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_A 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 2.368 121.082 118.700 0.022 0.000 2.621 2 N HA 0.238 4.978 4.740 -0.000 0.000 0.271 2 N C -1.444 174.091 175.510 0.042 0.000 1.181 2 N CA -0.463 52.606 53.050 0.032 0.000 0.805 2 N CB 0.767 39.272 38.487 0.030 0.000 1.351 2 N HN 0.698 nan 8.380 nan 0.000 0.539 3 E N 2.560 122.783 120.200 0.039 0.000 2.168 3 E HA 0.053 4.403 4.350 -0.000 0.000 0.254 3 E C -0.101 176.541 176.600 0.070 0.000 1.228 3 E CA 0.141 56.562 56.400 0.034 0.000 0.956 3 E CB 0.627 30.333 29.700 0.009 0.000 1.031 3 E HN 0.485 nan 8.360 nan 0.000 0.441 4 L N 3.860 125.145 121.223 0.102 0.000 2.356 4 L HA 0.234 4.574 4.340 -0.000 0.000 0.282 4 L C 0.473 177.369 176.870 0.044 0.000 1.132 4 L CA 0.062 55.057 54.840 0.258 0.000 0.923 4 L CB -0.130 42.113 42.059 0.306 0.000 1.278 4 L HN 0.481 nan 8.230 nan 0.000 0.436 5 E N 1.368 121.456 120.200 -0.187 0.000 2.221 5 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 5 E C 0.105 176.315 176.600 -0.650 0.000 0.933 5 E CA -0.670 55.535 56.400 -0.324 0.000 0.809 5 E CB 2.070 31.615 29.700 -0.258 0.000 1.190 5 E HN 0.517 nan 8.360 nan 0.000 0.406 6 G N 0.911 109.451 108.800 -0.432 0.000 2.653 6 G HA2 0.190 4.150 3.960 -0.000 0.000 0.265 6 G HA3 0.190 4.150 3.960 -0.000 0.000 0.265 6 G C -1.288 173.349 174.900 -0.439 0.000 1.237 6 G CA -0.096 44.772 45.100 -0.387 0.000 0.946 6 G HN 0.398 nan 8.290 nan 0.000 0.522 7 Y N -1.039 119.213 120.300 -0.079 0.000 2.350 7 Y HA 0.354 4.904 4.550 -0.000 0.000 0.338 7 Y C 0.771 176.681 175.900 0.015 0.000 0.961 7 Y CA -0.608 57.488 58.100 -0.007 0.000 1.100 7 Y CB 2.348 40.840 38.460 0.053 0.000 1.179 7 Y HN 0.225 nan 8.280 nan 0.000 0.454 8 V N 2.143 122.181 119.914 0.207 0.000 3.235 8 V HA -0.111 4.009 4.120 -0.000 0.000 0.259 8 V C 1.313 177.582 176.094 0.292 0.000 1.133 8 V CA 2.060 64.470 62.300 0.184 0.000 1.128 8 V CB -0.115 31.797 31.823 0.149 0.000 0.757 8 V HN 1.019 nan 8.190 nan 0.000 0.469 9 T N 0.407 115.119 114.554 0.263 0.000 2.896 9 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 9 T C 1.308 176.114 174.700 0.176 0.000 1.050 9 T CA 1.063 63.279 62.100 0.193 0.000 1.140 9 T CB -0.234 68.712 68.868 0.129 0.000 0.877 9 T HN 0.685 nan 8.240 nan 0.000 0.457 10 K N 2.044 122.561 120.400 0.195 0.000 3.277 10 K HA 0.602 4.922 4.320 -0.000 0.000 0.280 10 K C 1.326 178.161 176.600 0.391 0.000 1.182 10 K CA -0.176 56.242 56.287 0.218 0.000 1.219 10 K CB -0.048 32.551 32.500 0.164 0.000 1.373 10 K HN 0.179 nan 8.250 nan 0.000 0.392 11 A N 2.087 125.114 122.820 0.345 0.000 1.822 11 A HA -0.254 4.066 4.320 -0.000 0.000 0.214 11 A C 2.014 179.882 177.584 0.474 0.000 1.245 11 A CA 1.419 53.723 52.037 0.444 0.000 0.608 11 A CB -0.711 18.523 19.000 0.390 0.000 0.896 11 A HN 0.747 nan 8.150 nan 0.000 0.457 12 Q N 1.119 121.099 119.800 0.300 0.000 2.269 12 Q HA -0.381 3.959 4.340 -0.000 0.000 0.221 12 Q C 1.731 177.800 176.000 0.116 0.000 1.064 12 Q CA 3.584 59.502 55.803 0.192 0.000 0.971 12 Q CB -2.156 26.651 28.738 0.116 0.000 1.087 12 Q HN 0.836 nan 8.270 nan 0.000 0.444 13 S N -0.268 115.454 115.700 0.036 0.000 2.442 13 S HA 0.030 4.500 4.470 -0.000 0.000 0.236 13 S C 0.752 175.168 174.600 -0.308 0.000 1.007 13 S CA 0.443 58.535 58.200 -0.181 0.000 0.965 13 S CB -0.463 62.521 63.200 -0.361 0.000 0.773 13 S HN 0.316 nan 8.310 nan 0.000 0.504 14 F N 1.733 121.561 119.950 -0.203 0.000 2.378 14 F HA 0.617 5.144 4.527 -0.000 0.000 0.319 14 F C 0.810 176.400 175.800 -0.351 0.000 1.155 14 F CA -1.116 56.587 58.000 -0.495 0.000 1.157 14 F CB 0.573 39.095 39.000 -0.797 0.000 1.252 14 F HN -0.045 nan 8.300 nan 0.000 0.550 15 R N 1.163 121.677 120.500 0.024 0.000 2.439 15 R HA 0.584 4.924 4.340 -0.000 0.000 0.310 15 R C -1.981 174.204 176.300 -0.192 0.000 0.955 15 R CA -0.255 55.823 56.100 -0.036 0.000 0.853 15 R CB 0.538 30.833 30.300 -0.008 0.000 1.171 15 R HN 0.468 nan 8.270 nan 0.000 0.449 16 F N 1.869 121.911 119.950 0.153 0.000 2.631 16 F HA 0.839 5.366 4.527 -0.000 0.000 0.328 16 F C -0.116 175.615 175.800 -0.114 0.000 1.067 16 F CA -0.920 57.083 58.000 0.004 0.000 0.969 16 F CB 2.425 41.207 39.000 -0.363 0.000 1.332 16 F HN 0.581 nan 8.300 nan 0.000 0.490 17 A N 1.445 124.224 122.820 -0.068 0.000 2.455 17 A HA 0.832 5.152 4.320 -0.000 0.000 0.300 17 A C -1.659 175.810 177.584 -0.192 0.000 1.040 17 A CA -0.486 51.329 52.037 -0.371 0.000 0.697 17 A CB 1.007 19.345 19.000 -1.103 0.000 1.265 17 A HN 0.531 nan 8.150 nan 0.000 0.407 18 I N 1.334 121.803 120.570 -0.168 0.000 2.493 18 I HA 0.558 4.728 4.170 -0.000 0.000 0.298 18 I C -0.432 175.558 176.117 -0.211 0.000 0.998 18 I CA -0.543 60.677 61.300 -0.134 0.000 1.137 18 I CB 2.106 40.044 38.000 -0.104 0.000 1.310 18 I HN 0.331 nan 8.210 nan 0.000 0.445 19 V N 6.128 125.922 119.914 -0.200 0.000 2.483 19 V HA 0.677 4.797 4.120 -0.000 0.000 0.297 19 V C -0.449 175.511 176.094 -0.224 0.000 1.027 19 V CA -0.823 61.356 62.300 -0.201 0.000 0.855 19 V CB 1.630 33.373 31.823 -0.134 0.000 0.995 19 V HN 0.519 nan 8.190 nan 0.000 0.424 20 V N 1.533 121.260 119.914 -0.312 0.000 2.735 20 V HA 1.019 5.139 4.120 -0.000 0.000 0.310 20 V C 0.184 176.251 176.094 -0.046 0.000 1.061 20 V CA -0.891 61.241 62.300 -0.281 0.000 0.913 20 V CB 1.710 33.194 31.823 -0.565 0.000 1.005 20 V HN 1.082 nan 8.190 nan 0.000 0.428 21 A N 3.345 126.208 122.820 0.072 0.000 2.331 21 A HA 0.612 4.932 4.320 -0.000 0.000 0.283 21 A C 1.023 178.832 177.584 0.376 0.000 1.142 21 A CA -0.449 51.718 52.037 0.217 0.000 0.812 21 A CB 0.730 19.824 19.000 0.156 0.000 1.074 21 A HN 1.037 nan 8.150 nan 0.000 0.497 22 R N 1.648 122.400 120.500 0.419 0.000 2.148 22 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 22 R C -0.022 176.425 176.300 0.244 0.000 1.088 22 R CA 0.288 56.587 56.100 0.331 0.000 0.985 22 R CB -0.151 30.220 30.300 0.119 0.000 0.880 22 R HN 0.673 nan 8.270 nan 0.000 0.451 23 F N 2.757 122.781 119.950 0.124 0.000 2.629 23 F HA -0.087 4.440 4.527 -0.000 0.000 0.377 23 F C 0.514 176.377 175.800 0.105 0.000 1.101 23 F CA 0.812 58.868 58.000 0.093 0.000 1.301 23 F CB 0.305 39.356 39.000 0.084 0.000 1.062 23 F HN 0.257 nan 8.300 nan 0.000 0.583 24 N N 2.785 121.562 118.700 0.129 0.000 2.747 24 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 24 N C 1.436 177.071 175.510 0.207 0.000 1.107 24 N CA 1.204 54.383 53.050 0.214 0.000 0.707 24 N CB -1.220 37.482 38.487 0.358 0.000 1.054 24 N HN 0.912 nan 8.380 nan 0.000 0.555 25 E N -0.320 119.973 120.200 0.154 0.000 2.136 25 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 25 E C 1.619 178.312 176.600 0.156 0.000 1.019 25 E CA 1.608 58.105 56.400 0.160 0.000 0.819 25 E CB -0.235 29.509 29.700 0.073 0.000 0.739 25 E HN 0.496 nan 8.360 nan 0.000 0.458 26 F N 0.183 120.157 119.950 0.039 0.000 2.184 26 F HA -0.277 4.250 4.527 -0.000 0.000 0.301 26 F C 1.811 177.639 175.800 0.047 0.000 1.076 26 F CA 1.685 59.705 58.000 0.033 0.000 1.295 26 F CB 0.044 39.053 39.000 0.016 0.000 1.026 26 F HN -0.043 nan 8.300 nan 0.000 0.494 27 V N -1.021 119.029 119.914 0.227 0.000 2.521 27 V HA -0.157 3.963 4.120 -0.000 0.000 0.239 27 V C 2.367 178.506 176.094 0.074 0.000 1.053 27 V CA 1.495 63.882 62.300 0.146 0.000 1.073 27 V CB -0.884 31.053 31.823 0.192 0.000 0.746 27 V HN 0.432 nan 8.190 nan 0.000 0.476 28 T N -0.175 114.447 114.554 0.113 0.000 2.653 28 T HA -0.359 3.991 4.350 -0.000 0.000 0.268 28 T C 1.920 176.666 174.700 0.076 0.000 1.035 28 T CA 2.052 64.207 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 0.251 nan 8.240 nan 0.000 0.441 29 R N 1.088 121.667 120.500 0.133 0.000 2.115 29 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 29 R C 2.887 179.203 176.300 0.026 0.000 1.133 29 R CA 1.610 57.794 56.100 0.141 0.000 0.935 29 R CB -0.227 30.127 30.300 0.090 0.000 0.853 29 R HN 0.264 nan 8.270 nan 0.000 0.433 30 R N 0.096 120.576 120.500 -0.034 0.000 2.094 30 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 30 R C 2.218 178.491 176.300 -0.045 0.000 1.137 30 R CA 1.343 57.409 56.100 -0.057 0.000 0.943 30 R CB -1.290 28.961 30.300 -0.081 0.000 0.850 30 R HN 0.227 nan 8.270 nan 0.000 0.433 31 L N 1.263 122.463 121.223 -0.038 0.000 1.997 31 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 31 L C 2.542 179.362 176.870 -0.084 0.000 1.074 31 L CA 1.882 56.687 54.840 -0.058 0.000 0.763 31 L CB -0.726 41.303 42.059 -0.051 0.000 0.890 31 L HN 0.248 nan 8.230 nan 0.000 0.434 32 M N -0.797 118.752 119.600 -0.085 0.000 2.059 32 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 32 M C 2.107 178.365 176.300 -0.070 0.000 1.072 32 M CA 1.997 57.230 55.300 -0.111 0.000 1.117 32 M CB -0.570 31.926 32.600 -0.173 0.000 1.320 32 M HN 0.359 nan 8.290 nan 0.000 0.408 33 E N -0.136 120.041 120.200 -0.038 0.000 2.147 33 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 33 E C 1.903 178.481 176.600 -0.037 0.000 1.005 33 E CA 1.382 57.770 56.400 -0.018 0.000 0.810 33 E CB -0.552 29.141 29.700 -0.013 0.000 0.736 33 E HN 0.778 nan 8.360 nan 0.000 0.460 34 G N 1.129 109.891 108.800 -0.062 0.000 2.433 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 34 G C 1.710 176.526 174.900 -0.139 0.000 1.186 34 G CA 1.013 46.062 45.100 -0.086 0.000 0.779 34 G HN 0.376 nan 8.290 nan 0.000 0.543 35 A N 0.400 123.115 122.820 -0.176 0.000 1.873 35 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 35 A C 2.403 179.818 177.584 -0.283 0.000 1.193 35 A CA 1.796 53.643 52.037 -0.317 0.000 0.629 35 A CB -0.646 18.208 19.000 -0.243 0.000 0.826 35 A HN 0.321 nan 8.150 nan 0.000 0.447 36 L N 0.552 121.768 121.223 -0.012 0.000 1.963 36 L HA -0.257 4.083 4.340 -0.000 0.000 0.220 36 L C 2.363 179.305 176.870 0.120 0.000 1.076 36 L CA 2.606 57.548 54.840 0.171 0.000 0.772 36 L CB -0.887 41.229 42.059 0.096 0.000 0.892 36 L HN 0.619 nan 8.230 nan 0.000 0.435 37 D N -1.458 118.961 120.400 0.032 0.000 2.127 37 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 37 D C 1.820 178.137 176.300 0.029 0.000 1.000 37 D CA 2.278 56.297 54.000 0.032 0.000 0.839 37 D CB 0.080 40.881 40.800 0.002 0.000 0.955 37 D HN 0.380 nan 8.370 nan 0.000 0.446 38 T N 0.170 114.677 114.554 -0.079 0.000 2.685 38 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 38 T C 1.767 176.457 174.700 -0.018 0.000 1.034 38 T CA 1.333 63.367 62.100 -0.110 0.000 1.149 38 T CB -0.523 68.132 68.868 -0.356 0.000 0.860 38 T HN 0.135 nan 8.240 nan 0.000 0.449 39 F N 1.796 121.735 119.950 -0.017 0.000 2.043 39 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 39 F C 2.393 178.257 175.800 0.106 0.000 1.121 39 F CA 1.136 59.138 58.000 0.003 0.000 1.199 39 F CB -0.587 38.398 39.000 -0.024 0.000 0.968 39 F HN -0.015 nan 8.300 nan 0.000 0.478 40 K N 0.527 121.107 120.400 0.301 0.000 2.032 40 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 40 K C 2.010 178.706 176.600 0.160 0.000 1.048 40 K CA 1.404 57.809 56.287 0.196 0.000 0.927 40 K CB -0.867 31.716 32.500 0.138 0.000 0.712 40 K HN 0.226 nan 8.250 nan 0.000 0.441 41 K N -0.085 120.408 120.400 0.156 0.000 2.113 41 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 41 K C 0.733 177.353 176.600 0.034 0.000 1.047 41 K CA 1.337 57.685 56.287 0.101 0.000 0.928 41 K CB -0.103 32.490 32.500 0.154 0.000 0.716 41 K HN 0.075 nan 8.250 nan 0.000 0.446 42 Y N 1.251 121.582 120.300 0.051 0.000 2.882 42 Y HA 0.071 4.621 4.550 -0.000 0.000 0.361 42 Y C 0.627 176.593 175.900 0.109 0.000 1.058 42 Y CA 0.160 58.300 58.100 0.067 0.000 1.575 42 Y CB -0.368 38.121 38.460 0.049 0.000 1.383 42 Y HN 0.222 nan 8.280 nan 0.000 0.515 43 S N -2.799 112.979 115.700 0.129 0.000 3.002 43 S HA -0.261 4.209 4.470 -0.000 0.000 0.289 43 S C 0.335 175.035 174.600 0.167 0.000 1.309 43 S CA 0.669 58.939 58.200 0.117 0.000 1.195 43 S CB -2.294 60.951 63.200 0.074 0.000 1.433 43 S HN 0.263 nan 8.310 nan 0.000 0.711 44 V N 2.175 122.236 119.914 0.246 0.000 2.655 44 V HA 0.519 4.639 4.120 -0.000 0.000 0.300 44 V C 0.222 176.426 176.094 0.184 0.000 1.044 44 V CA 0.289 62.747 62.300 0.264 0.000 1.095 44 V CB 1.293 33.355 31.823 0.397 0.000 0.952 44 V HN 0.622 nan 8.190 nan 0.000 0.485 45 N N 4.558 123.343 118.700 0.142 0.000 2.599 45 N HA 0.367 5.106 4.740 -0.000 0.000 0.283 45 N C -0.744 174.806 175.510 0.066 0.000 1.160 45 N CA -0.284 52.822 53.050 0.095 0.000 0.869 45 N CB 1.776 40.309 38.487 0.076 0.000 1.448 45 N HN 0.817 nan 8.380 nan 0.000 0.535 46 E N 1.402 121.637 120.200 0.058 0.000 3.042 46 E HA 0.069 4.419 4.350 -0.000 0.000 0.144 46 E C -1.259 175.366 176.600 0.042 0.000 0.893 46 E CA -0.152 56.272 56.400 0.039 0.000 1.422 46 E CB 0.087 29.806 29.700 0.031 0.000 0.997 46 E HN 0.517 nan 8.360 nan 0.000 0.420 47 D N 1.857 122.284 120.400 0.044 0.000 2.720 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.229 47 D C 0.282 176.604 176.300 0.036 0.000 1.198 47 D CA 0.889 54.914 54.000 0.042 0.000 0.639 47 D CB -0.748 40.077 40.800 0.042 0.000 1.003 47 D HN 0.493 nan 8.370 nan 0.000 0.411 48 I N -1.763 118.812 120.570 0.009 0.000 3.384 48 I HA -0.214 3.956 4.170 -0.000 0.000 0.361 48 I C -0.005 176.114 176.117 0.004 0.000 1.146 48 I CA 0.604 61.893 61.300 -0.020 0.000 1.572 48 I CB -0.239 37.646 38.000 -0.191 0.000 1.239 48 I HN 0.047 nan 8.210 nan 0.000 0.473 49 D N 6.190 126.605 120.400 0.024 0.000 2.308 49 D HA 0.490 5.130 4.640 -0.000 0.000 0.251 49 D C 0.215 176.458 176.300 -0.094 0.000 1.127 49 D CA -0.244 53.757 54.000 0.001 0.000 0.876 49 D CB 1.473 42.306 40.800 0.055 0.000 1.176 49 D HN 0.661 nan 8.370 nan 0.000 0.446 50 V N 0.068 119.931 119.914 -0.086 0.000 2.378 50 V HA 0.583 4.703 4.120 -0.000 0.000 0.288 50 V C -0.378 175.603 176.094 -0.190 0.000 1.016 50 V CA -0.905 61.284 62.300 -0.186 0.000 0.840 50 V CB 1.494 33.185 31.823 -0.220 0.000 0.994 50 V HN 0.240 nan 8.190 nan 0.000 0.431 51 V N 5.025 124.806 119.914 -0.222 0.000 2.370 51 V HA 0.420 4.540 4.120 -0.000 0.000 0.283 51 V C -0.553 175.455 176.094 -0.142 0.000 1.023 51 V CA -0.424 61.808 62.300 -0.114 0.000 0.857 51 V CB 1.208 32.986 31.823 -0.076 0.000 0.985 51 V HN 0.970 nan 8.190 nan 0.000 0.443 52 W N 4.565 125.869 121.300 0.005 0.000 2.338 52 W HA 0.623 5.283 4.660 -0.000 0.000 0.307 52 W C -0.026 176.506 176.519 0.021 0.000 1.167 52 W CA -0.558 56.795 57.345 0.013 0.000 1.208 52 W CB 1.718 31.187 29.460 0.016 0.000 1.228 52 W HN 0.548 nan 8.180 nan 0.000 0.499 53 V N 2.692 122.789 119.914 0.305 0.000 2.823 53 V HA 0.537 4.657 4.120 -0.000 0.000 0.312 53 V C -1.760 174.475 176.094 0.236 0.000 1.072 53 V CA -2.463 59.961 62.300 0.206 0.000 0.937 53 V CB 2.109 34.010 31.823 0.130 0.000 1.013 53 V HN 0.407 nan 8.190 nan 0.000 0.430 54 P HA 0.071 nan 4.420 nan 0.000 0.215 54 P C 0.677 178.118 177.300 0.235 0.000 1.157 54 P CA 1.831 65.042 63.100 0.186 0.000 0.863 54 P CB 0.266 32.047 31.700 0.136 0.000 0.787 55 G N -2.112 106.808 108.800 0.201 0.000 2.574 55 G HA2 0.476 4.436 3.960 -0.000 0.000 0.299 55 G HA3 0.476 4.436 3.960 -0.000 0.000 0.299 55 G C 0.863 175.842 174.900 0.132 0.000 1.298 55 G CA 0.056 45.268 45.100 0.186 0.000 0.952 55 G HN 0.103 nan 8.290 nan 0.000 0.477 56 A N 0.163 123.023 122.820 0.067 0.000 1.986 56 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 56 A C 1.896 179.511 177.584 0.052 0.000 1.171 56 A CA 2.056 54.105 52.037 0.021 0.000 0.640 56 A CB -0.803 18.171 19.000 -0.044 0.000 0.811 56 A HN 0.834 nan 8.150 nan 0.000 0.451 57 Y N 0.686 120.972 120.300 -0.023 0.000 2.114 57 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 57 Y C 2.320 178.224 175.900 0.007 0.000 1.165 57 Y CA 2.370 60.465 58.100 -0.008 0.000 1.148 57 Y CB -0.156 38.304 38.460 0.001 0.000 0.972 57 Y HN 0.382 nan 8.280 nan 0.000 0.504 58 E N 0.271 120.603 120.200 0.219 0.000 2.130 58 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 58 E C 2.241 178.873 176.600 0.052 0.000 0.998 58 E CA 1.363 57.849 56.400 0.143 0.000 0.806 58 E CB -0.650 29.130 29.700 0.134 0.000 0.738 58 E HN 0.519 nan 8.360 nan 0.000 0.459 59 L N 0.075 121.308 121.223 0.018 0.000 2.030 59 L HA -0.320 4.020 4.340 -0.000 0.000 0.222 59 L C 2.326 179.182 176.870 -0.024 0.000 1.082 59 L CA 1.701 56.529 54.840 -0.020 0.000 0.785 59 L CB -1.464 40.563 42.059 -0.053 0.000 0.895 59 L HN 0.325 nan 8.230 nan 0.000 0.439 60 G N 0.517 109.289 108.800 -0.046 0.000 2.777 60 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 60 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 60 G C 1.570 176.461 174.900 -0.015 0.000 1.295 60 G CA 2.380 47.452 45.100 -0.046 0.000 0.800 60 G HN 0.375 nan 8.290 nan 0.000 0.637 61 V N -1.236 118.678 119.914 0.000 0.000 2.332 61 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 61 V C 2.711 178.818 176.094 0.022 0.000 1.055 61 V CA 2.975 65.287 62.300 0.019 0.000 1.038 61 V CB -1.618 30.228 31.823 0.038 0.000 0.651 61 V HN 0.370 nan 8.190 nan 0.000 0.450 62 T N 1.173 115.741 114.554 0.022 0.000 2.665 62 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 62 T C 2.198 176.899 174.700 0.002 0.000 1.035 62 T CA 2.410 64.520 62.100 0.017 0.000 1.151 62 T CB -0.748 68.128 68.868 0.015 0.000 0.862 62 T HN 0.827 nan 8.240 nan 0.000 0.438 63 A N 1.384 124.199 122.820 -0.009 0.000 1.845 63 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 63 A C 2.276 179.867 177.584 0.012 0.000 1.195 63 A CA 2.310 54.339 52.037 -0.013 0.000 0.616 63 A CB -1.112 17.880 19.000 -0.014 0.000 0.832 63 A HN 0.528 nan 8.150 nan 0.000 0.443 64 Q N -0.029 119.781 119.800 0.016 0.000 2.084 64 Q HA -0.276 4.064 4.340 -0.000 0.000 0.215 64 Q C 1.962 177.985 176.000 0.038 0.000 1.020 64 Q CA 3.329 59.148 55.803 0.026 0.000 0.887 64 Q CB -0.710 28.041 28.738 0.021 0.000 0.975 64 Q HN 0.618 nan 8.270 nan 0.000 0.413 65 A N 0.328 123.171 122.820 0.038 0.000 1.829 65 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 65 A C 2.192 179.820 177.584 0.074 0.000 1.207 65 A CA 1.826 53.893 52.037 0.050 0.000 0.622 65 A CB -1.216 17.812 19.000 0.048 0.000 0.846 65 A HN 0.518 nan 8.150 nan 0.000 0.447 66 L N -0.599 120.670 121.223 0.078 0.000 2.064 66 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 66 L C 2.756 179.746 176.870 0.201 0.000 1.077 66 L CA 1.483 56.410 54.840 0.145 0.000 0.766 66 L CB -1.200 40.847 42.059 -0.020 0.000 0.890 66 L HN 0.589 nan 8.230 nan 0.000 0.435 67 G N -0.143 108.725 108.800 0.114 0.000 2.414 67 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 67 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 67 G C 1.659 176.616 174.900 0.094 0.000 1.188 67 G CA 0.472 45.639 45.100 0.112 0.000 0.783 67 G HN 0.302 nan 8.290 nan 0.000 0.537 68 K N 0.961 121.403 120.400 0.071 0.000 2.283 68 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 68 K C 2.752 179.375 176.600 0.039 0.000 1.048 68 K CA 1.096 57.413 56.287 0.050 0.000 0.948 68 K CB -0.051 32.473 32.500 0.040 0.000 0.742 68 K HN 0.457 nan 8.250 nan 0.000 0.458 69 S N -0.057 115.676 115.700 0.056 0.000 2.547 69 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 69 S C 1.609 176.185 174.600 -0.040 0.000 0.980 69 S CA 0.809 59.021 58.200 0.020 0.000 0.941 69 S CB -0.460 62.773 63.200 0.054 0.000 0.763 69 S HN 0.445 nan 8.310 nan 0.000 0.532 70 G N 1.681 110.467 108.800 -0.023 0.000 2.200 70 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G C 0.856 175.639 174.900 -0.195 0.000 0.986 70 G CA 1.050 46.106 45.100 -0.073 0.000 0.677 70 G HN 0.638 nan 8.290 nan 0.000 0.532 71 K N -1.315 118.902 120.400 -0.304 0.000 2.167 71 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 71 K C 0.623 176.753 176.600 -0.784 0.000 1.052 71 K CA 0.887 56.814 56.287 -0.600 0.000 0.956 71 K CB 0.121 32.120 32.500 -0.837 0.000 0.735 71 K HN 0.553 nan 8.250 nan 0.000 0.451 72 Y N -0.823 119.366 120.300 -0.185 0.000 2.496 72 Y HA 0.208 4.758 4.550 -0.000 0.000 0.331 72 Y C 1.102 176.838 175.900 -0.273 0.000 1.140 72 Y CA -0.872 57.099 58.100 -0.215 0.000 1.166 72 Y CB 0.907 39.328 38.460 -0.066 0.000 1.249 72 Y HN -0.067 nan 8.280 nan 0.000 0.479 73 H N 0.196 119.303 119.070 0.063 0.000 2.582 73 H HA 0.599 5.155 4.556 -0.000 0.000 0.269 73 H C -0.175 175.213 175.328 0.101 0.000 0.962 73 H CA 0.600 56.691 56.048 0.071 0.000 1.230 73 H CB 0.618 30.414 29.762 0.056 0.000 1.445 73 H HN 0.604 nan 8.280 nan 0.000 0.528 74 A N 1.323 124.319 122.820 0.294 0.000 2.555 74 A HA 0.508 4.828 4.320 -0.000 0.000 0.297 74 A C -1.457 176.309 177.584 0.303 0.000 1.060 74 A CA -0.836 51.377 52.037 0.293 0.000 0.710 74 A CB 1.237 20.462 19.000 0.377 0.000 1.282 74 A HN 0.191 nan 8.150 nan 0.000 0.399 75 I N 0.291 120.942 120.570 0.134 0.000 2.465 75 I HA 0.799 4.969 4.170 -0.000 0.000 0.291 75 I C -0.744 175.384 176.117 0.018 0.000 1.014 75 I CA -1.145 60.175 61.300 0.033 0.000 1.093 75 I CB 0.870 38.837 38.000 -0.054 0.000 1.267 75 I HN 0.489 nan 8.210 nan 0.000 0.431 76 V N 6.131 126.045 119.914 -0.001 0.000 2.417 76 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 76 V C -0.290 175.751 176.094 -0.087 0.000 1.024 76 V CA -0.151 62.127 62.300 -0.037 0.000 0.861 76 V CB 1.291 33.100 31.823 -0.024 0.000 0.985 76 V HN 0.996 nan 8.190 nan 0.000 0.436 77 C N 7.598 126.832 119.300 -0.111 0.000 2.303 77 C HA 0.761 5.221 4.460 -0.000 0.000 0.326 77 C C -0.372 174.494 174.990 -0.207 0.000 1.285 77 C CA -1.071 57.857 59.018 -0.150 0.000 1.675 77 C CB 0.138 27.797 27.740 -0.135 0.000 2.289 77 C HN 0.692 nan 8.230 nan 0.000 0.512 78 L N 2.948 124.053 121.223 -0.196 0.000 2.342 78 L HA 0.983 5.323 4.340 -0.000 0.000 0.271 78 L C 0.550 177.322 176.870 -0.163 0.000 1.008 78 L CA 0.502 55.224 54.840 -0.196 0.000 0.818 78 L CB 1.636 43.593 42.059 -0.171 0.000 1.296 78 L HN 1.071 nan 8.230 nan 0.000 0.427 79 G N 0.929 109.636 108.800 -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 -2.284 172.577 174.900 -0.065 0.000 1.427 79 G CA 0.005 45.057 45.100 -0.080 0.000 0.792 79 G HN 0.767 nan 8.290 nan 0.000 0.498 80 A N -0.769 122.060 122.820 0.014 0.000 2.456 80 A HA 0.757 5.077 4.320 -0.000 0.000 0.288 80 A C -1.247 176.380 177.584 0.072 0.000 1.042 80 A CA -0.245 51.820 52.037 0.046 0.000 0.738 80 A CB 1.815 20.873 19.000 0.096 0.000 1.266 80 A HN 2.143 nan 8.150 nan 0.000 0.407 81 V N 5.106 125.052 119.914 0.053 0.000 2.325 81 V HA 0.613 4.733 4.120 -0.000 0.000 0.280 81 V C -0.295 175.941 176.094 0.238 0.000 1.016 81 V CA -0.391 61.943 62.300 0.057 0.000 0.818 81 V CB 1.156 32.938 31.823 -0.069 0.000 1.019 81 V HN 1.419 nan 8.190 nan 0.000 0.434 82 V N 3.815 123.875 119.914 0.243 0.000 2.583 82 V HA 0.496 4.616 4.120 -0.000 0.000 0.287 82 V C 0.549 176.771 176.094 0.212 0.000 1.051 82 V CA -0.705 61.733 62.300 0.230 0.000 1.010 82 V CB 1.064 32.975 31.823 0.146 0.000 0.988 82 V HN 0.970 nan 8.190 nan 0.000 0.478 83 K N 3.899 124.257 120.400 -0.070 0.000 2.021 83 K HA 0.231 4.551 4.320 -0.000 0.000 0.238 83 K C 1.307 177.794 176.600 -0.188 0.000 1.149 83 K CA 0.638 56.581 56.287 -0.573 0.000 1.105 83 K CB -0.270 31.592 32.500 -1.063 0.000 1.246 83 K HN 1.023 nan 8.250 nan 0.000 0.307 84 G N 3.241 112.028 108.800 -0.022 0.000 2.454 84 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.214 84 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.214 84 G C 0.518 175.408 174.900 -0.016 0.000 1.217 84 G CA 0.949 46.055 45.100 0.010 0.000 0.799 84 G HN 0.636 nan 8.290 nan 0.000 0.538 85 D N -1.370 119.033 120.400 0.005 0.000 2.874 85 D HA 0.077 4.717 4.640 -0.000 0.000 0.165 85 D C 1.192 177.506 176.300 0.023 0.000 1.410 85 D CA 0.698 54.701 54.000 0.006 0.000 1.561 85 D CB -0.472 40.340 40.800 0.020 0.000 1.417 85 D HN 0.352 nan 8.370 nan 0.000 0.196 86 T N -0.055 114.541 114.554 0.070 0.000 2.667 86 T HA 0.076 4.426 4.350 -0.000 0.000 0.305 86 T C 1.475 176.264 174.700 0.148 0.000 1.022 86 T CA 0.359 62.519 62.100 0.100 0.000 0.995 86 T CB 0.934 69.876 68.868 0.123 0.000 1.026 86 T HN 0.144 nan 8.240 nan 0.000 0.527 87 S N -0.833 114.945 115.700 0.131 0.000 2.500 87 S HA -0.218 4.252 4.470 -0.000 0.000 0.239 87 S C 1.817 176.514 174.600 0.161 0.000 0.989 87 S CA 0.918 59.202 58.200 0.140 0.000 0.951 87 S CB -1.106 62.142 63.200 0.079 0.000 0.759 87 S HN 0.806 nan 8.310 nan 0.000 0.523 88 H N 0.556 119.685 119.070 0.098 0.000 2.362 88 H HA -0.222 4.334 4.556 -0.000 0.000 0.294 88 H C 1.730 177.116 175.328 0.098 0.000 1.113 88 H CA 2.228 58.322 56.048 0.077 0.000 1.253 88 H CB -0.757 29.042 29.762 0.062 0.000 1.363 88 H HN 0.709 nan 8.280 nan 0.000 0.494 89 Y N 2.120 122.509 120.300 0.148 0.000 2.014 89 Y HA -0.317 4.233 4.550 -0.000 0.000 0.272 89 Y C 2.366 178.297 175.900 0.051 0.000 1.164 89 Y CA 2.354 60.503 58.100 0.082 0.000 1.114 89 Y CB -0.659 37.836 38.460 0.059 0.000 0.961 89 Y HN 0.215 nan 8.280 nan 0.000 0.489 90 D N 0.535 120.991 120.400 0.093 0.000 2.127 90 D HA -0.331 4.309 4.640 -0.000 0.000 0.190 90 D C 2.333 178.581 176.300 -0.088 0.000 1.000 90 D CA 1.862 55.833 54.000 -0.047 0.000 0.839 90 D CB -0.975 39.865 40.800 0.065 0.000 0.955 90 D HN 0.535 nan 8.370 nan 0.000 0.446 91 A N 1.223 124.012 122.820 -0.052 0.000 1.882 91 A HA -0.270 4.050 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 2.838 54.836 52.037 -0.066 0.000 0.664 91 A CB -1.186 17.704 19.000 -0.184 0.000 0.838 91 A HN 0.173 nan 8.150 nan 0.000 0.460 92 V N -0.507 119.401 119.914 -0.011 0.000 2.219 92 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 92 V C 2.557 178.618 176.094 -0.056 0.000 1.053 92 V CA 2.182 64.512 62.300 0.050 0.000 1.009 92 V CB -1.204 30.638 31.823 0.031 0.000 0.636 92 V HN 0.407 nan 8.190 nan 0.000 0.445 93 V N 0.942 120.751 119.914 -0.175 0.000 2.277 93 V HA -0.360 3.760 4.120 -0.000 0.000 0.253 93 V C 2.340 178.372 176.094 -0.103 0.000 1.067 93 V CA 2.528 64.709 62.300 -0.199 0.000 1.047 93 V CB -1.005 30.556 31.823 -0.436 0.000 0.649 93 V HN 0.608 nan 8.190 nan 0.000 0.447 94 N N 0.153 118.787 118.700 -0.110 0.000 2.039 94 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 94 N C 2.099 177.551 175.510 -0.098 0.000 1.044 94 N CA 1.863 54.858 53.050 -0.091 0.000 0.847 94 N CB -0.679 37.763 38.487 -0.074 0.000 1.030 94 N HN 0.444 nan 8.380 nan 0.000 0.422 95 S N 1.420 117.045 115.700 -0.124 0.000 2.372 95 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 95 S C 2.145 176.597 174.600 -0.247 0.000 1.044 95 S CA 1.446 59.487 58.200 -0.264 0.000 1.050 95 S CB -0.541 62.358 63.200 -0.502 0.000 0.901 95 S HN 0.540 nan 8.310 nan 0.000 0.447 96 A N 1.301 124.032 122.820 -0.149 0.000 1.849 96 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 96 A C 2.330 179.978 177.584 0.106 0.000 1.202 96 A CA 2.351 54.361 52.037 -0.044 0.000 0.629 96 A CB -1.548 17.454 19.000 0.003 0.000 0.834 96 A HN 0.491 nan 8.150 nan 0.000 0.447 97 S N -0.740 115.085 115.700 0.208 0.000 2.369 97 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 97 S C 2.375 176.965 174.600 -0.017 0.000 1.043 97 S CA 2.498 60.774 58.200 0.127 0.000 1.074 97 S CB -0.751 62.328 63.200 -0.202 0.000 0.962 97 S HN 0.760 nan 8.310 nan 0.000 0.433 98 S N 0.321 115.979 115.700 -0.070 0.000 2.365 98 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 98 S C 2.016 176.581 174.600 -0.058 0.000 1.039 98 S CA 2.067 60.220 58.200 -0.078 0.000 1.033 98 S CB -1.443 61.703 63.200 -0.090 0.000 0.887 98 S HN 0.759 nan 8.310 nan 0.000 0.447 99 G N 0.953 109.707 108.800 -0.076 0.000 2.514 99 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 99 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 99 G C 1.534 176.425 174.900 -0.016 0.000 1.198 99 G CA 1.306 46.364 45.100 -0.071 0.000 0.780 99 G HN 0.496 nan 8.290 nan 0.000 0.565 100 V N 0.667 120.601 119.914 0.033 0.000 2.380 100 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 100 V C 2.714 178.837 176.094 0.049 0.000 1.063 100 V CA 1.769 64.112 62.300 0.071 0.000 1.055 100 V CB -0.567 31.379 31.823 0.205 0.000 0.657 100 V HN 0.333 nan 8.190 nan 0.000 0.455 101 L N 0.200 121.436 121.223 0.022 0.000 1.948 101 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 101 L C 2.641 179.512 176.870 0.002 0.000 1.074 101 L CA 2.421 57.257 54.840 -0.006 0.000 0.753 101 L CB -1.006 41.026 42.059 -0.046 0.000 0.888 101 L HN 0.301 nan 8.230 nan 0.000 0.432 102 S N -0.020 115.675 115.700 -0.009 0.000 2.381 102 S HA -0.343 4.127 4.470 -0.000 0.000 0.230 102 S C 2.047 176.653 174.600 0.011 0.000 1.052 102 S CA 1.598 59.796 58.200 -0.003 0.000 1.068 102 S CB -0.997 62.194 63.200 -0.014 0.000 0.918 102 S HN 0.703 nan 8.310 nan 0.000 0.448 103 A N 1.639 124.467 122.820 0.012 0.000 1.849 103 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 103 A C 2.435 180.041 177.584 0.037 0.000 1.202 103 A CA 2.137 54.188 52.037 0.022 0.000 0.629 103 A CB -1.745 17.266 19.000 0.018 0.000 0.834 103 A HN 0.556 nan 8.150 nan 0.000 0.447 104 G N -0.293 108.530 108.800 0.039 0.000 2.529 104 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 104 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 104 G C 1.434 176.376 174.900 0.070 0.000 1.177 104 G CA 1.299 46.431 45.100 0.053 0.000 0.773 104 G HN 0.339 nan 8.290 nan 0.000 0.573 105 L N 1.029 122.284 121.223 0.053 0.000 1.976 105 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 105 L C 2.698 179.602 176.870 0.056 0.000 1.071 105 L CA 1.750 56.624 54.840 0.056 0.000 0.746 105 L CB -1.524 40.556 42.059 0.034 0.000 0.890 105 L HN 0.218 nan 8.230 nan 0.000 0.432 106 N N 0.167 118.893 118.700 0.043 0.000 2.120 106 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 106 N C 1.984 177.524 175.510 0.050 0.000 1.024 106 N CA 1.665 54.739 53.050 0.039 0.000 0.852 106 N CB -0.388 38.116 38.487 0.029 0.000 1.003 106 N HN 0.437 nan 8.380 nan 0.000 0.424 107 S N -1.014 114.721 115.700 0.059 0.000 2.461 107 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 107 S C 1.601 176.258 174.600 0.095 0.000 1.005 107 S CA 0.722 58.964 58.200 0.070 0.000 0.942 107 S CB -0.241 63.002 63.200 0.072 0.000 0.776 107 S HN 0.455 nan 8.310 nan 0.000 0.514 108 G N 0.413 109.282 108.800 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 -0.001 175.053 174.900 0.257 0.000 0.983 108 G CA 0.305 45.508 45.100 0.172 0.000 0.676 108 G HN 0.839 nan 8.290 nan 0.000 0.528 109 V N 0.440 120.462 119.914 0.181 0.000 2.495 109 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 109 V C -1.993 174.146 176.094 0.076 0.000 1.031 109 V CA -2.094 60.301 62.300 0.159 0.000 0.871 109 V CB 2.116 34.015 31.823 0.127 0.000 0.988 109 V HN 0.030 nan 8.190 nan 0.000 0.432 110 P HA 0.129 nan 4.420 nan 0.000 0.262 110 P C -0.796 176.495 177.300 -0.016 0.000 1.199 110 P CA 0.084 63.124 63.100 -0.101 0.000 0.763 110 P CB 0.073 31.605 31.700 -0.279 0.000 0.790 111 C N 4.781 124.081 119.300 0.000 0.000 2.293 111 C HA 0.306 4.766 4.460 -0.000 0.000 0.323 111 C C 0.299 175.299 174.990 0.017 0.000 1.240 111 C CA -0.719 58.308 59.018 0.014 0.000 1.497 111 C CB 0.505 28.260 27.740 0.025 0.000 2.171 111 C HN 0.320 nan 8.230 nan 0.000 0.465 112 V N 3.639 123.553 119.914 0.000 0.000 2.488 112 V HA 0.099 4.219 4.120 -0.000 0.000 0.277 112 V C 0.084 176.191 176.094 0.023 0.000 1.046 112 V CA -0.051 62.250 62.300 0.001 0.000 0.986 112 V CB 0.485 32.279 31.823 -0.049 0.000 0.989 112 V HN 0.773 nan 8.190 nan 0.000 0.475 113 F N 4.810 124.718 119.950 -0.069 0.000 2.619 113 F HA 0.525 5.052 4.527 -0.000 0.000 0.350 113 F C 1.104 176.864 175.800 -0.068 0.000 1.259 113 F CA -0.541 57.420 58.000 -0.065 0.000 1.204 113 F CB 0.085 39.048 39.000 -0.061 0.000 1.556 113 F HN 0.521 nan 8.300 nan 0.000 0.650 114 G N 5.166 113.780 108.800 -0.310 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 -1.163 173.515 174.900 -0.371 0.000 1.262 114 G CA -0.188 44.760 45.100 -0.253 0.000 1.473 114 G HN 0.492 nan 8.290 nan 0.000 0.624 115 V N 1.332 120.860 119.914 -0.644 0.000 2.540 115 V HA 0.626 4.745 4.120 -0.000 0.000 0.302 115 V C -0.350 175.600 176.094 -0.239 0.000 1.035 115 V CA -1.112 60.879 62.300 -0.516 0.000 0.873 115 V CB 1.532 32.922 31.823 -0.722 0.000 0.992 115 V HN 0.227 nan 8.190 nan 0.000 0.428 116 L N 5.873 127.041 121.223 -0.091 0.000 2.380 116 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 116 L C 0.747 177.655 176.870 0.064 0.000 1.138 116 L CA 0.214 55.065 54.840 0.017 0.000 0.832 116 L CB 1.546 43.626 42.059 0.035 0.000 1.124 116 L HN 0.926 nan 8.230 nan 0.000 0.454 117 T N -1.868 112.759 114.554 0.122 0.000 3.697 117 T HA 0.285 4.635 4.350 -0.000 0.000 0.260 117 T C -0.031 174.819 174.700 0.250 0.000 0.998 117 T CA -0.612 61.593 62.100 0.175 0.000 1.128 117 T CB -0.320 68.626 68.868 0.131 0.000 1.082 117 T HN 0.429 nan 8.240 nan 0.000 0.541 118 C N 1.312 120.726 119.300 0.190 0.000 2.470 118 C HA 0.414 4.874 4.460 -0.000 0.000 0.350 118 C C 1.729 176.793 174.990 0.124 0.000 1.341 118 C CA -0.414 58.687 59.018 0.139 0.000 2.440 118 C CB 0.928 28.721 27.740 0.089 0.000 2.295 118 C HN 0.643 nan 8.230 nan 0.000 0.645 119 D N 0.815 121.232 120.400 0.028 0.000 2.121 119 D HA -0.015 4.625 4.640 -0.000 0.000 0.209 119 D C 0.301 176.578 176.300 -0.038 0.000 0.981 119 D CA 1.222 55.177 54.000 -0.075 0.000 0.875 119 D CB -0.447 40.300 40.800 -0.088 0.000 1.016 119 D HN 0.768 nan 8.370 nan 0.000 0.452 120 N N -0.059 118.633 118.700 -0.014 0.000 2.515 120 N HA 0.086 4.826 4.740 -0.000 0.000 0.279 120 N C 0.718 176.241 175.510 0.021 0.000 1.164 120 N CA -0.419 52.629 53.050 -0.003 0.000 0.982 120 N CB 1.227 39.707 38.487 -0.011 0.000 1.170 120 N HN -0.180 nan 8.380 nan 0.000 0.474 121 M N 0.518 120.130 119.600 0.019 0.000 2.089 121 M HA -0.248 4.232 4.480 -0.000 0.000 0.257 121 M C 1.426 177.745 176.300 0.031 0.000 1.071 121 M CA 1.770 57.087 55.300 0.028 0.000 1.096 121 M CB -1.002 31.592 32.600 -0.009 0.000 1.330 121 M HN 0.852 nan 8.290 nan 0.000 0.403 122 D N -0.840 119.568 120.400 0.013 0.000 2.133 122 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 122 D C 1.772 178.092 176.300 0.033 0.000 1.001 122 D CA 2.060 56.071 54.000 0.019 0.000 0.844 122 D CB -0.149 40.656 40.800 0.007 0.000 0.944 122 D HN 0.658 nan 8.370 nan 0.000 0.447 123 Q N 0.334 120.152 119.800 0.030 0.000 2.112 123 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 123 Q C 2.372 178.400 176.000 0.046 0.000 0.987 123 Q CA 1.715 57.538 55.803 0.034 0.000 0.858 123 Q CB -0.227 28.531 28.738 0.033 0.000 0.905 123 Q HN 0.329 nan 8.270 nan 0.000 0.420 124 A N 1.426 124.281 122.820 0.059 0.000 1.851 124 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 124 A C 2.042 179.671 177.584 0.074 0.000 1.195 124 A CA 1.544 53.623 52.037 0.071 0.000 0.622 124 A CB -0.759 18.297 19.000 0.092 0.000 0.831 124 A HN 0.314 nan 8.150 nan 0.000 0.444 125 I N 1.007 121.631 120.570 0.090 0.000 2.229 125 I HA -0.310 3.860 4.170 -0.000 0.000 0.250 125 I C 1.927 178.086 176.117 0.069 0.000 1.096 125 I CA 1.641 63.005 61.300 0.107 0.000 1.358 125 I CB -1.791 36.276 38.000 0.112 0.000 1.047 125 I HN 0.405 nan 8.210 nan 0.000 0.422 126 N N 0.633 119.363 118.700 0.050 0.000 2.270 126 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 126 N C 1.795 177.319 175.510 0.024 0.000 1.016 126 N CA 0.725 53.795 53.050 0.034 0.000 0.870 126 N CB -0.041 38.462 38.487 0.027 0.000 0.979 126 N HN 0.352 nan 8.380 nan 0.000 0.431 127 R N 0.913 121.430 120.500 0.027 0.000 2.236 127 R HA 0.121 4.461 4.340 -0.000 0.000 0.208 127 R C 0.661 176.964 176.300 0.005 0.000 1.036 127 R CA 0.035 56.144 56.100 0.014 0.000 1.001 127 R CB -0.324 29.988 30.300 0.020 0.000 0.896 127 R HN 0.050 nan 8.270 nan 0.000 0.464 128 A N 0.418 123.248 122.820 0.018 0.000 3.258 128 A HA 0.480 4.800 4.320 -0.000 0.000 0.275 128 A C 0.734 178.317 177.584 -0.000 0.000 1.452 128 A CA 0.257 52.297 52.037 0.006 0.000 1.120 128 A CB -0.530 18.486 19.000 0.026 0.000 1.107 128 A HN 0.339 nan 8.150 nan 0.000 0.651 129 G N -1.015 107.781 108.800 -0.007 0.000 2.130 129 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.216 129 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.216 129 G C 0.634 175.536 174.900 0.004 0.000 0.999 129 G CA 0.218 45.313 45.100 -0.008 0.000 0.686 129 G HN 1.383 nan 8.290 nan 0.000 0.515 130 G N -0.247 108.560 108.800 0.011 0.000 2.736 130 G HA2 0.616 4.576 3.960 -0.000 0.000 0.229 130 G HA3 0.616 4.576 3.960 -0.000 0.000 0.229 130 G C 1.004 175.910 174.900 0.009 0.000 1.380 130 G CA 0.149 45.259 45.100 0.016 0.000 1.040 130 G HN 0.787 nan 8.290 nan 0.000 0.568 131 K N -1.057 119.349 120.400 0.011 0.000 2.574 131 K HA 0.271 4.591 4.320 -0.000 0.000 0.193 131 K C 1.334 177.936 176.600 0.004 0.000 1.035 131 K CA 1.113 57.404 56.287 0.007 0.000 0.982 131 K CB 0.179 32.683 32.500 0.008 0.000 0.795 131 K HN 0.263 nan 8.250 nan 0.000 0.491 132 A N 1.140 123.963 122.820 0.006 0.000 2.387 132 A HA 0.472 4.792 4.320 -0.000 0.000 0.234 132 A C 0.910 178.492 177.584 -0.004 0.000 1.253 132 A CA 0.163 52.202 52.037 0.003 0.000 0.894 132 A CB -0.187 18.818 19.000 0.009 0.000 0.963 132 A HN 0.553 nan 8.150 nan 0.000 0.508 133 G N 0.060 108.856 108.800 -0.007 0.000 2.568 133 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.222 133 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.222 133 G C -0.523 174.364 174.900 -0.022 0.000 1.321 133 G CA -0.060 45.029 45.100 -0.017 0.000 0.893 133 G HN 0.936 nan 8.290 nan 0.000 0.569 134 N N 0.123 118.801 118.700 -0.038 0.000 2.549 134 N HA 0.274 5.014 4.740 -0.000 0.000 0.281 134 N C 0.852 176.321 175.510 -0.068 0.000 1.084 134 N CA -0.206 52.815 53.050 -0.048 0.000 0.862 134 N CB 1.611 40.064 38.487 -0.055 0.000 1.333 134 N HN 0.732 nan 8.380 nan 0.000 0.523 135 K N 2.149 122.514 120.400 -0.058 0.000 2.063 135 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 135 K C 1.646 178.179 176.600 -0.111 0.000 1.048 135 K CA 1.868 58.111 56.287 -0.073 0.000 0.928 135 K CB -0.238 32.230 32.500 -0.054 0.000 0.713 135 K HN 0.654 nan 8.250 nan 0.000 0.442 136 G N 0.670 109.402 108.800 -0.113 0.000 2.586 136 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 136 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 136 G C 1.547 176.324 174.900 -0.206 0.000 1.216 136 G CA 1.470 46.481 45.100 -0.148 0.000 0.786 136 G HN 0.471 nan 8.290 nan 0.000 0.583 137 A N 0.849 123.554 122.820 -0.192 0.000 1.873 137 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 137 A C 2.190 179.604 177.584 -0.283 0.000 1.193 137 A CA 2.263 54.152 52.037 -0.246 0.000 0.629 137 A CB -0.657 18.241 19.000 -0.171 0.000 0.826 137 A HN 0.519 nan 8.150 nan 0.000 0.447 138 E N -0.045 120.032 120.200 -0.205 0.000 2.070 138 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 138 E C 2.347 178.808 176.600 -0.233 0.000 1.004 138 E CA 1.592 57.874 56.400 -0.196 0.000 0.805 138 E CB -0.259 29.363 29.700 -0.130 0.000 0.744 138 E HN 0.611 nan 8.360 nan 0.000 0.451 139 S N 0.790 116.360 115.700 -0.217 0.000 2.359 139 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 139 S C 2.143 176.556 174.600 -0.313 0.000 1.035 139 S CA 1.085 59.157 58.200 -0.213 0.000 1.018 139 S CB -0.401 62.691 63.200 -0.181 0.000 0.876 139 S HN 0.437 nan 8.310 nan 0.000 0.448 140 A N 2.364 124.899 122.820 -0.473 0.000 1.851 140 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 140 A C 2.115 179.268 177.584 -0.718 0.000 1.195 140 A CA 1.473 52.998 52.037 -0.853 0.000 0.622 140 A CB -1.034 17.158 19.000 -1.346 0.000 0.831 140 A HN 0.411 nan 8.150 nan 0.000 0.444 141 L N 0.008 120.863 121.223 -0.614 0.000 2.021 141 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 141 L C 2.447 179.091 176.870 -0.378 0.000 1.074 141 L CA 2.942 57.454 54.840 -0.546 0.000 0.760 141 L CB -1.727 40.044 42.059 -0.480 0.000 0.889 141 L HN 0.456 nan 8.230 nan 0.000 0.433 142 T N 0.367 114.741 114.554 -0.299 0.000 2.708 142 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 142 T C 1.953 176.534 174.700 -0.199 0.000 1.037 142 T CA 1.484 63.456 62.100 -0.213 0.000 1.146 142 T CB -0.318 68.451 68.868 -0.165 0.000 0.865 142 T HN 0.570 nan 8.240 nan 0.000 0.435 143 A N 1.379 124.068 122.820 -0.219 0.000 1.884 143 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 143 A C 2.239 179.759 177.584 -0.106 0.000 1.197 143 A CA 1.681 53.632 52.037 -0.143 0.000 0.637 143 A CB -0.970 17.927 19.000 -0.171 0.000 0.827 143 A HN 0.536 nan 8.150 nan 0.000 0.450 144 I N -0.910 119.509 120.570 -0.251 0.000 2.052 144 I HA -0.344 3.826 4.170 -0.000 0.000 0.235 144 I C 2.641 178.679 176.117 -0.131 0.000 1.046 144 I CA 2.163 63.383 61.300 -0.132 0.000 1.308 144 I CB -0.618 37.276 38.000 -0.177 0.000 1.031 144 I HN 0.579 nan 8.210 nan 0.000 0.395 145 E N 0.530 120.639 120.200 -0.152 0.000 2.114 145 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 145 E C 2.332 178.852 176.600 -0.133 0.000 1.008 145 E CA 1.673 57.994 56.400 -0.132 0.000 0.810 145 E CB 0.056 29.672 29.700 -0.139 0.000 0.739 145 E HN 0.280 nan 8.360 nan 0.000 0.456 146 M N 0.320 119.825 119.600 -0.158 0.000 2.086 146 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 146 M C 2.432 178.578 176.300 -0.256 0.000 1.067 146 M CA 1.607 56.767 55.300 -0.234 0.000 1.116 146 M CB -1.401 31.026 32.600 -0.289 0.000 1.348 146 M HN 0.260 nan 8.290 nan 0.000 0.407 147 A N -0.120 122.595 122.820 -0.175 0.000 1.849 147 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 147 A C 2.479 180.002 177.584 -0.101 0.000 1.202 147 A CA 2.949 54.902 52.037 -0.141 0.000 0.629 147 A CB -1.420 17.431 19.000 -0.249 0.000 0.834 147 A HN 0.515 nan 8.150 nan 0.000 0.447 148 S N -0.702 114.814 115.700 -0.306 0.000 2.372 148 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 148 S C 1.977 176.705 174.600 0.215 0.000 1.044 148 S CA 1.930 60.112 58.200 -0.030 0.000 1.050 148 S CB -0.642 62.554 63.200 -0.007 0.000 0.901 148 S HN 0.626 nan 8.310 nan 0.000 0.447 149 L N 0.593 121.904 121.223 0.146 0.000 2.013 149 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 149 L C 2.051 179.363 176.870 0.737 0.000 1.073 149 L CA 2.075 57.083 54.840 0.280 0.000 0.753 149 L CB -0.927 41.256 42.059 0.207 0.000 0.890 149 L HN 0.337 nan 8.230 nan 0.000 0.432 150 F N 0.031 120.194 119.950 0.355 0.000 2.202 150 F HA -0.110 4.417 4.527 -0.000 0.000 0.301 150 F C 1.338 177.250 175.800 0.187 0.000 1.082 150 F CA 0.764 58.981 58.000 0.362 0.000 1.313 150 F CB -0.696 38.459 39.000 0.259 0.000 1.024 150 F HN 0.201 nan 8.300 nan 0.000 0.495 151 E N -0.723 119.740 120.200 0.438 0.000 2.731 151 E HA 0.166 4.516 4.350 -0.000 0.000 0.220 151 E C 0.738 177.562 176.600 0.374 0.000 1.087 151 E CA 0.037 56.627 56.400 0.317 0.000 1.020 151 E CB -0.251 29.661 29.700 0.352 0.000 1.339 151 E HN 0.324 nan 8.360 nan 0.000 0.444 152 H N -0.368 118.808 119.070 0.177 0.000 1.807 152 H HA -0.108 4.448 4.556 -0.000 0.000 0.116 152 H C 0.680 176.105 175.328 0.162 0.000 0.915 152 H CA 1.150 57.323 56.048 0.208 0.000 0.423 152 H CB 0.036 29.985 29.762 0.312 0.000 0.323 152 H HN 0.421 nan 8.280 nan 0.000 0.218 153 H N 1.834 121.067 119.070 0.272 0.000 2.379 153 H HA 0.296 4.852 4.556 -0.000 0.000 0.308 153 H C 2.274 177.611 175.328 0.016 0.000 1.047 153 H CA 1.765 57.877 56.048 0.107 0.000 1.371 153 H CB -0.131 29.796 29.762 0.274 0.000 1.449 153 H HN 0.137 nan 8.280 nan 0.000 0.564 154 L N 0.120 120.654 121.223 -1.149 0.000 3.426 154 L HA -0.419 3.920 4.340 -0.000 0.000 0.065 154 L C -0.184 176.165 176.870 -0.868 0.000 4.441 154 L CA 3.118 57.407 54.840 -0.919 0.000 0.474 154 L CB -1.531 40.331 42.059 -0.327 0.000 3.550 154 L HN 0.765 nan 8.230 nan 0.000 0.698 155 K N 0.000 120.160 120.400 -0.400 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.218 56.287 -0.116 0.000 0.838 155 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543