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 2jcb_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHVREEKLRL RKQIIEHMNS LSKERYTTLS EQIVFSLYEQ KEWAEAKTIG DATA SEQUENCE ITLSMENEVN TYPIIEKAWK EGKRVVVPKC NKETRTMSFR QISNFDQLET DATA SEQUENCE VYMNLREPIP ALTEEVNADE IDLQIVPGVA YTERGERIGY GGGYYDRYLV DATA SEQUENCE HYKGKTLSLA YSFQMVEHIP VEPFDKNVEK IITEKGTMVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.136 175.328 -0.321 0.000 0.993 -1 H CA 0.000 55.805 56.048 -0.405 0.000 1.023 -1 H CB 0.000 29.588 29.762 -0.290 0.000 1.292 0 H N 1.040 120.161 119.070 0.085 0.000 2.268 0 H HA -0.165 4.391 4.556 0.001 0.000 0.288 0 H C 2.058 177.389 175.328 0.005 0.000 1.088 0 H CA 1.883 57.937 56.048 0.009 0.000 1.182 0 H CB -1.125 28.655 29.762 0.030 0.000 1.348 0 H HN 0.142 nan 8.280 nan 0.000 0.499 1 V N 2.028 122.061 119.914 0.198 0.000 2.287 1 V HA -0.249 3.871 4.120 0.001 0.000 0.248 1 V C 2.915 179.042 176.094 0.056 0.000 1.053 1 V CA 2.127 64.495 62.300 0.113 0.000 1.027 1 V CB -0.499 31.392 31.823 0.114 0.000 0.646 1 V HN 0.369 nan 8.190 nan 0.000 0.447 2 R N -0.186 120.348 120.500 0.057 0.000 2.081 2 R HA -0.166 4.175 4.340 0.001 0.000 0.235 2 R C 2.264 178.571 176.300 0.013 0.000 1.131 2 R CA 1.464 57.595 56.100 0.052 0.000 0.960 2 R CB -0.442 29.905 30.300 0.078 0.000 0.856 2 R HN 0.499 nan 8.270 nan 0.000 0.436 3 E N 1.026 121.206 120.200 -0.034 0.000 2.072 3 E HA -0.177 4.174 4.350 0.001 0.000 0.191 3 E C 1.834 178.411 176.600 -0.037 0.000 0.985 3 E CA 1.313 57.667 56.400 -0.077 0.000 0.801 3 E CB 0.010 29.585 29.700 -0.208 0.000 0.750 3 E HN 0.364 nan 8.360 nan 0.000 0.452 4 E N 0.042 120.233 120.200 -0.015 0.000 2.106 4 E HA -0.179 4.171 4.350 0.001 0.000 0.192 4 E C 1.804 178.394 176.600 -0.017 0.000 0.984 4 E CA 0.958 57.355 56.400 -0.005 0.000 0.806 4 E CB 0.067 29.774 29.700 0.012 0.000 0.750 4 E HN 0.079 nan 8.360 nan 0.000 0.458 5 K N 0.445 120.835 120.400 -0.017 0.000 2.057 5 K HA -0.115 4.206 4.320 0.001 0.000 0.207 5 K C 2.265 178.853 176.600 -0.019 0.000 1.049 5 K CA 0.984 57.255 56.287 -0.027 0.000 0.931 5 K CB -0.146 32.347 32.500 -0.011 0.000 0.714 5 K HN 0.227 nan 8.250 nan 0.000 0.440 6 L N 0.893 122.113 121.223 -0.004 0.000 2.017 6 L HA -0.238 4.103 4.340 0.001 0.000 0.208 6 L C 2.671 179.544 176.870 0.005 0.000 1.073 6 L CA 1.403 56.247 54.840 0.006 0.000 0.745 6 L CB -0.303 41.763 42.059 0.011 0.000 0.894 6 L HN 0.233 nan 8.230 nan 0.000 0.432 7 R N -0.144 120.355 120.500 -0.001 0.000 2.096 7 R HA -0.225 4.115 4.340 0.001 0.000 0.240 7 R C 2.342 178.646 176.300 0.007 0.000 1.139 7 R CA 1.746 57.848 56.100 0.004 0.000 0.952 7 R CB -0.279 30.022 30.300 0.001 0.000 0.854 7 R HN 0.365 nan 8.270 nan 0.000 0.436 8 L N -0.145 121.075 121.223 -0.005 0.000 1.994 8 L HA -0.193 4.148 4.340 0.001 0.000 0.208 8 L C 2.864 179.730 176.870 -0.007 0.000 1.071 8 L CA 1.565 56.400 54.840 -0.009 0.000 0.745 8 L CB -0.589 41.448 42.059 -0.038 0.000 0.892 8 L HN 0.297 nan 8.230 nan 0.000 0.431 9 R N 0.299 120.784 120.500 -0.024 0.000 2.136 9 R HA -0.249 4.091 4.340 0.001 0.000 0.242 9 R C 2.532 178.850 176.300 0.029 0.000 1.131 9 R CA 1.929 58.016 56.100 -0.023 0.000 0.937 9 R CB -0.194 30.093 30.300 -0.022 0.000 0.863 9 R HN 0.126 nan 8.270 nan 0.000 0.435 10 K N 0.623 121.045 120.400 0.038 0.000 2.032 10 K HA -0.260 4.061 4.320 0.001 0.000 0.209 10 K C 2.070 178.706 176.600 0.060 0.000 1.048 10 K CA 2.067 58.385 56.287 0.052 0.000 0.927 10 K CB -0.253 32.270 32.500 0.040 0.000 0.712 10 K HN 0.354 nan 8.250 nan 0.000 0.441 11 Q N 0.066 119.898 119.800 0.054 0.000 2.096 11 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 11 Q C 1.926 177.993 176.000 0.111 0.000 0.982 11 Q CA 1.506 57.350 55.803 0.069 0.000 0.850 11 Q CB 0.065 28.837 28.738 0.057 0.000 0.901 11 Q HN 0.207 nan 8.270 nan 0.000 0.422 12 I N 0.296 120.937 120.570 0.118 0.000 2.333 12 I HA -0.178 3.992 4.170 0.001 0.000 0.246 12 I C 2.247 178.505 176.117 0.235 0.000 1.106 12 I CA 0.964 62.381 61.300 0.195 0.000 1.411 12 I CB -1.045 37.050 38.000 0.158 0.000 1.082 12 I HN 0.308 nan 8.210 nan 0.000 0.420 13 I N 0.728 121.400 120.570 0.169 0.000 2.226 13 I HA -0.280 3.890 4.170 0.001 0.000 0.245 13 I C 2.606 178.805 176.117 0.136 0.000 1.100 13 I CA 1.351 62.758 61.300 0.178 0.000 1.374 13 I CB -0.302 37.797 38.000 0.165 0.000 1.057 13 I HN 0.284 nan 8.210 nan 0.000 0.413 14 E N 0.031 120.288 120.200 0.095 0.000 2.110 14 E HA -0.288 4.063 4.350 0.001 0.000 0.193 14 E C 2.218 178.820 176.600 0.003 0.000 0.988 14 E CA 1.037 57.461 56.400 0.040 0.000 0.804 14 E CB -0.055 29.659 29.700 0.023 0.000 0.745 14 E HN 0.508 nan 8.360 nan 0.000 0.458 15 H N 0.245 119.270 119.070 -0.074 0.000 2.357 15 H HA -0.070 4.487 4.556 0.001 0.000 0.301 15 H C 2.078 177.196 175.328 -0.351 0.000 1.082 15 H CA 1.447 57.342 56.048 -0.255 0.000 1.342 15 H CB -0.091 29.472 29.762 -0.332 0.000 1.389 15 H HN 0.219 nan 8.280 nan 0.000 0.511 16 M N 0.243 119.910 119.600 0.111 0.000 2.159 16 M HA -0.170 4.310 4.480 0.001 0.000 0.263 16 M C 1.668 178.015 176.300 0.077 0.000 1.063 16 M CA 1.439 56.875 55.300 0.227 0.000 1.110 16 M CB 0.065 32.926 32.600 0.435 0.000 1.374 16 M HN 0.163 nan 8.290 nan 0.000 0.411 17 N N -0.064 118.657 118.700 0.035 0.000 2.331 17 N HA -0.101 4.639 4.740 0.001 0.000 0.180 17 N C 1.790 177.256 175.510 -0.075 0.000 1.019 17 N CA 1.651 54.692 53.050 -0.014 0.000 0.881 17 N CB -0.374 38.111 38.487 -0.002 0.000 0.972 17 N HN 0.482 nan 8.380 nan 0.000 0.435 18 S N 0.529 116.147 115.700 -0.136 0.000 2.402 18 S HA -0.050 4.420 4.470 0.001 0.000 0.229 18 S C 0.973 175.465 174.600 -0.179 0.000 1.021 18 S CA -0.117 57.970 58.200 -0.189 0.000 0.974 18 S CB -0.505 62.507 63.200 -0.313 0.000 0.800 18 S HN 0.146 nan 8.310 nan 0.000 0.484 19 L N 4.295 125.412 121.223 -0.177 0.000 2.706 19 L HA 0.056 4.396 4.340 0.001 0.000 0.282 19 L C 0.723 177.552 176.870 -0.067 0.000 1.219 19 L CA 0.203 54.969 54.840 -0.122 0.000 0.935 19 L CB -0.457 41.564 42.059 -0.063 0.000 1.204 19 L HN 0.553 nan 8.230 nan 0.000 0.491 20 S N 3.391 119.059 115.700 -0.054 0.000 2.576 20 S HA 0.060 4.531 4.470 0.001 0.000 0.272 20 S C 1.071 175.688 174.600 0.027 0.000 1.352 20 S CA -0.167 58.019 58.200 -0.024 0.000 1.021 20 S CB 0.788 63.974 63.200 -0.022 0.000 0.887 20 S HN 0.647 nan 8.310 nan 0.000 0.542 21 K N 0.547 120.965 120.400 0.030 0.000 2.155 21 K HA -0.020 4.300 4.320 0.001 0.000 0.203 21 K C 2.190 178.872 176.600 0.138 0.000 1.052 21 K CA 1.132 57.471 56.287 0.087 0.000 0.948 21 K CB -0.231 32.292 32.500 0.039 0.000 0.728 21 K HN 0.755 nan 8.250 nan 0.000 0.448 22 E N 0.540 120.784 120.200 0.072 0.000 2.077 22 E HA -0.222 4.129 4.350 0.001 0.000 0.193 22 E C 1.683 178.317 176.600 0.056 0.000 0.989 22 E CA 1.088 57.522 56.400 0.055 0.000 0.800 22 E CB 0.127 29.842 29.700 0.026 0.000 0.746 22 E HN 0.098 nan 8.360 nan 0.000 0.452 23 R N 0.029 120.560 120.500 0.053 0.000 2.073 23 R HA -0.159 4.182 4.340 0.001 0.000 0.234 23 R C 2.365 178.699 176.300 0.057 0.000 1.134 23 R CA 1.428 57.551 56.100 0.039 0.000 0.952 23 R CB -1.527 28.783 30.300 0.017 0.000 0.850 23 R HN 0.374 nan 8.270 nan 0.000 0.433 24 Y N 1.857 122.143 120.300 -0.024 0.000 2.069 24 Y HA -0.291 4.259 4.550 0.000 0.000 0.278 24 Y C 2.157 178.111 175.900 0.090 0.000 1.175 24 Y CA 2.419 60.529 58.100 0.017 0.000 1.134 24 Y CB -0.710 37.769 38.460 0.033 0.000 0.965 24 Y HN 0.009 nan 8.280 nan 0.000 0.498 25 T N -0.303 114.203 114.554 -0.080 0.000 2.708 25 T HA -0.171 4.180 4.350 0.001 0.000 0.266 25 T C 1.757 176.390 174.700 -0.112 0.000 1.037 25 T CA 2.144 64.147 62.100 -0.162 0.000 1.146 25 T CB -0.747 68.136 68.868 0.026 0.000 0.865 25 T HN 0.458 nan 8.240 nan 0.000 0.435 26 T N 2.690 117.220 114.554 -0.040 0.000 2.652 26 T HA -0.009 4.341 4.350 0.001 0.000 0.267 26 T C 2.027 176.710 174.700 -0.029 0.000 1.039 26 T CA 1.092 63.174 62.100 -0.030 0.000 1.153 26 T CB -0.585 68.277 68.868 -0.011 0.000 0.863 26 T HN 0.234 nan 8.240 nan 0.000 0.428 27 L N 0.730 121.959 121.223 0.009 0.000 2.083 27 L HA -0.091 4.249 4.340 0.001 0.000 0.209 27 L C 2.904 179.811 176.870 0.063 0.000 1.083 27 L CA 0.956 55.847 54.840 0.084 0.000 0.752 27 L CB -0.637 41.545 42.059 0.205 0.000 0.899 27 L HN 0.224 nan 8.230 nan 0.000 0.433 28 S N -0.373 115.323 115.700 -0.007 0.000 2.368 28 S HA -0.186 4.285 4.470 0.001 0.000 0.225 28 S C 1.860 176.381 174.600 -0.132 0.000 1.030 28 S CA 1.265 59.392 58.200 -0.122 0.000 0.999 28 S CB -0.161 62.856 63.200 -0.306 0.000 0.844 28 S HN 0.441 nan 8.310 nan 0.000 0.459 29 E N 0.986 121.122 120.200 -0.107 0.000 2.085 29 E HA -0.202 4.149 4.350 0.001 0.000 0.194 29 E C 2.361 178.926 176.600 -0.058 0.000 0.994 29 E CA 1.118 57.477 56.400 -0.069 0.000 0.801 29 E CB -0.160 29.513 29.700 -0.044 0.000 0.743 29 E HN 0.563 nan 8.360 nan 0.000 0.453 30 Q N 0.288 120.048 119.800 -0.067 0.000 2.084 30 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 30 Q C 2.302 178.267 176.000 -0.058 0.000 0.978 30 Q CA 1.088 56.853 55.803 -0.064 0.000 0.844 30 Q CB -0.098 28.599 28.738 -0.067 0.000 0.898 30 Q HN 0.335 nan 8.270 nan 0.000 0.426 31 I N 0.475 120.979 120.570 -0.109 0.000 2.179 31 I HA -0.242 3.928 4.170 0.001 0.000 0.242 31 I C 2.412 178.363 176.117 -0.277 0.000 1.088 31 I CA 1.177 62.370 61.300 -0.178 0.000 1.357 31 I CB -0.443 37.426 38.000 -0.218 0.000 1.051 31 I HN 0.164 nan 8.210 nan 0.000 0.409 32 V N -1.871 117.838 119.914 -0.341 0.000 2.591 32 V HA -0.209 3.912 4.120 0.001 0.000 0.249 32 V C 2.363 177.879 176.094 -0.964 0.000 1.053 32 V CA 0.976 62.867 62.300 -0.681 0.000 1.068 32 V CB -1.147 30.303 31.823 -0.622 0.000 0.689 32 V HN 0.351 nan 8.190 nan 0.000 0.462 33 F N 1.933 121.541 119.950 -0.570 0.000 2.120 33 F HA -0.203 4.324 4.527 0.001 0.000 0.300 33 F C 2.751 178.352 175.800 -0.332 0.000 1.095 33 F CA 2.275 60.063 58.000 -0.354 0.000 1.249 33 F CB -0.442 38.462 39.000 -0.161 0.000 0.995 33 F HN 0.246 nan 8.300 nan 0.000 0.480 34 S N -0.006 115.624 115.700 -0.117 0.000 2.368 34 S HA -0.175 4.296 4.470 0.001 0.000 0.224 34 S C 2.028 176.453 174.600 -0.292 0.000 1.029 34 S CA 1.199 59.316 58.200 -0.137 0.000 0.988 34 S CB -0.724 62.432 63.200 -0.074 0.000 0.838 34 S HN 0.421 nan 8.310 nan 0.000 0.462 35 L N 1.126 122.079 121.223 -0.449 0.000 2.013 35 L HA -0.101 4.239 4.340 0.001 0.000 0.212 35 L C 1.905 178.465 176.870 -0.516 0.000 1.073 35 L CA 2.054 56.605 54.840 -0.481 0.000 0.753 35 L CB -1.174 40.479 42.059 -0.676 0.000 0.890 35 L HN 0.390 nan 8.230 nan 0.000 0.432 36 Y N 0.310 120.185 120.300 -0.709 0.000 2.403 36 Y HA -0.119 4.432 4.550 0.000 0.000 0.291 36 Y C 2.484 178.176 175.900 -0.346 0.000 1.143 36 Y CA 0.967 58.558 58.100 -0.848 0.000 1.257 36 Y CB -0.887 37.164 38.460 -0.683 0.000 0.984 36 Y HN 0.433 nan 8.280 nan 0.000 0.550 37 E N -0.292 119.802 120.200 -0.178 0.000 2.435 37 E HA -0.052 4.299 4.350 0.001 0.000 0.195 37 E C 0.320 176.921 176.600 0.001 0.000 1.029 37 E CA 0.022 56.366 56.400 -0.094 0.000 0.865 37 E CB 0.108 29.715 29.700 -0.153 0.000 0.833 37 E HN 0.340 nan 8.360 nan 0.000 0.510 38 Q N 1.124 120.943 119.800 0.031 0.000 2.327 38 Q HA 0.034 4.375 4.340 0.001 0.000 0.254 38 Q C 0.794 176.869 176.000 0.126 0.000 0.952 38 Q CA 0.266 56.109 55.803 0.067 0.000 0.884 38 Q CB 1.386 30.165 28.738 0.068 0.000 1.224 38 Q HN 0.046 nan 8.270 nan 0.000 0.422 39 K N 2.491 122.939 120.400 0.079 0.000 2.044 39 K HA -0.255 4.065 4.320 0.001 0.000 0.210 39 K C 0.935 177.585 176.600 0.083 0.000 1.049 39 K CA 2.053 58.382 56.287 0.070 0.000 0.927 39 K CB 0.310 32.834 32.500 0.040 0.000 0.713 39 K HN 0.491 nan 8.250 nan 0.000 0.443 40 E N 0.063 120.317 120.200 0.090 0.000 2.160 40 E HA -0.209 4.141 4.350 0.001 0.000 0.195 40 E C 1.562 178.230 176.600 0.114 0.000 0.991 40 E CA 1.367 57.818 56.400 0.085 0.000 0.810 40 E CB -0.403 29.350 29.700 0.088 0.000 0.742 40 E HN 0.507 nan 8.360 nan 0.000 0.466 41 W N 1.511 122.817 121.300 0.009 0.000 2.378 41 W HA -0.094 4.566 4.660 0.001 0.000 0.313 41 W C 2.179 178.707 176.519 0.014 0.000 1.197 41 W CA 1.742 59.101 57.345 0.023 0.000 1.304 41 W CB -0.464 29.026 29.460 0.051 0.000 1.148 41 W HN 0.163 nan 8.180 nan 0.000 0.494 42 A N 0.847 123.767 122.820 0.167 0.000 1.948 42 A HA -0.257 4.064 4.320 0.001 0.000 0.220 42 A C 1.831 179.365 177.584 -0.083 0.000 1.177 42 A CA 2.097 54.165 52.037 0.051 0.000 0.636 42 A CB -0.845 18.222 19.000 0.111 0.000 0.815 42 A HN 0.551 nan 8.150 nan 0.000 0.449 43 E N -0.591 119.571 120.200 -0.062 0.000 2.400 43 E HA 0.285 4.635 4.350 0.001 0.000 0.195 43 E C 0.724 177.262 176.600 -0.103 0.000 1.012 43 E CA 0.120 56.481 56.400 -0.065 0.000 0.875 43 E CB 0.028 29.713 29.700 -0.026 0.000 0.859 43 E HN 0.568 nan 8.360 nan 0.000 0.498 44 A N 1.486 124.212 122.820 -0.157 0.000 2.450 44 A HA 0.065 4.385 4.320 0.001 0.000 0.255 44 A C 0.627 178.087 177.584 -0.207 0.000 1.096 44 A CA 0.073 52.010 52.037 -0.167 0.000 0.778 44 A CB 0.392 19.279 19.000 -0.189 0.000 1.031 44 A HN 0.044 nan 8.150 nan 0.000 0.494 45 K N 0.575 120.896 120.400 -0.132 0.000 2.308 45 K HA 0.103 4.423 4.320 0.001 0.000 0.197 45 K C -0.249 176.291 176.600 -0.100 0.000 1.049 45 K CA 0.908 57.126 56.287 -0.115 0.000 0.991 45 K CB 0.542 33.000 32.500 -0.069 0.000 0.836 45 K HN 0.648 nan 8.250 nan 0.000 0.500 46 T N 1.558 116.063 114.554 -0.081 0.000 2.841 46 T HA 0.471 4.821 4.350 0.001 0.000 0.285 46 T C -0.673 173.990 174.700 -0.062 0.000 0.991 46 T CA -0.616 61.453 62.100 -0.051 0.000 0.966 46 T CB 1.625 70.489 68.868 -0.007 0.000 0.962 46 T HN -0.060 nan 8.240 nan 0.000 0.438 47 I N 2.197 122.726 120.570 -0.069 0.000 2.509 47 I HA 0.562 4.733 4.170 0.001 0.000 0.293 47 I C 0.646 176.754 176.117 -0.015 0.000 1.020 47 I CA -0.819 60.448 61.300 -0.056 0.000 1.088 47 I CB 1.990 39.931 38.000 -0.099 0.000 1.267 47 I HN 0.736 nan 8.210 nan 0.000 0.430 48 G N 6.099 114.871 108.800 -0.045 0.000 2.356 48 G HA2 0.730 4.690 3.960 0.001 0.000 0.322 48 G HA3 0.730 4.690 3.960 0.001 0.000 0.322 48 G C -1.058 173.883 174.900 0.069 0.000 1.125 48 G CA -0.369 44.705 45.100 -0.042 0.000 0.885 48 G HN 0.591 nan 8.290 nan 0.000 0.467 49 I N 0.638 121.321 120.570 0.189 0.000 3.066 49 I HA 0.581 4.752 4.170 0.001 0.000 0.307 49 I C -0.031 176.178 176.117 0.153 0.000 1.366 49 I CA -0.848 60.537 61.300 0.141 0.000 0.972 49 I CB 2.590 40.633 38.000 0.071 0.000 1.307 49 I HN 0.701 nan 8.210 nan 0.000 0.470 50 T N 2.783 117.391 114.554 0.089 0.000 2.952 50 T HA 0.640 4.990 4.350 0.001 0.000 0.286 50 T C -0.555 174.122 174.700 -0.039 0.000 1.024 50 T CA -0.773 61.353 62.100 0.044 0.000 1.029 50 T CB 1.411 70.323 68.868 0.073 0.000 1.094 50 T HN 0.406 nan 8.240 nan 0.000 0.515 51 L N 2.866 124.049 121.223 -0.067 0.000 2.265 51 L HA 0.401 4.741 4.340 0.001 0.000 0.288 51 L C 0.959 177.832 176.870 0.005 0.000 1.058 51 L CA -0.755 53.990 54.840 -0.158 0.000 0.809 51 L CB 1.134 43.108 42.059 -0.142 0.000 1.179 51 L HN 0.919 nan 8.230 nan 0.000 0.429 52 S N 3.485 119.229 115.700 0.073 0.000 2.585 52 S HA 0.653 5.123 4.470 0.001 0.000 0.273 52 S C -0.233 174.487 174.600 0.200 0.000 1.339 52 S CA -0.692 57.604 58.200 0.161 0.000 1.028 52 S CB 1.148 64.468 63.200 0.200 0.000 0.906 52 S HN 0.536 nan 8.310 nan 0.000 0.528 53 M N 1.112 120.788 119.600 0.126 0.000 2.690 53 M HA 0.398 4.878 4.480 0.001 0.000 0.302 53 M C 0.437 176.774 176.300 0.061 0.000 1.234 53 M CA -0.683 54.657 55.300 0.067 0.000 0.853 53 M CB 1.950 34.551 32.600 0.001 0.000 1.748 53 M HN 1.058 nan 8.290 nan 0.000 0.469 54 E N 0.671 120.871 120.200 0.000 0.000 3.484 54 E HA -0.330 4.021 4.350 0.001 0.000 0.416 54 E C -0.169 176.395 176.600 -0.060 0.000 1.593 54 E CA 2.215 58.595 56.400 -0.034 0.000 1.570 54 E CB -0.906 28.790 29.700 -0.006 0.000 1.551 54 E HN 0.736 nan 8.360 nan 0.000 0.437 55 N N 2.145 120.858 118.700 0.021 0.000 2.235 55 N HA 0.095 4.835 4.740 0.001 0.000 0.209 55 N C -0.696 175.111 175.510 0.495 0.000 1.122 55 N CA 0.776 53.866 53.050 0.067 0.000 0.845 55 N CB -0.115 38.407 38.487 0.059 0.000 1.004 55 N HN 0.522 nan 8.380 nan 0.000 0.499 56 E N -0.009 120.431 120.200 0.400 0.000 2.418 56 E HA 0.075 4.425 4.350 0.001 0.000 0.261 56 E C -0.012 176.811 176.600 0.372 0.000 1.070 56 E CA -0.377 56.255 56.400 0.386 0.000 0.931 56 E CB 1.204 31.057 29.700 0.255 0.000 0.954 56 E HN -0.242 nan 8.360 nan 0.000 0.439 57 V N 2.614 122.552 119.914 0.040 0.000 2.644 57 V HA -0.184 3.936 4.120 0.001 0.000 0.303 57 V C 0.670 176.781 176.094 0.029 0.000 1.058 57 V CA 0.547 62.772 62.300 -0.126 0.000 1.228 57 V CB -0.669 30.915 31.823 -0.398 0.000 0.861 57 V HN 0.661 nan 8.190 nan 0.000 0.484 58 N N 4.383 123.102 118.700 0.033 0.000 2.420 58 N HA 0.063 4.804 4.740 0.001 0.000 0.262 58 N C 1.060 176.617 175.510 0.079 0.000 1.144 58 N CA 0.532 53.662 53.050 0.133 0.000 0.952 58 N CB 1.315 39.862 38.487 0.101 0.000 1.081 58 N HN 0.818 nan 8.380 nan 0.000 0.480 59 T N 0.680 115.298 114.554 0.107 0.000 3.060 59 T HA 0.046 4.396 4.350 0.001 0.000 0.249 59 T C 1.372 176.065 174.700 -0.011 0.000 1.079 59 T CA 0.279 62.384 62.100 0.008 0.000 1.013 59 T CB -0.408 68.425 68.868 -0.057 0.000 0.975 59 T HN 0.402 nan 8.240 nan 0.000 0.518 60 Y N 2.717 123.027 120.300 0.016 0.000 2.145 60 Y HA 0.073 4.624 4.550 0.001 0.000 0.286 60 Y C -0.435 175.514 175.900 0.081 0.000 1.145 60 Y CA 1.048 59.161 58.100 0.023 0.000 1.148 60 Y CB -1.587 36.815 38.460 -0.097 0.000 0.981 60 Y HN 0.311 nan 8.280 nan 0.000 0.507 61 P HA -0.137 nan 4.420 nan 0.000 0.220 61 P C 1.342 178.730 177.300 0.148 0.000 1.148 61 P CA 1.563 64.763 63.100 0.166 0.000 0.803 61 P CB -0.095 31.689 31.700 0.141 0.000 0.782 62 I N -1.164 119.480 120.570 0.123 0.000 2.179 62 I HA -0.223 3.948 4.170 0.001 0.000 0.242 62 I C 2.283 178.463 176.117 0.105 0.000 1.088 62 I CA 1.454 62.849 61.300 0.159 0.000 1.357 62 I CB -0.607 37.443 38.000 0.084 0.000 1.051 62 I HN -0.127 nan 8.210 nan 0.000 0.409 63 I N 0.657 121.178 120.570 -0.082 0.000 2.226 63 I HA -0.271 3.899 4.170 0.001 0.000 0.245 63 I C 2.475 178.164 176.117 -0.714 0.000 1.100 63 I CA 1.551 62.585 61.300 -0.443 0.000 1.374 63 I CB -0.388 37.298 38.000 -0.524 0.000 1.057 63 I HN 0.257 nan 8.210 nan 0.000 0.413 64 E N 0.633 120.638 120.200 -0.325 0.000 2.077 64 E HA -0.277 4.073 4.350 0.001 0.000 0.193 64 E C 2.071 178.694 176.600 0.037 0.000 0.989 64 E CA 1.111 57.466 56.400 -0.075 0.000 0.800 64 E CB -0.039 29.757 29.700 0.160 0.000 0.746 64 E HN 0.221 nan 8.360 nan 0.000 0.452 65 K N 1.227 121.640 120.400 0.021 0.000 2.032 65 K HA -0.165 4.155 4.320 0.001 0.000 0.209 65 K C 1.934 178.595 176.600 0.102 0.000 1.048 65 K CA 1.510 57.790 56.287 -0.011 0.000 0.927 65 K CB -0.403 31.930 32.500 -0.278 0.000 0.712 65 K HN 0.111 nan 8.250 nan 0.000 0.441 66 A N 0.143 123.057 122.820 0.157 0.000 1.883 66 A HA -0.175 4.146 4.320 0.001 0.000 0.217 66 A C 1.985 179.615 177.584 0.077 0.000 1.186 66 A CA 1.695 53.760 52.037 0.047 0.000 0.624 66 A CB -1.095 17.869 19.000 -0.060 0.000 0.822 66 A HN 0.532 nan 8.150 nan 0.000 0.444 67 W N -0.019 121.285 121.300 0.006 0.000 2.338 67 W HA -0.109 4.551 4.660 0.000 0.000 0.304 67 W C 2.201 178.706 176.519 -0.024 0.000 1.212 67 W CA 1.537 58.864 57.345 -0.030 0.000 1.264 67 W CB -0.908 28.522 29.460 -0.050 0.000 1.142 67 W HN 0.385 nan 8.180 nan 0.000 0.512 68 K N 0.793 121.331 120.400 0.229 0.000 2.147 68 K HA -0.169 4.152 4.320 0.001 0.000 0.205 68 K C 1.486 178.128 176.600 0.071 0.000 1.049 68 K CA 1.503 57.864 56.287 0.125 0.000 0.936 68 K CB -0.236 32.316 32.500 0.088 0.000 0.722 68 K HN 0.065 nan 8.250 nan 0.000 0.446 69 E N -1.189 119.045 120.200 0.058 0.000 2.465 69 E HA 0.103 4.453 4.350 0.001 0.000 0.191 69 E C 0.413 177.011 176.600 -0.004 0.000 1.053 69 E CA 0.363 56.773 56.400 0.016 0.000 0.869 69 E CB 0.379 30.083 29.700 0.007 0.000 0.977 69 E HN 0.518 nan 8.360 nan 0.000 0.483 70 G N 2.454 111.271 108.800 0.028 0.000 2.153 70 G HA2 -0.323 3.638 3.960 0.001 0.000 0.252 70 G HA3 -0.323 3.638 3.960 0.001 0.000 0.252 70 G C 0.046 174.944 174.900 -0.004 0.000 0.994 70 G CA 0.319 45.428 45.100 0.016 0.000 0.698 70 G HN 0.181 nan 8.290 nan 0.000 0.521 71 K N -0.202 120.186 120.400 -0.020 0.000 2.154 71 K HA 0.450 4.771 4.320 0.001 0.000 0.264 71 K C 0.725 177.348 176.600 0.038 0.000 1.008 71 K CA -0.750 55.499 56.287 -0.063 0.000 0.937 71 K CB 1.108 33.480 32.500 -0.213 0.000 1.002 71 K HN 0.285 nan 8.250 nan 0.000 0.469 72 R N 1.673 122.184 120.500 0.019 0.000 2.340 72 R HA 0.164 4.504 4.340 0.001 0.000 0.300 72 R C -0.997 175.348 176.300 0.075 0.000 1.069 72 R CA -0.368 55.777 56.100 0.074 0.000 0.984 72 R CB 0.625 30.949 30.300 0.041 0.000 1.003 72 R HN 0.309 nan 8.270 nan 0.000 0.459 73 V N 6.405 126.419 119.914 0.166 0.000 2.398 73 V HA 0.325 4.445 4.120 0.001 0.000 0.286 73 V C -0.220 175.963 176.094 0.148 0.000 1.026 73 V CA -0.602 61.768 62.300 0.116 0.000 0.868 73 V CB 1.466 33.320 31.823 0.051 0.000 0.982 73 V HN 0.666 nan 8.190 nan 0.000 0.443 74 V N 4.328 124.322 119.914 0.133 0.000 2.628 74 V HA 0.962 5.083 4.120 0.001 0.000 0.306 74 V C -0.434 175.821 176.094 0.268 0.000 1.045 74 V CA -0.730 61.686 62.300 0.194 0.000 0.905 74 V CB 1.806 33.758 31.823 0.215 0.000 0.997 74 V HN 0.799 nan 8.190 nan 0.000 0.436 75 V N 0.874 120.908 119.914 0.199 0.000 2.876 75 V HA 0.852 4.972 4.120 0.001 0.000 0.312 75 V C -2.830 173.129 176.094 -0.225 0.000 1.085 75 V CA -2.323 60.020 62.300 0.072 0.000 0.945 75 V CB 2.050 33.895 31.823 0.037 0.000 1.017 75 V HN 0.844 nan 8.190 nan 0.000 0.428 76 P HA 0.405 nan 4.420 nan 0.000 0.284 76 P C -1.358 175.655 177.300 -0.478 0.000 1.253 76 P CA -0.429 62.109 63.100 -0.935 0.000 0.800 76 P CB 1.466 32.467 31.700 -1.164 0.000 0.961 77 K N 2.498 122.648 120.400 -0.416 0.000 2.358 77 K HA 0.435 4.755 4.320 0.001 0.000 0.260 77 K C -0.730 175.694 176.600 -0.293 0.000 0.956 77 K CA -0.521 55.608 56.287 -0.264 0.000 0.834 77 K CB 0.606 33.014 32.500 -0.152 0.000 1.102 77 K HN 0.455 nan 8.250 nan 0.000 0.431 78 C N 2.007 121.123 119.300 -0.308 0.000 2.365 78 C HA 0.434 4.894 4.460 0.001 0.000 0.374 78 C C 0.124 175.049 174.990 -0.109 0.000 1.318 78 C CA -0.771 58.049 59.018 -0.329 0.000 2.239 78 C CB 0.550 27.896 27.740 -0.657 0.000 2.144 78 C HN 0.844 nan 8.230 nan 0.000 0.581 79 N N -0.055 118.666 118.700 0.035 0.000 2.648 79 N HA 0.166 4.906 4.740 0.001 0.000 0.261 79 N C 0.469 176.068 175.510 0.149 0.000 1.138 79 N CA -0.211 52.883 53.050 0.073 0.000 0.804 79 N CB 0.591 39.118 38.487 0.067 0.000 1.237 79 N HN 0.542 nan 8.380 nan 0.000 0.532 80 K N 1.007 121.472 120.400 0.108 0.000 2.127 80 K HA -0.195 4.126 4.320 0.001 0.000 0.208 80 K C 0.650 177.275 176.600 0.040 0.000 1.047 80 K CA 1.761 58.109 56.287 0.101 0.000 0.927 80 K CB 0.371 32.882 32.500 0.017 0.000 0.716 80 K HN 0.484 nan 8.250 nan 0.000 0.450 81 E N -0.897 119.315 120.200 0.020 0.000 2.216 81 E HA -0.095 4.256 4.350 0.001 0.000 0.192 81 E C 1.671 178.270 176.600 -0.002 0.000 0.988 81 E CA 1.534 57.934 56.400 -0.000 0.000 0.834 81 E CB 0.197 29.894 29.700 -0.005 0.000 0.772 81 E HN 0.420 nan 8.360 nan 0.000 0.479 82 T N -2.771 111.794 114.554 0.017 0.000 3.004 82 T HA 0.162 4.512 4.350 0.001 0.000 0.266 82 T C 0.026 174.730 174.700 0.007 0.000 0.986 82 T CA -0.544 61.562 62.100 0.010 0.000 0.902 82 T CB 0.004 68.886 68.868 0.022 0.000 1.118 82 T HN 0.049 nan 8.240 nan 0.000 0.522 83 R N 1.703 122.218 120.500 0.026 0.000 3.079 83 R HA -0.113 4.228 4.340 0.001 0.000 0.254 83 R C -1.032 175.333 176.300 0.108 0.000 0.900 83 R CA 0.770 56.846 56.100 -0.039 0.000 0.641 83 R CB -3.157 26.962 30.300 -0.302 0.000 1.307 83 R HN 0.593 nan 8.270 nan 0.000 0.477 84 T N -0.009 114.688 114.554 0.238 0.000 2.903 84 T HA 0.675 5.025 4.350 0.001 0.000 0.299 84 T C 0.040 174.834 174.700 0.157 0.000 1.093 84 T CA -0.983 61.232 62.100 0.192 0.000 1.002 84 T CB 2.418 71.357 68.868 0.118 0.000 1.127 84 T HN 0.227 nan 8.240 nan 0.000 0.488 85 M N 2.078 121.745 119.600 0.112 0.000 2.243 85 M HA 0.481 4.961 4.480 0.001 0.000 0.324 85 M C -0.110 176.178 176.300 -0.019 0.000 1.031 85 M CA -0.641 54.598 55.300 -0.101 0.000 0.949 85 M CB 2.079 34.489 32.600 -0.317 0.000 1.615 85 M HN 0.665 nan 8.290 nan 0.000 0.430 86 S N 2.226 117.842 115.700 -0.140 0.000 2.585 86 S HA 0.719 5.190 4.470 0.001 0.000 0.277 86 S C -1.254 173.210 174.600 -0.226 0.000 1.241 86 S CA -0.409 57.765 58.200 -0.043 0.000 1.041 86 S CB 0.600 63.768 63.200 -0.053 0.000 0.987 86 S HN 0.443 nan 8.310 nan 0.000 0.512 87 F N 2.848 122.780 119.950 -0.030 0.000 2.507 87 F HA 0.571 5.098 4.527 -0.000 0.000 0.325 87 F C 0.567 176.366 175.800 -0.002 0.000 1.116 87 F CA -0.639 57.334 58.000 -0.047 0.000 0.930 87 F CB 1.772 40.737 39.000 -0.058 0.000 1.146 87 F HN 0.419 nan 8.300 nan 0.000 0.447 88 R N 1.777 122.343 120.500 0.111 0.000 2.686 88 R HA 0.356 4.697 4.340 0.001 0.000 0.286 88 R C -1.028 175.334 176.300 0.104 0.000 0.969 88 R CA -1.180 54.974 56.100 0.089 0.000 0.898 88 R CB 2.383 32.704 30.300 0.036 0.000 1.183 88 R HN 0.612 nan 8.270 nan 0.000 0.456 89 Q N 3.385 123.241 119.800 0.094 0.000 2.313 89 Q HA 0.269 4.609 4.340 0.001 0.000 0.266 89 Q C -0.597 175.459 176.000 0.094 0.000 0.989 89 Q CA -0.148 55.714 55.803 0.099 0.000 0.890 89 Q CB 0.591 29.372 28.738 0.073 0.000 1.200 89 Q HN 0.584 nan 8.270 nan 0.000 0.396 90 I N 0.315 120.974 120.570 0.147 0.000 2.569 90 I HA 0.437 4.608 4.170 0.001 0.000 0.296 90 I C -0.242 175.967 176.117 0.152 0.000 1.028 90 I CA -0.605 60.786 61.300 0.152 0.000 1.082 90 I CB 2.404 40.537 38.000 0.221 0.000 1.264 90 I HN 0.419 nan 8.210 nan 0.000 0.429 91 S N 3.067 118.666 115.700 -0.167 0.000 2.526 91 S HA 0.252 4.722 4.470 0.001 0.000 0.220 91 S C 0.194 174.034 174.600 -1.266 0.000 1.017 91 S CA -0.097 57.691 58.200 -0.687 0.000 0.930 91 S CB -0.132 62.801 63.200 -0.446 0.000 0.856 91 S HN 0.811 nan 8.310 nan 0.000 0.497 92 N N -0.752 117.523 118.700 -0.710 0.000 2.598 92 N HA 0.219 4.959 4.740 0.001 0.000 0.263 92 N C -0.977 174.454 175.510 -0.133 0.000 1.254 92 N CA -0.331 52.367 53.050 -0.587 0.000 0.863 92 N CB 0.518 38.804 38.487 -0.334 0.000 1.586 92 N HN -0.110 nan 8.380 nan 0.000 0.491 93 F N 0.617 120.721 119.950 0.256 0.000 2.604 93 F HA 0.001 4.529 4.527 0.000 0.000 0.298 93 F C 1.994 177.883 175.800 0.149 0.000 1.131 93 F CA 0.419 58.577 58.000 0.264 0.000 1.457 93 F CB -0.135 39.054 39.000 0.315 0.000 1.095 93 F HN 0.541 nan 8.300 nan 0.000 0.574 94 D N -0.152 120.383 120.400 0.225 0.000 2.378 94 D HA -0.155 4.485 4.640 0.001 0.000 0.227 94 D C 1.322 177.680 176.300 0.096 0.000 1.012 94 D CA 0.672 54.754 54.000 0.136 0.000 0.905 94 D CB -0.649 40.203 40.800 0.085 0.000 0.895 94 D HN 0.347 nan 8.370 nan 0.000 0.532 95 Q N -0.352 119.508 119.800 0.100 0.000 2.403 95 Q HA 0.236 4.577 4.340 0.001 0.000 0.203 95 Q C 0.214 176.274 176.000 0.100 0.000 0.932 95 Q CA 0.002 55.850 55.803 0.075 0.000 0.945 95 Q CB 0.578 29.345 28.738 0.049 0.000 1.045 95 Q HN 0.354 nan 8.270 nan 0.000 0.511 96 L N 1.774 123.085 121.223 0.146 0.000 2.325 96 L HA 0.299 4.639 4.340 0.001 0.000 0.279 96 L C 0.145 177.072 176.870 0.096 0.000 1.054 96 L CA -0.580 54.340 54.840 0.133 0.000 0.804 96 L CB 1.170 43.346 42.059 0.195 0.000 1.200 96 L HN 0.121 nan 8.230 nan 0.000 0.436 97 E N 0.570 120.810 120.200 0.068 0.000 2.244 97 E HA 0.427 4.777 4.350 0.001 0.000 0.266 97 E C -1.251 175.377 176.600 0.046 0.000 0.914 97 E CA -0.877 55.554 56.400 0.052 0.000 0.794 97 E CB 1.753 31.476 29.700 0.038 0.000 1.210 97 E HN 0.312 nan 8.360 nan 0.000 0.414 98 T N 2.058 116.635 114.554 0.039 0.000 2.794 98 T HA 0.138 4.489 4.350 0.001 0.000 0.304 98 T C 1.063 175.786 174.700 0.039 0.000 0.973 98 T CA -0.413 61.705 62.100 0.030 0.000 0.972 98 T CB 0.660 69.537 68.868 0.015 0.000 0.952 98 T HN 0.496 nan 8.240 nan 0.000 0.509 99 V N 1.406 121.352 119.914 0.054 0.000 2.788 99 V HA 0.314 4.434 4.120 0.001 0.000 0.251 99 V C 0.139 176.328 176.094 0.158 0.000 1.068 99 V CA 0.554 62.901 62.300 0.079 0.000 1.090 99 V CB -0.645 31.213 31.823 0.058 0.000 0.710 99 V HN 0.724 nan 8.190 nan 0.000 0.467 100 Y N -0.065 120.227 120.300 -0.013 0.000 2.357 100 Y HA 0.504 5.055 4.550 0.001 0.000 0.319 100 Y C 0.012 175.903 175.900 -0.015 0.000 1.225 100 Y CA -1.381 56.711 58.100 -0.013 0.000 1.095 100 Y CB 0.876 39.328 38.460 -0.014 0.000 1.302 100 Y HN 0.136 nan 8.280 nan 0.000 0.429 101 M N 2.025 121.311 119.600 -0.523 0.000 7.319 101 M HA -0.423 4.057 4.480 0.001 0.000 0.297 101 M C 0.019 176.178 176.300 -0.235 0.000 0.480 101 M CA 2.158 57.165 55.300 -0.487 0.000 1.311 101 M CB -1.428 30.720 32.600 -0.754 0.000 0.421 101 M HN 0.837 nan 8.290 nan 0.000 0.598 102 N N 1.010 119.588 118.700 -0.203 0.000 2.204 102 N HA 0.271 5.012 4.740 0.001 0.000 0.219 102 N C -0.304 175.169 175.510 -0.061 0.000 1.151 102 N CA -0.092 52.893 53.050 -0.107 0.000 0.867 102 N CB 0.522 38.950 38.487 -0.098 0.000 1.043 102 N HN 0.280 nan 8.380 nan 0.000 0.516 103 L N 2.120 123.308 121.223 -0.058 0.000 2.313 103 L HA 0.251 4.591 4.340 0.001 0.000 0.282 103 L C -0.073 176.805 176.870 0.013 0.000 1.092 103 L CA -0.142 54.692 54.840 -0.009 0.000 0.831 103 L CB 0.142 42.221 42.059 0.033 0.000 1.159 103 L HN -0.076 nan 8.230 nan 0.000 0.442 104 R N 4.843 125.355 120.500 0.021 0.000 2.393 104 R HA 0.587 4.927 4.340 0.001 0.000 0.310 104 R C -0.810 175.500 176.300 0.018 0.000 0.968 104 R CA -0.554 55.569 56.100 0.039 0.000 0.867 104 R CB 1.589 31.937 30.300 0.079 0.000 1.124 104 R HN 0.639 nan 8.270 nan 0.000 0.450 105 E N 3.118 123.327 120.200 0.015 0.000 2.317 105 E HA 0.324 4.675 4.350 0.001 0.000 0.270 105 E C -2.515 174.091 176.600 0.011 0.000 0.885 105 E CA -2.417 53.974 56.400 -0.015 0.000 0.760 105 E CB 2.595 32.269 29.700 -0.043 0.000 1.227 105 E HN 0.288 nan 8.360 nan 0.000 0.434 106 P HA 0.023 nan 4.420 nan 0.000 0.265 106 P C -0.285 177.025 177.300 0.017 0.000 1.193 106 P CA 0.414 63.530 63.100 0.026 0.000 0.765 106 P CB 0.441 32.150 31.700 0.015 0.000 0.823 107 I N 5.966 126.554 120.570 0.030 0.000 2.436 107 I HA 0.027 4.198 4.170 0.001 0.000 0.289 107 I C -1.150 174.976 176.117 0.015 0.000 1.083 107 I CA -1.843 59.470 61.300 0.022 0.000 1.372 107 I CB 0.551 38.568 38.000 0.028 0.000 1.408 107 I HN 0.213 nan 8.210 nan 0.000 0.516 108 P HA -0.242 nan 4.420 nan 0.000 0.216 108 P C 1.331 178.636 177.300 0.009 0.000 1.154 108 P CA 1.316 64.421 63.100 0.007 0.000 0.865 108 P CB 0.270 31.972 31.700 0.004 0.000 0.789 109 A N -1.640 121.185 122.820 0.009 0.000 2.119 109 A HA -0.031 4.290 4.320 0.001 0.000 0.217 109 A C 1.862 179.450 177.584 0.007 0.000 1.153 109 A CA 1.070 53.112 52.037 0.008 0.000 0.692 109 A CB -1.160 17.845 19.000 0.007 0.000 0.799 109 A HN 0.180 nan 8.150 nan 0.000 0.458 110 L N -0.300 120.929 121.223 0.009 0.000 2.766 110 L HA 0.163 4.503 4.340 0.001 0.000 0.242 110 L C 0.333 177.207 176.870 0.007 0.000 1.136 110 L CA 0.477 55.321 54.840 0.006 0.000 0.933 110 L CB 0.537 42.601 42.059 0.009 0.000 1.241 110 L HN 0.399 nan 8.230 nan 0.000 0.522 111 T N -3.356 111.206 114.554 0.013 0.000 2.921 111 T HA 0.432 4.782 4.350 0.001 0.000 0.297 111 T C -0.567 174.147 174.700 0.023 0.000 1.013 111 T CA -0.798 61.314 62.100 0.020 0.000 0.990 111 T CB 1.857 70.743 68.868 0.030 0.000 1.023 111 T HN 0.004 nan 8.240 nan 0.000 0.447 112 E N 1.962 122.179 120.200 0.028 0.000 2.289 112 E HA 0.217 4.568 4.350 0.001 0.000 0.278 112 E C -0.133 176.495 176.600 0.048 0.000 1.032 112 E CA -0.647 55.772 56.400 0.032 0.000 0.854 112 E CB 1.372 31.088 29.700 0.028 0.000 1.046 112 E HN 0.723 nan 8.360 nan 0.000 0.409 113 E N 2.580 122.809 120.200 0.049 0.000 2.344 113 E HA 0.118 4.468 4.350 0.001 0.000 0.270 113 E C -1.114 175.535 176.600 0.082 0.000 1.021 113 E CA -0.320 56.122 56.400 0.069 0.000 0.887 113 E CB 0.806 30.543 29.700 0.061 0.000 0.997 113 E HN 0.177 nan 8.360 nan 0.000 0.429 114 V N 5.159 125.142 119.914 0.116 0.000 2.448 114 V HA 0.182 4.302 4.120 0.001 0.000 0.295 114 V C -0.128 176.049 176.094 0.139 0.000 1.025 114 V CA -1.095 61.271 62.300 0.111 0.000 0.859 114 V CB 1.580 33.468 31.823 0.108 0.000 0.988 114 V HN 0.702 nan 8.190 nan 0.000 0.431 115 N N 2.641 121.406 118.700 0.108 0.000 2.479 115 N HA 0.261 5.002 4.740 0.001 0.000 0.257 115 N C 1.280 176.872 175.510 0.136 0.000 1.232 115 N CA 0.523 53.642 53.050 0.116 0.000 0.920 115 N CB 1.419 39.948 38.487 0.070 0.000 1.105 115 N HN 0.798 nan 8.380 nan 0.000 0.444 116 A N 1.892 124.813 122.820 0.168 0.000 1.927 116 A HA -0.240 4.081 4.320 0.001 0.000 0.220 116 A C 1.292 178.986 177.584 0.182 0.000 1.185 116 A CA 2.078 54.251 52.037 0.226 0.000 0.639 116 A CB -0.564 18.519 19.000 0.139 0.000 0.820 116 A HN 0.817 nan 8.150 nan 0.000 0.451 117 D N -0.237 120.206 120.400 0.071 0.000 2.378 117 D HA -0.114 4.526 4.640 0.001 0.000 0.222 117 D C 1.147 177.461 176.300 0.024 0.000 0.980 117 D CA 1.057 55.064 54.000 0.012 0.000 0.907 117 D CB -0.481 40.310 40.800 -0.016 0.000 0.899 117 D HN 0.696 nan 8.370 nan 0.000 0.527 118 E N -0.292 119.943 120.200 0.058 0.000 2.481 118 E HA 0.207 4.558 4.350 0.001 0.000 0.198 118 E C 0.276 176.913 176.600 0.062 0.000 1.027 118 E CA -0.190 56.238 56.400 0.047 0.000 0.900 118 E CB 0.839 30.565 29.700 0.044 0.000 0.993 118 E HN 0.331 nan 8.360 nan 0.000 0.482 119 I N 1.890 122.529 120.570 0.115 0.000 2.315 119 I HA 0.064 4.235 4.170 0.001 0.000 0.291 119 I C 0.694 176.914 176.117 0.171 0.000 1.006 119 I CA -0.385 60.988 61.300 0.122 0.000 1.265 119 I CB 1.302 39.353 38.000 0.085 0.000 1.387 119 I HN -0.149 nan 8.210 nan 0.000 0.475 120 D N 4.840 125.291 120.400 0.085 0.000 2.213 120 D HA 0.061 4.702 4.640 0.001 0.000 0.205 120 D C 0.137 176.507 176.300 0.116 0.000 0.961 120 D CA 1.220 55.257 54.000 0.060 0.000 0.853 120 D CB 0.521 41.318 40.800 -0.005 0.000 0.967 120 D HN 0.197 nan 8.370 nan 0.000 0.496 121 L N 0.744 122.041 121.223 0.122 0.000 2.464 121 L HA 0.287 4.627 4.340 0.001 0.000 0.266 121 L C -1.675 175.238 176.870 0.072 0.000 0.965 121 L CA -0.457 54.460 54.840 0.130 0.000 0.833 121 L CB 2.341 44.442 42.059 0.069 0.000 1.296 121 L HN -0.322 nan 8.230 nan 0.000 0.405 122 Q N 5.563 125.396 119.800 0.054 0.000 2.348 122 Q HA 0.504 4.844 4.340 0.001 0.000 0.265 122 Q C -0.960 175.037 176.000 -0.005 0.000 0.998 122 Q CA -0.313 55.432 55.803 -0.097 0.000 0.831 122 Q CB 2.299 30.830 28.738 -0.345 0.000 1.251 122 Q HN 0.667 nan 8.270 nan 0.000 0.456 123 I N 3.083 123.657 120.570 0.008 0.000 2.291 123 I HA 0.166 4.336 4.170 0.001 0.000 0.292 123 I C -0.061 176.022 176.117 -0.057 0.000 1.064 123 I CA -0.572 60.729 61.300 0.002 0.000 1.269 123 I CB 0.863 38.886 38.000 0.037 0.000 1.418 123 I HN 0.099 nan 8.210 nan 0.000 0.485 124 V N 9.355 129.193 119.914 -0.126 0.000 2.383 124 V HA 0.280 4.401 4.120 0.001 0.000 0.275 124 V C -1.683 174.247 176.094 -0.274 0.000 1.036 124 V CA -1.460 60.631 62.300 -0.349 0.000 0.889 124 V CB 1.022 32.696 31.823 -0.248 0.000 0.985 124 V HN 0.585 nan 8.190 nan 0.000 0.459 125 P HA 0.569 nan 4.420 nan 0.000 0.274 125 P C -0.023 177.247 177.300 -0.051 0.000 1.256 125 P CA 0.097 63.140 63.100 -0.094 0.000 0.795 125 P CB 1.550 33.247 31.700 -0.005 0.000 1.038 126 G N -1.648 107.166 108.800 0.023 0.000 2.328 126 G HA2 0.309 4.269 3.960 0.001 0.000 0.295 126 G HA3 0.309 4.269 3.960 0.001 0.000 0.295 126 G C -0.231 174.475 174.900 -0.324 0.000 1.413 126 G CA -0.472 44.491 45.100 -0.228 0.000 0.817 126 G HN 0.245 nan 8.290 nan 0.000 0.546 127 V N -0.060 119.522 119.914 -0.553 0.000 2.806 127 V HA 0.626 4.746 4.120 0.001 0.000 0.239 127 V C 1.325 177.220 176.094 -0.331 0.000 1.113 127 V CA 1.658 63.726 62.300 -0.388 0.000 1.137 127 V CB 0.230 31.792 31.823 -0.435 0.000 0.865 127 V HN 1.500 nan 8.190 nan 0.000 0.482 128 A N -1.032 121.466 122.820 -0.535 0.000 2.401 128 A HA 0.851 5.171 4.320 0.001 0.000 0.310 128 A C -1.668 175.508 177.584 -0.680 0.000 1.075 128 A CA -0.343 51.462 52.037 -0.388 0.000 0.746 128 A CB 1.367 20.248 19.000 -0.198 0.000 1.277 128 A HN 0.263 nan 8.150 nan 0.000 0.425 129 Y N -0.631 119.626 120.300 -0.071 0.000 2.615 129 Y HA 0.680 5.230 4.550 0.000 0.000 0.341 129 Y C 0.668 176.539 175.900 -0.048 0.000 1.089 129 Y CA -0.322 57.739 58.100 -0.065 0.000 1.049 129 Y CB 2.378 40.792 38.460 -0.075 0.000 1.296 129 Y HN 0.826 nan 8.280 nan 0.000 0.470 130 T N -3.548 111.090 114.554 0.141 0.000 2.930 130 T HA 0.288 4.638 4.350 0.001 0.000 0.290 130 T C 0.523 175.264 174.700 0.068 0.000 1.052 130 T CA -0.701 61.447 62.100 0.080 0.000 1.017 130 T CB 1.674 70.573 68.868 0.052 0.000 1.137 130 T HN 0.828 nan 8.240 nan 0.000 0.511 131 E N 0.452 120.676 120.200 0.040 0.000 2.333 131 E HA -0.130 4.221 4.350 0.001 0.000 0.198 131 E C 1.613 178.225 176.600 0.019 0.000 1.007 131 E CA 0.528 56.939 56.400 0.018 0.000 0.845 131 E CB -0.240 29.467 29.700 0.011 0.000 0.766 131 E HN 0.589 nan 8.360 nan 0.000 0.507 132 R N 0.160 120.679 120.500 0.031 0.000 2.313 132 R HA 0.100 4.441 4.340 0.001 0.000 0.199 132 R C 1.092 177.414 176.300 0.036 0.000 0.958 132 R CA 0.487 56.605 56.100 0.029 0.000 1.047 132 R CB 0.172 30.491 30.300 0.032 0.000 0.955 132 R HN 0.411 nan 8.270 nan 0.000 0.481 133 G N 1.215 110.044 108.800 0.048 0.000 2.159 133 G HA2 -0.309 3.651 3.960 0.001 0.000 0.256 133 G HA3 -0.309 3.651 3.960 0.001 0.000 0.256 133 G C -0.273 174.686 174.900 0.099 0.000 0.977 133 G CA -0.074 45.066 45.100 0.068 0.000 0.652 133 G HN 0.410 nan 8.290 nan 0.000 0.531 134 E N 0.166 120.412 120.200 0.076 0.000 2.383 134 E HA 0.508 4.858 4.350 0.001 0.000 0.264 134 E C 0.737 177.364 176.600 0.045 0.000 1.050 134 E CA 0.057 56.483 56.400 0.043 0.000 0.896 134 E CB 0.445 30.144 29.700 -0.002 0.000 0.982 134 E HN 0.702 nan 8.360 nan 0.000 0.424 135 R N 1.561 122.047 120.500 -0.025 0.000 2.651 135 R HA 0.543 4.883 4.340 0.001 0.000 0.278 135 R C -1.327 174.855 176.300 -0.197 0.000 1.010 135 R CA -0.705 55.289 56.100 -0.177 0.000 0.896 135 R CB 0.957 31.184 30.300 -0.122 0.000 1.211 135 R HN 0.402 nan 8.270 nan 0.000 0.456 136 I N 2.997 123.370 120.570 -0.328 0.000 2.339 136 I HA 0.397 4.567 4.170 0.001 0.000 0.290 136 I C 0.619 176.537 176.117 -0.332 0.000 0.994 136 I CA -0.599 60.553 61.300 -0.246 0.000 1.191 136 I CB 1.957 39.825 38.000 -0.220 0.000 1.343 136 I HN 0.959 nan 8.210 nan 0.000 0.458 137 G N 3.938 112.613 108.800 -0.208 0.000 2.829 137 G HA2 0.120 4.080 3.960 0.001 0.000 0.173 137 G HA3 0.120 4.080 3.960 0.001 0.000 0.173 137 G C -0.011 174.684 174.900 -0.342 0.000 1.476 137 G CA 0.129 45.078 45.100 -0.252 0.000 1.072 137 G HN 0.534 nan 8.290 nan 0.000 0.577 138 Y N 0.018 120.363 120.300 0.075 0.000 2.457 138 Y HA 0.355 4.905 4.550 0.000 0.000 0.263 138 Y C 1.974 177.923 175.900 0.081 0.000 1.164 138 Y CA 0.512 58.660 58.100 0.081 0.000 1.274 138 Y CB 0.929 39.450 38.460 0.103 0.000 1.097 138 Y HN 0.718 nan 8.280 nan 0.000 0.523 139 G N -0.945 107.959 108.800 0.172 0.000 2.211 139 G HA2 -0.222 3.738 3.960 0.001 0.000 0.201 139 G HA3 -0.222 3.738 3.960 0.001 0.000 0.201 139 G C 1.358 176.295 174.900 0.063 0.000 0.997 139 G CA 0.047 45.210 45.100 0.105 0.000 0.652 139 G HN 0.515 nan 8.290 nan 0.000 0.500 140 G N 0.329 109.186 108.800 0.096 0.000 2.551 140 G HA2 0.452 4.412 3.960 0.001 0.000 0.216 140 G HA3 0.452 4.412 3.960 0.001 0.000 0.216 140 G C 1.751 176.509 174.900 -0.237 0.000 1.137 140 G CA 1.752 46.803 45.100 -0.080 0.000 0.798 140 G HN 1.968 nan 8.290 nan 0.000 0.536 141 G N -0.627 108.146 108.800 -0.045 0.000 2.203 141 G HA2 -0.368 3.592 3.960 0.001 0.000 0.263 141 G HA3 -0.368 3.592 3.960 0.001 0.000 0.263 141 G C 0.854 175.745 174.900 -0.015 0.000 1.012 141 G CA 0.791 45.871 45.100 -0.032 0.000 0.749 141 G HN 0.431 nan 8.290 nan 0.000 0.512 142 Y N -1.252 119.107 120.300 0.098 0.000 2.128 142 Y HA -0.078 4.472 4.550 0.000 0.000 0.284 142 Y C 2.668 178.592 175.900 0.040 0.000 1.154 142 Y CA 2.236 60.358 58.100 0.037 0.000 1.149 142 Y CB -0.459 37.986 38.460 -0.025 0.000 0.976 142 Y HN 0.422 nan 8.280 nan 0.000 0.505 143 Y N -0.304 120.176 120.300 0.299 0.000 2.337 143 Y HA -0.165 4.386 4.550 0.002 0.000 0.293 143 Y C 2.097 178.146 175.900 0.249 0.000 1.123 143 Y CA 1.046 59.311 58.100 0.275 0.000 1.201 143 Y CB -0.304 38.283 38.460 0.211 0.000 1.011 143 Y HN 0.082 nan 8.280 nan 0.000 0.545 144 D N -0.137 120.461 120.400 0.330 0.000 2.149 144 D HA -0.157 4.483 4.640 0.001 0.000 0.198 144 D C 2.086 178.497 176.300 0.185 0.000 0.990 144 D CA 1.280 55.430 54.000 0.251 0.000 0.839 144 D CB -0.112 40.839 40.800 0.251 0.000 0.948 144 D HN 0.330 nan 8.370 nan 0.000 0.460 145 R N -0.921 119.669 120.500 0.149 0.000 2.075 145 R HA -0.075 4.266 4.340 0.001 0.000 0.226 145 R C 2.277 178.662 176.300 0.141 0.000 1.114 145 R CA 0.510 56.671 56.100 0.102 0.000 0.972 145 R CB -0.356 29.984 30.300 0.066 0.000 0.869 145 R HN 0.231 nan 8.270 nan 0.000 0.437 146 Y N 1.422 121.769 120.300 0.078 0.000 2.224 146 Y HA -0.126 4.424 4.550 0.001 0.000 0.289 146 Y C 1.723 177.707 175.900 0.139 0.000 1.146 146 Y CA 1.404 59.556 58.100 0.086 0.000 1.182 146 Y CB -0.027 38.426 38.460 -0.011 0.000 0.983 146 Y HN -0.041 nan 8.280 nan 0.000 0.524 147 L N -1.143 120.223 121.223 0.238 0.000 2.478 147 L HA -0.115 4.226 4.340 0.001 0.000 0.223 147 L C 2.143 179.064 176.870 0.085 0.000 1.140 147 L CA 0.079 55.048 54.840 0.214 0.000 0.842 147 L CB -0.417 41.822 42.059 0.300 0.000 0.953 147 L HN 0.096 nan 8.230 nan 0.000 0.452 148 V N -0.574 119.335 119.914 -0.008 0.000 2.392 148 V HA -0.296 3.825 4.120 0.001 0.000 0.249 148 V C 1.923 177.862 176.094 -0.258 0.000 1.059 148 V CA 1.664 63.865 62.300 -0.164 0.000 1.051 148 V CB -0.594 31.057 31.823 -0.288 0.000 0.658 148 V HN 0.525 nan 8.190 nan 0.000 0.455 149 H N -3.088 115.956 119.070 -0.042 0.000 2.672 149 H HA 0.240 4.796 4.556 0.001 0.000 0.277 149 H C -0.173 175.097 175.328 -0.097 0.000 1.074 149 H CA -0.700 55.303 56.048 -0.074 0.000 1.173 149 H CB 0.249 29.960 29.762 -0.085 0.000 1.558 149 H HN 0.481 nan 8.280 nan 0.000 0.539 150 Y N 2.454 122.665 120.300 -0.147 0.000 2.336 150 Y HA 0.185 4.735 4.550 -0.000 0.000 0.335 150 Y C 0.743 176.623 175.900 -0.034 0.000 1.046 150 Y CA -0.525 57.487 58.100 -0.146 0.000 1.198 150 Y CB 0.759 39.110 38.460 -0.183 0.000 1.182 150 Y HN -0.241 nan 8.280 nan 0.000 0.502 151 K N 4.260 124.253 120.400 -0.678 0.000 2.358 151 K HA 0.265 4.585 4.320 0.001 0.000 0.200 151 K C 0.702 176.949 176.600 -0.587 0.000 1.030 151 K CA 0.346 56.357 56.287 -0.460 0.000 1.097 151 K CB 0.622 32.968 32.500 -0.257 0.000 0.862 151 K HN 0.832 nan 8.250 nan 0.000 0.534 152 G N 1.302 109.357 108.800 -1.241 0.000 2.535 152 G HA2 0.158 4.118 3.960 0.001 0.000 0.282 152 G HA3 0.158 4.118 3.960 0.001 0.000 0.282 152 G C -0.218 174.585 174.900 -0.162 0.000 1.350 152 G CA -0.494 44.225 45.100 -0.635 0.000 1.039 152 G HN -0.102 nan 8.290 nan 0.000 0.509 153 K N 0.405 120.847 120.400 0.070 0.000 2.270 153 K HA 0.307 4.627 4.320 0.001 0.000 0.276 153 K C 0.270 177.024 176.600 0.256 0.000 1.023 153 K CA 0.077 56.442 56.287 0.130 0.000 0.955 153 K CB 1.074 33.627 32.500 0.087 0.000 0.975 153 K HN 0.673 nan 8.250 nan 0.000 0.471 154 T N -0.324 114.344 114.554 0.191 0.000 2.893 154 T HA 0.719 5.069 4.350 0.001 0.000 0.291 154 T C -0.410 174.336 174.700 0.077 0.000 1.028 154 T CA -1.015 61.182 62.100 0.162 0.000 0.995 154 T CB 1.091 70.069 68.868 0.184 0.000 1.051 154 T HN 0.431 nan 8.240 nan 0.000 0.470 155 L N -1.169 120.076 121.223 0.037 0.000 2.540 155 L HA 0.954 5.294 4.340 0.001 0.000 0.256 155 L C -0.944 175.881 176.870 -0.075 0.000 1.001 155 L CA -0.898 53.928 54.840 -0.022 0.000 0.843 155 L CB 1.701 43.749 42.059 -0.019 0.000 1.436 155 L HN 0.675 nan 8.230 nan 0.000 0.410 156 S N 1.125 116.725 115.700 -0.168 0.000 2.542 156 S HA 0.849 5.319 4.470 0.001 0.000 0.293 156 S C -0.789 173.607 174.600 -0.340 0.000 1.089 156 S CA -0.643 57.400 58.200 -0.262 0.000 0.961 156 S CB 1.576 64.535 63.200 -0.403 0.000 1.062 156 S HN 0.622 nan 8.310 nan 0.000 0.483 157 L N 2.156 123.196 121.223 -0.306 0.000 2.307 157 L HA 0.872 5.212 4.340 0.001 0.000 0.284 157 L C -0.093 176.537 176.870 -0.399 0.000 1.023 157 L CA -0.547 54.095 54.840 -0.329 0.000 0.810 157 L CB 1.336 43.234 42.059 -0.268 0.000 1.231 157 L HN 0.756 nan 8.230 nan 0.000 0.423 158 A N 2.345 124.897 122.820 -0.447 0.000 2.547 158 A HA 0.670 4.990 4.320 0.001 0.000 0.297 158 A C -1.407 175.891 177.584 -0.476 0.000 1.056 158 A CA -0.573 51.190 52.037 -0.456 0.000 0.688 158 A CB 0.876 19.638 19.000 -0.397 0.000 1.282 158 A HN 0.463 nan 8.150 nan 0.000 0.400 159 Y N 1.366 121.438 120.300 -0.379 0.000 2.578 159 Y HA 0.176 4.727 4.550 0.001 0.000 0.339 159 Y C 2.151 177.747 175.900 -0.506 0.000 1.231 159 Y CA 0.694 58.478 58.100 -0.526 0.000 1.461 159 Y CB 0.493 38.330 38.460 -1.039 0.000 1.323 159 Y HN 0.874 nan 8.280 nan 0.000 0.590 160 S N 1.771 117.390 115.700 -0.135 0.000 2.419 160 S HA -0.262 4.208 4.470 0.001 0.000 0.235 160 S C 1.581 176.140 174.600 -0.070 0.000 1.019 160 S CA 1.373 59.522 58.200 -0.085 0.000 0.982 160 S CB -1.092 62.103 63.200 -0.008 0.000 0.789 160 S HN 0.705 nan 8.310 nan 0.000 0.490 161 F N 1.548 121.498 119.950 -0.001 0.000 2.546 161 F HA 0.268 4.796 4.527 0.001 0.000 0.298 161 F C 2.056 177.805 175.800 -0.085 0.000 1.120 161 F CA 0.238 58.154 58.000 -0.141 0.000 1.456 161 F CB -0.930 37.800 39.000 -0.449 0.000 1.088 161 F HN 0.177 nan 8.300 nan 0.000 0.572 162 Q N 0.108 119.766 119.800 -0.236 0.000 2.378 162 Q HA 0.072 4.412 4.340 0.001 0.000 0.205 162 Q C 0.471 176.507 176.000 0.061 0.000 0.954 162 Q CA 0.236 56.019 55.803 -0.033 0.000 0.901 162 Q CB 0.009 28.718 28.738 -0.049 0.000 0.981 162 Q HN 0.345 nan 8.270 nan 0.000 0.483 163 M N 1.604 121.225 119.600 0.035 0.000 2.200 163 M HA 0.171 4.652 4.480 0.001 0.000 0.355 163 M C 0.019 176.349 176.300 0.050 0.000 1.283 163 M CA -0.156 55.178 55.300 0.057 0.000 1.124 163 M CB 0.421 33.035 32.600 0.023 0.000 1.625 163 M HN -0.140 nan 8.290 nan 0.000 0.463 164 V N 0.626 120.569 119.914 0.049 0.000 3.074 164 V HA 0.528 4.648 4.120 0.001 0.000 0.314 164 V C 0.867 176.992 176.094 0.052 0.000 1.117 164 V CA -0.774 61.551 62.300 0.043 0.000 1.014 164 V CB 2.174 34.012 31.823 0.024 0.000 1.057 164 V HN 0.782 nan 8.190 nan 0.000 0.438 165 E N 0.498 120.736 120.200 0.064 0.000 2.072 165 E HA -0.054 4.296 4.350 0.001 0.000 0.191 165 E C 0.020 176.701 176.600 0.136 0.000 0.985 165 E CA 1.793 58.241 56.400 0.081 0.000 0.801 165 E CB 0.049 29.793 29.700 0.074 0.000 0.750 165 E HN 0.907 nan 8.360 nan 0.000 0.452 166 H N -1.427 117.646 119.070 0.004 0.000 2.974 166 H HA 0.479 5.035 4.556 0.001 0.000 0.366 166 H C -1.426 173.898 175.328 -0.007 0.000 1.155 166 H CA -0.559 55.488 56.048 -0.002 0.000 1.186 166 H CB 0.831 30.591 29.762 -0.003 0.000 1.799 166 H HN -0.169 nan 8.280 nan 0.000 0.541 167 I N 6.155 126.416 120.570 -0.515 0.000 2.498 167 I HA 0.320 4.491 4.170 0.001 0.000 0.290 167 I C -2.350 173.361 176.117 -0.677 0.000 1.032 167 I CA -2.249 58.755 61.300 -0.494 0.000 1.073 167 I CB 2.651 40.516 38.000 -0.224 0.000 1.251 167 I HN 0.505 nan 8.210 nan 0.000 0.426 168 P HA 0.133 nan 4.420 nan 0.000 0.277 168 P C -0.405 176.801 177.300 -0.156 0.000 1.354 168 P CA -0.050 62.891 63.100 -0.264 0.000 0.891 168 P CB 0.836 32.477 31.700 -0.099 0.000 1.058 169 V N 4.584 124.419 119.914 -0.131 0.000 2.546 169 V HA 0.131 4.252 4.120 0.001 0.000 0.284 169 V C 0.803 176.778 176.094 -0.198 0.000 1.050 169 V CA -0.108 62.102 62.300 -0.149 0.000 0.981 169 V CB 0.936 32.698 31.823 -0.102 0.000 0.990 169 V HN 0.483 nan 8.190 nan 0.000 0.474 170 E N 5.854 125.826 120.200 -0.379 0.000 2.232 170 E HA 0.347 4.698 4.350 0.001 0.000 0.265 170 E C -1.807 174.467 176.600 -0.543 0.000 1.001 170 E CA -1.660 54.405 56.400 -0.558 0.000 0.870 170 E CB 1.334 30.397 29.700 -1.062 0.000 1.175 170 E HN 0.404 nan 8.360 nan 0.000 0.407 171 P HA -0.131 nan 4.420 nan 0.000 0.220 171 P C 0.794 178.031 177.300 -0.105 0.000 1.148 171 P CA 0.969 63.967 63.100 -0.171 0.000 0.803 171 P CB 0.003 31.668 31.700 -0.058 0.000 0.782 172 F N -1.385 118.573 119.950 0.014 0.000 2.502 172 F HA 0.147 4.675 4.527 0.001 0.000 0.298 172 F C 0.245 176.059 175.800 0.024 0.000 1.111 172 F CA -0.471 57.537 58.000 0.013 0.000 1.445 172 F CB -1.677 37.330 39.000 0.010 0.000 1.081 172 F HN -0.251 nan 8.300 nan 0.000 0.558 173 D N 3.413 123.744 120.400 -0.116 0.000 2.401 173 D HA 0.061 4.701 4.640 0.001 0.000 0.254 173 D C 0.085 176.421 176.300 0.059 0.000 1.192 173 D CA 0.387 54.406 54.000 0.031 0.000 0.885 173 D CB 0.749 41.473 40.800 -0.126 0.000 1.147 173 D HN 0.139 nan 8.370 nan 0.000 0.478 174 K N 2.449 122.924 120.400 0.124 0.000 2.156 174 K HA 0.302 4.623 4.320 0.001 0.000 0.271 174 K C 0.111 176.772 176.600 0.103 0.000 0.995 174 K CA -0.802 55.553 56.287 0.113 0.000 0.890 174 K CB 1.061 33.654 32.500 0.155 0.000 1.073 174 K HN 0.244 nan 8.250 nan 0.000 0.454 175 N N 0.759 119.509 118.700 0.083 0.000 2.515 175 N HA 0.193 4.934 4.740 0.001 0.000 0.279 175 N C -0.058 175.512 175.510 0.099 0.000 1.164 175 N CA -0.519 52.580 53.050 0.081 0.000 0.982 175 N CB 0.951 39.473 38.487 0.057 0.000 1.170 175 N HN 0.315 nan 8.380 nan 0.000 0.474 176 V N -1.375 118.598 119.914 0.098 0.000 2.837 176 V HA 0.385 4.505 4.120 0.001 0.000 0.310 176 V C 0.890 177.017 176.094 0.055 0.000 1.059 176 V CA -0.454 61.898 62.300 0.086 0.000 1.004 176 V CB 1.304 33.170 31.823 0.071 0.000 1.045 176 V HN 0.622 nan 8.190 nan 0.000 0.465 177 E N 0.731 120.960 120.200 0.050 0.000 2.299 177 E HA 0.153 4.504 4.350 0.001 0.000 0.193 177 E C 0.409 177.014 176.600 0.007 0.000 0.998 177 E CA 0.515 56.935 56.400 0.033 0.000 0.851 177 E CB 0.346 30.072 29.700 0.043 0.000 0.795 177 E HN 0.710 nan 8.360 nan 0.000 0.492 178 K N 0.729 121.120 120.400 -0.014 0.000 2.557 178 K HA 0.359 4.679 4.320 0.001 0.000 0.257 178 K C -1.881 174.656 176.600 -0.105 0.000 0.933 178 K CA -0.403 55.857 56.287 -0.046 0.000 0.820 178 K CB 1.289 33.770 32.500 -0.032 0.000 1.330 178 K HN -0.123 nan 8.250 nan 0.000 0.432 179 I N 5.177 125.659 120.570 -0.145 0.000 2.465 179 I HA 0.419 4.590 4.170 0.001 0.000 0.291 179 I C -0.447 175.546 176.117 -0.207 0.000 1.014 179 I CA -0.925 60.223 61.300 -0.254 0.000 1.093 179 I CB 1.815 39.618 38.000 -0.328 0.000 1.267 179 I HN 0.443 nan 8.210 nan 0.000 0.431 180 I N 5.302 125.731 120.570 -0.236 0.000 2.362 180 I HA 0.387 4.557 4.170 0.001 0.000 0.289 180 I C 0.417 176.398 176.117 -0.225 0.000 0.994 180 I CA -0.297 60.886 61.300 -0.195 0.000 1.158 180 I CB 1.766 39.655 38.000 -0.185 0.000 1.315 180 I HN 0.636 nan 8.210 nan 0.000 0.451 181 T N 0.917 115.367 114.554 -0.173 0.000 2.841 181 T HA 0.252 4.602 4.350 0.001 0.000 0.276 181 T C 0.913 175.549 174.700 -0.106 0.000 1.003 181 T CA -0.619 61.386 62.100 -0.158 0.000 0.995 181 T CB 1.618 70.410 68.868 -0.127 0.000 1.260 181 T HN 0.654 nan 8.240 nan 0.000 0.581 182 E N 0.253 120.414 120.200 -0.065 0.000 2.478 182 E HA -0.046 4.305 4.350 0.001 0.000 0.198 182 E C 1.136 177.719 176.600 -0.029 0.000 1.046 182 E CA 0.815 57.194 56.400 -0.035 0.000 0.870 182 E CB -0.128 29.577 29.700 0.008 0.000 0.818 182 E HN 0.736 nan 8.360 nan 0.000 0.527 183 K N 0.114 120.495 120.400 -0.032 0.000 2.354 183 K HA 0.250 4.571 4.320 0.001 0.000 0.194 183 K C 0.687 177.271 176.600 -0.027 0.000 1.038 183 K CA 0.467 56.740 56.287 -0.023 0.000 1.052 183 K CB 1.070 33.560 32.500 -0.016 0.000 0.861 183 K HN 0.253 nan 8.250 nan 0.000 0.535 184 G N 0.495 109.271 108.800 -0.040 0.000 2.373 184 G HA2 -0.051 3.909 3.960 0.001 0.000 0.250 184 G HA3 -0.051 3.909 3.960 0.001 0.000 0.250 184 G C -1.186 173.679 174.900 -0.058 0.000 1.304 184 G CA -0.423 44.654 45.100 -0.038 0.000 0.948 184 G HN 0.053 nan 8.290 nan 0.000 0.474 185 T N -2.336 112.187 114.554 -0.051 0.000 2.906 185 T HA 0.779 5.130 4.350 0.001 0.000 0.295 185 T C -0.541 174.128 174.700 -0.052 0.000 1.075 185 T CA -0.611 61.451 62.100 -0.063 0.000 1.005 185 T CB 2.120 70.956 68.868 -0.053 0.000 1.136 185 T HN 0.680 nan 8.240 nan 0.000 0.498 186 M N 2.188 121.751 119.600 -0.062 0.000 2.204 186 M HA 0.622 5.102 4.480 0.001 0.000 0.293 186 M C -1.467 174.809 176.300 -0.039 0.000 0.994 186 M CA -0.708 54.565 55.300 -0.045 0.000 0.925 186 M CB 2.474 35.047 32.600 -0.046 0.000 1.577 186 M HN 0.573 nan 8.290 nan 0.000 0.439 187 V N 2.821 122.721 119.914 -0.022 0.000 2.789 187 V HA 0.658 4.778 4.120 0.001 0.000 0.311 187 V C -0.080 176.012 176.094 -0.004 0.000 1.073 187 V CA -0.972 61.319 62.300 -0.014 0.000 0.921 187 V CB 1.802 33.618 31.823 -0.011 0.000 1.009 187 V HN 0.938 nan 8.190 nan 0.000 0.426 188 K N 0.000 120.401 120.400 0.002 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.291 56.287 0.007 0.000 0.838 188 K CB 0.000 32.503 32.500 0.005 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543