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 3m1j_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.319 175.328 -0.016 0.000 0.993 4 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 4 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 5 W N 1.855 123.279 121.300 0.206 0.000 2.170 5 W HA 0.483 5.152 4.660 0.015 0.000 0.342 5 W C -0.455 176.032 176.519 -0.052 0.000 1.294 5 W CA 0.449 57.823 57.345 0.047 0.000 1.246 5 W CB -0.237 29.114 29.460 -0.182 0.000 1.156 5 W HN 0.676 nan 8.180 nan 0.000 0.572 6 G N 1.836 110.739 108.800 0.172 0.000 2.793 6 G HA2 0.406 4.350 3.960 -0.027 0.000 0.248 6 G HA3 0.406 4.350 3.960 -0.027 0.000 0.248 6 G C -1.557 173.290 174.900 -0.089 0.000 1.198 6 G CA -0.662 44.334 45.100 -0.173 0.000 0.865 6 G HN 0.490 nan 8.290 nan 0.000 0.534 7 Y N 0.527 120.808 120.300 -0.031 0.000 2.527 7 Y HA 0.415 4.941 4.550 -0.040 0.000 0.247 7 Y C 1.693 177.509 175.900 -0.140 0.000 1.138 7 Y CA -0.159 57.917 58.100 -0.040 0.000 1.228 7 Y CB 1.025 39.451 38.460 -0.057 0.000 1.252 7 Y HN 0.641 nan 8.280 nan 0.000 0.531 8 G N 0.361 109.129 108.800 -0.054 0.000 2.621 8 G HA2 0.050 3.994 3.960 -0.027 0.000 0.271 8 G HA3 0.050 3.994 3.960 -0.027 0.000 0.271 8 G C 0.902 175.721 174.900 -0.135 0.000 1.236 8 G CA -0.314 44.737 45.100 -0.081 0.000 0.958 8 G HN 0.214 nan 8.290 nan 0.000 0.512 9 K N -1.217 119.043 120.400 -0.232 0.000 2.113 9 K HA -0.171 4.133 4.320 -0.027 0.000 0.208 9 K C 1.906 178.261 176.600 -0.408 0.000 1.047 9 K CA 1.971 58.033 56.287 -0.374 0.000 0.928 9 K CB -0.155 31.982 32.500 -0.606 0.000 0.716 9 K HN 0.690 nan 8.250 nan 0.000 0.446 10 H N -1.590 117.384 119.070 -0.160 0.000 2.648 10 H HA 0.116 4.654 4.556 -0.029 0.000 0.265 10 H C 0.341 175.222 175.328 -0.744 0.000 0.961 10 H CA 0.581 56.396 56.048 -0.389 0.000 1.185 10 H CB 0.399 30.043 29.762 -0.198 0.000 1.449 10 H HN 0.374 nan 8.280 nan 0.000 0.523 11 N N -0.151 118.354 118.700 -0.324 0.000 2.240 11 N HA 0.111 4.835 4.740 -0.027 0.000 0.240 11 N C 0.565 176.148 175.510 0.121 0.000 1.277 11 N CA 0.149 53.120 53.050 -0.132 0.000 0.873 11 N CB 0.070 38.547 38.487 -0.017 0.000 1.222 11 N HN 0.167 nan 8.380 nan 0.000 0.507 12 G N 1.089 109.891 108.800 0.003 0.000 2.535 12 G HA2 0.339 4.283 3.960 -0.027 0.000 0.282 12 G HA3 0.339 4.283 3.960 -0.027 0.000 0.282 12 G C -1.526 172.966 174.900 -0.679 0.000 1.350 12 G CA -1.294 43.723 45.100 -0.138 0.000 1.039 12 G HN -0.095 nan 8.290 nan 0.000 0.509 13 P HA -0.136 nan 4.420 nan 0.000 0.217 13 P C 1.574 178.414 177.300 -0.766 0.000 1.148 13 P CA 1.100 63.154 63.100 -1.744 0.000 0.834 13 P CB 0.254 31.303 31.700 -1.086 0.000 0.783 14 E N -1.868 118.091 120.200 -0.403 0.000 2.338 14 E HA -0.154 4.180 4.350 -0.027 0.000 0.197 14 E C 1.653 178.180 176.600 -0.122 0.000 1.007 14 E CA 0.977 57.247 56.400 -0.217 0.000 0.849 14 E CB -0.565 29.008 29.700 -0.211 0.000 0.774 14 E HN 0.559 nan 8.360 nan 0.000 0.506 15 H N -2.216 116.820 119.070 -0.057 0.000 2.654 15 H HA 0.007 4.548 4.556 -0.024 0.000 0.264 15 H C 1.339 176.776 175.328 0.182 0.000 0.954 15 H CA -0.016 56.075 56.048 0.071 0.000 1.199 15 H CB 0.192 30.001 29.762 0.078 0.000 1.446 15 H HN 0.203 nan 8.280 nan 0.000 0.516 16 W N 1.942 123.350 121.300 0.179 0.000 2.350 16 W HA -0.157 4.488 4.660 -0.025 0.000 0.289 16 W C 2.418 179.042 176.519 0.175 0.000 1.215 16 W CA 1.422 58.876 57.345 0.181 0.000 1.236 16 W CB -1.249 28.256 29.460 0.076 0.000 1.130 16 W HN 0.573 nan 8.180 nan 0.000 0.541 17 H N -0.704 118.542 119.070 0.293 0.000 2.489 17 H HA -0.044 4.496 4.556 -0.026 0.000 0.295 17 H C 1.835 177.224 175.328 0.102 0.000 1.082 17 H CA 1.888 58.041 56.048 0.175 0.000 1.295 17 H CB -0.573 29.241 29.762 0.087 0.000 1.380 17 H HN 0.034 nan 8.280 nan 0.000 0.548 18 K N 0.109 120.200 120.400 -0.514 0.000 2.025 18 K HA -0.108 4.196 4.320 -0.027 0.000 0.207 18 K C 1.329 177.783 176.600 -0.243 0.000 1.049 18 K CA 1.524 57.577 56.287 -0.392 0.000 0.933 18 K CB 0.106 32.399 32.500 -0.345 0.000 0.714 18 K HN 0.345 nan 8.250 nan 0.000 0.438 19 D N -0.628 119.598 120.400 -0.290 0.000 2.271 19 D HA 0.009 4.633 4.640 -0.027 0.000 0.206 19 D C -0.210 175.589 176.300 -0.835 0.000 0.967 19 D CA 0.797 54.426 54.000 -0.620 0.000 0.867 19 D CB 0.347 40.605 40.800 -0.902 0.000 0.960 19 D HN 0.045 nan 8.370 nan 0.000 0.509 20 F N 0.525 120.466 119.950 -0.014 0.000 2.550 20 F HA 0.289 4.798 4.527 -0.029 0.000 0.348 20 F C -1.666 174.161 175.800 0.045 0.000 1.219 20 F CA -2.036 55.960 58.000 -0.007 0.000 1.203 20 F CB 1.666 40.629 39.000 -0.062 0.000 1.436 20 F HN -0.219 nan 8.300 nan 0.000 0.541 21 P HA -0.215 nan 4.420 nan 0.000 0.220 21 P C 1.900 179.286 177.300 0.143 0.000 1.144 21 P CA 1.115 64.296 63.100 0.136 0.000 0.800 21 P CB 0.561 32.307 31.700 0.076 0.000 0.772 22 I N 0.179 120.833 120.570 0.141 0.000 2.850 22 I HA -0.146 4.008 4.170 -0.027 0.000 0.266 22 I C 2.122 178.313 176.117 0.123 0.000 1.257 22 I CA 0.485 61.853 61.300 0.113 0.000 1.465 22 I CB -0.949 37.107 38.000 0.095 0.000 1.091 22 I HN -0.139 nan 8.210 nan 0.000 0.467 23 A N -0.216 122.707 122.820 0.172 0.000 2.024 23 A HA -0.213 4.091 4.320 -0.027 0.000 0.220 23 A C 2.051 179.705 177.584 0.118 0.000 1.164 23 A CA 1.530 53.675 52.037 0.180 0.000 0.643 23 A CB -0.481 18.689 19.000 0.283 0.000 0.806 23 A HN 0.493 nan 8.150 nan 0.000 0.451 24 K N -0.165 120.291 120.400 0.094 0.000 2.576 24 K HA 0.253 4.557 4.320 -0.027 0.000 0.209 24 K C 0.927 177.552 176.600 0.042 0.000 1.049 24 K CA 0.071 56.382 56.287 0.039 0.000 1.140 24 K CB 0.566 33.066 32.500 0.001 0.000 0.871 24 K HN 0.397 nan 8.250 nan 0.000 0.479 25 G N 0.758 109.595 108.800 0.061 0.000 2.525 25 G HA2 -0.027 3.917 3.960 -0.027 0.000 0.276 25 G HA3 -0.027 3.917 3.960 -0.027 0.000 0.276 25 G C 0.514 175.446 174.900 0.054 0.000 1.388 25 G CA -0.301 44.834 45.100 0.057 0.000 1.050 25 G HN 0.091 nan 8.290 nan 0.000 0.520 26 E N -0.612 119.622 120.200 0.057 0.000 2.447 26 E HA 0.009 4.343 4.350 -0.027 0.000 0.195 26 E C 1.287 177.934 176.600 0.079 0.000 1.028 26 E CA 0.259 56.693 56.400 0.057 0.000 0.876 26 E CB 0.364 30.094 29.700 0.050 0.000 0.885 26 E HN 0.635 nan 8.360 nan 0.000 0.500 27 R N 0.429 120.988 120.500 0.100 0.000 2.718 27 R HA 0.271 4.595 4.340 -0.027 0.000 0.307 27 R C -0.140 176.267 176.300 0.178 0.000 1.244 27 R CA -0.410 55.779 56.100 0.147 0.000 1.348 27 R CB 0.321 30.711 30.300 0.149 0.000 1.304 27 R HN -0.235 nan 8.270 nan 0.000 0.663 28 Q N 0.903 120.791 119.800 0.147 0.000 2.306 28 Q HA 0.391 4.715 4.340 -0.027 0.000 0.241 28 Q C -0.456 175.646 176.000 0.170 0.000 0.948 28 Q CA -0.095 55.797 55.803 0.148 0.000 0.886 28 Q CB 2.097 30.895 28.738 0.100 0.000 1.227 28 Q HN 0.342 nan 8.270 nan 0.000 0.457 29 S N 2.059 117.862 115.700 0.171 0.000 2.599 29 S HA 0.657 5.111 4.470 -0.027 0.000 0.294 29 S C -2.356 172.237 174.600 -0.012 0.000 1.094 29 S CA -1.117 57.131 58.200 0.081 0.000 0.931 29 S CB 2.126 65.422 63.200 0.160 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.524 nan 4.420 nan 0.000 0.293 30 P C -0.964 176.141 177.300 -0.325 0.000 1.304 30 P CA -0.466 62.279 63.100 -0.591 0.000 0.767 30 P CB 0.613 31.779 31.700 -0.891 0.000 1.247 31 V N -4.264 115.439 119.914 -0.352 0.000 3.102 31 V HA 0.554 4.658 4.120 -0.027 0.000 0.312 31 V C -0.733 175.273 176.094 -0.146 0.000 1.135 31 V CA -1.107 61.052 62.300 -0.235 0.000 1.022 31 V CB 1.432 33.021 31.823 -0.389 0.000 1.056 31 V HN 0.409 nan 8.190 nan 0.000 0.436 32 D N 1.005 121.325 120.400 -0.134 0.000 2.351 32 D HA 0.393 5.017 4.640 -0.027 0.000 0.251 32 D C -0.266 175.928 176.300 -0.176 0.000 1.137 32 D CA -0.034 53.898 54.000 -0.114 0.000 0.879 32 D CB 0.765 41.508 40.800 -0.096 0.000 1.181 32 D HN 0.624 nan 8.370 nan 0.000 0.448 33 I N 3.380 123.824 120.570 -0.210 0.000 2.281 33 I HA 0.119 4.273 4.170 -0.027 0.000 0.293 33 I C 0.023 175.930 176.117 -0.350 0.000 1.085 33 I CA -0.401 60.676 61.300 -0.372 0.000 1.257 33 I CB 0.781 38.390 38.000 -0.653 0.000 1.430 33 I HN 0.394 nan 8.210 nan 0.000 0.489 34 D N 4.380 124.633 120.400 -0.245 0.000 2.393 34 D HA 0.042 4.666 4.640 -0.027 0.000 0.232 34 D C 1.603 177.807 176.300 -0.159 0.000 1.192 34 D CA -0.167 53.743 54.000 -0.150 0.000 0.882 34 D CB 0.971 41.728 40.800 -0.072 0.000 1.038 34 D HN 0.655 nan 8.370 nan 0.000 0.499 35 T N 1.048 115.488 114.554 -0.190 0.000 2.849 35 T HA -0.231 4.103 4.350 -0.027 0.000 0.270 35 T C 1.343 175.937 174.700 -0.176 0.000 1.066 35 T CA 1.039 63.041 62.100 -0.164 0.000 1.130 35 T CB -0.206 68.585 68.868 -0.128 0.000 0.864 35 T HN 0.508 nan 8.240 nan 0.000 0.481 36 H N 0.288 119.375 119.070 0.028 0.000 2.539 36 H HA 0.234 4.774 4.556 -0.027 0.000 0.267 36 H C 1.475 176.813 175.328 0.016 0.000 0.982 36 H CA 0.989 57.056 56.048 0.032 0.000 1.146 36 H CB 0.273 30.047 29.762 0.020 0.000 1.382 36 H HN 0.476 nan 8.280 nan 0.000 0.577 37 T N -0.383 114.215 114.554 0.074 0.000 2.990 37 T HA 0.244 4.578 4.350 -0.027 0.000 0.249 37 T C 1.178 175.894 174.700 0.027 0.000 1.039 37 T CA 0.114 62.238 62.100 0.041 0.000 1.036 37 T CB 0.369 69.244 68.868 0.011 0.000 0.994 37 T HN 0.288 nan 8.240 nan 0.000 0.489 38 A N 1.971 124.803 122.820 0.020 0.000 2.425 38 A HA 0.498 4.802 4.320 -0.027 0.000 0.249 38 A C 0.180 177.796 177.584 0.053 0.000 1.084 38 A CA -0.065 52.004 52.037 0.053 0.000 0.781 38 A CB 0.231 19.301 19.000 0.116 0.000 1.019 38 A HN 0.274 nan 8.150 nan 0.000 0.490 39 K N 1.734 122.158 120.400 0.040 0.000 2.270 39 K HA 0.335 4.639 4.320 -0.027 0.000 0.255 39 K C -1.027 175.565 176.600 -0.014 0.000 0.936 39 K CA -0.615 55.684 56.287 0.021 0.000 0.809 39 K CB 1.048 33.557 32.500 0.015 0.000 1.131 39 K HN 0.727 nan 8.250 nan 0.000 0.427 40 Y N 3.004 123.218 120.300 -0.142 0.000 2.717 40 Y HA -0.054 4.480 4.550 -0.027 0.000 0.330 40 Y C -0.315 175.517 175.900 -0.113 0.000 1.217 40 Y CA 0.371 58.355 58.100 -0.194 0.000 1.506 40 Y CB 0.599 38.949 38.460 -0.184 0.000 1.268 40 Y HN 0.527 nan 8.280 nan 0.000 0.561 41 D N 8.516 128.441 120.400 -0.791 0.000 2.441 41 D HA 0.283 4.907 4.640 -0.027 0.000 0.231 41 D C -2.156 173.611 176.300 -0.888 0.000 1.073 41 D CA -2.595 51.021 54.000 -0.640 0.000 0.850 41 D CB 1.838 42.465 40.800 -0.288 0.000 1.062 41 D HN 0.350 nan 8.370 nan 0.000 0.524 42 P HA -0.054 nan 4.420 nan 0.000 0.226 42 P C 1.082 178.259 177.300 -0.205 0.000 1.153 42 P CA 0.585 63.413 63.100 -0.453 0.000 0.777 42 P CB 0.203 31.792 31.700 -0.185 0.000 0.794 43 S N -1.394 114.198 115.700 -0.181 0.000 2.603 43 S HA 0.050 4.504 4.470 -0.027 0.000 0.220 43 S C 0.698 175.261 174.600 -0.062 0.000 0.967 43 S CA -0.127 58.019 58.200 -0.090 0.000 0.920 43 S CB -1.132 62.028 63.200 -0.068 0.000 0.773 43 S HN 0.020 nan 8.310 nan 0.000 0.529 44 L N 2.224 123.397 121.223 -0.084 0.000 2.360 44 L HA 0.324 4.648 4.340 -0.027 0.000 0.276 44 L C 0.429 177.308 176.870 0.016 0.000 1.121 44 L CA -0.379 54.455 54.840 -0.010 0.000 0.845 44 L CB 0.604 42.668 42.059 0.008 0.000 1.143 44 L HN 0.106 nan 8.230 nan 0.000 0.452 45 K N 3.905 124.325 120.400 0.034 0.000 2.138 45 K HA 0.301 4.605 4.320 -0.027 0.000 0.251 45 K C -2.248 174.386 176.600 0.058 0.000 1.015 45 K CA -1.467 54.838 56.287 0.030 0.000 0.917 45 K CB 0.269 32.777 32.500 0.012 0.000 1.021 45 K HN 0.283 nan 8.250 nan 0.000 0.485 46 P HA -0.053 nan 4.420 nan 0.000 0.266 46 P C -0.704 176.617 177.300 0.035 0.000 1.195 46 P CA -0.016 63.114 63.100 0.051 0.000 0.768 46 P CB 0.438 32.150 31.700 0.021 0.000 0.838 47 L N 2.383 123.642 121.223 0.060 0.000 2.367 47 L HA 0.196 4.520 4.340 -0.027 0.000 0.275 47 L C 0.368 177.187 176.870 -0.084 0.000 1.129 47 L CA 0.250 55.067 54.840 -0.038 0.000 0.839 47 L CB 0.619 42.653 42.059 -0.042 0.000 1.133 47 L HN 0.364 nan 8.230 nan 0.000 0.453 48 S N 4.211 119.831 115.700 -0.133 0.000 2.594 48 S HA 0.446 4.900 4.470 -0.027 0.000 0.322 48 S C -0.735 173.734 174.600 -0.218 0.000 1.085 48 S CA -0.626 57.488 58.200 -0.142 0.000 1.116 48 S CB 0.867 64.004 63.200 -0.105 0.000 0.979 48 S HN 0.350 nan 8.310 nan 0.000 0.465 49 V N 5.236 124.988 119.914 -0.270 0.000 2.311 49 V HA 0.433 4.537 4.120 -0.027 0.000 0.275 49 V C -0.066 175.775 176.094 -0.420 0.000 1.022 49 V CA -0.552 61.474 62.300 -0.457 0.000 0.830 49 V CB 1.154 32.645 31.823 -0.552 0.000 1.012 49 V HN 0.858 nan 8.190 nan 0.000 0.452 50 S N 4.765 120.270 115.700 -0.325 0.000 2.475 50 S HA 0.453 4.907 4.470 -0.027 0.000 0.249 50 S C 0.103 174.742 174.600 0.064 0.000 1.298 50 S CA -0.421 57.704 58.200 -0.125 0.000 1.125 50 S CB 0.033 63.200 63.200 -0.056 0.000 1.054 50 S HN 0.747 nan 8.310 nan 0.000 0.484 51 Y N 1.151 121.430 120.300 -0.035 0.000 2.555 51 Y HA 0.026 4.562 4.550 -0.024 0.000 0.259 51 Y C 1.785 177.676 175.900 -0.015 0.000 1.179 51 Y CA -0.712 57.369 58.100 -0.033 0.000 1.230 51 Y CB 0.365 38.800 38.460 -0.041 0.000 1.146 51 Y HN 0.559 nan 8.280 nan 0.000 0.526 52 D N 0.199 120.674 120.400 0.124 0.000 2.123 52 D HA -0.220 4.404 4.640 -0.027 0.000 0.196 52 D C 0.986 177.327 176.300 0.067 0.000 0.992 52 D CA 1.340 55.382 54.000 0.070 0.000 0.833 52 D CB -0.175 40.647 40.800 0.036 0.000 0.954 52 D HN 0.359 nan 8.370 nan 0.000 0.455 53 Q N 0.392 120.236 119.800 0.074 0.000 2.204 53 Q HA 0.406 4.729 4.340 -0.027 0.000 0.209 53 Q C 0.313 176.367 176.000 0.090 0.000 0.861 53 Q CA -0.184 55.659 55.803 0.067 0.000 0.971 53 Q CB 0.682 29.452 28.738 0.053 0.000 1.095 53 Q HN 0.301 nan 8.270 nan 0.000 0.486 54 A N 1.530 124.414 122.820 0.106 0.000 2.567 54 A HA 0.176 4.480 4.320 -0.027 0.000 0.240 54 A C 0.098 177.826 177.584 0.239 0.000 1.053 54 A CA 0.553 52.677 52.037 0.146 0.000 0.755 54 A CB 0.103 19.152 19.000 0.082 0.000 0.978 54 A HN 0.121 nan 8.150 nan 0.000 0.507 55 T N 2.906 117.651 114.554 0.319 0.000 3.060 55 T HA 0.420 4.754 4.350 -0.027 0.000 0.367 55 T C 0.305 175.144 174.700 0.232 0.000 1.229 55 T CA -0.008 62.231 62.100 0.232 0.000 1.104 55 T CB 0.263 69.217 68.868 0.143 0.000 1.083 55 T HN 0.922 nan 8.240 nan 0.000 0.524 56 S N 3.068 118.793 115.700 0.043 0.000 2.580 56 S HA 0.491 4.945 4.470 -0.027 0.000 0.274 56 S C 0.876 175.366 174.600 -0.183 0.000 1.329 56 S CA -0.784 57.161 58.200 -0.424 0.000 1.036 56 S CB 0.882 63.815 63.200 -0.446 0.000 0.919 56 S HN 0.558 nan 8.310 nan 0.000 0.515 57 L N 0.887 121.988 121.223 -0.203 0.000 2.588 57 L HA 0.419 4.743 4.340 -0.027 0.000 0.194 57 L C 0.952 177.794 176.870 -0.048 0.000 1.070 57 L CA -0.135 54.654 54.840 -0.085 0.000 0.852 57 L CB -0.038 41.984 42.059 -0.061 0.000 1.199 57 L HN 0.891 nan 8.230 nan 0.000 0.486 58 R N -0.604 119.854 120.500 -0.069 0.000 2.741 58 R HA 0.555 4.879 4.340 -0.027 0.000 0.274 58 R C -1.579 174.639 176.300 -0.136 0.000 1.029 58 R CA -0.747 55.336 56.100 -0.028 0.000 0.880 58 R CB 1.737 32.009 30.300 -0.046 0.000 1.264 58 R HN -0.052 nan 8.270 nan 0.000 0.465 59 I N 1.550 122.004 120.570 -0.194 0.000 2.465 59 I HA 0.507 4.661 4.170 -0.027 0.000 0.291 59 I C -1.634 174.354 176.117 -0.214 0.000 1.014 59 I CA -1.466 59.632 61.300 -0.337 0.000 1.093 59 I CB 1.909 39.488 38.000 -0.701 0.000 1.267 59 I HN 0.639 nan 8.210 nan 0.000 0.431 60 L N 8.270 129.400 121.223 -0.155 0.000 2.381 60 L HA 0.518 4.842 4.340 -0.027 0.000 0.274 60 L C -0.976 175.856 176.870 -0.064 0.000 0.988 60 L CA -0.268 54.508 54.840 -0.108 0.000 0.824 60 L CB 1.548 43.548 42.059 -0.098 0.000 1.263 60 L HN 0.582 nan 8.230 nan 0.000 0.410 61 N N 3.016 121.677 118.700 -0.065 0.000 2.401 61 N HA 0.100 4.824 4.740 -0.027 0.000 0.255 61 N C -0.078 175.385 175.510 -0.079 0.000 1.110 61 N CA -0.075 52.954 53.050 -0.035 0.000 0.949 61 N CB 0.597 39.063 38.487 -0.035 0.000 1.110 61 N HN 0.785 nan 8.380 nan 0.000 0.490 62 N N 2.990 121.599 118.700 -0.152 0.000 2.235 62 N HA 0.157 4.881 4.740 -0.027 0.000 0.209 62 N C 1.012 176.385 175.510 -0.227 0.000 1.122 62 N CA 0.236 53.154 53.050 -0.221 0.000 0.845 62 N CB 0.057 38.351 38.487 -0.321 0.000 1.004 62 N HN 0.621 nan 8.380 nan 0.000 0.499 63 G N 0.479 109.213 108.800 -0.110 0.000 2.176 63 G HA2 -0.341 3.603 3.960 -0.027 0.000 0.253 63 G HA3 -0.341 3.603 3.960 -0.027 0.000 0.253 63 G C 0.674 175.697 174.900 0.206 0.000 0.979 63 G CA 0.692 45.813 45.100 0.035 0.000 0.641 63 G HN 0.738 nan 8.290 nan 0.000 0.530 64 H N -1.967 117.207 119.070 0.173 0.000 3.207 64 H HA 0.715 5.270 4.556 -0.002 0.000 0.237 64 H C 0.941 176.426 175.328 0.263 0.000 0.959 64 H CA 1.007 57.259 56.048 0.341 0.000 1.091 64 H CB 0.198 30.084 29.762 0.207 0.000 1.447 64 H HN 1.286 nan 8.280 nan 0.000 0.477 65 A N 1.178 123.962 122.820 -0.060 0.000 2.593 65 A HA 0.541 4.845 4.320 -0.027 0.000 0.304 65 A C -1.849 175.750 177.584 0.025 0.000 1.233 65 A CA -0.612 51.416 52.037 -0.014 0.000 0.661 65 A CB 0.676 19.641 19.000 -0.058 0.000 1.338 65 A HN 0.235 nan 8.150 nan 0.000 0.495 66 F N -0.096 119.903 119.950 0.081 0.000 2.495 66 F HA 0.728 5.225 4.527 -0.049 0.000 0.327 66 F C -0.587 175.190 175.800 -0.039 0.000 1.103 66 F CA -0.940 57.026 58.000 -0.057 0.000 0.949 66 F CB 1.133 40.045 39.000 -0.147 0.000 1.142 66 F HN 0.460 nan 8.300 nan 0.000 0.457 67 N N 2.126 120.839 118.700 0.022 0.000 2.408 67 N HA 0.520 5.244 4.740 -0.027 0.000 0.280 67 N C -1.500 173.891 175.510 -0.198 0.000 1.002 67 N CA -0.956 52.050 53.050 -0.073 0.000 0.907 67 N CB 2.430 40.869 38.487 -0.080 0.000 1.161 67 N HN 0.438 nan 8.380 nan 0.000 0.488 68 V N 2.539 122.181 119.914 -0.452 0.000 2.364 68 V HA 0.153 4.257 4.120 -0.027 0.000 0.272 68 V C 0.007 175.812 176.094 -0.481 0.000 1.036 68 V CA -0.338 61.561 62.300 -0.667 0.000 0.880 68 V CB 0.662 31.722 31.823 -1.272 0.000 0.991 68 V HN 0.670 nan 8.190 nan 0.000 0.460 69 E N 4.242 124.223 120.200 -0.366 0.000 2.214 69 E HA 0.644 4.978 4.350 -0.027 0.000 0.274 69 E C -1.304 175.099 176.600 -0.328 0.000 0.977 69 E CA -0.387 55.900 56.400 -0.189 0.000 0.827 69 E CB 1.773 31.404 29.700 -0.117 0.000 1.130 69 E HN 0.494 nan 8.360 nan 0.000 0.394 70 F N 0.494 120.438 119.950 -0.010 0.000 2.561 70 F HA 0.192 4.704 4.527 -0.025 0.000 0.321 70 F C 0.273 176.101 175.800 0.047 0.000 1.065 70 F CA -1.054 56.964 58.000 0.030 0.000 0.934 70 F CB 1.330 40.345 39.000 0.026 0.000 1.215 70 F HN 0.299 nan 8.300 nan 0.000 0.471 71 D N 1.859 122.398 120.400 0.231 0.000 2.338 71 D HA 0.057 4.681 4.640 -0.027 0.000 0.255 71 D C -0.025 176.397 176.300 0.204 0.000 1.237 71 D CA 0.069 54.172 54.000 0.172 0.000 0.883 71 D CB 0.525 41.399 40.800 0.124 0.000 1.087 71 D HN 0.575 nan 8.370 nan 0.000 0.485 72 D N 0.873 121.411 120.400 0.230 0.000 2.501 72 D HA -0.065 4.559 4.640 -0.027 0.000 0.226 72 D C 0.966 177.449 176.300 0.305 0.000 1.198 72 D CA -0.196 53.975 54.000 0.284 0.000 0.830 72 D CB -0.270 40.819 40.800 0.482 0.000 1.014 72 D HN 0.186 nan 8.370 nan 0.000 0.496 73 S N -1.157 114.667 115.700 0.208 0.000 2.561 73 S HA 0.029 4.483 4.470 -0.027 0.000 0.225 73 S C 0.728 175.412 174.600 0.140 0.000 0.977 73 S CA 0.028 58.334 58.200 0.178 0.000 0.926 73 S CB -0.079 63.194 63.200 0.121 0.000 0.769 73 S HN 0.276 nan 8.310 nan 0.000 0.533 74 Q N 0.132 120.001 119.800 0.115 0.000 2.495 74 Q HA 0.365 4.689 4.340 -0.027 0.000 0.287 74 Q C -1.843 174.179 176.000 0.038 0.000 1.078 74 Q CA -0.958 54.888 55.803 0.071 0.000 0.793 74 Q CB 1.257 30.030 28.738 0.058 0.000 1.459 74 Q HN 0.063 nan 8.270 nan 0.000 0.422 75 D N 1.760 122.164 120.400 0.007 0.000 2.348 75 D HA 0.091 4.715 4.640 -0.027 0.000 0.259 75 D C -0.154 176.147 176.300 0.002 0.000 1.296 75 D CA 0.729 54.714 54.000 -0.024 0.000 0.931 75 D CB 0.643 41.421 40.800 -0.037 0.000 1.067 75 D HN 0.355 nan 8.370 nan 0.000 0.503 76 K N 0.912 121.319 120.400 0.011 0.000 3.248 76 K HA 0.404 4.708 4.320 -0.027 0.000 0.255 76 K C 0.153 176.783 176.600 0.050 0.000 1.395 76 K CA -0.464 55.845 56.287 0.037 0.000 1.139 76 K CB 0.080 32.615 32.500 0.059 0.000 2.091 76 K HN 0.182 nan 8.250 nan 0.000 0.408 77 A N 2.671 125.522 122.820 0.053 0.000 2.444 77 A HA 0.366 4.670 4.320 -0.027 0.000 0.287 77 A C -0.080 177.595 177.584 0.151 0.000 1.195 77 A CA -0.179 51.927 52.037 0.115 0.000 0.858 77 A CB -0.893 18.028 19.000 -0.132 0.000 1.117 77 A HN 0.244 nan 8.150 nan 0.000 0.521 78 V N 1.391 121.412 119.914 0.179 0.000 2.914 78 V HA 0.757 4.861 4.120 -0.027 0.000 0.314 78 V C -0.489 175.611 176.094 0.010 0.000 1.084 78 V CA -1.091 61.263 62.300 0.091 0.000 0.963 78 V CB 1.906 33.723 31.823 -0.009 0.000 1.025 78 V HN 0.680 nan 8.190 nan 0.000 0.432 79 L N 3.625 124.792 121.223 -0.094 0.000 2.333 79 L HA 0.744 5.068 4.340 -0.027 0.000 0.280 79 L C -0.330 176.435 176.870 -0.174 0.000 1.004 79 L CA -0.404 54.262 54.840 -0.291 0.000 0.820 79 L CB 1.680 43.318 42.059 -0.702 0.000 1.247 79 L HN 1.118 nan 8.230 nan 0.000 0.416 80 K N 2.673 122.971 120.400 -0.170 0.000 2.466 80 K HA 0.871 5.175 4.320 -0.027 0.000 0.277 80 K C -0.099 176.424 176.600 -0.127 0.000 1.039 80 K CA -0.284 55.941 56.287 -0.103 0.000 0.904 80 K CB 1.696 34.167 32.500 -0.049 0.000 1.506 80 K HN 0.629 nan 8.250 nan 0.000 0.441 81 G N -0.552 108.198 108.800 -0.082 0.000 2.642 81 G HA2 0.154 4.098 3.960 -0.027 0.000 0.231 81 G HA3 0.154 4.098 3.960 -0.027 0.000 0.231 81 G C 0.602 175.449 174.900 -0.087 0.000 1.338 81 G CA 0.352 45.412 45.100 -0.066 0.000 0.883 81 G HN 1.790 nan 8.290 nan 0.000 0.570 82 G N -0.772 108.012 108.800 -0.027 0.000 2.611 82 G HA2 -0.073 3.871 3.960 -0.027 0.000 0.301 82 G HA3 -0.073 3.871 3.960 -0.027 0.000 0.301 82 G C -0.338 174.572 174.900 0.017 0.000 1.233 82 G CA 1.740 46.858 45.100 0.030 0.000 0.993 82 G HN 1.591 nan 8.290 nan 0.000 0.553 83 P HA 0.254 nan 4.420 nan 0.000 0.249 83 P C 0.648 177.920 177.300 -0.048 0.000 1.229 83 P CA 0.353 63.447 63.100 -0.009 0.000 0.788 83 P CB 0.016 31.718 31.700 0.003 0.000 1.072 84 L N 0.555 121.722 121.223 -0.093 0.000 2.350 84 L HA 0.347 4.671 4.340 -0.027 0.000 0.275 84 L C 0.221 177.112 176.870 0.034 0.000 1.099 84 L CA -0.475 54.325 54.840 -0.067 0.000 0.808 84 L CB 0.477 42.419 42.059 -0.195 0.000 1.149 84 L HN -0.266 nan 8.230 nan 0.000 0.442 85 D N 2.394 122.860 120.400 0.110 0.000 2.280 85 D HA 0.547 5.170 4.640 -0.027 0.000 0.236 85 D C 0.554 176.910 176.300 0.093 0.000 1.082 85 D CA 0.510 54.555 54.000 0.075 0.000 0.834 85 D CB 1.826 42.656 40.800 0.050 0.000 1.100 85 D HN 0.768 nan 8.370 nan 0.000 0.486 86 G N 2.422 111.239 108.800 0.029 0.000 2.542 86 G HA2 -0.173 3.771 3.960 -0.027 0.000 0.235 86 G HA3 -0.173 3.771 3.960 -0.027 0.000 0.235 86 G C -0.527 174.376 174.900 0.004 0.000 1.286 86 G CA -0.497 44.586 45.100 -0.029 0.000 0.904 86 G HN 0.527 nan 8.290 nan 0.000 0.577 87 T N 0.519 115.011 114.554 -0.104 0.000 2.824 87 T HA 0.633 4.967 4.350 -0.027 0.000 0.282 87 T C -1.148 173.425 174.700 -0.211 0.000 0.993 87 T CA -0.107 61.943 62.100 -0.083 0.000 0.967 87 T CB 1.483 70.278 68.868 -0.122 0.000 0.960 87 T HN 0.526 nan 8.240 nan 0.000 0.441 88 Y N 1.423 121.610 120.300 -0.188 0.000 2.350 88 Y HA 0.489 5.023 4.550 -0.028 0.000 0.338 88 Y C 0.759 176.531 175.900 -0.213 0.000 0.961 88 Y CA -1.129 56.851 58.100 -0.200 0.000 1.100 88 Y CB 1.534 39.908 38.460 -0.144 0.000 1.179 88 Y HN 0.293 nan 8.280 nan 0.000 0.454 89 R N 2.733 123.022 120.500 -0.352 0.000 2.265 89 R HA 0.306 4.630 4.340 -0.027 0.000 0.319 89 R C -0.955 175.236 176.300 -0.182 0.000 1.006 89 R CA -1.087 54.785 56.100 -0.381 0.000 0.880 89 R CB 1.114 30.911 30.300 -0.838 0.000 1.077 89 R HN 0.547 nan 8.270 nan 0.000 0.454 90 L N 4.667 125.866 121.223 -0.039 0.000 2.513 90 L HA 0.008 4.332 4.340 -0.027 0.000 0.272 90 L C 0.606 177.403 176.870 -0.120 0.000 1.187 90 L CA 0.966 55.624 54.840 -0.302 0.000 0.895 90 L CB 0.349 42.084 42.059 -0.540 0.000 1.147 90 L HN 0.785 nan 8.230 nan 0.000 0.483 91 I N 2.526 123.093 120.570 -0.005 0.000 3.565 91 I HA 0.156 4.310 4.170 -0.027 0.000 0.287 91 I C -0.226 176.015 176.117 0.207 0.000 1.193 91 I CA 0.053 61.470 61.300 0.195 0.000 1.402 91 I CB 0.313 38.503 38.000 0.317 0.000 1.284 91 I HN 0.893 nan 8.210 nan 0.000 0.454 92 Q N 0.321 120.210 119.800 0.149 0.000 2.578 92 Q HA 0.396 4.720 4.340 -0.027 0.000 0.284 92 Q C -1.198 174.934 176.000 0.220 0.000 0.960 92 Q CA -0.814 55.117 55.803 0.212 0.000 0.809 92 Q CB 1.408 30.190 28.738 0.074 0.000 1.462 92 Q HN 0.165 nan 8.270 nan 0.000 0.392 93 F N -1.230 118.849 119.950 0.215 0.000 2.611 93 F HA 0.936 5.452 4.527 -0.020 0.000 0.324 93 F C -0.635 175.180 175.800 0.026 0.000 1.061 93 F CA -0.630 57.393 58.000 0.039 0.000 0.954 93 F CB 1.913 40.891 39.000 -0.037 0.000 1.301 93 F HN 0.890 nan 8.300 nan 0.000 0.482 94 H N -1.030 118.116 119.070 0.127 0.000 2.918 94 H HA 0.588 5.131 4.556 -0.021 0.000 0.303 94 H C -2.325 172.831 175.328 -0.286 0.000 1.380 94 H CA -1.150 54.834 56.048 -0.108 0.000 1.134 94 H CB 1.516 31.218 29.762 -0.101 0.000 1.842 94 H HN 0.666 nan 8.280 nan 0.000 0.533 95 F N -0.135 119.795 119.950 -0.034 0.000 2.611 95 F HA 0.493 5.000 4.527 -0.034 0.000 0.324 95 F C 0.152 175.991 175.800 0.065 0.000 1.061 95 F CA -0.668 57.408 58.000 0.126 0.000 0.954 95 F CB 1.873 41.128 39.000 0.424 0.000 1.301 95 F HN 0.411 nan 8.300 nan 0.000 0.482 96 H N 0.099 119.509 119.070 0.567 0.000 2.589 96 H HA 0.367 4.910 4.556 -0.022 0.000 0.351 96 H C -1.473 174.186 175.328 0.551 0.000 1.074 96 H CA -0.902 55.382 56.048 0.393 0.000 1.203 96 H CB 2.065 32.013 29.762 0.310 0.000 1.558 96 H HN 0.819 nan 8.280 nan 0.000 0.522 97 W N 1.499 123.046 121.300 0.412 0.000 3.042 97 W HA 0.685 5.319 4.660 -0.044 0.000 0.342 97 W C -0.797 175.921 176.519 0.331 0.000 1.240 97 W CA -1.357 56.174 57.345 0.310 0.000 1.166 97 W CB 0.552 30.188 29.460 0.293 0.000 1.469 97 W HN 0.686 nan 8.180 nan 0.000 0.579 98 G N -0.193 108.877 108.800 0.450 0.000 2.601 98 G HA2 0.416 4.360 3.960 -0.027 0.000 0.317 98 G HA3 0.416 4.360 3.960 -0.027 0.000 0.317 98 G C 0.283 175.404 174.900 0.369 0.000 1.246 98 G CA -0.409 44.910 45.100 0.366 0.000 1.012 98 G HN 0.933 nan 8.290 nan 0.000 0.494 99 S N -1.331 114.546 115.700 0.295 0.000 2.496 99 S HA 0.245 4.699 4.470 -0.027 0.000 0.224 99 S C 0.558 175.265 174.600 0.178 0.000 0.996 99 S CA 0.255 58.594 58.200 0.233 0.000 0.927 99 S CB -0.094 63.224 63.200 0.196 0.000 0.774 99 S HN 0.196 nan 8.310 nan 0.000 0.524 100 L N 1.345 122.665 121.223 0.162 0.000 2.415 100 L HA 0.493 4.817 4.340 -0.027 0.000 0.256 100 L C 0.016 176.936 176.870 0.082 0.000 1.010 100 L CA -0.380 54.524 54.840 0.105 0.000 0.826 100 L CB 1.514 43.625 42.059 0.087 0.000 1.405 100 L HN -0.072 nan 8.230 nan 0.000 0.410 101 D N 1.424 121.853 120.400 0.049 0.000 2.218 101 D HA -0.091 4.533 4.640 -0.027 0.000 0.204 101 D C 1.715 178.014 176.300 -0.001 0.000 0.976 101 D CA 1.460 55.477 54.000 0.027 0.000 0.853 101 D CB 0.244 41.051 40.800 0.012 0.000 0.939 101 D HN 0.845 nan 8.370 nan 0.000 0.481 102 G N -0.182 108.612 108.800 -0.010 0.000 2.776 102 G HA2 -0.065 3.879 3.960 -0.027 0.000 0.209 102 G HA3 -0.065 3.879 3.960 -0.027 0.000 0.209 102 G C 0.445 175.290 174.900 -0.091 0.000 1.145 102 G CA 0.140 45.210 45.100 -0.050 0.000 0.791 102 G HN 0.391 nan 8.290 nan 0.000 0.530 103 Q N -3.427 116.320 119.800 -0.088 0.000 2.482 103 Q HA 0.581 4.905 4.340 -0.027 0.000 0.286 103 Q C 0.038 175.872 176.000 -0.276 0.000 1.007 103 Q CA -0.479 55.174 55.803 -0.250 0.000 0.801 103 Q CB 1.492 30.139 28.738 -0.153 0.000 1.455 103 Q HN 0.371 nan 8.270 nan 0.000 0.398 104 G N 0.639 109.007 108.800 -0.720 0.000 3.382 104 G HA2 -0.157 3.787 3.960 -0.027 0.000 0.214 104 G HA3 -0.157 3.787 3.960 -0.027 0.000 0.214 104 G C 0.071 174.800 174.900 -0.285 0.000 1.025 104 G CA 0.090 44.916 45.100 -0.457 0.000 0.869 104 G HN 1.140 nan 8.290 nan 0.000 0.458 105 S N 0.425 116.020 115.700 -0.175 0.000 2.593 105 S HA 0.593 5.047 4.470 -0.027 0.000 0.269 105 S C 0.814 175.433 174.600 0.033 0.000 1.334 105 S CA 0.673 58.946 58.200 0.121 0.000 1.015 105 S CB 2.104 65.538 63.200 0.391 0.000 0.912 105 S HN 0.373 nan 8.310 nan 0.000 0.541 106 E N 0.595 120.915 120.200 0.199 0.000 2.094 106 E HA 0.050 4.384 4.350 -0.027 0.000 0.193 106 E C -0.140 176.470 176.600 0.017 0.000 0.950 106 E CA 0.307 56.781 56.400 0.123 0.000 0.842 106 E CB -0.214 29.510 29.700 0.041 0.000 0.816 106 E HN 0.783 nan 8.360 nan 0.000 0.465 107 H N 0.896 120.081 119.070 0.192 0.000 2.790 107 H HA 0.084 4.624 4.556 -0.027 0.000 0.358 107 H C 0.105 175.601 175.328 0.280 0.000 1.103 107 H CA 0.587 56.758 56.048 0.205 0.000 1.426 107 H CB 0.744 30.652 29.762 0.244 0.000 1.424 107 H HN 0.055 nan 8.280 nan 0.000 0.599 108 T N -0.897 113.779 114.554 0.202 0.000 2.924 108 T HA 0.626 4.960 4.350 -0.027 0.000 0.291 108 T C -0.768 173.905 174.700 -0.046 0.000 1.045 108 T CA -1.036 61.085 62.100 0.034 0.000 1.015 108 T CB 1.322 70.161 68.868 -0.047 0.000 1.103 108 T HN 0.275 nan 8.240 nan 0.000 0.496 109 V N 2.322 122.148 119.914 -0.147 0.000 2.376 109 V HA 0.346 4.450 4.120 -0.027 0.000 0.287 109 V C -0.607 175.391 176.094 -0.159 0.000 1.015 109 V CA -0.693 61.489 62.300 -0.197 0.000 0.834 109 V CB 0.808 32.537 31.823 -0.157 0.000 1.001 109 V HN 1.109 nan 8.190 nan 0.000 0.428 110 D N 5.109 125.419 120.400 -0.149 0.000 2.686 110 D HA -0.180 4.444 4.640 -0.027 0.000 0.235 110 D C 1.061 177.309 176.300 -0.087 0.000 1.160 110 D CA 0.895 54.843 54.000 -0.088 0.000 0.645 110 D CB -0.449 40.327 40.800 -0.041 0.000 1.039 110 D HN 0.802 nan 8.370 nan 0.000 0.423 111 K N -2.736 117.606 120.400 -0.097 0.000 3.529 111 K HA -0.270 4.034 4.320 -0.027 0.000 0.313 111 K C 0.577 177.102 176.600 -0.126 0.000 1.316 111 K CA 1.350 57.583 56.287 -0.091 0.000 0.988 111 K CB -1.368 31.092 32.500 -0.066 0.000 1.252 111 K HN 0.611 nan 8.250 nan 0.000 0.438 112 K N 2.465 122.762 120.400 -0.172 0.000 2.379 112 K HA 0.110 4.414 4.320 -0.027 0.000 0.284 112 K C -0.459 175.952 176.600 -0.315 0.000 1.044 112 K CA 0.148 56.275 56.287 -0.266 0.000 0.974 112 K CB 0.458 32.746 32.500 -0.355 0.000 0.962 112 K HN -0.008 nan 8.250 nan 0.000 0.474 113 K N 3.748 123.965 120.400 -0.305 0.000 2.211 113 K HA 0.166 4.470 4.320 -0.027 0.000 0.275 113 K C -0.832 175.569 176.600 -0.331 0.000 1.024 113 K CA -0.562 55.560 56.287 -0.276 0.000 0.887 113 K CB 0.805 33.130 32.500 -0.292 0.000 1.084 113 K HN 0.386 nan 8.250 nan 0.000 0.463 114 Y N 0.216 120.409 120.300 -0.179 0.000 2.334 114 Y HA 0.125 4.658 4.550 -0.028 0.000 0.325 114 Y C 1.504 177.378 175.900 -0.043 0.000 1.308 114 Y CA -0.027 58.021 58.100 -0.087 0.000 1.389 114 Y CB 0.928 39.388 38.460 0.001 0.000 1.328 114 Y HN 0.735 nan 8.280 nan 0.000 0.532 115 A N 1.010 123.938 122.820 0.180 0.000 1.972 115 A HA 0.310 4.614 4.320 -0.027 0.000 0.219 115 A C 0.835 178.524 177.584 0.175 0.000 1.169 115 A CA 1.705 53.811 52.037 0.114 0.000 0.635 115 A CB -0.563 18.488 19.000 0.085 0.000 0.810 115 A HN 0.767 nan 8.150 nan 0.000 0.446 116 A N -1.870 121.103 122.820 0.255 0.000 2.564 116 A HA 0.668 4.972 4.320 -0.027 0.000 0.291 116 A C -1.030 176.783 177.584 0.382 0.000 1.102 116 A CA -0.200 52.042 52.037 0.342 0.000 0.660 116 A CB 0.733 19.932 19.000 0.331 0.000 1.283 116 A HN 0.227 nan 8.150 nan 0.000 0.430 117 E N -0.105 120.342 120.200 0.412 0.000 2.290 117 E HA 0.514 4.848 4.350 -0.027 0.000 0.274 117 E C -2.034 174.659 176.600 0.154 0.000 0.889 117 E CA -0.638 55.919 56.400 0.261 0.000 0.760 117 E CB 1.818 31.650 29.700 0.219 0.000 1.206 117 E HN 0.743 nan 8.360 nan 0.000 0.419 118 L N 4.502 125.732 121.223 0.012 0.000 2.289 118 L HA 0.429 4.753 4.340 -0.027 0.000 0.285 118 L C -1.451 175.327 176.870 -0.154 0.000 1.049 118 L CA -0.077 54.574 54.840 -0.316 0.000 0.804 118 L CB 0.975 42.831 42.059 -0.338 0.000 1.195 118 L HN 0.635 nan 8.230 nan 0.000 0.428 119 H N 5.498 124.399 119.070 -0.281 0.000 2.708 119 H HA 0.464 5.004 4.556 -0.028 0.000 0.320 119 H C -1.101 174.103 175.328 -0.206 0.000 0.991 119 H CA -0.897 55.045 56.048 -0.175 0.000 1.243 119 H CB 1.280 30.942 29.762 -0.167 0.000 1.446 119 H HN 0.460 nan 8.280 nan 0.000 0.502 120 L N 4.503 125.760 121.223 0.056 0.000 2.257 120 L HA 0.251 4.575 4.340 -0.027 0.000 0.290 120 L C -0.325 176.511 176.870 -0.057 0.000 1.044 120 L CA -0.579 54.273 54.840 0.020 0.000 0.810 120 L CB 1.105 43.209 42.059 0.074 0.000 1.193 120 L HN 0.358 nan 8.230 nan 0.000 0.425 121 V N 2.894 122.742 119.914 -0.110 0.000 2.407 121 V HA 0.401 4.505 4.120 -0.027 0.000 0.278 121 V C -0.465 175.529 176.094 -0.167 0.000 1.037 121 V CA -0.635 61.655 62.300 -0.018 0.000 0.900 121 V CB 0.887 32.805 31.823 0.158 0.000 0.983 121 V HN 0.663 nan 8.190 nan 0.000 0.459 122 H N 3.261 122.418 119.070 0.146 0.000 2.768 122 H HA 0.610 5.152 4.556 -0.024 0.000 0.371 122 H C -0.768 174.778 175.328 0.363 0.000 1.151 122 H CA -0.682 55.470 56.048 0.174 0.000 1.165 122 H CB 1.538 31.352 29.762 0.086 0.000 1.722 122 H HN 0.794 nan 8.280 nan 0.000 0.543 123 W N 1.330 122.859 121.300 0.381 0.000 2.606 123 W HA 0.439 5.082 4.660 -0.028 0.000 0.332 123 W C -0.599 175.958 176.519 0.062 0.000 1.052 123 W CA -0.921 56.592 57.345 0.280 0.000 1.223 123 W CB 0.850 30.472 29.460 0.270 0.000 1.383 123 W HN 0.455 nan 8.180 nan 0.000 0.524 124 N N 3.022 121.740 118.700 0.030 0.000 2.440 124 N HA -0.016 4.708 4.740 -0.027 0.000 0.265 124 N C 0.540 175.984 175.510 -0.110 0.000 1.239 124 N CA 0.595 53.312 53.050 -0.554 0.000 0.909 124 N CB 0.907 39.096 38.487 -0.496 0.000 1.066 124 N HN 0.542 nan 8.380 nan 0.000 0.474 128 Y N 1.653 121.999 120.300 0.076 0.000 2.457 128 Y HA 0.279 4.813 4.550 -0.027 0.000 0.263 128 Y C 1.761 177.695 175.900 0.058 0.000 1.164 128 Y CA 0.309 58.442 58.100 0.055 0.000 1.274 128 Y CB 1.380 39.853 38.460 0.021 0.000 1.097 128 Y HN 0.471 nan 8.280 nan 0.000 0.523 129 G N 0.921 109.876 108.800 0.257 0.000 2.640 129 G HA2 -0.349 3.595 3.960 -0.027 0.000 0.226 129 G HA3 -0.349 3.595 3.960 -0.027 0.000 0.226 129 G C -0.105 174.794 174.900 -0.002 0.000 1.222 129 G CA 0.708 45.910 45.100 0.169 0.000 0.729 129 G HN 0.473 nan 8.290 nan 0.000 0.516 130 D N -1.730 118.484 120.400 -0.310 0.000 2.677 130 D HA 0.541 5.165 4.640 -0.027 0.000 0.298 130 D C 0.652 176.390 176.300 -0.936 0.000 1.250 130 D CA -0.216 53.216 54.000 -0.946 0.000 0.888 130 D CB -0.104 40.416 40.800 -0.466 0.000 1.397 130 D HN 0.321 nan 8.370 nan 0.000 0.461 131 F N 0.859 120.059 119.950 -1.249 0.000 2.095 131 F HA 0.032 4.546 4.527 -0.022 0.000 0.298 131 F C 2.241 177.851 175.800 -0.315 0.000 1.104 131 F CA 2.718 60.284 58.000 -0.723 0.000 1.232 131 F CB -0.422 38.257 39.000 -0.536 0.000 0.987 131 F HN 0.504 nan 8.300 nan 0.000 0.475 132 G N 0.236 108.936 108.800 -0.167 0.000 2.442 132 G HA2 -0.250 3.694 3.960 -0.027 0.000 0.219 132 G HA3 -0.250 3.694 3.960 -0.027 0.000 0.219 132 G C 1.778 176.544 174.900 -0.224 0.000 1.141 132 G CA 0.756 45.764 45.100 -0.153 0.000 0.763 132 G HN 0.198 nan 8.290 nan 0.000 0.554 133 K N 0.612 120.885 120.400 -0.211 0.000 2.116 133 K HA 0.177 4.481 4.320 -0.027 0.000 0.203 133 K C 2.933 179.370 176.600 -0.272 0.000 1.052 133 K CA 0.933 57.110 56.287 -0.182 0.000 0.952 133 K CB -0.513 31.936 32.500 -0.085 0.000 0.729 133 K HN 0.237 nan 8.250 nan 0.000 0.446 134 A N 1.400 124.070 122.820 -0.250 0.000 1.908 134 A HA -0.137 4.167 4.320 -0.027 0.000 0.218 134 A C 2.038 179.412 177.584 -0.350 0.000 1.181 134 A CA 1.961 53.863 52.037 -0.226 0.000 0.627 134 A CB -0.742 18.268 19.000 0.017 0.000 0.818 134 A HN 0.169 nan 8.150 nan 0.000 0.445 135 V N -2.752 116.891 119.914 -0.452 0.000 3.623 135 V HA 0.026 4.130 4.120 -0.027 0.000 0.274 135 V C 1.078 177.016 176.094 -0.260 0.000 1.244 135 V CA 1.328 63.395 62.300 -0.388 0.000 1.182 135 V CB -0.981 30.529 31.823 -0.522 0.000 0.925 135 V HN 0.606 nan 8.190 nan 0.000 0.462 136 Q N 0.071 119.705 119.800 -0.276 0.000 2.219 136 Q HA 0.294 4.618 4.340 -0.027 0.000 0.209 136 Q C -0.149 175.700 176.000 -0.251 0.000 0.854 136 Q CA -0.030 55.642 55.803 -0.219 0.000 0.960 136 Q CB 0.601 29.221 28.738 -0.196 0.000 1.116 136 Q HN 0.680 nan 8.270 nan 0.000 0.500 137 Q N 0.260 119.867 119.800 -0.322 0.000 2.377 137 Q HA 0.253 4.576 4.340 -0.027 0.000 0.271 137 Q C -2.114 173.797 176.000 -0.149 0.000 1.077 137 Q CA -2.162 53.442 55.803 -0.331 0.000 0.820 137 Q CB 1.446 29.718 28.738 -0.776 0.000 1.347 137 Q HN -0.111 nan 8.270 nan 0.000 0.444 138 P HA -0.097 nan 4.420 nan 0.000 0.229 138 P C 0.037 177.365 177.300 0.046 0.000 1.160 138 P CA 1.109 64.209 63.100 0.000 0.000 0.777 138 P CB 0.360 32.072 31.700 0.020 0.000 0.814 139 D N -1.455 119.004 120.400 0.097 0.000 2.670 139 D HA 0.154 4.778 4.640 -0.027 0.000 0.255 139 D C 1.545 178.033 176.300 0.313 0.000 1.286 139 D CA -0.531 53.589 54.000 0.200 0.000 0.830 139 D CB -0.906 40.031 40.800 0.227 0.000 1.065 139 D HN -0.004 nan 8.370 nan 0.000 0.486 140 G N 0.192 109.096 108.800 0.174 0.000 2.421 140 G HA2 0.118 4.062 3.960 -0.027 0.000 0.217 140 G HA3 0.118 4.062 3.960 -0.027 0.000 0.217 140 G C 0.603 175.683 174.900 0.301 0.000 1.143 140 G CA 0.322 45.532 45.100 0.183 0.000 0.784 140 G HN 0.300 nan 8.290 nan 0.000 0.541 141 L N -0.356 121.028 121.223 0.267 0.000 2.354 141 L HA 0.761 5.085 4.340 -0.027 0.000 0.264 141 L C -0.574 176.353 176.870 0.096 0.000 1.008 141 L CA -1.159 53.842 54.840 0.267 0.000 0.819 141 L CB 2.483 44.595 42.059 0.088 0.000 1.339 141 L HN 0.024 nan 8.230 nan 0.000 0.420 142 A N 1.767 124.572 122.820 -0.026 0.000 2.359 142 A HA 0.792 5.096 4.320 -0.027 0.000 0.303 142 A C -1.170 176.272 177.584 -0.237 0.000 1.066 142 A CA -0.475 51.326 52.037 -0.392 0.000 0.730 142 A CB 1.729 20.206 19.000 -0.871 0.000 1.211 142 A HN 0.345 nan 8.150 nan 0.000 0.439 143 V N 3.510 123.127 119.914 -0.495 0.000 2.448 143 V HA 0.364 4.468 4.120 -0.027 0.000 0.295 143 V C -0.135 175.779 176.094 -0.300 0.000 1.025 143 V CA -0.509 61.511 62.300 -0.467 0.000 0.859 143 V CB 1.620 32.781 31.823 -1.104 0.000 0.988 143 V HN 0.833 nan 8.190 nan 0.000 0.431 144 L N 4.570 125.771 121.223 -0.037 0.000 2.278 144 L HA 0.627 4.951 4.340 -0.027 0.000 0.287 144 L C 0.692 177.634 176.870 0.120 0.000 1.072 144 L CA 0.040 54.889 54.840 0.016 0.000 0.819 144 L CB 0.789 42.888 42.059 0.067 0.000 1.176 144 L HN 0.834 nan 8.230 nan 0.000 0.435 145 G N 6.122 115.026 108.800 0.172 0.000 2.343 145 G HA2 0.635 4.579 3.960 -0.027 0.000 0.319 145 G HA3 0.635 4.579 3.960 -0.027 0.000 0.319 145 G C -0.821 174.047 174.900 -0.054 0.000 1.126 145 G CA -0.430 44.808 45.100 0.229 0.000 0.889 145 G HN 0.575 nan 8.290 nan 0.000 0.457 146 I N 1.619 122.129 120.570 -0.100 0.000 2.478 146 I HA 0.292 4.446 4.170 -0.027 0.000 0.287 146 I C -0.841 175.164 176.117 -0.187 0.000 1.042 146 I CA -0.667 60.538 61.300 -0.158 0.000 1.067 146 I CB 2.085 40.064 38.000 -0.036 0.000 1.233 146 I HN 0.249 nan 8.210 nan 0.000 0.431 147 F N 5.896 125.806 119.950 -0.066 0.000 2.429 147 F HA 0.350 4.861 4.527 -0.027 0.000 0.348 147 F C -0.003 175.723 175.800 -0.123 0.000 1.109 147 F CA -0.291 57.575 58.000 -0.223 0.000 1.232 147 F CB 0.536 39.007 39.000 -0.880 0.000 1.157 147 F HN 0.161 nan 8.300 nan 0.000 0.564 148 L N 3.532 124.879 121.223 0.207 0.000 2.313 148 L HA 0.440 4.764 4.340 -0.027 0.000 0.283 148 L C -0.296 176.710 176.870 0.227 0.000 1.013 148 L CA -0.664 54.281 54.840 0.175 0.000 0.816 148 L CB 1.596 43.751 42.059 0.160 0.000 1.236 148 L HN 0.596 nan 8.230 nan 0.000 0.419 149 K N 1.884 122.399 120.400 0.193 0.000 2.281 149 K HA 0.798 5.102 4.320 -0.027 0.000 0.242 149 K C -1.163 175.486 176.600 0.081 0.000 0.971 149 K CA -0.937 55.465 56.287 0.191 0.000 0.834 149 K CB 1.923 34.565 32.500 0.236 0.000 1.181 149 K HN 0.153 nan 8.250 nan 0.000 0.435 150 V N 1.954 121.897 119.914 0.049 0.000 2.432 150 V HA 0.459 4.563 4.120 -0.027 0.000 0.271 150 V C 0.515 176.618 176.094 0.014 0.000 1.046 150 V CA 0.600 62.906 62.300 0.009 0.000 0.945 150 V CB 0.206 32.026 31.823 -0.006 0.000 0.992 150 V HN 1.090 nan 8.190 nan 0.000 0.471 151 G N 3.575 112.379 108.800 0.007 0.000 3.349 151 G HA2 0.243 4.187 3.960 -0.027 0.000 0.155 151 G HA3 0.243 4.187 3.960 -0.027 0.000 0.155 151 G C -0.228 174.674 174.900 0.003 0.000 1.219 151 G CA -0.159 44.946 45.100 0.009 0.000 1.356 151 G HN 0.531 nan 8.290 nan 0.000 0.687 152 S N 0.875 116.580 115.700 0.008 0.000 2.585 152 S HA 0.576 5.030 4.470 -0.027 0.000 0.273 152 S C 0.700 175.303 174.600 0.004 0.000 1.339 152 S CA 0.179 58.383 58.200 0.006 0.000 1.028 152 S CB 1.242 64.449 63.200 0.011 0.000 0.906 152 S HN 1.146 nan 8.310 nan 0.000 0.528 153 A N 1.886 124.708 122.820 0.003 0.000 2.483 153 A HA 0.310 4.614 4.320 -0.027 0.000 0.238 153 A C 0.234 177.829 177.584 0.019 0.000 1.070 153 A CA -0.037 52.003 52.037 0.004 0.000 0.770 153 A CB -0.040 18.965 19.000 0.007 0.000 1.008 153 A HN 0.580 nan 8.150 nan 0.000 0.497 154 K N 2.947 123.364 120.400 0.028 0.000 2.268 154 K HA 0.431 4.735 4.320 -0.027 0.000 0.276 154 K C -2.226 174.419 176.600 0.074 0.000 1.080 154 K CA -2.150 54.170 56.287 0.054 0.000 0.910 154 K CB 1.019 33.562 32.500 0.072 0.000 1.163 154 K HN 0.295 nan 8.250 nan 0.000 0.465 155 P HA -0.090 nan 4.420 nan 0.000 0.216 155 P C 0.907 178.272 177.300 0.109 0.000 1.150 155 P CA 1.034 64.177 63.100 0.072 0.000 0.837 155 P CB 0.264 31.993 31.700 0.048 0.000 0.786 156 G N -0.572 108.297 108.800 0.116 0.000 2.498 156 G HA2 -0.199 3.745 3.960 -0.027 0.000 0.219 156 G HA3 -0.199 3.745 3.960 -0.027 0.000 0.219 156 G C 1.296 176.400 174.900 0.339 0.000 1.119 156 G CA 0.270 45.464 45.100 0.157 0.000 0.766 156 G HN 0.243 nan 8.290 nan 0.000 0.552 157 L N -0.426 120.972 121.223 0.291 0.000 2.477 157 L HA 0.314 4.638 4.340 -0.027 0.000 0.220 157 L C 2.466 179.501 176.870 0.275 0.000 1.106 157 L CA 0.949 55.993 54.840 0.339 0.000 0.851 157 L CB 0.063 42.260 42.059 0.231 0.000 0.994 157 L HN 0.160 nan 8.230 nan 0.000 0.462 158 Q N 0.276 120.202 119.800 0.209 0.000 2.124 158 Q HA -0.224 4.100 4.340 -0.027 0.000 0.202 158 Q C 2.084 178.185 176.000 0.168 0.000 0.977 158 Q CA 1.831 57.721 55.803 0.146 0.000 0.850 158 Q CB -0.060 28.739 28.738 0.102 0.000 0.901 158 Q HN 0.449 nan 8.270 nan 0.000 0.429 159 K N -1.153 119.404 120.400 0.263 0.000 2.097 159 K HA -0.100 4.204 4.320 -0.027 0.000 0.206 159 K C 1.928 178.731 176.600 0.337 0.000 1.049 159 K CA 1.363 57.825 56.287 0.292 0.000 0.933 159 K CB -0.058 32.669 32.500 0.377 0.000 0.717 159 K HN 0.058 nan 8.250 nan 0.000 0.442 160 V N 0.576 120.663 119.914 0.287 0.000 2.307 160 V HA -0.216 3.888 4.120 -0.027 0.000 0.245 160 V C 2.192 178.186 176.094 -0.167 0.000 1.045 160 V CA 1.427 63.720 62.300 -0.012 0.000 1.024 160 V CB -0.294 31.541 31.823 0.019 0.000 0.651 160 V HN 0.078 nan 8.190 nan 0.000 0.449 161 V N 0.429 120.324 119.914 -0.032 0.000 2.282 161 V HA -0.301 3.803 4.120 -0.027 0.000 0.249 161 V C 2.281 178.318 176.094 -0.096 0.000 1.057 161 V CA 2.336 64.598 62.300 -0.063 0.000 1.032 161 V CB -0.732 31.110 31.823 0.032 0.000 0.645 161 V HN 0.582 nan 8.190 nan 0.000 0.447 162 D N -0.654 119.729 120.400 -0.027 0.000 2.218 162 D HA -0.114 4.510 4.640 -0.027 0.000 0.204 162 D C 1.960 178.227 176.300 -0.056 0.000 0.976 162 D CA 1.112 55.099 54.000 -0.021 0.000 0.853 162 D CB -0.059 40.758 40.800 0.028 0.000 0.939 162 D HN 0.373 nan 8.370 nan 0.000 0.481 163 V N 0.696 120.557 119.914 -0.088 0.000 3.235 163 V HA -0.021 4.083 4.120 -0.027 0.000 0.259 163 V C 2.150 178.096 176.094 -0.247 0.000 1.133 163 V CA 0.357 62.582 62.300 -0.124 0.000 1.128 163 V CB -0.112 31.671 31.823 -0.067 0.000 0.757 163 V HN 0.149 nan 8.190 nan 0.000 0.469 164 L N -0.450 120.573 121.223 -0.334 0.000 2.191 164 L HA -0.155 4.169 4.340 -0.027 0.000 0.212 164 L C 2.227 178.949 176.870 -0.246 0.000 1.103 164 L CA 1.421 56.018 54.840 -0.406 0.000 0.769 164 L CB -0.729 41.036 42.059 -0.491 0.000 0.908 164 L HN 0.326 nan 8.230 nan 0.000 0.438 165 D N 0.009 120.308 120.400 -0.170 0.000 2.149 165 D HA -0.166 4.458 4.640 -0.027 0.000 0.198 165 D C 2.329 178.568 176.300 -0.102 0.000 0.990 165 D CA 1.808 55.740 54.000 -0.112 0.000 0.839 165 D CB 0.037 40.789 40.800 -0.079 0.000 0.948 165 D HN 0.377 nan 8.370 nan 0.000 0.460 166 S N -0.067 115.564 115.700 -0.114 0.000 2.527 166 S HA -0.026 4.428 4.470 -0.027 0.000 0.222 166 S C 1.407 175.942 174.600 -0.109 0.000 0.985 166 S CA -0.134 58.009 58.200 -0.094 0.000 0.921 166 S CB -0.391 62.760 63.200 -0.081 0.000 0.772 166 S HN 0.433 nan 8.310 nan 0.000 0.529 167 I N -2.279 118.203 120.570 -0.148 0.000 3.061 167 I HA 0.507 4.661 4.170 -0.027 0.000 0.341 167 I C 0.972 177.014 176.117 -0.125 0.000 1.457 167 I CA -0.777 60.437 61.300 -0.143 0.000 0.921 167 I CB 0.509 38.394 38.000 -0.190 0.000 1.845 167 I HN -0.062 nan 8.210 nan 0.000 0.535 168 K N 1.704 122.046 120.400 -0.096 0.000 2.063 168 K HA -0.065 4.239 4.320 -0.027 0.000 0.208 168 K C 0.711 177.283 176.600 -0.046 0.000 1.048 168 K CA 1.958 58.201 56.287 -0.073 0.000 0.928 168 K CB 0.084 32.552 32.500 -0.054 0.000 0.713 168 K HN 0.710 nan 8.250 nan 0.000 0.442 169 T N -1.503 113.029 114.554 -0.037 0.000 2.932 169 T HA 0.239 4.572 4.350 -0.027 0.000 0.289 169 T C -0.659 174.031 174.700 -0.017 0.000 1.039 169 T CA -1.104 60.987 62.100 -0.015 0.000 1.024 169 T CB 1.946 70.809 68.868 -0.009 0.000 1.090 169 T HN 0.100 nan 8.240 nan 0.000 0.496 170 K N 0.263 120.664 120.400 0.001 0.000 2.511 170 K HA 0.282 4.586 4.320 -0.027 0.000 0.280 170 K C 1.398 177.983 176.600 -0.025 0.000 1.008 170 K CA 1.318 57.600 56.287 -0.009 0.000 1.050 170 K CB -0.704 31.801 32.500 0.008 0.000 0.889 170 K HN 1.158 nan 8.250 nan 0.000 0.484 171 G N 3.173 111.949 108.800 -0.040 0.000 2.217 171 G HA2 -0.258 3.686 3.960 -0.027 0.000 0.246 171 G HA3 -0.258 3.686 3.960 -0.027 0.000 0.246 171 G C -0.312 174.560 174.900 -0.046 0.000 0.990 171 G CA 0.125 45.200 45.100 -0.042 0.000 0.627 171 G HN 0.611 nan 8.290 nan 0.000 0.522 172 K N 1.266 121.636 120.400 -0.050 0.000 2.270 172 K HA 0.543 4.847 4.320 -0.027 0.000 0.276 172 K C 0.391 176.947 176.600 -0.074 0.000 1.023 172 K CA 0.577 56.830 56.287 -0.058 0.000 0.955 172 K CB 1.332 33.795 32.500 -0.060 0.000 0.975 172 K HN 0.555 nan 8.250 nan 0.000 0.471 173 S N 0.185 115.841 115.700 -0.073 0.000 2.627 173 S HA 0.831 5.285 4.470 -0.027 0.000 0.283 173 S C -1.251 173.302 174.600 -0.079 0.000 1.127 173 S CA -0.982 57.166 58.200 -0.087 0.000 0.863 173 S CB 2.156 65.311 63.200 -0.075 0.000 1.121 173 S HN 0.664 nan 8.310 nan 0.000 0.479 174 A N 0.739 123.508 122.820 -0.086 0.000 2.539 174 A HA 0.662 4.966 4.320 -0.027 0.000 0.296 174 A C -0.902 176.678 177.584 -0.007 0.000 1.073 174 A CA -0.697 51.311 52.037 -0.048 0.000 0.700 174 A CB 1.263 20.231 19.000 -0.053 0.000 1.296 174 A HN 0.920 nan 8.150 nan 0.000 0.405 175 D N 0.226 120.637 120.400 0.017 0.000 2.488 175 D HA 0.153 4.777 4.640 -0.027 0.000 0.238 175 D C -1.319 175.062 176.300 0.136 0.000 1.138 175 D CA 0.990 55.014 54.000 0.040 0.000 0.873 175 D CB 0.265 41.073 40.800 0.013 0.000 1.183 175 D HN 0.317 nan 8.370 nan 0.000 0.458 176 F N 3.047 122.934 119.950 -0.105 0.000 2.664 176 F HA 0.093 4.612 4.527 -0.014 0.000 0.353 176 F C -0.074 175.674 175.800 -0.087 0.000 1.498 176 F CA -0.492 57.440 58.000 -0.113 0.000 1.109 176 F CB 0.393 39.278 39.000 -0.192 0.000 1.728 176 F HN 0.127 nan 8.300 nan 0.000 0.580 177 T N -1.939 112.532 114.554 -0.139 0.000 2.874 177 T HA 0.304 4.638 4.350 -0.027 0.000 0.281 177 T C 0.525 175.134 174.700 -0.151 0.000 0.994 177 T CA -0.153 61.879 62.100 -0.114 0.000 1.015 177 T CB 1.010 69.843 68.868 -0.060 0.000 1.028 177 T HN 0.432 nan 8.240 nan 0.000 0.523 178 N N -1.506 117.154 118.700 -0.068 0.000 2.725 178 N HA -0.186 4.538 4.740 -0.027 0.000 0.249 178 N C -0.956 174.530 175.510 -0.039 0.000 1.103 178 N CA 0.540 53.564 53.050 -0.042 0.000 0.707 178 N CB -1.900 36.557 38.487 -0.051 0.000 1.043 178 N HN 0.647 nan 8.380 nan 0.000 0.553 179 F N 1.519 121.362 119.950 -0.179 0.000 2.420 179 F HA 0.328 4.844 4.527 -0.018 0.000 0.352 179 F C 0.291 176.176 175.800 0.142 0.000 1.108 179 F CA -1.007 56.939 58.000 -0.090 0.000 1.162 179 F CB 0.741 39.662 39.000 -0.131 0.000 1.118 179 F HN -0.026 nan 8.300 nan 0.000 0.510 180 D N 8.634 128.619 120.400 -0.691 0.000 2.412 180 D HA 0.270 4.894 4.640 -0.027 0.000 0.224 180 D C -1.828 174.134 176.300 -0.563 0.000 1.093 180 D CA -2.454 51.306 54.000 -0.400 0.000 0.850 180 D CB 1.623 42.274 40.800 -0.248 0.000 1.046 180 D HN 0.291 nan 8.370 nan 0.000 0.507 181 P HA -0.027 nan 4.420 nan 0.000 0.237 181 P C 1.040 178.386 177.300 0.076 0.000 1.178 181 P CA 0.267 63.378 63.100 0.018 0.000 0.766 181 P CB 0.425 32.093 31.700 -0.052 0.000 0.876 182 R N -0.098 120.454 120.500 0.087 0.000 2.193 182 R HA -0.028 4.296 4.340 -0.027 0.000 0.229 182 R C 2.434 178.750 176.300 0.027 0.000 1.110 182 R CA 1.335 57.494 56.100 0.098 0.000 0.988 182 R CB -0.989 29.348 30.300 0.061 0.000 0.871 182 R HN 0.242 nan 8.270 nan 0.000 0.458 183 G N 0.254 109.035 108.800 -0.030 0.000 2.679 183 G HA2 -0.105 3.839 3.960 -0.027 0.000 0.212 183 G HA3 -0.105 3.839 3.960 -0.027 0.000 0.212 183 G C 1.170 176.106 174.900 0.060 0.000 1.137 183 G CA 0.106 45.203 45.100 -0.006 0.000 0.787 183 G HN 0.177 nan 8.290 nan 0.000 0.534 184 L N 0.029 121.296 121.223 0.074 0.000 2.607 184 L HA 0.375 4.699 4.340 -0.027 0.000 0.228 184 L C 0.486 177.395 176.870 0.064 0.000 1.123 184 L CA -0.214 54.685 54.840 0.097 0.000 0.890 184 L CB 0.059 42.156 42.059 0.063 0.000 1.103 184 L HN 0.064 nan 8.230 nan 0.000 0.468 185 L N 1.304 122.556 121.223 0.048 0.000 2.375 185 L HA 0.365 4.689 4.340 -0.027 0.000 0.271 185 L C -1.893 174.988 176.870 0.018 0.000 1.107 185 L CA -1.823 53.033 54.840 0.026 0.000 0.806 185 L CB 0.525 42.588 42.059 0.006 0.000 1.146 185 L HN -0.157 nan 8.230 nan 0.000 0.447 186 P HA 0.170 nan 4.420 nan 0.000 0.279 186 P C -0.054 177.238 177.300 -0.012 0.000 1.282 186 P CA -0.471 62.631 63.100 0.003 0.000 0.788 186 P CB 1.005 32.706 31.700 0.002 0.000 1.139 187 E N -0.505 119.685 120.200 -0.017 0.000 2.017 187 E HA -0.085 4.249 4.350 -0.027 0.000 0.193 187 E C 0.893 177.470 176.600 -0.039 0.000 0.997 187 E CA 1.162 57.546 56.400 -0.026 0.000 0.804 187 E CB -0.339 29.345 29.700 -0.026 0.000 0.757 187 E HN 0.350 nan 8.360 nan 0.000 0.448 188 S N -0.196 115.473 115.700 -0.051 0.000 2.562 188 S HA 0.199 4.653 4.470 -0.027 0.000 0.275 188 S C 0.436 175.002 174.600 -0.056 0.000 1.281 188 S CA -0.517 57.642 58.200 -0.068 0.000 1.045 188 S CB 0.624 63.757 63.200 -0.113 0.000 0.962 188 S HN 0.166 nan 8.310 nan 0.000 0.503 189 L N 2.801 124.002 121.223 -0.037 0.000 2.741 189 L HA 0.296 4.620 4.340 -0.027 0.000 0.237 189 L C -0.127 176.790 176.870 0.079 0.000 1.178 189 L CA -0.322 54.526 54.840 0.013 0.000 0.973 189 L CB -0.103 41.965 42.059 0.016 0.000 1.255 189 L HN 0.536 nan 8.230 nan 0.000 0.498 190 D N 1.428 121.793 120.400 -0.059 0.000 2.488 190 D HA 0.133 4.757 4.640 -0.027 0.000 0.238 190 D C -0.461 175.784 176.300 -0.092 0.000 1.138 190 D CA 0.873 54.780 54.000 -0.154 0.000 0.873 190 D CB 0.504 40.993 40.800 -0.518 0.000 1.183 190 D HN 0.143 nan 8.370 nan 0.000 0.458 191 Y N -0.887 119.384 120.300 -0.049 0.000 2.597 191 Y HA 0.591 5.125 4.550 -0.026 0.000 0.340 191 Y C -1.434 174.422 175.900 -0.074 0.000 1.097 191 Y CA -1.493 56.562 58.100 -0.075 0.000 1.037 191 Y CB 0.922 39.382 38.460 -0.000 0.000 1.305 191 Y HN 0.229 nan 8.280 nan 0.000 0.463 192 W N 1.186 122.746 121.300 0.433 0.000 2.570 192 W HA 0.614 5.258 4.660 -0.028 0.000 0.337 192 W C -0.650 176.126 176.519 0.428 0.000 1.067 192 W CA -0.719 56.821 57.345 0.323 0.000 1.229 192 W CB 2.296 31.909 29.460 0.255 0.000 1.355 192 W HN 0.716 nan 8.180 nan 0.000 0.555 193 T N 2.853 117.760 114.554 0.587 0.000 2.916 193 T HA 0.640 4.974 4.350 -0.027 0.000 0.298 193 T C -1.570 173.385 174.700 0.425 0.000 1.031 193 T CA -0.251 62.113 62.100 0.440 0.000 0.993 193 T CB 1.152 70.229 68.868 0.349 0.000 1.045 193 T HN 0.330 nan 8.240 nan 0.000 0.454 194 Y N 2.363 122.801 120.300 0.230 0.000 2.609 194 Y HA 0.795 5.329 4.550 -0.028 0.000 0.336 194 Y C -3.210 172.823 175.900 0.221 0.000 1.129 194 Y CA -2.621 55.593 58.100 0.189 0.000 1.040 194 Y CB 0.941 39.496 38.460 0.160 0.000 1.310 194 Y HN 0.375 nan 8.280 nan 0.000 0.460 195 P HA 0.495 nan 4.420 nan 0.000 0.286 195 P C -0.482 176.907 177.300 0.148 0.000 1.269 195 P CA 0.366 63.505 63.100 0.066 0.000 0.787 195 P CB 1.876 33.647 31.700 0.118 0.000 0.920 196 G N 1.584 110.465 108.800 0.134 0.000 3.003 196 G HA2 0.636 4.580 3.960 -0.027 0.000 0.243 196 G HA3 0.636 4.580 3.960 -0.027 0.000 0.243 196 G C -1.033 174.046 174.900 0.298 0.000 1.176 196 G CA -0.395 44.909 45.100 0.340 0.000 0.812 196 G HN 0.646 nan 8.290 nan 0.000 0.584 197 S N -1.387 114.571 115.700 0.430 0.000 2.704 197 S HA 0.740 5.194 4.470 -0.027 0.000 0.296 197 S C -0.447 174.374 174.600 0.369 0.000 1.138 197 S CA -0.754 57.617 58.200 0.284 0.000 0.875 197 S CB 1.242 64.563 63.200 0.202 0.000 1.151 197 S HN 0.607 nan 8.310 nan 0.000 0.500 198 L N 1.424 122.765 121.223 0.197 0.000 2.467 198 L HA 0.269 4.593 4.340 -0.027 0.000 0.270 198 L C 1.736 178.739 176.870 0.222 0.000 1.205 198 L CA 0.068 55.038 54.840 0.217 0.000 0.828 198 L CB 0.799 42.923 42.059 0.107 0.000 1.101 198 L HN 1.107 nan 8.230 nan 0.000 0.479 199 T N -3.764 110.967 114.554 0.296 0.000 3.086 199 T HA 0.068 4.402 4.350 -0.027 0.000 0.250 199 T C 0.539 175.324 174.700 0.142 0.000 1.074 199 T CA -0.006 62.247 62.100 0.255 0.000 0.988 199 T CB -0.252 68.793 68.868 0.295 0.000 0.988 199 T HN 0.694 nan 8.240 nan 0.000 0.530 200 T N -0.051 114.440 114.554 -0.105 0.000 2.885 200 T HA 0.625 4.958 4.350 -0.027 0.000 0.285 200 T C -3.275 170.784 174.700 -1.068 0.000 1.019 200 T CA -2.554 59.111 62.100 -0.724 0.000 1.010 200 T CB 1.523 70.063 68.868 -0.547 0.000 1.022 200 T HN -0.196 nan 8.240 nan 0.000 0.466 201 P HA 0.103 nan 4.420 nan 0.000 0.263 201 P C -1.750 174.840 177.300 -1.183 0.000 1.175 201 P CA -0.923 61.005 63.100 -1.953 0.000 0.761 201 P CB -0.002 29.866 31.700 -3.054 0.000 0.794 202 P HA 0.121 nan 4.420 nan 0.000 0.255 202 P C 0.051 177.110 177.300 -0.403 0.000 1.357 202 P CA 0.059 62.726 63.100 -0.722 0.000 0.839 202 P CB -0.130 31.474 31.700 -0.161 0.000 1.356 203 L N -2.270 118.714 121.223 -0.399 0.000 3.737 203 L HA -0.209 4.115 4.340 -0.027 0.000 0.418 203 L C 0.188 177.031 176.870 -0.044 0.000 1.216 203 L CA 0.119 54.856 54.840 -0.172 0.000 0.915 203 L CB -2.198 39.786 42.059 -0.125 0.000 1.834 203 L HN 0.112 nan 8.230 nan 0.000 0.943 204 L N 0.640 121.834 121.223 -0.048 0.000 2.455 204 L HA 0.057 4.381 4.340 -0.027 0.000 0.272 204 L C 1.265 178.144 176.870 0.015 0.000 1.174 204 L CA 0.290 55.118 54.840 -0.019 0.000 0.869 204 L CB 0.255 42.285 42.059 -0.049 0.000 1.130 204 L HN 0.177 nan 8.230 nan 0.000 0.474 205 E N 2.642 122.856 120.200 0.024 0.000 2.110 205 E HA 0.101 4.435 4.350 -0.027 0.000 0.300 205 E C -0.130 176.484 176.600 0.023 0.000 1.278 205 E CA -0.233 56.197 56.400 0.050 0.000 1.365 205 E CB 0.117 29.853 29.700 0.060 0.000 1.283 205 E HN 0.653 nan 8.360 nan 0.000 0.490 206 C N 0.799 120.102 119.300 0.005 0.000 3.491 206 C HA 0.202 4.646 4.460 -0.027 0.000 0.298 206 C C 0.554 175.531 174.990 -0.021 0.000 1.424 206 C CA -0.459 58.546 59.018 -0.022 0.000 1.772 206 C CB -0.074 27.623 27.740 -0.072 0.000 2.447 206 C HN 0.248 nan 8.230 nan 0.000 0.670 207 V N 1.919 121.805 119.914 -0.047 0.000 2.398 207 V HA 0.347 4.451 4.120 -0.027 0.000 0.286 207 V C 0.173 176.139 176.094 -0.213 0.000 1.026 207 V CA 0.290 62.471 62.300 -0.198 0.000 0.868 207 V CB 1.535 33.110 31.823 -0.414 0.000 0.982 207 V HN 0.332 nan 8.190 nan 0.000 0.443 208 T N 4.885 119.282 114.554 -0.261 0.000 2.727 208 T HA 0.264 4.598 4.350 -0.027 0.000 0.298 208 T C -0.432 174.039 174.700 -0.382 0.000 0.942 208 T CA -0.021 61.926 62.100 -0.255 0.000 0.997 208 T CB 0.029 68.754 68.868 -0.239 0.000 0.917 208 T HN 0.570 nan 8.240 nan 0.000 0.487 209 W N 3.515 124.586 121.300 -0.383 0.000 2.272 209 W HA 0.546 5.188 4.660 -0.031 0.000 0.318 209 W C 0.021 176.392 176.519 -0.247 0.000 1.255 209 W CA -0.729 56.392 57.345 -0.373 0.000 1.200 209 W CB 0.526 29.607 29.460 -0.632 0.000 1.170 209 W HN 0.465 nan 8.180 nan 0.000 0.549 210 I N 4.552 125.151 120.570 0.049 0.000 2.476 210 I HA 0.196 4.350 4.170 -0.027 0.000 0.281 210 I C -0.883 175.293 176.117 0.097 0.000 1.040 210 I CA -0.816 60.465 61.300 -0.032 0.000 1.094 210 I CB 0.960 38.747 38.000 -0.354 0.000 1.219 210 I HN -0.083 nan 8.210 nan 0.000 0.450 211 V N 6.942 126.991 119.914 0.225 0.000 2.328 211 V HA 0.366 4.470 4.120 -0.027 0.000 0.278 211 V C 0.375 176.627 176.094 0.263 0.000 1.021 211 V CA -0.613 61.789 62.300 0.169 0.000 0.838 211 V CB 1.492 33.376 31.823 0.101 0.000 0.999 211 V HN 0.500 nan 8.190 nan 0.000 0.447 212 L N 4.328 125.614 121.223 0.106 0.000 2.453 212 L HA 0.220 4.544 4.340 -0.027 0.000 0.272 212 L C 1.695 178.659 176.870 0.157 0.000 1.182 212 L CA 0.074 54.970 54.840 0.093 0.000 0.858 212 L CB 0.484 42.556 42.059 0.022 0.000 1.120 212 L HN 0.711 nan 8.230 nan 0.000 0.474 213 K N 2.511 122.880 120.400 -0.050 0.000 2.062 213 K HA -0.077 4.227 4.320 -0.027 0.000 0.205 213 K C 0.712 177.357 176.600 0.075 0.000 1.051 213 K CA 0.792 57.024 56.287 -0.090 0.000 0.941 213 K CB 0.227 32.300 32.500 -0.711 0.000 0.719 213 K HN 0.629 nan 8.250 nan 0.000 0.440 214 E N 2.624 122.812 120.200 -0.020 0.000 2.180 214 E HA 0.122 4.456 4.350 -0.027 0.000 0.283 214 E C -2.353 174.278 176.600 0.051 0.000 1.061 214 E CA -2.546 53.857 56.400 0.006 0.000 0.861 214 E CB 0.897 30.572 29.700 -0.042 0.000 1.056 214 E HN 0.144 nan 8.360 nan 0.000 0.407 215 P HA 0.131 nan 4.420 nan 0.000 0.276 215 P C -0.198 177.133 177.300 0.052 0.000 1.244 215 P CA -0.266 62.855 63.100 0.034 0.000 0.801 215 P CB 0.694 32.380 31.700 -0.023 0.000 1.006 216 I N -1.330 119.276 120.570 0.061 0.000 2.577 216 I HA 0.498 4.652 4.170 -0.027 0.000 0.300 216 I C 0.072 176.231 176.117 0.071 0.000 0.990 216 I CA -0.714 60.624 61.300 0.064 0.000 1.283 216 I CB 1.305 39.350 38.000 0.074 0.000 1.411 216 I HN 0.225 nan 8.210 nan 0.000 0.515 217 S N 5.030 120.764 115.700 0.056 0.000 2.489 217 S HA 0.754 5.207 4.470 -0.027 0.000 0.291 217 S C -0.204 174.411 174.600 0.026 0.000 1.151 217 S CA -0.617 57.611 58.200 0.045 0.000 1.082 217 S CB 1.458 64.681 63.200 0.038 0.000 1.019 217 S HN 0.924 nan 8.310 nan 0.000 0.492 218 V N -0.216 119.697 119.914 -0.001 0.000 3.001 218 V HA 0.896 5.000 4.120 -0.027 0.000 0.314 218 V C 0.092 176.154 176.094 -0.053 0.000 1.099 218 V CA -0.845 61.429 62.300 -0.043 0.000 0.989 218 V CB 1.359 33.111 31.823 -0.119 0.000 1.040 218 V HN 1.123 nan 8.190 nan 0.000 0.434 219 S N 1.440 117.104 115.700 -0.060 0.000 2.617 219 S HA 0.292 4.746 4.470 -0.027 0.000 0.269 219 S C 1.422 175.978 174.600 -0.074 0.000 1.292 219 S CA 0.160 58.331 58.200 -0.049 0.000 1.010 219 S CB 1.171 64.352 63.200 -0.032 0.000 0.944 219 S HN 1.928 nan 8.310 nan 0.000 0.536 220 S N 1.173 116.843 115.700 -0.050 0.000 2.370 220 S HA -0.203 4.251 4.470 -0.027 0.000 0.226 220 S C 1.372 175.937 174.600 -0.058 0.000 1.033 220 S CA 1.411 59.581 58.200 -0.050 0.000 1.011 220 S CB -0.944 62.241 63.200 -0.025 0.000 0.852 220 S HN 0.808 nan 8.310 nan 0.000 0.457 221 E N 1.606 121.778 120.200 -0.046 0.000 2.110 221 E HA -0.102 4.232 4.350 -0.027 0.000 0.193 221 E C 2.391 178.955 176.600 -0.061 0.000 0.988 221 E CA 1.439 57.815 56.400 -0.041 0.000 0.804 221 E CB -0.350 29.335 29.700 -0.026 0.000 0.745 221 E HN 0.702 nan 8.360 nan 0.000 0.458 222 Q N -0.151 119.595 119.800 -0.091 0.000 2.046 222 Q HA -0.106 4.218 4.340 -0.027 0.000 0.200 222 Q C 2.260 178.101 176.000 -0.267 0.000 0.975 222 Q CA 1.600 57.322 55.803 -0.135 0.000 0.836 222 Q CB 0.032 28.680 28.738 -0.149 0.000 0.896 222 Q HN 0.214 nan 8.270 nan 0.000 0.428 223 V N 0.988 120.692 119.914 -0.350 0.000 2.427 223 V HA -0.237 3.867 4.120 -0.027 0.000 0.248 223 V C 2.214 178.187 176.094 -0.202 0.000 1.051 223 V CA 1.322 63.342 62.300 -0.467 0.000 1.048 223 V CB -0.659 30.976 31.823 -0.315 0.000 0.666 223 V HN 0.327 nan 8.190 nan 0.000 0.456 224 L N -0.288 120.876 121.223 -0.098 0.000 2.079 224 L HA -0.226 4.098 4.340 -0.027 0.000 0.210 224 L C 2.687 179.554 176.870 -0.006 0.000 1.081 224 L CA 1.791 56.616 54.840 -0.025 0.000 0.752 224 L CB -0.533 41.517 42.059 -0.016 0.000 0.896 224 L HN 0.322 nan 8.230 nan 0.000 0.433 225 K N -0.979 119.413 120.400 -0.013 0.000 2.148 225 K HA -0.128 4.176 4.320 -0.027 0.000 0.204 225 K C 2.053 178.653 176.600 -0.000 0.000 1.050 225 K CA 1.023 57.307 56.287 -0.005 0.000 0.942 225 K CB -0.165 32.324 32.500 -0.018 0.000 0.724 225 K HN 0.061 nan 8.250 nan 0.000 0.446 226 F N 1.745 121.477 119.950 -0.363 0.000 2.091 226 F HA -0.177 4.343 4.527 -0.012 0.000 0.299 226 F C 2.076 177.729 175.800 -0.244 0.000 1.103 226 F CA 1.411 59.047 58.000 -0.607 0.000 1.228 226 F CB -0.407 37.843 39.000 -1.250 0.000 0.984 226 F HN -0.057 nan 8.300 nan 0.000 0.477 227 R N 0.045 120.618 120.500 0.122 0.000 2.339 227 R HA -0.058 4.266 4.340 -0.027 0.000 0.199 227 R C 1.550 177.938 176.300 0.146 0.000 1.018 227 R CA 0.526 56.783 56.100 0.262 0.000 1.036 227 R CB -0.240 30.189 30.300 0.216 0.000 0.899 227 R HN 0.311 nan 8.270 nan 0.000 0.473 228 K N -0.063 120.379 120.400 0.071 0.000 2.393 228 K HA 0.078 4.382 4.320 -0.027 0.000 0.193 228 K C 0.203 176.808 176.600 0.008 0.000 1.026 228 K CA -0.126 56.178 56.287 0.028 0.000 1.064 228 K CB 0.296 32.795 32.500 -0.001 0.000 0.833 228 K HN -0.064 nan 8.250 nan 0.000 0.521 229 L N 1.668 122.903 121.223 0.020 0.000 2.479 229 L HA 0.020 4.344 4.340 -0.027 0.000 0.270 229 L C 0.130 176.982 176.870 -0.030 0.000 1.236 229 L CA 0.665 55.506 54.840 0.000 0.000 0.823 229 L CB 0.058 42.163 42.059 0.076 0.000 1.098 229 L HN 0.128 nan 8.230 nan 0.000 0.500 230 N N 1.169 119.842 118.700 -0.045 0.000 2.321 230 N HA 0.255 4.979 4.740 -0.027 0.000 0.299 230 N C 0.404 175.897 175.510 -0.029 0.000 1.048 230 N CA -0.517 52.509 53.050 -0.040 0.000 0.836 230 N CB 1.348 39.842 38.487 0.012 0.000 1.269 230 N HN 0.411 nan 8.380 nan 0.000 0.486 231 F N 0.474 120.459 119.950 0.058 0.000 2.259 231 F HA -0.082 4.407 4.527 -0.064 0.000 0.298 231 F C 1.664 177.470 175.800 0.009 0.000 1.088 231 F CA 0.192 58.214 58.000 0.037 0.000 1.358 231 F CB 0.110 39.138 39.000 0.048 0.000 1.040 231 F HN 0.508 nan 8.300 nan 0.000 0.505 232 N N 1.139 119.960 118.700 0.201 0.000 2.424 232 N HA 0.166 4.890 4.740 -0.027 0.000 0.257 232 N C 0.209 175.754 175.510 0.059 0.000 1.250 232 N CA 0.126 53.241 53.050 0.107 0.000 0.946 232 N CB 0.672 39.212 38.487 0.088 0.000 1.175 232 N HN 0.030 nan 8.380 nan 0.000 0.477 233 G N -0.799 108.021 108.800 0.034 0.000 2.528 233 G HA2 0.115 4.059 3.960 -0.027 0.000 0.289 233 G HA3 0.115 4.059 3.960 -0.027 0.000 0.289 233 G C -0.385 174.521 174.900 0.010 0.000 1.192 233 G CA -0.581 44.528 45.100 0.014 0.000 0.921 233 G HN 0.737 nan 8.290 nan 0.000 0.512 234 E N -0.484 119.716 120.200 0.001 0.000 2.502 234 E HA 0.259 4.593 4.350 -0.027 0.000 0.261 234 E C 1.368 177.969 176.600 0.002 0.000 0.974 234 E CA 1.013 57.412 56.400 -0.002 0.000 0.936 234 E CB 0.009 29.704 29.700 -0.008 0.000 0.926 234 E HN 1.077 nan 8.360 nan 0.000 0.459 235 G N 3.485 112.287 108.800 0.004 0.000 2.155 235 G HA2 -0.302 3.642 3.960 -0.027 0.000 0.257 235 G HA3 -0.302 3.642 3.960 -0.027 0.000 0.257 235 G C -0.071 174.834 174.900 0.009 0.000 0.983 235 G CA 0.628 45.730 45.100 0.005 0.000 0.676 235 G HN 0.600 nan 8.290 nan 0.000 0.528 236 E N 0.237 120.445 120.200 0.014 0.000 2.232 236 E HA 0.492 4.826 4.350 -0.027 0.000 0.264 236 E C -2.399 174.217 176.600 0.027 0.000 0.973 236 E CA -2.195 54.217 56.400 0.020 0.000 0.849 236 E CB 1.062 30.776 29.700 0.023 0.000 1.198 236 E HN 0.090 nan 8.360 nan 0.000 0.407 237 P HA -0.046 nan 4.420 nan 0.000 0.265 237 P C -0.848 176.482 177.300 0.050 0.000 1.193 237 P CA 0.222 63.344 63.100 0.036 0.000 0.765 237 P CB 0.392 32.113 31.700 0.036 0.000 0.823 238 E N 2.218 122.448 120.200 0.049 0.000 2.299 238 E HA 0.009 4.343 4.350 -0.027 0.000 0.272 238 E C -0.458 176.193 176.600 0.085 0.000 1.043 238 E CA -0.013 56.422 56.400 0.059 0.000 0.895 238 E CB 0.283 30.010 29.700 0.045 0.000 1.011 238 E HN 0.341 nan 8.360 nan 0.000 0.432 239 E N 5.441 125.711 120.200 0.117 0.000 2.235 239 E HA 0.191 4.525 4.350 -0.027 0.000 0.252 239 E C -0.739 175.959 176.600 0.164 0.000 0.886 239 E CA -0.571 55.940 56.400 0.184 0.000 0.767 239 E CB 0.793 30.650 29.700 0.262 0.000 1.205 239 E HN 0.569 nan 8.360 nan 0.000 0.421 240 L N 4.324 125.615 121.223 0.113 0.000 2.499 240 L HA 0.098 4.422 4.340 -0.027 0.000 0.273 240 L C 0.910 177.666 176.870 -0.191 0.000 1.195 240 L CA 0.440 55.291 54.840 0.019 0.000 0.882 240 L CB 0.372 42.472 42.059 0.068 0.000 1.133 240 L HN 0.579 nan 8.230 nan 0.000 0.483 241 M N 6.377 125.708 119.600 -0.449 0.000 2.821 241 M HA 0.259 4.723 4.480 -0.027 0.000 0.305 241 M C -0.715 175.356 176.300 -0.382 0.000 1.466 241 M CA -0.214 54.440 55.300 -1.077 0.000 1.526 241 M CB -0.232 31.961 32.600 -0.678 0.000 1.321 241 M HN 0.452 nan 8.290 nan 0.000 0.492 242 V N 0.761 120.504 119.914 -0.285 0.000 3.078 242 V HA 0.568 4.671 4.120 -0.027 0.000 0.311 242 V C -0.296 175.814 176.094 0.027 0.000 1.138 242 V CA -0.933 61.347 62.300 -0.034 0.000 1.007 242 V CB 1.955 33.883 31.823 0.175 0.000 1.045 242 V HN 0.721 nan 8.190 nan 0.000 0.432 243 D N 2.025 122.463 120.400 0.063 0.000 2.723 243 D HA -0.156 4.468 4.640 -0.027 0.000 0.236 243 D C 0.269 176.422 176.300 -0.246 0.000 1.138 243 D CA 1.379 55.462 54.000 0.138 0.000 0.676 243 D CB -0.938 39.943 40.800 0.135 0.000 1.069 243 D HN 1.072 nan 8.370 nan 0.000 0.430 244 N N 0.360 118.832 118.700 -0.381 0.000 2.802 244 N HA 0.050 4.774 4.740 -0.027 0.000 0.288 244 N C -0.102 175.073 175.510 -0.558 0.000 1.268 244 N CA -0.548 51.851 53.050 -1.086 0.000 1.035 244 N CB -0.465 37.608 38.487 -0.689 0.000 1.353 244 N HN 0.418 nan 8.380 nan 0.000 0.522 245 W N -0.530 120.614 121.300 -0.260 0.000 2.666 245 W HA 0.530 5.173 4.660 -0.028 0.000 0.334 245 W C -0.401 176.251 176.519 0.221 0.000 1.051 245 W CA -1.122 56.268 57.345 0.076 0.000 1.224 245 W CB 0.677 30.183 29.460 0.077 0.000 1.405 245 W HN -0.135 nan 8.180 nan 0.000 0.513 246 R N 4.449 125.190 120.500 0.402 0.000 2.308 246 R HA 0.336 4.660 4.340 -0.027 0.000 0.305 246 R C -2.032 174.428 176.300 0.266 0.000 1.053 246 R CA -1.383 54.841 56.100 0.207 0.000 0.957 246 R CB 1.134 31.584 30.300 0.250 0.000 1.022 246 R HN 0.192 nan 8.270 nan 0.000 0.461 247 P HA 0.064 nan 4.420 nan 0.000 0.274 247 P C -0.965 176.394 177.300 0.098 0.000 1.256 247 P CA -0.338 62.919 63.100 0.262 0.000 0.795 247 P CB 0.547 32.337 31.700 0.148 0.000 1.038 248 A N 1.844 124.706 122.820 0.070 0.000 2.565 248 A HA 0.092 4.396 4.320 -0.027 0.000 0.237 248 A C 0.450 178.016 177.584 -0.030 0.000 1.053 248 A CA 0.369 52.393 52.037 -0.021 0.000 0.755 248 A CB -0.507 18.474 19.000 -0.031 0.000 0.980 248 A HN 0.441 nan 8.150 nan 0.000 0.506 249 Q N 0.911 120.680 119.800 -0.052 0.000 2.297 249 Q HA 0.483 4.807 4.340 -0.027 0.000 0.269 249 Q C -2.573 173.401 176.000 -0.043 0.000 1.051 249 Q CA -2.147 53.635 55.803 -0.035 0.000 0.869 249 Q CB 0.469 29.201 28.738 -0.010 0.000 1.346 249 Q HN 0.477 nan 8.270 nan 0.000 0.457 250 P HA -0.039 nan 4.420 nan 0.000 0.264 250 P C 0.530 177.812 177.300 -0.029 0.000 1.193 250 P CA 0.003 63.085 63.100 -0.030 0.000 0.763 250 P CB 0.438 32.127 31.700 -0.019 0.000 0.810 251 L N 4.729 125.924 121.223 -0.048 0.000 2.109 251 L HA -0.078 4.246 4.340 -0.027 0.000 0.207 251 L C 0.537 177.402 176.870 -0.008 0.000 1.086 251 L CA 1.059 55.867 54.840 -0.053 0.000 0.760 251 L CB -1.021 40.989 42.059 -0.082 0.000 0.910 251 L HN 0.452 nan 8.230 nan 0.000 0.437 252 K N 1.500 121.896 120.400 -0.006 0.000 4.771 252 K HA -0.368 3.936 4.320 -0.027 0.000 0.393 252 K C 0.448 177.060 176.600 0.021 0.000 0.791 252 K CA 0.925 57.216 56.287 0.007 0.000 0.923 252 K CB -1.879 30.628 32.500 0.011 0.000 1.987 252 K HN 0.778 nan 8.250 nan 0.000 0.311 253 N N 0.878 119.588 118.700 0.017 0.000 2.849 253 N HA -0.234 4.490 4.740 -0.027 0.000 0.200 253 N C -0.791 174.742 175.510 0.038 0.000 1.129 253 N CA 1.911 54.977 53.050 0.026 0.000 1.320 253 N CB -0.852 37.653 38.487 0.031 0.000 0.945 253 N HN 0.799 nan 8.380 nan 0.000 0.554 254 R N 1.256 121.785 120.500 0.048 0.000 2.643 254 R HA 0.257 4.581 4.340 -0.027 0.000 0.270 254 R C 0.046 176.381 176.300 0.057 0.000 1.061 254 R CA 0.320 56.466 56.100 0.076 0.000 1.107 254 R CB 0.360 30.731 30.300 0.118 0.000 0.999 254 R HN 0.348 nan 8.270 nan 0.000 0.460 255 Q N 1.904 121.754 119.800 0.082 0.000 2.333 255 Q HA 0.393 4.717 4.340 -0.027 0.000 0.267 255 Q C -0.666 175.402 176.000 0.114 0.000 1.012 255 Q CA -0.591 55.254 55.803 0.069 0.000 0.824 255 Q CB 2.281 31.053 28.738 0.058 0.000 1.290 255 Q HN 0.451 nan 8.270 nan 0.000 0.449 256 I N 2.686 123.309 120.570 0.089 0.000 2.331 256 I HA 0.308 4.462 4.170 -0.027 0.000 0.292 256 I C -0.157 176.055 176.117 0.157 0.000 0.998 256 I CA -0.433 60.958 61.300 0.151 0.000 1.267 256 I CB 0.931 38.966 38.000 0.058 0.000 1.386 256 I HN 0.308 nan 8.210 nan 0.000 0.476 257 K N 4.864 125.383 120.400 0.199 0.000 2.156 257 K HA 0.771 5.075 4.320 -0.027 0.000 0.254 257 K C -0.661 176.014 176.600 0.124 0.000 0.950 257 K CA -0.683 55.673 56.287 0.115 0.000 0.849 257 K CB 2.288 34.826 32.500 0.064 0.000 1.100 257 K HN 0.677 nan 8.250 nan 0.000 0.434 258 A N 0.795 123.582 122.820 -0.054 0.000 2.324 258 A HA 0.270 4.574 4.320 -0.027 0.000 0.330 258 A C 0.757 178.081 177.584 -0.434 0.000 1.165 258 A CA -0.589 51.227 52.037 -0.368 0.000 0.813 258 A CB 0.896 19.466 19.000 -0.717 0.000 1.197 258 A HN 0.796 nan 8.150 nan 0.000 0.484 259 S N 0.831 116.163 115.700 -0.613 0.000 2.562 259 S HA 0.224 4.678 4.470 -0.027 0.000 0.221 259 S C 0.173 174.768 174.600 -0.009 0.000 0.975 259 S CA 0.302 58.212 58.200 -0.484 0.000 0.918 259 S CB -0.716 61.798 63.200 -1.142 0.000 0.772 259 S HN 1.001 nan 8.310 nan 0.000 0.531 260 F N -0.452 119.455 119.950 -0.073 0.000 2.577 260 F HA 0.781 5.291 4.527 -0.027 0.000 0.318 260 F C -0.072 175.594 175.800 -0.222 0.000 1.065 260 F CA -1.657 56.254 58.000 -0.148 0.000 0.929 260 F CB 1.027 39.887 39.000 -0.232 0.000 1.237 260 F HN -0.352 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.190 120.400 -0.350 0.000 2.780 261 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 261 K CA 0.000 56.018 56.287 -0.448 0.000 0.838 261 K CB 0.000 32.182 32.500 -0.531 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543