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 1c2y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.352 121.066 118.700 0.022 0.000 2.621 2 N HA 0.247 4.987 4.740 -0.000 0.000 0.271 2 N C -1.447 174.089 175.510 0.042 0.000 1.181 2 N CA -0.467 52.602 53.050 0.032 0.000 0.805 2 N CB 0.808 39.313 38.487 0.030 0.000 1.351 2 N HN 0.695 nan 8.380 nan 0.000 0.539 3 E N 2.573 122.797 120.200 0.039 0.000 2.059 3 E HA 0.064 4.414 4.350 -0.000 0.000 0.262 3 E C -0.090 176.552 176.600 0.071 0.000 1.230 3 E CA 0.097 56.518 56.400 0.034 0.000 0.951 3 E CB 0.651 30.357 29.700 0.010 0.000 1.038 3 E HN 0.483 nan 8.360 nan 0.000 0.425 4 L N 3.878 125.163 121.223 0.103 0.000 2.356 4 L HA 0.221 4.561 4.340 -0.000 0.000 0.282 4 L C 0.484 177.387 176.870 0.055 0.000 1.132 4 L CA 0.084 55.078 54.840 0.257 0.000 0.923 4 L CB -0.201 42.039 42.059 0.301 0.000 1.278 4 L HN 0.483 nan 8.230 nan 0.000 0.436 5 E N 1.286 121.384 120.200 -0.170 0.000 2.221 5 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 5 E C 0.157 176.375 176.600 -0.637 0.000 0.933 5 E CA -0.655 55.559 56.400 -0.311 0.000 0.809 5 E CB 2.013 31.561 29.700 -0.252 0.000 1.190 5 E HN 0.511 nan 8.360 nan 0.000 0.406 6 G N 0.983 109.529 108.800 -0.424 0.000 2.653 6 G HA2 0.175 4.135 3.960 -0.000 0.000 0.265 6 G HA3 0.175 4.135 3.960 -0.000 0.000 0.265 6 G C -1.275 173.363 174.900 -0.437 0.000 1.237 6 G CA -0.104 44.765 45.100 -0.384 0.000 0.946 6 G HN 0.402 nan 8.290 nan 0.000 0.522 7 Y N -0.963 119.288 120.300 -0.082 0.000 2.350 7 Y HA 0.352 4.902 4.550 -0.000 0.000 0.338 7 Y C 0.790 176.699 175.900 0.017 0.000 0.961 7 Y CA -0.593 57.502 58.100 -0.008 0.000 1.100 7 Y CB 2.335 40.826 38.460 0.051 0.000 1.179 7 Y HN 0.223 nan 8.280 nan 0.000 0.454 8 V N 2.203 122.239 119.914 0.203 0.000 3.235 8 V HA -0.111 4.009 4.120 -0.000 0.000 0.259 8 V C 1.311 177.582 176.094 0.296 0.000 1.133 8 V CA 2.032 64.444 62.300 0.186 0.000 1.128 8 V CB -0.136 31.779 31.823 0.153 0.000 0.757 8 V HN 1.020 nan 8.190 nan 0.000 0.469 9 T N 0.398 115.111 114.554 0.266 0.000 2.896 9 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 9 T C 1.298 176.105 174.700 0.177 0.000 1.050 9 T CA 1.059 63.276 62.100 0.196 0.000 1.140 9 T CB -0.234 68.714 68.868 0.134 0.000 0.877 9 T HN 0.689 nan 8.240 nan 0.000 0.457 10 K N 2.006 122.524 120.400 0.197 0.000 3.226 10 K HA 0.614 4.934 4.320 -0.000 0.000 0.268 10 K C 1.323 178.155 176.600 0.388 0.000 1.217 10 K CA -0.188 56.229 56.287 0.217 0.000 1.242 10 K CB -0.014 32.583 32.500 0.161 0.000 1.389 10 K HN 0.176 nan 8.250 nan 0.000 0.406 11 A N 2.082 125.109 122.820 0.345 0.000 1.822 11 A HA -0.251 4.069 4.320 -0.000 0.000 0.214 11 A C 2.034 179.903 177.584 0.475 0.000 1.245 11 A CA 1.400 53.705 52.037 0.447 0.000 0.608 11 A CB -0.690 18.547 19.000 0.396 0.000 0.896 11 A HN 0.747 nan 8.150 nan 0.000 0.457 12 Q N 1.185 121.164 119.800 0.299 0.000 2.269 12 Q HA -0.378 3.962 4.340 -0.000 0.000 0.221 12 Q C 1.739 177.807 176.000 0.114 0.000 1.064 12 Q CA 3.563 59.480 55.803 0.189 0.000 0.971 12 Q CB -2.136 26.670 28.738 0.114 0.000 1.087 12 Q HN 0.828 nan 8.270 nan 0.000 0.444 13 S N -0.313 115.407 115.700 0.034 0.000 2.442 13 S HA 0.038 4.508 4.470 -0.000 0.000 0.236 13 S C 0.716 175.120 174.600 -0.327 0.000 1.007 13 S CA 0.415 58.502 58.200 -0.188 0.000 0.965 13 S CB -0.445 62.539 63.200 -0.360 0.000 0.773 13 S HN 0.315 nan 8.310 nan 0.000 0.504 14 F N 1.672 121.496 119.950 -0.210 0.000 2.370 14 F HA 0.630 5.157 4.527 -0.000 0.000 0.319 14 F C 0.771 176.348 175.800 -0.371 0.000 1.129 14 F CA -1.183 56.516 58.000 -0.501 0.000 1.109 14 F CB 0.628 39.140 39.000 -0.814 0.000 1.262 14 F HN -0.054 nan 8.300 nan 0.000 0.534 15 R N 1.179 121.682 120.500 0.004 0.000 2.439 15 R HA 0.592 4.932 4.340 -0.000 0.000 0.310 15 R C -1.988 174.197 176.300 -0.191 0.000 0.955 15 R CA -0.255 55.820 56.100 -0.042 0.000 0.853 15 R CB 0.552 30.852 30.300 0.001 0.000 1.171 15 R HN 0.473 nan 8.270 nan 0.000 0.449 16 F N 1.875 121.919 119.950 0.156 0.000 2.631 16 F HA 0.838 5.365 4.527 -0.000 0.000 0.328 16 F C -0.123 175.606 175.800 -0.117 0.000 1.067 16 F CA -0.937 57.065 58.000 0.004 0.000 0.969 16 F CB 2.418 41.201 39.000 -0.361 0.000 1.332 16 F HN 0.581 nan 8.300 nan 0.000 0.490 17 A N 1.444 124.218 122.820 -0.077 0.000 2.455 17 A HA 0.828 5.148 4.320 -0.000 0.000 0.300 17 A C -1.645 175.823 177.584 -0.194 0.000 1.040 17 A CA -0.484 51.325 52.037 -0.379 0.000 0.697 17 A CB 0.977 19.317 19.000 -1.100 0.000 1.265 17 A HN 0.533 nan 8.150 nan 0.000 0.407 18 I N 1.408 121.878 120.570 -0.167 0.000 2.412 18 I HA 0.549 4.719 4.170 -0.000 0.000 0.296 18 I C -0.410 175.579 176.117 -0.214 0.000 0.987 18 I CA -0.520 60.699 61.300 -0.135 0.000 1.180 18 I CB 2.080 40.017 38.000 -0.105 0.000 1.340 18 I HN 0.330 nan 8.210 nan 0.000 0.455 19 V N 6.208 126.000 119.914 -0.203 0.000 2.483 19 V HA 0.675 4.794 4.120 -0.000 0.000 0.297 19 V C -0.433 175.521 176.094 -0.232 0.000 1.027 19 V CA -0.820 61.356 62.300 -0.207 0.000 0.855 19 V CB 1.624 33.363 31.823 -0.139 0.000 0.995 19 V HN 0.519 nan 8.190 nan 0.000 0.424 20 V N 1.541 121.260 119.914 -0.325 0.000 2.735 20 V HA 1.021 5.141 4.120 -0.000 0.000 0.310 20 V C 0.166 176.220 176.094 -0.066 0.000 1.061 20 V CA -0.893 61.228 62.300 -0.298 0.000 0.913 20 V CB 1.721 33.196 31.823 -0.581 0.000 1.005 20 V HN 1.078 nan 8.190 nan 0.000 0.428 21 A N 3.315 126.172 122.820 0.062 0.000 2.309 21 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 21 A C 1.008 178.817 177.584 0.374 0.000 1.165 21 A CA -0.484 51.681 52.037 0.213 0.000 0.821 21 A CB 0.796 19.889 19.000 0.155 0.000 1.102 21 A HN 1.035 nan 8.150 nan 0.000 0.500 22 R N 1.662 122.417 120.500 0.425 0.000 2.148 22 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 22 R C -0.020 176.434 176.300 0.256 0.000 1.088 22 R CA 0.297 56.606 56.100 0.347 0.000 0.985 22 R CB -0.155 30.229 30.300 0.139 0.000 0.880 22 R HN 0.672 nan 8.270 nan 0.000 0.451 23 F N 2.787 122.814 119.950 0.128 0.000 2.623 23 F HA -0.093 4.434 4.527 -0.000 0.000 0.383 23 F C 0.509 176.372 175.800 0.105 0.000 1.077 23 F CA 0.834 58.890 58.000 0.094 0.000 1.268 23 F CB 0.297 39.348 39.000 0.084 0.000 1.053 23 F HN 0.261 nan 8.300 nan 0.000 0.571 24 N N 2.795 121.573 118.700 0.130 0.000 2.747 24 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 24 N C 1.444 177.080 175.510 0.209 0.000 1.107 24 N CA 1.204 54.383 53.050 0.215 0.000 0.707 24 N CB -1.231 37.476 38.487 0.367 0.000 1.054 24 N HN 0.914 nan 8.380 nan 0.000 0.555 25 E N -0.288 120.005 120.200 0.156 0.000 2.136 25 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 25 E C 1.618 178.315 176.600 0.162 0.000 1.019 25 E CA 1.652 58.150 56.400 0.163 0.000 0.819 25 E CB -0.246 29.499 29.700 0.075 0.000 0.739 25 E HN 0.500 nan 8.360 nan 0.000 0.458 26 F N 0.148 120.121 119.950 0.038 0.000 2.184 26 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 26 F C 1.790 177.619 175.800 0.047 0.000 1.076 26 F CA 1.680 59.699 58.000 0.032 0.000 1.295 26 F CB 0.059 39.068 39.000 0.015 0.000 1.026 26 F HN -0.040 nan 8.300 nan 0.000 0.494 27 V N -1.020 119.027 119.914 0.222 0.000 2.627 27 V HA -0.156 3.964 4.120 -0.000 0.000 0.239 27 V C 2.365 178.503 176.094 0.072 0.000 1.077 27 V CA 1.479 63.864 62.300 0.140 0.000 1.103 27 V CB -0.850 31.086 31.823 0.188 0.000 0.802 27 V HN 0.431 nan 8.190 nan 0.000 0.482 28 T N -0.163 114.459 114.554 0.113 0.000 2.653 28 T HA -0.359 3.991 4.350 -0.000 0.000 0.268 28 T C 1.922 176.668 174.700 0.078 0.000 1.035 28 T CA 2.055 64.210 62.100 0.092 0.000 1.154 28 T CB -0.405 68.557 68.868 0.157 0.000 0.862 28 T HN 0.250 nan 8.240 nan 0.000 0.441 29 R N 1.075 121.658 120.500 0.138 0.000 2.115 29 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 29 R C 2.888 179.207 176.300 0.032 0.000 1.133 29 R CA 1.607 57.796 56.100 0.149 0.000 0.935 29 R CB -0.226 30.132 30.300 0.097 0.000 0.853 29 R HN 0.260 nan 8.270 nan 0.000 0.433 30 R N 0.105 120.587 120.500 -0.030 0.000 2.094 30 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 30 R C 2.216 178.489 176.300 -0.044 0.000 1.137 30 R CA 1.346 57.412 56.100 -0.056 0.000 0.943 30 R CB -1.294 28.957 30.300 -0.083 0.000 0.850 30 R HN 0.228 nan 8.270 nan 0.000 0.433 31 L N 1.270 122.471 121.223 -0.038 0.000 1.997 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 31 L C 2.542 179.362 176.870 -0.082 0.000 1.074 31 L CA 1.893 56.698 54.840 -0.058 0.000 0.763 31 L CB -0.735 41.293 42.059 -0.051 0.000 0.890 31 L HN 0.248 nan 8.230 nan 0.000 0.434 32 M N -0.778 118.773 119.600 -0.082 0.000 2.067 32 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 32 M C 2.104 178.364 176.300 -0.067 0.000 1.069 32 M CA 2.022 57.258 55.300 -0.108 0.000 1.117 32 M CB -0.582 31.919 32.600 -0.165 0.000 1.334 32 M HN 0.367 nan 8.290 nan 0.000 0.407 33 E N -0.146 120.033 120.200 -0.034 0.000 2.147 33 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 33 E C 1.912 178.491 176.600 -0.035 0.000 1.005 33 E CA 1.361 57.752 56.400 -0.015 0.000 0.810 33 E CB -0.549 29.145 29.700 -0.010 0.000 0.736 33 E HN 0.777 nan 8.360 nan 0.000 0.460 34 G N 1.174 109.938 108.800 -0.061 0.000 2.433 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 34 G C 1.714 176.532 174.900 -0.136 0.000 1.186 34 G CA 1.029 46.079 45.100 -0.085 0.000 0.779 34 G HN 0.376 nan 8.290 nan 0.000 0.543 35 A N 0.382 123.098 122.820 -0.174 0.000 1.873 35 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 35 A C 2.407 179.822 177.584 -0.281 0.000 1.193 35 A CA 1.813 53.662 52.037 -0.314 0.000 0.629 35 A CB -0.643 18.213 19.000 -0.240 0.000 0.826 35 A HN 0.321 nan 8.150 nan 0.000 0.447 36 L N 0.537 121.750 121.223 -0.016 0.000 1.956 36 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 36 L C 2.365 179.304 176.870 0.115 0.000 1.073 36 L CA 2.589 57.527 54.840 0.163 0.000 0.762 36 L CB -0.901 41.216 42.059 0.096 0.000 0.889 36 L HN 0.618 nan 8.230 nan 0.000 0.433 37 D N -1.425 118.994 120.400 0.032 0.000 2.160 37 D HA -0.257 4.383 4.640 -0.000 0.000 0.189 37 D C 1.819 178.139 176.300 0.033 0.000 1.003 37 D CA 2.303 56.323 54.000 0.033 0.000 0.846 37 D CB 0.079 40.881 40.800 0.003 0.000 0.949 37 D HN 0.374 nan 8.370 nan 0.000 0.446 38 T N 0.133 114.644 114.554 -0.072 0.000 2.685 38 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 38 T C 1.761 176.456 174.700 -0.008 0.000 1.034 38 T CA 1.258 63.301 62.100 -0.095 0.000 1.149 38 T CB -0.503 68.162 68.868 -0.339 0.000 0.860 38 T HN 0.134 nan 8.240 nan 0.000 0.449 39 F N 1.797 121.741 119.950 -0.009 0.000 2.046 39 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 39 F C 2.384 178.251 175.800 0.111 0.000 1.123 39 F CA 1.119 59.125 58.000 0.011 0.000 1.199 39 F CB -0.578 38.410 39.000 -0.020 0.000 0.972 39 F HN -0.019 nan 8.300 nan 0.000 0.474 40 K N 0.532 121.113 120.400 0.302 0.000 2.032 40 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 40 K C 2.014 178.709 176.600 0.158 0.000 1.048 40 K CA 1.410 57.814 56.287 0.195 0.000 0.927 40 K CB -0.879 31.703 32.500 0.137 0.000 0.712 40 K HN 0.220 nan 8.250 nan 0.000 0.441 41 K N -0.112 120.379 120.400 0.151 0.000 2.173 41 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 41 K C 0.682 177.291 176.600 0.014 0.000 1.046 41 K CA 1.328 57.669 56.287 0.091 0.000 0.929 41 K CB -0.099 32.488 32.500 0.145 0.000 0.720 41 K HN 0.076 nan 8.250 nan 0.000 0.453 42 Y N 1.258 121.590 120.300 0.054 0.000 2.882 42 Y HA 0.073 4.623 4.550 -0.000 0.000 0.361 42 Y C 0.625 176.592 175.900 0.112 0.000 1.058 42 Y CA 0.117 58.258 58.100 0.070 0.000 1.575 42 Y CB -0.375 38.116 38.460 0.052 0.000 1.383 42 Y HN 0.214 nan 8.280 nan 0.000 0.515 43 S N -2.743 113.030 115.700 0.122 0.000 2.967 43 S HA -0.265 4.205 4.470 -0.000 0.000 0.297 43 S C 0.353 175.053 174.600 0.166 0.000 1.312 43 S CA 0.692 58.961 58.200 0.114 0.000 1.163 43 S CB -2.275 60.968 63.200 0.072 0.000 1.377 43 S HN 0.273 nan 8.310 nan 0.000 0.724 44 V N 2.142 122.204 119.914 0.247 0.000 2.655 44 V HA 0.516 4.636 4.120 -0.000 0.000 0.300 44 V C 0.214 176.418 176.094 0.183 0.000 1.044 44 V CA 0.270 62.728 62.300 0.264 0.000 1.095 44 V CB 1.276 33.339 31.823 0.400 0.000 0.952 44 V HN 0.622 nan 8.190 nan 0.000 0.485 45 N N 4.585 123.369 118.700 0.141 0.000 2.599 45 N HA 0.371 5.111 4.740 -0.000 0.000 0.283 45 N C -0.727 174.822 175.510 0.065 0.000 1.160 45 N CA -0.286 52.820 53.050 0.094 0.000 0.869 45 N CB 1.786 40.319 38.487 0.075 0.000 1.448 45 N HN 0.818 nan 8.380 nan 0.000 0.535 46 E N 1.372 121.607 120.200 0.058 0.000 3.042 46 E HA 0.067 4.417 4.350 -0.000 0.000 0.144 46 E C -1.248 175.378 176.600 0.043 0.000 0.893 46 E CA -0.143 56.280 56.400 0.039 0.000 1.422 46 E CB 0.094 29.813 29.700 0.032 0.000 0.997 46 E HN 0.518 nan 8.360 nan 0.000 0.420 47 D N 1.831 122.258 120.400 0.046 0.000 2.706 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.230 47 D C 0.274 176.597 176.300 0.038 0.000 1.184 47 D CA 0.908 54.934 54.000 0.044 0.000 0.628 47 D CB -0.774 40.052 40.800 0.043 0.000 1.019 47 D HN 0.496 nan 8.370 nan 0.000 0.415 48 I N -1.820 118.757 120.570 0.012 0.000 3.384 48 I HA -0.220 3.950 4.170 -0.000 0.000 0.354 48 I C -0.012 176.110 176.117 0.007 0.000 1.101 48 I CA 0.617 61.908 61.300 -0.015 0.000 1.738 48 I CB -0.245 37.646 38.000 -0.182 0.000 1.174 48 I HN 0.042 nan 8.210 nan 0.000 0.442 49 D N 6.180 126.596 120.400 0.026 0.000 2.308 49 D HA 0.494 5.134 4.640 -0.000 0.000 0.251 49 D C 0.219 176.465 176.300 -0.090 0.000 1.127 49 D CA -0.244 53.758 54.000 0.003 0.000 0.876 49 D CB 1.478 42.309 40.800 0.052 0.000 1.176 49 D HN 0.663 nan 8.370 nan 0.000 0.446 50 V N 0.061 119.926 119.914 -0.082 0.000 2.378 50 V HA 0.587 4.707 4.120 -0.000 0.000 0.288 50 V C -0.375 175.603 176.094 -0.194 0.000 1.016 50 V CA -0.899 61.292 62.300 -0.183 0.000 0.840 50 V CB 1.479 33.175 31.823 -0.213 0.000 0.994 50 V HN 0.239 nan 8.190 nan 0.000 0.431 51 V N 4.981 124.757 119.914 -0.229 0.000 2.370 51 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 51 V C -0.565 175.432 176.094 -0.163 0.000 1.023 51 V CA -0.427 61.800 62.300 -0.122 0.000 0.857 51 V CB 1.290 33.067 31.823 -0.077 0.000 0.985 51 V HN 0.971 nan 8.190 nan 0.000 0.443 52 W N 4.524 125.828 121.300 0.006 0.000 2.338 52 W HA 0.627 5.287 4.660 -0.000 0.000 0.307 52 W C -0.047 176.485 176.519 0.022 0.000 1.167 52 W CA -0.557 56.796 57.345 0.014 0.000 1.208 52 W CB 1.732 31.202 29.460 0.017 0.000 1.228 52 W HN 0.548 nan 8.180 nan 0.000 0.499 53 V N 2.691 122.782 119.914 0.295 0.000 2.823 53 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 53 V C -1.748 174.488 176.094 0.237 0.000 1.072 53 V CA -2.468 59.955 62.300 0.204 0.000 0.937 53 V CB 2.069 33.969 31.823 0.128 0.000 1.013 53 V HN 0.399 nan 8.190 nan 0.000 0.430 54 P HA 0.056 nan 4.420 nan 0.000 0.214 54 P C 0.685 178.127 177.300 0.237 0.000 1.163 54 P CA 1.850 65.065 63.100 0.190 0.000 0.883 54 P CB 0.237 32.021 31.700 0.140 0.000 0.788 55 G N -2.132 106.788 108.800 0.200 0.000 2.533 55 G HA2 0.477 4.437 3.960 -0.000 0.000 0.304 55 G HA3 0.477 4.437 3.960 -0.000 0.000 0.304 55 G C 0.893 175.870 174.900 0.128 0.000 1.263 55 G CA 0.061 45.271 45.100 0.182 0.000 0.964 55 G HN 0.122 nan 8.290 nan 0.000 0.479 56 A N 0.203 123.060 122.820 0.062 0.000 1.986 56 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 56 A C 1.897 179.510 177.584 0.048 0.000 1.171 56 A CA 2.007 54.054 52.037 0.016 0.000 0.640 56 A CB -0.805 18.166 19.000 -0.049 0.000 0.811 56 A HN 0.824 nan 8.150 nan 0.000 0.451 57 Y N 0.701 120.986 120.300 -0.026 0.000 2.114 57 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 57 Y C 2.326 178.229 175.900 0.005 0.000 1.165 57 Y CA 2.393 60.487 58.100 -0.011 0.000 1.148 57 Y CB -0.164 38.296 38.460 -0.001 0.000 0.972 57 Y HN 0.383 nan 8.280 nan 0.000 0.504 58 E N 0.269 120.601 120.200 0.219 0.000 2.130 58 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 58 E C 2.241 178.872 176.600 0.051 0.000 0.998 58 E CA 1.365 57.851 56.400 0.142 0.000 0.806 58 E CB -0.648 29.133 29.700 0.134 0.000 0.738 58 E HN 0.520 nan 8.360 nan 0.000 0.459 59 L N 0.076 121.308 121.223 0.015 0.000 2.030 59 L HA -0.319 4.021 4.340 -0.000 0.000 0.222 59 L C 2.322 179.177 176.870 -0.026 0.000 1.082 59 L CA 1.692 56.519 54.840 -0.022 0.000 0.785 59 L CB -1.451 40.575 42.059 -0.055 0.000 0.895 59 L HN 0.327 nan 8.230 nan 0.000 0.439 60 G N 0.512 109.283 108.800 -0.049 0.000 2.777 60 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 60 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 60 G C 1.570 176.461 174.900 -0.016 0.000 1.295 60 G CA 2.353 47.424 45.100 -0.048 0.000 0.800 60 G HN 0.373 nan 8.290 nan 0.000 0.637 61 V N -1.233 118.681 119.914 -0.000 0.000 2.332 61 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 61 V C 2.708 178.815 176.094 0.021 0.000 1.055 61 V CA 2.962 65.274 62.300 0.019 0.000 1.038 61 V CB -1.610 30.236 31.823 0.038 0.000 0.651 61 V HN 0.369 nan 8.190 nan 0.000 0.450 62 T N 1.207 115.773 114.554 0.021 0.000 2.635 62 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 62 T C 2.205 176.905 174.700 0.001 0.000 1.040 62 T CA 2.442 64.551 62.100 0.016 0.000 1.156 62 T CB -0.760 68.116 68.868 0.013 0.000 0.863 62 T HN 0.824 nan 8.240 nan 0.000 0.430 63 A N 1.346 124.160 122.820 -0.011 0.000 1.858 63 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 63 A C 2.277 179.867 177.584 0.011 0.000 1.190 63 A CA 2.317 54.345 52.037 -0.015 0.000 0.617 63 A CB -1.096 17.894 19.000 -0.016 0.000 0.827 63 A HN 0.533 nan 8.150 nan 0.000 0.443 64 Q N -0.030 119.779 119.800 0.015 0.000 2.084 64 Q HA -0.272 4.068 4.340 -0.000 0.000 0.215 64 Q C 1.973 177.995 176.000 0.037 0.000 1.020 64 Q CA 3.296 59.115 55.803 0.025 0.000 0.887 64 Q CB -0.694 28.056 28.738 0.021 0.000 0.975 64 Q HN 0.615 nan 8.270 nan 0.000 0.413 65 A N 0.318 123.160 122.820 0.037 0.000 1.829 65 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 65 A C 2.190 179.819 177.584 0.074 0.000 1.207 65 A CA 1.823 53.890 52.037 0.050 0.000 0.622 65 A CB -1.213 17.816 19.000 0.047 0.000 0.846 65 A HN 0.517 nan 8.150 nan 0.000 0.447 66 L N -0.594 120.675 121.223 0.077 0.000 2.064 66 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 66 L C 2.764 179.753 176.870 0.198 0.000 1.077 66 L CA 1.483 56.409 54.840 0.142 0.000 0.766 66 L CB -1.199 40.845 42.059 -0.025 0.000 0.890 66 L HN 0.584 nan 8.230 nan 0.000 0.435 67 G N -0.130 108.737 108.800 0.112 0.000 2.433 67 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 67 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 67 G C 1.654 176.611 174.900 0.096 0.000 1.186 67 G CA 0.482 45.649 45.100 0.112 0.000 0.779 67 G HN 0.304 nan 8.290 nan 0.000 0.543 68 K N 0.968 121.411 120.400 0.072 0.000 2.280 68 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 68 K C 2.751 179.374 176.600 0.040 0.000 1.047 68 K CA 1.130 57.448 56.287 0.051 0.000 0.942 68 K CB -0.060 32.464 32.500 0.041 0.000 0.739 68 K HN 0.461 nan 8.250 nan 0.000 0.457 69 S N -0.086 115.649 115.700 0.058 0.000 2.547 69 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 69 S C 1.599 176.177 174.600 -0.036 0.000 0.980 69 S CA 0.783 58.997 58.200 0.023 0.000 0.941 69 S CB -0.424 62.811 63.200 0.059 0.000 0.763 69 S HN 0.445 nan 8.310 nan 0.000 0.532 70 G N 1.672 110.460 108.800 -0.020 0.000 2.200 70 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.268 70 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.268 70 G C 0.854 175.638 174.900 -0.193 0.000 0.986 70 G CA 1.033 46.091 45.100 -0.071 0.000 0.677 70 G HN 0.634 nan 8.290 nan 0.000 0.532 71 K N -1.322 118.897 120.400 -0.302 0.000 2.167 71 K HA 0.138 4.458 4.320 -0.000 0.000 0.203 71 K C 0.616 176.733 176.600 -0.805 0.000 1.052 71 K CA 0.869 56.788 56.287 -0.613 0.000 0.956 71 K CB 0.139 32.121 32.500 -0.862 0.000 0.735 71 K HN 0.549 nan 8.250 nan 0.000 0.451 72 Y N -0.841 119.353 120.300 -0.176 0.000 2.528 72 Y HA 0.210 4.760 4.550 -0.000 0.000 0.335 72 Y C 1.105 176.847 175.900 -0.264 0.000 1.093 72 Y CA -0.883 57.095 58.100 -0.203 0.000 1.134 72 Y CB 0.898 39.323 38.460 -0.058 0.000 1.253 72 Y HN -0.069 nan 8.280 nan 0.000 0.478 73 H N 0.197 119.311 119.070 0.074 0.000 2.547 73 H HA 0.589 5.145 4.556 -0.000 0.000 0.272 73 H C -0.168 175.224 175.328 0.107 0.000 0.971 73 H CA 0.621 56.718 56.048 0.081 0.000 1.245 73 H CB 0.590 30.394 29.762 0.069 0.000 1.440 73 H HN 0.599 nan 8.280 nan 0.000 0.540 74 A N 1.326 124.329 122.820 0.304 0.000 2.540 74 A HA 0.509 4.829 4.320 -0.000 0.000 0.297 74 A C -1.428 176.336 177.584 0.299 0.000 1.056 74 A CA -0.836 51.377 52.037 0.294 0.000 0.700 74 A CB 1.242 20.462 19.000 0.367 0.000 1.280 74 A HN 0.192 nan 8.150 nan 0.000 0.398 75 I N 0.376 121.023 120.570 0.129 0.000 2.433 75 I HA 0.793 4.963 4.170 -0.000 0.000 0.292 75 I C -0.695 175.430 176.117 0.013 0.000 1.001 75 I CA -1.163 60.154 61.300 0.029 0.000 1.119 75 I CB 0.849 38.815 38.000 -0.057 0.000 1.289 75 I HN 0.479 nan 8.210 nan 0.000 0.438 76 V N 6.154 126.065 119.914 -0.006 0.000 2.417 76 V HA 0.538 4.658 4.120 -0.000 0.000 0.291 76 V C -0.297 175.743 176.094 -0.091 0.000 1.024 76 V CA -0.149 62.126 62.300 -0.042 0.000 0.861 76 V CB 1.273 33.077 31.823 -0.032 0.000 0.985 76 V HN 0.994 nan 8.190 nan 0.000 0.436 77 C N 7.632 126.863 119.300 -0.114 0.000 2.303 77 C HA 0.759 5.219 4.460 -0.000 0.000 0.326 77 C C -0.361 174.502 174.990 -0.211 0.000 1.285 77 C CA -1.050 57.876 59.018 -0.153 0.000 1.675 77 C CB 0.136 27.795 27.740 -0.136 0.000 2.289 77 C HN 0.696 nan 8.230 nan 0.000 0.512 78 L N 2.943 124.046 121.223 -0.199 0.000 2.342 78 L HA 0.985 5.324 4.340 -0.000 0.000 0.271 78 L C 0.547 177.317 176.870 -0.166 0.000 1.008 78 L CA 0.490 55.211 54.840 -0.199 0.000 0.818 78 L CB 1.645 43.600 42.059 -0.174 0.000 1.296 78 L HN 1.063 nan 8.230 nan 0.000 0.427 79 G N 0.887 109.594 108.800 -0.156 0.000 2.451 79 G HA2 0.747 4.707 3.960 -0.000 0.000 0.292 79 G HA3 0.747 4.707 3.960 -0.000 0.000 0.292 79 G C -2.287 172.573 174.900 -0.066 0.000 1.427 79 G CA 0.009 45.061 45.100 -0.081 0.000 0.792 79 G HN 0.770 nan 8.290 nan 0.000 0.498 80 A N -0.795 122.032 122.820 0.012 0.000 2.456 80 A HA 0.761 5.081 4.320 -0.000 0.000 0.288 80 A C -1.256 176.369 177.584 0.067 0.000 1.042 80 A CA -0.234 51.829 52.037 0.044 0.000 0.738 80 A CB 1.819 20.876 19.000 0.095 0.000 1.266 80 A HN 2.146 nan 8.150 nan 0.000 0.407 81 V N 5.073 125.015 119.914 0.047 0.000 2.325 81 V HA 0.619 4.739 4.120 -0.000 0.000 0.280 81 V C -0.319 175.910 176.094 0.226 0.000 1.016 81 V CA -0.388 61.940 62.300 0.047 0.000 0.818 81 V CB 1.163 32.937 31.823 -0.082 0.000 1.019 81 V HN 1.417 nan 8.190 nan 0.000 0.434 82 V N 3.791 123.848 119.914 0.239 0.000 2.546 82 V HA 0.509 4.629 4.120 -0.000 0.000 0.284 82 V C 0.515 176.745 176.094 0.226 0.000 1.050 82 V CA -0.742 61.697 62.300 0.233 0.000 0.981 82 V CB 1.110 33.024 31.823 0.150 0.000 0.990 82 V HN 0.967 nan 8.190 nan 0.000 0.474 83 K N 3.793 124.173 120.400 -0.033 0.000 2.079 83 K HA 0.247 4.567 4.320 -0.000 0.000 0.255 83 K C 1.286 177.783 176.600 -0.171 0.000 1.114 83 K CA 0.631 56.603 56.287 -0.524 0.000 1.056 83 K CB -0.217 31.658 32.500 -1.042 0.000 1.176 83 K HN 1.022 nan 8.250 nan 0.000 0.353 84 G N 3.307 112.099 108.800 -0.013 0.000 2.454 84 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 84 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 84 G C 0.511 175.404 174.900 -0.012 0.000 1.217 84 G CA 0.922 46.031 45.100 0.015 0.000 0.799 84 G HN 0.640 nan 8.290 nan 0.000 0.538 85 D N -1.339 119.066 120.400 0.009 0.000 2.874 85 D HA 0.078 4.718 4.640 -0.000 0.000 0.165 85 D C 1.144 177.459 176.300 0.025 0.000 1.410 85 D CA 0.682 54.687 54.000 0.008 0.000 1.561 85 D CB -0.441 40.371 40.800 0.021 0.000 1.417 85 D HN 0.353 nan 8.370 nan 0.000 0.196 86 T N -0.060 114.537 114.554 0.072 0.000 2.698 86 T HA 0.084 4.434 4.350 -0.000 0.000 0.295 86 T C 1.472 176.263 174.700 0.150 0.000 1.007 86 T CA 0.323 62.484 62.100 0.101 0.000 0.980 86 T CB 1.000 69.943 68.868 0.125 0.000 1.036 86 T HN 0.144 nan 8.240 nan 0.000 0.526 87 S N -0.792 114.987 115.700 0.132 0.000 2.500 87 S HA -0.223 4.247 4.470 -0.000 0.000 0.239 87 S C 1.807 176.505 174.600 0.163 0.000 0.989 87 S CA 0.933 59.218 58.200 0.142 0.000 0.951 87 S CB -1.110 62.138 63.200 0.080 0.000 0.759 87 S HN 0.813 nan 8.310 nan 0.000 0.523 88 H N 0.594 119.723 119.070 0.099 0.000 2.362 88 H HA -0.225 4.331 4.556 -0.000 0.000 0.294 88 H C 1.728 177.115 175.328 0.099 0.000 1.113 88 H CA 2.233 58.328 56.048 0.078 0.000 1.253 88 H CB -0.757 29.043 29.762 0.064 0.000 1.363 88 H HN 0.707 nan 8.280 nan 0.000 0.494 89 Y N 2.120 122.510 120.300 0.150 0.000 2.014 89 Y HA -0.318 4.232 4.550 -0.000 0.000 0.272 89 Y C 2.363 178.294 175.900 0.052 0.000 1.164 89 Y CA 2.363 60.513 58.100 0.083 0.000 1.114 89 Y CB -0.649 37.847 38.460 0.060 0.000 0.961 89 Y HN 0.218 nan 8.280 nan 0.000 0.489 90 D N 0.527 120.989 120.400 0.104 0.000 2.127 90 D HA -0.326 4.314 4.640 -0.000 0.000 0.190 90 D C 2.341 178.591 176.300 -0.084 0.000 1.000 90 D CA 1.845 55.821 54.000 -0.041 0.000 0.839 90 D CB -0.985 39.858 40.800 0.071 0.000 0.955 90 D HN 0.533 nan 8.370 nan 0.000 0.446 91 A N 1.225 124.015 122.820 -0.049 0.000 1.882 91 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 91 A C 2.688 180.258 177.584 -0.023 0.000 1.253 91 A CA 2.827 54.825 52.037 -0.065 0.000 0.664 91 A CB -1.184 17.707 19.000 -0.182 0.000 0.838 91 A HN 0.174 nan 8.150 nan 0.000 0.460 92 V N -0.518 119.388 119.914 -0.013 0.000 2.220 92 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 92 V C 2.561 178.619 176.094 -0.059 0.000 1.049 92 V CA 2.167 64.495 62.300 0.046 0.000 1.003 92 V CB -1.179 30.660 31.823 0.026 0.000 0.634 92 V HN 0.407 nan 8.190 nan 0.000 0.444 93 V N 0.949 120.758 119.914 -0.176 0.000 2.277 93 V HA -0.358 3.762 4.120 -0.000 0.000 0.253 93 V C 2.336 178.367 176.094 -0.104 0.000 1.067 93 V CA 2.522 64.703 62.300 -0.199 0.000 1.047 93 V CB -0.994 30.570 31.823 -0.433 0.000 0.649 93 V HN 0.609 nan 8.190 nan 0.000 0.447 94 N N 0.129 118.763 118.700 -0.110 0.000 2.062 94 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 94 N C 2.100 177.550 175.510 -0.100 0.000 1.042 94 N CA 1.850 54.845 53.050 -0.092 0.000 0.845 94 N CB -0.667 37.776 38.487 -0.074 0.000 1.024 94 N HN 0.437 nan 8.380 nan 0.000 0.424 95 S N 1.426 117.050 115.700 -0.127 0.000 2.372 95 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 95 S C 2.138 176.586 174.600 -0.253 0.000 1.044 95 S CA 1.435 59.473 58.200 -0.269 0.000 1.050 95 S CB -0.529 62.357 63.200 -0.523 0.000 0.901 95 S HN 0.538 nan 8.310 nan 0.000 0.447 96 A N 1.305 124.033 122.820 -0.154 0.000 1.842 96 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 96 A C 2.326 179.970 177.584 0.100 0.000 1.206 96 A CA 2.359 54.367 52.037 -0.048 0.000 0.630 96 A CB -1.576 17.425 19.000 0.002 0.000 0.839 96 A HN 0.490 nan 8.150 nan 0.000 0.447 97 S N -0.743 115.078 115.700 0.202 0.000 2.369 97 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 97 S C 2.374 176.957 174.600 -0.027 0.000 1.043 97 S CA 2.537 60.803 58.200 0.110 0.000 1.074 97 S CB -0.766 62.305 63.200 -0.215 0.000 0.962 97 S HN 0.781 nan 8.310 nan 0.000 0.433 98 S N 0.349 116.004 115.700 -0.076 0.000 2.368 98 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 98 S C 2.029 176.592 174.600 -0.062 0.000 1.044 98 S CA 2.118 60.269 58.200 -0.081 0.000 1.062 98 S CB -1.478 61.666 63.200 -0.093 0.000 0.931 98 S HN 0.766 nan 8.310 nan 0.000 0.440 99 G N 0.950 109.702 108.800 -0.080 0.000 2.514 99 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 99 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 99 G C 1.539 176.428 174.900 -0.018 0.000 1.198 99 G CA 1.341 46.397 45.100 -0.074 0.000 0.780 99 G HN 0.504 nan 8.290 nan 0.000 0.565 100 V N 0.647 120.579 119.914 0.031 0.000 2.380 100 V HA -0.180 3.940 4.120 -0.000 0.000 0.251 100 V C 2.711 178.833 176.094 0.046 0.000 1.063 100 V CA 1.756 64.098 62.300 0.069 0.000 1.055 100 V CB -0.557 31.389 31.823 0.205 0.000 0.657 100 V HN 0.334 nan 8.190 nan 0.000 0.455 101 L N 0.201 121.435 121.223 0.018 0.000 1.948 101 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 101 L C 2.642 179.512 176.870 -0.000 0.000 1.074 101 L CA 2.419 57.253 54.840 -0.010 0.000 0.753 101 L CB -1.019 41.011 42.059 -0.049 0.000 0.888 101 L HN 0.302 nan 8.230 nan 0.000 0.432 102 S N -0.006 115.688 115.700 -0.010 0.000 2.381 102 S HA -0.342 4.128 4.470 -0.000 0.000 0.230 102 S C 2.045 176.651 174.600 0.010 0.000 1.052 102 S CA 1.595 59.792 58.200 -0.004 0.000 1.068 102 S CB -1.002 62.189 63.200 -0.015 0.000 0.918 102 S HN 0.702 nan 8.310 nan 0.000 0.448 103 A N 1.656 124.482 122.820 0.011 0.000 1.849 103 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 103 A C 2.441 180.046 177.584 0.035 0.000 1.202 103 A CA 2.148 54.197 52.037 0.021 0.000 0.629 103 A CB -1.752 17.259 19.000 0.017 0.000 0.834 103 A HN 0.557 nan 8.150 nan 0.000 0.447 104 G N -0.337 108.486 108.800 0.037 0.000 2.513 104 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 104 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 104 G C 1.431 176.372 174.900 0.068 0.000 1.160 104 G CA 1.309 46.440 45.100 0.051 0.000 0.767 104 G HN 0.341 nan 8.290 nan 0.000 0.571 105 L N 0.993 122.247 121.223 0.052 0.000 1.976 105 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 105 L C 2.701 179.604 176.870 0.055 0.000 1.071 105 L CA 1.720 56.593 54.840 0.055 0.000 0.746 105 L CB -1.541 40.538 42.059 0.033 0.000 0.890 105 L HN 0.211 nan 8.230 nan 0.000 0.432 106 N N 0.242 118.967 118.700 0.042 0.000 2.104 106 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 106 N C 1.988 177.528 175.510 0.049 0.000 1.024 106 N CA 1.693 54.766 53.050 0.038 0.000 0.853 106 N CB -0.412 38.092 38.487 0.028 0.000 1.008 106 N HN 0.436 nan 8.380 nan 0.000 0.424 107 S N -0.993 114.742 115.700 0.059 0.000 2.461 107 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 107 S C 1.604 176.261 174.600 0.096 0.000 1.005 107 S CA 0.761 59.003 58.200 0.070 0.000 0.942 107 S CB -0.275 62.968 63.200 0.072 0.000 0.776 107 S HN 0.466 nan 8.310 nan 0.000 0.514 108 G N 0.373 109.242 108.800 0.115 0.000 2.155 108 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 108 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 108 G C -0.002 175.052 174.900 0.256 0.000 0.983 108 G CA 0.301 45.505 45.100 0.172 0.000 0.676 108 G HN 0.857 nan 8.290 nan 0.000 0.528 109 V N 0.465 120.486 119.914 0.179 0.000 2.495 109 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 109 V C -1.978 174.159 176.094 0.073 0.000 1.031 109 V CA -2.099 60.294 62.300 0.156 0.000 0.871 109 V CB 2.090 33.988 31.823 0.125 0.000 0.988 109 V HN 0.032 nan 8.190 nan 0.000 0.432 110 P HA 0.114 nan 4.420 nan 0.000 0.262 110 P C -0.764 176.526 177.300 -0.017 0.000 1.199 110 P CA 0.102 63.142 63.100 -0.101 0.000 0.763 110 P CB 0.077 31.609 31.700 -0.280 0.000 0.790 111 C N 4.805 124.104 119.300 -0.001 0.000 2.293 111 C HA 0.303 4.763 4.460 -0.000 0.000 0.323 111 C C 0.298 175.297 174.990 0.015 0.000 1.240 111 C CA -0.697 58.329 59.018 0.012 0.000 1.497 111 C CB 0.511 28.265 27.740 0.024 0.000 2.171 111 C HN 0.322 nan 8.230 nan 0.000 0.465 112 V N 3.689 123.601 119.914 -0.002 0.000 2.488 112 V HA 0.102 4.222 4.120 -0.000 0.000 0.277 112 V C 0.080 176.187 176.094 0.022 0.000 1.046 112 V CA -0.063 62.236 62.300 -0.001 0.000 0.986 112 V CB 0.521 32.313 31.823 -0.052 0.000 0.989 112 V HN 0.768 nan 8.190 nan 0.000 0.475 113 F N 4.798 124.706 119.950 -0.071 0.000 2.619 113 F HA 0.529 5.056 4.527 -0.000 0.000 0.350 113 F C 1.089 176.847 175.800 -0.070 0.000 1.259 113 F CA -0.560 57.400 58.000 -0.068 0.000 1.204 113 F CB 0.103 39.065 39.000 -0.063 0.000 1.556 113 F HN 0.518 nan 8.300 nan 0.000 0.650 114 G N 5.294 113.906 108.800 -0.313 0.000 4.198 114 G HA2 0.406 4.366 3.960 -0.000 0.000 0.282 114 G HA3 0.406 4.366 3.960 -0.000 0.000 0.282 114 G C -1.164 173.511 174.900 -0.376 0.000 1.262 114 G CA -0.192 44.753 45.100 -0.258 0.000 1.473 114 G HN 0.503 nan 8.290 nan 0.000 0.624 115 V N 1.392 120.915 119.914 -0.652 0.000 2.487 115 V HA 0.631 4.751 4.120 -0.000 0.000 0.298 115 V C -0.331 175.614 176.094 -0.249 0.000 1.028 115 V CA -1.099 60.888 62.300 -0.522 0.000 0.860 115 V CB 1.469 32.863 31.823 -0.715 0.000 0.991 115 V HN 0.231 nan 8.190 nan 0.000 0.427 116 L N 5.818 126.982 121.223 -0.098 0.000 2.397 116 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 116 L C 0.777 177.681 176.870 0.057 0.000 1.148 116 L CA 0.193 55.040 54.840 0.011 0.000 0.825 116 L CB 1.564 43.642 42.059 0.032 0.000 1.117 116 L HN 0.920 nan 8.230 nan 0.000 0.456 117 T N -2.029 112.594 114.554 0.116 0.000 3.697 117 T HA 0.278 4.628 4.350 -0.000 0.000 0.260 117 T C -0.021 174.827 174.700 0.245 0.000 0.998 117 T CA -0.605 61.596 62.100 0.168 0.000 1.128 117 T CB -0.349 68.594 68.868 0.126 0.000 1.082 117 T HN 0.429 nan 8.240 nan 0.000 0.541 118 C N 1.382 120.794 119.300 0.186 0.000 2.470 118 C HA 0.391 4.851 4.460 -0.000 0.000 0.350 118 C C 1.740 176.807 174.990 0.127 0.000 1.341 118 C CA -0.397 58.704 59.018 0.139 0.000 2.440 118 C CB 0.848 28.642 27.740 0.089 0.000 2.295 118 C HN 0.633 nan 8.230 nan 0.000 0.645 119 D N 0.812 121.231 120.400 0.032 0.000 2.121 119 D HA -0.016 4.624 4.640 -0.000 0.000 0.209 119 D C 0.312 176.593 176.300 -0.032 0.000 0.981 119 D CA 1.228 55.187 54.000 -0.069 0.000 0.875 119 D CB -0.434 40.315 40.800 -0.086 0.000 1.016 119 D HN 0.769 nan 8.370 nan 0.000 0.452 120 N N -0.032 118.662 118.700 -0.011 0.000 2.515 120 N HA 0.085 4.825 4.740 -0.000 0.000 0.279 120 N C 0.715 176.240 175.510 0.024 0.000 1.164 120 N CA -0.415 52.635 53.050 -0.000 0.000 0.982 120 N CB 1.240 39.722 38.487 -0.009 0.000 1.170 120 N HN -0.182 nan 8.380 nan 0.000 0.474 121 M N 0.556 120.169 119.600 0.022 0.000 2.089 121 M HA -0.250 4.230 4.480 -0.000 0.000 0.257 121 M C 1.429 177.750 176.300 0.035 0.000 1.071 121 M CA 1.779 57.098 55.300 0.032 0.000 1.096 121 M CB -0.998 31.598 32.600 -0.006 0.000 1.330 121 M HN 0.853 nan 8.290 nan 0.000 0.403 122 D N -0.848 119.562 120.400 0.017 0.000 2.133 122 D HA -0.256 4.384 4.640 -0.000 0.000 0.192 122 D C 1.776 178.097 176.300 0.035 0.000 1.001 122 D CA 2.069 56.082 54.000 0.023 0.000 0.844 122 D CB -0.151 40.654 40.800 0.009 0.000 0.944 122 D HN 0.660 nan 8.370 nan 0.000 0.447 123 Q N 0.334 120.153 119.800 0.032 0.000 2.112 123 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 123 Q C 2.382 178.410 176.000 0.047 0.000 0.987 123 Q CA 1.718 57.542 55.803 0.035 0.000 0.858 123 Q CB -0.233 28.525 28.738 0.034 0.000 0.905 123 Q HN 0.331 nan 8.270 nan 0.000 0.420 124 A N 1.431 124.287 122.820 0.060 0.000 1.851 124 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 124 A C 2.042 179.670 177.584 0.074 0.000 1.195 124 A CA 1.584 53.664 52.037 0.072 0.000 0.622 124 A CB -0.778 18.278 19.000 0.093 0.000 0.831 124 A HN 0.317 nan 8.150 nan 0.000 0.444 125 I N 0.967 121.592 120.570 0.091 0.000 2.229 125 I HA -0.303 3.867 4.170 -0.000 0.000 0.250 125 I C 1.937 178.095 176.117 0.068 0.000 1.096 125 I CA 1.617 62.982 61.300 0.108 0.000 1.358 125 I CB -1.784 36.286 38.000 0.116 0.000 1.047 125 I HN 0.403 nan 8.210 nan 0.000 0.422 126 N N 0.633 119.364 118.700 0.050 0.000 2.270 126 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 126 N C 1.804 177.328 175.510 0.023 0.000 1.016 126 N CA 0.724 53.794 53.050 0.033 0.000 0.870 126 N CB -0.041 38.462 38.487 0.027 0.000 0.979 126 N HN 0.341 nan 8.380 nan 0.000 0.431 127 R N 0.937 121.452 120.500 0.026 0.000 2.193 127 R HA 0.116 4.456 4.340 -0.000 0.000 0.213 127 R C 0.677 176.979 176.300 0.003 0.000 1.055 127 R CA 0.045 56.153 56.100 0.013 0.000 0.995 127 R CB -0.376 29.935 30.300 0.018 0.000 0.893 127 R HN 0.053 nan 8.270 nan 0.000 0.459 128 A N 0.386 123.215 122.820 0.015 0.000 3.258 128 A HA 0.480 4.800 4.320 -0.000 0.000 0.275 128 A C 0.729 178.311 177.584 -0.003 0.000 1.452 128 A CA 0.269 52.309 52.037 0.004 0.000 1.120 128 A CB -0.551 18.462 19.000 0.022 0.000 1.107 128 A HN 0.341 nan 8.150 nan 0.000 0.651 129 G N -1.031 107.764 108.800 -0.009 0.000 2.130 129 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.216 129 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.216 129 G C 0.640 175.541 174.900 0.002 0.000 0.999 129 G CA 0.214 45.308 45.100 -0.010 0.000 0.686 129 G HN 1.377 nan 8.290 nan 0.000 0.515 130 G N -0.216 108.589 108.800 0.009 0.000 2.736 130 G HA2 0.611 4.571 3.960 -0.000 0.000 0.229 130 G HA3 0.611 4.571 3.960 -0.000 0.000 0.229 130 G C 1.003 175.908 174.900 0.009 0.000 1.380 130 G CA 0.152 45.261 45.100 0.015 0.000 1.040 130 G HN 0.786 nan 8.290 nan 0.000 0.568 131 K N -1.042 119.364 120.400 0.011 0.000 2.555 131 K HA 0.289 4.609 4.320 -0.000 0.000 0.193 131 K C 1.327 177.930 176.600 0.004 0.000 1.032 131 K CA 1.079 57.370 56.287 0.006 0.000 1.004 131 K CB 0.210 32.715 32.500 0.007 0.000 0.804 131 K HN 0.261 nan 8.250 nan 0.000 0.496 132 A N 1.166 123.989 122.820 0.005 0.000 2.387 132 A HA 0.474 4.794 4.320 -0.000 0.000 0.234 132 A C 0.914 178.495 177.584 -0.005 0.000 1.253 132 A CA 0.157 52.196 52.037 0.003 0.000 0.894 132 A CB -0.214 18.791 19.000 0.009 0.000 0.963 132 A HN 0.548 nan 8.150 nan 0.000 0.508 133 G N 0.081 108.876 108.800 -0.008 0.000 2.568 133 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.222 133 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.222 133 G C -0.503 174.383 174.900 -0.022 0.000 1.321 133 G CA -0.055 45.035 45.100 -0.017 0.000 0.893 133 G HN 0.941 nan 8.290 nan 0.000 0.569 134 N N 0.141 118.818 118.700 -0.038 0.000 2.549 134 N HA 0.271 5.011 4.740 -0.000 0.000 0.281 134 N C 0.858 176.326 175.510 -0.069 0.000 1.084 134 N CA -0.195 52.826 53.050 -0.049 0.000 0.862 134 N CB 1.601 40.055 38.487 -0.056 0.000 1.333 134 N HN 0.733 nan 8.380 nan 0.000 0.523 135 K N 2.163 122.527 120.400 -0.060 0.000 2.063 135 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 135 K C 1.641 178.173 176.600 -0.113 0.000 1.048 135 K CA 1.868 58.110 56.287 -0.075 0.000 0.928 135 K CB -0.239 32.227 32.500 -0.057 0.000 0.713 135 K HN 0.652 nan 8.250 nan 0.000 0.442 136 G N 0.666 109.398 108.800 -0.114 0.000 2.586 136 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 136 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 136 G C 1.549 176.326 174.900 -0.206 0.000 1.216 136 G CA 1.455 46.465 45.100 -0.149 0.000 0.786 136 G HN 0.471 nan 8.290 nan 0.000 0.583 137 A N 0.851 123.556 122.820 -0.191 0.000 1.873 137 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 137 A C 2.185 179.599 177.584 -0.283 0.000 1.193 137 A CA 2.252 54.142 52.037 -0.244 0.000 0.629 137 A CB -0.651 18.248 19.000 -0.169 0.000 0.826 137 A HN 0.515 nan 8.150 nan 0.000 0.447 138 E N -0.036 120.040 120.200 -0.206 0.000 2.070 138 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 138 E C 2.349 178.809 176.600 -0.234 0.000 1.004 138 E CA 1.626 57.908 56.400 -0.197 0.000 0.805 138 E CB -0.266 29.356 29.700 -0.130 0.000 0.744 138 E HN 0.611 nan 8.360 nan 0.000 0.451 139 S N 0.786 116.355 115.700 -0.218 0.000 2.359 139 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 139 S C 2.137 176.549 174.600 -0.314 0.000 1.035 139 S CA 1.096 59.167 58.200 -0.215 0.000 1.018 139 S CB -0.404 62.686 63.200 -0.183 0.000 0.876 139 S HN 0.438 nan 8.310 nan 0.000 0.448 140 A N 2.318 124.853 122.820 -0.474 0.000 1.851 140 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 140 A C 2.116 179.271 177.584 -0.716 0.000 1.195 140 A CA 1.447 52.973 52.037 -0.852 0.000 0.622 140 A CB -1.014 17.186 19.000 -1.335 0.000 0.831 140 A HN 0.411 nan 8.150 nan 0.000 0.444 141 L N 0.007 120.862 121.223 -0.612 0.000 2.021 141 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 141 L C 2.449 179.091 176.870 -0.380 0.000 1.074 141 L CA 2.926 57.435 54.840 -0.551 0.000 0.760 141 L CB -1.715 40.049 42.059 -0.491 0.000 0.889 141 L HN 0.450 nan 8.230 nan 0.000 0.433 142 T N 0.367 114.741 114.554 -0.301 0.000 2.746 142 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 142 T C 1.952 176.532 174.700 -0.200 0.000 1.039 142 T CA 1.465 63.437 62.100 -0.215 0.000 1.142 142 T CB -0.304 68.465 68.868 -0.166 0.000 0.866 142 T HN 0.567 nan 8.240 nan 0.000 0.444 143 A N 1.364 124.051 122.820 -0.221 0.000 1.873 143 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 143 A C 2.238 179.756 177.584 -0.110 0.000 1.193 143 A CA 1.652 53.601 52.037 -0.147 0.000 0.629 143 A CB -0.954 17.940 19.000 -0.177 0.000 0.826 143 A HN 0.535 nan 8.150 nan 0.000 0.447 144 I N -0.891 119.531 120.570 -0.246 0.000 2.052 144 I HA -0.343 3.827 4.170 -0.000 0.000 0.235 144 I C 2.636 178.675 176.117 -0.129 0.000 1.046 144 I CA 2.152 63.379 61.300 -0.121 0.000 1.308 144 I CB -0.621 37.281 38.000 -0.163 0.000 1.031 144 I HN 0.581 nan 8.210 nan 0.000 0.395 145 E N 0.554 120.663 120.200 -0.151 0.000 2.086 145 E HA -0.290 4.059 4.350 -0.000 0.000 0.200 145 E C 2.331 178.851 176.600 -0.133 0.000 1.012 145 E CA 1.724 58.045 56.400 -0.133 0.000 0.812 145 E CB 0.048 29.664 29.700 -0.140 0.000 0.743 145 E HN 0.278 nan 8.360 nan 0.000 0.453 146 M N 0.308 119.813 119.600 -0.159 0.000 2.086 146 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 146 M C 2.438 178.585 176.300 -0.255 0.000 1.067 146 M CA 1.617 56.776 55.300 -0.234 0.000 1.116 146 M CB -1.408 31.016 32.600 -0.293 0.000 1.348 146 M HN 0.266 nan 8.290 nan 0.000 0.407 147 A N -0.143 122.570 122.820 -0.178 0.000 1.849 147 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 147 A C 2.484 179.998 177.584 -0.117 0.000 1.202 147 A CA 2.907 54.853 52.037 -0.151 0.000 0.629 147 A CB -1.399 17.446 19.000 -0.258 0.000 0.834 147 A HN 0.514 nan 8.150 nan 0.000 0.447 148 S N -0.693 114.822 115.700 -0.309 0.000 2.372 148 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 148 S C 1.976 176.703 174.600 0.212 0.000 1.044 148 S CA 1.924 60.103 58.200 -0.035 0.000 1.050 148 S CB -0.642 62.556 63.200 -0.005 0.000 0.901 148 S HN 0.630 nan 8.310 nan 0.000 0.447 149 L N 0.633 121.943 121.223 0.145 0.000 2.013 149 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 149 L C 2.049 179.362 176.870 0.740 0.000 1.073 149 L CA 2.105 57.115 54.840 0.283 0.000 0.753 149 L CB -0.956 41.233 42.059 0.218 0.000 0.890 149 L HN 0.340 nan 8.230 nan 0.000 0.432 150 F N 0.007 120.172 119.950 0.359 0.000 2.202 150 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 150 F C 1.296 177.206 175.800 0.184 0.000 1.082 150 F CA 0.760 58.975 58.000 0.358 0.000 1.313 150 F CB -0.695 38.459 39.000 0.258 0.000 1.024 150 F HN 0.207 nan 8.300 nan 0.000 0.495 151 E N -0.732 119.731 120.200 0.438 0.000 2.731 151 E HA 0.176 4.526 4.350 -0.000 0.000 0.220 151 E C 0.717 177.544 176.600 0.379 0.000 1.087 151 E CA 0.026 56.616 56.400 0.317 0.000 1.020 151 E CB -0.202 29.708 29.700 0.350 0.000 1.339 151 E HN 0.319 nan 8.360 nan 0.000 0.444 152 H N -0.143 119.033 119.070 0.177 0.000 1.798 152 H HA -0.112 4.444 4.556 -0.000 0.000 0.115 152 H C 0.664 176.089 175.328 0.161 0.000 0.982 152 H CA 1.147 57.320 56.048 0.208 0.000 0.416 152 H CB 0.030 29.980 29.762 0.312 0.000 0.316 152 H HN 0.427 nan 8.280 nan 0.000 0.209 153 H N 1.886 121.105 119.070 0.249 0.000 2.379 153 H HA 0.298 4.854 4.556 -0.000 0.000 0.308 153 H C 2.267 177.599 175.328 0.007 0.000 1.047 153 H CA 1.809 57.907 56.048 0.084 0.000 1.371 153 H CB -0.126 29.796 29.762 0.266 0.000 1.449 153 H HN 0.142 nan 8.280 nan 0.000 0.564 154 L N 0.090 120.615 121.223 -1.163 0.000 3.437 154 L HA -0.414 3.926 4.340 -0.000 0.000 0.069 154 L C -0.199 176.145 176.870 -0.877 0.000 4.438 154 L CA 3.125 57.412 54.840 -0.922 0.000 0.479 154 L CB -1.560 40.300 42.059 -0.331 0.000 3.549 154 L HN 0.767 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.158 120.400 -0.403 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 155 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543