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 1v5z_1_A DATA FIRST_RESID 2 DATA SEQUENCE THPIIHDLEN RYTSKKYDPS KKVSQEDLAV LLEALRLSAS SINSQPWKFI DATA SEQUENCE VIESDAAKQR MHDSFANMHQ FNQPHIKACS HVILFANKLS YTRDDYDVVL DATA SEQUENCE SKAVADKRIT EEQKEAAFAS FKFVELNCDE NGEHKAWTKP QAYLALGNAL DATA SEQUENCE HTLARLNIDS TTMEGIDPEL LSEIFADELK GYECHVALAI GYHHPSEDYN DATA SEQUENCE ASLPKSRKAF EDVITIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.768 174.700 0.113 0.000 1.109 2 T CA 0.000 62.161 62.100 0.102 0.000 1.349 2 T CB 0.000 68.976 68.868 0.180 0.000 0.612 3 H N 3.153 122.253 119.070 0.050 0.000 3.034 3 H HA 0.084 4.640 4.556 -0.000 0.000 0.324 3 H C -1.891 173.478 175.328 0.068 0.000 1.015 3 H CA -0.814 55.262 56.048 0.046 0.000 1.429 3 H CB 1.153 30.943 29.762 0.047 0.000 1.429 3 H HN 0.209 nan 8.280 nan 0.000 0.585 4 P HA -0.196 nan 4.420 nan 0.000 0.216 4 P C 1.699 179.146 177.300 0.245 0.000 1.154 4 P CA 1.535 64.690 63.100 0.091 0.000 0.865 4 P CB 0.202 31.884 31.700 -0.031 0.000 0.789 5 I N -1.531 119.291 120.570 0.420 0.000 2.252 5 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 5 I C 2.073 178.279 176.117 0.149 0.000 1.102 5 I CA 1.194 62.664 61.300 0.282 0.000 1.385 5 I CB -0.617 37.550 38.000 0.278 0.000 1.064 5 I HN -0.106 nan 8.210 nan 0.000 0.414 6 I N 0.368 121.035 120.570 0.161 0.000 2.252 6 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 6 I C 2.586 178.746 176.117 0.070 0.000 1.102 6 I CA 1.763 63.104 61.300 0.068 0.000 1.385 6 I CB -1.664 36.370 38.000 0.056 0.000 1.064 6 I HN 0.324 nan 8.210 nan 0.000 0.414 7 H N 1.511 120.614 119.070 0.056 0.000 2.352 7 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 7 H C 1.801 177.132 175.328 0.005 0.000 1.097 7 H CA 2.221 58.287 56.048 0.030 0.000 1.311 7 H CB 0.112 29.896 29.762 0.037 0.000 1.377 7 H HN 0.217 nan 8.280 nan 0.000 0.504 8 D N 0.148 120.588 120.400 0.067 0.000 2.097 8 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 8 D C 2.352 178.577 176.300 -0.124 0.000 0.989 8 D CA 1.299 55.288 54.000 -0.019 0.000 0.827 8 D CB -0.314 40.482 40.800 -0.008 0.000 0.966 8 D HN 0.415 nan 8.370 nan 0.000 0.456 9 L N 0.576 121.714 121.223 -0.143 0.000 2.217 9 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 9 L C 2.156 178.959 176.870 -0.111 0.000 1.107 9 L CA 0.867 55.615 54.840 -0.154 0.000 0.783 9 L CB -0.241 41.724 42.059 -0.156 0.000 0.919 9 L HN 0.011 nan 8.230 nan 0.000 0.442 10 E N 0.086 120.214 120.200 -0.120 0.000 2.170 10 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 10 E C 1.426 177.937 176.600 -0.148 0.000 0.981 10 E CA 0.745 57.074 56.400 -0.118 0.000 0.830 10 E CB 0.071 29.698 29.700 -0.121 0.000 0.775 10 E HN 0.496 nan 8.360 nan 0.000 0.470 11 N N 0.564 119.137 118.700 -0.211 0.000 2.424 11 N HA -0.022 4.718 4.740 -0.000 0.000 0.178 11 N C 0.104 175.597 175.510 -0.028 0.000 1.060 11 N CA 0.053 52.997 53.050 -0.177 0.000 0.901 11 N CB 0.199 38.505 38.487 -0.302 0.000 0.979 11 N HN 0.087 nan 8.380 nan 0.000 0.451 12 R N 0.564 121.051 120.500 -0.022 0.000 2.582 12 R HA 0.327 4.666 4.340 -0.000 0.000 0.271 12 R C -0.686 175.678 176.300 0.107 0.000 1.078 12 R CA -0.501 55.615 56.100 0.026 0.000 1.127 12 R CB 0.182 30.445 30.300 -0.063 0.000 1.038 12 R HN 0.167 nan 8.270 nan 0.000 0.500 13 Y N -2.751 117.471 120.300 -0.130 0.000 2.788 13 Y HA 0.394 4.944 4.550 -0.000 0.000 0.335 13 Y C -1.433 174.385 175.900 -0.138 0.000 1.287 13 Y CA -1.431 56.590 58.100 -0.132 0.000 1.068 13 Y CB 1.127 39.496 38.460 -0.152 0.000 1.340 13 Y HN 0.521 nan 8.280 nan 0.000 0.449 14 T N 2.380 116.733 114.554 -0.335 0.000 2.727 14 T HA 0.269 4.619 4.350 -0.000 0.000 0.298 14 T C -0.165 174.189 174.700 -0.577 0.000 0.942 14 T CA -0.256 61.606 62.100 -0.396 0.000 0.997 14 T CB 0.525 69.304 68.868 -0.148 0.000 0.917 14 T HN 0.687 nan 8.240 nan 0.000 0.487 15 S N 2.761 117.985 115.700 -0.793 0.000 2.549 15 S HA 0.136 4.605 4.470 -0.000 0.000 0.283 15 S C 1.004 175.309 174.600 -0.491 0.000 1.320 15 S CA -0.420 57.358 58.200 -0.703 0.000 1.058 15 S CB 0.209 62.892 63.200 -0.861 0.000 0.882 15 S HN 0.476 nan 8.310 nan 0.000 0.498 16 K N 2.982 123.156 120.400 -0.376 0.000 2.414 16 K HA 0.332 4.652 4.320 -0.000 0.000 0.204 16 K C -0.377 176.217 176.600 -0.009 0.000 1.026 16 K CA 0.022 56.179 56.287 -0.218 0.000 1.108 16 K CB 0.357 32.587 32.500 -0.449 0.000 0.855 16 K HN 0.408 nan 8.250 nan 0.000 0.517 17 K N 0.277 120.582 120.400 -0.160 0.000 2.584 17 K HA 0.199 4.518 4.320 -0.000 0.000 0.260 17 K C -1.729 174.821 176.600 -0.084 0.000 0.949 17 K CA -0.381 55.938 56.287 0.053 0.000 0.888 17 K CB 1.042 33.590 32.500 0.082 0.000 1.330 17 K HN -0.144 nan 8.250 nan 0.000 0.432 18 Y N 0.467 120.875 120.300 0.180 0.000 2.453 18 Y HA 0.260 4.810 4.550 -0.000 0.000 0.326 18 Y C 0.644 176.647 175.900 0.173 0.000 1.186 18 Y CA -0.414 57.776 58.100 0.150 0.000 1.200 18 Y CB 0.983 39.494 38.460 0.085 0.000 1.247 18 Y HN 0.409 nan 8.280 nan 0.000 0.482 19 D N 2.292 122.843 120.400 0.251 0.000 2.359 19 D HA 0.254 4.894 4.640 -0.000 0.000 0.230 19 D C -2.084 174.291 176.300 0.125 0.000 1.118 19 D CA -2.464 51.579 54.000 0.071 0.000 0.844 19 D CB 1.547 42.323 40.800 -0.039 0.000 1.059 19 D HN 0.197 nan 8.370 nan 0.000 0.493 20 P HA -0.079 nan 4.420 nan 0.000 0.225 20 P C 0.979 178.304 177.300 0.042 0.000 1.148 20 P CA 0.715 63.861 63.100 0.076 0.000 0.779 20 P CB 0.212 31.953 31.700 0.067 0.000 0.780 21 S N -2.334 113.378 115.700 0.020 0.000 2.558 21 S HA 0.122 4.591 4.470 -0.000 0.000 0.217 21 S C 0.714 175.314 174.600 0.000 0.000 0.975 21 S CA -0.000 58.199 58.200 -0.001 0.000 0.912 21 S CB -0.426 62.757 63.200 -0.028 0.000 0.776 21 S HN 0.040 nan 8.310 nan 0.000 0.526 22 K N 0.988 121.412 120.400 0.039 0.000 2.323 22 K HA 0.566 4.886 4.320 -0.000 0.000 0.259 22 K C -1.218 175.495 176.600 0.188 0.000 0.947 22 K CA -0.642 55.676 56.287 0.051 0.000 0.819 22 K CB 1.557 34.036 32.500 -0.034 0.000 1.109 22 K HN -0.067 nan 8.250 nan 0.000 0.429 23 K N 0.922 121.417 120.400 0.158 0.000 2.281 23 K HA 0.408 4.728 4.320 -0.000 0.000 0.242 23 K C -0.823 175.967 176.600 0.317 0.000 0.971 23 K CA -0.780 55.635 56.287 0.212 0.000 0.834 23 K CB 1.866 34.436 32.500 0.116 0.000 1.181 23 K HN 0.205 nan 8.250 nan 0.000 0.435 24 V N 2.541 122.643 119.914 0.313 0.000 2.555 24 V HA 0.131 4.251 4.120 -0.000 0.000 0.286 24 V C 0.113 176.306 176.094 0.165 0.000 1.044 24 V CA -0.364 62.085 62.300 0.248 0.000 1.026 24 V CB 1.006 32.867 31.823 0.064 0.000 0.981 24 V HN 0.934 nan 8.190 nan 0.000 0.480 25 S N 4.997 120.770 115.700 0.122 0.000 2.584 25 S HA 0.108 4.578 4.470 -0.000 0.000 0.270 25 S C 0.800 175.420 174.600 0.034 0.000 1.346 25 S CA -0.448 57.793 58.200 0.070 0.000 1.018 25 S CB 0.890 64.120 63.200 0.050 0.000 0.899 25 S HN 0.665 nan 8.310 nan 0.000 0.542 26 Q N 0.494 120.311 119.800 0.029 0.000 2.291 26 Q HA -0.053 4.286 4.340 -0.000 0.000 0.205 26 Q C 1.747 177.739 176.000 -0.013 0.000 0.970 26 Q CA 0.994 56.801 55.803 0.006 0.000 0.876 26 Q CB -0.271 28.478 28.738 0.018 0.000 0.935 26 Q HN 0.745 nan 8.270 nan 0.000 0.455 27 E N 0.920 121.118 120.200 -0.004 0.000 2.072 27 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 27 E C 1.379 177.966 176.600 -0.021 0.000 0.985 27 E CA 0.824 57.218 56.400 -0.010 0.000 0.801 27 E CB 0.145 29.845 29.700 -0.002 0.000 0.750 27 E HN 0.310 nan 8.360 nan 0.000 0.452 28 D N 0.351 120.742 120.400 -0.016 0.000 2.149 28 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 28 D C 2.028 178.284 176.300 -0.074 0.000 0.972 28 D CA 0.326 54.310 54.000 -0.028 0.000 0.835 28 D CB -0.192 40.608 40.800 0.001 0.000 0.966 28 D HN 0.082 nan 8.370 nan 0.000 0.476 29 L N 0.825 121.987 121.223 -0.102 0.000 2.083 29 L HA -0.071 4.268 4.340 -0.000 0.000 0.209 29 L C 2.062 178.849 176.870 -0.138 0.000 1.083 29 L CA 1.555 56.290 54.840 -0.174 0.000 0.752 29 L CB -0.567 41.347 42.059 -0.242 0.000 0.899 29 L HN -0.039 nan 8.230 nan 0.000 0.433 30 A N -1.467 121.298 122.820 -0.092 0.000 1.930 30 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 30 A C 2.235 179.772 177.584 -0.078 0.000 1.175 30 A CA 1.715 53.707 52.037 -0.075 0.000 0.627 30 A CB -0.906 18.065 19.000 -0.048 0.000 0.815 30 A HN 0.285 nan 8.150 nan 0.000 0.443 31 V N -0.224 119.648 119.914 -0.071 0.000 2.307 31 V HA -0.212 3.907 4.120 -0.000 0.000 0.245 31 V C 2.489 178.528 176.094 -0.093 0.000 1.045 31 V CA 1.887 64.147 62.300 -0.066 0.000 1.024 31 V CB -0.751 31.044 31.823 -0.047 0.000 0.651 31 V HN 0.621 nan 8.190 nan 0.000 0.449 32 L N -0.311 120.843 121.223 -0.114 0.000 2.046 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 32 L C 2.163 178.909 176.870 -0.207 0.000 1.077 32 L CA 1.913 56.662 54.840 -0.151 0.000 0.747 32 L CB -0.489 41.472 42.059 -0.163 0.000 0.896 32 L HN 0.195 nan 8.230 nan 0.000 0.432 33 L N -0.716 120.387 121.223 -0.200 0.000 2.093 33 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 33 L C 2.567 179.322 176.870 -0.192 0.000 1.085 33 L CA 1.303 56.005 54.840 -0.230 0.000 0.755 33 L CB -0.575 41.383 42.059 -0.169 0.000 0.904 33 L HN 0.338 nan 8.230 nan 0.000 0.435 34 E N 0.704 120.827 120.200 -0.128 0.000 2.106 34 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 34 E C 2.100 178.640 176.600 -0.100 0.000 0.984 34 E CA 1.381 57.729 56.400 -0.086 0.000 0.806 34 E CB -0.039 29.628 29.700 -0.056 0.000 0.750 34 E HN 0.341 nan 8.360 nan 0.000 0.458 35 A N 0.515 123.259 122.820 -0.127 0.000 1.933 35 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 35 A C 2.286 179.756 177.584 -0.189 0.000 1.175 35 A CA 1.347 53.307 52.037 -0.127 0.000 0.628 35 A CB -0.687 18.242 19.000 -0.120 0.000 0.814 35 A HN 0.345 nan 8.150 nan 0.000 0.444 36 L N -1.228 119.802 121.223 -0.321 0.000 2.056 36 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 36 L C 2.795 179.438 176.870 -0.378 0.000 1.078 36 L CA 1.666 56.166 54.840 -0.567 0.000 0.749 36 L CB -0.461 40.925 42.059 -1.122 0.000 0.901 36 L HN 0.458 nan 8.230 nan 0.000 0.433 37 R N 0.695 121.089 120.500 -0.176 0.000 2.120 37 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 37 R C 2.041 178.415 176.300 0.123 0.000 1.123 37 R CA 1.128 57.263 56.100 0.059 0.000 0.975 37 R CB -0.097 30.240 30.300 0.062 0.000 0.866 37 R HN 0.341 nan 8.270 nan 0.000 0.446 38 L N 1.093 122.340 121.223 0.039 0.000 2.599 38 L HA 0.087 4.426 4.340 -0.000 0.000 0.230 38 L C 0.396 177.324 176.870 0.097 0.000 1.141 38 L CA -0.251 54.630 54.840 0.068 0.000 0.877 38 L CB 0.121 42.193 42.059 0.020 0.000 1.009 38 L HN 0.015 nan 8.230 nan 0.000 0.447 39 S N 0.894 116.648 115.700 0.090 0.000 2.558 39 S HA 0.298 4.768 4.470 -0.000 0.000 0.288 39 S C 0.560 175.361 174.600 0.334 0.000 1.318 39 S CA -0.464 57.811 58.200 0.124 0.000 1.056 39 S CB 0.940 64.099 63.200 -0.068 0.000 0.853 39 S HN 0.312 nan 8.310 nan 0.000 0.505 40 A N 2.779 125.750 122.820 0.251 0.000 2.322 40 A HA 0.684 5.004 4.320 -0.000 0.000 0.269 40 A C 0.364 178.117 177.584 0.282 0.000 1.094 40 A CA -0.465 51.706 52.037 0.223 0.000 0.807 40 A CB 0.340 19.413 19.000 0.122 0.000 1.047 40 A HN 1.041 nan 8.150 nan 0.000 0.487 41 S N 0.008 115.785 115.700 0.128 0.000 2.570 41 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 41 S C -0.492 174.073 174.600 -0.057 0.000 1.149 41 S CA -0.614 57.570 58.200 -0.027 0.000 0.837 41 S CB 0.757 63.752 63.200 -0.342 0.000 1.124 41 S HN 0.883 nan 8.310 nan 0.000 0.465 42 S N 1.898 117.536 115.700 -0.103 0.000 2.546 42 S HA 0.244 4.714 4.470 -0.000 0.000 0.290 42 S C 1.491 176.135 174.600 0.072 0.000 1.290 42 S CA 0.146 58.360 58.200 0.024 0.000 1.069 42 S CB -0.810 62.485 63.200 0.159 0.000 0.846 42 S HN 1.840 nan 8.310 nan 0.000 0.495 43 I N -0.660 119.982 120.570 0.120 0.000 5.931 43 I HA -0.414 3.756 4.170 -0.000 0.000 0.199 43 I C 0.140 176.393 176.117 0.227 0.000 1.808 43 I CA 1.033 62.445 61.300 0.186 0.000 2.065 43 I CB -2.324 35.782 38.000 0.178 0.000 3.387 43 I HN 0.756 nan 8.210 nan 0.000 0.216 44 N N 0.748 119.515 118.700 0.113 0.000 2.754 44 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 44 N C 1.057 176.614 175.510 0.077 0.000 1.093 44 N CA 1.287 54.385 53.050 0.080 0.000 0.699 44 N CB -1.176 37.373 38.487 0.104 0.000 1.016 44 N HN 0.985 nan 8.380 nan 0.000 0.552 45 S N -0.743 114.944 115.700 -0.023 0.000 2.402 45 S HA -0.155 4.314 4.470 -0.000 0.000 0.229 45 S C 0.693 175.115 174.600 -0.296 0.000 1.021 45 S CA 1.143 59.280 58.200 -0.104 0.000 0.974 45 S CB -0.251 62.653 63.200 -0.494 0.000 0.800 45 S HN 0.522 nan 8.310 nan 0.000 0.484 46 Q N 1.429 120.824 119.800 -0.675 0.000 2.431 46 Q HA -0.106 4.234 4.340 -0.000 0.000 0.344 46 Q C -2.248 173.082 176.000 -1.118 0.000 1.384 46 Q CA 0.466 55.476 55.803 -1.321 0.000 0.984 46 Q CB -1.632 26.796 28.738 -0.517 0.000 1.204 46 Q HN 0.589 nan 8.270 nan 0.000 0.392 47 P HA 0.012 nan 4.420 nan 0.000 0.228 47 P C -0.930 176.318 177.300 -0.087 0.000 1.748 47 P CA 0.388 63.282 63.100 -0.343 0.000 0.909 47 P CB -0.686 30.735 31.700 -0.465 0.000 1.882 48 W N -0.687 120.641 121.300 0.047 0.000 3.038 48 W HA 0.760 5.420 4.660 -0.000 0.000 0.347 48 W C -1.476 174.843 176.519 -0.333 0.000 1.219 48 W CA -1.763 55.505 57.345 -0.128 0.000 1.142 48 W CB 0.790 29.998 29.460 -0.419 0.000 1.484 48 W HN -0.203 nan 8.180 nan 0.000 0.586 49 K N 1.026 121.228 120.400 -0.330 0.000 2.525 49 K HA 0.559 4.879 4.320 -0.000 0.000 0.254 49 K C -2.238 173.934 176.600 -0.713 0.000 0.934 49 K CA -0.596 55.364 56.287 -0.544 0.000 0.802 49 K CB 1.636 33.681 32.500 -0.758 0.000 1.295 49 K HN 0.513 nan 8.250 nan 0.000 0.433 50 F N 5.083 124.870 119.950 -0.272 0.000 2.375 50 F HA 0.460 4.986 4.527 -0.000 0.000 0.361 50 F C 0.091 175.694 175.800 -0.327 0.000 1.117 50 F CA -0.878 56.871 58.000 -0.419 0.000 1.037 50 F CB 1.121 39.808 39.000 -0.521 0.000 1.192 50 F HN 0.190 nan 8.300 nan 0.000 0.452 51 I N 4.592 125.053 120.570 -0.182 0.000 2.307 51 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 51 I C -0.621 175.391 176.117 -0.176 0.000 1.021 51 I CA -0.817 60.367 61.300 -0.192 0.000 1.224 51 I CB 1.142 38.972 38.000 -0.282 0.000 1.376 51 I HN 0.241 nan 8.210 nan 0.000 0.470 52 V N 7.270 127.116 119.914 -0.113 0.000 2.385 52 V HA 0.249 4.369 4.120 -0.000 0.000 0.269 52 V C 0.374 176.454 176.094 -0.024 0.000 1.043 52 V CA -0.506 61.757 62.300 -0.062 0.000 0.906 52 V CB 1.084 32.890 31.823 -0.028 0.000 0.995 52 V HN 0.412 nan 8.190 nan 0.000 0.467 53 I N 4.830 125.389 120.570 -0.019 0.000 2.269 53 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 53 I C 1.009 177.130 176.117 0.006 0.000 1.106 53 I CA 0.508 61.810 61.300 0.003 0.000 1.248 53 I CB 0.511 38.513 38.000 0.003 0.000 1.444 53 I HN 0.840 nan 8.210 nan 0.000 0.497 54 E N 4.078 124.275 120.200 -0.006 0.000 2.279 54 E HA 0.010 4.360 4.350 -0.000 0.000 0.199 54 E C 0.884 177.406 176.600 -0.131 0.000 0.893 54 E CA 0.069 56.395 56.400 -0.124 0.000 0.978 54 E CB 0.531 30.228 29.700 -0.005 0.000 0.964 54 E HN 0.603 nan 8.360 nan 0.000 0.486 55 S N 0.717 116.389 115.700 -0.046 0.000 2.589 55 S HA 0.006 4.476 4.470 -0.000 0.000 0.265 55 S C 0.582 175.166 174.600 -0.026 0.000 1.342 55 S CA -0.095 58.086 58.200 -0.033 0.000 1.005 55 S CB 0.942 64.140 63.200 -0.003 0.000 0.909 55 S HN 0.102 nan 8.310 nan 0.000 0.555 56 D N 1.387 121.772 120.400 -0.026 0.000 2.178 56 D HA 0.012 4.652 4.640 -0.000 0.000 0.201 56 D C 2.159 178.457 176.300 -0.003 0.000 0.980 56 D CA 1.670 55.657 54.000 -0.022 0.000 0.842 56 D CB -0.718 40.067 40.800 -0.026 0.000 0.948 56 D HN 0.700 nan 8.370 nan 0.000 0.472 57 A N 0.698 123.521 122.820 0.004 0.000 1.898 57 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 57 A C 2.276 179.883 177.584 0.040 0.000 1.181 57 A CA 2.008 54.052 52.037 0.013 0.000 0.620 57 A CB -0.690 18.316 19.000 0.010 0.000 0.819 57 A HN 0.226 nan 8.150 nan 0.000 0.442 58 A N -0.354 122.505 122.820 0.065 0.000 1.930 58 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 58 A C 2.076 179.756 177.584 0.161 0.000 1.175 58 A CA 1.611 53.733 52.037 0.141 0.000 0.627 58 A CB -0.324 18.756 19.000 0.134 0.000 0.815 58 A HN 0.352 nan 8.150 nan 0.000 0.443 59 K N -0.503 119.951 120.400 0.091 0.000 2.097 59 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 59 K C 2.164 178.844 176.600 0.133 0.000 1.049 59 K CA 1.702 58.047 56.287 0.097 0.000 0.933 59 K CB -0.269 32.248 32.500 0.029 0.000 0.717 59 K HN 0.578 nan 8.250 nan 0.000 0.442 60 Q N 1.377 121.225 119.800 0.081 0.000 2.046 60 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 60 Q C 1.975 178.050 176.000 0.125 0.000 0.975 60 Q CA 1.534 57.381 55.803 0.073 0.000 0.836 60 Q CB -0.022 28.723 28.738 0.012 0.000 0.896 60 Q HN 0.191 nan 8.270 nan 0.000 0.428 61 R N -0.856 119.691 120.500 0.078 0.000 2.081 61 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 61 R C 2.205 178.566 176.300 0.102 0.000 1.131 61 R CA 1.660 57.749 56.100 -0.018 0.000 0.960 61 R CB -0.336 29.840 30.300 -0.208 0.000 0.856 61 R HN 0.317 nan 8.270 nan 0.000 0.436 62 M N -0.422 119.365 119.600 0.311 0.000 2.132 62 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 62 M C 1.928 178.462 176.300 0.390 0.000 1.065 62 M CA 1.816 57.356 55.300 0.399 0.000 1.122 62 M CB -0.345 32.472 32.600 0.362 0.000 1.365 62 M HN 0.153 nan 8.290 nan 0.000 0.411 63 H N -0.225 118.992 119.070 0.245 0.000 2.387 63 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 63 H C 1.196 176.680 175.328 0.260 0.000 1.099 63 H CA 2.325 58.519 56.048 0.243 0.000 1.315 63 H CB -0.098 29.729 29.762 0.109 0.000 1.380 63 H HN 0.405 nan 8.280 nan 0.000 0.513 64 D N -0.709 119.832 120.400 0.236 0.000 2.312 64 D HA -0.104 4.536 4.640 -0.000 0.000 0.211 64 D C 2.020 178.344 176.300 0.039 0.000 0.964 64 D CA 1.121 55.194 54.000 0.122 0.000 0.877 64 D CB -0.278 40.569 40.800 0.077 0.000 0.924 64 D HN 0.542 nan 8.370 nan 0.000 0.515 65 S N -0.660 115.044 115.700 0.007 0.000 2.607 65 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 65 S C 1.092 175.480 174.600 -0.353 0.000 0.969 65 S CA -0.015 58.086 58.200 -0.165 0.000 0.927 65 S CB -0.560 62.522 63.200 -0.197 0.000 0.772 65 S HN 0.101 nan 8.310 nan 0.000 0.533 66 F N 0.913 120.829 119.950 -0.056 0.000 2.639 66 F HA 0.581 5.108 4.527 -0.000 0.000 0.302 66 F C 2.096 177.852 175.800 -0.073 0.000 1.097 66 F CA -0.272 57.685 58.000 -0.073 0.000 1.294 66 F CB -0.162 38.756 39.000 -0.137 0.000 1.027 66 F HN 0.267 nan 8.300 nan 0.000 0.550 67 A N 0.458 123.310 122.820 0.054 0.000 1.972 67 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 67 A C 2.078 179.677 177.584 0.024 0.000 1.169 67 A CA 1.989 54.047 52.037 0.035 0.000 0.635 67 A CB -0.327 18.685 19.000 0.020 0.000 0.810 67 A HN 0.317 nan 8.150 nan 0.000 0.446 68 N N -0.962 117.740 118.700 0.004 0.000 2.436 68 N HA 0.177 4.916 4.740 -0.000 0.000 0.178 68 N C 0.699 176.192 175.510 -0.028 0.000 1.026 68 N CA 1.301 54.344 53.050 -0.012 0.000 0.880 68 N CB -0.066 38.404 38.487 -0.028 0.000 1.061 68 N HN 0.749 nan 8.380 nan 0.000 0.434 69 M N -2.386 117.186 119.600 -0.046 0.000 2.618 69 M HA 0.432 4.912 4.480 -0.000 0.000 0.281 69 M C -1.052 175.256 176.300 0.013 0.000 1.267 69 M CA -0.622 54.594 55.300 -0.141 0.000 0.845 69 M CB 2.328 34.686 32.600 -0.403 0.000 1.732 69 M HN -0.048 nan 8.290 nan 0.000 0.461 70 H N -0.611 118.618 119.070 0.265 0.000 2.770 70 H HA -0.139 4.417 4.556 -0.000 0.000 0.309 70 H C 0.176 175.627 175.328 0.205 0.000 1.206 70 H CA 1.114 57.377 56.048 0.359 0.000 1.147 70 H CB -1.817 28.114 29.762 0.281 0.000 1.422 70 H HN 0.878 nan 8.280 nan 0.000 0.420 71 Q N -0.482 119.489 119.800 0.285 0.000 2.500 71 Q HA -0.048 4.292 4.340 -0.000 0.000 0.213 71 Q C 1.979 177.983 176.000 0.006 0.000 0.974 71 Q CA 1.232 57.092 55.803 0.095 0.000 0.918 71 Q CB -0.168 28.621 28.738 0.085 0.000 0.980 71 Q HN 0.743 nan 8.270 nan 0.000 0.505 72 F N -1.721 118.239 119.950 0.016 0.000 2.407 72 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 72 F C 1.370 177.084 175.800 -0.143 0.000 1.097 72 F CA 0.379 58.361 58.000 -0.030 0.000 1.422 72 F CB -0.064 38.964 39.000 0.046 0.000 1.067 72 F HN -0.033 nan 8.300 nan 0.000 0.539 73 N N 0.616 118.775 118.700 -0.902 0.000 2.373 73 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 73 N C 1.764 176.702 175.510 -0.953 0.000 1.082 73 N CA 0.460 53.010 53.050 -0.834 0.000 0.885 73 N CB -0.240 37.820 38.487 -0.711 0.000 0.977 73 N HN 0.543 nan 8.380 nan 0.000 0.462 74 Q N 1.003 120.199 119.800 -1.008 0.000 2.096 74 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 74 Q C -0.941 174.729 176.000 -0.550 0.000 0.982 74 Q CA 1.447 56.625 55.803 -1.042 0.000 0.850 74 Q CB -0.514 27.797 28.738 -0.712 0.000 0.901 74 Q HN 0.193 nan 8.270 nan 0.000 0.422 75 P HA -0.170 nan 4.420 nan 0.000 0.219 75 P C 0.412 177.657 177.300 -0.092 0.000 1.146 75 P CA 1.192 64.172 63.100 -0.200 0.000 0.808 75 P CB -0.081 31.503 31.700 -0.192 0.000 0.779 76 H N -1.205 117.826 119.070 -0.066 0.000 2.423 76 H HA -0.025 4.531 4.556 -0.000 0.000 0.297 76 H C 1.939 177.197 175.328 -0.117 0.000 1.075 76 H CA 0.668 56.698 56.048 -0.030 0.000 1.342 76 H CB -0.793 28.954 29.762 -0.025 0.000 1.395 76 H HN 0.097 nan 8.280 nan 0.000 0.530 77 I N 1.264 121.832 120.570 -0.005 0.000 2.118 77 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 77 I C 2.071 178.206 176.117 0.031 0.000 1.070 77 I CA 1.439 62.755 61.300 0.026 0.000 1.327 77 I CB -0.794 37.264 38.000 0.096 0.000 1.034 77 I HN 0.186 nan 8.210 nan 0.000 0.405 78 K N 0.293 120.729 120.400 0.060 0.000 2.243 78 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 78 K C 2.162 178.769 176.600 0.013 0.000 1.051 78 K CA 0.955 57.255 56.287 0.022 0.000 0.970 78 K CB 0.020 32.520 32.500 0.000 0.000 0.755 78 K HN 0.265 nan 8.250 nan 0.000 0.465 79 A N 1.631 124.477 122.820 0.044 0.000 1.929 79 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 79 A C 1.681 179.284 177.584 0.032 0.000 1.176 79 A CA 0.882 52.971 52.037 0.086 0.000 0.628 79 A CB -0.811 18.308 19.000 0.198 0.000 0.816 79 A HN 0.553 nan 8.150 nan 0.000 0.444 80 C N -2.338 116.866 119.300 -0.161 0.000 2.640 80 C HA 0.615 5.075 4.460 -0.000 0.000 0.330 80 C C 2.170 177.056 174.990 -0.173 0.000 1.416 80 C CA 0.172 58.943 59.018 -0.412 0.000 2.396 80 C CB 0.669 27.849 27.740 -0.932 0.000 2.330 80 C HN 0.473 nan 8.230 nan 0.000 0.704 81 S N -0.333 115.293 115.700 -0.124 0.000 2.336 81 S HA 0.099 4.568 4.470 -0.000 0.000 0.216 81 S C 0.360 174.912 174.600 -0.081 0.000 1.032 81 S CA 0.979 59.179 58.200 0.000 0.000 0.973 81 S CB -0.473 62.832 63.200 0.174 0.000 0.888 81 S HN 0.924 nan 8.310 nan 0.000 0.455 82 H N -1.485 117.515 119.070 -0.116 0.000 2.980 82 H HA 0.677 5.233 4.556 -0.000 0.000 0.367 82 H C -1.351 173.911 175.328 -0.111 0.000 1.206 82 H CA -0.573 55.420 56.048 -0.091 0.000 1.126 82 H CB 1.809 31.523 29.762 -0.081 0.000 1.838 82 H HN 0.077 nan 8.280 nan 0.000 0.552 83 V N 2.663 122.608 119.914 0.051 0.000 2.604 83 V HA 0.417 4.537 4.120 -0.000 0.000 0.305 83 V C -0.344 175.743 176.094 -0.012 0.000 1.043 83 V CA -0.608 61.695 62.300 0.006 0.000 0.888 83 V CB 1.734 33.568 31.823 0.017 0.000 0.995 83 V HN 0.539 nan 8.190 nan 0.000 0.429 84 I N 5.075 125.636 120.570 -0.016 0.000 2.433 84 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 84 I C -0.704 175.387 176.117 -0.043 0.000 1.001 84 I CA -0.547 60.700 61.300 -0.088 0.000 1.119 84 I CB 1.831 39.734 38.000 -0.161 0.000 1.289 84 I HN 0.312 nan 8.210 nan 0.000 0.438 85 L N 5.694 126.833 121.223 -0.141 0.000 2.289 85 L HA 0.441 4.781 4.340 -0.000 0.000 0.285 85 L C -0.991 175.811 176.870 -0.114 0.000 1.049 85 L CA -0.481 54.313 54.840 -0.078 0.000 0.804 85 L CB 0.978 42.914 42.059 -0.204 0.000 1.195 85 L HN 0.415 nan 8.230 nan 0.000 0.428 86 F N 2.320 122.257 119.950 -0.021 0.000 2.313 86 F HA 0.473 5.000 4.527 -0.000 0.000 0.369 86 F C 0.664 176.457 175.800 -0.012 0.000 1.109 86 F CA -0.434 57.583 58.000 0.028 0.000 1.132 86 F CB 1.176 40.180 39.000 0.007 0.000 1.291 86 F HN 0.447 nan 8.300 nan 0.000 0.496 87 A N 4.533 127.352 122.820 -0.001 0.000 2.301 87 A HA 0.594 4.913 4.320 -0.000 0.000 0.312 87 A C -0.377 177.338 177.584 0.217 0.000 1.182 87 A CA -0.738 51.334 52.037 0.058 0.000 0.826 87 A CB 0.537 19.480 19.000 -0.096 0.000 1.134 87 A HN 0.714 nan 8.150 nan 0.000 0.501 88 N N 2.323 121.209 118.700 0.311 0.000 2.284 88 N HA 0.269 5.009 4.740 -0.000 0.000 0.300 88 N C -0.962 174.698 175.510 0.249 0.000 1.047 88 N CA -0.695 52.542 53.050 0.312 0.000 0.821 88 N CB 1.864 40.501 38.487 0.249 0.000 1.337 88 N HN 0.564 nan 8.380 nan 0.000 0.482 89 K N 1.887 122.323 120.400 0.061 0.000 2.401 89 K HA 0.110 4.430 4.320 -0.000 0.000 0.278 89 K C 1.302 177.857 176.600 -0.074 0.000 1.018 89 K CA -0.303 55.778 56.287 -0.344 0.000 0.981 89 K CB 0.842 33.147 32.500 -0.325 0.000 0.933 89 K HN 0.545 nan 8.250 nan 0.000 0.477 90 L N 1.825 122.987 121.223 -0.102 0.000 2.017 90 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 90 L C 0.894 177.843 176.870 0.131 0.000 1.073 90 L CA 1.068 55.932 54.840 0.040 0.000 0.745 90 L CB -0.231 41.842 42.059 0.022 0.000 0.894 90 L HN 0.679 nan 8.230 nan 0.000 0.432 91 S N -2.727 113.035 115.700 0.102 0.000 2.541 91 S HA 0.414 4.884 4.470 -0.000 0.000 0.280 91 S C -1.300 173.334 174.600 0.057 0.000 1.112 91 S CA -0.704 57.634 58.200 0.231 0.000 0.925 91 S CB 1.712 65.050 63.200 0.230 0.000 1.067 91 S HN 0.073 nan 8.310 nan 0.000 0.479 92 Y N 2.735 122.811 120.300 -0.374 0.000 2.328 92 Y HA 0.577 5.126 4.550 -0.000 0.000 0.337 92 Y C 0.469 176.264 175.900 -0.174 0.000 0.966 92 Y CA 0.086 58.017 58.100 -0.281 0.000 1.136 92 Y CB 1.602 39.962 38.460 -0.167 0.000 1.170 92 Y HN 1.082 nan 8.280 nan 0.000 0.470 93 T N 1.473 115.884 114.554 -0.238 0.000 2.905 93 T HA 0.330 4.679 4.350 -0.000 0.000 0.283 93 T C 1.058 175.672 174.700 -0.143 0.000 1.031 93 T CA -0.709 61.390 62.100 -0.001 0.000 1.002 93 T CB 1.485 70.315 68.868 -0.063 0.000 1.200 93 T HN 0.738 nan 8.240 nan 0.000 0.560 94 R N 0.458 120.750 120.500 -0.347 0.000 2.096 94 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 94 R C 1.188 177.406 176.300 -0.136 0.000 1.127 94 R CA 1.870 57.658 56.100 -0.520 0.000 0.968 94 R CB -0.867 29.135 30.300 -0.496 0.000 0.861 94 R HN 0.633 nan 8.270 nan 0.000 0.440 95 D N 1.027 121.345 120.400 -0.136 0.000 2.178 95 D HA -0.142 4.497 4.640 -0.000 0.000 0.201 95 D C 1.060 177.310 176.300 -0.084 0.000 0.980 95 D CA 1.236 55.189 54.000 -0.078 0.000 0.842 95 D CB -0.178 40.573 40.800 -0.081 0.000 0.948 95 D HN 0.353 nan 8.370 nan 0.000 0.472 96 D N -0.006 120.277 120.400 -0.195 0.000 2.097 96 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 96 D C 1.920 178.166 176.300 -0.090 0.000 0.984 96 D CA 0.630 54.453 54.000 -0.296 0.000 0.826 96 D CB -0.444 39.816 40.800 -0.899 0.000 0.973 96 D HN 0.206 nan 8.370 nan 0.000 0.460 97 Y N 1.585 121.793 120.300 -0.153 0.000 2.352 97 Y HA -0.156 4.394 4.550 -0.000 0.000 0.292 97 Y C 1.864 177.706 175.900 -0.097 0.000 1.136 97 Y CA 1.104 59.227 58.100 0.039 0.000 1.227 97 Y CB -0.355 38.203 38.460 0.162 0.000 0.991 97 Y HN -0.074 nan 8.280 nan 0.000 0.545 98 D N -0.853 119.569 120.400 0.037 0.000 2.123 98 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 98 D C 2.111 178.360 176.300 -0.085 0.000 0.992 98 D CA 1.671 55.702 54.000 0.052 0.000 0.833 98 D CB -0.158 40.733 40.800 0.151 0.000 0.954 98 D HN 0.170 nan 8.370 nan 0.000 0.455 99 V N -0.257 119.623 119.914 -0.057 0.000 2.407 99 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 99 V C 2.547 178.592 176.094 -0.081 0.000 1.055 99 V CA 1.337 63.609 62.300 -0.046 0.000 1.049 99 V CB -0.352 31.467 31.823 -0.007 0.000 0.662 99 V HN 0.188 nan 8.190 nan 0.000 0.455 100 V N -0.709 119.123 119.914 -0.136 0.000 2.270 100 V HA -0.191 3.928 4.120 -0.000 0.000 0.245 100 V C 2.338 178.268 176.094 -0.272 0.000 1.043 100 V CA 1.546 63.742 62.300 -0.173 0.000 1.014 100 V CB -0.526 31.190 31.823 -0.179 0.000 0.645 100 V HN 0.376 nan 8.190 nan 0.000 0.447 101 L N 0.062 121.003 121.223 -0.470 0.000 2.131 101 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 101 L C 2.563 179.309 176.870 -0.206 0.000 1.092 101 L CA 1.789 56.376 54.840 -0.422 0.000 0.759 101 L CB -1.086 40.578 42.059 -0.658 0.000 0.903 101 L HN 0.271 nan 8.230 nan 0.000 0.435 102 S N -1.015 114.597 115.700 -0.146 0.000 2.387 102 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 102 S C 1.960 176.527 174.600 -0.054 0.000 1.026 102 S CA 1.046 59.204 58.200 -0.070 0.000 0.972 102 S CB -0.036 63.139 63.200 -0.041 0.000 0.814 102 S HN 0.284 nan 8.310 nan 0.000 0.477 103 K N 2.129 122.495 120.400 -0.058 0.000 2.217 103 K HA 0.192 4.511 4.320 -0.000 0.000 0.202 103 K C 1.882 178.462 176.600 -0.034 0.000 1.051 103 K CA 1.043 57.310 56.287 -0.032 0.000 0.952 103 K CB -0.484 32.005 32.500 -0.018 0.000 0.736 103 K HN 0.217 nan 8.250 nan 0.000 0.453 104 A N 0.104 122.888 122.820 -0.060 0.000 1.902 104 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 104 A C 2.191 179.754 177.584 -0.035 0.000 1.181 104 A CA 1.772 53.778 52.037 -0.051 0.000 0.623 104 A CB -0.663 18.286 19.000 -0.084 0.000 0.818 104 A HN 0.120 nan 8.150 nan 0.000 0.443 105 V N -0.281 119.610 119.914 -0.039 0.000 2.427 105 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 105 V C 2.987 179.073 176.094 -0.014 0.000 1.051 105 V CA 1.730 64.016 62.300 -0.023 0.000 1.048 105 V CB -1.160 30.650 31.823 -0.022 0.000 0.666 105 V HN 0.596 nan 8.190 nan 0.000 0.456 106 A N -0.001 122.810 122.820 -0.014 0.000 1.930 106 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 106 A C 1.856 179.438 177.584 -0.003 0.000 1.175 106 A CA 1.832 53.865 52.037 -0.006 0.000 0.627 106 A CB -0.516 18.481 19.000 -0.005 0.000 0.815 106 A HN 0.517 nan 8.150 nan 0.000 0.443 107 D N -1.064 119.334 120.400 -0.003 0.000 2.371 107 D HA 0.065 4.705 4.640 -0.000 0.000 0.221 107 D C 0.477 176.778 176.300 0.002 0.000 0.986 107 D CA 0.734 54.735 54.000 0.002 0.000 0.899 107 D CB 0.014 40.816 40.800 0.004 0.000 0.902 107 D HN 0.427 nan 8.370 nan 0.000 0.530 108 K N -1.724 118.675 120.400 -0.001 0.000 3.553 108 K HA -0.249 4.070 4.320 -0.000 0.000 0.303 108 K C 1.236 177.837 176.600 0.001 0.000 1.327 108 K CA 0.951 57.238 56.287 0.000 0.000 0.983 108 K CB -1.337 31.165 32.500 0.003 0.000 1.275 108 K HN 0.105 nan 8.250 nan 0.000 0.453 109 R N 1.400 121.900 120.500 -0.000 0.000 2.091 109 R HA -0.065 4.274 4.340 -0.000 0.000 0.238 109 R C 0.936 177.237 176.300 0.001 0.000 1.136 109 R CA 1.903 58.005 56.100 0.002 0.000 0.959 109 R CB -0.070 30.231 30.300 0.002 0.000 0.856 109 R HN 0.541 nan 8.270 nan 0.000 0.437 110 I N -2.689 117.877 120.570 -0.007 0.000 2.785 110 I HA 0.421 4.591 4.170 -0.000 0.000 0.302 110 I C -0.878 175.237 176.117 -0.004 0.000 1.069 110 I CA -1.039 60.258 61.300 -0.005 0.000 1.045 110 I CB 2.430 40.421 38.000 -0.015 0.000 1.236 110 I HN -0.254 nan 8.210 nan 0.000 0.429 111 T N 2.170 116.725 114.554 0.002 0.000 2.909 111 T HA 0.097 4.447 4.350 -0.000 0.000 0.289 111 T C 0.921 175.623 174.700 0.004 0.000 1.005 111 T CA -0.072 62.031 62.100 0.004 0.000 1.084 111 T CB 1.534 70.406 68.868 0.007 0.000 0.975 111 T HN 0.827 nan 8.240 nan 0.000 0.509 112 E N 1.775 121.977 120.200 0.004 0.000 2.197 112 E HA -0.247 4.102 4.350 -0.000 0.000 0.205 112 E C 1.741 178.350 176.600 0.015 0.000 1.029 112 E CA 1.755 58.160 56.400 0.007 0.000 0.828 112 E CB -0.036 29.668 29.700 0.006 0.000 0.737 112 E HN 0.547 nan 8.360 nan 0.000 0.464 113 E N 0.173 120.382 120.200 0.015 0.000 2.106 113 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 113 E C 1.919 178.537 176.600 0.029 0.000 0.984 113 E CA 1.357 57.769 56.400 0.020 0.000 0.806 113 E CB -0.350 29.360 29.700 0.016 0.000 0.750 113 E HN 0.671 nan 8.360 nan 0.000 0.458 114 Q N 0.807 120.623 119.800 0.026 0.000 2.403 114 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 114 Q C 1.781 177.807 176.000 0.043 0.000 0.932 114 Q CA 0.407 56.230 55.803 0.035 0.000 0.945 114 Q CB -0.074 28.680 28.738 0.028 0.000 1.045 114 Q HN 0.180 nan 8.270 nan 0.000 0.511 115 K N 2.121 122.544 120.400 0.038 0.000 2.020 115 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 115 K C 1.951 178.643 176.600 0.154 0.000 1.050 115 K CA 2.057 58.369 56.287 0.042 0.000 0.929 115 K CB 0.027 32.558 32.500 0.052 0.000 0.714 115 K HN 0.296 nan 8.250 nan 0.000 0.443 116 E N 0.291 120.596 120.200 0.176 0.000 2.118 116 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 116 E C 1.790 178.517 176.600 0.211 0.000 0.992 116 E CA 1.451 57.983 56.400 0.221 0.000 0.804 116 E CB -0.357 29.401 29.700 0.096 0.000 0.741 116 E HN 0.465 nan 8.360 nan 0.000 0.458 117 A N 1.295 124.197 122.820 0.137 0.000 2.072 117 A HA 0.362 4.682 4.320 -0.000 0.000 0.216 117 A C 2.339 180.001 177.584 0.130 0.000 1.156 117 A CA 0.954 53.059 52.037 0.114 0.000 0.701 117 A CB -0.199 18.845 19.000 0.073 0.000 0.816 117 A HN 0.327 nan 8.150 nan 0.000 0.458 118 A N -1.498 121.394 122.820 0.120 0.000 2.119 118 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 118 A C 1.620 179.301 177.584 0.163 0.000 1.152 118 A CA 0.528 52.620 52.037 0.091 0.000 0.708 118 A CB -0.703 18.292 19.000 -0.008 0.000 0.805 118 A HN 0.458 nan 8.150 nan 0.000 0.460 119 F N 0.086 120.135 119.950 0.165 0.000 2.546 119 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 119 F C 2.467 178.372 175.800 0.176 0.000 1.120 119 F CA 0.556 58.701 58.000 0.242 0.000 1.456 119 F CB 0.065 39.130 39.000 0.107 0.000 1.088 119 F HN 0.313 nan 8.300 nan 0.000 0.572 120 A N -0.741 122.226 122.820 0.244 0.000 1.978 120 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 120 A C 2.318 179.853 177.584 -0.081 0.000 1.170 120 A CA 2.015 54.097 52.037 0.076 0.000 0.636 120 A CB -0.895 18.133 19.000 0.047 0.000 0.810 120 A HN 0.284 nan 8.150 nan 0.000 0.448 121 S N -1.284 114.423 115.700 0.012 0.000 2.474 121 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 121 S C 1.392 175.841 174.600 -0.251 0.000 0.997 121 S CA 0.895 59.046 58.200 -0.082 0.000 0.949 121 S CB -0.469 62.862 63.200 0.219 0.000 0.766 121 S HN 0.594 nan 8.310 nan 0.000 0.517 122 F N 3.385 123.167 119.950 -0.279 0.000 2.293 122 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 122 F C 2.121 177.752 175.800 -0.283 0.000 1.086 122 F CA 0.972 58.786 58.000 -0.310 0.000 1.375 122 F CB -0.252 38.722 39.000 -0.043 0.000 1.045 122 F HN 0.180 nan 8.300 nan 0.000 0.516 123 K N -0.499 119.699 120.400 -0.338 0.000 2.281 123 K HA -0.236 4.083 4.320 -0.000 0.000 0.203 123 K C 1.792 178.161 176.600 -0.386 0.000 1.046 123 K CA 1.906 57.979 56.287 -0.356 0.000 0.938 123 K CB -1.287 30.988 32.500 -0.374 0.000 0.737 123 K HN 0.345 nan 8.250 nan 0.000 0.458 124 F N 1.056 120.840 119.950 -0.277 0.000 2.502 124 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 124 F C 2.104 177.561 175.800 -0.572 0.000 1.111 124 F CA -0.110 57.697 58.000 -0.321 0.000 1.445 124 F CB 0.121 38.989 39.000 -0.219 0.000 1.081 124 F HN -0.180 nan 8.300 nan 0.000 0.558 125 V N 0.692 120.214 119.914 -0.654 0.000 2.426 125 V HA -0.190 3.930 4.120 -0.000 0.000 0.242 125 V C 2.219 177.945 176.094 -0.613 0.000 1.036 125 V CA 1.838 63.535 62.300 -1.006 0.000 1.044 125 V CB -0.478 30.543 31.823 -1.337 0.000 0.688 125 V HN 0.357 nan 8.190 nan 0.000 0.462 126 E N 0.532 120.468 120.200 -0.441 0.000 2.268 126 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 126 E C 1.973 178.457 176.600 -0.193 0.000 0.995 126 E CA 0.998 57.291 56.400 -0.178 0.000 0.836 126 E CB -0.329 29.324 29.700 -0.077 0.000 0.763 126 E HN 0.451 nan 8.360 nan 0.000 0.491 127 L N 1.249 122.333 121.223 -0.231 0.000 2.622 127 L HA 0.057 4.397 4.340 -0.000 0.000 0.233 127 L C 0.612 177.348 176.870 -0.223 0.000 1.156 127 L CA 1.102 55.839 54.840 -0.171 0.000 0.866 127 L CB -0.230 41.767 42.059 -0.103 0.000 0.980 127 L HN 0.117 nan 8.230 nan 0.000 0.448 128 N N -1.660 116.840 118.700 -0.334 0.000 2.299 128 N HA 0.071 4.811 4.740 -0.000 0.000 0.246 128 N C -0.612 174.688 175.510 -0.350 0.000 1.254 128 N CA -0.085 52.757 53.050 -0.348 0.000 0.879 128 N CB 0.397 38.503 38.487 -0.636 0.000 1.214 128 N HN 0.188 nan 8.380 nan 0.000 0.510 129 C N 1.500 120.578 119.300 -0.371 0.000 2.482 129 C HA 0.226 4.686 4.460 -0.000 0.000 0.378 129 C C 0.731 175.529 174.990 -0.320 0.000 1.284 129 C CA -0.482 58.217 59.018 -0.531 0.000 1.826 129 C CB -0.577 26.979 27.740 -0.307 0.000 2.473 129 C HN 0.330 nan 8.230 nan 0.000 0.562 130 D N 2.980 123.188 120.400 -0.321 0.000 2.363 130 D HA 0.009 4.649 4.640 -0.000 0.000 0.240 130 D C 1.356 177.590 176.300 -0.110 0.000 1.236 130 D CA 0.159 54.066 54.000 -0.156 0.000 0.927 130 D CB 0.729 41.467 40.800 -0.103 0.000 1.150 130 D HN 0.782 nan 8.370 nan 0.000 0.458 131 E N 0.798 120.958 120.200 -0.066 0.000 2.208 131 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 131 E C 0.560 177.140 176.600 -0.032 0.000 0.988 131 E CA 0.804 57.178 56.400 -0.044 0.000 0.828 131 E CB -0.228 29.453 29.700 -0.030 0.000 0.763 131 E HN 0.256 nan 8.360 nan 0.000 0.478 132 N N 0.866 119.548 118.700 -0.029 0.000 2.461 132 N HA 0.069 4.809 4.740 -0.000 0.000 0.188 132 N C 1.066 176.571 175.510 -0.008 0.000 1.134 132 N CA 1.008 54.052 53.050 -0.010 0.000 0.878 132 N CB 0.570 39.059 38.487 0.003 0.000 0.972 132 N HN 0.452 nan 8.380 nan 0.000 0.456 133 G N 0.385 109.160 108.800 -0.041 0.000 2.148 133 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.254 133 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.254 133 G C -0.160 174.731 174.900 -0.016 0.000 0.981 133 G CA 0.075 45.155 45.100 -0.034 0.000 0.670 133 G HN 0.413 nan 8.290 nan 0.000 0.528 134 E N -0.892 119.281 120.200 -0.044 0.000 2.250 134 E HA 0.574 4.924 4.350 -0.000 0.000 0.269 134 E C 0.344 176.902 176.600 -0.070 0.000 1.018 134 E CA -0.836 55.600 56.400 0.060 0.000 0.873 134 E CB 0.725 30.469 29.700 0.073 0.000 1.134 134 E HN 0.520 nan 8.360 nan 0.000 0.403 135 H N 0.876 120.020 119.070 0.122 0.000 2.923 135 H HA 0.045 4.601 4.556 -0.000 0.000 0.268 135 H C 1.141 176.616 175.328 0.244 0.000 1.148 135 H CA 0.059 56.221 56.048 0.190 0.000 1.146 135 H CB 0.667 30.595 29.762 0.277 0.000 1.607 135 H HN 0.499 nan 8.280 nan 0.000 0.566 136 K N 1.142 121.703 120.400 0.268 0.000 2.286 136 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 136 K C 1.887 178.594 176.600 0.179 0.000 1.045 136 K CA 1.297 57.711 56.287 0.210 0.000 0.935 136 K CB -0.047 32.559 32.500 0.178 0.000 0.737 136 K HN 0.080 nan 8.250 nan 0.000 0.460 137 A N 0.416 123.337 122.820 0.167 0.000 2.067 137 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 137 A C 1.726 179.415 177.584 0.174 0.000 1.156 137 A CA 0.747 52.857 52.037 0.121 0.000 0.683 137 A CB -0.665 18.385 19.000 0.083 0.000 0.808 137 A HN 0.741 nan 8.150 nan 0.000 0.455 138 W N 0.737 122.049 121.300 0.020 0.000 2.762 138 W HA -0.014 4.646 4.660 -0.000 0.000 0.265 138 W C 2.164 178.690 176.519 0.012 0.000 1.263 138 W CA 1.603 58.951 57.345 0.005 0.000 1.411 138 W CB -0.023 29.437 29.460 0.001 0.000 1.065 138 W HN 0.275 nan 8.180 nan 0.000 0.609 139 T N -1.640 112.895 114.554 -0.033 0.000 2.937 139 T HA -0.083 4.266 4.350 -0.000 0.000 0.260 139 T C 1.857 176.527 174.700 -0.049 0.000 1.051 139 T CA 1.328 63.292 62.100 -0.228 0.000 1.141 139 T CB -0.476 68.369 68.868 -0.038 0.000 0.879 139 T HN 0.175 nan 8.240 nan 0.000 0.459 140 K N 1.845 122.290 120.400 0.074 0.000 2.063 140 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 140 K C -0.698 175.999 176.600 0.161 0.000 1.048 140 K CA 1.385 57.778 56.287 0.176 0.000 0.928 140 K CB -0.885 31.713 32.500 0.164 0.000 0.713 140 K HN 0.311 nan 8.250 nan 0.000 0.442 141 P HA -0.129 nan 4.420 nan 0.000 0.218 141 P C 0.904 178.254 177.300 0.083 0.000 1.149 141 P CA 1.017 64.115 63.100 -0.003 0.000 0.817 141 P CB 0.071 31.730 31.700 -0.069 0.000 0.785 142 Q N -0.501 119.301 119.800 0.003 0.000 2.124 142 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 142 Q C 2.202 178.451 176.000 0.415 0.000 0.977 142 Q CA 1.812 57.674 55.803 0.099 0.000 0.850 142 Q CB -1.371 27.271 28.738 -0.161 0.000 0.901 142 Q HN 0.207 nan 8.270 nan 0.000 0.429 143 A N 0.052 123.124 122.820 0.420 0.000 1.933 143 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 143 A C 1.815 179.570 177.584 0.285 0.000 1.175 143 A CA 1.105 53.421 52.037 0.465 0.000 0.628 143 A CB -0.741 18.515 19.000 0.426 0.000 0.814 143 A HN 0.301 nan 8.150 nan 0.000 0.444 144 Y N -0.583 119.773 120.300 0.093 0.000 2.352 144 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 144 Y C 2.121 178.008 175.900 -0.021 0.000 1.136 144 Y CA 1.045 59.135 58.100 -0.016 0.000 1.227 144 Y CB -0.309 38.141 38.460 -0.017 0.000 0.991 144 Y HN 0.342 nan 8.280 nan 0.000 0.545 145 L N -0.750 120.582 121.223 0.181 0.000 2.056 145 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 145 L C 2.451 179.352 176.870 0.052 0.000 1.078 145 L CA 1.460 56.369 54.840 0.115 0.000 0.749 145 L CB -0.453 41.697 42.059 0.152 0.000 0.901 145 L HN 0.186 nan 8.230 nan 0.000 0.433 146 A N -0.266 122.588 122.820 0.056 0.000 1.933 146 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 146 A C 2.133 179.690 177.584 -0.045 0.000 1.175 146 A CA 1.793 53.796 52.037 -0.056 0.000 0.628 146 A CB -0.787 18.117 19.000 -0.160 0.000 0.814 146 A HN 0.484 nan 8.150 nan 0.000 0.444 147 L N 0.098 121.204 121.223 -0.195 0.000 2.056 147 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 147 L C 2.322 179.024 176.870 -0.279 0.000 1.078 147 L CA 2.320 56.828 54.840 -0.553 0.000 0.749 147 L CB -1.096 40.395 42.059 -0.946 0.000 0.901 147 L HN 0.267 nan 8.230 nan 0.000 0.433 148 G N -0.764 107.946 108.800 -0.149 0.000 2.432 148 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.219 148 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.219 148 G C 1.500 176.381 174.900 -0.030 0.000 1.135 148 G CA 0.828 45.888 45.100 -0.067 0.000 0.767 148 G HN 0.501 nan 8.290 nan 0.000 0.550 149 N N 1.269 119.942 118.700 -0.044 0.000 2.106 149 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 149 N C 2.425 177.910 175.510 -0.042 0.000 1.029 149 N CA 1.603 54.628 53.050 -0.041 0.000 0.848 149 N CB -0.476 37.970 38.487 -0.069 0.000 1.007 149 N HN 0.209 nan 8.380 nan 0.000 0.423 150 A N 0.711 123.486 122.820 -0.075 0.000 1.902 150 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 150 A C 2.381 179.933 177.584 -0.054 0.000 1.181 150 A CA 1.112 53.107 52.037 -0.070 0.000 0.623 150 A CB -0.835 18.155 19.000 -0.015 0.000 0.818 150 A HN 0.377 nan 8.150 nan 0.000 0.443 151 L N -1.923 119.260 121.223 -0.067 0.000 2.093 151 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 151 L C 2.582 179.442 176.870 -0.016 0.000 1.085 151 L CA 1.795 56.595 54.840 -0.066 0.000 0.755 151 L CB -0.634 41.368 42.059 -0.094 0.000 0.904 151 L HN 0.637 nan 8.230 nan 0.000 0.435 152 H N -0.611 118.420 119.070 -0.066 0.000 2.357 152 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 152 H C 2.246 177.550 175.328 -0.040 0.000 1.082 152 H CA 1.741 57.763 56.048 -0.043 0.000 1.342 152 H CB 0.337 30.079 29.762 -0.033 0.000 1.389 152 H HN 0.132 nan 8.280 nan 0.000 0.511 153 T N 0.690 115.318 114.554 0.123 0.000 2.746 153 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 153 T C 2.059 176.769 174.700 0.017 0.000 1.039 153 T CA 1.398 63.526 62.100 0.046 0.000 1.142 153 T CB -0.236 68.615 68.868 -0.028 0.000 0.866 153 T HN 0.252 nan 8.240 nan 0.000 0.444 154 L N 0.615 121.828 121.223 -0.016 0.000 2.141 154 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 154 L C 2.952 179.806 176.870 -0.028 0.000 1.094 154 L CA 0.951 55.766 54.840 -0.042 0.000 0.763 154 L CB -0.575 41.440 42.059 -0.074 0.000 0.908 154 L HN 0.234 nan 8.230 nan 0.000 0.437 155 A N 0.182 122.988 122.820 -0.024 0.000 1.930 155 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 155 A C 2.372 179.967 177.584 0.020 0.000 1.175 155 A CA 1.201 53.221 52.037 -0.028 0.000 0.627 155 A CB -0.360 18.581 19.000 -0.097 0.000 0.815 155 A HN 0.328 nan 8.150 nan 0.000 0.443 156 R N -0.731 119.800 120.500 0.051 0.000 2.148 156 R HA 0.102 4.442 4.340 -0.000 0.000 0.223 156 R C 1.423 177.755 176.300 0.052 0.000 1.088 156 R CA 1.005 57.148 56.100 0.072 0.000 0.985 156 R CB -0.294 30.066 30.300 0.099 0.000 0.880 156 R HN 0.463 nan 8.270 nan 0.000 0.451 157 L N 0.498 121.742 121.223 0.035 0.000 2.567 157 L HA 0.088 4.428 4.340 -0.000 0.000 0.225 157 L C -0.027 176.875 176.870 0.054 0.000 1.119 157 L CA -0.018 54.842 54.840 0.033 0.000 0.871 157 L CB -0.094 41.970 42.059 0.007 0.000 1.036 157 L HN 0.249 nan 8.230 nan 0.000 0.459 158 N N 1.207 119.939 118.700 0.053 0.000 2.758 158 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 158 N C -0.439 175.117 175.510 0.077 0.000 1.076 158 N CA 0.726 53.825 53.050 0.082 0.000 0.696 158 N CB -1.089 37.469 38.487 0.118 0.000 0.979 158 N HN 0.308 nan 8.380 nan 0.000 0.550 159 I N 0.390 120.941 120.570 -0.031 0.000 2.404 159 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 159 I C 0.455 176.462 176.117 -0.184 0.000 0.992 159 I CA -0.713 60.462 61.300 -0.209 0.000 1.149 159 I CB 1.578 39.449 38.000 -0.216 0.000 1.315 159 I HN -0.126 nan 8.210 nan 0.000 0.446 160 D N 4.291 124.552 120.400 -0.232 0.000 2.339 160 D HA 0.418 5.057 4.640 -0.000 0.000 0.245 160 D C -0.249 175.987 176.300 -0.107 0.000 1.115 160 D CA 0.296 54.198 54.000 -0.164 0.000 0.917 160 D CB 1.661 42.394 40.800 -0.112 0.000 1.192 160 D HN 0.625 nan 8.370 nan 0.000 0.428 161 S N -0.614 114.991 115.700 -0.159 0.000 2.596 161 S HA 0.644 5.114 4.470 -0.000 0.000 0.270 161 S C -0.998 173.535 174.600 -0.112 0.000 1.155 161 S CA -0.829 57.333 58.200 -0.064 0.000 0.827 161 S CB 2.011 65.148 63.200 -0.106 0.000 1.130 161 S HN 0.242 nan 8.310 nan 0.000 0.467 162 T N 2.009 116.536 114.554 -0.044 0.000 3.050 162 T HA 0.495 4.845 4.350 -0.000 0.000 0.310 162 T C -0.729 173.936 174.700 -0.058 0.000 0.978 162 T CA -0.467 61.583 62.100 -0.083 0.000 1.013 162 T CB 1.373 70.191 68.868 -0.083 0.000 1.000 162 T HN 0.721 nan 8.240 nan 0.000 0.447 163 T N 4.863 119.372 114.554 -0.076 0.000 2.884 163 T HA 0.486 4.836 4.350 -0.000 0.000 0.298 163 T C 0.106 174.791 174.700 -0.025 0.000 0.998 163 T CA -0.266 61.786 62.100 -0.080 0.000 1.124 163 T CB 0.239 69.035 68.868 -0.119 0.000 0.931 163 T HN 0.455 nan 8.240 nan 0.000 0.531 164 M N 2.598 122.191 119.600 -0.012 0.000 2.124 164 M HA 0.291 4.771 4.480 -0.000 0.000 0.280 164 M C 0.630 176.953 176.300 0.039 0.000 0.954 164 M CA -0.331 54.987 55.300 0.031 0.000 0.958 164 M CB 2.333 34.974 32.600 0.068 0.000 1.611 164 M HN 0.652 nan 8.290 nan 0.000 0.449 165 E N 1.696 121.924 120.200 0.047 0.000 2.460 165 E HA 0.134 4.484 4.350 -0.000 0.000 0.200 165 E C 1.068 177.674 176.600 0.010 0.000 1.011 165 E CA -0.190 56.252 56.400 0.070 0.000 0.912 165 E CB 0.696 30.454 29.700 0.097 0.000 0.953 165 E HN 0.903 nan 8.360 nan 0.000 0.494 166 G N 2.661 111.423 108.800 -0.063 0.000 3.213 166 G HA2 0.321 4.281 3.960 -0.000 0.000 0.263 166 G HA3 0.321 4.281 3.960 -0.000 0.000 0.263 166 G C 0.134 175.041 174.900 0.012 0.000 0.829 166 G CA -0.085 44.797 45.100 -0.363 0.000 1.983 166 G HN 0.172 nan 8.290 nan 0.000 0.616 167 I N -3.092 117.563 120.570 0.141 0.000 3.206 167 I HA 0.655 4.825 4.170 -0.000 0.000 0.313 167 I C -1.507 174.681 176.117 0.119 0.000 1.103 167 I CA -1.408 59.933 61.300 0.068 0.000 0.985 167 I CB 2.750 40.744 38.000 -0.011 0.000 1.240 167 I HN -0.126 nan 8.210 nan 0.000 0.464 168 D N 2.585 122.939 120.400 -0.077 0.000 2.477 168 D HA 0.407 5.047 4.640 -0.000 0.000 0.239 168 D C -2.040 174.250 176.300 -0.016 0.000 1.102 168 D CA -2.145 51.839 54.000 -0.027 0.000 0.901 168 D CB 1.754 42.491 40.800 -0.106 0.000 1.026 168 D HN 0.264 nan 8.370 nan 0.000 0.515 169 P HA -0.118 nan 4.420 nan 0.000 0.218 169 P C 1.166 178.478 177.300 0.020 0.000 1.148 169 P CA 0.740 63.850 63.100 0.016 0.000 0.822 169 P CB 0.591 32.319 31.700 0.046 0.000 0.784 170 E N -0.570 119.649 120.200 0.031 0.000 2.016 170 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 170 E C 1.830 178.438 176.600 0.013 0.000 0.985 170 E CA 0.924 57.340 56.400 0.027 0.000 0.802 170 E CB -0.523 29.193 29.700 0.028 0.000 0.762 170 E HN 0.020 nan 8.360 nan 0.000 0.448 171 L N 1.242 122.461 121.223 -0.007 0.000 2.131 171 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 171 L C 2.302 179.170 176.870 -0.004 0.000 1.092 171 L CA 1.206 56.032 54.840 -0.022 0.000 0.759 171 L CB -0.411 41.616 42.059 -0.053 0.000 0.903 171 L HN 0.211 nan 8.230 nan 0.000 0.435 172 L N -1.858 119.379 121.223 0.024 0.000 2.083 172 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 172 L C 2.440 179.411 176.870 0.168 0.000 1.083 172 L CA 1.231 56.152 54.840 0.134 0.000 0.752 172 L CB -0.505 41.611 42.059 0.096 0.000 0.899 172 L HN 0.181 nan 8.230 nan 0.000 0.433 173 S N -0.937 114.815 115.700 0.087 0.000 2.423 173 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 173 S C 1.834 176.470 174.600 0.059 0.000 1.014 173 S CA 1.048 59.298 58.200 0.083 0.000 0.965 173 S CB 0.001 63.236 63.200 0.058 0.000 0.785 173 S HN 0.415 nan 8.310 nan 0.000 0.495 174 E N 0.622 120.837 120.200 0.024 0.000 2.060 174 E HA 0.026 4.375 4.350 -0.000 0.000 0.189 174 E C 1.880 178.445 176.600 -0.059 0.000 0.974 174 E CA 0.585 56.979 56.400 -0.010 0.000 0.808 174 E CB -0.037 29.651 29.700 -0.019 0.000 0.768 174 E HN 0.444 nan 8.360 nan 0.000 0.453 175 I N 0.015 120.517 120.570 -0.114 0.000 2.252 175 I HA -0.185 3.984 4.170 -0.000 0.000 0.245 175 I C 0.695 176.509 176.117 -0.504 0.000 1.102 175 I CA 0.934 62.038 61.300 -0.326 0.000 1.385 175 I CB 0.061 37.805 38.000 -0.428 0.000 1.064 175 I HN 0.047 nan 8.210 nan 0.000 0.414 176 F N 0.645 120.591 119.950 -0.007 0.000 2.848 176 F HA 0.424 4.951 4.527 -0.000 0.000 0.321 176 F C 1.602 177.402 175.800 0.000 0.000 1.281 176 F CA -0.341 57.656 58.000 -0.006 0.000 1.209 176 F CB -0.098 38.893 39.000 -0.014 0.000 1.152 176 F HN -0.112 nan 8.300 nan 0.000 0.521 177 A N 0.099 122.963 122.820 0.073 0.000 1.884 177 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 177 A C 2.022 179.653 177.584 0.078 0.000 1.197 177 A CA 2.704 54.778 52.037 0.062 0.000 0.637 177 A CB -0.614 18.398 19.000 0.020 0.000 0.827 177 A HN 0.467 nan 8.150 nan 0.000 0.450 178 D N -1.469 118.975 120.400 0.073 0.000 2.249 178 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 178 D C 1.873 178.221 176.300 0.079 0.000 0.962 178 D CA 1.052 55.094 54.000 0.069 0.000 0.860 178 D CB -0.016 40.814 40.800 0.051 0.000 0.955 178 D HN 0.540 nan 8.370 nan 0.000 0.505 179 E N -0.438 119.821 120.200 0.097 0.000 2.152 179 E HA 0.031 4.380 4.350 -0.000 0.000 0.192 179 E C 1.344 177.954 176.600 0.018 0.000 0.983 179 E CA 0.601 57.034 56.400 0.054 0.000 0.818 179 E CB 0.074 29.822 29.700 0.079 0.000 0.758 179 E HN 0.311 nan 8.360 nan 0.000 0.467 180 L N 0.441 121.716 121.223 0.087 0.000 2.653 180 L HA 0.188 4.527 4.340 -0.000 0.000 0.231 180 L C 0.335 177.326 176.870 0.202 0.000 1.153 180 L CA -0.413 54.494 54.840 0.112 0.000 0.933 180 L CB 0.180 42.306 42.059 0.112 0.000 1.175 180 L HN -0.112 nan 8.230 nan 0.000 0.473 181 K N 1.060 121.567 120.400 0.178 0.000 2.436 181 K HA 0.264 4.584 4.320 -0.000 0.000 0.282 181 K C 1.113 177.858 176.600 0.242 0.000 1.044 181 K CA 1.008 57.395 56.287 0.167 0.000 1.028 181 K CB 0.267 32.837 32.500 0.118 0.000 0.919 181 K HN 0.229 nan 8.250 nan 0.000 0.474 182 G N 2.349 111.231 108.800 0.136 0.000 2.159 182 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 182 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 182 G C -0.571 174.208 174.900 -0.203 0.000 0.977 182 G CA 0.384 45.483 45.100 -0.002 0.000 0.652 182 G HN 0.518 nan 8.290 nan 0.000 0.531 183 Y N 0.000 120.327 120.300 0.045 0.000 2.669 183 Y HA 0.637 5.187 4.550 -0.000 0.000 0.335 183 Y C 0.238 176.151 175.900 0.022 0.000 1.116 183 Y CA -0.631 57.493 58.100 0.041 0.000 1.081 183 Y CB 1.450 39.922 38.460 0.020 0.000 1.297 183 Y HN 0.384 nan 8.280 nan 0.000 0.484 184 E N -0.380 119.925 120.200 0.175 0.000 2.393 184 E HA 0.656 5.006 4.350 -0.000 0.000 0.273 184 E C -1.842 174.725 176.600 -0.055 0.000 0.918 184 E CA -1.071 55.336 56.400 0.012 0.000 0.773 184 E CB 2.416 32.092 29.700 -0.041 0.000 1.275 184 E HN 0.544 nan 8.360 nan 0.000 0.451 185 C N 2.193 121.369 119.300 -0.207 0.000 2.381 185 C HA 0.433 4.893 4.460 -0.000 0.000 0.328 185 C C -0.081 174.760 174.990 -0.249 0.000 1.190 185 C CA -0.312 58.622 59.018 -0.139 0.000 1.369 185 C CB -0.048 27.660 27.740 -0.054 0.000 2.029 185 C HN 0.874 nan 8.230 nan 0.000 0.448 186 H N 2.924 122.088 119.070 0.156 0.000 2.705 186 H HA 0.320 4.876 4.556 -0.000 0.000 0.269 186 H C 0.248 175.657 175.328 0.137 0.000 0.998 186 H CA 0.528 56.673 56.048 0.162 0.000 1.193 186 H CB 1.110 31.004 29.762 0.220 0.000 1.485 186 H HN 0.449 nan 8.280 nan 0.000 0.521 187 V N 0.443 120.456 119.914 0.164 0.000 2.932 187 V HA 0.719 4.839 4.120 -0.000 0.000 0.307 187 V C -1.399 174.742 176.094 0.078 0.000 1.147 187 V CA -0.579 61.750 62.300 0.048 0.000 0.951 187 V CB 1.922 33.632 31.823 -0.189 0.000 1.031 187 V HN 0.300 nan 8.190 nan 0.000 0.426 188 A N 5.107 127.967 122.820 0.067 0.000 2.430 188 A HA 1.000 5.320 4.320 -0.000 0.000 0.300 188 A C -1.682 175.953 177.584 0.086 0.000 1.124 188 A CA -0.718 51.395 52.037 0.127 0.000 0.766 188 A CB 1.916 20.974 19.000 0.097 0.000 1.328 188 A HN 1.478 nan 8.150 nan 0.000 0.424 189 L N 0.739 122.037 121.223 0.126 0.000 2.446 189 L HA 0.723 5.063 4.340 -0.000 0.000 0.268 189 L C -0.026 176.854 176.870 0.017 0.000 0.975 189 L CA -0.046 54.830 54.840 0.059 0.000 0.848 189 L CB 1.239 43.370 42.059 0.121 0.000 1.225 189 L HN 1.032 nan 8.230 nan 0.000 0.410 190 A N 6.183 128.983 122.820 -0.033 0.000 2.363 190 A HA 0.743 5.063 4.320 -0.000 0.000 0.270 190 A C -0.283 177.212 177.584 -0.148 0.000 1.121 190 A CA -0.354 51.607 52.037 -0.127 0.000 0.800 190 A CB 0.144 19.016 19.000 -0.214 0.000 1.052 190 A HN 0.870 nan 8.150 nan 0.000 0.493 191 I N -0.591 119.866 120.570 -0.187 0.000 2.785 191 I HA 0.995 5.165 4.170 -0.000 0.000 0.302 191 I C 0.169 176.177 176.117 -0.181 0.000 1.069 191 I CA -0.430 60.788 61.300 -0.136 0.000 1.045 191 I CB 2.394 40.323 38.000 -0.119 0.000 1.236 191 I HN 0.987 nan 8.210 nan 0.000 0.429 192 G N 3.006 111.746 108.800 -0.100 0.000 2.452 192 G HA2 0.279 4.239 3.960 -0.000 0.000 0.224 192 G HA3 0.279 4.239 3.960 -0.000 0.000 0.224 192 G C -2.328 172.401 174.900 -0.286 0.000 1.208 192 G CA -0.727 44.323 45.100 -0.084 0.000 0.946 192 G HN 0.627 nan 8.290 nan 0.000 0.481 193 Y N 1.827 122.301 120.300 0.290 0.000 2.391 193 Y HA 0.504 5.054 4.550 -0.000 0.000 0.341 193 Y C 0.801 176.749 175.900 0.079 0.000 0.965 193 Y CA -0.927 57.255 58.100 0.135 0.000 1.067 193 Y CB 1.525 40.005 38.460 0.033 0.000 1.199 193 Y HN 0.755 nan 8.280 nan 0.000 0.450 194 H N 1.830 120.921 119.070 0.036 0.000 2.852 194 H HA 0.031 4.587 4.556 -0.000 0.000 0.362 194 H C -0.511 174.848 175.328 0.052 0.000 1.122 194 H CA -0.157 55.833 56.048 -0.097 0.000 1.419 194 H CB 0.670 30.401 29.762 -0.053 0.000 1.401 194 H HN 0.713 nan 8.280 nan 0.000 0.609 195 H N 3.488 122.575 119.070 0.029 0.000 2.848 195 H HA 0.053 4.609 4.556 -0.000 0.000 0.317 195 H C -1.745 173.613 175.328 0.049 0.000 1.046 195 H CA -1.935 54.127 56.048 0.024 0.000 1.470 195 H CB 1.157 30.961 29.762 0.069 0.000 1.483 195 H HN 0.482 nan 8.280 nan 0.000 0.548 196 P HA -0.153 nan 4.420 nan 0.000 0.218 196 P C 1.064 178.515 177.300 0.251 0.000 1.148 196 P CA 2.056 65.204 63.100 0.081 0.000 0.822 196 P CB 0.435 32.110 31.700 -0.042 0.000 0.784 197 S N -2.712 113.239 115.700 0.418 0.000 2.575 197 S HA 0.096 4.566 4.470 -0.000 0.000 0.230 197 S C 1.442 176.110 174.600 0.113 0.000 1.062 197 S CA -0.204 58.135 58.200 0.230 0.000 0.913 197 S CB -0.457 62.853 63.200 0.184 0.000 0.837 197 S HN 0.002 nan 8.310 nan 0.000 0.487 198 E N 1.718 121.888 120.200 -0.049 0.000 2.479 198 E HA 0.140 4.489 4.350 -0.000 0.000 0.193 198 E C -0.452 176.149 176.600 0.002 0.000 1.049 198 E CA 0.142 56.441 56.400 -0.169 0.000 0.870 198 E CB -0.183 29.212 29.700 -0.508 0.000 0.944 198 E HN 0.477 nan 8.360 nan 0.000 0.492 199 D N 1.124 121.578 120.400 0.090 0.000 2.422 199 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 199 D C 0.978 177.280 176.300 0.004 0.000 1.190 199 D CA -0.522 53.500 54.000 0.036 0.000 0.905 199 D CB 0.022 40.877 40.800 0.092 0.000 1.034 199 D HN 0.076 nan 8.370 nan 0.000 0.507 200 Y N 2.953 123.269 120.300 0.027 0.000 2.333 200 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 200 Y C 1.460 177.350 175.900 -0.016 0.000 1.144 200 Y CA 0.932 59.034 58.100 0.004 0.000 1.228 200 Y CB -0.692 37.773 38.460 0.009 0.000 0.985 200 Y HN 0.216 nan 8.280 nan 0.000 0.542 201 N N 0.945 119.375 118.700 -0.450 0.000 2.457 201 N HA -0.009 4.731 4.740 -0.000 0.000 0.180 201 N C 1.801 177.129 175.510 -0.303 0.000 1.050 201 N CA 0.925 53.828 53.050 -0.246 0.000 0.906 201 N CB -0.355 37.969 38.487 -0.273 0.000 0.968 201 N HN 0.549 nan 8.380 nan 0.000 0.445 202 A N -0.443 122.134 122.820 -0.406 0.000 2.067 202 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 202 A C 1.821 179.082 177.584 -0.539 0.000 1.158 202 A CA 1.630 53.165 52.037 -0.836 0.000 0.661 202 A CB -0.400 18.216 19.000 -0.640 0.000 0.801 202 A HN 0.389 nan 8.150 nan 0.000 0.452 203 S N -1.469 114.072 115.700 -0.266 0.000 2.602 203 S HA 0.537 5.007 4.470 -0.000 0.000 0.240 203 S C -0.030 174.510 174.600 -0.101 0.000 0.992 203 S CA -0.543 57.561 58.200 -0.160 0.000 0.971 203 S CB -0.360 62.794 63.200 -0.076 0.000 0.855 203 S HN 0.257 nan 8.310 nan 0.000 0.481 204 L N 3.120 124.280 121.223 -0.104 0.000 2.309 204 L HA 0.563 4.903 4.340 -0.000 0.000 0.282 204 L C -2.029 174.800 176.870 -0.068 0.000 1.036 204 L CA -2.267 52.550 54.840 -0.039 0.000 0.806 204 L CB 1.251 43.330 42.059 0.033 0.000 1.220 204 L HN 0.146 nan 8.230 nan 0.000 0.429 205 P HA 0.084 nan 4.420 nan 0.000 0.272 205 P C -1.017 176.265 177.300 -0.031 0.000 1.223 205 P CA -0.494 62.579 63.100 -0.046 0.000 0.784 205 P CB 1.045 32.727 31.700 -0.029 0.000 0.923 206 K N 0.852 121.231 120.400 -0.034 0.000 2.237 206 K HA 0.320 4.640 4.320 -0.000 0.000 0.270 206 K C -0.330 176.265 176.600 -0.008 0.000 1.015 206 K CA -0.302 55.975 56.287 -0.017 0.000 0.949 206 K CB 0.365 32.851 32.500 -0.023 0.000 0.976 206 K HN 0.409 nan 8.250 nan 0.000 0.472 207 S N 3.109 118.809 115.700 -0.000 0.000 2.594 207 S HA 0.526 4.996 4.470 -0.000 0.000 0.296 207 S C -1.340 173.261 174.600 0.002 0.000 1.124 207 S CA -0.927 57.275 58.200 0.002 0.000 1.011 207 S CB 0.694 63.898 63.200 0.006 0.000 1.016 207 S HN 0.581 nan 8.310 nan 0.000 0.485 208 R N 2.479 122.981 120.500 0.003 0.000 2.867 208 R HA 0.485 4.825 4.340 -0.000 0.000 0.268 208 R C -0.722 175.581 176.300 0.006 0.000 1.014 208 R CA -0.927 55.173 56.100 0.001 0.000 0.946 208 R CB 1.040 31.338 30.300 -0.003 0.000 1.208 208 R HN 0.646 nan 8.270 nan 0.000 0.477 209 K N 0.739 121.139 120.400 0.000 0.000 2.319 209 K HA 0.306 4.626 4.320 -0.000 0.000 0.265 209 K C 0.142 176.755 176.600 0.021 0.000 1.000 209 K CA -0.049 56.241 56.287 0.005 0.000 0.943 209 K CB 0.575 33.071 32.500 -0.008 0.000 0.950 209 K HN 0.660 nan 8.250 nan 0.000 0.485 210 A N 2.300 125.142 122.820 0.037 0.000 2.520 210 A HA -0.052 4.267 4.320 -0.000 0.000 0.235 210 A C 0.892 178.545 177.584 0.115 0.000 1.065 210 A CA -0.018 52.066 52.037 0.077 0.000 0.764 210 A CB -0.213 18.828 19.000 0.069 0.000 1.002 210 A HN 0.909 nan 8.150 nan 0.000 0.502 211 F N 1.133 121.078 119.950 -0.008 0.000 2.087 211 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 211 F C 1.931 177.727 175.800 -0.007 0.000 1.100 211 F CA 2.624 60.620 58.000 -0.008 0.000 1.226 211 F CB 0.037 39.032 39.000 -0.009 0.000 0.983 211 F HN 0.775 nan 8.300 nan 0.000 0.479 212 E N 0.132 120.548 120.200 0.360 0.000 2.268 212 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 212 E C 1.549 178.199 176.600 0.084 0.000 0.995 212 E CA 1.302 57.838 56.400 0.228 0.000 0.836 212 E CB -0.342 29.451 29.700 0.155 0.000 0.763 212 E HN 0.462 nan 8.360 nan 0.000 0.491 213 D N -1.034 119.394 120.400 0.048 0.000 2.277 213 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 213 D C 1.630 177.912 176.300 -0.029 0.000 0.962 213 D CA 0.956 54.961 54.000 0.009 0.000 0.865 213 D CB 0.421 41.226 40.800 0.009 0.000 0.939 213 D HN 0.269 nan 8.370 nan 0.000 0.510 214 V N -2.468 117.400 119.914 -0.075 0.000 3.612 214 V HA 0.357 4.477 4.120 -0.000 0.000 0.268 214 V C 0.649 176.639 176.094 -0.174 0.000 1.365 214 V CA -0.208 62.022 62.300 -0.116 0.000 1.044 214 V CB 0.388 32.136 31.823 -0.126 0.000 0.820 214 V HN -0.134 nan 8.190 nan 0.000 0.444 215 I N 1.301 121.717 120.570 -0.257 0.000 2.433 215 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 215 I C -0.482 175.577 176.117 -0.096 0.000 1.001 215 I CA -0.144 60.979 61.300 -0.295 0.000 1.119 215 I CB 2.190 39.733 38.000 -0.761 0.000 1.289 215 I HN -0.013 nan 8.210 nan 0.000 0.438 216 T N 6.706 121.234 114.554 -0.044 0.000 2.848 216 T HA 0.603 4.952 4.350 -0.000 0.000 0.285 216 T C -0.340 174.378 174.700 0.030 0.000 0.995 216 T CA -0.363 61.747 62.100 0.017 0.000 0.970 216 T CB 1.325 70.195 68.868 0.003 0.000 0.976 216 T HN 0.249 nan 8.240 nan 0.000 0.441 217 I N 4.183 124.790 120.570 0.061 0.000 2.362 217 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 217 I C -0.285 175.854 176.117 0.037 0.000 0.994 217 I CA -0.683 60.650 61.300 0.055 0.000 1.158 217 I CB 1.102 39.153 38.000 0.085 0.000 1.315 217 I HN 0.343 nan 8.210 nan 0.000 0.451 218 L N 0.000 121.238 121.223 0.025 0.000 2.949 218 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 218 L CA 0.000 54.851 54.840 0.018 0.000 0.813 218 L CB 0.000 42.066 42.059 0.011 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502