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 1vr1_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFA KHERFLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDACEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGCRDGKY GFYTHVFRLK KWIQKVID 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.163 176.117 0.077 0.000 1.063 16 I CA 0.000 61.352 61.300 0.086 0.000 1.566 16 I CB 0.000 38.033 38.000 0.055 0.000 1.214 17 V N 5.391 125.353 119.914 0.081 0.000 2.427 17 V HA 0.476 4.534 4.120 -0.105 0.000 0.286 17 V C 0.725 176.862 176.094 0.072 0.000 1.034 17 V CA -0.400 61.943 62.300 0.071 0.000 0.893 17 V CB 1.321 33.185 31.823 0.070 0.000 0.982 17 V HN 0.858 nan 8.190 nan 0.000 0.452 18 E N 1.495 121.730 120.200 0.058 0.000 2.513 18 E HA -0.170 4.117 4.350 -0.105 0.000 0.257 18 E C 0.516 177.150 176.600 0.057 0.000 1.098 18 E CA 0.974 57.406 56.400 0.054 0.000 0.752 18 E CB -1.185 28.551 29.700 0.060 0.000 1.324 18 E HN 1.028 nan 8.360 nan 0.000 0.403 19 G N -0.069 108.759 108.800 0.048 0.000 2.828 19 G HA2 0.734 4.632 3.960 -0.105 0.000 0.244 19 G HA3 0.734 4.632 3.960 -0.105 0.000 0.244 19 G C -0.085 174.828 174.900 0.021 0.000 1.365 19 G CA 0.353 45.476 45.100 0.038 0.000 1.041 19 G HN 0.391 nan 8.290 nan 0.000 0.560 20 S N -1.294 114.409 115.700 0.006 0.000 2.638 20 S HA 0.483 4.890 4.470 -0.105 0.000 0.274 20 S C -1.663 172.926 174.600 -0.019 0.000 1.157 20 S CA -0.828 57.371 58.200 -0.000 0.000 0.826 20 S CB 1.906 65.110 63.200 0.007 0.000 1.139 20 S HN 0.363 nan 8.310 nan 0.000 0.474 21 D N 1.755 122.146 120.400 -0.014 0.000 2.455 21 D HA 0.503 5.080 4.640 -0.105 0.000 0.241 21 D C 0.598 176.889 176.300 -0.015 0.000 1.138 21 D CA 0.451 54.436 54.000 -0.025 0.000 0.877 21 D CB 0.885 41.689 40.800 0.007 0.000 1.187 21 D HN 0.865 nan 8.370 nan 0.000 0.451 22 A N 2.707 125.506 122.820 -0.035 0.000 2.386 22 A HA 0.193 4.450 4.320 -0.105 0.000 0.248 22 A C 0.496 178.124 177.584 0.073 0.000 1.082 22 A CA -0.378 51.647 52.037 -0.020 0.000 0.789 22 A CB 0.276 19.232 19.000 -0.073 0.000 1.025 22 A HN 0.542 nan 8.150 nan 0.000 0.490 23 E N 0.601 120.803 120.200 0.005 0.000 2.374 23 E HA 0.238 4.525 4.350 -0.105 0.000 0.260 23 E C -0.209 176.352 176.600 -0.065 0.000 1.101 23 E CA -0.665 55.725 56.400 -0.017 0.000 0.907 23 E CB 0.520 30.193 29.700 -0.045 0.000 1.014 23 E HN 0.459 nan 8.360 nan 0.000 0.427 24 I N 1.765 122.246 120.570 -0.148 0.000 2.775 24 I HA -0.059 4.048 4.170 -0.105 0.000 0.290 24 I C 1.581 177.637 176.117 -0.101 0.000 1.203 24 I CA 1.057 62.232 61.300 -0.208 0.000 1.433 24 I CB -0.611 37.289 38.000 -0.167 0.000 1.354 24 I HN 0.931 nan 8.210 nan 0.000 0.579 25 G N 5.309 114.071 108.800 -0.062 0.000 2.166 25 G HA2 -0.356 3.542 3.960 -0.105 0.000 0.260 25 G HA3 -0.356 3.542 3.960 -0.105 0.000 0.260 25 G C 1.001 175.742 174.900 -0.266 0.000 0.986 25 G CA 0.682 45.706 45.100 -0.127 0.000 0.683 25 G HN 0.643 nan 8.290 nan 0.000 0.527 26 M N 0.026 119.469 119.600 -0.262 0.000 2.394 26 M HA 0.203 4.620 4.480 -0.105 0.000 0.264 26 M C 1.416 177.348 176.300 -0.613 0.000 1.073 26 M CA 1.829 56.920 55.300 -0.348 0.000 1.111 26 M CB 0.256 32.716 32.600 -0.233 0.000 1.401 26 M HN 0.398 nan 8.290 nan 0.000 0.448 27 S N 0.495 115.785 115.700 -0.683 0.000 2.359 27 S HA 0.328 4.735 4.470 -0.105 0.000 0.148 27 S C -1.983 171.957 174.600 -1.100 0.000 1.610 27 S CA -1.222 56.304 58.200 -1.122 0.000 1.274 27 S CB 0.558 63.382 63.200 -0.627 0.000 1.380 27 S HN 0.205 nan 8.310 nan 0.000 0.380 28 P HA 0.028 nan 4.420 nan 0.000 0.234 28 P C 0.732 177.838 177.300 -0.324 0.000 1.167 28 P CA 0.412 63.188 63.100 -0.540 0.000 0.763 28 P CB -0.326 31.147 31.700 -0.378 0.000 0.835 29 W N -0.779 120.504 121.300 -0.029 0.000 3.197 29 W HA 0.392 4.995 4.660 -0.096 0.000 0.274 29 W C 0.615 177.158 176.519 0.040 0.000 1.297 29 W CA -0.674 56.668 57.345 -0.005 0.000 1.662 29 W CB -1.494 27.954 29.460 -0.021 0.000 1.106 29 W HN -0.161 nan 8.180 nan 0.000 0.663 30 Q N 2.221 122.048 119.800 0.044 0.000 2.300 30 Q HA 0.292 4.569 4.340 -0.105 0.000 0.280 30 Q C -0.767 175.377 176.000 0.240 0.000 1.033 30 Q CA 0.316 56.192 55.803 0.122 0.000 0.903 30 Q CB 0.868 29.557 28.738 -0.083 0.000 1.195 30 Q HN 0.123 nan 8.270 nan 0.000 0.386 31 V N 5.626 125.729 119.914 0.316 0.000 2.735 31 V HA 0.442 4.500 4.120 -0.105 0.000 0.310 31 V C -0.398 175.964 176.094 0.448 0.000 1.061 31 V CA -0.875 61.624 62.300 0.332 0.000 0.913 31 V CB 1.866 33.844 31.823 0.257 0.000 1.005 31 V HN 0.944 nan 8.190 nan 0.000 0.428 32 M N 5.048 124.859 119.600 0.351 0.000 2.180 32 M HA 0.569 4.986 4.480 -0.105 0.000 0.350 32 M C -1.492 174.973 176.300 0.276 0.000 1.125 32 M CA -0.515 54.970 55.300 0.308 0.000 1.031 32 M CB 1.073 33.570 32.600 -0.173 0.000 1.623 32 M HN 0.543 nan 8.290 nan 0.000 0.451 33 L N 5.653 127.076 121.223 0.334 0.000 2.290 33 L HA 0.453 4.730 4.340 -0.105 0.000 0.284 33 L C -1.162 175.895 176.870 0.312 0.000 1.078 33 L CA -0.249 54.737 54.840 0.243 0.000 0.815 33 L CB 0.746 42.891 42.059 0.142 0.000 1.162 33 L HN 0.677 nan 8.230 nan 0.000 0.435 34 F N 2.708 122.694 119.950 0.060 0.000 2.547 34 F HA 0.630 5.106 4.527 -0.085 0.000 0.316 34 F C 0.101 175.896 175.800 -0.008 0.000 1.121 34 F CA -0.746 57.275 58.000 0.035 0.000 0.911 34 F CB 1.499 40.500 39.000 0.001 0.000 1.179 34 F HN 0.463 nan 8.300 nan 0.000 0.443 35 A N 5.307 127.847 122.820 -0.466 0.000 2.454 35 A HA 0.354 4.611 4.320 -0.105 0.000 0.260 35 A C -0.517 176.887 177.584 -0.300 0.000 1.106 35 A CA -0.497 51.356 52.037 -0.305 0.000 0.780 35 A CB -0.158 18.669 19.000 -0.287 0.000 1.044 35 A HN 0.703 nan 8.150 nan 0.000 0.498 36 K N 4.209 124.551 120.400 -0.097 0.000 2.250 36 K HA 0.360 4.617 4.320 -0.105 0.000 0.280 36 K C 0.165 176.776 176.600 0.020 0.000 1.098 36 K CA -0.380 55.872 56.287 -0.059 0.000 0.916 36 K CB 0.276 32.792 32.500 0.026 0.000 1.209 36 K HN 0.902 nan 8.250 nan 0.000 0.461 37 H N 1.971 121.020 119.070 -0.036 0.000 3.327 37 H HA 0.357 4.852 4.556 -0.103 0.000 0.139 37 H C -0.575 174.728 175.328 -0.042 0.000 1.537 37 H CA -1.220 54.790 56.048 -0.064 0.000 1.647 37 H CB 0.364 30.085 29.762 -0.068 0.000 1.061 37 H HN 0.538 nan 8.280 nan 0.000 0.839 38 E N 0.592 120.769 120.200 -0.039 0.000 2.308 38 E HA 0.399 4.686 4.350 -0.105 0.000 0.275 38 E C -0.949 175.343 176.600 -0.514 0.000 0.890 38 E CA -0.958 55.143 56.400 -0.498 0.000 0.754 38 E CB 3.287 32.668 29.700 -0.532 0.000 1.207 38 E HN 0.625 nan 8.360 nan 0.000 0.426 39 R N 1.151 121.219 120.500 -0.720 0.000 2.644 39 R HA 0.251 4.528 4.340 -0.105 0.000 0.257 39 R C -1.367 174.763 176.300 -0.284 0.000 1.082 39 R CA -0.890 55.009 56.100 -0.335 0.000 0.927 39 R CB 0.574 30.795 30.300 -0.131 0.000 1.258 39 R HN 0.443 nan 8.270 nan 0.000 0.459 40 F N 4.843 124.699 119.950 -0.156 0.000 2.519 40 F HA 0.098 4.571 4.527 -0.090 0.000 0.381 40 F C 0.246 176.043 175.800 -0.006 0.000 1.076 40 F CA -0.282 57.724 58.000 0.010 0.000 1.095 40 F CB 0.313 39.354 39.000 0.069 0.000 1.046 40 F HN 0.623 nan 8.300 nan 0.000 0.559 41 L N 4.536 125.631 121.223 -0.214 0.000 2.168 41 L HA 0.075 4.352 4.340 -0.105 0.000 0.203 41 L C 0.771 177.405 176.870 -0.392 0.000 1.078 41 L CA 0.452 55.129 54.840 -0.272 0.000 0.780 41 L CB -0.214 41.780 42.059 -0.109 0.000 0.939 41 L HN 0.658 nan 8.230 nan 0.000 0.451 42 c N -2.430 115.945 118.600 -0.374 0.000 3.167 42 c HA 0.511 5.018 4.570 -0.105 0.000 0.348 42 c C 0.173 174.371 174.090 0.180 0.000 1.394 42 c CA -0.897 55.321 56.329 -0.186 0.000 1.204 42 c CB 0.775 43.236 42.510 -0.081 0.000 1.467 42 c HN 0.422 nan 8.230 nan 0.000 0.446 43 G N 0.011 108.961 108.800 0.250 0.000 2.552 43 G HA2 0.947 4.844 3.960 -0.105 0.000 0.318 43 G HA3 0.947 4.844 3.960 -0.105 0.000 0.318 43 G C -0.615 174.443 174.900 0.262 0.000 1.240 43 G CA 0.404 45.734 45.100 0.383 0.000 1.002 43 G HN 1.835 nan 8.290 nan 0.000 0.493 44 A N -1.136 121.849 122.820 0.276 0.000 2.467 44 A HA 0.853 5.110 4.320 -0.105 0.000 0.301 44 A C -0.501 177.235 177.584 0.254 0.000 1.126 44 A CA 0.220 52.397 52.037 0.233 0.000 0.632 44 A CB 0.957 20.085 19.000 0.214 0.000 1.331 44 A HN 2.192 nan 8.150 nan 0.000 0.482 45 S N -0.798 115.047 115.700 0.241 0.000 2.541 45 S HA 0.663 5.070 4.470 -0.105 0.000 0.271 45 S C -1.378 173.367 174.600 0.241 0.000 1.133 45 S CA -0.537 57.821 58.200 0.263 0.000 0.876 45 S CB 1.384 64.728 63.200 0.240 0.000 1.105 45 S HN 1.941 nan 8.310 nan 0.000 0.470 46 L N 3.359 124.740 121.223 0.263 0.000 2.260 46 L HA 0.582 4.859 4.340 -0.105 0.000 0.289 46 L C 0.481 177.456 176.870 0.176 0.000 1.057 46 L CA -0.346 54.629 54.840 0.224 0.000 0.811 46 L CB 0.474 42.660 42.059 0.212 0.000 1.184 46 L HN 0.865 nan 8.230 nan 0.000 0.429 47 I N 1.133 121.808 120.570 0.175 0.000 4.181 47 I HA 0.418 4.525 4.170 -0.105 0.000 0.331 47 I C 0.340 176.540 176.117 0.138 0.000 1.312 47 I CA 0.254 61.625 61.300 0.119 0.000 1.146 47 I CB 0.112 38.178 38.000 0.110 0.000 1.074 47 I HN 0.598 nan 8.210 nan 0.000 0.402 48 S N 0.471 116.307 115.700 0.228 0.000 2.703 48 S HA 0.188 4.595 4.470 -0.105 0.000 0.273 48 S C -0.052 174.779 174.600 0.385 0.000 1.178 48 S CA -0.000 58.374 58.200 0.291 0.000 0.838 48 S CB 0.908 64.287 63.200 0.299 0.000 1.178 48 S HN 0.259 nan 8.310 nan 0.000 0.494 49 D N -0.116 120.518 120.400 0.391 0.000 2.350 49 D HA -0.031 4.546 4.640 -0.105 0.000 0.216 49 D C 1.089 177.462 176.300 0.121 0.000 0.968 49 D CA 0.687 54.828 54.000 0.235 0.000 0.894 49 D CB -0.166 40.570 40.800 -0.106 0.000 0.909 49 D HN 0.570 nan 8.370 nan 0.000 0.520 50 R N -1.908 118.662 120.500 0.116 0.000 2.541 50 R HA 0.212 4.489 4.340 -0.105 0.000 0.332 50 R C -0.918 175.215 176.300 -0.278 0.000 0.951 50 R CA -0.448 55.591 56.100 -0.103 0.000 1.136 50 R CB 0.589 30.771 30.300 -0.197 0.000 1.449 50 R HN -0.029 nan 8.270 nan 0.000 0.531 51 W N 0.276 121.633 121.300 0.095 0.000 2.656 51 W HA 0.496 5.094 4.660 -0.104 0.000 0.327 51 W C -0.793 175.792 176.519 0.109 0.000 1.041 51 W CA -0.717 56.683 57.345 0.091 0.000 1.229 51 W CB 1.896 31.392 29.460 0.059 0.000 1.397 51 W HN -0.345 nan 8.180 nan 0.000 0.479 52 V N 4.815 124.938 119.914 0.348 0.000 2.513 52 V HA 0.464 4.521 4.120 -0.105 0.000 0.299 52 V C -0.736 175.535 176.094 0.295 0.000 1.035 52 V CA -1.059 61.406 62.300 0.275 0.000 0.889 52 V CB 1.550 33.498 31.823 0.208 0.000 0.988 52 V HN 0.365 nan 8.190 nan 0.000 0.440 53 L N 4.225 125.598 121.223 0.251 0.000 2.317 53 L HA 0.902 5.179 4.340 -0.105 0.000 0.281 53 L C -0.123 176.872 176.870 0.207 0.000 1.024 53 L CA 0.848 55.829 54.840 0.236 0.000 0.810 53 L CB 1.970 44.154 42.059 0.209 0.000 1.240 53 L HN 0.855 nan 8.230 nan 0.000 0.427 54 T N 2.685 117.350 114.554 0.186 0.000 2.711 54 T HA 0.779 5.066 4.350 -0.105 0.000 0.302 54 T C -1.512 173.237 174.700 0.081 0.000 1.373 54 T CA -0.046 62.132 62.100 0.131 0.000 1.000 54 T CB 1.065 69.998 68.868 0.107 0.000 1.483 54 T HN 0.903 nan 8.240 nan 0.000 0.499 55 A N 0.789 123.607 122.820 -0.003 0.000 2.331 55 A HA 0.729 4.987 4.320 -0.105 0.000 0.283 55 A C 1.540 179.021 177.584 -0.172 0.000 1.142 55 A CA 0.273 52.275 52.037 -0.058 0.000 0.812 55 A CB 0.320 19.270 19.000 -0.084 0.000 1.074 55 A HN 1.278 nan 8.150 nan 0.000 0.497 56 A N 1.427 124.099 122.820 -0.247 0.000 1.948 56 A HA -0.208 4.049 4.320 -0.105 0.000 0.220 56 A C 1.827 179.189 177.584 -0.370 0.000 1.177 56 A CA 1.967 53.726 52.037 -0.462 0.000 0.636 56 A CB -1.061 17.236 19.000 -1.172 0.000 0.815 56 A HN 1.119 nan 8.150 nan 0.000 0.449 57 H N -1.590 117.353 119.070 -0.212 0.000 2.521 57 H HA -0.094 4.400 4.556 -0.104 0.000 0.286 57 H C 1.875 177.213 175.328 0.016 0.000 1.034 57 H CA 1.429 57.501 56.048 0.039 0.000 1.278 57 H CB -0.931 28.927 29.762 0.160 0.000 1.386 57 H HN 0.427 nan 8.280 nan 0.000 0.567 58 c N 1.214 119.556 118.600 -0.429 0.000 2.419 58 c HA 0.120 4.627 4.570 -0.105 0.000 0.281 58 c C 1.603 175.631 174.090 -0.104 0.000 1.336 58 c CA 0.096 56.271 56.329 -0.256 0.000 1.770 58 c CB -0.817 41.555 42.510 -0.230 0.000 1.929 58 c HN 0.346 nan 8.230 nan 0.000 0.509 59 L N -0.209 120.968 121.223 -0.077 0.000 2.298 59 L HA 0.458 4.735 4.340 -0.105 0.000 0.268 59 L C 0.663 177.519 176.870 -0.023 0.000 1.010 59 L CA -0.285 54.531 54.840 -0.039 0.000 0.812 59 L CB 1.147 43.193 42.059 -0.022 0.000 1.331 59 L HN 0.092 nan 8.230 nan 0.000 0.450 60 T N -3.675 110.867 114.554 -0.021 0.000 2.910 60 T HA 0.211 4.498 4.350 -0.105 0.000 0.279 60 T C 0.831 175.520 174.700 -0.019 0.000 0.989 60 T CA -0.724 61.363 62.100 -0.021 0.000 0.968 60 T CB 1.015 69.870 68.868 -0.022 0.000 1.135 60 T HN 0.594 nan 8.240 nan 0.000 0.562 61 E N 1.055 121.240 120.200 -0.026 0.000 2.160 61 E HA -0.172 4.115 4.350 -0.105 0.000 0.195 61 E C 1.337 177.929 176.600 -0.013 0.000 0.991 61 E CA 1.132 57.518 56.400 -0.023 0.000 0.810 61 E CB -0.736 28.941 29.700 -0.039 0.000 0.742 61 E HN 0.637 nan 8.360 nan 0.000 0.466 62 N N 1.078 119.770 118.700 -0.013 0.000 2.463 62 N HA -0.043 4.634 4.740 -0.105 0.000 0.181 62 N C 0.444 175.953 175.510 -0.001 0.000 1.078 62 N CA 0.582 53.629 53.050 -0.006 0.000 0.902 62 N CB 0.180 38.663 38.487 -0.008 0.000 0.970 62 N HN 0.193 nan 8.380 nan 0.000 0.451 63 D N 0.563 120.960 120.400 -0.005 0.000 2.350 63 D HA 0.156 4.733 4.640 -0.105 0.000 0.213 63 D C 0.509 176.805 176.300 -0.006 0.000 1.031 63 D CA 0.318 54.314 54.000 -0.007 0.000 0.861 63 D CB 0.916 41.706 40.800 -0.017 0.000 0.926 63 D HN 0.205 nan 8.370 nan 0.000 0.520 64 L N 0.204 121.431 121.223 0.007 0.000 2.333 64 L HA 0.521 4.798 4.340 -0.105 0.000 0.263 64 L C -0.528 176.374 176.870 0.052 0.000 1.014 64 L CA -0.844 54.011 54.840 0.025 0.000 0.820 64 L CB 2.481 44.557 42.059 0.028 0.000 1.352 64 L HN -0.323 nan 8.230 nan 0.000 0.421 65 L N 1.286 122.568 121.223 0.098 0.000 2.370 65 L HA 0.628 4.905 4.340 -0.105 0.000 0.266 65 L C -0.932 176.017 176.870 0.132 0.000 1.002 65 L CA -0.913 53.995 54.840 0.113 0.000 0.818 65 L CB 2.645 44.791 42.059 0.146 0.000 1.325 65 L HN 0.212 nan 8.230 nan 0.000 0.418 66 V N 2.860 122.833 119.914 0.098 0.000 2.398 66 V HA 0.453 4.510 4.120 -0.105 0.000 0.286 66 V C -0.320 175.822 176.094 0.081 0.000 1.026 66 V CA -0.453 61.912 62.300 0.108 0.000 0.868 66 V CB 1.708 33.591 31.823 0.099 0.000 0.982 66 V HN 0.648 nan 8.190 nan 0.000 0.443 67 R N 6.175 126.715 120.500 0.067 0.000 2.310 67 R HA 0.657 4.934 4.340 -0.105 0.000 0.324 67 R C -1.095 175.240 176.300 0.059 0.000 0.955 67 R CA -0.389 55.715 56.100 0.007 0.000 0.830 67 R CB 1.608 31.832 30.300 -0.126 0.000 1.154 67 R HN 0.577 nan 8.270 nan 0.000 0.458 68 I N 0.772 121.385 120.570 0.071 0.000 2.530 68 I HA 0.406 4.513 4.170 -0.105 0.000 0.297 68 I C 0.932 177.103 176.117 0.090 0.000 1.011 68 I CA -0.509 60.858 61.300 0.111 0.000 1.107 68 I CB 2.141 40.217 38.000 0.127 0.000 1.285 68 I HN 0.883 nan 8.210 nan 0.000 0.436 69 G N 3.578 112.446 108.800 0.114 0.000 2.132 69 G HA2 -0.204 3.693 3.960 -0.105 0.000 0.228 69 G HA3 -0.204 3.693 3.960 -0.105 0.000 0.228 69 G C 0.049 174.987 174.900 0.063 0.000 1.000 69 G CA -0.335 44.825 45.100 0.099 0.000 0.693 69 G HN 0.592 nan 8.290 nan 0.000 0.515 70 K N -1.385 119.099 120.400 0.139 0.000 2.179 70 K HA 0.684 4.941 4.320 -0.105 0.000 0.238 70 K C 0.877 177.683 176.600 0.343 0.000 1.033 70 K CA -0.461 55.917 56.287 0.152 0.000 0.926 70 K CB 1.126 33.647 32.500 0.033 0.000 1.151 70 K HN 0.309 nan 8.250 nan 0.000 0.492 71 H N -1.032 118.152 119.070 0.191 0.000 2.102 71 H HA 0.021 4.503 4.556 -0.124 0.000 0.135 71 H C -0.084 175.428 175.328 0.306 0.000 1.141 71 H CA -0.050 56.127 56.048 0.214 0.000 1.136 71 H CB 0.544 30.318 29.762 0.021 0.000 0.745 71 H HN 0.520 nan 8.280 nan 0.000 0.269 72 S N 1.619 117.395 115.700 0.127 0.000 2.552 72 S HA 0.020 4.427 4.470 -0.105 0.000 0.289 72 S C 1.363 175.876 174.600 -0.145 0.000 1.304 72 S CA 0.104 58.300 58.200 -0.007 0.000 1.063 72 S CB 0.966 64.148 63.200 -0.029 0.000 0.848 72 S HN 0.535 nan 8.310 nan 0.000 0.499 73 R N 2.319 122.698 120.500 -0.201 0.000 2.062 73 R HA -0.070 4.208 4.340 -0.105 0.000 0.229 73 R C 2.037 178.065 176.300 -0.453 0.000 1.128 73 R CA 2.098 57.850 56.100 -0.580 0.000 0.960 73 R CB -0.679 29.423 30.300 -0.330 0.000 0.855 73 R HN 0.853 nan 8.270 nan 0.000 0.432 74 T N -2.453 111.964 114.554 -0.229 0.000 3.023 74 T HA 0.139 4.427 4.350 -0.105 0.000 0.249 74 T C 0.988 175.615 174.700 -0.122 0.000 1.050 74 T CA -0.369 61.638 62.100 -0.155 0.000 1.088 74 T CB -0.104 68.722 68.868 -0.069 0.000 0.946 74 T HN 0.088 nan 8.240 nan 0.000 0.480 75 R N 1.391 121.828 120.500 -0.104 0.000 2.486 75 R HA 0.104 4.381 4.340 -0.105 0.000 0.303 75 R C 0.252 176.506 176.300 -0.077 0.000 0.958 75 R CA -0.337 55.721 56.100 -0.069 0.000 1.077 75 R CB -0.155 30.103 30.300 -0.070 0.000 0.921 75 R HN 0.442 nan 8.270 nan 0.000 0.406 76 Y N 5.044 125.244 120.300 -0.168 0.000 2.360 76 Y HA 0.002 4.515 4.550 -0.062 0.000 0.433 76 Y C 0.148 175.967 175.900 -0.135 0.000 1.305 76 Y CA 0.408 58.404 58.100 -0.174 0.000 1.980 76 Y CB 0.452 38.825 38.460 -0.145 0.000 1.700 76 Y HN 0.704 nan 8.280 nan 0.000 0.700 77 R N 0.947 120.990 120.500 -0.762 0.000 3.329 77 R HA 0.184 4.461 4.340 -0.105 0.000 0.251 77 R C -1.161 174.975 176.300 -0.273 0.000 1.023 77 R CA 0.039 55.822 56.100 -0.529 0.000 1.009 77 R CB -0.409 29.689 30.300 -0.336 0.000 1.250 77 R HN 0.943 nan 8.270 nan 0.000 0.518 78 N N 1.168 119.746 118.700 -0.203 0.000 2.937 78 N HA -0.158 4.519 4.740 -0.105 0.000 0.248 78 N C -0.255 175.187 175.510 -0.113 0.000 1.069 78 N CA 1.195 54.179 53.050 -0.109 0.000 0.822 78 N CB -0.737 37.704 38.487 -0.077 0.000 1.122 78 N HN 0.622 nan 8.380 nan 0.000 0.554 79 I N -0.378 120.082 120.570 -0.182 0.000 3.075 79 I HA 0.010 4.117 4.170 -0.105 0.000 0.279 79 I C 0.589 176.618 176.117 -0.146 0.000 0.981 79 I CA -0.406 60.754 61.300 -0.234 0.000 2.020 79 I CB -0.222 37.490 38.000 -0.481 0.000 1.756 79 I HN 0.095 nan 8.210 nan 0.000 0.415 80 E N 3.682 123.763 120.200 -0.198 0.000 2.408 80 E HA 0.173 4.460 4.350 -0.105 0.000 0.259 80 E C -0.614 175.956 176.600 -0.049 0.000 1.110 80 E CA -0.134 56.200 56.400 -0.111 0.000 0.929 80 E CB 1.196 30.820 29.700 -0.128 0.000 0.971 80 E HN 0.084 nan 8.360 nan 0.000 0.438 81 K N 2.566 122.975 120.400 0.013 0.000 2.426 81 K HA 0.416 4.674 4.320 -0.105 0.000 0.254 81 K C -1.337 175.294 176.600 0.052 0.000 0.936 81 K CA -0.442 55.874 56.287 0.048 0.000 0.801 81 K CB 1.400 33.939 32.500 0.066 0.000 1.139 81 K HN 0.553 nan 8.250 nan 0.000 0.424 82 I N 3.097 123.702 120.570 0.058 0.000 2.339 82 I HA 0.350 4.457 4.170 -0.105 0.000 0.290 82 I C -0.541 175.598 176.117 0.037 0.000 0.994 82 I CA -0.518 60.807 61.300 0.041 0.000 1.191 82 I CB 1.919 39.938 38.000 0.031 0.000 1.343 82 I HN 0.542 nan 8.210 nan 0.000 0.458 83 S N 6.492 122.215 115.700 0.039 0.000 2.600 83 S HA 0.668 5.075 4.470 -0.105 0.000 0.300 83 S C -0.387 174.227 174.600 0.024 0.000 1.087 83 S CA -0.890 57.327 58.200 0.028 0.000 0.965 83 S CB 2.222 65.439 63.200 0.028 0.000 1.089 83 S HN 0.448 nan 8.310 nan 0.000 0.496 84 M N 1.883 121.489 119.600 0.009 0.000 2.471 84 M HA 0.462 4.879 4.480 -0.105 0.000 0.309 84 M C -1.180 175.114 176.300 -0.009 0.000 1.186 84 M CA -0.870 54.433 55.300 0.005 0.000 1.008 84 M CB 0.530 33.129 32.600 -0.002 0.000 1.551 84 M HN 0.244 nan 8.290 nan 0.000 0.477 85 L N 1.193 122.409 121.223 -0.011 0.000 2.322 85 L HA 0.290 4.568 4.340 -0.105 0.000 0.279 85 L C 0.889 177.731 176.870 -0.047 0.000 1.036 85 L CA 0.309 55.131 54.840 -0.030 0.000 0.807 85 L CB 0.914 42.964 42.059 -0.014 0.000 1.226 85 L HN 0.817 nan 8.230 nan 0.000 0.433 86 E N 1.823 121.979 120.200 -0.075 0.000 2.127 86 E HA 0.042 4.329 4.350 -0.105 0.000 0.191 86 E C 0.056 176.606 176.600 -0.083 0.000 0.964 86 E CA 0.699 57.054 56.400 -0.075 0.000 0.832 86 E CB 0.708 30.353 29.700 -0.092 0.000 0.790 86 E HN 0.339 nan 8.360 nan 0.000 0.465 87 K N 0.388 120.725 120.400 -0.105 0.000 2.562 87 K HA 0.355 4.612 4.320 -0.105 0.000 0.267 87 K C -1.658 174.833 176.600 -0.182 0.000 0.938 87 K CA -0.562 55.617 56.287 -0.180 0.000 0.840 87 K CB 1.621 33.980 32.500 -0.236 0.000 1.390 87 K HN 0.074 nan 8.250 nan 0.000 0.428 88 I N 3.159 123.584 120.570 -0.242 0.000 2.412 88 I HA 0.371 4.478 4.170 -0.105 0.000 0.296 88 I C -0.976 175.008 176.117 -0.221 0.000 0.987 88 I CA -0.900 60.343 61.300 -0.094 0.000 1.180 88 I CB 1.048 39.033 38.000 -0.024 0.000 1.340 88 I HN 0.415 nan 8.210 nan 0.000 0.455 89 Y N 6.055 126.498 120.300 0.238 0.000 2.326 89 Y HA 0.540 5.027 4.550 -0.105 0.000 0.329 89 Y C -0.207 175.927 175.900 0.391 0.000 0.973 89 Y CA -0.613 57.668 58.100 0.300 0.000 1.162 89 Y CB 1.337 39.981 38.460 0.307 0.000 1.147 89 Y HN 0.313 nan 8.280 nan 0.000 0.456 90 I N 3.169 123.992 120.570 0.421 0.000 2.437 90 I HA 0.177 4.284 4.170 -0.105 0.000 0.298 90 I C 0.401 176.633 176.117 0.192 0.000 0.984 90 I CA -0.886 60.575 61.300 0.268 0.000 1.214 90 I CB 0.864 38.968 38.000 0.174 0.000 1.365 90 I HN 0.625 nan 8.210 nan 0.000 0.469 91 H N 7.982 126.881 119.070 -0.284 0.000 3.034 91 H HA 0.017 4.509 4.556 -0.105 0.000 0.324 91 H C -1.667 173.558 175.328 -0.172 0.000 1.015 91 H CA -0.811 54.814 56.048 -0.704 0.000 1.429 91 H CB 1.312 30.586 29.762 -0.813 0.000 1.429 91 H HN 0.346 nan 8.280 nan 0.000 0.585 92 P HA -0.109 nan 4.420 nan 0.000 0.219 92 P C 0.540 177.920 177.300 0.134 0.000 1.146 92 P CA 1.295 64.384 63.100 -0.020 0.000 0.808 92 P CB 0.265 31.927 31.700 -0.064 0.000 0.779 93 R N -1.393 119.324 120.500 0.361 0.000 2.633 93 R HA 0.136 4.413 4.340 -0.105 0.000 0.348 93 R C 0.084 176.473 176.300 0.149 0.000 1.100 93 R CA -0.739 55.483 56.100 0.203 0.000 1.068 93 R CB -0.473 29.911 30.300 0.139 0.000 1.351 93 R HN 0.178 nan 8.270 nan 0.000 0.575 94 Y N 2.318 122.671 120.300 0.089 0.000 2.729 94 Y HA -0.029 4.459 4.550 -0.104 0.000 0.331 94 Y C 0.020 175.932 175.900 0.021 0.000 1.208 94 Y CA -0.566 57.556 58.100 0.037 0.000 1.521 94 Y CB 0.141 38.672 38.460 0.118 0.000 1.233 94 Y HN -0.078 nan 8.280 nan 0.000 0.539 95 N N 8.661 127.224 118.700 -0.228 0.000 2.949 95 N HA 0.037 4.714 4.740 -0.105 0.000 0.243 95 N C -0.352 174.835 175.510 -0.538 0.000 1.113 95 N CA -0.625 52.163 53.050 -0.437 0.000 0.980 95 N CB -0.204 38.122 38.487 -0.269 0.000 1.256 95 N HN 0.810 nan 8.380 nan 0.000 0.508 96 W N 4.600 125.420 121.300 -0.801 0.000 2.423 96 W HA 0.130 4.728 4.660 -0.104 0.000 0.447 96 W C 0.805 177.135 176.519 -0.316 0.000 0.711 96 W CA -0.478 56.509 57.345 -0.598 0.000 2.283 96 W CB -1.004 28.076 29.460 -0.632 0.000 0.914 96 W HN 0.494 nan 8.180 nan 0.000 0.641 97 E N 1.300 121.312 120.200 -0.314 0.000 2.119 97 E HA -0.386 3.901 4.350 -0.105 0.000 0.221 97 E C 1.182 177.612 176.600 -0.284 0.000 1.062 97 E CA 2.336 58.583 56.400 -0.255 0.000 0.894 97 E CB -0.832 28.726 29.700 -0.237 0.000 0.785 97 E HN 0.507 nan 8.360 nan 0.000 0.472 98 N N -0.806 117.722 118.700 -0.286 0.000 2.439 98 N HA 0.050 4.727 4.740 -0.105 0.000 0.176 98 N C -0.141 175.176 175.510 -0.321 0.000 1.029 98 N CA 0.416 53.276 53.050 -0.316 0.000 0.886 98 N CB 0.537 38.909 38.487 -0.193 0.000 1.057 98 N HN 0.015 nan 8.380 nan 0.000 0.437 99 L N 0.848 121.972 121.223 -0.165 0.000 4.406 99 L HA -0.189 4.088 4.340 -0.105 0.000 0.406 99 L C -0.592 176.361 176.870 0.137 0.000 1.133 99 L CA 0.456 55.328 54.840 0.054 0.000 0.974 99 L CB -2.166 39.887 42.059 -0.010 0.000 2.152 99 L HN 0.212 nan 8.230 nan 0.000 0.736 100 D N 1.119 121.539 120.400 0.032 0.000 2.455 100 D HA 0.299 4.876 4.640 -0.105 0.000 0.241 100 D C 0.857 177.195 176.300 0.063 0.000 1.138 100 D CA 0.530 54.552 54.000 0.035 0.000 0.877 100 D CB 0.348 41.126 40.800 -0.038 0.000 1.187 100 D HN 0.243 nan 8.370 nan 0.000 0.451 101 R N 1.737 122.236 120.500 -0.001 0.000 3.261 101 R HA -0.205 4.072 4.340 -0.105 0.000 0.257 101 R C -0.800 175.497 176.300 -0.005 0.000 1.014 101 R CA 0.441 56.459 56.100 -0.135 0.000 0.681 101 R CB -1.641 28.374 30.300 -0.475 0.000 1.155 101 R HN 0.445 nan 8.270 nan 0.000 0.424 102 D N 1.426 121.882 120.400 0.093 0.000 2.545 102 D HA 0.318 4.895 4.640 -0.105 0.000 0.227 102 D C -0.139 176.154 176.300 -0.011 0.000 1.150 102 D CA 0.202 54.247 54.000 0.075 0.000 1.046 102 D CB 0.119 41.069 40.800 0.249 0.000 1.098 102 D HN 0.399 nan 8.370 nan 0.000 0.502 103 I N 0.802 121.307 120.570 -0.108 0.000 2.827 103 I HA 0.678 4.785 4.170 -0.105 0.000 0.298 103 I C -1.854 174.272 176.117 0.015 0.000 1.235 103 I CA -0.682 60.616 61.300 -0.003 0.000 1.021 103 I CB 1.827 39.862 38.000 0.058 0.000 1.259 103 I HN 0.247 nan 8.210 nan 0.000 0.427 104 A N 6.835 129.773 122.820 0.197 0.000 2.589 104 A HA 0.752 5.010 4.320 -0.105 0.000 0.296 104 A C -2.115 175.724 177.584 0.424 0.000 1.062 104 A CA -0.481 51.756 52.037 0.332 0.000 0.686 104 A CB 1.607 20.699 19.000 0.154 0.000 1.282 104 A HN 0.605 nan 8.150 nan 0.000 0.404 105 L N 1.508 123.052 121.223 0.536 0.000 2.331 105 L HA 0.712 4.990 4.340 -0.105 0.000 0.275 105 L C -0.326 176.857 176.870 0.521 0.000 1.022 105 L CA -0.366 54.762 54.840 0.480 0.000 0.812 105 L CB 1.896 44.171 42.059 0.359 0.000 1.257 105 L HN 0.756 nan 8.230 nan 0.000 0.435 106 M N 3.235 123.107 119.600 0.453 0.000 2.197 106 M HA 0.391 4.808 4.480 -0.105 0.000 0.301 106 M C -0.757 175.613 176.300 0.117 0.000 0.987 106 M CA -0.448 55.012 55.300 0.267 0.000 0.921 106 M CB 2.082 34.781 32.600 0.164 0.000 1.569 106 M HN 0.355 nan 8.290 nan 0.000 0.431 107 K N 4.064 124.383 120.400 -0.134 0.000 2.227 107 K HA 0.569 4.827 4.320 -0.105 0.000 0.280 107 K C -1.036 175.359 176.600 -0.342 0.000 1.041 107 K CA -0.428 55.460 56.287 -0.665 0.000 0.905 107 K CB 0.933 32.956 32.500 -0.795 0.000 1.068 107 K HN 0.724 nan 8.250 nan 0.000 0.470 108 L N 4.416 125.440 121.223 -0.332 0.000 2.418 108 L HA 0.160 4.437 4.340 -0.105 0.000 0.265 108 L C 1.589 178.365 176.870 -0.156 0.000 1.143 108 L CA -0.316 54.425 54.840 -0.165 0.000 0.809 108 L CB 0.787 42.786 42.059 -0.101 0.000 1.124 108 L HN 0.733 nan 8.230 nan 0.000 0.456 109 K N 0.918 121.263 120.400 -0.092 0.000 2.057 109 K HA -0.028 4.229 4.320 -0.105 0.000 0.207 109 K C 0.141 176.700 176.600 -0.068 0.000 1.049 109 K CA 1.410 57.654 56.287 -0.073 0.000 0.931 109 K CB 0.181 32.654 32.500 -0.044 0.000 0.714 109 K HN 0.479 nan 8.250 nan 0.000 0.440 110 K N 0.301 120.666 120.400 -0.059 0.000 2.469 110 K HA 0.311 4.568 4.320 -0.105 0.000 0.254 110 K C -2.796 173.773 176.600 -0.051 0.000 0.939 110 K CA -2.169 54.088 56.287 -0.050 0.000 0.812 110 K CB 2.130 34.611 32.500 -0.032 0.000 1.301 110 K HN -0.230 nan 8.250 nan 0.000 0.433 111 P HA -0.033 nan 4.420 nan 0.000 0.266 111 P C -0.710 176.563 177.300 -0.044 0.000 1.195 111 P CA -0.409 62.656 63.100 -0.059 0.000 0.768 111 P CB 0.584 32.234 31.700 -0.083 0.000 0.838 112 V N 2.348 122.254 119.914 -0.014 0.000 2.644 112 V HA 0.611 4.668 4.120 -0.105 0.000 0.295 112 V C -0.155 175.917 176.094 -0.038 0.000 1.053 112 V CA -0.684 61.633 62.300 0.029 0.000 0.987 112 V CB 1.050 32.947 31.823 0.122 0.000 1.006 112 V HN 0.696 nan 8.190 nan 0.000 0.472 113 A N 5.959 128.778 122.820 -0.002 0.000 2.301 113 A HA 0.695 4.952 4.320 -0.105 0.000 0.298 113 A C -0.473 177.192 177.584 0.135 0.000 1.185 113 A CA -0.440 51.568 52.037 -0.050 0.000 0.830 113 A CB 0.088 19.080 19.000 -0.014 0.000 1.112 113 A HN 0.665 nan 8.150 nan 0.000 0.508 114 F N 1.587 121.567 119.950 0.049 0.000 2.444 114 F HA 0.494 4.956 4.527 -0.108 0.000 0.331 114 F C 1.360 177.202 175.800 0.070 0.000 1.167 114 F CA 0.049 58.093 58.000 0.072 0.000 1.262 114 F CB 0.787 39.840 39.000 0.087 0.000 1.196 114 F HN 0.785 nan 8.300 nan 0.000 0.583 115 S N -0.562 115.299 115.700 0.268 0.000 2.800 115 S HA 0.329 4.736 4.470 -0.105 0.000 0.293 115 S C 0.081 174.661 174.600 -0.034 0.000 1.209 115 S CA -0.712 57.554 58.200 0.110 0.000 0.884 115 S CB 1.158 64.436 63.200 0.129 0.000 1.244 115 S HN 0.331 nan 8.310 nan 0.000 0.540 116 D N 0.071 120.309 120.400 -0.270 0.000 2.219 116 D HA 0.056 4.633 4.640 -0.105 0.000 0.205 116 D C 0.855 176.796 176.300 -0.599 0.000 0.970 116 D CA 1.509 55.187 54.000 -0.535 0.000 0.851 116 D CB -0.289 39.987 40.800 -0.872 0.000 0.943 116 D HN 0.592 nan 8.370 nan 0.000 0.488 117 Y N -0.480 119.795 120.300 -0.041 0.000 2.449 117 Y HA 0.353 4.864 4.550 -0.065 0.000 0.254 117 Y C 0.727 176.596 175.900 -0.052 0.000 1.140 117 Y CA -0.183 57.874 58.100 -0.071 0.000 1.272 117 Y CB 0.670 39.095 38.460 -0.058 0.000 1.114 117 Y HN -0.192 nan 8.280 nan 0.000 0.525 118 I N 0.408 121.042 120.570 0.107 0.000 2.439 118 I HA 0.382 4.490 4.170 -0.105 0.000 0.285 118 I C -1.232 174.923 176.117 0.062 0.000 1.021 118 I CA -0.551 60.816 61.300 0.112 0.000 1.091 118 I CB 1.602 39.721 38.000 0.199 0.000 1.242 118 I HN 0.041 nan 8.210 nan 0.000 0.439 119 H N 7.109 126.072 119.070 -0.178 0.000 3.140 119 H HA 0.373 4.865 4.556 -0.107 0.000 0.336 119 H C -3.004 172.227 175.328 -0.161 0.000 1.142 119 H CA -0.758 55.056 56.048 -0.390 0.000 1.308 119 H CB 2.972 32.614 29.762 -0.201 0.000 1.970 119 H HN 0.221 nan 8.280 nan 0.000 0.521 120 P HA 0.175 nan 4.420 nan 0.000 0.279 120 P C -0.678 176.646 177.300 0.041 0.000 1.252 120 P CA -0.487 62.530 63.100 -0.139 0.000 0.811 120 P CB 2.029 33.567 31.700 -0.271 0.000 1.035 121 V N 2.186 122.055 119.914 -0.075 0.000 2.785 121 V HA 0.190 4.248 4.120 -0.105 0.000 0.300 121 V C 0.130 176.039 176.094 -0.308 0.000 1.062 121 V CA -0.303 61.688 62.300 -0.516 0.000 1.029 121 V CB 0.914 32.113 31.823 -1.039 0.000 1.024 121 V HN 0.704 nan 8.190 nan 0.000 0.477 122 C N 5.594 124.668 119.300 -0.378 0.000 2.500 122 C HA 0.479 4.876 4.460 -0.105 0.000 0.367 122 C C 0.213 175.157 174.990 -0.078 0.000 1.283 122 C CA -0.829 58.023 59.018 -0.276 0.000 2.456 122 C CB 0.032 27.373 27.740 -0.666 0.000 2.457 122 C HN 0.727 nan 8.230 nan 0.000 0.632 123 L N 3.577 124.849 121.223 0.081 0.000 2.322 123 L HA 0.430 4.707 4.340 -0.105 0.000 0.279 123 L C -1.928 175.158 176.870 0.360 0.000 1.036 123 L CA -1.416 53.543 54.840 0.198 0.000 0.807 123 L CB 1.221 43.365 42.059 0.141 0.000 1.226 123 L HN 0.456 nan 8.230 nan 0.000 0.433 124 P HA 0.123 nan 4.420 nan 0.000 0.274 124 P C -1.565 175.850 177.300 0.192 0.000 1.231 124 P CA -0.415 62.792 63.100 0.177 0.000 0.790 124 P CB 0.818 32.556 31.700 0.063 0.000 0.951 125 D N 0.264 120.657 120.400 -0.013 0.000 2.440 125 D HA 0.222 4.799 4.640 -0.105 0.000 0.258 125 D C 1.276 177.372 176.300 -0.341 0.000 1.092 125 D CA -0.913 53.095 54.000 0.013 0.000 1.016 125 D CB 0.710 41.510 40.800 0.001 0.000 1.141 125 D HN 0.269 nan 8.370 nan 0.000 0.552 126 R N -0.525 119.763 120.500 -0.352 0.000 2.105 126 R HA -0.178 4.099 4.340 -0.105 0.000 0.239 126 R C 1.089 177.085 176.300 -0.507 0.000 1.135 126 R CA 1.468 57.126 56.100 -0.737 0.000 0.967 126 R CB 0.019 30.208 30.300 -0.185 0.000 0.861 126 R HN 0.401 nan 8.270 nan 0.000 0.442 127 E N -0.006 120.015 120.200 -0.297 0.000 2.106 127 E HA -0.035 4.252 4.350 -0.105 0.000 0.192 127 E C 0.358 176.793 176.600 -0.275 0.000 0.984 127 E CA 0.968 57.230 56.400 -0.230 0.000 0.806 127 E CB -0.307 29.303 29.700 -0.150 0.000 0.750 127 E HN 0.131 nan 8.360 nan 0.000 0.458 128 T N 2.085 116.430 114.554 -0.349 0.000 2.784 128 T HA 0.148 4.435 4.350 -0.105 0.000 0.291 128 T C 0.495 174.968 174.700 -0.379 0.000 0.942 128 T CA 0.083 61.930 62.100 -0.421 0.000 1.161 128 T CB 0.425 68.870 68.868 -0.706 0.000 0.885 128 T HN 0.034 nan 8.240 nan 0.000 0.534 129 L N 2.622 123.786 121.223 -0.097 0.000 2.208 129 L HA -0.132 4.145 4.340 -0.105 0.000 0.478 129 L C 0.709 177.503 176.870 -0.128 0.000 0.724 129 L CA 0.934 55.772 54.840 -0.004 0.000 2.975 129 L CB -1.198 40.820 42.059 -0.068 0.000 0.837 129 L HN 0.644 nan 8.230 nan 0.000 0.703 130 L N 1.766 122.839 121.223 -0.251 0.000 2.391 130 L HA 0.183 4.460 4.340 -0.105 0.000 0.249 130 L C 0.400 177.037 176.870 -0.388 0.000 1.308 130 L CA 0.504 55.130 54.840 -0.356 0.000 1.209 130 L CB -0.136 41.699 42.059 -0.375 0.000 1.401 130 L HN 0.290 nan 8.230 nan 0.000 0.416 131 Q N 1.307 120.797 119.800 -0.516 0.000 2.347 131 Q HA 0.519 4.797 4.340 -0.105 0.000 0.271 131 Q C -0.258 175.467 176.000 -0.460 0.000 1.064 131 Q CA -0.809 54.628 55.803 -0.611 0.000 0.800 131 Q CB 2.817 30.895 28.738 -1.099 0.000 1.304 131 Q HN 0.564 nan 8.270 nan 0.000 0.438 132 A N 0.988 123.629 122.820 -0.298 0.000 2.584 132 A HA 0.359 4.616 4.320 -0.105 0.000 0.239 132 A C 1.213 178.734 177.584 -0.106 0.000 1.043 132 A CA 1.399 53.330 52.037 -0.178 0.000 0.756 132 A CB -0.621 18.297 19.000 -0.135 0.000 0.963 132 A HN 1.076 nan 8.150 nan 0.000 0.511 133 G N 0.983 109.771 108.800 -0.019 0.000 2.317 133 G HA2 -0.231 3.666 3.960 -0.105 0.000 0.227 133 G HA3 -0.231 3.666 3.960 -0.105 0.000 0.227 133 G C 0.165 175.191 174.900 0.209 0.000 1.042 133 G CA 0.321 45.474 45.100 0.089 0.000 0.623 133 G HN 0.821 nan 8.290 nan 0.000 0.509 134 Y N 2.040 122.302 120.300 -0.063 0.000 2.411 134 Y HA 0.563 5.050 4.550 -0.105 0.000 0.333 134 Y C 1.173 177.049 175.900 -0.040 0.000 1.186 134 Y CA -0.574 57.491 58.100 -0.059 0.000 1.381 134 Y CB 0.568 38.979 38.460 -0.083 0.000 1.273 134 Y HN 0.173 nan 8.280 nan 0.000 0.546 135 K N 1.278 121.726 120.400 0.080 0.000 2.123 135 K HA 0.689 4.946 4.320 -0.105 0.000 0.259 135 K C 0.254 176.844 176.600 -0.017 0.000 0.960 135 K CA -0.584 55.725 56.287 0.036 0.000 0.872 135 K CB 1.548 34.052 32.500 0.007 0.000 1.079 135 K HN 0.859 nan 8.250 nan 0.000 0.440 136 G N 0.826 109.551 108.800 -0.125 0.000 3.042 136 G HA2 0.550 4.448 3.960 -0.105 0.000 0.278 136 G HA3 0.550 4.448 3.960 -0.105 0.000 0.278 136 G C -1.456 173.096 174.900 -0.580 0.000 1.371 136 G CA -0.629 44.111 45.100 -0.600 0.000 1.009 136 G HN 0.504 nan 8.290 nan 0.000 0.523 137 R N -0.665 119.465 120.500 -0.617 0.000 2.621 137 R HA 0.648 4.925 4.340 -0.105 0.000 0.292 137 R C -1.632 174.515 176.300 -0.255 0.000 0.969 137 R CA -0.448 55.493 56.100 -0.265 0.000 0.887 137 R CB 2.216 32.492 30.300 -0.040 0.000 1.180 137 R HN 0.339 nan 8.270 nan 0.000 0.450 138 V N 2.915 122.786 119.914 -0.071 0.000 2.555 138 V HA 0.531 4.588 4.120 -0.105 0.000 0.302 138 V C -0.292 175.818 176.094 0.026 0.000 1.038 138 V CA -0.616 61.718 62.300 0.057 0.000 0.887 138 V CB 2.005 33.953 31.823 0.208 0.000 0.991 138 V HN 1.006 nan 8.190 nan 0.000 0.434 139 T N 0.471 115.037 114.554 0.019 0.000 2.906 139 T HA 0.965 5.252 4.350 -0.105 0.000 0.295 139 T C -0.175 174.458 174.700 -0.112 0.000 1.061 139 T CA -0.349 61.698 62.100 -0.089 0.000 1.000 139 T CB 2.137 70.906 68.868 -0.166 0.000 1.103 139 T HN 1.425 nan 8.240 nan 0.000 0.486 140 G N -0.252 108.401 108.800 -0.246 0.000 2.328 140 G HA2 0.396 4.293 3.960 -0.105 0.000 0.295 140 G HA3 0.396 4.293 3.960 -0.105 0.000 0.295 140 G C -1.243 173.514 174.900 -0.238 0.000 1.413 140 G CA -0.850 44.129 45.100 -0.200 0.000 0.817 140 G HN 0.662 nan 8.290 nan 0.000 0.546 141 W N 1.077 122.445 121.300 0.112 0.000 3.123 141 W HA 0.364 4.960 4.660 -0.106 0.000 0.383 141 W C 1.224 177.860 176.519 0.195 0.000 1.102 141 W CA -0.178 57.172 57.345 0.009 0.000 1.865 141 W CB 0.671 29.934 29.460 -0.328 0.000 1.111 141 W HN 0.845 nan 8.180 nan 0.000 0.621 142 G N 1.720 110.786 108.800 0.443 0.000 2.744 142 G HA2 -0.084 3.813 3.960 -0.105 0.000 0.257 142 G HA3 -0.084 3.813 3.960 -0.105 0.000 0.257 142 G C 0.392 175.442 174.900 0.250 0.000 1.244 142 G CA -0.286 45.037 45.100 0.370 0.000 0.916 142 G HN -0.058 nan 8.290 nan 0.000 0.564 143 N N -0.921 117.896 118.700 0.196 0.000 2.416 143 N HA 0.047 4.724 4.740 -0.105 0.000 0.246 143 N C 1.435 177.013 175.510 0.113 0.000 1.260 143 N CA -0.261 52.875 53.050 0.143 0.000 0.897 143 N CB 1.140 39.697 38.487 0.116 0.000 1.110 143 N HN 0.333 nan 8.380 nan 0.000 0.439 144 L N -0.010 121.268 121.223 0.091 0.000 2.375 144 L HA 0.089 4.366 4.340 -0.105 0.000 0.215 144 L C 0.483 177.392 176.870 0.064 0.000 1.108 144 L CA 0.918 55.801 54.840 0.073 0.000 0.830 144 L CB -0.069 42.026 42.059 0.061 0.000 0.959 144 L HN 0.403 nan 8.230 nan 0.000 0.457 145 K N -1.106 119.332 120.400 0.063 0.000 2.495 145 K HA 0.215 4.472 4.320 -0.105 0.000 0.268 145 K C 0.101 176.734 176.600 0.055 0.000 1.008 145 K CA -0.653 55.666 56.287 0.054 0.000 0.882 145 K CB 2.098 34.625 32.500 0.045 0.000 1.443 145 K HN -0.255 nan 8.250 nan 0.000 0.447 146 E N 0.780 121.010 120.200 0.049 0.000 2.076 146 E HA -0.067 4.221 4.350 -0.105 0.000 0.190 146 E C 0.117 176.744 176.600 0.045 0.000 0.979 146 E CA 1.359 57.788 56.400 0.049 0.000 0.807 146 E CB 0.373 30.099 29.700 0.043 0.000 0.761 146 E HN 0.663 nan 8.360 nan 0.000 0.454 151 Q N 1.424 121.272 119.800 0.079 0.000 2.312 151 Q HA 0.538 4.815 4.340 -0.105 0.000 0.263 151 Q C -2.490 173.558 176.000 0.081 0.000 0.995 151 Q CA -1.934 53.930 55.803 0.101 0.000 0.853 151 Q CB 2.760 31.567 28.738 0.116 0.000 1.300 151 Q HN 0.163 nan 8.270 nan 0.000 0.448 152 P HA 0.036 nan 4.420 nan 0.000 0.276 152 P C -0.038 177.295 177.300 0.055 0.000 1.252 152 P CA -0.280 62.859 63.100 0.064 0.000 0.802 152 P CB 1.623 33.360 31.700 0.062 0.000 1.035 153 S N -0.020 115.696 115.700 0.026 0.000 2.425 153 S HA 0.090 4.497 4.470 -0.105 0.000 0.225 153 S C 0.753 175.351 174.600 -0.004 0.000 1.024 153 S CA 0.337 58.542 58.200 0.008 0.000 0.951 153 S CB -0.110 63.090 63.200 0.002 0.000 0.796 153 S HN 0.315 nan 8.310 nan 0.000 0.498 154 V N 0.971 120.867 119.914 -0.030 0.000 3.141 154 V HA 0.508 4.565 4.120 -0.105 0.000 0.312 154 V C -0.706 175.294 176.094 -0.156 0.000 1.157 154 V CA -1.179 61.026 62.300 -0.159 0.000 1.041 154 V CB 1.860 33.502 31.823 -0.301 0.000 1.071 154 V HN 0.440 nan 8.190 nan 0.000 0.441 155 L N 3.296 124.304 121.223 -0.359 0.000 2.578 155 L HA 0.119 4.396 4.340 -0.105 0.000 0.279 155 L C 0.115 176.758 176.870 -0.379 0.000 1.227 155 L CA 1.057 55.511 54.840 -0.642 0.000 0.900 155 L CB 0.171 41.815 42.059 -0.692 0.000 1.144 155 L HN 0.611 nan 8.230 nan 0.000 0.496 156 Q N 3.704 123.312 119.800 -0.320 0.000 2.248 156 Q HA 0.631 4.908 4.340 -0.105 0.000 0.263 156 Q C -1.094 174.819 176.000 -0.145 0.000 1.007 156 Q CA -0.600 55.106 55.803 -0.162 0.000 0.877 156 Q CB 2.353 31.044 28.738 -0.078 0.000 1.315 156 Q HN 0.554 nan 8.270 nan 0.000 0.454 157 V N 0.559 120.426 119.914 -0.079 0.000 2.971 157 V HA 0.759 4.817 4.120 -0.105 0.000 0.309 157 V C -1.595 174.496 176.094 -0.005 0.000 1.130 157 V CA -0.662 61.603 62.300 -0.058 0.000 0.964 157 V CB 2.355 34.135 31.823 -0.072 0.000 1.029 157 V HN 0.528 nan 8.190 nan 0.000 0.427 158 V N 5.823 125.747 119.914 0.017 0.000 2.932 158 V HA 0.673 4.731 4.120 -0.105 0.000 0.307 158 V C -1.379 174.746 176.094 0.052 0.000 1.147 158 V CA -0.646 61.688 62.300 0.057 0.000 0.951 158 V CB 2.662 34.539 31.823 0.090 0.000 1.031 158 V HN 0.990 nan 8.190 nan 0.000 0.426 159 N N 5.756 124.501 118.700 0.076 0.000 2.400 159 N HA 0.759 5.436 4.740 -0.105 0.000 0.288 159 N C -1.222 174.324 175.510 0.061 0.000 1.024 159 N CA -0.198 52.882 53.050 0.050 0.000 0.894 159 N CB 1.923 40.450 38.487 0.068 0.000 1.173 159 N HN 0.619 nan 8.380 nan 0.000 0.487 160 L N 2.097 123.313 121.223 -0.011 0.000 2.434 160 L HA 0.566 4.843 4.340 -0.105 0.000 0.260 160 L C -2.539 174.284 176.870 -0.078 0.000 0.983 160 L CA -1.911 52.857 54.840 -0.119 0.000 0.820 160 L CB 3.157 45.230 42.059 0.025 0.000 1.361 160 L HN 0.262 nan 8.230 nan 0.000 0.410 161 P HA 0.331 nan 4.420 nan 0.000 0.288 161 P C -0.587 176.678 177.300 -0.058 0.000 1.267 161 P CA -0.328 62.708 63.100 -0.105 0.000 0.815 161 P CB 1.179 32.785 31.700 -0.156 0.000 0.989 162 I N 2.246 122.804 120.570 -0.020 0.000 2.588 162 I HA 0.093 4.200 4.170 -0.105 0.000 0.283 162 I C 0.520 176.554 176.117 -0.138 0.000 1.119 162 I CA -0.236 61.005 61.300 -0.098 0.000 1.419 162 I CB 0.699 38.591 38.000 -0.180 0.000 1.394 162 I HN 0.030 nan 8.210 nan 0.000 0.562 163 V N 5.879 125.677 119.914 -0.193 0.000 2.612 163 V HA 0.175 4.232 4.120 -0.105 0.000 0.301 163 V C 0.148 176.114 176.094 -0.213 0.000 1.046 163 V CA -0.918 61.227 62.300 -0.258 0.000 0.946 163 V CB 1.676 33.192 31.823 -0.513 0.000 1.003 163 V HN 0.700 nan 8.190 nan 0.000 0.459 164 E N 4.374 124.470 120.200 -0.174 0.000 2.413 164 E HA 0.052 4.339 4.350 -0.105 0.000 0.263 164 E C 0.682 177.217 176.600 -0.109 0.000 1.015 164 E CA -0.228 56.099 56.400 -0.121 0.000 0.916 164 E CB 0.726 30.374 29.700 -0.087 0.000 0.947 164 E HN 0.503 nan 8.360 nan 0.000 0.440 165 R N 1.795 122.259 120.500 -0.060 0.000 2.103 165 R HA -0.126 4.151 4.340 -0.105 0.000 0.242 165 R C -0.675 175.626 176.300 0.002 0.000 1.142 165 R CA 1.634 57.726 56.100 -0.013 0.000 0.960 165 R CB -1.316 28.995 30.300 0.018 0.000 0.858 165 R HN 0.446 nan 8.270 nan 0.000 0.439 166 P HA -0.101 nan 4.420 nan 0.000 0.215 166 P C 1.484 178.791 177.300 0.013 0.000 1.153 166 P CA 1.016 64.123 63.100 0.011 0.000 0.853 166 P CB 0.001 31.703 31.700 0.004 0.000 0.788 167 V N -0.615 119.281 119.914 -0.030 0.000 2.343 167 V HA -0.268 3.789 4.120 -0.105 0.000 0.247 167 V C 2.565 178.633 176.094 -0.042 0.000 1.051 167 V CA 1.900 64.174 62.300 -0.043 0.000 1.036 167 V CB -1.516 30.233 31.823 -0.123 0.000 0.654 167 V HN 0.199 nan 8.190 nan 0.000 0.451 168 c N -0.130 118.413 118.600 -0.096 0.000 2.436 168 c HA -0.176 4.331 4.570 -0.105 0.000 0.277 168 c C 2.763 177.001 174.090 0.247 0.000 1.241 168 c CA 1.078 57.417 56.329 0.016 0.000 1.721 168 c CB -0.979 41.529 42.510 -0.003 0.000 2.043 168 c HN 0.525 nan 8.230 nan 0.000 0.472 169 K N 0.529 121.035 120.400 0.176 0.000 2.103 169 K HA -0.150 4.107 4.320 -0.105 0.000 0.207 169 K C 1.216 177.906 176.600 0.150 0.000 1.048 169 K CA 1.581 57.968 56.287 0.168 0.000 0.930 169 K CB -0.225 32.340 32.500 0.109 0.000 0.716 169 K HN 0.448 nan 8.250 nan 0.000 0.444 170 D N -0.489 119.990 120.400 0.132 0.000 2.349 170 D HA -0.042 4.536 4.640 -0.105 0.000 0.224 170 D C 1.394 177.789 176.300 0.158 0.000 1.029 170 D CA 0.609 54.682 54.000 0.121 0.000 0.879 170 D CB 0.270 41.128 40.800 0.096 0.000 0.906 170 D HN 0.175 nan 8.370 nan 0.000 0.528 171 S N -1.850 113.989 115.700 0.231 0.000 2.535 171 S HA 0.093 4.500 4.470 -0.105 0.000 0.214 171 S C 0.912 175.647 174.600 0.226 0.000 0.980 171 S CA -0.214 58.142 58.200 0.261 0.000 0.907 171 S CB 0.684 64.145 63.200 0.436 0.000 0.790 171 S HN 0.047 nan 8.310 nan 0.000 0.510 172 T N 0.163 114.845 114.554 0.213 0.000 2.864 172 T HA 0.504 4.791 4.350 -0.105 0.000 0.299 172 T C -0.009 174.747 174.700 0.094 0.000 1.166 172 T CA -0.804 61.398 62.100 0.169 0.000 1.007 172 T CB 1.672 70.676 68.868 0.227 0.000 1.219 172 T HN 0.137 nan 8.240 nan 0.000 0.506 173 R N 1.139 121.667 120.500 0.047 0.000 2.280 173 R HA 0.363 4.640 4.340 -0.105 0.000 0.195 173 R C 0.584 176.861 176.300 -0.038 0.000 0.935 173 R CA 0.129 56.231 56.100 0.005 0.000 1.033 173 R CB 0.039 30.333 30.300 -0.009 0.000 0.964 173 R HN 0.520 nan 8.270 nan 0.000 0.489 174 I N 1.883 122.411 120.570 -0.069 0.000 2.634 174 I HA 0.014 4.121 4.170 -0.105 0.000 0.284 174 I C 0.764 176.824 176.117 -0.094 0.000 1.124 174 I CA -0.245 60.957 61.300 -0.164 0.000 1.417 174 I CB 0.574 38.340 38.000 -0.391 0.000 1.396 174 I HN 0.009 nan 8.210 nan 0.000 0.571 175 R N 6.052 126.487 120.500 -0.109 0.000 2.351 175 R HA 0.226 4.503 4.340 -0.105 0.000 0.318 175 R C -0.604 175.682 176.300 -0.024 0.000 1.055 175 R CA -0.569 55.499 56.100 -0.053 0.000 0.968 175 R CB 0.350 30.611 30.300 -0.066 0.000 0.974 175 R HN 0.407 nan 8.270 nan 0.000 0.439 176 I N 3.905 124.502 120.570 0.045 0.000 2.532 176 I HA 0.138 4.245 4.170 -0.105 0.000 0.292 176 I C 1.085 177.259 176.117 0.095 0.000 1.014 176 I CA 0.031 61.401 61.300 0.117 0.000 1.340 176 I CB 1.278 39.395 38.000 0.195 0.000 1.422 176 I HN 0.743 nan 8.210 nan 0.000 0.528 177 T N 0.099 114.721 114.554 0.112 0.000 2.883 177 T HA 0.384 4.671 4.350 -0.105 0.000 0.284 177 T C 0.499 175.256 174.700 0.095 0.000 1.041 177 T CA -0.630 61.513 62.100 0.072 0.000 1.007 177 T CB 1.496 70.388 68.868 0.040 0.000 1.220 177 T HN 0.405 nan 8.240 nan 0.000 0.552 178 D N 0.374 120.807 120.400 0.055 0.000 2.348 178 D HA 0.002 4.579 4.640 -0.105 0.000 0.216 178 D C 1.023 177.349 176.300 0.043 0.000 0.970 178 D CA 0.538 54.566 54.000 0.047 0.000 0.889 178 D CB -0.158 40.641 40.800 -0.002 0.000 0.912 178 D HN 0.435 nan 8.370 nan 0.000 0.524 179 N N -0.008 118.725 118.700 0.054 0.000 2.370 179 N HA 0.081 4.758 4.740 -0.105 0.000 0.198 179 N C 0.183 175.812 175.510 0.197 0.000 1.156 179 N CA 0.249 53.344 53.050 0.075 0.000 0.839 179 N CB 0.486 38.980 38.487 0.011 0.000 0.989 179 N HN 0.287 nan 8.380 nan 0.000 0.468 180 M N -0.062 119.684 119.600 0.243 0.000 2.619 180 M HA 0.491 4.908 4.480 -0.105 0.000 0.297 180 M C -1.122 175.358 176.300 0.301 0.000 1.229 180 M CA -1.076 54.365 55.300 0.235 0.000 0.860 180 M CB 2.501 35.269 32.600 0.280 0.000 1.741 180 M HN -0.062 nan 8.290 nan 0.000 0.462 181 F N -0.251 119.761 119.950 0.103 0.000 2.643 181 F HA 0.911 5.375 4.527 -0.105 0.000 0.314 181 F C -1.048 174.624 175.800 -0.213 0.000 1.096 181 F CA -1.542 56.428 58.000 -0.050 0.000 0.953 181 F CB 0.861 39.768 39.000 -0.156 0.000 1.345 181 F HN 0.863 nan 8.300 nan 0.000 0.468 182 c N 1.641 120.148 118.600 -0.155 0.000 2.779 182 c HA 1.030 5.537 4.570 -0.105 0.000 0.314 182 c C -0.667 173.305 174.090 -0.197 0.000 1.231 182 c CA -0.056 55.948 56.329 -0.542 0.000 1.652 182 c CB 0.841 42.590 42.510 -1.268 0.000 2.198 182 c HN 1.627 nan 8.230 nan 0.000 0.483 183 A N 1.394 124.149 122.820 -0.108 0.000 2.520 183 A HA 0.734 4.991 4.320 -0.105 0.000 0.298 183 A C -1.559 176.093 177.584 0.113 0.000 1.051 183 A CA -0.432 51.600 52.037 -0.008 0.000 0.690 183 A CB 0.645 19.643 19.000 -0.002 0.000 1.281 183 A HN 0.905 nan 8.150 nan 0.000 0.402 184 Y N 0.996 121.420 120.300 0.207 0.000 2.326 184 Y HA 0.283 4.770 4.550 -0.106 0.000 0.333 184 Y C 1.493 177.524 175.900 0.218 0.000 1.240 184 Y CA 0.291 58.496 58.100 0.174 0.000 1.365 184 Y CB 1.082 39.603 38.460 0.102 0.000 1.289 184 Y HN 0.788 nan 8.280 nan 0.000 0.548 185 K N 1.156 121.789 120.400 0.387 0.000 2.365 185 K HA -0.001 4.256 4.320 -0.105 0.000 0.197 185 K C 0.026 176.728 176.600 0.171 0.000 1.042 185 K CA 0.218 56.677 56.287 0.288 0.000 0.987 185 K CB 0.018 32.661 32.500 0.239 0.000 0.779 185 K HN 0.544 nan 8.250 nan 0.000 0.484 186 K N 1.092 121.259 120.400 -0.389 0.000 2.355 186 K HA -0.285 3.972 4.320 -0.105 0.000 0.431 186 K C 0.055 176.420 176.600 -0.392 0.000 1.858 186 K CA 1.392 57.347 56.287 -0.553 0.000 1.425 186 K CB -0.317 31.472 32.500 -1.185 0.000 1.203 186 K HN 0.347 nan 8.250 nan 0.000 0.676 187 R N -0.933 119.492 120.500 -0.124 0.000 2.929 187 R HA 0.783 5.060 4.340 -0.105 0.000 0.259 187 R C -0.377 176.071 176.300 0.246 0.000 1.141 187 R CA -0.658 55.527 56.100 0.141 0.000 0.991 187 R CB 1.602 31.944 30.300 0.071 0.000 1.287 187 R HN 1.045 nan 8.270 nan 0.000 0.450 188 G N 0.184 109.106 108.800 0.203 0.000 2.348 188 G HA2 0.312 4.209 3.960 -0.105 0.000 0.606 188 G HA3 0.312 4.209 3.960 -0.105 0.000 0.606 188 G C -2.054 172.943 174.900 0.162 0.000 1.466 188 G CA -0.161 45.046 45.100 0.178 0.000 0.950 188 G HN 0.751 nan 8.290 nan 0.000 0.657 189 D N -0.979 119.503 120.400 0.136 0.000 2.755 189 D HA 0.704 5.281 4.640 -0.105 0.000 0.277 189 D C 0.297 176.676 176.300 0.131 0.000 1.261 189 D CA 0.630 54.711 54.000 0.135 0.000 0.759 189 D CB 1.423 42.280 40.800 0.095 0.000 1.279 189 D HN 1.262 nan 8.370 nan 0.000 0.420 190 A N -0.003 122.899 122.820 0.137 0.000 2.313 190 A HA 0.677 4.934 4.320 -0.105 0.000 0.261 190 A C 0.155 177.799 177.584 0.100 0.000 1.090 190 A CA -0.076 52.038 52.037 0.128 0.000 0.807 190 A CB 0.614 19.683 19.000 0.115 0.000 1.055 190 A HN 0.652 nan 8.150 nan 0.000 0.492 191 C N -0.823 118.543 119.300 0.109 0.000 3.335 191 C HA 0.523 4.920 4.460 -0.105 0.000 0.356 191 C C -0.607 174.449 174.990 0.111 0.000 1.570 191 C CA -0.651 58.427 59.018 0.101 0.000 1.271 191 C CB 0.595 28.394 27.740 0.099 0.000 1.873 191 C HN 0.952 nan 8.230 nan 0.000 0.439 192 E N 0.816 121.076 120.200 0.099 0.000 2.529 192 E HA 0.344 4.631 4.350 -0.105 0.000 0.259 192 E C 1.002 177.661 176.600 0.099 0.000 0.966 192 E CA 1.303 57.756 56.400 0.089 0.000 0.937 192 E CB 0.087 29.829 29.700 0.071 0.000 0.923 192 E HN 1.279 nan 8.360 nan 0.000 0.468 193 G N 3.770 112.596 108.800 0.044 0.000 2.258 193 G HA2 -0.261 3.636 3.960 -0.105 0.000 0.233 193 G HA3 -0.261 3.636 3.960 -0.105 0.000 0.233 193 G C 0.626 175.616 174.900 0.149 0.000 1.006 193 G CA 0.179 45.263 45.100 -0.028 0.000 0.620 193 G HN 0.599 nan 8.290 nan 0.000 0.511 194 D N 1.073 121.590 120.400 0.195 0.000 2.323 194 D HA 0.170 4.747 4.640 -0.105 0.000 0.209 194 D C 1.450 177.861 176.300 0.185 0.000 0.973 194 D CA 0.789 54.922 54.000 0.221 0.000 0.874 194 D CB -0.002 40.909 40.800 0.185 0.000 0.930 194 D HN 0.363 nan 8.370 nan 0.000 0.521 195 S N -0.599 115.191 115.700 0.151 0.000 2.561 195 S HA 0.235 4.642 4.470 -0.105 0.000 0.294 195 S C 1.559 176.211 174.600 0.087 0.000 1.294 195 S CA 0.979 59.270 58.200 0.153 0.000 1.055 195 S CB 0.743 64.045 63.200 0.171 0.000 0.819 195 S HN 0.502 nan 8.310 nan 0.000 0.503 196 G N 2.183 111.036 108.800 0.088 0.000 2.253 196 G HA2 -0.199 3.698 3.960 -0.105 0.000 0.251 196 G HA3 -0.199 3.698 3.960 -0.105 0.000 0.251 196 G C 0.452 175.450 174.900 0.165 0.000 0.998 196 G CA 0.099 45.246 45.100 0.079 0.000 0.621 196 G HN 1.131 nan 8.290 nan 0.000 0.524 197 G N 0.661 109.580 108.800 0.199 0.000 2.621 197 G HA2 0.625 4.522 3.960 -0.105 0.000 0.271 197 G HA3 0.625 4.522 3.960 -0.105 0.000 0.271 197 G C -2.236 172.813 174.900 0.249 0.000 1.236 197 G CA -0.294 44.941 45.100 0.225 0.000 0.958 197 G HN 0.372 nan 8.290 nan 0.000 0.512 198 P HA 0.320 nan 4.420 nan 0.000 0.292 198 P C -1.493 175.976 177.300 0.282 0.000 1.283 198 P CA -0.615 62.639 63.100 0.257 0.000 0.835 198 P CB 1.628 33.459 31.700 0.218 0.000 1.017 199 F N 4.966 125.003 119.950 0.145 0.000 2.332 199 F HA 0.410 4.874 4.527 -0.104 0.000 0.368 199 F C -0.591 175.269 175.800 0.101 0.000 1.110 199 F CA -0.616 57.423 58.000 0.066 0.000 1.087 199 F CB 0.592 39.514 39.000 -0.130 0.000 1.235 199 F HN 0.162 nan 8.300 nan 0.000 0.470 200 V N 4.191 124.003 119.914 -0.170 0.000 2.919 200 V HA 0.719 4.777 4.120 -0.105 0.000 0.316 200 V C -0.635 175.470 176.094 0.018 0.000 1.077 200 V CA -1.019 61.301 62.300 0.032 0.000 0.977 200 V CB 2.082 33.992 31.823 0.145 0.000 1.039 200 V HN 0.807 nan 8.190 nan 0.000 0.441 201 M N 2.218 121.913 119.600 0.158 0.000 2.518 201 M HA 0.550 4.967 4.480 -0.105 0.000 0.300 201 M C -0.911 175.342 176.300 -0.079 0.000 1.175 201 M CA -0.579 54.744 55.300 0.038 0.000 0.890 201 M CB 2.762 35.360 32.600 -0.003 0.000 1.710 201 M HN 0.800 nan 8.290 nan 0.000 0.453 202 K N 1.119 121.234 120.400 -0.476 0.000 2.263 202 K HA 0.397 4.655 4.320 -0.105 0.000 0.272 202 K C 0.152 176.522 176.600 -0.383 0.000 1.033 202 K CA -0.201 55.592 56.287 -0.824 0.000 0.884 202 K CB 1.589 33.139 32.500 -1.584 0.000 1.107 202 K HN 0.732 nan 8.250 nan 0.000 0.460 203 S N 3.783 119.381 115.700 -0.170 0.000 2.154 203 S HA -0.174 4.234 4.470 -0.105 0.000 0.154 203 S C 0.782 175.295 174.600 -0.145 0.000 1.392 203 S CA 1.255 59.394 58.200 -0.101 0.000 2.418 203 S CB -0.450 62.781 63.200 0.053 0.000 0.325 203 S HN 1.040 nan 8.310 nan 0.000 0.348 204 N N 0.630 119.325 118.700 -0.009 0.000 2.048 204 N HA -0.378 4.299 4.740 -0.105 0.000 0.229 204 N C -0.061 175.443 175.510 -0.011 0.000 1.384 204 N CA 1.208 54.262 53.050 0.006 0.000 0.812 204 N CB -1.538 36.976 38.487 0.046 0.000 1.303 204 N HN 0.664 nan 8.380 nan 0.000 0.639 205 N N -1.343 117.327 118.700 -0.051 0.000 2.741 205 N HA -0.171 4.506 4.740 -0.105 0.000 0.251 205 N C -0.849 174.590 175.510 -0.118 0.000 1.112 205 N CA 1.333 54.323 53.050 -0.100 0.000 0.750 205 N CB -0.611 37.841 38.487 -0.057 0.000 1.119 205 N HN 0.555 nan 8.380 nan 0.000 0.561 206 R N -0.875 119.569 120.500 -0.093 0.000 2.540 206 R HA 0.417 4.694 4.340 -0.105 0.000 0.287 206 R C -0.542 175.612 176.300 -0.243 0.000 0.980 206 R CA -0.591 55.426 56.100 -0.138 0.000 0.966 206 R CB 0.729 30.892 30.300 -0.228 0.000 1.106 206 R HN 0.115 nan 8.270 nan 0.000 0.480 207 W N 1.777 122.945 121.300 -0.220 0.000 2.315 207 W HA 0.252 4.853 4.660 -0.098 0.000 0.316 207 W C -0.469 175.734 176.519 -0.527 0.000 1.211 207 W CA 0.173 57.365 57.345 -0.256 0.000 1.201 207 W CB 0.519 29.820 29.460 -0.266 0.000 1.184 207 W HN 0.390 nan 8.180 nan 0.000 0.544 208 Y N 1.250 121.547 120.300 -0.006 0.000 2.425 208 Y HA 0.198 4.686 4.550 -0.104 0.000 0.344 208 Y C 0.078 175.954 175.900 -0.040 0.000 0.969 208 Y CA -1.356 56.710 58.100 -0.057 0.000 1.052 208 Y CB 1.884 40.322 38.460 -0.035 0.000 1.215 208 Y HN 0.305 nan 8.280 nan 0.000 0.451 209 Q N 3.591 123.442 119.800 0.085 0.000 2.361 209 Q HA 0.193 4.471 4.340 -0.105 0.000 0.250 209 Q C 0.074 176.207 176.000 0.222 0.000 1.023 209 Q CA -0.304 55.560 55.803 0.101 0.000 0.915 209 Q CB 0.587 29.348 28.738 0.038 0.000 1.238 209 Q HN 0.757 nan 8.270 nan 0.000 0.451 210 M N 1.854 121.628 119.600 0.291 0.000 2.466 210 M HA 0.261 4.678 4.480 -0.105 0.000 0.265 210 M C 0.788 177.328 176.300 0.399 0.000 1.122 210 M CA 0.598 56.071 55.300 0.289 0.000 1.157 210 M CB -0.091 32.637 32.600 0.214 0.000 1.352 210 M HN 0.553 nan 8.290 nan 0.000 0.464 211 G N 0.178 109.270 108.800 0.487 0.000 2.680 211 G HA2 0.733 4.630 3.960 -0.105 0.000 0.290 211 G HA3 0.733 4.630 3.960 -0.105 0.000 0.290 211 G C -1.388 173.710 174.900 0.330 0.000 1.355 211 G CA -0.570 44.752 45.100 0.370 0.000 0.903 211 G HN 0.133 nan 8.290 nan 0.000 0.474 212 I N 0.672 121.401 120.570 0.265 0.000 2.436 212 I HA 0.240 4.347 4.170 -0.105 0.000 0.289 212 I C 0.012 176.283 176.117 0.257 0.000 1.010 212 I CA -1.013 60.444 61.300 0.260 0.000 1.098 212 I CB 2.328 40.444 38.000 0.193 0.000 1.266 212 I HN 0.104 nan 8.210 nan 0.000 0.434 213 V N 5.356 125.436 119.914 0.276 0.000 2.475 213 V HA -0.052 4.005 4.120 -0.105 0.000 0.292 213 V C 0.925 177.056 176.094 0.061 0.000 1.003 213 V CA 0.822 63.174 62.300 0.086 0.000 1.120 213 V CB 0.749 32.672 31.823 0.167 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.570 121.215 115.700 -0.092 0.000 2.877 214 S HA 0.315 4.722 4.470 -0.105 0.000 0.230 214 S C 0.001 174.703 174.600 0.170 0.000 0.999 214 S CA -0.021 58.269 58.200 0.150 0.000 0.866 214 S CB 0.532 63.826 63.200 0.156 0.000 0.819 214 S HN 0.853 nan 8.310 nan 0.000 0.607 215 W N -0.172 121.066 121.300 -0.102 0.000 3.066 215 W HA 0.673 5.269 4.660 -0.105 0.000 0.330 215 W C -0.518 175.995 176.519 -0.010 0.000 1.253 215 W CA -0.754 56.531 57.345 -0.100 0.000 1.187 215 W CB 0.394 29.760 29.460 -0.157 0.000 1.434 215 W HN 0.447 nan 8.180 nan 0.000 0.572 216 G N 0.315 109.280 108.800 0.274 0.000 2.682 216 G HA2 0.587 4.484 3.960 -0.105 0.000 0.290 216 G HA3 0.587 4.484 3.960 -0.105 0.000 0.290 216 G C -1.896 173.175 174.900 0.286 0.000 1.425 216 G CA -0.817 44.401 45.100 0.195 0.000 0.807 216 G HN 0.477 nan 8.290 nan 0.000 0.482 220 C N 0.527 119.856 119.300 0.049 0.000 3.206 220 C HA 0.806 5.203 4.460 -0.105 0.000 0.206 220 C C 0.239 175.253 174.990 0.041 0.000 1.836 220 C CA -0.586 58.463 59.018 0.051 0.000 1.382 220 C CB -1.449 26.328 27.740 0.061 0.000 2.405 220 C HN 0.604 nan 8.230 nan 0.000 0.516 221 R N 0.421 120.916 120.500 -0.009 0.000 3.329 221 R HA 0.154 4.432 4.340 -0.105 0.000 0.251 221 R C -2.060 174.206 176.300 -0.057 0.000 1.023 221 R CA -0.642 55.447 56.100 -0.019 0.000 1.009 221 R CB 0.899 31.194 30.300 -0.009 0.000 1.250 221 R HN 0.216 nan 8.270 nan 0.000 0.518 222 D N 0.593 120.970 120.400 -0.039 0.000 2.455 222 D HA 0.191 4.768 4.640 -0.105 0.000 0.241 222 D C 1.411 177.659 176.300 -0.087 0.000 1.138 222 D CA 2.010 55.978 54.000 -0.053 0.000 0.877 222 D CB 0.824 41.614 40.800 -0.017 0.000 1.187 222 D HN 0.769 nan 8.370 nan 0.000 0.451 223 G N 1.312 110.026 108.800 -0.143 0.000 2.189 223 G HA2 -0.266 3.631 3.960 -0.105 0.000 0.267 223 G HA3 -0.266 3.631 3.960 -0.105 0.000 0.267 223 G C 0.252 174.962 174.900 -0.316 0.000 0.975 223 G CA 0.358 45.360 45.100 -0.163 0.000 0.644 223 G HN 0.411 nan 8.290 nan 0.000 0.537 224 K N -0.557 119.586 120.400 -0.429 0.000 2.267 224 K HA 0.742 4.999 4.320 -0.105 0.000 0.246 224 K C -0.818 175.393 176.600 -0.648 0.000 0.954 224 K CA -0.729 55.347 56.287 -0.352 0.000 0.824 224 K CB 1.667 34.114 32.500 -0.088 0.000 1.167 224 K HN 0.182 nan 8.250 nan 0.000 0.431 225 Y N -1.224 119.089 120.300 0.022 0.000 2.570 225 Y HA 0.491 4.978 4.550 -0.105 0.000 0.345 225 Y C 0.929 176.697 175.900 -0.221 0.000 1.014 225 Y CA -1.054 56.970 58.100 -0.126 0.000 1.063 225 Y CB 1.814 40.104 38.460 -0.282 0.000 1.272 225 Y HN 0.689 nan 8.280 nan 0.000 0.477 226 G N 0.897 109.632 108.800 -0.107 0.000 2.395 226 G HA2 0.483 4.380 3.960 -0.105 0.000 0.283 226 G HA3 0.483 4.380 3.960 -0.105 0.000 0.283 226 G C -1.573 172.881 174.900 -0.743 0.000 1.178 226 G CA -0.186 44.734 45.100 -0.300 0.000 0.837 226 G HN 0.336 nan 8.290 nan 0.000 0.518 227 F N 0.477 119.841 119.950 -0.977 0.000 2.458 227 F HA 0.534 4.998 4.527 -0.105 0.000 0.336 227 F C -0.473 174.605 175.800 -1.203 0.000 1.114 227 F CA -0.429 56.914 58.000 -1.095 0.000 0.987 227 F CB 2.116 40.019 39.000 -1.828 0.000 1.130 227 F HN 0.342 nan 8.300 nan 0.000 0.458 228 Y N 0.269 120.188 120.300 -0.635 0.000 2.485 228 Y HA 0.429 4.915 4.550 -0.106 0.000 0.345 228 Y C 0.262 175.884 175.900 -0.463 0.000 0.998 228 Y CA -1.248 56.459 58.100 -0.656 0.000 1.059 228 Y CB 1.764 39.431 38.460 -1.321 0.000 1.234 228 Y HN 0.394 nan 8.280 nan 0.000 0.461 229 T N 2.433 116.956 114.554 -0.051 0.000 2.870 229 T HA -0.024 4.263 4.350 -0.105 0.000 0.300 229 T C -0.300 174.492 174.700 0.152 0.000 0.989 229 T CA -0.137 62.008 62.100 0.074 0.000 1.139 229 T CB -0.150 68.793 68.868 0.125 0.000 0.920 229 T HN 0.446 nan 8.240 nan 0.000 0.537 230 H N 4.422 123.580 119.070 0.147 0.000 3.067 230 H HA 0.191 4.684 4.556 -0.104 0.000 0.265 230 H C 0.977 176.444 175.328 0.232 0.000 1.234 230 H CA -0.619 55.608 56.048 0.299 0.000 1.452 230 H CB -0.071 29.864 29.762 0.288 0.000 1.527 230 H HN 0.381 nan 8.280 nan 0.000 0.486 231 V N 5.879 126.047 119.914 0.424 0.000 2.332 231 V HA -0.285 3.773 4.120 -0.105 0.000 0.248 231 V C 2.205 178.493 176.094 0.324 0.000 1.055 231 V CA 1.880 64.377 62.300 0.329 0.000 1.038 231 V CB -0.902 31.093 31.823 0.288 0.000 0.651 231 V HN 0.600 nan 8.190 nan 0.000 0.450 232 F N 1.203 121.367 119.950 0.358 0.000 2.171 232 F HA -0.142 4.322 4.527 -0.105 0.000 0.300 232 F C 2.537 178.447 175.800 0.183 0.000 1.090 232 F CA 1.584 59.740 58.000 0.260 0.000 1.293 232 F CB -0.301 38.846 39.000 0.245 0.000 1.013 232 F HN -0.029 nan 8.300 nan 0.000 0.486 233 R N -0.375 120.099 120.500 -0.043 0.000 2.152 233 R HA -0.066 4.211 4.340 -0.105 0.000 0.232 233 R C 1.305 177.481 176.300 -0.205 0.000 1.117 233 R CA 0.735 56.656 56.100 -0.298 0.000 0.981 233 R CB -0.256 29.826 30.300 -0.365 0.000 0.870 233 R HN 0.284 nan 8.270 nan 0.000 0.451 234 L N 0.386 121.574 121.223 -0.058 0.000 2.700 234 L HA 0.098 4.375 4.340 -0.105 0.000 0.234 234 L C 1.786 178.723 176.870 0.110 0.000 1.156 234 L CA 0.472 55.343 54.840 0.051 0.000 0.946 234 L CB -0.127 42.000 42.059 0.113 0.000 1.216 234 L HN 0.043 nan 8.230 nan 0.000 0.493 235 K N 1.001 121.364 120.400 -0.062 0.000 2.103 235 K HA -0.203 4.054 4.320 -0.105 0.000 0.207 235 K C 1.876 178.457 176.600 -0.031 0.000 1.048 235 K CA 1.515 57.771 56.287 -0.052 0.000 0.930 235 K CB 0.306 32.709 32.500 -0.161 0.000 0.716 235 K HN 0.026 nan 8.250 nan 0.000 0.444 236 K N -0.479 119.894 120.400 -0.045 0.000 2.057 236 K HA -0.174 4.084 4.320 -0.105 0.000 0.207 236 K C 1.593 178.215 176.600 0.037 0.000 1.049 236 K CA 1.713 57.993 56.287 -0.012 0.000 0.931 236 K CB -0.441 32.056 32.500 -0.005 0.000 0.714 236 K HN 0.353 nan 8.250 nan 0.000 0.440 237 W N 1.440 122.716 121.300 -0.040 0.000 2.355 237 W HA -0.143 4.454 4.660 -0.106 0.000 0.309 237 W C 1.462 177.931 176.519 -0.083 0.000 1.206 237 W CA 1.442 58.767 57.345 -0.034 0.000 1.284 237 W CB -0.258 29.246 29.460 0.074 0.000 1.145 237 W HN -0.049 nan 8.180 nan 0.000 0.502 238 I N 0.582 121.097 120.570 -0.092 0.000 2.127 238 I HA -0.414 3.693 4.170 -0.105 0.000 0.241 238 I C 2.619 178.439 176.117 -0.495 0.000 1.075 238 I CA 1.971 63.034 61.300 -0.395 0.000 1.334 238 I CB -0.869 37.076 38.000 -0.092 0.000 1.040 238 I HN 0.114 nan 8.210 nan 0.000 0.405 239 Q N 0.513 120.134 119.800 -0.299 0.000 2.124 239 Q HA -0.258 4.019 4.340 -0.105 0.000 0.202 239 Q C 2.272 178.081 176.000 -0.319 0.000 0.977 239 Q CA 1.574 57.214 55.803 -0.272 0.000 0.850 239 Q CB -0.198 28.452 28.738 -0.148 0.000 0.901 239 Q HN 0.474 nan 8.270 nan 0.000 0.429 240 K N 0.971 121.174 120.400 -0.329 0.000 2.002 240 K HA -0.150 4.107 4.320 -0.105 0.000 0.209 240 K C 2.111 178.446 176.600 -0.442 0.000 1.048 240 K CA 1.694 57.793 56.287 -0.313 0.000 0.930 240 K CB -0.399 31.946 32.500 -0.259 0.000 0.714 240 K HN 0.201 nan 8.250 nan 0.000 0.438 241 V N 0.597 120.080 119.914 -0.720 0.000 2.358 241 V HA -0.166 3.891 4.120 -0.105 0.000 0.246 241 V C 2.247 177.895 176.094 -0.743 0.000 1.047 241 V CA 1.421 63.236 62.300 -0.809 0.000 1.035 241 V CB -0.309 30.836 31.823 -1.130 0.000 0.658 241 V HN 0.368 nan 8.190 nan 0.000 0.452 242 I N 1.084 121.139 120.570 -0.858 0.000 2.142 242 I HA -0.106 4.001 4.170 -0.105 0.000 0.240 242 I C 1.318 177.209 176.117 -0.378 0.000 1.078 242 I CA 1.589 62.365 61.300 -0.873 0.000 1.343 242 I CB -0.649 36.788 38.000 -0.938 0.000 1.046 242 I HN 0.862 nan 8.210 nan 0.000 0.405 243 D N 0.000 120.213 120.400 -0.312 0.000 6.856 243 D HA 0.000 4.577 4.640 -0.105 0.000 0.175 243 D CA 0.000 53.897 54.000 -0.172 0.000 0.868 243 D CB 0.000 40.711 40.800 -0.148 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683