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 1a3a_1_A DATA FIRST_RESID 4 DATA SEQUENCE LFKLGAENIF LGRKAATKEE AIRFAGEQLV KGGYVEPEYV QAMLDREKLT DATA SEQUENCE PTYLGESIAV PHGTVEAKDR VLKTGVVFCQ YPEGVRFGEE EDDIARLVIG DATA SEQUENCE IAARNNEHIQ VITSLTNALD DESVIERLAH TTSVDEVLEL LAGRK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.952 176.870 0.136 0.000 1.165 4 L CA 0.000 54.865 54.840 0.042 0.000 0.813 4 L CB 0.000 42.105 42.059 0.077 0.000 0.961 5 F N -0.502 119.459 119.950 0.018 0.000 2.529 5 F HA 0.751 5.275 4.527 -0.004 0.000 0.320 5 F C -0.017 175.800 175.800 0.028 0.000 1.118 5 F CA -1.080 56.936 58.000 0.025 0.000 0.915 5 F CB 0.919 39.919 39.000 0.002 0.000 1.161 5 F HN -0.197 nan 8.300 nan 0.000 0.445 6 K N 2.767 123.334 120.400 0.279 0.000 2.126 6 K HA 0.655 4.973 4.320 -0.004 0.000 0.257 6 K C -1.584 175.175 176.600 0.265 0.000 1.007 6 K CA -0.863 55.534 56.287 0.183 0.000 0.928 6 K CB 1.442 34.043 32.500 0.168 0.000 1.013 6 K HN 0.743 nan 8.250 nan 0.000 0.473 7 L N 0.768 122.082 121.223 0.150 0.000 2.470 7 L HA 0.574 4.912 4.340 -0.004 0.000 0.268 7 L C -0.720 176.182 176.870 0.053 0.000 0.964 7 L CA 0.098 55.017 54.840 0.131 0.000 0.839 7 L CB 2.002 44.135 42.059 0.124 0.000 1.276 7 L HN 0.766 nan 8.230 nan 0.000 0.403 8 G N 1.548 110.372 108.800 0.040 0.000 2.687 8 G HA2 0.553 4.510 3.960 -0.004 0.000 0.291 8 G HA3 0.553 4.510 3.960 -0.004 0.000 0.291 8 G C 0.206 175.088 174.900 -0.030 0.000 1.420 8 G CA -0.048 45.055 45.100 0.004 0.000 0.796 8 G HN 0.795 nan 8.290 nan 0.000 0.485 9 A N -0.538 122.253 122.820 -0.047 0.000 1.948 9 A HA -0.086 4.232 4.320 -0.004 0.000 0.220 9 A C 1.904 179.401 177.584 -0.146 0.000 1.177 9 A CA 2.450 54.435 52.037 -0.088 0.000 0.636 9 A CB -0.619 18.343 19.000 -0.064 0.000 0.815 9 A HN 0.773 nan 8.150 nan 0.000 0.449 10 E N 0.446 120.598 120.200 -0.081 0.000 2.160 10 E HA -0.217 4.131 4.350 -0.004 0.000 0.195 10 E C 0.695 177.224 176.600 -0.119 0.000 0.991 10 E CA 1.360 57.718 56.400 -0.070 0.000 0.810 10 E CB -0.136 29.581 29.700 0.029 0.000 0.742 10 E HN 0.827 nan 8.360 nan 0.000 0.466 11 N N 0.221 118.885 118.700 -0.060 0.000 2.328 11 N HA 0.107 4.844 4.740 -0.004 0.000 0.247 11 N C -0.409 175.078 175.510 -0.039 0.000 1.165 11 N CA -0.062 53.018 53.050 0.051 0.000 0.873 11 N CB 0.217 38.815 38.487 0.185 0.000 1.125 11 N HN 0.069 nan 8.380 nan 0.000 0.513 12 I N 0.774 121.132 120.570 -0.352 0.000 2.406 12 I HA 0.363 4.531 4.170 -0.004 0.000 0.290 12 I C -1.062 174.766 176.117 -0.482 0.000 0.999 12 I CA -0.864 60.360 61.300 -0.125 0.000 1.124 12 I CB 1.030 39.006 38.000 -0.040 0.000 1.289 12 I HN -0.169 nan 8.210 nan 0.000 0.441 13 F N 6.919 126.993 119.950 0.206 0.000 2.443 13 F HA 0.440 4.965 4.527 -0.004 0.000 0.369 13 F C -0.106 175.698 175.800 0.008 0.000 1.090 13 F CA -0.432 57.644 58.000 0.126 0.000 1.129 13 F CB 0.764 39.905 39.000 0.235 0.000 1.367 13 F HN 0.114 nan 8.300 nan 0.000 0.465 14 L N 1.922 123.199 121.223 0.091 0.000 2.399 14 L HA 0.563 4.900 4.340 -0.004 0.000 0.266 14 L C 1.200 178.046 176.870 -0.040 0.000 1.114 14 L CA -0.614 54.242 54.840 0.028 0.000 0.804 14 L CB 1.021 43.110 42.059 0.049 0.000 1.146 14 L HN 0.841 nan 8.230 nan 0.000 0.451 15 G N 1.260 110.007 108.800 -0.088 0.000 2.273 15 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.280 15 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.280 15 G C 0.247 175.037 174.900 -0.185 0.000 1.047 15 G CA -0.229 44.811 45.100 -0.101 0.000 0.869 15 G HN 0.452 nan 8.290 nan 0.000 0.502 16 R N -0.293 119.976 120.500 -0.385 0.000 2.560 16 R HA 0.651 4.989 4.340 -0.004 0.000 0.270 16 R C 0.549 176.635 176.300 -0.355 0.000 1.074 16 R CA -0.068 55.694 56.100 -0.564 0.000 1.140 16 R CB 0.767 30.371 30.300 -1.160 0.000 1.073 16 R HN 0.445 nan 8.270 nan 0.000 0.527 17 K N 0.093 120.410 120.400 -0.138 0.000 2.422 17 K HA 0.732 5.049 4.320 -0.004 0.000 0.251 17 K C -1.295 175.420 176.600 0.192 0.000 0.933 17 K CA -0.713 55.639 56.287 0.110 0.000 0.798 17 K CB 2.619 35.135 32.500 0.025 0.000 1.238 17 K HN 0.679 nan 8.250 nan 0.000 0.428 18 A N 0.687 123.616 122.820 0.182 0.000 2.517 18 A HA 0.644 4.962 4.320 -0.004 0.000 0.297 18 A C -0.218 177.345 177.584 -0.034 0.000 1.050 18 A CA -0.446 51.616 52.037 0.041 0.000 0.694 18 A CB 1.521 20.500 19.000 -0.035 0.000 1.277 18 A HN 0.739 nan 8.150 nan 0.000 0.400 19 A N 0.945 123.738 122.820 -0.045 0.000 2.021 19 A HA 0.445 4.763 4.320 -0.004 0.000 0.216 19 A C 1.213 178.737 177.584 -0.100 0.000 1.163 19 A CA 1.971 53.972 52.037 -0.058 0.000 0.676 19 A CB -0.281 18.692 19.000 -0.045 0.000 0.818 19 A HN 1.947 nan 8.150 nan 0.000 0.453 20 T N -3.950 110.526 114.554 -0.131 0.000 2.896 20 T HA 0.435 4.783 4.350 -0.004 0.000 0.297 20 T C 0.534 175.064 174.700 -0.283 0.000 1.108 20 T CA -0.158 61.828 62.100 -0.189 0.000 1.004 20 T CB 1.752 70.524 68.868 -0.160 0.000 1.159 20 T HN 0.285 nan 8.240 nan 0.000 0.499 21 K N 0.673 120.801 120.400 -0.453 0.000 2.147 21 K HA -0.115 4.203 4.320 -0.004 0.000 0.205 21 K C 1.353 177.676 176.600 -0.462 0.000 1.049 21 K CA 1.523 57.328 56.287 -0.803 0.000 0.936 21 K CB -0.271 31.319 32.500 -1.517 0.000 0.722 21 K HN 0.589 nan 8.250 nan 0.000 0.446 22 E N 1.557 121.577 120.200 -0.300 0.000 2.077 22 E HA -0.212 4.135 4.350 -0.004 0.000 0.193 22 E C 1.987 178.532 176.600 -0.092 0.000 0.989 22 E CA 1.650 57.949 56.400 -0.169 0.000 0.800 22 E CB -0.079 29.540 29.700 -0.134 0.000 0.746 22 E HN 0.590 nan 8.360 nan 0.000 0.452 23 E N 0.328 120.476 120.200 -0.087 0.000 2.077 23 E HA -0.209 4.139 4.350 -0.004 0.000 0.193 23 E C 1.937 178.567 176.600 0.050 0.000 0.989 23 E CA 1.136 57.526 56.400 -0.016 0.000 0.800 23 E CB -0.109 29.574 29.700 -0.029 0.000 0.746 23 E HN 0.258 nan 8.360 nan 0.000 0.452 24 A N 0.935 123.754 122.820 -0.003 0.000 1.898 24 A HA -0.103 4.215 4.320 -0.004 0.000 0.216 24 A C 2.164 179.876 177.584 0.214 0.000 1.181 24 A CA 1.156 53.256 52.037 0.106 0.000 0.620 24 A CB -0.519 18.422 19.000 -0.098 0.000 0.819 24 A HN 0.342 nan 8.150 nan 0.000 0.442 25 I N -0.972 119.681 120.570 0.138 0.000 2.226 25 I HA -0.245 3.922 4.170 -0.004 0.000 0.245 25 I C 2.708 178.872 176.117 0.079 0.000 1.100 25 I CA 1.662 63.036 61.300 0.125 0.000 1.374 25 I CB -0.318 37.717 38.000 0.058 0.000 1.057 25 I HN 0.375 nan 8.210 nan 0.000 0.413 26 R N 0.776 121.313 120.500 0.061 0.000 2.081 26 R HA -0.236 4.101 4.340 -0.004 0.000 0.235 26 R C 2.453 178.790 176.300 0.061 0.000 1.131 26 R CA 1.786 57.913 56.100 0.045 0.000 0.960 26 R CB -0.423 29.898 30.300 0.034 0.000 0.856 26 R HN 0.249 nan 8.270 nan 0.000 0.436 27 F N 1.090 121.034 119.950 -0.010 0.000 2.095 27 F HA -0.154 4.371 4.527 -0.004 0.000 0.298 27 F C 2.133 177.872 175.800 -0.101 0.000 1.104 27 F CA 1.678 59.649 58.000 -0.047 0.000 1.232 27 F CB -0.567 38.429 39.000 -0.007 0.000 0.987 27 F HN 0.130 nan 8.300 nan 0.000 0.475 28 A N 0.405 123.221 122.820 -0.006 0.000 1.883 28 A HA -0.089 4.228 4.320 -0.004 0.000 0.217 28 A C 2.510 180.005 177.584 -0.150 0.000 1.186 28 A CA 1.851 53.818 52.037 -0.116 0.000 0.624 28 A CB -1.859 17.177 19.000 0.059 0.000 0.822 28 A HN 0.534 nan 8.150 nan 0.000 0.444 29 G N -0.590 108.181 108.800 -0.049 0.000 2.446 29 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.217 29 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.217 29 G C 1.419 176.284 174.900 -0.058 0.000 1.168 29 G CA 1.053 46.159 45.100 0.009 0.000 0.771 29 G HN 0.659 nan 8.290 nan 0.000 0.551 30 E N -0.087 120.026 120.200 -0.146 0.000 2.118 30 E HA -0.138 4.210 4.350 -0.004 0.000 0.195 30 E C 2.717 179.179 176.600 -0.231 0.000 0.992 30 E CA 0.945 57.243 56.400 -0.170 0.000 0.804 30 E CB 0.008 29.593 29.700 -0.191 0.000 0.741 30 E HN 0.316 nan 8.360 nan 0.000 0.458 31 Q N 0.067 119.617 119.800 -0.416 0.000 2.230 31 Q HA -0.037 4.301 4.340 -0.004 0.000 0.202 31 Q C 2.266 178.233 176.000 -0.056 0.000 0.963 31 Q CA 0.735 56.326 55.803 -0.353 0.000 0.866 31 Q CB -0.025 28.211 28.738 -0.837 0.000 0.931 31 Q HN 0.371 nan 8.270 nan 0.000 0.452 32 L N -0.340 120.857 121.223 -0.043 0.000 2.156 32 L HA -0.116 4.221 4.340 -0.004 0.000 0.208 32 L C 2.277 179.222 176.870 0.125 0.000 1.095 32 L CA 0.453 55.347 54.840 0.091 0.000 0.770 32 L CB -0.332 41.732 42.059 0.009 0.000 0.914 32 L HN 0.004 nan 8.230 nan 0.000 0.439 33 V N -0.122 119.817 119.914 0.041 0.000 2.244 33 V HA -0.288 3.829 4.120 -0.004 0.000 0.244 33 V C 2.474 178.583 176.094 0.026 0.000 1.042 33 V CA 1.729 64.046 62.300 0.028 0.000 1.006 33 V CB -0.456 31.373 31.823 0.010 0.000 0.641 33 V HN 0.373 nan 8.190 nan 0.000 0.446 34 K N 0.144 120.553 120.400 0.015 0.000 2.113 34 K HA -0.164 4.154 4.320 -0.004 0.000 0.208 34 K C 1.973 178.602 176.600 0.048 0.000 1.047 34 K CA 1.538 57.840 56.287 0.026 0.000 0.928 34 K CB -0.597 31.917 32.500 0.024 0.000 0.716 34 K HN 0.573 nan 8.250 nan 0.000 0.446 35 G N -0.628 108.236 108.800 0.108 0.000 2.848 35 G HA2 0.042 4.000 3.960 -0.004 0.000 0.208 35 G HA3 0.042 4.000 3.960 -0.004 0.000 0.208 35 G C 0.838 175.634 174.900 -0.174 0.000 1.152 35 G CA 0.536 45.688 45.100 0.088 0.000 0.789 35 G HN 0.445 nan 8.290 nan 0.000 0.531 36 G N -1.133 107.596 108.800 -0.119 0.000 2.159 36 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.256 36 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.256 36 G C 0.862 175.607 174.900 -0.258 0.000 0.977 36 G CA 0.689 45.673 45.100 -0.193 0.000 0.652 36 G HN 0.445 nan 8.290 nan 0.000 0.531 37 Y N -0.068 120.203 120.300 -0.049 0.000 2.286 37 Y HA 0.344 4.891 4.550 -0.004 0.000 0.293 37 Y C 1.817 177.628 175.900 -0.147 0.000 1.124 37 Y CA 1.471 59.519 58.100 -0.086 0.000 1.178 37 Y CB 0.185 38.588 38.460 -0.095 0.000 1.010 37 Y HN 0.758 nan 8.280 nan 0.000 0.536 38 V N -3.642 116.269 119.914 -0.005 0.000 3.114 38 V HA 0.469 4.586 4.120 -0.004 0.000 0.308 38 V C -0.650 175.435 176.094 -0.015 0.000 1.168 38 V CA -1.544 60.698 62.300 -0.097 0.000 1.015 38 V CB 2.257 33.902 31.823 -0.296 0.000 1.050 38 V HN -0.154 nan 8.190 nan 0.000 0.433 39 E N 2.161 122.368 120.200 0.012 0.000 2.349 39 E HA 0.316 4.664 4.350 -0.004 0.000 0.262 39 E C -1.973 174.671 176.600 0.074 0.000 1.088 39 E CA -1.641 54.782 56.400 0.039 0.000 0.899 39 E CB 1.440 31.166 29.700 0.044 0.000 1.044 39 E HN 0.561 nan 8.360 nan 0.000 0.420 40 P HA -0.152 nan 4.420 nan 0.000 0.217 40 P C 0.610 177.951 177.300 0.068 0.000 1.148 40 P CA 1.253 64.386 63.100 0.055 0.000 0.828 40 P CB 0.296 32.014 31.700 0.030 0.000 0.783 41 E N -2.132 118.110 120.200 0.071 0.000 2.265 41 E HA -0.190 4.157 4.350 -0.004 0.000 0.196 41 E C 1.676 178.326 176.600 0.084 0.000 0.996 41 E CA 0.706 57.142 56.400 0.060 0.000 0.832 41 E CB -1.018 28.713 29.700 0.051 0.000 0.756 41 E HN 0.377 nan 8.360 nan 0.000 0.491 42 Y N 0.130 120.430 120.300 -0.000 0.000 2.352 42 Y HA -0.207 4.341 4.550 -0.004 0.000 0.292 42 Y C 1.803 177.696 175.900 -0.012 0.000 1.136 42 Y CA 0.807 58.906 58.100 -0.001 0.000 1.227 42 Y CB 0.082 38.549 38.460 0.013 0.000 0.991 42 Y HN -0.102 nan 8.280 nan 0.000 0.545 43 V N 0.020 119.991 119.914 0.096 0.000 2.287 43 V HA -0.342 3.775 4.120 -0.004 0.000 0.248 43 V C 2.287 178.342 176.094 -0.064 0.000 1.053 43 V CA 2.221 64.531 62.300 0.017 0.000 1.027 43 V CB -0.858 30.980 31.823 0.025 0.000 0.646 43 V HN 0.319 nan 8.190 nan 0.000 0.447 44 Q N 0.533 120.299 119.800 -0.056 0.000 2.170 44 Q HA -0.115 4.223 4.340 -0.004 0.000 0.203 44 Q C 2.093 178.014 176.000 -0.132 0.000 0.976 44 Q CA 1.989 57.746 55.803 -0.076 0.000 0.858 44 Q CB -0.625 28.083 28.738 -0.049 0.000 0.907 44 Q HN 0.612 nan 8.270 nan 0.000 0.433 45 A N -0.140 122.563 122.820 -0.195 0.000 1.933 45 A HA -0.177 4.140 4.320 -0.004 0.000 0.218 45 A C 2.067 179.445 177.584 -0.344 0.000 1.175 45 A CA 1.668 53.536 52.037 -0.280 0.000 0.628 45 A CB -0.509 18.258 19.000 -0.388 0.000 0.814 45 A HN 0.506 nan 8.150 nan 0.000 0.444 46 M N -0.727 118.645 119.600 -0.380 0.000 2.132 46 M HA -0.065 4.413 4.480 -0.004 0.000 0.263 46 M C 2.028 178.212 176.300 -0.194 0.000 1.065 46 M CA 1.293 56.414 55.300 -0.299 0.000 1.122 46 M CB -0.443 32.042 32.600 -0.192 0.000 1.365 46 M HN 0.359 nan 8.290 nan 0.000 0.411 47 L N -0.262 120.874 121.223 -0.145 0.000 2.093 47 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 47 L C 1.887 178.684 176.870 -0.122 0.000 1.085 47 L CA 0.834 55.606 54.840 -0.114 0.000 0.755 47 L CB -0.779 41.227 42.059 -0.089 0.000 0.904 47 L HN 0.261 nan 8.230 nan 0.000 0.435 48 D N -0.164 120.155 120.400 -0.134 0.000 2.117 48 D HA -0.180 4.457 4.640 -0.004 0.000 0.198 48 D C 2.207 178.424 176.300 -0.138 0.000 0.982 48 D CA 0.915 54.843 54.000 -0.120 0.000 0.828 48 D CB -0.107 40.626 40.800 -0.111 0.000 0.967 48 D HN 0.101 nan 8.370 nan 0.000 0.464 49 R N 1.391 121.774 120.500 -0.195 0.000 2.091 49 R HA -0.166 4.172 4.340 -0.004 0.000 0.238 49 R C 1.876 178.061 176.300 -0.192 0.000 1.136 49 R CA 1.575 57.532 56.100 -0.238 0.000 0.959 49 R CB -0.517 29.535 30.300 -0.412 0.000 0.856 49 R HN -0.024 nan 8.270 nan 0.000 0.437 50 E N 0.322 120.423 120.200 -0.165 0.000 2.204 50 E HA -0.136 4.211 4.350 -0.004 0.000 0.195 50 E C 1.064 177.617 176.600 -0.079 0.000 0.990 50 E CA 1.333 57.671 56.400 -0.103 0.000 0.821 50 E CB 0.091 29.740 29.700 -0.086 0.000 0.750 50 E HN 0.245 nan 8.360 nan 0.000 0.477 51 K N -0.389 119.961 120.400 -0.084 0.000 2.418 51 K HA 0.048 4.366 4.320 -0.004 0.000 0.195 51 K C 1.724 178.293 176.600 -0.051 0.000 1.035 51 K CA 0.370 56.618 56.287 -0.065 0.000 1.003 51 K CB 0.309 32.770 32.500 -0.065 0.000 0.793 51 K HN 0.290 nan 8.250 nan 0.000 0.494 52 L N -0.265 120.924 121.223 -0.058 0.000 2.269 52 L HA 0.061 4.398 4.340 -0.004 0.000 0.200 52 L C 0.285 177.142 176.870 -0.023 0.000 1.069 52 L CA 0.734 55.550 54.840 -0.041 0.000 0.804 52 L CB 0.314 42.342 42.059 -0.052 0.000 0.987 52 L HN -0.119 nan 8.230 nan 0.000 0.468 53 T N 0.724 115.262 114.554 -0.028 0.000 3.176 53 T HA 0.299 4.647 4.350 -0.004 0.000 0.337 53 T C -2.564 172.143 174.700 0.012 0.000 0.957 53 T CA -0.945 61.159 62.100 0.006 0.000 1.092 53 T CB 1.720 70.606 68.868 0.031 0.000 1.018 53 T HN -0.213 nan 8.240 nan 0.000 0.473 54 P HA 0.084 nan 4.420 nan 0.000 0.265 54 P C 0.916 178.293 177.300 0.129 0.000 1.187 54 P CA 0.028 63.173 63.100 0.075 0.000 0.766 54 P CB 0.397 32.151 31.700 0.090 0.000 0.820 55 T N -0.863 113.801 114.554 0.183 0.000 3.214 55 T HA 0.113 4.461 4.350 -0.004 0.000 0.264 55 T C 0.020 174.834 174.700 0.190 0.000 1.012 55 T CA -0.341 61.869 62.100 0.184 0.000 0.901 55 T CB -0.940 68.024 68.868 0.159 0.000 1.070 55 T HN 0.234 nan 8.240 nan 0.000 0.561 56 Y N 1.964 122.337 120.300 0.120 0.000 2.436 56 Y HA 0.443 4.991 4.550 -0.003 0.000 0.343 56 Y C 0.643 176.564 175.900 0.034 0.000 1.008 56 Y CA -1.838 56.301 58.100 0.065 0.000 1.241 56 Y CB 0.417 38.962 38.460 0.143 0.000 1.153 56 Y HN 0.146 nan 8.280 nan 0.000 0.521 57 L N 5.842 126.785 121.223 -0.467 0.000 2.509 57 L HA 0.263 4.601 4.340 -0.004 0.000 0.222 57 L C 1.196 177.721 176.870 -0.575 0.000 1.123 57 L CA 0.577 55.182 54.840 -0.390 0.000 0.856 57 L CB -0.739 41.199 42.059 -0.202 0.000 0.985 57 L HN 1.042 nan 8.230 nan 0.000 0.456 58 G N 0.167 108.263 108.800 -1.174 0.000 2.712 58 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.683 58 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.683 58 G C -0.064 174.674 174.900 -0.269 0.000 1.320 58 G CA -0.604 44.051 45.100 -0.742 0.000 0.847 58 G HN 0.206 nan 8.290 nan 0.000 0.553 59 E N -1.120 119.046 120.200 -0.056 0.000 2.360 59 E HA -0.263 4.084 4.350 -0.004 0.000 0.238 59 E C 1.134 177.755 176.600 0.035 0.000 1.186 59 E CA 1.895 58.301 56.400 0.009 0.000 0.719 59 E CB -1.904 27.790 29.700 -0.011 0.000 1.236 59 E HN 2.075 nan 8.360 nan 0.000 0.386 60 S N -2.808 112.956 115.700 0.108 0.000 3.361 60 S HA -0.246 4.222 4.470 -0.004 0.000 0.288 60 S C 0.486 175.118 174.600 0.054 0.000 1.269 60 S CA 1.322 59.594 58.200 0.120 0.000 0.976 60 S CB -1.318 61.927 63.200 0.075 0.000 1.162 60 S HN 0.484 nan 8.310 nan 0.000 0.643 61 I N 0.831 121.401 120.570 0.000 0.000 2.530 61 I HA 0.770 4.938 4.170 -0.004 0.000 0.297 61 I C 0.056 176.095 176.117 -0.130 0.000 1.011 61 I CA -0.520 60.736 61.300 -0.074 0.000 1.107 61 I CB 2.003 39.963 38.000 -0.066 0.000 1.285 61 I HN 0.253 nan 8.210 nan 0.000 0.436 62 A N 4.556 127.229 122.820 -0.244 0.000 2.435 62 A HA 0.813 5.130 4.320 -0.004 0.000 0.304 62 A C -0.697 176.749 177.584 -0.230 0.000 1.064 62 A CA -0.529 51.302 52.037 -0.344 0.000 0.727 62 A CB 1.901 20.267 19.000 -1.056 0.000 1.284 62 A HN 0.655 nan 8.150 nan 0.000 0.415 63 V N -0.706 119.159 119.914 -0.080 0.000 2.405 63 V HA 0.396 4.513 4.120 -0.004 0.000 0.253 63 V C -2.854 173.338 176.094 0.164 0.000 0.963 63 V CA -1.889 60.423 62.300 0.020 0.000 1.003 63 V CB 0.268 32.113 31.823 0.038 0.000 1.251 63 V HN 0.614 nan 8.190 nan 0.000 0.520 64 P HA 0.195 nan 4.420 nan 0.000 0.264 64 P C -0.346 177.029 177.300 0.125 0.000 1.193 64 P CA 0.995 64.150 63.100 0.091 0.000 0.763 64 P CB 0.364 32.130 31.700 0.110 0.000 0.810 65 H N 0.544 119.591 119.070 -0.038 0.000 2.943 65 H HA 0.646 5.199 4.556 -0.004 0.000 0.323 65 H C -0.151 175.059 175.328 -0.196 0.000 1.296 65 H CA -1.047 54.974 56.048 -0.044 0.000 1.155 65 H CB 0.590 30.322 29.762 -0.051 0.000 1.882 65 H HN 0.461 nan 8.280 nan 0.000 0.553 66 G N -0.280 108.415 108.800 -0.176 0.000 2.543 66 G HA2 0.463 4.420 3.960 -0.004 0.000 0.267 66 G HA3 0.463 4.420 3.960 -0.004 0.000 0.267 66 G C -0.305 174.452 174.900 -0.238 0.000 1.406 66 G CA -0.034 44.761 45.100 -0.508 0.000 1.048 66 G HN 0.883 nan 8.290 nan 0.000 0.548 67 T N -3.434 111.007 114.554 -0.190 0.000 2.952 67 T HA 0.387 4.734 4.350 -0.004 0.000 0.286 67 T C 1.213 175.921 174.700 0.014 0.000 1.024 67 T CA -0.014 62.035 62.100 -0.084 0.000 1.029 67 T CB 1.590 70.402 68.868 -0.093 0.000 1.094 67 T HN 0.677 nan 8.240 nan 0.000 0.515 68 V N 0.761 120.700 119.914 0.043 0.000 2.407 68 V HA -0.109 4.008 4.120 -0.004 0.000 0.248 68 V C 2.252 178.381 176.094 0.058 0.000 1.055 68 V CA 2.092 64.437 62.300 0.075 0.000 1.049 68 V CB -1.027 30.841 31.823 0.075 0.000 0.662 68 V HN 0.951 nan 8.190 nan 0.000 0.455 69 E N 1.055 121.274 120.200 0.032 0.000 2.209 69 E HA -0.060 4.288 4.350 -0.004 0.000 0.196 69 E C 1.886 178.509 176.600 0.038 0.000 0.993 69 E CA 1.448 57.864 56.400 0.026 0.000 0.819 69 E CB -0.455 29.248 29.700 0.006 0.000 0.745 69 E HN 0.708 nan 8.360 nan 0.000 0.477 70 A N 0.961 123.808 122.820 0.046 0.000 2.379 70 A HA 0.028 4.346 4.320 -0.004 0.000 0.236 70 A C 1.623 179.304 177.584 0.162 0.000 1.272 70 A CA 0.133 52.222 52.037 0.086 0.000 0.886 70 A CB -0.406 18.619 19.000 0.042 0.000 0.962 70 A HN 0.236 nan 8.150 nan 0.000 0.504 71 K N -0.100 120.380 120.400 0.132 0.000 2.113 71 K HA -0.205 4.112 4.320 -0.004 0.000 0.208 71 K C 0.273 176.937 176.600 0.108 0.000 1.047 71 K CA 1.911 58.280 56.287 0.137 0.000 0.928 71 K CB -0.308 32.255 32.500 0.103 0.000 0.716 71 K HN 0.145 nan 8.250 nan 0.000 0.446 72 D N 0.218 120.669 120.400 0.084 0.000 2.363 72 D HA 0.000 4.638 4.640 -0.004 0.000 0.226 72 D C 1.232 177.568 176.300 0.062 0.000 1.020 72 D CA 0.309 54.346 54.000 0.061 0.000 0.892 72 D CB 0.215 41.043 40.800 0.047 0.000 0.900 72 D HN 0.180 nan 8.370 nan 0.000 0.531 73 R N 0.011 120.568 120.500 0.096 0.000 2.317 73 R HA 0.134 4.471 4.340 -0.004 0.000 0.208 73 R C 0.018 176.342 176.300 0.040 0.000 0.914 73 R CA -0.007 56.154 56.100 0.102 0.000 1.060 73 R CB 0.285 30.694 30.300 0.182 0.000 1.015 73 R HN 0.031 nan 8.270 nan 0.000 0.498 74 V N 2.211 122.131 119.914 0.010 0.000 2.406 74 V HA 0.148 4.265 4.120 -0.004 0.000 0.272 74 V C 1.567 177.642 176.094 -0.031 0.000 1.043 74 V CA -0.100 62.147 62.300 -0.089 0.000 0.915 74 V CB 1.600 33.377 31.823 -0.076 0.000 0.988 74 V HN 0.083 nan 8.190 nan 0.000 0.466 75 L N 4.088 125.288 121.223 -0.039 0.000 2.298 75 L HA 0.269 4.607 4.340 -0.004 0.000 0.209 75 L C 0.749 177.611 176.870 -0.012 0.000 1.084 75 L CA 0.639 55.465 54.840 -0.024 0.000 0.816 75 L CB -0.004 42.031 42.059 -0.040 0.000 0.967 75 L HN 0.707 nan 8.230 nan 0.000 0.460 76 K N -1.178 119.232 120.400 0.017 0.000 2.562 76 K HA 0.381 4.698 4.320 -0.004 0.000 0.267 76 K C -1.091 175.618 176.600 0.182 0.000 0.938 76 K CA -0.655 55.671 56.287 0.064 0.000 0.840 76 K CB 1.236 33.742 32.500 0.009 0.000 1.390 76 K HN -0.350 nan 8.250 nan 0.000 0.428 77 T N 1.062 115.709 114.554 0.155 0.000 2.919 77 T HA 0.557 4.905 4.350 -0.004 0.000 0.302 77 T C 0.262 175.091 174.700 0.215 0.000 1.031 77 T CA 0.729 62.917 62.100 0.147 0.000 1.127 77 T CB 1.004 69.941 68.868 0.115 0.000 0.952 77 T HN 0.812 nan 8.240 nan 0.000 0.540 78 G N 0.486 109.294 108.800 0.014 0.000 2.342 78 G HA2 0.524 4.481 3.960 -0.004 0.000 0.297 78 G HA3 0.524 4.481 3.960 -0.004 0.000 0.297 78 G C -1.294 173.331 174.900 -0.458 0.000 1.313 78 G CA -0.149 44.829 45.100 -0.204 0.000 0.830 78 G HN 1.026 nan 8.290 nan 0.000 0.506 79 V N -2.712 116.868 119.914 -0.557 0.000 3.160 79 V HA 0.932 5.049 4.120 -0.004 0.000 0.310 79 V C -0.262 175.631 176.094 -0.334 0.000 1.181 79 V CA -0.679 61.339 62.300 -0.470 0.000 1.047 79 V CB 1.485 32.930 31.823 -0.631 0.000 1.068 79 V HN 1.952 nan 8.190 nan 0.000 0.441 80 V N -0.278 119.553 119.914 -0.139 0.000 2.483 80 V HA 0.671 4.788 4.120 -0.004 0.000 0.297 80 V C -0.703 175.504 176.094 0.189 0.000 1.027 80 V CA -0.440 61.920 62.300 0.100 0.000 0.855 80 V CB 1.135 33.032 31.823 0.123 0.000 0.995 80 V HN 1.068 nan 8.190 nan 0.000 0.424 81 F N 5.686 125.712 119.950 0.127 0.000 2.390 81 F HA 0.692 5.217 4.527 -0.003 0.000 0.361 81 F C 0.092 176.028 175.800 0.226 0.000 1.124 81 F CA -0.460 57.602 58.000 0.105 0.000 1.149 81 F CB 0.227 39.260 39.000 0.055 0.000 1.160 81 F HN 0.670 nan 8.300 nan 0.000 0.501 82 C N 6.537 125.712 119.300 -0.210 0.000 2.319 82 C HA 0.387 4.845 4.460 -0.004 0.000 0.323 82 C C -0.202 174.552 174.990 -0.394 0.000 1.277 82 C CA -0.855 58.111 59.018 -0.086 0.000 1.517 82 C CB 0.768 28.617 27.740 0.182 0.000 2.206 82 C HN 0.767 nan 8.230 nan 0.000 0.486 83 Q N 1.965 121.505 119.800 -0.433 0.000 2.290 83 Q HA 0.396 4.734 4.340 -0.004 0.000 0.259 83 Q C -1.780 173.951 176.000 -0.449 0.000 0.941 83 Q CA -0.242 55.332 55.803 -0.382 0.000 0.912 83 Q CB 0.818 29.426 28.738 -0.216 0.000 1.244 83 Q HN 0.793 nan 8.270 nan 0.000 0.441 84 Y N 5.742 125.952 120.300 -0.150 0.000 2.863 84 Y HA 0.273 4.821 4.550 -0.004 0.000 0.348 84 Y C -1.830 174.008 175.900 -0.104 0.000 1.028 84 Y CA -2.067 55.973 58.100 -0.100 0.000 1.213 84 Y CB 1.393 39.814 38.460 -0.065 0.000 1.120 84 Y HN 0.689 nan 8.280 nan 0.000 0.598 85 P HA -0.181 nan 4.420 nan 0.000 0.217 85 P C 0.691 178.046 177.300 0.091 0.000 1.148 85 P CA 1.596 64.654 63.100 -0.069 0.000 0.828 85 P CB 0.419 32.133 31.700 0.023 0.000 0.783 86 E N -1.133 119.129 120.200 0.104 0.000 2.489 86 E HA 0.269 4.616 4.350 -0.004 0.000 0.193 86 E C 0.732 177.387 176.600 0.092 0.000 1.057 86 E CA 0.061 56.524 56.400 0.105 0.000 0.866 86 E CB -0.174 29.574 29.700 0.081 0.000 0.916 86 E HN 0.129 nan 8.360 nan 0.000 0.500 87 G N 0.365 109.229 108.800 0.106 0.000 2.731 87 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.686 87 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.686 87 G C -0.598 174.321 174.900 0.031 0.000 1.395 87 G CA -0.591 44.555 45.100 0.076 0.000 0.870 87 G HN 0.093 nan 8.290 nan 0.000 0.591 88 V N 1.950 121.857 119.914 -0.011 0.000 2.623 88 V HA 0.576 4.694 4.120 -0.004 0.000 0.304 88 V C 0.682 176.782 176.094 0.010 0.000 1.054 88 V CA -0.810 61.451 62.300 -0.065 0.000 0.882 88 V CB 1.837 33.534 31.823 -0.210 0.000 1.002 88 V HN 1.013 nan 8.190 nan 0.000 0.424 89 R N 2.589 123.043 120.500 -0.077 0.000 2.351 89 R HA 0.238 4.576 4.340 -0.004 0.000 0.318 89 R C -0.263 175.940 176.300 -0.162 0.000 1.055 89 R CA 0.253 56.285 56.100 -0.113 0.000 0.968 89 R CB 0.217 30.434 30.300 -0.137 0.000 0.974 89 R HN 0.691 nan 8.270 nan 0.000 0.439 90 F N 2.150 121.920 119.950 -0.301 0.000 2.712 90 F HA 0.319 4.844 4.527 -0.003 0.000 0.297 90 F C 1.340 176.978 175.800 -0.270 0.000 1.114 90 F CA 0.467 58.329 58.000 -0.230 0.000 1.305 90 F CB 0.791 39.735 39.000 -0.092 0.000 1.086 90 F HN 0.663 nan 8.300 nan 0.000 0.599 91 G N -0.724 107.842 108.800 -0.390 0.000 2.583 91 G HA2 0.206 4.163 3.960 -0.004 0.000 0.280 91 G HA3 0.206 4.163 3.960 -0.004 0.000 0.280 91 G C 0.577 175.374 174.900 -0.171 0.000 1.376 91 G CA -0.201 44.717 45.100 -0.305 0.000 1.043 91 G HN -0.029 nan 8.290 nan 0.000 0.538 92 E N -0.185 119.962 120.200 -0.088 0.000 2.318 92 E HA 0.054 4.402 4.350 -0.004 0.000 0.193 92 E C 0.665 177.226 176.600 -0.066 0.000 0.998 92 E CA 0.620 56.983 56.400 -0.062 0.000 0.859 92 E CB 0.379 30.067 29.700 -0.020 0.000 0.812 92 E HN 0.555 nan 8.360 nan 0.000 0.492 93 E N 0.264 120.422 120.200 -0.070 0.000 2.243 93 E HA 0.103 4.450 4.350 -0.004 0.000 0.260 93 E C 0.641 177.199 176.600 -0.070 0.000 0.985 93 E CA -0.399 55.969 56.400 -0.053 0.000 0.858 93 E CB 1.250 30.937 29.700 -0.022 0.000 1.210 93 E HN -0.173 nan 8.360 nan 0.000 0.411 94 E N 0.996 121.167 120.200 -0.047 0.000 2.070 94 E HA -0.234 4.114 4.350 -0.004 0.000 0.197 94 E C 0.567 177.139 176.600 -0.046 0.000 1.004 94 E CA 1.852 58.225 56.400 -0.045 0.000 0.805 94 E CB -0.002 29.682 29.700 -0.027 0.000 0.744 94 E HN 0.384 nan 8.360 nan 0.000 0.451 95 D N 0.466 120.848 120.400 -0.029 0.000 2.336 95 D HA -0.012 4.625 4.640 -0.004 0.000 0.229 95 D C -0.428 175.854 176.300 -0.030 0.000 1.061 95 D CA 0.283 54.276 54.000 -0.011 0.000 0.875 95 D CB -0.101 40.711 40.800 0.019 0.000 0.904 95 D HN 0.183 nan 8.370 nan 0.000 0.525 96 D N 1.110 121.431 120.400 -0.131 0.000 2.845 96 D HA 0.056 4.694 4.640 -0.004 0.000 0.235 96 D C 0.299 176.307 176.300 -0.487 0.000 1.158 96 D CA -0.016 53.746 54.000 -0.396 0.000 0.990 96 D CB 0.279 40.756 40.800 -0.537 0.000 1.094 96 D HN 0.109 nan 8.370 nan 0.000 0.486 97 I N 1.007 121.478 120.570 -0.164 0.000 2.392 97 I HA 0.426 4.594 4.170 -0.004 0.000 0.295 97 I C 0.549 176.713 176.117 0.079 0.000 0.985 97 I CA -1.090 60.184 61.300 -0.043 0.000 1.221 97 I CB 1.349 39.355 38.000 0.009 0.000 1.366 97 I HN -0.010 nan 8.210 nan 0.000 0.467 98 A N 6.567 129.436 122.820 0.082 0.000 2.304 98 A HA 0.598 4.916 4.320 -0.004 0.000 0.323 98 A C 0.721 178.319 177.584 0.024 0.000 1.195 98 A CA -0.532 51.534 52.037 0.048 0.000 0.826 98 A CB 0.839 19.752 19.000 -0.145 0.000 1.184 98 A HN 0.798 nan 8.150 nan 0.000 0.496 99 R N 1.220 121.731 120.500 0.020 0.000 2.307 99 R HA 0.283 4.620 4.340 -0.004 0.000 0.200 99 R C -0.576 175.709 176.300 -0.026 0.000 0.893 99 R CA 0.384 56.493 56.100 0.016 0.000 1.042 99 R CB 0.242 30.520 30.300 -0.038 0.000 1.059 99 R HN 0.626 nan 8.270 nan 0.000 0.530 100 L N 1.602 122.781 121.223 -0.073 0.000 2.342 100 L HA 0.449 4.787 4.340 -0.004 0.000 0.276 100 L C -0.973 175.784 176.870 -0.187 0.000 0.997 100 L CA -0.819 53.913 54.840 -0.180 0.000 0.838 100 L CB 2.355 44.343 42.059 -0.118 0.000 1.224 100 L HN -0.214 nan 8.230 nan 0.000 0.416 101 V N 5.277 125.091 119.914 -0.167 0.000 2.350 101 V HA 0.412 4.530 4.120 -0.004 0.000 0.285 101 V C 0.072 176.099 176.094 -0.113 0.000 1.014 101 V CA -0.210 61.983 62.300 -0.178 0.000 0.831 101 V CB 1.902 33.683 31.823 -0.070 0.000 1.000 101 V HN 0.527 nan 8.190 nan 0.000 0.433 102 I N 4.749 125.255 120.570 -0.107 0.000 2.337 102 I HA 0.453 4.620 4.170 -0.004 0.000 0.285 102 I C 1.057 177.151 176.117 -0.039 0.000 1.041 102 I CA -0.149 61.118 61.300 -0.055 0.000 1.199 102 I CB 1.325 39.302 38.000 -0.038 0.000 1.370 102 I HN 0.664 nan 8.210 nan 0.000 0.470 103 G N 7.059 115.850 108.800 -0.014 0.000 2.403 103 G HA2 0.620 4.578 3.960 -0.004 0.000 0.259 103 G HA3 0.620 4.578 3.960 -0.004 0.000 0.259 103 G C -0.497 174.390 174.900 -0.023 0.000 1.244 103 G CA -0.263 44.846 45.100 0.017 0.000 0.849 103 G HN 0.513 nan 8.290 nan 0.000 0.532 104 I N 1.239 121.843 120.570 0.058 0.000 2.465 104 I HA 0.484 4.652 4.170 -0.004 0.000 0.291 104 I C 0.320 176.514 176.117 0.128 0.000 1.014 104 I CA -0.811 60.502 61.300 0.023 0.000 1.093 104 I CB 2.348 40.378 38.000 0.050 0.000 1.267 104 I HN 0.528 nan 8.210 nan 0.000 0.431 105 A N 5.473 128.267 122.820 -0.042 0.000 2.256 105 A HA 0.902 5.219 4.320 -0.004 0.000 0.317 105 A C -0.388 177.185 177.584 -0.019 0.000 1.318 105 A CA -0.320 51.622 52.037 -0.158 0.000 0.894 105 A CB 0.514 19.356 19.000 -0.262 0.000 1.165 105 A HN 0.824 nan 8.150 nan 0.000 0.525 106 A N 3.291 126.169 122.820 0.097 0.000 2.547 106 A HA 0.750 5.067 4.320 -0.004 0.000 0.297 106 A C -0.421 177.269 177.584 0.177 0.000 1.056 106 A CA -0.799 51.316 52.037 0.130 0.000 0.688 106 A CB 1.114 20.212 19.000 0.165 0.000 1.282 106 A HN 0.810 nan 8.150 nan 0.000 0.400 107 R N 2.041 122.619 120.500 0.130 0.000 2.500 107 R HA 0.577 4.914 4.340 -0.004 0.000 0.277 107 R C 0.710 177.094 176.300 0.141 0.000 1.026 107 R CA -0.273 55.907 56.100 0.134 0.000 1.058 107 R CB 0.478 30.831 30.300 0.088 0.000 1.078 107 R HN 0.905 nan 8.270 nan 0.000 0.509 108 N N 0.756 119.541 118.700 0.141 0.000 1.293 108 N HA -0.294 4.443 4.740 -0.004 0.000 0.140 108 N C -0.360 175.264 175.510 0.191 0.000 0.753 108 N CA 1.355 54.482 53.050 0.129 0.000 0.979 108 N CB -0.759 37.779 38.487 0.084 0.000 1.228 108 N HN 0.668 nan 8.380 nan 0.000 0.509 109 N N 2.274 121.052 118.700 0.131 0.000 2.328 109 N HA 0.116 4.854 4.740 -0.004 0.000 0.247 109 N C 0.121 175.572 175.510 -0.099 0.000 1.165 109 N CA 0.078 53.180 53.050 0.086 0.000 0.873 109 N CB 0.276 38.770 38.487 0.011 0.000 1.125 109 N HN 0.431 nan 8.380 nan 0.000 0.513 110 E N -0.347 119.872 120.200 0.031 0.000 2.418 110 E HA -0.157 4.190 4.350 -0.004 0.000 0.197 110 E C 1.315 177.897 176.600 -0.029 0.000 1.026 110 E CA 0.493 56.890 56.400 -0.006 0.000 0.862 110 E CB -0.072 29.658 29.700 0.049 0.000 0.799 110 E HN 0.641 nan 8.360 nan 0.000 0.518 111 H N -0.083 118.973 119.070 -0.024 0.000 2.421 111 H HA -0.095 4.458 4.556 -0.004 0.000 0.298 111 H C 1.884 177.132 175.328 -0.133 0.000 1.087 111 H CA 0.916 56.897 56.048 -0.112 0.000 1.330 111 H CB -0.132 29.462 29.762 -0.280 0.000 1.388 111 H HN 0.036 nan 8.280 nan 0.000 0.526 112 I N 1.117 121.256 120.570 -0.718 0.000 2.151 112 I HA -0.262 3.906 4.170 -0.004 0.000 0.243 112 I C 2.042 178.054 176.117 -0.175 0.000 1.080 112 I CA 1.529 62.575 61.300 -0.424 0.000 1.339 112 I CB -1.067 36.691 38.000 -0.404 0.000 1.039 112 I HN 0.377 nan 8.210 nan 0.000 0.409 113 Q N -0.018 119.708 119.800 -0.124 0.000 2.172 113 Q HA -0.060 4.277 4.340 -0.004 0.000 0.200 113 Q C 2.347 178.352 176.000 0.008 0.000 0.964 113 Q CA 0.805 56.582 55.803 -0.044 0.000 0.855 113 Q CB -0.437 28.285 28.738 -0.027 0.000 0.918 113 Q HN 0.351 nan 8.270 nan 0.000 0.444 114 V N 0.281 120.209 119.914 0.022 0.000 2.307 114 V HA -0.226 3.892 4.120 -0.004 0.000 0.245 114 V C 1.975 178.113 176.094 0.073 0.000 1.045 114 V CA 1.517 63.875 62.300 0.096 0.000 1.024 114 V CB -0.450 31.416 31.823 0.073 0.000 0.651 114 V HN 0.348 nan 8.190 nan 0.000 0.449 115 I N -0.052 120.522 120.570 0.006 0.000 2.226 115 I HA -0.237 3.931 4.170 -0.004 0.000 0.245 115 I C 2.559 178.685 176.117 0.014 0.000 1.100 115 I CA 1.769 63.069 61.300 0.000 0.000 1.374 115 I CB -0.647 37.334 38.000 -0.031 0.000 1.057 115 I HN 0.307 nan 8.210 nan 0.000 0.413 116 T N -0.335 114.220 114.554 0.002 0.000 2.684 116 T HA -0.224 4.123 4.350 -0.004 0.000 0.267 116 T C 2.133 176.851 174.700 0.029 0.000 1.036 116 T CA 1.963 64.065 62.100 0.005 0.000 1.148 116 T CB -0.270 68.591 68.868 -0.010 0.000 0.863 116 T HN 0.334 nan 8.240 nan 0.000 0.436 117 S N 0.583 116.316 115.700 0.055 0.000 2.359 117 S HA -0.048 4.420 4.470 -0.004 0.000 0.224 117 S C 2.042 176.708 174.600 0.110 0.000 1.035 117 S CA 1.082 59.327 58.200 0.075 0.000 1.018 117 S CB -0.509 62.757 63.200 0.109 0.000 0.876 117 S HN 0.423 nan 8.310 nan 0.000 0.448 118 L N 0.490 121.808 121.223 0.158 0.000 2.046 118 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 118 L C 2.857 179.777 176.870 0.082 0.000 1.077 118 L CA 1.587 56.519 54.840 0.154 0.000 0.747 118 L CB -1.104 41.028 42.059 0.122 0.000 0.896 118 L HN 0.313 nan 8.230 nan 0.000 0.432 119 T N -0.282 114.302 114.554 0.049 0.000 2.720 119 T HA -0.192 4.156 4.350 -0.004 0.000 0.268 119 T C 1.590 176.304 174.700 0.023 0.000 1.037 119 T CA 1.910 64.024 62.100 0.024 0.000 1.144 119 T CB -0.388 68.484 68.868 0.007 0.000 0.864 119 T HN 0.453 nan 8.240 nan 0.000 0.444 120 N N 0.650 119.365 118.700 0.024 0.000 2.331 120 N HA 0.078 4.816 4.740 -0.004 0.000 0.180 120 N C 2.023 177.544 175.510 0.019 0.000 1.019 120 N CA 0.663 53.722 53.050 0.015 0.000 0.881 120 N CB -0.064 38.427 38.487 0.008 0.000 0.972 120 N HN 0.313 nan 8.380 nan 0.000 0.435 121 A N 0.605 123.445 122.820 0.033 0.000 2.067 121 A HA 0.081 4.399 4.320 -0.004 0.000 0.217 121 A C 1.441 179.048 177.584 0.039 0.000 1.156 121 A CA 0.697 52.753 52.037 0.032 0.000 0.683 121 A CB -0.064 18.966 19.000 0.049 0.000 0.808 121 A HN 0.181 nan 8.150 nan 0.000 0.455 122 L N 0.592 121.842 121.223 0.045 0.000 3.062 122 L HA 0.118 4.456 4.340 -0.004 0.000 0.255 122 L C 1.145 178.033 176.870 0.030 0.000 1.274 122 L CA 0.069 54.937 54.840 0.047 0.000 1.047 122 L CB 0.220 42.316 42.059 0.061 0.000 1.402 122 L HN 0.454 nan 8.230 nan 0.000 0.550 123 D N -0.823 119.590 120.400 0.022 0.000 2.123 123 D HA -0.163 4.474 4.640 -0.004 0.000 0.200 123 D C 0.737 177.047 176.300 0.017 0.000 0.976 123 D CA 0.477 54.486 54.000 0.015 0.000 0.831 123 D CB 0.010 40.816 40.800 0.010 0.000 0.974 123 D HN 0.151 nan 8.370 nan 0.000 0.469 124 D N 1.327 121.738 120.400 0.020 0.000 2.382 124 D HA -0.057 4.581 4.640 -0.004 0.000 0.259 124 D C 1.051 177.368 176.300 0.029 0.000 1.224 124 D CA 0.049 54.062 54.000 0.022 0.000 0.894 124 D CB 1.187 41.999 40.800 0.019 0.000 1.127 124 D HN 0.237 nan 8.370 nan 0.000 0.487 125 E N 2.376 122.593 120.200 0.029 0.000 2.160 125 E HA -0.215 4.133 4.350 -0.004 0.000 0.195 125 E C 1.389 178.016 176.600 0.045 0.000 0.991 125 E CA 0.889 57.311 56.400 0.036 0.000 0.810 125 E CB 0.167 29.887 29.700 0.033 0.000 0.742 125 E HN 0.398 nan 8.360 nan 0.000 0.466 126 S N -0.830 114.894 115.700 0.040 0.000 2.406 126 S HA -0.080 4.388 4.470 -0.004 0.000 0.228 126 S C 1.856 176.487 174.600 0.051 0.000 1.020 126 S CA 0.855 59.081 58.200 0.044 0.000 0.965 126 S CB 0.031 63.251 63.200 0.033 0.000 0.798 126 S HN 0.211 nan 8.310 nan 0.000 0.488 127 V N 1.905 121.846 119.914 0.046 0.000 2.358 127 V HA -0.120 3.998 4.120 -0.004 0.000 0.246 127 V C 2.154 178.291 176.094 0.071 0.000 1.047 127 V CA 1.687 64.016 62.300 0.049 0.000 1.035 127 V CB -0.590 31.256 31.823 0.038 0.000 0.658 127 V HN 0.495 nan 8.190 nan 0.000 0.452 128 I N -0.300 120.314 120.570 0.072 0.000 2.179 128 I HA -0.190 3.977 4.170 -0.004 0.000 0.242 128 I C 2.676 178.851 176.117 0.097 0.000 1.088 128 I CA 1.346 62.697 61.300 0.086 0.000 1.357 128 I CB -0.448 37.593 38.000 0.068 0.000 1.051 128 I HN 0.297 nan 8.210 nan 0.000 0.409 129 E N 0.943 121.204 120.200 0.102 0.000 2.051 129 E HA -0.203 4.144 4.350 -0.004 0.000 0.192 129 E C 2.328 179.030 176.600 0.170 0.000 0.991 129 E CA 1.278 57.767 56.400 0.148 0.000 0.799 129 E CB -0.284 29.489 29.700 0.122 0.000 0.748 129 E HN 0.493 nan 8.360 nan 0.000 0.449 130 R N 0.337 120.909 120.500 0.121 0.000 2.073 130 R HA -0.035 4.303 4.340 -0.004 0.000 0.234 130 R C 2.688 179.059 176.300 0.119 0.000 1.134 130 R CA 0.891 57.058 56.100 0.113 0.000 0.952 130 R CB -0.399 29.945 30.300 0.073 0.000 0.850 130 R HN 0.140 nan 8.270 nan 0.000 0.433 131 L N 0.111 121.407 121.223 0.122 0.000 2.083 131 L HA -0.163 4.174 4.340 -0.004 0.000 0.209 131 L C 2.599 179.564 176.870 0.159 0.000 1.083 131 L CA 1.182 56.135 54.840 0.188 0.000 0.752 131 L CB -0.520 41.698 42.059 0.266 0.000 0.899 131 L HN 0.279 nan 8.230 nan 0.000 0.433 132 A N -1.370 121.466 122.820 0.027 0.000 2.015 132 A HA -0.181 4.137 4.320 -0.004 0.000 0.219 132 A C 1.836 179.124 177.584 -0.493 0.000 1.163 132 A CA 1.341 53.244 52.037 -0.223 0.000 0.646 132 A CB -0.422 18.406 19.000 -0.287 0.000 0.806 132 A HN 0.486 nan 8.150 nan 0.000 0.448 133 H N -1.958 117.157 119.070 0.075 0.000 3.170 133 H HA 0.124 4.677 4.556 -0.004 0.000 0.264 133 H C 0.428 175.788 175.328 0.053 0.000 1.113 133 H CA 0.514 56.595 56.048 0.055 0.000 1.194 133 H CB -0.123 29.665 29.762 0.044 0.000 1.553 133 H HN 0.362 nan 8.280 nan 0.000 0.538 134 T N 1.609 116.244 114.554 0.135 0.000 2.903 134 T HA 0.050 4.398 4.350 -0.004 0.000 0.314 134 T C 1.440 176.188 174.700 0.079 0.000 1.078 134 T CA 0.596 62.755 62.100 0.099 0.000 1.114 134 T CB 0.784 69.700 68.868 0.080 0.000 0.987 134 T HN 0.448 nan 8.240 nan 0.000 0.548 135 T N 0.245 114.834 114.554 0.059 0.000 3.085 135 T HA 0.313 4.661 4.350 -0.004 0.000 0.264 135 T C 0.550 175.269 174.700 0.031 0.000 1.019 135 T CA -0.349 61.778 62.100 0.044 0.000 0.910 135 T CB 0.207 69.097 68.868 0.037 0.000 1.059 135 T HN 0.415 nan 8.240 nan 0.000 0.542 136 S N 0.467 116.184 115.700 0.029 0.000 2.456 136 S HA 0.481 4.949 4.470 -0.004 0.000 0.316 136 S C 1.178 175.778 174.600 0.000 0.000 1.089 136 S CA -0.686 57.522 58.200 0.012 0.000 1.101 136 S CB 1.273 64.478 63.200 0.009 0.000 0.995 136 S HN 0.094 nan 8.310 nan 0.000 0.468 137 V N 4.642 124.550 119.914 -0.011 0.000 2.343 137 V HA -0.117 4.001 4.120 -0.004 0.000 0.247 137 V C 2.025 178.092 176.094 -0.045 0.000 1.051 137 V CA 2.087 64.367 62.300 -0.033 0.000 1.036 137 V CB -0.611 31.189 31.823 -0.038 0.000 0.654 137 V HN 0.807 nan 8.190 nan 0.000 0.451 138 D N -0.261 120.120 120.400 -0.031 0.000 2.116 138 D HA -0.240 4.398 4.640 -0.004 0.000 0.193 138 D C 2.181 178.459 176.300 -0.037 0.000 0.998 138 D CA 1.854 55.835 54.000 -0.031 0.000 0.836 138 D CB -0.193 40.595 40.800 -0.020 0.000 0.951 138 D HN 0.615 nan 8.370 nan 0.000 0.449 139 E N 0.287 120.470 120.200 -0.028 0.000 2.106 139 E HA -0.128 4.220 4.350 -0.004 0.000 0.192 139 E C 2.118 178.685 176.600 -0.055 0.000 0.984 139 E CA 0.606 56.990 56.400 -0.027 0.000 0.806 139 E CB 0.178 29.875 29.700 -0.005 0.000 0.750 139 E HN 0.010 nan 8.360 nan 0.000 0.458 140 V N 1.321 121.184 119.914 -0.086 0.000 2.287 140 V HA -0.288 3.830 4.120 -0.004 0.000 0.248 140 V C 2.465 178.443 176.094 -0.193 0.000 1.053 140 V CA 1.634 63.819 62.300 -0.192 0.000 1.027 140 V CB -0.470 31.171 31.823 -0.304 0.000 0.646 140 V HN 0.350 nan 8.190 nan 0.000 0.447 141 L N -0.304 120.838 121.223 -0.136 0.000 2.042 141 L HA -0.233 4.104 4.340 -0.004 0.000 0.210 141 L C 2.589 179.411 176.870 -0.081 0.000 1.076 141 L CA 2.075 56.853 54.840 -0.103 0.000 0.749 141 L CB -0.514 41.502 42.059 -0.072 0.000 0.893 141 L HN 0.422 nan 8.230 nan 0.000 0.432 142 E N 0.422 120.583 120.200 -0.066 0.000 2.072 142 E HA -0.196 4.152 4.350 -0.004 0.000 0.191 142 E C 2.334 178.905 176.600 -0.049 0.000 0.985 142 E CA 0.855 57.226 56.400 -0.049 0.000 0.801 142 E CB -0.002 29.677 29.700 -0.035 0.000 0.750 142 E HN 0.418 nan 8.360 nan 0.000 0.452 143 L N 0.340 121.529 121.223 -0.057 0.000 2.201 143 L HA -0.107 4.231 4.340 -0.004 0.000 0.212 143 L C 1.879 178.720 176.870 -0.049 0.000 1.105 143 L CA 0.646 55.460 54.840 -0.044 0.000 0.775 143 L CB 0.012 42.048 42.059 -0.039 0.000 0.913 143 L HN 0.227 nan 8.230 nan 0.000 0.440 144 L N -1.011 120.166 121.223 -0.076 0.000 2.700 144 L HA 0.203 4.541 4.340 -0.004 0.000 0.234 144 L C 2.181 179.009 176.870 -0.069 0.000 1.156 144 L CA -0.185 54.618 54.840 -0.061 0.000 0.946 144 L CB -0.029 41.983 42.059 -0.078 0.000 1.216 144 L HN 0.090 nan 8.230 nan 0.000 0.493 145 A N 0.129 122.909 122.820 -0.067 0.000 2.119 145 A HA 0.006 4.324 4.320 -0.004 0.000 0.217 145 A C 2.132 179.673 177.584 -0.071 0.000 1.153 145 A CA 1.278 53.272 52.037 -0.072 0.000 0.692 145 A CB -0.490 18.475 19.000 -0.058 0.000 0.799 145 A HN 0.409 nan 8.150 nan 0.000 0.458 146 G N 0.245 109.011 108.800 -0.056 0.000 2.920 146 G HA2 0.080 4.037 3.960 -0.004 0.000 0.208 146 G HA3 0.080 4.037 3.960 -0.004 0.000 0.208 146 G C 0.802 175.666 174.900 -0.059 0.000 1.159 146 G CA 0.021 45.091 45.100 -0.049 0.000 0.784 146 G HN 0.773 nan 8.290 nan 0.000 0.535 147 R N 0.384 120.834 120.500 -0.082 0.000 2.640 147 R HA 0.302 4.640 4.340 -0.004 0.000 0.270 147 R C -0.441 175.786 176.300 -0.121 0.000 1.024 147 R CA 0.195 56.234 56.100 -0.102 0.000 1.085 147 R CB 0.576 30.773 30.300 -0.171 0.000 0.963 147 R HN -0.151 nan 8.270 nan 0.000 0.426 148 K N 0.000 120.347 120.400 -0.089 0.000 2.780 148 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 148 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 148 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543