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 1wow_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNLAQKLRYG TQQSHTLAEN TAYMKCFLKG IVEREPFRQL LANLYYLYSA DATA SEQUENCE LEAALRQHRD NEIISAIYFP ELNRTDKLAE DLTYYYGPNW QQIIQPTPCA DATA SEQUENCE KIYVDRLKTI AASEPELLIA HCYTRYLGDL SGGQSLKNII RSALQLPEGE DATA SEQUENCE GTAMYEFDSL PTPGDRRQFK EIYRDVLNSL PLDEATINRI VEEANYAFSL DATA SEQUENCE NREVMHDLED LIKAAIGEHT FDLLTRQDRP GSTEXXXXXX XPITLMVGE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.689 174.700 -0.018 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 2 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 3 N N 0.332 119.019 118.700 -0.021 0.000 2.351 3 N HA 0.189 4.928 4.740 -0.001 0.000 0.254 3 N C 1.194 176.688 175.510 -0.025 0.000 1.241 3 N CA -0.391 52.645 53.050 -0.023 0.000 0.883 3 N CB 0.308 38.778 38.487 -0.030 0.000 1.202 3 N HN 0.497 nan 8.380 nan 0.000 0.512 4 L N 1.072 122.278 121.223 -0.027 0.000 2.043 4 L HA -0.033 4.307 4.340 -0.001 0.000 0.212 4 L C 2.209 179.045 176.870 -0.057 0.000 1.075 4 L CA 2.034 56.850 54.840 -0.040 0.000 0.752 4 L CB -0.752 41.286 42.059 -0.035 0.000 0.891 4 L HN 0.281 nan 8.230 nan 0.000 0.432 5 A N -1.212 121.590 122.820 -0.029 0.000 1.883 5 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 5 A C 2.147 179.733 177.584 0.004 0.000 1.186 5 A CA 1.881 53.915 52.037 -0.005 0.000 0.624 5 A CB -0.587 18.436 19.000 0.038 0.000 0.822 5 A HN 0.572 nan 8.150 nan 0.000 0.444 6 Q N 0.246 120.052 119.800 0.010 0.000 2.016 6 Q HA -0.069 4.270 4.340 -0.001 0.000 0.200 6 Q C 2.045 178.072 176.000 0.045 0.000 0.978 6 Q CA 1.634 57.457 55.803 0.032 0.000 0.833 6 Q CB -0.282 28.460 28.738 0.007 0.000 0.895 6 Q HN 0.578 nan 8.270 nan 0.000 0.427 7 K N 0.352 120.756 120.400 0.007 0.000 2.160 7 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 7 K C 2.113 178.732 176.600 0.031 0.000 1.047 7 K CA 0.951 57.253 56.287 0.024 0.000 0.930 7 K CB -0.376 32.118 32.500 -0.010 0.000 0.720 7 K HN 0.246 nan 8.250 nan 0.000 0.450 8 L N 0.350 121.532 121.223 -0.068 0.000 2.005 8 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 8 L C 2.894 179.759 176.870 -0.007 0.000 1.072 8 L CA 1.126 55.846 54.840 -0.201 0.000 0.744 8 L CB -0.334 41.313 42.059 -0.686 0.000 0.895 8 L HN 0.170 nan 8.230 nan 0.000 0.433 9 R N -0.968 119.585 120.500 0.087 0.000 2.083 9 R HA -0.260 4.079 4.340 -0.001 0.000 0.237 9 R C 2.447 178.835 176.300 0.146 0.000 1.137 9 R CA 2.059 58.279 56.100 0.200 0.000 0.951 9 R CB -0.458 29.945 30.300 0.172 0.000 0.851 9 R HN 0.268 nan 8.270 nan 0.000 0.434 10 Y N 0.028 120.343 120.300 0.025 0.000 2.220 10 Y HA 0.036 4.585 4.550 -0.001 0.000 0.291 10 Y C 2.049 177.952 175.900 0.005 0.000 1.129 10 Y CA 1.778 59.883 58.100 0.008 0.000 1.161 10 Y CB -0.558 37.901 38.460 -0.000 0.000 0.997 10 Y HN 0.175 nan 8.280 nan 0.000 0.522 11 G N -1.704 107.222 108.800 0.210 0.000 2.509 11 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.218 11 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.218 11 G C 1.224 176.141 174.900 0.029 0.000 1.124 11 G CA 1.348 46.522 45.100 0.122 0.000 0.776 11 G HN 0.495 nan 8.290 nan 0.000 0.547 12 T N -3.219 111.352 114.554 0.028 0.000 3.084 12 T HA 0.216 4.566 4.350 -0.001 0.000 0.270 12 T C 1.667 176.262 174.700 -0.174 0.000 1.008 12 T CA 0.428 62.513 62.100 -0.024 0.000 0.900 12 T CB 0.406 69.417 68.868 0.238 0.000 1.084 12 T HN 0.277 nan 8.240 nan 0.000 0.538 13 Q N 1.282 120.992 119.800 -0.150 0.000 2.061 13 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 13 Q C 2.367 178.261 176.000 -0.177 0.000 0.984 13 Q CA 1.812 57.512 55.803 -0.172 0.000 0.846 13 Q CB -0.213 28.374 28.738 -0.252 0.000 0.902 13 Q HN 0.731 nan 8.270 nan 0.000 0.421 14 Q N -0.524 119.159 119.800 -0.196 0.000 2.124 14 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 14 Q C 2.013 177.898 176.000 -0.192 0.000 0.977 14 Q CA 1.711 57.417 55.803 -0.161 0.000 0.850 14 Q CB 0.023 28.680 28.738 -0.134 0.000 0.901 14 Q HN 0.343 nan 8.270 nan 0.000 0.429 15 S N -0.167 115.358 115.700 -0.292 0.000 2.402 15 S HA -0.149 4.320 4.470 -0.001 0.000 0.229 15 S C 1.616 175.840 174.600 -0.627 0.000 1.021 15 S CA 0.817 58.764 58.200 -0.423 0.000 0.974 15 S CB -0.373 62.523 63.200 -0.507 0.000 0.800 15 S HN 0.505 nan 8.310 nan 0.000 0.484 16 H N 1.571 120.169 119.070 -0.786 0.000 2.299 16 H HA -0.059 4.496 4.556 -0.001 0.000 0.302 16 H C 2.002 177.206 175.328 -0.208 0.000 1.078 16 H CA 1.911 57.647 56.048 -0.520 0.000 1.323 16 H CB -0.424 29.158 29.762 -0.299 0.000 1.381 16 H HN 0.289 nan 8.280 nan 0.000 0.498 17 T N 1.829 116.353 114.554 -0.050 0.000 2.684 17 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 17 T C 2.444 177.087 174.700 -0.094 0.000 1.036 17 T CA 1.428 63.505 62.100 -0.037 0.000 1.148 17 T CB -0.391 68.457 68.868 -0.034 0.000 0.863 17 T HN 0.225 nan 8.240 nan 0.000 0.436 18 L N 0.611 121.765 121.223 -0.115 0.000 2.131 18 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 18 L C 2.965 179.788 176.870 -0.078 0.000 1.092 18 L CA 1.097 55.885 54.840 -0.086 0.000 0.759 18 L CB -0.607 41.405 42.059 -0.079 0.000 0.903 18 L HN 0.252 nan 8.230 nan 0.000 0.435 19 A N -0.095 122.655 122.820 -0.116 0.000 1.898 19 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 19 A C 2.151 179.684 177.584 -0.085 0.000 1.181 19 A CA 1.495 53.495 52.037 -0.062 0.000 0.620 19 A CB -0.369 18.620 19.000 -0.018 0.000 0.819 19 A HN 0.459 nan 8.150 nan 0.000 0.442 20 E N 0.013 120.122 120.200 -0.151 0.000 2.204 20 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 20 E C 0.574 177.142 176.600 -0.053 0.000 0.989 20 E CA 0.737 57.074 56.400 -0.106 0.000 0.824 20 E CB -0.112 29.531 29.700 -0.096 0.000 0.756 20 E HN 0.509 nan 8.360 nan 0.000 0.477 21 N N 1.432 120.103 118.700 -0.049 0.000 2.276 21 N HA -0.013 4.727 4.740 -0.001 0.000 0.212 21 N C -0.118 175.378 175.510 -0.024 0.000 1.127 21 N CA 0.244 53.272 53.050 -0.038 0.000 0.834 21 N CB 0.564 39.026 38.487 -0.042 0.000 1.014 21 N HN 0.148 nan 8.380 nan 0.000 0.491 22 T N -2.541 112.015 114.554 0.002 0.000 2.918 22 T HA 0.343 4.692 4.350 -0.001 0.000 0.302 22 T C 1.637 176.366 174.700 0.049 0.000 1.045 22 T CA -0.318 61.800 62.100 0.031 0.000 1.114 22 T CB 1.767 70.682 68.868 0.077 0.000 0.965 22 T HN 0.077 nan 8.240 nan 0.000 0.540 23 A N 2.092 124.941 122.820 0.049 0.000 1.927 23 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 23 A C 1.985 179.614 177.584 0.075 0.000 1.185 23 A CA 1.971 54.011 52.037 0.005 0.000 0.639 23 A CB -1.576 17.503 19.000 0.133 0.000 0.820 23 A HN 1.018 nan 8.150 nan 0.000 0.451 24 Y N -0.524 119.838 120.300 0.103 0.000 2.070 24 Y HA -0.259 4.290 4.550 -0.001 0.000 0.280 24 Y C 2.517 178.513 175.900 0.161 0.000 1.148 24 Y CA 2.404 60.603 58.100 0.165 0.000 1.125 24 Y CB -0.211 38.364 38.460 0.191 0.000 0.975 24 Y HN 0.227 nan 8.280 nan 0.000 0.492 25 M N 0.309 120.075 119.600 0.277 0.000 2.213 25 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 25 M C 1.950 178.276 176.300 0.043 0.000 1.062 25 M CA 1.647 57.026 55.300 0.132 0.000 1.105 25 M CB -0.891 31.743 32.600 0.057 0.000 1.385 25 M HN 0.282 nan 8.290 nan 0.000 0.417 26 K N -0.752 119.649 120.400 0.001 0.000 2.026 26 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 26 K C 2.143 178.710 176.600 -0.056 0.000 1.048 26 K CA 1.595 57.854 56.287 -0.046 0.000 0.929 26 K CB -0.195 32.249 32.500 -0.094 0.000 0.713 26 K HN 0.342 nan 8.250 nan 0.000 0.439 27 C N 0.165 119.412 119.300 -0.089 0.000 2.446 27 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 27 C C 2.382 177.342 174.990 -0.050 0.000 1.275 27 C CA 0.000 58.954 59.018 -0.107 0.000 1.727 27 C CB -0.865 26.788 27.740 -0.144 0.000 2.010 27 C HN 0.406 nan 8.230 nan 0.000 0.486 28 F N 1.572 121.384 119.950 -0.230 0.000 2.046 28 F HA -0.113 4.413 4.527 -0.002 0.000 0.297 28 F C 2.134 177.857 175.800 -0.127 0.000 1.123 28 F CA 1.552 59.428 58.000 -0.206 0.000 1.199 28 F CB -0.698 38.187 39.000 -0.192 0.000 0.972 28 F HN 0.021 nan 8.300 nan 0.000 0.474 29 L N 0.204 121.578 121.223 0.251 0.000 2.265 29 L HA -0.176 4.164 4.340 -0.001 0.000 0.215 29 L C 1.863 178.765 176.870 0.053 0.000 1.117 29 L CA 1.568 56.481 54.840 0.122 0.000 0.782 29 L CB -1.254 40.819 42.059 0.023 0.000 0.914 29 L HN 0.264 nan 8.230 nan 0.000 0.441 30 K N -0.770 119.640 120.400 0.017 0.000 2.417 30 K HA 0.189 4.508 4.320 -0.001 0.000 0.196 30 K C 1.207 177.787 176.600 -0.033 0.000 1.023 30 K CA 0.549 56.825 56.287 -0.020 0.000 1.122 30 K CB 0.388 32.861 32.500 -0.044 0.000 0.850 30 K HN 0.380 nan 8.250 nan 0.000 0.521 31 G N 1.182 109.962 108.800 -0.034 0.000 2.201 31 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.212 31 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.212 31 G C -0.002 174.814 174.900 -0.140 0.000 0.994 31 G CA -0.625 44.428 45.100 -0.078 0.000 0.644 31 G HN 0.131 nan 8.290 nan 0.000 0.508 32 I N 2.250 122.731 120.570 -0.149 0.000 2.329 32 I HA 0.427 4.597 4.170 -0.001 0.000 0.295 32 I C 0.268 176.184 176.117 -0.336 0.000 1.109 32 I CA -0.408 60.780 61.300 -0.187 0.000 1.297 32 I CB 0.522 38.442 38.000 -0.134 0.000 1.433 32 I HN -0.072 nan 8.210 nan 0.000 0.509 33 V N 6.791 126.490 119.914 -0.358 0.000 2.483 33 V HA 0.384 4.503 4.120 -0.001 0.000 0.297 33 V C -0.065 175.865 176.094 -0.274 0.000 1.027 33 V CA -0.741 61.267 62.300 -0.488 0.000 0.855 33 V CB 2.409 33.821 31.823 -0.685 0.000 0.995 33 V HN 0.507 nan 8.190 nan 0.000 0.424 34 E N 3.414 123.508 120.200 -0.177 0.000 2.158 34 E HA 0.440 4.790 4.350 -0.001 0.000 0.271 34 E C 0.648 177.247 176.600 -0.002 0.000 0.911 34 E CA -0.641 55.720 56.400 -0.065 0.000 0.767 34 E CB 2.465 32.156 29.700 -0.016 0.000 1.120 34 E HN 0.475 nan 8.360 nan 0.000 0.405 35 R N 1.561 122.060 120.500 -0.001 0.000 2.112 35 R HA -0.271 4.068 4.340 -0.001 0.000 0.242 35 R C 1.687 177.991 176.300 0.006 0.000 1.137 35 R CA 2.182 58.297 56.100 0.024 0.000 0.944 35 R CB 0.100 30.418 30.300 0.031 0.000 0.857 35 R HN 0.416 nan 8.270 nan 0.000 0.435 36 E N 0.011 120.217 120.200 0.011 0.000 2.012 36 E HA -0.123 4.226 4.350 -0.001 0.000 0.197 36 E C -0.908 175.725 176.600 0.056 0.000 1.007 36 E CA 1.974 58.382 56.400 0.012 0.000 0.816 36 E CB -0.833 28.886 29.700 0.033 0.000 0.762 36 E HN 0.293 nan 8.360 nan 0.000 0.451 37 P HA -0.137 nan 4.420 nan 0.000 0.220 37 P C 1.418 178.852 177.300 0.223 0.000 1.148 37 P CA 1.028 64.243 63.100 0.193 0.000 0.803 37 P CB -0.189 31.681 31.700 0.283 0.000 0.782 38 F N 2.946 122.917 119.950 0.035 0.000 2.113 38 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 38 F C 2.535 178.264 175.800 -0.119 0.000 1.103 38 F CA 1.399 59.394 58.000 -0.008 0.000 1.248 38 F CB -0.562 38.351 39.000 -0.145 0.000 0.999 38 F HN -0.198 nan 8.300 nan 0.000 0.475 39 R N 0.019 120.295 120.500 -0.372 0.000 2.189 39 R HA -0.092 4.248 4.340 -0.001 0.000 0.218 39 R C 1.826 178.057 176.300 -0.115 0.000 1.074 39 R CA 1.431 57.246 56.100 -0.475 0.000 0.991 39 R CB -0.878 29.086 30.300 -0.560 0.000 0.883 39 R HN 0.392 nan 8.270 nan 0.000 0.457 40 Q N 0.546 120.339 119.800 -0.012 0.000 2.245 40 Q HA -0.039 4.300 4.340 -0.001 0.000 0.201 40 Q C 1.963 177.987 176.000 0.040 0.000 0.955 40 Q CA 0.772 56.639 55.803 0.106 0.000 0.870 40 Q CB 0.080 28.887 28.738 0.116 0.000 0.945 40 Q HN 0.293 nan 8.270 nan 0.000 0.461 41 L N 0.321 121.516 121.223 -0.048 0.000 2.044 41 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 41 L C 1.860 178.673 176.870 -0.094 0.000 1.075 41 L CA 1.535 56.336 54.840 -0.065 0.000 0.747 41 L CB -0.389 41.651 42.059 -0.032 0.000 0.903 41 L HN 0.155 nan 8.230 nan 0.000 0.435 42 L N -0.307 120.770 121.223 -0.243 0.000 2.131 42 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 42 L C 2.645 179.502 176.870 -0.021 0.000 1.092 42 L CA 1.095 55.816 54.840 -0.198 0.000 0.759 42 L CB -0.974 40.880 42.059 -0.343 0.000 0.903 42 L HN 0.421 nan 8.230 nan 0.000 0.435 43 A N 0.066 122.922 122.820 0.060 0.000 1.930 43 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 43 A C 2.036 179.765 177.584 0.240 0.000 1.175 43 A CA 1.511 53.637 52.037 0.148 0.000 0.627 43 A CB -0.405 18.726 19.000 0.217 0.000 0.815 43 A HN 0.402 nan 8.150 nan 0.000 0.443 44 N N 0.372 119.190 118.700 0.198 0.000 2.142 44 N HA -0.065 4.675 4.740 -0.001 0.000 0.186 44 N C 1.639 177.228 175.510 0.132 0.000 1.023 44 N CA 1.311 54.488 53.050 0.210 0.000 0.852 44 N CB -0.497 38.039 38.487 0.083 0.000 0.998 44 N HN 0.504 nan 8.380 nan 0.000 0.424 45 L N -0.280 120.987 121.223 0.073 0.000 2.131 45 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 45 L C 2.278 179.248 176.870 0.166 0.000 1.092 45 L CA 0.937 55.830 54.840 0.089 0.000 0.759 45 L CB -0.545 41.599 42.059 0.141 0.000 0.903 45 L HN 0.154 nan 8.230 nan 0.000 0.435 46 Y N 0.129 120.427 120.300 -0.004 0.000 2.145 46 Y HA -0.308 4.241 4.550 -0.001 0.000 0.286 46 Y C 2.426 178.284 175.900 -0.071 0.000 1.145 46 Y CA 1.505 59.557 58.100 -0.079 0.000 1.148 46 Y CB -0.575 37.755 38.460 -0.217 0.000 0.981 46 Y HN 0.027 nan 8.280 nan 0.000 0.507 47 Y N -0.443 119.835 120.300 -0.037 0.000 2.242 47 Y HA -0.244 4.305 4.550 -0.001 0.000 0.291 47 Y C 2.615 178.391 175.900 -0.207 0.000 1.137 47 Y CA 1.438 59.458 58.100 -0.135 0.000 1.181 47 Y CB -0.417 38.034 38.460 -0.014 0.000 0.989 47 Y HN 0.223 nan 8.280 nan 0.000 0.527 48 L N -1.118 120.050 121.223 -0.092 0.000 1.994 48 L HA -0.279 4.061 4.340 -0.001 0.000 0.208 48 L C 1.949 178.603 176.870 -0.361 0.000 1.071 48 L CA 1.712 56.336 54.840 -0.360 0.000 0.745 48 L CB -0.434 41.226 42.059 -0.665 0.000 0.892 48 L HN 0.205 nan 8.230 nan 0.000 0.431 49 Y N -0.115 120.047 120.300 -0.231 0.000 2.293 49 Y HA -0.200 4.350 4.550 -0.001 0.000 0.291 49 Y C 2.878 178.690 175.900 -0.147 0.000 1.137 49 Y CA 1.446 59.449 58.100 -0.163 0.000 1.202 49 Y CB -0.515 37.868 38.460 -0.127 0.000 0.990 49 Y HN 0.221 nan 8.280 nan 0.000 0.537 50 S N -0.037 115.580 115.700 -0.138 0.000 2.353 50 S HA -0.296 4.173 4.470 -0.001 0.000 0.222 50 S C 2.375 176.931 174.600 -0.073 0.000 1.035 50 S CA 1.352 59.440 58.200 -0.188 0.000 1.025 50 S CB -0.794 62.164 63.200 -0.403 0.000 0.902 50 S HN 0.540 nan 8.310 nan 0.000 0.440 51 A N 1.064 123.839 122.820 -0.075 0.000 1.933 51 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 51 A C 2.126 179.696 177.584 -0.023 0.000 1.175 51 A CA 1.408 53.422 52.037 -0.038 0.000 0.628 51 A CB -0.674 18.301 19.000 -0.042 0.000 0.814 51 A HN 0.408 nan 8.150 nan 0.000 0.444 52 L N -0.001 121.196 121.223 -0.042 0.000 1.976 52 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 52 L C 2.119 179.045 176.870 0.093 0.000 1.071 52 L CA 2.616 57.459 54.840 0.005 0.000 0.746 52 L CB -0.903 41.127 42.059 -0.048 0.000 0.890 52 L HN 0.486 nan 8.230 nan 0.000 0.432 53 E N -0.485 119.802 120.200 0.145 0.000 2.110 53 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 53 E C 2.158 178.787 176.600 0.049 0.000 0.988 53 E CA 1.234 57.739 56.400 0.175 0.000 0.804 53 E CB -0.304 29.539 29.700 0.239 0.000 0.745 53 E HN 0.667 nan 8.360 nan 0.000 0.458 54 A N 1.064 123.901 122.820 0.028 0.000 1.898 54 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 54 A C 2.346 179.920 177.584 -0.017 0.000 1.181 54 A CA 1.583 53.617 52.037 -0.004 0.000 0.620 54 A CB -0.638 18.361 19.000 -0.001 0.000 0.819 54 A HN 0.306 nan 8.150 nan 0.000 0.442 55 A N -0.163 122.672 122.820 0.025 0.000 1.902 55 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 55 A C 2.167 179.806 177.584 0.092 0.000 1.181 55 A CA 1.451 53.547 52.037 0.098 0.000 0.623 55 A CB -0.636 18.428 19.000 0.106 0.000 0.818 55 A HN 0.463 nan 8.150 nan 0.000 0.443 56 L N -1.030 120.191 121.223 -0.003 0.000 2.012 56 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 56 L C 2.920 179.592 176.870 -0.331 0.000 1.073 56 L CA 1.669 56.434 54.840 -0.124 0.000 0.748 56 L CB -0.487 41.477 42.059 -0.157 0.000 0.891 56 L HN 0.361 nan 8.230 nan 0.000 0.431 57 R N -0.502 119.761 120.500 -0.395 0.000 2.075 57 R HA -0.197 4.142 4.340 -0.001 0.000 0.232 57 R C 2.309 178.489 176.300 -0.200 0.000 1.126 57 R CA 1.378 57.265 56.100 -0.355 0.000 0.963 57 R CB -0.301 29.870 30.300 -0.215 0.000 0.858 57 R HN 0.250 nan 8.270 nan 0.000 0.435 58 Q N 0.323 120.013 119.800 -0.184 0.000 2.170 58 Q HA -0.152 4.187 4.340 -0.001 0.000 0.203 58 Q C 0.737 176.507 176.000 -0.382 0.000 0.976 58 Q CA 1.592 57.232 55.803 -0.272 0.000 0.858 58 Q CB 0.020 28.556 28.738 -0.337 0.000 0.907 58 Q HN 0.433 nan 8.270 nan 0.000 0.433 59 H N -0.547 118.482 119.070 -0.069 0.000 2.568 59 H HA 0.273 4.829 4.556 -0.001 0.000 0.302 59 H C 0.689 175.990 175.328 -0.044 0.000 1.065 59 H CA -0.071 55.950 56.048 -0.044 0.000 1.140 59 H CB 0.329 30.075 29.762 -0.027 0.000 1.474 59 H HN 0.273 nan 8.280 nan 0.000 0.545 60 R N 0.894 121.386 120.500 -0.013 0.000 2.285 60 R HA -0.077 4.262 4.340 -0.001 0.000 0.213 60 R C 1.448 177.758 176.300 0.017 0.000 1.068 60 R CA 0.848 56.946 56.100 -0.002 0.000 1.004 60 R CB 0.182 30.467 30.300 -0.024 0.000 0.873 60 R HN 0.460 nan 8.270 nan 0.000 0.467 61 D N -0.207 120.203 120.400 0.016 0.000 2.350 61 D HA -0.156 4.484 4.640 -0.001 0.000 0.216 61 D C 0.171 176.492 176.300 0.036 0.000 0.968 61 D CA 0.554 54.566 54.000 0.020 0.000 0.894 61 D CB -0.264 40.545 40.800 0.015 0.000 0.909 61 D HN -0.021 nan 8.370 nan 0.000 0.520 62 N N 1.574 120.306 118.700 0.054 0.000 2.439 62 N HA -0.023 4.717 4.740 -0.001 0.000 0.249 62 N C 1.105 176.638 175.510 0.039 0.000 1.003 62 N CA -0.139 52.941 53.050 0.050 0.000 0.942 62 N CB 1.295 39.822 38.487 0.066 0.000 1.115 62 N HN 0.256 nan 8.380 nan 0.000 0.505 63 E N 3.940 124.156 120.200 0.027 0.000 2.219 63 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 63 E C 1.194 177.807 176.600 0.021 0.000 0.998 63 E CA 1.063 57.475 56.400 0.020 0.000 0.818 63 E CB -0.054 29.653 29.700 0.012 0.000 0.741 63 E HN 0.629 nan 8.360 nan 0.000 0.477 64 I N 0.710 121.297 120.570 0.027 0.000 2.286 64 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 64 I C 2.320 178.467 176.117 0.050 0.000 1.104 64 I CA 0.604 61.922 61.300 0.031 0.000 1.397 64 I CB -0.163 37.855 38.000 0.030 0.000 1.072 64 I HN 0.173 nan 8.210 nan 0.000 0.417 65 I N 0.098 120.704 120.570 0.061 0.000 2.252 65 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 65 I C 2.781 178.957 176.117 0.098 0.000 1.102 65 I CA 1.335 62.688 61.300 0.089 0.000 1.385 65 I CB -1.267 36.782 38.000 0.083 0.000 1.064 65 I HN 0.196 nan 8.210 nan 0.000 0.414 66 S N 0.839 116.578 115.700 0.065 0.000 2.370 66 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 66 S C 2.232 176.848 174.600 0.025 0.000 1.033 66 S CA 1.686 59.924 58.200 0.063 0.000 1.011 66 S CB -0.133 63.086 63.200 0.033 0.000 0.852 66 S HN 0.485 nan 8.310 nan 0.000 0.457 67 A N 0.657 123.477 122.820 -0.001 0.000 1.898 67 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 67 A C 2.058 179.591 177.584 -0.086 0.000 1.181 67 A CA 1.530 53.532 52.037 -0.058 0.000 0.620 67 A CB -0.682 18.303 19.000 -0.026 0.000 0.819 67 A HN 0.579 nan 8.150 nan 0.000 0.442 68 I N -1.976 118.616 120.570 0.037 0.000 3.111 68 I HA 0.047 4.216 4.170 -0.001 0.000 0.272 68 I C 0.305 176.598 176.117 0.294 0.000 1.268 68 I CA -0.080 61.307 61.300 0.144 0.000 1.467 68 I CB -0.336 37.775 38.000 0.184 0.000 1.087 68 I HN 0.353 nan 8.210 nan 0.000 0.467 69 Y N 1.174 121.478 120.300 0.007 0.000 2.436 69 Y HA 0.287 4.837 4.550 -0.001 0.000 0.343 69 Y C -1.005 174.816 175.900 -0.132 0.000 1.008 69 Y CA -0.908 57.219 58.100 0.046 0.000 1.241 69 Y CB -0.126 38.350 38.460 0.027 0.000 1.153 69 Y HN -0.028 nan 8.280 nan 0.000 0.521 70 F N 9.068 128.876 119.950 -0.236 0.000 2.443 70 F HA 0.325 4.852 4.527 -0.000 0.000 0.369 70 F C -1.462 174.049 175.800 -0.482 0.000 1.090 70 F CA -2.152 55.709 58.000 -0.233 0.000 1.129 70 F CB 1.235 40.324 39.000 0.149 0.000 1.367 70 F HN 0.447 nan 8.300 nan 0.000 0.465 71 P HA -0.249 nan 4.420 nan 0.000 0.220 71 P C 0.962 178.177 177.300 -0.141 0.000 1.144 71 P CA 1.512 64.360 63.100 -0.420 0.000 0.800 71 P CB 0.101 31.611 31.700 -0.316 0.000 0.772 72 E N 0.284 120.443 120.200 -0.068 0.000 2.338 72 E HA -0.100 4.249 4.350 -0.001 0.000 0.197 72 E C 1.856 178.426 176.600 -0.050 0.000 1.007 72 E CA 0.619 56.993 56.400 -0.042 0.000 0.849 72 E CB -0.846 28.844 29.700 -0.017 0.000 0.774 72 E HN 0.301 nan 8.360 nan 0.000 0.506 73 L N 0.851 122.011 121.223 -0.103 0.000 2.446 73 L HA 0.088 4.428 4.340 -0.001 0.000 0.219 73 L C 0.569 177.402 176.870 -0.061 0.000 1.116 73 L CA -0.195 54.596 54.840 -0.082 0.000 0.844 73 L CB -0.651 41.113 42.059 -0.491 0.000 0.970 73 L HN 0.029 nan 8.230 nan 0.000 0.457 74 N N 1.244 119.909 118.700 -0.058 0.000 2.138 74 N HA -0.110 4.629 4.740 -0.001 0.000 0.271 74 N C 0.707 176.174 175.510 -0.071 0.000 1.272 74 N CA -0.086 52.992 53.050 0.047 0.000 0.819 74 N CB 0.530 39.054 38.487 0.062 0.000 1.052 74 N HN 0.167 nan 8.380 nan 0.000 0.479 75 R N 1.611 122.050 120.500 -0.103 0.000 2.307 75 R HA 0.039 4.379 4.340 -0.001 0.000 0.200 75 R C 1.547 177.698 176.300 -0.249 0.000 0.893 75 R CA 0.306 56.175 56.100 -0.385 0.000 1.042 75 R CB -0.502 29.209 30.300 -0.982 0.000 1.059 75 R HN 0.546 nan 8.270 nan 0.000 0.530 76 T N 2.112 116.619 114.554 -0.077 0.000 2.624 76 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 76 T C 1.086 175.818 174.700 0.054 0.000 1.041 76 T CA 2.026 64.131 62.100 0.008 0.000 1.159 76 T CB -0.177 68.709 68.868 0.029 0.000 0.863 76 T HN 0.176 nan 8.240 nan 0.000 0.434 77 D N 0.806 121.212 120.400 0.010 0.000 2.097 77 D HA -0.060 4.580 4.640 -0.001 0.000 0.195 77 D C 2.327 178.577 176.300 -0.083 0.000 0.989 77 D CA 0.888 54.886 54.000 -0.002 0.000 0.827 77 D CB -0.182 40.611 40.800 -0.012 0.000 0.966 77 D HN 0.237 nan 8.370 nan 0.000 0.456 78 K N 0.572 120.882 120.400 -0.148 0.000 2.063 78 K HA -0.064 4.255 4.320 -0.001 0.000 0.208 78 K C 2.425 178.897 176.600 -0.213 0.000 1.048 78 K CA 0.369 56.533 56.287 -0.204 0.000 0.928 78 K CB -0.671 31.651 32.500 -0.297 0.000 0.713 78 K HN 0.261 nan 8.250 nan 0.000 0.442 79 L N 0.598 121.701 121.223 -0.201 0.000 2.083 79 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 79 L C 2.533 179.188 176.870 -0.357 0.000 1.083 79 L CA 1.097 55.819 54.840 -0.196 0.000 0.752 79 L CB -0.559 41.467 42.059 -0.055 0.000 0.899 79 L HN 0.119 nan 8.230 nan 0.000 0.433 80 A N -0.276 122.320 122.820 -0.373 0.000 1.933 80 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 80 A C 2.168 179.352 177.584 -0.668 0.000 1.175 80 A CA 1.631 53.199 52.037 -0.783 0.000 0.628 80 A CB -0.368 18.495 19.000 -0.229 0.000 0.814 80 A HN 0.449 nan 8.150 nan 0.000 0.444 81 E N -0.274 119.724 120.200 -0.337 0.000 2.051 81 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 81 E C 1.515 177.979 176.600 -0.227 0.000 0.991 81 E CA 1.193 57.455 56.400 -0.230 0.000 0.799 81 E CB -0.186 29.419 29.700 -0.158 0.000 0.748 81 E HN 0.518 nan 8.360 nan 0.000 0.449 82 D N 0.717 120.997 120.400 -0.199 0.000 2.117 82 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 82 D C 2.107 178.399 176.300 -0.013 0.000 0.987 82 D CA 0.810 54.780 54.000 -0.051 0.000 0.829 82 D CB -0.186 40.651 40.800 0.062 0.000 0.961 82 D HN 0.138 nan 8.370 nan 0.000 0.460 83 L N 0.580 121.642 121.223 -0.268 0.000 2.083 83 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 83 L C 2.456 179.166 176.870 -0.267 0.000 1.083 83 L CA 1.052 55.726 54.840 -0.277 0.000 0.752 83 L CB -0.583 40.993 42.059 -0.805 0.000 0.899 83 L HN 0.028 nan 8.230 nan 0.000 0.433 84 T N -1.364 112.890 114.554 -0.501 0.000 2.788 84 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 84 T C 1.655 176.343 174.700 -0.020 0.000 1.044 84 T CA 1.364 63.376 62.100 -0.146 0.000 1.139 84 T CB -0.312 68.506 68.868 -0.083 0.000 0.867 84 T HN 0.363 nan 8.240 nan 0.000 0.454 85 Y N 0.376 120.550 120.300 -0.210 0.000 2.163 85 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 85 Y C 1.970 177.684 175.900 -0.310 0.000 1.136 85 Y CA 1.288 59.209 58.100 -0.297 0.000 1.147 85 Y CB -0.194 37.972 38.460 -0.489 0.000 0.987 85 Y HN 0.196 nan 8.280 nan 0.000 0.509 86 Y N -2.268 117.949 120.300 -0.138 0.000 2.365 86 Y HA -0.092 4.457 4.550 -0.001 0.000 0.293 86 Y C 1.400 177.098 175.900 -0.336 0.000 1.119 86 Y CA 1.202 59.128 58.100 -0.291 0.000 1.203 86 Y CB -0.437 37.884 38.460 -0.232 0.000 1.026 86 Y HN 0.171 nan 8.280 nan 0.000 0.549 87 Y N -0.922 119.430 120.300 0.087 0.000 2.444 87 Y HA 0.451 5.001 4.550 -0.001 0.000 0.252 87 Y C 1.322 177.273 175.900 0.084 0.000 1.091 87 Y CA 0.217 58.378 58.100 0.102 0.000 1.276 87 Y CB 0.632 39.198 38.460 0.178 0.000 1.170 87 Y HN 0.009 nan 8.280 nan 0.000 0.517 88 G N 0.638 109.561 108.800 0.205 0.000 2.603 88 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 88 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 88 G C -2.001 173.045 174.900 0.244 0.000 1.286 88 G CA -0.511 44.679 45.100 0.150 0.000 0.871 88 G HN -0.055 nan 8.290 nan 0.000 0.568 89 P HA -0.117 nan 4.420 nan 0.000 0.218 89 P C 0.851 178.213 177.300 0.103 0.000 1.146 89 P CA 1.641 64.844 63.100 0.172 0.000 0.813 89 P CB 0.096 31.845 31.700 0.082 0.000 0.778 90 N N -0.255 118.477 118.700 0.052 0.000 2.451 90 N HA 0.021 4.760 4.740 -0.001 0.000 0.264 90 N C 1.396 176.826 175.510 -0.132 0.000 1.167 90 N CA -0.596 52.396 53.050 -0.096 0.000 0.898 90 N CB -0.440 38.010 38.487 -0.061 0.000 1.176 90 N HN 0.197 nan 8.380 nan 0.000 0.507 91 W N -0.400 120.862 121.300 -0.063 0.000 2.333 91 W HA -0.190 4.470 4.660 -0.000 0.000 0.316 91 W C 1.295 177.669 176.519 -0.241 0.000 1.215 91 W CA 0.646 57.907 57.345 -0.140 0.000 1.278 91 W CB -0.999 28.416 29.460 -0.075 0.000 1.154 91 W HN 0.279 nan 8.180 nan 0.000 0.486 92 Q N 0.944 119.926 119.800 -1.364 0.000 2.268 92 Q HA -0.310 4.029 4.340 -0.001 0.000 0.210 92 Q C 2.336 178.032 176.000 -0.507 0.000 0.988 92 Q CA 2.571 57.639 55.803 -1.225 0.000 0.883 92 Q CB -0.163 27.637 28.738 -1.563 0.000 0.911 92 Q HN 0.369 nan 8.270 nan 0.000 0.430 93 Q N -0.736 118.831 119.800 -0.389 0.000 2.396 93 Q HA 0.130 4.469 4.340 -0.001 0.000 0.209 93 Q C 1.265 177.176 176.000 -0.150 0.000 0.906 93 Q CA 0.537 56.212 55.803 -0.213 0.000 0.927 93 Q CB 0.371 29.001 28.738 -0.179 0.000 1.069 93 Q HN 0.485 nan 8.270 nan 0.000 0.523 94 I N 0.486 120.947 120.570 -0.183 0.000 2.628 94 I HA 0.045 4.215 4.170 -0.001 0.000 0.255 94 I C 1.096 177.071 176.117 -0.237 0.000 1.119 94 I CA -0.060 61.135 61.300 -0.175 0.000 1.448 94 I CB -0.103 37.794 38.000 -0.171 0.000 1.133 94 I HN 0.180 nan 8.210 nan 0.000 0.438 95 I N 0.310 120.674 120.570 -0.344 0.000 3.045 95 I HA 0.034 4.204 4.170 -0.001 0.000 0.288 95 I C -0.498 175.649 176.117 0.050 0.000 1.238 95 I CA 0.275 61.424 61.300 -0.251 0.000 1.396 95 I CB 0.311 38.210 38.000 -0.169 0.000 1.355 95 I HN 0.223 nan 8.210 nan 0.000 0.601 96 Q N 3.875 123.761 119.800 0.143 0.000 2.320 96 Q HA 0.456 4.795 4.340 -0.001 0.000 0.272 96 Q C -2.637 173.436 176.000 0.121 0.000 1.023 96 Q CA -1.781 54.097 55.803 0.124 0.000 0.855 96 Q CB 2.531 31.289 28.738 0.034 0.000 1.367 96 Q HN 0.564 nan 8.270 nan 0.000 0.406 97 P HA 0.020 nan 4.420 nan 0.000 0.279 97 P C -0.271 176.984 177.300 -0.076 0.000 1.239 97 P CA -0.124 62.875 63.100 -0.169 0.000 0.789 97 P CB 0.945 32.274 31.700 -0.618 0.000 0.933 98 T N 0.326 114.872 114.554 -0.014 0.000 2.788 98 T HA 0.189 4.538 4.350 -0.001 0.000 0.287 98 T C -1.736 172.943 174.700 -0.035 0.000 1.007 98 T CA -1.460 60.631 62.100 -0.014 0.000 1.005 98 T CB -0.462 68.408 68.868 0.003 0.000 1.012 98 T HN 0.155 nan 8.240 nan 0.000 0.530 99 P HA -0.029 nan 4.420 nan 0.000 0.215 99 P C 1.358 178.647 177.300 -0.018 0.000 1.157 99 P CA 0.986 64.067 63.100 -0.031 0.000 0.874 99 P CB -0.231 31.451 31.700 -0.031 0.000 0.790 100 C N -1.498 117.798 119.300 -0.007 0.000 2.481 100 C HA 0.190 4.650 4.460 -0.001 0.000 0.275 100 C C 2.753 177.770 174.990 0.045 0.000 1.419 100 C CA 0.624 59.652 59.018 0.016 0.000 1.773 100 C CB -1.818 25.937 27.740 0.024 0.000 1.862 100 C HN 0.227 nan 8.230 nan 0.000 0.530 101 A N 1.256 124.092 122.820 0.027 0.000 1.929 101 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 101 A C 2.163 179.754 177.584 0.011 0.000 1.176 101 A CA 1.200 53.257 52.037 0.034 0.000 0.628 101 A CB -0.328 18.677 19.000 0.009 0.000 0.816 101 A HN 0.656 nan 8.150 nan 0.000 0.444 102 K N -0.288 120.089 120.400 -0.039 0.000 2.097 102 K HA 0.002 4.322 4.320 -0.001 0.000 0.205 102 K C 1.701 178.298 176.600 -0.005 0.000 1.050 102 K CA 1.372 57.623 56.287 -0.060 0.000 0.938 102 K CB -0.320 32.133 32.500 -0.079 0.000 0.718 102 K HN 0.491 nan 8.250 nan 0.000 0.442 103 I N 0.065 120.645 120.570 0.016 0.000 2.315 103 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 103 I C 2.300 178.446 176.117 0.047 0.000 1.117 103 I CA 0.979 62.294 61.300 0.026 0.000 1.404 103 I CB -0.162 37.850 38.000 0.019 0.000 1.071 103 I HN 0.125 nan 8.210 nan 0.000 0.419 104 Y N 1.290 121.545 120.300 -0.075 0.000 2.133 104 Y HA -0.206 4.344 4.550 -0.001 0.000 0.287 104 Y C 2.481 178.312 175.900 -0.115 0.000 1.134 104 Y CA 1.298 59.332 58.100 -0.110 0.000 1.133 104 Y CB -0.680 37.711 38.460 -0.114 0.000 0.987 104 Y HN -0.129 nan 8.280 nan 0.000 0.502 105 V N 0.491 120.496 119.914 0.151 0.000 2.324 105 V HA -0.335 3.784 4.120 -0.001 0.000 0.250 105 V C 2.121 178.232 176.094 0.029 0.000 1.060 105 V CA 2.313 64.637 62.300 0.041 0.000 1.042 105 V CB -0.644 31.176 31.823 -0.006 0.000 0.650 105 V HN 0.352 nan 8.190 nan 0.000 0.450 106 D N -0.614 119.802 120.400 0.026 0.000 2.178 106 D HA -0.147 4.492 4.640 -0.001 0.000 0.202 106 D C 2.315 178.624 176.300 0.016 0.000 0.974 106 D CA 1.014 55.023 54.000 0.015 0.000 0.841 106 D CB -0.213 40.595 40.800 0.013 0.000 0.953 106 D HN 0.247 nan 8.370 nan 0.000 0.478 107 R N 0.944 121.455 120.500 0.019 0.000 2.073 107 R HA -0.032 4.308 4.340 -0.001 0.000 0.234 107 R C 2.319 178.592 176.300 -0.046 0.000 1.134 107 R CA 0.974 57.080 56.100 0.010 0.000 0.952 107 R CB -0.901 29.389 30.300 -0.017 0.000 0.850 107 R HN 0.168 nan 8.270 nan 0.000 0.433 108 L N 0.423 121.596 121.223 -0.083 0.000 2.012 108 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 108 L C 2.393 179.229 176.870 -0.056 0.000 1.073 108 L CA 1.978 56.738 54.840 -0.133 0.000 0.748 108 L CB -0.440 41.552 42.059 -0.113 0.000 0.891 108 L HN 0.220 nan 8.230 nan 0.000 0.431 109 K N -0.864 119.524 120.400 -0.021 0.000 2.147 109 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 109 K C 2.048 178.650 176.600 0.003 0.000 1.049 109 K CA 1.667 57.956 56.287 0.003 0.000 0.936 109 K CB -0.271 32.235 32.500 0.010 0.000 0.722 109 K HN 0.321 nan 8.250 nan 0.000 0.446 110 T N 2.232 116.786 114.554 -0.001 0.000 2.701 110 T HA -0.100 4.249 4.350 -0.001 0.000 0.263 110 T C 1.977 176.673 174.700 -0.008 0.000 1.040 110 T CA 1.545 63.647 62.100 0.003 0.000 1.147 110 T CB -0.259 68.618 68.868 0.015 0.000 0.865 110 T HN 0.373 nan 8.240 nan 0.000 0.426 111 I N 0.390 120.952 120.570 -0.013 0.000 2.493 111 I HA 0.088 4.258 4.170 -0.001 0.000 0.254 111 I C 2.658 178.732 176.117 -0.072 0.000 1.160 111 I CA 1.051 62.339 61.300 -0.019 0.000 1.445 111 I CB -0.657 37.352 38.000 0.014 0.000 1.086 111 I HN 0.108 nan 8.210 nan 0.000 0.433 112 A N 1.508 124.277 122.820 -0.086 0.000 1.978 112 A HA 0.015 4.334 4.320 -0.001 0.000 0.220 112 A C 2.490 179.878 177.584 -0.327 0.000 1.170 112 A CA 1.997 53.917 52.037 -0.195 0.000 0.636 112 A CB -0.707 18.273 19.000 -0.033 0.000 0.810 112 A HN 0.618 nan 8.150 nan 0.000 0.448 113 A N -0.612 122.146 122.820 -0.103 0.000 1.997 113 A HA 0.162 4.481 4.320 -0.001 0.000 0.212 113 A C 2.376 179.933 177.584 -0.045 0.000 1.178 113 A CA 1.563 53.578 52.037 -0.036 0.000 0.698 113 A CB -0.461 18.561 19.000 0.037 0.000 0.842 113 A HN 0.822 nan 8.150 nan 0.000 0.458 114 S N -0.453 115.221 115.700 -0.043 0.000 2.427 114 S HA 0.105 4.575 4.470 -0.001 0.000 0.224 114 S C 0.499 175.079 174.600 -0.034 0.000 1.047 114 S CA 0.541 58.725 58.200 -0.026 0.000 0.953 114 S CB -0.088 63.105 63.200 -0.012 0.000 0.824 114 S HN 0.481 nan 8.310 nan 0.000 0.502 115 E N 1.832 122.005 120.200 -0.046 0.000 3.284 115 E HA 0.219 4.568 4.350 -0.001 0.000 0.277 115 E C -2.420 174.148 176.600 -0.054 0.000 1.218 115 E CA -1.661 54.719 56.400 -0.034 0.000 0.925 115 E CB 1.730 31.428 29.700 -0.004 0.000 1.409 115 E HN 0.303 nan 8.360 nan 0.000 0.388 116 P HA -0.253 nan 4.420 nan 0.000 0.221 116 P C 1.057 178.332 177.300 -0.041 0.000 1.145 116 P CA 1.273 64.278 63.100 -0.159 0.000 0.795 116 P CB 0.329 31.847 31.700 -0.303 0.000 0.775 117 E N 0.473 120.669 120.200 -0.008 0.000 2.418 117 E HA -0.087 4.262 4.350 -0.001 0.000 0.197 117 E C 1.868 178.505 176.600 0.063 0.000 1.026 117 E CA 0.514 56.933 56.400 0.031 0.000 0.862 117 E CB -1.026 28.689 29.700 0.025 0.000 0.799 117 E HN 0.344 nan 8.360 nan 0.000 0.518 118 L N 0.571 121.834 121.223 0.067 0.000 2.552 118 L HA 0.052 4.392 4.340 -0.001 0.000 0.227 118 L C 2.344 179.337 176.870 0.205 0.000 1.146 118 L CA 0.125 55.036 54.840 0.119 0.000 0.858 118 L CB -0.291 41.838 42.059 0.116 0.000 0.969 118 L HN 0.093 nan 8.230 nan 0.000 0.451 119 L N -0.631 120.690 121.223 0.164 0.000 2.201 119 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 119 L C 2.365 179.397 176.870 0.270 0.000 1.105 119 L CA 0.703 55.671 54.840 0.214 0.000 0.775 119 L CB -0.214 41.923 42.059 0.130 0.000 0.913 119 L HN 0.207 nan 8.230 nan 0.000 0.440 120 I N 0.482 121.183 120.570 0.217 0.000 2.264 120 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 120 I C 2.722 178.992 176.117 0.255 0.000 1.111 120 I CA 1.552 62.995 61.300 0.238 0.000 1.382 120 I CB -0.901 37.194 38.000 0.160 0.000 1.060 120 I HN 0.147 nan 8.210 nan 0.000 0.418 121 A N -0.650 122.280 122.820 0.182 0.000 1.972 121 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 121 A C 2.199 179.807 177.584 0.040 0.000 1.169 121 A CA 1.643 53.739 52.037 0.099 0.000 0.635 121 A CB -0.871 18.127 19.000 -0.003 0.000 0.810 121 A HN 0.534 nan 8.150 nan 0.000 0.446 122 H N -1.828 117.334 119.070 0.152 0.000 2.512 122 H HA -0.022 4.533 4.556 -0.001 0.000 0.279 122 H C 2.157 177.520 175.328 0.058 0.000 0.999 122 H CA 1.125 57.223 56.048 0.083 0.000 1.283 122 H CB -0.059 29.750 29.762 0.077 0.000 1.421 122 H HN 0.561 nan 8.280 nan 0.000 0.554 123 C N 0.622 120.111 119.300 0.316 0.000 2.466 123 C HA -0.136 4.324 4.460 -0.001 0.000 0.278 123 C C 2.656 177.894 174.990 0.413 0.000 1.288 123 C CA 0.504 59.796 59.018 0.456 0.000 1.722 123 C CB -1.112 27.030 27.740 0.670 0.000 2.017 123 C HN 0.568 nan 8.230 nan 0.000 0.488 124 Y N 2.380 122.847 120.300 0.278 0.000 2.070 124 Y HA -0.235 4.314 4.550 -0.001 0.000 0.280 124 Y C 2.561 178.496 175.900 0.059 0.000 1.148 124 Y CA 2.437 60.669 58.100 0.220 0.000 1.125 124 Y CB -0.959 37.623 38.460 0.203 0.000 0.975 124 Y HN 0.256 nan 8.280 nan 0.000 0.492 125 T N 1.445 115.913 114.554 -0.144 0.000 2.684 125 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 125 T C 1.910 176.386 174.700 -0.372 0.000 1.036 125 T CA 1.648 63.479 62.100 -0.449 0.000 1.148 125 T CB -0.146 68.414 68.868 -0.513 0.000 0.863 125 T HN 0.209 nan 8.240 nan 0.000 0.436 126 R N 0.128 120.462 120.500 -0.276 0.000 2.052 126 R HA 0.088 4.428 4.340 -0.001 0.000 0.226 126 R C 2.343 178.563 176.300 -0.134 0.000 1.145 126 R CA 1.254 57.198 56.100 -0.260 0.000 0.952 126 R CB -1.137 28.871 30.300 -0.487 0.000 0.847 126 R HN 0.459 nan 8.270 nan 0.000 0.431 127 Y N 1.303 121.641 120.300 0.063 0.000 2.163 127 Y HA -0.046 4.503 4.550 -0.001 0.000 0.288 127 Y C 2.446 178.250 175.900 -0.161 0.000 1.136 127 Y CA 0.746 58.848 58.100 0.003 0.000 1.147 127 Y CB -0.849 37.590 38.460 -0.034 0.000 0.987 127 Y HN -0.080 nan 8.280 nan 0.000 0.509 128 L N -0.876 120.278 121.223 -0.114 0.000 2.191 128 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 128 L C 2.524 179.323 176.870 -0.119 0.000 1.103 128 L CA 1.202 55.928 54.840 -0.189 0.000 0.769 128 L CB -1.103 40.783 42.059 -0.289 0.000 0.908 128 L HN 0.366 nan 8.230 nan 0.000 0.438 129 G N -0.116 108.624 108.800 -0.100 0.000 2.414 129 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.215 129 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.215 129 G C 1.085 176.030 174.900 0.076 0.000 1.188 129 G CA 0.668 45.766 45.100 -0.004 0.000 0.783 129 G HN 0.291 nan 8.290 nan 0.000 0.537 130 D N 0.610 121.090 120.400 0.135 0.000 2.182 130 D HA -0.069 4.570 4.640 -0.001 0.000 0.201 130 D C 2.317 178.733 176.300 0.194 0.000 0.986 130 D CA 0.555 54.724 54.000 0.281 0.000 0.847 130 D CB -0.200 40.847 40.800 0.413 0.000 0.942 130 D HN 0.307 nan 8.370 nan 0.000 0.467 131 L N -0.192 121.011 121.223 -0.032 0.000 2.591 131 L HA 0.063 4.402 4.340 -0.001 0.000 0.228 131 L C 1.455 178.285 176.870 -0.066 0.000 1.133 131 L CA 0.121 54.854 54.840 -0.178 0.000 0.880 131 L CB 0.180 42.037 42.059 -0.337 0.000 1.033 131 L HN -0.093 nan 8.230 nan 0.000 0.450 132 S N -0.989 114.709 115.700 -0.004 0.000 3.420 132 S HA 0.196 4.665 4.470 -0.001 0.000 0.173 132 S C 1.719 176.334 174.600 0.025 0.000 0.800 132 S CA 0.283 58.487 58.200 0.006 0.000 0.963 132 S CB -0.554 62.649 63.200 0.006 0.000 1.236 132 S HN 0.259 nan 8.310 nan 0.000 0.827 133 G N 1.256 110.086 108.800 0.049 0.000 2.442 133 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.219 133 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.219 133 G C 1.370 176.253 174.900 -0.029 0.000 1.141 133 G CA 1.179 46.294 45.100 0.025 0.000 0.763 133 G HN 0.591 nan 8.290 nan 0.000 0.554 134 G N -0.035 108.783 108.800 0.029 0.000 2.450 134 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.220 134 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.220 134 G C 1.808 176.610 174.900 -0.162 0.000 1.130 134 G CA 1.046 46.147 45.100 0.000 0.000 0.760 134 G HN 0.382 nan 8.290 nan 0.000 0.557 135 Q N 0.636 120.429 119.800 -0.012 0.000 2.167 135 Q HA 0.009 4.348 4.340 -0.001 0.000 0.202 135 Q C 2.805 178.763 176.000 -0.069 0.000 0.970 135 Q CA 1.145 56.942 55.803 -0.010 0.000 0.855 135 Q CB -0.343 28.410 28.738 0.025 0.000 0.911 135 Q HN 0.455 nan 8.270 nan 0.000 0.438 136 S N 0.561 116.214 115.700 -0.078 0.000 2.425 136 S HA 0.077 4.547 4.470 -0.001 0.000 0.225 136 S C 2.037 176.578 174.600 -0.098 0.000 1.024 136 S CA 0.234 58.394 58.200 -0.067 0.000 0.951 136 S CB 0.039 63.212 63.200 -0.045 0.000 0.796 136 S HN 0.257 nan 8.310 nan 0.000 0.498 137 L N 1.635 122.743 121.223 -0.192 0.000 2.046 137 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 137 L C 2.554 179.311 176.870 -0.188 0.000 1.077 137 L CA 1.239 55.958 54.840 -0.203 0.000 0.747 137 L CB -0.488 41.305 42.059 -0.443 0.000 0.896 137 L HN 0.290 nan 8.230 nan 0.000 0.432 138 K N 0.633 120.788 120.400 -0.409 0.000 2.032 138 K HA -0.276 4.044 4.320 -0.001 0.000 0.209 138 K C 2.063 178.616 176.600 -0.077 0.000 1.048 138 K CA 1.928 58.065 56.287 -0.250 0.000 0.927 138 K CB -0.248 32.171 32.500 -0.135 0.000 0.712 138 K HN 0.275 nan 8.250 nan 0.000 0.441 139 N N 0.985 119.646 118.700 -0.064 0.000 2.104 139 N HA -0.168 4.571 4.740 -0.001 0.000 0.190 139 N C 1.767 177.256 175.510 -0.034 0.000 1.024 139 N CA 1.415 54.443 53.050 -0.035 0.000 0.853 139 N CB -0.038 38.432 38.487 -0.028 0.000 1.008 139 N HN 0.204 nan 8.380 nan 0.000 0.424 140 I N 1.562 122.123 120.570 -0.015 0.000 2.202 140 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 140 I C 2.468 178.525 176.117 -0.100 0.000 1.091 140 I CA 0.657 61.949 61.300 -0.015 0.000 1.368 140 I CB -1.118 36.944 38.000 0.103 0.000 1.058 140 I HN 0.124 nan 8.210 nan 0.000 0.410 141 I N 0.769 121.269 120.570 -0.116 0.000 2.118 141 I HA -0.339 3.830 4.170 -0.001 0.000 0.241 141 I C 2.858 178.872 176.117 -0.170 0.000 1.070 141 I CA 1.531 62.673 61.300 -0.265 0.000 1.327 141 I CB -0.468 37.392 38.000 -0.233 0.000 1.034 141 I HN 0.206 nan 8.210 nan 0.000 0.405 142 R N 0.061 120.512 120.500 -0.081 0.000 2.091 142 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 142 R C 2.545 178.810 176.300 -0.058 0.000 1.136 142 R CA 1.825 57.895 56.100 -0.050 0.000 0.959 142 R CB -0.621 29.661 30.300 -0.030 0.000 0.856 142 R HN 0.353 nan 8.270 nan 0.000 0.437 143 S N 0.486 116.147 115.700 -0.065 0.000 2.338 143 S HA -0.108 4.361 4.470 -0.001 0.000 0.218 143 S C 2.149 176.703 174.600 -0.076 0.000 1.032 143 S CA 1.165 59.330 58.200 -0.059 0.000 0.999 143 S CB -0.174 62.995 63.200 -0.052 0.000 0.905 143 S HN 0.420 nan 8.310 nan 0.000 0.439 144 A N 1.321 124.072 122.820 -0.116 0.000 1.908 144 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 144 A C 2.128 179.638 177.584 -0.123 0.000 1.181 144 A CA 1.524 53.477 52.037 -0.140 0.000 0.627 144 A CB -0.755 18.110 19.000 -0.224 0.000 0.818 144 A HN 0.599 nan 8.150 nan 0.000 0.445 145 L N -1.271 119.876 121.223 -0.127 0.000 2.591 145 L HA 0.017 4.356 4.340 -0.001 0.000 0.228 145 L C 0.178 177.042 176.870 -0.010 0.000 1.133 145 L CA -0.011 54.790 54.840 -0.064 0.000 0.880 145 L CB -0.162 41.870 42.059 -0.045 0.000 1.033 145 L HN 0.391 nan 8.230 nan 0.000 0.450 146 Q N 0.759 120.544 119.800 -0.026 0.000 2.451 146 Q HA -0.179 4.161 4.340 -0.001 0.000 0.305 146 Q C -0.308 175.699 176.000 0.011 0.000 1.345 146 Q CA 0.797 56.594 55.803 -0.010 0.000 0.854 146 Q CB -2.036 26.700 28.738 -0.004 0.000 1.162 146 Q HN 0.471 nan 8.270 nan 0.000 0.440 147 L N 1.806 123.032 121.223 0.006 0.000 2.426 147 L HA 0.260 4.600 4.340 -0.001 0.000 0.271 147 L C -1.015 175.835 176.870 -0.034 0.000 1.169 147 L CA -1.383 53.458 54.840 0.000 0.000 0.836 147 L CB -0.009 42.029 42.059 -0.034 0.000 1.112 147 L HN 0.023 nan 8.230 nan 0.000 0.465 148 P HA 0.050 nan 4.420 nan 0.000 0.275 148 P C -0.644 176.607 177.300 -0.082 0.000 1.228 148 P CA -0.551 62.522 63.100 -0.045 0.000 0.786 148 P CB 0.803 32.488 31.700 -0.024 0.000 0.927 149 E N 1.497 121.663 120.200 -0.058 0.000 2.765 149 E HA 0.168 4.518 4.350 -0.001 0.000 0.256 149 E C 1.243 177.793 176.600 -0.083 0.000 0.935 149 E CA 1.778 58.142 56.400 -0.059 0.000 0.954 149 E CB -0.874 28.802 29.700 -0.040 0.000 0.908 149 E HN 0.790 nan 8.360 nan 0.000 0.500 150 G N 3.506 112.253 108.800 -0.089 0.000 2.160 150 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 150 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 150 G C -0.188 174.610 174.900 -0.171 0.000 1.022 150 G CA 0.333 45.371 45.100 -0.104 0.000 0.741 150 G HN 0.527 nan 8.290 nan 0.000 0.508 151 E N -2.073 117.974 120.200 -0.254 0.000 2.375 151 E HA 0.493 4.842 4.350 -0.001 0.000 0.280 151 E C 0.734 176.984 176.600 -0.583 0.000 0.972 151 E CA -0.236 55.879 56.400 -0.475 0.000 0.782 151 E CB 1.398 30.698 29.700 -0.667 0.000 1.229 151 E HN 1.304 nan 8.360 nan 0.000 0.439 152 G N 1.248 109.666 108.800 -0.636 0.000 2.213 152 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.236 152 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.236 152 G C 0.539 175.560 174.900 0.202 0.000 0.991 152 G CA 0.666 45.592 45.100 -0.290 0.000 0.629 152 G HN 0.636 nan 8.290 nan 0.000 0.517 153 T N -2.855 111.755 114.554 0.093 0.000 3.487 153 T HA 0.716 5.065 4.350 -0.001 0.000 0.287 153 T C 1.681 176.441 174.700 0.100 0.000 1.004 153 T CA 1.073 63.315 62.100 0.236 0.000 0.977 153 T CB 0.726 69.750 68.868 0.261 0.000 1.180 153 T HN 1.356 nan 8.240 nan 0.000 0.490 154 A N 1.833 124.638 122.820 -0.024 0.000 1.978 154 A HA -0.016 4.304 4.320 -0.001 0.000 0.220 154 A C 2.202 179.653 177.584 -0.223 0.000 1.170 154 A CA 1.874 53.838 52.037 -0.121 0.000 0.636 154 A CB -0.675 18.236 19.000 -0.148 0.000 0.810 154 A HN 0.600 nan 8.150 nan 0.000 0.448 155 M N -0.970 118.473 119.600 -0.263 0.000 2.143 155 M HA -0.204 4.275 4.480 -0.001 0.000 0.258 155 M C 1.034 176.916 176.300 -0.697 0.000 1.071 155 M CA 1.747 56.727 55.300 -0.533 0.000 1.088 155 M CB -0.746 31.477 32.600 -0.629 0.000 1.360 155 M HN 0.412 nan 8.290 nan 0.000 0.404 156 Y N 0.105 120.355 120.300 -0.084 0.000 2.493 156 Y HA 0.396 4.946 4.550 -0.000 0.000 0.275 156 Y C -0.167 175.720 175.900 -0.023 0.000 1.183 156 Y CA -0.425 57.675 58.100 0.001 0.000 1.258 156 Y CB -0.361 38.160 38.460 0.101 0.000 1.108 156 Y HN 0.268 nan 8.280 nan 0.000 0.521 157 E N 0.488 120.603 120.200 -0.142 0.000 2.134 157 E HA 0.323 4.673 4.350 -0.001 0.000 0.278 157 E C -1.398 175.001 176.600 -0.334 0.000 0.959 157 E CA -0.604 55.735 56.400 -0.101 0.000 0.783 157 E CB 0.757 30.409 29.700 -0.080 0.000 1.095 157 E HN 0.033 nan 8.360 nan 0.000 0.399 158 F N 2.713 122.620 119.950 -0.072 0.000 2.325 158 F HA 0.169 4.696 4.527 -0.001 0.000 0.369 158 F C 1.004 176.744 175.800 -0.100 0.000 1.095 158 F CA -0.737 57.192 58.000 -0.117 0.000 1.082 158 F CB 1.031 39.929 39.000 -0.171 0.000 1.289 158 F HN 0.416 nan 8.300 nan 0.000 0.462 159 D N 0.497 120.896 120.400 -0.001 0.000 2.203 159 D HA -0.203 4.437 4.640 -0.001 0.000 0.199 159 D C 2.149 178.456 176.300 0.012 0.000 0.997 159 D CA 1.970 55.967 54.000 -0.005 0.000 0.863 159 D CB -0.063 40.718 40.800 -0.032 0.000 0.928 159 D HN 0.480 nan 8.370 nan 0.000 0.458 160 S N -0.704 115.005 115.700 0.015 0.000 2.528 160 S HA 0.063 4.532 4.470 -0.001 0.000 0.219 160 S C 1.072 175.669 174.600 -0.005 0.000 0.985 160 S CA -0.160 58.042 58.200 0.003 0.000 0.914 160 S CB 0.010 63.206 63.200 -0.006 0.000 0.776 160 S HN 0.166 nan 8.310 nan 0.000 0.526 161 L N 2.102 123.324 121.223 -0.002 0.000 2.637 161 L HA 0.401 4.741 4.340 -0.001 0.000 0.241 161 L C -1.901 174.980 176.870 0.018 0.000 1.398 161 L CA -1.610 53.216 54.840 -0.023 0.000 0.895 161 L CB 1.203 43.180 42.059 -0.137 0.000 1.183 161 L HN 0.041 nan 8.230 nan 0.000 0.497 162 P HA -0.090 nan 4.420 nan 0.000 0.220 162 P C 0.684 177.997 177.300 0.022 0.000 1.148 162 P CA 1.095 64.211 63.100 0.027 0.000 0.803 162 P CB 0.008 31.719 31.700 0.018 0.000 0.782 163 T N -5.064 109.498 114.554 0.014 0.000 2.945 163 T HA 0.426 4.776 4.350 -0.001 0.000 0.286 163 T C -2.181 172.522 174.700 0.005 0.000 1.025 163 T CA -2.252 59.855 62.100 0.011 0.000 1.039 163 T CB 1.788 70.662 68.868 0.010 0.000 1.068 163 T HN -0.276 nan 8.240 nan 0.000 0.497 164 P HA 0.033 nan 4.420 nan 0.000 0.216 164 P C 1.780 179.080 177.300 0.000 0.000 1.150 164 P CA 1.173 64.273 63.100 0.000 0.000 0.837 164 P CB -0.321 31.380 31.700 0.002 0.000 0.786 165 G N -0.283 108.520 108.800 0.005 0.000 2.402 165 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 165 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 165 G C 1.285 176.194 174.900 0.014 0.000 1.162 165 G CA 0.800 45.905 45.100 0.009 0.000 0.777 165 G HN 0.161 nan 8.290 nan 0.000 0.539 166 D N 0.608 121.016 120.400 0.014 0.000 2.092 166 D HA -0.076 4.563 4.640 -0.001 0.000 0.193 166 D C 2.697 179.012 176.300 0.026 0.000 0.994 166 D CA 0.738 54.752 54.000 0.023 0.000 0.828 166 D CB -0.232 40.575 40.800 0.012 0.000 0.963 166 D HN 0.245 nan 8.370 nan 0.000 0.450 167 R N 0.242 120.732 120.500 -0.015 0.000 2.096 167 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 167 R C 2.367 178.672 176.300 0.008 0.000 1.127 167 R CA 0.985 57.054 56.100 -0.051 0.000 0.968 167 R CB -0.132 30.109 30.300 -0.099 0.000 0.861 167 R HN 0.078 nan 8.270 nan 0.000 0.440 168 R N 1.255 121.760 120.500 0.009 0.000 2.070 168 R HA -0.157 4.183 4.340 -0.001 0.000 0.233 168 R C 2.112 178.426 176.300 0.024 0.000 1.137 168 R CA 1.756 57.863 56.100 0.013 0.000 0.945 168 R CB -0.073 30.231 30.300 0.007 0.000 0.845 168 R HN 0.243 nan 8.270 nan 0.000 0.430 169 Q N -0.898 118.921 119.800 0.032 0.000 2.167 169 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 169 Q C 1.907 177.916 176.000 0.016 0.000 0.970 169 Q CA 1.416 57.232 55.803 0.021 0.000 0.855 169 Q CB -0.141 28.612 28.738 0.025 0.000 0.911 169 Q HN 0.354 nan 8.270 nan 0.000 0.438 170 F N 1.932 121.835 119.950 -0.078 0.000 2.102 170 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 170 F C 1.926 177.664 175.800 -0.103 0.000 1.105 170 F CA 1.472 59.402 58.000 -0.116 0.000 1.239 170 F CB 0.083 38.974 39.000 -0.182 0.000 0.991 170 F HN -0.166 nan 8.300 nan 0.000 0.474 171 K N 0.154 120.597 120.400 0.071 0.000 2.103 171 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 171 K C 1.973 178.554 176.600 -0.031 0.000 1.048 171 K CA 1.912 58.209 56.287 0.016 0.000 0.930 171 K CB -0.331 32.188 32.500 0.032 0.000 0.716 171 K HN 0.438 nan 8.250 nan 0.000 0.444 172 E N 0.783 120.957 120.200 -0.044 0.000 2.038 172 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 172 E C 2.091 178.644 176.600 -0.078 0.000 1.000 172 E CA 1.750 58.127 56.400 -0.038 0.000 0.803 172 E CB -0.271 29.412 29.700 -0.030 0.000 0.750 172 E HN 0.447 nan 8.360 nan 0.000 0.448 173 I N -1.746 118.725 120.570 -0.164 0.000 2.546 173 I HA -0.190 3.980 4.170 -0.001 0.000 0.255 173 I C 2.320 178.288 176.117 -0.248 0.000 1.163 173 I CA 1.072 62.256 61.300 -0.194 0.000 1.457 173 I CB -0.387 37.477 38.000 -0.226 0.000 1.092 173 I HN 0.041 nan 8.210 nan 0.000 0.434 174 Y N 2.224 122.209 120.300 -0.525 0.000 2.224 174 Y HA -0.151 4.398 4.550 -0.001 0.000 0.289 174 Y C 2.716 178.534 175.900 -0.136 0.000 1.146 174 Y CA 1.641 59.462 58.100 -0.464 0.000 1.182 174 Y CB -0.143 37.993 38.460 -0.539 0.000 0.983 174 Y HN 0.036 nan 8.280 nan 0.000 0.524 175 R N -0.091 120.445 120.500 0.059 0.000 2.075 175 R HA -0.155 4.184 4.340 -0.001 0.000 0.232 175 R C 1.781 178.070 176.300 -0.019 0.000 1.126 175 R CA 1.465 57.605 56.100 0.067 0.000 0.963 175 R CB -0.389 29.959 30.300 0.081 0.000 0.858 175 R HN 0.423 nan 8.270 nan 0.000 0.435 176 D N 0.388 120.761 120.400 -0.046 0.000 2.117 176 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 176 D C 2.026 178.291 176.300 -0.059 0.000 0.987 176 D CA 1.145 55.118 54.000 -0.045 0.000 0.829 176 D CB -0.082 40.691 40.800 -0.045 0.000 0.961 176 D HN 0.012 nan 8.370 nan 0.000 0.460 177 V N 1.479 121.334 119.914 -0.098 0.000 2.295 177 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 177 V C 2.742 178.776 176.094 -0.099 0.000 1.049 177 V CA 1.095 63.344 62.300 -0.085 0.000 1.024 177 V CB -0.519 31.264 31.823 -0.068 0.000 0.648 177 V HN 0.186 nan 8.190 nan 0.000 0.447 178 L N 0.342 121.478 121.223 -0.146 0.000 2.013 178 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 178 L C 2.382 179.227 176.870 -0.041 0.000 1.073 178 L CA 1.689 56.479 54.840 -0.083 0.000 0.753 178 L CB -0.709 41.328 42.059 -0.037 0.000 0.890 178 L HN 0.403 nan 8.230 nan 0.000 0.432 179 N N -0.603 118.076 118.700 -0.035 0.000 2.459 179 N HA -0.117 4.622 4.740 -0.001 0.000 0.181 179 N C 1.991 177.488 175.510 -0.022 0.000 1.046 179 N CA 1.360 54.396 53.050 -0.023 0.000 0.904 179 N CB -0.111 38.365 38.487 -0.018 0.000 0.964 179 N HN 0.388 nan 8.380 nan 0.000 0.444 180 S N -0.020 115.665 115.700 -0.026 0.000 2.470 180 S HA 0.081 4.550 4.470 -0.001 0.000 0.225 180 S C 0.848 175.440 174.600 -0.015 0.000 1.006 180 S CA -0.212 57.976 58.200 -0.019 0.000 0.934 180 S CB -0.297 62.891 63.200 -0.019 0.000 0.778 180 S HN 0.131 nan 8.310 nan 0.000 0.517 181 L N 3.462 124.676 121.223 -0.016 0.000 2.513 181 L HA 0.216 4.555 4.340 -0.001 0.000 0.272 181 L C -1.949 174.918 176.870 -0.005 0.000 1.187 181 L CA -1.286 53.549 54.840 -0.007 0.000 0.895 181 L CB -0.191 41.867 42.059 -0.002 0.000 1.147 181 L HN 0.152 nan 8.230 nan 0.000 0.483 182 P HA 0.172 nan 4.420 nan 0.000 0.241 182 P C -0.792 176.508 177.300 0.000 0.000 1.760 182 P CA 0.187 63.286 63.100 -0.001 0.000 1.081 182 P CB -0.059 31.641 31.700 -0.000 0.000 1.975 183 L N 1.903 123.126 121.223 -0.001 0.000 2.334 183 L HA 0.436 4.776 4.340 -0.001 0.000 0.273 183 L C 0.741 177.609 176.870 -0.002 0.000 1.013 183 L CA -1.103 53.737 54.840 0.001 0.000 0.816 183 L CB 1.475 43.535 42.059 0.002 0.000 1.278 183 L HN 0.088 nan 8.230 nan 0.000 0.431 184 D N -0.958 119.441 120.400 -0.002 0.000 2.432 184 D HA 0.067 4.706 4.640 -0.001 0.000 0.258 184 D C 0.738 177.035 176.300 -0.005 0.000 1.146 184 D CA -0.694 53.304 54.000 -0.004 0.000 1.015 184 D CB 0.814 41.613 40.800 -0.003 0.000 1.107 184 D HN 0.658 nan 8.370 nan 0.000 0.529 185 E N -0.293 119.903 120.200 -0.006 0.000 2.130 185 E HA -0.298 4.051 4.350 -0.001 0.000 0.196 185 E C 1.862 178.459 176.600 -0.005 0.000 0.998 185 E CA 1.389 57.784 56.400 -0.008 0.000 0.806 185 E CB -0.273 29.421 29.700 -0.009 0.000 0.738 185 E HN 0.543 nan 8.360 nan 0.000 0.459 186 A N 0.087 122.905 122.820 -0.003 0.000 1.898 186 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 186 A C 2.372 179.957 177.584 0.002 0.000 1.181 186 A CA 1.881 53.917 52.037 -0.001 0.000 0.620 186 A CB -0.784 18.215 19.000 -0.001 0.000 0.819 186 A HN 0.338 nan 8.150 nan 0.000 0.442 187 T N 0.245 114.800 114.554 0.002 0.000 2.821 187 T HA -0.025 4.324 4.350 -0.001 0.000 0.267 187 T C 1.783 176.487 174.700 0.006 0.000 1.046 187 T CA 1.287 63.391 62.100 0.006 0.000 1.139 187 T CB -0.358 68.514 68.868 0.007 0.000 0.871 187 T HN 0.405 nan 8.240 nan 0.000 0.454 188 I N 1.705 122.275 120.570 0.001 0.000 2.208 188 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 188 I C 2.420 178.536 176.117 -0.001 0.000 1.097 188 I CA 1.005 62.303 61.300 -0.004 0.000 1.363 188 I CB -0.351 37.643 38.000 -0.010 0.000 1.051 188 I HN 0.204 nan 8.210 nan 0.000 0.413 189 N N 0.868 119.569 118.700 0.002 0.000 2.166 189 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 189 N C 1.877 177.395 175.510 0.013 0.000 1.019 189 N CA 1.115 54.169 53.050 0.007 0.000 0.856 189 N CB -0.244 38.247 38.487 0.006 0.000 0.993 189 N HN 0.389 nan 8.380 nan 0.000 0.426 190 R N 0.280 120.788 120.500 0.012 0.000 2.115 190 R HA 0.068 4.408 4.340 -0.001 0.000 0.226 190 R C 1.913 178.230 176.300 0.029 0.000 1.100 190 R CA 0.517 56.628 56.100 0.018 0.000 0.980 190 R CB -0.041 30.269 30.300 0.016 0.000 0.875 190 R HN 0.184 nan 8.270 nan 0.000 0.445 191 I N 0.466 121.050 120.570 0.024 0.000 2.202 191 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 191 I C 2.401 178.530 176.117 0.021 0.000 1.091 191 I CA 1.243 62.559 61.300 0.027 0.000 1.368 191 I CB -0.939 37.069 38.000 0.012 0.000 1.058 191 I HN -0.066 nan 8.210 nan 0.000 0.410 192 V N 0.854 120.774 119.914 0.011 0.000 2.343 192 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 192 V C 2.579 178.708 176.094 0.058 0.000 1.051 192 V CA 1.897 64.210 62.300 0.021 0.000 1.036 192 V CB -0.676 31.159 31.823 0.020 0.000 0.654 192 V HN 0.453 nan 8.190 nan 0.000 0.451 193 E N 0.032 120.262 120.200 0.051 0.000 2.077 193 E HA -0.300 4.050 4.350 -0.001 0.000 0.193 193 E C 2.200 178.856 176.600 0.094 0.000 0.989 193 E CA 1.531 57.968 56.400 0.060 0.000 0.800 193 E CB -0.017 29.703 29.700 0.032 0.000 0.746 193 E HN 0.615 nan 8.360 nan 0.000 0.452 194 E N 0.292 120.544 120.200 0.087 0.000 2.153 194 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 194 E C 1.607 178.235 176.600 0.046 0.000 0.988 194 E CA 1.249 57.720 56.400 0.119 0.000 0.811 194 E CB -0.200 29.568 29.700 0.113 0.000 0.746 194 E HN 0.334 nan 8.360 nan 0.000 0.466 195 A N 0.336 123.188 122.820 0.054 0.000 1.898 195 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 195 A C 2.007 179.750 177.584 0.266 0.000 1.181 195 A CA 1.684 53.779 52.037 0.098 0.000 0.620 195 A CB -0.726 18.384 19.000 0.184 0.000 0.819 195 A HN 0.373 nan 8.150 nan 0.000 0.442 196 N N -1.868 116.987 118.700 0.259 0.000 2.188 196 N HA -0.168 4.571 4.740 -0.001 0.000 0.184 196 N C 1.671 177.347 175.510 0.276 0.000 1.018 196 N CA 1.473 54.693 53.050 0.282 0.000 0.858 196 N CB -0.293 38.286 38.487 0.153 0.000 0.989 196 N HN 0.572 nan 8.380 nan 0.000 0.426 197 Y N 1.610 121.945 120.300 0.058 0.000 2.181 197 Y HA -0.048 4.502 4.550 -0.001 0.000 0.288 197 Y C 2.194 178.065 175.900 -0.048 0.000 1.146 197 Y CA 1.015 59.120 58.100 0.007 0.000 1.164 197 Y CB -0.724 37.732 38.460 -0.007 0.000 0.982 197 Y HN 0.047 nan 8.280 nan 0.000 0.515 198 A N -0.367 122.326 122.820 -0.211 0.000 1.908 198 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 198 A C 2.207 179.634 177.584 -0.262 0.000 1.181 198 A CA 1.736 53.522 52.037 -0.419 0.000 0.627 198 A CB -1.486 17.175 19.000 -0.565 0.000 0.818 198 A HN 0.494 nan 8.150 nan 0.000 0.445 199 F N -0.136 119.748 119.950 -0.110 0.000 2.102 199 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 199 F C 3.035 178.792 175.800 -0.072 0.000 1.105 199 F CA 1.737 59.708 58.000 -0.049 0.000 1.239 199 F CB -0.340 38.659 39.000 -0.002 0.000 0.991 199 F HN 0.265 nan 8.300 nan 0.000 0.474 200 S N 0.371 116.150 115.700 0.131 0.000 2.359 200 S HA -0.202 4.268 4.470 -0.001 0.000 0.224 200 S C 2.104 176.667 174.600 -0.062 0.000 1.035 200 S CA 1.377 59.610 58.200 0.054 0.000 1.018 200 S CB -0.534 62.734 63.200 0.114 0.000 0.876 200 S HN 0.300 nan 8.310 nan 0.000 0.448 201 L N 1.494 122.544 121.223 -0.288 0.000 2.083 201 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 201 L C 2.531 179.339 176.870 -0.104 0.000 1.083 201 L CA 1.149 55.760 54.840 -0.382 0.000 0.752 201 L CB -0.581 40.902 42.059 -0.960 0.000 0.899 201 L HN 0.374 nan 8.230 nan 0.000 0.433 202 N N -0.113 118.576 118.700 -0.019 0.000 2.244 202 N HA -0.134 4.605 4.740 -0.001 0.000 0.183 202 N C 1.944 177.494 175.510 0.067 0.000 1.016 202 N CA 0.935 54.050 53.050 0.108 0.000 0.866 202 N CB 0.005 38.538 38.487 0.077 0.000 0.980 202 N HN 0.342 nan 8.380 nan 0.000 0.430 203 R N 0.914 121.451 120.500 0.061 0.000 2.066 203 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 203 R C 1.690 178.036 176.300 0.076 0.000 1.131 203 R CA 0.908 57.046 56.100 0.063 0.000 0.955 203 R CB 0.027 30.362 30.300 0.058 0.000 0.851 203 R HN 0.166 nan 8.270 nan 0.000 0.432 204 E N 0.288 120.534 120.200 0.077 0.000 2.106 204 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 204 E C 2.116 178.775 176.600 0.099 0.000 0.984 204 E CA 0.838 57.310 56.400 0.120 0.000 0.806 204 E CB -0.216 29.532 29.700 0.080 0.000 0.750 204 E HN 0.125 nan 8.360 nan 0.000 0.458 205 V N 1.271 121.224 119.914 0.065 0.000 2.407 205 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 205 V C 2.364 178.442 176.094 -0.027 0.000 1.055 205 V CA 1.651 63.971 62.300 0.034 0.000 1.049 205 V CB -0.481 31.372 31.823 0.051 0.000 0.662 205 V HN 0.263 nan 8.190 nan 0.000 0.455 206 M N -1.160 118.406 119.600 -0.057 0.000 2.319 206 M HA -0.128 4.352 4.480 -0.001 0.000 0.265 206 M C 2.174 178.471 176.300 -0.005 0.000 1.068 206 M CA 1.503 56.669 55.300 -0.224 0.000 1.118 206 M CB -0.608 31.859 32.600 -0.222 0.000 1.395 206 M HN 0.485 nan 8.290 nan 0.000 0.435 207 H N 0.422 119.488 119.070 -0.006 0.000 2.387 207 H HA -0.164 4.391 4.556 -0.001 0.000 0.299 207 H C 1.113 176.471 175.328 0.050 0.000 1.090 207 H CA 1.034 57.116 56.048 0.057 0.000 1.332 207 H CB 0.315 30.109 29.762 0.054 0.000 1.386 207 H HN 0.272 nan 8.280 nan 0.000 0.516 208 D N 0.460 120.886 120.400 0.043 0.000 2.263 208 D HA -0.103 4.536 4.640 -0.001 0.000 0.208 208 D C 1.817 178.133 176.300 0.027 0.000 0.971 208 D CA 0.747 54.727 54.000 -0.032 0.000 0.867 208 D CB 0.073 40.858 40.800 -0.025 0.000 0.929 208 D HN 0.481 nan 8.370 nan 0.000 0.492 209 L N 0.004 121.266 121.223 0.065 0.000 2.607 209 L HA 0.165 4.504 4.340 -0.001 0.000 0.228 209 L C 2.085 179.118 176.870 0.271 0.000 1.123 209 L CA -0.020 54.901 54.840 0.135 0.000 0.890 209 L CB 0.004 42.117 42.059 0.090 0.000 1.103 209 L HN -0.088 nan 8.230 nan 0.000 0.468 210 E N 1.211 121.590 120.200 0.299 0.000 2.070 210 E HA -0.268 4.081 4.350 -0.001 0.000 0.197 210 E C 1.307 178.009 176.600 0.170 0.000 1.004 210 E CA 1.799 58.413 56.400 0.357 0.000 0.805 210 E CB 0.223 30.166 29.700 0.406 0.000 0.744 210 E HN 0.415 nan 8.360 nan 0.000 0.451 211 D N 0.315 120.761 120.400 0.077 0.000 2.178 211 D HA -0.153 4.486 4.640 -0.001 0.000 0.201 211 D C 2.090 178.392 176.300 0.003 0.000 0.980 211 D CA 0.713 54.701 54.000 -0.021 0.000 0.842 211 D CB -0.166 40.622 40.800 -0.021 0.000 0.948 211 D HN 0.291 nan 8.370 nan 0.000 0.472 212 L N 0.427 121.690 121.223 0.067 0.000 2.083 212 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 212 L C 2.352 179.268 176.870 0.077 0.000 1.083 212 L CA 0.495 55.378 54.840 0.072 0.000 0.752 212 L CB -0.227 41.895 42.059 0.105 0.000 0.899 212 L HN 0.047 nan 8.230 nan 0.000 0.433 213 I N 0.282 120.927 120.570 0.126 0.000 2.202 213 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 213 I C 2.572 178.753 176.117 0.108 0.000 1.091 213 I CA 1.490 62.872 61.300 0.135 0.000 1.368 213 I CB -0.962 37.173 38.000 0.225 0.000 1.058 213 I HN 0.333 nan 8.210 nan 0.000 0.410 214 K N 1.139 121.532 120.400 -0.012 0.000 2.097 214 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 214 K C 2.077 178.635 176.600 -0.070 0.000 1.049 214 K CA 1.517 57.691 56.287 -0.189 0.000 0.933 214 K CB 0.066 32.161 32.500 -0.674 0.000 0.717 214 K HN 0.254 nan 8.250 nan 0.000 0.442 215 A N 0.624 123.417 122.820 -0.044 0.000 1.968 215 A HA 0.021 4.341 4.320 -0.001 0.000 0.217 215 A C 2.160 179.750 177.584 0.009 0.000 1.169 215 A CA 1.454 53.481 52.037 -0.017 0.000 0.638 215 A CB -0.385 18.609 19.000 -0.010 0.000 0.812 215 A HN 0.443 nan 8.150 nan 0.000 0.446 216 A N 0.030 122.863 122.820 0.022 0.000 2.021 216 A HA 0.198 4.517 4.320 -0.001 0.000 0.216 216 A C 1.872 179.475 177.584 0.031 0.000 1.163 216 A CA 1.216 53.268 52.037 0.024 0.000 0.676 216 A CB -0.460 18.553 19.000 0.023 0.000 0.818 216 A HN 0.954 nan 8.150 nan 0.000 0.453 217 I N -5.416 115.185 120.570 0.051 0.000 4.227 217 I HA 0.555 4.724 4.170 -0.001 0.000 0.334 217 I C 0.749 176.916 176.117 0.082 0.000 1.341 217 I CA 0.195 61.533 61.300 0.063 0.000 1.123 217 I CB 0.255 38.299 38.000 0.074 0.000 1.097 217 I HN 0.357 nan 8.210 nan 0.000 0.399 218 G N 1.950 110.795 108.800 0.074 0.000 2.690 218 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.686 218 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.686 218 G C -0.075 174.894 174.900 0.116 0.000 1.277 218 G CA -0.037 45.112 45.100 0.082 0.000 0.799 218 G HN 0.389 nan 8.290 nan 0.000 0.613 219 E N -0.395 119.862 120.200 0.094 0.000 2.208 219 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 219 E C 1.855 178.571 176.600 0.194 0.000 0.988 219 E CA 1.246 57.713 56.400 0.111 0.000 0.828 219 E CB 0.068 29.803 29.700 0.058 0.000 0.763 219 E HN 0.692 nan 8.360 nan 0.000 0.478 220 H N 0.754 119.878 119.070 0.090 0.000 2.261 220 H HA -0.058 4.497 4.556 -0.001 0.000 0.301 220 H C 2.005 177.387 175.328 0.090 0.000 1.067 220 H CA 2.347 58.441 56.048 0.077 0.000 1.297 220 H CB -0.392 29.398 29.762 0.048 0.000 1.377 220 H HN -0.080 nan 8.280 nan 0.000 0.492 221 T N 0.499 115.035 114.554 -0.030 0.000 2.803 221 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 221 T C 1.763 176.444 174.700 -0.032 0.000 1.052 221 T CA 1.399 63.444 62.100 -0.092 0.000 1.136 221 T CB -0.611 68.279 68.868 0.037 0.000 0.864 221 T HN 0.320 nan 8.240 nan 0.000 0.467 222 F N 2.293 122.204 119.950 -0.064 0.000 2.113 222 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 222 F C 2.013 177.782 175.800 -0.051 0.000 1.103 222 F CA 1.295 59.271 58.000 -0.039 0.000 1.248 222 F CB -0.265 38.733 39.000 -0.003 0.000 0.999 222 F HN 0.024 nan 8.300 nan 0.000 0.475 223 D N 0.653 121.151 120.400 0.163 0.000 2.123 223 D HA -0.192 4.447 4.640 -0.001 0.000 0.196 223 D C 2.450 178.690 176.300 -0.099 0.000 0.992 223 D CA 1.678 55.711 54.000 0.054 0.000 0.833 223 D CB -0.521 40.327 40.800 0.080 0.000 0.954 223 D HN 0.340 nan 8.370 nan 0.000 0.455 224 L N 0.237 121.364 121.223 -0.162 0.000 2.056 224 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 224 L C 2.565 179.336 176.870 -0.165 0.000 1.078 224 L CA 0.613 55.348 54.840 -0.175 0.000 0.749 224 L CB -0.365 41.542 42.059 -0.252 0.000 0.901 224 L HN 0.020 nan 8.230 nan 0.000 0.433 225 L N -0.373 120.732 121.223 -0.197 0.000 2.275 225 L HA -0.113 4.226 4.340 -0.001 0.000 0.215 225 L C 2.118 178.845 176.870 -0.239 0.000 1.119 225 L CA 1.466 56.187 54.840 -0.198 0.000 0.790 225 L CB -0.592 41.348 42.059 -0.199 0.000 0.919 225 L HN 0.459 nan 8.230 nan 0.000 0.443 226 T N -4.858 109.507 114.554 -0.316 0.000 3.085 226 T HA 0.067 4.416 4.350 -0.001 0.000 0.264 226 T C 1.615 176.211 174.700 -0.173 0.000 1.019 226 T CA -0.404 61.516 62.100 -0.300 0.000 0.910 226 T CB 0.230 68.785 68.868 -0.521 0.000 1.059 226 T HN 0.139 nan 8.240 nan 0.000 0.542 227 R N 1.154 121.575 120.500 -0.131 0.000 2.075 227 R HA 0.084 4.423 4.340 -0.001 0.000 0.232 227 R C 0.626 176.890 176.300 -0.060 0.000 1.126 227 R CA 0.942 56.995 56.100 -0.077 0.000 0.963 227 R CB 0.047 30.311 30.300 -0.061 0.000 0.858 227 R HN 0.487 nan 8.270 nan 0.000 0.435 228 Q N 0.556 120.318 119.800 -0.063 0.000 2.226 228 Q HA 0.179 4.518 4.340 -0.001 0.000 0.256 228 Q C -1.214 174.757 176.000 -0.050 0.000 0.962 228 Q CA -0.853 54.921 55.803 -0.048 0.000 0.887 228 Q CB 1.790 30.503 28.738 -0.042 0.000 1.282 228 Q HN 0.099 nan 8.270 nan 0.000 0.449 229 D N 1.127 121.504 120.400 -0.039 0.000 2.225 229 D HA 0.285 4.924 4.640 -0.001 0.000 0.249 229 D C -0.308 175.973 176.300 -0.032 0.000 1.052 229 D CA -0.237 53.740 54.000 -0.037 0.000 0.909 229 D CB 1.020 41.801 40.800 -0.032 0.000 1.186 229 D HN 0.189 nan 8.370 nan 0.000 0.431 230 R N 1.487 121.969 120.500 -0.030 0.000 2.643 230 R HA 0.503 4.843 4.340 -0.001 0.000 0.272 230 R C -2.253 174.037 176.300 -0.017 0.000 0.995 230 R CA -1.660 54.426 56.100 -0.023 0.000 1.032 230 R CB 0.719 31.006 30.300 -0.021 0.000 1.126 230 R HN 0.169 nan 8.270 nan 0.000 0.505 231 P HA 0.057 nan 4.420 nan 0.000 0.275 231 P C -0.272 177.029 177.300 0.002 0.000 1.227 231 P CA -0.173 62.922 63.100 -0.009 0.000 0.781 231 P CB 0.710 32.404 31.700 -0.009 0.000 0.906 232 G N 1.297 110.100 108.800 0.005 0.000 2.432 232 G HA2 0.047 4.006 3.960 -0.001 0.000 0.239 232 G HA3 0.047 4.006 3.960 -0.001 0.000 0.239 232 G C 0.902 175.828 174.900 0.044 0.000 1.291 232 G CA -0.204 44.920 45.100 0.039 0.000 0.863 232 G HN 0.403 nan 8.290 nan 0.000 0.560 233 S N 0.216 115.975 115.700 0.098 0.000 2.489 233 S HA -0.083 4.386 4.470 -0.001 0.000 0.228 233 S C 2.325 176.895 174.600 -0.050 0.000 0.995 233 S CA 1.256 59.484 58.200 0.046 0.000 0.934 233 S CB 0.092 63.359 63.200 0.111 0.000 0.771 233 S HN 0.910 nan 8.310 nan 0.000 0.522 234 T N -1.030 113.449 114.554 -0.124 0.000 3.085 234 T HA 0.333 4.682 4.350 -0.001 0.000 0.264 234 T C 0.231 174.871 174.700 -0.100 0.000 1.019 234 T CA -0.349 61.639 62.100 -0.186 0.000 0.910 234 T CB 0.231 68.866 68.868 -0.388 0.000 1.059 234 T HN 0.169 nan 8.240 nan 0.000 0.542 244 I N 1.620 122.190 120.570 0.001 0.000 2.306 244 I HA 0.229 4.399 4.170 -0.001 0.000 0.288 244 I C 0.332 176.449 176.117 -0.000 0.000 1.036 244 I CA -0.220 61.083 61.300 0.004 0.000 1.221 244 I CB 1.533 39.534 38.000 0.002 0.000 1.385 244 I HN 0.257 nan 8.210 nan 0.000 0.472 245 T N 6.305 120.859 114.554 0.001 0.000 2.869 245 T HA 0.138 4.487 4.350 -0.001 0.000 0.295 245 T C 0.775 175.471 174.700 -0.007 0.000 0.987 245 T CA -0.361 61.737 62.100 -0.004 0.000 1.109 245 T CB 2.087 70.953 68.868 -0.004 0.000 0.932 245 T HN 0.387 nan 8.240 nan 0.000 0.518 246 L N 3.129 124.345 121.223 -0.010 0.000 2.202 246 L HA 0.453 4.793 4.340 -0.001 0.000 0.205 246 L C 0.453 177.314 176.870 -0.016 0.000 1.083 246 L CA 1.292 56.123 54.840 -0.015 0.000 0.790 246 L CB -0.181 41.868 42.059 -0.016 0.000 0.942 246 L HN 0.855 nan 8.230 nan 0.000 0.452 247 M N -3.329 116.263 119.600 -0.013 0.000 2.956 247 M HA 0.395 4.874 4.480 -0.001 0.000 0.272 247 M C -1.639 174.654 176.300 -0.011 0.000 1.132 247 M CA -0.895 54.397 55.300 -0.013 0.000 0.805 247 M CB 1.652 34.243 32.600 -0.015 0.000 1.639 247 M HN -0.410 nan 8.290 nan 0.000 0.520 248 V N 1.874 121.782 119.914 -0.010 0.000 2.347 248 V HA 0.698 4.818 4.120 -0.001 0.000 0.280 248 V C 0.793 176.883 176.094 -0.008 0.000 1.021 248 V CA -0.112 62.183 62.300 -0.008 0.000 0.847 248 V CB 0.852 32.670 31.823 -0.008 0.000 0.990 248 V HN 0.962 nan 8.190 nan 0.000 0.444 249 G N 3.580 112.376 108.800 -0.007 0.000 2.651 249 G HA2 0.330 4.290 3.960 -0.001 0.000 0.260 249 G HA3 0.330 4.290 3.960 -0.001 0.000 0.260 249 G C 0.079 174.976 174.900 -0.005 0.000 1.216 249 G CA -0.439 44.657 45.100 -0.006 0.000 0.913 249 G HN 0.725 nan 8.290 nan 0.000 0.535 250 E N 0.000 120.197 120.200 -0.005 0.000 2.725 250 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 250 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 250 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440