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 1wtj_1_B DATA FIRST_RESID 7 DATA SEQUENCE DQPTQTVSYP QLIDLLRRIF VVHGTSPEVA DVLAENCASA QRDGSHSHGI DATA SEQUENCE FRIPGYLSSL ASGWVDGKAV PVVEDVGAAF VRVDACNGFA QPALAAARSL DATA SEQUENCE LIDKARSAGV AILAIRGSHH FAALWPDVEP FAEQGLVALS MVNSMTCVVP DATA SEQUENCE HGARQPLFGT NPIAFGAPRA GGEPIVFDLA TSAIAHGDVQ IAAREGRLLP DATA SEQUENCE AGMGVDRDGL PTQEPRAILD GGALLPFGGH KGSALSMMVE LLAAGLTGGN DATA SEQUENCE FSFEFDWSKH PGAQTPWTGQ LLIVIDPDKG AGQHFAQRSE ELVRQLHGVG DATA SEQUENCE QERLPGDRRY LERARSMAHG IVIAQADLER LQELAGH 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.298 176.300 -0.003 0.000 2.045 7 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 7 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 8 Q N 2.281 122.079 119.800 -0.003 0.000 2.295 8 Q HA 0.359 4.699 4.340 0.000 0.000 0.259 8 Q C -2.294 173.706 176.000 0.000 0.000 0.976 8 Q CA -0.873 54.929 55.803 -0.000 0.000 0.923 8 Q CB 0.791 29.530 28.738 0.001 0.000 1.185 8 Q HN 0.100 nan 8.270 nan 0.000 0.410 9 P HA 0.096 nan 4.420 nan 0.000 0.271 9 P C -0.805 176.499 177.300 0.006 0.000 1.216 9 P CA -0.218 62.883 63.100 0.003 0.000 0.776 9 P CB 0.943 32.645 31.700 0.003 0.000 0.881 10 T N -0.138 114.420 114.554 0.007 0.000 2.948 10 T HA 0.576 4.926 4.350 0.000 0.000 0.285 10 T C -0.224 174.485 174.700 0.015 0.000 1.019 10 T CA -0.651 61.457 62.100 0.012 0.000 1.013 10 T CB 1.828 70.704 68.868 0.013 0.000 1.117 10 T HN 0.513 nan 8.240 nan 0.000 0.533 11 Q N -0.254 119.559 119.800 0.022 0.000 2.615 11 Q HA 0.631 4.971 4.340 0.000 0.000 0.298 11 Q C -1.152 174.868 176.000 0.035 0.000 1.023 11 Q CA -1.213 54.604 55.803 0.023 0.000 0.768 11 Q CB 2.419 31.168 28.738 0.018 0.000 1.500 11 Q HN 0.946 nan 8.270 nan 0.000 0.441 12 T N -2.235 112.341 114.554 0.037 0.000 2.861 12 T HA 0.677 5.027 4.350 0.000 0.000 0.287 12 T C -1.075 173.654 174.700 0.048 0.000 1.003 12 T CA -0.745 61.386 62.100 0.052 0.000 0.977 12 T CB 1.549 70.453 68.868 0.060 0.000 0.996 12 T HN 0.356 nan 8.240 nan 0.000 0.448 13 V N 2.932 122.882 119.914 0.060 0.000 2.656 13 V HA 0.745 4.866 4.120 0.000 0.000 0.307 13 V C 0.286 176.427 176.094 0.078 0.000 1.051 13 V CA -0.428 61.906 62.300 0.056 0.000 0.893 13 V CB 2.077 33.931 31.823 0.052 0.000 0.999 13 V HN 1.376 nan 8.190 nan 0.000 0.426 14 S N 5.429 121.171 115.700 0.070 0.000 2.600 14 S HA 0.129 4.600 4.470 0.000 0.000 0.265 14 S C 0.818 175.502 174.600 0.140 0.000 1.325 14 S CA 0.397 58.655 58.200 0.097 0.000 1.002 14 S CB 0.496 63.738 63.200 0.070 0.000 0.921 14 S HN 0.972 nan 8.310 nan 0.000 0.554 15 Y N 3.284 123.603 120.300 0.032 0.000 2.097 15 Y HA 0.020 4.570 4.550 0.000 0.000 0.282 15 Y C -0.832 175.089 175.900 0.034 0.000 1.152 15 Y CA 1.726 59.849 58.100 0.038 0.000 1.136 15 Y CB -1.654 36.830 38.460 0.039 0.000 0.975 15 Y HN 0.574 nan 8.280 nan 0.000 0.498 16 P HA -0.189 nan 4.420 nan 0.000 0.217 16 P C 1.097 178.329 177.300 -0.113 0.000 1.150 16 P CA 1.946 64.937 63.100 -0.182 0.000 0.832 16 P CB -0.123 31.539 31.700 -0.064 0.000 0.787 17 Q N -0.738 119.038 119.800 -0.040 0.000 2.079 17 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 17 Q C 2.293 178.282 176.000 -0.020 0.000 0.974 17 Q CA 0.907 56.698 55.803 -0.019 0.000 0.840 17 Q CB -0.640 28.100 28.738 0.004 0.000 0.898 17 Q HN 0.148 nan 8.270 nan 0.000 0.430 18 L N 0.745 121.960 121.223 -0.014 0.000 2.093 18 L HA -0.135 4.206 4.340 0.000 0.000 0.208 18 L C 1.919 178.767 176.870 -0.036 0.000 1.085 18 L CA 1.475 56.317 54.840 0.004 0.000 0.755 18 L CB -0.275 41.821 42.059 0.063 0.000 0.904 18 L HN 0.192 nan 8.230 nan 0.000 0.435 19 I N -0.378 120.118 120.570 -0.124 0.000 2.179 19 I HA -0.301 3.869 4.170 0.000 0.000 0.242 19 I C 2.216 178.294 176.117 -0.066 0.000 1.088 19 I CA 1.782 62.999 61.300 -0.138 0.000 1.357 19 I CB -0.465 37.366 38.000 -0.282 0.000 1.051 19 I HN 0.358 nan 8.210 nan 0.000 0.409 20 D N 0.909 121.273 120.400 -0.059 0.000 2.117 20 D HA -0.227 4.413 4.640 0.000 0.000 0.197 20 D C 2.067 178.370 176.300 0.005 0.000 0.987 20 D CA 1.150 55.138 54.000 -0.021 0.000 0.829 20 D CB 0.029 40.823 40.800 -0.010 0.000 0.961 20 D HN 0.111 nan 8.370 nan 0.000 0.460 21 L N 0.239 121.469 121.223 0.012 0.000 1.994 21 L HA -0.069 4.272 4.340 0.000 0.000 0.208 21 L C 2.170 179.028 176.870 -0.020 0.000 1.071 21 L CA 1.590 56.446 54.840 0.028 0.000 0.745 21 L CB -0.611 41.467 42.059 0.032 0.000 0.892 21 L HN 0.225 nan 8.230 nan 0.000 0.431 22 L N -0.954 120.247 121.223 -0.036 0.000 2.141 22 L HA -0.181 4.159 4.340 0.000 0.000 0.209 22 L C 2.736 179.589 176.870 -0.029 0.000 1.094 22 L CA 1.262 56.040 54.840 -0.102 0.000 0.763 22 L CB -0.642 41.400 42.059 -0.029 0.000 0.908 22 L HN 0.337 nan 8.230 nan 0.000 0.437 23 R N 0.716 121.248 120.500 0.053 0.000 2.081 23 R HA -0.164 4.176 4.340 0.000 0.000 0.235 23 R C 2.473 178.813 176.300 0.067 0.000 1.131 23 R CA 1.419 57.580 56.100 0.101 0.000 0.960 23 R CB -0.056 30.266 30.300 0.037 0.000 0.856 23 R HN 0.273 nan 8.270 nan 0.000 0.436 24 R N 0.158 120.666 120.500 0.012 0.000 2.081 24 R HA -0.092 4.248 4.340 0.000 0.000 0.235 24 R C 2.392 178.688 176.300 -0.006 0.000 1.131 24 R CA 1.773 57.869 56.100 -0.007 0.000 0.960 24 R CB -0.373 29.906 30.300 -0.035 0.000 0.856 24 R HN 0.302 nan 8.270 nan 0.000 0.436 25 I N 0.027 120.559 120.570 -0.063 0.000 2.163 25 I HA -0.300 3.870 4.170 0.000 0.000 0.243 25 I C 1.883 177.984 176.117 -0.026 0.000 1.085 25 I CA 1.454 62.700 61.300 -0.090 0.000 1.347 25 I CB -0.300 37.495 38.000 -0.341 0.000 1.044 25 I HN 0.048 nan 8.210 nan 0.000 0.408 26 F N 0.357 120.303 119.950 -0.006 0.000 2.134 26 F HA -0.174 4.353 4.527 0.000 0.000 0.299 26 F C 2.463 178.275 175.800 0.019 0.000 1.097 26 F CA 1.185 59.167 58.000 -0.030 0.000 1.264 26 F CB -1.139 37.779 39.000 -0.136 0.000 1.001 26 F HN -0.181 nan 8.300 nan 0.000 0.479 27 V N -0.743 119.277 119.914 0.177 0.000 2.295 27 V HA -0.253 3.868 4.120 0.000 0.000 0.246 27 V C 2.350 178.473 176.094 0.047 0.000 1.049 27 V CA 1.494 63.846 62.300 0.087 0.000 1.024 27 V CB -0.777 31.070 31.823 0.041 0.000 0.648 27 V HN 0.152 nan 8.190 nan 0.000 0.447 28 V N -0.330 119.599 119.914 0.025 0.000 2.490 28 V HA -0.246 3.874 4.120 0.000 0.000 0.250 28 V C 1.848 177.819 176.094 -0.204 0.000 1.061 28 V CA 1.939 64.183 62.300 -0.093 0.000 1.064 28 V CB -0.908 30.838 31.823 -0.129 0.000 0.670 28 V HN 0.681 nan 8.190 nan 0.000 0.461 29 H N -0.403 118.670 119.070 0.005 0.000 2.538 29 H HA 0.435 4.991 4.556 0.000 0.000 0.286 29 H C 1.492 176.851 175.328 0.052 0.000 1.035 29 H CA 0.572 56.634 56.048 0.024 0.000 1.169 29 H CB 0.077 29.851 29.762 0.019 0.000 1.417 29 H HN 0.420 nan 8.280 nan 0.000 0.567 30 G N 0.554 109.411 108.800 0.093 0.000 2.159 30 G HA2 -0.295 3.666 3.960 0.000 0.000 0.227 30 G HA3 -0.295 3.666 3.960 0.000 0.000 0.227 30 G C 0.645 175.593 174.900 0.080 0.000 0.986 30 G CA 0.182 45.325 45.100 0.072 0.000 0.651 30 G HN 0.600 nan 8.290 nan 0.000 0.523 31 T N -0.687 113.931 114.554 0.108 0.000 2.902 31 T HA 0.732 5.082 4.350 0.000 0.000 0.280 31 T C 0.960 175.680 174.700 0.033 0.000 0.992 31 T CA 0.624 62.768 62.100 0.074 0.000 1.015 31 T CB 1.680 70.581 68.868 0.056 0.000 1.044 31 T HN 1.479 nan 8.240 nan 0.000 0.520 32 S N 1.693 117.398 115.700 0.007 0.000 2.600 32 S HA 0.290 4.760 4.470 0.000 0.000 0.265 32 S C -1.470 173.121 174.600 -0.014 0.000 1.325 32 S CA -1.112 57.085 58.200 -0.006 0.000 1.002 32 S CB 0.395 63.587 63.200 -0.014 0.000 0.921 32 S HN 0.710 nan 8.310 nan 0.000 0.554 33 P HA -0.068 nan 4.420 nan 0.000 0.218 33 P C 0.814 178.093 177.300 -0.036 0.000 1.149 33 P CA 1.143 64.232 63.100 -0.018 0.000 0.817 33 P CB 0.023 31.714 31.700 -0.015 0.000 0.785 34 E N 0.075 120.252 120.200 -0.038 0.000 2.051 34 E HA -0.104 4.246 4.350 0.000 0.000 0.192 34 E C 2.203 178.756 176.600 -0.079 0.000 0.991 34 E CA 0.898 57.269 56.400 -0.049 0.000 0.799 34 E CB -1.423 28.256 29.700 -0.036 0.000 0.748 34 E HN 0.026 nan 8.360 nan 0.000 0.449 35 V N 0.916 120.780 119.914 -0.085 0.000 2.358 35 V HA -0.251 3.870 4.120 0.000 0.000 0.246 35 V C 2.183 178.107 176.094 -0.283 0.000 1.047 35 V CA 1.758 63.969 62.300 -0.148 0.000 1.035 35 V CB -0.826 30.948 31.823 -0.082 0.000 0.658 35 V HN 0.347 nan 8.190 nan 0.000 0.452 36 A N -0.140 122.564 122.820 -0.194 0.000 1.902 36 A HA -0.249 4.071 4.320 0.000 0.000 0.217 36 A C 2.006 179.509 177.584 -0.135 0.000 1.181 36 A CA 2.008 53.946 52.037 -0.164 0.000 0.623 36 A CB -0.601 18.414 19.000 0.025 0.000 0.818 36 A HN 0.534 nan 8.150 nan 0.000 0.443 37 D N -0.249 120.090 120.400 -0.101 0.000 2.097 37 D HA -0.108 4.532 4.640 0.000 0.000 0.195 37 D C 2.117 178.347 176.300 -0.117 0.000 0.989 37 D CA 1.530 55.481 54.000 -0.083 0.000 0.827 37 D CB -0.480 40.282 40.800 -0.064 0.000 0.966 37 D HN 0.217 nan 8.370 nan 0.000 0.456 38 V N 1.105 120.926 119.914 -0.156 0.000 2.307 38 V HA -0.196 3.924 4.120 0.000 0.000 0.245 38 V C 2.644 178.597 176.094 -0.235 0.000 1.045 38 V CA 1.158 63.357 62.300 -0.168 0.000 1.024 38 V CB -0.438 31.291 31.823 -0.157 0.000 0.651 38 V HN 0.190 nan 8.190 nan 0.000 0.449 39 L N -0.094 120.878 121.223 -0.418 0.000 2.109 39 L HA -0.086 4.254 4.340 0.000 0.000 0.207 39 L C 2.734 179.451 176.870 -0.255 0.000 1.086 39 L CA 1.335 55.826 54.840 -0.582 0.000 0.760 39 L CB -0.839 40.357 42.059 -1.438 0.000 0.910 39 L HN 0.357 nan 8.230 nan 0.000 0.437 40 A N 0.143 122.901 122.820 -0.104 0.000 1.877 40 A HA -0.267 4.054 4.320 0.000 0.000 0.216 40 A C 2.287 179.882 177.584 0.018 0.000 1.186 40 A CA 1.941 54.036 52.037 0.096 0.000 0.620 40 A CB -0.528 18.526 19.000 0.090 0.000 0.822 40 A HN 0.476 nan 8.150 nan 0.000 0.443 41 E N -0.163 120.016 120.200 -0.035 0.000 2.072 41 E HA -0.229 4.121 4.350 0.000 0.000 0.191 41 E C 2.057 178.682 176.600 0.042 0.000 0.985 41 E CA 1.156 57.549 56.400 -0.012 0.000 0.801 41 E CB -0.240 29.446 29.700 -0.024 0.000 0.750 41 E HN 0.658 nan 8.360 nan 0.000 0.452 42 N N 0.647 119.331 118.700 -0.026 0.000 2.058 42 N HA -0.176 4.564 4.740 0.000 0.000 0.191 42 N C 2.104 177.621 175.510 0.013 0.000 1.037 42 N CA 1.506 54.523 53.050 -0.054 0.000 0.848 42 N CB -0.646 37.764 38.487 -0.127 0.000 1.021 42 N HN 0.297 nan 8.380 nan 0.000 0.422 43 C N 1.043 120.383 119.300 0.068 0.000 2.429 43 C HA 0.111 4.571 4.460 0.000 0.000 0.277 43 C C 2.981 178.073 174.990 0.169 0.000 1.262 43 C CA 1.280 60.389 59.018 0.152 0.000 1.733 43 C CB -1.449 26.420 27.740 0.216 0.000 2.010 43 C HN 0.556 nan 8.230 nan 0.000 0.483 44 A N -0.341 122.582 122.820 0.171 0.000 1.933 44 A HA -0.098 4.222 4.320 0.000 0.000 0.218 44 A C 2.355 180.168 177.584 0.382 0.000 1.175 44 A CA 2.238 54.420 52.037 0.242 0.000 0.628 44 A CB -0.859 18.234 19.000 0.155 0.000 0.814 44 A HN 0.622 nan 8.150 nan 0.000 0.444 45 S N -0.198 115.727 115.700 0.375 0.000 2.383 45 S HA -0.011 4.459 4.470 0.000 0.000 0.227 45 S C 2.284 177.076 174.600 0.320 0.000 1.026 45 S CA 1.080 59.481 58.200 0.335 0.000 0.981 45 S CB -0.390 62.973 63.200 0.272 0.000 0.818 45 S HN 0.785 nan 8.310 nan 0.000 0.472 46 A N 1.088 124.056 122.820 0.247 0.000 1.902 46 A HA -0.158 4.162 4.320 0.000 0.000 0.217 46 A C 2.114 179.824 177.584 0.211 0.000 1.181 46 A CA 1.762 53.979 52.037 0.301 0.000 0.623 46 A CB -0.709 18.405 19.000 0.190 0.000 0.818 46 A HN 0.410 nan 8.150 nan 0.000 0.443 47 Q N -0.117 119.788 119.800 0.175 0.000 2.084 47 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 47 Q C 2.203 178.254 176.000 0.084 0.000 0.978 47 Q CA 1.996 57.874 55.803 0.124 0.000 0.844 47 Q CB -0.360 28.477 28.738 0.166 0.000 0.898 47 Q HN 0.649 nan 8.270 nan 0.000 0.426 48 R N -0.090 120.478 120.500 0.114 0.000 2.105 48 R HA -0.154 4.187 4.340 0.000 0.000 0.239 48 R C 0.461 176.748 176.300 -0.022 0.000 1.135 48 R CA 1.838 57.956 56.100 0.029 0.000 0.967 48 R CB -0.129 30.104 30.300 -0.111 0.000 0.861 48 R HN 0.236 nan 8.270 nan 0.000 0.442 49 D N -1.334 119.068 120.400 0.004 0.000 2.340 49 D HA 0.136 4.776 4.640 0.000 0.000 0.220 49 D C 0.742 176.963 176.300 -0.132 0.000 1.039 49 D CA 1.002 54.950 54.000 -0.087 0.000 0.866 49 D CB 0.699 41.416 40.800 -0.138 0.000 0.913 49 D HN 0.529 nan 8.370 nan 0.000 0.523 50 G N 0.132 108.829 108.800 -0.172 0.000 2.136 50 G HA2 -0.282 3.679 3.960 0.000 0.000 0.242 50 G HA3 -0.282 3.679 3.960 0.000 0.000 0.242 50 G C 0.498 175.107 174.900 -0.485 0.000 0.989 50 G CA 0.196 45.040 45.100 -0.427 0.000 0.682 50 G HN 0.254 nan 8.290 nan 0.000 0.522 51 S N 1.348 116.946 115.700 -0.171 0.000 4.120 51 S HA 0.264 4.734 4.470 0.000 0.000 0.196 51 S C 1.623 176.217 174.600 -0.010 0.000 1.447 51 S CA -0.357 57.861 58.200 0.030 0.000 0.939 51 S CB -0.148 63.261 63.200 0.348 0.000 1.496 51 S HN 0.458 nan 8.310 nan 0.000 0.460 52 H N 1.710 120.817 119.070 0.063 0.000 2.357 52 H HA -0.128 4.428 4.556 0.000 0.000 0.296 52 H C 2.468 177.755 175.328 -0.067 0.000 1.108 52 H CA 1.901 57.950 56.048 0.003 0.000 1.273 52 H CB -0.598 29.129 29.762 -0.058 0.000 1.367 52 H HN 0.664 nan 8.280 nan 0.000 0.498 53 S N 0.392 116.068 115.700 -0.039 0.000 2.419 53 S HA -0.147 4.323 4.470 0.000 0.000 0.233 53 S C 1.329 175.747 174.600 -0.303 0.000 1.016 53 S CA 1.137 59.179 58.200 -0.262 0.000 0.974 53 S CB -0.190 62.811 63.200 -0.332 0.000 0.786 53 S HN 0.535 nan 8.310 nan 0.000 0.492 54 H N 0.574 119.708 119.070 0.107 0.000 2.512 54 H HA 0.451 5.007 4.556 0.000 0.000 0.276 54 H C 1.200 176.595 175.328 0.113 0.000 1.126 54 H CA 0.178 56.269 56.048 0.073 0.000 1.060 54 H CB 0.164 29.948 29.762 0.037 0.000 1.646 54 H HN 0.495 nan 8.280 nan 0.000 0.571 55 G N 0.841 109.776 108.800 0.225 0.000 3.022 55 G HA2 0.160 4.121 3.960 0.000 0.000 0.157 55 G HA3 0.160 4.121 3.960 0.000 0.000 0.157 55 G C 1.425 176.465 174.900 0.233 0.000 1.468 55 G CA -0.211 45.020 45.100 0.218 0.000 1.058 55 G HN 0.268 nan 8.290 nan 0.000 0.581 56 I N -2.032 118.665 120.570 0.211 0.000 2.657 56 I HA -0.030 4.141 4.170 0.000 0.000 0.261 56 I C 2.243 178.472 176.117 0.187 0.000 1.212 56 I CA 1.217 62.622 61.300 0.175 0.000 1.453 56 I CB -0.335 37.745 38.000 0.133 0.000 1.092 56 I HN 0.218 nan 8.210 nan 0.000 0.452 57 F N 2.798 122.788 119.950 0.067 0.000 2.250 57 F HA -0.131 4.397 4.527 0.000 0.000 0.301 57 F C 2.375 178.192 175.800 0.029 0.000 1.077 57 F CA 1.480 59.498 58.000 0.030 0.000 1.348 57 F CB -0.230 38.767 39.000 -0.004 0.000 1.040 57 F HN -0.039 nan 8.300 nan 0.000 0.509 58 R N 0.095 120.604 120.500 0.016 0.000 2.275 58 R HA 0.027 4.367 4.340 0.000 0.000 0.199 58 R C 2.170 178.605 176.300 0.226 0.000 0.989 58 R CA 0.295 56.369 56.100 -0.043 0.000 1.016 58 R CB -0.610 29.626 30.300 -0.106 0.000 0.918 58 R HN 0.334 nan 8.270 nan 0.000 0.473 59 I N 1.552 122.233 120.570 0.185 0.000 2.118 59 I HA -0.191 3.979 4.170 0.000 0.000 0.241 59 I C -0.659 175.503 176.117 0.075 0.000 1.070 59 I CA 1.468 62.857 61.300 0.149 0.000 1.327 59 I CB -2.091 35.888 38.000 -0.036 0.000 1.034 59 I HN -0.022 nan 8.210 nan 0.000 0.405 60 P HA -0.120 nan 4.420 nan 0.000 0.215 60 P C 1.719 179.018 177.300 -0.002 0.000 1.153 60 P CA 1.816 64.886 63.100 -0.051 0.000 0.853 60 P CB -0.236 31.403 31.700 -0.102 0.000 0.788 61 G N -1.989 106.845 108.800 0.057 0.000 2.408 61 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 61 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 61 G C 1.287 176.184 174.900 -0.004 0.000 1.150 61 G CA 0.464 45.604 45.100 0.068 0.000 0.776 61 G HN 0.186 nan 8.290 nan 0.000 0.542 62 Y N 0.760 121.146 120.300 0.144 0.000 2.145 62 Y HA 0.008 4.558 4.550 0.000 0.000 0.286 62 Y C 2.835 178.789 175.900 0.089 0.000 1.145 62 Y CA 0.970 59.153 58.100 0.138 0.000 1.148 62 Y CB -0.323 38.319 38.460 0.303 0.000 0.981 62 Y HN 0.061 nan 8.280 nan 0.000 0.507 63 L N -0.811 120.519 121.223 0.178 0.000 2.056 63 L HA -0.208 4.132 4.340 0.000 0.000 0.207 63 L C 2.482 179.381 176.870 0.048 0.000 1.078 63 L CA 1.702 56.566 54.840 0.040 0.000 0.749 63 L CB -0.960 40.996 42.059 -0.172 0.000 0.901 63 L HN 0.266 nan 8.230 nan 0.000 0.433 64 S N -1.456 114.249 115.700 0.008 0.000 2.428 64 S HA -0.105 4.366 4.470 0.000 0.000 0.230 64 S C 2.051 176.641 174.600 -0.017 0.000 1.014 64 S CA 1.110 59.299 58.200 -0.018 0.000 0.957 64 S CB -0.215 62.946 63.200 -0.066 0.000 0.784 64 S HN 0.286 nan 8.310 nan 0.000 0.499 65 S N 2.061 117.750 115.700 -0.019 0.000 2.371 65 S HA 0.179 4.649 4.470 0.000 0.000 0.224 65 S C 1.777 176.431 174.600 0.090 0.000 1.029 65 S CA 1.041 59.249 58.200 0.013 0.000 0.978 65 S CB -0.501 62.693 63.200 -0.010 0.000 0.833 65 S HN 0.425 nan 8.310 nan 0.000 0.466 66 L N 1.148 122.443 121.223 0.120 0.000 2.027 66 L HA -0.081 4.259 4.340 0.000 0.000 0.206 66 L C 2.778 179.702 176.870 0.091 0.000 1.074 66 L CA 1.191 56.101 54.840 0.115 0.000 0.745 66 L CB -0.633 41.544 42.059 0.195 0.000 0.898 66 L HN 0.317 nan 8.230 nan 0.000 0.433 67 A N -0.109 122.768 122.820 0.095 0.000 1.972 67 A HA -0.205 4.115 4.320 0.000 0.000 0.219 67 A C 2.439 180.066 177.584 0.071 0.000 1.169 67 A CA 1.898 53.983 52.037 0.079 0.000 0.635 67 A CB -0.621 18.423 19.000 0.074 0.000 0.810 67 A HN 0.530 nan 8.150 nan 0.000 0.446 68 S N -1.983 113.769 115.700 0.087 0.000 2.522 68 S HA 0.331 4.801 4.470 0.000 0.000 0.227 68 S C 1.525 176.250 174.600 0.209 0.000 0.986 68 S CA 1.151 59.428 58.200 0.129 0.000 0.929 68 S CB -0.369 62.918 63.200 0.145 0.000 0.769 68 S HN 1.926 nan 8.310 nan 0.000 0.529 69 G N 0.692 109.582 108.800 0.149 0.000 2.179 69 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 69 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 69 G C 0.517 175.478 174.900 0.101 0.000 0.977 69 G CA 0.245 45.413 45.100 0.112 0.000 0.641 69 G HN 0.574 nan 8.290 nan 0.000 0.533 70 W N -0.063 121.182 121.300 -0.091 0.000 2.358 70 W HA 0.230 4.890 4.660 0.000 0.000 0.303 70 W C 0.595 176.835 176.519 -0.465 0.000 1.208 70 W CA 1.756 58.893 57.345 -0.347 0.000 1.274 70 W CB 0.039 29.344 29.460 -0.259 0.000 1.138 70 W HN 0.453 nan 8.180 nan 0.000 0.515 71 V N 2.602 122.200 119.914 -0.526 0.000 2.604 71 V HA 0.228 4.348 4.120 0.000 0.000 0.305 71 V C -0.991 174.737 176.094 -0.611 0.000 1.043 71 V CA -0.663 61.028 62.300 -1.015 0.000 0.888 71 V CB 1.681 32.686 31.823 -1.364 0.000 0.995 71 V HN -0.071 nan 8.190 nan 0.000 0.429 72 D N 4.292 124.332 120.400 -0.600 0.000 2.411 72 D HA 0.357 4.998 4.640 0.000 0.000 0.225 72 D C 1.082 177.222 176.300 -0.267 0.000 1.156 72 D CA 0.489 54.287 54.000 -0.336 0.000 0.874 72 D CB 1.414 42.053 40.800 -0.268 0.000 1.034 72 D HN 0.708 nan 8.370 nan 0.000 0.502 73 G N 3.291 112.022 108.800 -0.115 0.000 2.679 73 G HA2 -0.155 3.806 3.960 0.000 0.000 0.212 73 G HA3 -0.155 3.806 3.960 0.000 0.000 0.212 73 G C 0.993 175.903 174.900 0.016 0.000 1.137 73 G CA 0.221 45.348 45.100 0.044 0.000 0.787 73 G HN 0.442 nan 8.290 nan 0.000 0.534 74 K N 0.210 120.591 120.400 -0.032 0.000 2.478 74 K HA 0.408 4.728 4.320 0.000 0.000 0.205 74 K C 0.674 177.250 176.600 -0.040 0.000 1.033 74 K CA -0.310 55.961 56.287 -0.026 0.000 1.091 74 K CB 1.325 33.812 32.500 -0.022 0.000 0.844 74 K HN 0.197 nan 8.250 nan 0.000 0.507 75 A N 1.239 124.022 122.820 -0.062 0.000 2.498 75 A HA 0.218 4.538 4.320 0.000 0.000 0.239 75 A C 0.213 177.776 177.584 -0.035 0.000 1.068 75 A CA -0.002 51.996 52.037 -0.064 0.000 0.766 75 A CB 0.372 19.314 19.000 -0.097 0.000 1.003 75 A HN 0.047 nan 8.150 nan 0.000 0.497 76 V N 5.357 125.254 119.914 -0.028 0.000 2.334 76 V HA 0.282 4.402 4.120 0.000 0.000 0.281 76 V C -2.144 173.943 176.094 -0.011 0.000 1.016 76 V CA -1.314 60.976 62.300 -0.017 0.000 0.832 76 V CB 1.035 32.849 31.823 -0.015 0.000 0.999 76 V HN 0.826 nan 8.190 nan 0.000 0.439 77 P HA 0.118 nan 4.420 nan 0.000 0.266 77 P C -0.657 176.646 177.300 0.005 0.000 1.195 77 P CA 0.022 63.125 63.100 0.005 0.000 0.768 77 P CB 0.553 32.260 31.700 0.012 0.000 0.838 78 V N 4.410 124.329 119.914 0.008 0.000 2.328 78 V HA 0.142 4.262 4.120 0.000 0.000 0.278 78 V C 0.177 176.280 176.094 0.014 0.000 1.021 78 V CA -0.621 61.684 62.300 0.008 0.000 0.838 78 V CB 1.554 33.381 31.823 0.006 0.000 0.999 78 V HN 0.240 nan 8.190 nan 0.000 0.447 79 V N 5.387 125.311 119.914 0.016 0.000 2.432 79 V HA 0.297 4.417 4.120 0.000 0.000 0.271 79 V C 0.269 176.377 176.094 0.024 0.000 1.046 79 V CA -0.391 61.923 62.300 0.022 0.000 0.945 79 V CB 1.042 32.878 31.823 0.021 0.000 0.992 79 V HN 0.912 nan 8.190 nan 0.000 0.471 80 E N 3.250 123.471 120.200 0.034 0.000 2.114 80 E HA 0.234 4.584 4.350 0.000 0.000 0.266 80 E C -0.908 175.724 176.600 0.053 0.000 0.896 80 E CA -0.566 55.855 56.400 0.035 0.000 0.750 80 E CB 1.502 31.221 29.700 0.032 0.000 1.121 80 E HN 0.545 nan 8.360 nan 0.000 0.413 81 D N 3.828 124.252 120.400 0.041 0.000 2.402 81 D HA 0.026 4.666 4.640 0.000 0.000 0.235 81 D C 0.664 176.990 176.300 0.042 0.000 1.226 81 D CA -0.185 53.844 54.000 0.049 0.000 0.918 81 D CB 1.094 41.913 40.800 0.033 0.000 1.043 81 D HN 0.344 nan 8.370 nan 0.000 0.506 82 V N 1.628 121.581 119.914 0.065 0.000 3.621 82 V HA 0.571 4.692 4.120 0.000 0.000 0.285 82 V C 0.739 176.831 176.094 -0.003 0.000 1.346 82 V CA 0.426 62.732 62.300 0.009 0.000 1.104 82 V CB 0.268 32.063 31.823 -0.046 0.000 0.913 82 V HN 0.449 nan 8.190 nan 0.000 0.432 83 G N -1.635 107.204 108.800 0.065 0.000 2.547 83 G HA2 0.547 4.508 3.960 0.000 0.000 0.291 83 G HA3 0.547 4.508 3.960 0.000 0.000 0.291 83 G C 0.386 175.335 174.900 0.081 0.000 1.471 83 G CA -0.050 45.087 45.100 0.062 0.000 0.798 83 G HN 0.459 nan 8.290 nan 0.000 0.504 84 A N -0.317 122.536 122.820 0.056 0.000 2.032 84 A HA 0.314 4.634 4.320 0.000 0.000 0.221 84 A C 1.925 179.541 177.584 0.053 0.000 1.165 84 A CA 2.923 54.987 52.037 0.045 0.000 0.645 84 A CB -0.186 18.833 19.000 0.031 0.000 0.807 84 A HN 2.034 nan 8.150 nan 0.000 0.453 85 A N -2.623 120.247 122.820 0.084 0.000 2.594 85 A HA 0.618 4.939 4.320 0.000 0.000 0.292 85 A C -0.374 177.270 177.584 0.100 0.000 1.026 85 A CA -0.314 51.760 52.037 0.062 0.000 0.983 85 A CB 0.105 19.128 19.000 0.038 0.000 1.233 85 A HN 0.377 nan 8.150 nan 0.000 0.519 86 F N 0.042 119.979 119.950 -0.022 0.000 2.573 86 F HA 0.579 5.106 4.527 0.000 0.000 0.316 86 F C -1.104 174.684 175.800 -0.019 0.000 1.148 86 F CA -0.656 57.330 58.000 -0.024 0.000 0.940 86 F CB 2.010 40.997 39.000 -0.022 0.000 1.214 86 F HN -0.086 nan 8.300 nan 0.000 0.448 87 V N 5.935 125.942 119.914 0.154 0.000 2.588 87 V HA 0.597 4.717 4.120 0.000 0.000 0.304 87 V C -0.527 175.659 176.094 0.153 0.000 1.042 87 V CA -0.801 61.584 62.300 0.141 0.000 0.877 87 V CB 2.163 34.006 31.823 0.033 0.000 0.996 87 V HN 0.706 nan 8.190 nan 0.000 0.425 88 R N 2.260 122.861 120.500 0.169 0.000 2.778 88 R HA 0.898 5.238 4.340 0.000 0.000 0.277 88 R C -1.640 174.699 176.300 0.066 0.000 0.977 88 R CA -0.773 55.406 56.100 0.132 0.000 0.950 88 R CB 2.502 32.886 30.300 0.140 0.000 1.165 88 R HN 0.501 nan 8.270 nan 0.000 0.474 89 V N 1.450 121.390 119.914 0.044 0.000 2.623 89 V HA 0.123 4.243 4.120 0.000 0.000 0.304 89 V C -0.983 175.125 176.094 0.023 0.000 1.054 89 V CA -0.878 61.440 62.300 0.031 0.000 0.882 89 V CB 1.993 33.833 31.823 0.029 0.000 1.002 89 V HN 0.664 nan 8.190 nan 0.000 0.424 90 D N 3.602 124.013 120.400 0.019 0.000 2.347 90 D HA 0.449 5.090 4.640 0.000 0.000 0.235 90 D C 0.862 177.175 176.300 0.020 0.000 1.149 90 D CA 0.010 54.019 54.000 0.015 0.000 0.850 90 D CB 2.024 42.830 40.800 0.011 0.000 1.061 90 D HN 0.649 nan 8.370 nan 0.000 0.487 91 A N 2.782 125.621 122.820 0.030 0.000 2.209 91 A HA 0.015 4.335 4.320 0.000 0.000 0.212 91 A C 1.405 179.000 177.584 0.019 0.000 1.158 91 A CA 0.098 52.155 52.037 0.035 0.000 0.742 91 A CB -0.654 18.382 19.000 0.060 0.000 0.790 91 A HN 0.813 nan 8.150 nan 0.000 0.472 92 C N -0.647 118.669 119.300 0.025 0.000 3.899 92 C HA -0.187 4.273 4.460 0.000 0.000 0.297 92 C C 0.958 175.918 174.990 -0.050 0.000 1.371 92 C CA 0.839 59.857 59.018 -0.000 0.000 2.088 92 C CB -3.015 24.712 27.740 -0.023 0.000 1.346 92 C HN 0.968 nan 8.230 nan 0.000 0.658 93 N N -1.276 117.425 118.700 0.001 0.000 2.741 93 N HA -0.153 4.587 4.740 0.000 0.000 0.251 93 N C 0.231 175.564 175.510 -0.296 0.000 1.112 93 N CA 1.830 54.785 53.050 -0.158 0.000 0.750 93 N CB -0.893 37.351 38.487 -0.405 0.000 1.119 93 N HN 1.112 nan 8.380 nan 0.000 0.561 94 G N -1.566 107.130 108.800 -0.174 0.000 2.753 94 G HA2 0.609 4.569 3.960 0.000 0.000 0.285 94 G HA3 0.609 4.569 3.960 0.000 0.000 0.285 94 G C -0.356 174.394 174.900 -0.249 0.000 1.344 94 G CA -0.771 44.133 45.100 -0.326 0.000 1.050 94 G HN 0.103 nan 8.290 nan 0.000 0.532 95 F N -0.189 119.749 119.950 -0.020 0.000 2.444 95 F HA 0.417 4.944 4.527 0.001 0.000 0.331 95 F C 1.723 177.547 175.800 0.041 0.000 1.167 95 F CA 0.282 58.305 58.000 0.040 0.000 1.262 95 F CB 1.290 40.277 39.000 -0.022 0.000 1.196 95 F HN 0.461 nan 8.300 nan 0.000 0.583 96 A N 1.197 124.177 122.820 0.266 0.000 1.897 96 A HA -0.152 4.168 4.320 0.000 0.000 0.215 96 A C 1.955 179.599 177.584 0.100 0.000 1.181 96 A CA 1.137 53.277 52.037 0.171 0.000 0.620 96 A CB -0.611 18.536 19.000 0.244 0.000 0.821 96 A HN 0.795 nan 8.150 nan 0.000 0.443 97 Q N -0.120 119.702 119.800 0.037 0.000 2.096 97 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 97 Q C -0.576 175.420 176.000 -0.006 0.000 0.982 97 Q CA 2.384 58.174 55.803 -0.021 0.000 0.850 97 Q CB -1.434 27.238 28.738 -0.111 0.000 0.901 97 Q HN 0.508 nan 8.270 nan 0.000 0.422 98 P HA -0.087 nan 4.420 nan 0.000 0.219 98 P C 0.558 177.868 177.300 0.017 0.000 1.150 98 P CA 1.669 64.769 63.100 -0.000 0.000 0.814 98 P CB -0.044 31.664 31.700 0.013 0.000 0.787 99 A N -0.341 122.502 122.820 0.039 0.000 1.898 99 A HA -0.155 4.165 4.320 0.000 0.000 0.216 99 A C 2.077 179.685 177.584 0.039 0.000 1.181 99 A CA 1.335 53.396 52.037 0.039 0.000 0.620 99 A CB -1.635 17.396 19.000 0.051 0.000 0.819 99 A HN 0.160 nan 8.150 nan 0.000 0.442 100 L N -0.007 121.245 121.223 0.049 0.000 2.046 100 L HA -0.061 4.279 4.340 0.000 0.000 0.208 100 L C 2.577 179.475 176.870 0.047 0.000 1.077 100 L CA 2.335 57.212 54.840 0.063 0.000 0.747 100 L CB -0.922 41.185 42.059 0.080 0.000 0.896 100 L HN 0.325 nan 8.230 nan 0.000 0.432 101 A N -0.389 122.440 122.820 0.015 0.000 1.933 101 A HA -0.084 4.236 4.320 0.000 0.000 0.218 101 A C 2.441 180.026 177.584 0.002 0.000 1.175 101 A CA 1.782 53.815 52.037 -0.007 0.000 0.628 101 A CB -1.160 17.823 19.000 -0.028 0.000 0.814 101 A HN 0.611 nan 8.150 nan 0.000 0.444 102 A N -0.714 122.112 122.820 0.009 0.000 1.969 102 A HA 0.278 4.598 4.320 0.000 0.000 0.218 102 A C 2.195 179.790 177.584 0.019 0.000 1.169 102 A CA 1.792 53.834 52.037 0.010 0.000 0.635 102 A CB -0.529 18.477 19.000 0.010 0.000 0.810 102 A HN 1.075 nan 8.150 nan 0.000 0.445 103 A N -1.163 121.676 122.820 0.031 0.000 2.303 103 A HA 0.245 4.565 4.320 0.000 0.000 0.217 103 A C 1.900 179.520 177.584 0.060 0.000 1.205 103 A CA 0.652 52.713 52.037 0.040 0.000 0.875 103 A CB -0.340 18.683 19.000 0.038 0.000 0.910 103 A HN 0.496 nan 8.150 nan 0.000 0.501 104 R N 1.168 121.710 120.500 0.069 0.000 2.112 104 R HA -0.213 4.127 4.340 0.000 0.000 0.242 104 R C 2.417 178.772 176.300 0.092 0.000 1.137 104 R CA 2.581 58.744 56.100 0.105 0.000 0.944 104 R CB -0.324 29.992 30.300 0.026 0.000 0.857 104 R HN 0.597 nan 8.270 nan 0.000 0.435 105 S N 0.609 116.336 115.700 0.044 0.000 2.359 105 S HA -0.191 4.279 4.470 0.000 0.000 0.224 105 S C 2.013 176.638 174.600 0.043 0.000 1.035 105 S CA 1.296 59.517 58.200 0.036 0.000 1.018 105 S CB -0.614 62.596 63.200 0.016 0.000 0.876 105 S HN 0.387 nan 8.310 nan 0.000 0.448 106 L N 0.964 122.210 121.223 0.039 0.000 2.046 106 L HA 0.142 4.482 4.340 0.000 0.000 0.208 106 L C 2.313 179.204 176.870 0.035 0.000 1.077 106 L CA 1.496 56.355 54.840 0.033 0.000 0.747 106 L CB -0.945 41.131 42.059 0.029 0.000 0.896 106 L HN 0.409 nan 8.230 nan 0.000 0.432 107 L N -0.507 120.744 121.223 0.047 0.000 2.046 107 L HA -0.184 4.156 4.340 0.000 0.000 0.208 107 L C 2.337 179.228 176.870 0.035 0.000 1.077 107 L CA 1.882 56.738 54.840 0.026 0.000 0.747 107 L CB -0.495 41.586 42.059 0.037 0.000 0.896 107 L HN 0.300 nan 8.230 nan 0.000 0.432 108 I N -0.587 120.043 120.570 0.101 0.000 2.252 108 I HA -0.258 3.913 4.170 0.000 0.000 0.245 108 I C 2.021 178.165 176.117 0.047 0.000 1.102 108 I CA 1.167 62.529 61.300 0.102 0.000 1.385 108 I CB -0.546 37.536 38.000 0.137 0.000 1.064 108 I HN 0.288 nan 8.210 nan 0.000 0.414 109 D N 1.225 121.647 120.400 0.037 0.000 2.104 109 D HA -0.174 4.466 4.640 0.000 0.000 0.194 109 D C 2.174 178.483 176.300 0.015 0.000 0.994 109 D CA 1.331 55.345 54.000 0.023 0.000 0.830 109 D CB -0.156 40.657 40.800 0.021 0.000 0.959 109 D HN 0.325 nan 8.370 nan 0.000 0.452 110 K N 0.632 121.038 120.400 0.011 0.000 2.057 110 K HA -0.026 4.294 4.320 0.000 0.000 0.206 110 K C 2.182 178.776 176.600 -0.011 0.000 1.050 110 K CA 1.022 57.310 56.287 0.002 0.000 0.935 110 K CB -0.067 32.434 32.500 0.001 0.000 0.715 110 K HN 0.009 nan 8.250 nan 0.000 0.439 111 A N 1.774 124.579 122.820 -0.024 0.000 1.902 111 A HA -0.186 4.135 4.320 0.000 0.000 0.217 111 A C 2.074 179.644 177.584 -0.024 0.000 1.181 111 A CA 1.386 53.398 52.037 -0.043 0.000 0.623 111 A CB -0.383 18.577 19.000 -0.067 0.000 0.818 111 A HN 0.211 nan 8.150 nan 0.000 0.443 112 R N -0.978 119.519 120.500 -0.005 0.000 2.090 112 R HA -0.052 4.288 4.340 0.000 0.000 0.228 112 R C 2.622 178.924 176.300 0.003 0.000 1.110 112 R CA 1.338 57.439 56.100 0.002 0.000 0.973 112 R CB -0.348 29.960 30.300 0.012 0.000 0.869 112 R HN 0.555 nan 8.270 nan 0.000 0.440 113 S N 0.355 116.057 115.700 0.004 0.000 2.345 113 S HA -0.033 4.437 4.470 0.000 0.000 0.219 113 S C 1.958 176.561 174.600 0.003 0.000 1.031 113 S CA 1.097 59.300 58.200 0.006 0.000 0.984 113 S CB -0.001 63.204 63.200 0.008 0.000 0.874 113 S HN 0.403 nan 8.310 nan 0.000 0.451 114 A N -0.609 122.211 122.820 0.001 0.000 2.072 114 A HA 0.493 4.813 4.320 0.000 0.000 0.216 114 A C 1.804 179.384 177.584 -0.006 0.000 1.156 114 A CA 1.306 53.343 52.037 0.000 0.000 0.701 114 A CB -0.777 18.225 19.000 0.004 0.000 0.816 114 A HN 1.287 nan 8.150 nan 0.000 0.458 115 G N -2.452 106.339 108.800 -0.014 0.000 2.339 115 G HA2 -0.037 3.923 3.960 0.000 0.000 0.209 115 G HA3 -0.037 3.923 3.960 0.000 0.000 0.209 115 G C 0.261 175.136 174.900 -0.041 0.000 1.015 115 G CA 0.425 45.512 45.100 -0.022 0.000 0.635 115 G HN 1.671 nan 8.290 nan 0.000 0.499 116 V N 0.019 119.906 119.914 -0.045 0.000 3.147 116 V HA 0.924 5.044 4.120 0.000 0.000 0.299 116 V C -1.154 174.894 176.094 -0.076 0.000 1.302 116 V CA 0.474 62.732 62.300 -0.071 0.000 1.015 116 V CB 1.897 33.682 31.823 -0.064 0.000 1.086 116 V HN 2.151 nan 8.190 nan 0.000 0.437 117 A N 5.370 128.117 122.820 -0.122 0.000 2.594 117 A HA 0.890 5.210 4.320 0.000 0.000 0.295 117 A C -1.605 175.838 177.584 -0.235 0.000 1.071 117 A CA -0.525 51.427 52.037 -0.141 0.000 0.685 117 A CB 1.703 20.637 19.000 -0.109 0.000 1.285 117 A HN 0.908 nan 8.150 nan 0.000 0.405 118 I N 1.133 121.497 120.570 -0.344 0.000 2.530 118 I HA 0.485 4.655 4.170 0.000 0.000 0.297 118 I C -1.231 174.585 176.117 -0.500 0.000 1.011 118 I CA -0.937 60.062 61.300 -0.501 0.000 1.107 118 I CB 1.971 39.482 38.000 -0.815 0.000 1.285 118 I HN 0.593 nan 8.210 nan 0.000 0.436 119 L N 6.542 127.548 121.223 -0.362 0.000 2.343 119 L HA 0.701 5.041 4.340 0.000 0.000 0.278 119 L C -0.615 176.140 176.870 -0.191 0.000 0.996 119 L CA -0.220 54.484 54.840 -0.225 0.000 0.831 119 L CB 1.373 43.356 42.059 -0.126 0.000 1.232 119 L HN 0.598 nan 8.230 nan 0.000 0.413 120 A N 7.033 129.777 122.820 -0.126 0.000 2.316 120 A HA 0.673 4.993 4.320 0.000 0.000 0.324 120 A C -0.530 177.054 177.584 0.001 0.000 1.375 120 A CA -0.400 51.612 52.037 -0.042 0.000 0.882 120 A CB -0.122 18.920 19.000 0.070 0.000 1.152 120 A HN 0.687 nan 8.150 nan 0.000 0.512 121 I N 3.266 123.830 120.570 -0.011 0.000 2.365 121 I HA 0.444 4.614 4.170 0.000 0.000 0.291 121 I C 0.653 176.757 176.117 -0.021 0.000 1.004 121 I CA -0.398 60.904 61.300 0.003 0.000 1.311 121 I CB 1.185 39.200 38.000 0.024 0.000 1.401 121 I HN 0.829 nan 8.210 nan 0.000 0.491 122 R N 3.678 124.163 120.500 -0.026 0.000 2.854 122 R HA 0.715 5.055 4.340 0.000 0.000 0.271 122 R C 0.351 176.620 176.300 -0.051 0.000 0.994 122 R CA -0.504 55.551 56.100 -0.075 0.000 0.945 122 R CB 1.585 31.832 30.300 -0.088 0.000 1.194 122 R HN 0.755 nan 8.270 nan 0.000 0.476 123 G N 0.884 109.610 108.800 -0.124 0.000 2.221 123 G HA2 -0.314 3.646 3.960 0.000 0.000 0.265 123 G HA3 -0.314 3.646 3.960 0.000 0.000 0.265 123 G C -0.248 174.764 174.900 0.187 0.000 1.041 123 G CA 0.566 45.689 45.100 0.038 0.000 0.807 123 G HN 0.958 nan 8.290 nan 0.000 0.502 124 S N -0.542 115.193 115.700 0.059 0.000 2.638 124 S HA 0.757 5.227 4.470 0.000 0.000 0.298 124 S C -0.368 174.267 174.600 0.058 0.000 1.111 124 S CA -1.000 57.271 58.200 0.117 0.000 1.027 124 S CB 1.698 64.959 63.200 0.102 0.000 1.064 124 S HN 0.364 nan 8.310 nan 0.000 0.525 125 H N 1.517 120.624 119.070 0.061 0.000 2.551 125 H HA 0.324 4.880 4.556 0.000 0.000 0.321 125 H C -0.835 174.682 175.328 0.316 0.000 1.028 125 H CA -0.376 55.740 56.048 0.114 0.000 1.215 125 H CB 0.950 30.636 29.762 -0.126 0.000 1.414 125 H HN 0.664 nan 8.280 nan 0.000 0.480 126 H N 4.013 123.276 119.070 0.321 0.000 2.587 126 H HA 0.082 4.638 4.556 0.000 0.000 0.325 126 H C -1.209 174.355 175.328 0.393 0.000 1.012 126 H CA -0.602 55.629 56.048 0.304 0.000 1.213 126 H CB 0.596 30.455 29.762 0.162 0.000 1.431 126 H HN 0.514 nan 8.280 nan 0.000 0.492 127 F N 4.143 124.188 119.950 0.158 0.000 2.841 127 F HA 0.545 5.072 4.527 0.000 0.000 0.358 127 F C -0.652 175.184 175.800 0.061 0.000 1.261 127 F CA -0.251 57.800 58.000 0.086 0.000 1.233 127 F CB -0.125 38.739 39.000 -0.227 0.000 1.008 127 F HN 0.607 nan 8.300 nan 0.000 0.507 128 A N 0.029 122.866 122.820 0.028 0.000 2.533 128 A HA 0.878 5.198 4.320 0.000 0.000 0.293 128 A C -0.807 176.428 177.584 -0.581 0.000 1.228 128 A CA -0.360 51.550 52.037 -0.212 0.000 0.689 128 A CB 0.226 19.133 19.000 -0.154 0.000 1.303 128 A HN 0.353 nan 8.150 nan 0.000 0.444 129 A N -0.951 121.567 122.820 -0.503 0.000 2.346 129 A HA 0.493 4.813 4.320 0.000 0.000 0.252 129 A C 0.683 178.110 177.584 -0.262 0.000 1.089 129 A CA 0.193 51.979 52.037 -0.419 0.000 0.797 129 A CB 0.083 18.864 19.000 -0.366 0.000 1.047 129 A HN 1.619 nan 8.150 nan 0.000 0.494 130 L N 0.914 122.042 121.223 -0.157 0.000 2.408 130 L HA 0.100 4.440 4.340 0.000 0.000 0.215 130 L C 2.093 178.934 176.870 -0.049 0.000 1.081 130 L CA 1.011 55.810 54.840 -0.068 0.000 0.840 130 L CB -0.622 41.411 42.059 -0.043 0.000 1.002 130 L HN 0.957 nan 8.230 nan 0.000 0.468 131 W N -0.006 121.310 121.300 0.027 0.000 2.350 131 W HA -0.086 4.574 4.660 0.000 0.000 0.289 131 W C -0.932 175.597 176.519 0.017 0.000 1.215 131 W CA 0.726 58.075 57.345 0.007 0.000 1.236 131 W CB -2.409 27.043 29.460 -0.014 0.000 1.130 131 W HN 0.277 nan 8.180 nan 0.000 0.541 132 P HA -0.105 nan 4.420 nan 0.000 0.222 132 P C 0.992 178.234 177.300 -0.097 0.000 1.147 132 P CA 1.971 64.831 63.100 -0.400 0.000 0.790 132 P CB -0.155 31.104 31.700 -0.734 0.000 0.780 133 D N -1.297 119.080 120.400 -0.038 0.000 2.234 133 D HA -0.072 4.569 4.640 0.000 0.000 0.205 133 D C 1.809 178.227 176.300 0.196 0.000 0.962 133 D CA 1.029 55.073 54.000 0.074 0.000 0.855 133 D CB -0.200 40.666 40.800 0.110 0.000 0.951 133 D HN 0.176 nan 8.370 nan 0.000 0.500 134 V N -1.681 118.338 119.914 0.174 0.000 3.263 134 V HA 0.108 4.229 4.120 0.000 0.000 0.248 134 V C 2.095 178.304 176.094 0.192 0.000 1.145 134 V CA 0.458 62.897 62.300 0.232 0.000 1.107 134 V CB -0.113 31.743 31.823 0.055 0.000 0.797 134 V HN -0.058 nan 8.190 nan 0.000 0.467 135 E N 1.849 122.144 120.200 0.158 0.000 2.070 135 E HA -0.220 4.130 4.350 0.000 0.000 0.197 135 E C -0.138 176.494 176.600 0.053 0.000 1.004 135 E CA 2.446 58.931 56.400 0.142 0.000 0.805 135 E CB -1.058 28.796 29.700 0.257 0.000 0.744 135 E HN 0.524 nan 8.360 nan 0.000 0.451 136 P HA -0.151 nan 4.420 nan 0.000 0.216 136 P C 0.769 177.927 177.300 -0.237 0.000 1.150 136 P CA 1.331 64.311 63.100 -0.200 0.000 0.843 136 P CB -0.145 31.332 31.700 -0.372 0.000 0.787 137 F N -0.126 119.806 119.950 -0.031 0.000 2.146 137 F HA -0.081 4.446 4.527 0.000 0.000 0.298 137 F C 2.478 178.239 175.800 -0.065 0.000 1.096 137 F CA 1.305 59.271 58.000 -0.056 0.000 1.275 137 F CB -1.530 37.419 39.000 -0.084 0.000 1.008 137 F HN -0.120 nan 8.300 nan 0.000 0.480 138 A N -0.053 122.827 122.820 0.101 0.000 1.969 138 A HA -0.164 4.157 4.320 0.000 0.000 0.218 138 A C 2.052 179.654 177.584 0.029 0.000 1.169 138 A CA 1.492 53.545 52.037 0.027 0.000 0.635 138 A CB -0.728 18.267 19.000 -0.009 0.000 0.810 138 A HN 0.441 nan 8.150 nan 0.000 0.445 139 E N -0.268 119.944 120.200 0.020 0.000 2.265 139 E HA -0.178 4.173 4.350 0.000 0.000 0.196 139 E C 1.383 177.984 176.600 0.001 0.000 0.996 139 E CA 1.019 57.423 56.400 0.006 0.000 0.832 139 E CB -0.111 29.586 29.700 -0.004 0.000 0.756 139 E HN 0.737 nan 8.360 nan 0.000 0.491 140 Q N -0.678 119.125 119.800 0.005 0.000 2.246 140 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 140 Q C 0.680 176.695 176.000 0.025 0.000 0.883 140 Q CA 0.287 56.096 55.803 0.009 0.000 0.952 140 Q CB 1.170 29.911 28.738 0.005 0.000 1.078 140 Q HN 0.356 nan 8.270 nan 0.000 0.493 141 G N 0.772 109.590 108.800 0.030 0.000 2.141 141 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 141 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 141 G C -0.065 174.840 174.900 0.009 0.000 0.982 141 G CA -0.099 45.023 45.100 0.037 0.000 0.662 141 G HN 0.251 nan 8.290 nan 0.000 0.527 142 L N -0.162 121.062 121.223 0.002 0.000 2.334 142 L HA 0.776 5.117 4.340 0.000 0.000 0.270 142 L C 0.541 177.331 176.870 -0.134 0.000 1.018 142 L CA -1.459 53.348 54.840 -0.054 0.000 0.811 142 L CB 1.952 44.022 42.059 0.018 0.000 1.271 142 L HN -0.087 nan 8.230 nan 0.000 0.443 143 V N 1.125 120.892 119.914 -0.244 0.000 2.472 143 V HA 0.748 4.868 4.120 0.000 0.000 0.290 143 V C 0.046 175.959 176.094 -0.300 0.000 1.037 143 V CA -0.360 61.736 62.300 -0.340 0.000 0.908 143 V CB 1.431 33.021 31.823 -0.388 0.000 0.985 143 V HN 0.857 nan 8.190 nan 0.000 0.454 144 A N 4.959 127.559 122.820 -0.366 0.000 2.449 144 A HA 0.904 5.224 4.320 0.000 0.000 0.302 144 A C -1.530 175.912 177.584 -0.237 0.000 1.048 144 A CA -0.525 51.326 52.037 -0.309 0.000 0.708 144 A CB 1.670 20.510 19.000 -0.266 0.000 1.274 144 A HN 0.772 nan 8.150 nan 0.000 0.410 145 L N 1.337 122.482 121.223 -0.129 0.000 2.386 145 L HA 0.871 5.211 4.340 0.000 0.000 0.271 145 L C -0.291 176.548 176.870 -0.052 0.000 0.993 145 L CA 0.140 54.977 54.840 -0.005 0.000 0.819 145 L CB 2.101 44.206 42.059 0.077 0.000 1.294 145 L HN 0.766 nan 8.230 nan 0.000 0.414 146 S N 4.000 119.688 115.700 -0.019 0.000 2.564 146 S HA 0.930 5.400 4.470 0.000 0.000 0.274 146 S C -1.301 173.292 174.600 -0.011 0.000 1.124 146 S CA -0.543 57.639 58.200 -0.030 0.000 0.869 146 S CB 1.269 64.456 63.200 -0.023 0.000 1.105 146 S HN 0.566 nan 8.310 nan 0.000 0.472 147 M N 2.675 122.258 119.600 -0.029 0.000 2.433 147 M HA 0.662 5.143 4.480 0.000 0.000 0.290 147 M C -1.180 175.085 176.300 -0.059 0.000 1.173 147 M CA -0.558 54.726 55.300 -0.026 0.000 0.905 147 M CB 1.961 34.555 32.600 -0.009 0.000 1.692 147 M HN 0.356 nan 8.290 nan 0.000 0.462 148 V N 3.381 123.249 119.914 -0.077 0.000 2.851 148 V HA 0.754 4.874 4.120 0.000 0.000 0.307 148 V C -1.772 174.298 176.094 -0.040 0.000 1.129 148 V CA -0.515 61.723 62.300 -0.104 0.000 0.932 148 V CB 2.266 33.916 31.823 -0.289 0.000 1.024 148 V HN 1.023 nan 8.190 nan 0.000 0.426 149 N N 4.094 122.795 118.700 0.002 0.000 2.459 149 N HA 0.651 5.392 4.740 0.000 0.000 0.288 149 N C -0.200 175.376 175.510 0.109 0.000 1.186 149 N CA 0.063 53.151 53.050 0.064 0.000 0.917 149 N CB 2.013 40.550 38.487 0.083 0.000 1.219 149 N HN 0.784 nan 8.380 nan 0.000 0.525 150 S N -0.588 115.214 115.700 0.170 0.000 3.986 150 S HA 0.560 5.031 4.470 0.000 0.000 0.228 150 S C 0.503 175.311 174.600 0.346 0.000 1.044 150 S CA -0.662 57.686 58.200 0.246 0.000 1.556 150 S CB 0.124 63.458 63.200 0.223 0.000 1.056 150 S HN 0.756 nan 8.310 nan 0.000 0.715 151 M N 1.350 121.144 119.600 0.323 0.000 2.444 151 M HA 0.516 4.996 4.480 0.000 0.000 0.319 151 M C -0.675 175.655 176.300 0.050 0.000 1.183 151 M CA -0.098 55.322 55.300 0.201 0.000 1.032 151 M CB -0.117 32.575 32.600 0.153 0.000 1.569 151 M HN 0.498 nan 8.290 nan 0.000 0.468 152 T N 2.339 116.869 114.554 -0.040 0.000 2.908 152 T HA 0.272 4.622 4.350 0.000 0.000 0.301 152 T C 0.795 175.513 174.700 0.030 0.000 1.019 152 T CA 0.401 62.521 62.100 0.033 0.000 1.152 152 T CB -0.462 68.411 68.868 0.010 0.000 0.966 152 T HN 0.897 nan 8.240 nan 0.000 0.540 153 C N 1.287 120.635 119.300 0.080 0.000 4.202 153 C HA 0.426 4.886 4.460 0.000 0.000 0.333 153 C C -0.225 174.841 174.990 0.127 0.000 2.116 153 C CA -0.645 58.435 59.018 0.104 0.000 1.592 153 C CB -0.787 27.024 27.740 0.118 0.000 2.912 153 C HN 0.523 nan 8.230 nan 0.000 0.558 154 V N 2.305 122.297 119.914 0.129 0.000 2.495 154 V HA 0.567 4.687 4.120 0.000 0.000 0.298 154 V C -0.116 175.986 176.094 0.013 0.000 1.031 154 V CA -0.255 62.121 62.300 0.127 0.000 0.871 154 V CB 1.864 33.827 31.823 0.235 0.000 0.988 154 V HN 0.221 nan 8.190 nan 0.000 0.432 155 V N 7.712 127.621 119.914 -0.008 0.000 2.408 155 V HA 0.237 4.358 4.120 0.000 0.000 0.267 155 V C -2.084 173.936 176.094 -0.122 0.000 1.047 155 V CA -1.547 60.694 62.300 -0.098 0.000 0.937 155 V CB 1.076 32.865 31.823 -0.056 0.000 0.999 155 V HN 0.754 nan 8.190 nan 0.000 0.472 156 P HA 0.031 nan 4.420 nan 0.000 0.268 156 P C -0.227 177.046 177.300 -0.044 0.000 1.208 156 P CA -0.145 62.799 63.100 -0.259 0.000 0.777 156 P CB 0.246 31.600 31.700 -0.578 0.000 0.875 157 H N 1.719 120.790 119.070 0.002 0.000 3.070 157 H HA 0.235 4.791 4.556 0.000 0.000 0.313 157 H C 1.607 176.925 175.328 -0.016 0.000 0.997 157 H CA 2.087 58.143 56.048 0.014 0.000 1.438 157 H CB -0.619 29.182 29.762 0.065 0.000 1.455 157 H HN 0.724 nan 8.280 nan 0.000 0.575 158 G N 2.319 110.798 108.800 -0.535 0.000 2.176 158 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 158 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 158 G C 0.442 175.218 174.900 -0.206 0.000 0.979 158 G CA 0.312 45.183 45.100 -0.382 0.000 0.641 158 G HN 0.981 nan 8.290 nan 0.000 0.530 159 A N -0.210 122.504 122.820 -0.177 0.000 2.242 159 A HA 0.853 5.174 4.320 0.000 0.000 0.304 159 A C 1.301 178.807 177.584 -0.130 0.000 1.100 159 A CA 0.551 52.495 52.037 -0.155 0.000 0.860 159 A CB 0.542 19.426 19.000 -0.193 0.000 1.168 159 A HN 0.985 nan 8.150 nan 0.000 0.503 160 R N -1.294 119.136 120.500 -0.118 0.000 2.279 160 R HA 0.239 4.579 4.340 0.000 0.000 0.195 160 R C -0.259 175.989 176.300 -0.087 0.000 0.905 160 R CA -0.012 56.034 56.100 -0.091 0.000 1.044 160 R CB 0.195 30.447 30.300 -0.079 0.000 1.056 160 R HN 0.548 nan 8.270 nan 0.000 0.535 161 Q N 1.566 121.299 119.800 -0.111 0.000 2.399 161 Q HA 0.486 4.826 4.340 0.000 0.000 0.276 161 Q C -2.585 173.335 176.000 -0.133 0.000 1.098 161 Q CA -2.607 53.132 55.803 -0.105 0.000 0.827 161 Q CB 2.304 30.977 28.738 -0.109 0.000 1.386 161 Q HN 0.032 nan 8.270 nan 0.000 0.443 162 P HA 0.152 nan 4.420 nan 0.000 0.274 162 P C -0.238 176.974 177.300 -0.145 0.000 1.231 162 P CA -0.134 62.907 63.100 -0.099 0.000 0.790 162 P CB 1.372 33.056 31.700 -0.026 0.000 0.951 163 L N 0.917 122.041 121.223 -0.165 0.000 1.998 163 L HA 0.339 4.679 4.340 0.000 0.000 0.194 163 L C 0.084 177.056 176.870 0.171 0.000 1.198 163 L CA 0.468 55.222 54.840 -0.144 0.000 1.134 163 L CB -0.067 41.733 42.059 -0.431 0.000 2.366 163 L HN 0.014 nan 8.230 nan 0.000 0.504 164 F N 1.001 121.010 119.950 0.099 0.000 2.403 164 F HA 0.584 5.111 4.527 0.000 0.000 0.320 164 F C 1.479 177.350 175.800 0.117 0.000 1.176 164 F CA -0.619 57.458 58.000 0.128 0.000 1.206 164 F CB -0.390 38.668 39.000 0.098 0.000 1.235 164 F HN 0.106 nan 8.300 nan 0.000 0.565 165 G N -0.514 108.482 108.800 0.328 0.000 2.532 165 G HA2 0.267 4.227 3.960 0.000 0.000 0.291 165 G HA3 0.267 4.227 3.960 0.000 0.000 0.291 165 G C 0.755 175.780 174.900 0.209 0.000 1.349 165 G CA -0.035 45.194 45.100 0.215 0.000 1.038 165 G HN 0.663 nan 8.290 nan 0.000 0.518 166 T N -0.072 114.589 114.554 0.179 0.000 2.962 166 T HA -0.103 4.247 4.350 0.000 0.000 0.270 166 T C 0.866 175.665 174.700 0.164 0.000 1.088 166 T CA 0.895 63.113 62.100 0.196 0.000 1.127 166 T CB -0.753 68.253 68.868 0.230 0.000 0.883 166 T HN 0.550 nan 8.240 nan 0.000 0.493 167 N N 1.979 120.759 118.700 0.133 0.000 2.684 167 N HA -0.105 4.635 4.740 0.000 0.000 0.284 167 N C -2.764 172.792 175.510 0.076 0.000 1.067 167 N CA 0.632 53.733 53.050 0.086 0.000 0.791 167 N CB -0.490 38.032 38.487 0.059 0.000 0.934 167 N HN 0.449 nan 8.380 nan 0.000 0.566 168 P HA 0.300 nan 4.420 nan 0.000 0.276 168 P C 0.073 177.408 177.300 0.057 0.000 1.244 168 P CA -0.235 62.902 63.100 0.062 0.000 0.801 168 P CB 1.165 32.898 31.700 0.055 0.000 1.006 169 I N 0.775 121.406 120.570 0.102 0.000 2.498 169 I HA 0.572 4.742 4.170 0.000 0.000 0.290 169 I C -0.080 176.152 176.117 0.190 0.000 1.032 169 I CA -0.850 60.529 61.300 0.133 0.000 1.073 169 I CB 2.051 40.157 38.000 0.177 0.000 1.251 169 I HN 0.346 nan 8.210 nan 0.000 0.426 170 A N 5.887 128.771 122.820 0.106 0.000 2.401 170 A HA 0.871 5.191 4.320 0.000 0.000 0.310 170 A C -1.589 175.934 177.584 -0.101 0.000 1.075 170 A CA -0.425 51.633 52.037 0.034 0.000 0.746 170 A CB 1.624 20.657 19.000 0.055 0.000 1.277 170 A HN 0.584 nan 8.150 nan 0.000 0.425 171 F N 0.843 120.409 119.950 -0.640 0.000 2.581 171 F HA 0.692 5.220 4.527 0.000 0.000 0.311 171 F C 0.030 175.568 175.800 -0.437 0.000 1.113 171 F CA -0.140 57.466 58.000 -0.656 0.000 0.935 171 F CB 2.125 40.423 39.000 -1.170 0.000 1.232 171 F HN 0.857 nan 8.300 nan 0.000 0.445 172 G N 3.089 111.293 108.800 -0.992 0.000 2.687 172 G HA2 0.786 4.746 3.960 0.000 0.000 0.301 172 G HA3 0.786 4.746 3.960 0.000 0.000 0.301 172 G C -2.173 172.248 174.900 -0.799 0.000 1.416 172 G CA -0.543 44.174 45.100 -0.638 0.000 1.005 172 G HN 1.088 nan 8.290 nan 0.000 0.509 173 A N 3.495 126.065 122.820 -0.418 0.000 2.486 173 A HA 0.960 5.281 4.320 0.000 0.000 0.300 173 A C -2.974 174.669 177.584 0.099 0.000 1.048 173 A CA -1.450 50.500 52.037 -0.145 0.000 0.696 173 A CB 2.581 21.648 19.000 0.113 0.000 1.278 173 A HN 0.533 nan 8.150 nan 0.000 0.405 174 P HA 0.512 nan 4.420 nan 0.000 0.276 174 P C -1.142 176.276 177.300 0.197 0.000 1.244 174 P CA -0.232 62.971 63.100 0.173 0.000 0.801 174 P CB 0.913 32.706 31.700 0.155 0.000 1.006 175 R N 0.184 120.738 120.500 0.089 0.000 2.621 175 R HA 0.688 5.028 4.340 0.000 0.000 0.284 175 R C 0.604 176.911 176.300 0.011 0.000 0.998 175 R CA -0.947 55.171 56.100 0.031 0.000 0.895 175 R CB 0.997 31.308 30.300 0.019 0.000 1.195 175 R HN 0.262 nan 8.270 nan 0.000 0.450 176 A N 2.336 125.152 122.820 -0.006 0.000 1.978 176 A HA -0.048 4.272 4.320 0.000 0.000 0.220 176 A C 1.502 179.075 177.584 -0.018 0.000 1.170 176 A CA 1.652 53.681 52.037 -0.013 0.000 0.636 176 A CB -0.526 18.462 19.000 -0.020 0.000 0.810 176 A HN 0.885 nan 8.150 nan 0.000 0.448 177 G N -1.643 107.147 108.800 -0.016 0.000 3.936 177 G HA2 0.511 4.471 3.960 0.000 0.000 0.296 177 G HA3 0.511 4.471 3.960 0.000 0.000 0.296 177 G C 0.248 175.133 174.900 -0.026 0.000 1.121 177 G CA 0.615 45.704 45.100 -0.018 0.000 0.899 177 G HN 1.072 nan 8.290 nan 0.000 0.542 178 G N -0.750 108.027 108.800 -0.038 0.000 2.428 178 G HA2 0.424 4.384 3.960 0.000 0.000 0.304 178 G HA3 0.424 4.384 3.960 0.000 0.000 0.304 178 G C -1.191 173.646 174.900 -0.106 0.000 1.303 178 G CA -0.760 44.297 45.100 -0.072 0.000 0.825 178 G HN -0.004 nan 8.290 nan 0.000 0.484 179 E N 0.358 120.429 120.200 -0.214 0.000 2.392 179 E HA 0.289 4.639 4.350 0.000 0.000 0.256 179 E C -2.078 174.455 176.600 -0.111 0.000 1.145 179 E CA -1.101 55.124 56.400 -0.291 0.000 0.929 179 E CB 0.547 29.752 29.700 -0.826 0.000 0.998 179 E HN 0.073 nan 8.360 nan 0.000 0.442 180 P HA 0.008 nan 4.420 nan 0.000 0.265 180 P C -0.306 177.102 177.300 0.180 0.000 1.187 180 P CA 0.472 63.628 63.100 0.093 0.000 0.766 180 P CB 0.306 32.063 31.700 0.096 0.000 0.820 181 I N 2.756 123.410 120.570 0.141 0.000 2.396 181 I HA 0.181 4.351 4.170 0.000 0.000 0.289 181 I C -0.116 176.077 176.117 0.127 0.000 1.056 181 I CA 0.012 61.418 61.300 0.177 0.000 1.365 181 I CB 0.456 38.578 38.000 0.203 0.000 1.407 181 I HN -0.010 nan 8.210 nan 0.000 0.509 182 V N 7.478 127.468 119.914 0.127 0.000 2.808 182 V HA 0.503 4.623 4.120 0.000 0.000 0.308 182 V C -0.644 175.526 176.094 0.126 0.000 1.099 182 V CA -0.686 61.640 62.300 0.044 0.000 0.920 182 V CB 1.793 33.621 31.823 0.008 0.000 1.014 182 V HN 0.554 nan 8.190 nan 0.000 0.425 183 F N 1.068 121.102 119.950 0.139 0.000 2.603 183 F HA 0.961 5.488 4.527 0.000 0.000 0.317 183 F C -0.995 174.883 175.800 0.131 0.000 1.066 183 F CA -1.392 56.664 58.000 0.093 0.000 0.941 183 F CB 2.002 41.053 39.000 0.085 0.000 1.291 183 F HN 0.448 nan 8.300 nan 0.000 0.472 184 D N 3.175 123.836 120.400 0.434 0.000 2.375 184 D HA 0.442 5.082 4.640 0.000 0.000 0.241 184 D C -1.909 174.539 176.300 0.247 0.000 1.361 184 D CA -0.232 53.967 54.000 0.331 0.000 0.995 184 D CB 1.340 42.349 40.800 0.348 0.000 1.312 184 D HN 0.818 nan 8.370 nan 0.000 0.576 185 L N 0.925 122.274 121.223 0.209 0.000 2.365 185 L HA 1.024 5.364 4.340 0.000 0.000 0.273 185 L C -0.105 176.768 176.870 0.004 0.000 1.000 185 L CA -1.225 53.632 54.840 0.028 0.000 0.819 185 L CB 1.629 43.596 42.059 -0.153 0.000 1.284 185 L HN 0.249 nan 8.230 nan 0.000 0.418 186 A N 1.523 124.341 122.820 -0.003 0.000 2.371 186 A HA 0.510 4.831 4.320 0.000 0.000 0.257 186 A C 1.132 178.716 177.584 -0.000 0.000 1.089 186 A CA 0.234 52.298 52.037 0.046 0.000 0.794 186 A CB 0.215 19.272 19.000 0.095 0.000 1.029 186 A HN 1.001 nan 8.150 nan 0.000 0.488 187 T N -0.607 114.019 114.554 0.120 0.000 3.129 187 T HA 0.121 4.471 4.350 0.000 0.000 0.251 187 T C 0.801 175.735 174.700 0.391 0.000 1.117 187 T CA 0.494 62.775 62.100 0.302 0.000 1.034 187 T CB -0.724 68.318 68.868 0.291 0.000 0.968 187 T HN 0.848 nan 8.240 nan 0.000 0.526 188 S N 0.561 116.409 115.700 0.247 0.000 2.632 188 S HA 0.719 5.189 4.470 0.000 0.000 0.271 188 S C 1.759 176.492 174.600 0.221 0.000 1.260 188 S CA -0.442 57.902 58.200 0.240 0.000 1.010 188 S CB 1.332 64.657 63.200 0.208 0.000 0.965 188 S HN 0.294 nan 8.310 nan 0.000 0.534 189 A N 1.812 124.759 122.820 0.212 0.000 1.927 189 A HA 0.034 4.354 4.320 0.000 0.000 0.220 189 A C 0.930 178.582 177.584 0.114 0.000 1.185 189 A CA 1.500 53.645 52.037 0.180 0.000 0.639 189 A CB -0.693 18.391 19.000 0.140 0.000 0.820 189 A HN 0.935 nan 8.150 nan 0.000 0.451 190 I N -2.458 118.174 120.570 0.104 0.000 2.769 190 I HA 0.598 4.768 4.170 0.000 0.000 0.298 190 I C -0.158 176.018 176.117 0.099 0.000 1.128 190 I CA -1.181 60.164 61.300 0.074 0.000 1.031 190 I CB 1.932 39.964 38.000 0.054 0.000 1.235 190 I HN 0.212 nan 8.210 nan 0.000 0.423 191 A N 4.147 127.022 122.820 0.092 0.000 2.477 191 A HA 0.073 4.393 4.320 0.000 0.000 0.246 191 A C 0.793 178.468 177.584 0.150 0.000 1.078 191 A CA 0.375 52.497 52.037 0.141 0.000 0.770 191 A CB -0.015 19.071 19.000 0.143 0.000 1.011 191 A HN 1.008 nan 8.150 nan 0.000 0.494 192 H N 2.382 121.528 119.070 0.127 0.000 2.352 192 H HA -0.127 4.429 4.556 0.000 0.000 0.299 192 H C 2.001 177.388 175.328 0.098 0.000 1.097 192 H CA 2.797 58.923 56.048 0.129 0.000 1.311 192 H CB -0.118 29.750 29.762 0.176 0.000 1.377 192 H HN 0.709 nan 8.280 nan 0.000 0.504 193 G N -0.113 108.767 108.800 0.133 0.000 2.450 193 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 193 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 193 G C 1.320 176.134 174.900 -0.142 0.000 1.130 193 G CA 1.002 46.081 45.100 -0.035 0.000 0.760 193 G HN 0.462 nan 8.290 nan 0.000 0.557 194 D N 0.077 120.418 120.400 -0.098 0.000 2.269 194 D HA -0.032 4.609 4.640 0.000 0.000 0.208 194 D C 2.663 178.887 176.300 -0.127 0.000 0.963 194 D CA 0.333 54.261 54.000 -0.120 0.000 0.864 194 D CB 0.166 40.935 40.800 -0.052 0.000 0.936 194 D HN 0.237 nan 8.370 nan 0.000 0.505 195 V N 1.132 120.969 119.914 -0.129 0.000 2.427 195 V HA -0.222 3.898 4.120 0.000 0.000 0.248 195 V C 2.449 178.462 176.094 -0.135 0.000 1.051 195 V CA 1.411 63.634 62.300 -0.129 0.000 1.048 195 V CB -0.422 31.303 31.823 -0.163 0.000 0.666 195 V HN 0.161 nan 8.190 nan 0.000 0.456 196 Q N -0.642 119.063 119.800 -0.158 0.000 2.079 196 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 196 Q C 2.352 178.303 176.000 -0.082 0.000 0.974 196 Q CA 1.338 57.125 55.803 -0.026 0.000 0.840 196 Q CB -0.157 28.674 28.738 0.156 0.000 0.898 196 Q HN 0.455 nan 8.270 nan 0.000 0.430 197 I N 0.913 121.288 120.570 -0.325 0.000 2.163 197 I HA -0.261 3.909 4.170 0.000 0.000 0.243 197 I C 2.384 178.369 176.117 -0.220 0.000 1.085 197 I CA 1.435 62.445 61.300 -0.484 0.000 1.347 197 I CB -1.416 36.289 38.000 -0.491 0.000 1.044 197 I HN 0.148 nan 8.210 nan 0.000 0.408 198 A N 0.817 123.548 122.820 -0.148 0.000 1.908 198 A HA -0.146 4.174 4.320 0.000 0.000 0.218 198 A C 2.561 180.115 177.584 -0.051 0.000 1.181 198 A CA 2.100 54.085 52.037 -0.087 0.000 0.627 198 A CB -0.788 18.174 19.000 -0.065 0.000 0.818 198 A HN 0.434 nan 8.150 nan 0.000 0.445 199 A N -0.463 122.336 122.820 -0.034 0.000 1.933 199 A HA -0.124 4.197 4.320 0.000 0.000 0.218 199 A C 2.178 179.774 177.584 0.020 0.000 1.175 199 A CA 2.058 54.096 52.037 0.002 0.000 0.628 199 A CB -0.399 18.613 19.000 0.020 0.000 0.814 199 A HN 0.456 nan 8.150 nan 0.000 0.444 200 R N 0.680 121.199 120.500 0.031 0.000 2.075 200 R HA -0.058 4.283 4.340 0.000 0.000 0.232 200 R C 1.386 177.699 176.300 0.022 0.000 1.126 200 R CA 1.899 58.039 56.100 0.067 0.000 0.963 200 R CB -0.485 29.910 30.300 0.158 0.000 0.858 200 R HN 0.642 nan 8.270 nan 0.000 0.435 201 E N -0.565 119.622 120.200 -0.021 0.000 2.463 201 E HA 0.137 4.487 4.350 0.000 0.000 0.191 201 E C 0.319 176.908 176.600 -0.020 0.000 1.083 201 E CA 0.357 56.739 56.400 -0.030 0.000 0.872 201 E CB 0.139 29.801 29.700 -0.064 0.000 0.966 201 E HN 0.541 nan 8.360 nan 0.000 0.491 202 G N 3.038 111.832 108.800 -0.009 0.000 2.341 202 G HA2 -0.352 3.608 3.960 0.000 0.000 0.292 202 G HA3 -0.352 3.608 3.960 0.000 0.000 0.292 202 G C 0.119 175.013 174.900 -0.010 0.000 1.021 202 G CA 1.049 46.147 45.100 -0.004 0.000 0.905 202 G HN 0.391 nan 8.290 nan 0.000 0.508 203 R N -1.452 119.038 120.500 -0.018 0.000 2.919 203 R HA 0.861 5.201 4.340 0.000 0.000 0.260 203 R C -0.030 176.260 176.300 -0.015 0.000 1.067 203 R CA -1.297 54.793 56.100 -0.018 0.000 1.003 203 R CB 1.332 31.617 30.300 -0.025 0.000 1.192 203 R HN 0.111 nan 8.270 nan 0.000 0.488 204 L N 1.078 122.294 121.223 -0.012 0.000 2.416 204 L HA 0.452 4.793 4.340 0.000 0.000 0.262 204 L C 0.001 176.865 176.870 -0.010 0.000 1.093 204 L CA -1.023 53.812 54.840 -0.007 0.000 0.801 204 L CB 0.802 42.859 42.059 -0.003 0.000 1.191 204 L HN 0.395 nan 8.230 nan 0.000 0.459 205 L N 1.469 122.689 121.223 -0.005 0.000 2.332 205 L HA 0.523 4.863 4.340 0.000 0.000 0.269 205 L C -2.106 174.766 176.870 0.003 0.000 1.016 205 L CA -1.915 52.923 54.840 -0.003 0.000 0.809 205 L CB 1.461 43.520 42.059 -0.000 0.000 1.280 205 L HN 0.375 nan 8.230 nan 0.000 0.447 206 P HA 0.109 nan 4.420 nan 0.000 0.272 206 P C -0.874 176.436 177.300 0.016 0.000 1.230 206 P CA -0.330 62.776 63.100 0.010 0.000 0.788 206 P CB 0.791 32.498 31.700 0.012 0.000 0.949 207 A N 0.932 123.762 122.820 0.017 0.000 2.296 207 A HA 0.527 4.847 4.320 0.000 0.000 0.264 207 A C 1.303 178.904 177.584 0.027 0.000 1.097 207 A CA 0.224 52.274 52.037 0.020 0.000 0.811 207 A CB -1.046 17.964 19.000 0.017 0.000 1.072 207 A HN 0.855 nan 8.150 nan 0.000 0.495 208 G N -1.070 107.748 108.800 0.031 0.000 2.143 208 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 208 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 208 G C 0.448 175.378 174.900 0.050 0.000 0.991 208 G CA 0.896 46.019 45.100 0.038 0.000 0.689 208 G HN 0.648 nan 8.290 nan 0.000 0.522 209 M N -0.713 118.917 119.600 0.050 0.000 2.449 209 M HA 0.378 4.858 4.480 0.000 0.000 0.262 209 M C 1.176 177.517 176.300 0.068 0.000 1.152 209 M CA 1.064 56.402 55.300 0.064 0.000 1.104 209 M CB 1.258 33.892 32.600 0.057 0.000 1.416 209 M HN 0.514 nan 8.290 nan 0.000 0.519 210 G N 0.511 109.344 108.800 0.055 0.000 2.645 210 G HA2 0.611 4.571 3.960 0.000 0.000 0.292 210 G HA3 0.611 4.571 3.960 0.000 0.000 0.292 210 G C -1.664 173.262 174.900 0.043 0.000 1.415 210 G CA -0.561 44.573 45.100 0.057 0.000 0.785 210 G HN 0.041 nan 8.290 nan 0.000 0.483 211 V N -1.993 117.946 119.914 0.041 0.000 3.130 211 V HA 0.865 4.985 4.120 0.000 0.000 0.310 211 V C -0.594 175.518 176.094 0.030 0.000 1.158 211 V CA -0.719 61.599 62.300 0.030 0.000 1.029 211 V CB 1.771 33.607 31.823 0.021 0.000 1.057 211 V HN 0.985 nan 8.190 nan 0.000 0.436 212 D N 1.080 121.493 120.400 0.023 0.000 2.511 212 D HA 0.273 4.914 4.640 0.000 0.000 0.276 212 D C 1.298 177.609 176.300 0.019 0.000 1.220 212 D CA -0.256 53.758 54.000 0.023 0.000 1.077 212 D CB 0.413 41.225 40.800 0.019 0.000 1.126 212 D HN 0.756 nan 8.370 nan 0.000 0.583 213 R N -0.760 119.751 120.500 0.019 0.000 2.200 213 R HA -0.112 4.228 4.340 0.000 0.000 0.234 213 R C -0.085 176.218 176.300 0.004 0.000 1.127 213 R CA 1.225 57.333 56.100 0.013 0.000 0.989 213 R CB -0.513 29.797 30.300 0.015 0.000 0.869 213 R HN 0.338 nan 8.270 nan 0.000 0.459 214 D N 0.123 120.525 120.400 0.004 0.000 2.349 214 D HA 0.104 4.744 4.640 0.000 0.000 0.214 214 D C 0.834 177.131 176.300 -0.005 0.000 1.063 214 D CA 0.847 54.846 54.000 -0.002 0.000 0.847 214 D CB 0.825 41.625 40.800 -0.000 0.000 0.933 214 D HN 0.538 nan 8.370 nan 0.000 0.513 215 G N 1.221 110.020 108.800 -0.002 0.000 2.143 215 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 215 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 215 G C 0.227 175.127 174.900 -0.001 0.000 0.991 215 G CA -0.014 45.083 45.100 -0.005 0.000 0.689 215 G HN 0.313 nan 8.290 nan 0.000 0.522 216 L N 0.380 121.605 121.223 0.004 0.000 2.343 216 L HA 0.472 4.812 4.340 0.000 0.000 0.275 216 L C -1.847 175.029 176.870 0.011 0.000 1.056 216 L CA -2.465 52.378 54.840 0.006 0.000 0.804 216 L CB 1.256 43.318 42.059 0.005 0.000 1.203 216 L HN -0.159 nan 8.230 nan 0.000 0.440 217 P HA 0.043 nan 4.420 nan 0.000 0.266 217 P C -0.617 176.693 177.300 0.017 0.000 1.195 217 P CA 0.235 63.346 63.100 0.017 0.000 0.768 217 P CB 0.741 32.451 31.700 0.016 0.000 0.838 218 T N 1.494 116.060 114.554 0.020 0.000 2.853 218 T HA 0.264 4.614 4.350 0.000 0.000 0.311 218 T C -0.255 174.457 174.700 0.019 0.000 1.307 218 T CA -0.386 61.725 62.100 0.019 0.000 1.019 218 T CB 1.173 70.053 68.868 0.020 0.000 1.264 218 T HN 0.302 nan 8.240 nan 0.000 0.497 219 Q N 0.616 120.425 119.800 0.015 0.000 2.189 219 Q HA 0.225 4.566 4.340 0.000 0.000 0.223 219 Q C -0.445 175.561 176.000 0.010 0.000 0.828 219 Q CA -0.031 55.780 55.803 0.013 0.000 0.967 219 Q CB 0.985 29.729 28.738 0.010 0.000 1.139 219 Q HN 0.607 nan 8.270 nan 0.000 0.497 220 E N 2.898 123.106 120.200 0.012 0.000 2.105 220 E HA 0.055 4.405 4.350 0.000 0.000 0.285 220 E C -1.788 174.820 176.600 0.013 0.000 1.055 220 E CA -1.771 54.636 56.400 0.011 0.000 0.843 220 E CB 1.054 30.762 29.700 0.013 0.000 1.067 220 E HN 0.048 nan 8.360 nan 0.000 0.398 221 P HA -0.209 nan 4.420 nan 0.000 0.216 221 P C 1.155 178.464 177.300 0.015 0.000 1.150 221 P CA 0.962 64.064 63.100 0.002 0.000 0.843 221 P CB 0.369 32.061 31.700 -0.014 0.000 0.787 222 R N -0.022 120.490 120.500 0.020 0.000 2.115 222 R HA 0.024 4.365 4.340 0.000 0.000 0.230 222 R C 2.351 178.673 176.300 0.038 0.000 1.111 222 R CA 1.442 57.561 56.100 0.032 0.000 0.976 222 R CB -1.451 28.866 30.300 0.029 0.000 0.870 222 R HN 0.165 nan 8.270 nan 0.000 0.445 223 A N 0.383 123.222 122.820 0.032 0.000 1.969 223 A HA -0.066 4.254 4.320 0.000 0.000 0.218 223 A C 2.233 179.842 177.584 0.043 0.000 1.169 223 A CA 0.930 52.987 52.037 0.033 0.000 0.635 223 A CB -0.291 18.724 19.000 0.026 0.000 0.810 223 A HN 0.213 nan 8.150 nan 0.000 0.445 224 I N -0.576 120.022 120.570 0.046 0.000 2.277 224 I HA -0.170 4.000 4.170 0.000 0.000 0.243 224 I C 2.211 178.382 176.117 0.091 0.000 1.094 224 I CA 0.838 62.176 61.300 0.063 0.000 1.393 224 I CB -0.268 37.768 38.000 0.059 0.000 1.078 224 I HN 0.246 nan 8.210 nan 0.000 0.417 225 L N 0.107 121.382 121.223 0.087 0.000 2.141 225 L HA -0.135 4.206 4.340 0.000 0.000 0.209 225 L C 0.216 177.160 176.870 0.122 0.000 1.094 225 L CA 0.915 55.831 54.840 0.127 0.000 0.763 225 L CB -0.403 41.715 42.059 0.098 0.000 0.908 225 L HN 0.211 nan 8.230 nan 0.000 0.437 226 D N 0.543 120.995 120.400 0.086 0.000 2.564 226 D HA 0.300 4.940 4.640 0.000 0.000 0.226 226 D C 1.108 177.445 176.300 0.061 0.000 1.149 226 D CA 0.640 54.685 54.000 0.075 0.000 0.994 226 D CB 0.784 41.619 40.800 0.059 0.000 1.029 226 D HN 0.293 nan 8.370 nan 0.000 0.517 227 G N 1.065 109.905 108.800 0.066 0.000 2.199 227 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 227 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 227 G C 0.791 175.716 174.900 0.042 0.000 0.982 227 G CA -0.047 45.081 45.100 0.047 0.000 0.632 227 G HN 0.677 nan 8.290 nan 0.000 0.529 228 G N -0.436 108.397 108.800 0.055 0.000 2.509 228 G HA2 0.916 4.876 3.960 0.000 0.000 0.269 228 G HA3 0.916 4.876 3.960 0.000 0.000 0.269 228 G C 0.057 174.994 174.900 0.062 0.000 1.416 228 G CA 0.720 45.850 45.100 0.050 0.000 1.052 228 G HN 1.780 nan 8.290 nan 0.000 0.542 229 A N -1.986 120.872 122.820 0.064 0.000 2.601 229 A HA 0.657 4.977 4.320 0.000 0.000 0.291 229 A C -1.238 176.398 177.584 0.088 0.000 1.075 229 A CA -0.608 51.475 52.037 0.077 0.000 0.671 229 A CB 0.674 19.700 19.000 0.044 0.000 1.277 229 A HN 0.634 nan 8.150 nan 0.000 0.417 230 L N 0.572 121.862 121.223 0.112 0.000 2.352 230 L HA 0.597 4.937 4.340 0.000 0.000 0.269 230 L C -0.571 176.366 176.870 0.110 0.000 1.034 230 L CA -0.728 54.184 54.840 0.120 0.000 0.806 230 L CB 1.457 43.613 42.059 0.162 0.000 1.244 230 L HN 0.630 nan 8.230 nan 0.000 0.447 231 L N 2.752 124.042 121.223 0.111 0.000 2.360 231 L HA 0.490 4.831 4.340 0.000 0.000 0.271 231 L C -2.183 174.775 176.870 0.147 0.000 1.057 231 L CA -1.893 53.013 54.840 0.111 0.000 0.803 231 L CB 1.403 43.519 42.059 0.094 0.000 1.207 231 L HN 0.320 nan 8.230 nan 0.000 0.445 232 P HA 0.061 nan 4.420 nan 0.000 0.275 232 P C -0.664 176.714 177.300 0.130 0.000 1.227 232 P CA -0.368 62.834 63.100 0.169 0.000 0.781 232 P CB 0.549 32.338 31.700 0.148 0.000 0.906 233 F N 1.002 120.982 119.950 0.051 0.000 2.506 233 F HA 0.410 4.937 4.527 0.000 0.000 0.351 233 F C 1.359 177.150 175.800 -0.015 0.000 1.136 233 F CA 0.743 58.755 58.000 0.020 0.000 1.298 233 F CB -0.481 38.527 39.000 0.013 0.000 1.145 233 F HN 0.692 nan 8.300 nan 0.000 0.593 234 G N 1.486 110.214 108.800 -0.119 0.000 2.228 234 G HA2 0.071 4.031 3.960 0.000 0.000 0.270 234 G HA3 0.071 4.031 3.960 0.000 0.000 0.270 234 G C 1.221 175.949 174.900 -0.287 0.000 0.976 234 G CA 0.698 45.634 45.100 -0.273 0.000 0.636 234 G HN 2.655 nan 8.290 nan 0.000 0.542 235 G N -0.455 108.204 108.800 -0.236 0.000 2.516 235 G HA2 -0.018 3.942 3.960 0.000 0.000 0.220 235 G HA3 -0.018 3.942 3.960 0.000 0.000 0.220 235 G C 0.756 175.456 174.900 -0.333 0.000 1.165 235 G CA 1.300 46.290 45.100 -0.183 0.000 1.013 235 G HN 1.812 nan 8.290 nan 0.000 0.590 236 H N 1.423 120.130 119.070 -0.605 0.000 2.422 236 H HA 0.028 4.584 4.556 0.000 0.000 0.298 236 H C 2.186 177.325 175.328 -0.314 0.000 1.098 236 H CA 1.826 57.476 56.048 -0.664 0.000 1.315 236 H CB -0.347 28.945 29.762 -0.783 0.000 1.382 236 H HN 0.600 nan 8.280 nan 0.000 0.523 237 K N 0.563 120.393 120.400 -0.950 0.000 2.057 237 K HA -0.026 4.294 4.320 0.000 0.000 0.206 237 K C 2.646 178.956 176.600 -0.483 0.000 1.050 237 K CA 0.989 56.886 56.287 -0.650 0.000 0.935 237 K CB -0.168 31.934 32.500 -0.664 0.000 0.715 237 K HN 0.426 nan 8.250 nan 0.000 0.439 238 G N 0.466 108.858 108.800 -0.681 0.000 2.422 238 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 238 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 238 G C 1.523 176.327 174.900 -0.160 0.000 1.140 238 G CA 0.835 45.521 45.100 -0.691 0.000 0.775 238 G HN 0.269 nan 8.290 nan 0.000 0.545 239 S N 0.576 116.227 115.700 -0.080 0.000 2.368 239 S HA 0.070 4.541 4.470 0.000 0.000 0.224 239 S C 2.735 177.404 174.600 0.115 0.000 1.029 239 S CA 1.521 59.809 58.200 0.148 0.000 0.988 239 S CB -0.394 62.941 63.200 0.225 0.000 0.838 239 S HN 0.510 nan 8.310 nan 0.000 0.462 240 A N 1.322 124.151 122.820 0.016 0.000 1.902 240 A HA 0.053 4.373 4.320 0.000 0.000 0.217 240 A C 2.164 179.722 177.584 -0.043 0.000 1.181 240 A CA 1.332 53.371 52.037 0.004 0.000 0.623 240 A CB -0.746 18.248 19.000 -0.011 0.000 0.818 240 A HN 0.569 nan 8.150 nan 0.000 0.443 241 L N -0.869 120.327 121.223 -0.044 0.000 2.093 241 L HA -0.131 4.210 4.340 0.000 0.000 0.208 241 L C 2.883 179.722 176.870 -0.052 0.000 1.085 241 L CA 1.379 56.213 54.840 -0.010 0.000 0.755 241 L CB -0.379 41.725 42.059 0.076 0.000 0.904 241 L HN 0.483 nan 8.230 nan 0.000 0.435 242 S N -0.163 115.484 115.700 -0.088 0.000 2.383 242 S HA -0.236 4.234 4.470 0.000 0.000 0.227 242 S C 2.052 176.266 174.600 -0.644 0.000 1.026 242 S CA 1.372 59.429 58.200 -0.239 0.000 0.981 242 S CB -0.145 62.992 63.200 -0.106 0.000 0.818 242 S HN 0.374 nan 8.310 nan 0.000 0.472 243 M N 0.531 119.683 119.600 -0.746 0.000 2.117 243 M HA -0.089 4.392 4.480 0.000 0.000 0.262 243 M C 2.221 178.341 176.300 -0.301 0.000 1.065 243 M CA 1.869 56.737 55.300 -0.719 0.000 1.114 243 M CB -0.281 32.174 32.600 -0.243 0.000 1.361 243 M HN 0.516 nan 8.290 nan 0.000 0.408 244 M N -0.112 119.386 119.600 -0.169 0.000 2.108 244 M HA -0.182 4.298 4.480 0.000 0.000 0.261 244 M C 1.669 177.936 176.300 -0.055 0.000 1.066 244 M CA 1.628 56.887 55.300 -0.069 0.000 1.107 244 M CB -0.160 32.420 32.600 -0.033 0.000 1.356 244 M HN 0.227 nan 8.290 nan 0.000 0.406 245 V N 0.931 120.794 119.914 -0.085 0.000 2.343 245 V HA -0.237 3.883 4.120 0.000 0.000 0.247 245 V C 2.382 178.466 176.094 -0.017 0.000 1.051 245 V CA 1.821 64.095 62.300 -0.044 0.000 1.036 245 V CB -0.855 30.946 31.823 -0.037 0.000 0.654 245 V HN 0.485 nan 8.190 nan 0.000 0.451 246 E N 0.162 120.329 120.200 -0.055 0.000 2.058 246 E HA -0.190 4.161 4.350 0.000 0.000 0.194 246 E C 2.234 178.997 176.600 0.272 0.000 0.997 246 E CA 1.278 57.745 56.400 0.111 0.000 0.801 246 E CB -0.374 29.328 29.700 0.004 0.000 0.746 246 E HN 0.517 nan 8.360 nan 0.000 0.450 247 L N 0.304 121.629 121.223 0.169 0.000 2.083 247 L HA -0.159 4.181 4.340 0.000 0.000 0.209 247 L C 2.542 179.478 176.870 0.110 0.000 1.083 247 L CA 0.822 55.783 54.840 0.203 0.000 0.752 247 L CB -0.315 41.809 42.059 0.109 0.000 0.899 247 L HN 0.096 nan 8.230 nan 0.000 0.433 248 L N -1.023 120.233 121.223 0.055 0.000 2.168 248 L HA 0.005 4.346 4.340 0.000 0.000 0.203 248 L C 2.710 179.578 176.870 -0.002 0.000 1.078 248 L CA 0.817 55.669 54.840 0.021 0.000 0.780 248 L CB -0.531 41.532 42.059 0.006 0.000 0.939 248 L HN 0.148 nan 8.230 nan 0.000 0.451 249 A N -0.517 122.300 122.820 -0.004 0.000 2.067 249 A HA 0.184 4.504 4.320 0.000 0.000 0.217 249 A C 2.125 179.668 177.584 -0.068 0.000 1.156 249 A CA 1.502 53.520 52.037 -0.031 0.000 0.683 249 A CB -0.188 18.797 19.000 -0.025 0.000 0.808 249 A HN 0.398 nan 8.150 nan 0.000 0.455 250 A N -1.603 121.169 122.820 -0.081 0.000 1.971 250 A HA 0.462 4.782 4.320 0.000 0.000 0.200 250 A C 2.244 179.609 177.584 -0.366 0.000 1.658 250 A CA 1.123 53.006 52.037 -0.257 0.000 0.962 250 A CB -1.082 17.719 19.000 -0.332 0.000 1.053 250 A HN 0.616 nan 8.150 nan 0.000 0.533 251 G N 0.325 108.967 108.800 -0.264 0.000 2.469 251 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 251 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 251 G C 1.563 176.407 174.900 -0.094 0.000 1.150 251 G CA 1.362 46.352 45.100 -0.183 0.000 0.763 251 G HN 0.473 nan 8.290 nan 0.000 0.561 252 L N 0.763 121.967 121.223 -0.032 0.000 2.209 252 L HA 0.061 4.401 4.340 0.000 0.000 0.207 252 L C 3.153 180.027 176.870 0.007 0.000 1.094 252 L CA 1.898 56.744 54.840 0.011 0.000 0.790 252 L CB -0.228 41.862 42.059 0.052 0.000 0.932 252 L HN 0.400 nan 8.230 nan 0.000 0.447 253 T N -4.000 110.531 114.554 -0.039 0.000 2.942 253 T HA 0.133 4.483 4.350 0.000 0.000 0.265 253 T C 1.491 176.144 174.700 -0.078 0.000 1.062 253 T CA 0.782 62.861 62.100 -0.035 0.000 1.139 253 T CB 0.155 68.986 68.868 -0.062 0.000 0.883 253 T HN 0.531 nan 8.240 nan 0.000 0.468 254 G N 0.459 109.167 108.800 -0.152 0.000 2.201 254 G HA2 0.002 3.962 3.960 0.000 0.000 0.212 254 G HA3 0.002 3.962 3.960 0.000 0.000 0.212 254 G C 0.445 175.184 174.900 -0.269 0.000 0.994 254 G CA -0.088 44.901 45.100 -0.185 0.000 0.644 254 G HN 0.979 nan 8.290 nan 0.000 0.508 255 G N -0.106 108.520 108.800 -0.291 0.000 2.599 255 G HA2 0.452 4.413 3.960 0.000 0.000 0.264 255 G HA3 0.452 4.413 3.960 0.000 0.000 0.264 255 G C 0.097 174.705 174.900 -0.487 0.000 1.200 255 G CA -0.235 44.636 45.100 -0.382 0.000 0.896 255 G HN 0.291 nan 8.290 nan 0.000 0.536 256 N N -0.518 117.854 118.700 -0.547 0.000 2.479 256 N HA 0.119 4.860 4.740 0.000 0.000 0.257 256 N C -0.127 175.167 175.510 -0.360 0.000 1.232 256 N CA 0.091 52.859 53.050 -0.470 0.000 0.920 256 N CB 0.552 38.815 38.487 -0.375 0.000 1.105 256 N HN 0.171 nan 8.380 nan 0.000 0.444 257 F N 0.339 120.053 119.950 -0.393 0.000 2.435 257 F HA 0.024 4.551 4.527 0.000 0.000 0.316 257 F C 2.140 177.653 175.800 -0.478 0.000 1.220 257 F CA -0.295 57.384 58.000 -0.534 0.000 1.241 257 F CB 0.113 38.467 39.000 -1.077 0.000 1.234 257 F HN 0.395 nan 8.300 nan 0.000 0.569 258 S N 0.600 116.249 115.700 -0.084 0.000 2.440 258 S HA -0.204 4.266 4.470 0.000 0.000 0.238 258 S C 1.288 175.785 174.600 -0.171 0.000 1.010 258 S CA 1.318 59.550 58.200 0.054 0.000 0.972 258 S CB -0.629 62.678 63.200 0.179 0.000 0.774 258 S HN 0.584 nan 8.310 nan 0.000 0.501 259 F N 0.606 120.537 119.950 -0.033 0.000 2.664 259 F HA 0.478 5.005 4.527 0.000 0.000 0.303 259 F C 0.821 176.525 175.800 -0.161 0.000 1.092 259 F CA -0.619 57.274 58.000 -0.178 0.000 1.305 259 F CB -0.372 38.574 39.000 -0.089 0.000 1.054 259 F HN 0.026 nan 8.300 nan 0.000 0.565 260 E N 1.566 121.587 120.200 -0.299 0.000 2.423 260 E HA 0.193 4.543 4.350 0.000 0.000 0.198 260 E C -0.892 175.743 176.600 0.059 0.000 1.038 260 E CA -0.309 56.038 56.400 -0.089 0.000 1.011 260 E CB 0.063 29.675 29.700 -0.147 0.000 1.118 260 E HN 0.495 nan 8.360 nan 0.000 0.451 261 F N -1.285 118.666 119.950 0.002 0.000 2.631 261 F HA 0.605 5.132 4.527 0.000 0.000 0.308 261 F C -1.395 174.451 175.800 0.076 0.000 1.097 261 F CA -1.645 56.452 58.000 0.161 0.000 0.952 261 F CB 1.530 40.729 39.000 0.333 0.000 1.307 261 F HN -0.295 nan 8.300 nan 0.000 0.450 262 D N 2.322 122.946 120.400 0.374 0.000 2.788 262 D HA 0.366 5.007 4.640 0.000 0.000 0.247 262 D C -0.884 175.540 176.300 0.207 0.000 1.236 262 D CA -0.550 53.501 54.000 0.085 0.000 0.898 262 D CB 1.056 41.913 40.800 0.096 0.000 1.401 262 D HN 0.677 nan 8.370 nan 0.000 0.549 263 W N 3.487 124.728 121.300 -0.099 0.000 3.102 263 W HA 0.273 4.933 4.660 0.001 0.000 0.401 263 W C 1.152 177.596 176.519 -0.125 0.000 1.070 263 W CA -0.192 56.861 57.345 -0.487 0.000 1.921 263 W CB -1.447 27.309 29.460 -1.174 0.000 1.118 263 W HN 0.304 nan 8.180 nan 0.000 0.647 264 S N 0.674 116.555 115.700 0.301 0.000 2.419 264 S HA -0.163 4.307 4.470 0.000 0.000 0.233 264 S C 1.559 176.262 174.600 0.173 0.000 1.016 264 S CA 0.898 59.236 58.200 0.229 0.000 0.974 264 S CB -0.222 63.065 63.200 0.146 0.000 0.786 264 S HN 0.153 nan 8.310 nan 0.000 0.492 265 K N 0.758 121.290 120.400 0.221 0.000 2.444 265 K HA 0.131 4.451 4.320 0.000 0.000 0.193 265 K C -0.455 176.086 176.600 -0.098 0.000 1.024 265 K CA 0.354 56.688 56.287 0.079 0.000 1.077 265 K CB -0.109 32.439 32.500 0.080 0.000 0.833 265 K HN 0.609 nan 8.250 nan 0.000 0.517 266 H N 0.384 119.499 119.070 0.074 0.000 2.530 266 H HA 0.265 4.822 4.556 0.000 0.000 0.246 266 H C -2.602 172.683 175.328 -0.073 0.000 1.346 266 H CA -2.278 53.791 56.048 0.034 0.000 1.424 266 H CB 0.591 30.417 29.762 0.107 0.000 1.445 266 H HN -0.133 nan 8.280 nan 0.000 0.511 267 P HA 0.045 nan 4.420 nan 0.000 0.261 267 P C 1.125 178.378 177.300 -0.078 0.000 1.183 267 P CA 1.309 64.386 63.100 -0.039 0.000 0.761 267 P CB 0.755 32.443 31.700 -0.021 0.000 0.785 268 G N 2.316 111.017 108.800 -0.164 0.000 2.213 268 G HA2 -0.176 3.784 3.960 0.000 0.000 0.226 268 G HA3 -0.176 3.784 3.960 0.000 0.000 0.226 268 G C 0.416 175.116 174.900 -0.332 0.000 0.992 268 G CA -0.095 44.891 45.100 -0.190 0.000 0.632 268 G HN 0.832 nan 8.290 nan 0.000 0.511 269 A N 0.056 122.586 122.820 -0.483 0.000 2.488 269 A HA 0.642 4.962 4.320 0.000 0.000 0.249 269 A C 0.948 177.747 177.584 -1.309 0.000 1.083 269 A CA 1.416 52.977 52.037 -0.795 0.000 0.768 269 A CB 0.272 18.617 19.000 -1.091 0.000 1.017 269 A HN 0.556 nan 8.150 nan 0.000 0.496 270 Q N 0.345 119.552 119.800 -0.988 0.000 2.089 270 Q HA 0.058 4.398 4.340 0.000 0.000 0.227 270 Q C -0.048 175.696 176.000 -0.427 0.000 0.774 270 Q CA 0.460 55.692 55.803 -0.951 0.000 0.960 270 Q CB 0.766 29.240 28.738 -0.440 0.000 1.179 270 Q HN 0.922 nan 8.270 nan 0.000 0.460 271 T N 0.001 114.434 114.554 -0.202 0.000 2.817 271 T HA 0.433 4.784 4.350 0.000 0.000 0.293 271 T C -2.736 172.366 174.700 0.670 0.000 0.964 271 T CA -1.983 60.223 62.100 0.177 0.000 1.085 271 T CB 1.305 70.284 68.868 0.186 0.000 0.921 271 T HN -0.232 nan 8.240 nan 0.000 0.502 272 P HA 0.141 nan 4.420 nan 0.000 0.271 272 P C -1.183 175.922 177.300 -0.324 0.000 1.216 272 P CA -0.369 62.785 63.100 0.088 0.000 0.771 272 P CB 0.323 32.183 31.700 0.266 0.000 0.864 273 W N 5.688 126.244 121.300 -1.240 0.000 2.309 273 W HA 0.372 5.032 4.660 0.000 0.000 0.332 273 W C -0.175 175.916 176.519 -0.714 0.000 0.962 273 W CA -0.187 56.469 57.345 -1.147 0.000 1.497 273 W CB -0.081 28.711 29.460 -1.112 0.000 1.308 273 W HN 0.478 nan 8.180 nan 0.000 0.384 274 T N 1.309 115.598 114.554 -0.442 0.000 1.603 274 T HA 0.879 5.229 4.350 0.000 0.000 0.175 274 T C 0.359 174.898 174.700 -0.269 0.000 0.690 274 T CA 0.246 62.138 62.100 -0.346 0.000 1.052 274 T CB 1.094 69.883 68.868 -0.132 0.000 3.292 274 T HN 0.491 nan 8.240 nan 0.000 0.411 275 G N -0.342 108.372 108.800 -0.142 0.000 2.606 275 G HA2 0.581 4.541 3.960 0.000 0.000 0.300 275 G HA3 0.581 4.541 3.960 0.000 0.000 0.300 275 G C -2.209 172.667 174.900 -0.041 0.000 1.360 275 G CA -0.574 44.469 45.100 -0.095 0.000 0.783 275 G HN 0.803 nan 8.290 nan 0.000 0.484 276 Q N -0.919 118.865 119.800 -0.028 0.000 2.320 276 Q HA 0.612 4.952 4.340 0.000 0.000 0.272 276 Q C -2.273 173.706 176.000 -0.034 0.000 1.023 276 Q CA -0.748 55.042 55.803 -0.021 0.000 0.855 276 Q CB 2.640 31.396 28.738 0.030 0.000 1.367 276 Q HN 0.642 nan 8.270 nan 0.000 0.406 277 L N 3.707 124.901 121.223 -0.048 0.000 2.346 277 L HA 0.678 5.018 4.340 0.000 0.000 0.276 277 L C -1.997 174.822 176.870 -0.085 0.000 1.006 277 L CA -0.420 54.376 54.840 -0.072 0.000 0.817 277 L CB 1.788 43.807 42.059 -0.067 0.000 1.272 277 L HN 0.730 nan 8.230 nan 0.000 0.421 278 L N 5.665 126.810 121.223 -0.129 0.000 2.410 278 L HA 0.585 4.926 4.340 0.000 0.000 0.270 278 L C -0.949 175.781 176.870 -0.234 0.000 0.983 278 L CA -0.031 54.709 54.840 -0.167 0.000 0.822 278 L CB 2.050 44.006 42.059 -0.173 0.000 1.285 278 L HN 0.446 nan 8.230 nan 0.000 0.409 279 I N 3.405 123.835 120.570 -0.233 0.000 2.418 279 I HA 0.522 4.692 4.170 0.000 0.000 0.287 279 I C -0.931 175.006 176.117 -0.301 0.000 1.008 279 I CA -0.816 60.343 61.300 -0.235 0.000 1.104 279 I CB 1.936 39.847 38.000 -0.148 0.000 1.264 279 I HN 0.158 nan 8.210 nan 0.000 0.438 280 V N 7.475 127.183 119.914 -0.343 0.000 2.495 280 V HA 0.543 4.663 4.120 0.000 0.000 0.298 280 V C -0.114 175.838 176.094 -0.236 0.000 1.031 280 V CA -0.448 61.616 62.300 -0.393 0.000 0.871 280 V CB 2.089 33.565 31.823 -0.579 0.000 0.988 280 V HN 0.484 nan 8.190 nan 0.000 0.432 281 I N 3.017 123.465 120.570 -0.203 0.000 2.608 281 I HA 0.421 4.591 4.170 0.000 0.000 0.295 281 I C -0.917 175.113 176.117 -0.144 0.000 1.049 281 I CA -0.615 60.594 61.300 -0.152 0.000 1.063 281 I CB 2.355 40.269 38.000 -0.143 0.000 1.248 281 I HN 0.528 nan 8.210 nan 0.000 0.424 282 D N 7.898 128.237 120.400 -0.101 0.000 2.428 282 D HA 0.222 4.862 4.640 0.000 0.000 0.221 282 D C -1.436 174.807 176.300 -0.095 0.000 1.123 282 D CA -2.403 51.549 54.000 -0.080 0.000 0.869 282 D CB 1.243 42.022 40.800 -0.035 0.000 1.032 282 D HN 0.216 nan 8.370 nan 0.000 0.506 283 P HA -0.097 nan 4.420 nan 0.000 0.221 283 P C 0.039 177.332 177.300 -0.012 0.000 1.145 283 P CA 0.790 63.779 63.100 -0.184 0.000 0.795 283 P CB 0.513 31.865 31.700 -0.581 0.000 0.775 284 D N -0.640 119.775 120.400 0.026 0.000 2.363 284 D HA 0.039 4.680 4.640 0.000 0.000 0.214 284 D C 0.560 176.880 176.300 0.033 0.000 1.093 284 D CA 0.028 54.068 54.000 0.066 0.000 0.837 284 D CB -0.203 40.672 40.800 0.125 0.000 0.948 284 D HN 0.085 nan 8.370 nan 0.000 0.507 285 K N 0.823 121.231 120.400 0.013 0.000 2.437 285 K HA 0.166 4.487 4.320 0.000 0.000 0.277 285 K C 1.169 177.774 176.600 0.009 0.000 1.073 285 K CA 0.644 56.936 56.287 0.008 0.000 1.105 285 K CB -0.350 32.148 32.500 -0.003 0.000 0.881 285 K HN 0.162 nan 8.250 nan 0.000 0.475 286 G N 2.480 111.285 108.800 0.009 0.000 2.187 286 G HA2 -0.298 3.663 3.960 0.000 0.000 0.261 286 G HA3 -0.298 3.663 3.960 0.000 0.000 0.261 286 G C 0.243 175.143 174.900 -0.000 0.000 1.000 286 G CA 0.391 45.493 45.100 0.004 0.000 0.718 286 G HN 0.912 nan 8.290 nan 0.000 0.519 287 A N -0.560 122.259 122.820 -0.002 0.000 2.322 287 A HA 0.741 5.061 4.320 0.000 0.000 0.269 287 A C 1.324 178.878 177.584 -0.049 0.000 1.094 287 A CA 0.677 52.706 52.037 -0.013 0.000 0.807 287 A CB 1.068 20.070 19.000 0.004 0.000 1.047 287 A HN 1.513 nan 8.150 nan 0.000 0.487 288 G N -0.089 108.679 108.800 -0.053 0.000 3.707 288 G HA2 0.473 4.433 3.960 0.000 0.000 0.286 288 G HA3 0.473 4.433 3.960 0.000 0.000 0.286 288 G C 0.056 174.885 174.900 -0.118 0.000 1.112 288 G CA 0.324 45.379 45.100 -0.076 0.000 0.861 288 G HN 0.964 nan 8.290 nan 0.000 0.534 289 Q N -1.285 118.413 119.800 -0.170 0.000 2.737 289 Q HA 0.426 4.766 4.340 0.000 0.000 0.307 289 Q C -1.710 174.119 176.000 -0.286 0.000 0.905 289 Q CA -1.092 54.591 55.803 -0.199 0.000 0.753 289 Q CB 1.287 29.992 28.738 -0.055 0.000 1.463 289 Q HN 0.094 nan 8.270 nan 0.000 0.455 290 H N 0.676 119.779 119.070 0.056 0.000 2.587 290 H HA 0.248 4.804 4.556 0.000 0.000 0.325 290 H C -0.475 174.910 175.328 0.095 0.000 1.012 290 H CA -0.766 55.330 56.048 0.080 0.000 1.213 290 H CB 1.194 30.988 29.762 0.052 0.000 1.431 290 H HN 0.737 nan 8.280 nan 0.000 0.492 291 F N 3.709 123.740 119.950 0.135 0.000 2.091 291 F HA -0.267 4.260 4.527 0.000 0.000 0.299 291 F C 2.145 177.995 175.800 0.083 0.000 1.103 291 F CA 1.985 60.038 58.000 0.090 0.000 1.228 291 F CB 0.006 39.051 39.000 0.075 0.000 0.984 291 F HN 0.626 nan 8.300 nan 0.000 0.477 292 A N -0.224 122.691 122.820 0.159 0.000 2.024 292 A HA -0.212 4.108 4.320 0.000 0.000 0.220 292 A C 2.108 179.649 177.584 -0.072 0.000 1.164 292 A CA 1.679 53.735 52.037 0.031 0.000 0.643 292 A CB -0.608 18.451 19.000 0.098 0.000 0.806 292 A HN 0.547 nan 8.150 nan 0.000 0.451 293 Q N -0.662 119.122 119.800 -0.025 0.000 2.137 293 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 293 Q C 2.194 178.141 176.000 -0.089 0.000 0.960 293 Q CA 0.792 56.579 55.803 -0.027 0.000 0.847 293 Q CB -0.320 28.442 28.738 0.041 0.000 0.915 293 Q HN 0.544 nan 8.270 nan 0.000 0.448 294 R N 0.672 121.080 120.500 -0.154 0.000 2.075 294 R HA -0.051 4.289 4.340 0.000 0.000 0.232 294 R C 2.376 178.520 176.300 -0.259 0.000 1.126 294 R CA 1.561 57.547 56.100 -0.191 0.000 0.963 294 R CB -0.971 29.200 30.300 -0.214 0.000 0.858 294 R HN 0.365 nan 8.270 nan 0.000 0.435 295 S N 0.783 116.217 115.700 -0.445 0.000 2.402 295 S HA -0.138 4.332 4.470 0.000 0.000 0.229 295 S C 1.940 176.449 174.600 -0.152 0.000 1.021 295 S CA 1.203 59.197 58.200 -0.342 0.000 0.974 295 S CB -0.096 62.837 63.200 -0.444 0.000 0.800 295 S HN 0.189 nan 8.310 nan 0.000 0.484 296 E N 1.838 121.965 120.200 -0.121 0.000 2.106 296 E HA -0.113 4.237 4.350 0.000 0.000 0.192 296 E C 1.962 178.535 176.600 -0.046 0.000 0.984 296 E CA 1.394 57.759 56.400 -0.058 0.000 0.806 296 E CB -0.422 29.255 29.700 -0.039 0.000 0.750 296 E HN 0.636 nan 8.360 nan 0.000 0.458 297 E N -0.264 119.901 120.200 -0.059 0.000 2.106 297 E HA -0.133 4.217 4.350 0.000 0.000 0.192 297 E C 1.880 178.454 176.600 -0.043 0.000 0.984 297 E CA 0.892 57.267 56.400 -0.040 0.000 0.806 297 E CB -0.469 29.206 29.700 -0.041 0.000 0.750 297 E HN 0.331 nan 8.360 nan 0.000 0.458 298 L N -0.316 120.870 121.223 -0.063 0.000 2.083 298 L HA -0.085 4.255 4.340 0.000 0.000 0.209 298 L C 2.188 179.017 176.870 -0.068 0.000 1.083 298 L CA 1.329 56.136 54.840 -0.055 0.000 0.752 298 L CB -0.496 41.531 42.059 -0.053 0.000 0.899 298 L HN 0.104 nan 8.230 nan 0.000 0.433 299 V N -0.073 119.795 119.914 -0.076 0.000 2.343 299 V HA -0.293 3.828 4.120 0.000 0.000 0.247 299 V C 2.771 178.783 176.094 -0.136 0.000 1.051 299 V CA 2.106 64.325 62.300 -0.134 0.000 1.036 299 V CB -0.741 31.037 31.823 -0.075 0.000 0.654 299 V HN 0.526 nan 8.190 nan 0.000 0.451 300 R N -0.388 120.100 120.500 -0.020 0.000 2.081 300 R HA -0.186 4.154 4.340 0.000 0.000 0.235 300 R C 2.410 178.728 176.300 0.029 0.000 1.131 300 R CA 1.543 57.672 56.100 0.048 0.000 0.960 300 R CB -0.160 30.161 30.300 0.035 0.000 0.856 300 R HN 0.469 nan 8.270 nan 0.000 0.436 301 Q N 0.415 120.209 119.800 -0.010 0.000 2.119 301 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 301 Q C 2.263 178.252 176.000 -0.018 0.000 0.972 301 Q CA 1.110 56.908 55.803 -0.007 0.000 0.847 301 Q CB -0.118 28.611 28.738 -0.015 0.000 0.903 301 Q HN 0.424 nan 8.270 nan 0.000 0.433 302 L N 0.044 121.224 121.223 -0.072 0.000 2.046 302 L HA -0.204 4.136 4.340 0.000 0.000 0.208 302 L C 2.430 179.265 176.870 -0.059 0.000 1.077 302 L CA 1.071 55.853 54.840 -0.098 0.000 0.747 302 L CB -0.457 41.496 42.059 -0.177 0.000 0.896 302 L HN 0.285 nan 8.230 nan 0.000 0.432 303 H N -0.562 118.512 119.070 0.007 0.000 2.389 303 H HA -0.066 4.490 4.556 0.000 0.000 0.299 303 H C 2.207 177.537 175.328 0.003 0.000 1.081 303 H CA 1.252 57.303 56.048 0.005 0.000 1.345 303 H CB -0.524 29.240 29.762 0.004 0.000 1.393 303 H HN 0.338 nan 8.280 nan 0.000 0.520 304 G N 0.629 109.499 108.800 0.118 0.000 2.422 304 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 304 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 304 G C 1.637 176.563 174.900 0.043 0.000 1.146 304 G CA 1.521 46.660 45.100 0.065 0.000 0.769 304 G HN 0.447 nan 8.290 nan 0.000 0.547 305 V N -2.534 117.401 119.914 0.034 0.000 3.649 305 V HA 0.584 4.704 4.120 0.000 0.000 0.275 305 V C 1.596 177.707 176.094 0.028 0.000 1.281 305 V CA 0.623 62.937 62.300 0.022 0.000 1.143 305 V CB -0.447 31.382 31.823 0.010 0.000 0.892 305 V HN 1.074 nan 8.190 nan 0.000 0.441 306 G N 0.045 108.873 108.800 0.047 0.000 2.184 306 G HA2 -0.250 3.710 3.960 0.000 0.000 0.206 306 G HA3 -0.250 3.710 3.960 0.000 0.000 0.206 306 G C 0.171 175.107 174.900 0.059 0.000 0.995 306 G CA 0.196 45.325 45.100 0.049 0.000 0.651 306 G HN 0.707 nan 8.290 nan 0.000 0.511 307 Q N 0.885 120.721 119.800 0.061 0.000 2.402 307 Q HA 0.410 4.750 4.340 0.000 0.000 0.238 307 Q C 1.408 177.492 176.000 0.141 0.000 1.126 307 Q CA -0.051 55.785 55.803 0.055 0.000 0.904 307 Q CB 0.173 28.912 28.738 0.001 0.000 1.357 307 Q HN 0.641 nan 8.270 nan 0.000 0.491 308 E N 2.380 122.658 120.200 0.129 0.000 2.051 308 E HA -0.171 4.179 4.350 0.000 0.000 0.192 308 E C -0.203 176.508 176.600 0.185 0.000 0.991 308 E CA 0.976 57.470 56.400 0.157 0.000 0.799 308 E CB 0.187 29.928 29.700 0.069 0.000 0.748 308 E HN 0.459 nan 8.360 nan 0.000 0.449 309 R N 1.056 121.621 120.500 0.109 0.000 2.255 309 R HA 0.426 4.766 4.340 0.000 0.000 0.326 309 R C -0.735 175.605 176.300 0.067 0.000 0.986 309 R CA -0.518 55.637 56.100 0.093 0.000 0.847 309 R CB 0.422 30.751 30.300 0.049 0.000 1.111 309 R HN -0.077 nan 8.270 nan 0.000 0.452 310 L N 3.589 124.861 121.223 0.081 0.000 2.379 310 L HA 0.536 4.876 4.340 0.000 0.000 0.269 310 L C -2.218 174.692 176.870 0.066 0.000 1.084 310 L CA -2.185 52.683 54.840 0.048 0.000 0.802 310 L CB 0.911 42.999 42.059 0.047 0.000 1.175 310 L HN 0.554 nan 8.230 nan 0.000 0.448 311 P HA 0.198 nan 4.420 nan 0.000 0.260 311 P C 0.341 177.679 177.300 0.063 0.000 1.185 311 P CA 1.196 64.352 63.100 0.093 0.000 0.763 311 P CB 0.486 32.309 31.700 0.205 0.000 0.776 312 G N 3.466 112.227 108.800 -0.065 0.000 2.259 312 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 312 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 312 G C 1.069 175.761 174.900 -0.345 0.000 1.001 312 G CA 0.160 45.077 45.100 -0.305 0.000 0.627 312 G HN 0.407 nan 8.290 nan 0.000 0.501 313 D N 0.853 121.244 120.400 -0.014 0.000 2.123 313 D HA -0.049 4.591 4.640 0.000 0.000 0.196 313 D C 2.554 178.844 176.300 -0.017 0.000 0.992 313 D CA 1.392 55.448 54.000 0.093 0.000 0.833 313 D CB -0.221 40.642 40.800 0.106 0.000 0.954 313 D HN 0.618 nan 8.370 nan 0.000 0.455 314 R N 0.271 120.721 120.500 -0.084 0.000 2.083 314 R HA -0.043 4.297 4.340 0.000 0.000 0.237 314 R C 2.430 178.636 176.300 -0.156 0.000 1.137 314 R CA 1.071 57.116 56.100 -0.092 0.000 0.951 314 R CB -0.173 30.072 30.300 -0.091 0.000 0.851 314 R HN 0.176 nan 8.270 nan 0.000 0.434 315 R N -0.501 119.811 120.500 -0.314 0.000 2.092 315 R HA -0.101 4.239 4.340 0.000 0.000 0.231 315 R C 2.028 178.134 176.300 -0.323 0.000 1.119 315 R CA 1.250 57.098 56.100 -0.419 0.000 0.970 315 R CB -0.211 29.635 30.300 -0.756 0.000 0.864 315 R HN 0.261 nan 8.270 nan 0.000 0.440 316 Y N 0.464 120.659 120.300 -0.175 0.000 2.293 316 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 316 Y C 2.056 177.900 175.900 -0.093 0.000 1.137 316 Y CA 0.573 58.593 58.100 -0.133 0.000 1.202 316 Y CB -0.475 37.926 38.460 -0.098 0.000 0.990 316 Y HN 0.043 nan 8.280 nan 0.000 0.537 317 L N 0.172 121.432 121.223 0.062 0.000 2.027 317 L HA -0.112 4.228 4.340 0.000 0.000 0.206 317 L C 2.095 178.972 176.870 0.011 0.000 1.074 317 L CA 1.853 56.714 54.840 0.034 0.000 0.745 317 L CB -0.610 41.463 42.059 0.023 0.000 0.898 317 L HN 0.008 nan 8.230 nan 0.000 0.433 318 E N -0.150 120.037 120.200 -0.021 0.000 2.106 318 E HA -0.238 4.112 4.350 0.000 0.000 0.192 318 E C 2.319 178.904 176.600 -0.026 0.000 0.984 318 E CA 0.995 57.383 56.400 -0.020 0.000 0.806 318 E CB -0.304 29.364 29.700 -0.053 0.000 0.750 318 E HN 0.507 nan 8.360 nan 0.000 0.458 319 R N 0.646 121.118 120.500 -0.047 0.000 2.083 319 R HA -0.122 4.219 4.340 0.000 0.000 0.237 319 R C 2.210 178.483 176.300 -0.045 0.000 1.137 319 R CA 1.535 57.600 56.100 -0.059 0.000 0.951 319 R CB -0.193 30.083 30.300 -0.040 0.000 0.851 319 R HN 0.126 nan 8.270 nan 0.000 0.434 320 A N 0.987 123.795 122.820 -0.019 0.000 1.902 320 A HA -0.158 4.162 4.320 0.000 0.000 0.217 320 A C 2.186 179.741 177.584 -0.047 0.000 1.181 320 A CA 1.448 53.465 52.037 -0.032 0.000 0.623 320 A CB -0.426 18.564 19.000 -0.016 0.000 0.818 320 A HN 0.373 nan 8.150 nan 0.000 0.443 321 R N -0.442 120.056 120.500 -0.003 0.000 2.092 321 R HA -0.055 4.285 4.340 0.000 0.000 0.231 321 R C 2.504 178.824 176.300 0.034 0.000 1.119 321 R CA 1.487 57.618 56.100 0.051 0.000 0.970 321 R CB -0.334 30.040 30.300 0.122 0.000 0.864 321 R HN 0.492 nan 8.270 nan 0.000 0.440 322 S N 0.362 116.073 115.700 0.018 0.000 2.368 322 S HA -0.062 4.408 4.470 0.000 0.000 0.224 322 S C 1.818 176.419 174.600 0.001 0.000 1.029 322 S CA 1.049 59.265 58.200 0.026 0.000 0.988 322 S CB 0.020 63.224 63.200 0.007 0.000 0.838 322 S HN 0.189 nan 8.310 nan 0.000 0.462 323 M N 0.807 120.381 119.600 -0.043 0.000 2.394 323 M HA 0.157 4.637 4.480 0.000 0.000 0.264 323 M C 2.158 178.409 176.300 -0.080 0.000 1.073 323 M CA 0.704 55.979 55.300 -0.042 0.000 1.111 323 M CB -1.464 31.103 32.600 -0.054 0.000 1.401 323 M HN 0.359 nan 8.290 nan 0.000 0.448 324 A N -0.967 121.744 122.820 -0.181 0.000 1.924 324 A HA -0.028 4.293 4.320 0.000 0.000 0.211 324 A C 1.647 178.990 177.584 -0.402 0.000 1.198 324 A CA 0.759 52.584 52.037 -0.353 0.000 0.657 324 A CB -0.358 18.296 19.000 -0.577 0.000 0.852 324 A HN 0.496 nan 8.150 nan 0.000 0.454 325 H N -0.867 118.216 119.070 0.021 0.000 2.755 325 H HA 0.377 4.933 4.556 0.000 0.000 0.273 325 H C 1.051 176.397 175.328 0.031 0.000 1.055 325 H CA 0.431 56.493 56.048 0.023 0.000 1.191 325 H CB 0.156 29.930 29.762 0.020 0.000 1.536 325 H HN 0.656 nan 8.280 nan 0.000 0.529 326 G N 1.413 110.274 108.800 0.102 0.000 2.707 326 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 326 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 326 G C -0.564 174.399 174.900 0.105 0.000 1.315 326 G CA -0.625 44.532 45.100 0.096 0.000 0.832 326 G HN 0.192 nan 8.290 nan 0.000 0.573 327 I N 0.574 121.206 120.570 0.104 0.000 2.337 327 I HA 0.283 4.453 4.170 0.000 0.000 0.291 327 I C 1.019 177.195 176.117 0.099 0.000 1.046 327 I CA -0.788 60.578 61.300 0.109 0.000 1.324 327 I CB 1.267 39.344 38.000 0.129 0.000 1.409 327 I HN 0.362 nan 8.210 nan 0.000 0.494 328 V N 8.101 128.075 119.914 0.100 0.000 2.521 328 V HA 0.206 4.326 4.120 0.000 0.000 0.286 328 V C 0.130 176.275 176.094 0.085 0.000 1.034 328 V CA 0.158 62.507 62.300 0.082 0.000 1.045 328 V CB 1.046 32.913 31.823 0.073 0.000 0.974 328 V HN 0.542 nan 8.190 nan 0.000 0.480 329 I N 3.849 124.459 120.570 0.065 0.000 2.656 329 I HA 0.732 4.902 4.170 0.000 0.000 0.292 329 I C 0.302 176.444 176.117 0.041 0.000 1.144 329 I CA -0.807 60.530 61.300 0.062 0.000 1.038 329 I CB 1.788 39.828 38.000 0.067 0.000 1.244 329 I HN 0.684 nan 8.210 nan 0.000 0.420 330 A N 5.649 128.490 122.820 0.036 0.000 2.546 330 A HA 0.071 4.391 4.320 0.000 0.000 0.243 330 A C 1.052 178.651 177.584 0.024 0.000 1.063 330 A CA 0.340 52.391 52.037 0.024 0.000 0.757 330 A CB 0.633 19.646 19.000 0.022 0.000 0.991 330 A HN 0.965 nan 8.150 nan 0.000 0.503 331 Q N 2.552 122.362 119.800 0.018 0.000 2.112 331 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 331 Q C 2.035 178.045 176.000 0.016 0.000 0.987 331 Q CA 2.317 58.129 55.803 0.015 0.000 0.858 331 Q CB -0.258 28.486 28.738 0.010 0.000 0.905 331 Q HN 0.952 nan 8.270 nan 0.000 0.420 332 A N 0.733 123.563 122.820 0.017 0.000 1.933 332 A HA -0.209 4.111 4.320 0.000 0.000 0.218 332 A C 1.656 179.253 177.584 0.022 0.000 1.175 332 A CA 1.758 53.805 52.037 0.018 0.000 0.628 332 A CB -0.491 18.520 19.000 0.017 0.000 0.814 332 A HN 0.481 nan 8.150 nan 0.000 0.444 333 D N -0.516 119.901 120.400 0.028 0.000 2.149 333 D HA -0.096 4.544 4.640 0.000 0.000 0.201 333 D C 1.844 178.162 176.300 0.029 0.000 0.972 333 D CA 1.093 55.113 54.000 0.034 0.000 0.835 333 D CB -0.344 40.486 40.800 0.049 0.000 0.966 333 D HN 0.359 nan 8.370 nan 0.000 0.476 334 L N 1.541 122.781 121.223 0.028 0.000 2.056 334 L HA -0.121 4.219 4.340 0.000 0.000 0.207 334 L C 1.855 178.737 176.870 0.020 0.000 1.078 334 L CA 1.726 56.581 54.840 0.024 0.000 0.749 334 L CB -0.471 41.599 42.059 0.020 0.000 0.901 334 L HN -0.056 nan 8.230 nan 0.000 0.433 335 E N -0.921 119.290 120.200 0.018 0.000 2.153 335 E HA -0.260 4.091 4.350 0.000 0.000 0.194 335 E C 2.195 178.811 176.600 0.026 0.000 0.988 335 E CA 0.888 57.300 56.400 0.019 0.000 0.811 335 E CB -0.127 29.582 29.700 0.015 0.000 0.746 335 E HN 0.271 nan 8.360 nan 0.000 0.466 336 R N 1.370 121.882 120.500 0.021 0.000 2.075 336 R HA -0.062 4.278 4.340 0.000 0.000 0.232 336 R C 2.027 178.334 176.300 0.012 0.000 1.126 336 R CA 1.168 57.277 56.100 0.015 0.000 0.963 336 R CB -0.534 29.772 30.300 0.009 0.000 0.858 336 R HN 0.159 nan 8.270 nan 0.000 0.435 337 L N 0.188 121.418 121.223 0.012 0.000 2.093 337 L HA -0.138 4.202 4.340 0.000 0.000 0.208 337 L C 2.511 179.406 176.870 0.043 0.000 1.085 337 L CA 1.507 56.349 54.840 0.002 0.000 0.755 337 L CB -0.463 41.597 42.059 0.002 0.000 0.904 337 L HN 0.301 nan 8.230 nan 0.000 0.435 338 Q N -0.105 119.741 119.800 0.077 0.000 2.124 338 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 338 Q C 2.068 178.165 176.000 0.161 0.000 0.977 338 Q CA 1.456 57.366 55.803 0.177 0.000 0.850 338 Q CB -0.074 28.725 28.738 0.101 0.000 0.901 338 Q HN 0.552 nan 8.270 nan 0.000 0.429 339 E N 0.672 120.923 120.200 0.086 0.000 2.072 339 E HA -0.147 4.203 4.350 0.000 0.000 0.191 339 E C 2.013 178.639 176.600 0.043 0.000 0.985 339 E CA 0.765 57.201 56.400 0.060 0.000 0.801 339 E CB -0.061 29.663 29.700 0.041 0.000 0.750 339 E HN 0.301 nan 8.360 nan 0.000 0.452 340 L N 0.465 121.714 121.223 0.043 0.000 2.191 340 L HA -0.150 4.190 4.340 0.000 0.000 0.212 340 L C 2.363 179.284 176.870 0.085 0.000 1.103 340 L CA 0.817 55.705 54.840 0.079 0.000 0.769 340 L CB -0.291 41.764 42.059 -0.006 0.000 0.908 340 L HN 0.142 nan 8.230 nan 0.000 0.438 341 A N -0.927 121.899 122.820 0.010 0.000 2.169 341 A HA 0.272 4.592 4.320 0.000 0.000 0.212 341 A C 1.812 179.283 177.584 -0.189 0.000 1.153 341 A CA 0.971 52.966 52.037 -0.071 0.000 0.756 341 A CB -0.160 18.803 19.000 -0.061 0.000 0.813 341 A HN 0.511 nan 8.150 nan 0.000 0.471 342 G N -2.201 106.512 108.800 -0.145 0.000 2.211 342 G HA2 -0.161 3.800 3.960 0.000 0.000 0.201 342 G HA3 -0.161 3.800 3.960 0.000 0.000 0.201 342 G C 0.277 175.086 174.900 -0.151 0.000 0.997 342 G CA 0.126 45.130 45.100 -0.161 0.000 0.652 342 G HN 0.578 nan 8.290 nan 0.000 0.500 343 H N 0.000 119.068 119.070 -0.003 0.000 2.539 343 H HA 0.000 4.556 4.556 0.000 0.000 0.296 343 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 343 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 343 H HN 0.000 nan 8.280 nan 0.000 0.496