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 1cw0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADVHDKATRS KNMRAIATRD TAIEKRLASL LTGQGLAFRV QDASLPGRPD DATA SEQUENCE FVVDEYRCVI FTHGCFWHHH HCYLFKVPAT RTEFWLEKIG KNVERDRRDI DATA SEQUENCE SRLQELGWRV LIVWECALRG REKLTDEALT ERLEEWICGE GASAQIDTQG DATA SEQUENCE IHLLA 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 0.000 177.540 177.584 -0.074 0.000 1.274 2 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 3 D N 1.594 121.958 120.400 -0.060 0.000 2.399 3 D HA 0.276 4.918 4.640 0.002 0.000 0.241 3 D C 1.513 177.754 176.300 -0.098 0.000 1.133 3 D CA 0.768 54.722 54.000 -0.076 0.000 0.890 3 D CB 1.553 42.341 40.800 -0.021 0.000 1.201 3 D HN 0.945 nan 8.370 nan 0.000 0.432 4 V N 0.881 120.683 119.914 -0.186 0.000 3.649 4 V HA 0.183 4.305 4.120 0.002 0.000 0.275 4 V C 0.479 176.419 176.094 -0.257 0.000 1.281 4 V CA 0.457 62.614 62.300 -0.240 0.000 1.143 4 V CB -0.630 31.001 31.823 -0.319 0.000 0.892 4 V HN 0.407 nan 8.190 nan 0.000 0.441 5 H N 1.561 120.605 119.070 -0.043 0.000 2.731 5 H HA 0.588 5.146 4.556 0.003 0.000 0.368 5 H C -0.780 174.535 175.328 -0.021 0.000 1.168 5 H CA -0.525 55.505 56.048 -0.029 0.000 1.181 5 H CB 1.984 31.729 29.762 -0.028 0.000 1.743 5 H HN 0.480 nan 8.280 nan 0.000 0.547 6 D N -0.173 120.305 120.400 0.131 0.000 2.387 6 D HA 0.041 4.683 4.640 0.002 0.000 0.251 6 D C 1.238 177.569 176.300 0.052 0.000 1.141 6 D CA -0.652 53.386 54.000 0.063 0.000 0.987 6 D CB 1.474 42.297 40.800 0.038 0.000 1.116 6 D HN 0.522 nan 8.370 nan 0.000 0.491 7 K N 0.415 120.834 120.400 0.031 0.000 2.015 7 K HA -0.307 4.014 4.320 0.002 0.000 0.216 7 K C 1.899 178.505 176.600 0.009 0.000 1.052 7 K CA 2.089 58.390 56.287 0.023 0.000 0.937 7 K CB -0.666 31.843 32.500 0.014 0.000 0.719 7 K HN 0.469 nan 8.250 nan 0.000 0.446 8 A N 0.425 123.246 122.820 0.002 0.000 1.917 8 A HA -0.190 4.132 4.320 0.002 0.000 0.219 8 A C 2.276 179.838 177.584 -0.036 0.000 1.182 8 A CA 2.464 54.494 52.037 -0.011 0.000 0.633 8 A CB -1.208 17.787 19.000 -0.008 0.000 0.819 8 A HN 0.583 nan 8.150 nan 0.000 0.448 9 T N -0.880 113.644 114.554 -0.050 0.000 2.812 9 T HA -0.101 4.250 4.350 0.002 0.000 0.264 9 T C 2.088 176.636 174.700 -0.253 0.000 1.042 9 T CA 1.594 63.606 62.100 -0.147 0.000 1.140 9 T CB -0.213 68.577 68.868 -0.131 0.000 0.870 9 T HN 0.562 nan 8.240 nan 0.000 0.445 10 R N 1.741 122.163 120.500 -0.129 0.000 2.096 10 R HA 0.026 4.368 4.340 0.002 0.000 0.235 10 R C 2.371 178.652 176.300 -0.030 0.000 1.127 10 R CA 1.764 57.822 56.100 -0.069 0.000 0.968 10 R CB -0.997 29.343 30.300 0.066 0.000 0.861 10 R HN 0.195 nan 8.270 nan 0.000 0.440 11 S N 0.539 116.231 115.700 -0.014 0.000 2.368 11 S HA -0.131 4.341 4.470 0.002 0.000 0.225 11 S C 1.634 176.231 174.600 -0.005 0.000 1.030 11 S CA 1.490 59.696 58.200 0.010 0.000 0.999 11 S CB -0.294 62.910 63.200 0.007 0.000 0.844 11 S HN 0.512 nan 8.310 nan 0.000 0.459 12 K N 1.653 122.026 120.400 -0.045 0.000 2.026 12 K HA -0.145 4.177 4.320 0.002 0.000 0.208 12 K C 1.946 178.519 176.600 -0.044 0.000 1.048 12 K CA 1.730 57.989 56.287 -0.047 0.000 0.929 12 K CB -0.406 32.051 32.500 -0.071 0.000 0.713 12 K HN 0.369 nan 8.250 nan 0.000 0.439 13 N N -0.731 117.911 118.700 -0.096 0.000 2.069 13 N HA -0.181 4.560 4.740 0.002 0.000 0.191 13 N C 1.826 177.360 175.510 0.040 0.000 1.031 13 N CA 1.515 54.528 53.050 -0.061 0.000 0.852 13 N CB 0.011 38.414 38.487 -0.140 0.000 1.018 13 N HN 0.152 nan 8.380 nan 0.000 0.423 14 M N 0.706 120.349 119.600 0.072 0.000 2.229 14 M HA -0.040 4.442 4.480 0.002 0.000 0.264 14 M C 1.817 178.187 176.300 0.116 0.000 1.063 14 M CA 1.186 56.581 55.300 0.157 0.000 1.114 14 M CB -0.824 31.893 32.600 0.195 0.000 1.387 14 M HN 0.153 nan 8.290 nan 0.000 0.420 15 R N -0.663 119.876 120.500 0.065 0.000 2.148 15 R HA 0.048 4.390 4.340 0.002 0.000 0.223 15 R C 1.952 178.273 176.300 0.035 0.000 1.088 15 R CA 1.150 57.275 56.100 0.042 0.000 0.985 15 R CB -0.305 30.009 30.300 0.023 0.000 0.880 15 R HN 0.351 nan 8.270 nan 0.000 0.451 16 A N 1.043 123.886 122.820 0.038 0.000 2.119 16 A HA 0.042 4.363 4.320 0.002 0.000 0.216 16 A C 1.049 178.662 177.584 0.048 0.000 1.152 16 A CA 0.205 52.264 52.037 0.035 0.000 0.708 16 A CB -0.119 18.899 19.000 0.030 0.000 0.805 16 A HN 0.107 nan 8.150 nan 0.000 0.460 17 I N 1.482 122.093 120.570 0.068 0.000 2.581 17 I HA 0.192 4.364 4.170 0.002 0.000 0.285 17 I C 0.885 177.003 176.117 0.003 0.000 1.129 17 I CA -0.345 60.996 61.300 0.068 0.000 1.397 17 I CB 0.612 38.690 38.000 0.130 0.000 1.399 17 I HN 0.277 nan 8.210 nan 0.000 0.537 18 A N 4.573 127.394 122.820 0.001 0.000 2.287 18 A HA 0.438 4.760 4.320 0.002 0.000 0.273 18 A C 1.068 178.613 177.584 -0.064 0.000 1.091 18 A CA -0.150 51.873 52.037 -0.022 0.000 0.817 18 A CB 0.349 19.348 19.000 -0.002 0.000 1.069 18 A HN 0.796 nan 8.150 nan 0.000 0.492 19 T N -2.303 112.211 114.554 -0.066 0.000 3.069 19 T HA 0.381 4.732 4.350 0.002 0.000 0.252 19 T C 0.319 174.983 174.700 -0.060 0.000 1.053 19 T CA 0.050 62.099 62.100 -0.086 0.000 0.964 19 T CB -0.441 68.376 68.868 -0.085 0.000 1.005 19 T HN 0.916 nan 8.240 nan 0.000 0.532 20 R N -0.758 119.715 120.500 -0.045 0.000 2.690 20 R HA 0.469 4.811 4.340 0.002 0.000 0.269 20 R C -1.648 174.636 176.300 -0.026 0.000 1.037 20 R CA -0.814 55.257 56.100 -0.049 0.000 0.877 20 R CB -0.084 30.176 30.300 -0.067 0.000 1.255 20 R HN -0.136 nan 8.270 nan 0.000 0.467 21 D N 0.307 120.691 120.400 -0.027 0.000 2.723 21 D HA -0.159 4.483 4.640 0.002 0.000 0.236 21 D C -0.081 176.241 176.300 0.037 0.000 1.138 21 D CA 1.929 55.935 54.000 0.011 0.000 0.676 21 D CB -1.088 39.718 40.800 0.010 0.000 1.069 21 D HN 0.790 nan 8.370 nan 0.000 0.430 22 T N -3.970 110.613 114.554 0.048 0.000 2.732 22 T HA 0.587 4.938 4.350 0.002 0.000 0.287 22 T C 1.779 176.532 174.700 0.088 0.000 0.993 22 T CA -0.119 62.023 62.100 0.070 0.000 0.966 22 T CB 1.454 70.374 68.868 0.087 0.000 1.047 22 T HN 0.072 nan 8.240 nan 0.000 0.527 23 A N 0.793 123.671 122.820 0.096 0.000 1.883 23 A HA -0.060 4.262 4.320 0.002 0.000 0.217 23 A C 2.357 180.001 177.584 0.100 0.000 1.186 23 A CA 1.983 54.076 52.037 0.094 0.000 0.624 23 A CB -1.290 17.766 19.000 0.094 0.000 0.822 23 A HN 0.978 nan 8.150 nan 0.000 0.444 24 I N -2.974 117.666 120.570 0.117 0.000 2.394 24 I HA -0.170 4.001 4.170 0.002 0.000 0.251 24 I C 1.901 178.092 176.117 0.123 0.000 1.136 24 I CA 2.082 63.449 61.300 0.112 0.000 1.425 24 I CB -0.613 37.464 38.000 0.128 0.000 1.079 24 I HN 0.321 nan 8.210 nan 0.000 0.425 25 E N 1.679 121.974 120.200 0.159 0.000 2.107 25 E HA -0.146 4.206 4.350 0.002 0.000 0.191 25 E C 2.128 178.882 176.600 0.256 0.000 0.982 25 E CA 0.953 57.507 56.400 0.256 0.000 0.809 25 E CB 0.048 29.832 29.700 0.141 0.000 0.756 25 E HN 0.546 nan 8.360 nan 0.000 0.459 26 K N 0.583 121.074 120.400 0.152 0.000 2.057 26 K HA -0.162 4.160 4.320 0.002 0.000 0.206 26 K C 2.257 178.918 176.600 0.102 0.000 1.050 26 K CA 1.147 57.512 56.287 0.130 0.000 0.935 26 K CB -0.070 32.487 32.500 0.095 0.000 0.715 26 K HN -0.070 nan 8.250 nan 0.000 0.439 27 R N 0.945 121.488 120.500 0.071 0.000 2.075 27 R HA -0.112 4.230 4.340 0.002 0.000 0.232 27 R C 2.195 178.478 176.300 -0.027 0.000 1.126 27 R CA 0.957 57.075 56.100 0.030 0.000 0.963 27 R CB -0.312 30.005 30.300 0.029 0.000 0.858 27 R HN 0.066 nan 8.270 nan 0.000 0.435 28 L N 0.752 121.928 121.223 -0.077 0.000 2.046 28 L HA -0.006 4.336 4.340 0.002 0.000 0.208 28 L C 2.297 178.933 176.870 -0.390 0.000 1.077 28 L CA 2.133 56.789 54.840 -0.306 0.000 0.747 28 L CB -0.839 40.899 42.059 -0.535 0.000 0.896 28 L HN 0.324 nan 8.230 nan 0.000 0.432 29 A N -1.461 121.275 122.820 -0.141 0.000 1.883 29 A HA -0.292 4.030 4.320 0.002 0.000 0.217 29 A C 2.557 180.205 177.584 0.107 0.000 1.186 29 A CA 2.285 54.353 52.037 0.051 0.000 0.624 29 A CB -1.325 17.910 19.000 0.392 0.000 0.822 29 A HN 0.558 nan 8.150 nan 0.000 0.444 30 S N -0.566 115.185 115.700 0.085 0.000 2.368 30 S HA -0.124 4.348 4.470 0.002 0.000 0.225 30 S C 1.961 176.585 174.600 0.040 0.000 1.030 30 S CA 1.544 59.792 58.200 0.081 0.000 0.999 30 S CB -0.536 62.700 63.200 0.060 0.000 0.844 30 S HN 0.465 nan 8.310 nan 0.000 0.459 31 L N 0.761 121.968 121.223 -0.027 0.000 2.017 31 L HA -0.055 4.286 4.340 0.002 0.000 0.208 31 L C 2.522 179.369 176.870 -0.038 0.000 1.073 31 L CA 1.182 55.995 54.840 -0.046 0.000 0.745 31 L CB -0.522 41.480 42.059 -0.096 0.000 0.894 31 L HN 0.341 nan 8.230 nan 0.000 0.432 32 L N -1.067 120.101 121.223 -0.093 0.000 2.056 32 L HA -0.180 4.162 4.340 0.002 0.000 0.207 32 L C 2.613 179.591 176.870 0.180 0.000 1.078 32 L CA 1.377 56.201 54.840 -0.027 0.000 0.749 32 L CB -0.937 40.958 42.059 -0.272 0.000 0.901 32 L HN 0.242 nan 8.230 nan 0.000 0.433 33 T N -0.191 114.523 114.554 0.266 0.000 2.746 33 T HA -0.142 4.210 4.350 0.002 0.000 0.267 33 T C 1.831 176.605 174.700 0.123 0.000 1.039 33 T CA 1.421 63.663 62.100 0.236 0.000 1.142 33 T CB -0.545 68.454 68.868 0.219 0.000 0.866 33 T HN 0.573 nan 8.240 nan 0.000 0.444 34 G N 0.617 109.470 108.800 0.088 0.000 2.448 34 G HA2 -0.221 3.741 3.960 0.002 0.000 0.219 34 G HA3 -0.221 3.741 3.960 0.002 0.000 0.219 34 G C 1.320 176.251 174.900 0.052 0.000 1.127 34 G CA 0.765 45.899 45.100 0.056 0.000 0.766 34 G HN 0.567 nan 8.290 nan 0.000 0.552 35 Q N -0.177 119.659 119.800 0.060 0.000 2.444 35 Q HA 0.290 4.632 4.340 0.002 0.000 0.206 35 Q C 1.635 177.680 176.000 0.075 0.000 0.948 35 Q CA 0.837 56.672 55.803 0.055 0.000 0.946 35 Q CB -0.180 28.583 28.738 0.041 0.000 1.027 35 Q HN 0.422 nan 8.270 nan 0.000 0.513 36 G N 0.897 109.750 108.800 0.088 0.000 2.136 36 G HA2 -0.251 3.711 3.960 0.002 0.000 0.242 36 G HA3 -0.251 3.711 3.960 0.002 0.000 0.242 36 G C -0.221 174.745 174.900 0.109 0.000 0.989 36 G CA 0.279 45.430 45.100 0.084 0.000 0.682 36 G HN 0.320 nan 8.290 nan 0.000 0.522 37 L N 0.700 122.022 121.223 0.165 0.000 2.281 37 L HA 0.596 4.938 4.340 0.002 0.000 0.285 37 L C 1.140 178.131 176.870 0.202 0.000 1.074 37 L CA -0.100 54.870 54.840 0.217 0.000 0.817 37 L CB 1.571 43.798 42.059 0.281 0.000 1.168 37 L HN 0.266 nan 8.230 nan 0.000 0.434 38 A N 5.329 128.208 122.820 0.097 0.000 3.056 38 A HA 0.354 4.675 4.320 0.002 0.000 0.274 38 A C -0.068 177.514 177.584 -0.003 0.000 1.661 38 A CA -0.540 51.474 52.037 -0.038 0.000 1.363 38 A CB -0.995 17.985 19.000 -0.033 0.000 1.139 38 A HN 0.558 nan 8.150 nan 0.000 0.598 39 F N -0.313 119.692 119.950 0.093 0.000 2.378 39 F HA 0.734 5.262 4.527 0.002 0.000 0.319 39 F C 0.432 176.283 175.800 0.085 0.000 1.155 39 F CA -1.167 56.901 58.000 0.113 0.000 1.157 39 F CB 0.711 39.814 39.000 0.171 0.000 1.252 39 F HN 0.254 nan 8.300 nan 0.000 0.550 40 R N 0.636 121.329 120.500 0.322 0.000 2.758 40 R HA 0.808 5.150 4.340 0.002 0.000 0.265 40 R C -1.018 175.417 176.300 0.225 0.000 1.016 40 R CA -1.115 55.084 56.100 0.165 0.000 1.040 40 R CB 2.205 32.548 30.300 0.072 0.000 1.152 40 R HN 0.782 nan 8.270 nan 0.000 0.503 41 V N -1.373 118.572 119.914 0.052 0.000 3.130 41 V HA 0.336 4.458 4.120 0.002 0.000 0.310 41 V C -0.711 175.291 176.094 -0.154 0.000 1.158 41 V CA -1.101 61.129 62.300 -0.117 0.000 1.029 41 V CB 1.972 33.696 31.823 -0.165 0.000 1.057 41 V HN 0.639 nan 8.190 nan 0.000 0.436 42 Q N 0.681 120.341 119.800 -0.232 0.000 2.431 42 Q HA -0.198 4.143 4.340 0.002 0.000 0.344 42 Q C -0.127 175.798 176.000 -0.125 0.000 1.384 42 Q CA 1.342 57.043 55.803 -0.170 0.000 0.984 42 Q CB -1.632 27.027 28.738 -0.131 0.000 1.204 42 Q HN 1.098 nan 8.270 nan 0.000 0.392 43 D N -0.336 119.975 120.400 -0.149 0.000 2.416 43 D HA 0.288 4.930 4.640 0.002 0.000 0.240 43 D C 0.881 177.124 176.300 -0.094 0.000 1.250 43 D CA 0.664 54.590 54.000 -0.124 0.000 0.967 43 D CB 0.292 40.986 40.800 -0.176 0.000 1.059 43 D HN 0.372 nan 8.370 nan 0.000 0.512 44 A N 2.755 125.539 122.820 -0.060 0.000 2.248 44 A HA -0.098 4.224 4.320 0.002 0.000 0.210 44 A C 1.958 179.527 177.584 -0.025 0.000 1.174 44 A CA 1.067 53.082 52.037 -0.037 0.000 0.750 44 A CB -0.170 18.814 19.000 -0.028 0.000 0.780 44 A HN 0.496 nan 8.150 nan 0.000 0.478 45 S N -1.166 114.516 115.700 -0.030 0.000 2.524 45 S HA 0.345 4.816 4.470 0.002 0.000 0.216 45 S C 0.442 175.037 174.600 -0.008 0.000 0.987 45 S CA -0.290 57.905 58.200 -0.008 0.000 0.909 45 S CB -0.323 62.881 63.200 0.007 0.000 0.781 45 S HN 0.340 nan 8.310 nan 0.000 0.521 46 L N 1.465 122.657 121.223 -0.051 0.000 2.334 46 L HA 0.573 4.914 4.340 0.002 0.000 0.270 46 L C -2.707 174.152 176.870 -0.019 0.000 1.018 46 L CA -2.997 51.802 54.840 -0.068 0.000 0.811 46 L CB 1.190 43.109 42.059 -0.234 0.000 1.271 46 L HN -0.093 nan 8.230 nan 0.000 0.443 47 P HA 0.098 nan 4.420 nan 0.000 0.267 47 P C 0.636 178.012 177.300 0.126 0.000 1.205 47 P CA 0.506 63.643 63.100 0.061 0.000 0.765 47 P CB 0.722 32.465 31.700 0.073 0.000 0.828 48 G N 3.465 112.333 108.800 0.113 0.000 2.184 48 G HA2 -0.374 3.587 3.960 0.002 0.000 0.264 48 G HA3 -0.374 3.587 3.960 0.002 0.000 0.264 48 G C 0.469 175.525 174.900 0.260 0.000 0.975 48 G CA 0.210 45.418 45.100 0.181 0.000 0.642 48 G HN 0.808 nan 8.290 nan 0.000 0.536 49 R N -0.715 119.853 120.500 0.113 0.000 2.939 49 R HA -0.137 4.205 4.340 0.002 0.000 0.255 49 R C -2.204 174.073 176.300 -0.038 0.000 0.882 49 R CA 0.749 56.857 56.100 0.014 0.000 0.658 49 R CB -1.592 28.710 30.300 0.004 0.000 1.447 49 R HN 0.387 nan 8.270 nan 0.000 0.506 50 P HA -0.091 nan 4.420 nan 0.000 0.261 50 P C 0.045 177.043 177.300 -0.503 0.000 1.165 50 P CA 0.264 62.912 63.100 -0.754 0.000 0.759 50 P CB 0.566 31.835 31.700 -0.719 0.000 0.772 51 D N 1.924 122.015 120.400 -0.516 0.000 2.144 51 D HA -0.075 4.566 4.640 0.002 0.000 0.199 51 D C 0.399 176.243 176.300 -0.760 0.000 0.984 51 D CA 1.693 55.418 54.000 -0.459 0.000 0.834 51 D CB -0.092 40.566 40.800 -0.238 0.000 0.955 51 D HN 0.356 nan 8.370 nan 0.000 0.465 52 F N -0.834 118.922 119.950 -0.323 0.000 2.576 52 F HA 0.432 4.960 4.527 0.002 0.000 0.313 52 F C -0.322 175.340 175.800 -0.231 0.000 1.078 52 F CA -1.068 56.787 58.000 -0.241 0.000 0.921 52 F CB 2.238 41.039 39.000 -0.332 0.000 1.232 52 F HN -0.457 nan 8.300 nan 0.000 0.459 53 V N 2.823 122.790 119.914 0.088 0.000 2.577 53 V HA 0.501 4.623 4.120 0.002 0.000 0.303 53 V C -0.956 175.261 176.094 0.204 0.000 1.042 53 V CA -0.833 61.482 62.300 0.025 0.000 0.872 53 V CB 2.004 33.769 31.823 -0.097 0.000 0.998 53 V HN 0.514 nan 8.190 nan 0.000 0.423 54 V N 3.688 123.754 119.914 0.253 0.000 2.250 54 V HA 0.267 4.388 4.120 0.002 0.000 0.268 54 V C 0.843 177.146 176.094 0.349 0.000 1.043 54 V CA -0.352 62.135 62.300 0.312 0.000 0.814 54 V CB 0.686 32.705 31.823 0.327 0.000 1.072 54 V HN 0.899 nan 8.190 nan 0.000 0.451 55 D N 2.261 122.842 120.400 0.302 0.000 2.116 55 D HA -0.255 4.387 4.640 0.002 0.000 0.193 55 D C 1.850 178.211 176.300 0.102 0.000 0.998 55 D CA 1.924 56.086 54.000 0.271 0.000 0.836 55 D CB 0.364 41.274 40.800 0.183 0.000 0.951 55 D HN 0.795 nan 8.370 nan 0.000 0.449 56 E N -0.226 119.991 120.200 0.028 0.000 2.219 56 E HA -0.224 4.128 4.350 0.002 0.000 0.198 56 E C 0.634 177.004 176.600 -0.383 0.000 0.998 56 E CA 1.104 57.394 56.400 -0.185 0.000 0.818 56 E CB -0.006 29.579 29.700 -0.191 0.000 0.741 56 E HN 0.384 nan 8.360 nan 0.000 0.477 57 Y N -0.414 119.914 120.300 0.048 0.000 2.706 57 Y HA 0.281 4.833 4.550 0.002 0.000 0.255 57 Y C 0.066 175.964 175.900 -0.003 0.000 1.163 57 Y CA -0.161 57.937 58.100 -0.003 0.000 1.174 57 Y CB 0.474 38.925 38.460 -0.016 0.000 1.200 57 Y HN -0.058 nan 8.280 nan 0.000 0.544 58 R N 1.008 121.572 120.500 0.107 0.000 3.184 58 R HA -0.224 4.117 4.340 0.002 0.000 0.242 58 R C -1.273 175.208 176.300 0.302 0.000 0.907 58 R CA 0.902 56.993 56.100 -0.015 0.000 0.618 58 R CB -1.805 28.325 30.300 -0.285 0.000 1.016 58 R HN 0.437 nan 8.270 nan 0.000 0.469 59 C N -1.002 118.635 119.300 0.563 0.000 3.090 59 C HA 0.902 5.363 4.460 0.002 0.000 0.305 59 C C 0.329 175.588 174.990 0.447 0.000 1.292 59 C CA -0.496 58.853 59.018 0.552 0.000 1.482 59 C CB 1.723 29.685 27.740 0.370 0.000 1.897 59 C HN 0.607 nan 8.230 nan 0.000 0.469 60 V N -0.114 119.971 119.914 0.284 0.000 3.046 60 V HA 0.848 4.970 4.120 0.002 0.000 0.316 60 V C -0.760 175.288 176.094 -0.076 0.000 1.104 60 V CA -0.838 61.436 62.300 -0.043 0.000 1.006 60 V CB 1.816 33.426 31.823 -0.355 0.000 1.058 60 V HN 0.989 nan 8.190 nan 0.000 0.440 61 I N 2.009 122.444 120.570 -0.226 0.000 2.569 61 I HA 0.517 4.688 4.170 0.002 0.000 0.290 61 I C -1.381 174.550 176.117 -0.310 0.000 1.088 61 I CA -0.131 61.023 61.300 -0.244 0.000 1.047 61 I CB 2.160 40.026 38.000 -0.223 0.000 1.237 61 I HN 0.552 nan 8.210 nan 0.000 0.421 62 F N 2.696 122.509 119.950 -0.228 0.000 2.469 62 F HA 0.447 4.976 4.527 0.002 0.000 0.332 62 F C 0.536 176.133 175.800 -0.338 0.000 1.103 62 F CA -0.655 57.194 58.000 -0.252 0.000 0.979 62 F CB 2.314 41.054 39.000 -0.433 0.000 1.137 62 F HN 0.339 nan 8.300 nan 0.000 0.463 63 T N -0.381 114.202 114.554 0.049 0.000 2.770 63 T HA 0.371 4.723 4.350 0.002 0.000 0.297 63 T C -0.825 173.894 174.700 0.032 0.000 0.997 63 T CA -0.766 61.322 62.100 -0.020 0.000 0.949 63 T CB 0.191 69.121 68.868 0.103 0.000 0.941 63 T HN 0.343 nan 8.240 nan 0.000 0.457 64 H N 1.922 120.784 119.070 -0.346 0.000 2.517 64 H HA 0.551 5.108 4.556 0.002 0.000 0.317 64 H C 0.915 176.313 175.328 0.116 0.000 1.080 64 H CA -0.659 55.136 56.048 -0.422 0.000 1.301 64 H CB 1.013 30.084 29.762 -1.150 0.000 1.425 64 H HN 0.989 nan 8.280 nan 0.000 0.471 65 G N 1.528 110.658 108.800 0.550 0.000 2.378 65 G HA2 0.079 4.041 3.960 0.002 0.000 0.255 65 G HA3 0.079 4.041 3.960 0.002 0.000 0.255 65 G C 0.895 176.176 174.900 0.634 0.000 1.270 65 G CA -0.504 44.949 45.100 0.588 0.000 0.876 65 G HN 0.864 nan 8.290 nan 0.000 0.521 66 C N 2.542 122.161 119.300 0.532 0.000 2.422 66 C HA -0.091 4.370 4.460 0.002 0.000 0.279 66 C C 2.226 177.529 174.990 0.520 0.000 1.305 66 C CA 0.575 59.923 59.018 0.550 0.000 1.757 66 C CB -1.272 26.721 27.740 0.421 0.000 1.962 66 C HN 0.799 nan 8.230 nan 0.000 0.499 67 F N 0.633 120.699 119.950 0.193 0.000 2.074 67 F HA 0.003 4.531 4.527 0.002 0.000 0.293 67 F C 2.077 177.901 175.800 0.039 0.000 1.116 67 F CA 1.120 59.135 58.000 0.025 0.000 1.212 67 F CB -0.871 37.829 39.000 -0.500 0.000 0.998 67 F HN 0.277 nan 8.300 nan 0.000 0.471 68 W N 0.092 121.409 121.300 0.028 0.000 2.325 68 W HA -0.204 4.457 4.660 0.002 0.000 0.299 68 W C 2.113 178.409 176.519 -0.372 0.000 1.215 68 W CA 1.680 58.867 57.345 -0.264 0.000 1.244 68 W CB -0.720 28.612 29.460 -0.214 0.000 1.140 68 W HN 0.140 nan 8.180 nan 0.000 0.523 69 H N -1.719 117.495 119.070 0.239 0.000 2.520 69 H HA 0.081 4.638 4.556 0.002 0.000 0.284 69 H C -0.153 175.349 175.328 0.289 0.000 1.037 69 H CA 0.550 56.689 56.048 0.151 0.000 1.168 69 H CB -0.852 28.849 29.762 -0.102 0.000 1.497 69 H HN 0.335 nan 8.280 nan 0.000 0.547 70 H N 0.963 120.084 119.070 0.085 0.000 2.631 70 H HA -0.220 4.337 4.556 0.002 0.000 0.322 70 H C -0.330 174.880 175.328 -0.197 0.000 1.035 70 H CA -0.002 55.833 56.048 -0.355 0.000 1.070 70 H CB -1.293 28.152 29.762 -0.529 0.000 1.622 70 H HN 0.590 nan 8.280 nan 0.000 0.373 71 H N 3.018 122.042 119.070 -0.077 0.000 2.582 71 H HA 0.106 4.663 4.556 0.002 0.000 0.345 71 H C 0.280 175.427 175.328 -0.301 0.000 1.104 71 H CA -0.631 55.142 56.048 -0.458 0.000 1.390 71 H CB 0.624 30.061 29.762 -0.542 0.000 1.461 71 H HN 0.586 nan 8.280 nan 0.000 0.551 72 H N 5.243 123.949 119.070 -0.606 0.000 2.680 72 H HA 0.137 4.694 4.556 0.002 0.000 0.224 72 H C 0.090 175.155 175.328 -0.438 0.000 1.866 72 H CA -0.377 55.417 56.048 -0.423 0.000 1.302 72 H CB -0.419 29.116 29.762 -0.378 0.000 1.709 72 H HN 0.461 nan 8.280 nan 0.000 0.537 73 C N -0.119 119.026 119.300 -0.258 0.000 3.259 73 C HA 0.243 4.704 4.460 0.002 0.000 0.328 73 C C 1.868 176.858 174.990 -0.001 0.000 1.425 73 C CA -1.041 57.871 59.018 -0.177 0.000 1.465 73 C CB 0.060 27.622 27.740 -0.296 0.000 1.890 73 C HN 0.715 nan 8.230 nan 0.000 0.450 74 Y N 0.497 120.794 120.300 -0.004 0.000 2.465 74 Y HA 0.088 4.639 4.550 0.002 0.000 0.289 74 Y C 1.546 177.470 175.900 0.040 0.000 1.150 74 Y CA 1.300 59.410 58.100 0.017 0.000 1.293 74 Y CB -0.664 37.800 38.460 0.006 0.000 0.977 74 Y HN 0.549 nan 8.280 nan 0.000 0.556 75 L N -0.858 120.004 121.223 -0.602 0.000 2.395 75 L HA 0.027 4.369 4.340 0.002 0.000 0.218 75 L C 0.298 177.106 176.870 -0.102 0.000 1.130 75 L CA 0.084 54.666 54.840 -0.430 0.000 0.826 75 L CB -0.112 41.722 42.059 -0.376 0.000 0.941 75 L HN 0.262 nan 8.230 nan 0.000 0.451 76 F N 1.414 121.289 119.950 -0.124 0.000 2.410 76 F HA 0.409 4.937 4.527 0.002 0.000 0.349 76 F C -0.107 175.642 175.800 -0.084 0.000 1.117 76 F CA -0.552 57.414 58.000 -0.056 0.000 1.104 76 F CB 0.548 39.542 39.000 -0.010 0.000 1.122 76 F HN -0.303 nan 8.300 nan 0.000 0.483 77 K N 5.158 125.017 120.400 -0.902 0.000 2.468 77 K HA 0.386 4.708 4.320 0.002 0.000 0.252 77 K C -1.291 174.758 176.600 -0.917 0.000 0.932 77 K CA -0.815 55.076 56.287 -0.661 0.000 0.794 77 K CB 2.158 34.426 32.500 -0.386 0.000 1.241 77 K HN 0.398 nan 8.250 nan 0.000 0.428 78 V N 4.816 124.416 119.914 -0.523 0.000 2.479 78 V HA 0.117 4.239 4.120 0.002 0.000 0.281 78 V C -1.885 174.061 176.094 -0.246 0.000 1.031 78 V CA -1.284 60.821 62.300 -0.325 0.000 1.038 78 V CB 0.276 32.056 31.823 -0.071 0.000 0.981 78 V HN 0.565 nan 8.190 nan 0.000 0.478 79 P HA 0.068 nan 4.420 nan 0.000 0.264 79 P C 0.294 177.543 177.300 -0.085 0.000 1.183 79 P CA 0.126 63.087 63.100 -0.233 0.000 0.763 79 P CB 0.671 32.158 31.700 -0.355 0.000 0.807 80 A N 2.314 125.079 122.820 -0.092 0.000 2.275 80 A HA 0.150 4.471 4.320 0.002 0.000 0.212 80 A C 0.537 178.127 177.584 0.009 0.000 1.201 80 A CA 0.715 52.730 52.037 -0.037 0.000 0.843 80 A CB -0.218 18.747 19.000 -0.058 0.000 0.873 80 A HN 0.503 nan 8.150 nan 0.000 0.492 81 T N -0.125 114.452 114.554 0.039 0.000 2.812 81 T HA 0.500 4.851 4.350 0.002 0.000 0.282 81 T C 0.069 174.912 174.700 0.238 0.000 0.990 81 T CA -0.528 61.629 62.100 0.096 0.000 0.960 81 T CB 1.081 69.989 68.868 0.066 0.000 0.948 81 T HN 0.405 nan 8.240 nan 0.000 0.438 82 R N 1.301 121.922 120.500 0.202 0.000 3.422 82 R HA -0.198 4.144 4.340 0.002 0.000 0.267 82 R C 1.310 177.838 176.300 0.380 0.000 1.074 82 R CA 0.688 56.936 56.100 0.247 0.000 0.718 82 R CB -2.353 28.080 30.300 0.221 0.000 1.157 82 R HN 0.791 nan 8.270 nan 0.000 0.440 83 T N -0.023 114.691 114.554 0.267 0.000 2.653 83 T HA -0.244 4.107 4.350 0.002 0.000 0.268 83 T C 1.443 176.278 174.700 0.226 0.000 1.035 83 T CA 1.834 64.079 62.100 0.240 0.000 1.154 83 T CB -0.083 68.862 68.868 0.128 0.000 0.862 83 T HN 0.406 nan 8.240 nan 0.000 0.441 84 E N 0.456 120.756 120.200 0.166 0.000 2.058 84 E HA -0.075 4.277 4.350 0.002 0.000 0.194 84 E C 1.689 178.357 176.600 0.114 0.000 0.997 84 E CA 0.942 57.413 56.400 0.118 0.000 0.801 84 E CB -0.575 29.181 29.700 0.093 0.000 0.746 84 E HN 0.583 nan 8.360 nan 0.000 0.450 85 F N -0.742 119.197 119.950 -0.019 0.000 2.069 85 F HA -0.205 4.323 4.527 0.002 0.000 0.298 85 F C 1.738 177.429 175.800 -0.182 0.000 1.113 85 F CA 1.640 59.552 58.000 -0.147 0.000 1.214 85 F CB -0.435 38.408 39.000 -0.262 0.000 0.978 85 F HN 0.057 nan 8.300 nan 0.000 0.474 86 W N 0.612 121.977 121.300 0.110 0.000 2.358 86 W HA -0.117 4.544 4.660 0.002 0.000 0.303 86 W C 2.325 178.775 176.519 -0.114 0.000 1.208 86 W CA 1.172 58.502 57.345 -0.024 0.000 1.274 86 W CB -0.654 28.873 29.460 0.111 0.000 1.138 86 W HN 0.026 nan 8.180 nan 0.000 0.515 87 L N 0.028 121.340 121.223 0.149 0.000 2.046 87 L HA -0.229 4.112 4.340 0.002 0.000 0.208 87 L C 2.441 179.305 176.870 -0.010 0.000 1.077 87 L CA 1.868 56.750 54.840 0.070 0.000 0.747 87 L CB -0.848 41.255 42.059 0.073 0.000 0.896 87 L HN 0.089 nan 8.230 nan 0.000 0.432 88 E N 0.818 120.971 120.200 -0.077 0.000 2.047 88 E HA -0.289 4.063 4.350 0.002 0.000 0.191 88 E C 2.181 178.673 176.600 -0.180 0.000 0.987 88 E CA 1.393 57.721 56.400 -0.119 0.000 0.799 88 E CB 0.077 29.693 29.700 -0.140 0.000 0.752 88 E HN 0.267 nan 8.360 nan 0.000 0.449 89 K N 0.687 120.886 120.400 -0.335 0.000 2.002 89 K HA -0.144 4.177 4.320 0.002 0.000 0.209 89 K C 2.009 178.521 176.600 -0.146 0.000 1.048 89 K CA 1.895 57.973 56.287 -0.348 0.000 0.930 89 K CB -0.331 31.760 32.500 -0.682 0.000 0.714 89 K HN 0.222 nan 8.250 nan 0.000 0.438 90 I N 0.736 121.263 120.570 -0.071 0.000 2.286 90 I HA -0.148 4.024 4.170 0.002 0.000 0.248 90 I C 2.419 178.532 176.117 -0.007 0.000 1.115 90 I CA 1.415 62.697 61.300 -0.030 0.000 1.392 90 I CB -0.615 37.363 38.000 -0.037 0.000 1.065 90 I HN 0.468 nan 8.210 nan 0.000 0.418 91 G N 0.700 109.497 108.800 -0.004 0.000 2.440 91 G HA2 -0.250 3.712 3.960 0.002 0.000 0.218 91 G HA3 -0.250 3.712 3.960 0.002 0.000 0.218 91 G C 1.745 176.644 174.900 -0.003 0.000 1.154 91 G CA 0.702 45.814 45.100 0.019 0.000 0.767 91 G HN 0.310 nan 8.290 nan 0.000 0.552 92 K N 0.187 120.564 120.400 -0.038 0.000 2.097 92 K HA -0.061 4.260 4.320 0.002 0.000 0.205 92 K C 2.399 178.978 176.600 -0.036 0.000 1.050 92 K CA 1.027 57.288 56.287 -0.043 0.000 0.938 92 K CB -0.096 32.362 32.500 -0.070 0.000 0.718 92 K HN 0.142 nan 8.250 nan 0.000 0.442 93 N N 0.587 119.261 118.700 -0.043 0.000 2.084 93 N HA -0.138 4.604 4.740 0.002 0.000 0.190 93 N C 1.812 177.318 175.510 -0.007 0.000 1.030 93 N CA 1.020 54.041 53.050 -0.049 0.000 0.849 93 N CB -0.480 37.950 38.487 -0.095 0.000 1.012 93 N HN -0.065 nan 8.380 nan 0.000 0.423 94 V N 1.522 121.451 119.914 0.026 0.000 2.343 94 V HA -0.209 3.912 4.120 0.002 0.000 0.247 94 V C 2.360 178.475 176.094 0.035 0.000 1.051 94 V CA 1.843 64.180 62.300 0.062 0.000 1.036 94 V CB -0.565 31.306 31.823 0.079 0.000 0.654 94 V HN 0.442 nan 8.190 nan 0.000 0.451 95 E N 0.686 120.896 120.200 0.017 0.000 2.106 95 E HA -0.283 4.069 4.350 0.002 0.000 0.192 95 E C 2.423 179.022 176.600 -0.001 0.000 0.984 95 E CA 1.514 57.918 56.400 0.008 0.000 0.806 95 E CB -0.155 29.546 29.700 0.002 0.000 0.750 95 E HN 0.571 nan 8.360 nan 0.000 0.458 96 R N 0.405 120.899 120.500 -0.011 0.000 2.075 96 R HA -0.146 4.195 4.340 0.002 0.000 0.232 96 R C 1.666 177.944 176.300 -0.037 0.000 1.126 96 R CA 1.875 57.962 56.100 -0.021 0.000 0.963 96 R CB -0.137 30.146 30.300 -0.028 0.000 0.858 96 R HN 0.140 nan 8.270 nan 0.000 0.435 97 D N 0.403 120.780 120.400 -0.040 0.000 2.116 97 D HA -0.175 4.466 4.640 0.002 0.000 0.193 97 D C 2.015 178.277 176.300 -0.063 0.000 0.998 97 D CA 1.234 55.185 54.000 -0.082 0.000 0.836 97 D CB -0.185 40.602 40.800 -0.021 0.000 0.951 97 D HN 0.285 nan 8.370 nan 0.000 0.449 98 R N 0.275 120.768 120.500 -0.012 0.000 2.073 98 R HA -0.080 4.262 4.340 0.002 0.000 0.234 98 R C 2.406 178.707 176.300 0.001 0.000 1.134 98 R CA 0.988 57.090 56.100 0.003 0.000 0.952 98 R CB -0.246 30.064 30.300 0.016 0.000 0.850 98 R HN 0.181 nan 8.270 nan 0.000 0.433 99 R N 1.018 121.518 120.500 -0.001 0.000 2.081 99 R HA -0.153 4.188 4.340 0.002 0.000 0.235 99 R C 1.295 177.603 176.300 0.013 0.000 1.131 99 R CA 2.007 58.112 56.100 0.009 0.000 0.960 99 R CB -0.193 30.111 30.300 0.007 0.000 0.856 99 R HN 0.134 nan 8.270 nan 0.000 0.436 100 D N 0.765 121.159 120.400 -0.010 0.000 2.104 100 D HA -0.170 4.472 4.640 0.002 0.000 0.194 100 D C 2.028 178.352 176.300 0.040 0.000 0.994 100 D CA 1.483 55.485 54.000 0.003 0.000 0.830 100 D CB -0.230 40.528 40.800 -0.069 0.000 0.959 100 D HN 0.341 nan 8.370 nan 0.000 0.452 101 I N 0.960 121.533 120.570 0.004 0.000 2.163 101 I HA -0.266 3.905 4.170 0.002 0.000 0.243 101 I C 2.425 178.595 176.117 0.089 0.000 1.085 101 I CA 0.886 62.220 61.300 0.057 0.000 1.347 101 I CB -0.124 37.888 38.000 0.021 0.000 1.044 101 I HN -0.102 nan 8.210 nan 0.000 0.408 102 S N 0.337 116.075 115.700 0.064 0.000 2.359 102 S HA -0.198 4.273 4.470 0.002 0.000 0.224 102 S C 2.061 176.712 174.600 0.085 0.000 1.035 102 S CA 1.332 59.573 58.200 0.069 0.000 1.018 102 S CB -0.322 62.907 63.200 0.049 0.000 0.876 102 S HN 0.354 nan 8.310 nan 0.000 0.448 103 R N 0.680 121.229 120.500 0.082 0.000 2.073 103 R HA 0.013 4.354 4.340 0.002 0.000 0.234 103 R C 2.324 178.708 176.300 0.139 0.000 1.134 103 R CA 1.194 57.351 56.100 0.094 0.000 0.952 103 R CB -0.589 29.758 30.300 0.079 0.000 0.850 103 R HN 0.319 nan 8.270 nan 0.000 0.433 104 L N 0.671 121.990 121.223 0.160 0.000 2.042 104 L HA -0.277 4.065 4.340 0.002 0.000 0.210 104 L C 2.568 179.612 176.870 0.291 0.000 1.076 104 L CA 1.581 56.562 54.840 0.233 0.000 0.749 104 L CB -0.366 41.817 42.059 0.206 0.000 0.893 104 L HN 0.283 nan 8.230 nan 0.000 0.432 105 Q N -0.428 119.498 119.800 0.210 0.000 2.124 105 Q HA -0.242 4.100 4.340 0.002 0.000 0.202 105 Q C 2.092 178.174 176.000 0.137 0.000 0.977 105 Q CA 1.539 57.447 55.803 0.177 0.000 0.850 105 Q CB -0.052 28.767 28.738 0.136 0.000 0.901 105 Q HN 0.503 nan 8.270 nan 0.000 0.429 106 E N 0.224 120.497 120.200 0.122 0.000 2.265 106 E HA -0.137 4.215 4.350 0.002 0.000 0.196 106 E C 1.360 178.019 176.600 0.098 0.000 0.996 106 E CA 0.628 57.084 56.400 0.092 0.000 0.832 106 E CB 0.105 29.853 29.700 0.080 0.000 0.756 106 E HN 0.309 nan 8.360 nan 0.000 0.491 107 L N -0.912 120.406 121.223 0.158 0.000 2.592 107 L HA 0.181 4.522 4.340 0.002 0.000 0.227 107 L C 1.243 178.141 176.870 0.047 0.000 1.127 107 L CA 0.297 55.238 54.840 0.168 0.000 0.884 107 L CB 0.347 42.611 42.059 0.341 0.000 1.065 107 L HN 0.266 nan 8.230 nan 0.000 0.457 108 G N -1.282 107.540 108.800 0.037 0.000 2.131 108 G HA2 -0.259 3.702 3.960 0.002 0.000 0.223 108 G HA3 -0.259 3.702 3.960 0.002 0.000 0.223 108 G C -0.378 174.440 174.900 -0.137 0.000 0.990 108 G CA -0.565 44.483 45.100 -0.087 0.000 0.671 108 G HN 0.259 nan 8.290 nan 0.000 0.521 109 W N 0.710 122.046 121.300 0.060 0.000 2.433 109 W HA 0.732 5.393 4.660 0.003 0.000 0.315 109 W C 0.927 177.512 176.519 0.109 0.000 1.087 109 W CA -1.043 56.349 57.345 0.078 0.000 1.205 109 W CB 0.836 30.348 29.460 0.086 0.000 1.288 109 W HN 0.006 nan 8.180 nan 0.000 0.504 110 R N 1.844 122.570 120.500 0.378 0.000 2.390 110 R HA 0.461 4.803 4.340 0.002 0.000 0.291 110 R C -0.818 175.801 176.300 0.532 0.000 1.070 110 R CA -0.577 55.737 56.100 0.356 0.000 1.014 110 R CB 0.951 31.347 30.300 0.161 0.000 1.007 110 R HN 0.235 nan 8.270 nan 0.000 0.466 111 V N 4.838 125.040 119.914 0.480 0.000 2.495 111 V HA 0.367 4.489 4.120 0.002 0.000 0.298 111 V C -0.724 175.402 176.094 0.054 0.000 1.031 111 V CA -0.900 61.584 62.300 0.307 0.000 0.871 111 V CB 1.687 33.648 31.823 0.231 0.000 0.988 111 V HN 0.483 nan 8.190 nan 0.000 0.432 112 L N 6.002 127.041 121.223 -0.307 0.000 2.356 112 L HA 0.653 4.994 4.340 0.002 0.000 0.277 112 L C -0.842 175.745 176.870 -0.472 0.000 0.996 112 L CA -0.094 54.279 54.840 -0.778 0.000 0.822 112 L CB 1.453 42.576 42.059 -1.560 0.000 1.256 112 L HN 0.431 nan 8.230 nan 0.000 0.413 113 I N 6.269 126.554 120.570 -0.476 0.000 2.354 113 I HA 0.366 4.538 4.170 0.002 0.000 0.292 113 I C -0.508 175.262 176.117 -0.579 0.000 0.989 113 I CA -0.587 60.352 61.300 -0.603 0.000 1.188 113 I CB 1.687 39.237 38.000 -0.749 0.000 1.342 113 I HN 0.265 nan 8.210 nan 0.000 0.457 114 V N 6.360 125.936 119.914 -0.565 0.000 2.313 114 V HA 0.273 4.395 4.120 0.002 0.000 0.278 114 V C -0.460 175.430 176.094 -0.341 0.000 1.017 114 V CA -0.776 61.309 62.300 -0.359 0.000 0.823 114 V CB 0.784 32.450 31.823 -0.262 0.000 1.010 114 V HN 0.591 nan 8.190 nan 0.000 0.443 115 W N 2.402 123.600 121.300 -0.170 0.000 2.190 115 W HA 0.244 4.906 4.660 0.002 0.000 0.330 115 W C 1.688 178.189 176.519 -0.030 0.000 1.299 115 W CA 0.029 57.276 57.345 -0.162 0.000 1.215 115 W CB 0.615 29.825 29.460 -0.418 0.000 1.147 115 W HN 0.730 nan 8.180 nan 0.000 0.563 116 E N 1.359 121.735 120.200 0.294 0.000 2.097 116 E HA -0.310 4.042 4.350 0.002 0.000 0.196 116 E C 1.930 178.656 176.600 0.211 0.000 1.000 116 E CA 2.322 58.861 56.400 0.231 0.000 0.804 116 E CB -0.231 29.628 29.700 0.264 0.000 0.740 116 E HN 0.694 nan 8.360 nan 0.000 0.454 117 C N 0.067 119.518 119.300 0.252 0.000 2.410 117 C HA 0.112 4.573 4.460 0.002 0.000 0.281 117 C C 2.737 177.860 174.990 0.222 0.000 1.318 117 C CA 0.514 59.671 59.018 0.231 0.000 1.776 117 C CB -1.364 26.530 27.740 0.256 0.000 1.942 117 C HN 0.466 nan 8.230 nan 0.000 0.508 118 A N 0.547 123.490 122.820 0.206 0.000 2.067 118 A HA 0.290 4.612 4.320 0.002 0.000 0.217 118 A C 2.188 179.832 177.584 0.099 0.000 1.156 118 A CA 1.049 53.175 52.037 0.147 0.000 0.683 118 A CB -0.370 18.708 19.000 0.130 0.000 0.808 118 A HN 0.675 nan 8.150 nan 0.000 0.455 119 L N -1.213 120.071 121.223 0.101 0.000 2.357 119 L HA 0.179 4.520 4.340 0.002 0.000 0.211 119 L C 0.809 177.729 176.870 0.084 0.000 1.075 119 L CA 0.268 55.151 54.840 0.071 0.000 0.830 119 L CB 0.028 42.122 42.059 0.058 0.000 0.996 119 L HN 0.460 nan 8.230 nan 0.000 0.467 120 R N -1.035 119.532 120.500 0.111 0.000 2.739 120 R HA 0.795 5.137 4.340 0.002 0.000 0.271 120 R C -0.512 175.872 176.300 0.141 0.000 1.010 120 R CA -0.314 55.852 56.100 0.110 0.000 0.897 120 R CB 1.052 31.413 30.300 0.101 0.000 1.236 120 R HN -0.012 nan 8.270 nan 0.000 0.466 121 G N 0.717 109.598 108.800 0.136 0.000 2.541 121 G HA2 -0.160 3.802 3.960 0.002 0.000 0.686 121 G HA3 -0.160 3.802 3.960 0.002 0.000 0.686 121 G C -0.140 174.853 174.900 0.154 0.000 1.286 121 G CA -0.349 44.862 45.100 0.185 0.000 0.894 121 G HN 0.842 nan 8.290 nan 0.000 0.575 122 R N -0.465 120.118 120.500 0.138 0.000 2.293 122 R HA 0.135 4.476 4.340 0.002 0.000 0.219 122 R C 1.101 177.416 176.300 0.025 0.000 1.091 122 R CA 1.862 57.987 56.100 0.042 0.000 1.004 122 R CB 0.095 30.377 30.300 -0.030 0.000 0.865 122 R HN 0.303 nan 8.270 nan 0.000 0.469 123 E N 1.473 121.726 120.200 0.088 0.000 2.526 123 E HA 0.040 4.392 4.350 0.002 0.000 0.208 123 E C -0.509 176.159 176.600 0.113 0.000 0.997 123 E CA 0.065 56.514 56.400 0.081 0.000 0.961 123 E CB 0.460 30.237 29.700 0.127 0.000 1.030 123 E HN 0.506 nan 8.360 nan 0.000 0.483 124 K N 0.742 121.213 120.400 0.119 0.000 2.527 124 K HA 0.073 4.394 4.320 0.002 0.000 0.278 124 K C 0.371 177.013 176.600 0.070 0.000 0.981 124 K CA 0.142 56.490 56.287 0.102 0.000 1.009 124 K CB 0.664 33.218 32.500 0.090 0.000 0.895 124 K HN -0.130 nan 8.250 nan 0.000 0.493 125 L N 2.211 123.471 121.223 0.061 0.000 2.464 125 L HA 0.090 4.432 4.340 0.002 0.000 0.264 125 L C 1.070 177.957 176.870 0.028 0.000 1.199 125 L CA -0.495 54.368 54.840 0.039 0.000 0.818 125 L CB 0.586 42.662 42.059 0.029 0.000 1.102 125 L HN 0.943 nan 8.230 nan 0.000 0.473 126 T N -3.233 111.333 114.554 0.020 0.000 2.828 126 T HA 0.042 4.393 4.350 0.002 0.000 0.290 126 T C 0.686 175.391 174.700 0.009 0.000 1.019 126 T CA -0.697 61.412 62.100 0.015 0.000 1.031 126 T CB 0.952 69.828 68.868 0.013 0.000 1.001 126 T HN 0.505 nan 8.240 nan 0.000 0.531 127 D N 0.466 120.871 120.400 0.008 0.000 2.123 127 D HA -0.054 4.588 4.640 0.002 0.000 0.196 127 D C 2.042 178.341 176.300 -0.002 0.000 0.992 127 D CA 1.282 55.284 54.000 0.002 0.000 0.833 127 D CB -0.145 40.659 40.800 0.007 0.000 0.954 127 D HN 0.713 nan 8.370 nan 0.000 0.455 128 E N 0.292 120.493 120.200 0.002 0.000 2.047 128 E HA -0.031 4.321 4.350 0.002 0.000 0.191 128 E C 2.011 178.609 176.600 -0.003 0.000 0.987 128 E CA 1.184 57.584 56.400 0.001 0.000 0.799 128 E CB -0.382 29.320 29.700 0.004 0.000 0.752 128 E HN 0.226 nan 8.360 nan 0.000 0.449 129 A N 0.386 123.205 122.820 -0.001 0.000 1.933 129 A HA -0.142 4.179 4.320 0.002 0.000 0.218 129 A C 2.202 179.778 177.584 -0.013 0.000 1.175 129 A CA 1.136 53.170 52.037 -0.004 0.000 0.628 129 A CB -0.641 18.360 19.000 0.001 0.000 0.814 129 A HN 0.189 nan 8.150 nan 0.000 0.444 130 L N -1.127 120.086 121.223 -0.017 0.000 2.005 130 L HA -0.139 4.203 4.340 0.002 0.000 0.207 130 L C 2.841 179.688 176.870 -0.039 0.000 1.072 130 L CA 1.766 56.586 54.840 -0.033 0.000 0.744 130 L CB -0.925 41.112 42.059 -0.037 0.000 0.895 130 L HN 0.318 nan 8.230 nan 0.000 0.433 131 T N -0.784 113.753 114.554 -0.029 0.000 2.665 131 T HA -0.283 4.069 4.350 0.002 0.000 0.268 131 T C 1.763 176.452 174.700 -0.018 0.000 1.035 131 T CA 1.854 63.939 62.100 -0.025 0.000 1.151 131 T CB -0.214 68.646 68.868 -0.013 0.000 0.862 131 T HN 0.419 nan 8.240 nan 0.000 0.438 132 E N 0.925 121.118 120.200 -0.013 0.000 2.051 132 E HA -0.181 4.170 4.350 0.002 0.000 0.192 132 E C 2.348 178.946 176.600 -0.004 0.000 0.991 132 E CA 1.082 57.477 56.400 -0.008 0.000 0.799 132 E CB -0.072 29.625 29.700 -0.005 0.000 0.748 132 E HN 0.396 nan 8.360 nan 0.000 0.449 133 R N 0.076 120.570 120.500 -0.009 0.000 2.092 133 R HA -0.029 4.312 4.340 0.002 0.000 0.231 133 R C 2.611 178.926 176.300 0.026 0.000 1.119 133 R CA 1.032 57.132 56.100 -0.001 0.000 0.970 133 R CB -0.166 30.115 30.300 -0.033 0.000 0.864 133 R HN 0.243 nan 8.270 nan 0.000 0.440 134 L N 0.443 121.663 121.223 -0.004 0.000 2.005 134 L HA -0.177 4.164 4.340 0.002 0.000 0.207 134 L C 2.754 179.651 176.870 0.046 0.000 1.072 134 L CA 1.208 56.054 54.840 0.010 0.000 0.744 134 L CB -0.489 41.536 42.059 -0.055 0.000 0.895 134 L HN 0.214 nan 8.230 nan 0.000 0.433 135 E N 0.835 121.035 120.200 -0.001 0.000 2.085 135 E HA -0.297 4.054 4.350 0.002 0.000 0.194 135 E C 1.902 178.469 176.600 -0.055 0.000 0.994 135 E CA 1.971 58.350 56.400 -0.035 0.000 0.801 135 E CB 0.003 29.686 29.700 -0.028 0.000 0.743 135 E HN 0.461 nan 8.360 nan 0.000 0.453 136 E N -0.167 120.026 120.200 -0.012 0.000 2.077 136 E HA -0.162 4.190 4.350 0.002 0.000 0.193 136 E C 2.023 178.616 176.600 -0.011 0.000 0.989 136 E CA 1.708 58.097 56.400 -0.019 0.000 0.800 136 E CB -0.968 28.737 29.700 0.009 0.000 0.746 136 E HN 0.412 nan 8.360 nan 0.000 0.452 137 W N 0.401 121.638 121.300 -0.105 0.000 2.407 137 W HA -0.002 4.659 4.660 0.002 0.000 0.305 137 W C 1.902 178.346 176.519 -0.126 0.000 1.196 137 W CA 1.766 59.054 57.345 -0.095 0.000 1.311 137 W CB -0.257 29.155 29.460 -0.080 0.000 1.135 137 W HN 0.083 nan 8.180 nan 0.000 0.514 138 I N -0.080 120.512 120.570 0.037 0.000 2.142 138 I HA -0.391 3.780 4.170 0.002 0.000 0.240 138 I C 2.322 178.046 176.117 -0.656 0.000 1.078 138 I CA 1.607 62.776 61.300 -0.219 0.000 1.343 138 I CB -0.931 37.044 38.000 -0.043 0.000 1.046 138 I HN -0.022 nan 8.210 nan 0.000 0.405 139 C N 0.901 119.795 119.300 -0.677 0.000 2.456 139 C HA 0.111 4.572 4.460 0.002 0.000 0.279 139 C C 1.800 176.539 174.990 -0.417 0.000 1.427 139 C CA 0.074 58.594 59.018 -0.828 0.000 1.778 139 C CB -1.927 25.520 27.740 -0.487 0.000 1.842 139 C HN 0.565 nan 8.230 nan 0.000 0.531 140 G N -0.197 108.392 108.800 -0.353 0.000 2.508 140 G HA2 0.296 4.257 3.960 0.002 0.000 0.278 140 G HA3 0.296 4.257 3.960 0.002 0.000 0.278 140 G C 0.268 174.994 174.900 -0.290 0.000 1.389 140 G CA -0.169 44.777 45.100 -0.257 0.000 1.050 140 G HN 0.500 nan 8.290 nan 0.000 0.522 141 E N -0.785 119.279 120.200 -0.226 0.000 2.660 141 E HA 0.193 4.545 4.350 0.002 0.000 0.216 141 E C 1.146 177.621 176.600 -0.208 0.000 0.986 141 E CA -0.382 55.898 56.400 -0.201 0.000 1.037 141 E CB 0.795 30.431 29.700 -0.107 0.000 1.041 141 E HN 0.487 nan 8.360 nan 0.000 0.480 142 G N 1.547 110.190 108.800 -0.261 0.000 2.414 142 G HA2 0.248 4.209 3.960 0.002 0.000 0.236 142 G HA3 0.248 4.209 3.960 0.002 0.000 0.236 142 G C 0.368 175.211 174.900 -0.095 0.000 1.293 142 G CA 0.137 45.150 45.100 -0.146 0.000 0.869 142 G HN 0.197 nan 8.290 nan 0.000 0.556 143 A N 2.184 125.042 122.820 0.063 0.000 2.364 143 A HA 0.525 4.846 4.320 0.002 0.000 0.258 143 A C 1.237 179.036 177.584 0.359 0.000 1.131 143 A CA 0.050 52.175 52.037 0.148 0.000 0.800 143 A CB -0.099 18.972 19.000 0.118 0.000 1.086 143 A HN 0.989 nan 8.150 nan 0.000 0.508 144 S N -0.716 115.187 115.700 0.339 0.000 2.561 144 S HA 0.410 4.882 4.470 0.002 0.000 0.294 144 S C 0.338 175.093 174.600 0.259 0.000 1.294 144 S CA 0.489 58.911 58.200 0.369 0.000 1.055 144 S CB 0.200 63.535 63.200 0.225 0.000 0.819 144 S HN 1.512 nan 8.310 nan 0.000 0.503 145 A N 2.003 124.868 122.820 0.074 0.000 2.568 145 A HA 0.758 5.079 4.320 0.002 0.000 0.291 145 A C -1.525 175.943 177.584 -0.193 0.000 1.159 145 A CA -1.049 50.964 52.037 -0.041 0.000 0.679 145 A CB 1.330 20.308 19.000 -0.036 0.000 1.285 145 A HN 0.776 nan 8.150 nan 0.000 0.428 146 Q N -0.294 119.451 119.800 -0.091 0.000 2.416 146 Q HA 0.797 5.138 4.340 0.002 0.000 0.281 146 Q C -1.684 174.309 176.000 -0.012 0.000 1.067 146 Q CA -0.627 55.144 55.803 -0.054 0.000 0.809 146 Q CB 2.082 30.939 28.738 0.199 0.000 1.418 146 Q HN 0.560 nan 8.270 nan 0.000 0.411 147 I N 2.384 122.945 120.570 -0.015 0.000 2.389 147 I HA 0.354 4.526 4.170 0.002 0.000 0.288 147 I C -1.008 175.228 176.117 0.197 0.000 0.999 147 I CA -0.530 60.769 61.300 -0.002 0.000 1.129 147 I CB 1.402 39.344 38.000 -0.098 0.000 1.288 147 I HN 0.789 nan 8.210 nan 0.000 0.444 148 D N 1.773 122.314 120.400 0.236 0.000 2.723 148 D HA 0.245 4.886 4.640 0.002 0.000 0.247 148 D C 1.088 177.517 176.300 0.215 0.000 1.134 148 D CA -0.326 53.856 54.000 0.305 0.000 1.099 148 D CB 0.147 41.162 40.800 0.359 0.000 1.287 148 D HN 0.467 nan 8.370 nan 0.000 0.634 149 T N -3.428 111.258 114.554 0.219 0.000 3.007 149 T HA -0.114 4.237 4.350 0.002 0.000 0.270 149 T C 1.046 175.824 174.700 0.131 0.000 1.107 149 T CA 0.801 62.998 62.100 0.161 0.000 1.118 149 T CB -0.248 68.720 68.868 0.166 0.000 0.889 149 T HN 0.178 nan 8.240 nan 0.000 0.506 150 Q N 1.299 121.205 119.800 0.177 0.000 2.247 150 Q HA 0.434 4.776 4.340 0.002 0.000 0.205 150 Q C 1.300 177.397 176.000 0.161 0.000 0.896 150 Q CA 0.524 56.438 55.803 0.184 0.000 0.950 150 Q CB -0.009 28.861 28.738 0.220 0.000 1.054 150 Q HN 0.800 nan 8.270 nan 0.000 0.482 151 G N 0.989 109.817 108.800 0.046 0.000 2.482 151 G HA2 -0.259 3.702 3.960 0.002 0.000 0.214 151 G HA3 -0.259 3.702 3.960 0.002 0.000 0.214 151 G C -0.749 173.912 174.900 -0.399 0.000 1.271 151 G CA -0.348 44.682 45.100 -0.117 0.000 0.944 151 G HN 0.315 nan 8.290 nan 0.000 0.568 152 I N 1.689 121.966 120.570 -0.488 0.000 2.525 152 I HA 0.755 4.927 4.170 0.002 0.000 0.301 152 I C -0.264 175.417 176.117 -0.727 0.000 0.992 152 I CA -1.032 59.957 61.300 -0.518 0.000 1.162 152 I CB 1.157 39.034 38.000 -0.206 0.000 1.332 152 I HN 0.713 nan 8.210 nan 0.000 0.458 153 H N 6.681 125.771 119.070 0.034 0.000 2.974 153 H HA 0.344 4.901 4.556 0.002 0.000 0.366 153 H C -1.046 174.314 175.328 0.053 0.000 1.155 153 H CA -0.801 55.275 56.048 0.047 0.000 1.186 153 H CB 1.454 31.244 29.762 0.046 0.000 1.799 153 H HN 0.451 nan 8.280 nan 0.000 0.541 154 L N 2.456 123.786 121.223 0.179 0.000 2.461 154 L HA 0.093 4.435 4.340 0.002 0.000 0.272 154 L C 0.552 177.501 176.870 0.132 0.000 1.197 154 L CA -0.318 54.611 54.840 0.149 0.000 0.836 154 L CB 0.415 42.553 42.059 0.131 0.000 1.105 154 L HN 0.290 nan 8.230 nan 0.000 0.477 155 L N 2.902 124.194 121.223 0.116 0.000 2.416 155 L HA 0.200 4.541 4.340 0.002 0.000 0.272 155 L C 1.059 177.975 176.870 0.077 0.000 1.161 155 L CA -0.246 54.651 54.840 0.095 0.000 0.845 155 L CB 0.874 42.985 42.059 0.086 0.000 1.119 155 L HN 0.828 nan 8.230 nan 0.000 0.464 156 A N 0.000 122.855 122.820 0.058 0.000 2.254 156 A HA 0.000 4.321 4.320 0.002 0.000 0.244 156 A CA 0.000 52.060 52.037 0.039 0.000 0.836 156 A CB 0.000 19.013 19.000 0.022 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486