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 2hur_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIERTFSIIK PNAVAKNVIG NIFARFEAAG FKIVGTKMLH LTVEQARGFY DATA SEQUENCE AEHDGKPFFD GLVEFMTSGP IVVSVLEGEN AVQRHRDLLG ATNPANALAG DATA SEQUENCE TLRADYADSL TENGTHGSDS VESAAREIAY FFGEGEVCPR TR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.041 52.037 0.008 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 I N 1.631 122.204 120.570 0.005 0.000 2.533 3 I HA 0.243 4.413 4.170 0.000 0.000 0.284 3 I C 0.409 176.532 176.117 0.010 0.000 1.109 3 I CA 0.683 61.986 61.300 0.006 0.000 1.412 3 I CB 0.562 38.561 38.000 -0.002 0.000 1.396 3 I HN 0.656 nan 8.210 nan 0.000 0.543 4 E N 6.365 126.577 120.200 0.019 0.000 2.378 4 E HA 0.622 4.972 4.350 0.000 0.000 0.265 4 E C -0.946 175.656 176.600 0.003 0.000 0.932 4 E CA -1.132 55.278 56.400 0.017 0.000 0.795 4 E CB 2.064 31.783 29.700 0.032 0.000 1.296 4 E HN 0.446 nan 8.360 nan 0.000 0.438 5 R N 0.563 121.057 120.500 -0.010 0.000 2.480 5 R HA 0.434 4.774 4.340 0.000 0.000 0.306 5 R C -0.843 175.438 176.300 -0.031 0.000 0.958 5 R CA -0.419 55.654 56.100 -0.045 0.000 0.861 5 R CB 2.183 32.450 30.300 -0.055 0.000 1.171 5 R HN 0.366 nan 8.270 nan 0.000 0.445 6 T N 1.973 116.475 114.554 -0.086 0.000 2.942 6 T HA 0.492 4.842 4.350 0.000 0.000 0.289 6 T C -1.280 173.400 174.700 -0.033 0.000 1.044 6 T CA -0.548 61.530 62.100 -0.037 0.000 1.023 6 T CB 0.872 69.705 68.868 -0.059 0.000 1.123 6 T HN 0.376 nan 8.240 nan 0.000 0.512 7 F N 2.359 122.274 119.950 -0.058 0.000 2.421 7 F HA 0.651 5.178 4.527 0.001 0.000 0.337 7 F C 0.092 175.909 175.800 0.028 0.000 1.105 7 F CA -0.360 57.637 58.000 -0.005 0.000 1.049 7 F CB 1.357 40.453 39.000 0.161 0.000 1.139 7 F HN 0.494 nan 8.300 nan 0.000 0.479 8 S N 6.629 121.879 115.700 -0.751 0.000 2.526 8 S HA 0.737 5.207 4.470 0.000 0.000 0.293 8 S C -1.171 173.014 174.600 -0.691 0.000 1.092 8 S CA -0.621 57.284 58.200 -0.491 0.000 0.980 8 S CB 1.039 63.992 63.200 -0.411 0.000 1.048 8 S HN 0.602 nan 8.310 nan 0.000 0.483 9 I N 4.149 124.566 120.570 -0.255 0.000 2.498 9 I HA 0.466 4.636 4.170 0.000 0.000 0.290 9 I C -0.823 175.301 176.117 0.012 0.000 1.032 9 I CA -0.743 60.446 61.300 -0.186 0.000 1.073 9 I CB 2.001 39.963 38.000 -0.063 0.000 1.251 9 I HN 0.577 nan 8.210 nan 0.000 0.426 10 I N 6.351 126.915 120.570 -0.009 0.000 2.307 10 I HA 0.265 4.435 4.170 0.000 0.000 0.289 10 I C 0.238 176.333 176.117 -0.036 0.000 1.021 10 I CA -0.609 60.694 61.300 0.004 0.000 1.224 10 I CB 0.856 38.826 38.000 -0.049 0.000 1.376 10 I HN 0.505 nan 8.210 nan 0.000 0.470 11 K N 6.962 127.368 120.400 0.011 0.000 2.187 11 K HA 0.154 4.474 4.320 0.000 0.000 0.247 11 K C -1.598 174.944 176.600 -0.097 0.000 1.019 11 K CA -1.208 55.060 56.287 -0.033 0.000 0.893 11 K CB 0.229 32.809 32.500 0.133 0.000 1.025 11 K HN 0.222 nan 8.250 nan 0.000 0.500 12 P HA -0.247 nan 4.420 nan 0.000 0.216 12 P C 0.706 177.985 177.300 -0.035 0.000 1.150 12 P CA 1.413 64.375 63.100 -0.230 0.000 0.843 12 P CB -0.005 31.432 31.700 -0.438 0.000 0.787 13 N N -0.211 118.578 118.700 0.149 0.000 2.188 13 N HA -0.109 4.631 4.740 0.000 0.000 0.184 13 N C 1.607 177.159 175.510 0.070 0.000 1.018 13 N CA 1.731 54.879 53.050 0.163 0.000 0.858 13 N CB -0.989 37.643 38.487 0.242 0.000 0.989 13 N HN 0.060 nan 8.380 nan 0.000 0.426 14 A N 1.203 124.053 122.820 0.050 0.000 1.929 14 A HA 0.104 4.424 4.320 0.000 0.000 0.216 14 A C 2.573 180.113 177.584 -0.073 0.000 1.176 14 A CA 0.914 52.946 52.037 -0.009 0.000 0.628 14 A CB -0.694 18.288 19.000 -0.030 0.000 0.816 14 A HN 0.136 nan 8.150 nan 0.000 0.444 15 V N 0.056 119.917 119.914 -0.088 0.000 2.343 15 V HA -0.262 3.858 4.120 0.000 0.000 0.247 15 V C 3.033 179.071 176.094 -0.092 0.000 1.051 15 V CA 1.932 64.160 62.300 -0.120 0.000 1.036 15 V CB -1.088 30.654 31.823 -0.135 0.000 0.654 15 V HN 0.596 nan 8.190 nan 0.000 0.451 16 A N -0.676 122.106 122.820 -0.064 0.000 2.019 16 A HA -0.200 4.120 4.320 0.000 0.000 0.219 16 A C 2.150 179.716 177.584 -0.031 0.000 1.164 16 A CA 1.553 53.564 52.037 -0.043 0.000 0.644 16 A CB -0.352 18.637 19.000 -0.019 0.000 0.805 16 A HN 0.564 nan 8.150 nan 0.000 0.449 17 K N -0.351 120.033 120.400 -0.027 0.000 2.444 17 K HA 0.040 4.360 4.320 0.000 0.000 0.193 17 K C -0.383 176.194 176.600 -0.038 0.000 1.024 17 K CA 0.126 56.403 56.287 -0.015 0.000 1.077 17 K CB 0.065 32.574 32.500 0.015 0.000 0.833 17 K HN 0.452 nan 8.250 nan 0.000 0.517 18 N N 0.940 119.598 118.700 -0.070 0.000 2.738 18 N HA -0.118 4.622 4.740 0.000 0.000 0.249 18 N C 0.032 175.470 175.510 -0.119 0.000 1.047 18 N CA 1.038 54.032 53.050 -0.094 0.000 0.707 18 N CB -1.490 36.958 38.487 -0.066 0.000 0.937 18 N HN 0.181 nan 8.380 nan 0.000 0.545 19 V N -2.983 116.829 119.914 -0.170 0.000 3.085 19 V HA 0.295 4.415 4.120 0.000 0.000 0.345 19 V C 1.794 177.658 176.094 -0.382 0.000 1.397 19 V CA -0.290 61.855 62.300 -0.258 0.000 1.165 19 V CB -0.205 31.435 31.823 -0.306 0.000 1.153 19 V HN 0.237 nan 8.190 nan 0.000 0.495 20 I N 1.962 122.321 120.570 -0.351 0.000 2.179 20 I HA -0.075 4.095 4.170 0.000 0.000 0.242 20 I C 2.700 178.490 176.117 -0.544 0.000 1.088 20 I CA 2.142 63.143 61.300 -0.499 0.000 1.357 20 I CB -0.645 37.050 38.000 -0.509 0.000 1.051 20 I HN 0.481 nan 8.210 nan 0.000 0.409 21 G N 0.738 109.322 108.800 -0.358 0.000 2.421 21 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 21 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 21 G C 1.364 176.160 174.900 -0.174 0.000 1.171 21 G CA 1.186 46.155 45.100 -0.218 0.000 0.775 21 G HN 0.441 nan 8.290 nan 0.000 0.543 22 N N 0.169 118.735 118.700 -0.222 0.000 2.104 22 N HA -0.079 4.661 4.740 0.000 0.000 0.190 22 N C 2.164 177.499 175.510 -0.292 0.000 1.024 22 N CA 1.034 53.964 53.050 -0.200 0.000 0.853 22 N CB -0.159 38.195 38.487 -0.221 0.000 1.008 22 N HN 0.321 nan 8.380 nan 0.000 0.424 23 I N 0.136 120.405 120.570 -0.501 0.000 2.202 23 I HA -0.243 3.927 4.170 0.000 0.000 0.242 23 I C 1.711 177.450 176.117 -0.631 0.000 1.091 23 I CA 1.128 62.068 61.300 -0.602 0.000 1.368 23 I CB -0.287 37.328 38.000 -0.641 0.000 1.058 23 I HN 0.167 nan 8.210 nan 0.000 0.410 24 F N 0.829 120.435 119.950 -0.573 0.000 2.126 24 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 24 F C 2.685 178.394 175.800 -0.153 0.000 1.096 24 F CA 0.647 58.449 58.000 -0.330 0.000 1.255 24 F CB -0.226 38.715 39.000 -0.099 0.000 0.997 24 F HN 0.083 nan 8.300 nan 0.000 0.479 25 A N 0.080 122.936 122.820 0.060 0.000 1.972 25 A HA -0.177 4.143 4.320 0.000 0.000 0.219 25 A C 2.171 179.792 177.584 0.063 0.000 1.169 25 A CA 1.149 53.222 52.037 0.060 0.000 0.635 25 A CB -0.433 18.587 19.000 0.033 0.000 0.810 25 A HN 0.165 nan 8.150 nan 0.000 0.446 26 R N -0.917 119.587 120.500 0.008 0.000 2.092 26 R HA -0.002 4.338 4.340 0.000 0.000 0.231 26 R C 1.916 178.369 176.300 0.255 0.000 1.119 26 R CA 1.184 57.337 56.100 0.089 0.000 0.970 26 R CB -1.010 29.328 30.300 0.062 0.000 0.864 26 R HN 0.727 nan 8.270 nan 0.000 0.440 27 F N 1.321 121.383 119.950 0.187 0.000 2.095 27 F HA -0.203 4.325 4.527 0.001 0.000 0.298 27 F C 2.347 178.304 175.800 0.262 0.000 1.104 27 F CA 0.942 59.103 58.000 0.268 0.000 1.232 27 F CB -0.116 38.910 39.000 0.044 0.000 0.987 27 F HN 0.147 nan 8.300 nan 0.000 0.475 28 E N 0.361 120.754 120.200 0.322 0.000 2.106 28 E HA -0.157 4.193 4.350 0.000 0.000 0.192 28 E C 2.269 178.931 176.600 0.103 0.000 0.984 28 E CA 0.821 57.322 56.400 0.168 0.000 0.806 28 E CB -0.230 29.533 29.700 0.105 0.000 0.750 28 E HN 0.367 nan 8.360 nan 0.000 0.458 29 A N 1.268 124.154 122.820 0.109 0.000 2.015 29 A HA 0.014 4.334 4.320 0.000 0.000 0.219 29 A C 2.241 179.847 177.584 0.035 0.000 1.163 29 A CA 1.289 53.364 52.037 0.063 0.000 0.646 29 A CB -0.274 18.767 19.000 0.068 0.000 0.806 29 A HN 0.251 nan 8.150 nan 0.000 0.448 30 A N -1.861 120.998 122.820 0.065 0.000 2.238 30 A HA 0.415 4.735 4.320 0.000 0.000 0.208 30 A C 1.725 179.127 177.584 -0.302 0.000 1.177 30 A CA 1.192 53.198 52.037 -0.052 0.000 0.804 30 A CB -0.802 18.252 19.000 0.090 0.000 0.823 30 A HN 1.787 nan 8.150 nan 0.000 0.482 31 G N -2.013 106.663 108.800 -0.208 0.000 2.176 31 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 31 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 31 G C 0.033 174.760 174.900 -0.289 0.000 0.986 31 G CA -0.007 44.940 45.100 -0.255 0.000 0.643 31 G HN 0.350 nan 8.290 nan 0.000 0.522 32 F N 1.091 121.027 119.950 -0.025 0.000 2.410 32 F HA 0.573 5.100 4.527 -0.000 0.000 0.334 32 F C 1.098 176.841 175.800 -0.094 0.000 1.134 32 F CA -0.085 57.861 58.000 -0.089 0.000 1.227 32 F CB 0.855 39.752 39.000 -0.173 0.000 1.194 32 F HN -0.172 nan 8.300 nan 0.000 0.571 33 K N 2.931 123.377 120.400 0.077 0.000 2.274 33 K HA 0.473 4.793 4.320 0.000 0.000 0.262 33 K C -0.862 175.688 176.600 -0.083 0.000 0.961 33 K CA -0.557 55.724 56.287 -0.011 0.000 0.833 33 K CB 1.717 34.202 32.500 -0.025 0.000 1.102 33 K HN 0.491 nan 8.250 nan 0.000 0.436 34 I N 4.137 124.626 120.570 -0.134 0.000 2.363 34 I HA -0.040 4.130 4.170 0.000 0.000 0.292 34 I C 1.190 177.205 176.117 -0.170 0.000 1.075 34 I CA -0.158 61.001 61.300 -0.235 0.000 1.333 34 I CB 0.599 38.389 38.000 -0.350 0.000 1.415 34 I HN 0.480 nan 8.210 nan 0.000 0.502 35 V N 2.649 122.454 119.914 -0.183 0.000 3.578 35 V HA 0.560 4.680 4.120 0.000 0.000 0.290 35 V C 0.628 176.625 176.094 -0.161 0.000 1.376 35 V CA 0.034 62.249 62.300 -0.142 0.000 1.083 35 V CB -0.019 31.728 31.823 -0.126 0.000 0.911 35 V HN 0.748 nan 8.190 nan 0.000 0.433 36 G N -1.097 107.576 108.800 -0.212 0.000 2.755 36 G HA2 0.556 4.516 3.960 0.000 0.000 0.297 36 G HA3 0.556 4.516 3.960 0.000 0.000 0.297 36 G C -1.224 173.661 174.900 -0.025 0.000 1.441 36 G CA 0.182 45.162 45.100 -0.200 0.000 0.964 36 G HN 0.300 nan 8.290 nan 0.000 0.540 37 T N -0.116 114.621 114.554 0.304 0.000 2.977 37 T HA 0.673 5.023 4.350 0.000 0.000 0.345 37 T C -1.619 173.283 174.700 0.337 0.000 1.562 37 T CA -0.650 61.673 62.100 0.373 0.000 1.090 37 T CB 1.430 70.458 68.868 0.266 0.000 1.383 37 T HN 1.220 nan 8.240 nan 0.000 0.484 38 K N 2.895 123.439 120.400 0.240 0.000 2.562 38 K HA 0.640 4.960 4.320 0.000 0.000 0.267 38 K C -1.291 175.335 176.600 0.045 0.000 0.938 38 K CA -1.077 55.267 56.287 0.096 0.000 0.840 38 K CB 2.045 34.538 32.500 -0.011 0.000 1.390 38 K HN 0.613 nan 8.250 nan 0.000 0.428 39 M N 4.310 123.924 119.600 0.023 0.000 2.300 39 M HA 0.505 4.985 4.480 0.000 0.000 0.348 39 M C -1.622 174.678 176.300 0.000 0.000 1.151 39 M CA -0.718 54.577 55.300 -0.007 0.000 1.046 39 M CB 0.883 33.471 32.600 -0.020 0.000 1.647 39 M HN 0.778 nan 8.290 nan 0.000 0.451 40 L N 1.444 122.669 121.223 0.003 0.000 2.491 40 L HA 0.618 4.958 4.340 0.000 0.000 0.254 40 L C -1.472 175.448 176.870 0.083 0.000 1.048 40 L CA -0.770 54.099 54.840 0.048 0.000 0.855 40 L CB 1.949 44.050 42.059 0.070 0.000 1.466 40 L HN 0.782 nan 8.230 nan 0.000 0.409 41 H N 0.886 119.957 119.070 0.002 0.000 2.792 41 H HA 0.600 5.156 4.556 0.000 0.000 0.298 41 H C -1.003 174.336 175.328 0.018 0.000 1.042 41 H CA -0.855 55.191 56.048 -0.004 0.000 1.300 41 H CB 1.057 30.812 29.762 -0.013 0.000 1.431 41 H HN 0.662 nan 8.280 nan 0.000 0.496 42 L N 4.465 125.859 121.223 0.285 0.000 2.485 42 L HA 0.037 4.377 4.340 0.000 0.000 0.275 42 L C 1.016 177.964 176.870 0.129 0.000 1.207 42 L CA 0.238 55.196 54.840 0.197 0.000 0.855 42 L CB 0.662 42.844 42.059 0.205 0.000 1.114 42 L HN 0.700 nan 8.230 nan 0.000 0.485 43 T N -0.809 113.780 114.554 0.058 0.000 2.881 43 T HA 0.264 4.614 4.350 0.000 0.000 0.278 43 T C 1.226 175.950 174.700 0.040 0.000 0.982 43 T CA -0.994 61.107 62.100 0.001 0.000 0.989 43 T CB 1.635 70.494 68.868 -0.016 0.000 1.058 43 T HN 0.233 nan 8.240 nan 0.000 0.529 44 V N 0.854 120.778 119.914 0.017 0.000 2.332 44 V HA -0.156 3.964 4.120 0.000 0.000 0.248 44 V C 2.819 178.939 176.094 0.043 0.000 1.055 44 V CA 2.403 64.715 62.300 0.020 0.000 1.038 44 V CB -0.987 30.835 31.823 -0.002 0.000 0.651 44 V HN 1.073 nan 8.190 nan 0.000 0.450 45 E N -0.345 119.881 120.200 0.044 0.000 2.077 45 E HA -0.269 4.081 4.350 0.000 0.000 0.193 45 E C 2.274 178.935 176.600 0.100 0.000 0.989 45 E CA 1.435 57.874 56.400 0.065 0.000 0.800 45 E CB -0.047 29.679 29.700 0.043 0.000 0.746 45 E HN 0.704 nan 8.360 nan 0.000 0.452 46 Q N -0.206 119.653 119.800 0.098 0.000 2.119 46 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 46 Q C 2.171 178.287 176.000 0.193 0.000 0.972 46 Q CA 1.211 57.102 55.803 0.146 0.000 0.847 46 Q CB -0.068 28.734 28.738 0.107 0.000 0.903 46 Q HN 0.305 nan 8.270 nan 0.000 0.433 47 A N 1.324 124.250 122.820 0.178 0.000 1.898 47 A HA -0.156 4.164 4.320 0.000 0.000 0.216 47 A C 1.983 179.726 177.584 0.264 0.000 1.181 47 A CA 1.061 53.247 52.037 0.248 0.000 0.620 47 A CB -0.314 18.826 19.000 0.234 0.000 0.819 47 A HN 0.178 nan 8.150 nan 0.000 0.442 48 R N -0.788 119.824 120.500 0.187 0.000 2.152 48 R HA -0.090 4.250 4.340 0.000 0.000 0.232 48 R C 2.276 178.766 176.300 0.318 0.000 1.117 48 R CA 0.959 57.227 56.100 0.279 0.000 0.981 48 R CB -0.436 30.003 30.300 0.232 0.000 0.870 48 R HN 0.542 nan 8.270 nan 0.000 0.451 49 G N 0.458 109.387 108.800 0.215 0.000 2.394 49 G HA2 -0.265 3.695 3.960 0.000 0.000 0.214 49 G HA3 -0.265 3.695 3.960 0.000 0.000 0.214 49 G C 1.146 176.038 174.900 -0.013 0.000 1.176 49 G CA 0.079 45.291 45.100 0.188 0.000 0.786 49 G HN 0.230 nan 8.290 nan 0.000 0.533 50 F N 0.618 120.268 119.950 -0.500 0.000 2.186 50 F HA 0.099 4.626 4.527 0.000 0.000 0.299 50 F C 1.445 176.878 175.800 -0.612 0.000 1.090 50 F CA 0.355 57.717 58.000 -1.064 0.000 1.307 50 F CB 0.027 38.292 39.000 -1.224 0.000 1.019 50 F HN 0.171 nan 8.300 nan 0.000 0.489 51 Y N -0.213 120.035 120.300 -0.086 0.000 2.625 51 Y HA 0.457 5.007 4.550 -0.000 0.000 0.285 51 Y C 1.923 177.979 175.900 0.259 0.000 1.168 51 Y CA -0.105 58.007 58.100 0.021 0.000 1.250 51 Y CB -1.046 37.456 38.460 0.070 0.000 1.130 51 Y HN 0.113 nan 8.280 nan 0.000 0.526 52 A N 0.074 123.013 122.820 0.198 0.000 2.042 52 A HA -0.277 4.043 4.320 0.000 0.000 0.222 52 A C 2.099 179.646 177.584 -0.062 0.000 1.167 52 A CA 2.036 54.121 52.037 0.080 0.000 0.649 52 A CB -0.256 18.769 19.000 0.042 0.000 0.809 52 A HN 0.367 nan 8.150 nan 0.000 0.457 53 E N -0.344 119.856 120.200 -0.001 0.000 2.333 53 E HA -0.150 4.200 4.350 0.000 0.000 0.198 53 E C 1.084 177.570 176.600 -0.190 0.000 1.007 53 E CA 1.097 57.434 56.400 -0.103 0.000 0.845 53 E CB -0.387 29.235 29.700 -0.130 0.000 0.766 53 E HN 0.799 nan 8.360 nan 0.000 0.507 54 H N -0.687 118.295 119.070 -0.147 0.000 2.539 54 H HA 0.157 4.713 4.556 0.000 0.000 0.269 54 H C -0.171 174.842 175.328 -0.526 0.000 0.980 54 H CA 0.314 56.273 56.048 -0.150 0.000 1.152 54 H CB -0.112 29.742 29.762 0.154 0.000 1.407 54 H HN 0.021 nan 8.280 nan 0.000 0.564 55 D N 0.196 120.123 120.400 -0.788 0.000 2.487 55 D HA 0.120 4.760 4.640 0.000 0.000 0.243 55 D C 1.449 177.522 176.300 -0.379 0.000 1.154 55 D CA 1.452 54.876 54.000 -0.960 0.000 0.876 55 D CB 0.246 40.651 40.800 -0.658 0.000 1.161 55 D HN 0.530 nan 8.370 nan 0.000 0.478 56 G N 3.017 111.681 108.800 -0.227 0.000 2.179 56 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 56 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 56 G C 0.284 175.138 174.900 -0.077 0.000 0.977 56 G CA 0.432 45.473 45.100 -0.099 0.000 0.641 56 G HN 0.541 nan 8.290 nan 0.000 0.533 57 K N 0.020 120.375 120.400 -0.075 0.000 2.139 57 K HA 0.533 4.853 4.320 0.000 0.000 0.243 57 K C -1.051 175.517 176.600 -0.053 0.000 0.983 57 K CA -1.917 54.339 56.287 -0.052 0.000 0.890 57 K CB 0.549 33.035 32.500 -0.023 0.000 1.090 57 K HN -0.103 nan 8.250 nan 0.000 0.445 58 P HA -0.175 nan 4.420 nan 0.000 0.216 58 P C 0.348 177.330 177.300 -0.530 0.000 1.167 58 P CA 1.770 64.550 63.100 -0.534 0.000 0.933 58 P CB 0.028 31.126 31.700 -1.003 0.000 0.793 59 F N -4.065 115.960 119.950 0.125 0.000 2.639 59 F HA 0.264 4.791 4.527 0.000 0.000 0.300 59 F C 1.695 177.554 175.800 0.099 0.000 1.109 59 F CA -0.602 57.448 58.000 0.083 0.000 1.335 59 F CB -0.773 38.246 39.000 0.032 0.000 1.014 59 F HN -0.195 nan 8.300 nan 0.000 0.537 60 F N 2.145 122.151 119.950 0.093 0.000 2.043 60 F HA -0.269 4.258 4.527 0.000 0.000 0.297 60 F C 2.022 177.841 175.800 0.031 0.000 1.121 60 F CA 1.886 59.919 58.000 0.055 0.000 1.199 60 F CB -0.435 38.613 39.000 0.080 0.000 0.968 60 F HN -0.038 nan 8.300 nan 0.000 0.478 61 D N -0.236 120.164 120.400 0.000 0.000 2.097 61 D HA -0.129 4.511 4.640 0.000 0.000 0.195 61 D C 2.486 178.742 176.300 -0.073 0.000 0.989 61 D CA 1.574 55.507 54.000 -0.113 0.000 0.827 61 D CB -1.117 39.677 40.800 -0.010 0.000 0.966 61 D HN 0.450 nan 8.370 nan 0.000 0.456 62 G N 0.701 109.511 108.800 0.017 0.000 2.408 62 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 62 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 62 G C 1.590 176.495 174.900 0.008 0.000 1.150 62 G CA 0.381 45.503 45.100 0.036 0.000 0.776 62 G HN 0.201 nan 8.290 nan 0.000 0.542 63 L N 0.853 122.041 121.223 -0.058 0.000 2.017 63 L HA 0.014 4.354 4.340 0.000 0.000 0.208 63 L C 2.951 179.707 176.870 -0.190 0.000 1.073 63 L CA 1.381 56.107 54.840 -0.190 0.000 0.745 63 L CB -0.625 41.182 42.059 -0.420 0.000 0.894 63 L HN 0.091 nan 8.230 nan 0.000 0.432 64 V N -0.332 119.452 119.914 -0.216 0.000 2.343 64 V HA -0.285 3.835 4.120 0.000 0.000 0.247 64 V C 2.563 178.630 176.094 -0.044 0.000 1.051 64 V CA 1.881 64.099 62.300 -0.138 0.000 1.036 64 V CB -0.618 31.035 31.823 -0.283 0.000 0.654 64 V HN 0.584 nan 8.190 nan 0.000 0.451 65 E N -0.204 119.979 120.200 -0.029 0.000 2.051 65 E HA -0.276 4.074 4.350 0.000 0.000 0.192 65 E C 2.124 178.782 176.600 0.096 0.000 0.991 65 E CA 1.846 58.265 56.400 0.031 0.000 0.799 65 E CB -0.240 29.482 29.700 0.037 0.000 0.748 65 E HN 0.623 nan 8.360 nan 0.000 0.449 66 F N 0.352 120.279 119.950 -0.038 0.000 2.113 66 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 66 F C 2.061 177.863 175.800 0.003 0.000 1.103 66 F CA 0.936 58.921 58.000 -0.024 0.000 1.248 66 F CB 0.056 39.028 39.000 -0.048 0.000 0.999 66 F HN 0.057 nan 8.300 nan 0.000 0.475 67 M N 0.591 120.061 119.600 -0.217 0.000 2.549 67 M HA -0.062 4.418 4.480 0.000 0.000 0.260 67 M C 1.679 177.920 176.300 -0.098 0.000 1.076 67 M CA 1.493 56.644 55.300 -0.249 0.000 1.090 67 M CB -1.677 30.959 32.600 0.060 0.000 1.418 67 M HN 0.347 nan 8.290 nan 0.000 0.486 68 T N -4.111 110.429 114.554 -0.023 0.000 3.044 68 T HA 0.117 4.467 4.350 0.000 0.000 0.260 68 T C 1.494 176.287 174.700 0.155 0.000 1.019 68 T CA 0.474 62.635 62.100 0.102 0.000 0.921 68 T CB -0.267 68.655 68.868 0.090 0.000 1.053 68 T HN 0.340 nan 8.240 nan 0.000 0.533 69 S N 0.500 116.202 115.700 0.003 0.000 2.481 69 S HA 0.464 4.934 4.470 0.000 0.000 0.231 69 S C 1.098 175.669 174.600 -0.049 0.000 0.996 69 S CA 0.229 58.446 58.200 0.028 0.000 0.942 69 S CB -0.228 62.996 63.200 0.040 0.000 0.768 69 S HN 0.938 nan 8.310 nan 0.000 0.520 70 G N 0.178 108.805 108.800 -0.287 0.000 2.559 70 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 70 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 70 G C -3.640 170.787 174.900 -0.789 0.000 1.424 70 G CA -1.274 43.495 45.100 -0.550 0.000 0.786 70 G HN 0.022 nan 8.290 nan 0.000 0.485 71 P HA 0.457 nan 4.420 nan 0.000 0.272 71 P C -0.113 177.038 177.300 -0.249 0.000 1.230 71 P CA -0.193 62.669 63.100 -0.396 0.000 0.788 71 P CB 0.767 32.333 31.700 -0.223 0.000 0.949 72 I N -2.592 117.878 120.570 -0.166 0.000 3.145 72 I HA 0.718 4.888 4.170 0.000 0.000 0.313 72 I C -1.299 174.749 176.117 -0.114 0.000 1.122 72 I CA -1.417 59.796 61.300 -0.145 0.000 0.987 72 I CB 2.301 40.215 38.000 -0.143 0.000 1.236 72 I HN -0.096 nan 8.210 nan 0.000 0.453 73 V N 3.300 123.148 119.914 -0.109 0.000 2.444 73 V HA 0.495 4.615 4.120 0.000 0.000 0.294 73 V C -0.145 175.904 176.094 -0.074 0.000 1.022 73 V CA -0.624 61.639 62.300 -0.061 0.000 0.850 73 V CB 1.683 33.471 31.823 -0.058 0.000 0.992 73 V HN 0.631 nan 8.190 nan 0.000 0.426 74 V N 2.423 122.290 119.914 -0.079 0.000 2.513 74 V HA 0.967 5.087 4.120 0.000 0.000 0.299 74 V C -0.166 176.004 176.094 0.127 0.000 1.035 74 V CA -0.142 62.050 62.300 -0.179 0.000 0.889 74 V CB 1.665 33.287 31.823 -0.335 0.000 0.988 74 V HN 0.779 nan 8.190 nan 0.000 0.440 75 S N 2.430 118.101 115.700 -0.048 0.000 2.618 75 S HA 0.811 5.281 4.470 0.000 0.000 0.277 75 S C -0.835 173.629 174.600 -0.227 0.000 1.138 75 S CA -0.720 57.473 58.200 -0.012 0.000 0.844 75 S CB 2.056 65.206 63.200 -0.083 0.000 1.127 75 S HN 0.855 nan 8.310 nan 0.000 0.474 76 V N 2.238 121.933 119.914 -0.364 0.000 2.409 76 V HA 0.500 4.620 4.120 0.000 0.000 0.291 76 V C -0.893 174.969 176.094 -0.386 0.000 1.020 76 V CA -0.531 61.545 62.300 -0.373 0.000 0.848 76 V CB 1.056 32.582 31.823 -0.496 0.000 0.990 76 V HN 0.663 nan 8.190 nan 0.000 0.430 77 L N 4.301 125.258 121.223 -0.442 0.000 2.322 77 L HA 0.670 5.010 4.340 0.000 0.000 0.281 77 L C -0.106 176.618 176.870 -0.244 0.000 1.014 77 L CA -0.355 54.202 54.840 -0.471 0.000 0.815 77 L CB 1.955 43.444 42.059 -0.951 0.000 1.247 77 L HN 0.653 nan 8.230 nan 0.000 0.421 78 E N 1.646 121.786 120.200 -0.100 0.000 2.212 78 E HA 0.772 5.123 4.350 0.000 0.000 0.268 78 E C -0.686 175.959 176.600 0.075 0.000 0.902 78 E CA -0.537 55.852 56.400 -0.018 0.000 0.779 78 E CB 2.321 31.993 29.700 -0.047 0.000 1.172 78 E HN 0.762 nan 8.360 nan 0.000 0.409 79 G N 2.419 111.261 108.800 0.071 0.000 2.325 79 G HA2 0.099 4.059 3.960 0.000 0.000 0.297 79 G HA3 0.099 4.059 3.960 0.000 0.000 0.297 79 G C -1.428 173.489 174.900 0.029 0.000 1.448 79 G CA -0.987 44.138 45.100 0.041 0.000 0.838 79 G HN 0.516 nan 8.290 nan 0.000 0.579 80 E N 0.614 120.807 120.200 -0.012 0.000 2.417 80 E HA 0.154 4.504 4.350 0.000 0.000 0.261 80 E C 1.098 177.709 176.600 0.017 0.000 1.000 80 E CA 0.932 57.329 56.400 -0.005 0.000 0.919 80 E CB -0.026 29.659 29.700 -0.025 0.000 0.955 80 E HN 0.673 nan 8.360 nan 0.000 0.455 81 N N 2.724 121.444 118.700 0.035 0.000 2.721 81 N HA -0.352 4.388 4.740 0.000 0.000 0.249 81 N C 0.529 176.104 175.510 0.109 0.000 1.072 81 N CA 0.267 53.350 53.050 0.055 0.000 0.710 81 N CB -0.613 37.898 38.487 0.039 0.000 0.993 81 N HN 0.563 nan 8.380 nan 0.000 0.547 82 A N -0.424 122.482 122.820 0.142 0.000 1.940 82 A HA -0.120 4.200 4.320 0.000 0.000 0.219 82 A C 2.115 179.822 177.584 0.206 0.000 1.176 82 A CA 1.849 54.055 52.037 0.282 0.000 0.631 82 A CB -0.353 18.781 19.000 0.222 0.000 0.814 82 A HN 0.291 nan 8.150 nan 0.000 0.446 83 V N -0.228 119.754 119.914 0.114 0.000 2.233 83 V HA -0.316 3.804 4.120 0.000 0.000 0.247 83 V C 2.773 178.933 176.094 0.110 0.000 1.050 83 V CA 2.493 64.850 62.300 0.095 0.000 1.010 83 V CB -0.800 31.065 31.823 0.071 0.000 0.637 83 V HN 0.712 nan 8.190 nan 0.000 0.444 84 Q N 0.103 119.964 119.800 0.102 0.000 2.119 84 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 84 Q C 2.270 178.349 176.000 0.132 0.000 0.972 84 Q CA 1.651 57.507 55.803 0.089 0.000 0.847 84 Q CB -0.314 28.464 28.738 0.066 0.000 0.903 84 Q HN 0.525 nan 8.270 nan 0.000 0.433 85 R N -1.034 119.584 120.500 0.197 0.000 2.120 85 R HA -0.151 4.189 4.340 0.000 0.000 0.234 85 R C 2.362 178.931 176.300 0.448 0.000 1.123 85 R CA 1.423 57.687 56.100 0.273 0.000 0.975 85 R CB -0.530 29.910 30.300 0.232 0.000 0.866 85 R HN 0.557 nan 8.270 nan 0.000 0.446 86 H N 0.972 120.201 119.070 0.266 0.000 2.357 86 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 86 H C 1.925 177.263 175.328 0.017 0.000 1.082 86 H CA 1.259 57.293 56.048 -0.024 0.000 1.342 86 H CB 0.287 29.800 29.762 -0.414 0.000 1.389 86 H HN 0.093 nan 8.280 nan 0.000 0.511 87 R N 0.322 120.795 120.500 -0.044 0.000 2.096 87 R HA -0.114 4.226 4.340 0.000 0.000 0.235 87 R C 1.903 178.191 176.300 -0.019 0.000 1.127 87 R CA 1.495 57.529 56.100 -0.111 0.000 0.968 87 R CB -0.059 30.212 30.300 -0.049 0.000 0.861 87 R HN 0.448 nan 8.270 nan 0.000 0.440 88 D N 0.860 121.295 120.400 0.058 0.000 2.117 88 D HA -0.149 4.491 4.640 0.000 0.000 0.197 88 D C 1.852 178.207 176.300 0.093 0.000 0.987 88 D CA 0.865 54.908 54.000 0.071 0.000 0.829 88 D CB -0.189 40.663 40.800 0.087 0.000 0.961 88 D HN 0.074 nan 8.370 nan 0.000 0.460 89 L N 0.661 121.979 121.223 0.158 0.000 2.093 89 L HA -0.081 4.259 4.340 0.000 0.000 0.208 89 L C 2.083 179.039 176.870 0.143 0.000 1.085 89 L CA 1.336 56.297 54.840 0.203 0.000 0.755 89 L CB -0.481 41.808 42.059 0.383 0.000 0.904 89 L HN -0.006 nan 8.230 nan 0.000 0.435 90 L N -0.383 120.877 121.223 0.062 0.000 2.093 90 L HA 0.136 4.476 4.340 0.000 0.000 0.208 90 L C 1.440 178.327 176.870 0.028 0.000 1.085 90 L CA 0.621 55.476 54.840 0.025 0.000 0.755 90 L CB -1.339 40.655 42.059 -0.109 0.000 0.904 90 L HN 0.565 nan 8.230 nan 0.000 0.435 91 G N -0.708 108.100 108.800 0.014 0.000 2.728 91 G HA2 -0.108 3.853 3.960 0.000 0.000 0.294 91 G HA3 -0.108 3.853 3.960 0.000 0.000 0.294 91 G C -0.113 174.788 174.900 0.002 0.000 1.342 91 G CA -0.589 44.520 45.100 0.014 0.000 0.866 91 G HN 0.525 nan 8.290 nan 0.000 0.534 92 A N -0.590 122.232 122.820 0.003 0.000 2.555 92 A HA 0.522 4.842 4.320 0.000 0.000 0.233 92 A C 1.880 179.465 177.584 0.001 0.000 1.060 92 A CA 1.614 53.652 52.037 0.001 0.000 0.759 92 A CB -0.116 18.884 19.000 -0.001 0.000 0.995 92 A HN 1.854 nan 8.150 nan 0.000 0.506 93 T N 1.225 115.780 114.554 0.002 0.000 2.759 93 T HA -0.159 4.191 4.350 0.000 0.000 0.269 93 T C 1.038 175.733 174.700 -0.008 0.000 1.042 93 T CA 1.709 63.812 62.100 0.004 0.000 1.140 93 T CB -0.418 68.453 68.868 0.006 0.000 0.864 93 T HN 0.784 nan 8.240 nan 0.000 0.455 94 N N 2.116 120.808 118.700 -0.015 0.000 2.415 94 N HA 0.068 4.808 4.740 0.000 0.000 0.246 94 N C -2.248 173.250 175.510 -0.020 0.000 1.078 94 N CA -1.837 51.199 53.050 -0.025 0.000 0.942 94 N CB 1.479 39.952 38.487 -0.024 0.000 1.140 94 N HN -0.035 nan 8.380 nan 0.000 0.501 95 P HA -0.165 nan 4.420 nan 0.000 0.217 95 P C 0.805 178.090 177.300 -0.025 0.000 1.148 95 P CA 1.049 64.137 63.100 -0.020 0.000 0.828 95 P CB 0.205 31.891 31.700 -0.023 0.000 0.783 96 A N -0.958 121.847 122.820 -0.026 0.000 2.015 96 A HA -0.148 4.172 4.320 0.000 0.000 0.219 96 A C 1.949 179.521 177.584 -0.020 0.000 1.163 96 A CA 1.643 53.665 52.037 -0.025 0.000 0.646 96 A CB -0.944 18.041 19.000 -0.025 0.000 0.806 96 A HN 0.136 nan 8.150 nan 0.000 0.448 97 N N -0.609 118.081 118.700 -0.017 0.000 2.254 97 N HA 0.262 5.002 4.740 0.000 0.000 0.190 97 N C 0.421 175.925 175.510 -0.010 0.000 1.107 97 N CA 0.635 53.678 53.050 -0.012 0.000 0.869 97 N CB 0.029 38.511 38.487 -0.009 0.000 0.983 97 N HN 0.394 nan 8.380 nan 0.000 0.487 98 A N 0.946 123.760 122.820 -0.011 0.000 2.462 98 A HA 0.253 4.573 4.320 0.000 0.000 0.243 98 A C 0.380 177.959 177.584 -0.009 0.000 1.076 98 A CA -0.231 51.802 52.037 -0.007 0.000 0.773 98 A CB 0.038 19.035 19.000 -0.006 0.000 1.010 98 A HN 0.237 nan 8.150 nan 0.000 0.493 99 L N 1.688 122.909 121.223 -0.004 0.000 2.456 99 L HA 0.256 4.596 4.340 0.000 0.000 0.272 99 L C 1.250 178.113 176.870 -0.012 0.000 1.189 99 L CA -0.321 54.516 54.840 -0.005 0.000 0.846 99 L CB 0.352 42.413 42.059 0.003 0.000 1.111 99 L HN 0.878 nan 8.230 nan 0.000 0.475 100 A N 2.458 125.267 122.820 -0.017 0.000 2.584 100 A HA 0.335 4.655 4.320 0.000 0.000 0.239 100 A C 1.276 178.845 177.584 -0.024 0.000 1.043 100 A CA 0.780 52.800 52.037 -0.028 0.000 0.756 100 A CB -0.284 18.701 19.000 -0.026 0.000 0.963 100 A HN 1.166 nan 8.150 nan 0.000 0.511 101 G N 1.449 110.223 108.800 -0.043 0.000 2.268 101 G HA2 -0.204 3.756 3.960 0.000 0.000 0.240 101 G HA3 -0.204 3.756 3.960 0.000 0.000 0.240 101 G C 0.739 175.637 174.900 -0.004 0.000 1.010 101 G CA 0.969 46.051 45.100 -0.029 0.000 0.618 101 G HN 2.162 nan 8.290 nan 0.000 0.516 102 T N -0.276 114.281 114.554 0.005 0.000 2.813 102 T HA 0.601 4.952 4.350 0.000 0.000 0.297 102 T C 1.833 176.561 174.700 0.047 0.000 1.036 102 T CA 0.083 62.207 62.100 0.041 0.000 1.044 102 T CB 1.116 70.005 68.868 0.035 0.000 0.993 102 T HN 0.325 nan 8.240 nan 0.000 0.535 103 L N -0.072 121.221 121.223 0.117 0.000 2.141 103 L HA -0.042 4.298 4.340 0.000 0.000 0.209 103 L C 3.080 180.036 176.870 0.144 0.000 1.094 103 L CA 1.134 56.095 54.840 0.201 0.000 0.763 103 L CB -0.523 41.680 42.059 0.240 0.000 0.908 103 L HN 0.592 nan 8.230 nan 0.000 0.437 104 R N 0.270 120.816 120.500 0.078 0.000 2.092 104 R HA -0.043 4.297 4.340 0.000 0.000 0.231 104 R C 2.401 178.703 176.300 0.004 0.000 1.119 104 R CA 1.399 57.529 56.100 0.050 0.000 0.970 104 R CB -0.718 29.600 30.300 0.029 0.000 0.864 104 R HN 0.322 nan 8.270 nan 0.000 0.440 105 A N 0.552 123.357 122.820 -0.024 0.000 1.930 105 A HA -0.124 4.196 4.320 0.000 0.000 0.217 105 A C 1.342 178.846 177.584 -0.134 0.000 1.175 105 A CA 1.790 53.790 52.037 -0.062 0.000 0.627 105 A CB -0.291 18.676 19.000 -0.055 0.000 0.815 105 A HN 0.163 nan 8.150 nan 0.000 0.443 106 D N -2.011 118.248 120.400 -0.235 0.000 2.213 106 D HA 0.005 4.645 4.640 0.000 0.000 0.205 106 D C 0.348 176.215 176.300 -0.722 0.000 0.961 106 D CA 1.093 54.762 54.000 -0.552 0.000 0.853 106 D CB -0.082 40.176 40.800 -0.904 0.000 0.967 106 D HN 0.583 nan 8.370 nan 0.000 0.496 107 Y N -0.454 119.840 120.300 -0.009 0.000 2.682 107 Y HA 0.601 5.151 4.550 -0.000 0.000 0.251 107 Y C 0.180 176.079 175.900 -0.003 0.000 1.172 107 Y CA -0.659 57.434 58.100 -0.011 0.000 1.186 107 Y CB 0.491 38.940 38.460 -0.019 0.000 1.216 107 Y HN -0.171 nan 8.280 nan 0.000 0.540 108 A N -0.539 122.322 122.820 0.069 0.000 2.515 108 A HA 0.643 4.963 4.320 0.000 0.000 0.296 108 A C -0.148 177.437 177.584 0.000 0.000 1.094 108 A CA -0.513 51.552 52.037 0.046 0.000 0.718 108 A CB 1.391 20.418 19.000 0.044 0.000 1.307 108 A HN 0.160 nan 8.150 nan 0.000 0.408 109 D N -0.303 120.088 120.400 -0.015 0.000 2.482 109 D HA 0.126 4.766 4.640 0.000 0.000 0.251 109 D C 0.658 176.927 176.300 -0.051 0.000 1.073 109 D CA 1.331 55.312 54.000 -0.032 0.000 0.892 109 D CB 0.674 41.457 40.800 -0.030 0.000 1.202 109 D HN 0.620 nan 8.370 nan 0.000 0.496 110 S N -0.211 115.444 115.700 -0.074 0.000 2.661 110 S HA 0.311 4.781 4.470 0.000 0.000 0.285 110 S C 0.617 175.152 174.600 -0.109 0.000 1.138 110 S CA -0.740 57.402 58.200 -0.098 0.000 0.855 110 S CB 2.342 65.463 63.200 -0.132 0.000 1.136 110 S HN -0.054 nan 8.310 nan 0.000 0.484 111 L N 1.473 122.627 121.223 -0.114 0.000 2.017 111 L HA 0.033 4.373 4.340 0.000 0.000 0.208 111 L C 2.349 179.125 176.870 -0.158 0.000 1.073 111 L CA 2.579 57.350 54.840 -0.115 0.000 0.745 111 L CB -1.428 40.559 42.059 -0.121 0.000 0.894 111 L HN 0.954 nan 8.230 nan 0.000 0.432 112 T N -0.332 114.082 114.554 -0.234 0.000 2.737 112 T HA -0.096 4.254 4.350 0.000 0.000 0.265 112 T C 0.719 175.123 174.700 -0.494 0.000 1.038 112 T CA 1.338 63.239 62.100 -0.332 0.000 1.144 112 T CB -0.269 68.368 68.868 -0.386 0.000 0.866 112 T HN 0.427 nan 8.240 nan 0.000 0.434 113 E N 2.856 122.710 120.200 -0.576 0.000 2.201 113 E HA 0.095 4.445 4.350 0.000 0.000 0.272 113 E C 0.084 176.611 176.600 -0.122 0.000 1.228 113 E CA -0.316 55.725 56.400 -0.598 0.000 1.305 113 E CB -0.072 29.281 29.700 -0.578 0.000 1.381 113 E HN 0.458 nan 8.360 nan 0.000 0.475 114 N N 0.825 119.517 118.700 -0.014 0.000 2.313 114 N HA 0.011 4.751 4.740 0.000 0.000 0.207 114 N C 1.195 176.769 175.510 0.107 0.000 1.141 114 N CA 0.461 53.534 53.050 0.039 0.000 0.830 114 N CB 0.546 39.046 38.487 0.023 0.000 1.008 114 N HN 0.432 nan 8.380 nan 0.000 0.481 115 G N -0.220 108.676 108.800 0.161 0.000 2.562 115 G HA2 -0.338 3.622 3.960 0.000 0.000 0.241 115 G HA3 -0.338 3.622 3.960 0.000 0.000 0.241 115 G C 0.205 175.190 174.900 0.141 0.000 1.120 115 G CA 1.130 46.324 45.100 0.156 0.000 0.673 115 G HN 0.949 nan 8.290 nan 0.000 0.519 116 T N -3.032 111.614 114.554 0.152 0.000 2.900 116 T HA 0.621 4.971 4.350 0.000 0.000 0.303 116 T C -1.051 173.758 174.700 0.182 0.000 1.142 116 T CA 0.114 62.308 62.100 0.158 0.000 1.007 116 T CB 2.672 71.633 68.868 0.156 0.000 1.156 116 T HN 1.124 nan 8.240 nan 0.000 0.490 117 H N -0.392 118.732 119.070 0.090 0.000 2.690 117 H HA 0.758 5.314 4.556 0.000 0.000 0.368 117 H C -0.354 175.008 175.328 0.056 0.000 1.150 117 H CA -0.094 56.013 56.048 0.099 0.000 1.174 117 H CB 1.825 31.697 29.762 0.183 0.000 1.684 117 H HN 1.153 nan 8.280 nan 0.000 0.538 118 G N 1.842 110.140 108.800 -0.837 0.000 2.682 118 G HA2 0.407 4.367 3.960 0.000 0.000 0.300 118 G HA3 0.407 4.367 3.960 0.000 0.000 0.300 118 G C -1.087 173.484 174.900 -0.548 0.000 1.391 118 G CA -0.830 43.921 45.100 -0.581 0.000 0.990 118 G HN 0.683 nan 8.290 nan 0.000 0.501 119 S N 0.517 116.167 115.700 -0.083 0.000 2.558 119 S HA 0.094 4.564 4.470 0.000 0.000 0.288 119 S C 1.146 175.766 174.600 0.034 0.000 1.318 119 S CA 0.319 58.580 58.200 0.101 0.000 1.056 119 S CB 1.154 64.478 63.200 0.205 0.000 0.853 119 S HN 0.819 nan 8.310 nan 0.000 0.505 120 D N 0.195 120.642 120.400 0.078 0.000 2.349 120 D HA 0.034 4.674 4.640 0.000 0.000 0.215 120 D C 0.505 176.839 176.300 0.057 0.000 1.016 120 D CA 0.172 54.204 54.000 0.054 0.000 0.870 120 D CB -0.002 40.841 40.800 0.072 0.000 0.917 120 D HN 0.426 nan 8.370 nan 0.000 0.524 121 S N -2.057 113.687 115.700 0.072 0.000 2.611 121 S HA 0.311 4.781 4.470 0.000 0.000 0.268 121 S C 0.578 175.218 174.600 0.067 0.000 1.156 121 S CA -0.442 57.795 58.200 0.061 0.000 0.817 121 S CB 1.326 64.558 63.200 0.054 0.000 1.122 121 S HN -0.200 nan 8.310 nan 0.000 0.466 122 V N 1.415 121.362 119.914 0.055 0.000 2.407 122 V HA -0.135 3.985 4.120 0.000 0.000 0.248 122 V C 2.460 178.586 176.094 0.054 0.000 1.055 122 V CA 2.553 64.884 62.300 0.052 0.000 1.049 122 V CB -1.211 30.636 31.823 0.040 0.000 0.662 122 V HN 0.909 nan 8.190 nan 0.000 0.455 123 E N 0.783 121.013 120.200 0.050 0.000 2.072 123 E HA -0.154 4.196 4.350 0.000 0.000 0.191 123 E C 2.416 179.052 176.600 0.060 0.000 0.985 123 E CA 1.586 58.014 56.400 0.047 0.000 0.801 123 E CB -0.461 29.262 29.700 0.038 0.000 0.750 123 E HN 0.755 nan 8.360 nan 0.000 0.452 124 S N 0.364 116.109 115.700 0.076 0.000 2.406 124 S HA 0.016 4.486 4.470 0.000 0.000 0.228 124 S C 2.194 176.872 174.600 0.130 0.000 1.020 124 S CA 0.688 58.948 58.200 0.100 0.000 0.965 124 S CB -0.232 63.041 63.200 0.122 0.000 0.798 124 S HN 0.265 nan 8.310 nan 0.000 0.488 125 A N 2.372 125.268 122.820 0.128 0.000 1.877 125 A HA 0.252 4.573 4.320 0.000 0.000 0.216 125 A C 2.573 180.219 177.584 0.104 0.000 1.186 125 A CA 1.816 53.941 52.037 0.147 0.000 0.620 125 A CB -1.560 17.510 19.000 0.117 0.000 0.822 125 A HN 0.861 nan 8.150 nan 0.000 0.443 126 A N -0.189 122.677 122.820 0.075 0.000 1.908 126 A HA -0.195 4.125 4.320 0.000 0.000 0.218 126 A C 2.269 179.889 177.584 0.060 0.000 1.181 126 A CA 1.649 53.721 52.037 0.058 0.000 0.627 126 A CB -0.473 18.555 19.000 0.045 0.000 0.818 126 A HN 0.573 nan 8.150 nan 0.000 0.445 127 R N -0.495 120.045 120.500 0.067 0.000 2.075 127 R HA -0.091 4.249 4.340 0.000 0.000 0.232 127 R C 2.143 178.500 176.300 0.094 0.000 1.126 127 R CA 1.485 57.629 56.100 0.074 0.000 0.963 127 R CB -0.327 30.011 30.300 0.063 0.000 0.858 127 R HN 0.680 nan 8.270 nan 0.000 0.435 128 E N 0.693 120.936 120.200 0.071 0.000 2.072 128 E HA -0.151 4.199 4.350 0.000 0.000 0.191 128 E C 2.049 178.467 176.600 -0.304 0.000 0.985 128 E CA 1.013 57.390 56.400 -0.038 0.000 0.801 128 E CB -0.094 29.576 29.700 -0.051 0.000 0.750 128 E HN 0.304 nan 8.360 nan 0.000 0.452 129 I N 1.265 121.744 120.570 -0.152 0.000 2.226 129 I HA -0.261 3.909 4.170 0.000 0.000 0.245 129 I C 2.509 178.735 176.117 0.183 0.000 1.100 129 I CA 0.947 62.283 61.300 0.060 0.000 1.374 129 I CB -0.274 37.789 38.000 0.105 0.000 1.057 129 I HN 0.075 nan 8.210 nan 0.000 0.413 130 A N -0.337 122.548 122.820 0.107 0.000 2.070 130 A HA -0.264 4.056 4.320 0.000 0.000 0.220 130 A C 2.221 179.826 177.584 0.035 0.000 1.159 130 A CA 1.298 53.386 52.037 0.086 0.000 0.656 130 A CB -0.868 18.168 19.000 0.060 0.000 0.800 130 A HN 0.553 nan 8.150 nan 0.000 0.453 131 Y N -1.672 118.582 120.300 -0.077 0.000 2.337 131 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 131 Y C 1.412 177.021 175.900 -0.485 0.000 1.123 131 Y CA 1.591 59.536 58.100 -0.258 0.000 1.201 131 Y CB 0.036 38.341 38.460 -0.258 0.000 1.011 131 Y HN 0.292 nan 8.280 nan 0.000 0.545 132 F N -2.299 117.599 119.950 -0.087 0.000 2.717 132 F HA 0.257 4.784 4.527 0.000 0.000 0.297 132 F C -0.443 175.075 175.800 -0.469 0.000 1.113 132 F CA -0.193 57.663 58.000 -0.239 0.000 1.319 132 F CB 0.330 39.236 39.000 -0.157 0.000 1.097 132 F HN -0.280 nan 8.300 nan 0.000 0.595 133 F N 0.234 120.255 119.950 0.118 0.000 2.477 133 F HA 0.583 5.110 4.527 -0.000 0.000 0.335 133 F C 0.723 176.531 175.800 0.013 0.000 1.130 133 F CA -1.378 56.669 58.000 0.078 0.000 0.948 133 F CB 0.885 39.946 39.000 0.102 0.000 1.154 133 F HN -0.151 nan 8.300 nan 0.000 0.439 134 G N 1.678 110.540 108.800 0.104 0.000 2.599 134 G HA2 0.206 4.166 3.960 0.000 0.000 0.264 134 G HA3 0.206 4.166 3.960 0.000 0.000 0.264 134 G C -0.338 174.612 174.900 0.083 0.000 1.200 134 G CA -0.621 44.509 45.100 0.051 0.000 0.896 134 G HN 0.466 nan 8.290 nan 0.000 0.536 135 E N -0.169 120.058 120.200 0.045 0.000 2.558 135 E HA 0.191 4.541 4.350 0.000 0.000 0.255 135 E C 1.291 177.919 176.600 0.046 0.000 0.968 135 E CA 1.442 57.867 56.400 0.042 0.000 0.939 135 E CB 0.714 30.426 29.700 0.021 0.000 0.921 135 E HN 1.060 nan 8.360 nan 0.000 0.477 136 G N 3.928 112.757 108.800 0.049 0.000 2.176 136 G HA2 -0.343 3.617 3.960 0.000 0.000 0.253 136 G HA3 -0.343 3.617 3.960 0.000 0.000 0.253 136 G C 0.848 175.788 174.900 0.067 0.000 0.979 136 G CA 0.472 45.599 45.100 0.045 0.000 0.641 136 G HN 0.565 nan 8.290 nan 0.000 0.530 137 E N -0.487 119.780 120.200 0.112 0.000 2.299 137 E HA 0.194 4.544 4.350 0.000 0.000 0.193 137 E C 0.925 177.624 176.600 0.166 0.000 0.998 137 E CA 0.382 56.887 56.400 0.175 0.000 0.851 137 E CB 0.437 30.302 29.700 0.274 0.000 0.795 137 E HN 0.388 nan 8.360 nan 0.000 0.492 138 V N 1.604 121.563 119.914 0.075 0.000 2.530 138 V HA 0.009 4.129 4.120 0.000 0.000 0.282 138 V C 0.016 176.100 176.094 -0.017 0.000 1.048 138 V CA -0.365 61.907 62.300 -0.045 0.000 0.997 138 V CB 1.077 32.833 31.823 -0.112 0.000 0.987 138 V HN 0.248 nan 8.190 nan 0.000 0.477 139 C N 7.831 127.113 119.300 -0.030 0.000 2.225 139 C HA 0.414 4.874 4.460 0.000 0.000 0.323 139 C C -1.701 173.272 174.990 -0.028 0.000 1.164 139 C CA -1.429 57.580 59.018 -0.014 0.000 1.565 139 C CB -0.129 27.611 27.740 0.001 0.000 2.124 139 C HN 0.699 nan 8.230 nan 0.000 0.461 140 P HA 0.131 nan 4.420 nan 0.000 0.269 140 P C -0.342 176.946 177.300 -0.019 0.000 1.215 140 P CA -0.022 63.062 63.100 -0.025 0.000 0.780 140 P CB 0.674 32.362 31.700 -0.019 0.000 0.898 141 R N 1.336 121.823 120.500 -0.021 0.000 2.442 141 R HA 0.196 4.536 4.340 0.000 0.000 0.291 141 R C 1.162 177.456 176.300 -0.011 0.000 1.069 141 R CA 0.263 56.353 56.100 -0.016 0.000 1.022 141 R CB -0.396 29.894 30.300 -0.018 0.000 0.976 141 R HN 0.566 nan 8.270 nan 0.000 0.443 142 T N -0.499 114.051 114.554 -0.007 0.000 3.084 142 T HA 0.246 4.596 4.350 0.000 0.000 0.270 142 T C 0.528 175.226 174.700 -0.004 0.000 1.008 142 T CA -0.474 61.623 62.100 -0.005 0.000 0.900 142 T CB 0.207 69.074 68.868 -0.002 0.000 1.084 142 T HN 0.712 nan 8.240 nan 0.000 0.538 143 R N 0.000 120.497 120.500 -0.004 0.000 2.786 143 R HA 0.000 4.340 4.340 0.000 0.000 0.208 143 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 143 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535