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 1rzn_1_B DATA FIRST_RESID 33 DATA SEQUENCE TLEDDLNETN KYYLTNQIAV IHKKPTPVQX XXXXXXXXXX XXXXEAYFKQ DATA SEQUENCE SSTTDYNGIY KGRYIDFEAK ETKNKTSFPL QNFHDHQIEH MKQVKAQDGI DATA SEQUENCE CFVIISAFDQ VYFLEADKLF YFWDRKEKNG RKSIRKDELE ETAYPISLGY DATA SEQUENCE APRIDYISII EQLYF 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.722 174.700 0.036 0.000 1.109 33 T CA 0.000 62.116 62.100 0.027 0.000 1.349 33 T CB 0.000 68.886 68.868 0.030 0.000 0.612 34 L N 3.754 125.006 121.223 0.047 0.000 2.042 34 L HA 0.063 4.403 4.340 -0.001 0.000 0.210 34 L C 2.237 179.161 176.870 0.090 0.000 1.076 34 L CA 2.418 57.294 54.840 0.061 0.000 0.749 34 L CB -0.323 41.780 42.059 0.072 0.000 0.893 34 L HN 0.860 nan 8.230 nan 0.000 0.432 35 E N -0.934 119.331 120.200 0.108 0.000 2.047 35 E HA -0.289 4.061 4.350 -0.001 0.000 0.191 35 E C 1.889 178.561 176.600 0.120 0.000 0.987 35 E CA 1.423 57.913 56.400 0.149 0.000 0.799 35 E CB -0.196 29.584 29.700 0.134 0.000 0.752 35 E HN 0.645 nan 8.360 nan 0.000 0.449 36 D N 0.057 120.503 120.400 0.077 0.000 2.178 36 D HA -0.178 4.462 4.640 -0.001 0.000 0.201 36 D C 1.469 177.796 176.300 0.044 0.000 0.980 36 D CA 1.472 55.505 54.000 0.056 0.000 0.842 36 D CB -0.017 40.803 40.800 0.034 0.000 0.948 36 D HN 0.165 nan 8.370 nan 0.000 0.472 37 D N -0.510 119.913 120.400 0.038 0.000 2.149 37 D HA -0.054 4.586 4.640 -0.001 0.000 0.201 37 D C 2.162 178.477 176.300 0.025 0.000 0.972 37 D CA 0.392 54.396 54.000 0.006 0.000 0.835 37 D CB -0.122 40.677 40.800 -0.002 0.000 0.966 37 D HN 0.307 nan 8.370 nan 0.000 0.476 38 L N 0.504 121.776 121.223 0.083 0.000 2.093 38 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 38 L C 2.150 179.126 176.870 0.176 0.000 1.085 38 L CA 0.722 55.646 54.840 0.141 0.000 0.755 38 L CB -0.286 41.853 42.059 0.134 0.000 0.904 38 L HN 0.001 nan 8.230 nan 0.000 0.435 39 N N -0.090 118.706 118.700 0.159 0.000 2.025 39 N HA -0.239 4.500 4.740 -0.001 0.000 0.194 39 N C 1.839 177.390 175.510 0.069 0.000 1.044 39 N CA 1.483 54.612 53.050 0.130 0.000 0.851 39 N CB 0.072 38.621 38.487 0.104 0.000 1.036 39 N HN 0.097 nan 8.380 nan 0.000 0.422 40 E N -0.308 119.906 120.200 0.023 0.000 2.077 40 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 40 E C 2.028 178.590 176.600 -0.063 0.000 0.989 40 E CA 1.167 57.552 56.400 -0.026 0.000 0.800 40 E CB -0.920 28.734 29.700 -0.077 0.000 0.746 40 E HN 0.423 nan 8.360 nan 0.000 0.452 41 T N 2.077 116.574 114.554 -0.095 0.000 2.665 41 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 41 T C 1.542 176.117 174.700 -0.208 0.000 1.035 41 T CA 1.501 63.460 62.100 -0.234 0.000 1.151 41 T CB -0.231 68.561 68.868 -0.126 0.000 0.862 41 T HN 0.118 nan 8.240 nan 0.000 0.438 42 N N 0.943 119.676 118.700 0.055 0.000 2.244 42 N HA -0.017 4.723 4.740 -0.001 0.000 0.183 42 N C 1.794 177.340 175.510 0.061 0.000 1.016 42 N CA 0.841 53.981 53.050 0.150 0.000 0.866 42 N CB -0.149 38.453 38.487 0.191 0.000 0.980 42 N HN 0.465 nan 8.380 nan 0.000 0.430 43 K N -0.173 120.249 120.400 0.037 0.000 2.148 43 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 43 K C 1.860 178.478 176.600 0.030 0.000 1.050 43 K CA 0.714 57.023 56.287 0.037 0.000 0.942 43 K CB -0.180 32.346 32.500 0.044 0.000 0.724 43 K HN 0.224 nan 8.250 nan 0.000 0.446 44 Y N 0.340 120.563 120.300 -0.129 0.000 2.163 44 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 44 Y C 1.834 177.691 175.900 -0.071 0.000 1.136 44 Y CA 1.410 59.419 58.100 -0.151 0.000 1.147 44 Y CB -0.158 38.131 38.460 -0.285 0.000 0.987 44 Y HN -0.027 nan 8.280 nan 0.000 0.509 45 Y N -0.304 120.030 120.300 0.057 0.000 2.165 45 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 45 Y C 2.362 178.203 175.900 -0.099 0.000 1.155 45 Y CA 1.322 59.392 58.100 -0.051 0.000 1.164 45 Y CB -1.259 37.184 38.460 -0.029 0.000 0.978 45 Y HN 0.292 nan 8.280 nan 0.000 0.513 46 L N -0.392 120.884 121.223 0.089 0.000 1.976 46 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 46 L C 2.261 179.124 176.870 -0.012 0.000 1.071 46 L CA 2.409 57.275 54.840 0.044 0.000 0.746 46 L CB -1.342 40.744 42.059 0.045 0.000 0.890 46 L HN 0.159 nan 8.230 nan 0.000 0.432 47 T N 0.196 114.716 114.554 -0.057 0.000 2.721 47 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 47 T C 1.295 175.914 174.700 -0.135 0.000 1.038 47 T CA 2.154 64.199 62.100 -0.091 0.000 1.145 47 T CB -0.554 68.243 68.868 -0.119 0.000 0.858 47 T HN 0.469 nan 8.240 nan 0.000 0.459 48 N N 0.602 119.166 118.700 -0.227 0.000 2.276 48 N HA 0.195 4.934 4.740 -0.001 0.000 0.212 48 N C -0.134 175.321 175.510 -0.091 0.000 1.127 48 N CA -0.117 52.812 53.050 -0.201 0.000 0.834 48 N CB 0.168 38.433 38.487 -0.370 0.000 1.014 48 N HN 0.299 nan 8.380 nan 0.000 0.491 49 Q N -0.517 119.255 119.800 -0.047 0.000 2.457 49 Q HA -0.231 4.109 4.340 -0.001 0.000 0.283 49 Q C 0.422 176.426 176.000 0.007 0.000 1.234 49 Q CA 0.284 56.082 55.803 -0.008 0.000 0.877 49 Q CB -1.571 27.159 28.738 -0.013 0.000 1.250 49 Q HN 0.597 nan 8.270 nan 0.000 0.481 50 I N -1.164 119.423 120.570 0.029 0.000 2.494 50 I HA 0.100 4.270 4.170 -0.001 0.000 0.250 50 I C 0.956 177.128 176.117 0.091 0.000 1.112 50 I CA 1.075 62.407 61.300 0.053 0.000 1.438 50 I CB 0.340 38.381 38.000 0.069 0.000 1.111 50 I HN 0.329 nan 8.210 nan 0.000 0.431 51 A N -0.266 122.594 122.820 0.067 0.000 2.601 51 A HA 0.670 4.990 4.320 -0.001 0.000 0.291 51 A C -1.452 176.191 177.584 0.098 0.000 1.075 51 A CA -0.387 51.707 52.037 0.094 0.000 0.671 51 A CB 1.410 20.379 19.000 -0.052 0.000 1.277 51 A HN -0.196 nan 8.150 nan 0.000 0.417 52 V N 1.718 121.698 119.914 0.111 0.000 2.305 52 V HA 0.519 4.638 4.120 -0.001 0.000 0.275 52 V C -0.724 175.436 176.094 0.110 0.000 1.020 52 V CA 0.075 62.442 62.300 0.111 0.000 0.811 52 V CB 0.297 32.209 31.823 0.149 0.000 1.031 52 V HN 0.617 nan 8.190 nan 0.000 0.439 53 I N 4.461 125.031 120.570 0.000 0.000 2.533 53 I HA 0.587 4.757 4.170 -0.001 0.000 0.290 53 I C -0.736 175.251 176.117 -0.215 0.000 1.056 53 I CA -0.465 60.865 61.300 0.050 0.000 1.057 53 I CB 2.244 40.406 38.000 0.270 0.000 1.240 53 I HN 0.526 nan 8.210 nan 0.000 0.423 54 H N 4.127 123.271 119.070 0.124 0.000 2.821 54 H HA 0.359 4.915 4.556 -0.000 0.000 0.373 54 H C -1.030 174.262 175.328 -0.059 0.000 1.165 54 H CA -0.974 55.117 56.048 0.072 0.000 1.154 54 H CB 2.953 32.723 29.762 0.013 0.000 1.765 54 H HN 0.419 nan 8.280 nan 0.000 0.549 55 K N 2.206 122.568 120.400 -0.063 0.000 2.276 55 K HA 0.149 4.469 4.320 -0.001 0.000 0.283 55 K C -0.497 175.942 176.600 -0.270 0.000 1.044 55 K CA -0.434 55.544 56.287 -0.515 0.000 0.944 55 K CB 0.612 32.795 32.500 -0.528 0.000 1.012 55 K HN 0.450 nan 8.250 nan 0.000 0.472 56 K N 4.517 124.726 120.400 -0.319 0.000 2.295 56 K HA 0.162 4.482 4.320 -0.001 0.000 0.270 56 K C -2.296 174.192 176.600 -0.187 0.000 1.011 56 K CA -1.581 54.585 56.287 -0.201 0.000 0.953 56 K CB 0.333 32.722 32.500 -0.185 0.000 0.956 56 K HN 0.451 nan 8.250 nan 0.000 0.477 57 P HA 0.003 nan 4.420 nan 0.000 0.269 57 P C -0.850 176.365 177.300 -0.140 0.000 1.209 57 P CA -0.147 62.876 63.100 -0.128 0.000 0.776 57 P CB 0.479 32.112 31.700 -0.111 0.000 0.876 58 T N 3.514 117.976 114.554 -0.153 0.000 2.919 58 T HA 0.300 4.650 4.350 -0.001 0.000 0.302 58 T C -2.093 172.492 174.700 -0.193 0.000 1.031 58 T CA -0.975 61.026 62.100 -0.166 0.000 1.127 58 T CB -0.471 68.279 68.868 -0.197 0.000 0.952 58 T HN 0.298 nan 8.240 nan 0.000 0.540 59 P HA 0.425 nan 4.420 nan 0.000 0.275 59 P C -0.868 176.328 177.300 -0.172 0.000 1.227 59 P CA -0.629 62.393 63.100 -0.130 0.000 0.781 59 P CB 0.612 32.264 31.700 -0.079 0.000 0.906 60 V N 0.052 119.876 119.914 -0.150 0.000 2.876 60 V HA 0.508 4.628 4.120 -0.001 0.000 0.312 60 V C 0.139 176.216 176.094 -0.028 0.000 1.085 60 V CA -1.133 61.094 62.300 -0.122 0.000 0.945 60 V CB 1.609 33.312 31.823 -0.200 0.000 1.017 60 V HN 0.425 nan 8.190 nan 0.000 0.428 78 A N 1.258 123.842 122.820 -0.393 0.000 3.118 78 A HA 0.404 4.724 4.320 -0.001 0.000 0.256 78 A C -0.623 176.777 177.584 -0.307 0.000 1.667 78 A CA -0.003 51.859 52.037 -0.291 0.000 1.338 78 A CB -0.793 18.105 19.000 -0.169 0.000 1.127 78 A HN 0.096 nan 8.150 nan 0.000 0.634 79 Y N -0.589 119.772 120.300 0.101 0.000 2.360 79 Y HA 0.579 5.129 4.550 -0.001 0.000 0.337 79 Y C -0.020 176.005 175.900 0.208 0.000 1.039 79 Y CA -1.324 56.869 58.100 0.156 0.000 1.109 79 Y CB 0.810 39.324 38.460 0.090 0.000 1.201 79 Y HN 0.394 nan 8.280 nan 0.000 0.458 80 F N 2.554 122.590 119.950 0.145 0.000 2.399 80 F HA 0.407 4.933 4.527 -0.001 0.000 0.342 80 F C 0.403 176.238 175.800 0.058 0.000 1.106 80 F CA -0.898 57.144 58.000 0.069 0.000 1.196 80 F CB 0.893 39.916 39.000 0.038 0.000 1.163 80 F HN 0.311 nan 8.300 nan 0.000 0.547 81 K N 1.450 121.936 120.400 0.142 0.000 2.267 81 K HA 0.348 4.668 4.320 -0.001 0.000 0.246 81 K C -0.957 175.676 176.600 0.055 0.000 0.954 81 K CA -1.082 55.253 56.287 0.081 0.000 0.824 81 K CB 1.786 34.307 32.500 0.035 0.000 1.167 81 K HN 0.544 nan 8.250 nan 0.000 0.431 82 Q N 1.317 121.144 119.800 0.045 0.000 2.304 82 Q HA 0.124 4.463 4.340 -0.001 0.000 0.260 82 Q C -0.784 175.243 176.000 0.045 0.000 0.965 82 Q CA 0.204 56.019 55.803 0.020 0.000 0.898 82 Q CB 1.293 30.039 28.738 0.013 0.000 1.196 82 Q HN 0.462 nan 8.270 nan 0.000 0.402 83 S N 1.959 117.680 115.700 0.035 0.000 2.562 83 S HA 0.260 4.730 4.470 -0.001 0.000 0.275 83 S C 0.452 175.111 174.600 0.097 0.000 1.281 83 S CA -0.043 58.172 58.200 0.024 0.000 1.045 83 S CB 0.601 63.794 63.200 -0.011 0.000 0.962 83 S HN 0.754 nan 8.310 nan 0.000 0.503 84 S N 2.453 118.146 115.700 -0.011 0.000 2.634 84 S HA 0.223 4.692 4.470 -0.001 0.000 0.221 84 S C 0.588 175.132 174.600 -0.093 0.000 0.952 84 S CA 0.114 58.264 58.200 -0.083 0.000 0.930 84 S CB -0.712 62.295 63.200 -0.321 0.000 0.780 84 S HN 0.934 nan 8.310 nan 0.000 0.498 85 T N -1.150 113.323 114.554 -0.136 0.000 2.838 85 T HA 0.615 4.964 4.350 -0.001 0.000 0.292 85 T C -0.007 174.581 174.700 -0.187 0.000 1.113 85 T CA -0.274 61.608 62.100 -0.364 0.000 1.008 85 T CB 1.008 69.422 68.868 -0.757 0.000 1.259 85 T HN 0.274 nan 8.240 nan 0.000 0.520 86 T N -0.440 113.995 114.554 -0.198 0.000 2.802 86 T HA 0.254 4.603 4.350 -0.001 0.000 0.305 86 T C 0.172 174.778 174.700 -0.156 0.000 1.053 86 T CA -0.181 61.876 62.100 -0.071 0.000 1.058 86 T CB 0.042 68.906 68.868 -0.006 0.000 0.988 86 T HN 0.564 nan 8.240 nan 0.000 0.539 87 D N -0.611 119.694 120.400 -0.158 0.000 2.333 87 D HA 0.141 4.781 4.640 -0.001 0.000 0.208 87 D C -0.466 175.461 176.300 -0.621 0.000 0.984 87 D CA 0.767 54.562 54.000 -0.341 0.000 0.873 87 D CB -0.040 40.556 40.800 -0.340 0.000 0.935 87 D HN 0.604 nan 8.370 nan 0.000 0.521 88 Y N 0.654 120.657 120.300 -0.496 0.000 2.393 88 Y HA 0.432 4.982 4.550 0.000 0.000 0.341 88 Y C 0.423 175.945 175.900 -0.630 0.000 0.988 88 Y CA -1.222 56.429 58.100 -0.749 0.000 1.078 88 Y CB 1.375 38.781 38.460 -1.758 0.000 1.203 88 Y HN -0.183 nan 8.280 nan 0.000 0.453 89 N N 0.274 118.830 118.700 -0.241 0.000 2.927 89 N HA 0.812 5.551 4.740 -0.001 0.000 0.248 89 N C -0.659 174.776 175.510 -0.125 0.000 1.443 89 N CA -0.261 52.639 53.050 -0.250 0.000 0.870 89 N CB 1.715 40.066 38.487 -0.227 0.000 1.444 89 N HN 0.887 nan 8.380 nan 0.000 0.519 90 G N -0.654 108.025 108.800 -0.201 0.000 2.360 90 G HA2 0.379 4.338 3.960 -0.001 0.000 0.276 90 G HA3 0.379 4.338 3.960 -0.001 0.000 0.276 90 G C -1.989 172.904 174.900 -0.012 0.000 1.256 90 G CA -0.342 44.752 45.100 -0.010 0.000 0.890 90 G HN 0.881 nan 8.290 nan 0.000 0.486 91 I N -0.502 120.125 120.570 0.095 0.000 2.619 91 I HA 0.773 4.942 4.170 -0.001 0.000 0.292 91 I C -2.027 174.205 176.117 0.193 0.000 1.100 91 I CA -1.229 60.150 61.300 0.131 0.000 1.043 91 I CB 2.235 40.308 38.000 0.122 0.000 1.239 91 I HN 0.705 nan 8.210 nan 0.000 0.420 92 Y N 7.291 127.605 120.300 0.023 0.000 2.332 92 Y HA 0.379 4.928 4.550 -0.001 0.000 0.325 92 Y C -0.312 175.583 175.900 -0.009 0.000 1.054 92 Y CA -1.210 56.866 58.100 -0.041 0.000 1.119 92 Y CB 1.000 39.414 38.460 -0.077 0.000 1.168 92 Y HN 0.648 nan 8.280 nan 0.000 0.439 93 K N 4.858 124.970 120.400 -0.479 0.000 3.150 93 K HA -0.233 4.087 4.320 -0.001 0.000 0.267 93 K C 0.906 177.459 176.600 -0.077 0.000 1.028 93 K CA 1.076 57.095 56.287 -0.447 0.000 0.753 93 K CB -1.568 30.374 32.500 -0.929 0.000 1.288 93 K HN 1.440 nan 8.250 nan 0.000 0.473 94 G N -0.378 108.415 108.800 -0.010 0.000 2.284 94 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.247 94 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.247 94 G C 0.058 175.025 174.900 0.112 0.000 1.012 94 G CA 0.451 45.585 45.100 0.057 0.000 0.618 94 G HN 0.266 nan 8.290 nan 0.000 0.521 95 R N -0.236 120.361 120.500 0.161 0.000 2.486 95 R HA 0.496 4.836 4.340 -0.001 0.000 0.286 95 R C -0.359 176.078 176.300 0.229 0.000 0.999 95 R CA -0.790 55.431 56.100 0.203 0.000 0.993 95 R CB 1.021 31.466 30.300 0.242 0.000 1.084 95 R HN 0.284 nan 8.270 nan 0.000 0.487 96 Y N 2.757 123.120 120.300 0.105 0.000 2.377 96 Y HA 0.177 4.726 4.550 -0.001 0.000 0.330 96 Y C -0.387 175.590 175.900 0.128 0.000 1.108 96 Y CA -0.081 58.083 58.100 0.106 0.000 1.308 96 Y CB 0.578 39.080 38.460 0.070 0.000 1.216 96 Y HN 0.307 nan 8.280 nan 0.000 0.518 97 I N 6.383 126.733 120.570 -0.367 0.000 2.509 97 I HA 0.337 4.506 4.170 -0.001 0.000 0.293 97 I C -0.814 175.044 176.117 -0.431 0.000 1.020 97 I CA -0.841 60.370 61.300 -0.149 0.000 1.088 97 I CB 1.648 39.734 38.000 0.144 0.000 1.267 97 I HN 0.673 nan 8.210 nan 0.000 0.430 98 D N 6.466 126.732 120.400 -0.224 0.000 2.947 98 D HA 0.603 5.242 4.640 -0.001 0.000 0.224 98 D C -1.709 174.409 176.300 -0.303 0.000 1.230 98 D CA -0.046 53.806 54.000 -0.247 0.000 0.871 98 D CB 2.735 43.528 40.800 -0.011 0.000 1.671 98 D HN 0.303 nan 8.370 nan 0.000 0.507 99 F N 0.449 120.126 119.950 -0.455 0.000 2.741 99 F HA 0.674 5.201 4.527 0.001 0.000 0.311 99 F C -1.521 174.122 175.800 -0.262 0.000 1.149 99 F CA -0.952 56.644 58.000 -0.674 0.000 0.930 99 F CB 1.277 39.359 39.000 -1.530 0.000 1.312 99 F HN 0.072 nan 8.300 nan 0.000 0.450 100 E N 1.322 121.517 120.200 -0.007 0.000 2.277 100 E HA 0.844 5.194 4.350 -0.001 0.000 0.266 100 E C -1.640 175.136 176.600 0.294 0.000 0.901 100 E CA -0.964 55.537 56.400 0.167 0.000 0.782 100 E CB 2.192 31.973 29.700 0.135 0.000 1.228 100 E HN 1.090 nan 8.360 nan 0.000 0.424 101 A N 3.439 126.478 122.820 0.366 0.000 2.398 101 A HA 0.801 5.121 4.320 -0.001 0.000 0.301 101 A C -1.214 176.550 177.584 0.299 0.000 1.041 101 A CA -0.801 51.408 52.037 0.287 0.000 0.711 101 A CB 1.053 20.151 19.000 0.164 0.000 1.240 101 A HN 0.354 nan 8.150 nan 0.000 0.420 102 K N 1.458 122.026 120.400 0.279 0.000 2.508 102 K HA 0.516 4.835 4.320 -0.001 0.000 0.260 102 K C -0.994 175.735 176.600 0.215 0.000 0.949 102 K CA -0.404 56.013 56.287 0.215 0.000 0.834 102 K CB 2.547 35.134 32.500 0.145 0.000 1.365 102 K HN 0.982 nan 8.250 nan 0.000 0.437 103 E N -0.271 119.995 120.200 0.110 0.000 2.299 103 E HA 0.673 5.023 4.350 -0.001 0.000 0.265 103 E C -0.926 175.646 176.600 -0.047 0.000 0.911 103 E CA -0.874 55.563 56.400 0.061 0.000 0.789 103 E CB 2.376 32.096 29.700 0.034 0.000 1.246 103 E HN 0.340 nan 8.360 nan 0.000 0.427 104 T N -0.304 114.208 114.554 -0.071 0.000 2.923 104 T HA 0.273 4.623 4.350 -0.001 0.000 0.311 104 T C -0.095 174.566 174.700 -0.065 0.000 1.183 104 T CA -0.603 61.416 62.100 -0.136 0.000 1.020 104 T CB 1.737 70.437 68.868 -0.279 0.000 1.165 104 T HN 0.574 nan 8.240 nan 0.000 0.482 105 K N 1.761 122.136 120.400 -0.041 0.000 1.984 105 K HA 0.081 4.401 4.320 -0.001 0.000 0.219 105 K C 0.805 177.434 176.600 0.049 0.000 1.033 105 K CA 0.216 56.506 56.287 0.005 0.000 0.983 105 K CB -0.336 32.165 32.500 0.003 0.000 0.762 105 K HN 0.711 nan 8.250 nan 0.000 0.445 106 N N 1.475 120.205 118.700 0.051 0.000 1.324 106 N HA -0.210 4.530 4.740 -0.001 0.000 0.441 106 N C -0.075 175.604 175.510 0.281 0.000 1.092 106 N CA 0.823 53.942 53.050 0.115 0.000 0.798 106 N CB 0.389 38.923 38.487 0.078 0.000 0.901 106 N HN 0.290 nan 8.380 nan 0.000 0.600 107 K N 2.107 122.640 120.400 0.221 0.000 2.352 107 K HA 0.056 4.375 4.320 -0.001 0.000 0.194 107 K C 1.247 177.835 176.600 -0.019 0.000 1.038 107 K CA 0.748 57.160 56.287 0.209 0.000 1.023 107 K CB 0.389 32.944 32.500 0.093 0.000 0.840 107 K HN 0.533 nan 8.250 nan 0.000 0.519 108 T N 0.363 114.917 114.554 -0.000 0.000 3.042 108 T HA 0.034 4.383 4.350 -0.001 0.000 0.245 108 T C 0.871 175.495 174.700 -0.127 0.000 1.029 108 T CA 0.090 62.093 62.100 -0.163 0.000 1.120 108 T CB 0.338 69.168 68.868 -0.064 0.000 0.917 108 T HN 0.194 nan 8.240 nan 0.000 0.467 109 S N 0.505 116.322 115.700 0.195 0.000 2.588 109 S HA 0.680 5.150 4.470 -0.001 0.000 0.275 109 S C -1.555 173.282 174.600 0.395 0.000 1.130 109 S CA -0.997 57.382 58.200 0.298 0.000 0.855 109 S CB 1.635 64.904 63.200 0.116 0.000 1.116 109 S HN 0.198 nan 8.310 nan 0.000 0.472 110 F N 3.744 123.806 119.950 0.186 0.000 2.334 110 F HA 0.475 5.002 4.527 -0.001 0.000 0.367 110 F C -2.431 173.374 175.800 0.009 0.000 1.115 110 F CA -2.234 55.785 58.000 0.032 0.000 1.116 110 F CB 1.049 40.030 39.000 -0.031 0.000 1.230 110 F HN 0.297 nan 8.300 nan 0.000 0.484 111 P HA -0.042 nan 4.420 nan 0.000 0.260 111 P C 0.940 178.148 177.300 -0.154 0.000 1.207 111 P CA 0.443 63.418 63.100 -0.209 0.000 0.780 111 P CB 0.700 32.245 31.700 -0.258 0.000 0.789 112 L N 2.641 123.947 121.223 0.139 0.000 2.353 112 L HA -0.182 4.158 4.340 -0.001 0.000 0.220 112 L C 2.361 179.444 176.870 0.355 0.000 1.133 112 L CA 1.178 56.244 54.840 0.375 0.000 0.798 112 L CB -0.533 41.778 42.059 0.420 0.000 0.922 112 L HN 0.481 nan 8.230 nan 0.000 0.445 113 Q N -0.822 119.063 119.800 0.142 0.000 2.466 113 Q HA -0.123 4.216 4.340 -0.001 0.000 0.210 113 Q C 1.034 177.069 176.000 0.058 0.000 0.961 113 Q CA 0.421 56.317 55.803 0.154 0.000 0.953 113 Q CB -0.182 28.595 28.738 0.066 0.000 1.011 113 Q HN 0.458 nan 8.270 nan 0.000 0.516 114 N N 0.151 118.777 118.700 -0.123 0.000 2.223 114 N HA -0.033 4.707 4.740 -0.001 0.000 0.185 114 N C -0.125 175.263 175.510 -0.202 0.000 1.016 114 N CA 0.771 53.645 53.050 -0.294 0.000 0.863 114 N CB -0.022 38.080 38.487 -0.641 0.000 0.983 114 N HN 0.165 nan 8.380 nan 0.000 0.429 115 F N -0.003 120.134 119.950 0.313 0.000 2.364 115 F HA 0.323 4.849 4.527 -0.002 0.000 0.316 115 F C 1.202 177.215 175.800 0.355 0.000 1.133 115 F CA -0.795 57.369 58.000 0.273 0.000 1.051 115 F CB 0.321 39.430 39.000 0.181 0.000 1.342 115 F HN 0.040 nan 8.300 nan 0.000 0.507 116 H N -1.511 117.745 119.070 0.311 0.000 3.017 116 H HA 0.310 4.866 4.556 -0.001 0.000 0.346 116 H C -0.633 174.754 175.328 0.099 0.000 1.286 116 H CA -0.649 55.562 56.048 0.273 0.000 1.120 116 H CB 0.739 30.625 29.762 0.207 0.000 1.860 116 H HN 0.509 nan 8.280 nan 0.000 0.542 117 D N 0.360 120.647 120.400 -0.189 0.000 2.106 117 D HA -0.153 4.486 4.640 -0.001 0.000 0.191 117 D C 1.650 177.736 176.300 -0.356 0.000 0.997 117 D CA 2.125 56.040 54.000 -0.142 0.000 0.834 117 D CB -0.138 40.654 40.800 -0.014 0.000 0.956 117 D HN 0.660 nan 8.370 nan 0.000 0.448 118 H N 0.049 118.756 119.070 -0.606 0.000 2.353 118 H HA -0.134 4.422 4.556 -0.001 0.000 0.298 118 H C 2.244 177.418 175.328 -0.256 0.000 1.103 118 H CA 1.095 56.926 56.048 -0.361 0.000 1.293 118 H CB 0.107 29.741 29.762 -0.214 0.000 1.372 118 H HN 0.221 nan 8.280 nan 0.000 0.501 119 Q N 0.051 119.726 119.800 -0.209 0.000 2.096 119 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 119 Q C 2.281 178.218 176.000 -0.105 0.000 0.982 119 Q CA 1.137 56.915 55.803 -0.042 0.000 0.850 119 Q CB 0.095 28.866 28.738 0.056 0.000 0.901 119 Q HN 0.492 nan 8.270 nan 0.000 0.422 120 I N 0.782 121.168 120.570 -0.307 0.000 2.226 120 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 120 I C 2.364 178.343 176.117 -0.230 0.000 1.100 120 I CA 1.395 62.471 61.300 -0.373 0.000 1.374 120 I CB -0.892 36.547 38.000 -0.936 0.000 1.057 120 I HN 0.263 nan 8.210 nan 0.000 0.413 121 E N 0.737 120.829 120.200 -0.180 0.000 2.077 121 E HA -0.295 4.055 4.350 -0.001 0.000 0.193 121 E C 2.242 178.796 176.600 -0.076 0.000 0.989 121 E CA 1.699 58.028 56.400 -0.119 0.000 0.800 121 E CB -0.403 29.280 29.700 -0.029 0.000 0.746 121 E HN 0.536 nan 8.360 nan 0.000 0.452 122 H N -0.262 118.761 119.070 -0.077 0.000 2.319 122 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 122 H C 1.891 177.208 175.328 -0.018 0.000 1.092 122 H CA 2.585 58.606 56.048 -0.046 0.000 1.302 122 H CB -0.165 29.577 29.762 -0.033 0.000 1.373 122 H HN 0.213 nan 8.280 nan 0.000 0.497 123 M N 0.151 119.684 119.600 -0.112 0.000 2.117 123 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 123 M C 2.302 178.624 176.300 0.036 0.000 1.065 123 M CA 1.660 56.941 55.300 -0.032 0.000 1.114 123 M CB -0.141 32.551 32.600 0.154 0.000 1.361 123 M HN 0.216 nan 8.290 nan 0.000 0.408 124 K N 0.355 120.686 120.400 -0.115 0.000 2.044 124 K HA -0.226 4.093 4.320 -0.001 0.000 0.210 124 K C 2.041 178.553 176.600 -0.147 0.000 1.049 124 K CA 1.664 57.783 56.287 -0.279 0.000 0.927 124 K CB -0.273 31.946 32.500 -0.468 0.000 0.713 124 K HN 0.470 nan 8.250 nan 0.000 0.443 125 Q N 0.255 119.953 119.800 -0.170 0.000 2.096 125 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 125 Q C 2.214 178.123 176.000 -0.151 0.000 0.982 125 Q CA 1.443 57.154 55.803 -0.154 0.000 0.850 125 Q CB -0.094 28.545 28.738 -0.165 0.000 0.901 125 Q HN 0.120 nan 8.270 nan 0.000 0.422 126 V N 0.983 120.774 119.914 -0.205 0.000 2.295 126 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 126 V C 2.237 178.324 176.094 -0.011 0.000 1.049 126 V CA 1.484 63.702 62.300 -0.136 0.000 1.024 126 V CB -0.407 31.358 31.823 -0.096 0.000 0.648 126 V HN 0.203 nan 8.190 nan 0.000 0.447 127 K N 0.471 120.902 120.400 0.052 0.000 2.057 127 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 127 K C 2.219 178.862 176.600 0.071 0.000 1.049 127 K CA 1.659 58.017 56.287 0.118 0.000 0.931 127 K CB -0.906 31.735 32.500 0.235 0.000 0.714 127 K HN 0.457 nan 8.250 nan 0.000 0.440 128 A N 1.036 123.870 122.820 0.024 0.000 2.019 128 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 128 A C 1.652 179.231 177.584 -0.008 0.000 1.164 128 A CA 1.115 53.153 52.037 0.002 0.000 0.644 128 A CB -0.221 18.761 19.000 -0.029 0.000 0.805 128 A HN 0.299 nan 8.150 nan 0.000 0.449 129 Q N 0.109 119.892 119.800 -0.028 0.000 2.329 129 Q HA 0.007 4.347 4.340 -0.001 0.000 0.208 129 Q C -0.656 175.341 176.000 -0.005 0.000 0.934 129 Q CA 0.363 56.142 55.803 -0.039 0.000 0.951 129 Q CB -0.072 28.608 28.738 -0.097 0.000 1.017 129 Q HN 0.614 nan 8.270 nan 0.000 0.490 130 D N 0.033 120.452 120.400 0.031 0.000 2.751 130 D HA -0.157 4.483 4.640 -0.001 0.000 0.233 130 D C 0.451 176.800 176.300 0.081 0.000 1.149 130 D CA 1.321 55.357 54.000 0.061 0.000 0.682 130 D CB -1.416 39.413 40.800 0.047 0.000 1.068 130 D HN 0.428 nan 8.370 nan 0.000 0.429 131 G N -0.445 108.414 108.800 0.099 0.000 2.528 131 G HA2 0.574 4.534 3.960 -0.001 0.000 0.289 131 G HA3 0.574 4.534 3.960 -0.001 0.000 0.289 131 G C 0.331 175.307 174.900 0.126 0.000 1.192 131 G CA -0.776 44.428 45.100 0.172 0.000 0.921 131 G HN 0.233 nan 8.290 nan 0.000 0.512 132 I N 0.207 120.827 120.570 0.082 0.000 2.301 132 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 132 I C -0.006 176.204 176.117 0.156 0.000 1.046 132 I CA -0.177 61.111 61.300 -0.019 0.000 1.282 132 I CB 0.847 38.714 38.000 -0.221 0.000 1.409 132 I HN 0.231 nan 8.210 nan 0.000 0.484 133 C N 7.961 127.383 119.300 0.204 0.000 2.712 133 C HA 0.901 5.361 4.460 -0.001 0.000 0.308 133 C C -0.746 174.339 174.990 0.159 0.000 1.201 133 C CA -0.457 58.626 59.018 0.108 0.000 1.554 133 C CB 0.942 28.727 27.740 0.075 0.000 2.117 133 C HN 0.772 nan 8.230 nan 0.000 0.480 134 F N 3.122 122.985 119.950 -0.145 0.000 2.944 134 F HA 0.648 5.175 4.527 0.001 0.000 0.324 134 F C -1.152 174.444 175.800 -0.340 0.000 1.151 134 F CA -0.834 56.953 58.000 -0.354 0.000 0.883 134 F CB 0.296 38.838 39.000 -0.763 0.000 1.341 134 F HN 0.638 nan 8.300 nan 0.000 0.456 135 V N -0.261 119.552 119.914 -0.168 0.000 3.001 135 V HA 0.823 4.943 4.120 -0.001 0.000 0.314 135 V C -1.028 175.041 176.094 -0.043 0.000 1.099 135 V CA -1.124 61.095 62.300 -0.135 0.000 0.989 135 V CB 2.003 33.730 31.823 -0.160 0.000 1.040 135 V HN 0.902 nan 8.190 nan 0.000 0.434 136 I N 2.976 123.550 120.570 0.007 0.000 2.418 136 I HA 0.542 4.711 4.170 -0.001 0.000 0.287 136 I C -0.913 175.253 176.117 0.082 0.000 1.008 136 I CA -0.379 60.922 61.300 0.002 0.000 1.104 136 I CB 1.846 39.784 38.000 -0.103 0.000 1.264 136 I HN 0.530 nan 8.210 nan 0.000 0.438 137 I N 4.852 125.474 120.570 0.087 0.000 2.436 137 I HA 0.230 4.399 4.170 -0.001 0.000 0.289 137 I C 0.010 176.204 176.117 0.128 0.000 1.010 137 I CA -0.366 60.979 61.300 0.075 0.000 1.098 137 I CB 2.054 39.969 38.000 -0.142 0.000 1.266 137 I HN 0.433 nan 8.210 nan 0.000 0.434 138 S N 5.775 121.538 115.700 0.104 0.000 2.434 138 S HA 0.837 5.307 4.470 -0.001 0.000 0.318 138 S C -0.547 174.055 174.600 0.004 0.000 1.062 138 S CA -0.268 57.959 58.200 0.044 0.000 1.116 138 S CB 0.229 63.452 63.200 0.039 0.000 0.977 138 S HN 0.738 nan 8.310 nan 0.000 0.480 139 A N 3.390 126.171 122.820 -0.066 0.000 2.594 139 A HA 0.683 5.003 4.320 -0.001 0.000 0.296 139 A C -0.628 176.834 177.584 -0.203 0.000 1.061 139 A CA -0.707 51.124 52.037 -0.343 0.000 0.689 139 A CB 0.216 18.717 19.000 -0.832 0.000 1.280 139 A HN 1.083 nan 8.150 nan 0.000 0.406 140 F N 0.452 120.498 119.950 0.161 0.000 3.058 140 F HA -0.182 4.344 4.527 -0.001 0.000 0.295 140 F C 0.541 176.398 175.800 0.095 0.000 0.875 140 F CA 1.015 59.095 58.000 0.133 0.000 1.150 140 F CB -2.523 36.588 39.000 0.184 0.000 1.175 140 F HN 0.832 nan 8.300 nan 0.000 0.599 141 D N -1.218 119.284 120.400 0.169 0.000 2.983 141 D HA -0.221 4.419 4.640 -0.001 0.000 0.225 141 D C 0.686 177.004 176.300 0.029 0.000 1.174 141 D CA 1.426 55.476 54.000 0.083 0.000 0.831 141 D CB -0.195 40.655 40.800 0.085 0.000 1.104 141 D HN 0.582 nan 8.370 nan 0.000 0.421 142 Q N -0.998 118.796 119.800 -0.011 0.000 2.668 142 Q HA 0.700 5.040 4.340 -0.001 0.000 0.298 142 Q C -0.348 175.459 176.000 -0.320 0.000 1.071 142 Q CA -0.800 54.878 55.803 -0.210 0.000 0.789 142 Q CB 2.804 31.335 28.738 -0.345 0.000 1.497 142 Q HN -0.003 nan 8.270 nan 0.000 0.460 143 V N 1.131 120.754 119.914 -0.485 0.000 2.623 143 V HA 0.471 4.590 4.120 -0.001 0.000 0.304 143 V C -1.639 174.222 176.094 -0.388 0.000 1.054 143 V CA -0.711 61.407 62.300 -0.304 0.000 0.882 143 V CB 1.399 33.151 31.823 -0.118 0.000 1.002 143 V HN 0.601 nan 8.190 nan 0.000 0.424 144 Y N 3.451 123.782 120.300 0.052 0.000 2.499 144 Y HA 0.634 5.182 4.550 -0.003 0.000 0.347 144 Y C -0.593 175.385 175.900 0.129 0.000 0.987 144 Y CA -0.981 57.182 58.100 0.104 0.000 1.044 144 Y CB 2.094 40.600 38.460 0.076 0.000 1.245 144 Y HN 0.617 nan 8.280 nan 0.000 0.461 145 F N 4.685 124.748 119.950 0.188 0.000 2.361 145 F HA 0.555 5.082 4.527 -0.000 0.000 0.364 145 F C -1.345 174.544 175.800 0.148 0.000 1.120 145 F CA -1.247 56.798 58.000 0.075 0.000 1.102 145 F CB 0.517 39.465 39.000 -0.086 0.000 1.183 145 F HN 0.375 nan 8.300 nan 0.000 0.476 146 L N 6.458 127.751 121.223 0.116 0.000 2.318 146 L HA 0.463 4.803 4.340 -0.001 0.000 0.277 146 L C -0.515 176.392 176.870 0.060 0.000 1.008 146 L CA -0.351 54.588 54.840 0.165 0.000 0.846 146 L CB 0.774 42.878 42.059 0.075 0.000 1.220 146 L HN 0.567 nan 8.230 nan 0.000 0.423 147 E N 3.103 123.436 120.200 0.222 0.000 2.604 147 E HA 0.004 4.353 4.350 -0.001 0.000 0.267 147 E C 1.228 177.789 176.600 -0.065 0.000 0.970 147 E CA 0.861 57.364 56.400 0.172 0.000 0.956 147 E CB 0.561 30.399 29.700 0.229 0.000 0.939 147 E HN 0.747 nan 8.360 nan 0.000 0.465 148 A N 3.671 126.401 122.820 -0.150 0.000 1.978 148 A HA -0.255 4.065 4.320 -0.001 0.000 0.220 148 A C 1.473 178.358 177.584 -1.165 0.000 1.170 148 A CA 1.729 53.406 52.037 -0.600 0.000 0.636 148 A CB -0.324 18.405 19.000 -0.451 0.000 0.810 148 A HN 0.643 nan 8.150 nan 0.000 0.448 149 D N -0.059 120.017 120.400 -0.540 0.000 2.123 149 D HA -0.134 4.505 4.640 -0.001 0.000 0.196 149 D C 1.856 178.057 176.300 -0.165 0.000 0.992 149 D CA 1.252 55.105 54.000 -0.244 0.000 0.833 149 D CB -0.132 40.681 40.800 0.022 0.000 0.954 149 D HN 0.186 nan 8.370 nan 0.000 0.455 150 K N 0.633 120.948 120.400 -0.141 0.000 2.025 150 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 150 K C 2.150 178.689 176.600 -0.101 0.000 1.049 150 K CA 0.276 56.492 56.287 -0.117 0.000 0.933 150 K CB -0.943 31.537 32.500 -0.033 0.000 0.714 150 K HN 0.198 nan 8.250 nan 0.000 0.438 151 L N 0.381 121.562 121.223 -0.070 0.000 2.201 151 L HA -0.038 4.301 4.340 -0.001 0.000 0.212 151 L C 1.793 178.831 176.870 0.280 0.000 1.105 151 L CA 1.315 56.243 54.840 0.148 0.000 0.775 151 L CB -0.377 41.661 42.059 -0.036 0.000 0.913 151 L HN -0.099 nan 8.230 nan 0.000 0.440 152 F N -0.794 119.246 119.950 0.149 0.000 2.069 152 F HA -0.220 4.307 4.527 0.000 0.000 0.298 152 F C 2.452 178.375 175.800 0.205 0.000 1.113 152 F CA 1.321 59.420 58.000 0.165 0.000 1.214 152 F CB -1.782 37.267 39.000 0.081 0.000 0.978 152 F HN 0.151 nan 8.300 nan 0.000 0.474 153 Y N 0.187 120.563 120.300 0.127 0.000 2.029 153 Y HA -0.362 4.188 4.550 0.001 0.000 0.269 153 Y C 2.352 178.239 175.900 -0.022 0.000 1.201 153 Y CA 1.929 59.983 58.100 -0.076 0.000 1.115 153 Y CB -1.037 37.182 38.460 -0.401 0.000 0.945 153 Y HN -0.032 nan 8.280 nan 0.000 0.497 154 F N -1.715 118.553 119.950 0.531 0.000 2.325 154 F HA -0.185 4.340 4.527 -0.002 0.000 0.299 154 F C 2.406 178.411 175.800 0.343 0.000 1.090 154 F CA 1.168 59.422 58.000 0.424 0.000 1.392 154 F CB -1.061 38.153 39.000 0.355 0.000 1.053 154 F HN 0.346 nan 8.300 nan 0.000 0.521 155 W N 1.178 122.695 121.300 0.361 0.000 2.481 155 W HA -0.115 4.545 4.660 -0.002 0.000 0.293 155 W C 1.215 177.830 176.519 0.160 0.000 1.201 155 W CA 1.200 58.707 57.345 0.270 0.000 1.328 155 W CB -0.167 29.462 29.460 0.280 0.000 1.112 155 W HN -0.037 nan 8.180 nan 0.000 0.546 156 D N 0.623 121.208 120.400 0.308 0.000 2.183 156 D HA -0.134 4.506 4.640 -0.001 0.000 0.203 156 D C 1.597 177.890 176.300 -0.013 0.000 0.969 156 D CA 1.194 55.266 54.000 0.120 0.000 0.842 156 D CB -0.273 40.590 40.800 0.105 0.000 0.957 156 D HN 0.273 nan 8.370 nan 0.000 0.484 157 R N 0.626 121.115 120.500 -0.019 0.000 4.263 157 R HA 0.173 4.512 4.340 -0.001 0.000 0.248 157 R C 1.017 177.327 176.300 0.017 0.000 1.796 157 R CA 0.030 56.116 56.100 -0.023 0.000 1.518 157 R CB 0.167 30.434 30.300 -0.055 0.000 1.342 157 R HN -0.068 nan 8.270 nan 0.000 0.706 158 K N 0.522 120.873 120.400 -0.081 0.000 2.274 158 K HA -0.011 4.308 4.320 -0.001 0.000 0.219 158 K C 1.177 177.684 176.600 -0.155 0.000 1.058 158 K CA 0.456 56.648 56.287 -0.159 0.000 0.920 158 K CB 0.140 32.376 32.500 -0.441 0.000 1.124 158 K HN 0.204 nan 8.250 nan 0.000 0.464 159 E N 1.926 122.011 120.200 -0.192 0.000 2.072 159 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 159 E C 1.815 178.371 176.600 -0.072 0.000 0.985 159 E CA 1.421 57.748 56.400 -0.121 0.000 0.801 159 E CB -0.001 29.631 29.700 -0.113 0.000 0.750 159 E HN 0.222 nan 8.360 nan 0.000 0.452 160 K N -0.273 120.088 120.400 -0.065 0.000 1.986 160 K HA -0.167 4.153 4.320 -0.001 0.000 0.230 160 K C -0.136 176.446 176.600 -0.029 0.000 1.048 160 K CA 1.727 57.988 56.287 -0.043 0.000 1.008 160 K CB -0.119 32.355 32.500 -0.044 0.000 0.737 160 K HN 0.107 nan 8.250 nan 0.000 0.447 161 N N -1.028 117.659 118.700 -0.020 0.000 2.410 161 N HA 0.168 4.908 4.740 -0.001 0.000 0.287 161 N C 0.137 175.645 175.510 -0.002 0.000 1.044 161 N CA 0.526 53.571 53.050 -0.009 0.000 0.881 161 N CB 1.815 40.303 38.487 0.001 0.000 1.405 161 N HN 0.572 nan 8.380 nan 0.000 0.490 162 G N 2.718 111.514 108.800 -0.007 0.000 4.982 162 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.351 162 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.351 162 G C 0.225 175.129 174.900 0.007 0.000 1.462 162 G CA 0.225 45.325 45.100 0.001 0.000 1.248 162 G HN 0.551 nan 8.290 nan 0.000 0.842 163 R N 2.124 122.646 120.500 0.037 0.000 2.824 163 R HA 0.199 4.538 4.340 -0.001 0.000 0.240 163 R C 0.814 177.159 176.300 0.076 0.000 1.548 163 R CA 0.979 57.118 56.100 0.067 0.000 1.119 163 R CB -0.056 30.310 30.300 0.110 0.000 1.189 163 R HN 0.809 nan 8.270 nan 0.000 0.596 164 K N -0.941 119.482 120.400 0.038 0.000 2.827 164 K HA 0.247 4.566 4.320 -0.001 0.000 0.222 164 K C -0.192 176.447 176.600 0.064 0.000 1.114 164 K CA -0.325 55.978 56.287 0.026 0.000 1.206 164 K CB 0.649 33.133 32.500 -0.026 0.000 1.035 164 K HN -0.023 nan 8.250 nan 0.000 0.464 165 S N 0.154 115.903 115.700 0.082 0.000 2.579 165 S HA 0.579 5.048 4.470 -0.001 0.000 0.272 165 S C -1.157 173.449 174.600 0.009 0.000 1.141 165 S CA -0.968 57.283 58.200 0.085 0.000 0.843 165 S CB 0.917 64.156 63.200 0.064 0.000 1.122 165 S HN 0.336 nan 8.310 nan 0.000 0.468 166 I N 2.104 122.655 120.570 -0.032 0.000 2.378 166 I HA 0.500 4.669 4.170 -0.001 0.000 0.291 166 I C 0.131 176.231 176.117 -0.029 0.000 0.992 166 I CA -0.675 60.452 61.300 -0.287 0.000 1.154 166 I CB 1.386 39.047 38.000 -0.566 0.000 1.315 166 I HN 0.306 nan 8.210 nan 0.000 0.448 167 R N 3.949 124.408 120.500 -0.067 0.000 2.404 167 R HA 0.218 4.558 4.340 -0.001 0.000 0.291 167 R C 1.101 177.357 176.300 -0.073 0.000 1.025 167 R CA -0.673 55.406 56.100 -0.035 0.000 0.991 167 R CB 1.536 31.804 30.300 -0.054 0.000 1.053 167 R HN 0.550 nan 8.270 nan 0.000 0.479 168 K N 2.126 122.386 120.400 -0.233 0.000 2.097 168 K HA -0.343 3.977 4.320 -0.001 0.000 0.223 168 K C 1.394 177.890 176.600 -0.174 0.000 1.049 168 K CA 2.640 58.675 56.287 -0.420 0.000 0.956 168 K CB -0.111 31.944 32.500 -0.741 0.000 0.746 168 K HN 0.792 nan 8.250 nan 0.000 0.461 169 D N -0.589 119.726 120.400 -0.142 0.000 2.144 169 D HA -0.192 4.448 4.640 -0.001 0.000 0.200 169 D C 1.361 177.621 176.300 -0.066 0.000 0.978 169 D CA 1.231 55.179 54.000 -0.087 0.000 0.833 169 D CB -0.353 40.408 40.800 -0.064 0.000 0.961 169 D HN 0.491 nan 8.370 nan 0.000 0.470 170 E N 0.404 120.567 120.200 -0.062 0.000 2.049 170 E HA -0.188 4.162 4.350 -0.001 0.000 0.198 170 E C 2.326 178.894 176.600 -0.053 0.000 1.007 170 E CA 0.714 57.094 56.400 -0.032 0.000 0.809 170 E CB -0.293 29.349 29.700 -0.097 0.000 0.749 170 E HN 0.209 nan 8.360 nan 0.000 0.450 171 L N 1.666 122.798 121.223 -0.151 0.000 2.079 171 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 171 L C 1.943 178.645 176.870 -0.279 0.000 1.081 171 L CA 1.736 56.425 54.840 -0.251 0.000 0.752 171 L CB -0.315 41.523 42.059 -0.367 0.000 0.896 171 L HN 0.074 nan 8.230 nan 0.000 0.433 172 E N -0.985 119.102 120.200 -0.188 0.000 2.274 172 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 172 E C 1.806 178.364 176.600 -0.069 0.000 0.996 172 E CA 1.022 57.363 56.400 -0.099 0.000 0.840 172 E CB 0.096 29.788 29.700 -0.013 0.000 0.772 172 E HN 0.654 nan 8.360 nan 0.000 0.491 173 E N -0.209 119.949 120.200 -0.070 0.000 2.190 173 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 173 E C 2.066 178.617 176.600 -0.081 0.000 0.978 173 E CA 1.434 57.793 56.400 -0.067 0.000 0.839 173 E CB 0.115 29.788 29.700 -0.044 0.000 0.787 173 E HN 0.251 nan 8.360 nan 0.000 0.473 174 T N -0.614 113.918 114.554 -0.037 0.000 2.983 174 T HA 0.290 4.639 4.350 -0.001 0.000 0.250 174 T C 1.047 175.762 174.700 0.025 0.000 1.037 174 T CA 0.259 62.360 62.100 0.003 0.000 1.142 174 T CB 0.102 69.042 68.868 0.119 0.000 0.876 174 T HN 0.118 nan 8.240 nan 0.000 0.455 175 A N 0.675 123.516 122.820 0.035 0.000 2.295 175 A HA 0.662 4.982 4.320 -0.001 0.000 0.318 175 A C -1.159 176.542 177.584 0.195 0.000 1.134 175 A CA -0.810 51.337 52.037 0.184 0.000 0.827 175 A CB 0.266 19.341 19.000 0.125 0.000 1.136 175 A HN 0.419 nan 8.150 nan 0.000 0.493 176 Y N 1.804 122.242 120.300 0.230 0.000 2.308 176 Y HA 0.396 4.946 4.550 -0.000 0.000 0.329 176 Y C -1.819 174.209 175.900 0.213 0.000 1.111 176 Y CA -2.366 55.829 58.100 0.159 0.000 1.179 176 Y CB 0.867 39.328 38.460 0.002 0.000 1.201 176 Y HN 0.462 nan 8.280 nan 0.000 0.483 177 P HA 0.181 nan 4.420 nan 0.000 0.276 177 P C -0.589 176.738 177.300 0.045 0.000 1.230 177 P CA 0.188 63.328 63.100 0.066 0.000 0.776 177 P CB 1.182 32.895 31.700 0.022 0.000 0.888 178 I N 1.546 122.099 120.570 -0.028 0.000 2.359 178 I HA 0.131 4.300 4.170 -0.001 0.000 0.294 178 I C 0.768 176.864 176.117 -0.035 0.000 0.987 178 I CA -0.665 60.635 61.300 -0.000 0.000 1.225 178 I CB 1.085 39.109 38.000 0.040 0.000 1.366 178 I HN 0.211 nan 8.210 nan 0.000 0.466 179 S N 6.917 122.601 115.700 -0.028 0.000 2.509 179 S HA 0.213 4.682 4.470 -0.001 0.000 0.287 179 S C 0.032 174.604 174.600 -0.046 0.000 1.248 179 S CA -0.330 57.849 58.200 -0.036 0.000 1.089 179 S CB -0.152 63.026 63.200 -0.036 0.000 0.900 179 S HN 0.300 nan 8.310 nan 0.000 0.496 180 L N 3.407 124.600 121.223 -0.049 0.000 2.350 180 L HA 0.690 5.029 4.340 -0.001 0.000 0.275 180 L C 0.927 177.763 176.870 -0.057 0.000 1.099 180 L CA -0.350 54.457 54.840 -0.056 0.000 0.808 180 L CB 1.057 43.087 42.059 -0.048 0.000 1.149 180 L HN 0.762 nan 8.230 nan 0.000 0.442 181 G N 0.219 108.970 108.800 -0.081 0.000 2.721 181 G HA2 0.202 4.162 3.960 -0.001 0.000 0.296 181 G HA3 0.202 4.162 3.960 -0.001 0.000 0.296 181 G C -0.675 174.173 174.900 -0.087 0.000 1.383 181 G CA -0.359 44.700 45.100 -0.069 0.000 0.788 181 G HN 0.482 nan 8.290 nan 0.000 0.500 182 Y N 0.542 120.764 120.300 -0.130 0.000 2.153 182 Y HA 0.278 4.827 4.550 -0.002 0.000 0.289 182 Y C 2.414 178.180 175.900 -0.223 0.000 1.127 182 Y CA 2.512 60.533 58.100 -0.131 0.000 1.131 182 Y CB -0.373 38.030 38.460 -0.095 0.000 0.995 182 Y HN 0.650 nan 8.280 nan 0.000 0.505 183 A N 1.297 123.909 122.820 -0.346 0.000 3.289 183 A HA 0.119 4.439 4.320 -0.001 0.000 0.157 183 A C -1.773 175.195 177.584 -1.028 0.000 1.293 183 A CA 0.343 51.983 52.037 -0.661 0.000 0.896 183 A CB -1.921 16.772 19.000 -0.513 0.000 0.998 183 A HN 0.273 nan 8.150 nan 0.000 0.519 184 P HA 0.129 nan 4.420 nan 0.000 0.267 184 P C 0.040 177.048 177.300 -0.487 0.000 1.209 184 P CA 0.095 62.691 63.100 -0.840 0.000 0.763 184 P CB 0.462 31.724 31.700 -0.729 0.000 0.816 185 R N 2.722 122.983 120.500 -0.398 0.000 2.103 185 R HA -0.045 4.295 4.340 -0.001 0.000 0.242 185 R C 0.682 176.888 176.300 -0.157 0.000 1.142 185 R CA 1.258 57.209 56.100 -0.248 0.000 0.960 185 R CB -0.264 29.919 30.300 -0.194 0.000 0.858 185 R HN 0.520 nan 8.270 nan 0.000 0.439 186 I N 1.141 121.634 120.570 -0.128 0.000 2.493 186 I HA 0.071 4.241 4.170 -0.001 0.000 0.279 186 I C -0.865 175.268 176.117 0.026 0.000 1.045 186 I CA -0.549 60.743 61.300 -0.013 0.000 1.106 186 I CB 1.801 39.840 38.000 0.065 0.000 1.216 186 I HN -0.167 nan 8.210 nan 0.000 0.459 187 D N 5.412 125.806 120.400 -0.010 0.000 2.713 187 D HA 0.038 4.678 4.640 -0.001 0.000 0.229 187 D C 1.081 177.380 176.300 -0.002 0.000 1.136 187 D CA -0.228 53.762 54.000 -0.016 0.000 1.010 187 D CB 0.200 40.971 40.800 -0.048 0.000 1.084 187 D HN 0.501 nan 8.370 nan 0.000 0.495 188 Y N -0.194 120.127 120.300 0.036 0.000 2.373 188 Y HA 0.023 4.572 4.550 -0.002 0.000 0.293 188 Y C 1.733 177.518 175.900 -0.192 0.000 1.129 188 Y CA 0.408 58.470 58.100 -0.064 0.000 1.226 188 Y CB -0.394 38.024 38.460 -0.070 0.000 1.000 188 Y HN 0.102 nan 8.280 nan 0.000 0.549 189 I N 0.301 120.500 120.570 -0.618 0.000 2.454 189 I HA -0.258 3.912 4.170 -0.001 0.000 0.254 189 I C 2.574 178.420 176.117 -0.451 0.000 1.156 189 I CA 1.600 62.465 61.300 -0.726 0.000 1.433 189 I CB -0.820 36.406 38.000 -1.290 0.000 1.082 189 I HN 0.440 nan 8.210 nan 0.000 0.432 190 S N 1.192 116.723 115.700 -0.283 0.000 2.368 190 S HA -0.129 4.341 4.470 -0.001 0.000 0.225 190 S C 2.011 176.480 174.600 -0.219 0.000 1.030 190 S CA 1.218 59.305 58.200 -0.190 0.000 0.999 190 S CB -0.090 63.036 63.200 -0.123 0.000 0.844 190 S HN 0.351 nan 8.310 nan 0.000 0.459 191 I N 0.882 121.269 120.570 -0.305 0.000 2.353 191 I HA -0.079 4.090 4.170 -0.001 0.000 0.248 191 I C 2.034 177.839 176.117 -0.521 0.000 1.119 191 I CA 0.833 61.837 61.300 -0.494 0.000 1.417 191 I CB -0.243 37.316 38.000 -0.735 0.000 1.078 191 I HN 0.316 nan 8.210 nan 0.000 0.421 192 I N 0.642 120.981 120.570 -0.384 0.000 2.226 192 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 192 I C 2.566 178.787 176.117 0.173 0.000 1.100 192 I CA 1.353 62.594 61.300 -0.098 0.000 1.374 192 I CB -0.316 37.643 38.000 -0.069 0.000 1.057 192 I HN 0.220 nan 8.210 nan 0.000 0.413 193 E N 1.061 121.288 120.200 0.046 0.000 2.160 193 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 193 E C 2.087 178.797 176.600 0.184 0.000 0.991 193 E CA 1.551 58.062 56.400 0.185 0.000 0.810 193 E CB -0.005 29.698 29.700 0.006 0.000 0.742 193 E HN 0.453 nan 8.360 nan 0.000 0.466 194 Q N -0.423 119.380 119.800 0.005 0.000 1.994 194 Q HA 0.006 4.345 4.340 -0.001 0.000 0.198 194 Q C 2.302 178.260 176.000 -0.071 0.000 0.976 194 Q CA 1.407 57.178 55.803 -0.052 0.000 0.828 194 Q CB -0.092 28.553 28.738 -0.155 0.000 0.894 194 Q HN 0.328 nan 8.270 nan 0.000 0.432 195 L N -0.998 120.123 121.223 -0.169 0.000 2.191 195 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 195 L C 1.199 177.802 176.870 -0.444 0.000 1.103 195 L CA 1.222 55.864 54.840 -0.330 0.000 0.769 195 L CB -0.064 41.721 42.059 -0.456 0.000 0.908 195 L HN 0.325 nan 8.230 nan 0.000 0.438 196 Y N -3.285 116.999 120.300 -0.028 0.000 2.425 196 Y HA 0.255 4.804 4.550 -0.000 0.000 0.261 196 Y C 0.468 176.119 175.900 -0.416 0.000 1.084 196 Y CA -0.680 57.316 58.100 -0.173 0.000 1.248 196 Y CB 0.640 39.007 38.460 -0.156 0.000 1.270 196 Y HN -0.144 nan 8.280 nan 0.000 0.524 197 F N 0.000 120.025 119.950 0.125 0.000 2.286 197 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 197 F CA 0.000 58.043 58.000 0.072 0.000 1.383 197 F CB 0.000 39.054 39.000 0.090 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574