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 1r8e_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESYYSIGEVS KLANVSIKAL RYYDKIDLFK PAYVDPDTSY RYYTDSQLIH DATA SEQUENCE LDLIKSLKYI GTPLEEMKKA QDLEMEELFA FYTEQERQIR EKLDFLSALE DATA SEQUENCE QTISLVKKRM KRQMEYPALG EVFVLDEEEI RIIQTEAEGI GPENVLNASY DATA SEQUENCE SKLKKFIESA DGFTNNSYGA TFSFQPYTSI DEMTYRHIFT PVLTNKQISS DATA SEQUENCE ITPDMEITTI PKGRYACIAY NFSPEHYFLN LQKLIKYIAD RQLTVVSDVY DATA SEQUENCE ELIIPIHYSP KKQEEYRVEM KIRIA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.618 176.600 0.030 0.000 1.382 3 E CA 0.000 56.409 56.400 0.015 0.000 0.976 3 E CB 0.000 29.704 29.700 0.007 0.000 0.812 4 S N 0.502 116.180 115.700 -0.037 0.000 2.451 4 S HA 0.647 5.116 4.470 -0.001 0.000 0.301 4 S C -0.472 173.944 174.600 -0.306 0.000 1.116 4 S CA -0.717 57.368 58.200 -0.192 0.000 1.093 4 S CB 0.551 63.614 63.200 -0.228 0.000 1.017 4 S HN 0.297 nan 8.310 nan 0.000 0.482 5 Y N 0.004 120.066 120.300 -0.398 0.000 2.562 5 Y HA 0.830 5.380 4.550 -0.000 0.000 0.343 5 Y C -1.464 174.220 175.900 -0.359 0.000 1.025 5 Y CA -1.972 55.932 58.100 -0.327 0.000 1.082 5 Y CB 0.740 39.157 38.460 -0.072 0.000 1.264 5 Y HN 0.643 nan 8.280 nan 0.000 0.478 6 Y N 0.540 121.062 120.300 0.370 0.000 2.499 6 Y HA 0.574 5.123 4.550 -0.001 0.000 0.347 6 Y C 0.242 176.421 175.900 0.465 0.000 0.987 6 Y CA -1.248 57.029 58.100 0.296 0.000 1.044 6 Y CB 2.335 40.914 38.460 0.198 0.000 1.245 6 Y HN 0.827 nan 8.280 nan 0.000 0.461 7 S N 1.307 117.303 115.700 0.492 0.000 2.645 7 S HA 0.229 4.698 4.470 -0.001 0.000 0.266 7 S C 0.996 175.742 174.600 0.243 0.000 1.258 7 S CA -0.654 57.721 58.200 0.292 0.000 0.990 7 S CB 0.900 64.227 63.200 0.212 0.000 0.967 7 S HN 0.855 nan 8.310 nan 0.000 0.556 8 I N 1.231 121.889 120.570 0.147 0.000 2.264 8 I HA -0.076 4.094 4.170 -0.001 0.000 0.248 8 I C 2.262 178.379 176.117 -0.001 0.000 1.111 8 I CA 1.855 63.220 61.300 0.108 0.000 1.382 8 I CB -0.930 37.115 38.000 0.075 0.000 1.060 8 I HN 0.923 nan 8.210 nan 0.000 0.418 9 G N -0.163 108.639 108.800 0.004 0.000 2.422 9 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 9 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 9 G C 1.461 176.355 174.900 -0.010 0.000 1.146 9 G CA 0.786 45.880 45.100 -0.010 0.000 0.769 9 G HN 0.485 nan 8.290 nan 0.000 0.547 10 E N -0.061 120.157 120.200 0.030 0.000 2.072 10 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 10 E C 2.721 179.257 176.600 -0.107 0.000 0.985 10 E CA 0.792 57.193 56.400 0.000 0.000 0.801 10 E CB -0.100 29.669 29.700 0.114 0.000 0.750 10 E HN 0.298 nan 8.360 nan 0.000 0.452 11 V N 1.065 120.916 119.914 -0.105 0.000 2.343 11 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 11 V C 2.459 178.452 176.094 -0.168 0.000 1.051 11 V CA 1.908 64.085 62.300 -0.204 0.000 1.036 11 V CB -0.494 31.124 31.823 -0.341 0.000 0.654 11 V HN 0.269 nan 8.190 nan 0.000 0.451 12 S N 0.197 115.821 115.700 -0.126 0.000 2.359 12 S HA -0.268 4.202 4.470 -0.001 0.000 0.224 12 S C 2.266 176.814 174.600 -0.086 0.000 1.035 12 S CA 2.416 60.559 58.200 -0.096 0.000 1.018 12 S CB -0.320 62.837 63.200 -0.073 0.000 0.876 12 S HN 0.664 nan 8.310 nan 0.000 0.448 13 K N 1.004 121.355 120.400 -0.081 0.000 2.103 13 K HA 0.214 4.534 4.320 -0.001 0.000 0.204 13 K C 2.166 178.709 176.600 -0.094 0.000 1.052 13 K CA 1.373 57.617 56.287 -0.073 0.000 0.945 13 K CB -1.149 31.317 32.500 -0.057 0.000 0.722 13 K HN 0.569 nan 8.250 nan 0.000 0.443 14 L N -0.392 120.749 121.223 -0.136 0.000 2.027 14 L HA 0.003 4.342 4.340 -0.001 0.000 0.206 14 L C 2.794 179.585 176.870 -0.131 0.000 1.074 14 L CA 1.263 56.007 54.840 -0.160 0.000 0.745 14 L CB -0.096 41.802 42.059 -0.268 0.000 0.898 14 L HN 0.422 nan 8.230 nan 0.000 0.433 15 A N -1.204 121.538 122.820 -0.130 0.000 2.308 15 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 15 A C 0.781 178.316 177.584 -0.082 0.000 1.216 15 A CA 0.071 52.042 52.037 -0.110 0.000 0.864 15 A CB -0.323 18.599 19.000 -0.131 0.000 0.902 15 A HN 0.534 nan 8.150 nan 0.000 0.499 16 N N -0.920 117.735 118.700 -0.074 0.000 2.714 16 N HA -0.148 4.592 4.740 -0.001 0.000 0.253 16 N C -1.004 174.481 175.510 -0.041 0.000 1.024 16 N CA 0.946 53.964 53.050 -0.054 0.000 0.726 16 N CB -1.464 36.996 38.487 -0.045 0.000 0.908 16 N HN 0.200 nan 8.380 nan 0.000 0.542 17 V N 0.754 120.638 119.914 -0.050 0.000 2.656 17 V HA 0.543 4.662 4.120 -0.001 0.000 0.307 17 V C 0.578 176.638 176.094 -0.056 0.000 1.051 17 V CA -0.400 61.879 62.300 -0.035 0.000 0.893 17 V CB 1.794 33.604 31.823 -0.021 0.000 0.999 17 V HN 0.497 nan 8.190 nan 0.000 0.426 18 S N 4.466 120.130 115.700 -0.061 0.000 2.573 18 S HA 0.285 4.755 4.470 -0.001 0.000 0.277 18 S C 1.145 175.692 174.600 -0.087 0.000 1.346 18 S CA -0.211 57.947 58.200 -0.071 0.000 1.034 18 S CB 0.398 63.554 63.200 -0.073 0.000 0.879 18 S HN 0.526 nan 8.310 nan 0.000 0.528 19 I N 1.495 122.022 120.570 -0.072 0.000 2.179 19 I HA -0.168 4.002 4.170 -0.001 0.000 0.242 19 I C 2.303 178.379 176.117 -0.069 0.000 1.088 19 I CA 1.170 62.432 61.300 -0.064 0.000 1.357 19 I CB -0.373 37.593 38.000 -0.056 0.000 1.051 19 I HN 0.656 nan 8.210 nan 0.000 0.409 20 K N 1.092 121.447 120.400 -0.076 0.000 2.103 20 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 20 K C 2.171 178.702 176.600 -0.115 0.000 1.048 20 K CA 1.598 57.840 56.287 -0.074 0.000 0.930 20 K CB -0.577 31.876 32.500 -0.078 0.000 0.716 20 K HN 0.352 nan 8.250 nan 0.000 0.444 21 A N 1.499 124.196 122.820 -0.206 0.000 1.930 21 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 21 A C 2.352 179.573 177.584 -0.604 0.000 1.175 21 A CA 0.993 52.750 52.037 -0.467 0.000 0.627 21 A CB -0.541 18.186 19.000 -0.456 0.000 0.815 21 A HN 0.155 nan 8.150 nan 0.000 0.443 22 L N -0.917 120.160 121.223 -0.243 0.000 2.017 22 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 22 L C 2.879 179.797 176.870 0.079 0.000 1.073 22 L CA 1.449 56.287 54.840 -0.003 0.000 0.745 22 L CB -0.515 41.577 42.059 0.054 0.000 0.894 22 L HN 0.354 nan 8.230 nan 0.000 0.432 23 R N -1.104 119.419 120.500 0.038 0.000 2.105 23 R HA -0.228 4.111 4.340 -0.001 0.000 0.239 23 R C 2.286 178.637 176.300 0.085 0.000 1.135 23 R CA 1.749 57.887 56.100 0.063 0.000 0.967 23 R CB -0.637 29.683 30.300 0.034 0.000 0.861 23 R HN 0.287 nan 8.270 nan 0.000 0.442 24 Y N 0.569 120.824 120.300 -0.074 0.000 2.163 24 Y HA -0.248 4.301 4.550 -0.001 0.000 0.288 24 Y C 1.952 177.931 175.900 0.131 0.000 1.136 24 Y CA 1.356 59.443 58.100 -0.023 0.000 1.147 24 Y CB -0.347 38.055 38.460 -0.096 0.000 0.987 24 Y HN -0.023 nan 8.280 nan 0.000 0.509 25 Y N 0.086 120.464 120.300 0.131 0.000 2.333 25 Y HA -0.182 4.368 4.550 -0.001 0.000 0.290 25 Y C 2.348 178.280 175.900 0.053 0.000 1.144 25 Y CA 1.114 59.268 58.100 0.089 0.000 1.228 25 Y CB -1.170 37.430 38.460 0.233 0.000 0.985 25 Y HN 0.283 nan 8.280 nan 0.000 0.542 26 D N 0.341 120.861 120.400 0.199 0.000 2.091 26 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 26 D C 2.187 178.488 176.300 0.001 0.000 0.980 26 D CA 1.476 55.531 54.000 0.092 0.000 0.831 26 D CB -0.121 40.723 40.800 0.073 0.000 0.987 26 D HN 0.243 nan 8.370 nan 0.000 0.460 27 K N -0.144 120.229 120.400 -0.045 0.000 2.103 27 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 27 K C 1.863 178.378 176.600 -0.140 0.000 1.048 27 K CA 0.988 57.218 56.287 -0.095 0.000 0.930 27 K CB -0.071 32.363 32.500 -0.111 0.000 0.716 27 K HN 0.148 nan 8.250 nan 0.000 0.444 28 I N 1.810 122.250 120.570 -0.216 0.000 3.001 28 I HA -0.138 4.032 4.170 -0.001 0.000 0.268 28 I C -0.196 175.876 176.117 -0.076 0.000 1.267 28 I CA 0.977 62.162 61.300 -0.193 0.000 1.472 28 I CB -0.956 36.887 38.000 -0.263 0.000 1.089 28 I HN 0.330 nan 8.210 nan 0.000 0.468 29 D N 0.025 120.403 120.400 -0.037 0.000 2.835 29 D HA -0.204 4.435 4.640 -0.001 0.000 0.230 29 D C 1.215 177.517 176.300 0.003 0.000 1.130 29 D CA 0.549 54.539 54.000 -0.016 0.000 0.738 29 D CB -1.242 39.539 40.800 -0.031 0.000 1.090 29 D HN 0.287 nan 8.370 nan 0.000 0.433 30 L N -1.057 120.194 121.223 0.045 0.000 2.316 30 L HA 0.328 4.668 4.340 -0.001 0.000 0.207 30 L C 0.177 177.148 176.870 0.169 0.000 1.070 30 L CA 1.115 55.982 54.840 0.045 0.000 0.820 30 L CB 0.403 42.450 42.059 -0.021 0.000 0.992 30 L HN 0.090 nan 8.230 nan 0.000 0.466 31 F N 1.483 121.471 119.950 0.063 0.000 2.941 31 F HA 0.442 4.969 4.527 -0.000 0.000 0.359 31 F C -0.979 174.937 175.800 0.194 0.000 1.231 31 F CA -0.935 57.146 58.000 0.135 0.000 1.089 31 F CB 0.717 39.835 39.000 0.196 0.000 1.407 31 F HN -0.191 nan 8.300 nan 0.000 0.538 32 K N 6.991 127.252 120.400 -0.231 0.000 2.164 32 K HA 0.503 4.823 4.320 -0.001 0.000 0.258 32 K C -2.603 173.764 176.600 -0.389 0.000 0.951 32 K CA -1.965 54.191 56.287 -0.218 0.000 0.844 32 K CB 1.581 34.007 32.500 -0.123 0.000 1.099 32 K HN 0.288 nan 8.250 nan 0.000 0.435 33 P HA -0.073 nan 4.420 nan 0.000 0.267 33 P C 0.003 177.087 177.300 -0.360 0.000 1.200 33 P CA 0.142 62.763 63.100 -0.798 0.000 0.772 33 P CB 1.015 32.063 31.700 -1.086 0.000 0.855 34 A N 2.787 125.476 122.820 -0.218 0.000 1.933 34 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 34 A C 0.737 178.358 177.584 0.062 0.000 1.175 34 A CA 1.493 53.514 52.037 -0.026 0.000 0.628 34 A CB -0.858 18.178 19.000 0.059 0.000 0.814 34 A HN 0.676 nan 8.150 nan 0.000 0.444 35 Y N -1.603 118.635 120.300 -0.104 0.000 2.470 35 Y HA 0.519 5.068 4.550 -0.001 0.000 0.341 35 Y C -1.355 174.552 175.900 0.013 0.000 1.021 35 Y CA -1.463 56.612 58.100 -0.041 0.000 1.025 35 Y CB 1.846 40.288 38.460 -0.029 0.000 1.266 35 Y HN -0.114 nan 8.280 nan 0.000 0.448 36 V N 5.867 125.370 119.914 -0.683 0.000 2.407 36 V HA 0.200 4.320 4.120 -0.001 0.000 0.291 36 V C -0.564 175.001 176.094 -0.881 0.000 1.018 36 V CA -1.038 60.919 62.300 -0.572 0.000 0.842 36 V CB 1.457 33.103 31.823 -0.294 0.000 0.996 36 V HN 0.785 nan 8.190 nan 0.000 0.426 37 D N 8.317 128.392 120.400 -0.541 0.000 2.412 37 D HA 0.053 4.692 4.640 -0.001 0.000 0.257 37 D C -1.058 175.143 176.300 -0.166 0.000 1.217 37 D CA -1.309 52.516 54.000 -0.292 0.000 0.897 37 D CB 1.867 42.708 40.800 0.069 0.000 1.132 37 D HN 0.294 nan 8.370 nan 0.000 0.493 38 P HA -0.113 nan 4.420 nan 0.000 0.225 38 P C 0.298 177.579 177.300 -0.032 0.000 1.148 38 P CA 0.835 63.895 63.100 -0.066 0.000 0.779 38 P CB 0.617 32.299 31.700 -0.030 0.000 0.780 39 D N -0.593 119.792 120.400 -0.025 0.000 2.338 39 D HA -0.037 4.603 4.640 -0.001 0.000 0.224 39 D C 1.908 178.199 176.300 -0.015 0.000 0.967 39 D CA 1.746 55.735 54.000 -0.019 0.000 0.896 39 D CB -0.545 40.241 40.800 -0.024 0.000 1.028 39 D HN 0.299 nan 8.370 nan 0.000 0.493 40 T N -2.787 111.754 114.554 -0.021 0.000 3.022 40 T HA 0.161 4.511 4.350 -0.001 0.000 0.250 40 T C 1.009 175.805 174.700 0.160 0.000 1.060 40 T CA 0.420 62.525 62.100 0.010 0.000 1.013 40 T CB 0.422 69.146 68.868 -0.240 0.000 0.982 40 T HN -0.102 nan 8.240 nan 0.000 0.508 41 S N -0.191 115.563 115.700 0.089 0.000 3.127 41 S HA -0.161 4.309 4.470 -0.001 0.000 0.281 41 S C -0.168 174.502 174.600 0.118 0.000 1.293 41 S CA 0.325 58.564 58.200 0.065 0.000 1.156 41 S CB -1.967 61.262 63.200 0.049 0.000 1.389 41 S HN 0.720 nan 8.310 nan 0.000 0.672 42 Y N 2.267 122.525 120.300 -0.071 0.000 2.610 42 Y HA 0.267 4.816 4.550 -0.001 0.000 0.332 42 Y C 1.303 177.009 175.900 -0.324 0.000 1.201 42 Y CA -0.085 57.911 58.100 -0.172 0.000 1.465 42 Y CB 0.333 38.717 38.460 -0.127 0.000 1.283 42 Y HN 0.202 nan 8.280 nan 0.000 0.563 43 R N 3.397 123.710 120.500 -0.312 0.000 2.297 43 R HA 0.400 4.740 4.340 -0.001 0.000 0.308 43 R C -1.530 174.453 176.300 -0.528 0.000 1.029 43 R CA -0.492 55.402 56.100 -0.344 0.000 0.929 43 R CB 0.726 30.905 30.300 -0.202 0.000 1.046 43 R HN 0.549 nan 8.270 nan 0.000 0.461 44 Y N 1.706 121.927 120.300 -0.132 0.000 2.442 44 Y HA 0.350 4.899 4.550 -0.001 0.000 0.344 44 Y C -0.699 175.126 175.900 -0.125 0.000 0.976 44 Y CA -0.835 57.316 58.100 0.086 0.000 1.040 44 Y CB 1.572 40.174 38.460 0.237 0.000 1.228 44 Y HN 0.446 nan 8.280 nan 0.000 0.451 45 Y N 0.273 120.800 120.300 0.377 0.000 2.509 45 Y HA 0.586 5.136 4.550 -0.000 0.000 0.341 45 Y C 0.434 176.525 175.900 0.317 0.000 1.038 45 Y CA -1.227 57.055 58.100 0.303 0.000 1.089 45 Y CB 2.076 40.729 38.460 0.322 0.000 1.241 45 Y HN 0.567 nan 8.280 nan 0.000 0.468 46 T N -3.118 111.671 114.554 0.392 0.000 2.927 46 T HA 0.185 4.535 4.350 -0.001 0.000 0.281 46 T C 0.464 175.374 174.700 0.350 0.000 0.998 46 T CA -0.582 61.674 62.100 0.260 0.000 1.019 46 T CB 1.618 70.589 68.868 0.172 0.000 1.061 46 T HN 0.738 nan 8.240 nan 0.000 0.518 47 D N 0.825 121.390 120.400 0.274 0.000 2.097 47 D HA -0.180 4.459 4.640 -0.001 0.000 0.195 47 D C 2.306 178.740 176.300 0.224 0.000 0.989 47 D CA 2.014 56.243 54.000 0.382 0.000 0.827 47 D CB -0.210 40.755 40.800 0.275 0.000 0.966 47 D HN 0.654 nan 8.370 nan 0.000 0.456 48 S N -0.531 115.256 115.700 0.145 0.000 2.419 48 S HA -0.294 4.176 4.470 -0.001 0.000 0.235 48 S C 1.988 176.609 174.600 0.034 0.000 1.019 48 S CA 1.304 59.549 58.200 0.075 0.000 0.982 48 S CB -0.544 62.694 63.200 0.063 0.000 0.789 48 S HN 0.447 nan 8.310 nan 0.000 0.490 49 Q N 0.748 120.633 119.800 0.142 0.000 2.172 49 Q HA 0.075 4.414 4.340 -0.001 0.000 0.200 49 Q C 2.048 178.191 176.000 0.238 0.000 0.964 49 Q CA 1.005 56.938 55.803 0.216 0.000 0.855 49 Q CB -0.337 28.625 28.738 0.373 0.000 0.918 49 Q HN 0.662 nan 8.270 nan 0.000 0.444 50 L N 0.371 121.717 121.223 0.206 0.000 2.189 50 L HA -0.218 4.121 4.340 -0.001 0.000 0.214 50 L C 2.307 179.159 176.870 -0.030 0.000 1.097 50 L CA 0.576 55.480 54.840 0.108 0.000 0.764 50 L CB -0.442 41.652 42.059 0.058 0.000 0.900 50 L HN 0.337 nan 8.230 nan 0.000 0.436 51 I N -0.572 119.939 120.570 -0.099 0.000 2.335 51 I HA -0.313 3.856 4.170 -0.001 0.000 0.251 51 I C 2.541 178.594 176.117 -0.106 0.000 1.129 51 I CA 1.417 62.638 61.300 -0.132 0.000 1.402 51 I CB -0.272 37.626 38.000 -0.171 0.000 1.069 51 I HN 0.270 nan 8.210 nan 0.000 0.424 52 H N -0.164 118.942 119.070 0.060 0.000 2.491 52 H HA -0.015 4.540 4.556 -0.001 0.000 0.290 52 H C 2.161 177.385 175.328 -0.173 0.000 1.050 52 H CA 1.070 57.130 56.048 0.020 0.000 1.309 52 H CB -0.357 29.535 29.762 0.217 0.000 1.392 52 H HN 0.362 nan 8.280 nan 0.000 0.554 53 L N 0.318 121.412 121.223 -0.215 0.000 2.478 53 L HA -0.095 4.245 4.340 -0.001 0.000 0.223 53 L C 1.725 178.506 176.870 -0.150 0.000 1.140 53 L CA 0.352 55.001 54.840 -0.319 0.000 0.842 53 L CB -0.023 41.804 42.059 -0.387 0.000 0.953 53 L HN 0.060 nan 8.230 nan 0.000 0.452 54 D N 0.279 120.628 120.400 -0.085 0.000 2.097 54 D HA -0.183 4.457 4.640 -0.001 0.000 0.197 54 D C 2.240 178.527 176.300 -0.023 0.000 0.984 54 D CA 1.036 55.008 54.000 -0.047 0.000 0.826 54 D CB -0.013 40.772 40.800 -0.025 0.000 0.973 54 D HN 0.192 nan 8.370 nan 0.000 0.460 55 L N 0.541 121.758 121.223 -0.011 0.000 1.994 55 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 55 L C 2.437 179.287 176.870 -0.034 0.000 1.071 55 L CA 1.000 55.837 54.840 -0.005 0.000 0.745 55 L CB -0.273 41.776 42.059 -0.016 0.000 0.892 55 L HN 0.034 nan 8.230 nan 0.000 0.431 56 I N -0.023 120.495 120.570 -0.086 0.000 2.151 56 I HA -0.395 3.775 4.170 -0.001 0.000 0.243 56 I C 2.519 178.591 176.117 -0.074 0.000 1.080 56 I CA 1.643 62.859 61.300 -0.139 0.000 1.339 56 I CB -0.245 37.595 38.000 -0.267 0.000 1.039 56 I HN 0.240 nan 8.210 nan 0.000 0.409 57 K N 0.107 120.479 120.400 -0.048 0.000 2.057 57 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 57 K C 2.302 178.938 176.600 0.060 0.000 1.050 57 K CA 1.501 57.793 56.287 0.007 0.000 0.935 57 K CB -0.142 32.347 32.500 -0.018 0.000 0.715 57 K HN 0.142 nan 8.250 nan 0.000 0.439 58 S N 1.252 116.984 115.700 0.053 0.000 2.368 58 S HA -0.051 4.419 4.470 -0.001 0.000 0.225 58 S C 1.840 176.552 174.600 0.188 0.000 1.030 58 S CA 1.002 59.270 58.200 0.114 0.000 0.999 58 S CB -0.175 63.086 63.200 0.102 0.000 0.844 58 S HN 0.186 nan 8.310 nan 0.000 0.459 59 L N 1.238 122.542 121.223 0.134 0.000 2.141 59 L HA -0.064 4.275 4.340 -0.001 0.000 0.209 59 L C 2.507 179.451 176.870 0.123 0.000 1.094 59 L CA 1.090 56.017 54.840 0.145 0.000 0.763 59 L CB -0.408 41.690 42.059 0.065 0.000 0.908 59 L HN 0.290 nan 8.230 nan 0.000 0.437 60 K N -0.223 120.237 120.400 0.101 0.000 2.103 60 K HA -0.236 4.083 4.320 -0.001 0.000 0.204 60 K C 2.305 178.979 176.600 0.124 0.000 1.052 60 K CA 1.206 57.550 56.287 0.095 0.000 0.945 60 K CB -0.188 32.369 32.500 0.095 0.000 0.722 60 K HN 0.122 nan 8.250 nan 0.000 0.443 61 Y N 2.195 122.517 120.300 0.037 0.000 2.207 61 Y HA -0.174 4.375 4.550 -0.001 0.000 0.287 61 Y C 1.700 177.622 175.900 0.036 0.000 1.156 61 Y CA 1.843 59.962 58.100 0.031 0.000 1.182 61 Y CB -0.085 38.390 38.460 0.025 0.000 0.979 61 Y HN 0.196 nan 8.280 nan 0.000 0.521 62 I N -2.833 117.776 120.570 0.066 0.000 3.684 62 I HA 0.345 4.515 4.170 -0.001 0.000 0.304 62 I C 1.498 177.598 176.117 -0.029 0.000 1.278 62 I CA 0.842 62.132 61.300 -0.017 0.000 1.272 62 I CB -0.511 37.559 38.000 0.116 0.000 1.029 62 I HN 0.288 nan 8.210 nan 0.000 0.458 63 G N 1.337 110.129 108.800 -0.014 0.000 2.157 63 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.248 63 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.248 63 G C 0.236 175.151 174.900 0.025 0.000 0.979 63 G CA 0.258 45.352 45.100 -0.010 0.000 0.650 63 G HN 0.460 nan 8.290 nan 0.000 0.529 64 T N 3.807 118.401 114.554 0.066 0.000 2.902 64 T HA 0.435 4.785 4.350 -0.001 0.000 0.301 64 T C -1.528 173.209 174.700 0.062 0.000 1.012 64 T CA 0.112 62.267 62.100 0.091 0.000 1.151 64 T CB 1.511 70.479 68.868 0.167 0.000 0.946 64 T HN 0.328 nan 8.240 nan 0.000 0.542 65 P HA 0.159 nan 4.420 nan 0.000 0.271 65 P C 1.100 178.426 177.300 0.043 0.000 1.216 65 P CA -0.380 62.749 63.100 0.048 0.000 0.771 65 P CB 0.818 32.543 31.700 0.041 0.000 0.864 66 L N 1.380 122.636 121.223 0.055 0.000 2.034 66 L HA -0.253 4.086 4.340 -0.001 0.000 0.217 66 L C 2.472 179.346 176.870 0.007 0.000 1.077 66 L CA 1.768 56.626 54.840 0.030 0.000 0.769 66 L CB -0.900 41.226 42.059 0.111 0.000 0.890 66 L HN 0.429 nan 8.230 nan 0.000 0.435 67 E N -0.067 120.150 120.200 0.028 0.000 2.160 67 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 67 E C 2.017 178.617 176.600 0.000 0.000 0.991 67 E CA 1.234 57.641 56.400 0.011 0.000 0.810 67 E CB -0.081 29.631 29.700 0.021 0.000 0.742 67 E HN 0.542 nan 8.360 nan 0.000 0.466 68 E N -0.293 119.915 120.200 0.013 0.000 2.358 68 E HA -0.050 4.299 4.350 -0.001 0.000 0.195 68 E C 1.963 178.550 176.600 -0.021 0.000 1.010 68 E CA 0.139 56.551 56.400 0.019 0.000 0.856 68 E CB 0.092 29.831 29.700 0.066 0.000 0.795 68 E HN 0.194 nan 8.360 nan 0.000 0.504 69 M N 0.192 119.768 119.600 -0.041 0.000 2.175 69 M HA -0.125 4.354 4.480 -0.001 0.000 0.264 69 M C 1.963 178.197 176.300 -0.111 0.000 1.063 69 M CA 1.347 56.588 55.300 -0.098 0.000 1.119 69 M CB 0.027 32.565 32.600 -0.103 0.000 1.377 69 M HN -0.031 nan 8.290 nan 0.000 0.415 70 K N 0.785 121.139 120.400 -0.077 0.000 2.152 70 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 70 K C 1.824 178.379 176.600 -0.075 0.000 1.048 70 K CA 1.590 57.835 56.287 -0.070 0.000 0.933 70 K CB -0.189 32.283 32.500 -0.047 0.000 0.721 70 K HN 0.305 nan 8.250 nan 0.000 0.447 71 K N 0.339 120.696 120.400 -0.071 0.000 2.305 71 K HA 0.129 4.448 4.320 -0.001 0.000 0.199 71 K C 1.823 178.351 176.600 -0.120 0.000 1.047 71 K CA 1.033 57.279 56.287 -0.069 0.000 0.976 71 K CB 0.046 32.525 32.500 -0.035 0.000 0.765 71 K HN 0.016 nan 8.250 nan 0.000 0.474 72 A N 1.983 124.687 122.820 -0.192 0.000 1.929 72 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 72 A C 1.986 179.420 177.584 -0.249 0.000 1.176 72 A CA 1.193 53.022 52.037 -0.347 0.000 0.628 72 A CB -0.584 18.081 19.000 -0.560 0.000 0.816 72 A HN 0.608 nan 8.150 nan 0.000 0.444 73 Q N -1.120 118.577 119.800 -0.171 0.000 2.466 73 Q HA -0.002 4.337 4.340 -0.001 0.000 0.210 73 Q C -0.206 175.740 176.000 -0.090 0.000 0.961 73 Q CA 0.917 56.648 55.803 -0.120 0.000 0.953 73 Q CB -0.028 28.648 28.738 -0.104 0.000 1.011 73 Q HN 0.410 nan 8.270 nan 0.000 0.516 74 D N 0.733 121.078 120.400 -0.091 0.000 2.441 74 D HA 0.131 4.771 4.640 -0.001 0.000 0.210 74 D C 0.122 176.392 176.300 -0.051 0.000 1.102 74 D CA -0.024 53.940 54.000 -0.060 0.000 0.840 74 D CB 0.500 41.270 40.800 -0.051 0.000 0.990 74 D HN 0.266 nan 8.370 nan 0.000 0.505 75 L N -0.967 120.213 121.223 -0.072 0.000 2.399 75 L HA 0.683 5.023 4.340 -0.001 0.000 0.265 75 L C 0.574 177.425 176.870 -0.031 0.000 1.089 75 L CA -1.296 53.514 54.840 -0.050 0.000 0.802 75 L CB -0.573 41.447 42.059 -0.066 0.000 1.180 75 L HN -0.154 nan 8.230 nan 0.000 0.454 76 E N 1.783 121.980 120.200 -0.005 0.000 2.371 76 E HA 0.237 4.587 4.350 -0.001 0.000 0.257 76 E C 0.891 177.509 176.600 0.031 0.000 1.134 76 E CA 0.199 56.606 56.400 0.012 0.000 0.919 76 E CB 0.210 29.920 29.700 0.018 0.000 1.025 76 E HN 0.916 nan 8.360 nan 0.000 0.438 77 M N -0.359 119.268 119.600 0.045 0.000 2.195 77 M HA -0.173 4.307 4.480 -0.001 0.000 0.260 77 M C 2.037 178.408 176.300 0.119 0.000 1.066 77 M CA 2.570 57.919 55.300 0.081 0.000 1.089 77 M CB 0.035 32.678 32.600 0.072 0.000 1.377 77 M HN 0.809 nan 8.290 nan 0.000 0.411 78 E N 0.556 120.804 120.200 0.080 0.000 2.046 78 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 78 E C 1.574 178.266 176.600 0.153 0.000 0.982 78 E CA 1.940 58.393 56.400 0.089 0.000 0.800 78 E CB -0.168 29.553 29.700 0.034 0.000 0.756 78 E HN 0.640 nan 8.360 nan 0.000 0.449 79 E N -0.229 120.033 120.200 0.102 0.000 2.150 79 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 79 E C 1.964 178.630 176.600 0.112 0.000 0.985 79 E CA 0.788 57.247 56.400 0.098 0.000 0.814 79 E CB -0.127 29.602 29.700 0.048 0.000 0.752 79 E HN 0.204 nan 8.360 nan 0.000 0.466 80 L N 0.396 121.668 121.223 0.081 0.000 2.093 80 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 80 L C 1.982 178.927 176.870 0.125 0.000 1.085 80 L CA 1.352 56.189 54.840 -0.005 0.000 0.755 80 L CB -0.467 41.572 42.059 -0.033 0.000 0.904 80 L HN 0.038 nan 8.230 nan 0.000 0.435 81 F N 0.450 120.478 119.950 0.130 0.000 2.069 81 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 81 F C 2.332 178.243 175.800 0.186 0.000 1.113 81 F CA 1.899 60.030 58.000 0.218 0.000 1.214 81 F CB -0.587 38.497 39.000 0.140 0.000 0.978 81 F HN 0.144 nan 8.300 nan 0.000 0.474 82 A N -0.170 122.824 122.820 0.291 0.000 1.933 82 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 82 A C 2.146 179.760 177.584 0.049 0.000 1.175 82 A CA 1.507 53.635 52.037 0.152 0.000 0.628 82 A CB -1.658 17.440 19.000 0.165 0.000 0.814 82 A HN 0.577 nan 8.150 nan 0.000 0.444 83 F N -0.453 119.437 119.950 -0.100 0.000 2.120 83 F HA -0.252 4.275 4.527 -0.001 0.000 0.300 83 F C 2.043 177.731 175.800 -0.186 0.000 1.095 83 F CA 1.950 59.838 58.000 -0.187 0.000 1.249 83 F CB -0.362 38.444 39.000 -0.324 0.000 0.995 83 F HN 0.306 nan 8.300 nan 0.000 0.480 84 Y N 0.529 120.843 120.300 0.022 0.000 2.242 84 Y HA -0.149 4.401 4.550 -0.001 0.000 0.291 84 Y C 2.712 178.471 175.900 -0.235 0.000 1.137 84 Y CA 1.607 59.635 58.100 -0.120 0.000 1.181 84 Y CB -1.466 36.940 38.460 -0.090 0.000 0.989 84 Y HN 0.016 nan 8.280 nan 0.000 0.527 85 T N -0.349 114.141 114.554 -0.107 0.000 2.720 85 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 85 T C 1.770 176.398 174.700 -0.119 0.000 1.037 85 T CA 1.747 63.767 62.100 -0.133 0.000 1.144 85 T CB -0.185 68.618 68.868 -0.108 0.000 0.864 85 T HN 0.225 nan 8.240 nan 0.000 0.444 86 E N 1.020 121.119 120.200 -0.168 0.000 2.150 86 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 86 E C 2.276 178.740 176.600 -0.227 0.000 0.985 86 E CA 1.092 57.374 56.400 -0.197 0.000 0.814 86 E CB -0.237 29.309 29.700 -0.256 0.000 0.752 86 E HN 0.335 nan 8.360 nan 0.000 0.466 87 Q N 0.383 120.014 119.800 -0.282 0.000 2.119 87 Q HA -0.113 4.227 4.340 -0.001 0.000 0.201 87 Q C 2.021 177.957 176.000 -0.106 0.000 0.972 87 Q CA 1.389 57.064 55.803 -0.213 0.000 0.847 87 Q CB -0.170 28.471 28.738 -0.163 0.000 0.903 87 Q HN 0.536 nan 8.270 nan 0.000 0.433 88 E N 0.522 120.671 120.200 -0.084 0.000 2.072 88 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 88 E C 2.132 178.698 176.600 -0.057 0.000 0.985 88 E CA 0.409 56.773 56.400 -0.059 0.000 0.801 88 E CB -0.055 29.610 29.700 -0.059 0.000 0.750 88 E HN 0.178 nan 8.360 nan 0.000 0.452 89 R N 1.010 121.470 120.500 -0.067 0.000 2.083 89 R HA -0.195 4.145 4.340 -0.001 0.000 0.237 89 R C 2.210 178.477 176.300 -0.054 0.000 1.137 89 R CA 1.661 57.728 56.100 -0.055 0.000 0.951 89 R CB -0.041 30.224 30.300 -0.060 0.000 0.851 89 R HN 0.257 nan 8.270 nan 0.000 0.434 90 Q N -0.132 119.624 119.800 -0.075 0.000 2.119 90 Q HA -0.127 4.213 4.340 -0.001 0.000 0.201 90 Q C 2.185 178.152 176.000 -0.055 0.000 0.972 90 Q CA 1.437 57.197 55.803 -0.072 0.000 0.847 90 Q CB -0.025 28.655 28.738 -0.096 0.000 0.903 90 Q HN 0.414 nan 8.270 nan 0.000 0.433 91 I N 0.237 120.777 120.570 -0.050 0.000 2.252 91 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 91 I C 2.322 178.429 176.117 -0.017 0.000 1.102 91 I CA 1.071 62.351 61.300 -0.034 0.000 1.385 91 I CB -0.195 37.786 38.000 -0.031 0.000 1.064 91 I HN 0.121 nan 8.210 nan 0.000 0.414 92 R N 0.372 120.862 120.500 -0.018 0.000 2.120 92 R HA -0.210 4.129 4.340 -0.001 0.000 0.234 92 R C 2.159 178.464 176.300 0.008 0.000 1.123 92 R CA 1.353 57.450 56.100 -0.005 0.000 0.975 92 R CB -0.290 30.005 30.300 -0.009 0.000 0.866 92 R HN 0.458 nan 8.270 nan 0.000 0.446 93 E N 0.790 120.990 120.200 -0.001 0.000 2.106 93 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 93 E C 1.745 178.369 176.600 0.041 0.000 0.984 93 E CA 0.900 57.307 56.400 0.012 0.000 0.806 93 E CB 0.266 29.955 29.700 -0.018 0.000 0.750 93 E HN 0.109 nan 8.360 nan 0.000 0.458 94 K N 0.409 120.819 120.400 0.016 0.000 2.057 94 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 94 K C 2.312 178.979 176.600 0.112 0.000 1.050 94 K CA 0.672 56.984 56.287 0.042 0.000 0.935 94 K CB -0.216 32.282 32.500 -0.004 0.000 0.715 94 K HN 0.226 nan 8.250 nan 0.000 0.439 95 L N 1.574 122.834 121.223 0.062 0.000 1.971 95 L HA -0.278 4.061 4.340 -0.001 0.000 0.215 95 L C 2.104 179.011 176.870 0.062 0.000 1.072 95 L CA 1.927 56.798 54.840 0.052 0.000 0.758 95 L CB -0.788 41.285 42.059 0.023 0.000 0.889 95 L HN 0.276 nan 8.230 nan 0.000 0.433 96 D N -0.921 119.516 120.400 0.062 0.000 2.263 96 D HA -0.264 4.375 4.640 -0.001 0.000 0.208 96 D C 1.916 178.255 176.300 0.065 0.000 0.971 96 D CA 0.919 54.947 54.000 0.046 0.000 0.867 96 D CB -0.679 40.144 40.800 0.037 0.000 0.929 96 D HN 0.344 nan 8.370 nan 0.000 0.492 97 F N 1.169 121.109 119.950 -0.015 0.000 2.113 97 F HA -0.073 4.454 4.527 -0.001 0.000 0.297 97 F C 1.926 177.718 175.800 -0.012 0.000 1.103 97 F CA 0.985 58.978 58.000 -0.011 0.000 1.248 97 F CB -0.000 38.993 39.000 -0.011 0.000 0.999 97 F HN -0.141 nan 8.300 nan 0.000 0.475 98 L N -0.229 121.043 121.223 0.082 0.000 2.093 98 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 98 L C 2.503 179.309 176.870 -0.106 0.000 1.085 98 L CA 1.520 56.345 54.840 -0.025 0.000 0.755 98 L CB -1.805 40.299 42.059 0.074 0.000 0.904 98 L HN 0.193 nan 8.230 nan 0.000 0.435 99 S N 0.227 115.885 115.700 -0.069 0.000 2.356 99 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 99 S C 2.180 176.708 174.600 -0.119 0.000 1.032 99 S CA 1.211 59.367 58.200 -0.074 0.000 1.005 99 S CB -0.202 62.973 63.200 -0.042 0.000 0.867 99 S HN 0.500 nan 8.310 nan 0.000 0.449 100 A N 1.455 124.185 122.820 -0.150 0.000 1.883 100 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 100 A C 2.142 179.584 177.584 -0.236 0.000 1.186 100 A CA 1.530 53.462 52.037 -0.174 0.000 0.624 100 A CB -0.798 18.097 19.000 -0.175 0.000 0.822 100 A HN 0.413 nan 8.150 nan 0.000 0.444 101 L N 0.256 121.270 121.223 -0.347 0.000 2.046 101 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 101 L C 2.282 179.005 176.870 -0.245 0.000 1.077 101 L CA 2.728 57.362 54.840 -0.344 0.000 0.747 101 L CB -0.695 41.101 42.059 -0.438 0.000 0.896 101 L HN 0.632 nan 8.230 nan 0.000 0.432 102 E N -1.214 118.875 120.200 -0.186 0.000 2.118 102 E HA -0.312 4.038 4.350 -0.001 0.000 0.195 102 E C 2.131 178.643 176.600 -0.146 0.000 0.992 102 E CA 1.310 57.626 56.400 -0.140 0.000 0.804 102 E CB -0.029 29.613 29.700 -0.097 0.000 0.741 102 E HN 0.540 nan 8.360 nan 0.000 0.458 103 Q N -0.039 119.674 119.800 -0.146 0.000 2.083 103 Q HA -0.063 4.276 4.340 -0.001 0.000 0.198 103 Q C 2.049 177.950 176.000 -0.165 0.000 0.969 103 Q CA 2.074 57.799 55.803 -0.131 0.000 0.838 103 Q CB -0.382 28.292 28.738 -0.107 0.000 0.900 103 Q HN 0.257 nan 8.270 nan 0.000 0.436 104 T N 1.130 115.556 114.554 -0.213 0.000 2.674 104 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 104 T C 1.651 176.124 174.700 -0.379 0.000 1.039 104 T CA 1.306 63.239 62.100 -0.277 0.000 1.150 104 T CB -0.215 68.457 68.868 -0.325 0.000 0.864 104 T HN 0.185 nan 8.240 nan 0.000 0.427 105 I N 1.488 121.804 120.570 -0.424 0.000 2.194 105 I HA -0.175 3.994 4.170 -0.001 0.000 0.246 105 I C 2.752 178.721 176.117 -0.246 0.000 1.093 105 I CA 1.303 62.353 61.300 -0.416 0.000 1.355 105 I CB -1.462 36.368 38.000 -0.284 0.000 1.046 105 I HN 0.272 nan 8.210 nan 0.000 0.413 106 S N 0.725 116.317 115.700 -0.181 0.000 2.383 106 S HA -0.151 4.318 4.470 -0.001 0.000 0.229 106 S C 2.122 176.657 174.600 -0.109 0.000 1.030 106 S CA 1.045 59.172 58.200 -0.121 0.000 1.002 106 S CB -0.205 62.936 63.200 -0.099 0.000 0.829 106 S HN 0.407 nan 8.310 nan 0.000 0.467 107 L N 0.951 122.096 121.223 -0.129 0.000 2.056 107 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 107 L C 2.309 179.125 176.870 -0.089 0.000 1.078 107 L CA 1.210 55.991 54.840 -0.100 0.000 0.749 107 L CB -0.365 41.632 42.059 -0.102 0.000 0.901 107 L HN 0.236 nan 8.230 nan 0.000 0.433 108 V N 0.135 119.968 119.914 -0.134 0.000 2.287 108 V HA -0.336 3.784 4.120 -0.001 0.000 0.248 108 V C 2.450 178.520 176.094 -0.040 0.000 1.053 108 V CA 1.943 64.192 62.300 -0.085 0.000 1.027 108 V CB -0.554 31.180 31.823 -0.148 0.000 0.646 108 V HN 0.436 nan 8.190 nan 0.000 0.447 109 K N 0.314 120.678 120.400 -0.060 0.000 2.097 109 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 109 K C 2.533 179.121 176.600 -0.020 0.000 1.049 109 K CA 1.903 58.172 56.287 -0.030 0.000 0.933 109 K CB -0.346 32.130 32.500 -0.041 0.000 0.717 109 K HN 0.563 nan 8.250 nan 0.000 0.442 110 K N 1.696 122.076 120.400 -0.033 0.000 2.026 110 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 110 K C 1.968 178.562 176.600 -0.010 0.000 1.048 110 K CA 1.597 57.868 56.287 -0.026 0.000 0.929 110 K CB -0.635 31.843 32.500 -0.036 0.000 0.713 110 K HN 0.197 nan 8.250 nan 0.000 0.439 111 R N -0.895 119.602 120.500 -0.006 0.000 2.115 111 R HA 0.102 4.442 4.340 -0.001 0.000 0.230 111 R C 2.574 178.893 176.300 0.031 0.000 1.111 111 R CA 1.401 57.509 56.100 0.012 0.000 0.976 111 R CB -0.324 29.985 30.300 0.015 0.000 0.870 111 R HN 0.543 nan 8.270 nan 0.000 0.445 112 M N 0.970 120.587 119.600 0.029 0.000 2.132 112 M HA -0.172 4.308 4.480 -0.001 0.000 0.263 112 M C 2.329 178.653 176.300 0.040 0.000 1.065 112 M CA 1.618 56.944 55.300 0.043 0.000 1.122 112 M CB 0.034 32.660 32.600 0.044 0.000 1.365 112 M HN -0.081 nan 8.290 nan 0.000 0.411 113 K N 0.029 120.444 120.400 0.025 0.000 2.025 113 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 113 K C 2.159 178.779 176.600 0.032 0.000 1.049 113 K CA 1.573 57.874 56.287 0.022 0.000 0.933 113 K CB -0.291 32.211 32.500 0.004 0.000 0.714 113 K HN 0.282 nan 8.250 nan 0.000 0.438 114 R N 0.489 121.007 120.500 0.030 0.000 2.119 114 R HA -0.234 4.105 4.340 -0.001 0.000 0.246 114 R C 2.215 178.591 176.300 0.127 0.000 1.146 114 R CA 2.076 58.203 56.100 0.045 0.000 0.962 114 R CB -0.159 30.163 30.300 0.036 0.000 0.863 114 R HN 0.187 nan 8.270 nan 0.000 0.442 115 Q N -0.058 119.816 119.800 0.123 0.000 2.311 115 Q HA 0.019 4.358 4.340 -0.001 0.000 0.203 115 Q C 1.734 177.811 176.000 0.129 0.000 0.954 115 Q CA 1.423 57.314 55.803 0.146 0.000 0.885 115 Q CB 0.158 28.935 28.738 0.065 0.000 0.963 115 Q HN 0.444 nan 8.270 nan 0.000 0.471 116 M N -0.450 119.205 119.600 0.092 0.000 2.514 116 M HA 0.032 4.512 4.480 -0.001 0.000 0.258 116 M C 0.644 176.988 176.300 0.074 0.000 1.119 116 M CA 0.650 55.995 55.300 0.074 0.000 1.111 116 M CB 0.392 33.022 32.600 0.050 0.000 1.390 116 M HN -0.031 nan 8.290 nan 0.000 0.475 117 E N -0.249 119.991 120.200 0.067 0.000 2.463 117 E HA 0.085 4.434 4.350 -0.001 0.000 0.193 117 E C -0.507 176.096 176.600 0.005 0.000 1.041 117 E CA -0.056 56.356 56.400 0.020 0.000 0.879 117 E CB -0.161 29.525 29.700 -0.024 0.000 0.997 117 E HN 0.377 nan 8.360 nan 0.000 0.478 118 Y N 2.596 122.873 120.300 -0.039 0.000 2.805 118 Y HA -0.057 4.492 4.550 -0.001 0.000 0.331 118 Y C -1.019 174.835 175.900 -0.076 0.000 1.241 118 Y CA -0.977 57.089 58.100 -0.058 0.000 1.546 118 Y CB 0.433 38.894 38.460 0.002 0.000 1.248 118 Y HN -0.000 nan 8.280 nan 0.000 0.559 119 P HA -0.159 nan 4.420 nan 0.000 0.216 119 P C -0.884 176.469 177.300 0.088 0.000 1.167 119 P CA 2.230 65.186 63.100 -0.241 0.000 0.914 119 P CB 0.260 31.452 31.700 -0.847 0.000 0.793 120 A N -2.971 120.056 122.820 0.344 0.000 2.608 120 A HA 0.552 4.872 4.320 -0.001 0.000 0.292 120 A C -1.776 176.081 177.584 0.455 0.000 1.066 120 A CA -0.559 51.711 52.037 0.388 0.000 0.676 120 A CB 0.362 19.589 19.000 0.378 0.000 1.277 120 A HN -0.062 nan 8.150 nan 0.000 0.413 121 L N 1.029 122.408 121.223 0.260 0.000 2.343 121 L HA 0.693 5.032 4.340 -0.001 0.000 0.275 121 L C 1.478 178.416 176.870 0.113 0.000 1.056 121 L CA 1.375 56.329 54.840 0.190 0.000 0.804 121 L CB 1.020 43.158 42.059 0.132 0.000 1.203 121 L HN 1.851 nan 8.230 nan 0.000 0.440 122 G N 1.358 110.210 108.800 0.087 0.000 2.153 122 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.252 122 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.252 122 G C 0.185 175.040 174.900 -0.076 0.000 0.994 122 G CA 0.487 45.559 45.100 -0.047 0.000 0.698 122 G HN 0.659 nan 8.290 nan 0.000 0.521 123 E N -0.139 120.018 120.200 -0.071 0.000 2.234 123 E HA 0.538 4.888 4.350 -0.001 0.000 0.266 123 E C 0.104 176.405 176.600 -0.498 0.000 0.877 123 E CA -0.908 55.316 56.400 -0.294 0.000 0.758 123 E CB 1.888 31.356 29.700 -0.385 0.000 1.170 123 E HN 0.115 nan 8.360 nan 0.000 0.415 124 V N 5.039 124.664 119.914 -0.482 0.000 2.572 124 V HA 0.188 4.307 4.120 -0.001 0.000 0.291 124 V C -0.444 175.186 176.094 -0.774 0.000 1.039 124 V CA 0.434 62.410 62.300 -0.540 0.000 1.055 124 V CB -0.232 31.188 31.823 -0.671 0.000 0.969 124 V HN 0.504 nan 8.190 nan 0.000 0.482 125 F N 2.918 122.754 119.950 -0.190 0.000 2.563 125 F HA 0.626 5.153 4.527 -0.001 0.000 0.316 125 F C -0.083 175.643 175.800 -0.122 0.000 1.076 125 F CA -0.939 56.984 58.000 -0.128 0.000 0.921 125 F CB 2.143 41.105 39.000 -0.064 0.000 1.209 125 F HN 0.113 nan 8.300 nan 0.000 0.462 126 V N 5.355 125.360 119.914 0.152 0.000 2.326 126 V HA 0.467 4.587 4.120 -0.001 0.000 0.281 126 V C -0.535 175.626 176.094 0.113 0.000 1.015 126 V CA -0.554 61.817 62.300 0.118 0.000 0.823 126 V CB 0.864 32.771 31.823 0.141 0.000 1.009 126 V HN 0.487 nan 8.190 nan 0.000 0.436 127 L N 1.210 122.495 121.223 0.103 0.000 2.301 127 L HA 0.821 5.160 4.340 -0.001 0.000 0.264 127 L C -0.712 176.210 176.870 0.086 0.000 1.016 127 L CA -0.787 54.087 54.840 0.057 0.000 0.821 127 L CB 1.906 43.957 42.059 -0.013 0.000 1.346 127 L HN 0.285 nan 8.230 nan 0.000 0.429 128 D N 1.685 122.116 120.400 0.051 0.000 2.380 128 D HA 0.304 4.944 4.640 -0.001 0.000 0.230 128 D C 0.034 176.363 176.300 0.048 0.000 1.154 128 D CA 0.029 54.068 54.000 0.064 0.000 0.859 128 D CB 1.104 41.923 40.800 0.031 0.000 1.045 128 D HN 0.362 nan 8.370 nan 0.000 0.495 129 E N 1.215 121.470 120.200 0.092 0.000 2.283 129 E HA 0.263 4.612 4.350 -0.001 0.000 0.267 129 E C 0.001 176.598 176.600 -0.005 0.000 1.045 129 E CA -0.530 55.868 56.400 -0.005 0.000 0.884 129 E CB 1.534 31.139 29.700 -0.159 0.000 1.106 129 E HN 0.268 nan 8.360 nan 0.000 0.408 130 E N 0.985 121.154 120.200 -0.051 0.000 2.250 130 E HA 0.089 4.438 4.350 -0.001 0.000 0.269 130 E C -0.466 176.089 176.600 -0.074 0.000 1.018 130 E CA -0.457 55.918 56.400 -0.043 0.000 0.873 130 E CB 0.743 30.415 29.700 -0.045 0.000 1.134 130 E HN 0.413 nan 8.360 nan 0.000 0.403 131 E N 2.186 122.351 120.200 -0.058 0.000 2.404 131 E HA 0.156 4.506 4.350 -0.001 0.000 0.261 131 E C -0.600 175.937 176.600 -0.105 0.000 1.074 131 E CA -0.089 56.260 56.400 -0.084 0.000 0.917 131 E CB 0.590 30.257 29.700 -0.055 0.000 0.965 131 E HN 0.393 nan 8.360 nan 0.000 0.433 132 I N 2.667 123.152 120.570 -0.142 0.000 2.439 132 I HA 0.264 4.433 4.170 -0.001 0.000 0.283 132 I C 0.050 176.099 176.117 -0.113 0.000 1.023 132 I CA -0.954 60.273 61.300 -0.121 0.000 1.100 132 I CB 1.423 39.337 38.000 -0.143 0.000 1.238 132 I HN 0.417 nan 8.210 nan 0.000 0.445 133 R N 7.102 127.560 120.500 -0.070 0.000 2.489 133 R HA 0.479 4.819 4.340 -0.001 0.000 0.287 133 R C -0.322 175.954 176.300 -0.040 0.000 1.053 133 R CA 0.157 56.223 56.100 -0.057 0.000 1.036 133 R CB 0.652 30.932 30.300 -0.033 0.000 0.966 133 R HN 0.702 nan 8.270 nan 0.000 0.432 134 I N -1.059 119.477 120.570 -0.055 0.000 3.191 134 I HA 0.517 4.687 4.170 -0.001 0.000 0.313 134 I C -0.888 175.229 176.117 -0.001 0.000 1.193 134 I CA -1.287 60.010 61.300 -0.005 0.000 0.968 134 I CB 2.428 40.364 38.000 -0.108 0.000 1.262 134 I HN 0.273 nan 8.210 nan 0.000 0.456 135 I N 3.147 123.754 120.570 0.063 0.000 2.466 135 I HA 0.458 4.627 4.170 -0.001 0.000 0.289 135 I C -0.963 175.192 176.117 0.063 0.000 1.026 135 I CA -0.136 61.178 61.300 0.023 0.000 1.078 135 I CB 1.765 39.780 38.000 0.025 0.000 1.249 135 I HN 0.988 nan 8.210 nan 0.000 0.429 136 Q N 5.282 125.073 119.800 -0.015 0.000 2.528 136 Q HA 0.744 5.084 4.340 -0.001 0.000 0.289 136 Q C -1.509 174.458 176.000 -0.056 0.000 1.091 136 Q CA -0.772 55.034 55.803 0.005 0.000 0.797 136 Q CB 2.857 31.553 28.738 -0.071 0.000 1.466 136 Q HN 0.527 nan 8.270 nan 0.000 0.436 137 T N -0.458 114.103 114.554 0.011 0.000 2.853 137 T HA 0.243 4.592 4.350 -0.001 0.000 0.311 137 T C -1.615 173.210 174.700 0.210 0.000 1.307 137 T CA -0.679 61.447 62.100 0.044 0.000 1.019 137 T CB 1.623 70.478 68.868 -0.021 0.000 1.264 137 T HN 0.749 nan 8.240 nan 0.000 0.497 138 E N 2.178 122.514 120.200 0.226 0.000 2.413 138 E HA 0.427 4.777 4.350 -0.001 0.000 0.263 138 E C 0.949 177.593 176.600 0.074 0.000 1.015 138 E CA -0.096 56.415 56.400 0.185 0.000 0.916 138 E CB 0.873 30.622 29.700 0.082 0.000 0.947 138 E HN 0.609 nan 8.360 nan 0.000 0.440 139 A N 3.423 126.271 122.820 0.046 0.000 2.209 139 A HA -0.117 4.203 4.320 -0.001 0.000 0.212 139 A C 0.528 178.131 177.584 0.031 0.000 1.158 139 A CA 0.698 52.763 52.037 0.047 0.000 0.742 139 A CB -0.689 18.387 19.000 0.128 0.000 0.790 139 A HN 0.903 nan 8.150 nan 0.000 0.472 140 E N -2.578 117.633 120.200 0.018 0.000 2.297 140 E HA -0.239 4.110 4.350 -0.001 0.000 0.228 140 E C 0.857 177.464 176.600 0.011 0.000 1.213 140 E CA 0.430 56.837 56.400 0.011 0.000 0.712 140 E CB -2.026 27.678 29.700 0.006 0.000 1.202 140 E HN 1.463 nan 8.360 nan 0.000 0.376 141 G N -0.754 108.054 108.800 0.014 0.000 2.184 141 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.264 141 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.264 141 G C 0.446 175.344 174.900 -0.003 0.000 0.975 141 G CA 0.205 45.307 45.100 0.003 0.000 0.642 141 G HN 0.384 nan 8.290 nan 0.000 0.536 142 I N 1.355 121.942 120.570 0.029 0.000 2.836 142 I HA 0.485 4.654 4.170 -0.001 0.000 0.285 142 I C 1.279 177.386 176.117 -0.017 0.000 1.174 142 I CA 1.031 62.354 61.300 0.039 0.000 1.405 142 I CB 0.617 38.681 38.000 0.107 0.000 1.385 142 I HN 0.253 nan 8.210 nan 0.000 0.594 143 G N 4.992 113.699 108.800 -0.154 0.000 2.818 143 G HA2 0.531 4.491 3.960 -0.001 0.000 0.286 143 G HA3 0.531 4.491 3.960 -0.001 0.000 0.286 143 G C -2.436 172.144 174.900 -0.534 0.000 1.364 143 G CA -0.750 44.036 45.100 -0.523 0.000 0.938 143 G HN 0.302 nan 8.290 nan 0.000 0.490 144 P HA -0.046 nan 4.420 nan 0.000 0.219 144 P C 1.188 178.336 177.300 -0.253 0.000 1.146 144 P CA 1.252 64.121 63.100 -0.385 0.000 0.808 144 P CB 0.342 31.759 31.700 -0.472 0.000 0.779 145 E N -1.293 118.771 120.200 -0.227 0.000 2.385 145 E HA -0.024 4.325 4.350 -0.001 0.000 0.194 145 E C 0.880 177.412 176.600 -0.114 0.000 1.013 145 E CA 0.496 56.802 56.400 -0.157 0.000 0.866 145 E CB -0.198 29.419 29.700 -0.138 0.000 0.832 145 E HN 0.389 nan 8.360 nan 0.000 0.500 146 N N -0.302 118.340 118.700 -0.097 0.000 2.170 146 N HA 0.014 4.753 4.740 -0.001 0.000 0.222 146 N C -0.025 175.472 175.510 -0.022 0.000 1.218 146 N CA -0.111 52.903 53.050 -0.059 0.000 0.889 146 N CB 0.063 38.517 38.487 -0.055 0.000 1.083 146 N HN -0.175 nan 8.380 nan 0.000 0.520 147 V N 1.026 120.947 119.914 0.012 0.000 2.740 147 V HA 0.260 4.379 4.120 -0.001 0.000 0.303 147 V C 0.579 176.685 176.094 0.020 0.000 1.054 147 V CA -0.284 62.059 62.300 0.073 0.000 1.106 147 V CB 0.368 32.296 31.823 0.174 0.000 0.957 147 V HN 0.107 nan 8.190 nan 0.000 0.486 148 L N 2.476 123.733 121.223 0.056 0.000 2.283 148 L HA 0.561 4.900 4.340 -0.001 0.000 0.259 148 L C 1.061 177.993 176.870 0.103 0.000 1.027 148 L CA -0.890 53.965 54.840 0.025 0.000 0.828 148 L CB 1.729 43.800 42.059 0.020 0.000 1.380 148 L HN 0.449 nan 8.230 nan 0.000 0.425 149 N N 0.777 119.482 118.700 0.009 0.000 2.188 149 N HA -0.127 4.613 4.740 -0.001 0.000 0.184 149 N C 1.523 177.159 175.510 0.210 0.000 1.018 149 N CA 1.449 54.521 53.050 0.037 0.000 0.858 149 N CB -0.153 38.293 38.487 -0.068 0.000 0.989 149 N HN 0.753 nan 8.380 nan 0.000 0.426 150 A N 0.784 123.680 122.820 0.126 0.000 2.076 150 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 150 A C 2.355 180.020 177.584 0.135 0.000 1.160 150 A CA 1.416 53.524 52.037 0.119 0.000 0.653 150 A CB -0.502 18.538 19.000 0.066 0.000 0.801 150 A HN 0.264 nan 8.150 nan 0.000 0.455 151 S N -1.235 114.552 115.700 0.145 0.000 2.419 151 S HA -0.131 4.339 4.470 -0.001 0.000 0.233 151 S C 1.199 175.783 174.600 -0.027 0.000 1.016 151 S CA 1.182 59.401 58.200 0.033 0.000 0.974 151 S CB -0.482 62.691 63.200 -0.044 0.000 0.786 151 S HN 0.732 nan 8.310 nan 0.000 0.492 152 Y N 1.176 121.533 120.300 0.095 0.000 2.466 152 Y HA 0.275 4.824 4.550 -0.001 0.000 0.272 152 Y C 2.371 178.323 175.900 0.086 0.000 1.169 152 Y CA -0.463 57.695 58.100 0.096 0.000 1.285 152 Y CB -0.550 37.999 38.460 0.150 0.000 1.078 152 Y HN 0.171 nan 8.280 nan 0.000 0.523 153 S N 1.142 116.965 115.700 0.205 0.000 2.368 153 S HA -0.279 4.191 4.470 -0.001 0.000 0.226 153 S C 2.434 177.125 174.600 0.151 0.000 1.044 153 S CA 2.167 60.459 58.200 0.155 0.000 1.062 153 S CB -0.185 63.083 63.200 0.113 0.000 0.931 153 S HN 0.609 nan 8.310 nan 0.000 0.440 154 K N 0.932 121.416 120.400 0.141 0.000 2.097 154 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 154 K C 2.231 178.986 176.600 0.259 0.000 1.050 154 K CA 1.426 57.832 56.287 0.199 0.000 0.938 154 K CB -0.784 31.801 32.500 0.142 0.000 0.718 154 K HN 0.459 nan 8.250 nan 0.000 0.442 155 L N 1.170 122.485 121.223 0.154 0.000 2.017 155 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 155 L C 2.731 179.716 176.870 0.192 0.000 1.073 155 L CA 1.610 56.535 54.840 0.142 0.000 0.745 155 L CB -0.382 41.745 42.059 0.114 0.000 0.894 155 L HN 0.195 nan 8.230 nan 0.000 0.432 156 K N -0.224 120.273 120.400 0.162 0.000 2.103 156 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 156 K C 2.152 178.824 176.600 0.120 0.000 1.048 156 K CA 1.012 57.364 56.287 0.108 0.000 0.930 156 K CB -0.050 32.499 32.500 0.081 0.000 0.716 156 K HN 0.171 nan 8.250 nan 0.000 0.444 157 K N 0.632 121.120 120.400 0.147 0.000 2.020 157 K HA -0.154 4.165 4.320 -0.001 0.000 0.212 157 K C 2.112 178.740 176.600 0.046 0.000 1.050 157 K CA 1.628 57.958 56.287 0.071 0.000 0.929 157 K CB -0.662 31.864 32.500 0.043 0.000 0.714 157 K HN 0.099 nan 8.250 nan 0.000 0.443 158 F N 1.407 121.373 119.950 0.026 0.000 2.069 158 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 158 F C 2.499 178.314 175.800 0.024 0.000 1.113 158 F CA 1.022 59.036 58.000 0.024 0.000 1.214 158 F CB -0.603 38.412 39.000 0.025 0.000 0.978 158 F HN -0.059 nan 8.300 nan 0.000 0.474 159 I N -0.269 120.433 120.570 0.219 0.000 2.286 159 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 159 I C 2.142 178.309 176.117 0.084 0.000 1.115 159 I CA 1.486 62.861 61.300 0.126 0.000 1.392 159 I CB -0.465 37.590 38.000 0.092 0.000 1.065 159 I HN 0.253 nan 8.210 nan 0.000 0.418 160 E N -0.128 120.112 120.200 0.066 0.000 2.150 160 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 160 E C 2.159 178.779 176.600 0.033 0.000 0.985 160 E CA 1.069 57.493 56.400 0.041 0.000 0.814 160 E CB -0.012 29.701 29.700 0.021 0.000 0.752 160 E HN 0.218 nan 8.360 nan 0.000 0.466 161 S N -0.719 114.990 115.700 0.016 0.000 2.515 161 S HA -0.001 4.468 4.470 -0.001 0.000 0.231 161 S C 1.500 176.115 174.600 0.025 0.000 0.987 161 S CA 0.891 59.087 58.200 -0.007 0.000 0.936 161 S CB 0.140 63.293 63.200 -0.079 0.000 0.766 161 S HN 0.320 nan 8.310 nan 0.000 0.528 162 A N -0.147 122.701 122.820 0.047 0.000 2.141 162 A HA 0.334 4.654 4.320 -0.001 0.000 0.201 162 A C 1.364 178.976 177.584 0.046 0.000 1.344 162 A CA 0.310 52.376 52.037 0.050 0.000 0.971 162 A CB 0.193 19.229 19.000 0.060 0.000 1.035 162 A HN 0.435 nan 8.150 nan 0.000 0.480 163 D N -1.276 119.157 120.400 0.056 0.000 2.380 163 D HA 0.283 4.922 4.640 -0.001 0.000 0.212 163 D C 1.686 178.039 176.300 0.088 0.000 1.021 163 D CA 1.440 55.476 54.000 0.059 0.000 0.884 163 D CB 0.382 41.228 40.800 0.076 0.000 1.001 163 D HN 0.493 nan 8.370 nan 0.000 0.506 164 G N 0.858 109.713 108.800 0.092 0.000 2.779 164 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.230 164 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.230 164 G C 0.306 175.274 174.900 0.112 0.000 1.243 164 G CA 0.144 45.308 45.100 0.108 0.000 0.769 164 G HN 0.330 nan 8.290 nan 0.000 0.516 165 F N 4.376 124.312 119.950 -0.023 0.000 2.468 165 F HA 0.494 5.021 4.527 -0.001 0.000 0.356 165 F C 1.608 177.392 175.800 -0.028 0.000 1.167 165 F CA 0.321 58.302 58.000 -0.033 0.000 1.135 165 F CB 0.332 39.303 39.000 -0.049 0.000 1.197 165 F HN 0.388 nan 8.300 nan 0.000 0.569 166 T N 2.296 116.786 114.554 -0.107 0.000 2.946 166 T HA 0.015 4.364 4.350 -0.001 0.000 0.312 166 T C 0.334 175.016 174.700 -0.030 0.000 1.066 166 T CA -0.803 61.259 62.100 -0.062 0.000 1.138 166 T CB -0.075 68.736 68.868 -0.096 0.000 1.014 166 T HN 0.714 nan 8.240 nan 0.000 0.544 167 N N 3.043 121.723 118.700 -0.033 0.000 2.407 167 N HA 0.023 4.762 4.740 -0.001 0.000 0.250 167 N C 0.916 176.378 175.510 -0.080 0.000 1.236 167 N CA -0.217 52.796 53.050 -0.061 0.000 0.879 167 N CB 0.419 38.809 38.487 -0.162 0.000 1.088 167 N HN 0.759 nan 8.380 nan 0.000 0.450 168 N N 0.160 118.861 118.700 0.002 0.000 2.348 168 N HA -0.030 4.709 4.740 -0.001 0.000 0.183 168 N C -0.345 175.237 175.510 0.120 0.000 1.094 168 N CA -0.176 52.947 53.050 0.122 0.000 0.885 168 N CB 0.178 38.783 38.487 0.197 0.000 1.065 168 N HN 0.503 nan 8.380 nan 0.000 0.472 169 S N -0.027 115.661 115.700 -0.021 0.000 2.489 169 S HA 0.465 4.935 4.470 -0.001 0.000 0.291 169 S C -1.500 172.960 174.600 -0.233 0.000 1.151 169 S CA -0.556 57.635 58.200 -0.015 0.000 1.082 169 S CB 0.343 63.542 63.200 -0.003 0.000 1.019 169 S HN 0.134 nan 8.310 nan 0.000 0.492 170 Y N 2.032 122.155 120.300 -0.295 0.000 2.352 170 Y HA 0.647 5.197 4.550 -0.001 0.000 0.339 170 Y C 0.879 176.480 175.900 -0.499 0.000 0.992 170 Y CA -0.560 57.226 58.100 -0.523 0.000 1.100 170 Y CB 1.975 39.969 38.460 -0.776 0.000 1.192 170 Y HN 0.830 nan 8.280 nan 0.000 0.458 171 G N 0.571 109.012 108.800 -0.597 0.000 2.537 171 G HA2 0.845 4.805 3.960 -0.001 0.000 0.308 171 G HA3 0.845 4.805 3.960 -0.001 0.000 0.308 171 G C -1.573 172.952 174.900 -0.626 0.000 1.237 171 G CA -0.768 43.679 45.100 -1.088 0.000 0.968 171 G HN 0.839 nan 8.290 nan 0.000 0.481 172 A N -0.330 122.312 122.820 -0.297 0.000 2.609 172 A HA 0.958 5.277 4.320 -0.001 0.000 0.291 172 A C -0.282 177.407 177.584 0.174 0.000 1.096 172 A CA -0.003 51.928 52.037 -0.176 0.000 0.684 172 A CB 1.674 20.116 19.000 -0.930 0.000 1.282 172 A HN 1.862 nan 8.150 nan 0.000 0.412 173 T N -1.427 113.236 114.554 0.181 0.000 2.883 173 T HA 0.886 5.235 4.350 -0.001 0.000 0.301 173 T C -0.754 174.147 174.700 0.334 0.000 1.158 173 T CA -0.400 61.780 62.100 0.132 0.000 1.007 173 T CB 1.333 70.194 68.868 -0.012 0.000 1.186 173 T HN 1.928 nan 8.240 nan 0.000 0.499 174 F N -1.564 118.497 119.950 0.185 0.000 2.693 174 F HA 0.781 5.307 4.527 -0.001 0.000 0.309 174 F C -0.396 175.526 175.800 0.204 0.000 1.129 174 F CA -1.316 56.819 58.000 0.225 0.000 0.948 174 F CB 1.183 40.360 39.000 0.294 0.000 1.315 174 F HN 0.699 nan 8.300 nan 0.000 0.447 175 S N 1.687 117.667 115.700 0.468 0.000 2.516 175 S HA 0.242 4.712 4.470 -0.001 0.000 0.282 175 S C -0.556 174.327 174.600 0.471 0.000 1.286 175 S CA -0.420 57.986 58.200 0.344 0.000 1.066 175 S CB -0.239 63.118 63.200 0.261 0.000 0.884 175 S HN 0.651 nan 8.310 nan 0.000 0.491 176 F N 6.406 126.457 119.950 0.169 0.000 2.494 176 F HA 0.318 4.844 4.527 -0.001 0.000 0.369 176 F C 0.433 176.268 175.800 0.058 0.000 1.098 176 F CA 0.331 58.434 58.000 0.172 0.000 1.154 176 F CB 0.157 39.197 39.000 0.067 0.000 1.103 176 F HN 0.534 nan 8.300 nan 0.000 0.549 177 Q N 7.324 126.742 119.800 -0.636 0.000 2.544 177 Q HA 0.365 4.704 4.340 -0.001 0.000 0.291 177 Q C -2.542 172.914 176.000 -0.907 0.000 1.068 177 Q CA -1.929 53.368 55.803 -0.843 0.000 0.785 177 Q CB 1.882 29.902 28.738 -1.197 0.000 1.481 177 Q HN 0.377 nan 8.270 nan 0.000 0.430 178 P HA 0.196 nan 4.420 nan 0.000 0.219 178 P C -0.823 176.340 177.300 -0.229 0.000 1.832 178 P CA -0.224 62.671 63.100 -0.341 0.000 1.014 178 P CB -0.681 30.901 31.700 -0.196 0.000 1.939 179 Y N 0.684 120.921 120.300 -0.105 0.000 2.597 179 Y HA 0.016 4.565 4.550 -0.001 0.000 0.336 179 Y C 2.269 178.192 175.900 0.038 0.000 1.216 179 Y CA 0.611 58.693 58.100 -0.030 0.000 1.463 179 Y CB 0.343 38.788 38.460 -0.026 0.000 1.303 179 Y HN 0.201 nan 8.280 nan 0.000 0.576 180 T N -2.749 111.947 114.554 0.237 0.000 3.054 180 T HA 0.260 4.609 4.350 -0.001 0.000 0.255 180 T C 0.212 175.093 174.700 0.301 0.000 1.035 180 T CA 0.162 62.406 62.100 0.240 0.000 0.941 180 T CB 0.231 69.177 68.868 0.130 0.000 1.026 180 T HN 0.442 nan 8.240 nan 0.000 0.533 181 S N -0.291 115.559 115.700 0.249 0.000 2.537 181 S HA 0.497 4.967 4.470 -0.001 0.000 0.271 181 S C 0.276 174.892 174.600 0.027 0.000 1.148 181 S CA -0.826 57.406 58.200 0.054 0.000 0.868 181 S CB 0.829 64.005 63.200 -0.039 0.000 1.115 181 S HN 0.001 nan 8.310 nan 0.000 0.461 182 I N 2.939 123.470 120.570 -0.066 0.000 2.286 182 I HA -0.081 4.088 4.170 -0.001 0.000 0.248 182 I C 1.902 177.921 176.117 -0.164 0.000 1.115 182 I CA 1.680 62.926 61.300 -0.090 0.000 1.392 182 I CB -1.693 36.276 38.000 -0.052 0.000 1.065 182 I HN 0.864 nan 8.210 nan 0.000 0.418 183 D N 0.443 120.764 120.400 -0.131 0.000 2.384 183 D HA -0.195 4.445 4.640 -0.001 0.000 0.222 183 D C 1.682 177.923 176.300 -0.099 0.000 0.976 183 D CA 0.714 54.642 54.000 -0.120 0.000 0.915 183 D CB -0.484 40.260 40.800 -0.095 0.000 0.896 183 D HN 0.413 nan 8.370 nan 0.000 0.523 184 E N -0.680 119.474 120.200 -0.078 0.000 2.385 184 E HA 0.065 4.414 4.350 -0.001 0.000 0.194 184 E C 0.684 177.254 176.600 -0.051 0.000 1.013 184 E CA 0.035 56.438 56.400 0.005 0.000 0.866 184 E CB 0.140 29.931 29.700 0.152 0.000 0.832 184 E HN 0.519 nan 8.360 nan 0.000 0.500 185 M N -0.118 119.290 119.600 -0.320 0.000 2.318 185 M HA 0.444 4.924 4.480 -0.001 0.000 0.347 185 M C -0.515 175.554 176.300 -0.386 0.000 1.175 185 M CA -0.195 54.793 55.300 -0.521 0.000 1.075 185 M CB 1.727 33.613 32.600 -1.190 0.000 1.614 185 M HN -0.357 nan 8.290 nan 0.000 0.456 186 T N 1.679 116.085 114.554 -0.248 0.000 2.886 186 T HA 0.474 4.823 4.350 -0.001 0.000 0.292 186 T C -0.963 173.705 174.700 -0.053 0.000 1.012 186 T CA -0.430 61.557 62.100 -0.188 0.000 0.982 186 T CB 0.989 69.823 68.868 -0.057 0.000 1.018 186 T HN 0.524 nan 8.240 nan 0.000 0.451 187 Y N 1.672 121.990 120.300 0.030 0.000 2.397 187 Y HA 0.195 4.745 4.550 -0.001 0.000 0.335 187 Y C 1.902 177.839 175.900 0.061 0.000 1.213 187 Y CA -0.619 57.550 58.100 0.114 0.000 1.391 187 Y CB 1.030 39.555 38.460 0.108 0.000 1.293 187 Y HN 0.606 nan 8.280 nan 0.000 0.557 188 R N 0.891 121.537 120.500 0.242 0.000 2.074 188 R HA 0.088 4.428 4.340 -0.001 0.000 0.218 188 R C -0.576 175.600 176.300 -0.207 0.000 1.137 188 R CA 0.678 56.751 56.100 -0.044 0.000 0.998 188 R CB 0.189 30.434 30.300 -0.092 0.000 0.895 188 R HN 0.791 nan 8.270 nan 0.000 0.442 189 H N -0.716 118.440 119.070 0.144 0.000 2.894 189 H HA 0.435 4.990 4.556 -0.001 0.000 0.368 189 H C -0.828 174.553 175.328 0.088 0.000 1.181 189 H CA -0.871 55.240 56.048 0.105 0.000 1.146 189 H CB 2.252 32.082 29.762 0.113 0.000 1.839 189 H HN 0.204 nan 8.280 nan 0.000 0.557 190 I N -0.092 120.585 120.570 0.178 0.000 2.646 190 I HA 0.706 4.876 4.170 -0.001 0.000 0.299 190 I C -1.190 175.035 176.117 0.179 0.000 1.036 190 I CA -1.002 60.299 61.300 0.001 0.000 1.074 190 I CB 1.780 39.539 38.000 -0.403 0.000 1.258 190 I HN 0.534 nan 8.210 nan 0.000 0.430 191 F N 1.152 121.184 119.950 0.137 0.000 2.745 191 F HA 0.854 5.380 4.527 -0.001 0.000 0.316 191 F C -1.043 174.866 175.800 0.183 0.000 1.155 191 F CA -0.789 57.284 58.000 0.122 0.000 0.937 191 F CB 1.718 40.766 39.000 0.080 0.000 1.361 191 F HN 0.655 nan 8.300 nan 0.000 0.472 192 T N 2.373 117.122 114.554 0.324 0.000 3.071 192 T HA 0.555 4.904 4.350 -0.001 0.000 0.311 192 T C -3.286 171.557 174.700 0.238 0.000 1.042 192 T CA -1.741 60.430 62.100 0.119 0.000 1.028 192 T CB 1.969 70.835 68.868 -0.003 0.000 1.068 192 T HN 0.645 nan 8.240 nan 0.000 0.451 193 P HA 0.299 nan 4.420 nan 0.000 0.272 193 P C -0.278 177.069 177.300 0.078 0.000 1.223 193 P CA -0.339 62.853 63.100 0.154 0.000 0.784 193 P CB 0.721 32.499 31.700 0.130 0.000 0.923 194 V N 0.614 120.559 119.914 0.053 0.000 2.398 194 V HA 0.307 4.427 4.120 -0.001 0.000 0.286 194 V C 0.903 177.008 176.094 0.018 0.000 1.026 194 V CA -0.437 61.886 62.300 0.038 0.000 0.868 194 V CB 0.850 32.693 31.823 0.032 0.000 0.982 194 V HN 0.326 nan 8.190 nan 0.000 0.443 195 L N 3.205 124.438 121.223 0.017 0.000 2.629 195 L HA 0.376 4.715 4.340 -0.001 0.000 0.230 195 L C 0.872 177.726 176.870 -0.027 0.000 1.151 195 L CA 0.581 55.415 54.840 -0.009 0.000 0.924 195 L CB -0.044 42.010 42.059 -0.009 0.000 1.137 195 L HN 0.924 nan 8.230 nan 0.000 0.457 196 T N -1.495 113.052 114.554 -0.012 0.000 2.843 196 T HA 0.312 4.661 4.350 -0.001 0.000 0.302 196 T C 0.058 174.752 174.700 -0.010 0.000 1.232 196 T CA -0.560 61.528 62.100 -0.020 0.000 1.009 196 T CB 1.486 70.345 68.868 -0.015 0.000 1.254 196 T HN -0.056 nan 8.240 nan 0.000 0.504 197 N N 1.025 119.717 118.700 -0.014 0.000 2.203 197 N HA 0.102 4.842 4.740 -0.001 0.000 0.207 197 N C 0.049 175.559 175.510 0.000 0.000 1.130 197 N CA -0.150 52.895 53.050 -0.008 0.000 0.861 197 N CB 0.568 39.046 38.487 -0.014 0.000 1.005 197 N HN 0.457 nan 8.380 nan 0.000 0.507 198 K N 1.571 121.973 120.400 0.003 0.000 2.412 198 K HA -0.017 4.302 4.320 -0.001 0.000 0.281 198 K C 0.284 176.898 176.600 0.023 0.000 1.027 198 K CA -0.242 56.052 56.287 0.011 0.000 0.989 198 K CB 0.631 33.139 32.500 0.013 0.000 0.935 198 K HN -0.141 nan 8.250 nan 0.000 0.475 199 Q N 3.298 123.112 119.800 0.023 0.000 2.304 199 Q HA -0.008 4.331 4.340 -0.001 0.000 0.301 199 Q C -0.459 175.568 176.000 0.044 0.000 1.063 199 Q CA 0.614 56.435 55.803 0.031 0.000 0.947 199 Q CB 0.430 29.183 28.738 0.026 0.000 1.201 199 Q HN 0.630 nan 8.270 nan 0.000 0.389 200 I N 2.263 122.870 120.570 0.062 0.000 2.472 200 I HA 0.191 4.360 4.170 -0.001 0.000 0.290 200 I C -0.348 175.821 176.117 0.087 0.000 1.016 200 I CA -0.301 61.055 61.300 0.094 0.000 1.348 200 I CB 0.944 39.034 38.000 0.150 0.000 1.417 200 I HN 0.821 nan 8.210 nan 0.000 0.521 201 S N 5.122 120.860 115.700 0.064 0.000 2.423 201 S HA 0.152 4.622 4.470 -0.001 0.000 0.302 201 S C 0.277 174.919 174.600 0.070 0.000 1.143 201 S CA -0.006 58.213 58.200 0.032 0.000 1.080 201 S CB -0.286 62.897 63.200 -0.028 0.000 1.081 201 S HN 1.006 nan 8.310 nan 0.000 0.522 202 S N 2.399 118.153 115.700 0.089 0.000 3.272 202 S HA -0.245 4.224 4.470 -0.001 0.000 0.355 202 S C -0.092 174.657 174.600 0.248 0.000 0.875 202 S CA 0.047 58.318 58.200 0.118 0.000 1.357 202 S CB -1.929 61.317 63.200 0.076 0.000 1.069 202 S HN 1.054 nan 8.310 nan 0.000 0.561 203 I N 2.838 123.560 120.570 0.253 0.000 2.441 203 I HA 0.294 4.464 4.170 -0.001 0.000 0.287 203 I C 1.055 177.242 176.117 0.117 0.000 1.049 203 I CA 0.017 61.490 61.300 0.287 0.000 1.381 203 I CB 1.177 39.223 38.000 0.078 0.000 1.409 203 I HN 0.815 nan 8.210 nan 0.000 0.523 204 T N 8.069 122.668 114.554 0.076 0.000 2.898 204 T HA 0.260 4.609 4.350 -0.001 0.000 0.301 204 T C -1.214 173.454 174.700 -0.053 0.000 1.049 204 T CA -1.323 60.795 62.100 0.030 0.000 1.095 204 T CB 1.105 70.012 68.868 0.065 0.000 0.976 204 T HN 0.567 nan 8.240 nan 0.000 0.539 205 P HA -0.053 nan 4.420 nan 0.000 0.225 205 P C 0.673 177.947 177.300 -0.043 0.000 1.148 205 P CA 0.852 63.935 63.100 -0.028 0.000 0.779 205 P CB -0.048 31.649 31.700 -0.004 0.000 0.780 206 D N -1.357 119.013 120.400 -0.051 0.000 2.378 206 D HA -0.045 4.594 4.640 -0.001 0.000 0.227 206 D C 0.722 176.970 176.300 -0.086 0.000 1.012 206 D CA 0.636 54.607 54.000 -0.048 0.000 0.905 206 D CB -0.436 40.344 40.800 -0.032 0.000 0.895 206 D HN 0.161 nan 8.370 nan 0.000 0.532 207 M N 0.124 119.637 119.600 -0.144 0.000 2.598 207 M HA 0.436 4.916 4.480 -0.001 0.000 0.317 207 M C -0.433 175.786 176.300 -0.136 0.000 1.179 207 M CA -0.569 54.620 55.300 -0.185 0.000 0.936 207 M CB 2.523 34.907 32.600 -0.359 0.000 1.713 207 M HN -0.079 nan 8.290 nan 0.000 0.460 208 E N 2.060 122.185 120.200 -0.125 0.000 2.256 208 E HA 0.570 4.920 4.350 -0.001 0.000 0.268 208 E C -1.702 174.839 176.600 -0.098 0.000 0.877 208 E CA -0.526 55.811 56.400 -0.106 0.000 0.757 208 E CB 2.163 31.790 29.700 -0.122 0.000 1.183 208 E HN 0.673 nan 8.360 nan 0.000 0.418 209 I N 3.709 124.235 120.570 -0.072 0.000 2.315 209 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 209 I C 0.446 176.527 176.117 -0.059 0.000 1.006 209 I CA 0.020 61.286 61.300 -0.055 0.000 1.265 209 I CB 1.692 39.672 38.000 -0.033 0.000 1.387 209 I HN 0.562 nan 8.210 nan 0.000 0.475 210 T N 3.084 117.596 114.554 -0.069 0.000 2.626 210 T HA 0.468 4.818 4.350 -0.001 0.000 0.285 210 T C -0.981 173.668 174.700 -0.085 0.000 1.194 210 T CA -0.225 61.832 62.100 -0.073 0.000 1.112 210 T CB 1.817 70.633 68.868 -0.087 0.000 1.714 210 T HN 0.629 nan 8.240 nan 0.000 0.457 211 T N 0.103 114.599 114.554 -0.096 0.000 2.769 211 T HA 0.614 4.964 4.350 -0.001 0.000 0.306 211 T C -1.633 172.969 174.700 -0.164 0.000 1.400 211 T CA -0.608 61.416 62.100 -0.127 0.000 1.007 211 T CB 0.966 69.781 68.868 -0.088 0.000 1.392 211 T HN 0.535 nan 8.240 nan 0.000 0.500 212 I N 4.516 124.931 120.570 -0.259 0.000 2.307 212 I HA 0.320 4.489 4.170 -0.001 0.000 0.287 212 I C -1.950 174.050 176.117 -0.196 0.000 1.054 212 I CA -2.209 58.843 61.300 -0.414 0.000 1.218 212 I CB 1.514 39.091 38.000 -0.705 0.000 1.398 212 I HN 0.424 nan 8.210 nan 0.000 0.475 213 P HA -0.018 nan 4.420 nan 0.000 0.267 213 P C -0.850 176.519 177.300 0.114 0.000 1.200 213 P CA -0.254 62.864 63.100 0.030 0.000 0.772 213 P CB 0.546 32.275 31.700 0.049 0.000 0.855 214 K N 1.537 121.978 120.400 0.069 0.000 2.295 214 K HA 0.630 4.949 4.320 -0.001 0.000 0.270 214 K C 0.433 177.119 176.600 0.142 0.000 1.011 214 K CA -0.123 56.226 56.287 0.103 0.000 0.953 214 K CB 0.372 32.891 32.500 0.033 0.000 0.956 214 K HN 0.752 nan 8.250 nan 0.000 0.477 215 G N 0.971 109.893 108.800 0.202 0.000 2.336 215 G HA2 0.159 4.119 3.960 -0.001 0.000 0.286 215 G HA3 0.159 4.119 3.960 -0.001 0.000 0.286 215 G C -1.478 173.496 174.900 0.125 0.000 1.269 215 G CA -1.147 43.999 45.100 0.077 0.000 0.873 215 G HN 0.484 nan 8.290 nan 0.000 0.494 216 R N -0.061 120.421 120.500 -0.030 0.000 2.221 216 R HA 0.516 4.856 4.340 -0.001 0.000 0.327 216 R C -1.384 174.864 176.300 -0.086 0.000 1.033 216 R CA -0.168 55.938 56.100 0.011 0.000 0.887 216 R CB 0.879 31.167 30.300 -0.020 0.000 1.057 216 R HN 0.473 nan 8.270 nan 0.000 0.455 217 Y N 0.066 120.374 120.300 0.014 0.000 2.446 217 Y HA 0.394 4.943 4.550 -0.001 0.000 0.345 217 Y C 0.118 176.038 175.900 0.034 0.000 0.984 217 Y CA -0.823 57.291 58.100 0.024 0.000 1.058 217 Y CB 2.178 40.652 38.460 0.023 0.000 1.220 217 Y HN 0.594 nan 8.280 nan 0.000 0.455 218 A N 2.760 125.683 122.820 0.172 0.000 2.269 218 A HA 0.653 4.973 4.320 -0.001 0.000 0.302 218 A C -0.797 176.862 177.584 0.125 0.000 1.266 218 A CA -0.320 51.762 52.037 0.075 0.000 0.894 218 A CB -0.519 18.510 19.000 0.048 0.000 1.147 218 A HN 0.815 nan 8.150 nan 0.000 0.537 219 C N 1.585 120.953 119.300 0.113 0.000 2.848 219 C HA 0.878 5.337 4.460 -0.001 0.000 0.317 219 C C -0.182 174.924 174.990 0.194 0.000 1.260 219 C CA -0.642 58.492 59.018 0.193 0.000 1.656 219 C CB 1.147 29.052 27.740 0.273 0.000 2.174 219 C HN 0.898 nan 8.230 nan 0.000 0.479 220 I N 0.980 121.694 120.570 0.239 0.000 2.743 220 I HA 0.657 4.826 4.170 -0.001 0.000 0.292 220 I C -0.973 175.269 176.117 0.209 0.000 1.343 220 I CA 0.054 61.495 61.300 0.234 0.000 1.038 220 I CB 1.438 39.519 38.000 0.135 0.000 1.311 220 I HN 0.915 nan 8.210 nan 0.000 0.426 221 A N 5.705 128.600 122.820 0.126 0.000 2.454 221 A HA 0.993 5.313 4.320 -0.001 0.000 0.302 221 A C -1.710 175.925 177.584 0.086 0.000 1.079 221 A CA -0.360 51.585 52.037 -0.153 0.000 0.731 221 A CB 1.496 19.964 19.000 -0.886 0.000 1.299 221 A HN 1.069 nan 8.150 nan 0.000 0.413 222 Y N -1.593 118.673 120.300 -0.057 0.000 2.774 222 Y HA 0.477 5.026 4.550 -0.001 0.000 0.346 222 Y C -1.063 174.899 175.900 0.104 0.000 1.222 222 Y CA -1.296 56.810 58.100 0.010 0.000 1.088 222 Y CB 0.389 38.839 38.460 -0.018 0.000 1.354 222 Y HN 0.612 nan 8.280 nan 0.000 0.455 223 N N 1.270 120.142 118.700 0.287 0.000 2.472 223 N HA 0.330 5.069 4.740 -0.001 0.000 0.277 223 N C -1.309 174.483 175.510 0.470 0.000 1.081 223 N CA -0.687 52.522 53.050 0.264 0.000 0.973 223 N CB 1.010 39.636 38.487 0.233 0.000 1.105 223 N HN 0.523 nan 8.380 nan 0.000 0.470 224 F N 2.784 122.873 119.950 0.232 0.000 2.563 224 F HA 0.164 4.690 4.527 -0.001 0.000 0.363 224 F C 0.478 176.418 175.800 0.234 0.000 1.123 224 F CA 0.239 58.427 58.000 0.313 0.000 1.307 224 F CB 0.400 39.505 39.000 0.175 0.000 1.115 224 F HN 0.446 nan 8.300 nan 0.000 0.592 225 S N 4.763 119.771 115.700 -1.154 0.000 2.558 225 S HA 0.392 4.862 4.470 -0.001 0.000 0.277 225 S C -2.653 171.287 174.600 -1.100 0.000 1.143 225 S CA -1.064 56.525 58.200 -1.019 0.000 0.865 225 S CB 1.691 64.538 63.200 -0.589 0.000 1.102 225 S HN 0.295 nan 8.310 nan 0.000 0.454 226 P HA -0.096 nan 4.420 nan 0.000 0.215 226 P C 1.184 178.436 177.300 -0.080 0.000 1.157 226 P CA 1.579 64.521 63.100 -0.263 0.000 0.874 226 P CB 0.034 31.665 31.700 -0.116 0.000 0.790 227 E N -1.694 118.445 120.200 -0.102 0.000 2.077 227 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 227 E C 2.045 178.713 176.600 0.115 0.000 0.989 227 E CA 0.950 57.366 56.400 0.028 0.000 0.800 227 E CB -0.552 29.144 29.700 -0.007 0.000 0.746 227 E HN 0.533 nan 8.360 nan 0.000 0.452 228 H N -1.119 117.884 119.070 -0.110 0.000 2.389 228 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 228 H C 1.956 177.095 175.328 -0.315 0.000 1.081 228 H CA 1.006 56.924 56.048 -0.216 0.000 1.345 228 H CB 0.008 29.681 29.762 -0.148 0.000 1.393 228 H HN 0.182 nan 8.280 nan 0.000 0.520 229 Y N 0.722 121.006 120.300 -0.026 0.000 2.097 229 Y HA -0.338 4.211 4.550 -0.001 0.000 0.282 229 Y C 2.387 178.347 175.900 0.099 0.000 1.152 229 Y CA 1.814 60.002 58.100 0.146 0.000 1.136 229 Y CB -0.657 37.993 38.460 0.315 0.000 0.975 229 Y HN 0.129 nan 8.280 nan 0.000 0.498 230 F N -0.523 119.478 119.950 0.086 0.000 2.075 230 F HA -0.240 4.287 4.527 -0.001 0.000 0.297 230 F C 2.233 177.984 175.800 -0.081 0.000 1.113 230 F CA 1.427 59.429 58.000 0.003 0.000 1.218 230 F CB -0.515 38.511 39.000 0.043 0.000 0.984 230 F HN 0.198 nan 8.300 nan 0.000 0.472 231 L N 1.356 122.506 121.223 -0.121 0.000 1.990 231 L HA -0.293 4.047 4.340 -0.001 0.000 0.213 231 L C 1.985 178.666 176.870 -0.315 0.000 1.072 231 L CA 2.036 56.730 54.840 -0.243 0.000 0.755 231 L CB -1.272 40.716 42.059 -0.118 0.000 0.889 231 L HN 0.144 nan 8.230 nan 0.000 0.432 232 N N -0.467 118.003 118.700 -0.384 0.000 2.309 232 N HA -0.152 4.587 4.740 -0.001 0.000 0.182 232 N C 1.819 177.190 175.510 -0.231 0.000 1.018 232 N CA 1.469 54.292 53.050 -0.378 0.000 0.876 232 N CB -0.342 37.715 38.487 -0.716 0.000 0.972 232 N HN 0.371 nan 8.380 nan 0.000 0.434 233 L N 1.792 122.860 121.223 -0.259 0.000 2.056 233 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 233 L C 2.032 178.831 176.870 -0.119 0.000 1.078 233 L CA 1.670 56.426 54.840 -0.139 0.000 0.749 233 L CB -0.632 41.313 42.059 -0.190 0.000 0.901 233 L HN -0.031 nan 8.230 nan 0.000 0.433 234 Q N 0.216 119.850 119.800 -0.276 0.000 2.170 234 Q HA -0.217 4.122 4.340 -0.001 0.000 0.203 234 Q C 2.255 178.191 176.000 -0.106 0.000 0.976 234 Q CA 1.580 57.240 55.803 -0.239 0.000 0.858 234 Q CB -0.313 28.177 28.738 -0.412 0.000 0.907 234 Q HN 0.598 nan 8.270 nan 0.000 0.433 235 K N 0.144 120.480 120.400 -0.107 0.000 2.057 235 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 235 K C 2.099 178.731 176.600 0.052 0.000 1.049 235 K CA 0.695 56.959 56.287 -0.038 0.000 0.931 235 K CB -0.164 32.289 32.500 -0.077 0.000 0.714 235 K HN 0.032 nan 8.250 nan 0.000 0.440 236 L N 1.494 122.753 121.223 0.060 0.000 2.017 236 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 236 L C 1.919 178.950 176.870 0.268 0.000 1.073 236 L CA 1.517 56.448 54.840 0.152 0.000 0.745 236 L CB -0.219 41.943 42.059 0.172 0.000 0.894 236 L HN 0.144 nan 8.230 nan 0.000 0.432 237 I N -0.537 120.179 120.570 0.243 0.000 2.163 237 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 237 I C 2.554 178.804 176.117 0.221 0.000 1.085 237 I CA 1.734 63.208 61.300 0.289 0.000 1.347 237 I CB -0.441 37.604 38.000 0.076 0.000 1.044 237 I HN 0.311 nan 8.210 nan 0.000 0.408 238 K N 0.430 120.907 120.400 0.128 0.000 2.057 238 K HA -0.252 4.068 4.320 -0.001 0.000 0.206 238 K C 2.394 179.056 176.600 0.104 0.000 1.050 238 K CA 1.419 57.758 56.287 0.086 0.000 0.935 238 K CB -0.303 32.221 32.500 0.040 0.000 0.715 238 K HN 0.201 nan 8.250 nan 0.000 0.439 239 Y N 1.321 121.638 120.300 0.029 0.000 2.128 239 Y HA -0.238 4.312 4.550 -0.001 0.000 0.284 239 Y C 1.796 177.710 175.900 0.022 0.000 1.154 239 Y CA 1.933 60.042 58.100 0.014 0.000 1.149 239 Y CB -0.081 38.384 38.460 0.008 0.000 0.976 239 Y HN 0.028 nan 8.280 nan 0.000 0.505 240 I N -0.316 120.383 120.570 0.214 0.000 2.252 240 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 240 I C 2.631 178.764 176.117 0.027 0.000 1.102 240 I CA 1.192 62.552 61.300 0.100 0.000 1.385 240 I CB -0.634 37.415 38.000 0.081 0.000 1.064 240 I HN 0.321 nan 8.210 nan 0.000 0.414 241 A N 0.326 123.191 122.820 0.075 0.000 1.873 241 A HA -0.225 4.095 4.320 -0.001 0.000 0.215 241 A C 1.972 179.541 177.584 -0.025 0.000 1.186 241 A CA 1.939 54.000 52.037 0.040 0.000 0.616 241 A CB -0.644 18.393 19.000 0.061 0.000 0.823 241 A HN 0.313 nan 8.150 nan 0.000 0.442 242 D N 0.059 120.425 120.400 -0.058 0.000 2.116 242 D HA -0.159 4.481 4.640 -0.001 0.000 0.193 242 D C 1.669 177.892 176.300 -0.130 0.000 0.998 242 D CA 1.513 55.454 54.000 -0.098 0.000 0.836 242 D CB -0.223 40.498 40.800 -0.132 0.000 0.951 242 D HN 0.543 nan 8.370 nan 0.000 0.449 243 R N 0.680 121.064 120.500 -0.193 0.000 2.480 243 R HA 0.171 4.511 4.340 -0.001 0.000 0.277 243 R C 0.054 176.292 176.300 -0.103 0.000 1.008 243 R CA -0.128 55.870 56.100 -0.170 0.000 1.090 243 R CB -0.591 29.555 30.300 -0.257 0.000 1.234 243 R HN 0.181 nan 8.270 nan 0.000 0.549 244 Q N 1.082 120.839 119.800 -0.072 0.000 2.411 244 Q HA -0.165 4.174 4.340 -0.001 0.000 0.305 244 Q C -0.559 175.415 176.000 -0.045 0.000 1.273 244 Q CA 0.474 56.251 55.803 -0.042 0.000 0.895 244 Q CB -1.406 27.311 28.738 -0.035 0.000 1.198 244 Q HN 0.458 nan 8.270 nan 0.000 0.470 245 L N -0.271 120.919 121.223 -0.054 0.000 2.452 245 L HA 0.246 4.586 4.340 -0.001 0.000 0.267 245 L C 0.941 177.768 176.870 -0.072 0.000 1.188 245 L CA 0.236 55.043 54.840 -0.055 0.000 0.821 245 L CB 0.819 42.854 42.059 -0.040 0.000 1.102 245 L HN 0.063 nan 8.230 nan 0.000 0.470 246 T N 2.083 116.590 114.554 -0.078 0.000 2.758 246 T HA 0.464 4.814 4.350 -0.001 0.000 0.285 246 T C -0.460 174.159 174.700 -0.136 0.000 0.981 246 T CA -0.787 61.259 62.100 -0.089 0.000 0.965 246 T CB 0.802 69.635 68.868 -0.058 0.000 0.927 246 T HN 0.378 nan 8.240 nan 0.000 0.448 247 V N 4.464 124.262 119.914 -0.192 0.000 2.546 247 V HA 0.659 4.779 4.120 -0.001 0.000 0.284 247 V C 0.639 176.649 176.094 -0.141 0.000 1.050 247 V CA -0.399 61.754 62.300 -0.244 0.000 0.981 247 V CB 0.904 32.451 31.823 -0.459 0.000 0.990 247 V HN 0.818 nan 8.190 nan 0.000 0.474 248 V N 1.462 121.298 119.914 -0.131 0.000 2.838 248 V HA 0.733 4.853 4.120 -0.001 0.000 0.363 248 V C 0.164 176.229 176.094 -0.049 0.000 1.324 248 V CA 0.577 62.829 62.300 -0.081 0.000 1.220 248 V CB -1.192 30.581 31.823 -0.084 0.000 1.328 248 V HN 1.541 nan 8.190 nan 0.000 0.595 249 S N -1.833 113.848 115.700 -0.033 0.000 2.643 249 S HA 0.487 4.957 4.470 -0.001 0.000 0.266 249 S C -1.410 173.183 174.600 -0.011 0.000 1.130 249 S CA -0.673 57.543 58.200 0.027 0.000 0.817 249 S CB 1.737 65.033 63.200 0.159 0.000 1.107 249 S HN 0.167 nan 8.310 nan 0.000 0.471 250 D N 0.333 120.677 120.400 -0.095 0.000 2.384 250 D HA 0.460 5.100 4.640 -0.001 0.000 0.244 250 D C -0.104 176.021 176.300 -0.291 0.000 1.251 250 D CA -0.188 53.703 54.000 -0.180 0.000 0.961 250 D CB 0.812 41.438 40.800 -0.291 0.000 1.116 250 D HN 0.485 nan 8.370 nan 0.000 0.484 251 V N 1.582 121.263 119.914 -0.387 0.000 2.530 251 V HA 0.091 4.210 4.120 -0.001 0.000 0.282 251 V C -0.480 175.349 176.094 -0.443 0.000 1.048 251 V CA -0.136 61.917 62.300 -0.411 0.000 0.997 251 V CB 0.002 31.280 31.823 -0.908 0.000 0.987 251 V HN 0.314 nan 8.190 nan 0.000 0.477 252 Y N 2.775 123.078 120.300 0.005 0.000 2.342 252 Y HA 0.514 5.064 4.550 -0.001 0.000 0.334 252 Y C 0.393 176.399 175.900 0.177 0.000 1.067 252 Y CA -0.523 57.660 58.100 0.137 0.000 1.128 252 Y CB 1.387 39.936 38.460 0.149 0.000 1.200 252 Y HN 0.616 nan 8.280 nan 0.000 0.464 253 E N 3.807 124.238 120.200 0.384 0.000 2.216 253 E HA 0.526 4.876 4.350 -0.001 0.000 0.260 253 E C -2.051 174.653 176.600 0.173 0.000 0.880 253 E CA -0.681 55.894 56.400 0.291 0.000 0.765 253 E CB 0.800 30.716 29.700 0.359 0.000 1.174 253 E HN 0.568 nan 8.360 nan 0.000 0.417 254 L N 5.327 126.629 121.223 0.131 0.000 2.341 254 L HA 0.562 4.901 4.340 -0.001 0.000 0.278 254 L C -0.525 176.344 176.870 -0.001 0.000 1.005 254 L CA -0.410 54.449 54.840 0.032 0.000 0.818 254 L CB 1.671 43.776 42.059 0.077 0.000 1.259 254 L HN 0.553 nan 8.230 nan 0.000 0.418 255 I N 4.197 124.748 120.570 -0.031 0.000 2.498 255 I HA 0.549 4.718 4.170 -0.001 0.000 0.290 255 I C -0.957 175.179 176.117 0.031 0.000 1.032 255 I CA -0.559 60.721 61.300 -0.033 0.000 1.073 255 I CB 2.355 40.276 38.000 -0.130 0.000 1.251 255 I HN 0.512 nan 8.210 nan 0.000 0.426 256 I N 8.160 128.758 120.570 0.047 0.000 2.569 256 I HA 0.491 4.660 4.170 -0.001 0.000 0.290 256 I C -2.468 173.642 176.117 -0.012 0.000 1.088 256 I CA -2.194 59.143 61.300 0.061 0.000 1.047 256 I CB 2.964 40.994 38.000 0.050 0.000 1.237 256 I HN 0.284 nan 8.210 nan 0.000 0.421 257 P HA 0.127 nan 4.420 nan 0.000 0.269 257 P C 0.437 177.462 177.300 -0.458 0.000 1.209 257 P CA 0.120 62.870 63.100 -0.583 0.000 0.776 257 P CB 1.240 32.344 31.700 -0.992 0.000 0.876 258 I N 1.032 121.318 120.570 -0.473 0.000 3.059 258 I HA -0.050 4.120 4.170 -0.001 0.000 0.270 258 I C 0.809 176.841 176.117 -0.141 0.000 1.238 258 I CA 0.748 61.916 61.300 -0.220 0.000 1.478 258 I CB -0.382 37.548 38.000 -0.116 0.000 1.097 258 I HN 0.603 nan 8.210 nan 0.000 0.455 259 H N -3.256 115.630 119.070 -0.307 0.000 3.003 259 H HA 0.314 4.869 4.556 -0.001 0.000 0.327 259 H C -1.479 173.650 175.328 -0.332 0.000 1.353 259 H CA -1.045 54.902 56.048 -0.167 0.000 1.142 259 H CB 0.394 30.104 29.762 -0.088 0.000 1.864 259 H HN -0.082 nan 8.280 nan 0.000 0.529 260 Y N 0.356 120.719 120.300 0.105 0.000 2.699 260 Y HA 0.395 4.945 4.550 -0.001 0.000 0.282 260 Y C 0.578 176.554 175.900 0.126 0.000 1.058 260 Y CA -0.474 57.652 58.100 0.043 0.000 1.194 260 Y CB 0.844 39.301 38.460 -0.005 0.000 1.193 260 Y HN 0.652 nan 8.280 nan 0.000 0.562 261 S N 1.669 117.615 115.700 0.411 0.000 2.452 261 S HA 0.258 4.728 4.470 -0.001 0.000 0.284 261 S C -1.729 172.955 174.600 0.140 0.000 1.171 261 S CA -1.348 56.956 58.200 0.173 0.000 1.064 261 S CB 0.945 64.127 63.200 -0.029 0.000 0.967 261 S HN 0.130 nan 8.310 nan 0.000 0.484 262 P HA 0.035 nan 4.420 nan 0.000 0.230 262 P C 0.472 177.795 177.300 0.038 0.000 1.158 262 P CA 0.770 63.905 63.100 0.059 0.000 0.769 262 P CB 0.210 31.936 31.700 0.043 0.000 0.807 263 K N -0.218 120.193 120.400 0.017 0.000 2.063 263 K HA 0.104 4.424 4.320 -0.001 0.000 0.204 263 K C 1.377 177.966 176.600 -0.019 0.000 1.039 263 K CA 0.670 56.953 56.287 -0.007 0.000 0.957 263 K CB -0.647 31.838 32.500 -0.025 0.000 0.764 263 K HN -0.065 nan 8.250 nan 0.000 0.447 264 K N 2.478 122.835 120.400 -0.073 0.000 2.336 264 K HA -0.034 4.285 4.320 -0.001 0.000 0.262 264 K C -0.069 176.542 176.600 0.018 0.000 0.992 264 K CA -0.060 56.160 56.287 -0.112 0.000 0.927 264 K CB -0.197 32.071 32.500 -0.387 0.000 0.956 264 K HN 0.314 nan 8.250 nan 0.000 0.495 265 Q N 1.297 121.118 119.800 0.034 0.000 2.300 265 Q HA 0.010 4.350 4.340 -0.001 0.000 0.280 265 Q C 0.151 176.255 176.000 0.173 0.000 1.033 265 Q CA 0.134 55.986 55.803 0.081 0.000 0.903 265 Q CB 0.388 29.160 28.738 0.056 0.000 1.195 265 Q HN 0.782 nan 8.270 nan 0.000 0.386 266 E N 3.212 123.464 120.200 0.087 0.000 2.415 266 E HA 0.009 4.359 4.350 -0.001 0.000 0.262 266 E C -0.795 175.744 176.600 -0.101 0.000 1.038 266 E CA -0.061 56.285 56.400 -0.091 0.000 0.921 266 E CB 0.808 30.453 29.700 -0.092 0.000 0.950 266 E HN 0.599 nan 8.360 nan 0.000 0.438 267 E N 2.501 122.454 120.200 -0.412 0.000 2.335 267 E HA 0.287 4.636 4.350 -0.001 0.000 0.280 267 E C -1.944 174.361 176.600 -0.490 0.000 0.918 267 E CA -0.652 55.625 56.400 -0.205 0.000 0.765 267 E CB 1.210 30.890 29.700 -0.034 0.000 1.218 267 E HN 0.541 nan 8.360 nan 0.000 0.425 268 Y N 1.091 121.356 120.300 -0.059 0.000 2.536 268 Y HA 0.539 5.089 4.550 -0.001 0.000 0.347 268 Y C -0.142 175.732 175.900 -0.043 0.000 1.000 268 Y CA -1.068 56.969 58.100 -0.106 0.000 1.051 268 Y CB 1.575 39.939 38.460 -0.160 0.000 1.259 268 Y HN 0.414 nan 8.280 nan 0.000 0.468 269 R N 1.045 121.580 120.500 0.058 0.000 2.393 269 R HA 0.771 5.110 4.340 -0.001 0.000 0.310 269 R C -2.108 174.136 176.300 -0.093 0.000 0.968 269 R CA -0.604 55.475 56.100 -0.036 0.000 0.867 269 R CB 0.858 31.122 30.300 -0.062 0.000 1.124 269 R HN 0.525 nan 8.270 nan 0.000 0.450 270 V N 3.784 123.535 119.914 -0.272 0.000 2.628 270 V HA 0.539 4.658 4.120 -0.001 0.000 0.306 270 V C -0.501 175.368 176.094 -0.374 0.000 1.045 270 V CA -0.771 61.336 62.300 -0.322 0.000 0.905 270 V CB 1.765 33.309 31.823 -0.463 0.000 0.997 270 V HN 0.849 nan 8.190 nan 0.000 0.436 271 E N 3.583 123.700 120.200 -0.140 0.000 2.263 271 E HA 0.586 4.935 4.350 -0.001 0.000 0.268 271 E C -1.581 175.080 176.600 0.101 0.000 0.884 271 E CA -0.647 55.721 56.400 -0.054 0.000 0.766 271 E CB 1.871 31.536 29.700 -0.057 0.000 1.196 271 E HN 0.662 nan 8.360 nan 0.000 0.416 272 M N 3.331 123.034 119.600 0.172 0.000 2.364 272 M HA 0.463 4.942 4.480 -0.001 0.000 0.334 272 M C -1.047 175.385 176.300 0.220 0.000 1.107 272 M CA -0.590 54.845 55.300 0.226 0.000 0.988 272 M CB 1.939 34.694 32.600 0.257 0.000 1.673 272 M HN 0.257 nan 8.290 nan 0.000 0.441 273 K N 2.929 123.482 120.400 0.254 0.000 2.464 273 K HA 0.683 5.002 4.320 -0.001 0.000 0.253 273 K C -1.531 175.317 176.600 0.413 0.000 0.933 273 K CA -0.707 55.759 56.287 0.299 0.000 0.801 273 K CB 2.942 35.548 32.500 0.177 0.000 1.271 273 K HN 0.464 nan 8.250 nan 0.000 0.430 274 I N 2.030 122.833 120.570 0.389 0.000 2.534 274 I HA 0.321 4.491 4.170 -0.001 0.000 0.288 274 I C -0.944 175.209 176.117 0.060 0.000 1.077 274 I CA -0.705 60.740 61.300 0.242 0.000 1.051 274 I CB 1.833 39.870 38.000 0.060 0.000 1.234 274 I HN 0.658 nan 8.210 nan 0.000 0.425 275 R N 7.388 127.771 120.500 -0.196 0.000 2.438 275 R HA 0.585 4.925 4.340 -0.001 0.000 0.287 275 R C -0.709 175.391 176.300 -0.333 0.000 1.077 275 R CA -0.240 55.463 56.100 -0.663 0.000 1.034 275 R CB 0.761 30.588 30.300 -0.789 0.000 0.993 275 R HN 0.653 nan 8.270 nan 0.000 0.459 276 I N 0.505 120.902 120.570 -0.289 0.000 2.785 276 I HA 0.616 4.786 4.170 -0.001 0.000 0.302 276 I C -0.016 176.018 176.117 -0.139 0.000 1.069 276 I CA -1.257 59.941 61.300 -0.171 0.000 1.045 276 I CB 2.014 39.954 38.000 -0.100 0.000 1.236 276 I HN 0.638 nan 8.210 nan 0.000 0.429 277 A N 0.000 122.760 122.820 -0.100 0.000 2.254 277 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 277 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 277 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486