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_F 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 2.458 121.171 118.700 0.022 0.000 2.664 2 N HA 0.236 4.976 4.740 -0.000 0.000 0.268 2 N C -1.463 174.072 175.510 0.042 0.000 1.222 2 N CA -0.467 52.602 53.050 0.032 0.000 0.805 2 N CB 0.766 39.271 38.487 0.030 0.000 1.399 2 N HN 0.707 nan 8.380 nan 0.000 0.547 3 E N 2.582 122.805 120.200 0.039 0.000 2.168 3 E HA 0.060 4.410 4.350 -0.000 0.000 0.254 3 E C -0.091 176.552 176.600 0.072 0.000 1.228 3 E CA 0.116 56.536 56.400 0.034 0.000 0.956 3 E CB 0.629 30.335 29.700 0.010 0.000 1.031 3 E HN 0.485 nan 8.360 nan 0.000 0.441 4 L N 3.827 125.114 121.223 0.106 0.000 2.356 4 L HA 0.226 4.566 4.340 -0.000 0.000 0.282 4 L C 0.481 177.387 176.870 0.059 0.000 1.132 4 L CA 0.066 55.066 54.840 0.267 0.000 0.923 4 L CB -0.172 42.074 42.059 0.311 0.000 1.278 4 L HN 0.477 nan 8.230 nan 0.000 0.436 5 E N 1.337 121.437 120.200 -0.168 0.000 2.221 5 E HA 0.553 4.903 4.350 -0.000 0.000 0.268 5 E C 0.163 176.381 176.600 -0.638 0.000 0.933 5 E CA -0.654 55.559 56.400 -0.312 0.000 0.809 5 E CB 2.011 31.560 29.700 -0.252 0.000 1.190 5 E HN 0.519 nan 8.360 nan 0.000 0.406 6 G N 1.039 109.585 108.800 -0.423 0.000 2.653 6 G HA2 0.167 4.127 3.960 -0.000 0.000 0.265 6 G HA3 0.167 4.127 3.960 -0.000 0.000 0.265 6 G C -1.264 173.374 174.900 -0.435 0.000 1.237 6 G CA -0.086 44.788 45.100 -0.378 0.000 0.946 6 G HN 0.407 nan 8.290 nan 0.000 0.522 7 Y N -1.130 119.121 120.300 -0.081 0.000 2.350 7 Y HA 0.358 4.908 4.550 -0.000 0.000 0.338 7 Y C 0.767 176.676 175.900 0.016 0.000 0.961 7 Y CA -0.595 57.501 58.100 -0.008 0.000 1.100 7 Y CB 2.370 40.860 38.460 0.050 0.000 1.179 7 Y HN 0.226 nan 8.280 nan 0.000 0.454 8 V N 2.126 122.163 119.914 0.204 0.000 3.235 8 V HA -0.105 4.015 4.120 -0.000 0.000 0.259 8 V C 1.294 177.565 176.094 0.295 0.000 1.133 8 V CA 2.000 64.412 62.300 0.187 0.000 1.128 8 V CB -0.123 31.793 31.823 0.154 0.000 0.757 8 V HN 1.024 nan 8.190 nan 0.000 0.469 9 T N 0.410 115.124 114.554 0.266 0.000 2.896 9 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 9 T C 1.304 176.110 174.700 0.176 0.000 1.050 9 T CA 1.052 63.269 62.100 0.196 0.000 1.140 9 T CB -0.232 68.717 68.868 0.135 0.000 0.877 9 T HN 0.690 nan 8.240 nan 0.000 0.457 10 K N 1.996 122.513 120.400 0.195 0.000 3.226 10 K HA 0.613 4.933 4.320 -0.000 0.000 0.268 10 K C 1.339 178.166 176.600 0.379 0.000 1.217 10 K CA -0.180 56.235 56.287 0.214 0.000 1.242 10 K CB -0.027 32.567 32.500 0.156 0.000 1.389 10 K HN 0.175 nan 8.250 nan 0.000 0.406 11 A N 2.073 125.097 122.820 0.339 0.000 1.822 11 A HA -0.254 4.066 4.320 -0.000 0.000 0.214 11 A C 2.018 179.881 177.584 0.465 0.000 1.245 11 A CA 1.432 53.732 52.037 0.438 0.000 0.608 11 A CB -0.700 18.536 19.000 0.392 0.000 0.896 11 A HN 0.743 nan 8.150 nan 0.000 0.457 12 Q N 1.130 121.108 119.800 0.296 0.000 2.269 12 Q HA -0.382 3.958 4.340 -0.000 0.000 0.221 12 Q C 1.732 177.803 176.000 0.118 0.000 1.064 12 Q CA 3.582 59.499 55.803 0.190 0.000 0.971 12 Q CB -2.168 26.638 28.738 0.114 0.000 1.087 12 Q HN 0.844 nan 8.270 nan 0.000 0.444 13 S N -0.281 115.443 115.700 0.041 0.000 2.442 13 S HA 0.035 4.505 4.470 -0.000 0.000 0.236 13 S C 0.730 175.142 174.600 -0.314 0.000 1.007 13 S CA 0.447 58.539 58.200 -0.180 0.000 0.965 13 S CB -0.447 62.539 63.200 -0.357 0.000 0.773 13 S HN 0.316 nan 8.310 nan 0.000 0.504 14 F N 1.675 121.498 119.950 -0.213 0.000 2.370 14 F HA 0.634 5.161 4.527 -0.000 0.000 0.319 14 F C 0.775 176.361 175.800 -0.357 0.000 1.129 14 F CA -1.179 56.520 58.000 -0.503 0.000 1.109 14 F CB 0.612 39.119 39.000 -0.820 0.000 1.262 14 F HN -0.051 nan 8.300 nan 0.000 0.534 15 R N 1.102 121.616 120.500 0.024 0.000 2.439 15 R HA 0.592 4.932 4.340 -0.000 0.000 0.310 15 R C -1.983 174.218 176.300 -0.166 0.000 0.955 15 R CA -0.255 55.829 56.100 -0.027 0.000 0.853 15 R CB 0.558 30.853 30.300 -0.007 0.000 1.171 15 R HN 0.469 nan 8.270 nan 0.000 0.449 16 F N 1.859 121.905 119.950 0.161 0.000 2.631 16 F HA 0.842 5.369 4.527 -0.000 0.000 0.328 16 F C -0.128 175.620 175.800 -0.087 0.000 1.067 16 F CA -0.936 57.075 58.000 0.018 0.000 0.969 16 F CB 2.416 41.201 39.000 -0.359 0.000 1.332 16 F HN 0.582 nan 8.300 nan 0.000 0.490 17 A N 1.432 124.214 122.820 -0.064 0.000 2.455 17 A HA 0.822 5.142 4.320 -0.000 0.000 0.300 17 A C -1.650 175.817 177.584 -0.196 0.000 1.040 17 A CA -0.471 51.340 52.037 -0.376 0.000 0.697 17 A CB 0.957 19.296 19.000 -1.101 0.000 1.265 17 A HN 0.529 nan 8.150 nan 0.000 0.407 18 I N 1.388 121.857 120.570 -0.168 0.000 2.460 18 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 18 I C -0.402 175.588 176.117 -0.212 0.000 0.989 18 I CA -0.542 60.677 61.300 -0.135 0.000 1.173 18 I CB 2.097 40.033 38.000 -0.106 0.000 1.338 18 I HN 0.335 nan 8.210 nan 0.000 0.456 19 V N 6.056 125.849 119.914 -0.202 0.000 2.483 19 V HA 0.673 4.793 4.120 -0.000 0.000 0.297 19 V C -0.465 175.493 176.094 -0.228 0.000 1.027 19 V CA -0.827 61.351 62.300 -0.204 0.000 0.855 19 V CB 1.642 33.382 31.823 -0.138 0.000 0.995 19 V HN 0.519 nan 8.190 nan 0.000 0.424 20 V N 1.504 121.228 119.914 -0.316 0.000 2.735 20 V HA 1.020 5.140 4.120 -0.000 0.000 0.310 20 V C 0.182 176.249 176.094 -0.045 0.000 1.061 20 V CA -0.879 61.248 62.300 -0.287 0.000 0.913 20 V CB 1.699 33.176 31.823 -0.577 0.000 1.005 20 V HN 1.091 nan 8.190 nan 0.000 0.428 21 A N 3.365 126.228 122.820 0.071 0.000 2.327 21 A HA 0.619 4.939 4.320 -0.000 0.000 0.283 21 A C 1.021 178.829 177.584 0.373 0.000 1.127 21 A CA -0.469 51.697 52.037 0.216 0.000 0.810 21 A CB 0.774 19.868 19.000 0.156 0.000 1.066 21 A HN 1.034 nan 8.150 nan 0.000 0.492 22 R N 1.608 122.358 120.500 0.416 0.000 2.148 22 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 22 R C -0.002 176.447 176.300 0.248 0.000 1.088 22 R CA 0.321 56.620 56.100 0.332 0.000 0.985 22 R CB -0.158 30.214 30.300 0.121 0.000 0.880 22 R HN 0.675 nan 8.270 nan 0.000 0.451 23 F N 2.783 122.806 119.950 0.123 0.000 2.623 23 F HA -0.102 4.425 4.527 -0.000 0.000 0.383 23 F C 0.524 176.386 175.800 0.103 0.000 1.077 23 F CA 0.852 58.907 58.000 0.092 0.000 1.268 23 F CB 0.291 39.340 39.000 0.082 0.000 1.053 23 F HN 0.266 nan 8.300 nan 0.000 0.571 24 N N 2.761 121.547 118.700 0.142 0.000 2.747 24 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 24 N C 1.440 177.074 175.510 0.208 0.000 1.107 24 N CA 1.195 54.377 53.050 0.219 0.000 0.707 24 N CB -1.237 37.469 38.487 0.365 0.000 1.054 24 N HN 0.913 nan 8.380 nan 0.000 0.555 25 E N -0.308 119.984 120.200 0.153 0.000 2.136 25 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 25 E C 1.618 178.314 176.600 0.159 0.000 1.019 25 E CA 1.630 58.126 56.400 0.159 0.000 0.819 25 E CB -0.238 29.506 29.700 0.073 0.000 0.739 25 E HN 0.501 nan 8.360 nan 0.000 0.458 26 F N 0.164 120.136 119.950 0.038 0.000 2.184 26 F HA -0.274 4.253 4.527 -0.000 0.000 0.301 26 F C 1.789 177.617 175.800 0.047 0.000 1.076 26 F CA 1.652 59.672 58.000 0.032 0.000 1.295 26 F CB 0.066 39.075 39.000 0.015 0.000 1.026 26 F HN -0.045 nan 8.300 nan 0.000 0.494 27 V N -0.985 119.059 119.914 0.217 0.000 2.521 27 V HA -0.160 3.960 4.120 -0.000 0.000 0.239 27 V C 2.380 178.514 176.094 0.066 0.000 1.053 27 V CA 1.503 63.883 62.300 0.134 0.000 1.073 27 V CB -0.930 31.004 31.823 0.185 0.000 0.746 27 V HN 0.430 nan 8.190 nan 0.000 0.476 28 T N -0.149 114.471 114.554 0.109 0.000 2.653 28 T HA -0.363 3.987 4.350 -0.000 0.000 0.268 28 T C 1.923 176.668 174.700 0.075 0.000 1.035 28 T CA 2.078 64.232 62.100 0.090 0.000 1.154 28 T CB -0.412 68.549 68.868 0.155 0.000 0.862 28 T HN 0.252 nan 8.240 nan 0.000 0.441 29 R N 1.064 121.644 120.500 0.134 0.000 2.115 29 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 29 R C 2.893 179.208 176.300 0.026 0.000 1.133 29 R CA 1.573 57.760 56.100 0.144 0.000 0.935 29 R CB -0.223 30.134 30.300 0.095 0.000 0.853 29 R HN 0.261 nan 8.270 nan 0.000 0.433 30 R N 0.117 120.596 120.500 -0.035 0.000 2.094 30 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 30 R C 2.212 178.484 176.300 -0.047 0.000 1.137 30 R CA 1.332 57.396 56.100 -0.060 0.000 0.943 30 R CB -1.290 28.957 30.300 -0.087 0.000 0.850 30 R HN 0.225 nan 8.270 nan 0.000 0.433 31 L N 1.270 122.468 121.223 -0.041 0.000 1.997 31 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 31 L C 2.547 179.366 176.870 -0.085 0.000 1.074 31 L CA 1.901 56.705 54.840 -0.060 0.000 0.763 31 L CB -0.746 41.281 42.059 -0.053 0.000 0.890 31 L HN 0.247 nan 8.230 nan 0.000 0.434 32 M N -0.762 118.785 119.600 -0.087 0.000 2.065 32 M HA -0.263 4.217 4.480 -0.000 0.000 0.259 32 M C 2.113 178.370 176.300 -0.072 0.000 1.071 32 M CA 2.062 57.294 55.300 -0.113 0.000 1.109 32 M CB -0.590 31.906 32.600 -0.173 0.000 1.313 32 M HN 0.370 nan 8.290 nan 0.000 0.408 33 E N -0.189 119.987 120.200 -0.039 0.000 2.147 33 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 33 E C 1.910 178.487 176.600 -0.038 0.000 1.005 33 E CA 1.364 57.753 56.400 -0.019 0.000 0.810 33 E CB -0.550 29.142 29.700 -0.013 0.000 0.736 33 E HN 0.780 nan 8.360 nan 0.000 0.460 34 G N 1.149 109.910 108.800 -0.064 0.000 2.433 34 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 34 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 34 G C 1.709 176.524 174.900 -0.142 0.000 1.186 34 G CA 1.013 46.060 45.100 -0.088 0.000 0.779 34 G HN 0.375 nan 8.290 nan 0.000 0.543 35 A N 0.416 123.129 122.820 -0.178 0.000 1.873 35 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 35 A C 2.403 179.812 177.584 -0.291 0.000 1.193 35 A CA 1.803 53.649 52.037 -0.318 0.000 0.629 35 A CB -0.657 18.200 19.000 -0.239 0.000 0.826 35 A HN 0.320 nan 8.150 nan 0.000 0.447 36 L N 0.544 121.754 121.223 -0.022 0.000 1.963 36 L HA -0.256 4.084 4.340 -0.000 0.000 0.220 36 L C 2.366 179.301 176.870 0.108 0.000 1.076 36 L CA 2.603 57.538 54.840 0.159 0.000 0.772 36 L CB -0.897 41.218 42.059 0.094 0.000 0.892 36 L HN 0.620 nan 8.230 nan 0.000 0.435 37 D N -1.455 118.961 120.400 0.027 0.000 2.126 37 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 37 D C 1.818 178.134 176.300 0.026 0.000 1.001 37 D CA 2.281 56.298 54.000 0.029 0.000 0.841 37 D CB 0.090 40.890 40.800 0.001 0.000 0.949 37 D HN 0.380 nan 8.370 nan 0.000 0.446 38 T N 0.156 114.661 114.554 -0.082 0.000 2.685 38 T HA -0.195 4.154 4.350 -0.000 0.000 0.268 38 T C 1.759 176.448 174.700 -0.017 0.000 1.034 38 T CA 1.276 63.311 62.100 -0.108 0.000 1.149 38 T CB -0.509 68.149 68.868 -0.350 0.000 0.860 38 T HN 0.135 nan 8.240 nan 0.000 0.449 39 F N 1.793 121.734 119.950 -0.015 0.000 2.043 39 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 39 F C 2.389 178.254 175.800 0.107 0.000 1.121 39 F CA 1.126 59.130 58.000 0.006 0.000 1.199 39 F CB -0.574 38.411 39.000 -0.025 0.000 0.968 39 F HN -0.014 nan 8.300 nan 0.000 0.478 40 K N 0.517 121.097 120.400 0.301 0.000 2.032 40 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 40 K C 2.015 178.711 176.600 0.160 0.000 1.048 40 K CA 1.378 57.783 56.287 0.197 0.000 0.927 40 K CB -0.863 31.720 32.500 0.138 0.000 0.712 40 K HN 0.224 nan 8.250 nan 0.000 0.441 41 K N -0.080 120.413 120.400 0.154 0.000 2.160 41 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 41 K C 0.693 177.308 176.600 0.025 0.000 1.047 41 K CA 1.321 57.667 56.287 0.098 0.000 0.930 41 K CB -0.098 32.491 32.500 0.149 0.000 0.720 41 K HN 0.072 nan 8.250 nan 0.000 0.450 42 Y N 1.284 121.616 120.300 0.052 0.000 2.882 42 Y HA 0.069 4.619 4.550 -0.000 0.000 0.361 42 Y C 0.637 176.604 175.900 0.111 0.000 1.058 42 Y CA 0.152 58.293 58.100 0.068 0.000 1.575 42 Y CB -0.373 38.117 38.460 0.051 0.000 1.383 42 Y HN 0.218 nan 8.280 nan 0.000 0.515 43 S N -2.788 112.988 115.700 0.126 0.000 2.967 43 S HA -0.267 4.203 4.470 -0.000 0.000 0.297 43 S C 0.371 175.071 174.600 0.167 0.000 1.312 43 S CA 0.690 58.959 58.200 0.115 0.000 1.163 43 S CB -2.284 60.959 63.200 0.072 0.000 1.377 43 S HN 0.273 nan 8.310 nan 0.000 0.724 44 V N 2.177 122.240 119.914 0.247 0.000 2.655 44 V HA 0.507 4.627 4.120 -0.000 0.000 0.300 44 V C 0.227 176.431 176.094 0.184 0.000 1.044 44 V CA 0.312 62.771 62.300 0.264 0.000 1.095 44 V CB 1.269 33.331 31.823 0.399 0.000 0.952 44 V HN 0.622 nan 8.190 nan 0.000 0.485 45 N N 4.538 123.323 118.700 0.141 0.000 2.599 45 N HA 0.370 5.110 4.740 -0.000 0.000 0.283 45 N C -0.732 174.817 175.510 0.065 0.000 1.160 45 N CA -0.287 52.819 53.050 0.094 0.000 0.869 45 N CB 1.776 40.308 38.487 0.075 0.000 1.448 45 N HN 0.820 nan 8.380 nan 0.000 0.535 46 E N 1.385 121.619 120.200 0.058 0.000 3.042 46 E HA 0.066 4.416 4.350 -0.000 0.000 0.144 46 E C -1.259 175.366 176.600 0.043 0.000 0.893 46 E CA -0.147 56.276 56.400 0.039 0.000 1.422 46 E CB 0.084 29.803 29.700 0.032 0.000 0.997 46 E HN 0.517 nan 8.360 nan 0.000 0.420 47 D N 1.853 122.281 120.400 0.046 0.000 2.720 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.229 47 D C 0.280 176.604 176.300 0.040 0.000 1.198 47 D CA 0.905 54.931 54.000 0.044 0.000 0.639 47 D CB -0.752 40.074 40.800 0.043 0.000 1.003 47 D HN 0.494 nan 8.370 nan 0.000 0.411 48 I N -1.768 118.811 120.570 0.014 0.000 3.384 48 I HA -0.214 3.956 4.170 -0.000 0.000 0.361 48 I C 0.003 176.126 176.117 0.011 0.000 1.146 48 I CA 0.600 61.893 61.300 -0.012 0.000 1.572 48 I CB -0.228 37.663 38.000 -0.183 0.000 1.239 48 I HN 0.041 nan 8.210 nan 0.000 0.473 49 D N 6.176 126.597 120.400 0.035 0.000 2.308 49 D HA 0.488 5.128 4.640 -0.000 0.000 0.251 49 D C 0.226 176.473 176.300 -0.087 0.000 1.127 49 D CA -0.245 53.760 54.000 0.009 0.000 0.876 49 D CB 1.482 42.321 40.800 0.064 0.000 1.176 49 D HN 0.661 nan 8.370 nan 0.000 0.446 50 V N 0.040 119.905 119.914 -0.081 0.000 2.378 50 V HA 0.585 4.705 4.120 -0.000 0.000 0.288 50 V C -0.385 175.597 176.094 -0.187 0.000 1.016 50 V CA -0.889 61.302 62.300 -0.182 0.000 0.840 50 V CB 1.460 33.154 31.823 -0.216 0.000 0.994 50 V HN 0.240 nan 8.190 nan 0.000 0.431 51 V N 5.034 124.815 119.914 -0.221 0.000 2.370 51 V HA 0.432 4.552 4.120 -0.000 0.000 0.283 51 V C -0.559 175.448 176.094 -0.145 0.000 1.023 51 V CA -0.435 61.798 62.300 -0.112 0.000 0.857 51 V CB 1.286 33.064 31.823 -0.075 0.000 0.985 51 V HN 0.971 nan 8.190 nan 0.000 0.443 52 W N 4.483 125.785 121.300 0.005 0.000 2.338 52 W HA 0.633 5.293 4.660 -0.000 0.000 0.307 52 W C -0.061 176.470 176.519 0.020 0.000 1.167 52 W CA -0.586 56.767 57.345 0.012 0.000 1.208 52 W CB 1.757 31.226 29.460 0.016 0.000 1.228 52 W HN 0.549 nan 8.180 nan 0.000 0.499 53 V N 2.682 122.780 119.914 0.307 0.000 2.823 53 V HA 0.538 4.658 4.120 -0.000 0.000 0.312 53 V C -1.757 174.478 176.094 0.236 0.000 1.072 53 V CA -2.476 59.948 62.300 0.207 0.000 0.937 53 V CB 2.098 33.998 31.823 0.128 0.000 1.013 53 V HN 0.403 nan 8.190 nan 0.000 0.430 54 P HA 0.055 nan 4.420 nan 0.000 0.214 54 P C 0.686 178.126 177.300 0.234 0.000 1.163 54 P CA 1.873 65.084 63.100 0.185 0.000 0.883 54 P CB 0.237 32.018 31.700 0.135 0.000 0.788 55 G N -2.175 106.744 108.800 0.198 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 0.903 175.880 174.900 0.128 0.000 1.263 55 G CA 0.060 45.270 45.100 0.182 0.000 0.964 55 G HN 0.126 nan 8.290 nan 0.000 0.479 56 A N 0.269 123.127 122.820 0.063 0.000 1.986 56 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 56 A C 1.909 179.522 177.584 0.050 0.000 1.171 56 A CA 2.079 54.126 52.037 0.016 0.000 0.640 56 A CB -0.831 18.140 19.000 -0.049 0.000 0.811 56 A HN 0.839 nan 8.150 nan 0.000 0.451 57 Y N 0.672 120.956 120.300 -0.026 0.000 2.151 57 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 57 Y C 2.327 178.230 175.900 0.005 0.000 1.166 57 Y CA 2.384 60.478 58.100 -0.011 0.000 1.163 57 Y CB -0.163 38.296 38.460 -0.001 0.000 0.974 57 Y HN 0.387 nan 8.280 nan 0.000 0.511 58 E N 0.251 120.583 120.200 0.220 0.000 2.118 58 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 58 E C 2.245 178.877 176.600 0.053 0.000 0.992 58 E CA 1.387 57.872 56.400 0.143 0.000 0.804 58 E CB -0.649 29.131 29.700 0.133 0.000 0.741 58 E HN 0.516 nan 8.360 nan 0.000 0.458 59 L N 0.090 121.323 121.223 0.018 0.000 2.054 59 L HA -0.322 4.018 4.340 -0.000 0.000 0.220 59 L C 2.315 179.171 176.870 -0.024 0.000 1.081 59 L CA 1.681 56.508 54.840 -0.021 0.000 0.780 59 L CB -1.476 40.550 42.059 -0.055 0.000 0.893 59 L HN 0.324 nan 8.230 nan 0.000 0.438 60 G N 0.549 109.322 108.800 -0.046 0.000 2.777 60 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 60 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 60 G C 1.564 176.455 174.900 -0.014 0.000 1.295 60 G CA 2.380 47.453 45.100 -0.046 0.000 0.800 60 G HN 0.372 nan 8.290 nan 0.000 0.637 61 V N -1.239 118.676 119.914 0.001 0.000 2.332 61 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 61 V C 2.710 178.816 176.094 0.021 0.000 1.055 61 V CA 2.977 65.289 62.300 0.019 0.000 1.038 61 V CB -1.617 30.229 31.823 0.038 0.000 0.651 61 V HN 0.375 nan 8.190 nan 0.000 0.450 62 T N 1.195 115.761 114.554 0.021 0.000 2.635 62 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 62 T C 2.205 176.904 174.700 -0.001 0.000 1.040 62 T CA 2.430 64.538 62.100 0.015 0.000 1.156 62 T CB -0.757 68.118 68.868 0.012 0.000 0.863 62 T HN 0.826 nan 8.240 nan 0.000 0.430 63 A N 1.360 124.172 122.820 -0.012 0.000 1.858 63 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 63 A C 2.275 179.864 177.584 0.008 0.000 1.190 63 A CA 2.326 54.352 52.037 -0.017 0.000 0.617 63 A CB -1.099 17.891 19.000 -0.016 0.000 0.827 63 A HN 0.531 nan 8.150 nan 0.000 0.443 64 Q N -0.030 119.778 119.800 0.014 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 0.036 0.000 1.020 64 Q CA 3.310 59.128 55.803 0.025 0.000 0.887 64 Q CB -0.710 28.040 28.738 0.020 0.000 0.975 64 Q HN 0.617 nan 8.270 nan 0.000 0.413 65 A N 0.318 123.159 122.820 0.036 0.000 1.829 65 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 65 A C 2.194 179.821 177.584 0.072 0.000 1.207 65 A CA 1.841 53.907 52.037 0.048 0.000 0.622 65 A CB -1.226 17.801 19.000 0.046 0.000 0.846 65 A HN 0.519 nan 8.150 nan 0.000 0.447 66 L N -0.615 120.651 121.223 0.072 0.000 2.064 66 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 66 L C 2.775 179.760 176.870 0.192 0.000 1.077 66 L CA 1.525 56.444 54.840 0.132 0.000 0.766 66 L CB -1.229 40.803 42.059 -0.044 0.000 0.890 66 L HN 0.587 nan 8.230 nan 0.000 0.435 67 G N -0.153 108.712 108.800 0.108 0.000 2.433 67 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 67 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 67 G C 1.659 176.616 174.900 0.094 0.000 1.186 67 G CA 0.525 45.690 45.100 0.110 0.000 0.779 67 G HN 0.308 nan 8.290 nan 0.000 0.543 68 K N 0.936 121.379 120.400 0.072 0.000 2.280 68 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 68 K C 2.755 179.380 176.600 0.042 0.000 1.047 68 K CA 1.114 57.432 56.287 0.051 0.000 0.942 68 K CB -0.058 32.467 32.500 0.041 0.000 0.739 68 K HN 0.461 nan 8.250 nan 0.000 0.457 69 S N -0.098 115.639 115.700 0.061 0.000 2.547 69 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 69 S C 1.600 176.182 174.600 -0.031 0.000 0.980 69 S CA 0.800 59.017 58.200 0.028 0.000 0.941 69 S CB -0.424 62.816 63.200 0.068 0.000 0.763 69 S HN 0.446 nan 8.310 nan 0.000 0.532 70 G N 1.692 110.483 108.800 -0.016 0.000 2.200 70 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.268 70 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.268 70 G C 0.862 175.648 174.900 -0.190 0.000 0.986 70 G CA 1.031 46.090 45.100 -0.069 0.000 0.677 70 G HN 0.635 nan 8.290 nan 0.000 0.532 71 K N -1.299 118.925 120.400 -0.292 0.000 2.167 71 K HA 0.129 4.449 4.320 -0.000 0.000 0.203 71 K C 0.599 176.717 176.600 -0.803 0.000 1.052 71 K CA 0.892 56.819 56.287 -0.601 0.000 0.956 71 K CB 0.125 32.127 32.500 -0.830 0.000 0.735 71 K HN 0.550 nan 8.250 nan 0.000 0.451 72 Y N -0.856 119.334 120.300 -0.184 0.000 2.528 72 Y HA 0.212 4.762 4.550 -0.000 0.000 0.335 72 Y C 1.094 176.827 175.900 -0.279 0.000 1.093 72 Y CA -0.894 57.077 58.100 -0.215 0.000 1.134 72 Y CB 0.923 39.345 38.460 -0.063 0.000 1.253 72 Y HN -0.071 nan 8.280 nan 0.000 0.478 73 H N 0.246 119.356 119.070 0.067 0.000 2.547 73 H HA 0.590 5.146 4.556 -0.000 0.000 0.272 73 H C -0.162 175.224 175.328 0.097 0.000 0.971 73 H CA 0.639 56.729 56.048 0.071 0.000 1.245 73 H CB 0.587 30.381 29.762 0.054 0.000 1.440 73 H HN 0.599 nan 8.280 nan 0.000 0.540 74 A N 1.327 124.322 122.820 0.292 0.000 2.555 74 A HA 0.498 4.818 4.320 -0.000 0.000 0.297 74 A C -1.422 176.341 177.584 0.298 0.000 1.060 74 A CA -0.840 51.369 52.037 0.286 0.000 0.710 74 A CB 1.194 20.416 19.000 0.370 0.000 1.282 74 A HN 0.195 nan 8.150 nan 0.000 0.399 75 I N 0.418 121.065 120.570 0.129 0.000 2.433 75 I HA 0.800 4.970 4.170 -0.000 0.000 0.292 75 I C -0.706 175.420 176.117 0.014 0.000 1.001 75 I CA -1.151 60.167 61.300 0.029 0.000 1.119 75 I CB 0.876 38.840 38.000 -0.060 0.000 1.289 75 I HN 0.476 nan 8.210 nan 0.000 0.438 76 V N 6.155 126.067 119.914 -0.004 0.000 2.417 76 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 76 V C -0.312 175.729 176.094 -0.088 0.000 1.024 76 V CA -0.148 62.129 62.300 -0.039 0.000 0.861 76 V CB 1.317 33.125 31.823 -0.026 0.000 0.985 76 V HN 0.998 nan 8.190 nan 0.000 0.436 77 C N 7.585 126.817 119.300 -0.112 0.000 2.303 77 C HA 0.764 5.224 4.460 -0.000 0.000 0.326 77 C C -0.387 174.479 174.990 -0.208 0.000 1.285 77 C CA -1.057 57.870 59.018 -0.151 0.000 1.675 77 C CB 0.185 27.842 27.740 -0.137 0.000 2.289 77 C HN 0.695 nan 8.230 nan 0.000 0.512 78 L N 2.891 123.995 121.223 -0.198 0.000 2.342 78 L HA 0.988 5.328 4.340 -0.000 0.000 0.271 78 L C 0.545 177.315 176.870 -0.166 0.000 1.008 78 L CA 0.491 55.212 54.840 -0.198 0.000 0.818 78 L CB 1.657 43.612 42.059 -0.173 0.000 1.296 78 L HN 1.070 nan 8.230 nan 0.000 0.427 79 G N 0.859 109.564 108.800 -0.158 0.000 2.451 79 G HA2 0.744 4.704 3.960 -0.000 0.000 0.292 79 G HA3 0.744 4.704 3.960 -0.000 0.000 0.292 79 G C -2.290 172.569 174.900 -0.068 0.000 1.427 79 G CA 0.014 45.064 45.100 -0.083 0.000 0.792 79 G HN 0.774 nan 8.290 nan 0.000 0.498 80 A N -0.808 122.018 122.820 0.010 0.000 2.456 80 A HA 0.763 5.083 4.320 -0.000 0.000 0.288 80 A C -1.258 176.366 177.584 0.067 0.000 1.042 80 A CA -0.213 51.850 52.037 0.043 0.000 0.738 80 A CB 1.810 20.866 19.000 0.094 0.000 1.266 80 A HN 2.152 nan 8.150 nan 0.000 0.407 81 V N 5.077 125.020 119.914 0.049 0.000 2.357 81 V HA 0.618 4.738 4.120 -0.000 0.000 0.281 81 V C -0.295 175.940 176.094 0.235 0.000 1.015 81 V CA -0.386 61.945 62.300 0.051 0.000 0.827 81 V CB 1.166 32.943 31.823 -0.076 0.000 1.018 81 V HN 1.433 nan 8.190 nan 0.000 0.432 82 V N 3.803 123.862 119.914 0.242 0.000 2.583 82 V HA 0.502 4.622 4.120 -0.000 0.000 0.287 82 V C 0.520 176.743 176.094 0.215 0.000 1.051 82 V CA -0.713 61.725 62.300 0.229 0.000 1.010 82 V CB 1.078 32.989 31.823 0.147 0.000 0.988 82 V HN 0.970 nan 8.190 nan 0.000 0.478 83 K N 3.815 124.173 120.400 -0.071 0.000 2.079 83 K HA 0.257 4.577 4.320 -0.000 0.000 0.255 83 K C 1.289 177.775 176.600 -0.191 0.000 1.114 83 K CA 0.630 56.572 56.287 -0.576 0.000 1.056 83 K CB -0.202 31.660 32.500 -1.064 0.000 1.176 83 K HN 1.021 nan 8.250 nan 0.000 0.353 84 G N 3.279 112.064 108.800 -0.024 0.000 2.424 84 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 84 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 84 G C 0.502 175.393 174.900 -0.015 0.000 1.202 84 G CA 0.918 46.024 45.100 0.010 0.000 0.793 84 G HN 0.641 nan 8.290 nan 0.000 0.534 85 D N -1.379 119.024 120.400 0.005 0.000 2.736 85 D HA 0.073 4.713 4.640 -0.000 0.000 0.146 85 D C 1.116 177.430 176.300 0.024 0.000 1.409 85 D CA 0.672 54.676 54.000 0.006 0.000 1.559 85 D CB -0.450 40.362 40.800 0.021 0.000 1.683 85 D HN 0.344 nan 8.370 nan 0.000 0.196 86 T N -0.041 114.556 114.554 0.071 0.000 2.698 86 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 86 T C 1.466 176.256 174.700 0.151 0.000 1.007 86 T CA 0.344 62.505 62.100 0.101 0.000 0.980 86 T CB 0.973 69.916 68.868 0.124 0.000 1.036 86 T HN 0.149 nan 8.240 nan 0.000 0.526 87 S N -0.808 114.972 115.700 0.133 0.000 2.500 87 S HA -0.219 4.251 4.470 -0.000 0.000 0.239 87 S C 1.805 176.504 174.600 0.165 0.000 0.989 87 S CA 0.908 59.194 58.200 0.143 0.000 0.951 87 S CB -1.105 62.143 63.200 0.081 0.000 0.759 87 S HN 0.810 nan 8.310 nan 0.000 0.523 88 H N 0.585 119.715 119.070 0.100 0.000 2.362 88 H HA -0.223 4.333 4.556 -0.000 0.000 0.294 88 H C 1.732 177.119 175.328 0.098 0.000 1.113 88 H CA 2.236 58.330 56.048 0.078 0.000 1.253 88 H CB -0.758 29.042 29.762 0.063 0.000 1.363 88 H HN 0.707 nan 8.280 nan 0.000 0.494 89 Y N 2.129 122.518 120.300 0.149 0.000 2.014 89 Y HA -0.316 4.234 4.550 -0.000 0.000 0.272 89 Y C 2.356 178.287 175.900 0.052 0.000 1.164 89 Y CA 2.349 60.499 58.100 0.082 0.000 1.114 89 Y CB -0.654 37.841 38.460 0.059 0.000 0.961 89 Y HN 0.218 nan 8.280 nan 0.000 0.489 90 D N 0.532 120.988 120.400 0.094 0.000 2.137 90 D HA -0.330 4.310 4.640 -0.000 0.000 0.189 90 D C 2.341 178.587 176.300 -0.090 0.000 0.998 90 D CA 1.861 55.831 54.000 -0.049 0.000 0.839 90 D CB -0.996 39.844 40.800 0.066 0.000 0.962 90 D HN 0.531 nan 8.370 nan 0.000 0.446 91 A N 1.219 124.009 122.820 -0.051 0.000 1.882 91 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 91 A C 2.687 180.256 177.584 -0.024 0.000 1.253 91 A CA 2.885 54.883 52.037 -0.065 0.000 0.664 91 A CB -1.195 17.698 19.000 -0.179 0.000 0.838 91 A HN 0.175 nan 8.150 nan 0.000 0.460 92 V N -0.537 119.370 119.914 -0.013 0.000 2.220 92 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 92 V C 2.556 178.615 176.094 -0.059 0.000 1.049 92 V CA 2.169 64.496 62.300 0.044 0.000 1.003 92 V CB -1.194 30.644 31.823 0.025 0.000 0.634 92 V HN 0.410 nan 8.190 nan 0.000 0.444 93 V N 0.947 120.755 119.914 -0.177 0.000 2.277 93 V HA -0.365 3.755 4.120 -0.000 0.000 0.253 93 V C 2.344 178.378 176.094 -0.100 0.000 1.067 93 V CA 2.544 64.724 62.300 -0.200 0.000 1.047 93 V CB -1.003 30.557 31.823 -0.438 0.000 0.649 93 V HN 0.610 nan 8.190 nan 0.000 0.447 94 N N 0.155 118.790 118.700 -0.109 0.000 2.039 94 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 94 N C 2.093 177.546 175.510 -0.095 0.000 1.044 94 N CA 1.889 54.885 53.050 -0.089 0.000 0.847 94 N CB -0.684 37.759 38.487 -0.073 0.000 1.030 94 N HN 0.445 nan 8.380 nan 0.000 0.422 95 S N 1.390 117.015 115.700 -0.125 0.000 2.372 95 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 95 S C 2.139 176.593 174.600 -0.244 0.000 1.044 95 S CA 1.420 59.461 58.200 -0.264 0.000 1.050 95 S CB -0.518 62.372 63.200 -0.517 0.000 0.901 95 S HN 0.540 nan 8.310 nan 0.000 0.447 96 A N 1.272 124.005 122.820 -0.144 0.000 1.842 96 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 96 A C 2.329 179.979 177.584 0.110 0.000 1.206 96 A CA 2.319 54.331 52.037 -0.042 0.000 0.630 96 A CB -1.542 17.459 19.000 0.002 0.000 0.839 96 A HN 0.488 nan 8.150 nan 0.000 0.447 97 S N -0.749 115.083 115.700 0.220 0.000 2.369 97 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 97 S C 2.379 176.974 174.600 -0.009 0.000 1.043 97 S CA 2.459 60.750 58.200 0.152 0.000 1.074 97 S CB -0.735 62.354 63.200 -0.186 0.000 0.962 97 S HN 0.760 nan 8.310 nan 0.000 0.433 98 S N 0.332 115.993 115.700 -0.065 0.000 2.372 98 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 98 S C 2.021 176.587 174.600 -0.056 0.000 1.044 98 S CA 2.089 60.245 58.200 -0.075 0.000 1.050 98 S CB -1.445 61.702 63.200 -0.089 0.000 0.901 98 S HN 0.754 nan 8.310 nan 0.000 0.447 99 G N 0.940 109.696 108.800 -0.073 0.000 2.514 99 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 99 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 99 G C 1.538 176.430 174.900 -0.013 0.000 1.198 99 G CA 1.310 46.368 45.100 -0.069 0.000 0.780 99 G HN 0.499 nan 8.290 nan 0.000 0.565 100 V N 0.660 120.596 119.914 0.036 0.000 2.380 100 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 100 V C 2.708 178.833 176.094 0.051 0.000 1.063 100 V CA 1.765 64.110 62.300 0.075 0.000 1.055 100 V CB -0.566 31.384 31.823 0.211 0.000 0.657 100 V HN 0.335 nan 8.190 nan 0.000 0.455 101 L N 0.231 121.468 121.223 0.025 0.000 1.948 101 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 101 L C 2.642 179.514 176.870 0.003 0.000 1.074 101 L CA 2.436 57.273 54.840 -0.005 0.000 0.753 101 L CB -1.037 40.995 42.059 -0.045 0.000 0.888 101 L HN 0.305 nan 8.230 nan 0.000 0.432 102 S N -0.001 115.694 115.700 -0.008 0.000 2.381 102 S HA -0.348 4.122 4.470 -0.000 0.000 0.230 102 S C 2.040 176.647 174.600 0.012 0.000 1.052 102 S CA 1.607 59.806 58.200 -0.002 0.000 1.068 102 S CB -1.010 62.181 63.200 -0.014 0.000 0.918 102 S HN 0.706 nan 8.310 nan 0.000 0.448 103 A N 1.644 124.471 122.820 0.013 0.000 1.849 103 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 103 A C 2.441 180.047 177.584 0.037 0.000 1.202 103 A CA 2.116 54.167 52.037 0.022 0.000 0.629 103 A CB -1.738 17.273 19.000 0.018 0.000 0.834 103 A HN 0.555 nan 8.150 nan 0.000 0.447 104 G N -0.306 108.518 108.800 0.039 0.000 2.529 104 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 104 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 104 G C 1.433 176.375 174.900 0.070 0.000 1.177 104 G CA 1.295 46.427 45.100 0.053 0.000 0.773 104 G HN 0.336 nan 8.290 nan 0.000 0.573 105 L N 1.040 122.295 121.223 0.053 0.000 1.976 105 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 105 L C 2.702 179.605 176.870 0.056 0.000 1.071 105 L CA 1.740 56.614 54.840 0.056 0.000 0.746 105 L CB -1.545 40.534 42.059 0.033 0.000 0.890 105 L HN 0.214 nan 8.230 nan 0.000 0.432 106 N N 0.218 118.943 118.700 0.042 0.000 2.104 106 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 106 N C 1.987 177.526 175.510 0.050 0.000 1.024 106 N CA 1.691 54.764 53.050 0.039 0.000 0.853 106 N CB -0.423 38.082 38.487 0.029 0.000 1.008 106 N HN 0.439 nan 8.380 nan 0.000 0.424 107 S N -0.983 114.752 115.700 0.059 0.000 2.461 107 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 107 S C 1.612 176.269 174.600 0.095 0.000 1.005 107 S CA 0.782 59.023 58.200 0.070 0.000 0.942 107 S CB -0.278 62.965 63.200 0.071 0.000 0.776 107 S HN 0.470 nan 8.310 nan 0.000 0.514 108 G N 0.350 109.219 108.800 0.115 0.000 2.155 108 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 108 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 108 G C 0.004 175.058 174.900 0.257 0.000 0.983 108 G CA 0.294 45.497 45.100 0.172 0.000 0.676 108 G HN 0.859 nan 8.290 nan 0.000 0.528 109 V N 0.564 120.586 119.914 0.179 0.000 2.459 109 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 109 V C -1.967 174.171 176.094 0.074 0.000 1.029 109 V CA -2.089 60.304 62.300 0.154 0.000 0.874 109 V CB 2.060 33.957 31.823 0.122 0.000 0.985 109 V HN 0.033 nan 8.190 nan 0.000 0.438 110 P HA 0.110 nan 4.420 nan 0.000 0.262 110 P C -0.765 176.527 177.300 -0.014 0.000 1.199 110 P CA 0.108 63.150 63.100 -0.097 0.000 0.763 110 P CB 0.077 31.612 31.700 -0.275 0.000 0.790 111 C N 4.756 124.058 119.300 0.003 0.000 2.293 111 C HA 0.300 4.760 4.460 -0.000 0.000 0.323 111 C C 0.280 175.281 174.990 0.020 0.000 1.240 111 C CA -0.711 58.316 59.018 0.015 0.000 1.497 111 C CB 0.524 28.280 27.740 0.026 0.000 2.171 111 C HN 0.321 nan 8.230 nan 0.000 0.465 112 V N 3.629 123.545 119.914 0.003 0.000 2.488 112 V HA 0.096 4.216 4.120 -0.000 0.000 0.277 112 V C 0.080 176.192 176.094 0.031 0.000 1.046 112 V CA -0.037 62.267 62.300 0.006 0.000 0.986 112 V CB 0.475 32.271 31.823 -0.045 0.000 0.989 112 V HN 0.772 nan 8.190 nan 0.000 0.475 113 F N 4.809 124.717 119.950 -0.068 0.000 2.567 113 F HA 0.533 5.060 4.527 -0.000 0.000 0.352 113 F C 1.087 176.846 175.800 -0.067 0.000 1.229 113 F CA -0.525 57.436 58.000 -0.065 0.000 1.228 113 F CB 0.103 39.066 39.000 -0.061 0.000 1.568 113 F HN 0.520 nan 8.300 nan 0.000 0.634 114 G N 5.279 113.901 108.800 -0.297 0.000 4.198 114 G HA2 0.409 4.369 3.960 -0.000 0.000 0.282 114 G HA3 0.409 4.369 3.960 -0.000 0.000 0.282 114 G C -1.193 173.486 174.900 -0.367 0.000 1.262 114 G CA -0.200 44.753 45.100 -0.245 0.000 1.473 114 G HN 0.502 nan 8.290 nan 0.000 0.624 115 V N 1.417 120.947 119.914 -0.640 0.000 2.487 115 V HA 0.626 4.746 4.120 -0.000 0.000 0.298 115 V C -0.344 175.603 176.094 -0.245 0.000 1.028 115 V CA -1.104 60.884 62.300 -0.519 0.000 0.860 115 V CB 1.504 32.892 31.823 -0.725 0.000 0.991 115 V HN 0.233 nan 8.190 nan 0.000 0.427 116 L N 5.849 127.016 121.223 -0.094 0.000 2.397 116 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 116 L C 0.789 177.695 176.870 0.061 0.000 1.148 116 L CA 0.241 55.090 54.840 0.016 0.000 0.825 116 L CB 1.540 43.620 42.059 0.035 0.000 1.117 116 L HN 0.927 nan 8.230 nan 0.000 0.456 117 T N -1.985 112.641 114.554 0.121 0.000 3.697 117 T HA 0.277 4.627 4.350 -0.000 0.000 0.260 117 T C -0.007 174.843 174.700 0.250 0.000 0.998 117 T CA -0.615 61.590 62.100 0.175 0.000 1.128 117 T CB -0.356 68.592 68.868 0.133 0.000 1.082 117 T HN 0.436 nan 8.240 nan 0.000 0.541 118 C N 1.349 120.762 119.300 0.189 0.000 2.470 118 C HA 0.400 4.860 4.460 -0.000 0.000 0.350 118 C C 1.738 176.800 174.990 0.121 0.000 1.341 118 C CA -0.422 58.679 59.018 0.139 0.000 2.440 118 C CB 0.845 28.639 27.740 0.089 0.000 2.295 118 C HN 0.626 nan 8.230 nan 0.000 0.645 119 D N 0.819 121.236 120.400 0.027 0.000 2.178 119 D HA -0.016 4.624 4.640 -0.000 0.000 0.217 119 D C 0.314 176.591 176.300 -0.038 0.000 0.992 119 D CA 1.233 55.188 54.000 -0.076 0.000 0.895 119 D CB -0.429 40.318 40.800 -0.088 0.000 1.031 119 D HN 0.771 nan 8.370 nan 0.000 0.453 120 N N -0.042 118.650 118.700 -0.014 0.000 2.515 120 N HA 0.087 4.827 4.740 -0.000 0.000 0.279 120 N C 0.716 176.240 175.510 0.023 0.000 1.164 120 N CA -0.416 52.633 53.050 -0.003 0.000 0.982 120 N CB 1.235 39.716 38.487 -0.010 0.000 1.170 120 N HN -0.180 nan 8.380 nan 0.000 0.474 121 M N 0.921 120.535 119.600 0.022 0.000 2.089 121 M HA -0.223 4.257 4.480 -0.000 0.000 0.257 121 M C 1.300 177.622 176.300 0.037 0.000 1.071 121 M CA 1.921 57.240 55.300 0.033 0.000 1.096 121 M CB -1.103 31.494 32.600 -0.004 0.000 1.330 121 M HN 0.900 nan 8.290 nan 0.000 0.403 122 D N -1.128 119.283 120.400 0.018 0.000 2.133 122 D HA -0.254 4.386 4.640 -0.000 0.000 0.192 122 D C 1.885 178.206 176.300 0.035 0.000 1.001 122 D CA 2.124 56.138 54.000 0.023 0.000 0.844 122 D CB -0.125 40.681 40.800 0.010 0.000 0.944 122 D HN 0.673 nan 8.370 nan 0.000 0.447 123 Q N -0.056 119.763 119.800 0.032 0.000 2.077 123 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 123 Q C 2.343 178.370 176.000 0.047 0.000 0.989 123 Q CA 1.602 57.426 55.803 0.035 0.000 0.853 123 Q CB -0.295 28.464 28.738 0.034 0.000 0.907 123 Q HN 0.404 nan 8.270 nan 0.000 0.418 124 A N 1.385 124.241 122.820 0.060 0.000 1.851 124 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 124 A C 2.043 179.671 177.584 0.075 0.000 1.195 124 A CA 1.567 53.648 52.037 0.072 0.000 0.622 124 A CB -0.762 18.294 19.000 0.093 0.000 0.831 124 A HN 0.315 nan 8.150 nan 0.000 0.444 125 I N 0.966 121.591 120.570 0.091 0.000 2.229 125 I HA -0.300 3.870 4.170 -0.000 0.000 0.250 125 I C 1.939 178.096 176.117 0.068 0.000 1.096 125 I CA 1.604 62.968 61.300 0.107 0.000 1.358 125 I CB -1.786 36.283 38.000 0.116 0.000 1.047 125 I HN 0.401 nan 8.210 nan 0.000 0.422 126 N N 0.660 119.390 118.700 0.050 0.000 2.270 126 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 126 N C 1.800 177.324 175.510 0.024 0.000 1.016 126 N CA 0.741 53.811 53.050 0.033 0.000 0.870 126 N CB -0.046 38.457 38.487 0.027 0.000 0.979 126 N HN 0.344 nan 8.380 nan 0.000 0.431 127 R N 0.909 121.425 120.500 0.026 0.000 2.236 127 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 127 R C 0.684 176.986 176.300 0.004 0.000 1.036 127 R CA 0.041 56.149 56.100 0.014 0.000 1.001 127 R CB -0.352 29.959 30.300 0.019 0.000 0.896 127 R HN 0.053 nan 8.270 nan 0.000 0.464 128 A N 0.386 123.215 122.820 0.015 0.000 3.258 128 A HA 0.478 4.798 4.320 -0.000 0.000 0.275 128 A C 0.738 178.319 177.584 -0.004 0.000 1.452 128 A CA 0.273 52.311 52.037 0.003 0.000 1.120 128 A CB -0.540 18.473 19.000 0.020 0.000 1.107 128 A HN 0.340 nan 8.150 nan 0.000 0.651 129 G N -1.093 107.702 108.800 -0.010 0.000 2.130 129 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.216 129 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.216 129 G C 0.649 175.550 174.900 0.001 0.000 0.999 129 G CA 0.210 45.304 45.100 -0.011 0.000 0.686 129 G HN 1.364 nan 8.290 nan 0.000 0.515 130 G N -0.162 108.643 108.800 0.009 0.000 2.641 130 G HA2 0.602 4.562 3.960 -0.000 0.000 0.239 130 G HA3 0.602 4.562 3.960 -0.000 0.000 0.239 130 G C 1.024 175.929 174.900 0.009 0.000 1.402 130 G CA 0.169 45.278 45.100 0.015 0.000 1.046 130 G HN 0.792 nan 8.290 nan 0.000 0.565 131 K N -1.025 119.381 120.400 0.011 0.000 2.555 131 K HA 0.284 4.604 4.320 -0.000 0.000 0.193 131 K C 1.358 177.960 176.600 0.004 0.000 1.032 131 K CA 1.087 57.377 56.287 0.007 0.000 1.004 131 K CB 0.195 32.700 32.500 0.008 0.000 0.804 131 K HN 0.259 nan 8.250 nan 0.000 0.496 132 A N 1.182 124.005 122.820 0.005 0.000 2.387 132 A HA 0.468 4.788 4.320 -0.000 0.000 0.234 132 A C 0.922 178.504 177.584 -0.004 0.000 1.253 132 A CA 0.172 52.211 52.037 0.003 0.000 0.894 132 A CB -0.224 18.781 19.000 0.009 0.000 0.963 132 A HN 0.551 nan 8.150 nan 0.000 0.508 133 G N 0.055 108.850 108.800 -0.007 0.000 2.568 133 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.222 133 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.222 133 G C -0.508 174.379 174.900 -0.022 0.000 1.321 133 G CA -0.052 45.038 45.100 -0.018 0.000 0.893 133 G HN 0.959 nan 8.290 nan 0.000 0.569 134 N N 0.112 118.789 118.700 -0.038 0.000 2.558 134 N HA 0.268 5.008 4.740 -0.000 0.000 0.285 134 N C 0.835 176.303 175.510 -0.069 0.000 1.112 134 N CA -0.190 52.831 53.050 -0.049 0.000 0.857 134 N CB 1.605 40.058 38.487 -0.057 0.000 1.376 134 N HN 0.734 nan 8.380 nan 0.000 0.526 135 K N 2.136 122.501 120.400 -0.059 0.000 2.063 135 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 135 K C 1.636 178.169 176.600 -0.111 0.000 1.048 135 K CA 1.850 58.094 56.287 -0.072 0.000 0.928 135 K CB -0.230 32.238 32.500 -0.053 0.000 0.713 135 K HN 0.653 nan 8.250 nan 0.000 0.442 136 G N 0.695 109.428 108.800 -0.113 0.000 2.586 136 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 136 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 136 G C 1.548 176.325 174.900 -0.205 0.000 1.216 136 G CA 1.467 46.478 45.100 -0.148 0.000 0.786 136 G HN 0.468 nan 8.290 nan 0.000 0.583 137 A N 0.865 123.569 122.820 -0.192 0.000 1.873 137 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 137 A C 2.189 179.602 177.584 -0.284 0.000 1.193 137 A CA 2.277 54.166 52.037 -0.247 0.000 0.629 137 A CB -0.665 18.232 19.000 -0.171 0.000 0.826 137 A HN 0.521 nan 8.150 nan 0.000 0.447 138 E N -0.041 120.035 120.200 -0.206 0.000 2.070 138 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 138 E C 2.341 178.803 176.600 -0.231 0.000 1.004 138 E CA 1.602 57.884 56.400 -0.196 0.000 0.805 138 E CB -0.264 29.360 29.700 -0.128 0.000 0.744 138 E HN 0.611 nan 8.360 nan 0.000 0.451 139 S N 0.774 116.344 115.700 -0.215 0.000 2.359 139 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 139 S C 2.140 176.556 174.600 -0.307 0.000 1.035 139 S CA 1.079 59.152 58.200 -0.211 0.000 1.018 139 S CB -0.389 62.703 63.200 -0.179 0.000 0.876 139 S HN 0.437 nan 8.310 nan 0.000 0.448 140 A N 2.325 124.864 122.820 -0.470 0.000 1.851 140 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 140 A C 2.113 179.271 177.584 -0.711 0.000 1.195 140 A CA 1.426 52.956 52.037 -0.846 0.000 0.622 140 A CB -1.011 17.177 19.000 -1.352 0.000 0.831 140 A HN 0.411 nan 8.150 nan 0.000 0.444 141 L N 0.020 120.877 121.223 -0.611 0.000 2.021 141 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 141 L C 2.453 179.098 176.870 -0.374 0.000 1.074 141 L CA 2.935 57.447 54.840 -0.547 0.000 0.760 141 L CB -1.721 40.047 42.059 -0.485 0.000 0.889 141 L HN 0.452 nan 8.230 nan 0.000 0.433 142 T N 0.387 114.764 114.554 -0.295 0.000 2.684 142 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 142 T C 1.950 176.535 174.700 -0.191 0.000 1.036 142 T CA 1.548 63.524 62.100 -0.208 0.000 1.148 142 T CB -0.330 68.442 68.868 -0.160 0.000 0.863 142 T HN 0.571 nan 8.240 nan 0.000 0.436 143 A N 1.314 124.009 122.820 -0.209 0.000 1.884 143 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 143 A C 2.243 179.774 177.584 -0.089 0.000 1.197 143 A CA 1.676 53.634 52.037 -0.131 0.000 0.637 143 A CB -0.966 17.942 19.000 -0.154 0.000 0.827 143 A HN 0.537 nan 8.150 nan 0.000 0.450 144 I N -0.917 119.515 120.570 -0.229 0.000 2.052 144 I HA -0.344 3.826 4.170 -0.000 0.000 0.235 144 I C 2.634 178.680 176.117 -0.119 0.000 1.046 144 I CA 2.150 63.388 61.300 -0.104 0.000 1.308 144 I CB -0.619 37.288 38.000 -0.155 0.000 1.031 144 I HN 0.582 nan 8.210 nan 0.000 0.395 145 E N 0.558 120.672 120.200 -0.143 0.000 2.086 145 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 145 E C 2.335 178.858 176.600 -0.128 0.000 1.012 145 E CA 1.768 58.092 56.400 -0.127 0.000 0.812 145 E CB 0.038 29.657 29.700 -0.135 0.000 0.743 145 E HN 0.277 nan 8.360 nan 0.000 0.453 146 M N 0.302 119.811 119.600 -0.151 0.000 2.086 146 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 146 M C 2.450 178.602 176.300 -0.247 0.000 1.067 146 M CA 1.635 56.801 55.300 -0.223 0.000 1.116 146 M CB -1.407 31.023 32.600 -0.284 0.000 1.348 146 M HN 0.272 nan 8.290 nan 0.000 0.407 147 A N -0.137 122.577 122.820 -0.176 0.000 1.849 147 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 147 A C 2.485 180.002 177.584 -0.112 0.000 1.202 147 A CA 2.897 54.843 52.037 -0.151 0.000 0.629 147 A CB -1.378 17.462 19.000 -0.266 0.000 0.834 147 A HN 0.517 nan 8.150 nan 0.000 0.447 148 S N -0.696 114.822 115.700 -0.303 0.000 2.372 148 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 148 S C 1.977 176.703 174.600 0.210 0.000 1.044 148 S CA 1.901 60.082 58.200 -0.031 0.000 1.050 148 S CB -0.632 62.566 63.200 -0.003 0.000 0.901 148 S HN 0.620 nan 8.310 nan 0.000 0.447 149 L N 0.624 121.933 121.223 0.144 0.000 2.013 149 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 149 L C 2.043 179.355 176.870 0.736 0.000 1.073 149 L CA 2.086 57.095 54.840 0.282 0.000 0.753 149 L CB -0.944 41.243 42.059 0.214 0.000 0.890 149 L HN 0.339 nan 8.230 nan 0.000 0.432 150 F N -0.002 120.163 119.950 0.357 0.000 2.202 150 F HA -0.104 4.423 4.527 -0.000 0.000 0.301 150 F C 1.313 177.227 175.800 0.190 0.000 1.082 150 F CA 0.738 58.956 58.000 0.364 0.000 1.313 150 F CB -0.686 38.470 39.000 0.260 0.000 1.024 150 F HN 0.203 nan 8.300 nan 0.000 0.495 151 E N -0.720 119.744 120.200 0.441 0.000 2.731 151 E HA 0.167 4.517 4.350 -0.000 0.000 0.220 151 E C 0.740 177.565 176.600 0.376 0.000 1.087 151 E CA 0.032 56.622 56.400 0.318 0.000 1.020 151 E CB -0.250 29.656 29.700 0.344 0.000 1.339 151 E HN 0.324 nan 8.360 nan 0.000 0.444 152 H N -0.370 118.808 119.070 0.181 0.000 1.807 152 H HA -0.104 4.452 4.556 -0.000 0.000 0.116 152 H C 0.666 176.094 175.328 0.168 0.000 0.915 152 H CA 1.136 57.310 56.048 0.210 0.000 0.423 152 H CB 0.044 29.995 29.762 0.314 0.000 0.323 152 H HN 0.419 nan 8.280 nan 0.000 0.218 153 H N 1.772 121.002 119.070 0.268 0.000 2.393 153 H HA 0.299 4.855 4.556 -0.000 0.000 0.307 153 H C 2.257 177.594 175.328 0.015 0.000 1.038 153 H CA 1.741 57.849 56.048 0.099 0.000 1.351 153 H CB -0.108 29.816 29.762 0.270 0.000 1.464 153 H HN 0.131 nan 8.280 nan 0.000 0.575 154 L N 0.123 120.657 121.223 -1.148 0.000 3.426 154 L HA -0.416 3.924 4.340 -0.000 0.000 0.065 154 L C -0.198 176.149 176.870 -0.871 0.000 4.441 154 L CA 3.122 57.416 54.840 -0.911 0.000 0.474 154 L CB -1.543 40.324 42.059 -0.321 0.000 3.550 154 L HN 0.764 nan 8.230 nan 0.000 0.698 155 K N 0.000 120.160 120.400 -0.399 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 -0.115 0.000 0.838 155 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543