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 1jck_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNINDKKLNN YDKVKTELLN EDLANKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE VGKVTSGKTc MYGGITKHEG NHFDNGNLQN VLIRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE SNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMIYKDN KMVDSKSVKI EVHLTTKNG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.625 176.600 0.041 0.000 1.382 1 E CA 0.000 56.428 56.400 0.047 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 S N -0.710 115.026 115.700 0.059 0.000 4.948 2 S HA 0.107 4.535 4.470 -0.070 0.000 0.154 2 S C 0.411 175.047 174.600 0.059 0.000 1.026 2 S CA -0.472 57.753 58.200 0.041 0.000 1.308 2 S CB 0.338 63.550 63.200 0.021 0.000 1.915 2 S HN 0.113 nan 8.310 nan 0.000 0.680 3 Q N 4.141 124.000 119.800 0.098 0.000 2.294 3 Q HA 0.423 4.722 4.340 -0.070 0.000 0.257 3 Q C -2.616 173.506 176.000 0.203 0.000 0.955 3 Q CA -2.494 53.385 55.803 0.126 0.000 0.936 3 Q CB 0.948 29.736 28.738 0.083 0.000 1.188 3 Q HN 0.268 nan 8.270 nan 0.000 0.420 4 P HA 0.008 nan 4.420 nan 0.000 0.268 4 P C -0.844 176.544 177.300 0.146 0.000 1.205 4 P CA -0.155 63.016 63.100 0.119 0.000 0.771 4 P CB 0.718 32.462 31.700 0.074 0.000 0.858 5 D N 3.181 123.540 120.400 -0.068 0.000 2.423 5 D HA 0.083 4.681 4.640 -0.070 0.000 0.238 5 D C -1.693 174.276 176.300 -0.551 0.000 1.142 5 D CA -0.743 53.009 54.000 -0.413 0.000 0.884 5 D CB -0.417 40.143 40.800 -0.400 0.000 1.199 5 D HN 0.331 nan 8.370 nan 0.000 0.438 6 P HA -0.028 nan 4.420 nan 0.000 0.267 6 P C -0.362 176.606 177.300 -0.553 0.000 1.205 6 P CA -0.166 62.341 63.100 -0.989 0.000 0.765 6 P CB 0.478 31.026 31.700 -1.919 0.000 0.828 7 M N 6.972 126.407 119.600 -0.275 0.000 2.233 7 M HA 0.160 4.598 4.480 -0.070 0.000 0.350 7 M C -1.283 174.922 176.300 -0.158 0.000 1.176 7 M CA -1.882 53.315 55.300 -0.173 0.000 1.150 7 M CB 1.035 33.586 32.600 -0.082 0.000 1.530 7 M HN 0.141 nan 8.290 nan 0.000 0.459 8 P HA -0.231 nan 4.420 nan 0.000 0.218 8 P C -0.030 177.256 177.300 -0.023 0.000 1.152 8 P CA 2.008 65.067 63.100 -0.067 0.000 0.857 8 P CB -0.472 31.205 31.700 -0.038 0.000 0.787 9 D N -2.185 118.208 120.400 -0.011 0.000 2.395 9 D HA 0.029 4.627 4.640 -0.070 0.000 0.226 9 D C 0.540 176.862 176.300 0.038 0.000 1.146 9 D CA -0.128 53.887 54.000 0.025 0.000 0.830 9 D CB -0.342 40.476 40.800 0.029 0.000 0.958 9 D HN 0.004 nan 8.370 nan 0.000 0.501 10 D N -0.221 120.187 120.400 0.013 0.000 2.423 10 D HA 0.177 4.776 4.640 -0.070 0.000 0.212 10 D C 0.445 176.776 176.300 0.052 0.000 1.060 10 D CA -0.138 53.889 54.000 0.045 0.000 0.872 10 D CB 0.711 41.531 40.800 0.035 0.000 1.012 10 D HN 0.251 nan 8.370 nan 0.000 0.503 11 L N 0.656 121.886 121.223 0.011 0.000 2.421 11 L HA 0.264 4.562 4.340 -0.070 0.000 0.263 11 L C 0.140 177.082 176.870 0.119 0.000 1.122 11 L CA -0.416 54.431 54.840 0.013 0.000 0.804 11 L CB 1.037 43.100 42.059 0.007 0.000 1.150 11 L HN 0.007 nan 8.230 nan 0.000 0.457 12 H N 1.959 121.136 119.070 0.178 0.000 2.511 12 H HA 0.312 4.820 4.556 -0.080 0.000 0.346 12 H C -0.784 174.636 175.328 0.153 0.000 1.128 12 H CA -0.821 55.324 56.048 0.161 0.000 1.342 12 H CB 0.966 30.832 29.762 0.173 0.000 1.470 12 H HN 0.313 nan 8.280 nan 0.000 0.546 13 K N 1.256 121.823 120.400 0.278 0.000 2.274 13 K HA 0.101 4.379 4.320 -0.070 0.000 0.262 13 K C 0.695 177.421 176.600 0.211 0.000 0.961 13 K CA -0.315 56.098 56.287 0.210 0.000 0.833 13 K CB 1.980 34.579 32.500 0.165 0.000 1.102 13 K HN 0.727 nan 8.250 nan 0.000 0.436 14 S N 0.533 116.360 115.700 0.212 0.000 2.399 14 S HA -0.163 4.265 4.470 -0.070 0.000 0.231 14 S C 1.681 176.429 174.600 0.246 0.000 1.022 14 S CA 1.494 59.835 58.200 0.234 0.000 0.983 14 S CB -0.260 63.076 63.200 0.226 0.000 0.803 14 S HN 0.618 nan 8.310 nan 0.000 0.480 15 S N 1.026 116.835 115.700 0.181 0.000 2.603 15 S HA 0.127 4.555 4.470 -0.070 0.000 0.229 15 S C 1.087 175.769 174.600 0.138 0.000 0.972 15 S CA 0.245 58.530 58.200 0.142 0.000 0.935 15 S CB -0.373 62.890 63.200 0.106 0.000 0.769 15 S HN 0.661 nan 8.310 nan 0.000 0.536 16 E N -0.024 120.281 120.200 0.175 0.000 2.501 16 E HA 0.245 4.553 4.350 -0.070 0.000 0.201 16 E C -0.914 175.817 176.600 0.217 0.000 1.016 16 E CA -0.283 56.211 56.400 0.157 0.000 0.920 16 E CB 0.388 30.172 29.700 0.140 0.000 1.023 16 E HN 0.592 nan 8.360 nan 0.000 0.474 17 F N 1.806 121.789 119.950 0.055 0.000 2.382 17 F HA 0.185 4.671 4.527 -0.067 0.000 0.361 17 F C 0.488 176.316 175.800 0.047 0.000 1.109 17 F CA -0.779 57.251 58.000 0.051 0.000 1.031 17 F CB 1.058 40.094 39.000 0.059 0.000 1.234 17 F HN -0.243 nan 8.300 nan 0.000 0.445 18 T N 2.068 116.453 114.554 -0.281 0.000 3.287 18 T HA 0.511 4.819 4.350 -0.070 0.000 0.253 18 T C 0.657 175.065 174.700 -0.488 0.000 0.975 18 T CA -0.073 61.849 62.100 -0.297 0.000 0.912 18 T CB -0.323 68.466 68.868 -0.131 0.000 1.071 18 T HN 0.636 nan 8.240 nan 0.000 0.578 19 G N 0.544 108.694 108.800 -1.084 0.000 2.938 19 G HA2 0.523 4.441 3.960 -0.070 0.000 0.258 19 G HA3 0.523 4.441 3.960 -0.070 0.000 0.258 19 G C -0.601 173.998 174.900 -0.503 0.000 1.356 19 G CA -0.823 43.792 45.100 -0.808 0.000 1.052 19 G HN 0.223 nan 8.290 nan 0.000 0.550 20 T N 1.729 116.176 114.554 -0.179 0.000 2.987 20 T HA 0.097 4.405 4.350 -0.070 0.000 0.288 20 T C 1.482 176.267 174.700 0.142 0.000 0.981 20 T CA -0.231 61.872 62.100 0.005 0.000 1.031 20 T CB 0.790 69.681 68.868 0.039 0.000 0.976 20 T HN 0.420 nan 8.240 nan 0.000 0.612 21 M N 3.319 123.054 119.600 0.225 0.000 2.260 21 M HA -0.009 4.429 4.480 -0.070 0.000 0.261 21 M C 2.164 178.457 176.300 -0.011 0.000 1.066 21 M CA 1.573 57.019 55.300 0.242 0.000 1.082 21 M CB -0.857 31.884 32.600 0.235 0.000 1.388 21 M HN 0.601 nan 8.290 nan 0.000 0.419 22 G N -0.036 108.794 108.800 0.050 0.000 2.615 22 G HA2 -0.214 3.704 3.960 -0.070 0.000 0.213 22 G HA3 -0.214 3.704 3.960 -0.070 0.000 0.213 22 G C 1.300 176.192 174.900 -0.014 0.000 1.135 22 G CA 0.859 45.967 45.100 0.014 0.000 0.772 22 G HN 0.593 nan 8.290 nan 0.000 0.542 23 N N -0.348 118.320 118.700 -0.055 0.000 2.415 23 N HA 0.002 4.700 4.740 -0.070 0.000 0.176 23 N C 1.948 177.314 175.510 -0.240 0.000 1.042 23 N CA 0.606 53.649 53.050 -0.012 0.000 0.902 23 N CB 0.105 38.680 38.487 0.147 0.000 0.986 23 N HN 0.340 nan 8.380 nan 0.000 0.447 24 M N 1.509 120.701 119.600 -0.679 0.000 2.248 24 M HA 0.041 4.479 4.480 -0.070 0.000 0.265 24 M C 1.900 177.871 176.300 -0.548 0.000 1.079 24 M CA 1.501 56.179 55.300 -1.037 0.000 1.150 24 M CB -0.231 31.531 32.600 -1.396 0.000 1.366 24 M HN -0.210 nan 8.290 nan 0.000 0.433 25 K N -1.184 119.005 120.400 -0.351 0.000 2.147 25 K HA -0.225 4.053 4.320 -0.070 0.000 0.205 25 K C 2.061 178.696 176.600 0.058 0.000 1.049 25 K CA 1.507 57.770 56.287 -0.040 0.000 0.936 25 K CB -0.501 31.983 32.500 -0.027 0.000 0.722 25 K HN 0.444 nan 8.250 nan 0.000 0.446 26 Y N 1.606 121.858 120.300 -0.080 0.000 2.193 26 Y HA -0.236 4.271 4.550 -0.072 0.000 0.285 26 Y C 1.506 177.445 175.900 0.065 0.000 1.166 26 Y CA 1.471 59.544 58.100 -0.044 0.000 1.181 26 Y CB -0.243 38.185 38.460 -0.054 0.000 0.976 26 Y HN 0.029 nan 8.280 nan 0.000 0.520 27 L N -1.643 119.524 121.223 -0.092 0.000 2.056 27 L HA -0.245 4.053 4.340 -0.070 0.000 0.207 27 L C 1.900 178.575 176.870 -0.325 0.000 1.078 27 L CA 1.564 56.267 54.840 -0.229 0.000 0.749 27 L CB -0.672 41.058 42.059 -0.548 0.000 0.901 27 L HN 0.215 nan 8.230 nan 0.000 0.433 28 Y N -1.186 119.224 120.300 0.184 0.000 2.396 28 Y HA 0.042 4.548 4.550 -0.074 0.000 0.292 28 Y C 1.078 177.103 175.900 0.208 0.000 1.128 28 Y CA -0.900 57.335 58.100 0.224 0.000 1.194 28 Y CB -0.394 38.246 38.460 0.300 0.000 1.124 28 Y HN 0.026 nan 8.280 nan 0.000 0.543 29 D N 1.727 122.304 120.400 0.295 0.000 2.451 29 D HA -0.083 4.515 4.640 -0.070 0.000 0.254 29 D C -0.165 176.250 176.300 0.190 0.000 1.204 29 D CA 0.452 54.573 54.000 0.202 0.000 0.896 29 D CB -0.085 40.788 40.800 0.121 0.000 1.136 29 D HN 0.208 nan 8.370 nan 0.000 0.499 30 D N 2.546 123.073 120.400 0.212 0.000 2.764 30 D HA -0.288 4.310 4.640 -0.070 0.000 0.223 30 D C -0.934 175.445 176.300 0.130 0.000 1.207 30 D CA 1.019 55.145 54.000 0.209 0.000 0.614 30 D CB -0.895 39.988 40.800 0.139 0.000 1.007 30 D HN 0.542 nan 8.370 nan 0.000 0.407 31 H N 0.513 119.604 119.070 0.035 0.000 2.823 31 H HA 0.465 4.978 4.556 -0.071 0.000 0.332 31 H C -0.839 174.454 175.328 -0.059 0.000 0.980 31 H CA -0.803 55.149 56.048 -0.160 0.000 1.286 31 H CB 0.620 30.195 29.762 -0.311 0.000 1.541 31 H HN 0.166 nan 8.280 nan 0.000 0.521 32 Y N 1.447 121.544 120.300 -0.338 0.000 2.818 32 Y HA 0.492 4.999 4.550 -0.071 0.000 0.341 32 Y C -2.264 173.427 175.900 -0.349 0.000 1.283 32 Y CA -1.113 56.675 58.100 -0.520 0.000 1.075 32 Y CB 0.480 38.553 38.460 -0.645 0.000 1.370 32 Y HN 0.162 nan 8.280 nan 0.000 0.448 33 V N 1.510 121.324 119.914 -0.167 0.000 2.555 33 V HA 0.721 4.800 4.120 -0.070 0.000 0.302 33 V C -0.718 175.349 176.094 -0.046 0.000 1.038 33 V CA -0.460 61.803 62.300 -0.063 0.000 0.887 33 V CB 1.561 33.297 31.823 -0.146 0.000 0.991 33 V HN 0.802 nan 8.190 nan 0.000 0.434 34 S N 2.908 118.671 115.700 0.106 0.000 2.557 34 S HA 0.904 5.332 4.470 -0.070 0.000 0.291 34 S C -0.661 174.001 174.600 0.102 0.000 1.116 34 S CA 0.054 58.347 58.200 0.156 0.000 0.992 34 S CB 1.482 64.881 63.200 0.330 0.000 1.028 34 S HN 1.249 nan 8.310 nan 0.000 0.484 35 A N 3.074 125.930 122.820 0.060 0.000 2.539 35 A HA 0.859 5.137 4.320 -0.070 0.000 0.296 35 A C -0.868 176.698 177.584 -0.030 0.000 1.073 35 A CA -0.660 51.376 52.037 -0.003 0.000 0.700 35 A CB 1.966 20.916 19.000 -0.083 0.000 1.296 35 A HN 0.644 nan 8.150 nan 0.000 0.405 36 T N 1.375 115.887 114.554 -0.071 0.000 2.991 36 T HA 0.507 4.815 4.350 -0.070 0.000 0.303 36 T C -0.454 174.105 174.700 -0.236 0.000 1.015 36 T CA -0.375 61.611 62.100 -0.190 0.000 1.007 36 T CB 1.080 69.879 68.868 -0.115 0.000 1.034 36 T HN 0.978 nan 8.240 nan 0.000 0.446 37 K N 2.201 122.373 120.400 -0.379 0.000 3.619 37 K HA -0.115 4.163 4.320 -0.070 0.000 0.275 37 K C -1.135 175.441 176.600 -0.040 0.000 0.993 37 K CA 0.063 56.246 56.287 -0.172 0.000 0.787 37 K CB -1.356 31.089 32.500 -0.091 0.000 1.431 37 K HN 0.423 nan 8.250 nan 0.000 0.451 38 V N 2.337 122.238 119.914 -0.021 0.000 2.604 38 V HA 0.467 4.545 4.120 -0.070 0.000 0.305 38 V C 0.141 176.330 176.094 0.158 0.000 1.043 38 V CA -0.884 61.449 62.300 0.055 0.000 0.888 38 V CB 1.848 33.680 31.823 0.016 0.000 0.995 38 V HN 0.165 nan 8.190 nan 0.000 0.429 39 K N 1.632 122.149 120.400 0.195 0.000 2.164 39 K HA 0.495 4.773 4.320 -0.070 0.000 0.258 39 K C 0.115 176.827 176.600 0.186 0.000 0.951 39 K CA -0.268 56.139 56.287 0.201 0.000 0.844 39 K CB 2.046 34.608 32.500 0.102 0.000 1.099 39 K HN 0.759 nan 8.250 nan 0.000 0.435 40 S N 0.875 116.601 115.700 0.043 0.000 2.563 40 S HA 0.034 4.462 4.470 -0.070 0.000 0.284 40 S C 0.994 175.460 174.600 -0.224 0.000 1.331 40 S CA -0.162 57.769 58.200 -0.448 0.000 1.047 40 S CB 0.270 63.223 63.200 -0.412 0.000 0.859 40 S HN 0.419 nan 8.310 nan 0.000 0.514 41 V N 0.303 120.059 119.914 -0.264 0.000 3.548 41 V HA 0.540 4.618 4.120 -0.070 0.000 0.279 41 V C 0.258 176.279 176.094 -0.122 0.000 1.446 41 V CA 0.151 62.375 62.300 -0.127 0.000 1.023 41 V CB 0.162 31.947 31.823 -0.063 0.000 0.820 41 V HN 0.725 nan 8.190 nan 0.000 0.438 42 D N -0.382 119.909 120.400 -0.181 0.000 2.779 42 D HA 0.484 5.083 4.640 -0.070 0.000 0.331 42 D C -1.713 174.485 176.300 -0.170 0.000 1.331 42 D CA -0.423 53.497 54.000 -0.135 0.000 0.866 42 D CB 2.467 43.206 40.800 -0.102 0.000 1.409 42 D HN 0.170 nan 8.370 nan 0.000 0.486 43 K N 0.821 121.156 120.400 -0.109 0.000 2.550 43 K HA 0.193 4.472 4.320 -0.070 0.000 0.252 43 K C -0.281 176.323 176.600 0.007 0.000 0.943 43 K CA -0.547 55.681 56.287 -0.097 0.000 0.806 43 K CB 2.080 34.530 32.500 -0.083 0.000 1.289 43 K HN 0.200 nan 8.250 nan 0.000 0.435 44 F N 3.618 123.457 119.950 -0.184 0.000 2.202 44 F HA 0.361 4.846 4.527 -0.070 0.000 0.279 44 F C -0.197 175.561 175.800 -0.071 0.000 1.077 44 F CA 0.623 58.552 58.000 -0.119 0.000 1.193 44 F CB 0.237 39.152 39.000 -0.142 0.000 1.090 44 F HN 0.300 nan 8.300 nan 0.000 0.516 45 L N 0.127 121.047 121.223 -0.506 0.000 2.346 45 L HA 0.469 4.767 4.340 -0.070 0.000 0.274 45 L C 1.374 178.101 176.870 -0.239 0.000 1.007 45 L CA -0.489 54.041 54.840 -0.517 0.000 0.818 45 L CB 1.671 43.322 42.059 -0.679 0.000 1.284 45 L HN 0.340 nan 8.230 nan 0.000 0.424 46 A N 2.453 125.216 122.820 -0.095 0.000 1.865 46 A HA -0.323 3.955 4.320 -0.070 0.000 0.244 46 A C 1.789 179.374 177.584 0.003 0.000 1.984 46 A CA 2.650 54.678 52.037 -0.015 0.000 0.785 46 A CB -1.373 17.646 19.000 0.032 0.000 0.849 46 A HN 0.997 nan 8.150 nan 0.000 0.501 47 H N 0.815 119.856 119.070 -0.049 0.000 2.567 47 H HA 0.203 4.722 4.556 -0.062 0.000 0.281 47 H C -0.695 174.634 175.328 0.001 0.000 1.055 47 H CA 0.990 57.032 56.048 -0.009 0.000 1.185 47 H CB -1.160 28.606 29.762 0.006 0.000 1.325 47 H HN 0.701 nan 8.280 nan 0.000 0.622 48 D N -0.158 120.037 120.400 -0.342 0.000 2.879 48 D HA 0.493 5.092 4.640 -0.070 0.000 0.236 48 D C -0.801 175.374 176.300 -0.208 0.000 1.171 48 D CA -0.813 53.008 54.000 -0.297 0.000 0.868 48 D CB 1.614 42.167 40.800 -0.412 0.000 1.598 48 D HN 0.100 nan 8.370 nan 0.000 0.497 49 L N 1.316 122.430 121.223 -0.182 0.000 2.331 49 L HA 0.610 4.908 4.340 -0.070 0.000 0.275 49 L C -0.306 176.337 176.870 -0.377 0.000 1.022 49 L CA -1.176 53.495 54.840 -0.281 0.000 0.812 49 L CB 1.625 43.512 42.059 -0.287 0.000 1.257 49 L HN 0.407 nan 8.230 nan 0.000 0.435 50 I N 1.425 121.699 120.570 -0.493 0.000 2.433 50 I HA 0.390 4.519 4.170 -0.070 0.000 0.292 50 I C -1.159 174.677 176.117 -0.468 0.000 1.001 50 I CA -0.508 60.542 61.300 -0.417 0.000 1.119 50 I CB 1.548 39.319 38.000 -0.382 0.000 1.289 50 I HN 0.380 nan 8.210 nan 0.000 0.438 51 Y N 3.513 123.749 120.300 -0.107 0.000 2.485 51 Y HA 0.370 4.877 4.550 -0.072 0.000 0.345 51 Y C 0.112 176.007 175.900 -0.009 0.000 0.998 51 Y CA -1.041 57.029 58.100 -0.050 0.000 1.059 51 Y CB 1.285 39.712 38.460 -0.055 0.000 1.234 51 Y HN 0.411 nan 8.280 nan 0.000 0.461 52 N N 3.612 122.415 118.700 0.171 0.000 2.482 52 N HA 0.350 5.048 4.740 -0.070 0.000 0.242 52 N C -1.278 174.320 175.510 0.146 0.000 1.100 52 N CA 0.164 53.294 53.050 0.133 0.000 0.946 52 N CB -0.094 38.450 38.487 0.095 0.000 1.227 52 N HN 0.501 nan 8.380 nan 0.000 0.508 53 I N 0.743 121.415 120.570 0.170 0.000 2.500 53 I HA 0.232 4.360 4.170 -0.070 0.000 0.286 53 I C -0.063 176.223 176.117 0.281 0.000 1.063 53 I CA -0.836 60.573 61.300 0.182 0.000 1.062 53 I CB 1.728 39.821 38.000 0.155 0.000 1.223 53 I HN 0.251 nan 8.210 nan 0.000 0.435 54 N N 3.802 122.603 118.700 0.167 0.000 2.483 54 N HA 0.060 4.758 4.740 -0.070 0.000 0.269 54 N C -0.622 174.813 175.510 -0.125 0.000 1.209 54 N CA -0.168 52.923 53.050 0.069 0.000 0.969 54 N CB 1.656 40.149 38.487 0.010 0.000 1.173 54 N HN 0.579 nan 8.380 nan 0.000 0.475 55 D N 2.177 122.248 120.400 -0.549 0.000 2.508 55 D HA 0.066 4.665 4.640 -0.070 0.000 0.224 55 D C 0.885 176.996 176.300 -0.314 0.000 1.171 55 D CA -0.165 53.362 54.000 -0.789 0.000 1.006 55 D CB 0.207 40.310 40.800 -1.161 0.000 1.073 55 D HN 0.326 nan 8.370 nan 0.000 0.513 56 K N 2.337 122.637 120.400 -0.167 0.000 2.113 56 K HA -0.195 4.083 4.320 -0.070 0.000 0.208 56 K C 1.518 178.067 176.600 -0.085 0.000 1.047 56 K CA 1.188 57.425 56.287 -0.084 0.000 0.928 56 K CB -0.050 32.435 32.500 -0.024 0.000 0.716 56 K HN 0.404 nan 8.250 nan 0.000 0.446 57 K N 0.197 120.531 120.400 -0.110 0.000 2.057 57 K HA -0.074 4.204 4.320 -0.070 0.000 0.206 57 K C 1.314 177.868 176.600 -0.077 0.000 1.050 57 K CA 0.894 57.128 56.287 -0.088 0.000 0.935 57 K CB 0.077 32.512 32.500 -0.108 0.000 0.715 57 K HN -0.004 nan 8.250 nan 0.000 0.439 58 L N 0.081 121.240 121.223 -0.108 0.000 3.263 58 L HA 0.246 4.544 4.340 -0.070 0.000 0.349 58 L C -0.980 175.822 176.870 -0.114 0.000 1.313 58 L CA -0.123 54.665 54.840 -0.085 0.000 0.830 58 L CB -0.287 41.740 42.059 -0.053 0.000 1.271 58 L HN 0.135 nan 8.230 nan 0.000 0.596 59 N N 0.669 119.282 118.700 -0.146 0.000 2.730 59 N HA -0.291 4.408 4.740 -0.070 0.000 0.266 59 N C 0.909 176.340 175.510 -0.132 0.000 0.949 59 N CA 1.009 53.971 53.050 -0.147 0.000 0.829 59 N CB -0.317 38.119 38.487 -0.085 0.000 0.916 59 N HN 0.565 nan 8.380 nan 0.000 0.558 60 N N -0.861 117.730 118.700 -0.182 0.000 2.402 60 N HA 0.038 4.737 4.740 -0.070 0.000 0.174 60 N C -0.307 175.242 175.510 0.066 0.000 1.027 60 N CA 1.059 54.080 53.050 -0.049 0.000 0.891 60 N CB 0.233 38.749 38.487 0.049 0.000 1.016 60 N HN 0.602 nan 8.380 nan 0.000 0.439 61 Y N -1.734 118.611 120.300 0.074 0.000 2.677 61 Y HA 0.475 4.985 4.550 -0.067 0.000 0.334 61 Y C -0.320 175.606 175.900 0.044 0.000 1.154 61 Y CA -1.221 56.916 58.100 0.061 0.000 1.070 61 Y CB 0.521 39.029 38.460 0.079 0.000 1.294 61 Y HN -0.152 nan 8.280 nan 0.000 0.475 62 D N -0.871 119.740 120.400 0.352 0.000 2.530 62 D HA 0.205 4.803 4.640 -0.070 0.000 0.253 62 D C -0.711 175.743 176.300 0.257 0.000 1.338 62 D CA -0.130 54.015 54.000 0.242 0.000 0.806 62 D CB 0.644 41.515 40.800 0.119 0.000 1.160 62 D HN 0.537 nan 8.370 nan 0.000 0.514 63 K N 0.401 120.976 120.400 0.291 0.000 2.502 63 K HA 0.592 4.870 4.320 -0.070 0.000 0.257 63 K C -1.739 174.915 176.600 0.090 0.000 0.938 63 K CA -0.763 55.650 56.287 0.209 0.000 0.819 63 K CB 3.338 36.005 32.500 0.279 0.000 1.333 63 K HN -0.156 nan 8.250 nan 0.000 0.434 64 V N 2.565 122.507 119.914 0.046 0.000 2.686 64 V HA 0.384 4.462 4.120 -0.070 0.000 0.306 64 V C -1.003 175.042 176.094 -0.082 0.000 1.065 64 V CA -0.892 61.347 62.300 -0.101 0.000 0.894 64 V CB 1.939 33.647 31.823 -0.192 0.000 1.004 64 V HN 0.633 nan 8.190 nan 0.000 0.424 65 K N 2.223 122.511 120.400 -0.187 0.000 2.425 65 K HA 0.567 4.845 4.320 -0.070 0.000 0.259 65 K C -0.672 175.772 176.600 -0.261 0.000 0.978 65 K CA -0.209 55.878 56.287 -0.334 0.000 0.883 65 K CB 1.556 33.643 32.500 -0.688 0.000 1.110 65 K HN 0.781 nan 8.250 nan 0.000 0.436 66 T N 3.089 117.556 114.554 -0.145 0.000 2.771 66 T HA 0.272 4.580 4.350 -0.070 0.000 0.281 66 T C -0.820 173.820 174.700 -0.099 0.000 0.982 66 T CA -0.548 61.477 62.100 -0.125 0.000 0.978 66 T CB 0.712 69.558 68.868 -0.036 0.000 0.930 66 T HN 0.573 nan 8.240 nan 0.000 0.447 67 E N 4.059 124.204 120.200 -0.092 0.000 2.191 67 E HA 0.515 4.823 4.350 -0.070 0.000 0.278 67 E C -0.677 176.074 176.600 0.252 0.000 0.972 67 E CA -0.717 55.709 56.400 0.043 0.000 0.804 67 E CB 1.937 31.712 29.700 0.125 0.000 1.110 67 E HN 0.542 nan 8.360 nan 0.000 0.394 68 L N 2.621 123.978 121.223 0.224 0.000 2.333 68 L HA 0.297 4.595 4.340 -0.070 0.000 0.269 68 L C 1.271 178.290 176.870 0.248 0.000 1.010 68 L CA -0.564 54.405 54.840 0.215 0.000 0.818 68 L CB 1.345 43.498 42.059 0.157 0.000 1.306 68 L HN 0.560 nan 8.230 nan 0.000 0.430 69 L N 1.636 122.948 121.223 0.148 0.000 2.197 69 L HA -0.193 4.106 4.340 -0.070 0.000 0.215 69 L C 0.123 177.017 176.870 0.041 0.000 1.095 69 L CA 1.548 56.430 54.840 0.070 0.000 0.764 69 L CB -0.164 41.911 42.059 0.028 0.000 0.897 69 L HN 0.985 nan 8.230 nan 0.000 0.436 70 N N -3.345 115.406 118.700 0.085 0.000 2.591 70 N HA 0.052 4.750 4.740 -0.070 0.000 0.263 70 N C 0.224 175.795 175.510 0.102 0.000 1.308 70 N CA -0.285 52.801 53.050 0.060 0.000 0.837 70 N CB 0.483 38.983 38.487 0.020 0.000 1.548 70 N HN -0.032 nan 8.380 nan 0.000 0.493 71 E N 0.128 120.378 120.200 0.083 0.000 2.209 71 E HA -0.234 4.074 4.350 -0.070 0.000 0.196 71 E C -0.108 176.524 176.600 0.054 0.000 0.993 71 E CA 1.316 57.760 56.400 0.074 0.000 0.819 71 E CB -0.377 29.350 29.700 0.045 0.000 0.745 71 E HN 0.663 nan 8.360 nan 0.000 0.477 72 D N 1.379 121.804 120.400 0.040 0.000 2.104 72 D HA -0.125 4.474 4.640 -0.070 0.000 0.194 72 D C 2.256 178.583 176.300 0.045 0.000 0.994 72 D CA 0.886 54.902 54.000 0.027 0.000 0.830 72 D CB -0.288 40.521 40.800 0.014 0.000 0.959 72 D HN 0.222 nan 8.370 nan 0.000 0.452 73 L N 0.473 121.745 121.223 0.081 0.000 2.141 73 L HA -0.113 4.185 4.340 -0.070 0.000 0.209 73 L C 2.425 179.420 176.870 0.208 0.000 1.094 73 L CA 0.849 55.776 54.840 0.146 0.000 0.763 73 L CB -0.143 42.014 42.059 0.163 0.000 0.908 73 L HN -0.042 nan 8.230 nan 0.000 0.437 74 A N 0.001 122.909 122.820 0.147 0.000 1.841 74 A HA -0.218 4.061 4.320 -0.070 0.000 0.214 74 A C 1.975 179.624 177.584 0.108 0.000 1.195 74 A CA 1.745 53.859 52.037 0.128 0.000 0.611 74 A CB -0.702 18.336 19.000 0.065 0.000 0.835 74 A HN 0.445 nan 8.150 nan 0.000 0.443 75 N N -0.092 118.643 118.700 0.058 0.000 2.258 75 N HA -0.203 4.495 4.740 -0.070 0.000 0.187 75 N C 1.698 177.215 175.510 0.012 0.000 1.012 75 N CA 1.608 54.673 53.050 0.025 0.000 0.870 75 N CB -0.270 38.222 38.487 0.009 0.000 0.977 75 N HN 0.679 nan 8.380 nan 0.000 0.434 76 K N 0.437 120.841 120.400 0.006 0.000 1.985 76 K HA -0.149 4.130 4.320 -0.070 0.000 0.210 76 K C 1.328 177.836 176.600 -0.153 0.000 1.047 76 K CA 1.374 57.592 56.287 -0.116 0.000 0.932 76 K CB -0.165 32.210 32.500 -0.208 0.000 0.716 76 K HN 0.148 nan 8.250 nan 0.000 0.439 77 Y N 1.081 121.404 120.300 0.037 0.000 2.546 77 Y HA 0.044 4.551 4.550 -0.071 0.000 0.287 77 Y C 2.033 177.963 175.900 0.050 0.000 1.158 77 Y CA 0.459 58.596 58.100 0.060 0.000 1.307 77 Y CB -0.006 38.516 38.460 0.105 0.000 1.036 77 Y HN 0.148 nan 8.280 nan 0.000 0.532 78 K N 0.703 121.185 120.400 0.137 0.000 2.071 78 K HA -0.260 4.019 4.320 -0.070 0.000 0.217 78 K C 0.295 176.920 176.600 0.042 0.000 1.054 78 K CA 2.328 58.645 56.287 0.050 0.000 0.937 78 K CB -0.182 32.325 32.500 0.011 0.000 0.719 78 K HN 0.266 nan 8.250 nan 0.000 0.454 79 D N 0.685 121.112 120.400 0.045 0.000 2.643 79 D HA 0.074 4.673 4.640 -0.070 0.000 0.244 79 D C -0.696 175.641 176.300 0.062 0.000 1.257 79 D CA 0.126 54.150 54.000 0.041 0.000 0.831 79 D CB 0.524 41.334 40.800 0.016 0.000 1.043 79 D HN 0.225 nan 8.370 nan 0.000 0.488 80 E N 1.036 121.303 120.200 0.112 0.000 2.133 80 E HA 0.219 4.528 4.350 -0.070 0.000 0.274 80 E C -0.062 176.643 176.600 0.175 0.000 0.930 80 E CA -0.717 55.759 56.400 0.127 0.000 0.770 80 E CB 3.159 32.937 29.700 0.130 0.000 1.104 80 E HN -0.127 nan 8.360 nan 0.000 0.403 81 V N 4.331 124.323 119.914 0.131 0.000 2.450 81 V HA 0.033 4.111 4.120 -0.070 0.000 0.281 81 V C 0.662 176.851 176.094 0.157 0.000 1.019 81 V CA 0.174 62.554 62.300 0.133 0.000 1.062 81 V CB 0.176 32.067 31.823 0.113 0.000 0.979 81 V HN 0.455 nan 8.190 nan 0.000 0.477 82 V N 2.457 122.444 119.914 0.121 0.000 3.105 82 V HA 0.772 4.850 4.120 -0.070 0.000 0.311 82 V C -0.910 175.151 176.094 -0.054 0.000 1.282 82 V CA -1.070 61.279 62.300 0.080 0.000 1.065 82 V CB 2.508 34.379 31.823 0.079 0.000 1.136 82 V HN 0.600 nan 8.190 nan 0.000 0.469 83 D N -0.067 120.296 120.400 -0.062 0.000 2.457 83 D HA 0.723 5.322 4.640 -0.070 0.000 0.240 83 D C -1.269 174.956 176.300 -0.126 0.000 1.041 83 D CA -0.153 53.796 54.000 -0.086 0.000 0.861 83 D CB 2.535 43.358 40.800 0.038 0.000 1.394 83 D HN 0.486 nan 8.370 nan 0.000 0.473 84 V N 2.128 121.972 119.914 -0.117 0.000 2.577 84 V HA 0.408 4.487 4.120 -0.070 0.000 0.303 84 V C -1.365 174.742 176.094 0.021 0.000 1.042 84 V CA -0.711 61.501 62.300 -0.147 0.000 0.872 84 V CB 1.750 33.392 31.823 -0.302 0.000 0.998 84 V HN 0.518 nan 8.190 nan 0.000 0.423 85 Y N 2.607 122.834 120.300 -0.121 0.000 2.442 85 Y HA 0.770 5.277 4.550 -0.071 0.000 0.330 85 Y C -0.028 175.819 175.900 -0.089 0.000 1.100 85 Y CA 0.192 58.242 58.100 -0.083 0.000 1.034 85 Y CB 2.251 40.653 38.460 -0.097 0.000 1.285 85 Y HN 0.935 nan 8.280 nan 0.000 0.440 86 G N 1.961 110.586 108.800 -0.293 0.000 2.358 86 G HA2 0.304 4.223 3.960 -0.070 0.000 0.301 86 G HA3 0.304 4.223 3.960 -0.070 0.000 0.301 86 G C -1.754 173.002 174.900 -0.240 0.000 1.539 86 G CA -0.829 44.181 45.100 -0.150 0.000 0.893 86 G HN 0.592 nan 8.290 nan 0.000 0.636 87 S N 0.411 116.018 115.700 -0.154 0.000 2.510 87 S HA 0.420 4.848 4.470 -0.070 0.000 0.279 87 S C 0.610 175.066 174.600 -0.239 0.000 1.284 87 S CA -0.479 57.524 58.200 -0.329 0.000 1.059 87 S CB -0.209 62.847 63.200 -0.240 0.000 0.901 87 S HN 0.888 nan 8.310 nan 0.000 0.491 88 N N 3.495 121.959 118.700 -0.394 0.000 2.472 88 N HA 0.431 5.129 4.740 -0.070 0.000 0.289 88 N C -0.758 174.710 175.510 -0.069 0.000 1.156 88 N CA -0.562 52.322 53.050 -0.276 0.000 0.940 88 N CB 0.652 38.899 38.487 -0.400 0.000 1.200 88 N HN 0.594 nan 8.380 nan 0.000 0.511 89 Y N -2.167 118.006 120.300 -0.211 0.000 2.693 89 Y HA 0.594 5.104 4.550 -0.066 0.000 0.331 89 Y C -0.432 175.215 175.900 -0.421 0.000 1.092 89 Y CA -1.053 56.984 58.100 -0.105 0.000 1.131 89 Y CB 0.776 39.263 38.460 0.045 0.000 1.318 89 Y HN 0.420 nan 8.280 nan 0.000 0.510 90 Y N -0.596 119.950 120.300 0.410 0.000 2.846 90 Y HA 0.310 4.819 4.550 -0.068 0.000 0.258 90 Y C 0.368 176.379 175.900 0.185 0.000 1.077 90 Y CA -0.142 58.069 58.100 0.183 0.000 1.270 90 Y CB 0.101 38.626 38.460 0.107 0.000 1.476 90 Y HN 0.309 nan 8.280 nan 0.000 0.460 91 V N 3.938 124.055 119.914 0.338 0.000 2.458 91 V HA -0.009 4.069 4.120 -0.070 0.000 0.287 91 V C -0.286 175.850 176.094 0.069 0.000 1.009 91 V CA 0.398 62.789 62.300 0.152 0.000 1.091 91 V CB -0.650 31.235 31.823 0.103 0.000 0.960 91 V HN 0.673 nan 8.190 nan 0.000 0.476 92 N N 1.876 120.532 118.700 -0.074 0.000 2.989 92 N HA -0.161 4.538 4.740 -0.070 0.000 0.247 92 N C -0.313 174.881 175.510 -0.527 0.000 1.119 92 N CA 0.833 53.655 53.050 -0.379 0.000 0.755 92 N CB -1.602 36.821 38.487 -0.107 0.000 1.100 92 N HN 0.777 nan 8.380 nan 0.000 0.550 93 c N 2.523 120.864 118.600 -0.432 0.000 2.125 93 c HA 0.483 5.011 4.570 -0.070 0.000 0.355 93 c C -0.355 173.511 174.090 -0.374 0.000 1.047 93 c CA -0.549 55.609 56.329 -0.284 0.000 1.501 93 c CB -1.868 40.495 42.510 -0.245 0.000 1.783 93 c HN 0.216 nan 8.230 nan 0.000 0.455 94 Y N 4.694 125.092 120.300 0.164 0.000 2.330 94 Y HA 0.535 5.040 4.550 -0.075 0.000 0.336 94 Y C 0.510 176.498 175.900 0.146 0.000 1.036 94 Y CA -1.136 57.009 58.100 0.075 0.000 1.125 94 Y CB 0.313 38.812 38.460 0.065 0.000 1.194 94 Y HN 0.491 nan 8.280 nan 0.000 0.469 95 F N -0.661 119.126 119.950 -0.272 0.000 2.602 95 F HA 0.217 4.701 4.527 -0.072 0.000 0.284 95 F C 0.699 175.859 175.800 -1.066 0.000 1.111 95 F CA -0.297 57.378 58.000 -0.542 0.000 1.405 95 F CB 0.005 38.849 39.000 -0.261 0.000 1.121 95 F HN 0.281 nan 8.300 nan 0.000 0.603 96 S N -0.346 115.074 115.700 -0.467 0.000 2.621 96 S HA 0.288 4.716 4.470 -0.070 0.000 0.302 96 S C 1.125 175.557 174.600 -0.280 0.000 1.093 96 S CA -0.061 57.894 58.200 -0.409 0.000 1.017 96 S CB 1.895 65.016 63.200 -0.132 0.000 1.077 96 S HN 0.168 nan 8.310 nan 0.000 0.517 97 S N 1.457 117.124 115.700 -0.056 0.000 2.370 97 S HA -0.190 4.239 4.470 -0.070 0.000 0.226 97 S C 0.867 175.464 174.600 -0.006 0.000 1.033 97 S CA 1.086 59.333 58.200 0.080 0.000 1.011 97 S CB -0.727 62.557 63.200 0.139 0.000 0.852 97 S HN 0.702 nan 8.310 nan 0.000 0.457 98 K N 2.245 122.632 120.400 -0.021 0.000 3.006 98 K HA 0.432 4.710 4.320 -0.070 0.000 0.265 98 K C -0.719 175.853 176.600 -0.047 0.000 1.279 98 K CA -0.071 56.198 56.287 -0.029 0.000 1.229 98 K CB -0.566 31.926 32.500 -0.014 0.000 1.555 98 K HN 0.127 nan 8.250 nan 0.000 0.300 99 D N 1.761 122.110 120.400 -0.085 0.000 2.575 99 D HA 0.062 4.660 4.640 -0.070 0.000 0.250 99 D C -0.822 175.338 176.300 -0.234 0.000 1.279 99 D CA -0.493 53.460 54.000 -0.078 0.000 0.925 99 D CB 0.882 41.698 40.800 0.026 0.000 1.261 99 D HN 0.487 nan 8.370 nan 0.000 0.567 100 N N 1.475 120.097 118.700 -0.129 0.000 2.347 100 N HA 0.058 4.757 4.740 -0.070 0.000 0.253 100 N C 0.246 175.687 175.510 -0.115 0.000 1.274 100 N CA -0.543 52.417 53.050 -0.149 0.000 0.941 100 N CB 1.008 39.466 38.487 -0.048 0.000 1.200 100 N HN 0.144 nan 8.380 nan 0.000 0.514 101 V N -0.070 119.809 119.914 -0.057 0.000 2.584 101 V HA 0.279 4.357 4.120 -0.070 0.000 0.303 101 V C 0.731 176.970 176.094 0.242 0.000 1.035 101 V CA 1.458 63.848 62.300 0.150 0.000 1.172 101 V CB -1.196 30.688 31.823 0.102 0.000 0.896 101 V HN 1.139 nan 8.190 nan 0.000 0.486 102 G N 5.708 114.740 108.800 0.387 0.000 3.269 102 G HA2 -0.162 3.756 3.960 -0.070 0.000 0.668 102 G HA3 -0.162 3.756 3.960 -0.070 0.000 0.668 102 G C -0.242 174.803 174.900 0.242 0.000 1.100 102 G CA -0.017 45.217 45.100 0.223 0.000 0.940 102 G HN 1.154 nan 8.290 nan 0.000 0.438 103 K N 2.398 122.889 120.400 0.151 0.000 2.258 103 K HA 0.083 4.361 4.320 -0.070 0.000 0.266 103 K C 1.930 178.571 176.600 0.069 0.000 1.204 103 K CA 0.755 57.093 56.287 0.086 0.000 1.206 103 K CB 0.103 32.583 32.500 -0.034 0.000 0.854 103 K HN 1.214 nan 8.250 nan 0.000 0.453 104 V N 1.616 121.578 119.914 0.080 0.000 2.667 104 V HA -0.065 4.013 4.120 -0.070 0.000 0.252 104 V C 1.492 177.586 176.094 -0.000 0.000 1.065 104 V CA 1.227 63.548 62.300 0.035 0.000 1.083 104 V CB -0.525 31.318 31.823 0.034 0.000 0.692 104 V HN 0.664 nan 8.190 nan 0.000 0.468 105 T N 0.203 114.743 114.554 -0.023 0.000 2.732 105 T HA 0.467 4.776 4.350 -0.070 0.000 0.287 105 T C 0.165 174.832 174.700 -0.055 0.000 0.993 105 T CA 0.430 62.496 62.100 -0.057 0.000 0.966 105 T CB 0.920 69.722 68.868 -0.110 0.000 1.047 105 T HN 0.675 nan 8.240 nan 0.000 0.527 106 S N -1.256 114.411 115.700 -0.055 0.000 2.579 106 S HA 0.654 5.082 4.470 -0.070 0.000 0.272 106 S C 0.496 175.086 174.600 -0.016 0.000 1.141 106 S CA -0.089 58.097 58.200 -0.023 0.000 0.843 106 S CB 1.562 64.751 63.200 -0.019 0.000 1.122 106 S HN 1.470 nan 8.310 nan 0.000 0.468 107 G N 1.233 110.061 108.800 0.046 0.000 2.157 107 G HA2 -0.188 3.730 3.960 -0.070 0.000 0.239 107 G HA3 -0.188 3.730 3.960 -0.070 0.000 0.239 107 G C -0.320 174.643 174.900 0.106 0.000 0.982 107 G CA 0.479 45.627 45.100 0.079 0.000 0.650 107 G HN 0.838 nan 8.290 nan 0.000 0.527 108 K N -1.026 119.390 120.400 0.025 0.000 2.532 108 K HA 0.802 5.080 4.320 -0.070 0.000 0.265 108 K C -0.968 175.522 176.600 -0.183 0.000 0.948 108 K CA -0.382 55.835 56.287 -0.116 0.000 0.842 108 K CB 2.191 34.334 32.500 -0.593 0.000 1.392 108 K HN 0.310 nan 8.250 nan 0.000 0.436 109 T N -0.274 114.111 114.554 -0.282 0.000 2.742 109 T HA 0.654 4.963 4.350 -0.070 0.000 0.282 109 T C -1.189 173.266 174.700 -0.408 0.000 1.025 109 T CA -0.422 61.363 62.100 -0.524 0.000 1.020 109 T CB 1.372 69.714 68.868 -0.878 0.000 1.317 109 T HN 0.763 nan 8.240 nan 0.000 0.538 110 c N 1.595 119.756 118.600 -0.732 0.000 3.154 110 c HA 0.981 5.509 4.570 -0.070 0.000 0.312 110 c C -0.571 173.032 174.090 -0.813 0.000 1.349 110 c CA -0.688 55.169 56.329 -0.787 0.000 1.518 110 c CB 1.289 43.053 42.510 -1.243 0.000 1.934 110 c HN 1.120 nan 8.230 nan 0.000 0.462 111 M N 0.212 119.427 119.600 -0.642 0.000 3.231 111 M HA 0.543 4.981 4.480 -0.070 0.000 0.282 111 M C -2.470 173.553 176.300 -0.463 0.000 1.126 111 M CA -0.667 54.394 55.300 -0.397 0.000 0.820 111 M CB 1.372 33.827 32.600 -0.242 0.000 1.624 111 M HN 0.587 nan 8.290 nan 0.000 0.535 112 Y N 0.070 120.421 120.300 0.084 0.000 2.477 112 Y HA 0.697 5.225 4.550 -0.036 0.000 0.347 112 Y C 0.880 176.831 175.900 0.086 0.000 0.981 112 Y CA 0.562 58.722 58.100 0.100 0.000 1.033 112 Y CB 1.976 40.522 38.460 0.143 0.000 1.245 112 Y HN 1.193 nan 8.280 nan 0.000 0.455 113 G N 1.598 110.519 108.800 0.202 0.000 2.611 113 G HA2 -0.022 3.896 3.960 -0.070 0.000 0.301 113 G HA3 -0.022 3.896 3.960 -0.070 0.000 0.301 113 G C 1.123 176.018 174.900 -0.007 0.000 1.233 113 G CA 0.726 45.880 45.100 0.091 0.000 0.993 113 G HN 2.047 nan 8.290 nan 0.000 0.553 114 G N -1.296 107.494 108.800 -0.017 0.000 2.175 114 G HA2 -0.193 3.725 3.960 -0.070 0.000 0.265 114 G HA3 -0.193 3.725 3.960 -0.070 0.000 0.265 114 G C 0.439 175.273 174.900 -0.110 0.000 0.979 114 G CA 1.145 46.218 45.100 -0.045 0.000 0.663 114 G HN 1.502 nan 8.290 nan 0.000 0.533 115 I N 1.258 121.704 120.570 -0.207 0.000 2.428 115 I HA 0.631 4.759 4.170 -0.070 0.000 0.296 115 I C 0.618 176.588 176.117 -0.246 0.000 0.985 115 I CA 0.045 61.135 61.300 -0.349 0.000 1.260 115 I CB 1.921 39.467 38.000 -0.757 0.000 1.389 115 I HN 0.281 nan 8.210 nan 0.000 0.484 116 T N 1.942 116.435 114.554 -0.103 0.000 2.956 116 T HA 0.365 4.674 4.350 -0.070 0.000 0.312 116 T C -0.620 174.181 174.700 0.168 0.000 1.151 116 T CA -1.180 60.967 62.100 0.079 0.000 1.024 116 T CB 1.702 70.612 68.868 0.070 0.000 1.140 116 T HN 0.392 nan 8.240 nan 0.000 0.473 117 K N 1.121 121.673 120.400 0.254 0.000 2.469 117 K HA 0.038 4.316 4.320 -0.070 0.000 0.274 117 K C 0.688 177.392 176.600 0.172 0.000 0.983 117 K CA -0.140 56.274 56.287 0.212 0.000 0.974 117 K CB 0.373 32.955 32.500 0.137 0.000 0.913 117 K HN 0.773 nan 8.250 nan 0.000 0.493 118 H N 1.331 120.407 119.070 0.010 0.000 2.465 118 H HA -0.009 4.505 4.556 -0.070 0.000 0.289 118 H C -0.217 175.039 175.328 -0.120 0.000 1.022 118 H CA 0.559 56.548 56.048 -0.098 0.000 1.340 118 H CB 0.109 29.792 29.762 -0.132 0.000 1.437 118 H HN 0.555 nan 8.280 nan 0.000 0.539 119 E N 0.471 120.593 120.200 -0.130 0.000 2.614 119 E HA 0.116 4.425 4.350 -0.070 0.000 0.245 119 E C 1.245 177.752 176.600 -0.155 0.000 1.039 119 E CA 0.905 57.197 56.400 -0.181 0.000 0.948 119 E CB -0.724 28.927 29.700 -0.081 0.000 0.937 119 E HN 0.611 nan 8.360 nan 0.000 0.498 120 G N 4.635 113.316 108.800 -0.200 0.000 2.200 120 G HA2 -0.440 3.479 3.960 -0.070 0.000 0.268 120 G HA3 -0.440 3.479 3.960 -0.070 0.000 0.268 120 G C 1.142 175.982 174.900 -0.100 0.000 0.986 120 G CA 0.813 45.835 45.100 -0.129 0.000 0.677 120 G HN 0.633 nan 8.290 nan 0.000 0.532 121 N N 0.174 118.835 118.700 -0.065 0.000 2.457 121 N HA 0.002 4.700 4.740 -0.070 0.000 0.180 121 N C 0.508 176.071 175.510 0.089 0.000 1.050 121 N CA 0.536 53.597 53.050 0.019 0.000 0.906 121 N CB -0.057 38.503 38.487 0.123 0.000 0.968 121 N HN 0.559 nan 8.380 nan 0.000 0.445 122 H N -0.647 118.339 119.070 -0.141 0.000 2.467 122 H HA 0.256 4.770 4.556 -0.070 0.000 0.331 122 H C -0.355 174.894 175.328 -0.131 0.000 1.120 122 H CA -1.038 54.956 56.048 -0.089 0.000 1.270 122 H CB 0.095 29.895 29.762 0.063 0.000 1.466 122 H HN -0.084 nan 8.280 nan 0.000 0.504 123 F N 1.925 121.923 119.950 0.081 0.000 2.623 123 F HA -0.149 4.336 4.527 -0.070 0.000 0.386 123 F C 1.627 177.453 175.800 0.044 0.000 1.068 123 F CA 0.477 58.501 58.000 0.040 0.000 1.265 123 F CB 0.228 39.232 39.000 0.007 0.000 1.026 123 F HN 0.682 nan 8.300 nan 0.000 0.568 124 D N 0.671 121.189 120.400 0.196 0.000 2.170 124 D HA -0.294 4.305 4.640 -0.070 0.000 0.193 124 D C 0.719 177.086 176.300 0.112 0.000 1.004 124 D CA 1.954 56.025 54.000 0.118 0.000 0.860 124 D CB -0.245 40.614 40.800 0.098 0.000 0.931 124 D HN 0.454 nan 8.370 nan 0.000 0.448 125 N N -0.473 118.306 118.700 0.132 0.000 2.282 125 N HA 0.222 4.920 4.740 -0.070 0.000 0.240 125 N C 0.598 176.161 175.510 0.087 0.000 1.182 125 N CA 0.531 53.633 53.050 0.086 0.000 0.874 125 N CB 1.294 39.815 38.487 0.056 0.000 1.126 125 N HN 0.401 nan 8.380 nan 0.000 0.516 126 G N 1.529 110.410 108.800 0.135 0.000 2.272 126 G HA2 -0.278 3.641 3.960 -0.070 0.000 0.280 126 G HA3 -0.278 3.641 3.960 -0.070 0.000 0.280 126 G C -0.290 174.651 174.900 0.069 0.000 1.067 126 G CA 0.014 45.188 45.100 0.124 0.000 0.902 126 G HN 0.376 nan 8.290 nan 0.000 0.500 127 N N -0.899 117.826 118.700 0.041 0.000 2.478 127 N HA 0.787 5.485 4.740 -0.070 0.000 0.275 127 N C 0.079 175.442 175.510 -0.246 0.000 1.221 127 N CA -0.630 52.326 53.050 -0.157 0.000 0.979 127 N CB 0.991 39.283 38.487 -0.325 0.000 1.202 127 N HN 0.172 nan 8.380 nan 0.000 0.564 128 L N 1.292 122.322 121.223 -0.322 0.000 2.342 128 L HA 0.351 4.649 4.340 -0.070 0.000 0.276 128 L C -0.395 176.245 176.870 -0.383 0.000 0.997 128 L CA -0.889 53.796 54.840 -0.257 0.000 0.838 128 L CB 1.575 43.562 42.059 -0.120 0.000 1.224 128 L HN 0.479 nan 8.230 nan 0.000 0.416 129 Q N 3.689 123.241 119.800 -0.414 0.000 2.274 129 Q HA 0.104 4.403 4.340 -0.070 0.000 0.280 129 Q C -0.521 175.408 176.000 -0.118 0.000 1.047 129 Q CA 0.755 56.395 55.803 -0.271 0.000 0.907 129 Q CB 0.433 29.251 28.738 0.132 0.000 1.171 129 Q HN 0.470 nan 8.270 nan 0.000 0.381 130 N N 2.588 121.215 118.700 -0.122 0.000 2.479 130 N HA 0.346 5.045 4.740 -0.070 0.000 0.285 130 N C -1.339 174.122 175.510 -0.080 0.000 1.075 130 N CA -0.462 52.533 53.050 -0.090 0.000 0.967 130 N CB 1.278 39.711 38.487 -0.090 0.000 1.137 130 N HN 0.313 nan 8.380 nan 0.000 0.472 131 V N 3.378 123.234 119.914 -0.096 0.000 2.444 131 V HA 0.265 4.343 4.120 -0.070 0.000 0.294 131 V C 0.116 176.083 176.094 -0.211 0.000 1.022 131 V CA -0.783 61.444 62.300 -0.122 0.000 0.850 131 V CB 1.598 33.361 31.823 -0.100 0.000 0.992 131 V HN 0.524 nan 8.190 nan 0.000 0.426 132 L N 6.226 127.320 121.223 -0.215 0.000 2.397 132 L HA 0.473 4.771 4.340 -0.070 0.000 0.271 132 L C -0.511 176.101 176.870 -0.431 0.000 1.148 132 L CA 0.388 55.051 54.840 -0.296 0.000 0.825 132 L CB 0.448 42.381 42.059 -0.210 0.000 1.117 132 L HN 0.470 nan 8.230 nan 0.000 0.456 133 I N 5.297 125.462 120.570 -0.675 0.000 2.468 133 I HA 0.384 4.513 4.170 -0.070 0.000 0.284 133 I C -0.518 175.188 176.117 -0.685 0.000 1.038 133 I CA -0.519 60.276 61.300 -0.842 0.000 1.083 133 I CB 1.318 38.367 38.000 -1.586 0.000 1.223 133 I HN 0.637 nan 8.210 nan 0.000 0.443 134 R N 4.543 124.784 120.500 -0.433 0.000 2.312 134 R HA 0.666 4.964 4.340 -0.070 0.000 0.311 134 R C -0.718 175.380 176.300 -0.336 0.000 1.004 134 R CA -0.787 55.107 56.100 -0.343 0.000 0.902 134 R CB 2.497 32.654 30.300 -0.238 0.000 1.073 134 R HN 0.313 nan 8.270 nan 0.000 0.457 135 V N 4.246 123.952 119.914 -0.346 0.000 2.435 135 V HA 0.282 4.361 4.120 -0.070 0.000 0.290 135 V C -0.945 174.880 176.094 -0.448 0.000 1.030 135 V CA -0.636 61.490 62.300 -0.291 0.000 0.881 135 V CB 1.030 32.778 31.823 -0.126 0.000 0.983 135 V HN 0.592 nan 8.190 nan 0.000 0.445 136 Y N 2.546 122.647 120.300 -0.331 0.000 2.376 136 Y HA 0.435 4.944 4.550 -0.069 0.000 0.326 136 Y C 0.454 176.246 175.900 -0.180 0.000 0.970 136 Y CA -0.683 57.275 58.100 -0.237 0.000 1.248 136 Y CB 1.419 39.720 38.460 -0.265 0.000 1.117 136 Y HN 0.611 nan 8.280 nan 0.000 0.476 137 E N 4.155 124.346 120.200 -0.014 0.000 2.035 137 E HA 0.236 4.545 4.350 -0.070 0.000 0.271 137 E C -0.657 175.984 176.600 0.067 0.000 0.953 137 E CA -0.552 55.844 56.400 -0.005 0.000 0.777 137 E CB 0.414 30.130 29.700 0.027 0.000 1.104 137 E HN 0.563 nan 8.360 nan 0.000 0.408 138 N N 3.605 122.353 118.700 0.080 0.000 2.771 138 N HA -0.191 4.508 4.740 -0.070 0.000 0.249 138 N C -0.867 174.699 175.510 0.095 0.000 1.069 138 N CA 0.742 53.845 53.050 0.088 0.000 0.688 138 N CB -1.124 37.414 38.487 0.086 0.000 0.928 138 N HN 0.737 nan 8.380 nan 0.000 0.551 139 K N -1.659 118.817 120.400 0.126 0.000 3.071 139 K HA -0.267 4.012 4.320 -0.070 0.000 0.265 139 K C -0.458 176.251 176.600 0.182 0.000 1.060 139 K CA 1.073 57.446 56.287 0.144 0.000 0.767 139 K CB -0.725 31.819 32.500 0.074 0.000 1.241 139 K HN 0.510 nan 8.250 nan 0.000 0.486 140 R N 0.514 121.135 120.500 0.201 0.000 2.510 140 R HA 0.147 4.445 4.340 -0.070 0.000 0.287 140 R C -0.889 175.391 176.300 -0.034 0.000 1.084 140 R CA -0.882 55.283 56.100 0.107 0.000 0.934 140 R CB 1.271 31.598 30.300 0.045 0.000 1.201 140 R HN 0.136 nan 8.270 nan 0.000 0.431 141 N N 1.135 119.695 118.700 -0.232 0.000 2.427 141 N HA -0.046 4.652 4.740 -0.070 0.000 0.269 141 N C 1.026 176.353 175.510 -0.304 0.000 1.235 141 N CA 0.324 52.992 53.050 -0.636 0.000 0.934 141 N CB 0.873 38.941 38.487 -0.698 0.000 1.121 141 N HN 0.620 nan 8.380 nan 0.000 0.480 142 T N 1.493 115.894 114.554 -0.254 0.000 3.004 142 T HA 0.270 4.578 4.350 -0.070 0.000 0.243 142 T C 0.738 175.375 174.700 -0.105 0.000 1.020 142 T CA 0.340 62.364 62.100 -0.127 0.000 1.145 142 T CB 0.148 68.976 68.868 -0.066 0.000 0.876 142 T HN 0.321 nan 8.240 nan 0.000 0.449 143 I N 0.261 120.760 120.570 -0.119 0.000 3.095 143 I HA 0.561 4.689 4.170 -0.070 0.000 0.310 143 I C -1.199 174.872 176.117 -0.076 0.000 1.196 143 I CA -1.106 60.165 61.300 -0.048 0.000 0.985 143 I CB 2.663 40.690 38.000 0.046 0.000 1.250 143 I HN 0.117 nan 8.210 nan 0.000 0.446 144 S N 2.276 117.962 115.700 -0.023 0.000 2.588 144 S HA 0.878 5.306 4.470 -0.070 0.000 0.275 144 S C -1.241 173.374 174.600 0.024 0.000 1.130 144 S CA -0.594 57.549 58.200 -0.096 0.000 0.855 144 S CB 2.571 65.673 63.200 -0.163 0.000 1.116 144 S HN 0.546 nan 8.310 nan 0.000 0.472 145 F N -0.994 118.773 119.950 -0.306 0.000 2.773 145 F HA 0.738 5.223 4.527 -0.071 0.000 0.314 145 F C -1.304 174.294 175.800 -0.337 0.000 1.160 145 F CA -1.027 56.748 58.000 -0.374 0.000 0.920 145 F CB 0.744 39.266 39.000 -0.798 0.000 1.323 145 F HN 0.480 nan 8.300 nan 0.000 0.457 146 E N 0.828 120.945 120.200 -0.138 0.000 2.235 146 E HA 0.674 4.982 4.350 -0.070 0.000 0.265 146 E C -1.436 175.135 176.600 -0.048 0.000 0.940 146 E CA -1.512 54.784 56.400 -0.174 0.000 0.819 146 E CB 3.037 32.682 29.700 -0.091 0.000 1.206 146 E HN 0.744 nan 8.360 nan 0.000 0.409 147 V N -0.622 119.243 119.914 -0.082 0.000 2.482 147 V HA 0.345 4.423 4.120 -0.070 0.000 0.295 147 V C -0.464 175.611 176.094 -0.032 0.000 1.026 147 V CA -0.863 61.438 62.300 0.001 0.000 0.856 147 V CB 1.383 33.214 31.823 0.014 0.000 1.001 147 V HN 0.609 nan 8.190 nan 0.000 0.424 148 Q N 2.316 122.107 119.800 -0.015 0.000 2.535 148 Q HA 0.590 4.888 4.340 -0.070 0.000 0.228 148 Q C 0.036 175.999 176.000 -0.062 0.000 1.062 148 Q CA 0.271 56.049 55.803 -0.042 0.000 0.967 148 Q CB 1.310 30.030 28.738 -0.031 0.000 1.273 148 Q HN 1.005 nan 8.270 nan 0.000 0.554 149 T N -0.174 114.343 114.554 -0.062 0.000 3.559 149 T HA 0.014 4.322 4.350 -0.070 0.000 0.391 149 T C -1.133 173.567 174.700 -0.000 0.000 1.522 149 T CA -0.745 61.313 62.100 -0.071 0.000 1.159 149 T CB 0.592 69.408 68.868 -0.087 0.000 1.384 149 T HN 0.712 nan 8.240 nan 0.000 0.475 150 D N 3.145 123.511 120.400 -0.056 0.000 2.344 150 D HA 0.169 4.768 4.640 -0.070 0.000 0.242 150 D C 0.211 176.413 176.300 -0.163 0.000 1.159 150 D CA -0.005 53.972 54.000 -0.039 0.000 0.859 150 D CB 0.130 40.838 40.800 -0.153 0.000 0.925 150 D HN 0.420 nan 8.370 nan 0.000 0.510 151 K N -0.235 120.135 120.400 -0.049 0.000 2.375 151 K HA 0.336 4.614 4.320 -0.070 0.000 0.249 151 K C 0.741 177.229 176.600 -0.186 0.000 0.942 151 K CA -0.782 55.397 56.287 -0.181 0.000 0.806 151 K CB 2.529 34.951 32.500 -0.131 0.000 1.227 151 K HN -0.303 nan 8.250 nan 0.000 0.430 152 K N 0.009 120.155 120.400 -0.423 0.000 2.098 152 K HA 0.037 4.315 4.320 -0.070 0.000 0.203 152 K C 0.498 177.030 176.600 -0.113 0.000 1.051 152 K CA 0.661 56.715 56.287 -0.389 0.000 0.957 152 K CB 0.296 32.538 32.500 -0.430 0.000 0.738 152 K HN 0.239 nan 8.250 nan 0.000 0.447 153 S N 1.552 117.205 115.700 -0.078 0.000 2.520 153 S HA 0.296 4.725 4.470 -0.070 0.000 0.324 153 S C -0.311 174.288 174.600 -0.002 0.000 1.069 153 S CA -0.885 57.305 58.200 -0.017 0.000 1.121 153 S CB 0.393 63.592 63.200 -0.002 0.000 0.971 153 S HN 0.123 nan 8.310 nan 0.000 0.463 154 V N 2.778 122.694 119.914 0.002 0.000 3.369 154 V HA 0.842 4.920 4.120 -0.070 0.000 0.301 154 V C 0.188 176.283 176.094 0.002 0.000 1.184 154 V CA -0.836 61.457 62.300 -0.012 0.000 1.013 154 V CB 1.008 32.817 31.823 -0.023 0.000 1.230 154 V HN 0.729 nan 8.190 nan 0.000 0.464 155 T N -2.215 112.332 114.554 -0.012 0.000 2.888 155 T HA 0.727 5.035 4.350 -0.070 0.000 0.284 155 T C 0.913 175.607 174.700 -0.010 0.000 1.017 155 T CA -0.038 62.057 62.100 -0.009 0.000 1.022 155 T CB 1.567 70.424 68.868 -0.019 0.000 1.013 155 T HN 1.283 nan 8.240 nan 0.000 0.465 156 A N 1.046 123.827 122.820 -0.065 0.000 1.940 156 A HA -0.145 4.133 4.320 -0.070 0.000 0.219 156 A C 2.320 179.934 177.584 0.050 0.000 1.176 156 A CA 1.928 53.792 52.037 -0.288 0.000 0.631 156 A CB -0.997 17.488 19.000 -0.858 0.000 0.814 156 A HN 1.003 nan 8.150 nan 0.000 0.446 157 Q N -0.053 119.718 119.800 -0.049 0.000 1.985 157 Q HA -0.320 3.978 4.340 -0.070 0.000 0.207 157 Q C 2.070 178.037 176.000 -0.055 0.000 0.996 157 Q CA 2.460 58.056 55.803 -0.345 0.000 0.851 157 Q CB -0.389 27.970 28.738 -0.633 0.000 0.921 157 Q HN 0.758 nan 8.270 nan 0.000 0.418 158 E N -0.098 120.103 120.200 0.003 0.000 2.108 158 E HA -0.251 4.058 4.350 -0.070 0.000 0.203 158 E C 2.112 178.724 176.600 0.020 0.000 1.022 158 E CA 1.899 58.301 56.400 0.003 0.000 0.823 158 E CB -0.289 29.275 29.700 -0.227 0.000 0.744 158 E HN 0.540 nan 8.360 nan 0.000 0.456 159 L N 0.314 121.593 121.223 0.094 0.000 2.056 159 L HA -0.154 4.144 4.340 -0.070 0.000 0.207 159 L C 2.478 179.468 176.870 0.200 0.000 1.078 159 L CA 1.385 56.312 54.840 0.146 0.000 0.749 159 L CB -0.496 41.714 42.059 0.252 0.000 0.901 159 L HN 0.239 nan 8.230 nan 0.000 0.433 160 D N 0.571 121.175 120.400 0.340 0.000 2.117 160 D HA -0.169 4.430 4.640 -0.070 0.000 0.197 160 D C 2.178 178.617 176.300 0.231 0.000 0.987 160 D CA 1.255 55.453 54.000 0.331 0.000 0.829 160 D CB 0.059 41.184 40.800 0.541 0.000 0.961 160 D HN 0.213 nan 8.370 nan 0.000 0.460 161 I N 0.246 121.001 120.570 0.309 0.000 2.099 161 I HA -0.265 3.864 4.170 -0.070 0.000 0.239 161 I C 2.461 178.777 176.117 0.332 0.000 1.066 161 I CA 1.174 62.742 61.300 0.447 0.000 1.324 161 I CB -0.293 37.991 38.000 0.473 0.000 1.037 161 I HN -0.013 nan 8.210 nan 0.000 0.401 162 K N 0.776 121.330 120.400 0.256 0.000 2.152 162 K HA -0.193 4.086 4.320 -0.070 0.000 0.206 162 K C 2.209 178.960 176.600 0.251 0.000 1.048 162 K CA 1.507 57.921 56.287 0.212 0.000 0.933 162 K CB -0.254 32.303 32.500 0.095 0.000 0.721 162 K HN 0.370 nan 8.250 nan 0.000 0.447 163 A N 1.640 124.588 122.820 0.213 0.000 1.855 163 A HA -0.170 4.108 4.320 -0.070 0.000 0.215 163 A C 2.086 179.831 177.584 0.268 0.000 1.191 163 A CA 1.298 53.487 52.037 0.253 0.000 0.613 163 A CB -0.382 18.665 19.000 0.079 0.000 0.829 163 A HN 0.206 nan 8.150 nan 0.000 0.442 164 R N -0.649 119.934 120.500 0.138 0.000 2.075 164 R HA -0.143 4.155 4.340 -0.070 0.000 0.232 164 R C 2.268 178.662 176.300 0.155 0.000 1.126 164 R CA 1.471 57.607 56.100 0.060 0.000 0.963 164 R CB -0.591 29.590 30.300 -0.197 0.000 0.858 164 R HN 0.783 nan 8.270 nan 0.000 0.435 165 N N 0.302 119.148 118.700 0.244 0.000 2.021 165 N HA -0.262 4.436 4.740 -0.070 0.000 0.198 165 N C 1.718 177.317 175.510 0.148 0.000 1.041 165 N CA 1.541 54.737 53.050 0.243 0.000 0.862 165 N CB -0.194 38.462 38.487 0.280 0.000 1.048 165 N HN 0.095 nan 8.380 nan 0.000 0.427 166 F N 1.293 121.223 119.950 -0.033 0.000 2.087 166 F HA -0.204 4.281 4.527 -0.070 0.000 0.299 166 F C 1.897 177.542 175.800 -0.258 0.000 1.100 166 F CA 1.503 59.366 58.000 -0.229 0.000 1.226 166 F CB -0.367 38.313 39.000 -0.534 0.000 0.983 166 F HN 0.102 nan 8.300 nan 0.000 0.479 167 L N -0.350 120.930 121.223 0.096 0.000 2.141 167 L HA -0.216 4.082 4.340 -0.070 0.000 0.209 167 L C 2.446 179.287 176.870 -0.049 0.000 1.094 167 L CA 0.955 55.805 54.840 0.017 0.000 0.763 167 L CB -0.599 41.473 42.059 0.022 0.000 0.908 167 L HN 0.213 nan 8.230 nan 0.000 0.437 168 I N 0.179 120.732 120.570 -0.029 0.000 2.208 168 I HA -0.326 3.802 4.170 -0.070 0.000 0.245 168 I C 1.911 177.997 176.117 -0.053 0.000 1.097 168 I CA 1.681 62.970 61.300 -0.018 0.000 1.363 168 I CB -0.322 37.719 38.000 0.068 0.000 1.051 168 I HN 0.377 nan 8.210 nan 0.000 0.413 169 N N 0.299 118.938 118.700 -0.103 0.000 2.173 169 N HA -0.093 4.605 4.740 -0.070 0.000 0.184 169 N C 1.791 177.195 175.510 -0.177 0.000 1.025 169 N CA 0.820 53.784 53.050 -0.142 0.000 0.852 169 N CB 0.037 38.408 38.487 -0.194 0.000 0.998 169 N HN 0.135 nan 8.380 nan 0.000 0.427 170 K N 0.394 120.637 120.400 -0.262 0.000 2.098 170 K HA 0.117 4.396 4.320 -0.070 0.000 0.203 170 K C 0.832 177.385 176.600 -0.078 0.000 1.051 170 K CA 0.934 57.090 56.287 -0.218 0.000 0.957 170 K CB 0.240 32.537 32.500 -0.338 0.000 0.738 170 K HN 0.085 nan 8.250 nan 0.000 0.447 171 K N 0.616 121.001 120.400 -0.024 0.000 2.374 171 K HA 0.122 4.400 4.320 -0.070 0.000 0.202 171 K C -0.246 176.388 176.600 0.058 0.000 1.040 171 K CA -0.141 56.190 56.287 0.074 0.000 1.085 171 K CB 0.380 32.997 32.500 0.196 0.000 0.873 171 K HN 0.067 nan 8.250 nan 0.000 0.539 172 N N 1.716 120.414 118.700 -0.004 0.000 2.727 172 N HA -0.204 4.495 4.740 -0.070 0.000 0.249 172 N C 0.889 176.386 175.510 -0.022 0.000 1.048 172 N CA 0.414 53.452 53.050 -0.021 0.000 0.714 172 N CB -1.303 37.168 38.487 -0.027 0.000 0.959 172 N HN 0.159 nan 8.380 nan 0.000 0.544 173 L N -0.464 120.734 121.223 -0.041 0.000 2.051 173 L HA -0.158 4.140 4.340 -0.070 0.000 0.214 173 L C 0.054 176.727 176.870 -0.328 0.000 1.076 173 L CA 1.973 56.712 54.840 -0.168 0.000 0.758 173 L CB -0.152 41.643 42.059 -0.440 0.000 0.890 173 L HN 0.305 nan 8.230 nan 0.000 0.433 174 Y N -0.027 120.306 120.300 0.055 0.000 2.346 174 Y HA 0.494 5.003 4.550 -0.069 0.000 0.332 174 Y C 0.367 176.234 175.900 -0.055 0.000 0.985 174 Y CA -1.524 56.580 58.100 0.008 0.000 1.112 174 Y CB 0.893 39.346 38.460 -0.012 0.000 1.170 174 Y HN 0.122 nan 8.280 nan 0.000 0.447 175 E N 1.689 121.961 120.200 0.121 0.000 2.561 175 E HA 0.250 4.558 4.350 -0.070 0.000 0.254 175 E C 0.045 176.672 176.600 0.045 0.000 1.213 175 E CA -0.546 55.895 56.400 0.068 0.000 0.995 175 E CB 0.764 30.541 29.700 0.128 0.000 1.233 175 E HN 0.538 nan 8.360 nan 0.000 0.556 176 F N 0.423 120.418 119.950 0.076 0.000 2.259 176 F HA -0.070 4.416 4.527 -0.069 0.000 0.298 176 F C 1.639 177.470 175.800 0.053 0.000 1.088 176 F CA 1.086 59.122 58.000 0.060 0.000 1.358 176 F CB -0.097 38.926 39.000 0.037 0.000 1.040 176 F HN 0.321 nan 8.300 nan 0.000 0.505 177 N N -1.732 117.111 118.700 0.238 0.000 2.317 177 N HA 0.088 4.786 4.740 -0.070 0.000 0.199 177 N C 0.355 175.944 175.510 0.131 0.000 1.145 177 N CA 0.597 53.732 53.050 0.143 0.000 0.882 177 N CB 0.569 39.115 38.487 0.098 0.000 1.113 177 N HN 0.185 nan 8.380 nan 0.000 0.486 178 S N -1.764 114.024 115.700 0.147 0.000 3.629 178 S HA 0.729 5.157 4.470 -0.070 0.000 0.319 178 S C -0.798 173.897 174.600 0.157 0.000 1.149 178 S CA -0.625 57.665 58.200 0.150 0.000 1.099 178 S CB 1.790 65.053 63.200 0.104 0.000 1.433 178 S HN -0.055 nan 8.310 nan 0.000 0.736 179 S N -0.092 115.681 115.700 0.121 0.000 2.543 179 S HA 0.600 5.028 4.470 -0.070 0.000 0.274 179 S C -2.817 171.771 174.600 -0.020 0.000 1.149 179 S CA -0.852 57.399 58.200 0.085 0.000 0.866 179 S CB 1.235 64.543 63.200 0.180 0.000 1.111 179 S HN 0.391 nan 8.310 nan 0.000 0.457 180 P HA 0.172 nan 4.420 nan 0.000 0.227 180 P C -0.713 176.349 177.300 -0.397 0.000 1.161 180 P CA 0.761 63.653 63.100 -0.347 0.000 0.788 180 P CB -0.058 31.301 31.700 -0.569 0.000 0.822 181 Y N -0.780 119.540 120.300 0.033 0.000 2.352 181 Y HA 0.255 4.763 4.550 -0.070 0.000 0.326 181 Y C 1.825 177.770 175.900 0.075 0.000 1.166 181 Y CA -0.562 57.562 58.100 0.041 0.000 1.182 181 Y CB 0.698 39.168 38.460 0.016 0.000 1.216 181 Y HN -0.240 nan 8.280 nan 0.000 0.474 182 E N 0.519 120.867 120.200 0.247 0.000 2.140 182 E HA 0.031 4.339 4.350 -0.070 0.000 0.191 182 E C 0.035 176.758 176.600 0.205 0.000 0.973 182 E CA 0.887 57.401 56.400 0.191 0.000 0.829 182 E CB 0.339 30.129 29.700 0.150 0.000 0.781 182 E HN 0.755 nan 8.360 nan 0.000 0.466 183 T N -3.433 111.243 114.554 0.203 0.000 2.865 183 T HA 0.789 5.098 4.350 -0.070 0.000 0.294 183 T C -0.137 174.654 174.700 0.152 0.000 1.119 183 T CA -0.630 61.585 62.100 0.191 0.000 1.007 183 T CB 1.890 70.857 68.868 0.164 0.000 1.225 183 T HN 0.093 nan 8.240 nan 0.000 0.515 184 G N 1.330 110.232 108.800 0.171 0.000 2.193 184 G HA2 0.506 4.424 3.960 -0.070 0.000 0.305 184 G HA3 0.506 4.424 3.960 -0.070 0.000 0.305 184 G C -1.444 173.577 174.900 0.202 0.000 1.427 184 G CA -0.894 44.258 45.100 0.087 0.000 1.137 184 G HN 1.106 nan 8.290 nan 0.000 0.576 185 Y N 1.316 121.683 120.300 0.112 0.000 2.409 185 Y HA 0.806 5.314 4.550 -0.069 0.000 0.343 185 Y C -0.503 175.510 175.900 0.188 0.000 0.973 185 Y CA -2.112 56.112 58.100 0.206 0.000 1.064 185 Y CB 1.919 40.456 38.460 0.128 0.000 1.207 185 Y HN 0.460 nan 8.280 nan 0.000 0.452 186 I N 5.383 126.135 120.570 0.302 0.000 2.306 186 I HA 0.307 4.435 4.170 -0.070 0.000 0.288 186 I C -0.561 175.642 176.117 0.143 0.000 1.036 186 I CA -0.680 60.668 61.300 0.079 0.000 1.221 186 I CB 0.317 38.349 38.000 0.054 0.000 1.385 186 I HN 0.824 nan 8.210 nan 0.000 0.472 187 K N 7.179 127.641 120.400 0.104 0.000 2.297 187 K HA 0.292 4.570 4.320 -0.070 0.000 0.286 187 K C -1.420 175.057 176.600 -0.204 0.000 1.053 187 K CA -0.230 56.146 56.287 0.148 0.000 0.940 187 K CB 0.626 33.291 32.500 0.275 0.000 1.019 187 K HN 0.414 nan 8.250 nan 0.000 0.475 188 F N 5.144 124.870 119.950 -0.373 0.000 2.421 188 F HA 0.455 4.941 4.527 -0.069 0.000 0.337 188 F C 0.056 175.678 175.800 -0.297 0.000 1.105 188 F CA -0.584 57.045 58.000 -0.617 0.000 1.049 188 F CB 1.172 39.134 39.000 -1.730 0.000 1.139 188 F HN 0.289 nan 8.300 nan 0.000 0.479 189 I N 3.292 123.906 120.570 0.074 0.000 2.500 189 I HA 0.255 4.383 4.170 -0.070 0.000 0.286 189 I C -0.524 175.698 176.117 0.174 0.000 1.063 189 I CA -0.584 60.802 61.300 0.143 0.000 1.062 189 I CB 1.773 39.813 38.000 0.066 0.000 1.223 189 I HN 0.604 nan 8.210 nan 0.000 0.435 190 E N 2.835 123.170 120.200 0.225 0.000 2.790 190 E HA 0.242 4.550 4.350 -0.070 0.000 0.256 190 E C 0.901 177.561 176.600 0.100 0.000 1.246 190 E CA -0.318 56.186 56.400 0.173 0.000 1.041 190 E CB 0.734 30.540 29.700 0.177 0.000 1.272 190 E HN 0.662 nan 8.360 nan 0.000 0.603 191 S N 0.849 116.593 115.700 0.074 0.000 2.382 191 S HA -0.179 4.249 4.470 -0.070 0.000 0.228 191 S C 1.304 175.929 174.600 0.041 0.000 1.027 191 S CA 1.357 59.586 58.200 0.049 0.000 0.991 191 S CB -0.453 62.770 63.200 0.038 0.000 0.823 191 S HN 0.609 nan 8.310 nan 0.000 0.469 192 N N 1.615 120.341 118.700 0.042 0.000 2.421 192 N HA 0.184 4.882 4.740 -0.070 0.000 0.201 192 N C 1.200 176.733 175.510 0.038 0.000 1.198 192 N CA 0.701 53.770 53.050 0.031 0.000 0.838 192 N CB -0.531 37.967 38.487 0.019 0.000 1.011 192 N HN 0.650 nan 8.380 nan 0.000 0.463 193 G N 0.425 109.257 108.800 0.053 0.000 2.212 193 G HA2 -0.393 3.525 3.960 -0.070 0.000 0.266 193 G HA3 -0.393 3.525 3.960 -0.070 0.000 0.266 193 G C 0.064 175.013 174.900 0.082 0.000 0.978 193 G CA 0.339 45.474 45.100 0.059 0.000 0.632 193 G HN 0.749 nan 8.290 nan 0.000 0.537 194 N N 1.405 120.157 118.700 0.087 0.000 2.412 194 N HA 0.410 5.109 4.740 -0.070 0.000 0.258 194 N C 0.329 175.973 175.510 0.224 0.000 1.236 194 N CA 1.276 54.390 53.050 0.106 0.000 0.882 194 N CB 0.405 38.921 38.487 0.047 0.000 1.066 194 N HN 0.507 nan 8.380 nan 0.000 0.465 195 T N 1.097 115.799 114.554 0.247 0.000 2.848 195 T HA 0.632 4.940 4.350 -0.070 0.000 0.285 195 T C -0.883 174.082 174.700 0.442 0.000 0.995 195 T CA -0.885 61.417 62.100 0.338 0.000 0.970 195 T CB 0.609 69.604 68.868 0.211 0.000 0.976 195 T HN 0.390 nan 8.240 nan 0.000 0.441 196 F N 0.832 120.832 119.950 0.083 0.000 2.607 196 F HA 0.751 5.233 4.527 -0.075 0.000 0.322 196 F C -1.157 174.633 175.800 -0.016 0.000 1.176 196 F CA -2.380 55.582 58.000 -0.064 0.000 0.977 196 F CB 0.806 39.682 39.000 -0.207 0.000 1.242 196 F HN 0.848 nan 8.300 nan 0.000 0.465 197 W N 2.107 123.361 121.300 -0.075 0.000 2.671 197 W HA 0.806 5.436 4.660 -0.051 0.000 0.360 197 W C -2.260 174.280 176.519 0.035 0.000 1.128 197 W CA -1.373 55.943 57.345 -0.049 0.000 1.184 197 W CB 0.722 30.253 29.460 0.118 0.000 1.415 197 W HN 0.545 nan 8.180 nan 0.000 0.604 198 Y N 0.423 120.975 120.300 0.420 0.000 2.545 198 Y HA 0.255 4.764 4.550 -0.069 0.000 0.348 198 Y C -0.589 175.584 175.900 0.454 0.000 1.002 198 Y CA -1.790 56.452 58.100 0.236 0.000 1.039 198 Y CB 1.545 40.160 38.460 0.258 0.000 1.271 198 Y HN 0.275 nan 8.280 nan 0.000 0.467 199 D N 1.574 122.269 120.400 0.492 0.000 2.349 199 D HA 0.321 4.920 4.640 -0.070 0.000 0.232 199 D C 0.330 176.943 176.300 0.521 0.000 1.071 199 D CA -0.234 54.053 54.000 0.479 0.000 0.832 199 D CB 1.131 42.111 40.800 0.300 0.000 1.086 199 D HN 0.558 nan 8.370 nan 0.000 0.504 200 M N 1.938 121.825 119.600 0.479 0.000 2.319 200 M HA 0.035 4.473 4.480 -0.070 0.000 0.265 200 M C 0.568 177.147 176.300 0.465 0.000 1.068 200 M CA 0.700 56.300 55.300 0.499 0.000 1.118 200 M CB -0.008 32.811 32.600 0.365 0.000 1.395 200 M HN 0.245 nan 8.290 nan 0.000 0.435 201 M N 1.046 120.893 119.600 0.412 0.000 2.235 201 M HA 0.315 4.753 4.480 -0.070 0.000 0.351 201 M C -2.321 174.146 176.300 0.279 0.000 1.178 201 M CA -3.128 52.360 55.300 0.313 0.000 1.143 201 M CB -0.504 32.285 32.600 0.314 0.000 1.530 201 M HN -0.272 nan 8.290 nan 0.000 0.461 202 P HA 0.221 nan 4.420 nan 0.000 0.276 202 P C -0.789 176.341 177.300 -0.284 0.000 1.230 202 P CA -0.417 62.529 63.100 -0.256 0.000 0.776 202 P CB 0.357 31.388 31.700 -1.115 0.000 0.888 203 A N 6.164 128.769 122.820 -0.359 0.000 2.567 203 A HA 0.186 4.465 4.320 -0.070 0.000 0.240 203 A C -1.744 175.727 177.584 -0.189 0.000 1.053 203 A CA -0.795 50.835 52.037 -0.677 0.000 0.755 203 A CB -1.294 17.474 19.000 -0.387 0.000 0.978 203 A HN 0.452 nan 8.150 nan 0.000 0.507 204 P HA 0.264 nan 4.420 nan 0.000 0.260 204 P C 0.460 177.842 177.300 0.136 0.000 1.172 204 P CA 1.281 64.442 63.100 0.102 0.000 0.760 204 P CB 0.512 32.263 31.700 0.084 0.000 0.773 205 G N 2.657 111.593 108.800 0.228 0.000 2.323 205 G HA2 0.131 4.049 3.960 -0.070 0.000 0.291 205 G HA3 0.131 4.049 3.960 -0.070 0.000 0.291 205 G C -0.873 174.106 174.900 0.133 0.000 1.278 205 G CA -0.395 44.803 45.100 0.164 0.000 0.860 205 G HN 0.480 nan 8.290 nan 0.000 0.504 206 D N -0.658 119.780 120.400 0.063 0.000 2.462 206 D HA 0.214 4.812 4.640 -0.070 0.000 0.221 206 D C 0.372 176.670 176.300 -0.004 0.000 1.173 206 D CA 0.045 54.014 54.000 -0.052 0.000 0.831 206 D CB 0.610 41.385 40.800 -0.042 0.000 1.001 206 D HN 0.639 nan 8.370 nan 0.000 0.499 207 K N -0.690 119.810 120.400 0.167 0.000 2.512 207 K HA 0.567 4.845 4.320 -0.070 0.000 0.263 207 K C -1.958 174.928 176.600 0.478 0.000 0.966 207 K CA -1.053 55.377 56.287 0.240 0.000 0.851 207 K CB 2.056 34.632 32.500 0.127 0.000 1.395 207 K HN -0.105 nan 8.250 nan 0.000 0.440 208 F N 2.194 122.291 119.950 0.244 0.000 2.659 208 F HA 0.301 4.793 4.527 -0.058 0.000 0.342 208 F C -1.335 174.506 175.800 0.067 0.000 1.168 208 F CA -0.878 57.214 58.000 0.154 0.000 1.003 208 F CB 1.568 40.667 39.000 0.165 0.000 1.267 208 F HN 0.742 nan 8.300 nan 0.000 0.463 209 D N 5.318 125.432 120.400 -0.475 0.000 2.468 209 D HA 0.125 4.723 4.640 -0.070 0.000 0.218 209 D C 1.007 176.921 176.300 -0.643 0.000 1.155 209 D CA 0.277 54.046 54.000 -0.385 0.000 0.924 209 D CB 0.922 41.588 40.800 -0.225 0.000 1.029 209 D HN 0.758 nan 8.370 nan 0.000 0.515 210 Q N 1.167 120.629 119.800 -0.563 0.000 2.173 210 Q HA -0.195 4.103 4.340 -0.070 0.000 0.208 210 Q C 1.658 177.452 176.000 -0.343 0.000 0.989 210 Q CA 1.383 56.963 55.803 -0.372 0.000 0.872 210 Q CB -0.050 28.714 28.738 0.042 0.000 0.909 210 Q HN 0.343 nan 8.270 nan 0.000 0.420 211 S N 0.169 115.535 115.700 -0.556 0.000 2.402 211 S HA -0.133 4.295 4.470 -0.070 0.000 0.229 211 S C 1.812 176.299 174.600 -0.189 0.000 1.021 211 S CA 1.095 58.893 58.200 -0.670 0.000 0.974 211 S CB 0.022 62.720 63.200 -0.837 0.000 0.800 211 S HN 0.268 nan 8.310 nan 0.000 0.484 212 K N -0.826 119.439 120.400 -0.224 0.000 2.103 212 K HA -0.088 4.190 4.320 -0.070 0.000 0.204 212 K C 1.987 178.468 176.600 -0.200 0.000 1.052 212 K CA 1.174 57.351 56.287 -0.184 0.000 0.945 212 K CB -0.342 32.054 32.500 -0.173 0.000 0.722 212 K HN 0.498 nan 8.250 nan 0.000 0.443 213 Y N 1.399 121.498 120.300 -0.335 0.000 2.133 213 Y HA -0.124 4.392 4.550 -0.058 0.000 0.287 213 Y C 1.607 177.343 175.900 -0.273 0.000 1.134 213 Y CA 1.514 59.457 58.100 -0.263 0.000 1.133 213 Y CB -0.162 38.172 38.460 -0.210 0.000 0.987 213 Y HN -0.038 nan 8.280 nan 0.000 0.502 214 L N 0.260 121.479 121.223 -0.007 0.000 2.450 214 L HA -0.278 4.020 4.340 -0.070 0.000 0.225 214 L C 2.199 178.852 176.870 -0.362 0.000 1.145 214 L CA 0.908 55.730 54.840 -0.030 0.000 0.801 214 L CB -0.556 41.760 42.059 0.429 0.000 0.924 214 L HN 0.437 nan 8.230 nan 0.000 0.447 215 M N -0.042 119.143 119.600 -0.691 0.000 2.460 215 M HA -0.137 4.301 4.480 -0.070 0.000 0.263 215 M C 2.191 178.100 176.300 -0.651 0.000 1.071 215 M CA 1.294 55.999 55.300 -0.991 0.000 1.096 215 M CB -0.411 31.724 32.600 -0.774 0.000 1.408 215 M HN 0.399 nan 8.290 nan 0.000 0.463 216 I N -2.628 117.470 120.570 -0.786 0.000 2.800 216 I HA -0.235 3.893 4.170 -0.070 0.000 0.266 216 I C 0.658 176.432 176.117 -0.571 0.000 1.249 216 I CA 1.361 62.178 61.300 -0.806 0.000 1.458 216 I CB -0.708 36.573 38.000 -1.197 0.000 1.093 216 I HN 0.160 nan 8.210 nan 0.000 0.466 217 Y N 1.008 121.157 120.300 -0.252 0.000 2.658 217 Y HA 0.329 4.846 4.550 -0.055 0.000 0.276 217 Y C 1.972 177.867 175.900 -0.008 0.000 1.167 217 Y CA -1.018 57.034 58.100 -0.079 0.000 1.230 217 Y CB -0.619 37.857 38.460 0.027 0.000 1.144 217 Y HN 0.122 nan 8.280 nan 0.000 0.529 218 K N 1.026 121.424 120.400 -0.004 0.000 2.097 218 K HA -0.173 4.105 4.320 -0.070 0.000 0.205 218 K C 1.233 177.889 176.600 0.093 0.000 1.050 218 K CA 1.887 58.200 56.287 0.043 0.000 0.938 218 K CB 0.091 32.531 32.500 -0.100 0.000 0.718 218 K HN 0.435 nan 8.250 nan 0.000 0.442 219 D N -0.468 119.967 120.400 0.059 0.000 2.219 219 D HA -0.217 4.381 4.640 -0.070 0.000 0.205 219 D C 0.143 176.486 176.300 0.072 0.000 0.970 219 D CA 1.057 55.089 54.000 0.054 0.000 0.851 219 D CB -0.560 40.254 40.800 0.024 0.000 0.943 219 D HN 0.400 nan 8.370 nan 0.000 0.488 220 N N -1.402 117.351 118.700 0.088 0.000 2.861 220 N HA -0.226 4.472 4.740 -0.070 0.000 0.247 220 N C -0.961 174.577 175.510 0.046 0.000 1.117 220 N CA 0.330 53.419 53.050 0.065 0.000 0.703 220 N CB -0.969 37.550 38.487 0.055 0.000 1.052 220 N HN 0.203 nan 8.380 nan 0.000 0.555 221 K N 1.369 121.794 120.400 0.042 0.000 2.436 221 K HA 0.124 4.403 4.320 -0.070 0.000 0.282 221 K C 0.008 176.597 176.600 -0.019 0.000 1.044 221 K CA 0.584 56.856 56.287 -0.025 0.000 1.028 221 K CB 0.441 32.901 32.500 -0.066 0.000 0.919 221 K HN 0.185 nan 8.250 nan 0.000 0.474 222 M N 4.533 124.115 119.600 -0.030 0.000 2.537 222 M HA 0.409 4.847 4.480 -0.070 0.000 0.324 222 M C -0.861 175.435 176.300 -0.007 0.000 1.187 222 M CA -1.261 54.036 55.300 -0.005 0.000 0.993 222 M CB 1.951 34.563 32.600 0.019 0.000 1.666 222 M HN 0.480 nan 8.290 nan 0.000 0.461 223 V N -1.625 118.308 119.914 0.032 0.000 2.925 223 V HA 0.490 4.568 4.120 -0.070 0.000 0.311 223 V C -0.912 175.219 176.094 0.061 0.000 1.104 223 V CA -0.972 61.369 62.300 0.069 0.000 0.954 223 V CB 1.980 33.904 31.823 0.170 0.000 1.022 223 V HN 0.835 nan 8.190 nan 0.000 0.427 224 D N 2.821 123.256 120.400 0.059 0.000 2.363 224 D HA 0.138 4.736 4.640 -0.070 0.000 0.263 224 D C 1.421 177.765 176.300 0.073 0.000 1.258 224 D CA 0.916 54.945 54.000 0.048 0.000 0.907 224 D CB 1.775 42.600 40.800 0.042 0.000 1.107 224 D HN 0.889 nan 8.370 nan 0.000 0.495 225 S N 3.997 119.742 115.700 0.076 0.000 2.402 225 S HA -0.182 4.247 4.470 -0.070 0.000 0.229 225 S C 1.696 176.353 174.600 0.094 0.000 1.021 225 S CA 0.556 58.811 58.200 0.092 0.000 0.974 225 S CB -0.052 63.213 63.200 0.108 0.000 0.800 225 S HN 0.568 nan 8.310 nan 0.000 0.484 226 K N 1.592 122.066 120.400 0.123 0.000 2.442 226 K HA -0.008 4.270 4.320 -0.070 0.000 0.198 226 K C 1.159 177.794 176.600 0.059 0.000 1.042 226 K CA 1.233 57.586 56.287 0.110 0.000 0.958 226 K CB -0.046 32.548 32.500 0.156 0.000 0.766 226 K HN 0.613 nan 8.250 nan 0.000 0.474 227 S N -1.565 114.167 115.700 0.054 0.000 2.817 227 S HA 0.103 4.531 4.470 -0.070 0.000 0.262 227 S C -0.020 174.605 174.600 0.042 0.000 1.051 227 S CA -0.690 57.534 58.200 0.040 0.000 1.185 227 S CB 0.536 63.760 63.200 0.041 0.000 1.152 227 S HN 0.001 nan 8.310 nan 0.000 0.653 228 V N 2.493 122.441 119.914 0.056 0.000 2.649 228 V HA 0.642 4.720 4.120 -0.070 0.000 0.292 228 V C -0.471 175.633 176.094 0.016 0.000 1.055 228 V CA -0.112 62.233 62.300 0.074 0.000 1.023 228 V CB 1.348 33.256 31.823 0.141 0.000 0.992 228 V HN 0.372 nan 8.190 nan 0.000 0.480 229 K N 6.161 126.563 120.400 0.003 0.000 2.235 229 K HA 0.614 4.892 4.320 -0.070 0.000 0.266 229 K C -1.081 175.434 176.600 -0.143 0.000 0.980 229 K CA -0.270 55.977 56.287 -0.067 0.000 0.849 229 K CB 1.183 33.659 32.500 -0.041 0.000 1.098 229 K HN 0.656 nan 8.250 nan 0.000 0.445 230 I N 3.701 124.116 120.570 -0.259 0.000 2.418 230 I HA 0.294 4.422 4.170 -0.070 0.000 0.287 230 I C -0.546 175.347 176.117 -0.373 0.000 1.008 230 I CA -0.639 60.395 61.300 -0.444 0.000 1.104 230 I CB 1.979 39.615 38.000 -0.605 0.000 1.264 230 I HN 0.532 nan 8.210 nan 0.000 0.438 231 E N 5.801 125.808 120.200 -0.322 0.000 2.141 231 E HA 0.356 4.664 4.350 -0.070 0.000 0.259 231 E C -1.079 175.303 176.600 -0.363 0.000 0.883 231 E CA -0.614 55.615 56.400 -0.284 0.000 0.744 231 E CB 2.436 32.035 29.700 -0.169 0.000 1.150 231 E HN 0.256 nan 8.360 nan 0.000 0.420 232 V N 3.763 123.451 119.914 -0.376 0.000 2.455 232 V HA 0.128 4.206 4.120 -0.070 0.000 0.273 232 V C -0.391 175.429 176.094 -0.458 0.000 1.045 232 V CA -0.230 61.869 62.300 -0.335 0.000 0.976 232 V CB 0.150 31.841 31.823 -0.221 0.000 0.993 232 V HN 0.653 nan 8.190 nan 0.000 0.475 233 H N 4.668 123.448 119.070 -0.483 0.000 2.469 233 H HA 0.780 5.294 4.556 -0.070 0.000 0.342 233 H C -0.437 174.635 175.328 -0.427 0.000 1.115 233 H CA -0.417 55.310 56.048 -0.536 0.000 1.204 233 H CB 1.493 30.578 29.762 -1.128 0.000 1.492 233 H HN 0.501 nan 8.280 nan 0.000 0.499 234 L N 1.416 122.522 121.223 -0.195 0.000 2.359 234 L HA 0.675 4.974 4.340 -0.070 0.000 0.256 234 L C -0.304 176.524 176.870 -0.069 0.000 1.026 234 L CA -0.724 53.968 54.840 -0.247 0.000 0.828 234 L CB 2.717 44.362 42.059 -0.690 0.000 1.406 234 L HN 0.530 nan 8.230 nan 0.000 0.413 235 T N -0.434 114.144 114.554 0.041 0.000 2.894 235 T HA 0.547 4.856 4.350 -0.070 0.000 0.309 235 T C -1.178 173.678 174.700 0.261 0.000 1.208 235 T CA -0.336 61.846 62.100 0.138 0.000 1.016 235 T CB 2.149 71.083 68.868 0.111 0.000 1.192 235 T HN 0.609 nan 8.240 nan 0.000 0.491 236 T N 2.272 116.954 114.554 0.213 0.000 2.863 236 T HA 0.293 4.601 4.350 -0.070 0.000 0.285 236 T C 1.144 175.908 174.700 0.107 0.000 1.009 236 T CA -1.060 61.145 62.100 0.175 0.000 0.989 236 T CB 1.690 70.642 68.868 0.140 0.000 1.004 236 T HN 0.651 nan 8.240 nan 0.000 0.455 237 K N 1.792 122.243 120.400 0.085 0.000 2.444 237 K HA -0.220 4.058 4.320 -0.070 0.000 0.200 237 K C 1.319 177.951 176.600 0.054 0.000 1.045 237 K CA 1.891 58.219 56.287 0.068 0.000 0.934 237 K CB -0.025 32.510 32.500 0.059 0.000 0.756 237 K HN 0.527 nan 8.250 nan 0.000 0.477 238 N N -0.861 117.869 118.700 0.050 0.000 3.166 238 N HA 0.195 4.894 4.740 -0.070 0.000 0.242 238 N C -0.020 175.516 175.510 0.044 0.000 1.017 238 N CA 0.463 53.537 53.050 0.040 0.000 1.113 238 N CB 1.358 39.862 38.487 0.030 0.000 1.629 238 N HN 0.229 nan 8.380 nan 0.000 0.601 239 G N 0.000 108.828 108.800 0.047 0.000 5.446 239 G HA2 0.000 3.918 3.960 -0.070 0.000 0.244 239 G HA3 0.000 3.918 3.960 -0.070 0.000 0.244 239 G CA 0.000 45.130 45.100 0.051 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925