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 3bsz_1_A DATA FIRST_RESID 7 DATA SEQUENCE ESKCPLMVKV LDAVRGSPAI NVAVHVFRKA ADDTWEPFAS GKTSESGELH DATA SEQUENCE GLTTEEEFVE GIYKVEIDTK SYWKALGISP FHEHAEVVFT ANDSGPRRYT DATA SEQUENCE IAALLSPYSY STTAVVTNP 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.609 176.600 0.015 0.000 1.382 7 E CA 0.000 56.409 56.400 0.014 0.000 0.976 7 E CB 0.000 29.707 29.700 0.011 0.000 0.812 8 S N 1.479 117.190 115.700 0.018 0.000 3.047 8 S HA 0.460 4.930 4.470 -0.000 0.000 0.308 8 S C -0.611 174.001 174.600 0.020 0.000 1.245 8 S CA -1.209 57.002 58.200 0.019 0.000 1.109 8 S CB 0.332 63.548 63.200 0.027 0.000 1.417 8 S HN 0.561 nan 8.310 nan 0.000 0.555 9 K N 0.103 120.519 120.400 0.026 0.000 2.386 9 K HA 0.676 4.996 4.320 -0.000 0.000 0.249 9 K C -0.703 175.920 176.600 0.039 0.000 1.055 9 K CA -0.368 55.935 56.287 0.027 0.000 0.930 9 K CB 0.106 32.627 32.500 0.034 0.000 1.230 9 K HN 0.831 nan 8.250 nan 0.000 0.507 10 C N -0.069 119.256 119.300 0.040 0.000 2.892 10 C HA 0.225 4.685 4.460 -0.000 0.000 0.360 10 C C -1.551 173.467 174.990 0.046 0.000 1.054 10 C CA -1.540 57.501 59.018 0.038 0.000 1.326 10 C CB 0.787 28.540 27.740 0.022 0.000 1.806 10 C HN 0.675 nan 8.230 nan 0.000 0.490 11 P HA -0.108 nan 4.420 nan 0.000 0.223 11 P C 0.272 177.623 177.300 0.085 0.000 1.144 11 P CA 1.073 64.293 63.100 0.200 0.000 0.783 11 P CB 0.846 32.822 31.700 0.460 0.000 0.771 12 L N -0.463 120.675 121.223 -0.143 0.000 2.385 12 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 12 L C -0.961 175.828 176.870 -0.134 0.000 0.990 12 L CA -0.854 53.836 54.840 -0.249 0.000 0.821 12 L CB 1.740 43.409 42.059 -0.650 0.000 1.279 12 L HN -0.239 nan 8.230 nan 0.000 0.412 13 M N 4.996 124.541 119.600 -0.092 0.000 2.446 13 M HA 0.492 4.972 4.480 -0.000 0.000 0.294 13 M C -1.452 174.803 176.300 -0.074 0.000 1.158 13 M CA -0.707 54.556 55.300 -0.062 0.000 0.899 13 M CB 2.596 35.178 32.600 -0.030 0.000 1.687 13 M HN 0.209 nan 8.290 nan 0.000 0.455 14 V N 2.633 122.503 119.914 -0.073 0.000 2.376 14 V HA 0.469 4.589 4.120 -0.000 0.000 0.287 14 V C -0.592 175.458 176.094 -0.073 0.000 1.015 14 V CA -0.667 61.584 62.300 -0.081 0.000 0.834 14 V CB 1.794 33.559 31.823 -0.098 0.000 1.001 14 V HN 0.756 nan 8.190 nan 0.000 0.428 15 K N 4.190 124.550 120.400 -0.066 0.000 2.203 15 K HA 0.884 5.204 4.320 -0.000 0.000 0.251 15 K C -1.203 175.351 176.600 -0.076 0.000 0.944 15 K CA -0.596 55.653 56.287 -0.063 0.000 0.829 15 K CB 2.247 34.720 32.500 -0.045 0.000 1.125 15 K HN 0.581 nan 8.250 nan 0.000 0.430 16 V N 1.705 121.561 119.914 -0.097 0.000 2.777 16 V HA 0.521 4.640 4.120 -0.000 0.000 0.306 16 V C -1.315 174.695 176.094 -0.140 0.000 1.112 16 V CA -1.024 61.201 62.300 -0.125 0.000 0.917 16 V CB 1.310 33.016 31.823 -0.195 0.000 1.018 16 V HN 0.682 nan 8.190 nan 0.000 0.426 17 L N 2.995 124.158 121.223 -0.100 0.000 2.329 17 L HA 0.625 4.965 4.340 -0.000 0.000 0.279 17 L C -0.306 176.516 176.870 -0.080 0.000 1.014 17 L CA -0.519 54.276 54.840 -0.076 0.000 0.814 17 L CB 1.786 43.837 42.059 -0.014 0.000 1.257 17 L HN 0.718 nan 8.230 nan 0.000 0.424 18 D N 1.970 122.324 120.400 -0.077 0.000 2.374 18 D HA 0.224 4.864 4.640 -0.000 0.000 0.240 18 D C 0.887 177.298 176.300 0.185 0.000 1.229 18 D CA -0.007 53.995 54.000 0.003 0.000 0.895 18 D CB 1.841 42.666 40.800 0.042 0.000 1.046 18 D HN 0.652 nan 8.370 nan 0.000 0.498 19 A N 3.682 126.675 122.820 0.289 0.000 1.917 19 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 19 A C 2.189 179.925 177.584 0.253 0.000 1.182 19 A CA 1.644 53.841 52.037 0.267 0.000 0.633 19 A CB -0.401 18.777 19.000 0.295 0.000 0.819 19 A HN 0.509 nan 8.150 nan 0.000 0.448 20 V N -0.610 119.531 119.914 0.378 0.000 2.244 20 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 20 V C 2.597 178.810 176.094 0.199 0.000 1.042 20 V CA 2.294 64.750 62.300 0.261 0.000 1.006 20 V CB -0.815 31.209 31.823 0.335 0.000 0.641 20 V HN 0.501 nan 8.190 nan 0.000 0.446 21 R N 0.365 121.001 120.500 0.228 0.000 2.115 21 R HA 0.095 4.435 4.340 -0.000 0.000 0.230 21 R C 1.458 177.821 176.300 0.106 0.000 1.111 21 R CA 0.940 57.129 56.100 0.149 0.000 0.976 21 R CB -0.562 29.827 30.300 0.149 0.000 0.870 21 R HN 0.673 nan 8.270 nan 0.000 0.445 22 G N 0.596 109.461 108.800 0.107 0.000 2.326 22 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.286 22 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.286 22 G C -0.252 174.681 174.900 0.057 0.000 1.096 22 G CA 0.326 45.470 45.100 0.073 0.000 1.003 22 G HN 0.522 nan 8.290 nan 0.000 0.503 23 S N -1.664 114.069 115.700 0.055 0.000 2.727 23 S HA 0.889 5.359 4.470 -0.000 0.000 0.278 23 S C -3.475 171.133 174.600 0.012 0.000 1.186 23 S CA -1.304 56.918 58.200 0.037 0.000 0.836 23 S CB 2.495 65.725 63.200 0.050 0.000 1.186 23 S HN 0.136 nan 8.310 nan 0.000 0.499 24 P HA 0.492 nan 4.420 nan 0.000 0.285 24 P C -1.127 176.126 177.300 -0.077 0.000 1.259 24 P CA -0.271 62.804 63.100 -0.041 0.000 0.794 24 P CB 0.810 32.494 31.700 -0.027 0.000 0.940 25 A N 4.254 126.943 122.820 -0.218 0.000 2.544 25 A HA 0.355 4.675 4.320 -0.000 0.000 0.301 25 A C 0.187 177.628 177.584 -0.238 0.000 1.368 25 A CA -0.106 51.631 52.037 -0.500 0.000 1.045 25 A CB -1.410 17.054 19.000 -0.893 0.000 1.129 25 A HN 0.432 nan 8.150 nan 0.000 0.540 26 I N 0.225 120.810 120.570 0.024 0.000 2.499 26 I HA 0.454 4.623 4.170 -0.000 0.000 0.296 26 I C 0.840 177.016 176.117 0.098 0.000 0.992 26 I CA -0.880 60.446 61.300 0.043 0.000 1.297 26 I CB 0.377 38.403 38.000 0.044 0.000 1.410 26 I HN 0.567 nan 8.210 nan 0.000 0.507 27 N N 1.313 120.027 118.700 0.023 0.000 2.925 27 N HA -0.137 4.603 4.740 -0.000 0.000 0.244 27 N C -0.489 175.033 175.510 0.020 0.000 1.000 27 N CA 0.684 53.744 53.050 0.018 0.000 0.895 27 N CB -0.665 37.840 38.487 0.030 0.000 1.119 27 N HN 0.509 nan 8.380 nan 0.000 0.569 28 V N 1.251 121.160 119.914 -0.009 0.000 2.572 28 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 28 V C 1.203 177.258 176.094 -0.065 0.000 1.039 28 V CA 0.195 62.471 62.300 -0.039 0.000 1.055 28 V CB 1.183 32.916 31.823 -0.150 0.000 0.969 28 V HN 0.335 nan 8.190 nan 0.000 0.482 29 A N 5.591 128.387 122.820 -0.040 0.000 2.327 29 A HA 0.744 5.064 4.320 -0.000 0.000 0.283 29 A C -0.428 177.100 177.584 -0.094 0.000 1.127 29 A CA -0.365 51.630 52.037 -0.070 0.000 0.810 29 A CB 0.791 19.798 19.000 0.011 0.000 1.066 29 A HN 0.725 nan 8.150 nan 0.000 0.492 30 V N 2.912 122.686 119.914 -0.233 0.000 2.962 30 V HA 0.556 4.676 4.120 -0.000 0.000 0.313 30 V C -0.699 175.100 176.094 -0.492 0.000 1.099 30 V CA -0.690 61.471 62.300 -0.233 0.000 0.971 30 V CB 2.048 33.751 31.823 -0.200 0.000 1.028 30 V HN 0.961 nan 8.190 nan 0.000 0.430 31 H N 1.379 120.301 119.070 -0.247 0.000 2.966 31 H HA 0.591 5.147 4.556 -0.000 0.000 0.347 31 H C -1.492 173.408 175.328 -0.713 0.000 1.048 31 H CA -0.314 55.472 56.048 -0.436 0.000 1.295 31 H CB 2.387 31.923 29.762 -0.377 0.000 1.744 31 H HN 0.439 nan 8.280 nan 0.000 0.513 32 V N 4.142 123.697 119.914 -0.599 0.000 2.715 32 V HA 0.537 4.657 4.120 -0.000 0.000 0.310 32 V C -0.442 175.277 176.094 -0.626 0.000 1.054 32 V CA -0.608 61.405 62.300 -0.479 0.000 0.928 32 V CB 1.705 33.496 31.823 -0.053 0.000 1.007 32 V HN 0.509 nan 8.190 nan 0.000 0.437 33 F N 1.324 121.354 119.950 0.133 0.000 2.706 33 F HA 0.763 5.290 4.527 -0.000 0.000 0.328 33 F C 0.003 175.885 175.800 0.137 0.000 1.123 33 F CA -1.032 57.089 58.000 0.201 0.000 0.978 33 F CB 2.025 41.120 39.000 0.160 0.000 1.404 33 F HN 0.261 nan 8.300 nan 0.000 0.497 34 R N 1.044 121.759 120.500 0.359 0.000 2.621 34 R HA 0.316 4.656 4.340 -0.000 0.000 0.284 34 R C -1.269 175.004 176.300 -0.044 0.000 0.998 34 R CA -0.963 55.026 56.100 -0.185 0.000 0.895 34 R CB 2.031 32.001 30.300 -0.550 0.000 1.195 34 R HN 0.668 nan 8.270 nan 0.000 0.450 35 K N 2.985 123.192 120.400 -0.321 0.000 2.378 35 K HA 0.218 4.538 4.320 -0.000 0.000 0.288 35 K C -0.305 176.094 176.600 -0.335 0.000 1.057 35 K CA 0.010 55.953 56.287 -0.573 0.000 0.971 35 K CB 0.823 32.943 32.500 -0.632 0.000 0.975 35 K HN 0.634 nan 8.250 nan 0.000 0.475 36 A N 3.642 126.301 122.820 -0.269 0.000 2.445 36 A HA 0.480 4.800 4.320 -0.000 0.000 0.270 36 A C 0.212 177.696 177.584 -0.167 0.000 1.495 36 A CA 0.144 52.081 52.037 -0.167 0.000 0.840 36 A CB 0.034 18.969 19.000 -0.108 0.000 1.472 36 A HN 0.817 nan 8.150 nan 0.000 0.541 37 A N 0.036 122.786 122.820 -0.116 0.000 3.117 37 A HA 0.470 4.790 4.320 -0.000 0.000 0.255 37 A C -0.007 177.516 177.584 -0.102 0.000 1.583 37 A CA 0.618 52.594 52.037 -0.101 0.000 1.234 37 A CB -0.913 18.045 19.000 -0.070 0.000 1.076 37 A HN 0.771 nan 8.150 nan 0.000 0.653 38 D N -2.484 117.835 120.400 -0.135 0.000 2.599 38 D HA -0.031 4.609 4.640 -0.000 0.000 0.472 38 D C 0.117 176.316 176.300 -0.168 0.000 1.161 38 D CA 0.499 54.423 54.000 -0.127 0.000 1.048 38 D CB -0.717 40.020 40.800 -0.104 0.000 1.602 38 D HN 0.128 nan 8.370 nan 0.000 0.380 39 D N -0.408 119.850 120.400 -0.237 0.000 2.876 39 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 39 D C -0.375 175.656 176.300 -0.449 0.000 1.014 39 D CA 1.335 55.142 54.000 -0.323 0.000 1.012 39 D CB -1.091 39.577 40.800 -0.219 0.000 1.080 39 D HN 0.361 nan 8.370 nan 0.000 0.438 40 T N -0.736 113.597 114.554 -0.369 0.000 2.770 40 T HA 0.378 4.728 4.350 -0.000 0.000 0.281 40 T C 0.151 174.569 174.700 -0.471 0.000 0.981 40 T CA 0.027 61.926 62.100 -0.335 0.000 0.955 40 T CB 0.715 69.485 68.868 -0.163 0.000 1.060 40 T HN 0.107 nan 8.240 nan 0.000 0.531 41 W N 1.360 122.562 121.300 -0.162 0.000 2.338 41 W HA 0.367 5.027 4.660 -0.000 0.000 0.315 41 W C 0.054 176.446 176.519 -0.211 0.000 1.005 41 W CA -0.631 56.584 57.345 -0.217 0.000 1.380 41 W CB 0.626 29.837 29.460 -0.415 0.000 1.235 41 W HN 0.553 nan 8.180 nan 0.000 0.409 42 E N 3.672 123.994 120.200 0.204 0.000 2.259 42 E HA 0.183 4.533 4.350 -0.000 0.000 0.281 42 E C -2.133 174.719 176.600 0.420 0.000 1.027 42 E CA -1.949 54.572 56.400 0.202 0.000 0.838 42 E CB 0.979 30.761 29.700 0.137 0.000 1.066 42 E HN -0.072 nan 8.360 nan 0.000 0.401 43 P HA -0.118 nan 4.420 nan 0.000 0.256 43 P C -0.584 176.957 177.300 0.401 0.000 1.189 43 P CA 0.534 63.957 63.100 0.538 0.000 0.808 43 P CB 0.037 31.936 31.700 0.331 0.000 0.793 44 F N 4.356 124.456 119.950 0.250 0.000 2.374 44 F HA 0.423 4.950 4.527 -0.000 0.000 0.291 44 F C 0.652 176.501 175.800 0.082 0.000 1.084 44 F CA 0.927 59.026 58.000 0.165 0.000 1.413 44 F CB 0.406 39.539 39.000 0.222 0.000 1.099 44 F HN 0.357 nan 8.300 nan 0.000 0.534 45 A N -0.824 122.017 122.820 0.036 0.000 2.592 45 A HA 0.483 4.803 4.320 -0.000 0.000 0.300 45 A C -1.031 176.482 177.584 -0.119 0.000 0.994 45 A CA -0.068 51.911 52.037 -0.096 0.000 0.707 45 A CB 0.039 18.930 19.000 -0.182 0.000 1.273 45 A HN 0.160 nan 8.150 nan 0.000 0.413 46 S N -0.470 115.131 115.700 -0.165 0.000 2.841 46 S HA 1.020 5.490 4.470 -0.000 0.000 0.318 46 S C 0.149 174.582 174.600 -0.278 0.000 1.127 46 S CA 0.703 58.708 58.200 -0.325 0.000 0.883 46 S CB 1.651 64.632 63.200 -0.364 0.000 1.271 46 S HN 2.803 nan 8.310 nan 0.000 0.567 47 G N 0.500 109.102 108.800 -0.330 0.000 2.341 47 G HA2 0.375 4.335 3.960 -0.000 0.000 0.293 47 G HA3 0.375 4.335 3.960 -0.000 0.000 0.293 47 G C -2.341 172.428 174.900 -0.220 0.000 1.298 47 G CA -0.766 44.195 45.100 -0.231 0.000 0.868 47 G HN 0.695 nan 8.290 nan 0.000 0.540 48 K N 0.183 120.482 120.400 -0.169 0.000 2.523 48 K HA 0.582 4.902 4.320 -0.000 0.000 0.257 48 K C 0.081 176.607 176.600 -0.123 0.000 0.932 48 K CA -0.542 55.665 56.287 -0.134 0.000 0.812 48 K CB 2.213 34.655 32.500 -0.096 0.000 1.326 48 K HN 1.010 nan 8.250 nan 0.000 0.433 49 T N -0.385 114.105 114.554 -0.107 0.000 2.946 49 T HA 0.025 4.375 4.350 -0.000 0.000 0.312 49 T C 0.640 175.299 174.700 -0.069 0.000 1.066 49 T CA -0.287 61.757 62.100 -0.093 0.000 1.138 49 T CB 0.444 69.255 68.868 -0.096 0.000 1.014 49 T HN 0.555 nan 8.240 nan 0.000 0.544 50 S N 2.177 117.844 115.700 -0.056 0.000 2.719 50 S HA 0.342 4.812 4.470 -0.000 0.000 0.285 50 S C 1.244 175.838 174.600 -0.010 0.000 1.137 50 S CA -0.949 57.234 58.200 -0.029 0.000 1.012 50 S CB 0.894 64.091 63.200 -0.004 0.000 1.134 50 S HN 0.755 nan 8.310 nan 0.000 0.544 51 E N 1.190 121.391 120.200 0.002 0.000 2.136 51 E HA -0.196 4.154 4.350 -0.000 0.000 0.208 51 E C 2.249 178.851 176.600 0.003 0.000 1.035 51 E CA 2.001 58.404 56.400 0.005 0.000 0.838 51 E CB -0.996 28.709 29.700 0.009 0.000 0.748 51 E HN 0.694 nan 8.360 nan 0.000 0.459 52 S N -0.798 114.908 115.700 0.009 0.000 2.380 52 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 52 S C 1.821 176.414 174.600 -0.012 0.000 1.043 52 S CA 1.654 59.857 58.200 0.005 0.000 1.038 52 S CB -0.288 62.925 63.200 0.023 0.000 0.872 52 S HN 0.622 nan 8.310 nan 0.000 0.456 53 G N 0.530 109.316 108.800 -0.023 0.000 2.218 53 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 53 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 53 G C -0.017 174.848 174.900 -0.058 0.000 0.994 53 G CA 0.142 45.210 45.100 -0.054 0.000 0.637 53 G HN 0.512 nan 8.290 nan 0.000 0.505 54 E N -0.513 119.672 120.200 -0.024 0.000 3.218 54 E HA 0.746 5.096 4.350 -0.000 0.000 0.265 54 E C -0.320 176.266 176.600 -0.024 0.000 1.393 54 E CA -0.456 55.937 56.400 -0.013 0.000 1.160 54 E CB 0.938 30.656 29.700 0.030 0.000 1.272 54 E HN 0.204 nan 8.360 nan 0.000 0.720 55 L N 2.015 123.230 121.223 -0.013 0.000 2.661 55 L HA 0.256 4.596 4.340 -0.000 0.000 0.263 55 L C -1.876 174.973 176.870 -0.036 0.000 0.956 55 L CA -0.286 54.505 54.840 -0.082 0.000 0.918 55 L CB 0.780 42.772 42.059 -0.113 0.000 1.280 55 L HN 0.737 nan 8.230 nan 0.000 0.416 56 H N 2.013 121.043 119.070 -0.066 0.000 2.524 56 H HA 0.795 5.351 4.556 -0.000 0.000 0.353 56 H C 0.676 175.969 175.328 -0.058 0.000 1.136 56 H CA -0.048 55.964 56.048 -0.059 0.000 1.193 56 H CB 2.026 31.760 29.762 -0.046 0.000 1.558 56 H HN 0.772 nan 8.280 nan 0.000 0.515 57 G N 1.722 110.551 108.800 0.047 0.000 2.159 57 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.227 57 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.227 57 G C 0.844 175.714 174.900 -0.050 0.000 0.986 57 G CA 0.179 45.282 45.100 0.005 0.000 0.651 57 G HN 0.649 nan 8.290 nan 0.000 0.523 58 L N -0.480 120.699 121.223 -0.073 0.000 2.021 58 L HA -0.022 4.318 4.340 -0.000 0.000 0.215 58 L C 1.987 178.805 176.870 -0.086 0.000 1.074 58 L CA 2.510 57.295 54.840 -0.091 0.000 0.760 58 L CB -0.448 41.558 42.059 -0.089 0.000 0.889 58 L HN 0.599 nan 8.230 nan 0.000 0.433 59 T N -3.613 110.915 114.554 -0.043 0.000 2.572 59 T HA 0.367 4.717 4.350 -0.000 0.000 0.274 59 T C -0.603 174.126 174.700 0.049 0.000 0.949 59 T CA 0.073 62.170 62.100 -0.004 0.000 1.126 59 T CB 1.734 70.696 68.868 0.158 0.000 1.478 59 T HN 0.112 nan 8.240 nan 0.000 0.492 60 T N -0.962 113.666 114.554 0.124 0.000 2.901 60 T HA 0.444 4.794 4.350 -0.000 0.000 0.293 60 T C 0.425 175.244 174.700 0.199 0.000 1.084 60 T CA -0.190 61.984 62.100 0.124 0.000 1.008 60 T CB 1.623 70.545 68.868 0.088 0.000 1.170 60 T HN 0.671 nan 8.240 nan 0.000 0.509 61 E N 0.457 120.751 120.200 0.156 0.000 2.396 61 E HA -0.114 4.236 4.350 -0.000 0.000 0.200 61 E C 1.233 177.926 176.600 0.155 0.000 1.023 61 E CA 1.126 57.626 56.400 0.167 0.000 0.857 61 E CB 0.251 30.017 29.700 0.111 0.000 0.775 61 E HN 0.680 nan 8.360 nan 0.000 0.525 62 E N 0.355 120.644 120.200 0.148 0.000 2.192 62 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 62 E C 1.897 178.601 176.600 0.173 0.000 0.922 62 E CA -0.149 56.328 56.400 0.128 0.000 0.924 62 E CB 0.224 29.977 29.700 0.089 0.000 0.911 62 E HN 0.077 nan 8.360 nan 0.000 0.478 63 E N 0.444 120.760 120.200 0.193 0.000 2.049 63 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 63 E C 0.138 177.033 176.600 0.491 0.000 1.007 63 E CA 0.584 57.131 56.400 0.246 0.000 0.809 63 E CB -0.096 29.680 29.700 0.127 0.000 0.749 63 E HN 0.021 nan 8.360 nan 0.000 0.450 64 F N 2.358 122.524 119.950 0.359 0.000 2.504 64 F HA 0.040 4.567 4.527 -0.000 0.000 0.365 64 F C 0.172 176.072 175.800 0.167 0.000 1.140 64 F CA -0.468 57.736 58.000 0.340 0.000 1.077 64 F CB -0.105 38.984 39.000 0.150 0.000 1.106 64 F HN -0.242 nan 8.300 nan 0.000 0.578 65 V N 3.387 123.324 119.914 0.039 0.000 3.284 65 V HA 0.539 4.659 4.120 -0.000 0.000 0.309 65 V C 0.116 176.103 176.094 -0.178 0.000 1.190 65 V CA -1.095 61.157 62.300 -0.081 0.000 1.038 65 V CB 1.227 33.091 31.823 0.069 0.000 1.198 65 V HN 0.647 nan 8.190 nan 0.000 0.465 66 E N -0.131 120.005 120.200 -0.107 0.000 2.422 66 E HA 0.486 4.836 4.350 -0.000 0.000 0.260 66 E C 0.078 176.678 176.600 0.001 0.000 1.108 66 E CA 0.865 57.216 56.400 -0.083 0.000 0.943 66 E CB 0.608 30.275 29.700 -0.054 0.000 0.961 66 E HN 1.550 nan 8.360 nan 0.000 0.443 67 G N 1.615 110.420 108.800 0.007 0.000 2.339 67 G HA2 0.075 4.035 3.960 -0.000 0.000 0.381 67 G HA3 0.075 4.035 3.960 -0.000 0.000 0.381 67 G C -1.534 173.334 174.900 -0.054 0.000 1.400 67 G CA -0.768 44.283 45.100 -0.082 0.000 1.002 67 G HN 0.418 nan 8.290 nan 0.000 0.633 68 I N 0.991 121.456 120.570 -0.176 0.000 2.342 68 I HA 0.581 4.751 4.170 -0.000 0.000 0.291 68 I C -0.166 175.857 176.117 -0.157 0.000 1.010 68 I CA -0.566 60.662 61.300 -0.120 0.000 1.308 68 I CB 0.567 38.519 38.000 -0.080 0.000 1.400 68 I HN 0.437 nan 8.210 nan 0.000 0.488 69 Y N 4.279 124.338 120.300 -0.401 0.000 2.621 69 Y HA 0.632 5.182 4.550 -0.000 0.000 0.334 69 Y C 0.169 175.920 175.900 -0.248 0.000 1.074 69 Y CA -1.196 56.736 58.100 -0.280 0.000 1.149 69 Y CB 1.454 39.629 38.460 -0.477 0.000 1.302 69 Y HN 0.393 nan 8.280 nan 0.000 0.501 70 K N 1.191 121.571 120.400 -0.033 0.000 2.613 70 K HA 0.647 4.967 4.320 -0.000 0.000 0.248 70 K C -2.303 174.225 176.600 -0.119 0.000 0.959 70 K CA -0.471 55.688 56.287 -0.213 0.000 0.855 70 K CB 1.180 33.144 32.500 -0.894 0.000 1.143 70 K HN 0.497 nan 8.250 nan 0.000 0.437 71 V N 3.564 123.485 119.914 0.011 0.000 2.370 71 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 71 V C -0.261 175.800 176.094 -0.055 0.000 1.029 71 V CA -0.604 61.673 62.300 -0.038 0.000 0.870 71 V CB 1.210 33.058 31.823 0.042 0.000 0.984 71 V HN 0.827 nan 8.190 nan 0.000 0.451 72 E N 4.846 124.988 120.200 -0.098 0.000 2.101 72 E HA 0.426 4.776 4.350 -0.000 0.000 0.260 72 E C -0.780 175.795 176.600 -0.042 0.000 0.897 72 E CA -0.570 55.801 56.400 -0.048 0.000 0.744 72 E CB 0.963 30.623 29.700 -0.066 0.000 1.140 72 E HN 0.671 nan 8.360 nan 0.000 0.419 73 I N 3.935 124.475 120.570 -0.049 0.000 2.421 73 I HA -0.024 4.146 4.170 -0.000 0.000 0.291 73 I C 0.412 176.520 176.117 -0.015 0.000 1.089 73 I CA -0.069 61.192 61.300 -0.065 0.000 1.354 73 I CB 0.337 38.267 38.000 -0.116 0.000 1.413 73 I HN 0.524 nan 8.210 nan 0.000 0.513 74 D N 5.196 125.598 120.400 0.004 0.000 2.540 74 D HA -0.065 4.575 4.640 -0.000 0.000 0.237 74 D C 1.508 177.844 176.300 0.059 0.000 1.181 74 D CA 0.084 54.113 54.000 0.048 0.000 1.119 74 D CB 0.556 41.392 40.800 0.060 0.000 1.119 74 D HN 0.688 nan 8.370 nan 0.000 0.498 75 T N 1.039 115.648 114.554 0.092 0.000 2.770 75 T HA -0.195 4.155 4.350 -0.000 0.000 0.263 75 T C 1.817 176.670 174.700 0.255 0.000 1.039 75 T CA 1.157 63.339 62.100 0.137 0.000 1.142 75 T CB -0.241 68.754 68.868 0.211 0.000 0.868 75 T HN 0.343 nan 8.240 nan 0.000 0.435 76 K N 0.840 121.394 120.400 0.256 0.000 2.020 76 K HA -0.123 4.197 4.320 -0.000 0.000 0.212 76 K C 2.456 179.179 176.600 0.206 0.000 1.050 76 K CA 1.921 58.363 56.287 0.258 0.000 0.929 76 K CB -0.526 32.080 32.500 0.177 0.000 0.714 76 K HN 0.389 nan 8.250 nan 0.000 0.443 77 S N -0.168 115.615 115.700 0.139 0.000 2.500 77 S HA -0.133 4.337 4.470 -0.000 0.000 0.239 77 S C 1.241 175.883 174.600 0.070 0.000 0.989 77 S CA 0.852 59.107 58.200 0.092 0.000 0.951 77 S CB -0.347 62.894 63.200 0.070 0.000 0.759 77 S HN 0.391 nan 8.310 nan 0.000 0.523 78 Y N 0.804 121.064 120.300 -0.067 0.000 2.174 78 Y HA -0.026 4.524 4.550 -0.000 0.000 0.273 78 Y C 1.807 177.617 175.900 -0.150 0.000 1.087 78 Y CA 0.773 58.742 58.100 -0.218 0.000 1.078 78 Y CB -0.934 37.234 38.460 -0.487 0.000 1.010 78 Y HN 0.182 nan 8.280 nan 0.000 0.478 79 W N 1.230 122.601 121.300 0.118 0.000 2.285 79 W HA -0.301 4.359 4.660 -0.000 0.000 0.333 79 W C 2.662 179.158 176.519 -0.037 0.000 1.290 79 W CA 1.981 59.340 57.345 0.024 0.000 1.234 79 W CB -0.714 28.837 29.460 0.150 0.000 1.154 79 W HN -0.004 nan 8.180 nan 0.000 0.463 80 K N -0.006 120.548 120.400 0.256 0.000 2.052 80 K HA -0.309 4.010 4.320 -0.000 0.000 0.215 80 K C 2.172 178.803 176.600 0.053 0.000 1.053 80 K CA 1.989 58.360 56.287 0.140 0.000 0.934 80 K CB -0.727 31.845 32.500 0.120 0.000 0.717 80 K HN 0.198 nan 8.250 nan 0.000 0.450 81 A N 1.111 123.928 122.820 -0.005 0.000 1.903 81 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 81 A C 2.045 179.579 177.584 -0.084 0.000 1.191 81 A CA 1.597 53.599 52.037 -0.058 0.000 0.638 81 A CB -0.629 18.308 19.000 -0.106 0.000 0.823 81 A HN 0.298 nan 8.150 nan 0.000 0.451 82 L N -1.979 119.158 121.223 -0.143 0.000 2.056 82 L HA 0.163 4.503 4.340 -0.000 0.000 0.207 82 L C 1.856 178.717 176.870 -0.015 0.000 1.078 82 L CA 2.496 57.264 54.840 -0.119 0.000 0.749 82 L CB -0.283 41.659 42.059 -0.195 0.000 0.901 82 L HN 0.677 nan 8.230 nan 0.000 0.433 83 G N -2.548 106.275 108.800 0.039 0.000 3.272 83 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.219 83 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.219 83 G C -0.000 174.946 174.900 0.077 0.000 0.952 83 G CA -0.009 45.122 45.100 0.051 0.000 0.833 83 G HN 0.173 nan 8.290 nan 0.000 0.608 84 I N 1.547 122.195 120.570 0.130 0.000 2.664 84 I HA 0.591 4.761 4.170 -0.000 0.000 0.308 84 I C 0.570 176.764 176.117 0.128 0.000 0.984 84 I CA -0.791 60.573 61.300 0.107 0.000 1.213 84 I CB 1.970 40.021 38.000 0.086 0.000 1.379 84 I HN -0.081 nan 8.210 nan 0.000 0.501 85 S N 5.347 121.106 115.700 0.097 0.000 3.170 85 S HA 0.298 4.768 4.470 -0.000 0.000 0.257 85 S C -2.139 172.573 174.600 0.187 0.000 1.284 85 S CA -1.145 57.134 58.200 0.132 0.000 0.973 85 S CB -0.434 62.834 63.200 0.114 0.000 1.330 85 S HN 0.446 nan 8.310 nan 0.000 0.493 86 P HA 0.005 nan 4.420 nan 0.000 0.270 86 P C 0.392 177.781 177.300 0.149 0.000 1.221 86 P CA -0.292 62.891 63.100 0.139 0.000 0.788 86 P CB 0.572 32.417 31.700 0.241 0.000 0.904 87 F N 0.448 120.246 119.950 -0.253 0.000 2.315 87 F HA 0.124 4.651 4.527 -0.000 0.000 0.284 87 F C 1.234 176.854 175.800 -0.301 0.000 1.049 87 F CA 0.509 58.184 58.000 -0.542 0.000 1.323 87 F CB -0.608 37.548 39.000 -1.406 0.000 1.113 87 F HN 0.215 nan 8.300 nan 0.000 0.544 88 H N 1.912 120.791 119.070 -0.318 0.000 2.848 88 H HA 0.064 4.620 4.556 -0.000 0.000 0.317 88 H C 1.291 176.499 175.328 -0.200 0.000 1.046 88 H CA 0.459 56.296 56.048 -0.352 0.000 1.470 88 H CB 1.178 30.935 29.762 -0.009 0.000 1.483 88 H HN 0.292 nan 8.280 nan 0.000 0.548 89 E N 2.539 122.651 120.200 -0.146 0.000 2.118 89 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 89 E C 0.156 176.812 176.600 0.092 0.000 0.992 89 E CA 1.413 57.789 56.400 -0.040 0.000 0.804 89 E CB 0.301 29.962 29.700 -0.065 0.000 0.741 89 E HN 0.881 nan 8.360 nan 0.000 0.458 90 H N -4.223 114.855 119.070 0.014 0.000 2.984 90 H HA 0.511 5.067 4.556 -0.000 0.000 0.298 90 H C -1.644 173.608 175.328 -0.127 0.000 1.378 90 H CA -0.713 55.322 56.048 -0.021 0.000 1.241 90 H CB 0.103 29.851 29.762 -0.023 0.000 1.894 90 H HN 0.017 nan 8.280 nan 0.000 0.511 91 A N 1.657 124.410 122.820 -0.112 0.000 2.312 91 A HA 0.570 4.890 4.320 -0.000 0.000 0.326 91 A C -0.326 177.185 177.584 -0.122 0.000 1.172 91 A CA -0.590 51.172 52.037 -0.458 0.000 0.821 91 A CB 1.025 19.464 19.000 -0.935 0.000 1.166 91 A HN 0.669 nan 8.150 nan 0.000 0.493 92 E N 0.143 120.292 120.200 -0.085 0.000 2.359 92 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 92 E C -1.575 175.054 176.600 0.049 0.000 0.920 92 E CA -0.912 55.505 56.400 0.027 0.000 0.788 92 E CB 2.531 32.280 29.700 0.082 0.000 1.279 92 E HN 0.343 nan 8.360 nan 0.000 0.438 93 V N 1.442 121.404 119.914 0.080 0.000 2.612 93 V HA 0.354 4.474 4.120 -0.000 0.000 0.301 93 V C -0.959 175.301 176.094 0.278 0.000 1.059 93 V CA -0.865 61.539 62.300 0.174 0.000 0.886 93 V CB 1.670 33.586 31.823 0.155 0.000 1.007 93 V HN 0.519 nan 8.190 nan 0.000 0.426 94 V N 3.170 123.275 119.914 0.318 0.000 2.577 94 V HA 0.967 5.087 4.120 -0.000 0.000 0.303 94 V C -0.987 175.335 176.094 0.379 0.000 1.042 94 V CA -0.623 61.843 62.300 0.276 0.000 0.872 94 V CB 1.531 33.471 31.823 0.195 0.000 0.998 94 V HN 0.903 nan 8.190 nan 0.000 0.423 95 F N 0.680 120.719 119.950 0.149 0.000 2.711 95 F HA 0.854 5.381 4.527 -0.000 0.000 0.313 95 F C -0.271 175.606 175.800 0.129 0.000 1.141 95 F CA -1.144 56.932 58.000 0.127 0.000 0.941 95 F CB 1.115 40.182 39.000 0.112 0.000 1.349 95 F HN 0.323 nan 8.300 nan 0.000 0.464 96 T N 2.193 116.833 114.554 0.144 0.000 2.794 96 T HA 0.642 4.992 4.350 -0.000 0.000 0.304 96 T C 0.254 174.996 174.700 0.071 0.000 0.973 96 T CA -0.194 61.935 62.100 0.048 0.000 0.972 96 T CB 0.129 69.045 68.868 0.081 0.000 0.952 96 T HN 0.900 nan 8.240 nan 0.000 0.509 97 A N 3.719 126.487 122.820 -0.087 0.000 2.445 97 A HA 0.352 4.672 4.320 -0.000 0.000 0.242 97 A C 0.847 178.294 177.584 -0.228 0.000 1.075 97 A CA -0.619 51.249 52.037 -0.282 0.000 0.777 97 A CB -0.456 18.170 19.000 -0.622 0.000 1.013 97 A HN 0.902 nan 8.150 nan 0.000 0.493 98 N N 0.925 119.495 118.700 -0.216 0.000 2.718 98 N HA -0.230 4.510 4.740 -0.000 0.000 0.268 98 N C 0.580 176.089 175.510 -0.002 0.000 0.965 98 N CA 1.089 54.120 53.050 -0.032 0.000 0.817 98 N CB -0.395 37.981 38.487 -0.184 0.000 0.914 98 N HN 0.794 nan 8.380 nan 0.000 0.558 99 D N -1.086 119.352 120.400 0.063 0.000 2.106 99 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 99 D C 0.875 177.203 176.300 0.046 0.000 0.977 99 D CA 1.364 55.392 54.000 0.046 0.000 0.844 99 D CB -0.614 40.228 40.800 0.069 0.000 1.002 99 D HN 0.347 nan 8.370 nan 0.000 0.461 100 S N 0.128 115.869 115.700 0.067 0.000 3.812 100 S HA 0.544 5.014 4.470 -0.000 0.000 0.195 100 S C 0.873 175.500 174.600 0.046 0.000 1.460 100 S CA -0.108 58.122 58.200 0.049 0.000 1.052 100 S CB -0.331 62.898 63.200 0.048 0.000 1.385 100 S HN 0.773 nan 8.310 nan 0.000 0.490 101 G N 2.221 111.044 108.800 0.038 0.000 2.545 101 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 101 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 101 G C -3.279 171.649 174.900 0.047 0.000 1.314 101 G CA -0.593 44.527 45.100 0.033 0.000 0.906 101 G HN 0.570 nan 8.290 nan 0.000 0.563 102 P HA 0.650 nan 4.420 nan 0.000 0.288 102 P C -0.443 176.914 177.300 0.096 0.000 1.267 102 P CA -0.149 62.992 63.100 0.070 0.000 0.815 102 P CB 1.551 33.283 31.700 0.053 0.000 0.989 103 R N 0.956 121.560 120.500 0.173 0.000 2.716 103 R HA 0.407 4.747 4.340 -0.000 0.000 0.271 103 R C -0.452 175.961 176.300 0.189 0.000 1.028 103 R CA -0.893 55.272 56.100 0.108 0.000 0.883 103 R CB 2.081 32.360 30.300 -0.035 0.000 1.250 103 R HN 0.407 nan 8.270 nan 0.000 0.465 104 R N 1.925 122.420 120.500 -0.009 0.000 2.265 104 R HA 0.317 4.657 4.340 -0.000 0.000 0.328 104 R C -1.154 175.104 176.300 -0.070 0.000 0.969 104 R CA -0.494 55.644 56.100 0.064 0.000 0.832 104 R CB 0.886 31.190 30.300 0.008 0.000 1.139 104 R HN 0.421 nan 8.270 nan 0.000 0.457 105 Y N 0.638 120.953 120.300 0.025 0.000 2.341 105 Y HA 0.299 4.849 4.550 -0.000 0.000 0.337 105 Y C 0.546 176.370 175.900 -0.126 0.000 1.014 105 Y CA -0.480 57.581 58.100 -0.065 0.000 1.111 105 Y CB 2.269 40.682 38.460 -0.079 0.000 1.194 105 Y HN 0.346 nan 8.280 nan 0.000 0.462 106 T N 5.193 119.735 114.554 -0.021 0.000 2.890 106 T HA 0.533 4.883 4.350 -0.000 0.000 0.295 106 T C -0.421 174.229 174.700 -0.084 0.000 0.993 106 T CA -0.523 61.543 62.100 -0.056 0.000 0.979 106 T CB 0.389 69.226 68.868 -0.052 0.000 0.967 106 T HN 0.383 nan 8.240 nan 0.000 0.441 107 I N 2.791 123.301 120.570 -0.099 0.000 2.385 107 I HA 0.691 4.861 4.170 -0.000 0.000 0.294 107 I C 0.249 176.328 176.117 -0.065 0.000 0.988 107 I CA -0.783 60.458 61.300 -0.099 0.000 1.265 107 I CB 1.387 39.315 38.000 -0.120 0.000 1.388 107 I HN 0.632 nan 8.210 nan 0.000 0.480 108 A N 5.168 127.963 122.820 -0.043 0.000 2.356 108 A HA 0.886 5.206 4.320 -0.000 0.000 0.310 108 A C -0.767 176.814 177.584 -0.005 0.000 1.075 108 A CA -0.496 51.524 52.037 -0.028 0.000 0.746 108 A CB 1.453 20.441 19.000 -0.019 0.000 1.221 108 A HN 0.774 nan 8.150 nan 0.000 0.443 109 A N 1.394 124.205 122.820 -0.015 0.000 2.355 109 A HA 0.743 5.063 4.320 -0.000 0.000 0.324 109 A C -0.959 176.640 177.584 0.024 0.000 1.117 109 A CA -0.394 51.652 52.037 0.014 0.000 0.785 109 A CB 1.228 20.207 19.000 -0.034 0.000 1.254 109 A HN 1.622 nan 8.150 nan 0.000 0.453 110 L N 3.590 124.868 121.223 0.091 0.000 2.783 110 L HA 0.355 4.695 4.340 -0.000 0.000 0.265 110 L C -0.216 176.775 176.870 0.202 0.000 1.398 110 L CA -0.336 54.568 54.840 0.106 0.000 0.802 110 L CB 0.041 42.161 42.059 0.101 0.000 1.126 110 L HN 0.682 nan 8.230 nan 0.000 0.529 111 L N -0.123 121.228 121.223 0.212 0.000 2.543 111 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 111 L C 0.398 177.681 176.870 0.688 0.000 1.236 111 L CA 0.388 55.479 54.840 0.418 0.000 0.871 111 L CB 0.181 42.441 42.059 0.336 0.000 1.121 111 L HN 0.581 nan 8.230 nan 0.000 0.501 112 S N 1.701 117.785 115.700 0.641 0.000 2.627 112 S HA 0.622 5.092 4.470 -0.000 0.000 0.283 112 S C -1.967 172.472 174.600 -0.268 0.000 1.127 112 S CA -1.139 57.242 58.200 0.303 0.000 0.863 112 S CB 2.221 65.510 63.200 0.148 0.000 1.121 112 S HN 0.602 nan 8.310 nan 0.000 0.479 113 P HA -0.079 nan 4.420 nan 0.000 0.218 113 P C 0.094 177.380 177.300 -0.023 0.000 1.148 113 P CA 1.464 64.035 63.100 -0.882 0.000 0.822 113 P CB -0.102 31.154 31.700 -0.740 0.000 0.784 114 Y N -0.281 119.868 120.300 -0.252 0.000 2.719 114 Y HA 0.282 4.832 4.550 -0.000 0.000 0.251 114 Y C 0.431 176.297 175.900 -0.058 0.000 1.159 114 Y CA -0.704 57.292 58.100 -0.173 0.000 1.166 114 Y CB 0.317 38.655 38.460 -0.203 0.000 1.219 114 Y HN -0.006 nan 8.280 nan 0.000 0.551 115 S N -0.741 115.084 115.700 0.208 0.000 2.675 115 S HA 0.543 5.013 4.470 -0.000 0.000 0.297 115 S C -1.442 173.385 174.600 0.378 0.000 1.035 115 S CA -0.984 57.410 58.200 0.323 0.000 0.852 115 S CB 0.679 63.977 63.200 0.164 0.000 1.051 115 S HN 0.216 nan 8.310 nan 0.000 0.451 116 Y N -0.805 119.646 120.300 0.251 0.000 2.605 116 Y HA 0.910 5.460 4.550 -0.000 0.000 0.343 116 Y C -0.451 175.510 175.900 0.101 0.000 1.036 116 Y CA -0.632 57.573 58.100 0.175 0.000 1.065 116 Y CB 1.717 40.279 38.460 0.170 0.000 1.288 116 Y HN 1.114 nan 8.280 nan 0.000 0.481 117 S N 0.675 116.546 115.700 0.286 0.000 2.389 117 S HA 0.266 4.736 4.470 -0.000 0.000 0.201 117 S C -0.573 174.147 174.600 0.199 0.000 1.422 117 S CA -0.438 57.852 58.200 0.150 0.000 1.216 117 S CB 0.335 63.588 63.200 0.087 0.000 1.130 117 S HN 1.036 nan 8.310 nan 0.000 0.465 118 T N 2.067 116.790 114.554 0.280 0.000 2.926 118 T HA 0.515 4.865 4.350 -0.000 0.000 0.307 118 T C -0.094 174.664 174.700 0.097 0.000 1.059 118 T CA 0.490 62.703 62.100 0.188 0.000 1.122 118 T CB 0.799 69.798 68.868 0.219 0.000 0.972 118 T HN 0.918 nan 8.240 nan 0.000 0.545 119 T N 1.590 116.174 114.554 0.049 0.000 3.047 119 T HA 0.614 4.964 4.350 -0.000 0.000 0.340 119 T C -1.686 173.005 174.700 -0.015 0.000 1.421 119 T CA -0.113 62.000 62.100 0.021 0.000 1.090 119 T CB 0.872 69.753 68.868 0.022 0.000 1.292 119 T HN 1.081 nan 8.240 nan 0.000 0.480 120 A N 2.518 125.319 122.820 -0.030 0.000 2.454 120 A HA 0.924 5.244 4.320 -0.000 0.000 0.302 120 A C -1.075 176.471 177.584 -0.062 0.000 1.079 120 A CA -0.712 51.287 52.037 -0.064 0.000 0.731 120 A CB 2.079 21.014 19.000 -0.109 0.000 1.299 120 A HN 1.354 nan 8.150 nan 0.000 0.413 121 V N 1.761 121.626 119.914 -0.081 0.000 2.638 121 V HA 0.749 4.869 4.120 -0.000 0.000 0.306 121 V C -1.302 174.701 176.094 -0.151 0.000 1.052 121 V CA -0.451 61.793 62.300 -0.093 0.000 0.885 121 V CB 1.505 33.287 31.823 -0.069 0.000 0.999 121 V HN 1.420 nan 8.190 nan 0.000 0.424 122 V N 6.523 126.316 119.914 -0.200 0.000 2.823 122 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 122 V C -0.062 175.890 176.094 -0.236 0.000 1.072 122 V CA 0.656 62.755 62.300 -0.335 0.000 0.937 122 V CB 2.601 34.038 31.823 -0.645 0.000 1.013 122 V HN 1.295 nan 8.190 nan 0.000 0.430 123 T N 2.417 116.839 114.554 -0.221 0.000 2.671 123 T HA 0.568 4.918 4.350 -0.000 0.000 0.300 123 T C -0.761 173.879 174.700 -0.101 0.000 1.238 123 T CA -0.940 61.083 62.100 -0.130 0.000 1.020 123 T CB 1.406 70.223 68.868 -0.084 0.000 1.503 123 T HN 0.625 nan 8.240 nan 0.000 0.497 124 N N 0.775 119.441 118.700 -0.056 0.000 2.502 124 N HA 0.753 5.493 4.740 -0.000 0.000 0.280 124 N C -2.531 172.972 175.510 -0.012 0.000 1.223 124 N CA -1.349 51.685 53.050 -0.026 0.000 0.966 124 N CB 0.266 38.743 38.487 -0.017 0.000 1.203 124 N HN 0.520 nan 8.380 nan 0.000 0.565 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.106 63.100 0.009 0.000 0.800 125 P CB 0.000 31.714 31.700 0.023 0.000 0.726