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 2p4v_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKTPLVTREG YEKLKQELNY LWREERPEVT KKVTWAASLG DRSENADYQY DATA SEQUENCE NKKRLREIDR RVRYLTKCME NLKIVDYSPQ QEGKVFFGAW VEIENDDGVT DATA SEQUENCE HRFRIVGYDE IFGRKDYISI DSPMARALLK KEVGDLAVVN TPAGEASWYV DATA SEQUENCE NAIEYV 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 K N 1.245 121.680 120.400 0.059 0.000 2.483 2 K HA 0.775 5.092 4.320 -0.004 0.000 0.256 2 K C -0.993 175.638 176.600 0.052 0.000 0.961 2 K CA -0.261 56.069 56.287 0.071 0.000 0.873 2 K CB 2.021 34.555 32.500 0.058 0.000 1.107 2 K HN 0.102 nan 8.250 nan 0.000 0.432 3 T N 3.828 118.422 114.554 0.066 0.000 2.770 3 T HA 0.240 4.588 4.350 -0.004 0.000 0.283 3 T C -1.748 172.980 174.700 0.046 0.000 0.988 3 T CA -1.615 60.512 62.100 0.045 0.000 0.957 3 T CB 1.471 70.369 68.868 0.050 0.000 0.930 3 T HN 0.272 nan 8.240 nan 0.000 0.443 4 P HA 0.077 nan 4.420 nan 0.000 0.219 4 P C 0.005 177.325 177.300 0.034 0.000 1.150 4 P CA 0.490 63.599 63.100 0.015 0.000 0.814 4 P CB 0.012 31.706 31.700 -0.009 0.000 0.787 5 L N -0.622 120.618 121.223 0.028 0.000 2.525 5 L HA 0.075 4.413 4.340 -0.004 0.000 0.278 5 L C 0.206 177.218 176.870 0.238 0.000 1.218 5 L CA 0.663 55.552 54.840 0.083 0.000 0.878 5 L CB -0.119 41.883 42.059 -0.095 0.000 1.127 5 L HN -0.230 nan 8.230 nan 0.000 0.492 6 V N 0.741 120.796 119.914 0.235 0.000 2.969 6 V HA 0.315 4.433 4.120 -0.004 0.000 0.304 6 V C -0.053 176.145 176.094 0.174 0.000 1.192 6 V CA -0.862 61.555 62.300 0.195 0.000 0.962 6 V CB 2.645 34.561 31.823 0.154 0.000 1.045 6 V HN 0.899 nan 8.190 nan 0.000 0.428 7 T N 1.713 116.340 114.554 0.121 0.000 2.856 7 T HA 0.218 4.566 4.350 -0.004 0.000 0.306 7 T C 1.206 175.984 174.700 0.130 0.000 1.062 7 T CA -0.372 61.790 62.100 0.103 0.000 1.083 7 T CB 0.837 69.737 68.868 0.054 0.000 0.984 7 T HN 0.595 nan 8.240 nan 0.000 0.542 8 R N 1.120 121.689 120.500 0.115 0.000 2.081 8 R HA -0.109 4.229 4.340 -0.004 0.000 0.235 8 R C 2.303 178.703 176.300 0.166 0.000 1.131 8 R CA 1.797 57.970 56.100 0.122 0.000 0.960 8 R CB -0.441 29.915 30.300 0.094 0.000 0.856 8 R HN 0.799 nan 8.270 nan 0.000 0.436 9 E N -0.523 119.758 120.200 0.135 0.000 2.023 9 E HA -0.135 4.213 4.350 -0.004 0.000 0.196 9 E C 2.044 178.734 176.600 0.150 0.000 1.003 9 E CA 1.424 57.901 56.400 0.128 0.000 0.809 9 E CB -0.867 28.900 29.700 0.112 0.000 0.755 9 E HN 0.429 nan 8.360 nan 0.000 0.449 10 G N -0.393 108.502 108.800 0.160 0.000 2.462 10 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.220 10 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.220 10 G C 1.411 176.424 174.900 0.188 0.000 1.121 10 G CA 0.930 46.134 45.100 0.173 0.000 0.758 10 G HN 0.295 nan 8.290 nan 0.000 0.559 11 Y N 1.168 121.506 120.300 0.063 0.000 2.133 11 Y HA -0.109 4.439 4.550 -0.003 0.000 0.287 11 Y C 2.964 178.896 175.900 0.053 0.000 1.134 11 Y CA 1.876 60.006 58.100 0.050 0.000 1.133 11 Y CB 0.063 38.550 38.460 0.045 0.000 0.987 11 Y HN 0.332 nan 8.280 nan 0.000 0.502 12 E N 0.174 120.452 120.200 0.130 0.000 2.114 12 E HA -0.310 4.038 4.350 -0.004 0.000 0.199 12 E C 2.026 178.624 176.600 -0.004 0.000 1.008 12 E CA 1.724 58.154 56.400 0.049 0.000 0.810 12 E CB -0.215 29.534 29.700 0.082 0.000 0.739 12 E HN 0.477 nan 8.360 nan 0.000 0.456 13 K N 0.737 121.153 120.400 0.027 0.000 1.985 13 K HA -0.115 4.203 4.320 -0.004 0.000 0.210 13 K C 2.252 178.852 176.600 -0.000 0.000 1.047 13 K CA 1.046 57.351 56.287 0.030 0.000 0.932 13 K CB -0.222 32.332 32.500 0.090 0.000 0.716 13 K HN 0.028 nan 8.250 nan 0.000 0.439 14 L N 1.234 122.437 121.223 -0.032 0.000 2.089 14 L HA -0.296 4.042 4.340 -0.004 0.000 0.213 14 L C 2.285 179.084 176.870 -0.118 0.000 1.079 14 L CA 1.520 56.312 54.840 -0.080 0.000 0.758 14 L CB -0.406 41.558 42.059 -0.158 0.000 0.891 14 L HN 0.188 nan 8.230 nan 0.000 0.433 15 K N -0.509 119.775 120.400 -0.193 0.000 2.025 15 K HA -0.235 4.083 4.320 -0.004 0.000 0.207 15 K C 2.146 178.730 176.600 -0.026 0.000 1.049 15 K CA 1.419 57.623 56.287 -0.138 0.000 0.933 15 K CB -0.199 32.200 32.500 -0.169 0.000 0.714 15 K HN 0.304 nan 8.250 nan 0.000 0.438 16 Q N 1.323 121.115 119.800 -0.013 0.000 2.112 16 Q HA -0.224 4.114 4.340 -0.004 0.000 0.206 16 Q C 1.764 177.810 176.000 0.077 0.000 0.987 16 Q CA 1.726 57.546 55.803 0.028 0.000 0.858 16 Q CB 0.125 28.872 28.738 0.015 0.000 0.905 16 Q HN 0.317 nan 8.270 nan 0.000 0.420 17 E N -0.073 120.168 120.200 0.069 0.000 2.017 17 E HA -0.218 4.129 4.350 -0.004 0.000 0.193 17 E C 1.987 178.695 176.600 0.179 0.000 0.997 17 E CA 1.189 57.665 56.400 0.125 0.000 0.804 17 E CB -0.186 29.572 29.700 0.097 0.000 0.757 17 E HN 0.233 nan 8.360 nan 0.000 0.448 18 L N 1.891 123.190 121.223 0.128 0.000 2.189 18 L HA -0.239 4.099 4.340 -0.004 0.000 0.214 18 L C 1.959 178.969 176.870 0.234 0.000 1.097 18 L CA 1.432 56.373 54.840 0.169 0.000 0.764 18 L CB -0.511 41.624 42.059 0.127 0.000 0.900 18 L HN 0.177 nan 8.230 nan 0.000 0.436 19 N N -1.156 117.642 118.700 0.162 0.000 2.109 19 N HA -0.279 4.459 4.740 -0.004 0.000 0.188 19 N C 2.075 177.641 175.510 0.092 0.000 1.034 19 N CA 1.722 54.828 53.050 0.095 0.000 0.846 19 N CB -0.332 38.182 38.487 0.045 0.000 1.010 19 N HN 0.530 nan 8.380 nan 0.000 0.425 20 Y N 0.777 121.092 120.300 0.024 0.000 2.274 20 Y HA -0.097 4.450 4.550 -0.005 0.000 0.290 20 Y C 2.132 178.062 175.900 0.050 0.000 1.145 20 Y CA 0.988 59.099 58.100 0.019 0.000 1.203 20 Y CB -0.205 38.264 38.460 0.015 0.000 0.984 20 Y HN 0.029 nan 8.280 nan 0.000 0.533 21 L N -0.960 120.346 121.223 0.138 0.000 2.095 21 L HA -0.093 4.244 4.340 -0.004 0.000 0.204 21 L C 2.038 178.956 176.870 0.080 0.000 1.080 21 L CA 1.656 56.543 54.840 0.078 0.000 0.759 21 L CB -0.981 41.193 42.059 0.192 0.000 0.914 21 L HN 0.575 nan 8.230 nan 0.000 0.439 22 W N -0.251 121.008 121.300 -0.067 0.000 2.640 22 W HA -0.002 4.656 4.660 -0.004 0.000 0.268 22 W C 1.965 178.437 176.519 -0.079 0.000 1.263 22 W CA 0.606 57.915 57.345 -0.060 0.000 1.344 22 W CB 0.043 29.485 29.460 -0.030 0.000 1.093 22 W HN -0.074 nan 8.180 nan 0.000 0.603 23 R N -0.045 120.376 120.500 -0.131 0.000 2.254 23 R HA 0.202 4.539 4.340 -0.004 0.000 0.193 23 R C 1.452 177.631 176.300 -0.201 0.000 0.929 23 R CA 0.832 56.773 56.100 -0.264 0.000 1.038 23 R CB -0.060 30.037 30.300 -0.337 0.000 1.009 23 R HN 0.323 nan 8.270 nan 0.000 0.512 24 E N 0.042 120.075 120.200 -0.278 0.000 2.306 24 E HA 0.019 4.367 4.350 -0.004 0.000 0.201 24 E C 1.405 177.758 176.600 -0.412 0.000 0.874 24 E CA 0.154 56.343 56.400 -0.352 0.000 0.972 24 E CB 0.569 30.004 29.700 -0.440 0.000 0.957 24 E HN 0.193 nan 8.360 nan 0.000 0.492 25 E N 1.245 121.104 120.200 -0.568 0.000 2.216 25 E HA -0.060 4.288 4.350 -0.004 0.000 0.192 25 E C 2.101 178.620 176.600 -0.134 0.000 0.973 25 E CA 0.148 56.344 56.400 -0.340 0.000 0.851 25 E CB 0.240 29.750 29.700 -0.317 0.000 0.804 25 E HN -0.000 nan 8.360 nan 0.000 0.477 26 R N 0.759 121.207 120.500 -0.087 0.000 2.103 26 R HA -0.092 4.246 4.340 -0.004 0.000 0.242 26 R C -0.875 175.419 176.300 -0.011 0.000 1.142 26 R CA 1.773 57.866 56.100 -0.012 0.000 0.960 26 R CB -1.094 29.240 30.300 0.056 0.000 0.858 26 R HN 0.203 nan 8.270 nan 0.000 0.439 27 P HA -0.180 nan 4.420 nan 0.000 0.215 27 P C 0.851 178.146 177.300 -0.007 0.000 1.157 27 P CA 1.502 64.594 63.100 -0.013 0.000 0.868 27 P CB -0.124 31.557 31.700 -0.033 0.000 0.788 28 E N -0.145 120.038 120.200 -0.028 0.000 2.023 28 E HA -0.168 4.179 4.350 -0.004 0.000 0.196 28 E C 1.790 178.393 176.600 0.005 0.000 1.003 28 E CA 1.787 58.182 56.400 -0.009 0.000 0.809 28 E CB -0.449 29.240 29.700 -0.018 0.000 0.755 28 E HN -0.076 nan 8.360 nan 0.000 0.449 29 V N 0.795 120.703 119.914 -0.010 0.000 2.261 29 V HA -0.256 3.862 4.120 -0.004 0.000 0.246 29 V C 2.511 178.613 176.094 0.013 0.000 1.047 29 V CA 2.251 64.543 62.300 -0.013 0.000 1.015 29 V CB -1.112 30.686 31.823 -0.041 0.000 0.642 29 V HN 0.354 nan 8.190 nan 0.000 0.446 30 T N -0.505 114.060 114.554 0.018 0.000 2.759 30 T HA -0.245 4.103 4.350 -0.004 0.000 0.269 30 T C 1.954 176.693 174.700 0.065 0.000 1.042 30 T CA 1.709 63.831 62.100 0.037 0.000 1.140 30 T CB -0.269 68.618 68.868 0.033 0.000 0.864 30 T HN 0.451 nan 8.240 nan 0.000 0.455 31 K N 0.461 120.902 120.400 0.067 0.000 2.097 31 K HA -0.099 4.218 4.320 -0.004 0.000 0.206 31 K C 2.402 179.091 176.600 0.150 0.000 1.049 31 K CA 1.213 57.562 56.287 0.103 0.000 0.933 31 K CB -0.065 32.488 32.500 0.090 0.000 0.717 31 K HN 0.113 nan 8.250 nan 0.000 0.442 32 K N 0.570 121.043 120.400 0.122 0.000 2.031 32 K HA -0.080 4.237 4.320 -0.004 0.000 0.205 32 K C 1.727 178.448 176.600 0.202 0.000 1.049 32 K CA 0.955 57.335 56.287 0.155 0.000 0.939 32 K CB -0.018 32.544 32.500 0.103 0.000 0.717 32 K HN -0.107 nan 8.250 nan 0.000 0.438 33 V N 1.318 121.339 119.914 0.177 0.000 2.546 33 V HA -0.318 3.800 4.120 -0.004 0.000 0.254 33 V C 1.961 178.213 176.094 0.263 0.000 1.076 33 V CA 2.298 64.760 62.300 0.270 0.000 1.087 33 V CB -1.350 30.576 31.823 0.171 0.000 0.674 33 V HN 0.490 nan 8.190 nan 0.000 0.470 34 T N -1.759 112.898 114.554 0.171 0.000 2.614 34 T HA -0.255 4.093 4.350 -0.004 0.000 0.263 34 T C 1.657 176.384 174.700 0.044 0.000 1.055 34 T CA 1.556 63.709 62.100 0.090 0.000 1.162 34 T CB -0.486 68.424 68.868 0.070 0.000 0.863 34 T HN 0.539 nan 8.240 nan 0.000 0.414 35 W N 2.156 123.461 121.300 0.008 0.000 2.342 35 W HA -0.057 4.603 4.660 0.001 0.000 0.297 35 W C 2.823 179.309 176.519 -0.056 0.000 1.213 35 W CA 1.155 58.489 57.345 -0.017 0.000 1.251 35 W CB -0.775 28.685 29.460 -0.000 0.000 1.136 35 W HN 0.388 nan 8.180 nan 0.000 0.526 36 A N 0.553 123.483 122.820 0.185 0.000 1.917 36 A HA -0.178 4.139 4.320 -0.004 0.000 0.219 36 A C 2.175 179.551 177.584 -0.346 0.000 1.182 36 A CA 3.014 55.064 52.037 0.022 0.000 0.633 36 A CB -1.212 17.916 19.000 0.213 0.000 0.819 36 A HN 0.215 nan 8.150 nan 0.000 0.448 37 A N -0.069 122.454 122.820 -0.496 0.000 1.873 37 A HA -0.052 4.266 4.320 -0.004 0.000 0.215 37 A C 2.543 179.944 177.584 -0.305 0.000 1.186 37 A CA 2.304 53.991 52.037 -0.583 0.000 0.616 37 A CB -1.083 17.681 19.000 -0.393 0.000 0.823 37 A HN 1.106 nan 8.150 nan 0.000 0.442 38 S N 0.104 115.650 115.700 -0.257 0.000 2.383 38 S HA -0.143 4.325 4.470 -0.004 0.000 0.229 38 S C 1.902 176.412 174.600 -0.150 0.000 1.030 38 S CA 1.601 59.645 58.200 -0.260 0.000 1.002 38 S CB -0.687 62.217 63.200 -0.493 0.000 0.829 38 S HN 0.449 nan 8.310 nan 0.000 0.467 39 L N 0.812 121.999 121.223 -0.061 0.000 2.141 39 L HA 0.259 4.597 4.340 -0.004 0.000 0.209 39 L C 1.652 178.514 176.870 -0.014 0.000 1.094 39 L CA 0.810 55.676 54.840 0.044 0.000 0.763 39 L CB -0.900 41.254 42.059 0.158 0.000 0.908 39 L HN 0.719 nan 8.230 nan 0.000 0.437 40 G N -0.994 107.758 108.800 -0.081 0.000 2.367 40 G HA2 -0.001 3.956 3.960 -0.004 0.000 0.272 40 G HA3 -0.001 3.956 3.960 -0.004 0.000 0.272 40 G C -1.755 173.095 174.900 -0.084 0.000 1.271 40 G CA -0.515 44.549 45.100 -0.061 0.000 0.893 40 G HN 0.070 nan 8.290 nan 0.000 0.485 41 D N 0.372 120.755 120.400 -0.028 0.000 2.488 41 D HA 0.175 4.812 4.640 -0.004 0.000 0.238 41 D C 1.324 177.648 176.300 0.040 0.000 1.138 41 D CA -0.099 53.902 54.000 0.002 0.000 0.873 41 D CB 1.223 42.035 40.800 0.021 0.000 1.183 41 D HN 0.508 nan 8.370 nan 0.000 0.458 42 R N 1.661 122.215 120.500 0.089 0.000 2.070 42 R HA -0.142 4.196 4.340 -0.004 0.000 0.232 42 R C 2.337 178.761 176.300 0.206 0.000 1.138 42 R CA 1.680 57.920 56.100 0.234 0.000 0.936 42 R CB -0.980 29.451 30.300 0.217 0.000 0.839 42 R HN 0.557 nan 8.270 nan 0.000 0.429 43 S N 0.320 116.092 115.700 0.120 0.000 2.345 43 S HA -0.115 4.353 4.470 -0.004 0.000 0.219 43 S C 1.971 176.622 174.600 0.084 0.000 1.031 43 S CA 0.835 59.090 58.200 0.091 0.000 0.984 43 S CB -0.180 63.056 63.200 0.061 0.000 0.874 43 S HN 0.323 nan 8.310 nan 0.000 0.451 44 E N 1.265 121.507 120.200 0.070 0.000 2.209 44 E HA -0.101 4.247 4.350 -0.004 0.000 0.196 44 E C 0.163 176.808 176.600 0.074 0.000 0.993 44 E CA 0.417 56.852 56.400 0.059 0.000 0.819 44 E CB -0.328 29.399 29.700 0.045 0.000 0.745 44 E HN 0.393 nan 8.360 nan 0.000 0.477 45 N N 0.001 118.762 118.700 0.101 0.000 2.420 45 N HA 0.064 4.802 4.740 -0.004 0.000 0.262 45 N C 0.182 175.783 175.510 0.151 0.000 1.144 45 N CA 0.272 53.397 53.050 0.125 0.000 0.952 45 N CB 1.508 40.082 38.487 0.145 0.000 1.081 45 N HN 0.046 nan 8.380 nan 0.000 0.480 46 A N 3.135 126.028 122.820 0.121 0.000 2.021 46 A HA -0.036 4.282 4.320 -0.004 0.000 0.216 46 A C 1.352 179.040 177.584 0.174 0.000 1.163 46 A CA 0.869 52.977 52.037 0.119 0.000 0.676 46 A CB 0.179 19.222 19.000 0.072 0.000 0.818 46 A HN 0.527 nan 8.150 nan 0.000 0.453 47 D N -1.842 118.671 120.400 0.188 0.000 2.249 47 D HA -0.049 4.588 4.640 -0.004 0.000 0.205 47 D C 1.494 177.946 176.300 0.254 0.000 0.962 47 D CA 0.770 54.907 54.000 0.229 0.000 0.860 47 D CB -0.283 40.626 40.800 0.182 0.000 0.955 47 D HN 0.488 nan 8.370 nan 0.000 0.505 48 Y N 1.752 122.110 120.300 0.097 0.000 2.200 48 Y HA -0.146 4.402 4.550 -0.004 0.000 0.290 48 Y C 1.977 177.916 175.900 0.065 0.000 1.137 48 Y CA 1.542 59.686 58.100 0.073 0.000 1.163 48 Y CB -0.206 38.292 38.460 0.063 0.000 0.988 48 Y HN -0.005 nan 8.280 nan 0.000 0.518 49 Q N -1.856 117.984 119.800 0.066 0.000 2.062 49 Q HA -0.191 4.147 4.340 -0.004 0.000 0.196 49 Q C 2.045 178.076 176.000 0.052 0.000 0.967 49 Q CA 1.540 57.327 55.803 -0.026 0.000 0.832 49 Q CB -0.637 28.127 28.738 0.043 0.000 0.899 49 Q HN 0.552 nan 8.270 nan 0.000 0.442 50 Y N 2.146 122.448 120.300 0.003 0.000 2.128 50 Y HA -0.217 4.330 4.550 -0.005 0.000 0.284 50 Y C 1.784 177.687 175.900 0.005 0.000 1.154 50 Y CA 1.397 59.503 58.100 0.009 0.000 1.149 50 Y CB -0.357 38.119 38.460 0.028 0.000 0.976 50 Y HN 0.091 nan 8.280 nan 0.000 0.505 51 N N 0.662 119.250 118.700 -0.186 0.000 2.309 51 N HA -0.168 4.570 4.740 -0.004 0.000 0.182 51 N C 1.897 177.286 175.510 -0.202 0.000 1.018 51 N CA 1.183 54.063 53.050 -0.283 0.000 0.876 51 N CB -0.266 38.172 38.487 -0.082 0.000 0.972 51 N HN 0.479 nan 8.380 nan 0.000 0.434 52 K N 1.641 121.939 120.400 -0.169 0.000 2.057 52 K HA -0.132 4.186 4.320 -0.004 0.000 0.206 52 K C 2.010 178.532 176.600 -0.131 0.000 1.050 52 K CA 1.153 57.337 56.287 -0.172 0.000 0.935 52 K CB 0.062 32.409 32.500 -0.255 0.000 0.715 52 K HN -0.005 nan 8.250 nan 0.000 0.439 53 K N 0.793 121.125 120.400 -0.113 0.000 1.985 53 K HA -0.174 4.144 4.320 -0.004 0.000 0.210 53 K C 2.297 178.841 176.600 -0.093 0.000 1.047 53 K CA 1.367 57.614 56.287 -0.066 0.000 0.932 53 K CB -0.185 32.324 32.500 0.015 0.000 0.716 53 K HN 0.026 nan 8.250 nan 0.000 0.439 54 R N 0.885 121.266 120.500 -0.198 0.000 2.170 54 R HA -0.158 4.180 4.340 -0.004 0.000 0.242 54 R C 2.404 178.643 176.300 -0.102 0.000 1.145 54 R CA 1.477 57.471 56.100 -0.176 0.000 0.984 54 R CB -0.259 29.838 30.300 -0.339 0.000 0.869 54 R HN 0.401 nan 8.270 nan 0.000 0.455 55 L N 0.126 121.285 121.223 -0.107 0.000 2.179 55 L HA -0.043 4.295 4.340 -0.004 0.000 0.208 55 L C 2.219 179.063 176.870 -0.043 0.000 1.096 55 L CA 1.139 55.941 54.840 -0.063 0.000 0.779 55 L CB -0.093 41.928 42.059 -0.063 0.000 0.922 55 L HN -0.005 nan 8.230 nan 0.000 0.443 56 R N -0.092 120.378 120.500 -0.049 0.000 2.075 56 R HA -0.105 4.233 4.340 -0.004 0.000 0.232 56 R C 2.148 178.437 176.300 -0.018 0.000 1.126 56 R CA 1.775 57.855 56.100 -0.033 0.000 0.963 56 R CB -0.293 29.986 30.300 -0.035 0.000 0.858 56 R HN 0.529 nan 8.270 nan 0.000 0.435 57 E N 0.547 120.739 120.200 -0.014 0.000 2.072 57 E HA -0.179 4.168 4.350 -0.004 0.000 0.191 57 E C 2.082 178.693 176.600 0.019 0.000 0.985 57 E CA 1.035 57.438 56.400 0.006 0.000 0.801 57 E CB -0.126 29.584 29.700 0.016 0.000 0.750 57 E HN 0.327 nan 8.360 nan 0.000 0.452 58 I N 1.869 122.447 120.570 0.013 0.000 2.142 58 I HA -0.261 3.906 4.170 -0.004 0.000 0.240 58 I C 1.974 178.108 176.117 0.028 0.000 1.078 58 I CA 1.222 62.542 61.300 0.033 0.000 1.343 58 I CB -0.168 37.846 38.000 0.023 0.000 1.046 58 I HN -0.026 nan 8.210 nan 0.000 0.405 59 D N 0.141 120.544 120.400 0.005 0.000 2.263 59 D HA -0.153 4.485 4.640 -0.004 0.000 0.208 59 D C 2.185 178.485 176.300 -0.000 0.000 0.971 59 D CA 0.788 54.782 54.000 -0.009 0.000 0.867 59 D CB -0.119 40.665 40.800 -0.027 0.000 0.929 59 D HN 0.254 nan 8.370 nan 0.000 0.492 60 R N 0.464 120.971 120.500 0.011 0.000 2.061 60 R HA -0.087 4.251 4.340 -0.004 0.000 0.230 60 R C 2.253 178.587 176.300 0.057 0.000 1.140 60 R CA 1.187 57.299 56.100 0.020 0.000 0.940 60 R CB 0.031 30.337 30.300 0.010 0.000 0.839 60 R HN -0.090 nan 8.270 nan 0.000 0.429 61 R N 0.080 120.624 120.500 0.073 0.000 2.120 61 R HA -0.074 4.264 4.340 -0.004 0.000 0.234 61 R C 1.796 178.162 176.300 0.110 0.000 1.123 61 R CA 1.394 57.572 56.100 0.129 0.000 0.975 61 R CB -0.471 29.905 30.300 0.127 0.000 0.866 61 R HN 0.126 nan 8.270 nan 0.000 0.446 62 V N 0.979 120.930 119.914 0.061 0.000 2.392 62 V HA -0.247 3.870 4.120 -0.004 0.000 0.249 62 V C 2.571 178.663 176.094 -0.003 0.000 1.059 62 V CA 2.262 64.576 62.300 0.023 0.000 1.051 62 V CB -0.693 31.119 31.823 -0.019 0.000 0.658 62 V HN 0.418 nan 8.190 nan 0.000 0.455 63 R N -0.873 119.636 120.500 0.015 0.000 2.062 63 R HA -0.201 4.137 4.340 -0.004 0.000 0.231 63 R C 2.420 178.755 176.300 0.058 0.000 1.136 63 R CA 2.152 58.260 56.100 0.013 0.000 0.948 63 R CB -0.542 29.771 30.300 0.021 0.000 0.845 63 R HN 0.599 nan 8.270 nan 0.000 0.430 64 Y N 0.899 121.179 120.300 -0.033 0.000 2.097 64 Y HA -0.302 4.246 4.550 -0.004 0.000 0.282 64 Y C 2.100 177.981 175.900 -0.031 0.000 1.152 64 Y CA 1.487 59.566 58.100 -0.034 0.000 1.136 64 Y CB -0.229 38.210 38.460 -0.036 0.000 0.975 64 Y HN 0.100 nan 8.280 nan 0.000 0.498 65 L N 0.321 121.468 121.223 -0.127 0.000 1.990 65 L HA -0.285 4.053 4.340 -0.004 0.000 0.213 65 L C 2.499 179.257 176.870 -0.185 0.000 1.072 65 L CA 2.561 57.274 54.840 -0.212 0.000 0.755 65 L CB -1.404 40.620 42.059 -0.058 0.000 0.889 65 L HN 0.307 nan 8.230 nan 0.000 0.432 66 T N -0.124 114.367 114.554 -0.106 0.000 2.653 66 T HA -0.296 4.052 4.350 -0.004 0.000 0.268 66 T C 1.737 176.382 174.700 -0.090 0.000 1.035 66 T CA 2.051 64.100 62.100 -0.085 0.000 1.154 66 T CB -0.305 68.516 68.868 -0.079 0.000 0.862 66 T HN 0.531 nan 8.240 nan 0.000 0.441 67 K N 0.824 121.160 120.400 -0.106 0.000 2.103 67 K HA -0.023 4.295 4.320 -0.004 0.000 0.204 67 K C 2.333 178.857 176.600 -0.125 0.000 1.052 67 K CA 1.501 57.735 56.287 -0.088 0.000 0.945 67 K CB -0.831 31.639 32.500 -0.050 0.000 0.722 67 K HN 0.384 nan 8.250 nan 0.000 0.443 68 C N 1.411 120.555 119.300 -0.260 0.000 2.432 68 C HA 0.086 4.543 4.460 -0.004 0.000 0.280 68 C C 2.655 177.592 174.990 -0.088 0.000 1.353 68 C CA 0.227 59.092 59.018 -0.255 0.000 1.766 68 C CB -0.827 26.615 27.740 -0.497 0.000 1.924 68 C HN 0.510 nan 8.230 nan 0.000 0.509 69 M N 0.832 120.389 119.600 -0.071 0.000 2.117 69 M HA -0.160 4.318 4.480 -0.004 0.000 0.262 69 M C 2.141 178.532 176.300 0.151 0.000 1.065 69 M CA 1.822 57.150 55.300 0.047 0.000 1.114 69 M CB -0.525 32.051 32.600 -0.041 0.000 1.361 69 M HN 0.424 nan 8.290 nan 0.000 0.408 70 E N 0.077 120.310 120.200 0.055 0.000 2.112 70 E HA -0.090 4.258 4.350 -0.004 0.000 0.190 70 E C 1.466 178.084 176.600 0.029 0.000 0.979 70 E CA 0.851 57.280 56.400 0.048 0.000 0.814 70 E CB 0.104 29.815 29.700 0.017 0.000 0.762 70 E HN 0.458 nan 8.360 nan 0.000 0.460 71 N N -0.138 118.568 118.700 0.011 0.000 2.373 71 N HA 0.014 4.752 4.740 -0.004 0.000 0.181 71 N C 0.056 175.569 175.510 0.004 0.000 1.082 71 N CA 0.071 53.121 53.050 -0.000 0.000 0.885 71 N CB 0.293 38.773 38.487 -0.011 0.000 0.977 71 N HN 0.068 nan 8.380 nan 0.000 0.462 72 L N 1.309 122.549 121.223 0.029 0.000 2.472 72 L HA 0.146 4.484 4.340 -0.004 0.000 0.260 72 L C 0.334 177.198 176.870 -0.011 0.000 1.209 72 L CA 0.534 55.397 54.840 0.038 0.000 0.817 72 L CB 0.394 42.527 42.059 0.123 0.000 1.106 72 L HN -0.062 nan 8.230 nan 0.000 0.479 73 K N 2.655 123.036 120.400 -0.031 0.000 2.427 73 K HA 0.557 4.875 4.320 -0.004 0.000 0.252 73 K C -1.271 175.285 176.600 -0.075 0.000 0.931 73 K CA -0.652 55.587 56.287 -0.080 0.000 0.793 73 K CB 1.905 34.368 32.500 -0.061 0.000 1.211 73 K HN 0.332 nan 8.250 nan 0.000 0.426 74 I N 0.175 120.661 120.570 -0.141 0.000 2.532 74 I HA 0.274 4.442 4.170 -0.004 0.000 0.292 74 I C -0.034 176.091 176.117 0.012 0.000 1.014 74 I CA -1.066 60.185 61.300 -0.082 0.000 1.340 74 I CB 1.094 38.989 38.000 -0.175 0.000 1.422 74 I HN 0.149 nan 8.210 nan 0.000 0.528 75 V N 3.411 123.395 119.914 0.116 0.000 2.260 75 V HA 0.147 4.265 4.120 -0.004 0.000 0.263 75 V C -0.432 175.779 176.094 0.194 0.000 1.036 75 V CA -0.324 62.081 62.300 0.174 0.000 0.874 75 V CB 0.414 32.465 31.823 0.379 0.000 1.116 75 V HN 0.679 nan 8.190 nan 0.000 0.454 76 D N 2.811 123.292 120.400 0.135 0.000 2.498 76 D HA 0.138 4.776 4.640 -0.004 0.000 0.229 76 D C -0.721 175.727 176.300 0.246 0.000 1.188 76 D CA 0.490 54.579 54.000 0.148 0.000 1.028 76 D CB -0.156 40.700 40.800 0.093 0.000 1.087 76 D HN 0.573 nan 8.370 nan 0.000 0.510 77 Y N 1.218 121.567 120.300 0.081 0.000 2.391 77 Y HA 0.380 4.927 4.550 -0.004 0.000 0.341 77 Y C -0.217 175.725 175.900 0.071 0.000 0.965 77 Y CA -0.751 57.381 58.100 0.052 0.000 1.067 77 Y CB 1.196 39.671 38.460 0.025 0.000 1.199 77 Y HN 0.109 nan 8.280 nan 0.000 0.450 78 S N 5.204 120.376 115.700 -0.879 0.000 2.745 78 S HA 0.312 4.779 4.470 -0.004 0.000 0.292 78 S C -2.075 171.962 174.600 -0.939 0.000 1.127 78 S CA -1.302 56.514 58.200 -0.641 0.000 1.007 78 S CB 1.213 64.213 63.200 -0.333 0.000 1.165 78 S HN 0.602 nan 8.310 nan 0.000 0.544 79 P HA -0.179 nan 4.420 nan 0.000 0.218 79 P C 1.398 178.558 177.300 -0.233 0.000 1.146 79 P CA 1.279 64.215 63.100 -0.273 0.000 0.820 79 P CB -0.019 31.625 31.700 -0.092 0.000 0.778 80 Q N -0.285 119.394 119.800 -0.202 0.000 1.954 80 Q HA -0.233 4.105 4.340 -0.004 0.000 0.215 80 Q C 0.695 176.766 176.000 0.118 0.000 1.026 80 Q CA 1.529 57.348 55.803 0.026 0.000 0.881 80 Q CB -0.965 27.863 28.738 0.150 0.000 0.977 80 Q HN 0.406 nan 8.270 nan 0.000 0.416 81 Q N 1.075 121.076 119.800 0.335 0.000 2.452 81 Q HA 0.145 4.482 4.340 -0.004 0.000 0.230 81 Q C -0.545 175.583 176.000 0.212 0.000 1.180 81 Q CA 0.157 56.124 55.803 0.273 0.000 0.914 81 Q CB 0.671 29.535 28.738 0.210 0.000 1.408 81 Q HN 0.185 nan 8.270 nan 0.000 0.520 82 E N 0.137 120.391 120.200 0.091 0.000 2.450 82 E HA 0.612 4.959 4.350 -0.004 0.000 0.248 82 E C 0.432 177.102 176.600 0.116 0.000 0.930 82 E CA -0.161 56.252 56.400 0.022 0.000 0.854 82 E CB 1.023 30.729 29.700 0.010 0.000 1.355 82 E HN 0.437 nan 8.360 nan 0.000 0.402 83 G N 0.771 109.662 108.800 0.152 0.000 2.729 83 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.216 83 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.216 83 G C -0.087 174.834 174.900 0.034 0.000 1.252 83 G CA 0.200 45.356 45.100 0.095 0.000 0.751 83 G HN 0.401 nan 8.290 nan 0.000 0.527 84 K N 0.990 121.348 120.400 -0.071 0.000 2.174 84 K HA 0.530 4.848 4.320 -0.004 0.000 0.275 84 K C 1.564 177.779 176.600 -0.642 0.000 1.015 84 K CA -0.005 56.068 56.287 -0.356 0.000 0.933 84 K CB 2.229 34.479 32.500 -0.417 0.000 1.025 84 K HN 0.075 nan 8.250 nan 0.000 0.463 85 V N 4.057 123.699 119.914 -0.453 0.000 2.407 85 V HA -0.302 3.816 4.120 -0.004 0.000 0.248 85 V C 1.557 177.570 176.094 -0.137 0.000 1.055 85 V CA 1.784 63.935 62.300 -0.248 0.000 1.049 85 V CB -0.969 30.789 31.823 -0.109 0.000 0.662 85 V HN 0.828 nan 8.190 nan 0.000 0.455 86 F N -0.220 119.879 119.950 0.247 0.000 2.442 86 F HA -0.307 4.218 4.527 -0.004 0.000 0.279 86 F C 0.769 176.811 175.800 0.403 0.000 1.191 86 F CA 1.528 59.680 58.000 0.254 0.000 1.443 86 F CB -1.530 37.587 39.000 0.196 0.000 0.833 86 F HN 0.182 nan 8.300 nan 0.000 0.539 87 F N 0.095 120.450 119.950 0.676 0.000 2.593 87 F HA 0.576 5.100 4.527 -0.004 0.000 0.320 87 F C 0.958 176.963 175.800 0.343 0.000 1.060 87 F CA -1.554 56.660 58.000 0.358 0.000 0.940 87 F CB 1.800 40.955 39.000 0.259 0.000 1.268 87 F HN 0.586 nan 8.300 nan 0.000 0.475 88 G N 2.300 110.962 108.800 -0.230 0.000 2.361 88 G HA2 0.003 3.961 3.960 -0.004 0.000 0.294 88 G HA3 0.003 3.961 3.960 -0.004 0.000 0.294 88 G C -0.303 174.488 174.900 -0.181 0.000 1.004 88 G CA 0.470 45.444 45.100 -0.211 0.000 0.870 88 G HN 1.114 nan 8.290 nan 0.000 0.510 89 A N -0.514 122.113 122.820 -0.322 0.000 2.258 89 A HA 0.623 4.941 4.320 -0.004 0.000 0.316 89 A C -0.092 177.277 177.584 -0.359 0.000 1.279 89 A CA -0.752 50.929 52.037 -0.594 0.000 0.876 89 A CB 0.557 19.133 19.000 -0.705 0.000 1.170 89 A HN 0.476 nan 8.150 nan 0.000 0.520 90 W N 2.900 124.029 121.300 -0.284 0.000 2.356 90 W HA 0.443 5.101 4.660 -0.004 0.000 0.311 90 W C -0.168 176.227 176.519 -0.207 0.000 1.328 90 W CA 0.225 57.467 57.345 -0.172 0.000 1.251 90 W CB 0.974 30.360 29.460 -0.124 0.000 1.280 90 W HN 0.457 nan 8.180 nan 0.000 0.524 91 V N 3.452 123.332 119.914 -0.058 0.000 2.715 91 V HA 0.445 4.563 4.120 -0.004 0.000 0.310 91 V C -0.136 175.737 176.094 -0.370 0.000 1.054 91 V CA -1.478 60.710 62.300 -0.187 0.000 0.928 91 V CB 1.785 33.503 31.823 -0.175 0.000 1.007 91 V HN 0.381 nan 8.190 nan 0.000 0.437 92 E N 3.963 124.007 120.200 -0.259 0.000 2.199 92 E HA 0.727 5.075 4.350 -0.004 0.000 0.269 92 E C -1.044 175.429 176.600 -0.212 0.000 0.899 92 E CA -0.595 55.652 56.400 -0.256 0.000 0.772 92 E CB 2.972 32.608 29.700 -0.106 0.000 1.155 92 E HN 0.747 nan 8.360 nan 0.000 0.408 93 I N -1.498 118.942 120.570 -0.217 0.000 2.969 93 I HA 0.580 4.747 4.170 -0.004 0.000 0.307 93 I C -1.053 175.114 176.117 0.084 0.000 1.149 93 I CA -1.120 60.147 61.300 -0.056 0.000 1.008 93 I CB 2.269 40.184 38.000 -0.141 0.000 1.232 93 I HN 0.304 nan 8.210 nan 0.000 0.435 94 E N 2.431 122.772 120.200 0.235 0.000 2.263 94 E HA 0.523 4.871 4.350 -0.004 0.000 0.264 94 E C -1.233 175.540 176.600 0.288 0.000 0.923 94 E CA -0.925 55.621 56.400 0.244 0.000 0.802 94 E CB 1.623 31.451 29.700 0.214 0.000 1.228 94 E HN 0.496 nan 8.360 nan 0.000 0.417 95 N N 0.649 119.451 118.700 0.170 0.000 2.265 95 N HA 0.142 4.879 4.740 -0.004 0.000 0.300 95 N C -0.443 175.054 175.510 -0.021 0.000 1.148 95 N CA -0.359 52.707 53.050 0.025 0.000 0.772 95 N CB 1.591 40.145 38.487 0.111 0.000 1.434 95 N HN 0.447 nan 8.380 nan 0.000 0.481 96 D N 1.054 121.394 120.400 -0.098 0.000 2.097 96 D HA -0.155 4.483 4.640 -0.004 0.000 0.195 96 D C 0.345 176.636 176.300 -0.015 0.000 0.989 96 D CA 1.738 55.707 54.000 -0.053 0.000 0.827 96 D CB -0.062 40.687 40.800 -0.084 0.000 0.966 96 D HN 0.605 nan 8.370 nan 0.000 0.456 97 D N -0.477 119.911 120.400 -0.020 0.000 2.378 97 D HA 0.257 4.895 4.640 -0.004 0.000 0.227 97 D C 1.063 177.374 176.300 0.018 0.000 1.012 97 D CA 0.885 54.883 54.000 -0.002 0.000 0.905 97 D CB 0.051 40.847 40.800 -0.008 0.000 0.895 97 D HN 0.317 nan 8.370 nan 0.000 0.532 98 G N -0.076 108.743 108.800 0.031 0.000 2.327 98 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.159 98 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.159 98 G C -0.269 174.672 174.900 0.068 0.000 1.056 98 G CA -0.506 44.622 45.100 0.048 0.000 0.751 98 G HN 0.212 nan 8.290 nan 0.000 0.488 99 V N 1.711 121.686 119.914 0.102 0.000 2.364 99 V HA 0.748 4.866 4.120 -0.004 0.000 0.272 99 V C 0.744 176.937 176.094 0.166 0.000 1.036 99 V CA 0.295 62.681 62.300 0.143 0.000 0.880 99 V CB 1.285 33.237 31.823 0.214 0.000 0.991 99 V HN 0.911 nan 8.190 nan 0.000 0.460 100 T N 1.347 115.971 114.554 0.118 0.000 2.809 100 T HA 0.645 4.993 4.350 -0.004 0.000 0.284 100 T C -0.894 173.878 174.700 0.121 0.000 0.992 100 T CA -0.579 61.579 62.100 0.097 0.000 0.957 100 T CB 1.319 70.222 68.868 0.058 0.000 0.942 100 T HN 0.705 nan 8.240 nan 0.000 0.439 101 H N 2.531 121.572 119.070 -0.047 0.000 2.947 101 H HA 0.433 4.986 4.556 -0.004 0.000 0.354 101 H C -0.313 174.877 175.328 -0.230 0.000 1.085 101 H CA -1.045 54.973 56.048 -0.049 0.000 1.253 101 H CB 1.829 31.602 29.762 0.020 0.000 1.757 101 H HN 0.959 nan 8.280 nan 0.000 0.523 102 R N 2.896 123.510 120.500 0.190 0.000 2.580 102 R HA 0.571 4.909 4.340 -0.004 0.000 0.267 102 R C -1.097 175.100 176.300 -0.171 0.000 1.125 102 R CA -0.366 55.677 56.100 -0.095 0.000 1.188 102 R CB 0.951 31.382 30.300 0.218 0.000 1.155 102 R HN 0.412 nan 8.270 nan 0.000 0.586 103 F N -3.251 116.729 119.950 0.050 0.000 2.735 103 F HA 0.341 4.865 4.527 -0.004 0.000 0.316 103 F C -1.540 173.993 175.800 -0.446 0.000 1.093 103 F CA -1.279 56.596 58.000 -0.207 0.000 0.989 103 F CB 0.641 39.385 39.000 -0.427 0.000 1.246 103 F HN 0.754 nan 8.300 nan 0.000 0.463 104 R N 3.629 123.741 120.500 -0.647 0.000 2.514 104 R HA 0.811 5.149 4.340 -0.004 0.000 0.301 104 R C -1.404 174.589 176.300 -0.511 0.000 0.962 104 R CA -0.759 54.785 56.100 -0.927 0.000 0.882 104 R CB 1.460 30.522 30.300 -2.064 0.000 1.143 104 R HN 0.845 nan 8.270 nan 0.000 0.452 105 I N 6.196 126.536 120.570 -0.384 0.000 2.352 105 I HA 0.234 4.401 4.170 -0.004 0.000 0.290 105 I C 0.067 175.881 176.117 -0.506 0.000 1.036 105 I CA -0.547 60.571 61.300 -0.304 0.000 1.336 105 I CB 1.198 39.136 38.000 -0.103 0.000 1.407 105 I HN 0.500 nan 8.210 nan 0.000 0.497 106 V N 2.920 122.612 119.914 -0.371 0.000 3.181 106 V HA 0.829 4.947 4.120 -0.004 0.000 0.308 106 V C 0.175 176.222 176.094 -0.079 0.000 1.214 106 V CA -0.814 61.261 62.300 -0.375 0.000 1.053 106 V CB 1.276 32.937 31.823 -0.270 0.000 1.069 106 V HN 0.718 nan 8.190 nan 0.000 0.441 107 G N -0.437 108.389 108.800 0.044 0.000 2.594 107 G HA2 0.246 4.204 3.960 -0.004 0.000 0.243 107 G HA3 0.246 4.204 3.960 -0.004 0.000 0.243 107 G C 0.063 175.026 174.900 0.105 0.000 1.229 107 G CA 0.322 45.501 45.100 0.132 0.000 0.843 107 G HN 1.219 nan 8.290 nan 0.000 0.578 108 Y N 0.371 120.665 120.300 -0.010 0.000 2.242 108 Y HA -0.190 4.358 4.550 -0.004 0.000 0.291 108 Y C 2.415 178.287 175.900 -0.047 0.000 1.137 108 Y CA 1.499 59.575 58.100 -0.040 0.000 1.181 108 Y CB 0.106 38.557 38.460 -0.014 0.000 0.989 108 Y HN 0.680 nan 8.280 nan 0.000 0.527 109 D N 0.675 121.020 120.400 -0.091 0.000 2.230 109 D HA -0.234 4.404 4.640 -0.004 0.000 0.189 109 D C 0.116 176.318 176.300 -0.163 0.000 1.006 109 D CA 1.747 55.639 54.000 -0.181 0.000 0.853 109 D CB -0.093 40.649 40.800 -0.095 0.000 0.959 109 D HN 0.247 nan 8.370 nan 0.000 0.449 110 E N -0.109 119.996 120.200 -0.159 0.000 2.437 110 E HA 0.257 4.605 4.350 -0.004 0.000 0.238 110 E C -0.866 175.426 176.600 -0.512 0.000 0.969 110 E CA -0.412 55.760 56.400 -0.380 0.000 0.759 110 E CB 1.163 30.762 29.700 -0.168 0.000 1.283 110 E HN 0.287 nan 8.360 nan 0.000 0.416 111 I N 3.573 123.729 120.570 -0.690 0.000 2.569 111 I HA 0.549 4.717 4.170 -0.004 0.000 0.290 111 I C -1.715 174.055 176.117 -0.579 0.000 1.088 111 I CA -0.680 60.351 61.300 -0.448 0.000 1.047 111 I CB 0.990 38.923 38.000 -0.111 0.000 1.237 111 I HN 0.139 nan 8.210 nan 0.000 0.421 112 F N 4.049 124.046 119.950 0.078 0.000 2.715 112 F HA 0.535 5.061 4.527 -0.003 0.000 0.318 112 F C 1.209 177.021 175.800 0.020 0.000 1.141 112 F CA -1.091 56.946 58.000 0.060 0.000 0.950 112 F CB 0.791 39.815 39.000 0.040 0.000 1.374 112 F HN 0.383 nan 8.300 nan 0.000 0.477 113 G N -0.263 108.653 108.800 0.193 0.000 2.916 113 G HA2 -0.009 3.949 3.960 -0.004 0.000 0.205 113 G HA3 -0.009 3.949 3.960 -0.004 0.000 0.205 113 G C 1.081 175.947 174.900 -0.056 0.000 1.163 113 G CA 0.322 45.379 45.100 -0.073 0.000 0.821 113 G HN 0.551 nan 8.290 nan 0.000 0.515 114 R N -0.156 120.402 120.500 0.097 0.000 2.046 114 R HA 0.224 4.562 4.340 -0.004 0.000 0.223 114 R C 2.355 178.729 176.300 0.124 0.000 1.179 114 R CA 1.176 57.312 56.100 0.060 0.000 0.952 114 R CB -0.216 30.076 30.300 -0.013 0.000 0.843 114 R HN 0.221 nan 8.270 nan 0.000 0.439 115 K N 0.237 120.759 120.400 0.203 0.000 2.063 115 K HA -0.017 4.300 4.320 -0.004 0.000 0.204 115 K C -0.801 175.931 176.600 0.221 0.000 1.039 115 K CA 1.363 57.783 56.287 0.222 0.000 0.957 115 K CB 0.407 33.026 32.500 0.199 0.000 0.764 115 K HN 0.217 nan 8.250 nan 0.000 0.447 116 D N -0.935 119.525 120.400 0.100 0.000 2.966 116 D HA 0.073 4.711 4.640 -0.004 0.000 0.222 116 D C -1.103 175.266 176.300 0.115 0.000 1.292 116 D CA -0.567 53.405 54.000 -0.046 0.000 0.907 116 D CB 0.565 41.173 40.800 -0.320 0.000 1.621 116 D HN 0.317 nan 8.370 nan 0.000 0.557 117 Y N 0.353 120.598 120.300 -0.091 0.000 2.833 117 Y HA 0.587 5.135 4.550 -0.003 0.000 0.339 117 Y C -0.640 175.164 175.900 -0.159 0.000 1.032 117 Y CA -0.978 57.078 58.100 -0.073 0.000 1.450 117 Y CB 0.206 38.668 38.460 0.003 0.000 1.296 117 Y HN 0.165 nan 8.280 nan 0.000 0.535 118 I N 2.420 122.897 120.570 -0.154 0.000 2.499 118 I HA 0.237 4.404 4.170 -0.004 0.000 0.288 118 I C -0.347 175.648 176.117 -0.203 0.000 1.048 118 I CA -0.928 60.190 61.300 -0.304 0.000 1.062 118 I CB 2.549 40.243 38.000 -0.510 0.000 1.238 118 I HN 0.356 nan 8.210 nan 0.000 0.426 119 S N 5.755 121.353 115.700 -0.170 0.000 2.585 119 S HA 0.369 4.837 4.470 -0.004 0.000 0.277 119 S C 0.985 175.558 174.600 -0.046 0.000 1.241 119 S CA -0.688 57.470 58.200 -0.069 0.000 1.041 119 S CB 1.983 65.156 63.200 -0.045 0.000 0.987 119 S HN 0.733 nan 8.310 nan 0.000 0.512 120 I N 0.359 120.970 120.570 0.068 0.000 2.315 120 I HA -0.118 4.050 4.170 -0.004 0.000 0.248 120 I C 0.300 176.441 176.117 0.040 0.000 1.117 120 I CA 1.370 62.735 61.300 0.109 0.000 1.404 120 I CB -0.203 37.957 38.000 0.268 0.000 1.071 120 I HN 0.640 nan 8.210 nan 0.000 0.419 121 D N 1.781 122.203 120.400 0.036 0.000 2.490 121 D HA 0.009 4.647 4.640 -0.004 0.000 0.255 121 D C 0.342 176.622 176.300 -0.034 0.000 1.248 121 D CA 0.229 54.236 54.000 0.012 0.000 0.887 121 D CB -0.252 40.569 40.800 0.035 0.000 0.978 121 D HN 0.318 nan 8.370 nan 0.000 0.491 122 S N -1.630 114.031 115.700 -0.065 0.000 2.537 122 S HA 0.490 4.958 4.470 -0.004 0.000 0.301 122 S C -1.953 172.584 174.600 -0.105 0.000 1.092 122 S CA -1.534 56.598 58.200 -0.114 0.000 1.048 122 S CB 2.880 65.969 63.200 -0.186 0.000 1.053 122 S HN -0.302 nan 8.310 nan 0.000 0.501 123 P HA -0.215 nan 4.420 nan 0.000 0.214 123 P C 1.644 178.897 177.300 -0.080 0.000 1.172 123 P CA 1.465 64.527 63.100 -0.062 0.000 0.925 123 P CB -0.077 31.596 31.700 -0.045 0.000 0.793 124 M N -0.712 118.789 119.600 -0.164 0.000 2.144 124 M HA -0.169 4.309 4.480 -0.004 0.000 0.260 124 M C 1.871 178.060 176.300 -0.184 0.000 1.067 124 M CA 2.152 57.315 55.300 -0.228 0.000 1.095 124 M CB -1.208 31.079 32.600 -0.522 0.000 1.365 124 M HN -0.130 nan 8.290 nan 0.000 0.406 125 A N -0.093 122.609 122.820 -0.197 0.000 2.015 125 A HA -0.123 4.194 4.320 -0.004 0.000 0.219 125 A C 2.130 179.701 177.584 -0.022 0.000 1.163 125 A CA 1.322 53.296 52.037 -0.105 0.000 0.646 125 A CB -0.517 18.429 19.000 -0.090 0.000 0.806 125 A HN 0.516 nan 8.150 nan 0.000 0.448 126 R N -0.276 120.208 120.500 -0.025 0.000 2.055 126 R HA 0.010 4.347 4.340 -0.004 0.000 0.228 126 R C 2.549 178.864 176.300 0.026 0.000 1.143 126 R CA 1.383 57.487 56.100 0.007 0.000 0.945 126 R CB -1.228 29.073 30.300 0.002 0.000 0.841 126 R HN 0.463 nan 8.270 nan 0.000 0.429 127 A N 1.653 124.490 122.820 0.030 0.000 1.851 127 A HA -0.156 4.162 4.320 -0.004 0.000 0.216 127 A C 2.140 179.763 177.584 0.065 0.000 1.195 127 A CA 1.357 53.430 52.037 0.059 0.000 0.622 127 A CB -0.623 18.432 19.000 0.091 0.000 0.831 127 A HN 0.131 nan 8.150 nan 0.000 0.444 128 L N -0.539 120.720 121.223 0.059 0.000 2.456 128 L HA -0.068 4.270 4.340 -0.004 0.000 0.224 128 L C 2.064 178.966 176.870 0.052 0.000 1.148 128 L CA 0.895 55.776 54.840 0.068 0.000 0.825 128 L CB -1.142 40.971 42.059 0.089 0.000 0.937 128 L HN 0.441 nan 8.230 nan 0.000 0.450 129 L N 0.184 121.439 121.223 0.053 0.000 2.013 129 L HA -0.278 4.060 4.340 -0.004 0.000 0.239 129 L C 1.192 178.094 176.870 0.053 0.000 1.100 129 L CA 1.929 56.813 54.840 0.073 0.000 0.826 129 L CB -0.360 41.745 42.059 0.076 0.000 0.921 129 L HN 0.179 nan 8.230 nan 0.000 0.445 130 K N 0.377 120.803 120.400 0.043 0.000 2.540 130 K HA 0.323 4.641 4.320 -0.004 0.000 0.218 130 K C -1.066 175.531 176.600 -0.004 0.000 1.017 130 K CA -0.174 56.114 56.287 0.002 0.000 1.029 130 K CB 0.475 33.015 32.500 0.067 0.000 1.348 130 K HN 0.213 nan 8.250 nan 0.000 0.508 131 K N 1.474 121.860 120.400 -0.023 0.000 2.468 131 K HA 0.197 4.515 4.320 -0.004 0.000 0.252 131 K C -0.685 175.906 176.600 -0.014 0.000 0.932 131 K CA -0.907 55.380 56.287 0.001 0.000 0.794 131 K CB 2.516 35.036 32.500 0.034 0.000 1.241 131 K HN 0.246 nan 8.250 nan 0.000 0.428 132 E N 0.767 120.964 120.200 -0.005 0.000 2.478 132 E HA -0.097 4.251 4.350 -0.004 0.000 0.262 132 E C 1.050 177.650 176.600 -0.001 0.000 1.243 132 E CA 0.395 56.792 56.400 -0.006 0.000 1.039 132 E CB 0.668 30.368 29.700 0.000 0.000 0.983 132 E HN 0.406 nan 8.360 nan 0.000 0.479 133 V N 0.427 120.341 119.914 0.001 0.000 3.099 133 V HA 0.000 4.118 4.120 -0.004 0.000 0.269 133 V C 0.823 176.916 176.094 -0.001 0.000 1.150 133 V CA 1.966 64.268 62.300 0.003 0.000 1.165 133 V CB -0.817 31.011 31.823 0.007 0.000 0.756 133 V HN 0.588 nan 8.190 nan 0.000 0.527 134 G N 0.234 109.028 108.800 -0.009 0.000 5.233 134 G HA2 0.222 4.179 3.960 -0.004 0.000 0.203 134 G HA3 0.222 4.179 3.960 -0.004 0.000 0.203 134 G C -0.498 174.372 174.900 -0.050 0.000 0.734 134 G CA 0.158 45.238 45.100 -0.033 0.000 0.662 134 G HN 0.503 nan 8.290 nan 0.000 0.468 135 D N 0.689 121.091 120.400 0.004 0.000 2.388 135 D HA 0.426 5.064 4.640 -0.004 0.000 0.254 135 D C -0.406 175.956 176.300 0.103 0.000 1.111 135 D CA -0.456 53.559 54.000 0.024 0.000 0.993 135 D CB 1.724 42.552 40.800 0.046 0.000 1.118 135 D HN -0.001 nan 8.370 nan 0.000 0.502 136 L N 1.682 122.989 121.223 0.141 0.000 2.287 136 L HA 0.505 4.843 4.340 -0.004 0.000 0.280 136 L C 0.417 177.432 176.870 0.243 0.000 1.055 136 L CA -0.630 54.410 54.840 0.334 0.000 0.863 136 L CB 0.812 43.061 42.059 0.318 0.000 1.245 136 L HN 0.285 nan 8.230 nan 0.000 0.432 137 A N 2.522 125.500 122.820 0.264 0.000 2.327 137 A HA 0.765 5.083 4.320 -0.004 0.000 0.283 137 A C -0.258 177.445 177.584 0.198 0.000 1.127 137 A CA -0.503 51.659 52.037 0.209 0.000 0.810 137 A CB 1.447 20.583 19.000 0.225 0.000 1.066 137 A HN 0.458 nan 8.150 nan 0.000 0.492 138 V N 2.837 122.840 119.914 0.148 0.000 2.715 138 V HA 0.777 4.894 4.120 -0.004 0.000 0.310 138 V C -0.689 175.486 176.094 0.134 0.000 1.054 138 V CA -0.055 62.308 62.300 0.104 0.000 0.928 138 V CB 1.917 33.772 31.823 0.054 0.000 1.007 138 V HN 1.630 nan 8.190 nan 0.000 0.437 139 V N 4.675 124.662 119.914 0.121 0.000 2.808 139 V HA 0.764 4.882 4.120 -0.004 0.000 0.308 139 V C -1.452 174.683 176.094 0.069 0.000 1.099 139 V CA -0.632 61.750 62.300 0.138 0.000 0.920 139 V CB 2.318 34.320 31.823 0.299 0.000 1.014 139 V HN 0.909 nan 8.190 nan 0.000 0.425 140 N N 2.681 121.409 118.700 0.047 0.000 2.265 140 N HA 0.866 5.603 4.740 -0.004 0.000 0.300 140 N C -0.572 174.949 175.510 0.020 0.000 1.148 140 N CA -0.136 52.927 53.050 0.021 0.000 0.772 140 N CB 2.179 40.672 38.487 0.009 0.000 1.434 140 N HN 1.158 nan 8.380 nan 0.000 0.481 141 T N -1.855 112.705 114.554 0.010 0.000 2.749 141 T HA 0.383 4.731 4.350 -0.004 0.000 0.310 141 T C -2.258 172.442 174.700 0.000 0.000 1.496 141 T CA -0.896 61.207 62.100 0.006 0.000 1.006 141 T CB 0.772 69.647 68.868 0.012 0.000 1.457 141 T HN 0.096 nan 8.240 nan 0.000 0.497 142 P HA -0.201 nan 4.420 nan 0.000 0.215 142 P C 1.236 178.533 177.300 -0.005 0.000 0.896 142 P CA 2.879 65.977 63.100 -0.004 0.000 1.030 142 P CB -0.242 31.456 31.700 -0.004 0.000 0.731 143 A N -1.569 121.248 122.820 -0.005 0.000 2.238 143 A HA 0.317 4.635 4.320 -0.004 0.000 0.210 143 A C 1.331 178.909 177.584 -0.011 0.000 1.179 143 A CA 0.604 52.636 52.037 -0.008 0.000 0.827 143 A CB -0.848 18.148 19.000 -0.006 0.000 0.856 143 A HN 0.323 nan 8.150 nan 0.000 0.488 144 G N 1.580 110.377 108.800 -0.004 0.000 2.394 144 G HA2 0.452 4.409 3.960 -0.004 0.000 0.298 144 G HA3 0.452 4.409 3.960 -0.004 0.000 0.298 144 G C -0.266 174.623 174.900 -0.017 0.000 1.087 144 G CA -0.351 44.747 45.100 -0.003 0.000 1.035 144 G HN 0.601 nan 8.290 nan 0.000 0.420 145 E N 1.496 121.668 120.200 -0.048 0.000 2.158 145 E HA 0.714 5.062 4.350 -0.004 0.000 0.271 145 E C -0.638 175.876 176.600 -0.144 0.000 0.911 145 E CA -1.091 55.266 56.400 -0.072 0.000 0.767 145 E CB 2.197 31.855 29.700 -0.069 0.000 1.120 145 E HN 0.453 nan 8.360 nan 0.000 0.405 146 A N 2.266 124.980 122.820 -0.178 0.000 2.547 146 A HA 0.560 4.878 4.320 -0.004 0.000 0.297 146 A C -0.936 176.400 177.584 -0.413 0.000 1.056 146 A CA -0.741 51.048 52.037 -0.412 0.000 0.688 146 A CB 1.935 20.600 19.000 -0.558 0.000 1.282 146 A HN 0.726 nan 8.150 nan 0.000 0.400 147 S N 1.645 116.972 115.700 -0.621 0.000 2.502 147 S HA 0.855 5.322 4.470 -0.004 0.000 0.304 147 S C -1.082 173.120 174.600 -0.662 0.000 1.097 147 S CA -0.496 57.434 58.200 -0.450 0.000 1.045 147 S CB 0.894 63.880 63.200 -0.358 0.000 1.019 147 S HN 0.725 nan 8.310 nan 0.000 0.481 148 W N 1.644 122.872 121.300 -0.120 0.000 3.033 148 W HA 0.457 5.114 4.660 -0.004 0.000 0.336 148 W C -1.767 174.775 176.519 0.040 0.000 1.173 148 W CA -0.927 56.358 57.345 -0.101 0.000 1.185 148 W CB 2.053 31.522 29.460 0.016 0.000 1.425 148 W HN 0.650 nan 8.180 nan 0.000 0.536 149 Y N 1.072 121.552 120.300 0.301 0.000 2.335 149 Y HA 0.336 4.883 4.550 -0.004 0.000 0.338 149 Y C 0.437 176.411 175.900 0.123 0.000 0.977 149 Y CA -1.664 56.532 58.100 0.161 0.000 1.114 149 Y CB 0.941 39.465 38.460 0.107 0.000 1.182 149 Y HN -0.141 nan 8.280 nan 0.000 0.463 150 V N 4.932 124.996 119.914 0.251 0.000 2.521 150 V HA 0.015 4.133 4.120 -0.004 0.000 0.286 150 V C 0.788 176.928 176.094 0.076 0.000 1.034 150 V CA 0.152 62.523 62.300 0.119 0.000 1.045 150 V CB 0.664 32.532 31.823 0.075 0.000 0.974 150 V HN 0.802 nan 8.190 nan 0.000 0.480 151 N N 3.349 122.073 118.700 0.039 0.000 2.433 151 N HA 0.283 5.021 4.740 -0.004 0.000 0.213 151 N C 0.199 175.712 175.510 0.004 0.000 1.032 151 N CA 0.887 53.952 53.050 0.026 0.000 1.047 151 N CB 0.649 39.149 38.487 0.021 0.000 1.293 151 N HN 0.724 nan 8.380 nan 0.000 0.524 152 A N 0.323 123.135 122.820 -0.013 0.000 2.414 152 A HA 0.674 4.992 4.320 -0.004 0.000 0.306 152 A C -1.397 176.177 177.584 -0.017 0.000 1.054 152 A CA -0.459 51.573 52.037 -0.008 0.000 0.724 152 A CB 1.162 20.160 19.000 -0.005 0.000 1.267 152 A HN 0.220 nan 8.150 nan 0.000 0.418 153 I N 1.472 122.042 120.570 0.001 0.000 2.330 153 I HA 0.379 4.547 4.170 -0.004 0.000 0.289 153 I C -0.128 176.004 176.117 0.025 0.000 1.001 153 I CA 0.200 61.492 61.300 -0.015 0.000 1.193 153 I CB 1.527 39.533 38.000 0.010 0.000 1.345 153 I HN 0.662 nan 8.210 nan 0.000 0.461 154 E N 5.589 125.787 120.200 -0.004 0.000 2.185 154 E HA 0.389 4.736 4.350 -0.004 0.000 0.261 154 E C -1.553 175.080 176.600 0.055 0.000 0.879 154 E CA -0.590 55.844 56.400 0.057 0.000 0.756 154 E CB 1.429 31.145 29.700 0.028 0.000 1.152 154 E HN 0.349 nan 8.360 nan 0.000 0.416 155 Y N 2.253 122.628 120.300 0.125 0.000 2.369 155 Y HA 0.443 4.990 4.550 -0.004 0.000 0.337 155 Y C -0.067 175.887 175.900 0.090 0.000 0.961 155 Y CA -0.474 57.709 58.100 0.139 0.000 1.186 155 Y CB 0.862 39.381 38.460 0.098 0.000 1.139 155 Y HN 0.235 nan 8.280 nan 0.000 0.494 156 V N 0.000 120.060 119.914 0.243 0.000 2.409 156 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 156 V CA 0.000 62.382 62.300 0.137 0.000 1.235 156 V CB 0.000 31.854 31.823 0.052 0.000 1.184 156 V HN 0.000 nan 8.190 nan 0.000 0.556