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 1to0_1_F DATA FIRST_RESID 2 DATA SEQUENCE NINIVTIGKL KEKYLKQGIE EYTKRLSAYA KIDIIELPDX XXXXXXXXXX DATA SEQUENCE XKIIKDKEGD RILSKISPDA HVIALAIEGK XKTSEELADT IDKLATYGKS DATA SEQUENCE KVTFVIGGSL GLSDTVXKRA DEKLSFSKXT FPHQLXRLIL VEQIYRAFRI DATA SEQUENCE NRG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.584 175.510 0.124 0.000 1.280 2 N CA 0.000 53.110 53.050 0.100 0.000 0.885 2 N CB 0.000 38.530 38.487 0.072 0.000 1.341 3 I N 1.788 122.447 120.570 0.149 0.000 2.404 3 I HA 0.402 4.572 4.170 0.000 0.000 0.293 3 I C -0.620 175.599 176.117 0.170 0.000 0.992 3 I CA -0.682 60.736 61.300 0.197 0.000 1.149 3 I CB 1.470 39.651 38.000 0.301 0.000 1.315 3 I HN 0.379 nan 8.210 nan 0.000 0.446 4 N N 7.019 125.820 118.700 0.169 0.000 2.284 4 N HA 0.593 5.333 4.740 0.000 0.000 0.300 4 N C -1.060 174.566 175.510 0.194 0.000 1.047 4 N CA -0.459 52.674 53.050 0.139 0.000 0.821 4 N CB 3.013 41.551 38.487 0.087 0.000 1.337 4 N HN 0.420 nan 8.380 nan 0.000 0.482 5 I N 1.889 122.553 120.570 0.157 0.000 2.411 5 I HA 0.242 4.412 4.170 0.000 0.000 0.284 5 I C -0.446 175.726 176.117 0.090 0.000 1.012 5 I CA -0.797 60.601 61.300 0.163 0.000 1.119 5 I CB 1.786 39.853 38.000 0.111 0.000 1.261 5 I HN 0.019 nan 8.210 nan 0.000 0.448 6 V N 5.416 125.379 119.914 0.081 0.000 2.383 6 V HA 0.484 4.604 4.120 0.000 0.000 0.275 6 V C 0.353 176.462 176.094 0.025 0.000 1.036 6 V CA -0.274 62.051 62.300 0.041 0.000 0.889 6 V CB 1.321 33.162 31.823 0.031 0.000 0.985 6 V HN 0.841 nan 8.190 nan 0.000 0.459 7 T N 3.038 117.593 114.554 0.002 0.000 2.907 7 T HA 0.685 5.036 4.350 0.000 0.000 0.292 7 T C -0.734 173.931 174.700 -0.059 0.000 1.043 7 T CA -0.812 61.273 62.100 -0.025 0.000 1.003 7 T CB 2.030 70.887 68.868 -0.019 0.000 1.084 7 T HN 0.192 nan 8.240 nan 0.000 0.483 8 I N 2.060 122.563 120.570 -0.113 0.000 2.304 8 I HA 0.656 4.826 4.170 0.000 0.000 0.291 8 I C 0.988 176.952 176.117 -0.256 0.000 1.018 8 I CA 0.504 61.712 61.300 -0.153 0.000 1.260 8 I CB 0.076 37.980 38.000 -0.160 0.000 1.390 8 I HN 1.270 nan 8.210 nan 0.000 0.475 9 G N 6.745 115.451 108.800 -0.156 0.000 2.627 9 G HA2 -0.058 3.903 3.960 0.000 0.000 0.680 9 G HA3 -0.058 3.903 3.960 0.000 0.000 0.680 9 G C -0.970 173.912 174.900 -0.031 0.000 1.341 9 G CA -1.016 44.011 45.100 -0.123 0.000 0.835 9 G HN 0.357 nan 8.290 nan 0.000 0.643 10 K N 0.988 121.389 120.400 0.003 0.000 2.227 10 K HA 0.412 4.732 4.320 0.000 0.000 0.280 10 K C 0.167 176.778 176.600 0.018 0.000 1.041 10 K CA -0.942 55.349 56.287 0.007 0.000 0.905 10 K CB 1.934 34.436 32.500 0.003 0.000 1.068 10 K HN 0.416 nan 8.250 nan 0.000 0.470 11 L N 5.606 126.830 121.223 0.002 0.000 2.600 11 L HA -0.040 4.300 4.340 0.000 0.000 0.278 11 L C 1.400 178.251 176.870 -0.032 0.000 1.139 11 L CA 0.671 55.498 54.840 -0.020 0.000 0.933 11 L CB 0.147 42.185 42.059 -0.035 0.000 1.266 11 L HN 0.518 nan 8.230 nan 0.000 0.471 12 K N 2.301 122.680 120.400 -0.035 0.000 2.391 12 K HA 0.164 4.484 4.320 0.000 0.000 0.197 12 K C -0.050 176.522 176.600 -0.047 0.000 1.087 12 K CA 0.132 56.402 56.287 -0.028 0.000 1.012 12 K CB 0.200 32.698 32.500 -0.004 0.000 0.925 12 K HN 0.362 nan 8.250 nan 0.000 0.547 13 E N 3.106 123.241 120.200 -0.108 0.000 2.491 13 E HA -0.056 4.294 4.350 0.000 0.000 0.250 13 E C 0.685 177.193 176.600 -0.153 0.000 1.061 13 E CA 0.182 56.481 56.400 -0.169 0.000 0.942 13 E CB 1.159 30.563 29.700 -0.494 0.000 0.957 13 E HN 0.270 nan 8.360 nan 0.000 0.480 14 K N 3.686 124.098 120.400 0.022 0.000 2.189 14 K HA -0.263 4.057 4.320 0.000 0.000 0.207 14 K C 1.570 178.222 176.600 0.086 0.000 1.046 14 K CA 1.885 58.208 56.287 0.060 0.000 0.928 14 K CB -0.074 32.488 32.500 0.103 0.000 0.720 14 K HN 0.553 nan 8.250 nan 0.000 0.458 15 Y N -1.497 118.797 120.300 -0.010 0.000 2.301 15 Y HA 0.128 4.678 4.550 0.000 0.000 0.295 15 Y C 1.735 177.629 175.900 -0.011 0.000 1.119 15 Y CA 0.055 58.147 58.100 -0.013 0.000 1.162 15 Y CB -0.657 37.794 38.460 -0.014 0.000 1.046 15 Y HN -0.145 nan 8.280 nan 0.000 0.538 16 L N 0.731 121.545 121.223 -0.683 0.000 2.187 16 L HA -0.163 4.177 4.340 0.000 0.000 0.213 16 L C 2.343 179.104 176.870 -0.181 0.000 1.100 16 L CA 1.530 56.107 54.840 -0.438 0.000 0.765 16 L CB -0.491 41.231 42.059 -0.562 0.000 0.904 16 L HN 0.264 nan 8.230 nan 0.000 0.437 17 K N -0.175 120.138 120.400 -0.145 0.000 2.001 17 K HA -0.173 4.147 4.320 0.000 0.000 0.208 17 K C 2.100 178.675 176.600 -0.043 0.000 1.048 17 K CA 1.275 57.517 56.287 -0.074 0.000 0.932 17 K CB -0.212 32.254 32.500 -0.056 0.000 0.715 17 K HN 0.374 nan 8.250 nan 0.000 0.437 18 Q N 0.090 119.872 119.800 -0.029 0.000 2.112 18 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 18 Q C 2.233 178.212 176.000 -0.036 0.000 0.987 18 Q CA 1.568 57.356 55.803 -0.024 0.000 0.858 18 Q CB -0.353 28.383 28.738 -0.004 0.000 0.905 18 Q HN 0.473 nan 8.270 nan 0.000 0.420 19 G N 1.142 109.934 108.800 -0.015 0.000 2.464 19 G HA2 -0.225 3.735 3.960 0.000 0.000 0.214 19 G HA3 -0.225 3.735 3.960 0.000 0.000 0.214 19 G C 1.406 176.327 174.900 0.034 0.000 1.218 19 G CA 0.727 45.828 45.100 0.001 0.000 0.794 19 G HN 0.237 nan 8.290 nan 0.000 0.542 20 I N 0.498 121.095 120.570 0.045 0.000 2.248 20 I HA -0.171 3.999 4.170 0.000 0.000 0.248 20 I C 2.792 178.928 176.117 0.032 0.000 1.107 20 I CA 1.119 62.456 61.300 0.061 0.000 1.373 20 I CB -0.192 37.813 38.000 0.010 0.000 1.055 20 I HN 0.127 nan 8.210 nan 0.000 0.418 21 E N 0.923 121.116 120.200 -0.010 0.000 2.077 21 E HA -0.216 4.134 4.350 0.000 0.000 0.193 21 E C 2.042 178.608 176.600 -0.055 0.000 0.989 21 E CA 1.276 57.660 56.400 -0.026 0.000 0.800 21 E CB -0.067 29.613 29.700 -0.034 0.000 0.746 21 E HN 0.525 nan 8.360 nan 0.000 0.452 22 E N -0.853 119.283 120.200 -0.108 0.000 2.106 22 E HA -0.177 4.173 4.350 0.000 0.000 0.192 22 E C 1.938 178.385 176.600 -0.254 0.000 0.984 22 E CA 0.811 57.087 56.400 -0.207 0.000 0.806 22 E CB -0.089 29.426 29.700 -0.308 0.000 0.750 22 E HN 0.278 nan 8.360 nan 0.000 0.458 23 Y N 0.561 120.788 120.300 -0.121 0.000 2.220 23 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 23 Y C 2.900 178.711 175.900 -0.148 0.000 1.129 23 Y CA 1.598 59.590 58.100 -0.179 0.000 1.161 23 Y CB -0.779 37.605 38.460 -0.127 0.000 0.997 23 Y HN 0.135 nan 8.280 nan 0.000 0.522 24 T N -1.530 113.069 114.554 0.076 0.000 2.803 24 T HA -0.253 4.097 4.350 0.000 0.000 0.269 24 T C 1.858 176.563 174.700 0.008 0.000 1.052 24 T CA 1.642 63.766 62.100 0.040 0.000 1.136 24 T CB -0.305 68.581 68.868 0.031 0.000 0.864 24 T HN 0.258 nan 8.240 nan 0.000 0.467 25 K N 0.907 121.293 120.400 -0.023 0.000 2.057 25 K HA 0.029 4.349 4.320 0.000 0.000 0.206 25 K C 2.690 179.271 176.600 -0.031 0.000 1.050 25 K CA 0.767 57.034 56.287 -0.033 0.000 0.935 25 K CB -0.112 32.356 32.500 -0.054 0.000 0.715 25 K HN 0.241 nan 8.250 nan 0.000 0.439 26 R N 0.231 120.682 120.500 -0.082 0.000 2.092 26 R HA 0.003 4.343 4.340 0.000 0.000 0.231 26 R C 2.306 178.661 176.300 0.090 0.000 1.119 26 R CA 1.138 57.186 56.100 -0.088 0.000 0.970 26 R CB -0.186 29.854 30.300 -0.435 0.000 0.864 26 R HN 0.251 nan 8.270 nan 0.000 0.440 27 L N 0.231 121.483 121.223 0.048 0.000 2.201 27 L HA -0.146 4.194 4.340 0.000 0.000 0.212 27 L C 1.987 178.913 176.870 0.093 0.000 1.105 27 L CA 0.956 55.872 54.840 0.127 0.000 0.775 27 L CB -0.123 41.983 42.059 0.080 0.000 0.913 27 L HN 0.223 nan 8.230 nan 0.000 0.440 28 S N 0.241 115.972 115.700 0.052 0.000 2.365 28 S HA -0.246 4.224 4.470 0.000 0.000 0.225 28 S C 2.006 176.601 174.600 -0.007 0.000 1.039 28 S CA 1.394 59.602 58.200 0.014 0.000 1.033 28 S CB -0.362 62.839 63.200 0.001 0.000 0.887 28 S HN 0.572 nan 8.310 nan 0.000 0.447 29 A N -0.574 122.246 122.820 -0.000 0.000 2.225 29 A HA 0.010 4.331 4.320 0.000 0.000 0.215 29 A C 1.413 178.820 177.584 -0.295 0.000 1.164 29 A CA 0.978 52.930 52.037 -0.142 0.000 0.710 29 A CB -0.503 18.378 19.000 -0.199 0.000 0.780 29 A HN 0.652 nan 8.150 nan 0.000 0.473 30 Y N -2.188 118.011 120.300 -0.168 0.000 2.467 30 Y HA 0.557 5.107 4.550 0.000 0.000 0.259 30 Y C 0.884 176.468 175.900 -0.526 0.000 1.084 30 Y CA 0.363 58.254 58.100 -0.348 0.000 1.275 30 Y CB 0.575 38.713 38.460 -0.537 0.000 1.208 30 Y HN 0.313 nan 8.280 nan 0.000 0.511 31 A N 0.157 122.836 122.820 -0.235 0.000 2.608 31 A HA 0.465 4.785 4.320 0.000 0.000 0.292 31 A C -1.553 176.006 177.584 -0.041 0.000 1.066 31 A CA -0.988 50.948 52.037 -0.168 0.000 0.676 31 A CB 1.114 19.951 19.000 -0.272 0.000 1.277 31 A HN -0.003 nan 8.150 nan 0.000 0.413 32 K N 1.715 122.124 120.400 0.015 0.000 2.312 32 K HA 0.485 4.805 4.320 0.000 0.000 0.287 32 K C -0.613 176.021 176.600 0.057 0.000 1.062 32 K CA -0.278 56.027 56.287 0.030 0.000 0.934 32 K CB 0.164 32.686 32.500 0.037 0.000 1.027 32 K HN 0.538 nan 8.250 nan 0.000 0.478 33 I N 2.240 122.840 120.570 0.050 0.000 2.648 33 I HA 0.441 4.611 4.170 0.000 0.000 0.304 33 I C -0.451 175.701 176.117 0.057 0.000 1.009 33 I CA -0.584 60.758 61.300 0.070 0.000 1.114 33 I CB 1.714 39.753 38.000 0.064 0.000 1.293 33 I HN 0.673 nan 8.210 nan 0.000 0.449 34 D N 4.810 125.251 120.400 0.067 0.000 2.452 34 D HA 0.389 5.029 4.640 0.000 0.000 0.226 34 D C -1.026 175.308 176.300 0.056 0.000 1.366 34 D CA -0.170 53.862 54.000 0.052 0.000 0.986 34 D CB 2.208 43.037 40.800 0.048 0.000 1.420 34 D HN 0.342 nan 8.370 nan 0.000 0.583 35 I N 3.751 124.346 120.570 0.042 0.000 2.315 35 I HA 0.278 4.448 4.170 0.000 0.000 0.291 35 I C 0.137 176.270 176.117 0.026 0.000 1.006 35 I CA -0.566 60.757 61.300 0.037 0.000 1.265 35 I CB 1.269 39.284 38.000 0.024 0.000 1.387 35 I HN 0.172 nan 8.210 nan 0.000 0.475 36 I N 6.630 127.217 120.570 0.028 0.000 2.328 36 I HA 0.269 4.439 4.170 0.000 0.000 0.287 36 I C 0.248 176.370 176.117 0.008 0.000 1.012 36 I CA -0.448 60.862 61.300 0.017 0.000 1.195 36 I CB 0.850 38.862 38.000 0.020 0.000 1.350 36 I HN 0.588 nan 8.210 nan 0.000 0.464 37 E N 5.744 125.945 120.200 0.001 0.000 2.200 37 E HA 0.422 4.772 4.350 0.000 0.000 0.283 37 E C -1.058 175.534 176.600 -0.013 0.000 1.015 37 E CA -0.801 55.594 56.400 -0.009 0.000 0.819 37 E CB 1.757 31.452 29.700 -0.008 0.000 1.081 37 E HN 0.230 nan 8.360 nan 0.000 0.397 38 L N 5.505 126.714 121.223 -0.024 0.000 2.305 38 L HA 0.330 4.670 4.340 0.000 0.000 0.284 38 L C -2.361 174.489 176.870 -0.033 0.000 1.013 38 L CA -2.361 52.464 54.840 -0.025 0.000 0.819 38 L CB 1.017 43.061 42.059 -0.026 0.000 1.227 38 L HN 0.317 nan 8.230 nan 0.000 0.417 39 P HA -0.127 nan 4.420 nan 0.000 0.260 39 P C -0.167 177.112 177.300 -0.035 0.000 1.147 39 P CA 0.486 63.572 63.100 -0.023 0.000 0.758 39 P CB 0.364 32.055 31.700 -0.015 0.000 0.744 54 I N 1.821 122.390 120.570 -0.002 0.000 2.676 54 I HA -0.018 4.152 4.170 0.000 0.000 0.259 54 I C 2.214 178.329 176.117 -0.004 0.000 1.194 54 I CA 0.677 61.975 61.300 -0.002 0.000 1.473 54 I CB -0.184 37.815 38.000 -0.002 0.000 1.096 54 I HN 0.193 nan 8.210 nan 0.000 0.443 55 I N 0.936 121.503 120.570 -0.004 0.000 2.731 55 I HA -0.107 4.063 4.170 0.000 0.000 0.260 55 I C 2.454 178.566 176.117 -0.008 0.000 1.138 55 I CA 1.020 62.316 61.300 -0.006 0.000 1.461 55 I CB -0.395 37.601 38.000 -0.006 0.000 1.128 55 I HN 0.205 nan 8.210 nan 0.000 0.438 56 K N -0.273 120.122 120.400 -0.007 0.000 2.147 56 K HA -0.154 4.166 4.320 0.000 0.000 0.205 56 K C 1.134 177.729 176.600 -0.009 0.000 1.049 56 K CA 1.901 58.182 56.287 -0.009 0.000 0.936 56 K CB -0.459 32.038 32.500 -0.006 0.000 0.722 56 K HN 0.194 nan 8.250 nan 0.000 0.446 57 D N 0.786 121.182 120.400 -0.007 0.000 2.317 57 D HA -0.068 4.572 4.640 0.000 0.000 0.211 57 D C 1.663 177.959 176.300 -0.007 0.000 0.966 57 D CA 0.883 54.880 54.000 -0.006 0.000 0.876 57 D CB 0.205 41.002 40.800 -0.005 0.000 0.927 57 D HN 0.237 nan 8.370 nan 0.000 0.519 58 K N 1.352 121.747 120.400 -0.008 0.000 2.098 58 K HA -0.056 4.264 4.320 0.000 0.000 0.203 58 K C 1.742 178.336 176.600 -0.010 0.000 1.051 58 K CA 1.002 57.284 56.287 -0.008 0.000 0.957 58 K CB -0.012 32.483 32.500 -0.007 0.000 0.738 58 K HN 0.177 nan 8.250 nan 0.000 0.447 59 E N -1.201 118.991 120.200 -0.013 0.000 2.371 59 E HA -0.003 4.347 4.350 0.000 0.000 0.194 59 E C 1.822 178.412 176.600 -0.016 0.000 1.012 59 E CA 0.863 57.252 56.400 -0.017 0.000 0.860 59 E CB -0.181 29.504 29.700 -0.025 0.000 0.811 59 E HN 0.334 nan 8.360 nan 0.000 0.502 60 G N 1.737 110.529 108.800 -0.013 0.000 2.408 60 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 60 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 60 G C 0.979 175.873 174.900 -0.010 0.000 1.150 60 G CA 1.016 46.109 45.100 -0.011 0.000 0.776 60 G HN 0.178 nan 8.290 nan 0.000 0.542 61 D N -0.177 120.218 120.400 -0.009 0.000 2.224 61 D HA 0.029 4.669 4.640 0.000 0.000 0.205 61 D C 2.643 178.938 176.300 -0.007 0.000 0.965 61 D CA 0.405 54.401 54.000 -0.008 0.000 0.852 61 D CB 0.010 40.806 40.800 -0.007 0.000 0.947 61 D HN 0.190 nan 8.370 nan 0.000 0.494 62 R N -0.181 120.314 120.500 -0.009 0.000 2.148 62 R HA 0.039 4.379 4.340 0.000 0.000 0.227 62 R C 1.929 178.224 176.300 -0.008 0.000 1.103 62 R CA 0.584 56.679 56.100 -0.009 0.000 0.983 62 R CB -0.005 30.288 30.300 -0.011 0.000 0.874 62 R HN 0.284 nan 8.270 nan 0.000 0.451 63 I N 0.350 120.915 120.570 -0.009 0.000 2.235 63 I HA -0.215 3.956 4.170 0.000 0.000 0.241 63 I C 1.929 178.043 176.117 -0.004 0.000 1.085 63 I CA 0.991 62.288 61.300 -0.006 0.000 1.378 63 I CB -0.172 37.824 38.000 -0.007 0.000 1.076 63 I HN 0.095 nan 8.210 nan 0.000 0.415 64 L N 0.830 122.049 121.223 -0.007 0.000 2.261 64 L HA -0.196 4.144 4.340 0.000 0.000 0.216 64 L C 2.601 179.468 176.870 -0.005 0.000 1.114 64 L CA 1.456 56.291 54.840 -0.007 0.000 0.777 64 L CB -0.760 41.293 42.059 -0.009 0.000 0.910 64 L HN 0.377 nan 8.230 nan 0.000 0.440 65 S N -1.167 114.530 115.700 -0.004 0.000 2.515 65 S HA -0.052 4.418 4.470 0.000 0.000 0.231 65 S C 1.688 176.289 174.600 0.001 0.000 0.987 65 S CA 0.389 58.588 58.200 -0.002 0.000 0.936 65 S CB -0.072 63.127 63.200 -0.002 0.000 0.766 65 S HN 0.354 nan 8.310 nan 0.000 0.528 66 K N 0.683 121.084 120.400 0.001 0.000 2.352 66 K HA 0.389 4.709 4.320 0.000 0.000 0.194 66 K C 0.347 176.951 176.600 0.007 0.000 1.038 66 K CA 0.043 56.334 56.287 0.006 0.000 1.023 66 K CB 0.162 32.667 32.500 0.008 0.000 0.840 66 K HN 0.471 nan 8.250 nan 0.000 0.519 67 I N 2.620 123.191 120.570 0.002 0.000 2.342 67 I HA 0.016 4.186 4.170 0.000 0.000 0.291 67 I C 0.692 176.809 176.117 -0.000 0.000 1.010 67 I CA -0.479 60.821 61.300 -0.001 0.000 1.308 67 I CB 1.317 39.312 38.000 -0.010 0.000 1.400 67 I HN -0.047 nan 8.210 nan 0.000 0.488 68 S N 6.221 121.923 115.700 0.004 0.000 2.616 68 S HA 0.411 4.881 4.470 0.000 0.000 0.277 68 S C -1.960 172.642 174.600 0.002 0.000 1.234 68 S CA -1.222 56.981 58.200 0.005 0.000 1.028 68 S CB 1.604 64.811 63.200 0.012 0.000 0.988 68 S HN 0.362 nan 8.310 nan 0.000 0.522 69 P HA -0.000 nan 4.420 nan 0.000 0.222 69 P C 0.055 177.360 177.300 0.008 0.000 1.147 69 P CA 1.052 64.152 63.100 0.001 0.000 0.790 69 P CB -0.089 31.611 31.700 0.001 0.000 0.780 70 D N -0.457 119.952 120.400 0.015 0.000 2.194 70 D HA 0.036 4.676 4.640 0.000 0.000 0.204 70 D C 0.942 177.265 176.300 0.039 0.000 0.964 70 D CA 0.328 54.344 54.000 0.026 0.000 0.846 70 D CB -0.766 40.049 40.800 0.026 0.000 0.962 70 D HN 0.080 nan 8.370 nan 0.000 0.490 71 A N 0.850 123.688 122.820 0.030 0.000 2.498 71 A HA 0.042 4.362 4.320 0.000 0.000 0.239 71 A C -0.048 177.562 177.584 0.043 0.000 1.068 71 A CA -0.024 52.035 52.037 0.036 0.000 0.766 71 A CB -0.022 18.986 19.000 0.014 0.000 1.003 71 A HN 0.339 nan 8.150 nan 0.000 0.497 72 H N 2.815 121.857 119.070 -0.047 0.000 2.705 72 H HA 0.402 4.958 4.556 0.000 0.000 0.291 72 H C -1.016 174.244 175.328 -0.113 0.000 1.085 72 H CA -0.238 55.772 56.048 -0.065 0.000 1.357 72 H CB 0.723 30.447 29.762 -0.063 0.000 1.419 72 H HN 0.327 nan 8.280 nan 0.000 0.462 73 V N 8.204 127.929 119.914 -0.315 0.000 2.432 73 V HA 0.182 4.302 4.120 0.000 0.000 0.275 73 V C 0.665 176.603 176.094 -0.261 0.000 1.043 73 V CA -0.398 61.762 62.300 -0.233 0.000 0.925 73 V CB 1.079 32.812 31.823 -0.151 0.000 0.985 73 V HN 0.629 nan 8.190 nan 0.000 0.466 74 I N 4.592 125.040 120.570 -0.203 0.000 2.390 74 I HA 0.565 4.735 4.170 0.000 0.000 0.283 74 I C 0.393 176.529 176.117 0.032 0.000 1.016 74 I CA -0.377 60.863 61.300 -0.099 0.000 1.151 74 I CB 1.522 39.423 38.000 -0.165 0.000 1.293 74 I HN 0.671 nan 8.210 nan 0.000 0.458 75 A N 7.009 129.854 122.820 0.042 0.000 2.301 75 A HA 0.637 4.957 4.320 0.000 0.000 0.298 75 A C -0.649 177.007 177.584 0.119 0.000 1.185 75 A CA -0.453 51.625 52.037 0.068 0.000 0.830 75 A CB 0.612 19.630 19.000 0.030 0.000 1.112 75 A HN 0.606 nan 8.150 nan 0.000 0.508 76 L N 2.294 123.590 121.223 0.122 0.000 2.315 76 L HA 0.543 4.883 4.340 0.000 0.000 0.283 76 L C 0.461 177.385 176.870 0.089 0.000 1.089 76 L CA 0.983 55.897 54.840 0.123 0.000 0.833 76 L CB 0.810 42.889 42.059 0.032 0.000 1.170 76 L HN 0.832 nan 8.230 nan 0.000 0.442 77 A N 3.860 126.743 122.820 0.106 0.000 2.520 77 A HA 0.507 4.827 4.320 0.000 0.000 0.298 77 A C 0.798 178.429 177.584 0.078 0.000 1.051 77 A CA -0.636 51.444 52.037 0.073 0.000 0.690 77 A CB 0.893 19.926 19.000 0.054 0.000 1.281 77 A HN 0.758 nan 8.150 nan 0.000 0.402 78 I N -1.007 119.595 120.570 0.052 0.000 2.454 78 I HA -0.084 4.086 4.170 0.000 0.000 0.254 78 I C 1.137 177.275 176.117 0.036 0.000 1.156 78 I CA 1.424 62.749 61.300 0.040 0.000 1.433 78 I CB -0.181 37.827 38.000 0.013 0.000 1.082 78 I HN 0.531 nan 8.210 nan 0.000 0.432 79 E N 2.163 122.382 120.200 0.033 0.000 2.481 79 E HA 0.162 4.512 4.350 0.000 0.000 0.195 79 E C 1.375 177.995 176.600 0.034 0.000 1.047 79 E CA 0.460 56.876 56.400 0.026 0.000 0.867 79 E CB -0.258 29.454 29.700 0.020 0.000 0.858 79 E HN 0.617 nan 8.360 nan 0.000 0.513 80 G N 1.701 110.532 108.800 0.051 0.000 2.631 80 G HA2 0.102 4.062 3.960 0.000 0.000 0.271 80 G HA3 0.102 4.062 3.960 0.000 0.000 0.271 80 G C 0.456 175.386 174.900 0.051 0.000 1.302 80 G CA -0.495 44.641 45.100 0.060 0.000 1.002 80 G HN -0.085 nan 8.290 nan 0.000 0.519 84 T N -1.607 112.891 114.554 -0.094 0.000 2.816 84 T HA 0.151 4.501 4.350 0.000 0.000 0.282 84 T C 1.087 175.719 174.700 -0.112 0.000 0.993 84 T CA -0.432 61.613 62.100 -0.092 0.000 0.994 84 T CB 1.230 70.059 68.868 -0.065 0.000 1.025 84 T HN 0.393 nan 8.240 nan 0.000 0.529 85 S N 0.527 116.161 115.700 -0.109 0.000 2.419 85 S HA -0.091 4.379 4.470 0.000 0.000 0.233 85 S C 1.900 176.439 174.600 -0.102 0.000 1.016 85 S CA 1.207 59.338 58.200 -0.115 0.000 0.974 85 S CB -0.470 62.671 63.200 -0.099 0.000 0.786 85 S HN 0.794 nan 8.310 nan 0.000 0.492 86 E N 1.546 121.695 120.200 -0.085 0.000 2.047 86 E HA -0.106 4.244 4.350 0.000 0.000 0.191 86 E C 2.041 178.593 176.600 -0.079 0.000 0.987 86 E CA 1.109 57.462 56.400 -0.078 0.000 0.799 86 E CB -0.236 29.427 29.700 -0.062 0.000 0.752 86 E HN 0.560 nan 8.360 nan 0.000 0.449 87 E N 0.393 120.549 120.200 -0.073 0.000 2.110 87 E HA -0.145 4.205 4.350 0.000 0.000 0.193 87 E C 2.016 178.574 176.600 -0.069 0.000 0.988 87 E CA 0.551 56.912 56.400 -0.065 0.000 0.804 87 E CB -0.106 29.560 29.700 -0.057 0.000 0.745 87 E HN 0.158 nan 8.360 nan 0.000 0.458 88 L N 0.556 121.730 121.223 -0.083 0.000 2.093 88 L HA -0.128 4.212 4.340 0.000 0.000 0.208 88 L C 2.313 179.130 176.870 -0.089 0.000 1.085 88 L CA 1.402 56.201 54.840 -0.068 0.000 0.755 88 L CB -0.498 41.508 42.059 -0.089 0.000 0.904 88 L HN 0.134 nan 8.230 nan 0.000 0.435 89 A N -0.320 122.429 122.820 -0.118 0.000 1.933 89 A HA -0.293 4.027 4.320 0.000 0.000 0.218 89 A C 1.923 179.419 177.584 -0.147 0.000 1.175 89 A CA 1.939 53.880 52.037 -0.160 0.000 0.628 89 A CB -0.614 18.299 19.000 -0.145 0.000 0.814 89 A HN 0.559 nan 8.150 nan 0.000 0.444 90 D N -0.538 119.798 120.400 -0.108 0.000 2.144 90 D HA -0.139 4.501 4.640 0.000 0.000 0.200 90 D C 2.137 178.379 176.300 -0.097 0.000 0.978 90 D CA 2.198 56.141 54.000 -0.094 0.000 0.833 90 D CB -0.182 40.575 40.800 -0.072 0.000 0.961 90 D HN 0.464 nan 8.370 nan 0.000 0.470 91 T N -1.655 112.849 114.554 -0.085 0.000 2.951 91 T HA -0.048 4.302 4.350 0.000 0.000 0.268 91 T C 2.060 176.689 174.700 -0.118 0.000 1.073 91 T CA 0.418 62.467 62.100 -0.085 0.000 1.134 91 T CB -0.284 68.559 68.868 -0.042 0.000 0.884 91 T HN 0.082 nan 8.240 nan 0.000 0.479 92 I N 2.136 122.627 120.570 -0.132 0.000 2.439 92 I HA -0.017 4.153 4.170 0.000 0.000 0.251 92 I C 2.300 178.299 176.117 -0.197 0.000 1.139 92 I CA 1.280 62.472 61.300 -0.180 0.000 1.438 92 I CB -1.078 36.738 38.000 -0.307 0.000 1.085 92 I HN 0.346 nan 8.210 nan 0.000 0.427 93 D N 1.322 121.613 120.400 -0.182 0.000 2.077 93 D HA -0.178 4.462 4.640 0.000 0.000 0.196 93 D C 2.145 178.367 176.300 -0.131 0.000 0.986 93 D CA 1.555 55.466 54.000 -0.148 0.000 0.829 93 D CB 0.123 40.848 40.800 -0.125 0.000 0.983 93 D HN 0.149 nan 8.370 nan 0.000 0.453 94 K N -0.166 120.158 120.400 -0.128 0.000 2.113 94 K HA -0.117 4.204 4.320 0.000 0.000 0.208 94 K C 2.248 178.760 176.600 -0.147 0.000 1.047 94 K CA 0.839 57.047 56.287 -0.132 0.000 0.928 94 K CB -0.266 32.169 32.500 -0.109 0.000 0.716 94 K HN 0.264 nan 8.250 nan 0.000 0.446 95 L N 0.250 121.380 121.223 -0.154 0.000 2.456 95 L HA -0.089 4.251 4.340 0.000 0.000 0.224 95 L C 2.023 178.840 176.870 -0.088 0.000 1.148 95 L CA 0.309 55.057 54.840 -0.153 0.000 0.825 95 L CB -0.194 41.739 42.059 -0.209 0.000 0.937 95 L HN 0.194 nan 8.230 nan 0.000 0.450 96 A N -1.505 121.260 122.820 -0.092 0.000 2.308 96 A HA 0.040 4.360 4.320 0.000 0.000 0.217 96 A C 2.075 179.594 177.584 -0.109 0.000 1.216 96 A CA 0.405 52.412 52.037 -0.050 0.000 0.864 96 A CB -0.297 18.691 19.000 -0.020 0.000 0.902 96 A HN 0.239 nan 8.150 nan 0.000 0.499 97 T N -0.367 114.056 114.554 -0.219 0.000 2.653 97 T HA -0.227 4.123 4.350 0.000 0.000 0.268 97 T C 1.207 175.587 174.700 -0.533 0.000 1.035 97 T CA 2.222 64.064 62.100 -0.430 0.000 1.154 97 T CB -0.458 68.009 68.868 -0.669 0.000 0.862 97 T HN 0.622 nan 8.240 nan 0.000 0.441 98 Y N 0.423 120.722 120.300 -0.002 0.000 2.466 98 Y HA 0.390 4.940 4.550 0.000 0.000 0.272 98 Y C 1.987 177.895 175.900 0.013 0.000 1.169 98 Y CA -0.178 57.925 58.100 0.004 0.000 1.285 98 Y CB -0.272 38.188 38.460 0.001 0.000 1.078 98 Y HN 0.392 nan 8.280 nan 0.000 0.523 99 G N 0.337 109.188 108.800 0.085 0.000 3.757 99 G HA2 -0.404 3.556 3.960 0.000 0.000 0.215 99 G HA3 -0.404 3.556 3.960 0.000 0.000 0.215 99 G C 0.862 175.811 174.900 0.083 0.000 1.411 99 G CA 0.285 45.432 45.100 0.079 0.000 0.896 99 G HN 0.208 nan 8.290 nan 0.000 0.581 100 K N 2.130 122.585 120.400 0.091 0.000 3.006 100 K HA 0.588 4.908 4.320 0.000 0.000 0.265 100 K C 0.474 177.119 176.600 0.075 0.000 1.279 100 K CA 0.734 57.065 56.287 0.073 0.000 1.229 100 K CB -0.306 32.231 32.500 0.061 0.000 1.555 100 K HN 0.399 nan 8.250 nan 0.000 0.300 101 S N 1.269 117.016 115.700 0.078 0.000 2.562 101 S HA 0.331 4.801 4.470 0.000 0.000 0.275 101 S C -0.794 173.848 174.600 0.072 0.000 1.281 101 S CA -0.717 57.526 58.200 0.071 0.000 1.045 101 S CB 0.430 63.666 63.200 0.060 0.000 0.962 101 S HN 0.489 nan 8.310 nan 0.000 0.503 102 K N 3.857 124.295 120.400 0.065 0.000 2.502 102 K HA 0.622 4.942 4.320 0.000 0.000 0.254 102 K C -1.854 174.780 176.600 0.057 0.000 0.947 102 K CA -0.642 55.682 56.287 0.063 0.000 0.834 102 K CB 1.310 33.842 32.500 0.053 0.000 1.112 102 K HN 0.433 nan 8.250 nan 0.000 0.427 103 V N 3.405 123.348 119.914 0.049 0.000 2.540 103 V HA 0.472 4.592 4.120 0.000 0.000 0.302 103 V C -0.683 175.379 176.094 -0.053 0.000 1.035 103 V CA -0.699 61.592 62.300 -0.014 0.000 0.873 103 V CB 1.998 33.792 31.823 -0.049 0.000 0.992 103 V HN 0.887 nan 8.190 nan 0.000 0.428 104 T N 5.178 119.655 114.554 -0.129 0.000 2.812 104 T HA 0.650 5.000 4.350 0.000 0.000 0.282 104 T C -0.772 173.806 174.700 -0.204 0.000 0.990 104 T CA -0.162 61.888 62.100 -0.084 0.000 0.960 104 T CB 0.764 69.616 68.868 -0.027 0.000 0.948 104 T HN 0.272 nan 8.240 nan 0.000 0.438 105 F N 1.908 121.893 119.950 0.059 0.000 2.421 105 F HA 0.619 5.146 4.527 0.000 0.000 0.337 105 F C 0.081 175.895 175.800 0.022 0.000 1.105 105 F CA -0.877 57.153 58.000 0.050 0.000 1.049 105 F CB 1.479 40.513 39.000 0.055 0.000 1.139 105 F HN 0.179 nan 8.300 nan 0.000 0.479 106 V N 5.070 125.090 119.914 0.177 0.000 2.487 106 V HA 0.452 4.572 4.120 0.000 0.000 0.298 106 V C -0.271 175.865 176.094 0.071 0.000 1.028 106 V CA -0.749 61.606 62.300 0.091 0.000 0.860 106 V CB 1.809 33.658 31.823 0.043 0.000 0.991 106 V HN 0.509 nan 8.190 nan 0.000 0.427 107 I N 4.157 124.749 120.570 0.036 0.000 2.382 107 I HA 0.548 4.718 4.170 0.000 0.000 0.285 107 I C 0.965 177.073 176.117 -0.014 0.000 1.007 107 I CA -0.309 60.996 61.300 0.008 0.000 1.142 107 I CB 1.674 39.668 38.000 -0.010 0.000 1.289 107 I HN 0.705 nan 8.210 nan 0.000 0.453 108 G N 3.853 112.647 108.800 -0.010 0.000 2.588 108 G HA2 0.537 4.497 3.960 0.000 0.000 0.278 108 G HA3 0.537 4.497 3.960 0.000 0.000 0.278 108 G C 0.299 175.158 174.900 -0.067 0.000 1.307 108 G CA -0.189 44.892 45.100 -0.032 0.000 1.016 108 G HN 0.680 nan 8.290 nan 0.000 0.503 109 G N -1.644 107.106 108.800 -0.083 0.000 2.531 109 G HA2 0.364 4.324 3.960 0.000 0.000 0.281 109 G HA3 0.364 4.324 3.960 0.000 0.000 0.281 109 G C 1.246 176.151 174.900 0.009 0.000 1.382 109 G CA 0.508 45.537 45.100 -0.118 0.000 1.045 109 G HN 0.515 nan 8.290 nan 0.000 0.533 110 S N -0.603 115.133 115.700 0.061 0.000 2.440 110 S HA -0.120 4.350 4.470 0.000 0.000 0.238 110 S C 2.381 177.005 174.600 0.040 0.000 1.010 110 S CA 0.958 59.208 58.200 0.083 0.000 0.972 110 S CB -0.277 62.976 63.200 0.088 0.000 0.774 110 S HN 0.347 nan 8.310 nan 0.000 0.501 111 L N 0.571 121.805 121.223 0.019 0.000 2.109 111 L HA 0.245 4.585 4.340 0.000 0.000 0.207 111 L C 1.345 178.221 176.870 0.009 0.000 1.086 111 L CA 1.048 55.895 54.840 0.010 0.000 0.760 111 L CB -1.256 40.804 42.059 0.001 0.000 0.910 111 L HN 0.407 nan 8.230 nan 0.000 0.437 112 G N -0.968 107.836 108.800 0.008 0.000 2.587 112 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 112 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 112 G C -0.852 174.049 174.900 0.003 0.000 1.236 112 G CA -0.951 44.155 45.100 0.009 0.000 0.820 112 G HN 0.050 nan 8.290 nan 0.000 0.645 113 L N 1.447 122.673 121.223 0.005 0.000 2.416 113 L HA 0.434 4.774 4.340 0.000 0.000 0.272 113 L C 1.762 178.632 176.870 0.000 0.000 1.161 113 L CA 0.095 54.936 54.840 0.001 0.000 0.845 113 L CB 1.069 43.131 42.059 0.006 0.000 1.119 113 L HN 1.010 nan 8.230 nan 0.000 0.464 114 S N 0.854 116.552 115.700 -0.003 0.000 2.580 114 S HA -0.045 4.425 4.470 0.000 0.000 0.266 114 S C 0.802 175.400 174.600 -0.003 0.000 1.354 114 S CA -0.506 57.692 58.200 -0.004 0.000 1.008 114 S CB 0.846 64.043 63.200 -0.006 0.000 0.898 114 S HN 0.661 nan 8.310 nan 0.000 0.555 115 D N 1.143 121.541 120.400 -0.003 0.000 2.218 115 D HA -0.046 4.595 4.640 0.000 0.000 0.204 115 D C 1.830 178.126 176.300 -0.006 0.000 0.976 115 D CA 1.642 55.639 54.000 -0.003 0.000 0.853 115 D CB -0.572 40.226 40.800 -0.003 0.000 0.939 115 D HN 0.798 nan 8.370 nan 0.000 0.481 116 T N -0.633 113.917 114.554 -0.007 0.000 2.995 116 T HA 0.026 4.376 4.350 0.000 0.000 0.269 116 T C 1.310 176.003 174.700 -0.011 0.000 1.091 116 T CA 0.062 62.157 62.100 -0.009 0.000 1.128 116 T CB 0.330 69.193 68.868 -0.008 0.000 0.891 116 T HN -0.126 nan 8.240 nan 0.000 0.492 120 R N 2.430 122.913 120.500 -0.030 0.000 2.090 120 R HA 0.211 4.551 4.340 0.000 0.000 0.228 120 R C 0.222 176.484 176.300 -0.063 0.000 1.110 120 R CA 1.387 57.463 56.100 -0.040 0.000 0.973 120 R CB -0.305 29.975 30.300 -0.034 0.000 0.869 120 R HN 0.175 nan 8.270 nan 0.000 0.440 121 A N 1.535 124.318 122.820 -0.062 0.000 2.545 121 A HA -0.015 4.305 4.320 0.000 0.000 0.253 121 A C 0.212 177.723 177.584 -0.121 0.000 1.074 121 A CA 0.373 52.356 52.037 -0.090 0.000 0.760 121 A CB -0.006 18.961 19.000 -0.055 0.000 1.005 121 A HN 0.518 nan 8.150 nan 0.000 0.506 122 D N 1.224 121.490 120.400 -0.223 0.000 2.269 122 D HA -0.041 4.599 4.640 0.000 0.000 0.208 122 D C 0.576 176.772 176.300 -0.173 0.000 0.963 122 D CA 1.620 55.462 54.000 -0.263 0.000 0.864 122 D CB 0.374 40.820 40.800 -0.590 0.000 0.936 122 D HN 0.935 nan 8.370 nan 0.000 0.505 123 E N -0.124 119.989 120.200 -0.145 0.000 2.388 123 E HA 0.395 4.745 4.350 0.000 0.000 0.282 123 E C -1.628 174.970 176.600 -0.003 0.000 1.026 123 E CA -0.922 55.456 56.400 -0.036 0.000 0.820 123 E CB 1.345 31.061 29.700 0.028 0.000 1.226 123 E HN -0.314 nan 8.360 nan 0.000 0.432 124 K N 1.565 121.982 120.400 0.028 0.000 2.182 124 K HA 0.558 4.878 4.320 0.000 0.000 0.262 124 K C -1.151 175.506 176.600 0.094 0.000 0.957 124 K CA -0.739 55.581 56.287 0.056 0.000 0.842 124 K CB 1.515 34.040 32.500 0.042 0.000 1.099 124 K HN 0.404 nan 8.250 nan 0.000 0.438 125 L N 1.209 122.521 121.223 0.149 0.000 2.365 125 L HA 0.537 4.877 4.340 0.000 0.000 0.273 125 L C -1.042 175.983 176.870 0.258 0.000 1.000 125 L CA -0.097 54.867 54.840 0.207 0.000 0.819 125 L CB 2.124 44.375 42.059 0.321 0.000 1.284 125 L HN 0.611 nan 8.230 nan 0.000 0.418 126 S N 3.616 119.446 115.700 0.217 0.000 2.478 126 S HA 0.501 4.971 4.470 0.000 0.000 0.312 126 S C 0.392 175.164 174.600 0.287 0.000 1.094 126 S CA -0.407 57.938 58.200 0.242 0.000 1.081 126 S CB 0.457 63.730 63.200 0.121 0.000 1.007 126 S HN 0.552 nan 8.310 nan 0.000 0.475 127 F N 2.851 122.848 119.950 0.079 0.000 2.698 127 F HA 0.345 4.872 4.527 0.000 0.000 0.295 127 F C 1.352 177.225 175.800 0.122 0.000 1.124 127 F CA 0.065 58.128 58.000 0.106 0.000 1.426 127 F CB 0.748 39.837 39.000 0.147 0.000 1.120 127 F HN 0.576 nan 8.300 nan 0.000 0.583 128 S N -0.817 115.017 115.700 0.222 0.000 2.622 128 S HA 0.289 4.759 4.470 0.000 0.000 0.275 128 S C -1.064 173.516 174.600 -0.033 0.000 1.112 128 S CA -1.006 57.244 58.200 0.083 0.000 0.837 128 S CB 0.993 64.246 63.200 0.088 0.000 1.082 128 S HN -0.026 nan 8.310 nan 0.000 0.456 132 F N 2.392 122.347 119.950 0.009 0.000 2.480 132 F HA 0.564 5.091 4.527 0.000 0.000 0.329 132 F C -1.869 173.913 175.800 -0.031 0.000 1.091 132 F CA -2.541 55.455 58.000 -0.007 0.000 0.972 132 F CB 1.437 40.432 39.000 -0.007 0.000 1.150 132 F HN 0.291 nan 8.300 nan 0.000 0.467 133 P HA 0.014 nan 4.420 nan 0.000 0.266 133 P C 0.030 177.284 177.300 -0.077 0.000 1.195 133 P CA 0.089 63.165 63.100 -0.040 0.000 0.768 133 P CB 0.388 32.032 31.700 -0.095 0.000 0.838 134 H N 1.808 120.897 119.070 0.032 0.000 2.421 134 H HA -0.218 4.338 4.556 0.000 0.000 0.298 134 H C 1.420 176.728 175.328 -0.034 0.000 1.087 134 H CA 1.791 57.836 56.048 -0.004 0.000 1.330 134 H CB -0.909 28.848 29.762 -0.008 0.000 1.388 134 H HN 0.485 nan 8.280 nan 0.000 0.526 135 Q N 0.450 120.058 119.800 -0.320 0.000 2.124 135 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 135 Q C 1.008 176.937 176.000 -0.119 0.000 0.977 135 Q CA 1.096 56.825 55.803 -0.123 0.000 0.850 135 Q CB -0.175 28.422 28.738 -0.236 0.000 0.901 135 Q HN 0.479 nan 8.270 nan 0.000 0.429 139 L N 1.824 122.984 121.223 -0.105 0.000 2.056 139 L HA 0.121 4.461 4.340 0.000 0.000 0.207 139 L C 1.804 178.596 176.870 -0.132 0.000 1.078 139 L CA 1.772 56.565 54.840 -0.078 0.000 0.749 139 L CB -0.237 41.797 42.059 -0.040 0.000 0.901 139 L HN 0.327 nan 8.230 nan 0.000 0.433 140 I N -0.978 119.502 120.570 -0.150 0.000 2.179 140 I HA -0.293 3.877 4.170 0.000 0.000 0.242 140 I C 2.386 178.448 176.117 -0.092 0.000 1.088 140 I CA 1.321 62.547 61.300 -0.124 0.000 1.357 140 I CB -0.447 37.480 38.000 -0.121 0.000 1.051 140 I HN 0.338 nan 8.210 nan 0.000 0.409 141 L N 0.529 121.636 121.223 -0.194 0.000 2.012 141 L HA -0.182 4.158 4.340 0.000 0.000 0.210 141 L C 2.381 179.136 176.870 -0.192 0.000 1.073 141 L CA 1.854 56.566 54.840 -0.213 0.000 0.748 141 L CB -0.467 41.348 42.059 -0.406 0.000 0.891 141 L HN -0.000 nan 8.230 nan 0.000 0.431 142 V N -0.203 119.597 119.914 -0.190 0.000 2.515 142 V HA -0.208 3.912 4.120 0.000 0.000 0.250 142 V C 2.654 178.589 176.094 -0.264 0.000 1.058 142 V CA 1.764 63.968 62.300 -0.160 0.000 1.064 142 V CB -0.797 30.978 31.823 -0.079 0.000 0.675 142 V HN 0.556 nan 8.190 nan 0.000 0.461 143 E N 0.044 119.979 120.200 -0.441 0.000 2.072 143 E HA -0.210 4.140 4.350 0.000 0.000 0.191 143 E C 2.246 178.701 176.600 -0.241 0.000 0.985 143 E CA 1.138 57.124 56.400 -0.690 0.000 0.801 143 E CB -0.038 29.257 29.700 -0.675 0.000 0.750 143 E HN 0.525 nan 8.360 nan 0.000 0.452 144 Q N 0.301 120.031 119.800 -0.118 0.000 2.119 144 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 144 Q C 2.474 178.456 176.000 -0.030 0.000 0.972 144 Q CA 0.845 56.619 55.803 -0.047 0.000 0.847 144 Q CB -0.232 28.522 28.738 0.027 0.000 0.903 144 Q HN 0.432 nan 8.270 nan 0.000 0.433 145 I N -0.378 120.184 120.570 -0.015 0.000 2.286 145 I HA -0.292 3.878 4.170 0.000 0.000 0.248 145 I C 2.265 178.519 176.117 0.227 0.000 1.115 145 I CA 1.247 62.599 61.300 0.086 0.000 1.392 145 I CB -0.392 37.670 38.000 0.103 0.000 1.065 145 I HN 0.162 nan 8.210 nan 0.000 0.418 146 Y N 1.650 121.959 120.300 0.014 0.000 2.220 146 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 146 Y C 2.821 178.693 175.900 -0.047 0.000 1.129 146 Y CA 1.320 59.416 58.100 -0.006 0.000 1.161 146 Y CB -0.089 38.351 38.460 -0.034 0.000 0.997 146 Y HN -0.066 nan 8.280 nan 0.000 0.522 147 R N 0.554 120.971 120.500 -0.138 0.000 2.096 147 R HA -0.168 4.173 4.340 0.000 0.000 0.235 147 R C 2.240 178.409 176.300 -0.217 0.000 1.127 147 R CA 1.236 57.199 56.100 -0.229 0.000 0.968 147 R CB -0.468 29.767 30.300 -0.108 0.000 0.861 147 R HN 0.464 nan 8.270 nan 0.000 0.440 148 A N 0.307 123.034 122.820 -0.155 0.000 1.873 148 A HA -0.123 4.197 4.320 0.000 0.000 0.215 148 A C 1.915 179.346 177.584 -0.255 0.000 1.186 148 A CA 1.117 53.036 52.037 -0.197 0.000 0.616 148 A CB -0.713 18.163 19.000 -0.207 0.000 0.823 148 A HN 0.372 nan 8.150 nan 0.000 0.442 149 F N -0.089 119.723 119.950 -0.229 0.000 2.171 149 F HA -0.123 4.404 4.527 0.000 0.000 0.300 149 F C 2.643 178.256 175.800 -0.311 0.000 1.090 149 F CA 1.507 59.359 58.000 -0.247 0.000 1.293 149 F CB -0.137 38.657 39.000 -0.342 0.000 1.013 149 F HN 0.088 nan 8.300 nan 0.000 0.486 150 R N 0.103 120.415 120.500 -0.313 0.000 2.115 150 R HA -0.099 4.241 4.340 0.000 0.000 0.230 150 R C 2.235 178.448 176.300 -0.145 0.000 1.111 150 R CA 1.199 57.125 56.100 -0.290 0.000 0.976 150 R CB -0.706 29.312 30.300 -0.470 0.000 0.870 150 R HN 0.349 nan 8.270 nan 0.000 0.445 151 I N 1.259 121.738 120.570 -0.151 0.000 2.394 151 I HA -0.230 3.940 4.170 0.000 0.000 0.251 151 I C 1.296 177.365 176.117 -0.079 0.000 1.136 151 I CA 0.931 62.167 61.300 -0.106 0.000 1.425 151 I CB -0.209 37.722 38.000 -0.114 0.000 1.079 151 I HN 0.078 nan 8.210 nan 0.000 0.425 152 N N 0.343 118.992 118.700 -0.084 0.000 2.463 152 N HA -0.019 4.721 4.740 0.000 0.000 0.181 152 N C 1.661 177.173 175.510 0.004 0.000 1.078 152 N CA 0.508 53.525 53.050 -0.054 0.000 0.902 152 N CB 0.102 38.536 38.487 -0.088 0.000 0.970 152 N HN 0.300 nan 8.380 nan 0.000 0.451 153 R N 0.430 120.946 120.500 0.026 0.000 1.950 153 R HA 0.221 4.561 4.340 0.000 0.000 0.200 153 R C 1.385 177.703 176.300 0.029 0.000 1.476 153 R CA 0.305 56.442 56.100 0.061 0.000 1.145 153 R CB -1.276 29.099 30.300 0.124 0.000 0.942 153 R HN 0.064 nan 8.270 nan 0.000 0.484 154 G N 0.000 108.812 108.800 0.021 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.106 45.100 0.009 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925