000 0.864 76 L CB -0.137 41.939 42.059 0.029 0.000 1.118 76 L HN 0.111 nan 8.230 nan 0.000 0.494 77 P HA 0.175 nan 4.420 nan 0.000 0.271 77 P C -1.333 175.986 177.300 0.031 0.000 1.233 77 P CA -0.436 62.672 63.100 0.014 0.000 0.789 77 P CB 0.724 32.420 31.700 -0.007 0.000 0.951 78 A N 1.267 124.113 122.820 0.043 0.000 2.386 78 A HA 0.599 4.919 4.320 0.001 0.000 0.311 78 A C -1.034 176.591 177.584 0.068 0.000 1.068 78 A CA -0.658 51.416 52.037 0.062 0.000 0.743 78 A CB 1.355 20.400 19.000 0.074 0.000 1.258 78 A HN 0.278 nan 8.150 nan 0.000 0.429 79 V N 2.954 122.911 119.914 0.071 0.000 2.376 79 V HA 0.305 4.426 4.120 0.001 0.000 0.287 79 V C -0.310 175.820 176.094 0.060 0.000 1.015 79 V CA -0.570 61.775 62.300 0.075 0.000 0.834 79 V CB 1.486 33.355 31.823 0.078 0.000 1.001 79 V HN 0.663 nan 8.190 nan 0.000 0.428 80 V N 5.598 125.523 119.914 0.018 0.000 2.405 80 V HA 0.272 4.392 4.120 0.001 0.000 0.264 80 V C -0.484 175.386 176.094 -0.374 0.000 1.048 80 V CA -0.384 61.840 62.300 -0.127 0.000 0.966 80 V CB 0.238 31.996 31.823 -0.109 0.000 1.015 80 V HN 0.762 nan 8.190 nan 0.000 0.477 81 Y N 5.677 125.714 120.300 -0.439 0.000 2.352 81 Y HA 0.635 5.186 4.550 0.001 0.000 0.339 81 Y C -0.941 174.702 175.900 -0.430 0.000 0.992 81 Y CA -0.907 56.983 58.100 -0.351 0.000 1.100 81 Y CB 1.522 39.904 38.460 -0.129 0.000 1.192 81 Y HN 0.594 nan 8.280 nan 0.000 0.458 82 Y N 4.831 124.843 120.300 -0.480 0.000 2.328 82 Y HA 0.286 4.836 4.550 0.001 0.000 0.333 82 Y C -0.184 175.512 175.900 -0.339 0.000 0.958 82 Y CA -1.138 56.815 58.100 -0.247 0.000 1.167 82 Y CB 0.446 38.723 38.460 -0.304 0.000 1.151 82 Y HN 0.701 nan 8.280 nan 0.000 0.470 83 H N 0.139 119.302 119.070 0.156 0.000 2.607 83 H HA 0.631 5.187 4.556 0.001 0.000 0.367 83 H C 0.610 175.862 175.328 -0.127 0.000 1.181 83 H CA -0.512 55.404 56.048 -0.220 0.000 1.402 83 H CB 0.683 30.106 29.762 -0.565 0.000 1.474 83 H HN 0.771 nan 8.280 nan 0.000 0.596 84 G N -0.974 107.799 108.800 -0.045 0.000 2.510 84 G HA2 0.440 4.400 3.960 0.001 0.000 0.280 84 G HA3 0.440 4.400 3.960 0.001 0.000 0.280 84 G C 0.492 175.442 174.900 0.083 0.000 1.386 84 G CA -0.901 44.209 45.100 0.017 0.000 1.047 84 G HN 1.522 nan 8.290 nan 0.000 0.527 85 G N -2.955 105.759 108.800 -0.145 0.000 2.161 85 G HA2 0.380 4.341 3.960 0.001 0.000 0.140 85 G HA3 0.380 4.341 3.960 0.001 0.000 0.140 85 G C 1.085 175.591 174.900 -0.656 0.000 1.040 85 G CA 0.682 45.550 45.100 -0.387 0.000 0.735 85 G HN 2.336 nan 8.290 nan 0.000 0.496 86 G N -0.511 107.737 108.800 -0.919 0.000 2.258 86 G HA2 -0.109 3.852 3.960 0.001 0.000 0.274 86 G HA3 -0.109 3.852 3.960 0.001 0.000 0.274 86 G C 0.947 175.304 174.900 -0.905 0.000 1.021 86 G CA 0.965 45.126 45.100 -1.565 0.000 0.798 86 G HN 1.817 nan 8.290 nan 0.000 0.507 87 F N -4.588 115.023 119.950 -0.565 0.000 2.748 87 F HA -0.295 4.233 4.527 0.001 0.000 0.370 87 F C 1.840 177.549 175.800 -0.152 0.000 0.620 87 F CA 1.425 59.181 58.000 -0.407 0.000 1.233 87 F CB -1.618 36.825 39.000 -0.928 0.000 1.708 87 F HN 0.310 nan 8.300 nan 0.000 0.298 88 V N -0.866 119.038 119.914 -0.016 0.000 3.484 88 V HA 0.258 4.378 4.120 0.001 0.000 0.252 88 V C 0.781 176.938 176.094 0.105 0.000 1.282 88 V CA 0.734 63.095 62.300 0.102 0.000 1.104 88 V CB 0.572 32.515 31.823 0.200 0.000 0.868 88 V HN 0.140 nan 8.190 nan 0.000 0.457 89 L N -0.598 120.629 121.223 0.006 0.000 2.279 89 L HA 0.944 5.285 4.340 0.001 0.000 0.262 89 L C 0.362 177.148 176.870 -0.140 0.000 1.019 89 L CA -0.263 54.533 54.840 -0.073 0.000 0.823 89 L CB 1.539 43.465 42.059 -0.222 0.000 1.358 89 L HN 0.274 nan 8.230 nan 0.000 0.432 90 G N 0.647 109.369 108.800 -0.129 0.000 2.603 90 G HA2 0.223 4.184 3.960 0.001 0.000 0.686 90 G HA3 0.223 4.184 3.960 0.001 0.000 0.686 90 G C -0.767 173.889 174.900 -0.406 0.000 1.286 90 G CA -0.261 44.794 45.100 -0.074 0.000 0.871 90 G HN 1.207 nan 8.290 nan 0.000 0.568 91 S N -2.511 112.789 115.700 -0.667 0.000 2.661 91 S HA 0.771 5.242 4.470 0.001 0.000 0.268 91 S C 1.297 175.650 174.600 -0.410 0.000 1.162 91 S CA 0.342 58.191 58.200 -0.585 0.000 0.817 91 S CB 1.027 64.124 63.200 -0.170 0.000 1.141 91 S HN 2.383 nan 8.310 nan 0.000 0.477 92 V N -0.601 119.248 119.914 -0.109 0.000 2.453 92 V HA -0.116 4.004 4.120 0.001 0.000 0.252 92 V C 1.978 178.136 176.094 0.108 0.000 1.068 92 V CA 2.204 64.551 62.300 0.079 0.000 1.070 92 V CB -1.208 30.675 31.823 0.100 0.000 0.664 92 V HN 0.788 nan 8.190 nan 0.000 0.461 93 E N 1.721 121.946 120.200 0.041 0.000 2.072 93 E HA -0.136 4.215 4.350 0.001 0.000 0.191 93 E C 2.548 179.182 176.600 0.057 0.000 0.985 93 E CA 2.151 58.578 56.400 0.046 0.000 0.801 93 E CB -0.952 28.751 29.700 0.004 0.000 0.750 93 E HN 0.931 nan 8.360 nan 0.000 0.452 94 T N -1.582 113.028 114.554 0.093 0.000 3.007 94 T HA -0.120 4.231 4.350 0.001 0.000 0.270 94 T C 1.035 175.841 174.700 0.176 0.000 1.107 94 T CA 1.102 63.270 62.100 0.113 0.000 1.118 94 T CB -0.217 68.836 68.868 0.308 0.000 0.889 94 T HN 0.091 nan 8.240 nan 0.000 0.506 95 H N -0.372 118.761 119.070 0.106 0.000 2.512 95 H HA 0.389 4.945 4.556 0.001 0.000 0.276 95 H C 1.093 176.475 175.328 0.090 0.000 1.126 95 H CA -0.641 55.492 56.048 0.142 0.000 1.060 95 H CB 0.122 29.969 29.762 0.141 0.000 1.646 95 H HN 0.410 nan 8.280 nan 0.000 0.571 96 D N -0.032 120.515 120.400 0.245 0.000 2.144 96 D HA -0.181 4.459 4.640 0.001 0.000 0.200 96 D C 2.291 178.665 176.300 0.123 0.000 0.978 96 D CA 1.256 55.374 54.000 0.197 0.000 0.833 96 D CB 0.291 41.218 40.800 0.210 0.000 0.961 96 D HN 0.551 nan 8.370 nan 0.000 0.470 97 H N -0.242 118.798 119.070 -0.050 0.000 2.293 97 H HA -0.067 4.490 4.556 0.001 0.000 0.300 97 H C 2.254 177.603 175.328 0.035 0.000 1.082 97 H CA 1.321 57.373 56.048 0.006 0.000 1.308 97 H CB -1.227 28.513 29.762 -0.038 0.000 1.375 97 H HN 0.121 nan 8.280 nan 0.000 0.495 98 V N 1.034 120.674 119.914 -0.457 0.000 2.332 98 V HA -0.286 3.835 4.120 0.001 0.000 0.248 98 V C 3.078 178.898 176.094 -0.458 0.000 1.055 98 V CA 1.819 63.861 62.300 -0.430 0.000 1.038 98 V CB -0.802 30.732 31.823 -0.482 0.000 0.651 98 V HN 0.539 nan 8.190 nan 0.000 0.450 99 C N -0.651 118.317 119.300 -0.553 0.000 2.466 99 C HA -0.071 4.390 4.460 0.001 0.000 0.278 99 C C 2.841 177.393 174.990 -0.729 0.000 1.288 99 C CA 0.520 59.056 59.018 -0.804 0.000 1.722 99 C CB -1.075 25.948 27.740 -1.196 0.000 2.017 99 C HN 0.502 nan 8.230 nan 0.000 0.488 100 R N 0.627 120.785 120.500 -0.570 0.000 2.096 100 R HA -0.195 4.146 4.340 0.001 0.000 0.240 100 R C 2.423 178.629 176.300 -0.157 0.000 1.139 100 R CA 1.750 57.726 56.100 -0.207 0.000 0.952 100 R CB -0.401 29.896 30.300 -0.005 0.000 0.854 100 R HN 0.531 nan 8.270 nan 0.000 0.436 101 R N 0.551 120.941 120.500 -0.184 0.000 2.115 101 R HA -0.093 4.247 4.340 0.001 0.000 0.226 101 R C 2.197 178.370 176.300 -0.212 0.000 1.100 101 R CA 0.790 56.773 56.100 -0.194 0.000 0.980 101 R CB -0.129 29.983 30.300 -0.314 0.000 0.875 101 R HN 0.112 nan 8.270 nan 0.000 0.445 102 L N 0.663 121.735 121.223 -0.252 0.000 2.027 102 L HA 0.006 4.347 4.340 0.001 0.000 0.206 102 L C 2.234 179.022 176.870 -0.137 0.000 1.074 102 L CA 2.114 56.834 54.840 -0.201 0.000 0.745 102 L CB -0.835 41.084 42.059 -0.234 0.000 0.898 102 L HN 0.205 nan 8.230 nan 0.000 0.433 103 A N -0.084 122.650 122.820 -0.143 0.000 1.884 103 A HA -0.291 4.030 4.320 0.001 0.000 0.219 103 A C 2.114 179.675 177.584 -0.039 0.000 1.197 103 A CA 2.270 54.269 52.037 -0.062 0.000 0.637 103 A CB -0.965 18.020 19.000 -0.026 0.000 0.827 103 A HN 0.630 nan 8.150 nan 0.000 0.450 104 N N -0.155 118.515 118.700 -0.050 0.000 2.142 104 N HA -0.051 4.690 4.740 0.001 0.000 0.186 104 N C 1.656 177.140 175.510 -0.043 0.000 1.023 104 N CA 1.383 54.413 53.050 -0.032 0.000 0.852 104 N CB -0.480 37.990 38.487 -0.028 0.000 0.998 104 N HN 0.514 nan 8.380 nan 0.000 0.424 105 L N 0.582 121.766 121.223 -0.066 0.000 2.131 105 L HA -0.040 4.301 4.340 0.001 0.000 0.206 105 L C 2.125 178.966 176.870 -0.048 0.000 1.087 105 L CA 0.963 55.767 54.840 -0.061 0.000 0.767 105 L CB -0.316 41.694 42.059 -0.082 0.000 0.917 105 L HN 0.214 nan 8.230 nan 0.000 0.441 106 S N -0.873 114.797 115.700 -0.049 0.000 2.496 106 S HA 0.063 4.533 4.470 0.001 0.000 0.224 106 S C 1.669 176.251 174.600 -0.030 0.000 0.996 106 S CA 0.430 58.607 58.200 -0.039 0.000 0.927 106 S CB 0.118 63.297 63.200 -0.035 0.000 0.774 106 S HN 0.497 nan 8.310 nan 0.000 0.524 107 G N 1.056 109.841 108.800 -0.025 0.000 2.166 107 G HA2 -0.119 3.842 3.960 0.001 0.000 0.260 107 G HA3 -0.119 3.842 3.960 0.001 0.000 0.260 107 G C 0.155 175.054 174.900 -0.002 0.000 0.986 107 G CA 0.187 45.278 45.100 -0.015 0.000 0.683 107 G HN 1.283 nan 8.290 nan 0.000 0.527 108 A N -0.588 122.233 122.820 0.001 0.000 2.312 108 A HA 0.803 5.124 4.320 0.001 0.000 0.328 108 A C 0.450 178.058 177.584 0.040 0.000 1.158 108 A CA -0.191 51.856 52.037 0.016 0.000 0.821 108 A CB 1.635 20.641 19.000 0.010 0.000 1.170 108 A HN 1.087 nan 8.150 nan 0.000 0.490 109 V N 2.232 122.180 119.914 0.057 0.000 2.529 109 V HA 0.153 4.273 4.120 0.001 0.000 0.292 109 V C 0.127 176.279 176.094 0.097 0.000 1.028 109 V CA 0.092 62.444 62.300 0.087 0.000 1.074 109 V CB 0.965 32.840 31.823 0.087 0.000 0.958 109 V HN 0.543 nan 8.190 nan 0.000 0.481 110 V N 6.322 126.317 119.914 0.134 0.000 2.370 110 V HA 0.320 4.440 4.120 0.001 0.000 0.279 110 V C -0.010 176.222 176.094 0.229 0.000 1.029 110 V CA -0.520 61.862 62.300 0.137 0.000 0.870 110 V CB 1.724 33.562 31.823 0.025 0.000 0.984 110 V HN 0.602 nan 8.190 nan 0.000 0.451 111 V N 4.246 124.260 119.914 0.166 0.000 2.333 111 V HA 0.327 4.447 4.120 0.001 0.000 0.274 111 V C 0.466 176.647 176.094 0.145 0.000 1.028 111 V CA -0.091 62.308 62.300 0.164 0.000 0.851 111 V CB 1.476 33.385 31.823 0.143 0.000 1.000 111 V HN 0.856 nan 8.190 nan 0.000 0.456 112 S N 4.788 120.623 115.700 0.225 0.000 2.438 112 S HA 0.549 5.020 4.470 0.001 0.000 0.293 112 S C -0.435 174.276 174.600 0.185 0.000 1.141 112 S CA -0.484 57.864 58.200 0.247 0.000 1.080 112 S CB 0.926 64.353 63.200 0.379 0.000 0.978 112 S HN 0.484 nan 8.310 nan 0.000 0.479 113 V N 5.193 125.221 119.914 0.189 0.000 2.370 113 V HA 0.279 4.399 4.120 0.001 0.000 0.279 113 V C 0.049 176.295 176.094 0.252 0.000 1.029 113 V CA -0.800 61.633 62.300 0.222 0.000 0.870 113 V CB 1.409 33.422 31.823 0.317 0.000 0.984 113 V HN 0.782 nan 8.190 nan 0.000 0.451 114 D N 4.602 125.079 120.400 0.128 0.000 2.608 114 D HA 0.190 4.830 4.640 0.001 0.000 0.224 114 D C 0.089 176.379 176.300 -0.016 0.000 1.123 114 D CA -0.105 53.916 54.000 0.034 0.000 1.030 114 D CB -0.338 40.466 40.800 0.006 0.000 1.093 114 D HN 0.551 nan 8.370 nan 0.000 0.497 115 Y N -0.615 119.759 120.300 0.122 0.000 2.385 115 Y HA 0.289 4.840 4.550 0.001 0.000 0.346 115 Y C 0.884 176.821 175.900 0.061 0.000 1.270 115 Y CA -0.979 57.154 58.100 0.057 0.000 1.472 115 Y CB 0.389 38.853 38.460 0.008 0.000 1.354 115 Y HN -0.105 nan 8.280 nan 0.000 0.611 116 R N 2.009 122.630 120.500 0.201 0.000 2.489 116 R HA 0.243 4.583 4.340 0.001 0.000 0.287 116 R C -0.628 175.859 176.300 0.313 0.000 1.053 116 R CA -0.206 55.973 56.100 0.131 0.000 1.036 116 R CB 0.178 30.429 30.300 -0.082 0.000 0.966 116 R HN 0.648 nan 8.270 nan 0.000 0.432 117 L N 2.374 123.773 121.223 0.292 0.000 2.375 117 L HA 0.407 4.747 4.340 0.001 0.000 0.271 117 L C 0.588 177.612 176.870 0.256 0.000 1.107 117 L CA -0.594 54.406 54.840 0.266 0.000 0.806 117 L CB 1.332 43.489 42.059 0.162 0.000 1.146 117 L HN 0.672 nan 8.230 nan 0.000 0.447 118 A N 3.635 126.581 122.820 0.209 0.000 2.279 118 A HA 0.606 4.927 4.320 0.001 0.000 0.303 118 A C -1.922 175.689 177.584 0.044 0.000 1.108 118 A CA -1.325 50.787 52.037 0.126 0.000 0.830 118 A CB 0.530 19.635 19.000 0.175 0.000 1.106 118 A HN 0.597 nan 8.150 nan 0.000 0.493 119 P HA 0.066 nan 4.420 nan 0.000 0.251 119 P C 0.406 177.664 177.300 -0.070 0.000 1.223 119 P CA 0.538 63.611 63.100 -0.044 0.000 0.796 119 P CB 0.395 32.045 31.700 -0.082 0.000 1.068 120 E N 0.125 120.249 120.200 -0.127 0.000 2.038 120 E HA -0.161 4.189 4.350 0.001 0.000 0.195 120 E C 0.193 176.530 176.600 -0.438 0.000 1.000 120 E CA 1.346 57.554 56.400 -0.321 0.000 0.803 120 E CB -0.848 28.577 29.700 -0.459 0.000 0.750 120 E HN 0.553 nan 8.360 nan 0.000 0.448 121 H N 0.255 119.356 119.070 0.051 0.000 2.691 121 H HA 0.292 4.848 4.556 0.001 0.000 0.281 121 H C -0.608 174.760 175.328 0.067 0.000 1.121 121 H CA -0.647 55.431 56.048 0.051 0.000 1.254 121 H CB 0.693 30.493 29.762 0.063 0.000 1.390 121 H HN -0.102 nan 8.280 nan 0.000 0.491 122 K N 1.826 122.284 120.400 0.098 0.000 2.126 122 K HA 0.102 4.422 4.320 0.001 0.000 0.257 122 K C -0.002 176.590 176.600 -0.013 0.000 1.007 122 K CA -0.911 55.398 56.287 0.037 0.000 0.928 122 K CB 1.155 33.656 32.500 0.002 0.000 1.013 122 K HN 0.351 nan 8.250 nan 0.000 0.473 123 F N 4.167 123.849 119.950 -0.445 0.000 2.568 123 F HA -0.090 4.438 4.527 0.001 0.000 0.394 123 F C -1.422 174.251 175.800 -0.213 0.000 1.032 123 F CA -0.836 56.842 58.000 -0.535 0.000 1.242 123 F CB 0.478 38.863 39.000 -1.025 0.000 0.966 123 F HN 0.407 nan 8.300 nan 0.000 0.560 124 P HA 0.221 nan 4.420 nan 0.000 0.254 124 P C 0.380 177.501 177.300 -0.298 0.000 1.620 124 P CA 0.566 63.168 63.100 -0.829 0.000 1.050 124 P CB 0.306 31.395 31.700 -1.018 0.000 1.539 125 A N 1.873 124.624 122.820 -0.114 0.000 1.851 125 A HA -0.124 4.197 4.320 0.001 0.000 0.216 125 A C 2.348 179.945 177.584 0.022 0.000 1.195 125 A CA 2.213 54.240 52.037 -0.017 0.000 0.622 125 A CB -1.497 17.556 19.000 0.089 0.000 0.831 125 A HN 0.271 nan 8.150 nan 0.000 0.444 126 A N -1.175 121.717 122.820 0.120 0.000 2.076 126 A HA 0.063 4.384 4.320 0.001 0.000 0.220 126 A C 2.147 179.724 177.584 -0.011 0.000 1.160 126 A CA 1.763 53.876 52.037 0.126 0.000 0.653 126 A CB -0.620 18.500 19.000 0.199 0.000 0.801 126 A HN 0.404 nan 8.150 nan 0.000 0.455 127 V N -0.577 119.322 119.914 -0.025 0.000 2.535 127 V HA -0.155 3.965 4.120 0.001 0.000 0.246 127 V C 2.308 178.357 176.094 -0.074 0.000 1.045 127 V CA 1.859 64.117 62.300 -0.071 0.000 1.058 127 V CB -0.465 31.315 31.823 -0.072 0.000 0.689 127 V HN 0.640 nan 8.190 nan 0.000 0.461 128 E N 0.206 120.352 120.200 -0.090 0.000 2.031 128 E HA -0.244 4.107 4.350 0.001 0.000 0.193 128 E C 1.911 178.545 176.600 0.057 0.000 0.994 128 E CA 1.654 58.031 56.400 -0.038 0.000 0.800 128 E CB -0.204 29.452 29.700 -0.073 0.000 0.752 128 E HN 0.575 nan 8.360 nan 0.000 0.447 129 D N 0.675 121.098 120.400 0.038 0.000 2.149 129 D HA -0.178 4.462 4.640 0.001 0.000 0.198 129 D C 1.858 178.226 176.300 0.113 0.000 0.990 129 D CA 1.374 55.419 54.000 0.075 0.000 0.839 129 D CB -0.396 40.460 40.800 0.093 0.000 0.948 129 D HN 0.201 nan 8.370 nan 0.000 0.460 130 A N -0.003 122.832 122.820 0.025 0.000 1.902 130 A HA -0.216 4.104 4.320 0.001 0.000 0.217 130 A C 2.210 179.866 177.584 0.121 0.000 1.181 130 A CA 1.401 53.376 52.037 -0.104 0.000 0.623 130 A CB -0.986 17.659 19.000 -0.591 0.000 0.818 130 A HN 0.374 nan 8.150 nan 0.000 0.443 131 Y N 0.897 121.215 120.300 0.029 0.000 2.206 131 Y HA -0.146 4.405 4.550 0.001 0.000 0.292 131 Y C 1.914 177.917 175.900 0.172 0.000 1.123 131 Y CA 1.792 59.969 58.100 0.128 0.000 1.142 131 Y CB -0.142 38.356 38.460 0.063 0.000 1.006 131 Y HN 0.330 nan 8.280 nan 0.000 0.518 132 D N 0.594 121.124 120.400 0.218 0.000 2.116 132 D HA -0.251 4.389 4.640 0.001 0.000 0.193 132 D C 2.283 178.625 176.300 0.070 0.000 0.998 132 D CA 1.696 55.770 54.000 0.122 0.000 0.836 132 D CB -0.764 40.111 40.800 0.125 0.000 0.951 132 D HN 0.501 nan 8.370 nan 0.000 0.449 133 A N 0.949 123.836 122.820 0.112 0.000 1.883 133 A HA -0.085 4.235 4.320 0.001 0.000 0.217 133 A C 2.323 180.015 177.584 0.179 0.000 1.186 133 A CA 2.566 54.686 52.037 0.138 0.000 0.624 133 A CB -0.834 18.282 19.000 0.193 0.000 0.822 133 A HN 0.259 nan 8.150 nan 0.000 0.444 134 A N -0.716 122.203 122.820 0.164 0.000 1.930 134 A HA -0.117 4.203 4.320 0.001 0.000 0.217 134 A C 2.133 179.645 177.584 -0.120 0.000 1.175 134 A CA 1.823 53.955 52.037 0.158 0.000 0.627 134 A CB -0.383 18.820 19.000 0.339 0.000 0.815 134 A HN 0.515 nan 8.150 nan 0.000 0.443 135 K N -1.918 118.258 120.400 -0.373 0.000 2.288 135 K HA -0.151 4.169 4.320 0.001 0.000 0.201 135 K C 1.719 178.106 176.600 -0.355 0.000 1.048 135 K CA 1.142 56.963 56.287 -0.777 0.000 0.956 135 K CB -0.200 31.926 32.500 -0.623 0.000 0.746 135 K HN 0.722 nan 8.250 nan 0.000 0.461 136 W N 0.241 121.385 121.300 -0.261 0.000 2.523 136 W HA -0.089 4.572 4.660 0.001 0.000 0.278 136 W C 1.313 177.762 176.519 -0.115 0.000 1.236 136 W CA 0.301 57.557 57.345 -0.148 0.000 1.306 136 W CB 0.132 29.544 29.460 -0.080 0.000 1.101 136 W HN -0.256 nan 8.180 nan 0.000 0.577 137 V N 1.707 121.740 119.914 0.200 0.000 2.295 137 V HA -0.339 3.782 4.120 0.001 0.000 0.246 137 V C 2.606 178.616 176.094 -0.139 0.000 1.049 137 V CA 2.249 64.573 62.300 0.040 0.000 1.024 137 V CB -1.679 30.232 31.823 0.145 0.000 0.648 137 V HN 0.328 nan 8.190 nan 0.000 0.447 138 A N 0.348 123.041 122.820 -0.211 0.000 1.869 138 A HA -0.304 4.016 4.320 0.001 0.000 0.218 138 A C 1.846 179.346 177.584 -0.140 0.000 1.203 138 A CA 2.327 54.204 52.037 -0.267 0.000 0.638 138 A CB -0.860 17.686 19.000 -0.756 0.000 0.831 138 A HN 0.572 nan 8.150 nan 0.000 0.450 139 D N -0.131 120.122 120.400 -0.244 0.000 2.392 139 D HA -0.023 4.617 4.640 0.001 0.000 0.228 139 D C 0.485 176.613 176.300 -0.287 0.000 1.003 139 D CA 0.565 54.461 54.000 -0.172 0.000 0.917 139 D CB -0.225 40.445 40.800 -0.216 0.000 0.890 139 D HN 0.569 nan 8.370 nan 0.000 0.532 140 N N -0.434 118.015 118.700 -0.418 0.000 2.167 140 N HA -0.023 4.717 4.740 0.001 0.000 0.234 140 N C 1.179 176.364 175.510 -0.540 0.000 1.312 140 N CA -0.125 52.521 53.050 -0.673 0.000 0.861 140 N CB 0.572 38.360 38.487 -1.166 0.000 1.217 140 N HN 0.259 nan 8.380 nan 0.000 0.504 141 Y N 1.247 121.390 120.300 -0.260 0.000 2.110 141 Y HA -0.383 4.167 4.550 0.001 0.000 0.258 141 Y C 1.946 177.770 175.900 -0.126 0.000 1.271 141 Y CA 1.991 59.999 58.100 -0.154 0.000 1.080 141 Y CB -1.114 37.280 38.460 -0.110 0.000 0.892 141 Y HN -0.070 nan 8.280 nan 0.000 0.510 142 D N 0.292 120.189 120.400 -0.838 0.000 2.087 142 D HA -0.206 4.435 4.640 0.001 0.000 0.192 142 D C 2.170 178.297 176.300 -0.288 0.000 0.993 142 D CA 2.057 55.762 54.000 -0.491 0.000 0.828 142 D CB -0.328 40.094 40.800 -0.630 0.000 0.968 142 D HN 0.442 nan 8.370 nan 0.000 0.448 143 K N -0.505 119.693 120.400 -0.336 0.000 2.209 143 K HA -0.057 4.263 4.320 0.001 0.000 0.204 143 K C 1.837 178.359 176.600 -0.132 0.000 1.048 143 K CA 0.657 56.819 56.287 -0.207 0.000 0.940 143 K CB -0.013 32.351 32.500 -0.226 0.000 0.729 143 K HN 0.251 nan 8.250 nan 0.000 0.451 144 L N -0.669 120.467 121.223 -0.145 0.000 2.567 144 L HA 0.140 4.480 4.340 0.001 0.000 0.225 144 L C 0.954 177.815 176.870 -0.014 0.000 1.119 144 L CA 0.324 55.134 54.840 -0.050 0.000 0.871 144 L CB 0.152 42.188 42.059 -0.039 0.000 1.036 144 L HN 0.354 nan 8.230 nan 0.000 0.459 145 G N 1.657 110.439 108.800 -0.028 0.000 2.273 145 G HA2 -0.236 3.724 3.960 0.001 0.000 0.280 145 G HA3 -0.236 3.724 3.960 0.001 0.000 0.280 145 G C 0.093 175.012 174.900 0.031 0.000 1.047 145 G CA 0.465 45.568 45.100 0.004 0.000 0.869 145 G HN 0.301 nan 8.290 nan 0.000 0.502 146 V N -3.414 116.528 119.914 0.048 0.000 2.864 146 V HA 0.813 4.933 4.120 0.001 0.000 0.314 146 V C 0.143 176.298 176.094 0.102 0.000 1.073 146 V CA -1.479 60.861 62.300 0.066 0.000 0.956 146 V CB 2.254 34.115 31.823 0.063 0.000 1.023 146 V HN 0.177 nan 8.190 nan 0.000 0.435 147 D N 2.540 122.978 120.400 0.062 0.000 2.390 147 D HA 0.089 4.729 4.640 0.001 0.000 0.249 147 D C 0.781 177.084 176.300 0.005 0.000 1.144 147 D CA 0.255 54.274 54.000 0.033 0.000 0.880 147 D CB 1.316 42.121 40.800 0.009 0.000 1.182 147 D HN 0.749 nan 8.370 nan 0.000 0.451 148 N N 2.445 121.090 118.700 -0.092 0.000 2.512 148 N HA -0.041 4.699 4.740 0.001 0.000 0.183 148 N C 1.283 176.738 175.510 -0.092 0.000 1.073 148 N CA 0.835 53.770 53.050 -0.191 0.000 0.911 148 N CB 0.134 38.260 38.487 -0.602 0.000 0.964 148 N HN 0.519 nan 8.380 nan 0.000 0.447 149 G N -1.009 107.756 108.800 -0.059 0.000 3.277 149 G HA2 0.124 4.085 3.960 0.001 0.000 0.243 149 G HA3 0.124 4.085 3.960 0.001 0.000 0.243 149 G C 0.347 175.249 174.900 0.004 0.000 1.107 149 G CA -0.251 44.836 45.100 -0.023 0.000 0.771 149 G HN 0.170 nan 8.290 nan 0.000 0.544 150 K N 0.789 121.196 120.400 0.013 0.000 3.239 150 K HA 0.353 4.673 4.320 0.001 0.000 0.204 150 K C -0.624 176.002 176.600 0.043 0.000 1.126 150 K CA -0.293 56.004 56.287 0.016 0.000 0.948 150 K CB 0.992 33.490 32.500 -0.002 0.000 0.818 150 K HN 0.158 nan 8.250 nan 0.000 0.480 151 I N 1.864 122.481 120.570 0.078 0.000 2.312 151 I HA 0.239 4.409 4.170 0.001 0.000 0.291 151 I C 0.213 176.409 176.117 0.132 0.000 1.031 151 I CA -0.445 60.925 61.300 0.117 0.000 1.293 151 I CB 1.289 39.394 38.000 0.176 0.000 1.403 151 I HN 0.172 nan 8.210 nan 0.000 0.484 152 A N 6.588 129.482 122.820 0.125 0.000 2.294 152 A HA 0.852 5.173 4.320 0.001 0.000 0.330 152 A C -0.374 177.292 177.584 0.135 0.000 1.133 152 A CA -0.533 51.600 52.037 0.159 0.000 0.836 152 A CB 1.398 20.503 19.000 0.175 0.000 1.190 152 A HN 0.584 nan 8.150 nan 0.000 0.492 153 V N -2.187 117.808 119.914 0.135 0.000 2.864 153 V HA 1.002 5.123 4.120 0.001 0.000 0.314 153 V C -0.187 175.946 176.094 0.065 0.000 1.073 153 V CA -0.196 62.167 62.300 0.104 0.000 0.956 153 V CB 1.059 32.989 31.823 0.178 0.000 1.023 153 V HN 2.186 nan 8.190 nan 0.000 0.435 154 A N 1.643 124.452 122.820 -0.018 0.000 2.605 154 A HA 1.036 5.357 4.320 0.001 0.000 0.294 154 A C -0.263 177.074 177.584 -0.413 0.000 1.062 154 A CA -0.085 51.894 52.037 -0.097 0.000 0.682 154 A CB 1.439 20.453 19.000 0.023 0.000 1.278 154 A HN 2.547 nan 8.150 nan 0.000 0.410 155 G N 0.649 109.166 108.800 -0.471 0.000 2.519 155 G HA2 0.571 4.532 3.960 0.001 0.000 0.292 155 G HA3 0.571 4.532 3.960 0.001 0.000 0.292 155 G C -2.284 172.390 174.900 -0.377 0.000 1.507 155 G CA -0.087 44.599 45.100 -0.690 0.000 0.806 155 G HN 1.128 nan 8.290 nan 0.000 0.523 156 D N -0.101 120.137 120.400 -0.270 0.000 2.391 156 D HA 0.649 5.289 4.640 0.001 0.000 0.245 156 D C 0.715 177.021 176.300 0.010 0.000 1.069 156 D CA 0.300 54.241 54.000 -0.097 0.000 0.831 156 D CB 1.759 42.624 40.800 0.108 0.000 1.204 156 D HN 1.147 nan 8.370 nan 0.000 0.503 157 S N 2.449 118.222 115.700 0.121 0.000 4.151 157 S HA -0.391 4.079 4.470 0.001 0.000 0.617 157 S C 1.723 176.262 174.600 -0.102 0.000 1.878 157 S CA 2.298 60.621 58.200 0.205 0.000 4.245 157 S CB -1.693 61.701 63.200 0.323 0.000 0.205 157 S HN 1.296 nan 8.310 nan 0.000 0.468 158 A N 1.427 124.039 122.820 -0.346 0.000 2.019 158 A HA 0.233 4.554 4.320 0.001 0.000 0.219 158 A C 2.500 179.632 177.584 -0.753 0.000 1.164 158 A CA 2.342 53.833 52.037 -0.910 0.000 0.644 158 A CB -1.542 16.502 19.000 -1.593 0.000 0.805 158 A HN 1.648 nan 8.150 nan 0.000 0.449 159 G N -0.571 107.949 108.800 -0.467 0.000 2.394 159 G HA2 0.106 4.067 3.960 0.001 0.000 0.215 159 G HA3 0.106 4.067 3.960 0.001 0.000 0.215 159 G C 1.512 176.246 174.900 -0.275 0.000 1.165 159 G CA 1.016 45.889 45.100 -0.379 0.000 0.784 159 G HN 0.659 nan 8.290 nan 0.000 0.535 160 G N 1.013 109.679 108.800 -0.223 0.000 2.475 160 G HA2 -0.334 3.626 3.960 0.001 0.000 0.220 160 G HA3 -0.334 3.626 3.960 0.001 0.000 0.220 160 G C 1.681 176.487 174.900 -0.158 0.000 1.125 160 G CA 1.285 46.283 45.100 -0.168 0.000 0.755 160 G HN 0.516 nan 8.290 nan 0.000 0.565 161 N N 0.493 119.090 118.700 -0.171 0.000 2.171 161 N HA -0.011 4.730 4.740 0.001 0.000 0.184 161 N C 2.291 177.747 175.510 -0.090 0.000 1.021 161 N CA 0.741 53.733 53.050 -0.096 0.000 0.854 161 N CB -0.188 38.333 38.487 0.056 0.000 0.994 161 N HN 0.367 nan 8.380 nan 0.000 0.426 162 L N 0.903 121.999 121.223 -0.212 0.000 2.109 162 L HA -0.013 4.327 4.340 0.001 0.000 0.207 162 L C 2.805 179.484 176.870 -0.320 0.000 1.086 162 L CA 1.032 55.671 54.840 -0.334 0.000 0.760 162 L CB -0.550 41.093 42.059 -0.694 0.000 0.910 162 L HN 0.128 nan 8.230 nan 0.000 0.437 163 A N 0.415 123.126 122.820 -0.182 0.000 1.892 163 A HA -0.267 4.053 4.320 0.001 0.000 0.218 163 A C 2.532 180.134 177.584 0.030 0.000 1.188 163 A CA 2.174 54.241 52.037 0.050 0.000 0.631 163 A CB -0.847 18.199 19.000 0.076 0.000 0.822 163 A HN 0.409 nan 8.150 nan 0.000 0.447 164 A N -0.958 121.854 122.820 -0.013 0.000 1.930 164 A HA 0.056 4.377 4.320 0.001 0.000 0.217 164 A C 2.187 179.813 177.584 0.071 0.000 1.175 164 A CA 1.755 53.808 52.037 0.027 0.000 0.627 164 A CB -0.758 18.196 19.000 -0.078 0.000 0.815 164 A HN 0.440 nan 8.150 nan 0.000 0.443 165 V N -0.613 119.334 119.914 0.054 0.000 2.591 165 V HA -0.145 3.976 4.120 0.001 0.000 0.249 165 V C 2.605 178.787 176.094 0.147 0.000 1.053 165 V CA 2.150 64.530 62.300 0.133 0.000 1.068 165 V CB -1.024 30.895 31.823 0.160 0.000 0.689 165 V HN 0.560 nan 8.190 nan 0.000 0.462 166 T N 0.643 115.249 114.554 0.087 0.000 2.788 166 T HA -0.148 4.202 4.350 0.001 0.000 0.268 166 T C 2.078 176.883 174.700 0.174 0.000 1.044 166 T CA 1.649 63.849 62.100 0.167 0.000 1.139 166 T CB -0.299 68.651 68.868 0.137 0.000 0.867 166 T HN 0.568 nan 8.240 nan 0.000 0.454 167 A N 0.894 123.778 122.820 0.107 0.000 1.898 167 A HA 0.016 4.337 4.320 0.001 0.000 0.216 167 A C 2.219 179.843 177.584 0.067 0.000 1.181 167 A CA 1.131 53.201 52.037 0.054 0.000 0.620 167 A CB -0.695 18.335 19.000 0.051 0.000 0.819 167 A HN 0.487 nan 8.150 nan 0.000 0.442 168 I N -0.452 120.185 120.570 0.113 0.000 2.286 168 I HA -0.283 3.888 4.170 0.001 0.000 0.248 168 I C 2.705 178.913 176.117 0.153 0.000 1.115 168 I CA 1.328 62.702 61.300 0.123 0.000 1.392 168 I CB -0.173 37.915 38.000 0.147 0.000 1.065 168 I HN 0.336 nan 8.210 nan 0.000 0.418 169 M N -0.407 119.302 119.600 0.181 0.000 2.156 169 M HA -0.098 4.382 4.480 0.001 0.000 0.264 169 M C 2.588 178.919 176.300 0.051 0.000 1.067 169 M CA 1.557 56.912 55.300 0.092 0.000 1.131 169 M CB -0.574 31.985 32.600 -0.068 0.000 1.368 169 M HN 0.299 nan 8.290 nan 0.000 0.416 170 A N 0.821 123.739 122.820 0.164 0.000 1.883 170 A HA -0.219 4.102 4.320 0.001 0.000 0.217 170 A C 2.225 179.820 177.584 0.019 0.000 1.186 170 A CA 2.003 54.102 52.037 0.104 0.000 0.624 170 A CB -0.868 17.951 19.000 -0.302 0.000 0.822 170 A HN 0.475 nan 8.150 nan 0.000 0.444 171 R N -0.306 120.197 120.500 0.005 0.000 2.096 171 R HA -0.221 4.120 4.340 0.001 0.000 0.240 171 R C 1.483 177.801 176.300 0.030 0.000 1.139 171 R CA 2.126 58.232 56.100 0.010 0.000 0.952 171 R CB -0.547 29.760 30.300 0.011 0.000 0.854 171 R HN 0.443 nan 8.270 nan 0.000 0.436 172 D N 0.166 120.595 120.400 0.048 0.000 2.158 172 D HA -0.165 4.475 4.640 0.001 0.000 0.197 172 D C 1.427 177.748 176.300 0.035 0.000 0.995 172 D CA 1.397 55.429 54.000 0.052 0.000 0.846 172 D CB -0.091 40.769 40.800 0.100 0.000 0.941 172 D HN 0.334 nan 8.370 nan 0.000 0.456 173 R N -0.727 119.794 120.500 0.035 0.000 2.388 173 R HA 0.323 4.664 4.340 0.001 0.000 0.247 173 R C 1.182 177.523 176.300 0.068 0.000 0.931 173 R CA 0.441 56.570 56.100 0.049 0.000 1.082 173 R CB 0.435 30.775 30.300 0.067 0.000 1.135 173 R HN 0.083 nan 8.270 nan 0.000 0.525 174 G N 1.114 109.946 108.800 0.053 0.000 2.179 174 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 174 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 174 G C -0.275 174.665 174.900 0.067 0.000 1.010 174 G CA -0.037 45.092 45.100 0.049 0.000 0.736 174 G HN 0.279 nan 8.290 nan 0.000 0.513 175 E N 0.061 120.311 120.200 0.082 0.000 2.277 175 E HA 0.530 4.880 4.350 0.001 0.000 0.274 175 E C 0.803 177.395 176.600 -0.013 0.000 1.022 175 E CA 0.225 56.694 56.400 0.117 0.000 0.853 175 E CB 1.451 31.303 29.700 0.253 0.000 1.086 175 E HN 0.577 nan 8.360 nan 0.000 0.397 176 S N 0.458 116.172 115.700 0.025 0.000 2.941 176 S HA 0.064 4.534 4.470 0.001 0.000 0.251 176 S C 0.871 175.480 174.600 0.015 0.000 1.029 176 S CA -0.614 57.573 58.200 -0.022 0.000 1.062 176 S CB -0.690 62.520 63.200 0.018 0.000 0.977 176 S HN 0.491 nan 8.310 nan 0.000 0.552 177 F N 1.281 121.253 119.950 0.037 0.000 2.325 177 F HA 0.374 4.902 4.527 0.001 0.000 0.299 177 F C 0.344 176.168 175.800 0.040 0.000 1.090 177 F CA -0.359 57.654 58.000 0.020 0.000 1.392 177 F CB -0.777 38.226 39.000 0.004 0.000 1.053 177 F HN 0.025 nan 8.300 nan 0.000 0.521 178 V N 3.472 123.213 119.914 -0.288 0.000 2.397 178 V HA 0.098 4.218 4.120 0.001 0.000 0.262 178 V C 0.783 176.874 176.094 -0.004 0.000 1.047 178 V CA -0.444 61.800 62.300 -0.092 0.000 1.003 178 V CB 0.595 32.324 31.823 -0.157 0.000 1.037 178 V HN 0.243 nan 8.190 nan 0.000 0.480 179 K N 3.275 123.723 120.400 0.079 0.000 2.352 179 K HA 0.227 4.547 4.320 0.001 0.000 0.194 179 K C -0.288 176.441 176.600 0.215 0.000 1.038 179 K CA 0.471 56.824 56.287 0.111 0.000 1.023 179 K CB 0.537 33.099 32.500 0.105 0.000 0.840 179 K HN 0.639 nan 8.250 nan 0.000 0.519 180 Y N 0.967 121.278 120.300 0.018 0.000 2.565 180 Y HA 0.126 4.677 4.550 0.000 0.000 0.330 180 Y C -1.740 174.178 175.900 0.031 0.000 1.150 180 Y CA -1.226 56.888 58.100 0.022 0.000 1.055 180 Y CB 1.478 39.952 38.460 0.023 0.000 1.337 180 Y HN -0.030 nan 8.280 nan 0.000 0.457 181 Q N 3.615 123.308 119.800 -0.179 0.000 2.274 181 Q HA 0.736 5.076 4.340 0.001 0.000 0.268 181 Q C -2.192 173.722 176.000 -0.144 0.000 1.015 181 Q CA -1.064 54.694 55.803 -0.075 0.000 0.775 181 Q CB 2.450 31.164 28.738 -0.040 0.000 1.256 181 Q HN 0.375 nan 8.270 nan 0.000 0.442 182 V N 4.596 124.490 119.914 -0.033 0.000 2.370 182 V HA 0.401 4.522 4.120 0.001 0.000 0.283 182 V C -0.319 175.741 176.094 -0.057 0.000 1.023 182 V CA -0.597 61.684 62.300 -0.032 0.000 0.857 182 V CB 1.192 33.043 31.823 0.047 0.000 0.985 182 V HN 0.738 nan 8.190 nan 0.000 0.443 183 L N 6.516 127.701 121.223 -0.065 0.000 2.294 183 L HA 0.586 4.927 4.340 0.001 0.000 0.283 183 L C -0.640 176.150 176.870 -0.134 0.000 1.015 183 L CA -0.341 54.446 54.840 -0.089 0.000 0.831 183 L CB 1.528 43.554 42.059 -0.055 0.000 1.217 183 L HN 0.503 nan 8.230 nan 0.000 0.420 184 I N 4.557 124.981 120.570 -0.243 0.000 2.306 184 I HA 0.143 4.314 4.170 0.001 0.000 0.288 184 I C -0.435 175.339 176.117 -0.572 0.000 1.036 184 I CA -0.651 60.341 61.300 -0.514 0.000 1.221 184 I CB 0.395 37.984 38.000 -0.684 0.000 1.385 184 I HN 0.490 nan 8.210 nan 0.000 0.472 185 Y N 5.189 125.495 120.300 0.010 0.000 2.976 185 Y HA -0.201 4.350 4.550 0.001 0.000 0.209 185 Y C -2.332 173.627 175.900 0.098 0.000 1.200 185 Y CA -1.332 56.820 58.100 0.087 0.000 0.840 185 Y CB -2.236 36.312 38.460 0.146 0.000 1.185 185 Y HN 0.379 nan 8.280 nan 0.000 0.445 186 P HA 0.350 nan 4.420 nan 0.000 0.272 186 P C -0.083 177.244 177.300 0.045 0.000 1.240 186 P CA 0.279 63.396 63.100 0.029 0.000 0.791 186 P CB 1.164 32.802 31.700 -0.105 0.000 0.978 187 A N 1.976 124.800 122.820 0.008 0.000 2.506 187 A HA 0.366 4.686 4.320 0.001 0.000 0.320 187 A C 1.084 178.644 177.584 -0.041 0.000 1.424 187 A CA -0.444 51.603 52.037 0.017 0.000 1.044 187 A CB -0.685 18.368 19.000 0.088 0.000 1.140 187 A HN 0.405 nan 8.150 nan 0.000 0.538 188 V N -0.118 119.725 119.914 -0.118 0.000 3.471 188 V HA 0.208 4.329 4.120 0.001 0.000 0.258 188 V C 0.484 176.469 176.094 -0.182 0.000 1.192 188 V CA 0.534 62.700 62.300 -0.224 0.000 1.116 188 V CB -0.488 31.069 31.823 -0.443 0.000 0.792 188 V HN 0.652 nan 8.190 nan 0.000 0.459 189 N N 1.173 119.804 118.700 -0.115 0.000 2.483 189 N HA 0.460 5.200 4.740 0.001 0.000 0.267 189 N C -0.206 175.323 175.510 0.032 0.000 0.998 189 N CA -0.430 52.556 53.050 -0.105 0.000 0.918 189 N CB 1.694 40.108 38.487 -0.123 0.000 1.215 189 N HN 0.339 nan 8.380 nan 0.000 0.500 190 L N 1.954 123.228 121.223 0.085 0.000 2.872 190 L HA 0.187 4.528 4.340 0.001 0.000 0.245 190 L C 1.029 177.975 176.870 0.128 0.000 1.211 190 L CA -0.141 54.801 54.840 0.171 0.000 1.013 190 L CB -0.251 41.993 42.059 0.308 0.000 1.326 190 L HN 0.479 nan 8.230 nan 0.000 0.525 191 T N -3.949 110.663 114.554 0.097 0.000 2.884 191 T HA 0.392 4.742 4.350 0.001 0.000 0.277 191 T C 1.425 176.169 174.700 0.072 0.000 0.976 191 T CA 0.083 62.220 62.100 0.061 0.000 0.956 191 T CB 1.997 70.934 68.868 0.116 0.000 1.113 191 T HN 0.108 nan 8.240 nan 0.000 0.554 192 G N 0.713 109.540 108.800 0.046 0.000 2.408 192 G HA2 -0.045 3.915 3.960 0.001 0.000 0.217 192 G HA3 -0.045 3.915 3.960 0.001 0.000 0.217 192 G C 0.927 175.861 174.900 0.057 0.000 1.150 192 G CA 0.615 45.744 45.100 0.048 0.000 0.776 192 G HN 1.340 nan 8.290 nan 0.000 0.542 193 S N 2.447 118.188 115.700 0.070 0.000 3.225 193 S HA 0.139 4.609 4.470 0.001 0.000 0.378 193 S C -1.860 172.779 174.600 0.066 0.000 1.190 193 S CA -0.726 57.519 58.200 0.074 0.000 1.104 193 S CB 0.368 63.639 63.200 0.118 0.000 0.795 193 S HN 0.303 nan 8.310 nan 0.000 0.517 194 P HA 0.326 nan 4.420 nan 0.000 0.277 194 P C -0.048 177.274 177.300 0.037 0.000 1.240 194 P CA -0.392 62.731 63.100 0.038 0.000 0.798 194 P CB 1.194 32.909 31.700 0.027 0.000 0.979 195 T N -2.368 112.205 114.554 0.032 0.000 2.942 195 T HA 0.278 4.628 4.350 0.001 0.000 0.289 195 T C 1.245 175.952 174.700 0.012 0.000 1.044 195 T CA -0.740 61.377 62.100 0.028 0.000 1.023 195 T CB 0.681 69.571 68.868 0.038 0.000 1.123 195 T HN 0.009 nan 8.240 nan 0.000 0.512 196 V N 1.828 121.746 119.914 0.006 0.000 2.282 196 V HA -0.215 3.906 4.120 0.001 0.000 0.249 196 V C 3.138 179.203 176.094 -0.048 0.000 1.057 196 V CA 2.833 65.121 62.300 -0.020 0.000 1.032 196 V CB -1.275 30.540 31.823 -0.013 0.000 0.645 196 V HN 1.102 nan 8.190 nan 0.000 0.447 197 S N 0.205 115.912 115.700 0.013 0.000 2.382 197 S HA -0.232 4.239 4.470 0.001 0.000 0.228 197 S C 2.044 176.669 174.600 0.041 0.000 1.027 197 S CA 1.307 59.551 58.200 0.074 0.000 0.991 197 S CB -0.578 62.769 63.200 0.246 0.000 0.823 197 S HN 0.555 nan 8.310 nan 0.000 0.469 198 R N 0.361 120.882 120.500 0.035 0.000 2.127 198 R HA -0.011 4.330 4.340 0.001 0.000 0.238 198 R C 2.062 178.358 176.300 -0.006 0.000 1.134 198 R CA 1.504 57.621 56.100 0.028 0.000 0.975 198 R CB -0.547 29.773 30.300 0.033 0.000 0.865 198 R HN 0.403 nan 8.270 nan 0.000 0.447 199 V N -0.065 119.823 119.914 -0.043 0.000 2.878 199 V HA -0.088 4.032 4.120 0.001 0.000 0.250 199 V C 1.911 177.937 176.094 -0.114 0.000 1.075 199 V CA 1.203 63.473 62.300 -0.051 0.000 1.096 199 V CB 0.106 31.906 31.823 -0.038 0.000 0.724 199 V HN 0.185 nan 8.190 nan 0.000 0.467 200 E N 0.154 120.191 120.200 -0.271 0.000 2.112 200 E HA -0.100 4.250 4.350 0.001 0.000 0.190 200 E C 1.088 177.366 176.600 -0.536 0.000 0.979 200 E CA 1.275 57.371 56.400 -0.507 0.000 0.814 200 E CB -0.004 29.154 29.700 -0.902 0.000 0.762 200 E HN 0.717 nan 8.360 nan 0.000 0.460 201 Y N -0.546 119.710 120.300 -0.073 0.000 2.681 201 Y HA 0.299 4.849 4.550 0.001 0.000 0.267 201 Y C 1.074 176.798 175.900 -0.293 0.000 1.166 201 Y CA 0.136 57.996 58.100 -0.400 0.000 1.209 201 Y CB 0.279 38.456 38.460 -0.472 0.000 1.161 201 Y HN 0.063 nan 8.280 nan 0.000 0.534 202 S N -1.649 114.086 115.700 0.059 0.000 2.568 202 S HA 0.388 4.858 4.470 0.001 0.000 0.232 202 S C 0.959 175.663 174.600 0.173 0.000 0.975 202 S CA -0.145 58.118 58.200 0.106 0.000 0.949 202 S CB -0.075 63.161 63.200 0.060 0.000 0.829 202 S HN 0.252 nan 8.310 nan 0.000 0.479 203 G N 2.175 111.139 108.800 0.272 0.000 2.562 203 G HA2 0.473 4.433 3.960 0.001 0.000 0.275 203 G HA3 0.473 4.433 3.960 0.001 0.000 0.275 203 G C -1.791 173.206 174.900 0.162 0.000 1.196 203 G CA -1.669 43.540 45.100 0.182 0.000 0.908 203 G HN 0.108 nan 8.290 nan 0.000 0.524 204 P HA -0.136 nan 4.420 nan 0.000 0.217 204 P C 1.827 179.131 177.300 0.007 0.000 1.148 204 P CA 1.350 64.473 63.100 0.038 0.000 0.828 204 P CB 0.176 31.882 31.700 0.009 0.000 0.783 205 E N -0.846 119.322 120.200 -0.054 0.000 2.331 205 E HA -0.225 4.126 4.350 0.001 0.000 0.199 205 E C 0.973 177.403 176.600 -0.283 0.000 1.008 205 E CA 1.444 57.735 56.400 -0.182 0.000 0.843 205 E CB -1.009 28.533 29.700 -0.264 0.000 0.761 205 E HN 0.344 nan 8.360 nan 0.000 0.507 206 Y N 0.208 120.524 120.300 0.026 0.000 2.503 206 Y HA 0.056 4.607 4.550 0.001 0.000 0.278 206 Y C 2.241 178.166 175.900 0.042 0.000 1.111 206 Y CA 0.522 58.645 58.100 0.038 0.000 1.270 206 Y CB 0.552 39.062 38.460 0.084 0.000 1.063 206 Y HN -0.166 nan 8.280 nan 0.000 0.548 207 V N -0.230 119.776 119.914 0.153 0.000 0.572 207 V HA -0.425 3.695 4.120 0.001 0.000 0.092 207 V C 0.699 176.880 176.094 0.145 0.000 1.935 207 V CA 1.439 63.806 62.300 0.112 0.000 3.442 207 V CB -1.413 30.454 31.823 0.074 0.000 0.733 207 V HN 0.313 nan 8.190 nan 0.000 0.760 208 I N 2.069 122.752 120.570 0.187 0.000 2.517 208 I HA 0.373 4.544 4.170 0.001 0.000 0.285 208 I C 0.545 176.790 176.117 0.214 0.000 1.106 208 I CA 0.299 61.738 61.300 0.232 0.000 1.402 208 I CB 0.559 38.721 38.000 0.270 0.000 1.399 208 I HN 0.536 nan 8.210 nan 0.000 0.535 209 L N 5.529 126.878 121.223 0.211 0.000 3.550 209 L HA -0.184 4.156 4.340 0.001 0.000 0.523 209 L C 0.321 177.257 176.870 0.110 0.000 1.312 209 L CA 1.341 56.274 54.840 0.154 0.000 0.864 209 L CB -1.767 40.333 42.059 0.068 0.000 1.592 209 L HN 0.896 nan 8.230 nan 0.000 0.859 210 T N -3.066 111.546 114.554 0.097 0.000 2.828 210 T HA 0.621 4.971 4.350 0.001 0.000 0.290 210 T C 1.620 176.357 174.700 0.063 0.000 1.019 210 T CA -0.114 62.037 62.100 0.086 0.000 1.031 210 T CB 1.416 70.319 68.868 0.057 0.000 1.001 210 T HN 0.691 nan 8.240 nan 0.000 0.531 211 A N 1.019 123.877 122.820 0.063 0.000 1.948 211 A HA -0.144 4.176 4.320 0.001 0.000 0.220 211 A C 2.043 179.657 177.584 0.051 0.000 1.177 211 A CA 1.906 53.978 52.037 0.057 0.000 0.636 211 A CB -1.027 18.004 19.000 0.052 0.000 0.815 211 A HN 0.919 nan 8.150 nan 0.000 0.449 212 D N -0.730 119.687 120.400 0.029 0.000 2.144 212 D HA -0.100 4.540 4.640 0.001 0.000 0.200 212 D C 1.823 178.126 176.300 0.005 0.000 0.978 212 D CA 1.216 55.226 54.000 0.016 0.000 0.833 212 D CB -0.282 40.504 40.800 -0.023 0.000 0.961 212 D HN 0.390 nan 8.370 nan 0.000 0.470 213 L N 0.212 121.399 121.223 -0.061 0.000 2.095 213 L HA 0.013 4.354 4.340 0.001 0.000 0.204 213 L C 2.270 179.023 176.870 -0.196 0.000 1.080 213 L CA 1.206 55.915 54.840 -0.218 0.000 0.759 213 L CB -0.412 41.486 42.059 -0.269 0.000 0.914 213 L HN -0.075 nan 8.230 nan 0.000 0.439 214 M N -0.808 118.810 119.600 0.030 0.000 2.073 214 M HA -0.251 4.229 4.480 0.001 0.000 0.258 214 M C 2.264 178.683 176.300 0.198 0.000 1.070 214 M CA 2.179 57.596 55.300 0.195 0.000 1.103 214 M CB -0.590 32.105 32.600 0.159 0.000 1.321 214 M HN 0.433 nan 8.290 nan 0.000 0.405 215 A N -1.102 121.808 122.820 0.149 0.000 1.972 215 A HA -0.223 4.098 4.320 0.001 0.000 0.219 215 A C 1.814 179.509 177.584 0.185 0.000 1.169 215 A CA 1.341 53.471 52.037 0.155 0.000 0.635 215 A CB -1.114 17.959 19.000 0.122 0.000 0.810 215 A HN 0.780 nan 8.150 nan 0.000 0.446 216 W N -0.269 121.013 121.300 -0.031 0.000 2.409 216 W HA -0.083 4.577 4.660 0.001 0.000 0.299 216 W C 1.602 178.139 176.519 0.030 0.000 1.203 216 W CA 1.630 58.945 57.345 -0.050 0.000 1.298 216 W CB -0.346 29.018 29.460 -0.160 0.000 1.127 216 W HN 0.279 nan 8.180 nan 0.000 0.528 217 F N 0.868 120.940 119.950 0.204 0.000 2.065 217 F HA -0.110 4.417 4.527 0.001 0.000 0.298 217 F C 2.658 178.417 175.800 -0.067 0.000 1.112 217 F CA 1.797 59.803 58.000 0.010 0.000 1.212 217 F CB -1.561 37.521 39.000 0.138 0.000 0.975 217 F HN 0.001 nan 8.300 nan 0.000 0.476 218 G N -0.465 108.478 108.800 0.238 0.000 2.442 218 G HA2 -0.253 3.707 3.960 0.001 0.000 0.219 218 G HA3 -0.253 3.707 3.960 0.001 0.000 0.219 218 G C 1.884 176.883 174.900 0.164 0.000 1.141 218 G CA 0.708 45.938 45.100 0.217 0.000 0.763 218 G HN 0.270 nan 8.290 nan 0.000 0.554 219 R N -0.404 120.131 120.500 0.059 0.000 2.115 219 R HA -0.010 4.331 4.340 0.001 0.000 0.226 219 R C 2.726 178.966 176.300 -0.100 0.000 1.100 219 R CA 0.947 57.045 56.100 -0.004 0.000 0.980 219 R CB -0.104 30.174 30.300 -0.036 0.000 0.875 219 R HN 0.306 nan 8.270 nan 0.000 0.445 220 Q N -0.277 119.384 119.800 -0.232 0.000 2.083 220 Q HA -0.154 4.186 4.340 0.001 0.000 0.198 220 Q C 1.809 177.764 176.000 -0.075 0.000 0.969 220 Q CA 1.325 56.983 55.803 -0.241 0.000 0.838 220 Q CB -0.520 27.970 28.738 -0.414 0.000 0.900 220 Q HN 0.345 nan 8.270 nan 0.000 0.436 221 Y N 0.130 120.257 120.300 -0.288 0.000 2.163 221 Y HA -0.074 4.477 4.550 0.001 0.000 0.288 221 Y C 0.235 175.878 175.900 -0.429 0.000 1.136 221 Y CA 0.167 57.980 58.100 -0.479 0.000 1.147 221 Y CB -0.007 37.877 38.460 -0.960 0.000 0.987 221 Y HN -0.106 nan 8.280 nan 0.000 0.509 222 F N -0.506 119.406 119.950 -0.063 0.000 2.421 222 F HA 0.276 4.803 4.527 0.001 0.000 0.337 222 F C 1.556 177.312 175.800 -0.073 0.000 1.105 222 F CA -0.482 57.426 58.000 -0.152 0.000 1.049 222 F CB 1.428 40.325 39.000 -0.172 0.000 1.139 222 F HN -0.315 nan 8.300 nan 0.000 0.479 223 S N 0.967 116.761 115.700 0.157 0.000 2.436 223 S HA -0.025 4.445 4.470 0.001 0.000 0.228 223 S C 0.156 174.794 174.600 0.065 0.000 1.014 223 S CA 0.515 58.765 58.200 0.083 0.000 0.950 223 S CB -0.326 62.913 63.200 0.065 0.000 0.784 223 S HN 0.644 nan 8.310 nan 0.000 0.504 224 K N -0.278 120.160 120.400 0.063 0.000 2.557 224 K HA 0.326 4.647 4.320 0.001 0.000 0.261 224 K C -3.067 173.482 176.600 -0.085 0.000 0.932 224 K CA -1.715 54.571 56.287 -0.001 0.000 0.829 224 K CB 1.654 34.144 32.500 -0.017 0.000 1.358 224 K HN -0.279 nan 8.250 nan 0.000 0.430 225 P HA -0.207 nan 4.420 nan 0.000 0.218 225 P C 0.602 177.717 177.300 -0.309 0.000 1.149 225 P CA 1.333 64.312 63.100 -0.202 0.000 0.817 225 P CB 0.239 31.880 31.700 -0.099 0.000 0.785 226 Q N 0.118 119.794 119.800 -0.207 0.000 2.308 226 Q HA -0.167 4.174 4.340 0.001 0.000 0.209 226 Q C 1.604 177.442 176.000 -0.270 0.000 0.985 226 Q CA 1.536 57.221 55.803 -0.197 0.000 0.881 226 Q CB -0.893 27.776 28.738 -0.115 0.000 0.917 226 Q HN 0.325 nan 8.270 nan 0.000 0.443 227 D N -0.296 119.876 120.400 -0.380 0.000 2.317 227 D HA -0.004 4.636 4.640 0.001 0.000 0.211 227 D C 1.371 177.228 176.300 -0.739 0.000 0.966 227 D CA 0.984 54.760 54.000 -0.373 0.000 0.876 227 D CB -0.112 40.585 40.800 -0.172 0.000 0.927 227 D HN 0.326 nan 8.370 nan 0.000 0.519 228 A N 0.324 122.471 122.820 -1.121 0.000 2.168 228 A HA -0.004 4.316 4.320 0.001 0.000 0.215 228 A C 2.088 179.485 177.584 -0.312 0.000 1.152 228 A CA 0.317 51.806 52.037 -0.913 0.000 0.716 228 A CB -0.476 17.985 19.000 -0.898 0.000 0.794 228 A HN 0.206 nan 8.150 nan 0.000 0.465 229 L N -0.432 120.644 121.223 -0.245 0.000 2.291 229 L HA -0.032 4.308 4.340 0.001 0.000 0.214 229 L C 1.501 178.351 176.870 -0.033 0.000 1.120 229 L CA 0.307 55.078 54.840 -0.114 0.000 0.799 229 L CB -0.544 41.421 42.059 -0.158 0.000 0.925 229 L HN 0.399 nan 8.230 nan 0.000 0.446 230 S N 0.656 116.336 115.700 -0.034 0.000 2.558 230 S HA 0.007 4.477 4.470 0.001 0.000 0.293 230 S C -1.057 173.581 174.600 0.064 0.000 1.292 230 S CA -1.108 57.136 58.200 0.074 0.000 1.063 230 S CB 0.752 64.139 63.200 0.311 0.000 0.831 230 S HN 0.045 nan 8.310 nan 0.000 0.499 231 P HA -0.078 nan 4.420 nan 0.000 0.222 231 P C 0.501 177.744 177.300 -0.095 0.000 1.147 231 P CA 1.332 64.370 63.100 -0.103 0.000 0.790 231 P CB -0.134 31.408 31.700 -0.264 0.000 0.780 232 Y N -0.522 119.905 120.300 0.212 0.000 2.561 232 Y HA 0.126 4.677 4.550 0.001 0.000 0.291 232 Y C 2.564 178.709 175.900 0.409 0.000 1.141 232 Y CA 0.385 58.653 58.100 0.278 0.000 1.303 232 Y CB -0.510 38.099 38.460 0.248 0.000 1.015 232 Y HN 0.000 nan 8.280 nan 0.000 0.547 233 A N -0.835 122.168 122.820 0.306 0.000 1.909 233 A HA 0.104 4.425 4.320 0.001 0.000 0.209 233 A C 1.157 178.790 177.584 0.081 0.000 1.247 233 A CA 0.445 52.478 52.037 -0.007 0.000 0.660 233 A CB -0.240 18.462 19.000 -0.498 0.000 0.910 233 A HN 0.113 nan 8.150 nan 0.000 0.465 234 S N 1.290 117.028 115.700 0.063 0.000 2.252 234 S HA 0.316 4.787 4.470 0.001 0.000 0.180 234 S C -2.115 172.463 174.600 -0.036 0.000 1.534 234 S CA -1.035 57.169 58.200 0.006 0.000 1.141 234 S CB 1.048 64.274 63.200 0.043 0.000 1.122 234 S HN 0.380 nan 8.310 nan 0.000 0.475 235 P HA -0.175 nan 4.420 nan 0.000 0.218 235 P C 1.437 178.800 177.300 0.104 0.000 1.146 235 P CA 0.792 63.913 63.100 0.035 0.000 0.820 235 P CB 0.108 31.811 31.700 0.005 0.000 0.778 236 I N -1.659 118.878 120.570 -0.056 0.000 2.530 236 I HA -0.225 3.945 4.170 0.001 0.000 0.257 236 I C 1.272 177.299 176.117 -0.150 0.000 1.179 236 I CA 1.367 62.655 61.300 -0.020 0.000 1.440 236 I CB -0.251 37.620 38.000 -0.214 0.000 1.087 236 I HN -0.237 nan 8.210 nan 0.000 0.440 237 F N 0.953 120.949 119.950 0.076 0.000 2.749 237 F HA 0.407 4.935 4.527 0.001 0.000 0.300 237 F C 1.510 177.305 175.800 -0.007 0.000 1.103 237 F CA -0.145 57.868 58.000 0.021 0.000 1.342 237 F CB -1.211 37.785 39.000 -0.008 0.000 1.098 237 F HN -0.054 nan 8.300 nan 0.000 0.586 238 A N 0.101 123.002 122.820 0.134 0.000 2.386 238 A HA 0.082 4.402 4.320 0.001 0.000 0.246 238 A C 0.253 177.855 177.584 0.030 0.000 1.089 238 A CA -0.334 51.729 52.037 0.043 0.000 0.790 238 A CB -0.065 18.942 19.000 0.012 0.000 1.042 238 A HN 0.123 nan 8.150 nan 0.000 0.497 239 D N 0.425 120.824 120.400 -0.001 0.000 2.401 239 D HA 0.162 4.803 4.640 0.001 0.000 0.254 239 D C 0.423 176.710 176.300 -0.022 0.000 1.192 239 D CA 0.290 54.283 54.000 -0.012 0.000 0.885 239 D CB 0.437 41.228 40.800 -0.016 0.000 1.147 239 D HN 0.396 nan 8.370 nan 0.000 0.478 240 L N 2.623 123.817 121.223 -0.048 0.000 2.728 240 L HA 0.071 4.412 4.340 0.001 0.000 0.238 240 L C 1.023 177.845 176.870 -0.079 0.000 1.143 240 L CA -0.272 54.518 54.840 -0.083 0.000 0.937 240 L CB -0.086 41.868 42.059 -0.175 0.000 1.225 240 L HN 0.264 nan 8.230 nan 0.000 0.507 241 S N -0.402 115.265 115.700 -0.055 0.000 2.585 241 S HA 0.117 4.588 4.470 0.001 0.000 0.273 241 S C 0.824 175.402 174.600 -0.036 0.000 1.339 241 S CA -0.501 57.670 58.200 -0.048 0.000 1.028 241 S CB 0.626 63.804 63.200 -0.036 0.000 0.906 241 S HN 0.442 nan 8.310 nan 0.000 0.528 242 N N -0.601 118.078 118.700 -0.034 0.000 2.714 242 N HA -0.143 4.597 4.740 0.001 0.000 0.250 242 N C -0.756 174.739 175.510 -0.025 0.000 1.117 242 N CA 0.731 53.766 53.050 -0.025 0.000 0.719 242 N CB -1.795 36.682 38.487 -0.016 0.000 1.081 242 N HN 0.686 nan 8.380 nan 0.000 0.557 243 L N 0.516 121.718 121.223 -0.035 0.000 2.375 243 L HA 0.515 4.856 4.340 0.001 0.000 0.268 243 L C -1.567 175.284 176.870 -0.033 0.000 1.058 243 L CA -1.600 53.221 54.840 -0.031 0.000 0.803 243 L CB 0.912 42.951 42.059 -0.034 0.000 1.212 243 L HN -0.152 nan 8.230 nan 0.000 0.451 244 P HA 0.234 nan 4.420 nan 0.000 0.277 244 P C -2.647 174.616 177.300 -0.061 0.000 1.240 244 P CA -1.715 61.372 63.100 -0.022 0.000 0.798 244 P CB -0.182 31.516 31.700 -0.003 0.000 0.979 245 P HA 0.140 nan 4.420 nan 0.000 0.267 245 P C -0.770 176.315 177.300 -0.359 0.000 1.200 245 P CA 0.422 63.443 63.100 -0.133 0.000 0.772 245 P CB 0.202 31.893 31.700 -0.014 0.000 0.855 246 A N 2.782 125.417 122.820 -0.309 0.000 2.393 246 A HA 0.620 4.940 4.320 0.001 0.000 0.306 246 A C -1.403 176.038 177.584 -0.237 0.000 1.050 246 A CA -0.654 51.209 52.037 -0.289 0.000 0.724 246 A CB 1.000 19.936 19.000 -0.107 0.000 1.248 246 A HN 0.495 nan 8.150 nan 0.000 0.424 247 L N 3.052 124.138 121.223 -0.228 0.000 2.313 247 L HA 0.746 5.086 4.340 0.001 0.000 0.283 247 L C -1.178 175.682 176.870 -0.016 0.000 1.013 247 L CA -0.287 54.514 54.840 -0.064 0.000 0.816 247 L CB 1.746 43.808 42.059 0.005 0.000 1.236 247 L HN 0.395 nan 8.230 nan 0.000 0.419 248 V N 6.690 126.624 119.914 0.032 0.000 2.350 248 V HA 0.450 4.570 4.120 0.001 0.000 0.285 248 V C -0.252 175.894 176.094 0.087 0.000 1.014 248 V CA -0.568 61.765 62.300 0.055 0.000 0.831 248 V CB 1.397 33.278 31.823 0.096 0.000 1.000 248 V HN 0.518 nan 8.190 nan 0.000 0.433 249 I N 5.028 125.637 120.570 0.065 0.000 2.331 249 I HA 0.540 4.711 4.170 0.001 0.000 0.292 249 I C 0.632 176.863 176.117 0.190 0.000 0.998 249 I CA 0.120 61.501 61.300 0.135 0.000 1.267 249 I CB 1.641 39.638 38.000 -0.005 0.000 1.386 249 I HN 0.786 nan 8.210 nan 0.000 0.476 250 T N 2.660 117.391 114.554 0.296 0.000 2.916 250 T HA 0.900 5.251 4.350 0.001 0.000 0.292 250 T C -0.419 174.522 174.700 0.402 0.000 1.055 250 T CA -0.889 61.409 62.100 0.330 0.000 1.009 250 T CB 2.219 71.207 68.868 0.201 0.000 1.118 250 T HN 0.645 nan 8.240 nan 0.000 0.497 251 A N 0.549 123.583 122.820 0.357 0.000 2.312 251 A HA 0.571 4.891 4.320 0.001 0.000 0.326 251 A C 1.094 178.638 177.584 -0.067 0.000 1.172 251 A CA -0.639 51.508 52.037 0.184 0.000 0.821 251 A CB 0.901 20.046 19.000 0.241 0.000 1.166 251 A HN 1.121 nan 8.150 nan 0.000 0.493 252 E N 0.936 121.003 120.200 -0.223 0.000 2.077 252 E HA -0.162 4.189 4.350 0.001 0.000 0.193 252 E C -0.531 175.490 176.600 -0.965 0.000 0.989 252 E CA 1.323 57.409 56.400 -0.523 0.000 0.800 252 E CB -0.125 29.202 29.700 -0.621 0.000 0.746 252 E HN 0.725 nan 8.360 nan 0.000 0.452 253 Y N 0.975 120.983 120.300 -0.486 0.000 2.849 253 Y HA 0.306 4.857 4.550 0.001 0.000 0.356 253 Y C -0.734 174.775 175.900 -0.652 0.000 1.236 253 Y CA -0.682 56.906 58.100 -0.854 0.000 1.508 253 Y CB 0.406 38.638 38.460 -0.379 0.000 1.619 253 Y HN -0.087 nan 8.280 nan 0.000 0.513 254 D N 1.322 121.415 120.400 -0.512 0.000 2.863 254 D HA 0.258 4.899 4.640 0.001 0.000 0.245 254 D C -2.168 174.141 176.300 0.015 0.000 1.211 254 D CA -2.625 51.295 54.000 -0.133 0.000 0.888 254 D CB 2.753 43.565 40.800 0.019 0.000 1.483 254 D HN -0.023 nan 8.370 nan 0.000 0.533 255 P HA -0.072 nan 4.420 nan 0.000 0.221 255 P C 1.230 178.566 177.300 0.060 0.000 1.145 255 P CA 0.759 63.914 63.100 0.091 0.000 0.795 255 P CB 0.448 32.161 31.700 0.021 0.000 0.775 256 L N -1.276 119.957 121.223 0.016 0.000 2.592 256 L HA 0.202 4.543 4.340 0.001 0.000 0.227 256 L C 2.827 179.752 176.870 0.090 0.000 1.127 256 L CA -0.093 54.774 54.840 0.044 0.000 0.884 256 L CB -0.568 41.512 42.059 0.035 0.000 1.065 256 L HN -0.102 nan 8.230 nan 0.000 0.457 257 R N 1.033 121.588 120.500 0.092 0.000 2.080 257 R HA -0.202 4.138 4.340 0.001 0.000 0.236 257 R C 1.562 177.913 176.300 0.085 0.000 1.137 257 R CA 2.260 58.413 56.100 0.089 0.000 0.943 257 R CB -0.013 30.307 30.300 0.034 0.000 0.846 257 R HN 0.281 nan 8.270 nan 0.000 0.431 258 D N 0.274 120.723 120.400 0.082 0.000 2.117 258 D HA -0.184 4.456 4.640 0.001 0.000 0.197 258 D C 1.827 178.166 176.300 0.065 0.000 0.987 258 D CA 1.726 55.767 54.000 0.067 0.000 0.829 258 D CB -0.277 40.560 40.800 0.061 0.000 0.961 258 D HN 0.607 nan 8.370 nan 0.000 0.460 259 E N 0.248 120.484 120.200 0.060 0.000 2.268 259 E HA -0.064 4.286 4.350 0.001 0.000 0.195 259 E C 2.077 178.725 176.600 0.080 0.000 0.995 259 E CA 1.142 57.573 56.400 0.050 0.000 0.836 259 E CB -0.409 29.301 29.700 0.016 0.000 0.763 259 E HN 0.219 nan 8.360 nan 0.000 0.491 260 G N 1.752 110.605 108.800 0.088 0.000 2.404 260 G HA2 -0.231 3.729 3.960 0.001 0.000 0.213 260 G HA3 -0.231 3.729 3.960 0.001 0.000 0.213 260 G C 1.398 176.382 174.900 0.140 0.000 1.189 260 G CA 0.564 45.730 45.100 0.110 0.000 0.796 260 G HN 0.264 nan 8.290 nan 0.000 0.532 261 E N 0.278 120.546 120.200 0.113 0.000 2.118 261 E HA -0.075 4.276 4.350 0.001 0.000 0.195 261 E C 2.518 179.187 176.600 0.116 0.000 0.992 261 E CA 0.541 57.003 56.400 0.102 0.000 0.804 261 E CB -0.210 29.531 29.700 0.069 0.000 0.741 261 E HN 0.358 nan 8.360 nan 0.000 0.458 262 L N -0.135 121.155 121.223 0.113 0.000 2.093 262 L HA -0.188 4.152 4.340 0.001 0.000 0.208 262 L C 2.486 179.452 176.870 0.160 0.000 1.085 262 L CA 1.028 55.940 54.840 0.120 0.000 0.755 262 L CB -0.350 41.761 42.059 0.086 0.000 0.904 262 L HN 0.172 nan 8.230 nan 0.000 0.435 263 Y N 0.539 120.856 120.300 0.029 0.000 2.200 263 Y HA -0.257 4.294 4.550 0.001 0.000 0.290 263 Y C 2.523 178.432 175.900 0.015 0.000 1.137 263 Y CA 1.226 59.330 58.100 0.006 0.000 1.163 263 Y CB -0.297 38.155 38.460 -0.014 0.000 0.988 263 Y HN 0.117 nan 8.280 nan 0.000 0.518 264 A N -0.406 122.492 122.820 0.131 0.000 1.892 264 A HA -0.306 4.014 4.320 0.001 0.000 0.218 264 A C 2.331 179.911 177.584 -0.007 0.000 1.188 264 A CA 2.125 54.187 52.037 0.041 0.000 0.631 264 A CB -1.378 17.672 19.000 0.084 0.000 0.822 264 A HN 0.731 nan 8.150 nan 0.000 0.447 265 H N -0.129 118.920 119.070 -0.034 0.000 2.357 265 H HA -0.010 4.546 4.556 0.000 0.000 0.301 265 H C 1.962 177.247 175.328 -0.072 0.000 1.082 265 H CA 1.707 57.731 56.048 -0.039 0.000 1.342 265 H CB -0.175 29.579 29.762 -0.014 0.000 1.389 265 H HN 0.425 nan 8.280 nan 0.000 0.511 266 L N 0.484 121.650 121.223 -0.096 0.000 2.046 266 L HA -0.213 4.128 4.340 0.001 0.000 0.208 266 L C 2.955 179.664 176.870 -0.268 0.000 1.077 266 L CA 0.731 55.465 54.840 -0.176 0.000 0.747 266 L CB -0.471 41.519 42.059 -0.115 0.000 0.896 266 L HN 0.243 nan 8.230 nan 0.000 0.432 267 L N -0.150 120.878 121.223 -0.326 0.000 2.013 267 L HA -0.280 4.061 4.340 0.001 0.000 0.212 267 L C 2.677 179.418 176.870 -0.215 0.000 1.073 267 L CA 1.633 56.300 54.840 -0.288 0.000 0.753 267 L CB -0.497 41.390 42.059 -0.286 0.000 0.890 267 L HN 0.233 nan 8.230 nan 0.000 0.432 268 K N -0.587 119.677 120.400 -0.228 0.000 2.097 268 K HA -0.164 4.156 4.320 0.001 0.000 0.206 268 K C 2.065 178.535 176.600 -0.216 0.000 1.049 268 K CA 1.886 58.052 56.287 -0.202 0.000 0.933 268 K CB -0.428 31.945 32.500 -0.212 0.000 0.717 268 K HN 0.510 nan 8.250 nan 0.000 0.442 269 T N -0.668 113.711 114.554 -0.291 0.000 2.962 269 T HA -0.044 4.307 4.350 0.001 0.000 0.270 269 T C 1.480 176.099 174.700 -0.136 0.000 1.088 269 T CA 0.579 62.545 62.100 -0.223 0.000 1.127 269 T CB 0.045 68.780 68.868 -0.221 0.000 0.883 269 T HN 0.004 nan 8.240 nan 0.000 0.493 270 R N 1.151 121.571 120.500 -0.134 0.000 2.515 270 R HA 0.391 4.732 4.340 0.001 0.000 0.294 270 R C 1.557 177.806 176.300 -0.085 0.000 1.021 270 R CA 0.365 56.407 56.100 -0.096 0.000 1.081 270 R CB -0.352 29.891 30.300 -0.095 0.000 1.263 270 R HN 0.615 nan 8.270 nan 0.000 0.557 271 G N 0.581 109.327 108.800 -0.089 0.000 2.136 271 G HA2 -0.258 3.702 3.960 0.001 0.000 0.242 271 G HA3 -0.258 3.702 3.960 0.001 0.000 0.242 271 G C 0.071 174.934 174.900 -0.063 0.000 0.989 271 G CA 0.181 45.241 45.100 -0.067 0.000 0.682 271 G HN 0.168 nan 8.290 nan 0.000 0.522 272 V N 1.735 121.600 119.914 -0.081 0.000 2.481 272 V HA 0.495 4.615 4.120 0.001 0.000 0.286 272 V C 0.982 177.033 176.094 -0.072 0.000 1.042 272 V CA -1.073 61.182 62.300 -0.075 0.000 0.928 272 V CB 1.501 33.266 31.823 -0.097 0.000 0.986 272 V HN 0.337 nan 8.190 nan 0.000 0.462 273 R N 3.115 123.586 120.500 -0.049 0.000 2.442 273 R HA 0.682 5.023 4.340 0.001 0.000 0.291 273 R C -0.188 176.080 176.300 -0.053 0.000 1.069 273 R CA 0.039 56.117 56.100 -0.036 0.000 1.022 273 R CB 0.936 31.233 30.300 -0.006 0.000 0.976 273 R HN 0.862 nan 8.270 nan 0.000 0.443 274 A N 2.259 125.052 122.820 -0.045 0.000 2.577 274 A HA 0.483 4.804 4.320 0.001 0.000 0.297 274 A C -1.284 176.291 177.584 -0.015 0.000 1.060 274 A CA -0.657 51.351 52.037 -0.048 0.000 0.697 274 A CB 1.787 20.746 19.000 -0.068 0.000 1.281 274 A HN 0.368 nan 8.150 nan 0.000 0.402 275 V N 1.039 120.953 119.914 -0.000 0.000 2.588 275 V HA 0.778 4.899 4.120 0.001 0.000 0.304 275 V C 0.274 176.395 176.094 0.046 0.000 1.042 275 V CA -0.120 62.197 62.300 0.028 0.000 0.877 275 V CB 1.787 33.632 31.823 0.038 0.000 0.996 275 V HN 1.610 nan 8.190 nan 0.000 0.425 276 A N 4.562 127.417 122.820 0.059 0.000 2.273 276 A HA 0.840 5.161 4.320 0.001 0.000 0.315 276 A C -0.495 177.138 177.584 0.080 0.000 1.256 276 A CA -0.524 51.560 52.037 0.079 0.000 0.851 276 A CB 1.303 20.354 19.000 0.086 0.000 1.172 276 A HN 1.395 nan 8.150 nan 0.000 0.508 277 V N 0.851 120.832 119.914 0.112 0.000 2.628 277 V HA 0.789 4.909 4.120 0.001 0.000 0.306 277 V C -0.201 175.985 176.094 0.154 0.000 1.045 277 V CA -1.023 61.339 62.300 0.103 0.000 0.905 277 V CB 1.618 33.504 31.823 0.105 0.000 0.997 277 V HN 0.931 nan 8.190 nan 0.000 0.436 278 R N 3.495 124.042 120.500 0.078 0.000 2.343 278 R HA 0.443 4.784 4.340 0.001 0.000 0.320 278 R C -1.677 174.642 176.300 0.033 0.000 0.956 278 R CA -0.641 55.517 56.100 0.097 0.000 0.836 278 R CB 1.051 31.360 30.300 0.016 0.000 1.151 278 R HN 0.848 nan 8.270 nan 0.000 0.450 279 Y N 3.307 123.601 120.300 -0.011 0.000 2.480 279 Y HA 0.124 4.675 4.550 0.002 0.000 0.341 279 Y C 0.433 176.218 175.900 -0.193 0.000 1.031 279 Y CA -0.069 57.959 58.100 -0.121 0.000 1.295 279 Y CB 0.471 38.765 38.460 -0.277 0.000 1.162 279 Y HN 0.478 nan 8.280 nan 0.000 0.523 280 N N 1.601 120.241 118.700 -0.101 0.000 2.503 280 N HA 0.273 5.014 4.740 0.001 0.000 0.267 280 N C 1.055 176.536 175.510 -0.050 0.000 1.214 280 N CA 0.872 53.864 53.050 -0.097 0.000 0.959 280 N CB 1.163 39.602 38.487 -0.080 0.000 1.142 280 N HN 0.878 nan 8.380 nan 0.000 0.455 281 G N -1.219 107.609 108.800 0.046 0.000 2.143 281 G HA2 -0.205 3.756 3.960 0.001 0.000 0.249 281 G HA3 -0.205 3.756 3.960 0.001 0.000 0.249 281 G C -0.136 174.842 174.900 0.130 0.000 0.981 281 G CA 0.628 45.833 45.100 0.174 0.000 0.665 281 G HN 0.792 nan 8.290 nan 0.000 0.528 282 V N -1.967 118.004 119.914 0.096 0.000 3.114 282 V HA 0.891 5.012 4.120 0.001 0.000 0.308 282 V C 0.401 176.537 176.094 0.069 0.000 1.168 282 V CA -1.097 61.178 62.300 -0.041 0.000 1.015 282 V CB 2.036 33.587 31.823 -0.453 0.000 1.050 282 V HN 1.040 nan 8.190 nan 0.000 0.433 283 I N -1.058 119.559 120.570 0.077 0.000 2.924 283 I HA 0.659 4.830 4.170 0.001 0.000 0.316 283 I C 0.414 176.617 176.117 0.143 0.000 1.014 283 I CA -0.832 60.539 61.300 0.119 0.000 1.106 283 I CB 1.247 39.317 38.000 0.116 0.000 1.311 283 I HN 0.933 nan 8.210 nan 0.000 0.502 284 H N 1.540 120.575 119.070 -0.058 0.000 3.016 284 H HA 0.283 4.839 4.556 0.001 0.000 0.345 284 H C 1.097 176.253 175.328 -0.285 0.000 1.066 284 H CA 1.608 57.478 56.048 -0.297 0.000 1.390 284 H CB 0.560 30.208 29.762 -0.190 0.000 1.344 284 H HN 0.982 nan 8.280 nan 0.000 0.605 285 G N 3.566 111.614 108.800 -1.253 0.000 2.159 285 G HA2 -0.354 3.606 3.960 0.001 0.000 0.256 285 G HA3 -0.354 3.606 3.960 0.001 0.000 0.256 285 G C 0.937 175.905 174.900 0.113 0.000 0.977 285 G CA 0.586 45.428 45.100 -0.431 0.000 0.652 285 G HN 0.793 nan 8.290 nan 0.000 0.531 286 F N 0.166 120.163 119.950 0.079 0.000 2.451 286 F HA 0.241 4.768 4.527 0.001 0.000 0.299 286 F C 2.022 178.025 175.800 0.338 0.000 1.101 286 F CA 1.128 59.270 58.000 0.236 0.000 1.436 286 F CB -0.644 38.418 39.000 0.102 0.000 1.074 286 F HN 0.082 nan 8.300 nan 0.000 0.553 287 V N 1.591 121.289 119.914 -0.359 0.000 2.343 287 V HA -0.322 3.799 4.120 0.001 0.000 0.247 287 V C 1.953 178.077 176.094 0.049 0.000 1.051 287 V CA 2.294 64.433 62.300 -0.267 0.000 1.036 287 V CB -1.010 30.584 31.823 -0.382 0.000 0.654 287 V HN 0.348 nan 8.190 nan 0.000 0.451 288 N N -0.295 118.431 118.700 0.043 0.000 2.443 288 N HA -0.069 4.672 4.740 0.001 0.000 0.184 288 N C 1.071 176.509 175.510 -0.120 0.000 1.037 288 N CA 0.957 53.965 53.050 -0.070 0.000 0.896 288 N CB -0.306 38.069 38.487 -0.188 0.000 0.959 288 N HN 0.514 nan 8.380 nan 0.000 0.442 289 F N -0.342 119.630 119.950 0.035 0.000 2.692 289 F HA 0.118 4.646 4.527 0.001 0.000 0.303 289 F C 1.326 177.148 175.800 0.037 0.000 1.114 289 F CA -0.670 57.342 58.000 0.020 0.000 1.361 289 F CB -0.747 38.300 39.000 0.079 0.000 1.063 289 F HN 0.089 nan 8.300 nan 0.000 0.550 290 Y N 0.679 121.092 120.300 0.188 0.000 2.173 290 Y HA -0.166 4.384 4.550 0.001 0.000 0.282 290 Y C -1.247 174.724 175.900 0.118 0.000 1.192 290 Y CA 0.959 59.138 58.100 0.133 0.000 1.176 290 Y CB -2.671 35.811 38.460 0.037 0.000 0.969 290 Y HN 0.010 nan 8.280 nan 0.000 0.519 291 P HA -0.114 nan 4.420 nan 0.000 0.222 291 P C 1.127 178.470 177.300 0.072 0.000 1.147 291 P CA 2.330 65.425 63.100 -0.009 0.000 0.790 291 P CB -0.220 31.381 31.700 -0.165 0.000 0.780 292 I N -6.802 113.829 120.570 0.102 0.000 4.240 292 I HA 0.323 4.493 4.170 0.001 0.000 0.331 292 I C -0.104 176.095 176.117 0.138 0.000 1.381 292 I CA -0.262 61.105 61.300 0.113 0.000 1.136 292 I CB 0.438 38.500 38.000 0.103 0.000 1.137 292 I HN -0.266 nan 8.210 nan 0.000 0.411 293 L N 2.969 124.304 121.223 0.188 0.000 2.372 293 L HA 0.374 4.715 4.340 0.001 0.000 0.274 293 L C 1.369 178.366 176.870 0.212 0.000 0.988 293 L CA -0.139 54.816 54.840 0.191 0.000 0.833 293 L CB 1.525 43.735 42.059 0.251 0.000 1.236 293 L HN 0.179 nan 8.230 nan 0.000 0.410 294 E N 1.951 122.249 120.200 0.163 0.000 2.204 294 E HA -0.245 4.105 4.350 0.001 0.000 0.195 294 E C 0.576 177.302 176.600 0.211 0.000 0.990 294 E CA 1.392 57.889 56.400 0.161 0.000 0.821 294 E CB 0.182 29.951 29.700 0.115 0.000 0.750 294 E HN 0.708 nan 8.360 nan 0.000 0.477 295 E N 1.229 121.569 120.200 0.234 0.000 2.110 295 E HA -0.072 4.279 4.350 0.001 0.000 0.193 295 E C 2.155 179.033 176.600 0.464 0.000 0.988 295 E CA 1.414 58.012 56.400 0.330 0.000 0.804 295 E CB -0.721 29.058 29.700 0.131 0.000 0.745 295 E HN 0.502 nan 8.360 nan 0.000 0.458 296 G N 0.646 109.730 108.800 0.473 0.000 2.446 296 G HA2 -0.311 3.649 3.960 0.001 0.000 0.217 296 G HA3 -0.311 3.649 3.960 0.001 0.000 0.217 296 G C 1.537 176.566 174.900 0.216 0.000 1.168 296 G CA 0.821 46.159 45.100 0.397 0.000 0.771 296 G HN 0.128 nan 8.290 nan 0.000 0.551 297 R N -0.055 120.571 120.500 0.210 0.000 2.066 297 R HA -0.040 4.301 4.340 0.001 0.000 0.232 297 R C 2.494 178.828 176.300 0.057 0.000 1.131 297 R CA 1.343 57.485 56.100 0.071 0.000 0.955 297 R CB -0.325 30.041 30.300 0.110 0.000 0.851 297 R HN 0.344 nan 8.270 nan 0.000 0.432 298 E N 1.073 121.369 120.200 0.160 0.000 2.070 298 E HA -0.201 4.149 4.350 0.001 0.000 0.197 298 E C 1.804 178.546 176.600 0.236 0.000 1.004 298 E CA 1.908 58.439 56.400 0.220 0.000 0.805 298 E CB -0.279 29.619 29.700 0.330 0.000 0.744 298 E HN 0.322 nan 8.360 nan 0.000 0.451 299 A N 0.052 122.982 122.820 0.182 0.000 1.883 299 A HA -0.198 4.122 4.320 0.001 0.000 0.217 299 A C 2.571 180.116 177.584 -0.064 0.000 1.186 299 A CA 2.063 54.066 52.037 -0.056 0.000 0.624 299 A CB -0.996 17.775 19.000 -0.382 0.000 0.822 299 A HN 0.205 nan 8.150 nan 0.000 0.444 300 V N -0.210 119.631 119.914 -0.121 0.000 2.287 300 V HA -0.244 3.877 4.120 0.001 0.000 0.248 300 V C 2.822 178.852 176.094 -0.108 0.000 1.053 300 V CA 2.393 64.585 62.300 -0.180 0.000 1.027 300 V CB -1.018 30.591 31.823 -0.356 0.000 0.646 300 V HN 0.704 nan 8.190 nan 0.000 0.447 301 S N -0.867 114.793 115.700 -0.066 0.000 2.370 301 S HA -0.340 4.130 4.470 0.001 0.000 0.226 301 S C 2.121 176.729 174.600 0.014 0.000 1.033 301 S CA 2.366 60.550 58.200 -0.026 0.000 1.011 301 S CB -0.280 62.922 63.200 0.003 0.000 0.852 301 S HN 0.717 nan 8.310 nan 0.000 0.457 302 Q N 0.037 119.874 119.800 0.062 0.000 2.046 302 Q HA -0.055 4.286 4.340 0.001 0.000 0.200 302 Q C 2.184 178.225 176.000 0.069 0.000 0.975 302 Q CA 1.741 57.600 55.803 0.093 0.000 0.836 302 Q CB -0.256 28.594 28.738 0.187 0.000 0.896 302 Q HN 0.684 nan 8.270 nan 0.000 0.428 303 I N 0.921 121.517 120.570 0.042 0.000 2.127 303 I HA -0.306 3.865 4.170 0.001 0.000 0.241 303 I C 2.547 178.680 176.117 0.027 0.000 1.075 303 I CA 1.080 62.401 61.300 0.036 0.000 1.334 303 I CB -0.571 37.422 38.000 -0.012 0.000 1.040 303 I HN 0.319 nan 8.210 nan 0.000 0.405 304 A N 0.824 123.635 122.820 -0.015 0.000 1.892 304 A HA -0.274 4.047 4.320 0.001 0.000 0.218 304 A C 2.511 180.085 177.584 -0.018 0.000 1.188 304 A CA 2.399 54.419 52.037 -0.028 0.000 0.631 304 A CB -1.013 17.953 19.000 -0.057 0.000 0.822 304 A HN 0.481 nan 8.150 nan 0.000 0.447 305 A N -1.366 121.451 122.820 -0.006 0.000 1.930 305 A HA -0.027 4.294 4.320 0.001 0.000 0.217 305 A C 2.456 180.033 177.584 -0.011 0.000 1.175 305 A CA 2.029 54.060 52.037 -0.009 0.000 0.627 305 A CB -0.814 18.189 19.000 0.004 0.000 0.815 305 A HN 0.564 nan 8.150 nan 0.000 0.443 306 S N -0.468 115.249 115.700 0.028 0.000 2.383 306 S HA -0.064 4.406 4.470 0.001 0.000 0.227 306 S C 1.862 176.411 174.600 -0.085 0.000 1.026 306 S CA 1.241 59.478 58.200 0.061 0.000 0.981 306 S CB -0.467 62.850 63.200 0.194 0.000 0.818 306 S HN 0.500 nan 8.310 nan 0.000 0.472 307 I N 0.973 121.508 120.570 -0.058 0.000 2.315 307 I HA -0.116 4.054 4.170 0.001 0.000 0.248 307 I C 2.611 178.593 176.117 -0.226 0.000 1.117 307 I CA 1.111 62.299 61.300 -0.187 0.000 1.404 307 I CB -0.269 37.727 38.000 -0.008 0.000 1.071 307 I HN 0.303 nan 8.210 nan 0.000 0.419 308 K N 0.924 121.247 120.400 -0.129 0.000 2.057 308 K HA -0.148 4.172 4.320 0.001 0.000 0.206 308 K C 2.025 178.552 176.600 -0.123 0.000 1.050 308 K CA 1.799 58.024 56.287 -0.102 0.000 0.935 308 K CB 0.021 32.484 32.500 -0.061 0.000 0.715 308 K HN 0.323 nan 8.250 nan 0.000 0.439 309 S N 0.129 115.753 115.700 -0.128 0.000 2.577 309 S HA 0.114 4.585 4.470 0.001 0.000 0.219 309 S C 0.598 175.091 174.600 -0.178 0.000 0.962 309 S CA -0.256 57.876 58.200 -0.113 0.000 0.921 309 S CB -0.330 62.833 63.200 -0.062 0.000 0.789 309 S HN 0.322 nan 8.310 nan 0.000 0.497 310 M N 0.707 120.085 119.600 -0.369 0.000 2.176 310 M HA -0.301 4.179 4.480 0.001 0.000 0.186 310 M C 1.483 177.667 176.300 -0.193 0.000 0.619 310 M CA 0.530 55.421 55.300 -0.681 0.000 0.438 310 M CB -1.715 30.579 32.600 -0.510 0.000 1.020 310 M HN 0.642 nan 8.290 nan 0.000 0.920 311 A N -0.278 122.518 122.820 -0.041 0.000 1.940 311 A HA -0.076 4.245 4.320 0.001 0.000 0.219 311 A C 1.847 179.513 177.584 0.138 0.000 1.176 311 A CA 2.087 54.165 52.037 0.068 0.000 0.631 311 A CB -0.147 18.897 19.000 0.072 0.000 0.814 311 A HN 0.551 nan 8.150 nan 0.000 0.446 312 V N -0.219 119.854 119.914 0.266 0.000 2.591 312 V HA 0.022 4.143 4.120 0.001 0.000 0.249 312 V C 1.975 178.162 176.094 0.155 0.000 1.053 312 V CA 0.560 62.971 62.300 0.184 0.000 1.068 312 V CB -1.407 30.490 31.823 0.124 0.000 0.689 312 V HN 0.679 nan 8.190 nan 0.000 0.462 313 A N 0.000 122.966 122.820 0.244 0.000 2.254 313 A HA 0.000 4.320 4.320 0.001 0.000 0.244 313 A CA 0.000 52.131 52.037 0.157 0.000 0.836 313 A CB 0.000 19.101 19.000 0.169 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486