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 3f90_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.659 174.600 0.098 0.000 1.055 2 S CA 0.000 58.277 58.200 0.128 0.000 1.107 2 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 3 K N 1.630 122.061 120.400 0.052 0.000 2.240 3 K HA 0.667 4.989 4.320 0.003 0.000 0.271 3 K C -1.135 175.584 176.600 0.198 0.000 1.018 3 K CA -0.641 55.704 56.287 0.096 0.000 0.874 3 K CB 1.569 34.059 32.500 -0.017 0.000 1.098 3 K HN 0.326 nan 8.250 nan 0.000 0.458 4 V N 4.264 124.309 119.914 0.218 0.000 2.495 4 V HA 0.286 4.407 4.120 0.003 0.000 0.298 4 V C -0.841 175.287 176.094 0.056 0.000 1.031 4 V CA -1.038 61.337 62.300 0.126 0.000 0.871 4 V CB 1.599 33.432 31.823 0.016 0.000 0.988 4 V HN 0.557 nan 8.190 nan 0.000 0.432 5 L N 6.986 128.030 121.223 -0.299 0.000 2.262 5 L HA 0.610 4.952 4.340 0.003 0.000 0.288 5 L C -0.468 176.222 176.870 -0.300 0.000 1.035 5 L CA 0.264 54.738 54.840 -0.611 0.000 0.820 5 L CB 0.758 42.001 42.059 -1.359 0.000 1.204 5 L HN 0.549 nan 8.230 nan 0.000 0.424 6 I N 6.564 127.074 120.570 -0.100 0.000 2.306 6 I HA 0.339 4.511 4.170 0.003 0.000 0.288 6 I C -0.636 175.583 176.117 0.170 0.000 1.036 6 I CA -0.743 60.605 61.300 0.079 0.000 1.221 6 I CB 1.157 39.260 38.000 0.171 0.000 1.385 6 I HN 0.273 nan 8.210 nan 0.000 0.472 7 V N 7.165 127.137 119.914 0.096 0.000 2.435 7 V HA 0.541 4.662 4.120 0.003 0.000 0.290 7 V C -0.332 175.970 176.094 0.346 0.000 1.030 7 V CA -0.635 61.725 62.300 0.101 0.000 0.881 7 V CB 1.273 33.072 31.823 -0.039 0.000 0.983 7 V HN 0.576 nan 8.190 nan 0.000 0.445 8 F N 1.138 121.229 119.950 0.235 0.000 2.599 8 F HA 0.940 5.468 4.527 0.002 0.000 0.311 8 F C 0.147 176.103 175.800 0.261 0.000 1.076 8 F CA -1.114 57.028 58.000 0.237 0.000 0.937 8 F CB 1.906 41.041 39.000 0.225 0.000 1.282 8 F HN 0.603 nan 8.300 nan 0.000 0.460 9 G N 0.907 109.945 108.800 0.398 0.000 2.437 9 G HA2 0.512 4.474 3.960 0.003 0.000 0.315 9 G HA3 0.512 4.474 3.960 0.003 0.000 0.315 9 G C -1.627 173.450 174.900 0.295 0.000 1.210 9 G CA -0.748 44.535 45.100 0.304 0.000 0.943 9 G HN 0.776 nan 8.290 nan 0.000 0.471 10 S N 1.079 116.969 115.700 0.317 0.000 2.547 10 S HA 0.600 5.072 4.470 0.003 0.000 0.281 10 S C 0.639 175.367 174.600 0.214 0.000 1.118 10 S CA -0.573 57.802 58.200 0.293 0.000 0.947 10 S CB 1.978 65.373 63.200 0.326 0.000 1.053 10 S HN 0.401 nan 8.310 nan 0.000 0.482 11 S N 1.275 117.118 115.700 0.239 0.000 2.539 11 S HA 0.077 4.548 4.470 0.003 0.000 0.226 11 S C 1.354 176.044 174.600 0.149 0.000 1.054 11 S CA 0.597 58.859 58.200 0.103 0.000 0.910 11 S CB 0.519 63.610 63.200 -0.181 0.000 0.818 11 S HN 0.888 nan 8.310 nan 0.000 0.490 12 T N -1.768 112.934 114.554 0.248 0.000 3.200 12 T HA 0.501 4.853 4.350 0.003 0.000 0.284 12 T C 1.176 175.956 174.700 0.133 0.000 1.009 12 T CA 0.660 62.868 62.100 0.180 0.000 0.907 12 T CB 0.486 69.481 68.868 0.211 0.000 1.120 12 T HN 0.436 nan 8.240 nan 0.000 0.534 13 G N 1.985 110.867 108.800 0.137 0.000 2.176 13 G HA2 -0.333 3.629 3.960 0.003 0.000 0.253 13 G HA3 -0.333 3.629 3.960 0.003 0.000 0.253 13 G C 0.978 175.914 174.900 0.059 0.000 0.979 13 G CA 0.300 45.457 45.100 0.095 0.000 0.641 13 G HN 0.494 nan 8.290 nan 0.000 0.530 14 N N 0.411 119.155 118.700 0.073 0.000 2.142 14 N HA -0.034 4.708 4.740 0.003 0.000 0.186 14 N C 2.238 177.766 175.510 0.030 0.000 1.023 14 N CA 1.914 54.988 53.050 0.039 0.000 0.852 14 N CB -0.561 37.944 38.487 0.031 0.000 0.998 14 N HN 0.456 nan 8.380 nan 0.000 0.424 15 T N 0.642 115.236 114.554 0.066 0.000 2.951 15 T HA -0.072 4.280 4.350 0.003 0.000 0.268 15 T C 1.711 176.423 174.700 0.021 0.000 1.073 15 T CA 0.743 62.907 62.100 0.107 0.000 1.134 15 T CB 0.096 69.034 68.868 0.117 0.000 0.884 15 T HN 0.389 nan 8.240 nan 0.000 0.479 16 E N 1.044 121.181 120.200 -0.105 0.000 2.106 16 E HA -0.116 4.236 4.350 0.003 0.000 0.192 16 E C 2.313 178.681 176.600 -0.387 0.000 0.984 16 E CA 1.161 57.236 56.400 -0.542 0.000 0.806 16 E CB -0.120 29.453 29.700 -0.211 0.000 0.750 16 E HN 0.405 nan 8.360 nan 0.000 0.458 17 S N -0.188 115.413 115.700 -0.165 0.000 2.428 17 S HA -0.040 4.432 4.470 0.003 0.000 0.230 17 S C 1.867 176.391 174.600 -0.126 0.000 1.014 17 S CA 0.655 58.784 58.200 -0.118 0.000 0.957 17 S CB -0.247 62.921 63.200 -0.054 0.000 0.784 17 S HN 0.369 nan 8.310 nan 0.000 0.499 18 I N 1.404 121.904 120.570 -0.117 0.000 2.617 18 I HA 0.042 4.213 4.170 0.003 0.000 0.256 18 I C 2.731 178.666 176.117 -0.303 0.000 1.167 18 I CA 0.828 62.029 61.300 -0.165 0.000 1.469 18 I CB -0.392 37.544 38.000 -0.106 0.000 1.098 18 I HN 0.382 nan 8.210 nan 0.000 0.436 19 A N 0.503 123.157 122.820 -0.276 0.000 1.930 19 A HA -0.156 4.165 4.320 0.003 0.000 0.215 19 A C 2.265 179.715 177.584 -0.223 0.000 1.176 19 A CA 1.004 52.865 52.037 -0.293 0.000 0.632 19 A CB -0.377 18.445 19.000 -0.298 0.000 0.819 19 A HN 0.388 nan 8.150 nan 0.000 0.445 20 Q N -0.499 119.166 119.800 -0.225 0.000 2.084 20 Q HA -0.203 4.139 4.340 0.003 0.000 0.202 20 Q C 2.139 178.083 176.000 -0.094 0.000 0.978 20 Q CA 1.674 57.400 55.803 -0.128 0.000 0.844 20 Q CB -0.183 28.490 28.738 -0.108 0.000 0.898 20 Q HN 0.443 nan 8.270 nan 0.000 0.426 21 K N 1.286 121.620 120.400 -0.111 0.000 1.991 21 K HA -0.129 4.193 4.320 0.003 0.000 0.212 21 K C 1.834 178.384 176.600 -0.082 0.000 1.049 21 K CA 1.381 57.617 56.287 -0.086 0.000 0.932 21 K CB -0.593 31.854 32.500 -0.089 0.000 0.717 21 K HN 0.142 nan 8.250 nan 0.000 0.441 22 L N 0.656 121.801 121.223 -0.131 0.000 2.043 22 L HA -0.236 4.105 4.340 0.003 0.000 0.212 22 L C 2.613 179.453 176.870 -0.050 0.000 1.075 22 L CA 1.899 56.675 54.840 -0.106 0.000 0.752 22 L CB -0.555 41.378 42.059 -0.210 0.000 0.891 22 L HN 0.437 nan 8.230 nan 0.000 0.432 23 E N 0.323 120.494 120.200 -0.048 0.000 2.038 23 E HA -0.307 4.044 4.350 0.003 0.000 0.195 23 E C 2.117 178.720 176.600 0.006 0.000 1.000 23 E CA 1.689 58.087 56.400 -0.003 0.000 0.803 23 E CB -0.040 29.665 29.700 0.008 0.000 0.750 23 E HN 0.482 nan 8.360 nan 0.000 0.448 24 E N 0.334 120.529 120.200 -0.008 0.000 2.049 24 E HA -0.230 4.122 4.350 0.003 0.000 0.198 24 E C 2.344 178.946 176.600 0.004 0.000 1.007 24 E CA 1.418 57.817 56.400 -0.002 0.000 0.809 24 E CB -0.146 29.547 29.700 -0.012 0.000 0.749 24 E HN 0.325 nan 8.360 nan 0.000 0.450 25 L N 0.558 121.780 121.223 -0.000 0.000 2.056 25 L HA -0.154 4.187 4.340 0.003 0.000 0.207 25 L C 2.652 179.539 176.870 0.027 0.000 1.078 25 L CA 0.839 55.684 54.840 0.008 0.000 0.749 25 L CB -0.328 41.733 42.059 0.003 0.000 0.901 25 L HN 0.242 nan 8.230 nan 0.000 0.433 26 I N -0.067 120.526 120.570 0.039 0.000 2.394 26 I HA -0.226 3.946 4.170 0.003 0.000 0.251 26 I C 2.749 178.939 176.117 0.121 0.000 1.136 26 I CA 0.971 62.323 61.300 0.088 0.000 1.425 26 I CB -0.389 37.651 38.000 0.067 0.000 1.079 26 I HN 0.200 nan 8.210 nan 0.000 0.425 27 A N 0.778 123.640 122.820 0.071 0.000 1.930 27 A HA -0.043 4.278 4.320 0.003 0.000 0.217 27 A C 2.442 180.033 177.584 0.012 0.000 1.175 27 A CA 1.476 53.545 52.037 0.054 0.000 0.627 27 A CB -0.568 18.456 19.000 0.040 0.000 0.815 27 A HN 0.402 nan 8.150 nan 0.000 0.443 28 A N -0.672 122.153 122.820 0.009 0.000 2.209 28 A HA 0.273 4.595 4.320 0.003 0.000 0.212 28 A C 1.945 179.513 177.584 -0.026 0.000 1.158 28 A CA 1.253 53.284 52.037 -0.010 0.000 0.742 28 A CB -0.774 18.224 19.000 -0.004 0.000 0.790 28 A HN 0.685 nan 8.150 nan 0.000 0.472 29 G N -1.912 106.877 108.800 -0.019 0.000 3.042 29 G HA2 0.378 4.340 3.960 0.003 0.000 0.212 29 G HA3 0.378 4.340 3.960 0.003 0.000 0.212 29 G C 1.018 175.761 174.900 -0.262 0.000 1.166 29 G CA 0.434 45.501 45.100 -0.055 0.000 0.767 29 G HN 1.528 nan 8.290 nan 0.000 0.546 30 G N -0.415 108.241 108.800 -0.240 0.000 2.144 30 G HA2 -0.195 3.767 3.960 0.003 0.000 0.218 30 G HA3 -0.195 3.767 3.960 0.003 0.000 0.218 30 G C 0.028 174.705 174.900 -0.371 0.000 0.988 30 G CA -0.132 44.785 45.100 -0.304 0.000 0.659 30 G HN 0.588 nan 8.290 nan 0.000 0.522 31 H N 0.326 119.401 119.070 0.008 0.000 2.533 31 H HA 0.543 5.101 4.556 0.003 0.000 0.343 31 H C -0.275 175.067 175.328 0.023 0.000 1.160 31 H CA -0.496 55.561 56.048 0.015 0.000 1.218 31 H CB 1.380 31.153 29.762 0.017 0.000 1.566 31 H HN 0.312 nan 8.280 nan 0.000 0.522 32 E N 1.354 121.654 120.200 0.167 0.000 2.152 32 E HA 0.314 4.666 4.350 0.003 0.000 0.285 32 E C -0.479 176.204 176.600 0.137 0.000 1.043 32 E CA -0.345 56.123 56.400 0.113 0.000 0.839 32 E CB 0.984 30.731 29.700 0.078 0.000 1.069 32 E HN 0.184 nan 8.360 nan 0.000 0.399 33 V N 2.828 122.815 119.914 0.122 0.000 2.732 33 V HA 0.525 4.647 4.120 0.003 0.000 0.310 33 V C 0.116 176.291 176.094 0.135 0.000 1.053 33 V CA -0.769 61.605 62.300 0.124 0.000 0.957 33 V CB 2.249 34.125 31.823 0.088 0.000 1.018 33 V HN 0.639 nan 8.190 nan 0.000 0.452 34 T N 4.244 118.886 114.554 0.146 0.000 2.841 34 T HA 0.513 4.865 4.350 0.003 0.000 0.285 34 T C -0.974 173.779 174.700 0.088 0.000 0.991 34 T CA -0.294 61.889 62.100 0.138 0.000 0.966 34 T CB 1.242 70.251 68.868 0.235 0.000 0.962 34 T HN 0.310 nan 8.240 nan 0.000 0.438 35 L N 4.291 125.587 121.223 0.121 0.000 2.292 35 L HA 0.628 4.970 4.340 0.003 0.000 0.284 35 L C -0.811 176.164 176.870 0.175 0.000 1.065 35 L CA -0.610 54.350 54.840 0.200 0.000 0.806 35 L CB 0.946 43.142 42.059 0.230 0.000 1.175 35 L HN 0.560 nan 8.230 nan 0.000 0.431 36 L N 4.975 126.284 121.223 0.144 0.000 2.439 36 L HA 0.420 4.761 4.340 0.003 0.000 0.270 36 L C -0.623 175.972 176.870 -0.460 0.000 0.972 36 L CA -0.515 54.281 54.840 -0.074 0.000 0.836 36 L CB 1.720 43.723 42.059 -0.094 0.000 1.255 36 L HN 0.615 nan 8.230 nan 0.000 0.404 37 N N 2.627 121.017 118.700 -0.516 0.000 2.497 37 N HA 0.116 4.858 4.740 0.003 0.000 0.268 37 N C 0.737 175.991 175.510 -0.426 0.000 1.171 37 N CA 0.547 53.123 53.050 -0.790 0.000 0.948 37 N CB 2.083 40.351 38.487 -0.366 0.000 1.069 37 N HN 0.803 nan 8.380 nan 0.000 0.460 38 A N 3.508 126.099 122.820 -0.381 0.000 2.125 38 A HA -0.043 4.278 4.320 0.003 0.000 0.219 38 A C 1.826 179.346 177.584 -0.105 0.000 1.156 38 A CA 1.592 53.538 52.037 -0.152 0.000 0.671 38 A CB -0.283 18.720 19.000 0.004 0.000 0.794 38 A HN 0.743 nan 8.150 nan 0.000 0.459 39 A N -1.009 121.745 122.820 -0.109 0.000 2.169 39 A HA 0.063 4.385 4.320 0.003 0.000 0.212 39 A C 1.192 178.738 177.584 -0.064 0.000 1.153 39 A CA 1.143 53.141 52.037 -0.065 0.000 0.756 39 A CB -0.016 18.957 19.000 -0.045 0.000 0.813 39 A HN 0.341 nan 8.150 nan 0.000 0.471 40 D N -0.313 120.036 120.400 -0.086 0.000 2.395 40 D HA 0.370 5.011 4.640 0.003 0.000 0.213 40 D C 0.390 176.653 176.300 -0.061 0.000 1.110 40 D CA 0.419 54.381 54.000 -0.063 0.000 0.835 40 D CB 0.557 41.322 40.800 -0.059 0.000 0.965 40 D HN 0.372 nan 8.370 nan 0.000 0.505 41 A N 0.168 122.943 122.820 -0.074 0.000 2.303 41 A HA 0.611 4.932 4.320 0.003 0.000 0.317 41 A C 0.115 177.671 177.584 -0.048 0.000 1.149 41 A CA -0.341 51.656 52.037 -0.066 0.000 0.822 41 A CB 0.978 19.926 19.000 -0.086 0.000 1.131 41 A HN -0.046 nan 8.150 nan 0.000 0.493 42 S N 1.016 116.694 115.700 -0.036 0.000 2.566 42 S HA 0.462 4.934 4.470 0.003 0.000 0.324 42 S C 1.204 175.786 174.600 -0.029 0.000 1.081 42 S CA -0.035 58.148 58.200 -0.028 0.000 1.105 42 S CB 1.443 64.632 63.200 -0.018 0.000 0.981 42 S HN 1.131 nan 8.310 nan 0.000 0.464 43 A N 2.655 125.455 122.820 -0.034 0.000 1.884 43 A HA -0.138 4.184 4.320 0.003 0.000 0.219 43 A C 1.163 178.729 177.584 -0.030 0.000 1.197 43 A CA 1.390 53.405 52.037 -0.036 0.000 0.637 43 A CB -0.625 18.355 19.000 -0.034 0.000 0.827 43 A HN 0.721 nan 8.150 nan 0.000 0.450 44 E N 0.929 121.116 120.200 -0.023 0.000 2.757 44 E HA -0.001 4.351 4.350 0.003 0.000 0.238 44 E C -0.183 176.411 176.600 -0.010 0.000 1.057 44 E CA 0.785 57.175 56.400 -0.017 0.000 0.952 44 E CB -0.833 28.859 29.700 -0.013 0.000 0.934 44 E HN 0.418 nan 8.360 nan 0.000 0.518 45 N N 2.345 121.039 118.700 -0.009 0.000 2.776 45 N HA -0.244 4.498 4.740 0.003 0.000 0.250 45 N C 0.432 175.953 175.510 0.020 0.000 1.112 45 N CA 0.879 53.931 53.050 0.003 0.000 0.733 45 N CB -1.632 36.858 38.487 0.005 0.000 1.097 45 N HN 0.484 nan 8.380 nan 0.000 0.558 46 L N -0.293 120.933 121.223 0.005 0.000 2.079 46 L HA -0.003 4.338 4.340 0.003 0.000 0.210 46 L C 1.913 178.821 176.870 0.063 0.000 1.081 46 L CA 2.468 57.315 54.840 0.012 0.000 0.752 46 L CB -0.355 41.681 42.059 -0.037 0.000 0.896 46 L HN 0.385 nan 8.230 nan 0.000 0.433 47 A N -1.880 120.972 122.820 0.053 0.000 2.278 47 A HA 0.057 4.379 4.320 0.003 0.000 0.212 47 A C 0.372 178.077 177.584 0.202 0.000 1.213 47 A CA -0.196 51.914 52.037 0.122 0.000 0.840 47 A CB -0.786 18.235 19.000 0.034 0.000 0.866 47 A HN 0.382 nan 8.150 nan 0.000 0.489 48 D N 0.241 120.720 120.400 0.132 0.000 2.451 48 D HA 0.374 5.016 4.640 0.003 0.000 0.254 48 D C 1.350 177.646 176.300 -0.007 0.000 1.204 48 D CA 1.928 55.962 54.000 0.057 0.000 0.896 48 D CB 0.238 41.053 40.800 0.025 0.000 1.136 48 D HN 0.431 nan 8.370 nan 0.000 0.499 49 G N 2.253 111.021 108.800 -0.054 0.000 2.213 49 G HA2 -0.280 3.681 3.960 0.003 0.000 0.236 49 G HA3 -0.280 3.681 3.960 0.003 0.000 0.236 49 G C -0.038 174.713 174.900 -0.248 0.000 0.991 49 G CA -0.407 44.584 45.100 -0.182 0.000 0.629 49 G HN 0.483 nan 8.290 nan 0.000 0.517 50 Y N 1.802 122.087 120.300 -0.025 0.000 2.327 50 Y HA 0.389 4.941 4.550 0.003 0.000 0.336 50 Y C 1.389 177.269 175.900 -0.033 0.000 1.035 50 Y CA -0.377 57.704 58.100 -0.031 0.000 1.165 50 Y CB 1.060 39.493 38.460 -0.045 0.000 1.181 50 Y HN 0.031 nan 8.280 nan 0.000 0.494 51 D N 2.465 122.929 120.400 0.106 0.000 2.178 51 D HA -0.044 4.598 4.640 0.003 0.000 0.201 51 D C 0.300 176.623 176.300 0.038 0.000 0.980 51 D CA 1.204 55.230 54.000 0.044 0.000 0.842 51 D CB 0.342 41.145 40.800 0.007 0.000 0.948 51 D HN 0.538 nan 8.370 nan 0.000 0.472 52 A N -0.248 122.604 122.820 0.052 0.000 2.589 52 A HA 0.519 4.841 4.320 0.003 0.000 0.296 52 A C -1.357 176.198 177.584 -0.049 0.000 1.062 52 A CA -0.571 51.467 52.037 0.002 0.000 0.686 52 A CB 1.980 20.960 19.000 -0.033 0.000 1.282 52 A HN -0.105 nan 8.150 nan 0.000 0.404 53 V N 2.529 122.384 119.914 -0.100 0.000 2.483 53 V HA 0.421 4.543 4.120 0.003 0.000 0.297 53 V C -0.577 175.352 176.094 -0.275 0.000 1.027 53 V CA -0.300 61.827 62.300 -0.289 0.000 0.855 53 V CB 1.407 32.959 31.823 -0.452 0.000 0.995 53 V HN 0.739 nan 8.190 nan 0.000 0.424 54 L N 5.108 126.216 121.223 -0.192 0.000 2.275 54 L HA 0.595 4.937 4.340 0.003 0.000 0.288 54 L C -0.924 175.965 176.870 0.032 0.000 1.046 54 L CA -0.173 54.732 54.840 0.109 0.000 0.805 54 L CB 1.047 43.306 42.059 0.334 0.000 1.193 54 L HN 0.457 nan 8.230 nan 0.000 0.426 55 F N 0.915 121.066 119.950 0.334 0.000 2.427 55 F HA 0.565 5.094 4.527 0.003 0.000 0.346 55 F C 0.865 176.434 175.800 -0.385 0.000 1.120 55 F CA -0.555 57.582 58.000 0.228 0.000 1.033 55 F CB 1.957 41.219 39.000 0.438 0.000 1.126 55 F HN 0.426 nan 8.300 nan 0.000 0.462 56 G N 1.695 110.244 108.800 -0.418 0.000 2.416 56 G HA2 0.503 4.465 3.960 0.003 0.000 0.324 56 G HA3 0.503 4.465 3.960 0.003 0.000 0.324 56 G C -1.865 172.635 174.900 -0.666 0.000 1.194 56 G CA -0.573 43.768 45.100 -1.266 0.000 0.922 56 G HN 0.822 nan 8.290 nan 0.000 0.467 57 C N 3.206 122.036 119.300 -0.784 0.000 2.727 57 C HA 0.701 5.162 4.460 0.003 0.000 0.369 57 C C 0.437 175.171 174.990 -0.427 0.000 1.067 57 C CA -0.738 57.837 59.018 -0.737 0.000 1.273 57 C CB 0.060 26.968 27.740 -1.386 0.000 1.778 57 C HN 0.998 nan 8.230 nan 0.000 0.467 58 S N 4.463 120.052 115.700 -0.186 0.000 2.617 58 S HA 0.761 5.233 4.470 0.003 0.000 0.269 58 S C 0.116 174.585 174.600 -0.219 0.000 1.292 58 S CA -0.130 57.967 58.200 -0.171 0.000 1.010 58 S CB 1.467 64.667 63.200 0.000 0.000 0.944 58 S HN 1.618 nan 8.310 nan 0.000 0.536 59 A N 1.390 123.927 122.820 -0.471 0.000 2.301 59 A HA 0.611 4.932 4.320 0.003 0.000 0.298 59 A C -1.139 175.979 177.584 -0.776 0.000 1.185 59 A CA -0.819 50.940 52.037 -0.463 0.000 0.830 59 A CB -0.158 18.590 19.000 -0.420 0.000 1.112 59 A HN 0.871 nan 8.150 nan 0.000 0.508 60 W N 2.065 123.246 121.300 -0.198 0.000 2.538 60 W HA 0.452 5.114 4.660 0.003 0.000 0.291 60 W C 1.019 177.437 176.519 -0.168 0.000 1.020 60 W CA -0.239 56.991 57.345 -0.191 0.000 1.375 60 W CB 1.305 30.686 29.460 -0.130 0.000 1.247 60 W HN 0.880 nan 8.180 nan 0.000 0.377 61 G N 1.519 110.268 108.800 -0.086 0.000 2.471 61 G HA2 -0.146 3.815 3.960 0.003 0.000 0.219 61 G HA3 -0.146 3.815 3.960 0.003 0.000 0.219 61 G C 1.068 175.985 174.900 0.028 0.000 1.125 61 G CA 0.874 45.953 45.100 -0.035 0.000 0.775 61 G HN 0.204 nan 8.290 nan 0.000 0.548 62 M N 0.084 119.714 119.600 0.050 0.000 2.261 62 M HA 0.270 4.752 4.480 0.003 0.000 0.205 62 M C 1.979 178.308 176.300 0.048 0.000 0.957 62 M CA -0.132 55.203 55.300 0.060 0.000 1.790 62 M CB -1.114 31.530 32.600 0.075 0.000 1.078 62 M HN 0.156 nan 8.290 nan 0.000 0.868 63 E N 0.332 120.555 120.200 0.038 0.000 2.271 63 E HA -0.250 4.102 4.350 0.003 0.000 0.209 63 E C -0.131 176.472 176.600 0.006 0.000 1.046 63 E CA 1.669 58.079 56.400 0.015 0.000 0.840 63 E CB -0.240 29.460 29.700 0.001 0.000 0.738 63 E HN 0.441 nan 8.360 nan 0.000 0.470 64 D N 0.024 120.431 120.400 0.011 0.000 3.060 64 D HA 0.137 4.779 4.640 0.003 0.000 0.245 64 D C -0.005 176.297 176.300 0.003 0.000 1.274 64 D CA 0.035 54.030 54.000 -0.007 0.000 0.864 64 D CB -0.277 40.499 40.800 -0.040 0.000 1.073 64 D HN 0.124 nan 8.370 nan 0.000 0.473 65 L N -0.046 121.178 121.223 0.001 0.000 3.851 65 L HA -0.353 3.989 4.340 0.003 0.000 0.438 65 L C 0.868 177.725 176.870 -0.021 0.000 1.171 65 L CA 0.235 55.070 54.840 -0.008 0.000 0.895 65 L CB -1.845 40.209 42.059 -0.007 0.000 1.800 65 L HN 0.271 nan 8.230 nan 0.000 0.960 66 E N -2.199 117.997 120.200 -0.006 0.000 3.562 66 E HA -0.261 4.091 4.350 0.003 0.000 0.298 66 E C 0.552 177.130 176.600 -0.037 0.000 0.830 66 E CA 2.009 58.398 56.400 -0.019 0.000 1.013 66 E CB -0.197 29.467 29.700 -0.059 0.000 1.510 66 E HN 0.687 nan 8.360 nan 0.000 0.463 67 M N -0.423 119.163 119.600 -0.024 0.000 2.811 67 M HA 0.268 4.750 4.480 0.003 0.000 0.303 67 M C 0.044 176.397 176.300 0.087 0.000 1.227 67 M CA -0.754 54.530 55.300 -0.026 0.000 0.874 67 M CB 1.516 34.070 32.600 -0.076 0.000 1.681 67 M HN -0.105 nan 8.290 nan 0.000 0.500 68 Q N 1.450 121.324 119.800 0.124 0.000 2.304 68 Q HA 0.016 4.357 4.340 0.003 0.000 0.260 68 Q C -0.151 175.870 176.000 0.035 0.000 0.965 68 Q CA 0.240 56.107 55.803 0.107 0.000 0.898 68 Q CB 1.106 29.959 28.738 0.192 0.000 1.196 68 Q HN 0.628 nan 8.270 nan 0.000 0.402 69 D N 3.047 123.389 120.400 -0.096 0.000 2.723 69 D HA -0.268 4.374 4.640 0.003 0.000 0.208 69 D C 0.814 177.116 176.300 0.004 0.000 1.050 69 D CA 2.271 56.227 54.000 -0.072 0.000 0.893 69 D CB 0.229 40.950 40.800 -0.132 0.000 1.062 69 D HN 0.656 nan 8.370 nan 0.000 0.478 70 D N -1.146 119.266 120.400 0.021 0.000 2.219 70 D HA -0.116 4.526 4.640 0.003 0.000 0.205 70 D C 2.036 178.381 176.300 0.075 0.000 0.970 70 D CA 0.268 54.286 54.000 0.030 0.000 0.851 70 D CB -0.368 40.441 40.800 0.015 0.000 0.943 70 D HN 0.278 nan 8.370 nan 0.000 0.488 71 F N 1.127 121.082 119.950 0.007 0.000 2.234 71 F HA -0.077 4.452 4.527 0.003 0.000 0.296 71 F C 2.074 177.912 175.800 0.063 0.000 1.089 71 F CA 0.277 58.305 58.000 0.047 0.000 1.343 71 F CB 0.011 39.029 39.000 0.032 0.000 1.040 71 F HN -0.163 nan 8.300 nan 0.000 0.498 72 L N 0.118 121.475 121.223 0.223 0.000 2.043 72 L HA -0.228 4.113 4.340 0.003 0.000 0.212 72 L C 2.330 179.249 176.870 0.082 0.000 1.075 72 L CA 2.109 57.036 54.840 0.146 0.000 0.752 72 L CB -1.244 40.861 42.059 0.077 0.000 0.891 72 L HN 0.092 nan 8.230 nan 0.000 0.432 73 S N -0.662 115.056 115.700 0.030 0.000 2.382 73 S HA -0.161 4.311 4.470 0.003 0.000 0.228 73 S C 1.783 176.369 174.600 -0.023 0.000 1.027 73 S CA 1.421 59.621 58.200 -0.000 0.000 0.991 73 S CB -0.506 62.685 63.200 -0.014 0.000 0.823 73 S HN 0.451 nan 8.310 nan 0.000 0.469 74 L N 0.816 121.993 121.223 -0.077 0.000 2.007 74 L HA 0.173 4.514 4.340 0.003 0.000 0.205 74 L C 1.958 178.823 176.870 -0.009 0.000 1.073 74 L CA 1.519 56.294 54.840 -0.108 0.000 0.744 74 L CB -0.907 40.983 42.059 -0.280 0.000 0.898 74 L HN 0.259 nan 8.230 nan 0.000 0.435 75 F N 0.935 120.731 119.950 -0.257 0.000 2.192 75 F HA -0.259 4.270 4.527 0.003 0.000 0.301 75 F C 2.264 177.949 175.800 -0.192 0.000 1.079 75 F CA 1.978 59.782 58.000 -0.326 0.000 1.303 75 F CB -0.202 38.588 39.000 -0.350 0.000 1.024 75 F HN 0.291 nan 8.300 nan 0.000 0.494 76 E N -0.437 119.748 120.200 -0.025 0.000 2.409 76 E HA -0.151 4.201 4.350 0.003 0.000 0.198 76 E C 0.914 177.460 176.600 -0.090 0.000 1.024 76 E CA 0.868 57.227 56.400 -0.069 0.000 0.861 76 E CB -0.138 29.565 29.700 0.005 0.000 0.788 76 E HN 0.595 nan 8.360 nan 0.000 0.521 77 E N -0.560 119.610 120.200 -0.051 0.000 2.789 77 E HA 0.056 4.408 4.350 0.003 0.000 0.208 77 E C 0.314 176.923 176.600 0.015 0.000 0.988 77 E CA -0.327 56.057 56.400 -0.026 0.000 1.092 77 E CB 0.280 29.967 29.700 -0.021 0.000 1.066 77 E HN 0.096 nan 8.360 nan 0.000 0.465 78 F N 2.694 122.464 119.950 -0.300 0.000 2.154 78 F HA -0.229 4.300 4.527 0.003 0.000 0.301 78 F C 2.163 177.855 175.800 -0.180 0.000 1.087 78 F CA 1.910 59.729 58.000 -0.302 0.000 1.274 78 F CB -0.091 38.598 39.000 -0.519 0.000 1.009 78 F HN 0.218 nan 8.300 nan 0.000 0.485 79 D N -0.652 119.746 120.400 -0.003 0.000 2.371 79 D HA -0.133 4.508 4.640 0.003 0.000 0.221 79 D C 1.614 177.894 176.300 -0.034 0.000 0.986 79 D CA 0.664 54.648 54.000 -0.027 0.000 0.899 79 D CB -0.584 40.198 40.800 -0.031 0.000 0.902 79 D HN 0.279 nan 8.370 nan 0.000 0.530 80 R N -0.186 120.291 120.500 -0.039 0.000 2.334 80 R HA 0.325 4.667 4.340 0.003 0.000 0.216 80 R C 1.840 178.115 176.300 -0.042 0.000 0.905 80 R CA -0.129 55.950 56.100 -0.034 0.000 1.064 80 R CB 0.339 30.622 30.300 -0.029 0.000 1.046 80 R HN 0.271 nan 8.270 nan 0.000 0.508 81 I N 0.117 120.645 120.570 -0.070 0.000 2.617 81 I HA -0.006 4.166 4.170 0.003 0.000 0.256 81 I C 1.018 177.107 176.117 -0.046 0.000 1.167 81 I CA 0.925 62.177 61.300 -0.080 0.000 1.469 81 I CB 0.010 37.910 38.000 -0.167 0.000 1.098 81 I HN 0.354 nan 8.210 nan 0.000 0.436 82 G N 1.244 110.020 108.800 -0.040 0.000 2.203 82 G HA2 -0.221 3.741 3.960 0.003 0.000 0.231 82 G HA3 -0.221 3.741 3.960 0.003 0.000 0.231 82 G C 0.549 175.444 174.900 -0.010 0.000 1.058 82 G CA -0.190 44.900 45.100 -0.016 0.000 0.781 82 G HN 0.311 nan 8.290 nan 0.000 0.496 83 L N -0.088 121.120 121.223 -0.024 0.000 2.552 83 L HA 0.311 4.653 4.340 0.003 0.000 0.227 83 L C 2.100 178.980 176.870 0.016 0.000 1.146 83 L CA 0.596 55.433 54.840 -0.004 0.000 0.858 83 L CB -0.171 41.872 42.059 -0.027 0.000 0.969 83 L HN 0.585 nan 8.230 nan 0.000 0.451 84 A N 0.567 123.393 122.820 0.010 0.000 2.524 84 A HA 0.373 4.694 4.320 0.003 0.000 0.250 84 A C 1.449 179.044 177.584 0.018 0.000 1.078 84 A CA 0.557 52.603 52.037 0.015 0.000 0.761 84 A CB -0.383 18.622 19.000 0.009 0.000 1.012 84 A HN 0.545 nan 8.150 nan 0.000 0.500 85 G N 2.358 111.172 108.800 0.022 0.000 2.249 85 G HA2 -0.247 3.714 3.960 0.003 0.000 0.273 85 G HA3 -0.247 3.714 3.960 0.003 0.000 0.273 85 G C 0.235 175.149 174.900 0.024 0.000 1.036 85 G CA 0.860 45.973 45.100 0.021 0.000 0.824 85 G HN 0.970 nan 8.290 nan 0.000 0.504 86 R N -0.739 119.780 120.500 0.032 0.000 2.832 86 R HA 0.534 4.876 4.340 0.003 0.000 0.271 86 R C 0.038 176.363 176.300 0.042 0.000 0.996 86 R CA -0.980 55.142 56.100 0.035 0.000 0.977 86 R CB 1.336 31.660 30.300 0.039 0.000 1.168 86 R HN 0.167 nan 8.270 nan 0.000 0.482 87 K N 1.193 121.612 120.400 0.032 0.000 2.276 87 K HA 0.343 4.665 4.320 0.003 0.000 0.283 87 K C -0.730 175.902 176.600 0.053 0.000 1.044 87 K CA -0.258 56.048 56.287 0.031 0.000 0.944 87 K CB 1.266 33.766 32.500 0.001 0.000 1.012 87 K HN 0.134 nan 8.250 nan 0.000 0.472 88 V N 1.343 121.313 119.914 0.094 0.000 2.962 88 V HA 0.832 4.954 4.120 0.003 0.000 0.313 88 V C -0.968 175.248 176.094 0.202 0.000 1.099 88 V CA -0.747 61.657 62.300 0.174 0.000 0.971 88 V CB 1.994 33.979 31.823 0.269 0.000 1.028 88 V HN 0.956 nan 8.190 nan 0.000 0.430 89 A N 2.076 125.082 122.820 0.310 0.000 2.601 89 A HA 1.012 5.334 4.320 0.003 0.000 0.291 89 A C -1.172 176.763 177.584 0.586 0.000 1.075 89 A CA -0.072 52.203 52.037 0.397 0.000 0.671 89 A CB 1.768 20.932 19.000 0.273 0.000 1.277 89 A HN 1.883 nan 8.150 nan 0.000 0.417 90 A N 0.211 123.385 122.820 0.590 0.000 2.414 90 A HA 0.958 5.280 4.320 0.003 0.000 0.306 90 A C -0.802 176.878 177.584 0.160 0.000 1.054 90 A CA -0.418 51.836 52.037 0.362 0.000 0.724 90 A CB 0.739 19.856 19.000 0.196 0.000 1.267 90 A HN 2.014 nan 8.150 nan 0.000 0.418 91 F N -0.757 119.071 119.950 -0.202 0.000 2.675 91 F HA 0.983 5.512 4.527 0.003 0.000 0.324 91 F C -0.201 175.427 175.800 -0.288 0.000 1.106 91 F CA -1.009 56.721 58.000 -0.452 0.000 0.970 91 F CB 1.428 39.980 39.000 -0.748 0.000 1.385 91 F HN 1.223 nan 8.300 nan 0.000 0.489 92 A N 0.521 123.224 122.820 -0.195 0.000 2.597 92 A HA 0.647 4.969 4.320 0.003 0.000 0.292 92 A C -1.612 175.861 177.584 -0.184 0.000 1.057 92 A CA -0.374 51.495 52.037 -0.280 0.000 0.674 92 A CB 1.100 19.865 19.000 -0.391 0.000 1.278 92 A HN 1.197 nan 8.150 nan 0.000 0.416 93 S N -0.416 115.180 115.700 -0.174 0.000 2.501 93 S HA 0.867 5.339 4.470 0.003 0.000 0.301 93 S C 0.166 174.610 174.600 -0.259 0.000 1.096 93 S CA 0.422 58.530 58.200 -0.153 0.000 1.063 93 S CB 1.297 64.460 63.200 -0.061 0.000 1.042 93 S HN 2.259 nan 8.310 nan 0.000 0.494 94 G N 1.893 110.566 108.800 -0.213 0.000 2.634 94 G HA2 0.458 4.420 3.960 0.003 0.000 0.309 94 G HA3 0.458 4.420 3.960 0.003 0.000 0.309 94 G C -2.174 172.800 174.900 0.123 0.000 1.299 94 G CA -0.460 44.508 45.100 -0.219 0.000 0.798 94 G HN 0.596 nan 8.290 nan 0.000 0.490 95 D N -0.493 120.054 120.400 0.245 0.000 2.593 95 D HA 0.293 4.935 4.640 0.003 0.000 0.251 95 D C 0.995 177.521 176.300 0.376 0.000 1.140 95 D CA -0.472 53.719 54.000 0.318 0.000 0.855 95 D CB 2.226 43.195 40.800 0.282 0.000 1.267 95 D HN 0.238 nan 8.370 nan 0.000 0.532 96 Q N 1.891 121.716 119.800 0.041 0.000 2.226 96 Q HA -0.131 4.211 4.340 0.003 0.000 0.204 96 Q C 0.747 176.691 176.000 -0.094 0.000 0.975 96 Q CA 0.993 56.645 55.803 -0.251 0.000 0.866 96 Q CB 0.329 28.805 28.738 -0.436 0.000 0.915 96 Q HN 0.652 nan 8.270 nan 0.000 0.440 97 E N -0.370 119.781 120.200 -0.081 0.000 2.516 97 E HA -0.073 4.279 4.350 0.003 0.000 0.199 97 E C -0.366 176.053 176.600 -0.301 0.000 1.069 97 E CA 0.161 56.442 56.400 -0.198 0.000 0.876 97 E CB 0.129 29.679 29.700 -0.251 0.000 0.843 97 E HN 0.290 nan 8.360 nan 0.000 0.530 98 Y N 0.257 120.535 120.300 -0.037 0.000 2.453 98 Y HA 0.072 4.624 4.550 0.003 0.000 0.326 98 Y C 1.610 177.462 175.900 -0.081 0.000 1.186 98 Y CA -0.505 57.566 58.100 -0.048 0.000 1.200 98 Y CB 0.888 39.331 38.460 -0.028 0.000 1.247 98 Y HN -0.162 nan 8.280 nan 0.000 0.482 99 E N 0.419 120.617 120.200 -0.004 0.000 2.077 99 E HA -0.184 4.168 4.350 0.003 0.000 0.193 99 E C -0.581 175.858 176.600 -0.268 0.000 0.989 99 E CA 1.103 57.353 56.400 -0.249 0.000 0.800 99 E CB 0.009 29.409 29.700 -0.501 0.000 0.746 99 E HN 0.703 nan 8.360 nan 0.000 0.452 100 H N -0.942 118.195 119.070 0.113 0.000 2.638 100 H HA 0.206 4.763 4.556 0.003 0.000 0.303 100 H C -1.304 174.088 175.328 0.107 0.000 1.034 100 H CA -0.871 55.225 56.048 0.080 0.000 1.225 100 H CB 0.663 30.435 29.762 0.018 0.000 1.394 100 H HN 0.033 nan 8.280 nan 0.000 0.477 101 F N 3.217 123.207 119.950 0.067 0.000 2.404 101 F HA 0.203 4.732 4.527 0.003 0.000 0.358 101 F C 0.200 175.980 175.800 -0.033 0.000 1.120 101 F CA -0.927 57.075 58.000 0.003 0.000 1.144 101 F CB 0.105 39.105 39.000 0.001 0.000 1.133 101 F HN 0.804 nan 8.300 nan 0.000 0.495 102 C N 4.639 123.609 119.300 -0.549 0.000 4.028 102 C HA -0.193 4.269 4.460 0.003 0.000 0.300 102 C C 2.017 176.817 174.990 -0.317 0.000 1.399 102 C CA 0.651 59.335 59.018 -0.556 0.000 2.051 102 C CB -2.470 24.777 27.740 -0.822 0.000 1.318 102 C HN 1.167 nan 8.230 nan 0.000 0.696 103 G N -0.158 108.511 108.800 -0.217 0.000 2.509 103 G HA2 0.130 4.092 3.960 0.003 0.000 0.218 103 G HA3 0.130 4.092 3.960 0.003 0.000 0.218 103 G C 1.481 176.240 174.900 -0.237 0.000 1.124 103 G CA 0.813 45.806 45.100 -0.178 0.000 0.776 103 G HN 1.105 nan 8.290 nan 0.000 0.547 104 A N 0.073 122.710 122.820 -0.305 0.000 2.067 104 A HA 0.174 4.496 4.320 0.003 0.000 0.219 104 A C 2.494 179.876 177.584 -0.337 0.000 1.158 104 A CA 1.376 53.176 52.037 -0.394 0.000 0.661 104 A CB -0.222 18.486 19.000 -0.486 0.000 0.801 104 A HN 0.226 nan 8.150 nan 0.000 0.452 105 V N 1.160 120.918 119.914 -0.259 0.000 2.244 105 V HA -0.137 3.985 4.120 0.003 0.000 0.244 105 V C -0.025 176.023 176.094 -0.077 0.000 1.042 105 V CA 2.327 64.530 62.300 -0.162 0.000 1.006 105 V CB -1.470 30.270 31.823 -0.139 0.000 0.641 105 V HN 0.425 nan 8.190 nan 0.000 0.446 106 P HA -0.180 nan 4.420 nan 0.000 0.215 106 P C 1.683 178.961 177.300 -0.036 0.000 1.153 106 P CA 2.267 65.349 63.100 -0.030 0.000 0.853 106 P CB -0.142 31.537 31.700 -0.035 0.000 0.788 107 A N 0.205 122.958 122.820 -0.111 0.000 1.903 107 A HA -0.211 4.111 4.320 0.003 0.000 0.219 107 A C 2.405 179.988 177.584 -0.001 0.000 1.191 107 A CA 1.941 53.901 52.037 -0.128 0.000 0.638 107 A CB -1.670 17.105 19.000 -0.376 0.000 0.823 107 A HN 0.147 nan 8.150 nan 0.000 0.451 108 I N -0.846 119.697 120.570 -0.045 0.000 2.202 108 I HA -0.236 3.936 4.170 0.003 0.000 0.242 108 I C 2.566 178.810 176.117 0.211 0.000 1.091 108 I CA 1.588 62.974 61.300 0.142 0.000 1.368 108 I CB -0.478 37.587 38.000 0.109 0.000 1.058 108 I HN 0.431 nan 8.210 nan 0.000 0.410 109 E N 0.788 121.079 120.200 0.151 0.000 2.038 109 E HA -0.262 4.089 4.350 0.003 0.000 0.195 109 E C 2.057 178.738 176.600 0.135 0.000 1.000 109 E CA 1.510 58.006 56.400 0.160 0.000 0.803 109 E CB -0.140 29.635 29.700 0.124 0.000 0.750 109 E HN 0.493 nan 8.360 nan 0.000 0.448 110 E N 0.426 120.686 120.200 0.099 0.000 2.048 110 E HA -0.269 4.083 4.350 0.003 0.000 0.202 110 E C 2.218 178.872 176.600 0.089 0.000 1.021 110 E CA 1.254 57.702 56.400 0.080 0.000 0.825 110 E CB -0.103 29.631 29.700 0.058 0.000 0.756 110 E HN -0.047 nan 8.360 nan 0.000 0.454 111 R N 0.690 121.254 120.500 0.107 0.000 2.070 111 R HA -0.074 4.268 4.340 0.003 0.000 0.233 111 R C 2.092 178.476 176.300 0.140 0.000 1.137 111 R CA 1.735 57.867 56.100 0.054 0.000 0.945 111 R CB -0.978 29.218 30.300 -0.173 0.000 0.845 111 R HN 0.220 nan 8.270 nan 0.000 0.430 112 A N 0.589 123.561 122.820 0.254 0.000 1.908 112 A HA -0.224 4.098 4.320 0.003 0.000 0.218 112 A C 2.155 179.818 177.584 0.131 0.000 1.181 112 A CA 1.929 54.099 52.037 0.220 0.000 0.627 112 A CB -0.558 18.599 19.000 0.261 0.000 0.818 112 A HN 0.394 nan 8.150 nan 0.000 0.445 113 K N -0.224 120.247 120.400 0.119 0.000 2.097 113 K HA -0.166 4.156 4.320 0.003 0.000 0.206 113 K C 1.762 178.399 176.600 0.060 0.000 1.049 113 K CA 1.594 57.932 56.287 0.084 0.000 0.933 113 K CB -0.161 32.386 32.500 0.078 0.000 0.717 113 K HN 0.629 nan 8.250 nan 0.000 0.442 114 E N 0.243 120.476 120.200 0.055 0.000 2.338 114 E HA -0.124 4.228 4.350 0.003 0.000 0.197 114 E C 1.168 177.786 176.600 0.029 0.000 1.007 114 E CA 0.637 57.058 56.400 0.035 0.000 0.849 114 E CB 0.108 29.822 29.700 0.024 0.000 0.774 114 E HN 0.308 nan 8.360 nan 0.000 0.506 115 L N -0.494 120.753 121.223 0.040 0.000 2.653 115 L HA 0.254 4.596 4.340 0.003 0.000 0.231 115 L C 1.137 178.023 176.870 0.026 0.000 1.153 115 L CA 0.113 54.970 54.840 0.028 0.000 0.933 115 L CB 0.362 42.439 42.059 0.030 0.000 1.175 115 L HN 0.251 nan 8.230 nan 0.000 0.473 116 G N -0.080 108.739 108.800 0.032 0.000 2.176 116 G HA2 -0.259 3.703 3.960 0.003 0.000 0.253 116 G HA3 -0.259 3.703 3.960 0.003 0.000 0.253 116 G C 0.387 175.309 174.900 0.037 0.000 0.979 116 G CA 0.020 45.137 45.100 0.029 0.000 0.641 116 G HN 0.489 nan 8.290 nan 0.000 0.530 117 A N -0.245 122.605 122.820 0.051 0.000 2.304 117 A HA 0.771 5.092 4.320 0.003 0.000 0.271 117 A C 0.530 178.154 177.584 0.066 0.000 1.091 117 A CA 0.873 52.948 52.037 0.063 0.000 0.812 117 A CB 0.636 19.689 19.000 0.090 0.000 1.056 117 A HN 0.761 nan 8.150 nan 0.000 0.489 118 T N 2.642 117.234 114.554 0.064 0.000 2.758 118 T HA 0.403 4.755 4.350 0.003 0.000 0.285 118 T C -0.074 174.669 174.700 0.071 0.000 0.981 118 T CA -0.250 61.885 62.100 0.057 0.000 0.965 118 T CB 0.516 69.407 68.868 0.038 0.000 0.927 118 T HN 0.369 nan 8.240 nan 0.000 0.448 119 I N 5.312 125.927 120.570 0.076 0.000 2.347 119 I HA 0.147 4.318 4.170 0.003 0.000 0.294 119 I C 1.488 177.638 176.117 0.055 0.000 1.090 119 I CA -0.318 61.036 61.300 0.089 0.000 1.314 119 I CB -0.038 38.021 38.000 0.099 0.000 1.423 119 I HN 0.736 nan 8.210 nan 0.000 0.503 120 I N 2.690 123.282 120.570 0.037 0.000 3.645 120 I HA 0.464 4.636 4.170 0.003 0.000 0.300 120 I C 0.785 176.873 176.117 -0.047 0.000 1.260 120 I CA 0.134 61.428 61.300 -0.009 0.000 1.365 120 I CB 0.313 38.294 38.000 -0.032 0.000 1.077 120 I HN 0.455 nan 8.210 nan 0.000 0.439 121 A N 1.079 123.872 122.820 -0.045 0.000 2.539 121 A HA 0.514 4.835 4.320 0.003 0.000 0.296 121 A C -0.793 176.827 177.584 0.059 0.000 1.073 121 A CA -0.562 51.418 52.037 -0.095 0.000 0.700 121 A CB 1.145 19.892 19.000 -0.422 0.000 1.296 121 A HN 0.305 nan 8.150 nan 0.000 0.405 122 E N 1.106 121.365 120.200 0.098 0.000 2.373 122 E HA 0.379 4.731 4.350 0.003 0.000 0.267 122 E C 0.742 177.548 176.600 0.343 0.000 1.032 122 E CA 0.036 56.542 56.400 0.177 0.000 0.889 122 E CB 0.667 30.449 29.700 0.135 0.000 0.984 122 E HN 0.907 nan 8.360 nan 0.000 0.425 123 G N 3.563 112.527 108.800 0.274 0.000 2.265 123 G HA2 0.097 4.059 3.960 0.003 0.000 0.240 123 G HA3 0.097 4.059 3.960 0.003 0.000 0.240 123 G C -0.445 174.563 174.900 0.181 0.000 1.270 123 G CA -0.407 44.848 45.100 0.258 0.000 0.901 123 G HN 0.410 nan 8.290 nan 0.000 0.507 124 L N 2.219 123.431 121.223 -0.018 0.000 2.283 124 L HA 0.437 4.779 4.340 0.003 0.000 0.287 124 L C 0.134 176.934 176.870 -0.116 0.000 1.073 124 L CA -0.388 54.364 54.840 -0.148 0.000 0.822 124 L CB 0.244 41.929 42.059 -0.624 0.000 1.186 124 L HN 0.431 nan 8.230 nan 0.000 0.436 125 K N 7.927 128.309 120.400 -0.030 0.000 2.394 125 K HA 0.685 5.007 4.320 0.003 0.000 0.260 125 K C -0.810 175.856 176.600 0.111 0.000 0.967 125 K CA -0.430 55.806 56.287 -0.086 0.000 0.855 125 K CB 1.570 34.044 32.500 -0.044 0.000 1.101 125 K HN 0.776 nan 8.250 nan 0.000 0.433 126 M N -0.456 119.182 119.600 0.063 0.000 2.644 126 M HA 0.461 4.942 4.480 0.003 0.000 0.273 126 M C -1.274 175.150 176.300 0.206 0.000 1.253 126 M CA -1.040 54.386 55.300 0.210 0.000 0.852 126 M CB 1.953 34.602 32.600 0.082 0.000 1.708 126 M HN 0.234 nan 8.290 nan 0.000 0.471 127 E N 0.607 120.935 120.200 0.213 0.000 2.254 127 E HA 0.707 5.059 4.350 0.003 0.000 0.261 127 E C 0.432 177.068 176.600 0.059 0.000 1.051 127 E CA -0.120 56.367 56.400 0.145 0.000 0.902 127 E CB 1.308 31.085 29.700 0.128 0.000 1.168 127 E HN 1.022 nan 8.360 nan 0.000 0.423 128 G N 1.457 110.279 108.800 0.036 0.000 2.598 128 G HA2 -0.269 3.693 3.960 0.003 0.000 0.269 128 G HA3 -0.269 3.693 3.960 0.003 0.000 0.269 128 G C -0.462 174.445 174.900 0.012 0.000 1.289 128 G CA 0.375 45.486 45.100 0.020 0.000 0.926 128 G HN 0.709 nan 8.290 nan 0.000 0.567 129 D N -0.949 119.455 120.400 0.008 0.000 2.529 129 D HA 0.689 5.331 4.640 0.003 0.000 0.273 129 D C 1.567 177.860 176.300 -0.012 0.000 1.197 129 D CA 0.562 54.561 54.000 -0.002 0.000 1.070 129 D CB 0.372 41.171 40.800 -0.002 0.000 1.134 129 D HN 1.201 nan 8.370 nan 0.000 0.590 130 A N -0.244 122.559 122.820 -0.027 0.000 2.032 130 A HA -0.174 4.147 4.320 0.003 0.000 0.221 130 A C 1.970 179.540 177.584 -0.023 0.000 1.165 130 A CA 2.454 54.468 52.037 -0.038 0.000 0.645 130 A CB -1.161 17.805 19.000 -0.057 0.000 0.807 130 A HN 0.598 nan 8.150 nan 0.000 0.453 131 S N -0.520 115.171 115.700 -0.015 0.000 2.478 131 S HA -0.077 4.395 4.470 0.003 0.000 0.222 131 S C 1.618 176.216 174.600 -0.003 0.000 1.008 131 S CA 0.879 59.074 58.200 -0.008 0.000 0.928 131 S CB -0.469 62.727 63.200 -0.006 0.000 0.781 131 S HN 0.556 nan 8.310 nan 0.000 0.518 132 N N 2.174 120.873 118.700 -0.001 0.000 2.244 132 N HA -0.068 4.673 4.740 0.003 0.000 0.183 132 N C -0.237 175.277 175.510 0.006 0.000 1.016 132 N CA 1.310 54.362 53.050 0.004 0.000 0.866 132 N CB -0.115 38.378 38.487 0.009 0.000 0.980 132 N HN 0.398 nan 8.380 nan 0.000 0.430 133 D N -1.113 119.290 120.400 0.005 0.000 2.714 133 D HA 0.182 4.824 4.640 0.003 0.000 0.264 133 D C -2.103 174.200 176.300 0.005 0.000 1.231 133 D CA -1.353 52.652 54.000 0.009 0.000 0.802 133 D CB 1.031 41.843 40.800 0.019 0.000 1.319 133 D HN 0.093 nan 8.370 nan 0.000 0.528 134 P HA -0.131 nan 4.420 nan 0.000 0.216 134 P C 1.109 178.413 177.300 0.007 0.000 1.150 134 P CA 0.940 64.040 63.100 -0.001 0.000 0.837 134 P CB 0.801 32.500 31.700 -0.001 0.000 0.786 135 E N 0.176 120.383 120.200 0.012 0.000 2.047 135 E HA -0.114 4.238 4.350 0.003 0.000 0.191 135 E C 2.307 178.926 176.600 0.032 0.000 0.987 135 E CA 1.215 57.627 56.400 0.020 0.000 0.799 135 E CB -0.548 29.162 29.700 0.018 0.000 0.752 135 E HN 0.166 nan 8.360 nan 0.000 0.449 136 A N 1.121 123.962 122.820 0.034 0.000 1.877 136 A HA -0.167 4.155 4.320 0.003 0.000 0.216 136 A C 2.554 180.175 177.584 0.062 0.000 1.186 136 A CA 1.406 53.474 52.037 0.052 0.000 0.620 136 A CB -0.875 18.154 19.000 0.047 0.000 0.822 136 A HN 0.113 nan 8.150 nan 0.000 0.443 137 V N 0.083 120.013 119.914 0.027 0.000 2.231 137 V HA -0.335 3.787 4.120 0.003 0.000 0.248 137 V C 3.076 179.207 176.094 0.062 0.000 1.054 137 V CA 2.290 64.597 62.300 0.013 0.000 1.015 137 V CB -1.506 30.297 31.823 -0.033 0.000 0.638 137 V HN 0.641 nan 8.190 nan 0.000 0.444 138 A N -0.663 122.181 122.820 0.040 0.000 1.917 138 A HA -0.290 4.032 4.320 0.003 0.000 0.219 138 A C 2.561 180.179 177.584 0.056 0.000 1.182 138 A CA 2.506 54.566 52.037 0.038 0.000 0.633 138 A CB -0.905 18.108 19.000 0.023 0.000 0.819 138 A HN 0.512 nan 8.150 nan 0.000 0.448 139 S N -1.620 114.124 115.700 0.072 0.000 2.359 139 S HA -0.189 4.283 4.470 0.003 0.000 0.224 139 S C 1.753 176.414 174.600 0.102 0.000 1.035 139 S CA 1.698 59.944 58.200 0.077 0.000 1.018 139 S CB -0.542 62.709 63.200 0.085 0.000 0.876 139 S HN 0.564 nan 8.310 nan 0.000 0.448 140 F N 2.327 122.275 119.950 -0.005 0.000 2.091 140 F HA -0.109 4.420 4.527 0.003 0.000 0.299 140 F C 2.365 178.154 175.800 -0.018 0.000 1.103 140 F CA 1.431 59.428 58.000 -0.005 0.000 1.228 140 F CB -1.004 37.984 39.000 -0.021 0.000 0.984 140 F HN 0.286 nan 8.300 nan 0.000 0.477 141 A N -0.224 122.639 122.820 0.071 0.000 1.865 141 A HA -0.273 4.048 4.320 0.003 0.000 0.217 141 A C 2.298 179.845 177.584 -0.063 0.000 1.191 141 A CA 1.916 53.943 52.037 -0.017 0.000 0.623 141 A CB -1.168 17.844 19.000 0.021 0.000 0.826 141 A HN 0.545 nan 8.150 nan 0.000 0.444 142 E N -0.326 119.857 120.200 -0.029 0.000 2.058 142 E HA -0.269 4.083 4.350 0.003 0.000 0.194 142 E C 1.422 177.986 176.600 -0.061 0.000 0.997 142 E CA 1.611 57.994 56.400 -0.027 0.000 0.801 142 E CB -0.249 29.448 29.700 -0.006 0.000 0.746 142 E HN 0.515 nan 8.360 nan 0.000 0.450 143 D N -0.162 120.183 120.400 -0.092 0.000 2.182 143 D HA -0.135 4.507 4.640 0.003 0.000 0.201 143 D C 1.915 178.107 176.300 -0.180 0.000 0.986 143 D CA 0.701 54.627 54.000 -0.124 0.000 0.847 143 D CB 0.004 40.719 40.800 -0.141 0.000 0.942 143 D HN 0.082 nan 8.370 nan 0.000 0.467 144 V N 0.251 120.010 119.914 -0.258 0.000 2.346 144 V HA -0.123 3.999 4.120 0.003 0.000 0.244 144 V C 2.492 178.505 176.094 -0.136 0.000 1.037 144 V CA 0.805 62.959 62.300 -0.244 0.000 1.029 144 V CB -0.287 31.349 31.823 -0.312 0.000 0.663 144 V HN 0.195 nan 8.190 nan 0.000 0.454 145 L N -0.140 121.031 121.223 -0.087 0.000 2.187 145 L HA -0.177 4.165 4.340 0.003 0.000 0.213 145 L C 2.524 179.393 176.870 -0.001 0.000 1.100 145 L CA 1.184 56.015 54.840 -0.014 0.000 0.765 145 L CB -0.550 41.533 42.059 0.039 0.000 0.904 145 L HN 0.260 nan 8.230 nan 0.000 0.437 146 K N -0.205 120.180 120.400 -0.026 0.000 2.283 146 K HA -0.084 4.238 4.320 0.003 0.000 0.202 146 K C 1.789 178.378 176.600 -0.018 0.000 1.048 146 K CA 0.873 57.152 56.287 -0.014 0.000 0.948 146 K CB -0.112 32.376 32.500 -0.020 0.000 0.742 146 K HN 0.398 nan 8.250 nan 0.000 0.458 147 Q N 0.100 119.875 119.800 -0.042 0.000 2.282 147 Q HA 0.230 4.571 4.340 0.003 0.000 0.206 147 Q C 0.927 176.898 176.000 -0.048 0.000 0.878 147 Q CA 0.096 55.875 55.803 -0.040 0.000 0.944 147 Q CB 0.382 29.090 28.738 -0.050 0.000 1.100 147 Q HN 0.242 nan 8.270 nan 0.000 0.509 148 L N 0.000 121.184 121.223 -0.066 0.000 2.949 148 L HA 0.000 4.342 4.340 0.003 0.000 0.249 148 L CA 0.000 54.777 54.840 -0.106 0.000 0.813 148 L CB 0.000 41.848 42.059 -0.352 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502