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 1ks3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSMRM MQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.732 176.300 -0.946 0.000 1.140 1 M CA 0.000 54.794 55.300 -0.844 0.000 0.988 1 M CB 0.000 31.827 32.600 -1.289 0.000 1.302 2 N N 2.175 120.449 118.700 -0.711 0.000 2.972 2 N HA 0.533 5.272 4.740 -0.001 0.000 0.262 2 N C 0.016 175.379 175.510 -0.245 0.000 1.478 2 N CA -0.697 52.142 53.050 -0.352 0.000 0.841 2 N CB 0.365 38.815 38.487 -0.061 0.000 1.512 2 N HN 0.643 nan 8.380 nan 0.000 0.548 3 I N -0.359 120.182 120.570 -0.048 0.000 2.185 3 I HA -0.148 4.022 4.170 -0.001 0.000 0.246 3 I C 1.175 177.160 176.117 -0.220 0.000 1.088 3 I CA 1.610 62.823 61.300 -0.145 0.000 1.347 3 I CB -0.480 37.376 38.000 -0.239 0.000 1.041 3 I HN 0.611 nan 8.210 nan 0.000 0.415 4 F N 0.809 120.705 119.950 -0.091 0.000 2.113 4 F HA -0.157 4.370 4.527 -0.001 0.000 0.297 4 F C 2.515 178.385 175.800 0.116 0.000 1.103 4 F CA 1.818 59.820 58.000 0.003 0.000 1.248 4 F CB -0.735 38.234 39.000 -0.052 0.000 0.999 4 F HN 0.120 nan 8.300 nan 0.000 0.475 5 E N -0.216 120.064 120.200 0.134 0.000 2.106 5 E HA -0.232 4.117 4.350 -0.001 0.000 0.192 5 E C 2.202 178.766 176.600 -0.060 0.000 0.984 5 E CA 1.149 57.557 56.400 0.013 0.000 0.806 5 E CB -0.273 29.354 29.700 -0.121 0.000 0.750 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.695 120.191 119.600 -0.174 0.000 2.067 6 M HA -0.170 4.309 4.480 -0.001 0.000 0.260 6 M C 2.112 178.362 176.300 -0.084 0.000 1.069 6 M CA 1.494 56.634 55.300 -0.267 0.000 1.117 6 M CB 0.040 32.456 32.600 -0.308 0.000 1.334 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 L N -0.340 120.849 121.223 -0.057 0.000 2.141 7 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 7 L C 2.549 179.362 176.870 -0.096 0.000 1.094 7 L CA 0.921 55.709 54.840 -0.087 0.000 0.763 7 L CB -0.513 41.421 42.059 -0.210 0.000 0.908 7 L HN 0.331 nan 8.230 nan 0.000 0.437 8 R N 0.669 121.143 120.500 -0.044 0.000 2.152 8 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 8 R C 1.931 178.195 176.300 -0.061 0.000 1.117 8 R CA 1.484 57.493 56.100 -0.151 0.000 0.981 8 R CB -0.344 29.919 30.300 -0.061 0.000 0.870 8 R HN 0.305 nan 8.270 nan 0.000 0.451 9 I N 0.025 120.607 120.570 0.020 0.000 2.333 9 I HA -0.159 4.011 4.170 -0.001 0.000 0.246 9 I C 1.381 177.546 176.117 0.081 0.000 1.106 9 I CA 1.150 62.493 61.300 0.071 0.000 1.411 9 I CB -0.189 37.913 38.000 0.169 0.000 1.082 9 I HN 0.151 nan 8.210 nan 0.000 0.420 10 D N 0.523 120.998 120.400 0.124 0.000 2.178 10 D HA -0.138 4.501 4.640 -0.001 0.000 0.202 10 D C 2.040 178.387 176.300 0.079 0.000 0.974 10 D CA 1.089 55.165 54.000 0.126 0.000 0.841 10 D CB 0.026 40.939 40.800 0.188 0.000 0.953 10 D HN 0.290 nan 8.370 nan 0.000 0.478 11 E N -0.194 120.026 120.200 0.034 0.000 2.307 11 E HA 0.215 4.565 4.350 -0.001 0.000 0.195 11 E C 1.349 177.955 176.600 0.011 0.000 0.975 11 E CA 0.517 56.951 56.400 0.056 0.000 0.878 11 E CB 0.634 30.360 29.700 0.043 0.000 0.845 11 E HN 0.195 nan 8.360 nan 0.000 0.488 12 G N 1.489 110.262 108.800 -0.045 0.000 2.741 12 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.222 12 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.222 12 G C -0.915 173.927 174.900 -0.098 0.000 1.364 12 G CA -0.130 44.924 45.100 -0.077 0.000 0.866 12 G HN 0.200 nan 8.290 nan 0.000 0.555 13 L N -0.055 121.110 121.223 -0.098 0.000 2.441 13 L HA 0.842 5.181 4.340 -0.001 0.000 0.270 13 L C -0.049 176.778 176.870 -0.072 0.000 0.973 13 L CA -0.639 54.158 54.840 -0.072 0.000 0.842 13 L CB 1.514 43.535 42.059 -0.064 0.000 1.239 13 L HN 0.764 nan 8.230 nan 0.000 0.406 14 R N 5.399 125.882 120.500 -0.029 0.000 2.561 14 R HA 0.496 4.835 4.340 -0.001 0.000 0.297 14 R C -0.156 176.213 176.300 0.116 0.000 0.969 14 R CA -0.696 55.397 56.100 -0.011 0.000 0.879 14 R CB 2.035 32.211 30.300 -0.207 0.000 1.178 14 R HN 0.749 nan 8.270 nan 0.000 0.445 15 L N 1.314 122.586 121.223 0.082 0.000 2.640 15 L HA 0.205 4.545 4.340 -0.001 0.000 0.230 15 L C 0.301 177.231 176.870 0.100 0.000 1.123 15 L CA 0.148 55.039 54.840 0.086 0.000 0.900 15 L CB 0.010 42.098 42.059 0.048 0.000 1.146 15 L HN 0.289 nan 8.230 nan 0.000 0.484 16 K N 0.982 121.465 120.400 0.138 0.000 2.259 16 K HA 0.438 4.758 4.320 -0.001 0.000 0.249 16 K C -0.267 176.458 176.600 0.209 0.000 0.942 16 K CA -0.592 55.775 56.287 0.133 0.000 0.816 16 K CB 1.203 33.765 32.500 0.103 0.000 1.155 16 K HN -0.114 nan 8.250 nan 0.000 0.428 17 I N 4.710 125.361 120.570 0.135 0.000 2.948 17 I HA -0.070 4.099 4.170 -0.001 0.000 0.303 17 I C -0.099 176.161 176.117 0.239 0.000 1.224 17 I CA 0.783 62.156 61.300 0.121 0.000 1.442 17 I CB -0.107 37.902 38.000 0.014 0.000 1.328 17 I HN 0.700 nan 8.210 nan 0.000 0.578 18 Y N 3.825 124.239 120.300 0.190 0.000 2.655 18 Y HA 0.567 5.116 4.550 -0.001 0.000 0.336 18 Y C -1.386 174.630 175.900 0.193 0.000 1.154 18 Y CA -1.613 56.590 58.100 0.172 0.000 1.055 18 Y CB 0.898 39.417 38.460 0.099 0.000 1.295 18 Y HN 0.261 nan 8.280 nan 0.000 0.465 19 K N 2.796 123.313 120.400 0.194 0.000 2.211 19 K HA 0.195 4.515 4.320 -0.001 0.000 0.275 19 K C -0.778 175.897 176.600 0.125 0.000 1.024 19 K CA -0.699 55.590 56.287 0.003 0.000 0.887 19 K CB 1.263 33.698 32.500 -0.108 0.000 1.084 19 K HN 0.870 nan 8.250 nan 0.000 0.463 20 D N 1.195 121.603 120.400 0.015 0.000 2.380 20 D HA -0.080 4.560 4.640 -0.001 0.000 0.254 20 D C 1.145 177.465 176.300 0.034 0.000 1.288 20 D CA -0.116 53.957 54.000 0.122 0.000 1.008 20 D CB 0.172 41.031 40.800 0.099 0.000 1.099 20 D HN 0.562 nan 8.370 nan 0.000 0.537 21 T N -2.507 112.076 114.554 0.047 0.000 2.822 21 T HA -0.197 4.153 4.350 -0.001 0.000 0.270 21 T C 1.096 175.743 174.700 -0.089 0.000 1.064 21 T CA 1.313 63.410 62.100 -0.005 0.000 1.131 21 T CB -0.362 68.518 68.868 0.020 0.000 0.858 21 T HN 0.559 nan 8.240 nan 0.000 0.483 22 E N 1.072 121.163 120.200 -0.181 0.000 2.479 22 E HA 0.283 4.633 4.350 -0.001 0.000 0.193 22 E C 1.494 177.690 176.600 -0.674 0.000 1.049 22 E CA 0.350 56.501 56.400 -0.415 0.000 0.870 22 E CB 0.003 29.408 29.700 -0.492 0.000 0.944 22 E HN 0.718 nan 8.360 nan 0.000 0.492 23 G N 1.499 110.012 108.800 -0.479 0.000 2.149 23 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.235 23 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.235 23 G C -0.327 174.268 174.900 -0.509 0.000 1.018 23 G CA -0.099 44.744 45.100 -0.428 0.000 0.728 23 G HN 0.311 nan 8.290 nan 0.000 0.508 24 Y N -0.897 119.270 120.300 -0.222 0.000 2.361 24 Y HA 0.558 5.108 4.550 -0.001 0.000 0.332 24 Y C 0.926 176.663 175.900 -0.270 0.000 1.101 24 Y CA -1.459 56.487 58.100 -0.256 0.000 1.137 24 Y CB 1.066 39.452 38.460 -0.124 0.000 1.207 24 Y HN 0.182 nan 8.280 nan 0.000 0.463 25 Y N 2.031 122.388 120.300 0.095 0.000 2.544 25 Y HA 0.135 4.685 4.550 -0.001 0.000 0.330 25 Y C 0.444 176.270 175.900 -0.124 0.000 1.136 25 Y CA 0.216 58.289 58.100 -0.044 0.000 1.417 25 Y CB 0.524 38.977 38.460 -0.011 0.000 1.229 25 Y HN 0.536 nan 8.280 nan 0.000 0.532 26 T N 4.828 119.298 114.554 -0.140 0.000 2.865 26 T HA 0.700 5.049 4.350 -0.001 0.000 0.294 26 T C -1.164 173.284 174.700 -0.421 0.000 1.119 26 T CA -0.737 61.154 62.100 -0.348 0.000 1.007 26 T CB 2.213 70.696 68.868 -0.641 0.000 1.225 26 T HN 0.553 nan 8.240 nan 0.000 0.515 27 I N -0.789 119.701 120.570 -0.133 0.000 3.149 27 I HA 0.561 4.731 4.170 -0.001 0.000 0.310 27 I C 0.488 176.783 176.117 0.296 0.000 1.343 27 I CA 0.282 61.653 61.300 0.118 0.000 0.955 27 I CB 1.585 39.657 38.000 0.120 0.000 1.309 27 I HN 0.923 nan 8.210 nan 0.000 0.478 28 G N 3.694 112.679 108.800 0.308 0.000 2.531 28 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.274 28 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.274 28 G C -0.150 174.871 174.900 0.202 0.000 1.159 28 G CA 0.296 45.522 45.100 0.210 0.000 0.969 28 G HN 0.734 nan 8.290 nan 0.000 0.554 29 I N 2.861 123.512 120.570 0.135 0.000 2.325 29 I HA 0.462 4.632 4.170 -0.001 0.000 0.285 29 I C 1.423 177.675 176.117 0.225 0.000 1.128 29 I CA 0.855 62.149 61.300 -0.010 0.000 1.261 29 I CB 0.136 37.833 38.000 -0.505 0.000 1.529 29 I HN 1.781 nan 8.210 nan 0.000 0.557 30 G N 2.728 111.727 108.800 0.332 0.000 2.221 30 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.265 30 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.265 30 G C 0.124 175.206 174.900 0.303 0.000 1.041 30 G CA 0.007 45.347 45.100 0.400 0.000 0.807 30 G HN 0.724 nan 8.290 nan 0.000 0.502 31 H N -0.464 118.711 119.070 0.174 0.000 2.846 31 H HA 0.521 5.076 4.556 -0.001 0.000 0.278 31 H C 0.639 175.969 175.328 0.004 0.000 1.117 31 H CA -0.799 55.293 56.048 0.075 0.000 1.406 31 H CB 0.521 30.346 29.762 0.104 0.000 1.445 31 H HN 0.396 nan 8.280 nan 0.000 0.469 32 L N 5.777 126.746 121.223 -0.424 0.000 2.477 32 L HA 0.083 4.422 4.340 -0.001 0.000 0.272 32 L C -0.169 176.539 176.870 -0.271 0.000 1.157 32 L CA 0.425 55.104 54.840 -0.269 0.000 0.889 32 L CB 0.253 42.172 42.059 -0.234 0.000 1.158 32 L HN 0.858 nan 8.230 nan 0.000 0.473 33 L N 3.319 124.493 121.223 -0.081 0.000 2.168 33 L HA 0.225 4.564 4.340 -0.001 0.000 0.203 33 L C 0.877 177.730 176.870 -0.029 0.000 1.078 33 L CA 0.817 55.650 54.840 -0.011 0.000 0.780 33 L CB -0.075 42.025 42.059 0.068 0.000 0.939 33 L HN 0.813 nan 8.230 nan 0.000 0.451 34 T N -2.081 112.466 114.554 -0.011 0.000 2.886 34 T HA 0.199 4.549 4.350 -0.001 0.000 0.330 34 T C -0.151 174.492 174.700 -0.095 0.000 1.488 34 T CA -0.662 61.419 62.100 -0.032 0.000 1.054 34 T CB 1.522 70.417 68.868 0.045 0.000 1.348 34 T HN -0.029 nan 8.240 nan 0.000 0.489 35 K N 1.000 121.274 120.400 -0.209 0.000 2.365 35 K HA 0.147 4.467 4.320 -0.001 0.000 0.197 35 K C 1.176 177.746 176.600 -0.049 0.000 1.042 35 K CA 0.164 56.215 56.287 -0.392 0.000 0.987 35 K CB 0.138 32.295 32.500 -0.571 0.000 0.779 35 K HN 0.518 nan 8.250 nan 0.000 0.484 36 S N 1.256 116.977 115.700 0.034 0.000 2.593 36 S HA 0.116 4.585 4.470 -0.001 0.000 0.269 36 S C -1.954 172.766 174.600 0.200 0.000 1.334 36 S CA -1.236 57.025 58.200 0.102 0.000 1.015 36 S CB 0.866 64.107 63.200 0.068 0.000 0.912 36 S HN -0.153 nan 8.310 nan 0.000 0.541 37 P HA 0.208 nan 4.420 nan 0.000 0.240 37 P C -0.106 177.375 177.300 0.302 0.000 1.190 37 P CA 0.212 63.429 63.100 0.195 0.000 0.781 37 P CB 0.177 31.941 31.700 0.108 0.000 0.931 38 S N 0.379 116.213 115.700 0.223 0.000 2.489 38 S HA 0.167 4.637 4.470 -0.001 0.000 0.277 38 S C 1.023 175.653 174.600 0.049 0.000 1.230 38 S CA -0.515 57.763 58.200 0.131 0.000 1.053 38 S CB 0.132 63.366 63.200 0.057 0.000 0.955 38 S HN -0.106 nan 8.310 nan 0.000 0.488 39 L N 5.872 127.040 121.223 -0.091 0.000 2.291 39 L HA 0.055 4.395 4.340 -0.001 0.000 0.214 39 L C 1.671 178.381 176.870 -0.267 0.000 1.120 39 L CA 1.616 56.188 54.840 -0.446 0.000 0.799 39 L CB -0.520 41.362 42.059 -0.295 0.000 0.925 39 L HN 0.604 nan 8.230 nan 0.000 0.446 40 N N 0.205 118.831 118.700 -0.125 0.000 2.109 40 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 40 N C 1.849 177.317 175.510 -0.070 0.000 1.034 40 N CA 1.455 54.457 53.050 -0.079 0.000 0.846 40 N CB -0.324 38.141 38.487 -0.037 0.000 1.010 40 N HN 0.454 nan 8.380 nan 0.000 0.425 41 A N 1.408 124.202 122.820 -0.043 0.000 1.948 41 A HA -0.084 4.235 4.320 -0.001 0.000 0.220 41 A C 2.383 179.941 177.584 -0.044 0.000 1.177 41 A CA 2.053 54.077 52.037 -0.023 0.000 0.636 41 A CB -0.737 18.271 19.000 0.013 0.000 0.815 41 A HN 0.356 nan 8.150 nan 0.000 0.449 42 A N -0.427 122.327 122.820 -0.111 0.000 1.902 42 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 42 A C 2.119 179.636 177.584 -0.112 0.000 1.181 42 A CA 1.851 53.802 52.037 -0.143 0.000 0.623 42 A CB -0.403 18.345 19.000 -0.421 0.000 0.818 42 A HN 0.539 nan 8.150 nan 0.000 0.443 43 K N -0.395 119.926 120.400 -0.132 0.000 2.057 43 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 43 K C 2.487 179.061 176.600 -0.044 0.000 1.050 43 K CA 1.362 57.599 56.287 -0.082 0.000 0.935 43 K CB -0.192 32.259 32.500 -0.082 0.000 0.715 43 K HN 0.479 nan 8.250 nan 0.000 0.439 44 S N 0.909 116.586 115.700 -0.040 0.000 2.356 44 S HA -0.162 4.307 4.470 -0.001 0.000 0.223 44 S C 1.854 176.448 174.600 -0.010 0.000 1.032 44 S CA 1.200 59.388 58.200 -0.021 0.000 1.005 44 S CB -0.124 63.065 63.200 -0.019 0.000 0.867 44 S HN 0.176 nan 8.310 nan 0.000 0.449 45 E N 0.943 121.139 120.200 -0.007 0.000 2.077 45 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 45 E C 2.088 178.702 176.600 0.023 0.000 0.989 45 E CA 0.953 57.360 56.400 0.013 0.000 0.800 45 E CB -0.716 28.996 29.700 0.020 0.000 0.746 45 E HN 0.516 nan 8.360 nan 0.000 0.452 46 L N 1.706 122.936 121.223 0.012 0.000 2.079 46 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 46 L C 1.492 178.365 176.870 0.005 0.000 1.081 46 L CA 1.924 56.774 54.840 0.017 0.000 0.752 46 L CB -0.410 41.651 42.059 0.004 0.000 0.896 46 L HN -0.088 nan 8.230 nan 0.000 0.433 47 D N -0.568 119.831 120.400 -0.002 0.000 2.149 47 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 47 D C 2.127 178.426 176.300 -0.002 0.000 0.972 47 D CA 1.192 55.189 54.000 -0.004 0.000 0.835 47 D CB 0.016 40.811 40.800 -0.007 0.000 0.966 47 D HN 0.404 nan 8.370 nan 0.000 0.476 48 K N 0.765 121.166 120.400 0.002 0.000 2.097 48 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 48 K C 1.872 178.475 176.600 0.006 0.000 1.049 48 K CA 1.424 57.714 56.287 0.005 0.000 0.933 48 K CB 0.005 32.510 32.500 0.009 0.000 0.717 48 K HN 0.018 nan 8.250 nan 0.000 0.442 49 A N 0.790 123.615 122.820 0.008 0.000 1.898 49 A HA -0.018 4.302 4.320 -0.001 0.000 0.214 49 A C 2.001 179.571 177.584 -0.023 0.000 1.183 49 A CA 0.935 52.970 52.037 -0.003 0.000 0.622 49 A CB -0.252 18.745 19.000 -0.004 0.000 0.824 49 A HN 0.295 nan 8.150 nan 0.000 0.444 50 I N -1.009 119.549 120.570 -0.020 0.000 2.716 50 I HA 0.050 4.219 4.170 -0.001 0.000 0.259 50 I C 1.781 177.892 176.117 -0.010 0.000 1.172 50 I CA 1.497 62.785 61.300 -0.020 0.000 1.478 50 I CB -1.306 36.684 38.000 -0.015 0.000 1.104 50 I HN 0.533 nan 8.210 nan 0.000 0.439 51 G N 2.732 111.528 108.800 -0.007 0.000 2.149 51 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.235 51 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.235 51 G C 0.378 175.276 174.900 -0.003 0.000 1.018 51 G CA 0.511 45.609 45.100 -0.004 0.000 0.728 51 G HN 0.598 nan 8.290 nan 0.000 0.508 52 R N -1.918 118.580 120.500 -0.004 0.000 2.752 52 R HA 0.425 4.764 4.340 -0.001 0.000 0.277 52 R C -1.567 174.730 176.300 -0.003 0.000 1.024 52 R CA -0.837 55.261 56.100 -0.003 0.000 0.866 52 R CB 0.021 30.320 30.300 -0.002 0.000 1.278 52 R HN 0.030 nan 8.270 nan 0.000 0.473 53 N N 0.665 119.363 118.700 -0.003 0.000 2.439 53 N HA 0.081 4.820 4.740 -0.001 0.000 0.243 53 N C 0.683 176.191 175.510 -0.003 0.000 1.088 53 N CA 0.250 53.297 53.050 -0.004 0.000 0.940 53 N CB 1.482 39.966 38.487 -0.004 0.000 1.180 53 N HN 0.647 nan 8.380 nan 0.000 0.505 54 T N 0.294 114.845 114.554 -0.004 0.000 3.035 54 T HA -0.027 4.322 4.350 -0.001 0.000 0.259 54 T C 0.964 175.664 174.700 -0.001 0.000 1.078 54 T CA 0.502 62.602 62.100 -0.001 0.000 1.132 54 T CB -0.233 68.635 68.868 -0.000 0.000 0.900 54 T HN 0.604 nan 8.240 nan 0.000 0.480 55 N N 0.784 119.480 118.700 -0.006 0.000 2.741 55 N HA -0.159 4.580 4.740 -0.001 0.000 0.250 55 N C 0.946 176.451 175.510 -0.008 0.000 1.115 55 N CA 1.545 54.590 53.050 -0.008 0.000 0.724 55 N CB -1.632 36.853 38.487 -0.003 0.000 1.090 55 N HN 1.264 nan 8.380 nan 0.000 0.558 56 G N -2.830 105.964 108.800 -0.010 0.000 2.159 56 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.256 56 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.256 56 G C -0.084 174.826 174.900 0.017 0.000 0.977 56 G CA 0.346 45.442 45.100 -0.007 0.000 0.652 56 G HN 1.020 nan 8.290 nan 0.000 0.531 57 V N 1.828 121.752 119.914 0.017 0.000 2.709 57 V HA 0.795 4.915 4.120 -0.001 0.000 0.308 57 V C 0.438 176.547 176.094 0.025 0.000 1.062 57 V CA -0.398 61.919 62.300 0.028 0.000 0.901 57 V CB 1.941 33.778 31.823 0.023 0.000 1.003 57 V HN 0.736 nan 8.190 nan 0.000 0.425 58 I N 0.980 121.569 120.570 0.033 0.000 3.108 58 I HA 0.891 5.060 4.170 -0.001 0.000 0.312 58 I C 0.231 176.364 176.117 0.027 0.000 1.095 58 I CA -0.593 60.723 61.300 0.026 0.000 1.000 58 I CB 2.537 40.553 38.000 0.027 0.000 1.229 58 I HN 0.659 nan 8.210 nan 0.000 0.454 59 T N -0.777 113.790 114.554 0.021 0.000 2.884 59 T HA 0.318 4.667 4.350 -0.001 0.000 0.277 59 T C 0.808 175.524 174.700 0.026 0.000 0.976 59 T CA -0.284 61.828 62.100 0.021 0.000 0.956 59 T CB 1.670 70.547 68.868 0.015 0.000 1.113 59 T HN 0.911 nan 8.240 nan 0.000 0.554 60 K N 0.165 120.579 120.400 0.024 0.000 2.057 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 60 K C 1.893 178.514 176.600 0.034 0.000 1.049 60 K CA 1.809 58.113 56.287 0.027 0.000 0.931 60 K CB -0.496 32.015 32.500 0.018 0.000 0.714 60 K HN 0.654 nan 8.250 nan 0.000 0.440 61 D N 0.519 120.935 120.400 0.026 0.000 2.106 61 D HA -0.188 4.452 4.640 -0.001 0.000 0.191 61 D C 1.727 178.047 176.300 0.033 0.000 0.997 61 D CA 1.639 55.654 54.000 0.026 0.000 0.834 61 D CB 0.063 40.872 40.800 0.014 0.000 0.956 61 D HN 0.432 nan 8.370 nan 0.000 0.448 62 E N 0.531 120.747 120.200 0.027 0.000 2.106 62 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 62 E C 2.146 178.768 176.600 0.037 0.000 0.984 62 E CA 0.735 57.149 56.400 0.023 0.000 0.806 62 E CB -0.045 29.663 29.700 0.012 0.000 0.750 62 E HN 0.191 nan 8.360 nan 0.000 0.458 63 A N 1.528 124.381 122.820 0.054 0.000 1.908 63 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 63 A C 1.945 179.615 177.584 0.143 0.000 1.181 63 A CA 1.712 53.798 52.037 0.082 0.000 0.627 63 A CB -0.448 18.595 19.000 0.071 0.000 0.818 63 A HN 0.167 nan 8.150 nan 0.000 0.445 64 E N -0.895 119.387 120.200 0.137 0.000 2.204 64 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 64 E C 2.055 178.764 176.600 0.182 0.000 0.989 64 E CA 1.174 57.696 56.400 0.203 0.000 0.824 64 E CB -0.043 29.740 29.700 0.137 0.000 0.756 64 E HN 0.663 nan 8.360 nan 0.000 0.477 65 K N 0.753 121.217 120.400 0.105 0.000 2.062 65 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 65 K C 2.001 178.657 176.600 0.094 0.000 1.051 65 K CA 0.679 57.011 56.287 0.076 0.000 0.941 65 K CB 0.058 32.578 32.500 0.034 0.000 0.719 65 K HN 0.059 nan 8.250 nan 0.000 0.440 66 L N 0.229 121.495 121.223 0.072 0.000 2.079 66 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 66 L C 2.356 179.379 176.870 0.256 0.000 1.081 66 L CA 1.399 56.257 54.840 0.029 0.000 0.752 66 L CB -0.504 41.445 42.059 -0.183 0.000 0.896 66 L HN 0.257 nan 8.230 nan 0.000 0.433 67 F N 0.999 121.045 119.950 0.159 0.000 2.102 67 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 67 F C 2.495 178.483 175.800 0.314 0.000 1.105 67 F CA 1.216 59.381 58.000 0.274 0.000 1.239 67 F CB -0.038 39.108 39.000 0.245 0.000 0.991 67 F HN 0.139 nan 8.300 nan 0.000 0.474 68 N N 0.714 119.537 118.700 0.205 0.000 2.104 68 N HA -0.225 4.515 4.740 -0.001 0.000 0.190 68 N C 1.687 177.269 175.510 0.120 0.000 1.024 68 N CA 1.753 54.885 53.050 0.136 0.000 0.853 68 N CB -0.562 37.970 38.487 0.074 0.000 1.008 68 N HN 0.535 nan 8.380 nan 0.000 0.424 69 Q N 0.167 120.040 119.800 0.122 0.000 2.119 69 Q HA -0.070 4.269 4.340 -0.001 0.000 0.201 69 Q C 1.003 177.073 176.000 0.117 0.000 0.972 69 Q CA 0.933 56.795 55.803 0.098 0.000 0.847 69 Q CB 0.068 28.853 28.738 0.079 0.000 0.903 69 Q HN 0.334 nan 8.270 nan 0.000 0.433 70 D N -0.208 120.308 120.400 0.193 0.000 2.183 70 D HA -0.083 4.556 4.640 -0.001 0.000 0.203 70 D C 1.871 178.297 176.300 0.211 0.000 0.969 70 D CA 0.724 54.850 54.000 0.210 0.000 0.842 70 D CB 0.173 41.172 40.800 0.333 0.000 0.957 70 D HN 0.056 nan 8.370 nan 0.000 0.484 71 V N 0.967 120.959 119.914 0.130 0.000 2.407 71 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 71 V C 2.117 178.201 176.094 -0.017 0.000 1.041 71 V CA 1.512 63.799 62.300 -0.023 0.000 1.040 71 V CB -0.317 31.192 31.823 -0.523 0.000 0.671 71 V HN 0.052 nan 8.190 nan 0.000 0.455 72 D N 0.621 121.031 120.400 0.017 0.000 2.104 72 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 72 D C 2.132 178.435 176.300 0.006 0.000 0.994 72 D CA 1.656 55.668 54.000 0.020 0.000 0.830 72 D CB -0.149 40.678 40.800 0.044 0.000 0.959 72 D HN 0.353 nan 8.370 nan 0.000 0.452 73 A N 0.403 123.234 122.820 0.019 0.000 1.940 73 A HA -0.032 4.288 4.320 -0.001 0.000 0.219 73 A C 2.365 179.938 177.584 -0.019 0.000 1.176 73 A CA 2.406 54.444 52.037 0.000 0.000 0.631 73 A CB -1.071 17.931 19.000 0.003 0.000 0.814 73 A HN 0.341 nan 8.150 nan 0.000 0.446 74 A N -0.562 122.256 122.820 -0.002 0.000 1.858 74 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 74 A C 2.232 179.782 177.584 -0.056 0.000 1.190 74 A CA 1.793 53.825 52.037 -0.007 0.000 0.617 74 A CB -1.079 17.966 19.000 0.076 0.000 0.827 74 A HN 0.427 nan 8.150 nan 0.000 0.443 75 V N -0.229 119.645 119.914 -0.068 0.000 2.282 75 V HA -0.293 3.827 4.120 -0.001 0.000 0.249 75 V C 2.692 178.686 176.094 -0.166 0.000 1.057 75 V CA 2.520 64.737 62.300 -0.139 0.000 1.032 75 V CB -0.776 30.992 31.823 -0.091 0.000 0.645 75 V HN 0.533 nan 8.190 nan 0.000 0.447 76 R N -0.018 120.424 120.500 -0.096 0.000 2.115 76 R HA -0.004 4.335 4.340 -0.001 0.000 0.226 76 R C 2.371 178.620 176.300 -0.086 0.000 1.100 76 R CA 1.144 57.194 56.100 -0.084 0.000 0.980 76 R CB -0.773 29.499 30.300 -0.046 0.000 0.875 76 R HN 0.579 nan 8.270 nan 0.000 0.445 77 G N 0.464 109.217 108.800 -0.078 0.000 2.418 77 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 77 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 77 G C 1.396 176.241 174.900 -0.092 0.000 1.158 77 G CA 0.654 45.712 45.100 -0.070 0.000 0.771 77 G HN 0.203 nan 8.290 nan 0.000 0.545 78 I N 0.533 121.022 120.570 -0.135 0.000 2.163 78 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 78 I C 2.660 178.672 176.117 -0.175 0.000 1.085 78 I CA 0.862 62.062 61.300 -0.167 0.000 1.347 78 I CB -0.155 37.653 38.000 -0.320 0.000 1.044 78 I HN 0.124 nan 8.210 nan 0.000 0.408 79 L N 0.184 121.271 121.223 -0.226 0.000 2.191 79 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 79 L C 2.460 179.280 176.870 -0.082 0.000 1.103 79 L CA 1.178 55.920 54.840 -0.165 0.000 0.769 79 L CB -0.622 41.347 42.059 -0.149 0.000 0.908 79 L HN 0.270 nan 8.230 nan 0.000 0.438 80 R N -0.796 119.661 120.500 -0.072 0.000 2.254 80 R HA 0.066 4.406 4.340 -0.001 0.000 0.195 80 R C 0.738 177.019 176.300 -0.032 0.000 0.957 80 R CA -0.076 55.999 56.100 -0.043 0.000 1.024 80 R CB -0.428 29.850 30.300 -0.036 0.000 0.952 80 R HN 0.225 nan 8.270 nan 0.000 0.484 81 N N 1.627 120.304 118.700 -0.038 0.000 2.442 81 N HA 0.073 4.812 4.740 -0.001 0.000 0.265 81 N C 0.561 176.065 175.510 -0.009 0.000 1.138 81 N CA 0.143 53.179 53.050 -0.023 0.000 0.956 81 N CB 1.619 40.091 38.487 -0.025 0.000 1.067 81 N HN 0.099 nan 8.380 nan 0.000 0.474 82 A N 4.598 127.416 122.820 -0.003 0.000 2.019 82 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 82 A C 1.953 179.544 177.584 0.012 0.000 1.164 82 A CA 1.301 53.341 52.037 0.005 0.000 0.644 82 A CB -0.047 18.955 19.000 0.003 0.000 0.805 82 A HN 0.776 nan 8.150 nan 0.000 0.449 83 K N -0.916 119.491 120.400 0.012 0.000 2.262 83 K HA 0.250 4.569 4.320 -0.001 0.000 0.200 83 K C 1.548 178.166 176.600 0.031 0.000 1.049 83 K CA 0.488 56.786 56.287 0.019 0.000 0.979 83 K CB -0.032 32.479 32.500 0.017 0.000 0.773 83 K HN 0.447 nan 8.250 nan 0.000 0.474 84 L N 0.204 121.445 121.223 0.028 0.000 2.253 84 L HA 0.024 4.363 4.340 -0.001 0.000 0.205 84 L C 2.309 179.229 176.870 0.083 0.000 1.078 84 L CA 0.518 55.387 54.840 0.048 0.000 0.805 84 L CB -0.197 41.876 42.059 0.022 0.000 0.963 84 L HN 0.034 nan 8.230 nan 0.000 0.459 85 K N 0.838 121.268 120.400 0.050 0.000 2.034 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 85 K C -0.630 176.051 176.600 0.135 0.000 1.051 85 K CA 2.079 58.410 56.287 0.075 0.000 0.931 85 K CB -0.814 31.705 32.500 0.031 0.000 0.715 85 K HN 0.154 nan 8.250 nan 0.000 0.446 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.367 178.728 177.300 0.101 0.000 1.149 86 P CA 0.992 64.142 63.100 0.083 0.000 0.817 86 P CB 0.002 31.732 31.700 0.051 0.000 0.785 87 V N -1.130 118.854 119.914 0.116 0.000 2.307 87 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 87 V C 2.471 178.659 176.094 0.157 0.000 1.045 87 V CA 1.706 64.078 62.300 0.121 0.000 1.024 87 V CB -1.600 30.288 31.823 0.108 0.000 0.651 87 V HN 0.003 nan 8.190 nan 0.000 0.449 88 Y N 1.321 121.655 120.300 0.056 0.000 2.224 88 Y HA -0.222 4.327 4.550 -0.002 0.000 0.289 88 Y C 2.347 178.278 175.900 0.052 0.000 1.146 88 Y CA 1.937 60.071 58.100 0.057 0.000 1.182 88 Y CB -0.174 38.309 38.460 0.038 0.000 0.983 88 Y HN 0.287 nan 8.280 nan 0.000 0.524 89 D N -0.837 119.672 120.400 0.182 0.000 2.219 89 D HA -0.145 4.495 4.640 -0.001 0.000 0.205 89 D C 2.357 178.669 176.300 0.021 0.000 0.970 89 D CA 1.505 55.563 54.000 0.097 0.000 0.851 89 D CB -0.327 40.545 40.800 0.119 0.000 0.943 89 D HN 0.494 nan 8.370 nan 0.000 0.488 90 S N -0.446 115.276 115.700 0.037 0.000 2.461 90 S HA -0.000 4.469 4.470 -0.001 0.000 0.228 90 S C 1.154 175.783 174.600 0.048 0.000 1.005 90 S CA 0.019 58.245 58.200 0.044 0.000 0.942 90 S CB -0.166 63.070 63.200 0.060 0.000 0.776 90 S HN 0.098 nan 8.310 nan 0.000 0.514 91 L N 2.783 124.005 121.223 -0.002 0.000 2.456 91 L HA 0.348 4.687 4.340 -0.001 0.000 0.257 91 L C 0.698 177.517 176.870 -0.084 0.000 1.162 91 L CA -0.833 54.008 54.840 0.001 0.000 0.808 91 L CB 0.374 42.398 42.059 -0.059 0.000 1.136 91 L HN 0.393 nan 8.230 nan 0.000 0.466 92 D N 0.598 120.942 120.400 -0.095 0.000 2.451 92 D HA 0.154 4.794 4.640 -0.001 0.000 0.259 92 D C 0.694 176.886 176.300 -0.180 0.000 1.201 92 D CA -0.204 53.721 54.000 -0.124 0.000 1.028 92 D CB 1.325 42.045 40.800 -0.134 0.000 1.095 92 D HN 0.539 nan 8.370 nan 0.000 0.539 93 A N 0.275 123.009 122.820 -0.144 0.000 1.902 93 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 93 A C 2.403 179.877 177.584 -0.183 0.000 1.181 93 A CA 1.658 53.620 52.037 -0.125 0.000 0.623 93 A CB -0.996 17.983 19.000 -0.034 0.000 0.818 93 A HN 0.420 nan 8.150 nan 0.000 0.443 94 V N 0.054 119.791 119.914 -0.296 0.000 2.295 94 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 94 V C 2.620 178.360 176.094 -0.591 0.000 1.049 94 V CA 2.282 64.224 62.300 -0.597 0.000 1.024 94 V CB -0.875 30.484 31.823 -0.772 0.000 0.648 94 V HN 0.523 nan 8.190 nan 0.000 0.447 95 R N -0.268 119.952 120.500 -0.467 0.000 2.096 95 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 95 R C 2.541 178.649 176.300 -0.321 0.000 1.127 95 R CA 1.253 57.097 56.100 -0.427 0.000 0.968 95 R CB -0.349 29.788 30.300 -0.272 0.000 0.861 95 R HN 0.495 nan 8.270 nan 0.000 0.440 96 R N 0.347 120.688 120.500 -0.266 0.000 2.105 96 R HA -0.100 4.239 4.340 -0.001 0.000 0.239 96 R C 2.300 178.548 176.300 -0.086 0.000 1.135 96 R CA 1.418 57.385 56.100 -0.222 0.000 0.967 96 R CB -0.363 29.697 30.300 -0.401 0.000 0.861 96 R HN 0.205 nan 8.270 nan 0.000 0.442 97 A N 1.148 123.875 122.820 -0.155 0.000 1.972 97 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 97 A C 2.333 179.801 177.584 -0.193 0.000 1.169 97 A CA 1.567 53.544 52.037 -0.099 0.000 0.635 97 A CB -0.450 18.555 19.000 0.009 0.000 0.810 97 A HN 0.395 nan 8.150 nan 0.000 0.446 98 A N -0.665 121.907 122.820 -0.413 0.000 1.930 98 A HA 0.040 4.360 4.320 -0.001 0.000 0.217 98 A C 2.072 179.451 177.584 -0.342 0.000 1.175 98 A CA 1.578 53.260 52.037 -0.592 0.000 0.627 98 A CB -0.490 17.682 19.000 -1.379 0.000 0.815 98 A HN 0.588 nan 8.150 nan 0.000 0.443 99 L N -0.073 121.084 121.223 -0.111 0.000 2.093 99 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 99 L C 2.128 179.062 176.870 0.107 0.000 1.085 99 L CA 1.490 56.456 54.840 0.210 0.000 0.755 99 L CB -0.418 41.826 42.059 0.309 0.000 0.904 99 L HN 0.419 nan 8.230 nan 0.000 0.435 100 I N -0.368 120.253 120.570 0.086 0.000 2.286 100 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 100 I C 2.373 178.532 176.117 0.071 0.000 1.115 100 I CA 1.197 62.540 61.300 0.072 0.000 1.392 100 I CB -0.596 37.434 38.000 0.050 0.000 1.065 100 I HN 0.419 nan 8.210 nan 0.000 0.418 101 N N 1.382 120.098 118.700 0.027 0.000 2.043 101 N HA -0.206 4.533 4.740 -0.001 0.000 0.193 101 N C 1.966 177.553 175.510 0.128 0.000 1.037 101 N CA 1.860 54.950 53.050 0.067 0.000 0.851 101 N CB -0.116 38.402 38.487 0.052 0.000 1.027 101 N HN 0.276 nan 8.380 nan 0.000 0.422 102 M N -0.017 119.608 119.600 0.040 0.000 2.080 102 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 102 M C 2.284 178.548 176.300 -0.060 0.000 1.068 102 M CA 1.203 56.441 55.300 -0.103 0.000 1.109 102 M CB -0.306 32.098 32.600 -0.327 0.000 1.342 102 M HN -0.057 nan 8.290 nan 0.000 0.405 103 V N -0.034 119.877 119.914 -0.004 0.000 2.343 103 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 103 V C 2.131 178.261 176.094 0.059 0.000 1.051 103 V CA 1.901 64.202 62.300 0.002 0.000 1.036 103 V CB -0.782 31.043 31.823 0.003 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.679 120.619 119.950 -0.018 0.000 2.095 104 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 104 F C 2.596 178.418 175.800 0.036 0.000 1.104 104 F CA 2.446 60.458 58.000 0.019 0.000 1.232 104 F CB -0.248 38.782 39.000 0.050 0.000 0.987 104 F HN 0.118 nan 8.300 nan 0.000 0.475 105 Q N -0.044 119.938 119.800 0.303 0.000 2.172 105 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 105 Q C 1.683 177.728 176.000 0.075 0.000 0.964 105 Q CA 1.766 57.703 55.803 0.223 0.000 0.855 105 Q CB -0.013 28.894 28.738 0.280 0.000 0.918 105 Q HN 0.675 nan 8.270 nan 0.000 0.444 106 M N -3.433 116.172 119.600 0.008 0.000 2.268 106 M HA 0.415 4.895 4.480 -0.001 0.000 0.355 106 M C 0.158 176.435 176.300 -0.038 0.000 0.938 106 M CA 0.325 55.617 55.300 -0.014 0.000 1.025 106 M CB 1.709 34.290 32.600 -0.031 0.000 1.773 106 M HN 0.019 nan 8.290 nan 0.000 0.613 107 G N 1.783 110.548 108.800 -0.058 0.000 2.879 107 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.686 107 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.686 107 G C -0.181 174.692 174.900 -0.044 0.000 1.115 107 G CA -0.038 45.028 45.100 -0.056 0.000 0.770 107 G HN 0.551 nan 8.290 nan 0.000 0.601 108 E N 0.090 120.265 120.200 -0.041 0.000 2.171 108 E HA -0.210 4.140 4.350 -0.001 0.000 0.197 108 E C 2.647 179.237 176.600 -0.016 0.000 0.997 108 E CA 2.235 58.616 56.400 -0.032 0.000 0.810 108 E CB -0.019 29.662 29.700 -0.031 0.000 0.738 108 E HN 0.747 nan 8.360 nan 0.000 0.467 109 T N -1.142 113.404 114.554 -0.013 0.000 2.698 109 T HA -0.086 4.263 4.350 -0.001 0.000 0.260 109 T C 1.993 176.712 174.700 0.031 0.000 1.044 109 T CA 0.961 63.064 62.100 0.004 0.000 1.149 109 T CB -0.882 67.982 68.868 -0.006 0.000 0.864 109 T HN 0.281 nan 8.240 nan 0.000 0.419 110 G N 1.272 110.093 108.800 0.035 0.000 2.440 110 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 110 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 110 G C 1.699 176.680 174.900 0.135 0.000 1.154 110 G CA 0.982 46.137 45.100 0.092 0.000 0.767 110 G HN 0.443 nan 8.290 nan 0.000 0.552 111 V N 1.477 121.394 119.914 0.005 0.000 2.358 111 V HA -0.095 4.024 4.120 -0.001 0.000 0.246 111 V C 3.280 179.412 176.094 0.063 0.000 1.047 111 V CA 1.863 64.124 62.300 -0.065 0.000 1.035 111 V CB -0.805 30.929 31.823 -0.148 0.000 0.658 111 V HN 0.462 nan 8.190 nan 0.000 0.452 112 A N 0.542 123.396 122.820 0.058 0.000 2.125 112 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 112 A C 2.184 179.824 177.584 0.093 0.000 1.156 112 A CA 1.469 53.544 52.037 0.062 0.000 0.671 112 A CB -0.810 18.209 19.000 0.032 0.000 0.794 112 A HN 0.564 nan 8.150 nan 0.000 0.459 113 G N -2.178 106.703 108.800 0.135 0.000 2.848 113 G HA2 0.166 4.125 3.960 -0.001 0.000 0.208 113 G HA3 0.166 4.125 3.960 -0.001 0.000 0.208 113 G C 0.378 175.298 174.900 0.033 0.000 1.152 113 G CA -0.056 45.092 45.100 0.079 0.000 0.789 113 G HN 0.432 nan 8.290 nan 0.000 0.531 114 F N 1.375 121.302 119.950 -0.037 0.000 2.980 114 F HA 0.210 4.735 4.527 -0.002 0.000 0.299 114 F C 1.982 177.757 175.800 -0.042 0.000 1.211 114 F CA -0.415 57.560 58.000 -0.041 0.000 1.328 114 F CB 0.270 39.225 39.000 -0.075 0.000 1.154 114 F HN -0.048 nan 8.300 nan 0.000 0.528 115 T N -0.426 114.169 114.554 0.069 0.000 2.665 115 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 115 T C 2.007 176.720 174.700 0.021 0.000 1.035 115 T CA 1.722 63.844 62.100 0.036 0.000 1.151 115 T CB -0.111 68.760 68.868 0.006 0.000 0.862 115 T HN 0.343 nan 8.240 nan 0.000 0.438 116 N N 1.116 119.820 118.700 0.006 0.000 2.104 116 N HA -0.051 4.689 4.740 -0.001 0.000 0.190 116 N C 2.187 177.697 175.510 0.000 0.000 1.024 116 N CA 1.175 54.221 53.050 -0.006 0.000 0.853 116 N CB -0.614 37.860 38.487 -0.022 0.000 1.008 116 N HN 0.291 nan 8.380 nan 0.000 0.424 117 S N 0.885 116.605 115.700 0.033 0.000 2.382 117 S HA -0.007 4.462 4.470 -0.001 0.000 0.228 117 S C 1.960 176.544 174.600 -0.026 0.000 1.027 117 S CA 0.836 59.049 58.200 0.021 0.000 0.991 117 S CB -0.053 63.202 63.200 0.092 0.000 0.823 117 S HN 0.233 nan 8.310 nan 0.000 0.469 118 M N 1.521 121.121 119.600 0.000 0.000 2.099 118 M HA -0.035 4.445 4.480 -0.001 0.000 0.262 118 M C 2.324 178.612 176.300 -0.021 0.000 1.067 118 M CA 1.346 56.639 55.300 -0.013 0.000 1.124 118 M CB -1.288 31.323 32.600 0.018 0.000 1.353 118 M HN 0.359 nan 8.290 nan 0.000 0.410 119 R N 0.287 120.775 120.500 -0.019 0.000 2.120 119 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 119 R C 1.888 178.149 176.300 -0.065 0.000 1.123 119 R CA 1.499 57.580 56.100 -0.033 0.000 0.975 119 R CB -0.527 29.758 30.300 -0.025 0.000 0.866 119 R HN 0.340 nan 8.270 nan 0.000 0.446 120 M N 0.324 119.879 119.600 -0.074 0.000 2.175 120 M HA -0.048 4.431 4.480 -0.001 0.000 0.264 120 M C 2.419 178.614 176.300 -0.174 0.000 1.063 120 M CA 1.653 56.883 55.300 -0.117 0.000 1.119 120 M CB -0.069 32.477 32.600 -0.090 0.000 1.377 120 M HN 0.144 nan 8.290 nan 0.000 0.415 121 M N -0.629 118.905 119.600 -0.110 0.000 2.132 121 M HA -0.247 4.232 4.480 -0.001 0.000 0.263 121 M C 2.138 178.367 176.300 -0.119 0.000 1.065 121 M CA 1.764 57.021 55.300 -0.071 0.000 1.122 121 M CB -0.197 32.423 32.600 0.033 0.000 1.365 121 M HN 0.244 nan 8.290 nan 0.000 0.411 122 Q N -0.089 119.668 119.800 -0.073 0.000 2.124 122 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 122 Q C 1.733 177.655 176.000 -0.129 0.000 0.977 122 Q CA 1.344 57.114 55.803 -0.056 0.000 0.850 122 Q CB 0.062 28.782 28.738 -0.029 0.000 0.901 122 Q HN 0.587 nan 8.270 nan 0.000 0.429 123 Q N 0.007 119.698 119.800 -0.182 0.000 2.472 123 Q HA -0.021 4.318 4.340 -0.001 0.000 0.208 123 Q C -0.276 175.515 176.000 -0.348 0.000 0.958 123 Q CA 0.432 56.110 55.803 -0.209 0.000 0.932 123 Q CB 0.352 28.988 28.738 -0.171 0.000 1.007 123 Q HN 0.153 nan 8.270 nan 0.000 0.508 124 K N 0.055 120.068 120.400 -0.645 0.000 3.299 124 K HA -0.157 4.163 4.320 -0.001 0.000 0.284 124 K C -0.703 175.130 176.600 -1.278 0.000 1.235 124 K CA 0.426 55.947 56.287 -1.276 0.000 0.833 124 K CB -1.508 30.591 32.500 -0.667 0.000 1.330 124 K HN 0.263 nan 8.250 nan 0.000 0.510 125 R N 0.475 120.482 120.500 -0.822 0.000 3.171 125 R HA 0.121 4.460 4.340 -0.001 0.000 0.241 125 R C 0.783 176.903 176.300 -0.300 0.000 1.421 125 R CA -0.325 55.501 56.100 -0.456 0.000 1.444 125 R CB -0.207 29.939 30.300 -0.256 0.000 1.247 125 R HN 0.258 nan 8.270 nan 0.000 0.636 126 W N 0.827 122.127 121.300 0.001 0.000 2.332 126 W HA -0.185 4.475 4.660 0.000 0.000 0.321 126 W C 1.264 177.793 176.519 0.016 0.000 1.219 126 W CA 0.607 57.960 57.345 0.014 0.000 1.277 126 W CB -0.107 29.372 29.460 0.031 0.000 1.161 126 W HN 0.375 nan 8.180 nan 0.000 0.476 127 D N 0.052 120.559 120.400 0.179 0.000 2.144 127 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 127 D C 1.862 178.201 176.300 0.066 0.000 0.984 127 D CA 1.576 55.645 54.000 0.116 0.000 0.834 127 D CB -0.314 40.533 40.800 0.079 0.000 0.955 127 D HN 0.319 nan 8.370 nan 0.000 0.465 128 E N 0.491 120.706 120.200 0.025 0.000 2.072 128 E HA -0.051 4.299 4.350 -0.001 0.000 0.190 128 E C 2.138 178.745 176.600 0.013 0.000 0.982 128 E CA 0.870 57.271 56.400 0.002 0.000 0.803 128 E CB -0.118 29.564 29.700 -0.030 0.000 0.755 128 E HN 0.211 nan 8.360 nan 0.000 0.453 129 A N 1.870 124.702 122.820 0.020 0.000 1.933 129 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 129 A C 2.443 180.060 177.584 0.054 0.000 1.175 129 A CA 1.670 53.719 52.037 0.020 0.000 0.628 129 A CB -0.642 18.372 19.000 0.023 0.000 0.814 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.782 122.095 122.820 0.095 0.000 1.933 130 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 130 A C 2.214 179.832 177.584 0.057 0.000 1.175 130 A CA 1.710 53.815 52.037 0.112 0.000 0.628 130 A CB -0.726 18.356 19.000 0.137 0.000 0.814 130 A HN 0.359 nan 8.150 nan 0.000 0.444 131 V N 0.805 120.737 119.914 0.031 0.000 2.379 131 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 131 V C 2.457 178.543 176.094 -0.013 0.000 1.044 131 V CA 1.960 64.255 62.300 -0.009 0.000 1.036 131 V CB -0.801 31.017 31.823 -0.009 0.000 0.664 131 V HN 0.734 nan 8.190 nan 0.000 0.453 132 N N 0.240 118.949 118.700 0.014 0.000 2.120 132 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 132 N C 1.921 177.481 175.510 0.083 0.000 1.024 132 N CA 1.315 54.379 53.050 0.023 0.000 0.852 132 N CB -0.059 38.442 38.487 0.024 0.000 1.003 132 N HN 0.409 nan 8.380 nan 0.000 0.424 133 L N 0.861 122.175 121.223 0.151 0.000 2.127 133 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 133 L C 2.442 179.505 176.870 0.322 0.000 1.089 133 L CA 1.137 56.192 54.840 0.358 0.000 0.757 133 L CB -0.377 41.911 42.059 0.383 0.000 0.899 133 L HN 0.193 nan 8.230 nan 0.000 0.434 134 A N -0.422 122.398 122.820 -0.000 0.000 2.119 134 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 134 A C 1.188 178.573 177.584 -0.332 0.000 1.153 134 A CA 0.745 52.514 52.037 -0.447 0.000 0.692 134 A CB -0.257 18.285 19.000 -0.763 0.000 0.799 134 A HN 0.275 nan 8.150 nan 0.000 0.458 135 K N 1.700 122.051 120.400 -0.081 0.000 2.222 135 K HA 0.311 4.630 4.320 -0.001 0.000 0.243 135 K C -0.713 175.911 176.600 0.040 0.000 1.160 135 K CA 0.210 56.480 56.287 -0.028 0.000 1.090 135 K CB 0.093 32.572 32.500 -0.036 0.000 1.694 135 K HN 0.450 nan 8.250 nan 0.000 0.361 136 S N -0.825 114.962 115.700 0.146 0.000 2.552 136 S HA 0.263 4.733 4.470 -0.001 0.000 0.272 136 S C 0.455 175.225 174.600 0.283 0.000 1.150 136 S CA -1.193 57.128 58.200 0.202 0.000 0.849 136 S CB 1.817 65.268 63.200 0.419 0.000 1.113 136 S HN 0.526 nan 8.310 nan 0.000 0.458 137 R N 0.192 120.833 120.500 0.235 0.000 2.091 137 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 137 R C 1.919 178.403 176.300 0.307 0.000 1.136 137 R CA 2.325 58.561 56.100 0.226 0.000 0.959 137 R CB -0.567 29.853 30.300 0.200 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.567 122.009 121.300 0.237 0.000 2.290 138 W HA -0.341 4.319 4.660 0.000 0.000 0.318 138 W C 1.858 178.520 176.519 0.239 0.000 1.248 138 W CA 2.113 59.615 57.345 0.262 0.000 1.263 138 W CB -0.967 28.736 29.460 0.404 0.000 1.147 138 W HN 0.269 nan 8.180 nan 0.000 0.494 139 Y N 1.381 121.647 120.300 -0.056 0.000 2.220 139 Y HA -0.123 4.426 4.550 -0.001 0.000 0.291 139 Y C 2.195 177.996 175.900 -0.165 0.000 1.129 139 Y CA 2.605 60.500 58.100 -0.342 0.000 1.161 139 Y CB -0.993 37.390 38.460 -0.127 0.000 0.997 139 Y HN 0.017 nan 8.280 nan 0.000 0.522 140 N N -0.474 118.261 118.700 0.058 0.000 2.223 140 N HA -0.180 4.560 4.740 -0.001 0.000 0.185 140 N C 1.670 177.121 175.510 -0.098 0.000 1.016 140 N CA 1.348 54.383 53.050 -0.025 0.000 0.863 140 N CB -0.060 38.487 38.487 0.101 0.000 0.983 140 N HN 0.335 nan 8.380 nan 0.000 0.429 141 Q N -0.457 119.314 119.800 -0.048 0.000 2.062 141 Q HA 0.043 4.383 4.340 -0.001 0.000 0.196 141 Q C 0.642 176.582 176.000 -0.100 0.000 0.967 141 Q CA 1.179 56.958 55.803 -0.041 0.000 0.832 141 Q CB -0.202 28.559 28.738 0.038 0.000 0.899 141 Q HN 0.445 nan 8.270 nan 0.000 0.442 142 T N -1.817 112.637 114.554 -0.166 0.000 3.514 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.259 142 T C -2.279 172.193 174.700 -0.379 0.000 1.466 142 T CA -1.592 60.392 62.100 -0.193 0.000 1.562 142 T CB 1.152 69.974 68.868 -0.076 0.000 0.924 142 T HN -0.084 nan 8.240 nan 0.000 0.678 143 P HA -0.127 nan 4.420 nan 0.000 0.215 143 P C 1.356 178.393 177.300 -0.438 0.000 1.157 143 P CA 1.225 63.905 63.100 -0.699 0.000 0.868 143 P CB 0.163 31.502 31.700 -0.602 0.000 0.788 144 N N -0.166 118.370 118.700 -0.273 0.000 2.166 144 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 144 N C 1.967 177.382 175.510 -0.160 0.000 1.019 144 N CA 1.117 54.055 53.050 -0.186 0.000 0.856 144 N CB -0.581 37.827 38.487 -0.133 0.000 0.993 144 N HN 0.198 nan 8.380 nan 0.000 0.426 145 R N 1.253 121.668 120.500 -0.143 0.000 2.073 145 R HA 0.135 4.475 4.340 -0.001 0.000 0.229 145 R C 2.005 178.264 176.300 -0.068 0.000 1.120 145 R CA 1.498 57.568 56.100 -0.050 0.000 0.967 145 R CB -0.668 29.654 30.300 0.036 0.000 0.862 145 R HN 0.063 nan 8.270 nan 0.000 0.436 146 A N 1.173 123.797 122.820 -0.327 0.000 1.940 146 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 146 A C 1.970 179.428 177.584 -0.211 0.000 1.176 146 A CA 1.828 53.480 52.037 -0.643 0.000 0.631 146 A CB -0.454 17.721 19.000 -1.375 0.000 0.814 146 A HN 0.470 nan 8.150 nan 0.000 0.446 147 K N -0.552 119.778 120.400 -0.117 0.000 2.057 147 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 147 K C 2.291 178.907 176.600 0.027 0.000 1.049 147 K CA 1.464 57.763 56.287 0.019 0.000 0.931 147 K CB -0.214 32.286 32.500 0.000 0.000 0.714 147 K HN 0.416 nan 8.250 nan 0.000 0.440 148 R N 0.575 121.053 120.500 -0.038 0.000 2.083 148 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 148 R C 2.354 178.742 176.300 0.146 0.000 1.137 148 R CA 1.393 57.450 56.100 -0.072 0.000 0.951 148 R CB -0.618 29.444 30.300 -0.397 0.000 0.851 148 R HN 0.014 nan 8.270 nan 0.000 0.434 149 V N 1.579 121.641 119.914 0.246 0.000 2.343 149 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 149 V C 2.297 178.572 176.094 0.302 0.000 1.051 149 V CA 1.673 64.155 62.300 0.305 0.000 1.036 149 V CB -0.398 31.710 31.823 0.474 0.000 0.654 149 V HN 0.280 nan 8.190 nan 0.000 0.451 150 I N -0.036 120.772 120.570 0.398 0.000 2.163 150 I HA -0.267 3.903 4.170 -0.001 0.000 0.243 150 I C 2.535 178.815 176.117 0.271 0.000 1.085 150 I CA 1.966 63.515 61.300 0.414 0.000 1.347 150 I CB -0.766 37.416 38.000 0.303 0.000 1.044 150 I HN 0.306 nan 8.210 nan 0.000 0.408 151 T N 0.086 114.737 114.554 0.161 0.000 2.759 151 T HA -0.173 4.177 4.350 -0.001 0.000 0.269 151 T C 1.882 176.612 174.700 0.050 0.000 1.042 151 T CA 1.993 64.150 62.100 0.095 0.000 1.140 151 T CB -0.359 68.544 68.868 0.059 0.000 0.864 151 T HN 0.401 nan 8.240 nan 0.000 0.455 152 T N 1.375 115.947 114.554 0.031 0.000 2.708 152 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 152 T C 1.596 176.160 174.700 -0.226 0.000 1.037 152 T CA 1.112 63.125 62.100 -0.146 0.000 1.146 152 T CB -0.543 68.201 68.868 -0.207 0.000 0.865 152 T HN 0.392 nan 8.240 nan 0.000 0.435 153 F N 0.835 120.734 119.950 -0.086 0.000 2.186 153 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 153 F C 2.784 178.473 175.800 -0.185 0.000 1.090 153 F CA 0.745 58.666 58.000 -0.131 0.000 1.307 153 F CB -0.044 38.984 39.000 0.046 0.000 1.019 153 F HN -0.042 nan 8.300 nan 0.000 0.489 154 R N 0.175 120.776 120.500 0.168 0.000 2.075 154 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 154 R C 2.194 178.467 176.300 -0.043 0.000 1.126 154 R CA 1.997 58.175 56.100 0.129 0.000 0.963 154 R CB -0.395 29.993 30.300 0.147 0.000 0.858 154 R HN 0.330 nan 8.270 nan 0.000 0.435 155 T N -4.120 110.370 114.554 -0.106 0.000 3.044 155 T HA 0.170 4.520 4.350 -0.001 0.000 0.255 155 T C 1.342 175.866 174.700 -0.293 0.000 1.073 155 T CA 0.557 62.565 62.100 -0.153 0.000 1.125 155 T CB 0.437 69.253 68.868 -0.086 0.000 0.908 155 T HN 0.398 nan 8.240 nan 0.000 0.480 156 G N 1.836 110.394 108.800 -0.403 0.000 2.179 156 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.257 156 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.257 156 G C 0.254 174.916 174.900 -0.396 0.000 1.010 156 G CA 0.896 45.715 45.100 -0.467 0.000 0.736 156 G HN 1.233 nan 8.290 nan 0.000 0.513 157 T N -4.713 109.640 114.554 -0.335 0.000 2.883 157 T HA 0.604 4.954 4.350 -0.001 0.000 0.284 157 T C 0.474 174.992 174.700 -0.304 0.000 1.041 157 T CA -0.412 61.526 62.100 -0.271 0.000 1.007 157 T CB 1.378 70.195 68.868 -0.085 0.000 1.220 157 T HN 0.279 nan 8.240 nan 0.000 0.552 158 W N 0.103 121.399 121.300 -0.006 0.000 3.239 158 W HA 0.251 4.911 4.660 -0.000 0.000 0.348 158 W C 1.059 177.642 176.519 0.106 0.000 1.183 158 W CA -0.536 56.838 57.345 0.048 0.000 1.819 158 W CB 0.167 29.632 29.460 0.009 0.000 1.091 158 W HN 0.718 nan 8.180 nan 0.000 0.629 159 D N 0.902 121.430 120.400 0.213 0.000 2.203 159 D HA -0.243 4.396 4.640 -0.001 0.000 0.199 159 D C 2.161 178.538 176.300 0.129 0.000 0.997 159 D CA 1.782 55.870 54.000 0.147 0.000 0.863 159 D CB -0.587 40.259 40.800 0.076 0.000 0.928 159 D HN 0.235 nan 8.370 nan 0.000 0.458 160 A N -0.427 122.475 122.820 0.137 0.000 2.121 160 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 160 A C 1.428 178.938 177.584 -0.124 0.000 1.154 160 A CA 0.737 52.761 52.037 -0.021 0.000 0.679 160 A CB -0.551 18.398 19.000 -0.085 0.000 0.795 160 A HN 0.275 nan 8.150 nan 0.000 0.458 161 Y N -0.169 120.200 120.300 0.115 0.000 2.458 161 Y HA 0.217 4.766 4.550 -0.001 0.000 0.256 161 Y C 0.897 176.827 175.900 0.052 0.000 1.159 161 Y CA 0.081 58.238 58.100 0.096 0.000 1.261 161 Y CB 0.330 38.878 38.460 0.147 0.000 1.119 161 Y HN 0.163 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.485 120.400 0.142 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.337 56.287 0.083 0.000 0.838 162 K CB 0.000 32.550 32.500 0.083 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543