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_C 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 1.331 121.759 120.400 0.046 0.000 2.483 2 K HA 0.763 5.083 4.320 -0.000 0.000 0.256 2 K C -1.026 175.610 176.600 0.060 0.000 0.961 2 K CA -0.308 56.027 56.287 0.080 0.000 0.873 2 K CB 2.003 34.552 32.500 0.081 0.000 1.107 2 K HN 0.100 nan 8.250 nan 0.000 0.432 3 T N 3.809 118.409 114.554 0.076 0.000 2.770 3 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 3 T C -1.782 172.951 174.700 0.055 0.000 0.988 3 T CA -1.590 60.537 62.100 0.046 0.000 0.957 3 T CB 1.522 70.412 68.868 0.037 0.000 0.930 3 T HN 0.271 nan 8.240 nan 0.000 0.443 4 P HA 0.065 nan 4.420 nan 0.000 0.219 4 P C -0.005 177.317 177.300 0.037 0.000 1.150 4 P CA 0.428 63.540 63.100 0.020 0.000 0.814 4 P CB -0.003 31.693 31.700 -0.005 0.000 0.787 5 L N -0.620 120.621 121.223 0.031 0.000 2.525 5 L HA 0.059 4.398 4.340 -0.000 0.000 0.278 5 L C 0.248 177.261 176.870 0.239 0.000 1.218 5 L CA 0.897 55.796 54.840 0.098 0.000 0.878 5 L CB -0.137 41.886 42.059 -0.059 0.000 1.127 5 L HN -0.223 nan 8.230 nan 0.000 0.492 6 V N 0.706 120.754 119.914 0.224 0.000 2.969 6 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 6 V C -0.072 176.103 176.094 0.135 0.000 1.192 6 V CA -0.897 61.503 62.300 0.167 0.000 0.962 6 V CB 2.607 34.508 31.823 0.131 0.000 1.045 6 V HN 0.894 nan 8.190 nan 0.000 0.428 7 T N 1.608 116.207 114.554 0.075 0.000 2.855 7 T HA 0.200 4.550 4.350 -0.000 0.000 0.314 7 T C 1.217 175.978 174.700 0.102 0.000 1.077 7 T CA -0.276 61.862 62.100 0.063 0.000 1.095 7 T CB 0.805 69.682 68.868 0.016 0.000 0.987 7 T HN 0.613 nan 8.240 nan 0.000 0.546 8 R N 1.112 121.669 120.500 0.094 0.000 2.073 8 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 8 R C 2.355 178.750 176.300 0.159 0.000 1.134 8 R CA 1.921 58.087 56.100 0.110 0.000 0.952 8 R CB -0.409 29.943 30.300 0.087 0.000 0.850 8 R HN 0.809 nan 8.270 nan 0.000 0.433 9 E N -0.449 119.826 120.200 0.126 0.000 2.023 9 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 9 E C 2.046 178.732 176.600 0.144 0.000 1.003 9 E CA 1.430 57.905 56.400 0.124 0.000 0.809 9 E CB -0.838 28.927 29.700 0.109 0.000 0.755 9 E HN 0.428 nan 8.360 nan 0.000 0.449 10 G N -0.366 108.519 108.800 0.141 0.000 2.462 10 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 10 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 10 G C 1.409 176.416 174.900 0.178 0.000 1.121 10 G CA 0.941 46.129 45.100 0.146 0.000 0.758 10 G HN 0.301 nan 8.290 nan 0.000 0.559 11 Y N 1.183 121.515 120.300 0.053 0.000 2.163 11 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 11 Y C 2.966 178.898 175.900 0.054 0.000 1.136 11 Y CA 1.869 59.997 58.100 0.046 0.000 1.147 11 Y CB 0.065 38.550 38.460 0.042 0.000 0.987 11 Y HN 0.324 nan 8.280 nan 0.000 0.509 12 E N 0.142 120.423 120.200 0.134 0.000 2.114 12 E HA -0.312 4.038 4.350 -0.000 0.000 0.199 12 E C 2.018 178.624 176.600 0.010 0.000 1.008 12 E CA 1.703 58.136 56.400 0.054 0.000 0.810 12 E CB -0.211 29.542 29.700 0.089 0.000 0.739 12 E HN 0.437 nan 8.360 nan 0.000 0.456 13 K N 0.767 121.195 120.400 0.047 0.000 1.985 13 K HA -0.100 4.219 4.320 -0.000 0.000 0.210 13 K C 2.202 178.818 176.600 0.027 0.000 1.047 13 K CA 0.896 57.218 56.287 0.057 0.000 0.932 13 K CB -0.209 32.364 32.500 0.122 0.000 0.716 13 K HN 0.013 nan 8.250 nan 0.000 0.439 14 L N 1.153 122.374 121.223 -0.004 0.000 2.081 14 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 14 L C 2.190 179.006 176.870 -0.090 0.000 1.080 14 L CA 1.521 56.335 54.840 -0.044 0.000 0.754 14 L CB -0.371 41.626 42.059 -0.104 0.000 0.893 14 L HN 0.183 nan 8.230 nan 0.000 0.433 15 K N -0.494 119.805 120.400 -0.168 0.000 2.025 15 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 15 K C 2.108 178.699 176.600 -0.016 0.000 1.049 15 K CA 1.548 57.758 56.287 -0.129 0.000 0.933 15 K CB -0.251 32.149 32.500 -0.166 0.000 0.714 15 K HN 0.309 nan 8.250 nan 0.000 0.438 16 Q N 1.508 121.310 119.800 0.004 0.000 2.112 16 Q HA -0.227 4.112 4.340 -0.000 0.000 0.206 16 Q C 1.760 177.820 176.000 0.100 0.000 0.987 16 Q CA 1.775 57.607 55.803 0.049 0.000 0.858 16 Q CB 0.104 28.867 28.738 0.042 0.000 0.905 16 Q HN 0.329 nan 8.270 nan 0.000 0.420 17 E N -0.021 120.236 120.200 0.096 0.000 2.012 17 E HA -0.220 4.129 4.350 -0.000 0.000 0.197 17 E C 2.025 178.719 176.600 0.155 0.000 1.007 17 E CA 1.236 57.727 56.400 0.151 0.000 0.816 17 E CB -0.220 29.552 29.700 0.121 0.000 0.762 17 E HN 0.250 nan 8.360 nan 0.000 0.451 18 L N 1.955 123.242 121.223 0.107 0.000 2.137 18 L HA -0.243 4.096 4.340 -0.000 0.000 0.213 18 L C 1.977 178.963 176.870 0.193 0.000 1.085 18 L CA 1.458 56.376 54.840 0.129 0.000 0.760 18 L CB -0.587 41.528 42.059 0.094 0.000 0.893 18 L HN 0.187 nan 8.230 nan 0.000 0.434 19 N N -1.246 117.539 118.700 0.142 0.000 2.092 19 N HA -0.276 4.464 4.740 -0.000 0.000 0.189 19 N C 2.049 177.590 175.510 0.053 0.000 1.040 19 N CA 1.636 54.742 53.050 0.092 0.000 0.845 19 N CB -0.310 38.214 38.487 0.062 0.000 1.017 19 N HN 0.474 nan 8.380 nan 0.000 0.426 20 Y N 0.974 121.298 120.300 0.040 0.000 2.274 20 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 20 Y C 2.115 178.050 175.900 0.059 0.000 1.145 20 Y CA 0.891 59.009 58.100 0.030 0.000 1.203 20 Y CB -0.359 38.113 38.460 0.020 0.000 0.984 20 Y HN 0.051 nan 8.280 nan 0.000 0.533 21 L N -0.956 120.137 121.223 -0.218 0.000 2.068 21 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 21 L C 2.009 178.835 176.870 -0.073 0.000 1.076 21 L CA 1.794 56.515 54.840 -0.199 0.000 0.753 21 L CB -1.230 40.845 42.059 0.028 0.000 0.910 21 L HN 0.539 nan 8.230 nan 0.000 0.439 22 W N 0.004 121.201 121.300 -0.172 0.000 2.576 22 W HA -0.015 4.645 4.660 -0.000 0.000 0.270 22 W C 1.909 178.353 176.519 -0.125 0.000 1.255 22 W CA 0.605 57.878 57.345 -0.120 0.000 1.314 22 W CB 0.052 29.468 29.460 -0.073 0.000 1.101 22 W HN -0.009 nan 8.180 nan 0.000 0.595 23 R N -0.211 120.193 120.500 -0.161 0.000 2.279 23 R HA 0.221 4.561 4.340 -0.000 0.000 0.195 23 R C 1.391 177.571 176.300 -0.200 0.000 0.905 23 R CA 0.737 56.675 56.100 -0.270 0.000 1.044 23 R CB -0.137 29.975 30.300 -0.314 0.000 1.056 23 R HN 0.313 nan 8.270 nan 0.000 0.535 24 E N 0.043 120.064 120.200 -0.297 0.000 2.367 24 E HA 0.009 4.359 4.350 -0.000 0.000 0.204 24 E C 1.332 177.738 176.600 -0.324 0.000 0.840 24 E CA 0.202 56.436 56.400 -0.277 0.000 1.051 24 E CB 0.608 30.210 29.700 -0.164 0.000 1.051 24 E HN 0.205 nan 8.360 nan 0.000 0.509 25 E N 1.400 121.253 120.200 -0.579 0.000 2.251 25 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 25 E C 2.066 178.600 176.600 -0.111 0.000 0.964 25 E CA 0.234 56.478 56.400 -0.260 0.000 0.868 25 E CB 0.201 29.770 29.700 -0.218 0.000 0.828 25 E HN 0.024 nan 8.360 nan 0.000 0.481 26 R N 0.647 121.085 120.500 -0.104 0.000 2.091 26 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 26 R C -0.826 175.473 176.300 -0.003 0.000 1.136 26 R CA 1.742 57.831 56.100 -0.019 0.000 0.959 26 R CB -1.208 29.118 30.300 0.043 0.000 0.856 26 R HN 0.214 nan 8.270 nan 0.000 0.437 27 P HA -0.172 nan 4.420 nan 0.000 0.215 27 P C 0.849 178.161 177.300 0.021 0.000 1.157 27 P CA 1.514 64.617 63.100 0.005 0.000 0.868 27 P CB -0.107 31.586 31.700 -0.011 0.000 0.788 28 E N -0.309 119.901 120.200 0.017 0.000 2.023 28 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 28 E C 1.791 178.419 176.600 0.047 0.000 1.003 28 E CA 1.672 58.097 56.400 0.041 0.000 0.809 28 E CB -0.414 29.319 29.700 0.055 0.000 0.755 28 E HN -0.084 nan 8.360 nan 0.000 0.449 29 V N 0.841 120.773 119.914 0.030 0.000 2.261 29 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 29 V C 2.480 178.596 176.094 0.036 0.000 1.047 29 V CA 2.280 64.593 62.300 0.021 0.000 1.015 29 V CB -1.141 30.673 31.823 -0.015 0.000 0.642 29 V HN 0.367 nan 8.190 nan 0.000 0.446 30 T N -0.450 114.125 114.554 0.034 0.000 2.759 30 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 30 T C 1.912 176.657 174.700 0.074 0.000 1.042 30 T CA 1.594 63.722 62.100 0.047 0.000 1.140 30 T CB -0.274 68.618 68.868 0.039 0.000 0.864 30 T HN 0.443 nan 8.240 nan 0.000 0.455 31 K N 0.602 121.050 120.400 0.080 0.000 2.097 31 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 31 K C 2.438 179.135 176.600 0.161 0.000 1.049 31 K CA 1.214 57.570 56.287 0.114 0.000 0.933 31 K CB -0.090 32.474 32.500 0.108 0.000 0.717 31 K HN 0.158 nan 8.250 nan 0.000 0.442 32 K N 0.591 121.076 120.400 0.142 0.000 2.007 32 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 32 K C 1.774 178.499 176.600 0.208 0.000 1.047 32 K CA 0.965 57.356 56.287 0.174 0.000 0.937 32 K CB 0.019 32.600 32.500 0.135 0.000 0.718 32 K HN -0.093 nan 8.250 nan 0.000 0.438 33 V N 1.166 121.190 119.914 0.184 0.000 2.546 33 V HA -0.314 3.806 4.120 -0.000 0.000 0.254 33 V C 1.960 178.193 176.094 0.231 0.000 1.076 33 V CA 2.300 64.758 62.300 0.265 0.000 1.087 33 V CB -1.477 30.462 31.823 0.193 0.000 0.674 33 V HN 0.454 nan 8.190 nan 0.000 0.470 34 T N -1.794 112.851 114.554 0.153 0.000 2.614 34 T HA -0.242 4.108 4.350 -0.000 0.000 0.263 34 T C 1.653 176.366 174.700 0.023 0.000 1.055 34 T CA 1.546 63.686 62.100 0.066 0.000 1.162 34 T CB -0.480 68.417 68.868 0.048 0.000 0.863 34 T HN 0.536 nan 8.240 nan 0.000 0.414 35 W N 2.132 123.434 121.300 0.003 0.000 2.374 35 W HA -0.009 4.651 4.660 -0.000 0.000 0.288 35 W C 2.813 179.297 176.519 -0.058 0.000 1.218 35 W CA 0.996 58.330 57.345 -0.020 0.000 1.245 35 W CB -0.781 28.679 29.460 0.001 0.000 1.126 35 W HN 0.386 nan 8.180 nan 0.000 0.545 36 A N 0.558 123.486 122.820 0.181 0.000 1.917 36 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 36 A C 2.181 179.579 177.584 -0.310 0.000 1.182 36 A CA 2.973 55.024 52.037 0.023 0.000 0.633 36 A CB -1.184 17.918 19.000 0.170 0.000 0.819 36 A HN 0.198 nan 8.150 nan 0.000 0.448 37 A N -0.106 122.436 122.820 -0.464 0.000 1.873 37 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 37 A C 2.544 179.958 177.584 -0.283 0.000 1.186 37 A CA 2.291 53.998 52.037 -0.550 0.000 0.616 37 A CB -1.085 17.670 19.000 -0.409 0.000 0.823 37 A HN 1.090 nan 8.150 nan 0.000 0.442 38 S N 0.183 115.743 115.700 -0.235 0.000 2.383 38 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 38 S C 1.913 176.453 174.600 -0.101 0.000 1.030 38 S CA 1.650 59.715 58.200 -0.225 0.000 1.002 38 S CB -0.727 62.200 63.200 -0.455 0.000 0.829 38 S HN 0.456 nan 8.310 nan 0.000 0.467 39 L N 0.820 122.040 121.223 -0.004 0.000 2.141 39 L HA 0.264 4.604 4.340 -0.000 0.000 0.209 39 L C 1.673 178.547 176.870 0.006 0.000 1.094 39 L CA 0.734 55.621 54.840 0.078 0.000 0.763 39 L CB -0.916 41.243 42.059 0.167 0.000 0.908 39 L HN 0.712 nan 8.230 nan 0.000 0.437 40 G N -1.055 107.709 108.800 -0.060 0.000 2.367 40 G HA2 0.001 3.961 3.960 -0.000 0.000 0.272 40 G HA3 0.001 3.961 3.960 -0.000 0.000 0.272 40 G C -1.766 173.093 174.900 -0.067 0.000 1.271 40 G CA -0.531 44.542 45.100 -0.045 0.000 0.893 40 G HN 0.058 nan 8.290 nan 0.000 0.485 41 D N 0.392 120.782 120.400 -0.016 0.000 2.472 41 D HA 0.134 4.774 4.640 -0.000 0.000 0.237 41 D C 1.282 177.614 176.300 0.055 0.000 1.141 41 D CA -0.012 53.995 54.000 0.013 0.000 0.875 41 D CB 1.355 42.172 40.800 0.028 0.000 1.192 41 D HN 0.490 nan 8.370 nan 0.000 0.450 42 R N 1.654 122.217 120.500 0.105 0.000 2.070 42 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 42 R C 2.392 178.822 176.300 0.216 0.000 1.138 42 R CA 1.687 57.941 56.100 0.257 0.000 0.936 42 R CB -1.012 29.428 30.300 0.233 0.000 0.839 42 R HN 0.574 nan 8.270 nan 0.000 0.429 43 S N 0.391 116.165 115.700 0.124 0.000 2.345 43 S HA -0.125 4.344 4.470 -0.000 0.000 0.219 43 S C 1.982 176.633 174.600 0.085 0.000 1.031 43 S CA 0.903 59.157 58.200 0.090 0.000 0.984 43 S CB -0.196 63.041 63.200 0.060 0.000 0.874 43 S HN 0.331 nan 8.310 nan 0.000 0.451 44 E N 1.206 121.450 120.200 0.072 0.000 2.209 44 E HA -0.120 4.229 4.350 -0.000 0.000 0.196 44 E C 0.292 176.937 176.600 0.075 0.000 0.993 44 E CA 0.382 56.818 56.400 0.061 0.000 0.819 44 E CB -0.339 29.389 29.700 0.047 0.000 0.745 44 E HN 0.417 nan 8.360 nan 0.000 0.477 45 N N 0.031 118.794 118.700 0.104 0.000 2.405 45 N HA 0.046 4.786 4.740 -0.000 0.000 0.260 45 N C 0.167 175.766 175.510 0.149 0.000 1.152 45 N CA 0.319 53.445 53.050 0.126 0.000 0.948 45 N CB 1.447 40.026 38.487 0.154 0.000 1.111 45 N HN 0.019 nan 8.380 nan 0.000 0.485 46 A N 3.416 126.307 122.820 0.119 0.000 2.072 46 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 46 A C 1.352 179.038 177.584 0.170 0.000 1.156 46 A CA 0.812 52.920 52.037 0.118 0.000 0.701 46 A CB 0.157 19.200 19.000 0.073 0.000 0.816 46 A HN 0.581 nan 8.150 nan 0.000 0.458 47 D N -1.801 118.708 120.400 0.181 0.000 2.249 47 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 47 D C 1.503 177.961 176.300 0.262 0.000 0.962 47 D CA 0.790 54.925 54.000 0.226 0.000 0.860 47 D CB -0.301 40.605 40.800 0.177 0.000 0.955 47 D HN 0.491 nan 8.370 nan 0.000 0.505 48 Y N 1.887 122.246 120.300 0.098 0.000 2.200 48 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 48 Y C 1.972 177.907 175.900 0.058 0.000 1.137 48 Y CA 1.543 59.686 58.100 0.073 0.000 1.163 48 Y CB -0.228 38.269 38.460 0.061 0.000 0.988 48 Y HN 0.005 nan 8.280 nan 0.000 0.518 49 Q N -1.768 118.066 119.800 0.057 0.000 2.049 49 Q HA -0.202 4.138 4.340 -0.000 0.000 0.198 49 Q C 2.079 178.083 176.000 0.007 0.000 0.971 49 Q CA 1.648 57.420 55.803 -0.051 0.000 0.833 49 Q CB -0.746 28.007 28.738 0.026 0.000 0.896 49 Q HN 0.585 nan 8.270 nan 0.000 0.434 50 Y N 2.320 122.620 120.300 0.001 0.000 2.128 50 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 50 Y C 1.786 177.689 175.900 0.004 0.000 1.154 50 Y CA 1.482 59.586 58.100 0.006 0.000 1.149 50 Y CB -0.311 38.164 38.460 0.024 0.000 0.976 50 Y HN 0.080 nan 8.280 nan 0.000 0.505 51 N N 0.687 119.254 118.700 -0.222 0.000 2.309 51 N HA -0.168 4.572 4.740 -0.000 0.000 0.182 51 N C 1.869 177.238 175.510 -0.235 0.000 1.018 51 N CA 1.277 54.152 53.050 -0.292 0.000 0.876 51 N CB -0.300 38.168 38.487 -0.032 0.000 0.972 51 N HN 0.501 nan 8.380 nan 0.000 0.434 52 K N 1.685 121.964 120.400 -0.201 0.000 2.057 52 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 52 K C 2.003 178.496 176.600 -0.178 0.000 1.050 52 K CA 1.141 57.309 56.287 -0.198 0.000 0.935 52 K CB 0.077 32.408 32.500 -0.280 0.000 0.715 52 K HN -0.019 nan 8.250 nan 0.000 0.439 53 K N 0.808 121.092 120.400 -0.193 0.000 2.002 53 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 53 K C 2.319 178.813 176.600 -0.177 0.000 1.048 53 K CA 1.337 57.533 56.287 -0.151 0.000 0.930 53 K CB -0.161 32.282 32.500 -0.096 0.000 0.714 53 K HN 0.039 nan 8.250 nan 0.000 0.438 54 R N 0.772 121.080 120.500 -0.320 0.000 2.170 54 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 54 R C 2.371 178.585 176.300 -0.143 0.000 1.145 54 R CA 1.404 57.351 56.100 -0.256 0.000 0.984 54 R CB -0.216 29.837 30.300 -0.412 0.000 0.869 54 R HN 0.350 nan 8.270 nan 0.000 0.455 55 L N 0.187 121.325 121.223 -0.142 0.000 2.179 55 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 55 L C 2.240 179.070 176.870 -0.066 0.000 1.096 55 L CA 1.148 55.938 54.840 -0.084 0.000 0.779 55 L CB -0.073 41.941 42.059 -0.073 0.000 0.922 55 L HN 0.012 nan 8.230 nan 0.000 0.443 56 R N -0.163 120.291 120.500 -0.077 0.000 2.075 56 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 56 R C 2.122 178.397 176.300 -0.042 0.000 1.126 56 R CA 1.808 57.874 56.100 -0.057 0.000 0.963 56 R CB -0.285 29.979 30.300 -0.060 0.000 0.858 56 R HN 0.520 nan 8.270 nan 0.000 0.435 57 E N 0.508 120.682 120.200 -0.044 0.000 2.077 57 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 57 E C 2.067 178.661 176.600 -0.009 0.000 0.989 57 E CA 1.025 57.411 56.400 -0.022 0.000 0.800 57 E CB -0.137 29.553 29.700 -0.017 0.000 0.746 57 E HN 0.325 nan 8.360 nan 0.000 0.452 58 I N 1.953 122.513 120.570 -0.016 0.000 2.142 58 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 58 I C 1.962 178.077 176.117 -0.004 0.000 1.078 58 I CA 1.280 62.580 61.300 -0.000 0.000 1.343 58 I CB -0.167 37.827 38.000 -0.010 0.000 1.046 58 I HN 0.016 nan 8.210 nan 0.000 0.405 59 D N 0.106 120.493 120.400 -0.022 0.000 2.263 59 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 59 D C 2.191 178.478 176.300 -0.023 0.000 0.971 59 D CA 0.833 54.813 54.000 -0.034 0.000 0.867 59 D CB -0.114 40.659 40.800 -0.045 0.000 0.929 59 D HN 0.298 nan 8.370 nan 0.000 0.492 60 R N 0.561 121.055 120.500 -0.009 0.000 2.061 60 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 60 R C 2.316 178.639 176.300 0.038 0.000 1.140 60 R CA 1.137 57.239 56.100 0.004 0.000 0.940 60 R CB 0.006 30.303 30.300 -0.005 0.000 0.839 60 R HN -0.079 nan 8.270 nan 0.000 0.429 61 R N 0.155 120.684 120.500 0.049 0.000 2.152 61 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 61 R C 1.772 178.128 176.300 0.093 0.000 1.117 61 R CA 1.320 57.483 56.100 0.105 0.000 0.981 61 R CB -0.394 29.965 30.300 0.098 0.000 0.870 61 R HN 0.100 nan 8.270 nan 0.000 0.451 62 V N 1.017 120.952 119.914 0.034 0.000 2.392 62 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 62 V C 2.563 178.640 176.094 -0.029 0.000 1.059 62 V CA 2.250 64.543 62.300 -0.011 0.000 1.051 62 V CB -0.725 31.060 31.823 -0.064 0.000 0.658 62 V HN 0.425 nan 8.190 nan 0.000 0.455 63 R N -0.755 119.742 120.500 -0.005 0.000 2.062 63 R HA -0.203 4.137 4.340 -0.000 0.000 0.231 63 R C 2.429 178.756 176.300 0.045 0.000 1.136 63 R CA 2.138 58.236 56.100 -0.002 0.000 0.948 63 R CB -0.566 29.741 30.300 0.011 0.000 0.845 63 R HN 0.576 nan 8.270 nan 0.000 0.430 64 Y N 0.992 121.271 120.300 -0.035 0.000 2.097 64 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 64 Y C 2.107 177.991 175.900 -0.027 0.000 1.152 64 Y CA 1.653 59.737 58.100 -0.027 0.000 1.136 64 Y CB -0.305 38.141 38.460 -0.023 0.000 0.975 64 Y HN 0.104 nan 8.280 nan 0.000 0.498 65 L N 0.263 121.443 121.223 -0.072 0.000 1.990 65 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 65 L C 2.497 179.262 176.870 -0.174 0.000 1.072 65 L CA 2.582 57.323 54.840 -0.166 0.000 0.755 65 L CB -1.354 40.688 42.059 -0.029 0.000 0.889 65 L HN 0.312 nan 8.230 nan 0.000 0.432 66 T N -0.113 114.374 114.554 -0.112 0.000 2.665 66 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 66 T C 1.733 176.370 174.700 -0.106 0.000 1.035 66 T CA 2.015 64.054 62.100 -0.102 0.000 1.151 66 T CB -0.286 68.519 68.868 -0.104 0.000 0.862 66 T HN 0.535 nan 8.240 nan 0.000 0.438 67 K N 0.904 121.228 120.400 -0.127 0.000 2.103 67 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 67 K C 2.376 178.887 176.600 -0.150 0.000 1.052 67 K CA 1.523 57.742 56.287 -0.112 0.000 0.945 67 K CB -0.891 31.559 32.500 -0.082 0.000 0.722 67 K HN 0.412 nan 8.250 nan 0.000 0.443 68 C N 1.453 120.579 119.300 -0.289 0.000 2.419 68 C HA 0.092 4.552 4.460 -0.000 0.000 0.283 68 C C 2.644 177.576 174.990 -0.097 0.000 1.373 68 C CA 0.194 59.047 59.018 -0.274 0.000 1.781 68 C CB -0.903 26.532 27.740 -0.509 0.000 1.886 68 C HN 0.473 nan 8.230 nan 0.000 0.520 69 M N 0.898 120.451 119.600 -0.078 0.000 2.117 69 M HA -0.163 4.316 4.480 -0.000 0.000 0.262 69 M C 2.208 178.587 176.300 0.131 0.000 1.065 69 M CA 1.795 57.115 55.300 0.033 0.000 1.114 69 M CB -0.458 32.109 32.600 -0.055 0.000 1.361 69 M HN 0.439 nan 8.290 nan 0.000 0.408 70 E N 0.035 120.261 120.200 0.043 0.000 2.158 70 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 70 E C 1.427 178.043 176.600 0.027 0.000 0.982 70 E CA 0.846 57.271 56.400 0.042 0.000 0.823 70 E CB 0.155 29.861 29.700 0.010 0.000 0.766 70 E HN 0.450 nan 8.360 nan 0.000 0.468 71 N N -0.154 118.550 118.700 0.006 0.000 2.392 71 N HA 0.021 4.761 4.740 -0.000 0.000 0.177 71 N C 0.139 175.652 175.510 0.004 0.000 1.066 71 N CA 0.066 53.114 53.050 -0.002 0.000 0.895 71 N CB 0.236 38.715 38.487 -0.015 0.000 0.988 71 N HN 0.053 nan 8.380 nan 0.000 0.457 72 L N 1.177 122.416 121.223 0.028 0.000 2.476 72 L HA 0.146 4.486 4.340 -0.000 0.000 0.255 72 L C 0.210 177.076 176.870 -0.007 0.000 1.218 72 L CA 0.517 55.379 54.840 0.037 0.000 0.819 72 L CB 0.447 42.573 42.059 0.112 0.000 1.119 72 L HN -0.038 nan 8.230 nan 0.000 0.485 73 K N 2.489 122.872 120.400 -0.028 0.000 2.468 73 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 73 K C -1.371 175.182 176.600 -0.077 0.000 0.932 73 K CA -0.650 55.590 56.287 -0.078 0.000 0.794 73 K CB 1.853 34.319 32.500 -0.056 0.000 1.241 73 K HN 0.298 nan 8.250 nan 0.000 0.428 74 I N 0.297 120.776 120.570 -0.151 0.000 2.532 74 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 74 I C -0.047 176.076 176.117 0.010 0.000 1.014 74 I CA -1.019 60.223 61.300 -0.097 0.000 1.340 74 I CB 1.127 39.004 38.000 -0.206 0.000 1.422 74 I HN 0.168 nan 8.210 nan 0.000 0.528 75 V N 3.449 123.429 119.914 0.110 0.000 2.260 75 V HA 0.163 4.283 4.120 -0.000 0.000 0.263 75 V C -0.369 175.837 176.094 0.187 0.000 1.036 75 V CA -0.359 62.047 62.300 0.177 0.000 0.874 75 V CB 0.448 32.503 31.823 0.387 0.000 1.116 75 V HN 0.683 nan 8.190 nan 0.000 0.454 76 D N 2.875 123.355 120.400 0.133 0.000 2.498 76 D HA 0.121 4.761 4.640 -0.000 0.000 0.229 76 D C -0.783 175.664 176.300 0.244 0.000 1.188 76 D CA 0.405 54.492 54.000 0.146 0.000 1.028 76 D CB -0.071 40.786 40.800 0.094 0.000 1.087 76 D HN 0.570 nan 8.370 nan 0.000 0.510 77 Y N 1.111 121.463 120.300 0.087 0.000 2.425 77 Y HA 0.347 4.897 4.550 -0.000 0.000 0.344 77 Y C -0.193 175.757 175.900 0.083 0.000 0.969 77 Y CA -0.676 57.465 58.100 0.067 0.000 1.052 77 Y CB 1.331 39.824 38.460 0.055 0.000 1.215 77 Y HN 0.066 nan 8.280 nan 0.000 0.451 78 S N 5.158 120.327 115.700 -0.885 0.000 2.745 78 S HA 0.304 4.774 4.470 -0.000 0.000 0.292 78 S C -2.053 172.015 174.600 -0.888 0.000 1.127 78 S CA -1.273 56.544 58.200 -0.637 0.000 1.007 78 S CB 1.299 64.279 63.200 -0.366 0.000 1.165 78 S HN 0.602 nan 8.310 nan 0.000 0.544 79 P HA -0.185 nan 4.420 nan 0.000 0.218 79 P C 1.339 178.514 177.300 -0.209 0.000 1.146 79 P CA 1.295 64.246 63.100 -0.249 0.000 0.820 79 P CB -0.038 31.611 31.700 -0.086 0.000 0.778 80 Q N -0.323 119.353 119.800 -0.207 0.000 1.943 80 Q HA -0.228 4.111 4.340 -0.000 0.000 0.213 80 Q C 0.723 176.811 176.000 0.147 0.000 1.017 80 Q CA 1.413 57.236 55.803 0.033 0.000 0.874 80 Q CB -1.132 27.702 28.738 0.159 0.000 0.960 80 Q HN 0.347 nan 8.270 nan 0.000 0.417 81 Q N 1.275 121.314 119.800 0.399 0.000 2.452 81 Q HA 0.142 4.482 4.340 -0.000 0.000 0.230 81 Q C -0.629 175.528 176.000 0.261 0.000 1.180 81 Q CA 0.232 56.229 55.803 0.323 0.000 0.914 81 Q CB 0.625 29.507 28.738 0.240 0.000 1.408 81 Q HN 0.209 nan 8.270 nan 0.000 0.520 82 E N 0.168 120.427 120.200 0.099 0.000 2.450 82 E HA 0.640 4.990 4.350 -0.000 0.000 0.248 82 E C 0.444 177.083 176.600 0.066 0.000 0.930 82 E CA -0.182 56.212 56.400 -0.009 0.000 0.854 82 E CB 0.931 30.630 29.700 -0.002 0.000 1.355 82 E HN 0.417 nan 8.360 nan 0.000 0.402 83 G N 0.737 109.594 108.800 0.094 0.000 3.079 83 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 83 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 83 G C -0.132 174.773 174.900 0.009 0.000 1.335 83 G CA 0.195 45.333 45.100 0.064 0.000 0.822 83 G HN 0.406 nan 8.290 nan 0.000 0.545 84 K N 1.030 121.375 120.400 -0.092 0.000 2.174 84 K HA 0.533 4.853 4.320 -0.000 0.000 0.275 84 K C 1.597 177.809 176.600 -0.646 0.000 1.015 84 K CA 0.014 56.131 56.287 -0.283 0.000 0.933 84 K CB 2.243 34.643 32.500 -0.166 0.000 1.025 84 K HN 0.084 nan 8.250 nan 0.000 0.463 85 V N 3.991 123.661 119.914 -0.406 0.000 2.343 85 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 85 V C 1.616 177.578 176.094 -0.219 0.000 1.051 85 V CA 1.867 64.007 62.300 -0.267 0.000 1.036 85 V CB -1.022 30.746 31.823 -0.093 0.000 0.654 85 V HN 0.854 nan 8.190 nan 0.000 0.451 86 F N -0.235 119.860 119.950 0.242 0.000 2.487 86 F HA -0.312 4.215 4.527 -0.000 0.000 0.271 86 F C 0.756 176.790 175.800 0.390 0.000 1.202 86 F CA 1.638 59.783 58.000 0.241 0.000 1.515 86 F CB -1.461 37.648 39.000 0.181 0.000 0.796 86 F HN 0.179 nan 8.300 nan 0.000 0.520 87 F N 0.311 120.681 119.950 0.701 0.000 2.593 87 F HA 0.568 5.095 4.527 -0.000 0.000 0.320 87 F C 0.930 176.942 175.800 0.354 0.000 1.060 87 F CA -1.614 56.611 58.000 0.375 0.000 0.940 87 F CB 1.781 40.955 39.000 0.290 0.000 1.268 87 F HN 0.613 nan 8.300 nan 0.000 0.475 88 G N 2.391 111.046 108.800 -0.241 0.000 2.361 88 G HA2 0.021 3.980 3.960 -0.000 0.000 0.294 88 G HA3 0.021 3.980 3.960 -0.000 0.000 0.294 88 G C -0.323 174.445 174.900 -0.220 0.000 1.004 88 G CA 0.455 45.411 45.100 -0.239 0.000 0.870 88 G HN 1.131 nan 8.290 nan 0.000 0.510 89 A N -0.491 122.094 122.820 -0.392 0.000 2.258 89 A HA 0.626 4.946 4.320 -0.000 0.000 0.316 89 A C -0.090 177.228 177.584 -0.443 0.000 1.279 89 A CA -0.761 50.851 52.037 -0.708 0.000 0.876 89 A CB 0.575 19.047 19.000 -0.880 0.000 1.170 89 A HN 0.491 nan 8.150 nan 0.000 0.520 90 W N 2.906 124.023 121.300 -0.305 0.000 2.446 90 W HA 0.439 5.099 4.660 -0.000 0.000 0.316 90 W C -0.147 176.246 176.519 -0.210 0.000 1.376 90 W CA 0.239 57.477 57.345 -0.177 0.000 1.300 90 W CB 0.947 30.332 29.460 -0.125 0.000 1.351 90 W HN 0.435 nan 8.180 nan 0.000 0.530 91 V N 3.742 123.629 119.914 -0.045 0.000 2.667 91 V HA 0.409 4.529 4.120 -0.000 0.000 0.308 91 V C -0.168 175.722 176.094 -0.340 0.000 1.048 91 V CA -1.378 60.816 62.300 -0.176 0.000 0.928 91 V CB 1.804 33.529 31.823 -0.164 0.000 1.004 91 V HN 0.382 nan 8.190 nan 0.000 0.444 92 E N 3.798 123.853 120.200 -0.243 0.000 2.199 92 E HA 0.734 5.084 4.350 -0.000 0.000 0.269 92 E C -0.980 175.499 176.600 -0.202 0.000 0.899 92 E CA -0.555 55.704 56.400 -0.235 0.000 0.772 92 E CB 2.684 32.326 29.700 -0.095 0.000 1.155 92 E HN 0.725 nan 8.360 nan 0.000 0.408 93 I N -1.383 119.061 120.570 -0.210 0.000 2.969 93 I HA 0.600 4.770 4.170 -0.000 0.000 0.307 93 I C -1.089 175.080 176.117 0.087 0.000 1.149 93 I CA -1.075 60.191 61.300 -0.056 0.000 1.008 93 I CB 2.267 40.179 38.000 -0.147 0.000 1.232 93 I HN 0.312 nan 8.210 nan 0.000 0.435 94 E N 2.591 122.936 120.200 0.241 0.000 2.263 94 E HA 0.531 4.881 4.350 -0.000 0.000 0.264 94 E C -1.212 175.563 176.600 0.291 0.000 0.923 94 E CA -0.903 55.649 56.400 0.254 0.000 0.802 94 E CB 1.537 31.378 29.700 0.235 0.000 1.228 94 E HN 0.478 nan 8.360 nan 0.000 0.417 95 N N 0.623 119.430 118.700 0.178 0.000 2.265 95 N HA 0.161 4.901 4.740 -0.000 0.000 0.300 95 N C -0.418 175.091 175.510 -0.002 0.000 1.148 95 N CA -0.367 52.699 53.050 0.027 0.000 0.772 95 N CB 1.636 40.183 38.487 0.100 0.000 1.434 95 N HN 0.436 nan 8.380 nan 0.000 0.481 96 D N 0.733 121.087 120.400 -0.076 0.000 2.097 96 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 96 D C 0.283 176.585 176.300 0.002 0.000 0.989 96 D CA 1.679 55.664 54.000 -0.025 0.000 0.827 96 D CB -0.041 40.725 40.800 -0.056 0.000 0.966 96 D HN 0.587 nan 8.370 nan 0.000 0.456 97 D N -0.450 119.945 120.400 -0.008 0.000 2.378 97 D HA 0.259 4.899 4.640 -0.000 0.000 0.227 97 D C 1.112 177.428 176.300 0.026 0.000 1.012 97 D CA 0.876 54.880 54.000 0.007 0.000 0.905 97 D CB 0.033 40.833 40.800 0.000 0.000 0.895 97 D HN 0.332 nan 8.370 nan 0.000 0.532 98 G N -0.151 108.674 108.800 0.041 0.000 2.327 98 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.159 98 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.159 98 G C -0.270 174.674 174.900 0.073 0.000 1.056 98 G CA -0.469 44.664 45.100 0.055 0.000 0.751 98 G HN 0.214 nan 8.290 nan 0.000 0.488 99 V N 1.783 121.762 119.914 0.108 0.000 2.364 99 V HA 0.736 4.856 4.120 -0.000 0.000 0.272 99 V C 0.731 176.925 176.094 0.166 0.000 1.036 99 V CA 0.307 62.696 62.300 0.148 0.000 0.880 99 V CB 1.244 33.199 31.823 0.219 0.000 0.991 99 V HN 0.871 nan 8.190 nan 0.000 0.460 100 T N 1.299 115.921 114.554 0.114 0.000 2.809 100 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 100 T C -0.867 173.893 174.700 0.100 0.000 0.992 100 T CA -0.599 61.553 62.100 0.088 0.000 0.957 100 T CB 1.398 70.296 68.868 0.049 0.000 0.942 100 T HN 0.687 nan 8.240 nan 0.000 0.439 101 H N 2.530 121.565 119.070 -0.059 0.000 2.947 101 H HA 0.419 4.975 4.556 -0.000 0.000 0.354 101 H C -0.364 174.812 175.328 -0.253 0.000 1.085 101 H CA -1.004 55.003 56.048 -0.069 0.000 1.253 101 H CB 1.900 31.661 29.762 -0.001 0.000 1.757 101 H HN 0.928 nan 8.280 nan 0.000 0.523 102 R N 2.920 123.598 120.500 0.298 0.000 2.580 102 R HA 0.525 4.865 4.340 -0.000 0.000 0.267 102 R C -1.086 175.151 176.300 -0.106 0.000 1.125 102 R CA -0.316 55.769 56.100 -0.024 0.000 1.188 102 R CB 0.805 31.241 30.300 0.226 0.000 1.155 102 R HN 0.417 nan 8.270 nan 0.000 0.586 103 F N -3.187 116.821 119.950 0.097 0.000 2.735 103 F HA 0.355 4.882 4.527 -0.000 0.000 0.316 103 F C -1.488 174.028 175.800 -0.473 0.000 1.093 103 F CA -1.292 56.588 58.000 -0.201 0.000 0.989 103 F CB 0.594 39.307 39.000 -0.478 0.000 1.246 103 F HN 0.767 nan 8.300 nan 0.000 0.463 104 R N 3.538 123.573 120.500 -0.775 0.000 2.514 104 R HA 0.830 5.170 4.340 -0.000 0.000 0.301 104 R C -1.481 174.457 176.300 -0.604 0.000 0.962 104 R CA -0.752 54.681 56.100 -1.111 0.000 0.882 104 R CB 1.518 30.353 30.300 -2.441 0.000 1.143 104 R HN 0.849 nan 8.270 nan 0.000 0.452 105 I N 6.026 126.332 120.570 -0.441 0.000 2.352 105 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 105 I C -0.042 175.775 176.117 -0.499 0.000 1.036 105 I CA -0.536 60.572 61.300 -0.320 0.000 1.336 105 I CB 1.273 39.213 38.000 -0.099 0.000 1.407 105 I HN 0.502 nan 8.210 nan 0.000 0.497 106 V N 2.893 122.586 119.914 -0.367 0.000 3.181 106 V HA 0.818 4.938 4.120 -0.000 0.000 0.308 106 V C 0.196 176.242 176.094 -0.080 0.000 1.214 106 V CA -0.844 61.229 62.300 -0.378 0.000 1.053 106 V CB 1.233 32.872 31.823 -0.306 0.000 1.069 106 V HN 0.710 nan 8.190 nan 0.000 0.441 107 G N -0.361 108.459 108.800 0.033 0.000 2.544 107 G HA2 0.238 4.198 3.960 -0.000 0.000 0.242 107 G HA3 0.238 4.198 3.960 -0.000 0.000 0.242 107 G C 0.024 174.967 174.900 0.073 0.000 1.247 107 G CA 0.414 45.584 45.100 0.118 0.000 0.840 107 G HN 1.261 nan 8.290 nan 0.000 0.578 108 Y N 0.545 120.839 120.300 -0.010 0.000 2.242 108 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 108 Y C 2.374 178.258 175.900 -0.026 0.000 1.137 108 Y CA 1.921 60.002 58.100 -0.031 0.000 1.181 108 Y CB 0.003 38.461 38.460 -0.004 0.000 0.989 108 Y HN 0.743 nan 8.280 nan 0.000 0.527 109 D N 0.376 120.655 120.400 -0.202 0.000 2.177 109 D HA -0.247 4.393 4.640 -0.000 0.000 0.189 109 D C 0.203 176.337 176.300 -0.276 0.000 1.002 109 D CA 1.831 55.665 54.000 -0.277 0.000 0.845 109 D CB -0.049 40.692 40.800 -0.098 0.000 0.960 109 D HN 0.215 nan 8.370 nan 0.000 0.447 110 E N -0.015 120.042 120.200 -0.239 0.000 2.437 110 E HA 0.251 4.601 4.350 -0.000 0.000 0.238 110 E C -0.978 175.218 176.600 -0.674 0.000 0.969 110 E CA -0.444 55.689 56.400 -0.446 0.000 0.759 110 E CB 1.234 30.817 29.700 -0.195 0.000 1.283 110 E HN 0.317 nan 8.360 nan 0.000 0.416 111 I N 3.480 123.544 120.570 -0.844 0.000 2.569 111 I HA 0.555 4.725 4.170 -0.000 0.000 0.290 111 I C -1.703 173.984 176.117 -0.717 0.000 1.088 111 I CA -0.679 60.245 61.300 -0.627 0.000 1.047 111 I CB 0.976 38.868 38.000 -0.180 0.000 1.237 111 I HN 0.171 nan 8.210 nan 0.000 0.421 112 F N 4.009 124.009 119.950 0.083 0.000 2.715 112 F HA 0.540 5.067 4.527 -0.000 0.000 0.318 112 F C 1.269 177.090 175.800 0.035 0.000 1.141 112 F CA -0.927 57.111 58.000 0.064 0.000 0.950 112 F CB 1.014 40.038 39.000 0.038 0.000 1.374 112 F HN 0.390 nan 8.300 nan 0.000 0.477 113 G N -0.194 108.717 108.800 0.184 0.000 2.843 113 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.205 113 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.205 113 G C 1.059 175.944 174.900 -0.026 0.000 1.160 113 G CA 0.260 45.307 45.100 -0.088 0.000 0.819 113 G HN 0.552 nan 8.290 nan 0.000 0.516 114 R N -0.250 120.347 120.500 0.161 0.000 2.046 114 R HA 0.185 4.525 4.340 -0.000 0.000 0.223 114 R C 2.311 178.727 176.300 0.192 0.000 1.179 114 R CA 1.123 57.316 56.100 0.154 0.000 0.952 114 R CB -0.177 30.236 30.300 0.189 0.000 0.843 114 R HN 0.206 nan 8.270 nan 0.000 0.439 115 K N 0.493 121.045 120.400 0.252 0.000 2.063 115 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 115 K C -0.792 176.007 176.600 0.331 0.000 1.039 115 K CA 1.328 57.776 56.287 0.267 0.000 0.957 115 K CB 0.420 33.045 32.500 0.209 0.000 0.764 115 K HN 0.212 nan 8.250 nan 0.000 0.447 116 D N -1.026 119.481 120.400 0.179 0.000 2.931 116 D HA 0.082 4.721 4.640 -0.000 0.000 0.215 116 D C -1.161 175.238 176.300 0.164 0.000 1.297 116 D CA -0.576 53.456 54.000 0.054 0.000 0.892 116 D CB 0.644 41.264 40.800 -0.298 0.000 1.642 116 D HN 0.290 nan 8.370 nan 0.000 0.560 117 Y N 0.402 120.662 120.300 -0.066 0.000 2.833 117 Y HA 0.586 5.136 4.550 -0.000 0.000 0.339 117 Y C -0.640 175.175 175.900 -0.142 0.000 1.032 117 Y CA -0.968 57.095 58.100 -0.061 0.000 1.450 117 Y CB 0.200 38.675 38.460 0.024 0.000 1.296 117 Y HN 0.171 nan 8.280 nan 0.000 0.535 118 I N 2.288 122.735 120.570 -0.206 0.000 2.533 118 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 118 I C -0.397 175.592 176.117 -0.213 0.000 1.056 118 I CA -0.985 60.116 61.300 -0.332 0.000 1.057 118 I CB 2.566 40.217 38.000 -0.582 0.000 1.240 118 I HN 0.338 nan 8.210 nan 0.000 0.423 119 S N 5.574 121.180 115.700 -0.157 0.000 2.585 119 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 119 S C 0.942 175.514 174.600 -0.047 0.000 1.241 119 S CA -0.702 57.464 58.200 -0.055 0.000 1.041 119 S CB 2.145 65.340 63.200 -0.008 0.000 0.987 119 S HN 0.706 nan 8.310 nan 0.000 0.512 120 I N 0.296 120.904 120.570 0.064 0.000 2.394 120 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 120 I C 0.253 176.380 176.117 0.015 0.000 1.136 120 I CA 1.143 62.496 61.300 0.089 0.000 1.425 120 I CB -0.136 38.001 38.000 0.228 0.000 1.079 120 I HN 0.631 nan 8.210 nan 0.000 0.425 121 D N 1.522 121.927 120.400 0.009 0.000 2.494 121 D HA 0.007 4.647 4.640 -0.000 0.000 0.249 121 D C 0.433 176.696 176.300 -0.061 0.000 1.223 121 D CA 0.187 54.175 54.000 -0.020 0.000 0.865 121 D CB -0.360 40.435 40.800 -0.008 0.000 0.974 121 D HN 0.267 nan 8.370 nan 0.000 0.491 122 S N -1.533 114.117 115.700 -0.083 0.000 2.537 122 S HA 0.503 4.973 4.470 -0.000 0.000 0.301 122 S C -2.000 172.530 174.600 -0.116 0.000 1.092 122 S CA -1.508 56.617 58.200 -0.125 0.000 1.048 122 S CB 3.006 66.093 63.200 -0.188 0.000 1.053 122 S HN -0.311 nan 8.310 nan 0.000 0.501 123 P HA -0.214 nan 4.420 nan 0.000 0.214 123 P C 1.667 178.913 177.300 -0.091 0.000 1.172 123 P CA 1.480 64.537 63.100 -0.073 0.000 0.925 123 P CB -0.069 31.598 31.700 -0.054 0.000 0.793 124 M N -0.662 118.834 119.600 -0.174 0.000 2.144 124 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 124 M C 1.863 178.046 176.300 -0.194 0.000 1.067 124 M CA 2.185 57.345 55.300 -0.233 0.000 1.095 124 M CB -1.124 31.171 32.600 -0.509 0.000 1.365 124 M HN -0.137 nan 8.290 nan 0.000 0.406 125 A N 0.032 122.724 122.820 -0.214 0.000 2.015 125 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 125 A C 2.141 179.703 177.584 -0.037 0.000 1.163 125 A CA 1.373 53.335 52.037 -0.124 0.000 0.646 125 A CB -0.535 18.398 19.000 -0.111 0.000 0.806 125 A HN 0.532 nan 8.150 nan 0.000 0.448 126 R N -0.334 120.143 120.500 -0.039 0.000 2.055 126 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 126 R C 2.554 178.865 176.300 0.018 0.000 1.143 126 R CA 1.369 57.465 56.100 -0.005 0.000 0.945 126 R CB -1.172 29.122 30.300 -0.012 0.000 0.841 126 R HN 0.470 nan 8.270 nan 0.000 0.429 127 A N 1.627 124.459 122.820 0.022 0.000 1.851 127 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 127 A C 2.099 179.721 177.584 0.063 0.000 1.195 127 A CA 1.331 53.400 52.037 0.053 0.000 0.622 127 A CB -0.582 18.467 19.000 0.082 0.000 0.831 127 A HN 0.120 nan 8.150 nan 0.000 0.444 128 L N -0.495 120.763 121.223 0.058 0.000 2.456 128 L HA -0.052 4.288 4.340 -0.000 0.000 0.224 128 L C 2.048 178.954 176.870 0.061 0.000 1.148 128 L CA 0.734 55.617 54.840 0.072 0.000 0.825 128 L CB -1.236 40.879 42.059 0.092 0.000 0.937 128 L HN 0.389 nan 8.230 nan 0.000 0.450 129 L N 0.155 121.413 121.223 0.058 0.000 1.978 129 L HA -0.271 4.069 4.340 -0.000 0.000 0.235 129 L C 1.205 178.130 176.870 0.091 0.000 1.094 129 L CA 1.923 56.812 54.840 0.082 0.000 0.814 129 L CB -0.353 41.751 42.059 0.075 0.000 0.911 129 L HN 0.184 nan 8.230 nan 0.000 0.442 130 K N 0.045 120.497 120.400 0.087 0.000 2.540 130 K HA 0.332 4.652 4.320 -0.000 0.000 0.218 130 K C -1.010 175.623 176.600 0.055 0.000 1.017 130 K CA -0.127 56.210 56.287 0.083 0.000 1.029 130 K CB 0.512 33.096 32.500 0.139 0.000 1.348 130 K HN 0.133 nan 8.250 nan 0.000 0.508 131 K N 1.400 121.818 120.400 0.031 0.000 2.468 131 K HA 0.203 4.523 4.320 -0.000 0.000 0.252 131 K C -0.781 175.831 176.600 0.021 0.000 0.932 131 K CA -0.869 55.441 56.287 0.038 0.000 0.794 131 K CB 2.287 34.822 32.500 0.058 0.000 1.241 131 K HN 0.225 nan 8.250 nan 0.000 0.428 132 E N 0.681 120.896 120.200 0.025 0.000 2.455 132 E HA -0.096 4.254 4.350 -0.000 0.000 0.259 132 E C 0.920 177.530 176.600 0.018 0.000 1.245 132 E CA 0.407 56.818 56.400 0.018 0.000 1.013 132 E CB 0.672 30.385 29.700 0.021 0.000 0.978 132 E HN 0.368 nan 8.360 nan 0.000 0.479 133 V N 0.819 120.741 119.914 0.014 0.000 3.099 133 V HA -0.034 4.086 4.120 -0.000 0.000 0.269 133 V C 0.797 176.897 176.094 0.011 0.000 1.150 133 V CA 2.166 64.474 62.300 0.012 0.000 1.165 133 V CB -0.827 31.003 31.823 0.012 0.000 0.756 133 V HN 0.606 nan 8.190 nan 0.000 0.527 134 G N 0.352 109.158 108.800 0.009 0.000 5.233 134 G HA2 0.216 4.176 3.960 -0.000 0.000 0.203 134 G HA3 0.216 4.176 3.960 -0.000 0.000 0.203 134 G C -0.486 174.410 174.900 -0.006 0.000 0.734 134 G CA 0.184 45.280 45.100 -0.007 0.000 0.662 134 G HN 0.523 nan 8.290 nan 0.000 0.468 135 D N 0.701 121.129 120.400 0.046 0.000 2.388 135 D HA 0.420 5.060 4.640 -0.000 0.000 0.254 135 D C -0.413 175.991 176.300 0.173 0.000 1.111 135 D CA -0.441 53.603 54.000 0.074 0.000 0.993 135 D CB 1.709 42.555 40.800 0.076 0.000 1.118 135 D HN -0.006 nan 8.370 nan 0.000 0.502 136 L N 1.670 123.014 121.223 0.201 0.000 2.287 136 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 136 L C 0.428 177.431 176.870 0.222 0.000 1.055 136 L CA -0.624 54.426 54.840 0.350 0.000 0.863 136 L CB 0.824 43.089 42.059 0.344 0.000 1.245 136 L HN 0.313 nan 8.230 nan 0.000 0.432 137 A N 2.557 125.515 122.820 0.230 0.000 2.304 137 A HA 0.769 5.089 4.320 -0.000 0.000 0.301 137 A C -0.279 177.410 177.584 0.176 0.000 1.132 137 A CA -0.522 51.628 52.037 0.188 0.000 0.819 137 A CB 1.485 20.610 19.000 0.208 0.000 1.094 137 A HN 0.467 nan 8.150 nan 0.000 0.492 138 V N 2.946 122.942 119.914 0.136 0.000 2.715 138 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 138 V C -0.668 175.507 176.094 0.134 0.000 1.054 138 V CA -0.068 62.291 62.300 0.100 0.000 0.928 138 V CB 1.862 33.715 31.823 0.050 0.000 1.007 138 V HN 1.665 nan 8.190 nan 0.000 0.437 139 V N 4.808 124.802 119.914 0.133 0.000 2.733 139 V HA 0.762 4.882 4.120 -0.000 0.000 0.306 139 V C -1.455 174.688 176.094 0.081 0.000 1.084 139 V CA -0.655 61.732 62.300 0.145 0.000 0.905 139 V CB 2.295 34.295 31.823 0.294 0.000 1.010 139 V HN 0.930 nan 8.190 nan 0.000 0.424 140 N N 2.846 121.577 118.700 0.052 0.000 2.265 140 N HA 0.859 5.599 4.740 -0.000 0.000 0.300 140 N C -0.519 175.005 175.510 0.023 0.000 1.148 140 N CA -0.110 52.956 53.050 0.027 0.000 0.772 140 N CB 2.199 40.693 38.487 0.012 0.000 1.434 140 N HN 1.177 nan 8.380 nan 0.000 0.481 141 T N -2.242 112.321 114.554 0.015 0.000 2.749 141 T HA 0.382 4.732 4.350 -0.000 0.000 0.310 141 T C -2.316 172.386 174.700 0.004 0.000 1.496 141 T CA -0.879 61.226 62.100 0.009 0.000 1.006 141 T CB 0.874 69.751 68.868 0.015 0.000 1.457 141 T HN 0.095 nan 8.240 nan 0.000 0.497 142 P HA -0.203 nan 4.420 nan 0.000 0.222 142 P C 1.291 178.591 177.300 -0.001 0.000 0.821 142 P CA 2.885 65.984 63.100 -0.002 0.000 1.062 142 P CB -0.268 31.431 31.700 -0.002 0.000 0.720 143 A N -1.557 121.263 122.820 0.001 0.000 2.238 143 A HA 0.314 4.634 4.320 -0.000 0.000 0.210 143 A C 1.342 178.925 177.584 -0.002 0.000 1.179 143 A CA 0.601 52.637 52.037 -0.002 0.000 0.827 143 A CB -0.872 18.129 19.000 0.000 0.000 0.856 143 A HN 0.323 nan 8.150 nan 0.000 0.488 144 G N 1.633 110.437 108.800 0.005 0.000 2.394 144 G HA2 0.444 4.404 3.960 -0.000 0.000 0.298 144 G HA3 0.444 4.404 3.960 -0.000 0.000 0.298 144 G C -0.227 174.672 174.900 -0.002 0.000 1.087 144 G CA -0.323 44.784 45.100 0.011 0.000 1.035 144 G HN 0.591 nan 8.290 nan 0.000 0.420 145 E N 1.581 121.763 120.200 -0.031 0.000 2.158 145 E HA 0.709 5.059 4.350 -0.000 0.000 0.271 145 E C -0.695 175.832 176.600 -0.122 0.000 0.911 145 E CA -1.082 55.284 56.400 -0.056 0.000 0.767 145 E CB 2.172 31.837 29.700 -0.060 0.000 1.120 145 E HN 0.448 nan 8.360 nan 0.000 0.405 146 A N 2.340 125.069 122.820 -0.152 0.000 2.547 146 A HA 0.561 4.881 4.320 -0.000 0.000 0.297 146 A C -0.966 176.376 177.584 -0.402 0.000 1.056 146 A CA -0.750 51.055 52.037 -0.386 0.000 0.688 146 A CB 1.908 20.627 19.000 -0.468 0.000 1.282 146 A HN 0.726 nan 8.150 nan 0.000 0.400 147 S N 1.345 116.655 115.700 -0.650 0.000 2.502 147 S HA 0.862 5.332 4.470 -0.000 0.000 0.304 147 S C -1.059 173.093 174.600 -0.746 0.000 1.097 147 S CA -0.548 57.358 58.200 -0.490 0.000 1.045 147 S CB 0.961 63.927 63.200 -0.390 0.000 1.019 147 S HN 0.716 nan 8.310 nan 0.000 0.481 148 W N 1.426 122.620 121.300 -0.177 0.000 3.033 148 W HA 0.450 5.110 4.660 -0.000 0.000 0.336 148 W C -1.820 174.645 176.519 -0.090 0.000 1.173 148 W CA -0.933 56.309 57.345 -0.172 0.000 1.185 148 W CB 2.072 31.517 29.460 -0.024 0.000 1.425 148 W HN 0.657 nan 8.180 nan 0.000 0.536 149 Y N 0.996 121.475 120.300 0.299 0.000 2.335 149 Y HA 0.337 4.886 4.550 -0.000 0.000 0.338 149 Y C 0.468 176.442 175.900 0.123 0.000 0.977 149 Y CA -1.504 56.692 58.100 0.159 0.000 1.114 149 Y CB 0.904 39.426 38.460 0.103 0.000 1.182 149 Y HN -0.140 nan 8.280 nan 0.000 0.463 150 V N 4.916 124.988 119.914 0.263 0.000 2.521 150 V HA 0.003 4.123 4.120 -0.000 0.000 0.286 150 V C 0.738 176.884 176.094 0.086 0.000 1.034 150 V CA 0.271 62.647 62.300 0.127 0.000 1.045 150 V CB 0.644 32.520 31.823 0.088 0.000 0.974 150 V HN 0.824 nan 8.190 nan 0.000 0.480 151 N N 3.145 121.871 118.700 0.043 0.000 2.531 151 N HA 0.304 5.044 4.740 -0.000 0.000 0.223 151 N C 0.179 175.692 175.510 0.005 0.000 1.023 151 N CA 0.872 53.939 53.050 0.028 0.000 1.124 151 N CB 0.679 39.179 38.487 0.022 0.000 1.427 151 N HN 0.718 nan 8.380 nan 0.000 0.558 152 A N 0.411 123.224 122.820 -0.013 0.000 2.414 152 A HA 0.672 4.992 4.320 -0.000 0.000 0.306 152 A C -1.397 176.174 177.584 -0.021 0.000 1.054 152 A CA -0.432 51.599 52.037 -0.009 0.000 0.724 152 A CB 1.250 20.247 19.000 -0.005 0.000 1.267 152 A HN 0.198 nan 8.150 nan 0.000 0.418 153 I N 1.546 122.111 120.570 -0.008 0.000 2.330 153 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 153 I C -0.195 175.928 176.117 0.010 0.000 1.001 153 I CA 0.240 61.521 61.300 -0.032 0.000 1.193 153 I CB 1.560 39.549 38.000 -0.018 0.000 1.345 153 I HN 0.659 nan 8.210 nan 0.000 0.461 154 E N 5.972 126.162 120.200 -0.017 0.000 2.185 154 E HA 0.370 4.720 4.350 -0.000 0.000 0.261 154 E C -1.549 175.082 176.600 0.051 0.000 0.879 154 E CA -0.623 55.809 56.400 0.053 0.000 0.756 154 E CB 1.520 31.242 29.700 0.037 0.000 1.152 154 E HN 0.349 nan 8.360 nan 0.000 0.416 155 Y N 2.066 122.433 120.300 0.112 0.000 2.369 155 Y HA 0.424 4.974 4.550 -0.000 0.000 0.337 155 Y C -0.031 175.923 175.900 0.089 0.000 0.961 155 Y CA -0.495 57.682 58.100 0.127 0.000 1.186 155 Y CB 0.934 39.447 38.460 0.088 0.000 1.139 155 Y HN 0.242 nan 8.280 nan 0.000 0.494 156 V N 0.000 120.063 119.914 0.248 0.000 2.409 156 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 156 V CA 0.000 62.386 62.300 0.142 0.000 1.235 156 V CB 0.000 31.862 31.823 0.065 0.000 1.184 156 V HN 0.000 nan 8.190 nan 0.000 0.556