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 2z7q_1_A DATA FIRST_RESID 56 DATA SEQUENCE KADPSHFELL KVLGQGSFGK VFLVRKVTRP DSGHLYAMKV LXXXXXXXXX DATA SEQUENCE XXXXXXXXXI LADVNHPFVV KLHYAFQTEG KLYLILDFLR GGDLFTRLSK DATA SEQUENCE EVMFTEEDVK FYLAELALGL DHLHSLGIIY RDLKPENILL DEEGHIKLTD DATA SEQUENCE FGLSKEXXXX XXXXXXXXGT VEYMAPEVVN RQGHSHSADW WSYGVLMFEM DATA SEQUENCE LTGSLPFQGK DRKETMTLIL KAKLGMPQFL STEAQSLLRA LFKRNPANRL DATA SEQUENCE GSGPDGAEEI KRHVFYSTID WNKLYRREIK PPFKP 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 56 K HA 0.000 nan 4.320 nan 0.000 0.191 56 K C 0.000 176.584 176.600 -0.027 0.000 0.988 56 K CA 0.000 56.294 56.287 0.012 0.000 0.838 56 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 57 A N 1.789 124.506 122.820 -0.172 0.000 2.642 57 A HA 0.139 4.181 4.320 -0.463 0.000 0.228 57 A C -0.231 176.754 177.584 -0.998 0.000 1.045 57 A CA 1.746 53.444 52.037 -0.566 0.000 0.760 57 A CB -0.282 18.442 19.000 -0.460 0.000 0.958 57 A HN 0.746 nan 8.150 nan 0.000 0.505 58 D N 0.466 119.914 120.400 -1.585 0.000 2.751 58 D HA 0.334 4.696 4.640 -0.463 0.000 0.236 58 D C -2.381 173.358 176.300 -0.936 0.000 1.196 58 D CA -0.387 52.872 54.000 -1.235 0.000 0.741 58 D CB 1.089 41.296 40.800 -0.989 0.000 1.474 58 D HN 0.117 nan 8.370 nan 0.000 0.452 59 P HA -0.107 nan 4.420 nan 0.000 0.222 59 P C 0.994 178.304 177.300 0.017 0.000 1.147 59 P CA 0.939 63.949 63.100 -0.150 0.000 0.790 59 P CB 0.041 31.525 31.700 -0.360 0.000 0.780 60 S N -1.285 114.372 115.700 -0.072 0.000 2.515 60 S HA -0.124 4.068 4.470 -0.463 0.000 0.231 60 S C 1.659 176.309 174.600 0.084 0.000 0.987 60 S CA 0.328 58.543 58.200 0.025 0.000 0.936 60 S CB -1.636 61.577 63.200 0.021 0.000 0.766 60 S HN 0.370 nan 8.310 nan 0.000 0.528 61 H N -0.314 118.623 119.070 -0.221 0.000 2.556 61 H HA 0.248 4.526 4.556 -0.463 0.000 0.268 61 H C -0.752 174.147 175.328 -0.715 0.000 0.996 61 H CA 0.031 55.771 56.048 -0.513 0.000 1.157 61 H CB 0.059 29.354 29.762 -0.780 0.000 1.355 61 H HN 0.437 nan 8.280 nan 0.000 0.597 62 F N 1.282 121.250 119.950 0.031 0.000 2.539 62 F HA 0.186 4.435 4.527 -0.462 0.000 0.318 62 F C -0.106 175.711 175.800 0.029 0.000 1.135 62 F CA -1.343 56.686 58.000 0.048 0.000 0.915 62 F CB 1.481 40.532 39.000 0.085 0.000 1.176 62 F HN 0.044 nan 8.300 nan 0.000 0.440 63 E N 3.666 123.973 120.200 0.178 0.000 2.216 63 E HA 0.549 4.621 4.350 -0.463 0.000 0.279 63 E C -1.189 175.474 176.600 0.106 0.000 0.997 63 E CA -0.730 55.732 56.400 0.103 0.000 0.817 63 E CB 1.483 31.218 29.700 0.058 0.000 1.096 63 E HN 0.617 nan 8.360 nan 0.000 0.393 64 L N 4.505 125.764 121.223 0.060 0.000 2.367 64 L HA 0.097 4.160 4.340 -0.463 0.000 0.275 64 L C 0.906 177.814 176.870 0.063 0.000 1.129 64 L CA -0.276 54.593 54.840 0.048 0.000 0.839 64 L CB 0.347 42.395 42.059 -0.018 0.000 1.133 64 L HN 0.748 nan 8.230 nan 0.000 0.453 65 L N 2.984 124.251 121.223 0.073 0.000 2.349 65 L HA 0.199 4.262 4.340 -0.463 0.000 0.200 65 L C 0.451 177.361 176.870 0.068 0.000 1.064 65 L CA 0.477 55.348 54.840 0.052 0.000 0.821 65 L CB 0.092 42.161 42.059 0.017 0.000 1.027 65 L HN 0.674 nan 8.230 nan 0.000 0.476 66 K N -0.934 119.523 120.400 0.095 0.000 2.578 66 K HA 0.342 4.384 4.320 -0.463 0.000 0.269 66 K C -1.287 175.403 176.600 0.151 0.000 0.941 66 K CA -0.765 55.586 56.287 0.106 0.000 0.847 66 K CB 2.148 34.684 32.500 0.062 0.000 1.397 66 K HN -0.304 nan 8.250 nan 0.000 0.422 67 V N 4.110 124.101 119.914 0.128 0.000 2.276 67 V HA 0.003 3.846 4.120 -0.463 0.000 0.249 67 V C 1.383 177.428 176.094 -0.081 0.000 1.160 67 V CA -0.357 61.941 62.300 -0.005 0.000 1.042 67 V CB -0.084 31.722 31.823 -0.029 0.000 1.224 67 V HN 0.731 nan 8.190 nan 0.000 0.496 68 L N 3.560 124.741 121.223 -0.069 0.000 2.051 68 L HA 0.001 4.063 4.340 -0.463 0.000 0.214 68 L C 1.270 178.106 176.870 -0.057 0.000 1.076 68 L CA 2.457 57.285 54.840 -0.021 0.000 0.758 68 L CB -0.672 41.401 42.059 0.023 0.000 0.890 68 L HN 0.825 nan 8.230 nan 0.000 0.433 69 G N -2.740 105.968 108.800 -0.154 0.000 2.323 69 G HA2 0.410 4.093 3.960 -0.463 0.000 0.291 69 G HA3 0.410 4.093 3.960 -0.463 0.000 0.291 69 G C -1.652 173.129 174.900 -0.198 0.000 1.278 69 G CA -0.049 44.972 45.100 -0.132 0.000 0.860 69 G HN 0.181 nan 8.290 nan 0.000 0.504 70 Q N -0.947 118.776 119.800 -0.129 0.000 2.426 70 Q HA 0.599 4.661 4.340 -0.463 0.000 0.278 70 Q C -0.415 175.544 176.000 -0.068 0.000 1.007 70 Q CA -0.140 55.591 55.803 -0.121 0.000 0.850 70 Q CB 1.575 30.239 28.738 -0.123 0.000 1.427 70 Q HN 1.405 nan 8.270 nan 0.000 0.391 71 G N 0.156 108.929 108.800 -0.044 0.000 3.217 71 G HA2 0.369 4.051 3.960 -0.463 0.000 0.213 71 G HA3 0.369 4.051 3.960 -0.463 0.000 0.213 71 G C -0.325 174.585 174.900 0.017 0.000 1.294 71 G CA -0.414 44.676 45.100 -0.016 0.000 0.987 71 G HN 0.512 nan 8.290 nan 0.000 0.584 72 S N -0.476 115.258 115.700 0.057 0.000 2.671 72 S HA 0.229 4.421 4.470 -0.463 0.000 0.220 72 S C -0.205 174.559 174.600 0.273 0.000 0.951 72 S CA 0.147 58.413 58.200 0.111 0.000 0.932 72 S CB -0.201 63.056 63.200 0.096 0.000 0.777 72 S HN 0.312 nan 8.310 nan 0.000 0.508 73 F N 1.088 121.003 119.950 -0.059 0.000 2.739 73 F HA 0.473 4.724 4.527 -0.459 0.000 0.366 73 F C 0.753 176.510 175.800 -0.071 0.000 1.279 73 F CA 0.000 57.964 58.000 -0.060 0.000 1.151 73 F CB 0.707 39.671 39.000 -0.060 0.000 1.132 73 F HN 0.206 nan 8.300 nan 0.000 0.511 74 G N 0.824 109.614 108.800 -0.017 0.000 2.331 74 G HA2 0.112 3.795 3.960 -0.463 0.000 0.402 74 G HA3 0.112 3.795 3.960 -0.463 0.000 0.402 74 G C -1.699 173.154 174.900 -0.077 0.000 1.275 74 G CA -1.182 43.879 45.100 -0.064 0.000 1.003 74 G HN 0.100 nan 8.290 nan 0.000 0.500 75 K N -0.834 119.499 120.400 -0.111 0.000 2.318 75 K HA 0.737 4.780 4.320 -0.463 0.000 0.249 75 K C -0.758 175.646 176.600 -0.326 0.000 0.942 75 K CA -0.775 55.363 56.287 -0.248 0.000 0.808 75 K CB 2.265 34.588 32.500 -0.296 0.000 1.189 75 K HN 0.520 nan 8.250 nan 0.000 0.428 76 V N 4.505 124.153 119.914 -0.443 0.000 2.495 76 V HA 0.517 4.360 4.120 -0.463 0.000 0.298 76 V C -1.005 174.805 176.094 -0.474 0.000 1.031 76 V CA -0.742 61.381 62.300 -0.294 0.000 0.871 76 V CB 0.916 32.676 31.823 -0.105 0.000 0.988 76 V HN 0.574 nan 8.190 nan 0.000 0.432 77 F N 3.861 123.811 119.950 -0.001 0.000 2.561 77 F HA 0.652 4.902 4.527 -0.462 0.000 0.321 77 F C -0.258 175.530 175.800 -0.020 0.000 1.065 77 F CA -1.090 56.909 58.000 -0.002 0.000 0.934 77 F CB 1.735 40.739 39.000 0.007 0.000 1.215 77 F HN 0.317 nan 8.300 nan 0.000 0.471 78 L N 4.570 125.862 121.223 0.115 0.000 2.260 78 L HA 0.700 4.762 4.340 -0.463 0.000 0.289 78 L C -0.489 176.380 176.870 -0.003 0.000 1.057 78 L CA -0.441 54.337 54.840 -0.104 0.000 0.811 78 L CB 0.330 42.237 42.059 -0.253 0.000 1.184 78 L HN 0.488 nan 8.230 nan 0.000 0.429 79 V N 3.093 123.030 119.914 0.039 0.000 3.113 79 V HA 0.731 4.573 4.120 -0.463 0.000 0.316 79 V C -0.602 175.605 176.094 0.189 0.000 1.125 79 V CA -1.044 61.345 62.300 0.149 0.000 1.026 79 V CB 1.882 33.848 31.823 0.238 0.000 1.080 79 V HN 0.894 nan 8.190 nan 0.000 0.444 80 R N 1.525 122.168 120.500 0.238 0.000 2.483 80 R HA 0.441 4.503 4.340 -0.463 0.000 0.303 80 R C -0.646 175.803 176.300 0.248 0.000 0.987 80 R CA -0.645 55.583 56.100 0.214 0.000 0.881 80 R CB 1.690 32.052 30.300 0.104 0.000 1.177 80 R HN 0.973 nan 8.270 nan 0.000 0.451 81 K N 3.012 123.593 120.400 0.301 0.000 2.412 81 K HA 0.056 4.098 4.320 -0.463 0.000 0.281 81 K C 0.867 177.416 176.600 -0.085 0.000 1.027 81 K CA -0.046 56.238 56.287 -0.004 0.000 0.989 81 K CB 0.956 33.505 32.500 0.081 0.000 0.935 81 K HN 0.532 nan 8.250 nan 0.000 0.475 82 V N -0.030 119.756 119.914 -0.213 0.000 3.660 82 V HA 0.135 3.978 4.120 -0.463 0.000 0.276 82 V C 0.323 176.287 176.094 -0.215 0.000 1.317 82 V CA -0.062 62.143 62.300 -0.159 0.000 1.097 82 V CB 0.536 32.279 31.823 -0.132 0.000 0.863 82 V HN 0.582 nan 8.190 nan 0.000 0.438 83 T N 1.707 116.073 114.554 -0.314 0.000 2.895 83 T HA 0.564 4.637 4.350 -0.463 0.000 0.283 83 T C 0.080 174.647 174.700 -0.222 0.000 1.014 83 T CA -0.454 61.450 62.100 -0.327 0.000 1.037 83 T CB 1.771 70.317 68.868 -0.536 0.000 1.006 83 T HN 0.383 nan 8.240 nan 0.000 0.468 84 R N 2.442 122.839 120.500 -0.171 0.000 2.774 84 R HA 0.194 4.256 4.340 -0.463 0.000 0.269 84 R C -1.139 175.106 176.300 -0.092 0.000 1.068 84 R CA -1.287 54.745 56.100 -0.114 0.000 1.180 84 R CB 0.146 30.393 30.300 -0.088 0.000 1.077 84 R HN 0.444 nan 8.270 nan 0.000 0.513 85 P HA -0.035 nan 4.420 nan 0.000 0.240 85 P C -0.518 176.707 177.300 -0.125 0.000 1.190 85 P CA 0.804 63.868 63.100 -0.060 0.000 0.781 85 P CB 0.320 32.007 31.700 -0.023 0.000 0.931 86 D N -0.066 120.229 120.400 -0.174 0.000 2.491 86 D HA 0.008 4.370 4.640 -0.463 0.000 0.228 86 D C 0.155 176.270 176.300 -0.308 0.000 1.183 86 D CA -0.306 53.400 54.000 -0.490 0.000 0.827 86 D CB -0.614 39.944 40.800 -0.402 0.000 0.989 86 D HN 0.042 nan 8.370 nan 0.000 0.494 87 S N -0.767 114.852 115.700 -0.135 0.000 2.558 87 S HA 0.359 4.551 4.470 -0.463 0.000 0.293 87 S C 1.521 176.153 174.600 0.054 0.000 1.292 87 S CA 0.252 58.420 58.200 -0.053 0.000 1.063 87 S CB 0.961 64.119 63.200 -0.070 0.000 0.831 87 S HN 0.698 nan 8.310 nan 0.000 0.499 88 G N 1.653 110.502 108.800 0.083 0.000 2.258 88 G HA2 -0.227 3.456 3.960 -0.463 0.000 0.233 88 G HA3 -0.227 3.456 3.960 -0.463 0.000 0.233 88 G C 0.069 175.073 174.900 0.173 0.000 1.006 88 G CA 0.092 45.264 45.100 0.119 0.000 0.620 88 G HN 0.958 nan 8.290 nan 0.000 0.511 89 H N 0.631 119.693 119.070 -0.012 0.000 2.848 89 H HA 0.392 4.671 4.556 -0.463 0.000 0.341 89 H C 0.677 175.892 175.328 -0.189 0.000 1.060 89 H CA -0.042 55.928 56.048 -0.130 0.000 1.444 89 H CB 0.752 30.385 29.762 -0.216 0.000 1.446 89 H HN 0.190 nan 8.280 nan 0.000 0.583 90 L N 4.102 125.233 121.223 -0.154 0.000 2.350 90 L HA 0.278 4.341 4.340 -0.463 0.000 0.275 90 L C -0.662 176.077 176.870 -0.218 0.000 1.099 90 L CA -0.103 54.681 54.840 -0.094 0.000 0.808 90 L CB 0.409 42.466 42.059 -0.003 0.000 1.149 90 L HN 0.569 nan 8.230 nan 0.000 0.442 91 Y N 0.331 120.718 120.300 0.146 0.000 2.644 91 Y HA 0.628 4.900 4.550 -0.463 0.000 0.338 91 Y C -0.127 175.840 175.900 0.112 0.000 1.119 91 Y CA -1.091 57.132 58.100 0.205 0.000 1.060 91 Y CB 1.955 40.567 38.460 0.254 0.000 1.294 91 Y HN 0.503 nan 8.280 nan 0.000 0.472 92 A N 2.339 125.396 122.820 0.396 0.000 2.260 92 A HA 0.646 4.689 4.320 -0.463 0.000 0.314 92 A C -0.858 176.845 177.584 0.198 0.000 1.257 92 A CA -0.565 51.628 52.037 0.260 0.000 0.871 92 A CB 0.355 19.546 19.000 0.318 0.000 1.166 92 A HN 0.762 nan 8.150 nan 0.000 0.522 93 M N 3.466 123.162 119.600 0.160 0.000 2.180 93 M HA 0.428 4.631 4.480 -0.463 0.000 0.350 93 M C -0.622 175.762 176.300 0.141 0.000 1.125 93 M CA -0.244 55.123 55.300 0.111 0.000 1.031 93 M CB 0.812 33.469 32.600 0.095 0.000 1.623 93 M HN 0.645 nan 8.290 nan 0.000 0.451 94 K N 4.325 124.749 120.400 0.040 0.000 2.221 94 K HA 0.631 4.673 4.320 -0.463 0.000 0.258 94 K C -1.333 175.209 176.600 -0.098 0.000 0.944 94 K CA -0.771 55.514 56.287 -0.004 0.000 0.823 94 K CB 1.744 34.230 32.500 -0.023 0.000 1.113 94 K HN 0.635 nan 8.250 nan 0.000 0.431 95 V N 2.386 122.238 119.914 -0.104 0.000 2.448 95 V HA 0.607 4.449 4.120 -0.463 0.000 0.295 95 V C -0.955 175.023 176.094 -0.193 0.000 1.025 95 V CA -0.886 61.254 62.300 -0.266 0.000 0.859 95 V CB 1.039 32.684 31.823 -0.297 0.000 0.988 95 V HN 0.549 nan 8.190 nan 0.000 0.431 116 L N 4.074 125.333 121.223 0.060 0.000 2.361 116 L HA 0.602 4.665 4.340 -0.463 0.000 0.278 116 L C 1.347 178.291 176.870 0.123 0.000 1.113 116 L CA 0.562 55.447 54.840 0.074 0.000 0.849 116 L CB 0.768 42.864 42.059 0.061 0.000 1.155 116 L HN 0.587 nan 8.230 nan 0.000 0.452 117 A N 1.640 124.522 122.820 0.103 0.000 2.324 117 A HA 0.129 4.172 4.320 -0.463 0.000 0.220 117 A C 0.467 178.151 177.584 0.165 0.000 1.209 117 A CA -0.012 52.095 52.037 0.116 0.000 0.918 117 A CB -0.050 18.965 19.000 0.026 0.000 0.959 117 A HN 0.679 nan 8.150 nan 0.000 0.507 118 D N 0.589 121.064 120.400 0.125 0.000 2.473 118 D HA 0.454 4.817 4.640 -0.463 0.000 0.226 118 D C -0.934 175.423 176.300 0.095 0.000 1.089 118 D CA 0.015 54.074 54.000 0.097 0.000 0.883 118 D CB 0.822 41.652 40.800 0.050 0.000 1.029 118 D HN -0.047 nan 8.370 nan 0.000 0.517 119 V N 3.639 123.623 119.914 0.117 0.000 2.628 119 V HA 0.451 4.293 4.120 -0.463 0.000 0.306 119 V C -0.096 176.037 176.094 0.065 0.000 1.045 119 V CA -1.077 61.265 62.300 0.071 0.000 0.905 119 V CB 1.901 33.686 31.823 -0.063 0.000 0.997 119 V HN 0.505 nan 8.190 nan 0.000 0.436 120 N N 2.653 121.411 118.700 0.097 0.000 2.518 120 N HA 0.457 4.920 4.740 -0.463 0.000 0.254 120 N C -1.063 174.422 175.510 -0.041 0.000 0.979 120 N CA -0.283 52.780 53.050 0.022 0.000 0.930 120 N CB 0.403 38.897 38.487 0.012 0.000 1.152 120 N HN 0.857 nan 8.380 nan 0.000 0.505 121 H N 2.757 121.686 119.070 -0.235 0.000 3.094 121 H HA 0.247 4.526 4.556 -0.462 0.000 0.346 121 H C -2.371 172.711 175.328 -0.409 0.000 1.238 121 H CA -1.244 54.562 56.048 -0.403 0.000 1.209 121 H CB 2.094 31.556 29.762 -0.498 0.000 1.911 121 H HN 0.325 nan 8.280 nan 0.000 0.540 122 P HA -0.028 nan 4.420 nan 0.000 0.219 122 P C 0.424 177.295 177.300 -0.715 0.000 1.146 122 P CA 1.382 63.891 63.100 -0.985 0.000 0.808 122 P CB 0.026 30.724 31.700 -1.669 0.000 0.779 123 F N -2.313 117.760 119.950 0.205 0.000 2.698 123 F HA 0.206 4.461 4.527 -0.453 0.000 0.304 123 F C 0.252 176.100 175.800 0.081 0.000 1.108 123 F CA -0.526 57.568 58.000 0.157 0.000 1.263 123 F CB 0.696 39.790 39.000 0.157 0.000 1.013 123 F HN -0.386 nan 8.300 nan 0.000 0.532 124 V N 0.961 120.975 119.914 0.166 0.000 2.540 124 V HA 0.251 4.093 4.120 -0.463 0.000 0.302 124 V C 0.054 176.230 176.094 0.135 0.000 1.035 124 V CA -1.286 61.038 62.300 0.040 0.000 0.873 124 V CB 2.379 34.089 31.823 -0.188 0.000 0.992 124 V HN -0.127 nan 8.190 nan 0.000 0.428 125 V N 4.845 124.915 119.914 0.260 0.000 2.814 125 V HA 0.093 3.935 4.120 -0.463 0.000 0.307 125 V C 0.451 176.668 176.094 0.205 0.000 1.089 125 V CA 0.388 62.836 62.300 0.246 0.000 1.212 125 V CB 1.034 33.016 31.823 0.265 0.000 0.912 125 V HN 0.955 nan 8.190 nan 0.000 0.497 126 K N 5.357 125.830 120.400 0.121 0.000 2.156 126 K HA 0.477 4.519 4.320 -0.463 0.000 0.271 126 K C -0.961 175.582 176.600 -0.096 0.000 0.995 126 K CA -0.834 55.440 56.287 -0.022 0.000 0.890 126 K CB 1.371 33.782 32.500 -0.149 0.000 1.073 126 K HN 0.594 nan 8.250 nan 0.000 0.454 127 L N 5.691 126.846 121.223 -0.113 0.000 2.257 127 L HA 0.227 4.289 4.340 -0.463 0.000 0.290 127 L C 0.548 177.272 176.870 -0.243 0.000 1.044 127 L CA 0.237 55.028 54.840 -0.081 0.000 0.810 127 L CB 0.670 42.729 42.059 0.000 0.000 1.193 127 L HN 0.810 nan 8.230 nan 0.000 0.425 128 H N 4.491 123.526 119.070 -0.058 0.000 2.388 128 H HA 0.162 4.440 4.556 -0.463 0.000 0.304 128 H C -0.518 174.498 175.328 -0.520 0.000 1.049 128 H CA 0.857 56.717 56.048 -0.313 0.000 1.371 128 H CB 0.308 29.842 29.762 -0.380 0.000 1.436 128 H HN 0.483 nan 8.280 nan 0.000 0.544 129 Y N -0.709 119.683 120.300 0.154 0.000 2.576 129 Y HA 0.594 4.867 4.550 -0.462 0.000 0.346 129 Y C -0.515 175.467 175.900 0.135 0.000 1.018 129 Y CA -1.247 56.968 58.100 0.192 0.000 1.050 129 Y CB 2.179 40.832 38.460 0.322 0.000 1.280 129 Y HN 0.033 nan 8.280 nan 0.000 0.474 130 A N 2.711 125.747 122.820 0.359 0.000 2.466 130 A HA 0.782 4.824 4.320 -0.463 0.000 0.284 130 A C -1.720 176.011 177.584 0.245 0.000 1.049 130 A CA -0.553 51.569 52.037 0.141 0.000 0.760 130 A CB 0.153 19.206 19.000 0.088 0.000 1.274 130 A HN 0.672 nan 8.150 nan 0.000 0.412 131 F N -0.511 119.491 119.950 0.086 0.000 2.645 131 F HA 0.768 5.018 4.527 -0.462 0.000 0.310 131 F C -0.628 175.218 175.800 0.077 0.000 1.102 131 F CA -0.896 57.132 58.000 0.046 0.000 0.952 131 F CB 1.767 40.753 39.000 -0.023 0.000 1.326 131 F HN 0.492 nan 8.300 nan 0.000 0.456 132 Q N 1.421 121.348 119.800 0.211 0.000 2.348 132 Q HA 0.498 4.560 4.340 -0.463 0.000 0.265 132 Q C -1.457 174.653 176.000 0.182 0.000 0.998 132 Q CA -0.513 55.383 55.803 0.154 0.000 0.831 132 Q CB 1.738 30.532 28.738 0.093 0.000 1.251 132 Q HN 0.858 nan 8.270 nan 0.000 0.456 133 T N 4.263 118.963 114.554 0.244 0.000 2.756 133 T HA 0.166 4.239 4.350 -0.463 0.000 0.290 133 T C -0.800 174.004 174.700 0.173 0.000 0.985 133 T CA -0.571 61.645 62.100 0.194 0.000 0.955 133 T CB 0.682 69.676 68.868 0.210 0.000 0.930 133 T HN 0.589 nan 8.240 nan 0.000 0.451 134 E N 2.020 122.279 120.200 0.098 0.000 3.557 134 E HA -0.043 4.029 4.350 -0.463 0.000 0.264 134 E C 1.354 177.988 176.600 0.057 0.000 0.847 134 E CA 1.116 57.554 56.400 0.064 0.000 0.966 134 E CB -0.216 29.510 29.700 0.043 0.000 0.905 134 E HN 1.054 nan 8.360 nan 0.000 0.567 135 G N 2.991 111.811 108.800 0.033 0.000 2.284 135 G HA2 -0.302 3.380 3.960 -0.463 0.000 0.230 135 G HA3 -0.302 3.380 3.960 -0.463 0.000 0.230 135 G C 0.035 174.930 174.900 -0.010 0.000 1.021 135 G CA 0.553 45.659 45.100 0.009 0.000 0.619 135 G HN 0.561 nan 8.290 nan 0.000 0.510 136 K N -0.185 120.222 120.400 0.012 0.000 2.482 136 K HA 0.810 4.853 4.320 -0.463 0.000 0.257 136 K C -1.409 175.187 176.600 -0.007 0.000 0.969 136 K CA -1.143 55.114 56.287 -0.050 0.000 0.842 136 K CB 2.742 35.155 32.500 -0.144 0.000 1.359 136 K HN 0.551 nan 8.250 nan 0.000 0.441 137 L N 2.099 123.262 121.223 -0.101 0.000 2.333 137 L HA 0.463 4.525 4.340 -0.463 0.000 0.280 137 L C -1.555 175.192 176.870 -0.204 0.000 1.004 137 L CA -0.968 53.833 54.840 -0.066 0.000 0.820 137 L CB 0.973 42.993 42.059 -0.065 0.000 1.247 137 L HN 0.575 nan 8.230 nan 0.000 0.416 138 Y N 5.063 125.100 120.300 -0.439 0.000 2.323 138 Y HA 0.535 4.807 4.550 -0.462 0.000 0.331 138 Y C -0.253 175.310 175.900 -0.562 0.000 1.092 138 Y CA -0.547 57.192 58.100 -0.601 0.000 1.150 138 Y CB 1.460 39.256 38.460 -1.107 0.000 1.200 138 Y HN 0.387 nan 8.280 nan 0.000 0.472 139 L N 5.175 126.266 121.223 -0.220 0.000 2.372 139 L HA 0.435 4.498 4.340 -0.463 0.000 0.274 139 L C -1.200 175.629 176.870 -0.068 0.000 0.988 139 L CA -0.613 54.151 54.840 -0.126 0.000 0.833 139 L CB 1.309 43.322 42.059 -0.077 0.000 1.236 139 L HN 0.454 nan 8.230 nan 0.000 0.410 140 I N 5.115 125.675 120.570 -0.017 0.000 2.297 140 I HA 0.432 4.325 4.170 -0.463 0.000 0.291 140 I C 0.052 176.270 176.117 0.168 0.000 1.033 140 I CA -0.114 61.203 61.300 0.028 0.000 1.253 140 I CB 0.962 38.966 38.000 0.008 0.000 1.396 140 I HN 0.486 nan 8.210 nan 0.000 0.476 141 L N 4.229 125.605 121.223 0.256 0.000 2.256 141 L HA 0.538 4.601 4.340 -0.463 0.000 0.261 141 L C 0.220 177.429 176.870 0.565 0.000 1.022 141 L CA -1.128 53.929 54.840 0.362 0.000 0.828 141 L CB 1.094 43.283 42.059 0.218 0.000 1.374 141 L HN 0.369 nan 8.230 nan 0.000 0.436 142 D N 0.722 121.441 120.400 0.531 0.000 2.449 142 D HA 0.016 4.379 4.640 -0.463 0.000 0.236 142 D C -0.789 175.770 176.300 0.432 0.000 1.149 142 D CA 0.566 54.864 54.000 0.497 0.000 0.878 142 D CB 0.780 41.793 40.800 0.355 0.000 1.198 142 D HN 0.285 nan 8.370 nan 0.000 0.446 143 F N 2.979 123.047 119.950 0.197 0.000 2.350 143 F HA 0.182 4.433 4.527 -0.461 0.000 0.365 143 F C -0.627 175.242 175.800 0.115 0.000 1.122 143 F CA -1.160 56.926 58.000 0.144 0.000 1.139 143 F CB 0.447 39.504 39.000 0.095 0.000 1.220 143 F HN -0.019 nan 8.300 nan 0.000 0.499 144 L N 7.518 128.651 121.223 -0.149 0.000 2.283 144 L HA 0.253 4.316 4.340 -0.463 0.000 0.287 144 L C 0.909 177.450 176.870 -0.548 0.000 1.073 144 L CA 0.035 54.731 54.840 -0.240 0.000 0.822 144 L CB 1.087 43.138 42.059 -0.014 0.000 1.186 144 L HN 0.764 nan 8.230 nan 0.000 0.436 145 R N 2.134 122.286 120.500 -0.580 0.000 2.240 145 R HA 0.038 4.100 4.340 -0.463 0.000 0.203 145 R C 1.907 178.101 176.300 -0.176 0.000 1.011 145 R CA 0.683 56.484 56.100 -0.499 0.000 1.007 145 R CB -0.112 29.971 30.300 -0.362 0.000 0.911 145 R HN 0.811 nan 8.270 nan 0.000 0.468 146 G N -0.255 108.491 108.800 -0.090 0.000 2.776 146 G HA2 0.269 3.952 3.960 -0.463 0.000 0.209 146 G HA3 0.269 3.952 3.960 -0.463 0.000 0.209 146 G C 0.600 175.541 174.900 0.068 0.000 1.145 146 G CA 0.346 45.455 45.100 0.015 0.000 0.791 146 G HN 0.541 nan 8.290 nan 0.000 0.530 147 G N 0.271 109.095 108.800 0.040 0.000 2.693 147 G HA2 -0.017 3.665 3.960 -0.463 0.000 0.226 147 G HA3 -0.017 3.665 3.960 -0.463 0.000 0.226 147 G C -0.376 174.574 174.900 0.083 0.000 1.354 147 G CA 0.037 45.182 45.100 0.076 0.000 0.873 147 G HN 0.988 nan 8.290 nan 0.000 0.562 148 D N -1.322 119.134 120.400 0.093 0.000 2.340 148 D HA 0.633 4.995 4.640 -0.463 0.000 0.243 148 D C 1.693 178.045 176.300 0.086 0.000 0.988 148 D CA -0.876 53.178 54.000 0.090 0.000 0.959 148 D CB 1.148 42.012 40.800 0.107 0.000 1.226 148 D HN 0.404 nan 8.370 nan 0.000 0.509 149 L N -0.119 121.141 121.223 0.063 0.000 2.131 149 L HA -0.066 3.997 4.340 -0.463 0.000 0.210 149 L C 1.986 178.931 176.870 0.125 0.000 1.092 149 L CA 0.899 55.779 54.840 0.066 0.000 0.759 149 L CB -0.446 41.627 42.059 0.024 0.000 0.903 149 L HN 0.517 nan 8.230 nan 0.000 0.435 150 F N 0.902 120.851 119.950 -0.002 0.000 2.134 150 F HA -0.244 4.003 4.527 -0.468 0.000 0.299 150 F C 2.492 178.291 175.800 -0.002 0.000 1.097 150 F CA 1.998 59.988 58.000 -0.017 0.000 1.264 150 F CB -0.220 38.764 39.000 -0.027 0.000 1.001 150 F HN -0.070 nan 8.300 nan 0.000 0.479 151 T N 0.612 115.237 114.554 0.120 0.000 2.720 151 T HA -0.236 3.837 4.350 -0.463 0.000 0.268 151 T C 2.123 176.795 174.700 -0.047 0.000 1.037 151 T CA 1.630 63.748 62.100 0.030 0.000 1.144 151 T CB -0.369 68.563 68.868 0.107 0.000 0.864 151 T HN 0.253 nan 8.240 nan 0.000 0.444 152 R N 0.375 120.878 120.500 0.006 0.000 2.092 152 R HA 0.088 4.151 4.340 -0.463 0.000 0.231 152 R C 2.453 178.781 176.300 0.047 0.000 1.119 152 R CA 0.784 56.893 56.100 0.014 0.000 0.970 152 R CB -0.390 29.895 30.300 -0.025 0.000 0.864 152 R HN 0.365 nan 8.270 nan 0.000 0.440 153 L N 0.212 121.394 121.223 -0.069 0.000 2.083 153 L HA -0.173 3.890 4.340 -0.463 0.000 0.209 153 L C 2.442 179.107 176.870 -0.342 0.000 1.083 153 L CA 1.477 56.089 54.840 -0.381 0.000 0.752 153 L CB -0.346 41.408 42.059 -0.509 0.000 0.899 153 L HN 0.278 nan 8.230 nan 0.000 0.433 154 S N -0.300 115.159 115.700 -0.402 0.000 2.370 154 S HA -0.230 3.962 4.470 -0.463 0.000 0.226 154 S C 1.935 176.424 174.600 -0.185 0.000 1.033 154 S CA 1.522 59.505 58.200 -0.363 0.000 1.011 154 S CB 0.014 62.969 63.200 -0.409 0.000 0.852 154 S HN 0.381 nan 8.310 nan 0.000 0.457 155 K N 0.226 120.552 120.400 -0.123 0.000 2.062 155 K HA 0.044 4.086 4.320 -0.463 0.000 0.205 155 K C 2.092 178.664 176.600 -0.048 0.000 1.051 155 K CA 1.221 57.471 56.287 -0.061 0.000 0.941 155 K CB -0.032 32.453 32.500 -0.024 0.000 0.719 155 K HN 0.362 nan 8.250 nan 0.000 0.440 156 E N 0.208 120.388 120.200 -0.034 0.000 2.385 156 E HA -0.025 4.047 4.350 -0.463 0.000 0.194 156 E C 0.998 177.565 176.600 -0.055 0.000 1.013 156 E CA 0.359 56.760 56.400 0.002 0.000 0.866 156 E CB 0.450 30.235 29.700 0.141 0.000 0.832 156 E HN -0.027 nan 8.360 nan 0.000 0.500 157 V N 0.673 120.509 119.914 -0.130 0.000 2.070 157 V HA -0.321 3.522 4.120 -0.463 0.000 0.100 157 V C 0.257 176.236 176.094 -0.192 0.000 0.533 157 V CA 1.938 64.143 62.300 -0.160 0.000 1.406 157 V CB -2.133 29.622 31.823 -0.113 0.000 1.610 157 V HN 0.589 nan 8.190 nan 0.000 0.921 158 M N -4.092 115.375 119.600 -0.222 0.000 2.781 158 M HA 0.507 4.710 4.480 -0.463 0.000 0.242 158 M C -1.689 174.600 176.300 -0.018 0.000 0.828 158 M CA -0.663 54.504 55.300 -0.222 0.000 0.850 158 M CB 0.540 33.065 32.600 -0.124 0.000 1.708 158 M HN -0.125 nan 8.290 nan 0.000 0.597 159 F N 1.187 121.133 119.950 -0.007 0.000 2.440 159 F HA 0.789 5.033 4.527 -0.472 0.000 0.328 159 F C 1.154 176.969 175.800 0.025 0.000 1.070 159 F CA -0.469 57.538 58.000 0.012 0.000 1.011 159 F CB 1.647 40.691 39.000 0.075 0.000 1.226 159 F HN 0.760 nan 8.300 nan 0.000 0.491 160 T N -2.230 112.454 114.554 0.216 0.000 2.868 160 T HA 0.179 4.251 4.350 -0.463 0.000 0.292 160 T C 0.894 175.680 174.700 0.143 0.000 1.028 160 T CA -0.527 61.647 62.100 0.124 0.000 1.059 160 T CB 0.784 69.683 68.868 0.051 0.000 0.991 160 T HN 0.632 nan 8.240 nan 0.000 0.531 161 E N 0.328 120.605 120.200 0.128 0.000 2.153 161 E HA -0.197 3.875 4.350 -0.463 0.000 0.194 161 E C 1.984 178.637 176.600 0.088 0.000 0.988 161 E CA 1.473 57.969 56.400 0.161 0.000 0.811 161 E CB -0.063 29.737 29.700 0.166 0.000 0.746 161 E HN 0.929 nan 8.360 nan 0.000 0.466 162 E N 1.713 121.922 120.200 0.015 0.000 2.038 162 E HA -0.228 3.845 4.350 -0.463 0.000 0.195 162 E C 1.459 178.026 176.600 -0.056 0.000 1.000 162 E CA 1.957 58.329 56.400 -0.047 0.000 0.803 162 E CB -0.033 29.626 29.700 -0.069 0.000 0.750 162 E HN 0.072 nan 8.360 nan 0.000 0.448 163 D N -0.188 120.168 120.400 -0.073 0.000 2.117 163 D HA -0.118 4.244 4.640 -0.463 0.000 0.198 163 D C 2.078 178.333 176.300 -0.076 0.000 0.982 163 D CA 1.358 55.232 54.000 -0.211 0.000 0.828 163 D CB -0.295 40.352 40.800 -0.255 0.000 0.967 163 D HN 0.149 nan 8.370 nan 0.000 0.464 164 V N 0.928 120.945 119.914 0.172 0.000 2.343 164 V HA -0.240 3.602 4.120 -0.463 0.000 0.247 164 V C 2.415 178.699 176.094 0.316 0.000 1.051 164 V CA 1.563 64.059 62.300 0.325 0.000 1.036 164 V CB -0.427 31.589 31.823 0.323 0.000 0.654 164 V HN 0.198 nan 8.190 nan 0.000 0.451 165 K N -0.485 120.069 120.400 0.257 0.000 2.063 165 K HA -0.254 3.788 4.320 -0.463 0.000 0.208 165 K C 2.170 178.904 176.600 0.223 0.000 1.048 165 K CA 2.186 58.611 56.287 0.229 0.000 0.928 165 K CB -0.321 32.097 32.500 -0.137 0.000 0.713 165 K HN 0.430 nan 8.250 nan 0.000 0.442 166 F N 0.621 120.534 119.950 -0.062 0.000 2.075 166 F HA -0.234 4.015 4.527 -0.464 0.000 0.297 166 F C 1.808 177.578 175.800 -0.050 0.000 1.113 166 F CA 1.589 59.501 58.000 -0.146 0.000 1.218 166 F CB -0.550 38.251 39.000 -0.332 0.000 0.984 166 F HN 0.069 nan 8.300 nan 0.000 0.472 167 Y N 0.295 120.675 120.300 0.134 0.000 2.165 167 Y HA -0.260 4.006 4.550 -0.474 0.000 0.286 167 Y C 2.425 178.317 175.900 -0.013 0.000 1.155 167 Y CA 1.195 59.299 58.100 0.006 0.000 1.164 167 Y CB -0.473 38.086 38.460 0.165 0.000 0.978 167 Y HN 0.092 nan 8.280 nan 0.000 0.513 168 L N -0.833 120.566 121.223 0.292 0.000 2.201 168 L HA -0.186 3.876 4.340 -0.463 0.000 0.212 168 L C 2.681 179.797 176.870 0.410 0.000 1.105 168 L CA 0.686 55.721 54.840 0.324 0.000 0.775 168 L CB -0.654 41.617 42.059 0.354 0.000 0.913 168 L HN 0.230 nan 8.230 nan 0.000 0.440 169 A N 0.225 123.193 122.820 0.248 0.000 1.873 169 A HA -0.196 3.847 4.320 -0.463 0.000 0.215 169 A C 2.172 179.807 177.584 0.085 0.000 1.186 169 A CA 1.468 53.557 52.037 0.086 0.000 0.616 169 A CB -0.380 18.442 19.000 -0.298 0.000 0.823 169 A HN 0.422 nan 8.150 nan 0.000 0.442 170 E N -0.607 119.425 120.200 -0.280 0.000 2.110 170 E HA -0.185 3.887 4.350 -0.463 0.000 0.193 170 E C 1.923 178.388 176.600 -0.224 0.000 0.988 170 E CA 1.201 57.232 56.400 -0.615 0.000 0.804 170 E CB -0.296 28.601 29.700 -1.337 0.000 0.745 170 E HN 0.505 nan 8.360 nan 0.000 0.458 171 L N 1.165 122.391 121.223 0.005 0.000 2.093 171 L HA -0.062 4.001 4.340 -0.463 0.000 0.208 171 L C 2.208 179.232 176.870 0.257 0.000 1.085 171 L CA 1.829 56.775 54.840 0.176 0.000 0.755 171 L CB -0.643 41.592 42.059 0.293 0.000 0.904 171 L HN 0.001 nan 8.230 nan 0.000 0.435 172 A N -0.280 122.760 122.820 0.366 0.000 1.908 172 A HA -0.174 3.869 4.320 -0.463 0.000 0.218 172 A C 2.278 179.986 177.584 0.206 0.000 1.181 172 A CA 2.072 54.291 52.037 0.303 0.000 0.627 172 A CB -0.858 18.297 19.000 0.259 0.000 0.818 172 A HN 0.512 nan 8.150 nan 0.000 0.445 173 L N -0.949 120.437 121.223 0.270 0.000 2.005 173 L HA -0.118 3.944 4.340 -0.463 0.000 0.207 173 L C 2.893 179.830 176.870 0.111 0.000 1.072 173 L CA 1.243 56.272 54.840 0.316 0.000 0.744 173 L CB -0.972 41.459 42.059 0.621 0.000 0.895 173 L HN 0.500 nan 8.230 nan 0.000 0.433 174 G N -0.227 108.585 108.800 0.020 0.000 2.422 174 G HA2 -0.234 3.448 3.960 -0.463 0.000 0.218 174 G HA3 -0.234 3.448 3.960 -0.463 0.000 0.218 174 G C 1.660 176.361 174.900 -0.332 0.000 1.146 174 G CA 0.430 45.307 45.100 -0.372 0.000 0.769 174 G HN 0.208 nan 8.290 nan 0.000 0.547 175 L N 0.178 121.264 121.223 -0.229 0.000 2.017 175 L HA -0.075 3.988 4.340 -0.463 0.000 0.208 175 L C 2.602 179.127 176.870 -0.574 0.000 1.073 175 L CA 1.867 56.443 54.840 -0.441 0.000 0.745 175 L CB -0.264 41.526 42.059 -0.448 0.000 0.894 175 L HN 0.212 nan 8.230 nan 0.000 0.432 176 D N -1.077 119.208 120.400 -0.192 0.000 2.144 176 D HA -0.283 4.080 4.640 -0.463 0.000 0.199 176 D C 2.124 178.412 176.300 -0.021 0.000 0.984 176 D CA 1.305 55.308 54.000 0.005 0.000 0.834 176 D CB -0.087 40.791 40.800 0.130 0.000 0.955 176 D HN 0.387 nan 8.370 nan 0.000 0.465 177 H N 0.220 119.195 119.070 -0.159 0.000 2.321 177 H HA -0.070 4.207 4.556 -0.465 0.000 0.300 177 H C 2.348 177.569 175.328 -0.178 0.000 1.087 177 H CA 1.179 57.143 56.048 -0.140 0.000 1.319 177 H CB -0.165 29.457 29.762 -0.234 0.000 1.379 177 H HN 0.173 nan 8.280 nan 0.000 0.501 178 L N -0.125 120.896 121.223 -0.338 0.000 2.042 178 L HA -0.240 3.823 4.340 -0.463 0.000 0.210 178 L C 2.621 179.392 176.870 -0.166 0.000 1.076 178 L CA 1.567 56.193 54.840 -0.356 0.000 0.749 178 L CB -0.752 41.054 42.059 -0.422 0.000 0.893 178 L HN 0.458 nan 8.230 nan 0.000 0.432 179 H N -0.798 118.178 119.070 -0.157 0.000 2.352 179 H HA -0.170 4.105 4.556 -0.467 0.000 0.299 179 H C 2.594 177.849 175.328 -0.121 0.000 1.097 179 H CA 1.291 57.281 56.048 -0.097 0.000 1.311 179 H CB 0.052 29.797 29.762 -0.028 0.000 1.377 179 H HN 0.436 nan 8.280 nan 0.000 0.504 180 S N 0.930 116.619 115.700 -0.018 0.000 2.400 180 S HA -0.129 4.063 4.470 -0.463 0.000 0.232 180 S C 1.717 176.248 174.600 -0.115 0.000 1.025 180 S CA 0.997 59.153 58.200 -0.074 0.000 0.993 180 S CB -0.291 62.853 63.200 -0.093 0.000 0.808 180 S HN 0.160 nan 8.310 nan 0.000 0.478 181 L N 1.832 122.948 121.223 -0.178 0.000 2.627 181 L HA 0.392 4.454 4.340 -0.463 0.000 0.233 181 L C 1.782 178.606 176.870 -0.077 0.000 1.144 181 L CA 0.687 55.436 54.840 -0.151 0.000 0.892 181 L CB -0.940 40.988 42.059 -0.218 0.000 1.039 181 L HN 0.581 nan 8.230 nan 0.000 0.442 182 G N -0.009 108.761 108.800 -0.050 0.000 2.160 182 G HA2 -0.293 3.389 3.960 -0.463 0.000 0.251 182 G HA3 -0.293 3.389 3.960 -0.463 0.000 0.251 182 G C 0.323 175.223 174.900 -0.001 0.000 1.008 182 G CA 0.193 45.279 45.100 -0.023 0.000 0.724 182 G HN 0.340 nan 8.290 nan 0.000 0.514 183 I N 0.601 121.176 120.570 0.010 0.000 2.359 183 I HA 0.463 4.355 4.170 -0.463 0.000 0.294 183 I C 0.656 176.842 176.117 0.116 0.000 0.987 183 I CA -0.914 60.406 61.300 0.033 0.000 1.225 183 I CB 1.401 39.392 38.000 -0.014 0.000 1.366 183 I HN -0.048 nan 8.210 nan 0.000 0.466 184 I N 6.189 126.814 120.570 0.091 0.000 2.321 184 I HA 0.149 4.041 4.170 -0.463 0.000 0.291 184 I C -0.287 175.941 176.117 0.186 0.000 0.998 184 I CA -0.519 60.854 61.300 0.123 0.000 1.227 184 I CB 1.008 38.984 38.000 -0.039 0.000 1.368 184 I HN 0.600 nan 8.210 nan 0.000 0.466 185 Y N 7.181 127.527 120.300 0.078 0.000 2.623 185 Y HA 0.099 4.370 4.550 -0.466 0.000 0.341 185 Y C 1.783 177.731 175.900 0.078 0.000 1.292 185 Y CA -0.353 57.784 58.100 0.062 0.000 1.840 185 Y CB -0.039 38.429 38.460 0.013 0.000 1.865 185 Y HN 0.643 nan 8.280 nan 0.000 0.440 186 R N 1.079 121.681 120.500 0.170 0.000 2.103 186 R HA -0.195 3.868 4.340 -0.463 0.000 0.242 186 R C -0.114 176.174 176.300 -0.021 0.000 1.142 186 R CA 2.228 58.394 56.100 0.111 0.000 0.960 186 R CB 0.015 30.342 30.300 0.046 0.000 0.858 186 R HN 0.579 nan 8.270 nan 0.000 0.439 187 D N 0.730 121.052 120.400 -0.130 0.000 2.881 187 D HA 0.105 4.467 4.640 -0.463 0.000 0.240 187 D C -0.584 175.401 176.300 -0.526 0.000 1.249 187 D CA 0.003 53.858 54.000 -0.242 0.000 0.839 187 D CB 0.226 40.925 40.800 -0.167 0.000 1.042 187 D HN 0.163 nan 8.370 nan 0.000 0.475 188 L N 2.061 122.885 121.223 -0.664 0.000 2.410 188 L HA 0.265 4.327 4.340 -0.463 0.000 0.273 188 L C -0.175 176.435 176.870 -0.435 0.000 1.144 188 L CA 0.226 54.608 54.840 -0.764 0.000 0.863 188 L CB -0.109 41.667 42.059 -0.472 0.000 1.140 188 L HN 0.160 nan 8.230 nan 0.000 0.463 189 K N 3.490 123.632 120.400 -0.430 0.000 2.675 189 K HA 0.268 4.310 4.320 -0.463 0.000 0.280 189 K C -2.798 173.638 176.600 -0.273 0.000 0.993 189 K CA -1.181 54.737 56.287 -0.614 0.000 0.863 189 K CB 0.763 32.753 32.500 -0.851 0.000 1.438 189 K HN 0.062 nan 8.250 nan 0.000 0.389 190 P HA -0.248 nan 4.420 nan 0.000 0.217 190 P C 0.514 177.837 177.300 0.039 0.000 1.148 190 P CA 1.628 64.743 63.100 0.026 0.000 0.834 190 P CB 0.206 31.997 31.700 0.152 0.000 0.783 191 E N -0.267 119.903 120.200 -0.049 0.000 2.153 191 E HA -0.120 3.953 4.350 -0.463 0.000 0.194 191 E C 1.560 178.147 176.600 -0.021 0.000 0.988 191 E CA 0.948 57.316 56.400 -0.054 0.000 0.811 191 E CB -0.636 28.934 29.700 -0.216 0.000 0.746 191 E HN 0.286 nan 8.360 nan 0.000 0.466 192 N N 0.100 118.779 118.700 -0.035 0.000 2.322 192 N HA 0.036 4.499 4.740 -0.463 0.000 0.194 192 N C -0.602 174.984 175.510 0.127 0.000 1.126 192 N CA 0.263 53.339 53.050 0.043 0.000 0.845 192 N CB 0.573 39.081 38.487 0.035 0.000 0.976 192 N HN 0.081 nan 8.380 nan 0.000 0.475 193 I N 1.986 122.611 120.570 0.092 0.000 2.328 193 I HA 0.310 4.203 4.170 -0.463 0.000 0.287 193 I C 0.210 176.375 176.117 0.080 0.000 1.012 193 I CA -0.459 60.907 61.300 0.109 0.000 1.195 193 I CB 0.716 38.759 38.000 0.072 0.000 1.350 193 I HN -0.224 nan 8.210 nan 0.000 0.464 194 L N 6.245 127.532 121.223 0.106 0.000 2.352 194 L HA 0.602 4.664 4.340 -0.463 0.000 0.269 194 L C -0.287 176.645 176.870 0.103 0.000 1.034 194 L CA -0.851 54.045 54.840 0.095 0.000 0.806 194 L CB 2.034 44.156 42.059 0.105 0.000 1.244 194 L HN 0.333 nan 8.230 nan 0.000 0.447 195 L N 0.916 122.196 121.223 0.094 0.000 2.334 195 L HA 0.390 4.453 4.340 -0.463 0.000 0.276 195 L C -0.671 176.257 176.870 0.096 0.000 1.014 195 L CA -0.935 53.983 54.840 0.129 0.000 0.815 195 L CB 1.886 44.036 42.059 0.152 0.000 1.268 195 L HN 0.613 nan 8.230 nan 0.000 0.428 196 D N -0.289 120.187 120.400 0.127 0.000 2.466 196 D HA 0.030 4.392 4.640 -0.463 0.000 0.262 196 D C 0.737 177.061 176.300 0.040 0.000 1.177 196 D CA -0.645 53.396 54.000 0.068 0.000 1.035 196 D CB 0.650 41.519 40.800 0.114 0.000 1.105 196 D HN 0.605 nan 8.370 nan 0.000 0.551 197 E N -0.855 119.342 120.200 -0.004 0.000 2.273 197 E HA -0.255 3.817 4.350 -0.463 0.000 0.198 197 E C 1.252 177.849 176.600 -0.004 0.000 1.002 197 E CA 1.241 57.627 56.400 -0.024 0.000 0.828 197 E CB 0.131 29.810 29.700 -0.035 0.000 0.747 197 E HN 0.524 nan 8.360 nan 0.000 0.491 198 E N -1.601 118.637 120.200 0.064 0.000 2.086 198 E HA 0.022 4.095 4.350 -0.463 0.000 0.190 198 E C 1.373 177.985 176.600 0.019 0.000 0.975 198 E CA 0.671 57.123 56.400 0.087 0.000 0.813 198 E CB 0.361 30.222 29.700 0.269 0.000 0.768 198 E HN 0.389 nan 8.360 nan 0.000 0.457 199 G N 0.413 109.263 108.800 0.084 0.000 2.425 199 G HA2 -0.133 3.549 3.960 -0.463 0.000 0.177 199 G HA3 -0.133 3.549 3.960 -0.463 0.000 0.177 199 G C -0.317 174.702 174.900 0.199 0.000 0.999 199 G CA -0.456 44.684 45.100 0.067 0.000 0.723 199 G HN 0.199 nan 8.290 nan 0.000 0.491 200 H N 0.973 120.245 119.070 0.336 0.000 2.629 200 H HA 0.608 4.886 4.556 -0.463 0.000 0.357 200 H C 1.368 176.901 175.328 0.342 0.000 1.121 200 H CA 0.452 56.767 56.048 0.445 0.000 1.406 200 H CB 1.112 31.144 29.762 0.451 0.000 1.456 200 H HN 0.587 nan 8.280 nan 0.000 0.579 201 I N -0.548 120.254 120.570 0.387 0.000 2.834 201 I HA 0.412 4.304 4.170 -0.463 0.000 0.305 201 I C -0.589 175.721 176.117 0.321 0.000 1.008 201 I CA -0.802 60.653 61.300 0.258 0.000 1.273 201 I CB 0.993 39.069 38.000 0.126 0.000 1.432 201 I HN 0.239 nan 8.210 nan 0.000 0.557 202 K N 6.109 126.655 120.400 0.244 0.000 2.601 202 K HA 0.477 4.520 4.320 -0.463 0.000 0.249 202 K C -1.088 175.644 176.600 0.221 0.000 0.966 202 K CA -0.495 55.941 56.287 0.248 0.000 0.827 202 K CB 2.188 34.817 32.500 0.215 0.000 1.178 202 K HN 0.664 nan 8.250 nan 0.000 0.437 203 L N 1.540 122.889 121.223 0.211 0.000 2.426 203 L HA 0.321 4.383 4.340 -0.463 0.000 0.271 203 L C 0.873 177.955 176.870 0.352 0.000 1.169 203 L CA 0.135 55.112 54.840 0.229 0.000 0.836 203 L CB 0.822 42.885 42.059 0.006 0.000 1.112 203 L HN 0.532 nan 8.230 nan 0.000 0.465 204 T N 0.507 115.283 114.554 0.370 0.000 2.896 204 T HA 0.248 4.321 4.350 -0.463 0.000 0.297 204 T C -0.965 173.827 174.700 0.154 0.000 1.108 204 T CA -0.427 61.811 62.100 0.229 0.000 1.004 204 T CB 0.979 69.928 68.868 0.134 0.000 1.159 204 T HN 0.783 nan 8.240 nan 0.000 0.499 205 D N 2.052 122.321 120.400 -0.219 0.000 2.848 205 D HA -0.132 4.231 4.640 -0.463 0.000 0.245 205 D C -0.458 175.829 176.300 -0.023 0.000 1.122 205 D CA 1.036 54.923 54.000 -0.189 0.000 0.769 205 D CB -1.403 39.374 40.800 -0.038 0.000 1.025 205 D HN 0.415 nan 8.370 nan 0.000 0.423 206 F N -2.329 117.654 119.950 0.056 0.000 2.835 206 F HA 0.783 5.032 4.527 -0.464 0.000 0.373 206 F C 1.548 177.336 175.800 -0.021 0.000 1.209 206 F CA -0.179 57.828 58.000 0.012 0.000 1.082 206 F CB 0.399 39.247 39.000 -0.255 0.000 1.472 206 F HN 0.009 nan 8.300 nan 0.000 0.519 207 G N -0.218 108.804 108.800 0.369 0.000 2.201 207 G HA2 -0.167 3.515 3.960 -0.463 0.000 0.212 207 G HA3 -0.167 3.515 3.960 -0.463 0.000 0.212 207 G C -0.418 174.534 174.900 0.087 0.000 0.994 207 G CA -0.176 45.054 45.100 0.216 0.000 0.644 207 G HN 0.654 nan 8.290 nan 0.000 0.508 208 L N 2.172 123.429 121.223 0.056 0.000 2.360 208 L HA 0.489 4.552 4.340 -0.463 0.000 0.276 208 L C 1.754 178.623 176.870 -0.003 0.000 1.121 208 L CA 0.317 55.158 54.840 0.001 0.000 0.845 208 L CB 1.472 43.504 42.059 -0.044 0.000 1.143 208 L HN 0.341 nan 8.230 nan 0.000 0.452 209 S N 1.565 117.259 115.700 -0.010 0.000 2.527 209 S HA 0.071 4.263 4.470 -0.463 0.000 0.227 209 S C 0.502 175.079 174.600 -0.038 0.000 1.059 209 S CA -0.257 57.933 58.200 -0.016 0.000 0.919 209 S CB 0.306 63.505 63.200 -0.001 0.000 0.805 209 S HN 0.584 nan 8.310 nan 0.000 0.500 210 K N 2.241 122.620 120.400 -0.035 0.000 2.604 210 K HA 0.260 4.302 4.320 -0.463 0.000 0.247 210 K C -0.852 175.723 176.600 -0.041 0.000 0.956 210 K CA -0.403 55.862 56.287 -0.037 0.000 0.896 210 K CB 1.067 33.560 32.500 -0.013 0.000 1.131 210 K HN 0.380 nan 8.250 nan 0.000 0.440 225 T N 1.437 115.987 114.554 -0.007 0.000 2.754 225 T HA 0.205 4.277 4.350 -0.463 0.000 0.282 225 T C 1.657 176.412 174.700 0.091 0.000 0.923 225 T CA 0.486 62.601 62.100 0.026 0.000 1.164 225 T CB 1.200 70.065 68.868 -0.005 0.000 0.873 225 T HN 0.827 nan 8.240 nan 0.000 0.537 226 V N 3.717 123.672 119.914 0.067 0.000 2.392 226 V HA -0.194 3.648 4.120 -0.463 0.000 0.249 226 V C 2.128 178.284 176.094 0.105 0.000 1.059 226 V CA 2.010 64.347 62.300 0.061 0.000 1.051 226 V CB -0.288 31.553 31.823 0.030 0.000 0.658 226 V HN 0.825 nan 8.190 nan 0.000 0.455 227 E N -0.846 119.444 120.200 0.150 0.000 2.267 227 E HA -0.188 3.884 4.350 -0.463 0.000 0.197 227 E C 1.590 178.273 176.600 0.139 0.000 0.998 227 E CA 1.401 57.889 56.400 0.147 0.000 0.830 227 E CB -0.246 29.542 29.700 0.147 0.000 0.751 227 E HN 0.846 nan 8.360 nan 0.000 0.491 228 Y N -0.605 119.774 120.300 0.132 0.000 2.457 228 Y HA 0.244 4.518 4.550 -0.461 0.000 0.263 228 Y C 0.408 176.436 175.900 0.213 0.000 1.164 228 Y CA -0.108 58.107 58.100 0.193 0.000 1.274 228 Y CB 0.097 38.621 38.460 0.107 0.000 1.097 228 Y HN -0.051 nan 8.280 nan 0.000 0.523 229 M N 0.719 120.433 119.600 0.189 0.000 2.219 229 M HA 0.296 4.499 4.480 -0.463 0.000 0.353 229 M C 0.570 176.728 176.300 -0.237 0.000 1.304 229 M CA -0.317 54.978 55.300 -0.007 0.000 1.115 229 M CB 0.628 33.178 32.600 -0.082 0.000 1.664 229 M HN 0.153 nan 8.290 nan 0.000 0.459 230 A N 6.185 128.731 122.820 -0.458 0.000 2.386 230 A HA 0.333 4.375 4.320 -0.463 0.000 0.248 230 A C -1.412 175.637 177.584 -0.890 0.000 1.082 230 A CA -1.258 50.115 52.037 -1.108 0.000 0.789 230 A CB -0.320 18.323 19.000 -0.595 0.000 1.025 230 A HN 0.671 nan 8.150 nan 0.000 0.490 231 P HA -0.223 nan 4.420 nan 0.000 0.216 231 P C 0.979 178.028 177.300 -0.418 0.000 1.150 231 P CA 1.677 64.374 63.100 -0.672 0.000 0.837 231 P CB 0.032 31.321 31.700 -0.684 0.000 0.786 232 E N 0.337 120.313 120.200 -0.374 0.000 2.204 232 E HA -0.073 4.000 4.350 -0.463 0.000 0.194 232 E C 1.951 178.411 176.600 -0.234 0.000 0.989 232 E CA 0.954 57.208 56.400 -0.244 0.000 0.824 232 E CB -1.352 28.236 29.700 -0.187 0.000 0.756 232 E HN 0.129 nan 8.360 nan 0.000 0.477 233 V N 1.386 121.112 119.914 -0.312 0.000 2.488 233 V HA -0.156 3.686 4.120 -0.463 0.000 0.246 233 V C 2.631 178.596 176.094 -0.214 0.000 1.046 233 V CA 1.120 63.243 62.300 -0.295 0.000 1.053 233 V CB -0.078 31.484 31.823 -0.436 0.000 0.679 233 V HN 0.098 nan 8.190 nan 0.000 0.458 234 V N 0.489 120.259 119.914 -0.239 0.000 2.407 234 V HA -0.177 3.665 4.120 -0.463 0.000 0.248 234 V C 1.876 177.884 176.094 -0.144 0.000 1.055 234 V CA 1.836 64.026 62.300 -0.182 0.000 1.049 234 V CB -0.678 31.018 31.823 -0.211 0.000 0.662 234 V HN 0.535 nan 8.190 nan 0.000 0.455 235 N N 0.025 118.631 118.700 -0.156 0.000 2.370 235 N HA 0.094 4.557 4.740 -0.463 0.000 0.198 235 N C 0.445 175.899 175.510 -0.093 0.000 1.156 235 N CA 0.011 52.990 53.050 -0.118 0.000 0.839 235 N CB -0.218 38.195 38.487 -0.123 0.000 0.989 235 N HN 0.372 nan 8.380 nan 0.000 0.468 236 R N 0.134 120.578 120.500 -0.093 0.000 3.387 236 R HA -0.244 3.818 4.340 -0.463 0.000 0.254 236 R C 0.640 176.908 176.300 -0.054 0.000 1.006 236 R CA 0.459 56.521 56.100 -0.063 0.000 0.677 236 R CB -1.648 28.626 30.300 -0.043 0.000 1.063 236 R HN 0.466 nan 8.270 nan 0.000 0.453 237 Q N -0.035 119.722 119.800 -0.071 0.000 2.319 237 Q HA 0.182 4.244 4.340 -0.463 0.000 0.202 237 Q C 0.604 176.577 176.000 -0.045 0.000 0.896 237 Q CA 0.675 56.442 55.803 -0.059 0.000 0.942 237 Q CB 0.873 29.566 28.738 -0.075 0.000 1.083 237 Q HN 0.553 nan 8.270 nan 0.000 0.510 238 G N -0.380 108.398 108.800 -0.038 0.000 2.353 238 G HA2 -0.001 3.682 3.960 -0.463 0.000 0.308 238 G HA3 -0.001 3.682 3.960 -0.463 0.000 0.308 238 G C -1.843 173.075 174.900 0.029 0.000 1.418 238 G CA -0.856 44.241 45.100 -0.004 0.000 0.966 238 G HN 0.292 nan 8.290 nan 0.000 0.638 239 H N -0.037 118.997 119.070 -0.061 0.000 2.809 239 H HA 0.548 4.826 4.556 -0.463 0.000 0.268 239 H C 0.408 175.700 175.328 -0.060 0.000 1.403 239 H CA 0.056 56.068 56.048 -0.061 0.000 1.564 239 H CB 0.170 29.906 29.762 -0.042 0.000 1.834 239 H HN 0.860 nan 8.280 nan 0.000 0.613 240 S N 1.138 116.895 115.700 0.095 0.000 2.677 240 S HA 0.083 4.276 4.470 -0.463 0.000 0.290 240 S C 1.660 176.205 174.600 -0.090 0.000 1.124 240 S CA -0.402 57.771 58.200 -0.046 0.000 1.017 240 S CB 0.513 63.563 63.200 -0.249 0.000 1.215 240 S HN 0.737 nan 8.310 nan 0.000 0.524 241 H N 0.032 119.054 119.070 -0.081 0.000 2.457 241 H HA -0.028 4.249 4.556 -0.465 0.000 0.297 241 H C 1.786 177.081 175.328 -0.056 0.000 1.092 241 H CA 1.617 57.489 56.048 -0.293 0.000 1.309 241 H CB -1.257 28.164 29.762 -0.568 0.000 1.382 241 H HN 0.472 nan 8.280 nan 0.000 0.535 242 S N 1.229 116.755 115.700 -0.290 0.000 2.383 242 S HA -0.064 4.128 4.470 -0.463 0.000 0.229 242 S C 2.562 177.260 174.600 0.163 0.000 1.030 242 S CA 1.057 59.299 58.200 0.070 0.000 1.002 242 S CB -0.391 62.774 63.200 -0.059 0.000 0.829 242 S HN 0.714 nan 8.310 nan 0.000 0.467 243 A N 1.985 124.845 122.820 0.067 0.000 1.940 243 A HA -0.182 3.860 4.320 -0.463 0.000 0.219 243 A C 1.788 179.486 177.584 0.190 0.000 1.176 243 A CA 1.724 53.810 52.037 0.083 0.000 0.631 243 A CB -0.601 18.369 19.000 -0.049 0.000 0.814 243 A HN 0.347 nan 8.150 nan 0.000 0.446 244 D N -1.166 119.309 120.400 0.126 0.000 2.144 244 D HA -0.151 4.211 4.640 -0.463 0.000 0.200 244 D C 1.657 177.974 176.300 0.029 0.000 0.978 244 D CA 0.977 55.009 54.000 0.054 0.000 0.833 244 D CB -0.396 40.387 40.800 -0.029 0.000 0.961 244 D HN 0.778 nan 8.370 nan 0.000 0.470 245 W N 0.488 121.957 121.300 0.281 0.000 2.402 245 W HA -0.076 4.286 4.660 -0.496 0.000 0.286 245 W C 2.353 179.030 176.519 0.263 0.000 1.221 245 W CA -0.206 57.265 57.345 0.211 0.000 1.257 245 W CB -0.322 29.208 29.460 0.115 0.000 1.120 245 W HN 0.078 nan 8.180 nan 0.000 0.551 246 W N 1.190 122.670 121.300 0.300 0.000 2.378 246 W HA -0.199 4.226 4.660 -0.392 0.000 0.313 246 W C 1.905 178.588 176.519 0.274 0.000 1.197 246 W CA 2.164 59.661 57.345 0.253 0.000 1.304 246 W CB -1.009 28.571 29.460 0.200 0.000 1.148 246 W HN -0.269 nan 8.180 nan 0.000 0.494 247 S N 0.218 116.250 115.700 0.553 0.000 2.400 247 S HA -0.290 3.902 4.470 -0.463 0.000 0.232 247 S C 1.500 176.315 174.600 0.359 0.000 1.025 247 S CA 1.810 60.286 58.200 0.460 0.000 0.993 247 S CB -1.080 62.366 63.200 0.411 0.000 0.808 247 S HN 0.464 nan 8.310 nan 0.000 0.478 248 Y N 2.237 122.653 120.300 0.194 0.000 2.224 248 Y HA -0.073 4.171 4.550 -0.510 0.000 0.289 248 Y C 2.352 178.305 175.900 0.088 0.000 1.146 248 Y CA 1.325 59.534 58.100 0.182 0.000 1.182 248 Y CB -0.836 37.784 38.460 0.267 0.000 0.983 248 Y HN 0.226 nan 8.280 nan 0.000 0.524 249 G N -0.665 108.174 108.800 0.064 0.000 2.408 249 G HA2 -0.207 3.476 3.960 -0.463 0.000 0.217 249 G HA3 -0.207 3.476 3.960 -0.463 0.000 0.217 249 G C 1.655 176.443 174.900 -0.188 0.000 1.150 249 G CA 1.173 46.041 45.100 -0.388 0.000 0.776 249 G HN 0.356 nan 8.290 nan 0.000 0.542 250 V N 0.836 120.744 119.914 -0.010 0.000 2.343 250 V HA -0.150 3.692 4.120 -0.463 0.000 0.247 250 V C 2.680 178.755 176.094 -0.031 0.000 1.051 250 V CA 1.665 63.940 62.300 -0.043 0.000 1.036 250 V CB -0.476 31.077 31.823 -0.450 0.000 0.654 250 V HN 0.370 nan 8.190 nan 0.000 0.451 251 L N -0.348 120.950 121.223 0.123 0.000 2.046 251 L HA -0.186 3.877 4.340 -0.463 0.000 0.208 251 L C 2.324 179.243 176.870 0.081 0.000 1.077 251 L CA 2.249 57.234 54.840 0.242 0.000 0.747 251 L CB -0.562 41.636 42.059 0.232 0.000 0.896 251 L HN 0.331 nan 8.230 nan 0.000 0.432 252 M N -1.897 117.680 119.600 -0.038 0.000 2.117 252 M HA -0.254 3.949 4.480 -0.463 0.000 0.262 252 M C 2.242 178.538 176.300 -0.007 0.000 1.065 252 M CA 2.075 57.328 55.300 -0.078 0.000 1.114 252 M CB -0.298 32.172 32.600 -0.217 0.000 1.361 252 M HN 0.346 nan 8.290 nan 0.000 0.408 253 F N 0.897 120.786 119.950 -0.101 0.000 2.134 253 F HA -0.227 3.991 4.527 -0.515 0.000 0.299 253 F C 2.356 178.111 175.800 -0.074 0.000 1.097 253 F CA 2.268 60.217 58.000 -0.084 0.000 1.264 253 F CB -0.232 38.741 39.000 -0.045 0.000 1.001 253 F HN 0.287 nan 8.300 nan 0.000 0.479 254 E N -0.140 120.175 120.200 0.191 0.000 2.106 254 E HA -0.224 3.848 4.350 -0.463 0.000 0.192 254 E C 2.202 178.769 176.600 -0.055 0.000 0.984 254 E CA 1.439 57.900 56.400 0.102 0.000 0.806 254 E CB -0.113 29.686 29.700 0.166 0.000 0.750 254 E HN 0.456 nan 8.360 nan 0.000 0.458 255 M N 0.063 119.624 119.600 -0.065 0.000 2.200 255 M HA -0.093 4.110 4.480 -0.463 0.000 0.265 255 M C 2.181 178.391 176.300 -0.150 0.000 1.066 255 M CA 1.009 56.191 55.300 -0.197 0.000 1.127 255 M CB 0.008 32.617 32.600 0.015 0.000 1.379 255 M HN 0.200 nan 8.290 nan 0.000 0.420 256 L N -0.570 120.603 121.223 -0.083 0.000 2.240 256 L HA -0.079 3.983 4.340 -0.463 0.000 0.211 256 L C 2.443 179.299 176.870 -0.023 0.000 1.106 256 L CA 1.372 56.186 54.840 -0.043 0.000 0.793 256 L CB -0.445 41.545 42.059 -0.115 0.000 0.927 256 L HN 0.434 nan 8.230 nan 0.000 0.446 257 T N -5.663 108.794 114.554 -0.162 0.000 2.959 257 T HA 0.269 4.342 4.350 -0.463 0.000 0.254 257 T C 1.449 176.107 174.700 -0.070 0.000 1.003 257 T CA 0.527 62.583 62.100 -0.074 0.000 0.950 257 T CB 1.011 69.637 68.868 -0.404 0.000 1.090 257 T HN 0.327 nan 8.240 nan 0.000 0.503 258 G N 0.818 109.549 108.800 -0.114 0.000 2.179 258 G HA2 -0.222 3.460 3.960 -0.463 0.000 0.260 258 G HA3 -0.222 3.460 3.960 -0.463 0.000 0.260 258 G C 0.158 175.034 174.900 -0.041 0.000 0.977 258 G CA 0.242 45.275 45.100 -0.112 0.000 0.641 258 G HN 0.850 nan 8.290 nan 0.000 0.533 259 S N -0.751 114.956 115.700 0.012 0.000 2.634 259 S HA 0.791 4.983 4.470 -0.463 0.000 0.296 259 S C -0.092 174.630 174.600 0.204 0.000 1.104 259 S CA -0.776 57.480 58.200 0.093 0.000 0.920 259 S CB 2.002 65.265 63.200 0.107 0.000 1.111 259 S HN 0.426 nan 8.310 nan 0.000 0.493 260 L N 3.104 124.401 121.223 0.124 0.000 2.334 260 L HA 0.365 4.427 4.340 -0.463 0.000 0.277 260 L C -1.120 175.617 176.870 -0.222 0.000 1.075 260 L CA -1.738 53.109 54.840 0.011 0.000 0.804 260 L CB 0.904 42.955 42.059 -0.014 0.000 1.174 260 L HN 0.506 nan 8.230 nan 0.000 0.438 261 P HA -0.115 nan 4.420 nan 0.000 0.217 261 P C -0.134 176.373 177.300 -1.321 0.000 1.151 261 P CA 1.289 63.410 63.100 -1.631 0.000 0.828 261 P CB 0.200 30.465 31.700 -2.392 0.000 0.788 262 F N 0.068 119.794 119.950 -0.373 0.000 2.500 262 F HA 0.557 4.802 4.527 -0.470 0.000 0.349 262 F C 0.305 176.034 175.800 -0.119 0.000 1.127 262 F CA -0.665 57.206 58.000 -0.216 0.000 0.998 262 F CB 1.972 40.867 39.000 -0.176 0.000 1.237 262 F HN -0.185 nan 8.300 nan 0.000 0.439 263 Q N 1.996 121.825 119.800 0.047 0.000 2.295 263 Q HA 0.679 4.742 4.340 -0.463 0.000 0.268 263 Q C -0.879 175.140 176.000 0.032 0.000 1.010 263 Q CA -0.597 55.230 55.803 0.040 0.000 0.856 263 Q CB 2.653 31.405 28.738 0.024 0.000 1.349 263 Q HN 0.863 nan 8.270 nan 0.000 0.412 264 G N 1.415 110.233 108.800 0.031 0.000 3.075 264 G HA2 0.288 3.970 3.960 -0.463 0.000 0.253 264 G HA3 0.288 3.970 3.960 -0.463 0.000 0.253 264 G C -0.234 174.677 174.900 0.018 0.000 1.353 264 G CA -0.456 44.656 45.100 0.021 0.000 1.051 264 G HN 0.537 nan 8.290 nan 0.000 0.553 265 K N -0.167 120.241 120.400 0.013 0.000 2.217 265 K HA 0.112 4.154 4.320 -0.463 0.000 0.202 265 K C 0.667 177.274 176.600 0.011 0.000 1.051 265 K CA 1.281 57.575 56.287 0.012 0.000 0.952 265 K CB 0.119 32.624 32.500 0.008 0.000 0.736 265 K HN 0.680 nan 8.250 nan 0.000 0.453 266 D N -2.579 117.827 120.400 0.009 0.000 2.610 266 D HA 0.155 4.517 4.640 -0.463 0.000 0.271 266 D C 0.315 176.619 176.300 0.007 0.000 1.174 266 D CA -0.633 53.371 54.000 0.008 0.000 0.949 266 D CB 0.784 41.586 40.800 0.003 0.000 1.430 266 D HN -0.225 nan 8.370 nan 0.000 0.467 267 R N -0.215 120.288 120.500 0.005 0.000 2.117 267 R HA -0.153 3.910 4.340 -0.463 0.000 0.243 267 R C 1.676 177.971 176.300 -0.007 0.000 1.143 267 R CA 1.495 57.596 56.100 0.002 0.000 0.968 267 R CB -0.212 30.088 30.300 -0.001 0.000 0.863 267 R HN 0.278 nan 8.270 nan 0.000 0.444 268 K N 0.730 121.124 120.400 -0.010 0.000 2.057 268 K HA -0.143 3.900 4.320 -0.463 0.000 0.207 268 K C 1.893 178.482 176.600 -0.019 0.000 1.049 268 K CA 1.322 57.598 56.287 -0.017 0.000 0.931 268 K CB -0.183 32.307 32.500 -0.016 0.000 0.714 268 K HN 0.219 nan 8.250 nan 0.000 0.440 269 E N -0.373 119.821 120.200 -0.010 0.000 2.072 269 E HA -0.151 3.922 4.350 -0.463 0.000 0.191 269 E C 1.467 178.064 176.600 -0.006 0.000 0.985 269 E CA 1.411 57.807 56.400 -0.008 0.000 0.801 269 E CB 0.101 29.801 29.700 0.000 0.000 0.750 269 E HN 0.233 nan 8.360 nan 0.000 0.452 270 T N 0.932 115.487 114.554 0.002 0.000 2.720 270 T HA -0.177 3.896 4.350 -0.463 0.000 0.268 270 T C 1.843 176.532 174.700 -0.018 0.000 1.037 270 T CA 1.585 63.693 62.100 0.014 0.000 1.144 270 T CB -0.136 68.748 68.868 0.027 0.000 0.864 270 T HN 0.217 nan 8.240 nan 0.000 0.444 271 M N 1.231 120.808 119.600 -0.038 0.000 2.117 271 M HA -0.114 4.088 4.480 -0.463 0.000 0.262 271 M C 2.760 178.999 176.300 -0.102 0.000 1.065 271 M CA 1.819 57.072 55.300 -0.078 0.000 1.114 271 M CB -0.836 31.722 32.600 -0.071 0.000 1.361 271 M HN 0.435 nan 8.290 nan 0.000 0.408 272 T N -0.671 113.840 114.554 -0.072 0.000 2.821 272 T HA -0.079 3.994 4.350 -0.463 0.000 0.267 272 T C 1.721 176.369 174.700 -0.087 0.000 1.046 272 T CA 0.987 63.041 62.100 -0.076 0.000 1.139 272 T CB -0.711 68.128 68.868 -0.048 0.000 0.871 272 T HN 0.348 nan 8.240 nan 0.000 0.454 273 L N 0.000 121.187 121.223 -0.061 0.000 2.093 273 L HA 0.100 4.162 4.340 -0.463 0.000 0.208 273 L C 2.751 179.497 176.870 -0.206 0.000 1.085 273 L CA 1.047 55.864 54.840 -0.039 0.000 0.755 273 L CB -0.566 41.535 42.059 0.070 0.000 0.904 273 L HN 0.236 nan 8.230 nan 0.000 0.435 274 I N -0.696 119.695 120.570 -0.298 0.000 2.226 274 I HA -0.298 3.595 4.170 -0.463 0.000 0.245 274 I C 2.342 178.143 176.117 -0.526 0.000 1.100 274 I CA 0.914 61.846 61.300 -0.615 0.000 1.374 274 I CB -0.151 37.609 38.000 -0.399 0.000 1.057 274 I HN 0.177 nan 8.210 nan 0.000 0.413 275 L N 0.766 121.791 121.223 -0.330 0.000 2.042 275 L HA -0.230 3.833 4.340 -0.463 0.000 0.210 275 L C 2.328 179.078 176.870 -0.201 0.000 1.076 275 L CA 1.861 56.547 54.840 -0.257 0.000 0.749 275 L CB -0.953 40.999 42.059 -0.178 0.000 0.893 275 L HN 0.209 nan 8.230 nan 0.000 0.432 276 K N -0.647 119.654 120.400 -0.165 0.000 2.288 276 K HA 0.120 4.162 4.320 -0.463 0.000 0.201 276 K C 1.089 177.639 176.600 -0.082 0.000 1.048 276 K CA 0.706 56.937 56.287 -0.094 0.000 0.956 276 K CB -0.171 32.299 32.500 -0.050 0.000 0.746 276 K HN 0.267 nan 8.250 nan 0.000 0.461 277 A N 2.404 125.108 122.820 -0.194 0.000 2.783 277 A HA -0.226 3.817 4.320 -0.463 0.000 0.292 277 A C -0.209 177.452 177.584 0.129 0.000 1.495 277 A CA 1.102 53.071 52.037 -0.113 0.000 0.787 277 A CB -2.095 16.933 19.000 0.047 0.000 1.017 277 A HN 0.499 nan 8.150 nan 0.000 0.516 278 K N -0.392 120.111 120.400 0.171 0.000 2.292 278 K HA 0.598 4.641 4.320 -0.463 0.000 0.290 278 K C -0.619 176.092 176.600 0.185 0.000 1.083 278 K CA -0.557 55.821 56.287 0.152 0.000 0.918 278 K CB 0.983 33.541 32.500 0.097 0.000 1.089 278 K HN 0.473 nan 8.250 nan 0.000 0.473 279 L N 2.094 123.359 121.223 0.071 0.000 2.409 279 L HA 0.458 4.521 4.340 -0.463 0.000 0.272 279 L C -0.628 176.207 176.870 -0.059 0.000 0.980 279 L CA -0.099 54.684 54.840 -0.094 0.000 0.826 279 L CB 2.050 43.973 42.059 -0.228 0.000 1.268 279 L HN 0.796 nan 8.230 nan 0.000 0.407 280 G N 5.225 113.983 108.800 -0.070 0.000 2.325 280 G HA2 0.468 4.151 3.960 -0.463 0.000 0.298 280 G HA3 0.468 4.151 3.960 -0.463 0.000 0.298 280 G C -0.325 174.587 174.900 0.021 0.000 1.134 280 G CA -0.608 44.483 45.100 -0.014 0.000 0.876 280 G HN 0.435 nan 8.290 nan 0.000 0.452 281 M N 4.084 123.693 119.600 0.016 0.000 2.105 281 M HA 0.238 4.440 4.480 -0.463 0.000 0.350 281 M C -1.947 174.307 176.300 -0.077 0.000 1.308 281 M CA -2.760 52.541 55.300 0.002 0.000 1.108 281 M CB 1.066 33.654 32.600 -0.020 0.000 1.622 281 M HN 0.318 nan 8.290 nan 0.000 0.468 282 P HA 0.034 nan 4.420 nan 0.000 0.268 282 P C 0.177 177.276 177.300 -0.336 0.000 1.204 282 P CA -0.101 62.843 63.100 -0.261 0.000 0.768 282 P CB 0.661 32.083 31.700 -0.464 0.000 0.842 283 Q N 1.775 121.495 119.800 -0.134 0.000 2.291 283 Q HA -0.105 3.958 4.340 -0.463 0.000 0.206 283 Q C 1.576 177.544 176.000 -0.053 0.000 0.976 283 Q CA 1.414 57.176 55.803 -0.068 0.000 0.875 283 Q CB -0.666 28.086 28.738 0.023 0.000 0.927 283 Q HN 0.691 nan 8.270 nan 0.000 0.450 284 F N -1.126 118.798 119.950 -0.043 0.000 2.802 284 F HA 0.196 4.455 4.527 -0.448 0.000 0.300 284 F C 0.508 176.284 175.800 -0.039 0.000 1.168 284 F CA -0.349 57.627 58.000 -0.039 0.000 1.433 284 F CB -0.510 38.462 39.000 -0.048 0.000 1.115 284 F HN -0.202 nan 8.300 nan 0.000 0.582 285 L N 2.270 123.196 121.223 -0.496 0.000 2.367 285 L HA 0.223 4.285 4.340 -0.463 0.000 0.275 285 L C 1.027 177.829 176.870 -0.113 0.000 1.129 285 L CA -0.745 53.899 54.840 -0.326 0.000 0.839 285 L CB 0.787 42.584 42.059 -0.438 0.000 1.133 285 L HN 0.314 nan 8.230 nan 0.000 0.453 286 S N 0.291 115.980 115.700 -0.018 0.000 2.569 286 S HA -0.040 4.153 4.470 -0.463 0.000 0.274 286 S C 1.356 175.968 174.600 0.019 0.000 1.353 286 S CA -0.065 58.153 58.200 0.030 0.000 1.023 286 S CB 0.925 64.178 63.200 0.088 0.000 0.876 286 S HN 0.818 nan 8.310 nan 0.000 0.540 287 T N -0.915 113.660 114.554 0.035 0.000 2.867 287 T HA -0.088 3.985 4.350 -0.463 0.000 0.268 287 T C 1.228 175.972 174.700 0.073 0.000 1.057 287 T CA 1.352 63.473 62.100 0.036 0.000 1.136 287 T CB -0.615 68.274 68.868 0.035 0.000 0.874 287 T HN 0.681 nan 8.240 nan 0.000 0.466 288 E N 2.013 122.290 120.200 0.127 0.000 2.072 288 E HA 0.190 4.262 4.350 -0.463 0.000 0.191 288 E C 2.568 179.271 176.600 0.172 0.000 0.985 288 E CA 1.259 57.801 56.400 0.236 0.000 0.801 288 E CB -0.830 29.054 29.700 0.306 0.000 0.750 288 E HN 0.672 nan 8.360 nan 0.000 0.452 289 A N 0.871 123.742 122.820 0.085 0.000 1.877 289 A HA -0.273 3.769 4.320 -0.463 0.000 0.216 289 A C 2.098 179.529 177.584 -0.256 0.000 1.186 289 A CA 1.669 53.529 52.037 -0.295 0.000 0.620 289 A CB -0.566 18.319 19.000 -0.192 0.000 0.822 289 A HN 0.214 nan 8.150 nan 0.000 0.443 290 Q N -0.729 118.999 119.800 -0.120 0.000 2.135 290 Q HA -0.158 3.904 4.340 -0.463 0.000 0.204 290 Q C 2.463 178.432 176.000 -0.051 0.000 0.981 290 Q CA 1.656 57.410 55.803 -0.082 0.000 0.856 290 Q CB -0.270 28.439 28.738 -0.047 0.000 0.902 290 Q HN 0.688 nan 8.270 nan 0.000 0.425 291 S N 0.622 116.321 115.700 -0.003 0.000 2.356 291 S HA -0.147 4.045 4.470 -0.463 0.000 0.223 291 S C 1.868 176.465 174.600 -0.005 0.000 1.032 291 S CA 0.919 59.164 58.200 0.075 0.000 1.005 291 S CB -0.190 63.143 63.200 0.221 0.000 0.867 291 S HN 0.321 nan 8.310 nan 0.000 0.449 292 L N 1.742 122.802 121.223 -0.272 0.000 2.046 292 L HA 0.065 4.128 4.340 -0.463 0.000 0.208 292 L C 2.161 178.814 176.870 -0.361 0.000 1.077 292 L CA 1.687 56.165 54.840 -0.603 0.000 0.747 292 L CB -0.869 40.671 42.059 -0.866 0.000 0.896 292 L HN 0.408 nan 8.230 nan 0.000 0.432 293 L N -0.829 120.200 121.223 -0.323 0.000 2.012 293 L HA -0.226 3.837 4.340 -0.463 0.000 0.210 293 L C 2.793 179.530 176.870 -0.221 0.000 1.073 293 L CA 1.484 56.130 54.840 -0.325 0.000 0.748 293 L CB -0.498 41.489 42.059 -0.120 0.000 0.891 293 L HN 0.240 nan 8.230 nan 0.000 0.431 294 R N -0.378 120.093 120.500 -0.050 0.000 2.115 294 R HA -0.110 3.953 4.340 -0.463 0.000 0.230 294 R C 2.359 178.673 176.300 0.023 0.000 1.111 294 R CA 1.170 57.297 56.100 0.046 0.000 0.976 294 R CB -0.376 29.960 30.300 0.060 0.000 0.870 294 R HN 0.362 nan 8.270 nan 0.000 0.445 295 A N 0.869 123.674 122.820 -0.024 0.000 1.969 295 A HA -0.078 3.964 4.320 -0.463 0.000 0.218 295 A C 2.060 179.627 177.584 -0.029 0.000 1.169 295 A CA 1.001 53.039 52.037 0.002 0.000 0.635 295 A CB -0.265 18.751 19.000 0.026 0.000 0.810 295 A HN 0.171 nan 8.150 nan 0.000 0.445 296 L N -2.113 119.013 121.223 -0.161 0.000 2.209 296 L HA 0.045 4.108 4.340 -0.463 0.000 0.207 296 L C 0.682 177.441 176.870 -0.184 0.000 1.094 296 L CA 0.336 55.053 54.840 -0.204 0.000 0.790 296 L CB -0.172 41.646 42.059 -0.402 0.000 0.932 296 L HN 0.291 nan 8.230 nan 0.000 0.447 297 F N 0.693 120.580 119.950 -0.105 0.000 2.913 297 F HA 0.170 4.507 4.527 -0.317 0.000 0.293 297 F C 0.669 176.579 175.800 0.185 0.000 1.223 297 F CA -0.641 57.240 58.000 -0.198 0.000 1.393 297 F CB -0.833 37.987 39.000 -0.300 0.000 1.102 297 F HN -0.240 nan 8.300 nan 0.000 0.524 298 K N 0.228 120.862 120.400 0.390 0.000 2.297 298 K HA 0.251 4.294 4.320 -0.463 0.000 0.286 298 K C 1.160 177.979 176.600 0.364 0.000 1.053 298 K CA -0.088 56.380 56.287 0.302 0.000 0.940 298 K CB 0.651 33.264 32.500 0.188 0.000 1.019 298 K HN 0.226 nan 8.250 nan 0.000 0.475 299 R N 1.270 121.917 120.500 0.245 0.000 2.091 299 R HA -0.149 3.913 4.340 -0.463 0.000 0.238 299 R C 0.431 176.745 176.300 0.023 0.000 1.136 299 R CA 1.174 57.330 56.100 0.094 0.000 0.959 299 R CB -0.368 29.945 30.300 0.021 0.000 0.856 299 R HN 0.422 nan 8.270 nan 0.000 0.437 300 N N 1.122 119.851 118.700 0.050 0.000 2.408 300 N HA 0.071 4.533 4.740 -0.463 0.000 0.257 300 N C -2.073 173.465 175.510 0.047 0.000 1.064 300 N CA -2.140 50.923 53.050 0.022 0.000 0.952 300 N CB 1.348 39.847 38.487 0.022 0.000 1.093 300 N HN -0.239 nan 8.380 nan 0.000 0.490 301 P HA -0.134 nan 4.420 nan 0.000 0.218 301 P C 0.514 177.839 177.300 0.042 0.000 1.146 301 P CA 1.165 64.285 63.100 0.033 0.000 0.813 301 P CB 0.194 31.880 31.700 -0.023 0.000 0.778 302 A N -0.556 122.282 122.820 0.030 0.000 1.968 302 A HA -0.123 3.919 4.320 -0.463 0.000 0.217 302 A C 1.884 179.492 177.584 0.041 0.000 1.169 302 A CA 1.364 53.421 52.037 0.033 0.000 0.638 302 A CB -0.857 18.156 19.000 0.023 0.000 0.812 302 A HN 0.154 nan 8.150 nan 0.000 0.446 303 N N -0.758 117.972 118.700 0.050 0.000 2.280 303 N HA 0.035 4.497 4.740 -0.463 0.000 0.192 303 N C 0.607 176.156 175.510 0.065 0.000 1.109 303 N CA 0.011 53.092 53.050 0.051 0.000 0.855 303 N CB 0.054 38.572 38.487 0.052 0.000 0.974 303 N HN 0.493 nan 8.380 nan 0.000 0.482 304 R N 1.259 121.811 120.500 0.086 0.000 2.543 304 R HA 0.096 4.158 4.340 -0.463 0.000 0.277 304 R C -0.130 176.199 176.300 0.048 0.000 1.074 304 R CA -0.566 55.598 56.100 0.107 0.000 1.076 304 R CB 0.417 30.826 30.300 0.182 0.000 0.993 304 R HN -0.084 nan 8.270 nan 0.000 0.459 305 L N 4.189 125.418 121.223 0.010 0.000 2.540 305 L HA 0.122 4.185 4.340 -0.463 0.000 0.276 305 L C 1.165 177.895 176.870 -0.233 0.000 1.212 305 L CA 2.251 57.041 54.840 -0.084 0.000 0.893 305 L CB 0.940 42.950 42.059 -0.082 0.000 1.138 305 L HN 0.981 nan 8.230 nan 0.000 0.491 306 G N 2.224 110.827 108.800 -0.329 0.000 2.213 306 G HA2 -0.246 3.437 3.960 -0.463 0.000 0.226 306 G HA3 -0.246 3.437 3.960 -0.463 0.000 0.226 306 G C 0.679 175.498 174.900 -0.135 0.000 0.992 306 G CA 0.162 44.919 45.100 -0.571 0.000 0.632 306 G HN 0.643 nan 8.290 nan 0.000 0.511 307 S N 1.939 117.635 115.700 -0.007 0.000 3.456 307 S HA 0.509 4.702 4.470 -0.463 0.000 0.229 307 S C 1.264 175.901 174.600 0.061 0.000 1.416 307 S CA 1.129 59.390 58.200 0.101 0.000 1.197 307 S CB -0.434 62.818 63.200 0.087 0.000 1.201 307 S HN 2.087 nan 8.310 nan 0.000 0.479 308 G N 2.691 111.504 108.800 0.022 0.000 2.806 308 G HA2 -0.212 3.470 3.960 -0.463 0.000 0.236 308 G HA3 -0.212 3.470 3.960 -0.463 0.000 0.236 308 G C -2.101 172.790 174.900 -0.015 0.000 1.387 308 G CA -0.672 44.427 45.100 -0.002 0.000 0.884 308 G HN 0.360 nan 8.290 nan 0.000 0.560 309 P HA 0.067 nan 4.420 nan 0.000 0.216 309 P C 1.090 178.371 177.300 -0.032 0.000 1.153 309 P CA 1.540 64.629 63.100 -0.017 0.000 0.844 309 P CB 0.015 31.706 31.700 -0.015 0.000 0.787 310 D N -0.995 119.378 120.400 -0.045 0.000 2.371 310 D HA 0.078 4.440 4.640 -0.463 0.000 0.234 310 D C 1.620 177.871 176.300 -0.081 0.000 1.049 310 D CA 1.010 54.974 54.000 -0.061 0.000 0.907 310 D CB -0.759 40.001 40.800 -0.067 0.000 0.891 310 D HN 0.072 nan 8.370 nan 0.000 0.531 311 G N 1.622 110.377 108.800 -0.074 0.000 2.672 311 G HA2 -0.426 3.257 3.960 -0.463 0.000 0.324 311 G HA3 -0.426 3.257 3.960 -0.463 0.000 0.324 311 G C 1.430 176.216 174.900 -0.190 0.000 1.286 311 G CA 1.290 46.340 45.100 -0.083 0.000 1.004 311 G HN 0.471 nan 8.290 nan 0.000 0.548 312 A N -0.860 121.867 122.820 -0.155 0.000 2.076 312 A HA 0.010 4.053 4.320 -0.463 0.000 0.220 312 A C 2.131 179.512 177.584 -0.338 0.000 1.160 312 A CA 2.438 54.298 52.037 -0.295 0.000 0.653 312 A CB -0.429 18.555 19.000 -0.026 0.000 0.801 312 A HN 0.648 nan 8.150 nan 0.000 0.455 313 E N 0.304 120.360 120.200 -0.240 0.000 2.204 313 E HA -0.174 3.899 4.350 -0.463 0.000 0.194 313 E C 1.745 178.225 176.600 -0.200 0.000 0.989 313 E CA 1.176 57.433 56.400 -0.239 0.000 0.824 313 E CB -0.360 29.242 29.700 -0.164 0.000 0.756 313 E HN 0.804 nan 8.360 nan 0.000 0.477 314 E N 0.887 120.973 120.200 -0.190 0.000 2.058 314 E HA -0.176 3.897 4.350 -0.463 0.000 0.194 314 E C 2.258 178.802 176.600 -0.093 0.000 0.997 314 E CA 1.119 57.440 56.400 -0.131 0.000 0.801 314 E CB -0.231 29.377 29.700 -0.153 0.000 0.746 314 E HN 0.283 nan 8.360 nan 0.000 0.450 315 I N 0.873 121.310 120.570 -0.221 0.000 2.286 315 I HA -0.226 3.666 4.170 -0.463 0.000 0.245 315 I C 1.793 177.937 176.117 0.044 0.000 1.104 315 I CA 1.301 62.537 61.300 -0.107 0.000 1.397 315 I CB 0.061 37.825 38.000 -0.394 0.000 1.072 315 I HN -0.040 nan 8.210 nan 0.000 0.417 316 K N 0.644 120.898 120.400 -0.244 0.000 2.283 316 K HA -0.094 3.949 4.320 -0.463 0.000 0.202 316 K C 1.827 178.472 176.600 0.075 0.000 1.048 316 K CA 0.925 56.990 56.287 -0.369 0.000 0.948 316 K CB -0.025 31.785 32.500 -1.149 0.000 0.742 316 K HN 0.444 nan 8.250 nan 0.000 0.458 317 R N -0.156 120.387 120.500 0.071 0.000 2.334 317 R HA 0.043 4.106 4.340 -0.463 0.000 0.216 317 R C 0.626 177.052 176.300 0.210 0.000 0.905 317 R CA -0.152 56.029 56.100 0.134 0.000 1.064 317 R CB 0.069 30.387 30.300 0.029 0.000 1.046 317 R HN 0.190 nan 8.270 nan 0.000 0.508 318 H N 0.902 120.114 119.070 0.238 0.000 2.815 318 H HA -0.023 4.325 4.556 -0.347 0.000 0.350 318 H C 1.383 176.861 175.328 0.249 0.000 1.080 318 H CA 0.188 56.373 56.048 0.228 0.000 1.433 318 H CB 1.246 31.164 29.762 0.260 0.000 1.432 318 H HN -0.213 nan 8.280 nan 0.000 0.592 319 V N 6.042 125.935 119.914 -0.035 0.000 2.527 319 V HA -0.315 3.527 4.120 -0.463 0.000 0.255 319 V C 2.313 178.561 176.094 0.258 0.000 1.081 319 V CA 1.910 64.271 62.300 0.102 0.000 1.092 319 V CB -1.113 30.697 31.823 -0.020 0.000 0.673 319 V HN 0.679 nan 8.190 nan 0.000 0.470 320 F N 0.420 120.567 119.950 0.328 0.000 2.202 320 F HA -0.185 4.245 4.527 -0.161 0.000 0.301 320 F C 1.741 177.443 175.800 -0.164 0.000 1.082 320 F CA 1.424 59.401 58.000 -0.038 0.000 1.313 320 F CB -0.221 38.584 39.000 -0.326 0.000 1.024 320 F HN 0.270 nan 8.300 nan 0.000 0.495 321 Y N -0.732 119.707 120.300 0.232 0.000 2.625 321 Y HA 0.177 4.452 4.550 -0.458 0.000 0.285 321 Y C 2.072 178.021 175.900 0.082 0.000 1.168 321 Y CA 0.024 58.195 58.100 0.119 0.000 1.250 321 Y CB -0.537 38.177 38.460 0.424 0.000 1.130 321 Y HN -0.105 nan 8.280 nan 0.000 0.526 322 S N -0.069 115.717 115.700 0.144 0.000 2.372 322 S HA -0.240 3.953 4.470 -0.463 0.000 0.227 322 S C 2.133 176.763 174.600 0.049 0.000 1.044 322 S CA 2.277 60.539 58.200 0.103 0.000 1.050 322 S CB -0.593 62.636 63.200 0.048 0.000 0.901 322 S HN 0.693 nan 8.310 nan 0.000 0.447 323 T N -0.416 114.127 114.554 -0.019 0.000 3.284 323 T HA 0.224 4.296 4.350 -0.463 0.000 0.252 323 T C 0.356 175.009 174.700 -0.078 0.000 1.144 323 T CA 0.010 62.082 62.100 -0.045 0.000 1.021 323 T CB -0.430 68.394 68.868 -0.073 0.000 0.984 323 T HN 0.045 nan 8.240 nan 0.000 0.545 324 I N 2.793 123.299 120.570 -0.106 0.000 2.321 324 I HA 0.351 4.244 4.170 -0.463 0.000 0.291 324 I C -0.322 175.572 176.117 -0.371 0.000 0.998 324 I CA -1.069 60.045 61.300 -0.308 0.000 1.227 324 I CB 1.127 38.777 38.000 -0.583 0.000 1.368 324 I HN 0.220 nan 8.210 nan 0.000 0.466 325 D N 5.784 126.027 120.400 -0.262 0.000 2.456 325 D HA 0.146 4.508 4.640 -0.463 0.000 0.219 325 D C 0.710 176.939 176.300 -0.118 0.000 1.126 325 D CA -0.317 53.618 54.000 -0.109 0.000 0.890 325 D CB 0.476 41.269 40.800 -0.011 0.000 1.025 325 D HN 0.331 nan 8.370 nan 0.000 0.511 326 W N 2.728 124.077 121.300 0.081 0.000 2.350 326 W HA -0.164 4.204 4.660 -0.488 0.000 0.289 326 W C 2.255 178.851 176.519 0.128 0.000 1.215 326 W CA 0.441 57.847 57.345 0.101 0.000 1.236 326 W CB -0.476 29.026 29.460 0.070 0.000 1.130 326 W HN 0.440 nan 8.180 nan 0.000 0.541 327 N N 1.976 120.837 118.700 0.268 0.000 2.039 327 N HA -0.219 4.244 4.740 -0.463 0.000 0.193 327 N C 1.722 177.342 175.510 0.183 0.000 1.044 327 N CA 2.402 55.558 53.050 0.176 0.000 0.847 327 N CB -0.414 38.136 38.487 0.106 0.000 1.030 327 N HN 0.375 nan 8.380 nan 0.000 0.422 328 K N 0.204 120.686 120.400 0.137 0.000 2.148 328 K HA -0.090 3.952 4.320 -0.463 0.000 0.204 328 K C 2.278 178.976 176.600 0.165 0.000 1.050 328 K CA 0.792 57.154 56.287 0.125 0.000 0.942 328 K CB -0.422 32.129 32.500 0.084 0.000 0.724 328 K HN 0.103 nan 8.250 nan 0.000 0.446 329 L N 0.804 122.130 121.223 0.171 0.000 2.017 329 L HA -0.162 3.900 4.340 -0.463 0.000 0.208 329 L C 2.396 179.479 176.870 0.356 0.000 1.073 329 L CA 1.623 56.593 54.840 0.216 0.000 0.745 329 L CB -0.703 41.402 42.059 0.076 0.000 0.894 329 L HN 0.290 nan 8.230 nan 0.000 0.432 330 Y N 0.517 120.949 120.300 0.222 0.000 2.165 330 Y HA -0.238 4.033 4.550 -0.465 0.000 0.286 330 Y C 2.352 178.211 175.900 -0.068 0.000 1.155 330 Y CA 1.743 59.908 58.100 0.108 0.000 1.164 330 Y CB -0.120 38.380 38.460 0.068 0.000 0.978 330 Y HN 0.142 nan 8.280 nan 0.000 0.513 331 R N 0.504 121.109 120.500 0.176 0.000 2.328 331 R HA 0.047 4.110 4.340 -0.463 0.000 0.200 331 R C 0.177 176.453 176.300 -0.040 0.000 0.983 331 R CA 0.503 56.633 56.100 0.050 0.000 1.062 331 R CB -0.187 30.170 30.300 0.096 0.000 0.956 331 R HN 0.278 nan 8.270 nan 0.000 0.479 332 R N -0.154 120.336 120.500 -0.016 0.000 3.525 332 R HA -0.221 3.841 4.340 -0.463 0.000 0.276 332 R C 0.603 176.958 176.300 0.092 0.000 1.116 332 R CA 0.869 56.936 56.100 -0.055 0.000 0.745 332 R CB -1.289 28.750 30.300 -0.435 0.000 1.185 332 R HN 0.223 nan 8.270 nan 0.000 0.454 333 E N 0.873 121.161 120.200 0.147 0.000 2.250 333 E HA 0.118 4.191 4.350 -0.463 0.000 0.192 333 E C 0.448 177.149 176.600 0.168 0.000 0.986 333 E CA 0.559 57.036 56.400 0.129 0.000 0.849 333 E CB 0.375 30.130 29.700 0.092 0.000 0.797 333 E HN 0.461 nan 8.360 nan 0.000 0.482 334 I N 2.523 123.238 120.570 0.240 0.000 2.471 334 I HA 0.023 3.916 4.170 -0.463 0.000 0.286 334 I C 0.307 176.551 176.117 0.210 0.000 1.079 334 I CA -0.353 61.076 61.300 0.216 0.000 1.398 334 I CB 0.670 38.831 38.000 0.270 0.000 1.403 334 I HN -0.141 nan 8.210 nan 0.000 0.530 335 K N 8.547 128.963 120.400 0.027 0.000 2.378 335 K HA 0.224 4.266 4.320 -0.463 0.000 0.288 335 K C -2.098 174.268 176.600 -0.390 0.000 1.057 335 K CA -1.540 54.684 56.287 -0.106 0.000 0.971 335 K CB 0.248 32.691 32.500 -0.094 0.000 0.975 335 K HN 0.346 nan 8.250 nan 0.000 0.475 336 P HA 0.017 nan 4.420 nan 0.000 0.266 336 P C -1.769 175.126 177.300 -0.675 0.000 1.195 336 P CA -0.988 61.441 63.100 -1.118 0.000 0.768 336 P CB 0.361 31.548 31.700 -0.855 0.000 0.838 337 P HA -0.120 nan 4.420 nan 0.000 0.216 337 P C 0.218 177.409 177.300 -0.181 0.000 1.150 337 P CA 1.228 64.091 63.100 -0.395 0.000 0.837 337 P CB 0.137 31.569 31.700 -0.447 0.000 0.786 338 F N 0.797 120.541 119.950 -0.344 0.000 2.482 338 F HA 0.534 4.785 4.527 -0.460 0.000 0.331 338 F C -0.327 175.382 175.800 -0.151 0.000 1.115 338 F CA -1.275 56.607 58.000 -0.196 0.000 0.955 338 F CB 1.625 40.543 39.000 -0.136 0.000 1.136 338 F HN -0.358 nan 8.300 nan 0.000 0.452 339 K N 7.022 126.959 120.400 -0.771 0.000 2.378 339 K HA 0.641 4.683 4.320 -0.463 0.000 0.252 339 K C -2.675 173.471 176.600 -0.757 0.000 0.931 339 K CA -1.517 54.412 56.287 -0.597 0.000 0.794 339 K CB 2.456 34.758 32.500 -0.329 0.000 1.181 339 K HN 0.469 nan 8.250 nan 0.000 0.425 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 62.916 63.100 -0.307 0.000 0.800 340 P CB 0.000 31.568 31.700 -0.220 0.000 0.726