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 3bnv_1_H DATA FIRST_RESID 24 DATA SEQUENCE RVRAELLTCP ELNTSLAGTI IEIDKNYAKS ILITTSEXVA DDQGLIFDAF DATA SEQUENCE IFAAANYVAQ ASINKEFSVI IGSKCFFYAP LKLGDVLELE AHALFDETSK DATA SEQUENCE KRDVKVVGHV KEIKXFEGTI QVVSTDEHIF 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.297 176.300 -0.005 0.000 0.893 24 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 24 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 25 V N 1.696 121.605 119.914 -0.008 0.000 2.403 25 V HA 0.004 4.124 4.120 0.000 0.000 0.239 25 V C 1.894 177.980 176.094 -0.013 0.000 1.041 25 V CA 1.042 63.331 62.300 -0.017 0.000 1.051 25 V CB -0.172 31.636 31.823 -0.026 0.000 0.704 25 V HN 0.449 nan 8.190 nan 0.000 0.472 26 R N 0.820 121.319 120.500 -0.003 0.000 2.355 26 R HA 0.005 4.346 4.340 0.000 0.000 0.219 26 R C 1.935 178.234 176.300 -0.002 0.000 1.107 26 R CA 1.101 57.204 56.100 0.004 0.000 1.021 26 R CB -1.276 29.030 30.300 0.011 0.000 0.852 26 R HN 0.553 nan 8.270 nan 0.000 0.475 27 A N 0.465 123.282 122.820 -0.005 0.000 1.903 27 A HA -0.066 4.254 4.320 0.000 0.000 0.213 27 A C 1.862 179.439 177.584 -0.013 0.000 1.185 27 A CA 0.842 52.875 52.037 -0.007 0.000 0.628 27 A CB -0.038 18.959 19.000 -0.005 0.000 0.830 27 A HN 0.296 nan 8.150 nan 0.000 0.446 28 E N -1.118 119.072 120.200 -0.016 0.000 2.481 28 E HA 0.123 4.474 4.350 0.000 0.000 0.198 28 E C -0.614 175.967 176.600 -0.032 0.000 1.027 28 E CA -0.381 56.005 56.400 -0.023 0.000 0.900 28 E CB 0.154 29.842 29.700 -0.020 0.000 0.993 28 E HN 0.314 nan 8.360 nan 0.000 0.482 29 L N 2.105 123.311 121.223 -0.027 0.000 2.385 29 L HA 0.056 4.396 4.340 0.000 0.000 0.281 29 L C 0.428 177.281 176.870 -0.027 0.000 1.106 29 L CA 0.323 55.146 54.840 -0.028 0.000 0.856 29 L CB 0.976 43.029 42.059 -0.010 0.000 1.186 29 L HN 0.145 nan 8.230 nan 0.000 0.453 30 L N 2.831 124.027 121.223 -0.046 0.000 2.556 30 L HA 0.199 4.539 4.340 0.000 0.000 0.226 30 L C 0.959 177.792 176.870 -0.062 0.000 1.089 30 L CA 0.509 55.306 54.840 -0.072 0.000 0.864 30 L CB -0.418 41.574 42.059 -0.111 0.000 1.067 30 L HN 0.625 nan 8.230 nan 0.000 0.477 31 T N -2.703 111.838 114.554 -0.022 0.000 2.909 31 T HA 0.223 4.574 4.350 0.000 0.000 0.289 31 T C 0.743 175.491 174.700 0.080 0.000 1.005 31 T CA -0.562 61.548 62.100 0.016 0.000 1.084 31 T CB 0.841 69.734 68.868 0.041 0.000 0.975 31 T HN 0.131 nan 8.240 nan 0.000 0.509 32 C N 2.993 122.331 119.300 0.063 0.000 3.899 32 C HA -0.063 4.397 4.460 0.000 0.000 0.297 32 C C -0.774 174.238 174.990 0.036 0.000 1.371 32 C CA -0.644 58.405 59.018 0.051 0.000 2.088 32 C CB -2.559 25.215 27.740 0.058 0.000 1.346 32 C HN 0.778 nan 8.230 nan 0.000 0.658 33 P HA -0.084 nan 4.420 nan 0.000 0.221 33 P C 1.149 178.455 177.300 0.010 0.000 1.145 33 P CA 1.651 64.766 63.100 0.025 0.000 0.795 33 P CB 0.226 31.936 31.700 0.016 0.000 0.775 34 E N -1.607 118.593 120.200 -0.001 0.000 2.538 34 E HA 0.165 4.515 4.350 0.000 0.000 0.207 34 E C 0.330 176.904 176.600 -0.043 0.000 1.002 34 E CA -0.315 56.079 56.400 -0.010 0.000 0.952 34 E CB -0.423 29.282 29.700 0.008 0.000 1.031 34 E HN 0.085 nan 8.360 nan 0.000 0.476 35 L N 1.845 123.013 121.223 -0.092 0.000 2.525 35 L HA 0.004 4.345 4.340 0.000 0.000 0.278 35 L C 0.301 177.079 176.870 -0.153 0.000 1.218 35 L CA 0.210 54.946 54.840 -0.173 0.000 0.878 35 L CB 0.373 42.195 42.059 -0.395 0.000 1.127 35 L HN 0.147 nan 8.230 nan 0.000 0.492 36 N N 2.648 121.282 118.700 -0.110 0.000 2.400 36 N HA -0.062 4.678 4.740 0.000 0.000 0.278 36 N C 1.100 176.555 175.510 -0.092 0.000 1.247 36 N CA 0.337 53.345 53.050 -0.070 0.000 0.970 36 N CB 0.707 39.180 38.487 -0.023 0.000 1.312 36 N HN 0.655 nan 8.380 nan 0.000 0.488 37 T N -0.833 113.672 114.554 -0.081 0.000 3.163 37 T HA -0.012 4.339 4.350 0.000 0.000 0.260 37 T C 1.487 176.186 174.700 -0.001 0.000 1.156 37 T CA 0.452 62.522 62.100 -0.051 0.000 1.072 37 T CB -0.001 68.882 68.868 0.025 0.000 0.937 37 T HN 0.227 nan 8.240 nan 0.000 0.528 38 S N 0.924 116.620 115.700 -0.008 0.000 2.489 38 S HA 0.275 4.745 4.470 0.000 0.000 0.228 38 S C 1.497 176.092 174.600 -0.008 0.000 0.995 38 S CA 0.451 58.647 58.200 -0.007 0.000 0.934 38 S CB -0.211 62.980 63.200 -0.014 0.000 0.771 38 S HN 0.513 nan 8.310 nan 0.000 0.522 39 L N -0.758 120.480 121.223 0.025 0.000 2.749 39 L HA 0.417 4.757 4.340 0.000 0.000 0.242 39 L C 1.732 178.710 176.870 0.181 0.000 1.103 39 L CA 0.374 55.276 54.840 0.104 0.000 0.906 39 L CB 0.130 42.312 42.059 0.205 0.000 1.228 39 L HN 0.235 nan 8.230 nan 0.000 0.517 40 A N -0.231 122.632 122.820 0.072 0.000 2.508 40 A HA 0.634 4.954 4.320 0.000 0.000 0.250 40 A C 0.955 178.624 177.584 0.142 0.000 1.208 40 A CA 0.379 52.459 52.037 0.072 0.000 0.960 40 A CB 0.348 19.288 19.000 -0.101 0.000 1.099 40 A HN 0.334 nan 8.150 nan 0.000 0.542 41 G N -1.285 107.587 108.800 0.120 0.000 2.631 41 G HA2 0.149 4.109 3.960 0.000 0.000 0.504 41 G HA3 0.149 4.109 3.960 0.000 0.000 0.504 41 G C -0.470 174.569 174.900 0.232 0.000 1.306 41 G CA -0.364 44.825 45.100 0.149 0.000 0.897 41 G HN 0.801 nan 8.290 nan 0.000 0.520 42 T N 0.976 115.627 114.554 0.161 0.000 2.848 42 T HA 0.591 4.941 4.350 0.000 0.000 0.285 42 T C 0.372 175.088 174.700 0.026 0.000 0.995 42 T CA -0.627 61.562 62.100 0.149 0.000 0.970 42 T CB 1.406 70.320 68.868 0.077 0.000 0.976 42 T HN 0.668 nan 8.240 nan 0.000 0.441 43 I N 3.573 124.109 120.570 -0.056 0.000 2.529 43 I HA 0.211 4.381 4.170 0.000 0.000 0.284 43 I C 0.674 176.737 176.117 -0.090 0.000 1.082 43 I CA -0.336 60.854 61.300 -0.184 0.000 1.406 43 I CB 0.591 38.398 38.000 -0.321 0.000 1.405 43 I HN 0.640 nan 8.210 nan 0.000 0.548 44 I N 3.024 123.539 120.570 -0.092 0.000 4.456 44 I HA 0.232 4.402 4.170 0.000 0.000 0.329 44 I C 0.532 176.629 176.117 -0.032 0.000 1.313 44 I CA 0.518 61.792 61.300 -0.044 0.000 1.205 44 I CB 0.445 38.426 38.000 -0.032 0.000 1.179 44 I HN 0.695 nan 8.210 nan 0.000 0.419 45 E N 0.686 120.848 120.200 -0.062 0.000 2.378 45 E HA 0.508 4.858 4.350 0.000 0.000 0.283 45 E C -1.865 174.697 176.600 -0.063 0.000 0.979 45 E CA -0.353 56.042 56.400 -0.008 0.000 0.795 45 E CB 2.811 32.563 29.700 0.086 0.000 1.221 45 E HN -0.005 nan 8.360 nan 0.000 0.428 46 I N 2.458 123.035 120.570 0.012 0.000 2.913 46 I HA 0.497 4.667 4.170 0.000 0.000 0.302 46 I C -1.713 174.464 176.117 0.100 0.000 1.246 46 I CA -0.469 60.825 61.300 -0.010 0.000 1.010 46 I CB 2.103 40.065 38.000 -0.062 0.000 1.259 46 I HN 0.644 nan 8.210 nan 0.000 0.434 47 D N 3.592 124.069 120.400 0.128 0.000 2.725 47 D HA 0.195 4.835 4.640 0.000 0.000 0.292 47 D C -1.324 175.033 176.300 0.095 0.000 1.288 47 D CA -0.556 53.519 54.000 0.124 0.000 0.784 47 D CB 1.826 42.726 40.800 0.166 0.000 1.308 47 D HN 0.122 nan 8.370 nan 0.000 0.429 48 K N 1.438 121.878 120.400 0.068 0.000 2.466 48 K HA 0.018 4.338 4.320 0.000 0.000 0.278 48 K C -0.092 176.560 176.600 0.086 0.000 1.048 48 K CA 0.572 56.890 56.287 0.052 0.000 1.088 48 K CB -0.422 32.105 32.500 0.045 0.000 0.884 48 K HN 0.455 nan 8.250 nan 0.000 0.478 49 N N 1.563 120.295 118.700 0.054 0.000 2.753 49 N HA -0.306 4.434 4.740 0.000 0.000 0.251 49 N C -0.955 174.633 175.510 0.131 0.000 1.097 49 N CA 1.145 54.239 53.050 0.074 0.000 0.786 49 N CB -1.593 36.955 38.487 0.103 0.000 1.137 49 N HN 0.703 nan 8.380 nan 0.000 0.566 50 Y N -0.662 119.601 120.300 -0.062 0.000 2.513 50 Y HA 0.680 5.230 4.550 0.000 0.000 0.340 50 Y C -1.393 174.422 175.900 -0.141 0.000 1.055 50 Y CA -0.238 57.782 58.100 -0.134 0.000 1.020 50 Y CB 1.605 39.999 38.460 -0.111 0.000 1.301 50 Y HN 0.165 nan 8.280 nan 0.000 0.453 51 A N 5.208 127.342 122.820 -1.142 0.000 2.604 51 A HA 0.685 5.005 4.320 0.000 0.000 0.295 51 A C -2.095 174.893 177.584 -0.993 0.000 1.067 51 A CA -0.974 50.517 52.037 -0.911 0.000 0.683 51 A CB 2.054 20.772 19.000 -0.470 0.000 1.281 51 A HN 0.660 nan 8.150 nan 0.000 0.407 52 K N 0.594 120.628 120.400 -0.610 0.000 2.427 52 K HA 0.750 5.070 4.320 0.000 0.000 0.252 52 K C -0.599 175.871 176.600 -0.217 0.000 0.931 52 K CA -0.055 56.025 56.287 -0.345 0.000 0.793 52 K CB 1.829 34.233 32.500 -0.159 0.000 1.211 52 K HN 1.168 nan 8.250 nan 0.000 0.426 53 S N 3.365 118.975 115.700 -0.149 0.000 2.651 53 S HA 0.706 5.176 4.470 0.000 0.000 0.279 53 S C -0.644 173.935 174.600 -0.036 0.000 1.148 53 S CA -0.982 57.153 58.200 -0.108 0.000 0.837 53 S CB 1.015 64.127 63.200 -0.147 0.000 1.138 53 S HN 0.619 nan 8.310 nan 0.000 0.478 54 I N -0.743 119.822 120.570 -0.008 0.000 2.647 54 I HA 0.784 4.954 4.170 0.000 0.000 0.295 54 I C -1.795 174.341 176.117 0.031 0.000 1.078 54 I CA -1.234 60.076 61.300 0.017 0.000 1.048 54 I CB 1.843 39.855 38.000 0.020 0.000 1.239 54 I HN 0.615 nan 8.210 nan 0.000 0.421 55 L N 6.884 128.127 121.223 0.033 0.000 2.316 55 L HA 0.574 4.914 4.340 0.000 0.000 0.280 55 L C -0.826 176.060 176.870 0.027 0.000 1.006 55 L CA -0.293 54.569 54.840 0.037 0.000 0.836 55 L CB 1.240 43.323 42.059 0.041 0.000 1.221 55 L HN 0.571 nan 8.230 nan 0.000 0.418 56 I N 4.752 125.332 120.570 0.017 0.000 2.322 56 I HA 0.175 4.346 4.170 0.000 0.000 0.292 56 I C 0.505 176.613 176.117 -0.014 0.000 1.060 56 I CA -0.415 60.889 61.300 0.006 0.000 1.309 56 I CB 1.062 39.063 38.000 0.003 0.000 1.415 56 I HN 0.681 nan 8.210 nan 0.000 0.492 57 T N 2.327 116.873 114.554 -0.013 0.000 2.916 57 T HA 0.288 4.638 4.350 0.000 0.000 0.303 57 T C 0.271 174.935 174.700 -0.060 0.000 1.025 57 T CA -0.675 61.400 62.100 -0.041 0.000 1.142 57 T CB 0.829 69.688 68.868 -0.014 0.000 0.947 57 T HN 0.713 nan 8.240 nan 0.000 0.544 58 T N -1.387 113.101 114.554 -0.110 0.000 2.907 58 T HA 0.502 4.852 4.350 0.000 0.000 0.290 58 T C 1.386 176.017 174.700 -0.115 0.000 1.066 58 T CA -0.323 61.716 62.100 -0.100 0.000 1.012 58 T CB 1.456 70.262 68.868 -0.104 0.000 1.184 58 T HN 0.700 nan 8.240 nan 0.000 0.522 59 S N -0.792 114.859 115.700 -0.081 0.000 2.500 59 S HA 0.001 4.471 4.470 0.000 0.000 0.239 59 S C 0.571 175.116 174.600 -0.091 0.000 0.989 59 S CA 0.372 58.530 58.200 -0.069 0.000 0.951 59 S CB -0.669 62.505 63.200 -0.044 0.000 0.759 59 S HN 0.790 nan 8.310 nan 0.000 0.523 63 A N 1.705 124.583 122.820 0.098 0.000 2.044 63 A HA 0.595 4.915 4.320 0.000 0.000 0.213 63 A C 0.585 178.188 177.584 0.033 0.000 1.169 63 A CA 1.681 53.767 52.037 0.081 0.000 0.724 63 A CB -0.406 18.720 19.000 0.210 0.000 0.840 63 A HN 1.525 nan 8.150 nan 0.000 0.463 64 D N -2.116 118.305 120.400 0.035 0.000 2.752 64 D HA 0.257 4.897 4.640 0.000 0.000 0.313 64 D C -1.104 175.204 176.300 0.014 0.000 1.225 64 D CA -0.045 53.967 54.000 0.021 0.000 0.976 64 D CB -0.138 40.679 40.800 0.029 0.000 1.443 64 D HN -0.043 nan 8.370 nan 0.000 0.515 65 D N -0.912 119.494 120.400 0.010 0.000 2.325 65 D HA 0.007 4.647 4.640 0.000 0.000 0.234 65 D C 0.692 176.998 176.300 0.011 0.000 1.122 65 D CA 0.182 54.186 54.000 0.007 0.000 0.850 65 D CB 0.063 40.864 40.800 0.003 0.000 0.921 65 D HN 0.199 nan 8.370 nan 0.000 0.513 66 Q N -0.373 119.438 119.800 0.017 0.000 2.247 66 Q HA 0.256 4.596 4.340 0.000 0.000 0.211 66 Q C 1.327 177.341 176.000 0.023 0.000 0.861 66 Q CA 0.513 56.328 55.803 0.020 0.000 0.949 66 Q CB 1.034 29.786 28.738 0.024 0.000 1.115 66 Q HN 0.461 nan 8.270 nan 0.000 0.507 67 G N 1.407 110.220 108.800 0.023 0.000 2.157 67 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 67 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 67 G C -0.119 174.804 174.900 0.038 0.000 0.982 67 G CA 0.185 45.300 45.100 0.024 0.000 0.650 67 G HN 0.292 nan 8.290 nan 0.000 0.527 68 L N 2.167 123.419 121.223 0.049 0.000 2.462 68 L HA 0.520 4.861 4.340 0.000 0.000 0.272 68 L C 0.436 177.363 176.870 0.095 0.000 1.166 68 L CA -0.547 54.335 54.840 0.069 0.000 0.880 68 L CB 0.224 42.326 42.059 0.072 0.000 1.142 68 L HN 0.125 nan 8.230 nan 0.000 0.473 69 I N 6.182 126.816 120.570 0.106 0.000 2.342 69 I HA 0.105 4.275 4.170 0.000 0.000 0.291 69 I C 0.199 176.456 176.117 0.233 0.000 1.010 69 I CA -0.340 61.048 61.300 0.148 0.000 1.308 69 I CB 0.398 38.467 38.000 0.115 0.000 1.400 69 I HN 0.552 nan 8.210 nan 0.000 0.488 70 F N 5.857 125.898 119.950 0.152 0.000 2.602 70 F HA -0.060 4.467 4.527 0.000 0.000 0.385 70 F C 1.509 177.390 175.800 0.136 0.000 1.063 70 F CA 0.015 58.103 58.000 0.148 0.000 1.233 70 F CB 0.589 39.730 39.000 0.235 0.000 1.067 70 F HN 0.545 nan 8.300 nan 0.000 0.564 71 D N 4.315 124.458 120.400 -0.428 0.000 2.263 71 D HA -0.173 4.467 4.640 0.000 0.000 0.208 71 D C 2.070 178.199 176.300 -0.285 0.000 0.971 71 D CA 1.229 55.001 54.000 -0.379 0.000 0.867 71 D CB -0.245 40.126 40.800 -0.715 0.000 0.929 71 D HN 0.640 nan 8.370 nan 0.000 0.492 72 A N 0.352 122.867 122.820 -0.509 0.000 2.019 72 A HA -0.135 4.186 4.320 0.000 0.000 0.219 72 A C 1.824 179.361 177.584 -0.078 0.000 1.164 72 A CA 0.714 52.591 52.037 -0.268 0.000 0.644 72 A CB -0.812 17.981 19.000 -0.345 0.000 0.805 72 A HN 0.109 nan 8.150 nan 0.000 0.449 73 F N -0.341 119.667 119.950 0.097 0.000 2.325 73 F HA -0.052 4.475 4.527 0.000 0.000 0.299 73 F C 2.001 177.830 175.800 0.048 0.000 1.090 73 F CA 1.143 59.201 58.000 0.098 0.000 1.392 73 F CB -0.333 38.728 39.000 0.102 0.000 1.053 73 F HN 0.398 nan 8.300 nan 0.000 0.521 74 I N -1.608 119.079 120.570 0.195 0.000 2.406 74 I HA -0.170 4.000 4.170 0.000 0.000 0.249 74 I C 2.242 178.274 176.117 -0.141 0.000 1.122 74 I CA 1.351 62.661 61.300 0.017 0.000 1.431 74 I CB -0.804 37.215 38.000 0.032 0.000 1.087 74 I HN 0.061 nan 8.210 nan 0.000 0.424 75 F N 1.887 121.792 119.950 -0.075 0.000 2.095 75 F HA -0.207 4.320 4.527 0.000 0.000 0.298 75 F C 2.477 178.231 175.800 -0.078 0.000 1.104 75 F CA 2.157 60.108 58.000 -0.082 0.000 1.232 75 F CB -0.591 38.454 39.000 0.074 0.000 0.987 75 F HN 0.191 nan 8.300 nan 0.000 0.475 76 A N 0.526 123.388 122.820 0.070 0.000 1.884 76 A HA -0.258 4.062 4.320 0.000 0.000 0.219 76 A C 2.405 179.955 177.584 -0.056 0.000 1.197 76 A CA 2.431 54.470 52.037 0.004 0.000 0.637 76 A CB -1.716 17.327 19.000 0.071 0.000 0.827 76 A HN 0.562 nan 8.150 nan 0.000 0.450 77 A N -0.485 122.314 122.820 -0.034 0.000 1.902 77 A HA 0.139 4.459 4.320 0.000 0.000 0.217 77 A C 2.528 180.040 177.584 -0.120 0.000 1.181 77 A CA 2.324 54.350 52.037 -0.019 0.000 0.623 77 A CB -1.060 17.923 19.000 -0.028 0.000 0.818 77 A HN 1.193 nan 8.150 nan 0.000 0.443 78 A N 0.055 122.695 122.820 -0.300 0.000 1.930 78 A HA -0.198 4.122 4.320 0.000 0.000 0.217 78 A C 2.004 179.410 177.584 -0.297 0.000 1.175 78 A CA 1.961 53.814 52.037 -0.306 0.000 0.627 78 A CB -0.693 18.062 19.000 -0.409 0.000 0.815 78 A HN 0.567 nan 8.150 nan 0.000 0.443 79 N N -0.891 117.542 118.700 -0.444 0.000 2.036 79 N HA -0.230 4.510 4.740 0.000 0.000 0.195 79 N C 1.597 177.061 175.510 -0.077 0.000 1.037 79 N CA 2.219 55.068 53.050 -0.335 0.000 0.855 79 N CB -0.618 37.670 38.487 -0.331 0.000 1.033 79 N HN 0.678 nan 8.380 nan 0.000 0.423 80 Y N -0.095 120.102 120.300 -0.171 0.000 2.163 80 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 80 Y C 2.413 178.245 175.900 -0.115 0.000 1.136 80 Y CA 1.133 59.166 58.100 -0.111 0.000 1.147 80 Y CB -0.254 38.157 38.460 -0.081 0.000 0.987 80 Y HN -0.039 nan 8.280 nan 0.000 0.509 81 V N 0.496 120.301 119.914 -0.181 0.000 2.515 81 V HA -0.230 3.890 4.120 0.000 0.000 0.250 81 V C 2.316 178.276 176.094 -0.223 0.000 1.058 81 V CA 1.719 63.841 62.300 -0.298 0.000 1.064 81 V CB -0.792 30.890 31.823 -0.237 0.000 0.675 81 V HN 0.570 nan 8.190 nan 0.000 0.461 82 A N -1.232 121.499 122.820 -0.148 0.000 1.898 82 A HA -0.250 4.070 4.320 0.000 0.000 0.216 82 A C 2.110 179.635 177.584 -0.098 0.000 1.181 82 A CA 1.874 53.845 52.037 -0.110 0.000 0.620 82 A CB -0.504 18.445 19.000 -0.086 0.000 0.819 82 A HN 0.635 nan 8.150 nan 0.000 0.442 83 Q N -0.886 118.867 119.800 -0.079 0.000 2.167 83 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 83 Q C 2.346 178.294 176.000 -0.088 0.000 0.970 83 Q CA 1.108 56.880 55.803 -0.051 0.000 0.855 83 Q CB -0.302 28.442 28.738 0.010 0.000 0.911 83 Q HN 0.694 nan 8.270 nan 0.000 0.438 84 A N 0.927 123.647 122.820 -0.166 0.000 2.015 84 A HA -0.164 4.156 4.320 0.000 0.000 0.219 84 A C 2.204 179.682 177.584 -0.175 0.000 1.163 84 A CA 1.612 53.522 52.037 -0.212 0.000 0.646 84 A CB -0.461 18.315 19.000 -0.374 0.000 0.806 84 A HN 0.446 nan 8.150 nan 0.000 0.448 85 S N 0.241 115.837 115.700 -0.173 0.000 2.447 85 S HA -0.092 4.379 4.470 0.000 0.000 0.233 85 S C 1.752 176.305 174.600 -0.079 0.000 1.006 85 S CA 1.180 59.295 58.200 -0.142 0.000 0.957 85 S CB -0.695 62.422 63.200 -0.139 0.000 0.773 85 S HN 0.874 nan 8.310 nan 0.000 0.507 86 I N -1.825 118.701 120.570 -0.073 0.000 3.339 86 I HA 0.330 4.500 4.170 0.000 0.000 0.285 86 I C 0.795 176.877 176.117 -0.058 0.000 1.201 86 I CA 0.335 61.602 61.300 -0.055 0.000 1.434 86 I CB -0.645 37.327 38.000 -0.046 0.000 1.152 86 I HN 0.329 nan 8.210 nan 0.000 0.443 87 N N 2.062 120.723 118.700 -0.066 0.000 2.740 87 N HA -0.131 4.609 4.740 0.000 0.000 0.248 87 N C -0.877 174.591 175.510 -0.070 0.000 1.062 87 N CA 0.152 53.161 53.050 -0.067 0.000 0.704 87 N CB -0.199 38.249 38.487 -0.065 0.000 0.968 87 N HN 0.308 nan 8.380 nan 0.000 0.547 88 K N 1.078 121.436 120.400 -0.070 0.000 2.110 88 K HA 0.123 4.443 4.320 0.000 0.000 0.263 88 K C 1.051 177.562 176.600 -0.148 0.000 0.975 88 K CA -0.394 55.840 56.287 -0.089 0.000 0.895 88 K CB 1.400 33.869 32.500 -0.052 0.000 1.060 88 K HN 0.285 nan 8.250 nan 0.000 0.448 89 E N 1.236 121.270 120.200 -0.276 0.000 2.110 89 E HA -0.105 4.245 4.350 0.000 0.000 0.193 89 E C -0.573 175.676 176.600 -0.585 0.000 0.988 89 E CA 1.213 57.301 56.400 -0.519 0.000 0.804 89 E CB 0.176 29.352 29.700 -0.873 0.000 0.745 89 E HN 0.356 nan 8.360 nan 0.000 0.458 90 F N 0.843 120.777 119.950 -0.027 0.000 2.366 90 F HA 0.347 4.874 4.527 0.000 0.000 0.366 90 F C -0.472 175.276 175.800 -0.087 0.000 1.096 90 F CA -0.804 57.154 58.000 -0.070 0.000 1.060 90 F CB 1.674 40.616 39.000 -0.097 0.000 1.282 90 F HN -0.132 nan 8.300 nan 0.000 0.450 91 S N 1.506 117.238 115.700 0.054 0.000 2.579 91 S HA 0.965 5.435 4.470 0.000 0.000 0.272 91 S C -0.881 173.717 174.600 -0.003 0.000 1.141 91 S CA -0.804 57.405 58.200 0.016 0.000 0.843 91 S CB 2.073 65.273 63.200 0.000 0.000 1.122 91 S HN 0.730 nan 8.310 nan 0.000 0.468 92 V N -1.661 118.250 119.914 -0.004 0.000 3.181 92 V HA 0.805 4.925 4.120 0.000 0.000 0.308 92 V C -1.343 174.757 176.094 0.010 0.000 1.214 92 V CA -1.183 61.117 62.300 0.000 0.000 1.053 92 V CB 1.091 32.909 31.823 -0.008 0.000 1.069 92 V HN 0.883 nan 8.190 nan 0.000 0.441 93 I N 1.348 121.931 120.570 0.023 0.000 2.428 93 I HA 0.528 4.698 4.170 0.000 0.000 0.296 93 I C 0.776 176.919 176.117 0.042 0.000 0.985 93 I CA -0.060 61.261 61.300 0.035 0.000 1.260 93 I CB 1.682 39.715 38.000 0.055 0.000 1.389 93 I HN 0.827 nan 8.210 nan 0.000 0.484 94 I N 1.396 121.989 120.570 0.038 0.000 4.227 94 I HA 0.696 4.866 4.170 0.000 0.000 0.334 94 I C 0.567 176.707 176.117 0.038 0.000 1.341 94 I CA -0.080 61.239 61.300 0.033 0.000 1.123 94 I CB 0.409 38.421 38.000 0.019 0.000 1.097 94 I HN 0.515 nan 8.210 nan 0.000 0.399 95 G N 0.647 109.479 108.800 0.054 0.000 2.616 95 G HA2 0.583 4.543 3.960 0.000 0.000 0.294 95 G HA3 0.583 4.543 3.960 0.000 0.000 0.294 95 G C -1.369 173.581 174.900 0.084 0.000 1.489 95 G CA -0.001 45.132 45.100 0.055 0.000 0.836 95 G HN 0.321 nan 8.290 nan 0.000 0.527 96 S N 0.149 115.903 115.700 0.090 0.000 2.550 96 S HA 0.817 5.287 4.470 0.000 0.000 0.270 96 S C -1.516 173.105 174.600 0.036 0.000 1.145 96 S CA -1.017 57.253 58.200 0.117 0.000 0.852 96 S CB 2.742 66.139 63.200 0.328 0.000 1.119 96 S HN 0.605 nan 8.310 nan 0.000 0.465 97 K N 1.371 121.759 120.400 -0.021 0.000 2.604 97 K HA 0.549 4.870 4.320 0.000 0.000 0.247 97 K C -1.602 174.821 176.600 -0.295 0.000 0.956 97 K CA -0.272 55.916 56.287 -0.164 0.000 0.896 97 K CB 1.035 33.430 32.500 -0.175 0.000 1.131 97 K HN 0.915 nan 8.250 nan 0.000 0.440 98 C N 3.361 122.449 119.300 -0.353 0.000 2.561 98 C HA 0.647 5.107 4.460 0.000 0.000 0.319 98 C C -0.656 173.861 174.990 -0.789 0.000 1.198 98 C CA -0.905 57.809 59.018 -0.508 0.000 1.665 98 C CB 0.302 27.936 27.740 -0.176 0.000 2.258 98 C HN 0.644 nan 8.230 nan 0.000 0.493 99 F N 1.409 120.952 119.950 -0.679 0.000 2.467 99 F HA 0.577 5.104 4.527 0.000 0.000 0.336 99 F C -0.357 174.856 175.800 -0.979 0.000 1.123 99 F CA -0.737 56.832 58.000 -0.719 0.000 0.964 99 F CB 0.775 39.236 39.000 -0.899 0.000 1.136 99 F HN 0.400 nan 8.300 nan 0.000 0.447 100 F N 3.703 123.528 119.950 -0.210 0.000 2.308 100 F HA 0.316 4.844 4.527 0.000 0.000 0.370 100 F C 0.278 176.001 175.800 -0.128 0.000 1.100 100 F CA -0.908 57.051 58.000 -0.068 0.000 1.108 100 F CB 0.183 39.218 39.000 0.059 0.000 1.293 100 F HN 0.469 nan 8.300 nan 0.000 0.478 101 Y N 1.657 122.090 120.300 0.221 0.000 2.395 101 Y HA 0.336 4.886 4.550 0.000 0.000 0.293 101 Y C 1.229 177.207 175.900 0.129 0.000 1.123 101 Y CA 0.263 58.440 58.100 0.129 0.000 1.227 101 Y CB -0.004 38.481 38.460 0.042 0.000 1.012 101 Y HN 0.477 nan 8.280 nan 0.000 0.552 102 A N 0.199 123.188 122.820 0.282 0.000 2.566 102 A HA 0.565 4.885 4.320 0.000 0.000 0.297 102 A C -2.739 174.960 177.584 0.192 0.000 1.059 102 A CA -1.404 50.753 52.037 0.200 0.000 0.691 102 A CB 0.523 19.624 19.000 0.169 0.000 1.282 102 A HN -0.082 nan 8.150 nan 0.000 0.401 103 P HA 0.484 nan 4.420 nan 0.000 0.274 103 P C -0.662 176.709 177.300 0.119 0.000 1.231 103 P CA -0.333 62.841 63.100 0.124 0.000 0.790 103 P CB 0.538 32.286 31.700 0.082 0.000 0.951 104 L N 1.889 123.183 121.223 0.119 0.000 2.436 104 L HA 0.306 4.646 4.340 0.000 0.000 0.265 104 L C 0.951 177.868 176.870 0.080 0.000 1.168 104 L CA 0.375 55.275 54.840 0.100 0.000 0.815 104 L CB -0.194 41.926 42.059 0.101 0.000 1.109 104 L HN 0.439 nan 8.230 nan 0.000 0.462 105 K N 1.515 121.954 120.400 0.065 0.000 2.259 105 K HA 0.458 4.778 4.320 0.000 0.000 0.249 105 K C -1.026 175.597 176.600 0.038 0.000 0.942 105 K CA -1.070 55.247 56.287 0.051 0.000 0.816 105 K CB 1.506 34.033 32.500 0.046 0.000 1.155 105 K HN 0.402 nan 8.250 nan 0.000 0.428 106 L N 3.283 124.522 121.223 0.027 0.000 2.559 106 L HA 0.160 4.501 4.340 0.000 0.000 0.274 106 L C 0.842 177.719 176.870 0.013 0.000 1.205 106 L CA 2.223 57.070 54.840 0.012 0.000 0.907 106 L CB 0.180 42.240 42.059 0.003 0.000 1.153 106 L HN 0.970 nan 8.230 nan 0.000 0.490 107 G N 2.565 111.371 108.800 0.009 0.000 2.238 107 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 107 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 107 G C 0.113 175.025 174.900 0.020 0.000 0.996 107 G CA 0.035 45.142 45.100 0.012 0.000 0.632 107 G HN 0.666 nan 8.290 nan 0.000 0.503 108 D N 0.467 120.883 120.400 0.028 0.000 2.372 108 D HA 0.440 5.080 4.640 0.000 0.000 0.243 108 D C 0.446 176.767 176.300 0.035 0.000 1.121 108 D CA 0.455 54.477 54.000 0.038 0.000 0.898 108 D CB 2.073 42.904 40.800 0.052 0.000 1.202 108 D HN 0.699 nan 8.370 nan 0.000 0.428 109 V N 3.326 123.265 119.914 0.040 0.000 2.417 109 V HA 0.430 4.550 4.120 0.000 0.000 0.291 109 V C -0.971 175.157 176.094 0.056 0.000 1.024 109 V CA -0.857 61.468 62.300 0.040 0.000 0.861 109 V CB 1.421 33.264 31.823 0.032 0.000 0.985 109 V HN 0.344 nan 8.190 nan 0.000 0.436 110 L N 5.594 126.850 121.223 0.056 0.000 2.292 110 L HA 0.576 4.916 4.340 0.000 0.000 0.284 110 L C 0.015 176.924 176.870 0.066 0.000 1.065 110 L CA 0.383 55.264 54.840 0.069 0.000 0.806 110 L CB 1.286 43.377 42.059 0.053 0.000 1.175 110 L HN 0.915 nan 8.230 nan 0.000 0.431 111 E N 4.597 124.855 120.200 0.097 0.000 2.113 111 E HA 0.489 4.839 4.350 0.000 0.000 0.273 111 E C -1.625 175.042 176.600 0.113 0.000 0.924 111 E CA -0.652 55.803 56.400 0.092 0.000 0.764 111 E CB 0.837 30.598 29.700 0.101 0.000 1.104 111 E HN 0.599 nan 8.360 nan 0.000 0.406 112 L N 3.749 125.005 121.223 0.055 0.000 2.329 112 L HA 0.466 4.806 4.340 0.000 0.000 0.279 112 L C -0.130 176.743 176.870 0.005 0.000 1.014 112 L CA -0.442 54.426 54.840 0.048 0.000 0.814 112 L CB 1.784 43.836 42.059 -0.013 0.000 1.257 112 L HN 0.520 nan 8.230 nan 0.000 0.424 113 E N 1.484 121.710 120.200 0.043 0.000 2.238 113 E HA 0.803 5.153 4.350 0.000 0.000 0.267 113 E C -1.153 175.401 176.600 -0.077 0.000 0.887 113 E CA -0.969 55.401 56.400 -0.050 0.000 0.769 113 E CB 2.468 32.235 29.700 0.111 0.000 1.187 113 E HN 0.643 nan 8.360 nan 0.000 0.416 114 A N 3.342 125.988 122.820 -0.291 0.000 2.356 114 A HA 0.532 4.853 4.320 0.000 0.000 0.310 114 A C -1.250 176.158 177.584 -0.293 0.000 1.075 114 A CA -0.661 51.260 52.037 -0.194 0.000 0.746 114 A CB 0.893 19.782 19.000 -0.185 0.000 1.221 114 A HN 0.631 nan 8.150 nan 0.000 0.443 115 H N 1.433 120.538 119.070 0.060 0.000 2.589 115 H HA 0.554 5.110 4.556 0.000 0.000 0.335 115 H C -0.105 175.263 175.328 0.067 0.000 1.019 115 H CA -0.234 55.880 56.048 0.110 0.000 1.213 115 H CB 1.998 31.841 29.762 0.134 0.000 1.472 115 H HN 0.846 nan 8.280 nan 0.000 0.508 116 A N 4.709 127.622 122.820 0.154 0.000 2.328 116 A HA 0.386 4.706 4.320 0.000 0.000 0.284 116 A C 0.319 177.975 177.584 0.120 0.000 1.160 116 A CA -0.654 51.439 52.037 0.094 0.000 0.818 116 A CB 0.274 19.297 19.000 0.037 0.000 1.087 116 A HN 0.645 nan 8.150 nan 0.000 0.504 117 L N 2.350 123.632 121.223 0.099 0.000 2.410 117 L HA 0.175 4.515 4.340 0.000 0.000 0.273 117 L C 0.302 177.248 176.870 0.127 0.000 1.152 117 L CA -0.324 54.589 54.840 0.121 0.000 0.855 117 L CB 0.195 42.311 42.059 0.094 0.000 1.129 117 L HN 0.748 nan 8.230 nan 0.000 0.463 118 F N 3.909 123.879 119.950 0.034 0.000 2.623 118 F HA 0.068 4.595 4.527 0.000 0.000 0.383 118 F C 0.222 176.034 175.800 0.021 0.000 1.077 118 F CA 0.701 58.717 58.000 0.027 0.000 1.268 118 F CB 0.196 39.209 39.000 0.022 0.000 1.053 118 F HN 0.511 nan 8.300 nan 0.000 0.571 119 D N 4.720 124.814 120.400 -0.510 0.000 2.426 119 D HA 0.096 4.736 4.640 0.000 0.000 0.188 119 D C -0.537 175.546 176.300 -0.362 0.000 1.205 119 D CA -0.328 53.510 54.000 -0.269 0.000 0.792 119 D CB 0.686 41.438 40.800 -0.080 0.000 2.247 119 D HN 0.688 nan 8.370 nan 0.000 0.511 120 E N 0.651 120.680 120.200 -0.285 0.000 2.485 120 E HA 0.052 4.402 4.350 0.000 0.000 0.213 120 E C 1.246 177.790 176.600 -0.092 0.000 0.923 120 E CA 0.422 56.699 56.400 -0.206 0.000 1.054 120 E CB 0.784 30.364 29.700 -0.201 0.000 1.077 120 E HN 0.516 nan 8.360 nan 0.000 0.509 121 T N -1.628 112.893 114.554 -0.055 0.000 3.129 121 T HA 0.127 4.477 4.350 0.000 0.000 0.251 121 T C 0.634 175.321 174.700 -0.022 0.000 1.117 121 T CA -0.192 61.894 62.100 -0.023 0.000 1.034 121 T CB 0.452 69.321 68.868 0.001 0.000 0.968 121 T HN -0.102 nan 8.240 nan 0.000 0.526 122 S N -0.565 115.114 115.700 -0.035 0.000 2.547 122 S HA 0.529 4.999 4.470 0.000 0.000 0.281 122 S C 0.199 174.783 174.600 -0.028 0.000 1.118 122 S CA -0.836 57.350 58.200 -0.023 0.000 0.947 122 S CB 1.705 64.897 63.200 -0.014 0.000 1.053 122 S HN 0.101 nan 8.310 nan 0.000 0.482 123 K N 1.783 122.173 120.400 -0.017 0.000 2.288 123 K HA 0.136 4.456 4.320 0.000 0.000 0.201 123 K C 0.668 177.260 176.600 -0.013 0.000 1.048 123 K CA 0.703 56.981 56.287 -0.015 0.000 0.956 123 K CB 0.118 32.613 32.500 -0.009 0.000 0.746 123 K HN 0.325 nan 8.250 nan 0.000 0.461 124 K N 1.694 122.088 120.400 -0.010 0.000 2.227 124 K HA 0.158 4.478 4.320 0.000 0.000 0.280 124 K C -0.787 175.808 176.600 -0.007 0.000 1.041 124 K CA -0.323 55.961 56.287 -0.005 0.000 0.905 124 K CB 0.631 33.131 32.500 0.000 0.000 1.068 124 K HN -0.122 nan 8.250 nan 0.000 0.470 125 R N 2.936 123.432 120.500 -0.006 0.000 2.628 125 R HA 0.320 4.660 4.340 0.000 0.000 0.288 125 R C -1.083 175.221 176.300 0.006 0.000 0.980 125 R CA -0.826 55.271 56.100 -0.006 0.000 0.891 125 R CB 1.522 31.812 30.300 -0.017 0.000 1.188 125 R HN 0.661 nan 8.270 nan 0.000 0.450 126 D N 1.785 122.195 120.400 0.016 0.000 2.198 126 D HA 0.335 4.976 4.640 0.000 0.000 0.245 126 D C -0.392 175.927 176.300 0.032 0.000 1.079 126 D CA -0.323 53.691 54.000 0.023 0.000 0.854 126 D CB 2.441 43.259 40.800 0.029 0.000 1.148 126 D HN 0.028 nan 8.370 nan 0.000 0.456 127 V N 3.024 122.955 119.914 0.027 0.000 2.448 127 V HA 0.247 4.367 4.120 0.000 0.000 0.295 127 V C 0.300 176.422 176.094 0.048 0.000 1.025 127 V CA -0.877 61.444 62.300 0.035 0.000 0.859 127 V CB 2.026 33.852 31.823 0.005 0.000 0.988 127 V HN 0.251 nan 8.190 nan 0.000 0.431 128 K N 3.438 123.888 120.400 0.084 0.000 2.262 128 K HA 0.601 4.921 4.320 0.000 0.000 0.282 128 K C -0.971 175.696 176.600 0.110 0.000 1.066 128 K CA -0.303 56.039 56.287 0.092 0.000 0.901 128 K CB 1.648 34.217 32.500 0.115 0.000 1.089 128 K HN 0.469 nan 8.250 nan 0.000 0.476 129 V N 3.764 123.730 119.914 0.087 0.000 2.513 129 V HA 0.406 4.526 4.120 0.000 0.000 0.299 129 V C -0.518 175.665 176.094 0.148 0.000 1.035 129 V CA -0.897 61.484 62.300 0.135 0.000 0.889 129 V CB 1.809 33.749 31.823 0.196 0.000 0.988 129 V HN 0.501 nan 8.190 nan 0.000 0.440 130 V N 3.568 123.593 119.914 0.186 0.000 2.789 130 V HA 0.988 5.108 4.120 0.000 0.000 0.311 130 V C 0.002 176.228 176.094 0.220 0.000 1.073 130 V CA 0.166 62.565 62.300 0.163 0.000 0.921 130 V CB 1.974 33.873 31.823 0.127 0.000 1.009 130 V HN 1.015 nan 8.190 nan 0.000 0.426 131 G N 3.733 112.666 108.800 0.222 0.000 2.495 131 G HA2 0.727 4.687 3.960 0.000 0.000 0.318 131 G HA3 0.727 4.687 3.960 0.000 0.000 0.318 131 G C -1.683 173.207 174.900 -0.016 0.000 1.257 131 G CA -0.519 44.684 45.100 0.172 0.000 0.962 131 G HN 0.922 nan 8.290 nan 0.000 0.483 132 H N -0.569 118.581 119.070 0.134 0.000 2.690 132 H HA 0.578 5.134 4.556 0.000 0.000 0.368 132 H C -0.733 174.649 175.328 0.090 0.000 1.150 132 H CA -0.603 55.510 56.048 0.108 0.000 1.174 132 H CB 2.699 32.510 29.762 0.082 0.000 1.684 132 H HN 0.352 nan 8.280 nan 0.000 0.538 133 V N 4.399 124.441 119.914 0.213 0.000 2.350 133 V HA 0.198 4.318 4.120 0.000 0.000 0.285 133 V C 0.245 176.418 176.094 0.132 0.000 1.014 133 V CA -0.558 61.828 62.300 0.144 0.000 0.831 133 V CB 0.476 32.368 31.823 0.114 0.000 1.000 133 V HN 0.854 nan 8.190 nan 0.000 0.433 134 K N 3.469 123.930 120.400 0.102 0.000 1.699 134 K HA -0.313 4.007 4.320 0.000 0.000 0.127 134 K C 0.870 177.512 176.600 0.070 0.000 1.157 134 K CA 2.075 58.402 56.287 0.067 0.000 0.341 134 K CB -0.557 31.975 32.500 0.053 0.000 0.645 134 K HN 0.831 nan 8.250 nan 0.000 0.848 135 E N 1.358 121.595 120.200 0.062 0.000 2.465 135 E HA 0.280 4.630 4.350 0.000 0.000 0.191 135 E C 0.285 176.981 176.600 0.160 0.000 1.053 135 E CA 0.339 56.772 56.400 0.053 0.000 0.869 135 E CB 0.072 29.785 29.700 0.021 0.000 0.977 135 E HN 0.287 nan 8.360 nan 0.000 0.483 136 I N 1.845 122.536 120.570 0.202 0.000 2.321 136 I HA 0.169 4.339 4.170 0.000 0.000 0.291 136 I C 0.621 176.859 176.117 0.202 0.000 0.998 136 I CA -0.868 60.541 61.300 0.182 0.000 1.227 136 I CB 1.201 39.269 38.000 0.112 0.000 1.368 136 I HN 0.027 nan 8.210 nan 0.000 0.466 140 E N 3.009 122.568 120.200 -1.068 0.000 2.331 140 E HA 0.745 5.095 4.350 0.000 0.000 0.275 140 E C -1.151 174.842 176.600 -1.011 0.000 0.895 140 E CA -1.096 54.895 56.400 -0.681 0.000 0.753 140 E CB 2.491 32.205 29.700 0.023 0.000 1.216 140 E HN 1.076 nan 8.360 nan 0.000 0.434 141 G N 0.934 109.372 108.800 -0.603 0.000 2.632 141 G HA2 0.425 4.385 3.960 0.000 0.000 0.292 141 G HA3 0.425 4.385 3.960 0.000 0.000 0.292 141 G C -1.303 173.536 174.900 -0.103 0.000 1.465 141 G CA -0.540 44.337 45.100 -0.371 0.000 0.824 141 G HN 0.296 nan 8.290 nan 0.000 0.509 142 T N 1.450 115.966 114.554 -0.064 0.000 2.779 142 T HA 0.609 4.959 4.350 0.000 0.000 0.280 142 T C 0.041 174.750 174.700 0.015 0.000 0.987 142 T CA -0.357 61.738 62.100 -0.008 0.000 0.966 142 T CB 1.275 70.141 68.868 -0.005 0.000 0.933 142 T HN 0.765 nan 8.240 nan 0.000 0.442 143 I N 1.836 122.419 120.570 0.020 0.000 2.530 143 I HA 0.542 4.712 4.170 0.000 0.000 0.297 143 I C -1.101 175.028 176.117 0.019 0.000 1.011 143 I CA -1.066 60.250 61.300 0.026 0.000 1.107 143 I CB 2.058 40.059 38.000 0.001 0.000 1.285 143 I HN 0.521 nan 8.210 nan 0.000 0.436 144 Q N 6.401 126.217 119.800 0.027 0.000 2.360 144 Q HA 0.434 4.774 4.340 0.000 0.000 0.254 144 Q C -0.543 175.466 176.000 0.015 0.000 0.975 144 Q CA -0.655 55.160 55.803 0.019 0.000 0.912 144 Q CB 1.996 30.746 28.738 0.020 0.000 1.212 144 Q HN 0.616 nan 8.270 nan 0.000 0.452 145 V N 0.700 120.617 119.914 0.004 0.000 2.472 145 V HA 0.816 4.936 4.120 0.000 0.000 0.290 145 V C -0.187 175.907 176.094 -0.001 0.000 1.037 145 V CA -0.826 61.474 62.300 -0.000 0.000 0.908 145 V CB 1.443 33.260 31.823 -0.010 0.000 0.985 145 V HN 0.512 nan 8.190 nan 0.000 0.454 146 V N 2.880 122.794 119.914 -0.000 0.000 2.769 146 V HA 0.974 5.094 4.120 0.000 0.000 0.312 146 V C -0.162 175.931 176.094 -0.001 0.000 1.061 146 V CA 0.213 62.511 62.300 -0.002 0.000 0.931 146 V CB 1.903 33.725 31.823 -0.002 0.000 1.010 146 V HN 1.436 nan 8.190 nan 0.000 0.433 147 S N 2.816 118.516 115.700 0.001 0.000 2.513 147 S HA 0.854 5.324 4.470 0.000 0.000 0.299 147 S C -0.103 174.509 174.600 0.020 0.000 1.087 147 S CA -0.194 58.017 58.200 0.017 0.000 1.012 147 S CB 1.580 64.789 63.200 0.015 0.000 1.044 147 S HN 1.452 nan 8.310 nan 0.000 0.485 148 T N -1.378 113.200 114.554 0.039 0.000 2.949 148 T HA 0.497 4.847 4.350 0.000 0.000 0.287 148 T C -0.149 174.581 174.700 0.050 0.000 1.034 148 T CA -0.769 61.331 62.100 -0.001 0.000 1.018 148 T CB 0.901 69.718 68.868 -0.085 0.000 1.135 148 T HN 0.434 nan 8.240 nan 0.000 0.532 149 D N 0.192 120.586 120.400 -0.010 0.000 2.323 149 D HA 0.151 4.791 4.640 0.000 0.000 0.209 149 D C 0.382 176.638 176.300 -0.074 0.000 0.973 149 D CA 0.826 54.838 54.000 0.020 0.000 0.874 149 D CB 0.483 41.275 40.800 -0.012 0.000 0.930 149 D HN 0.635 nan 8.370 nan 0.000 0.521 150 E N -1.121 118.864 120.200 -0.357 0.000 2.429 150 E HA 0.182 4.532 4.350 0.000 0.000 0.276 150 E C -0.986 174.894 176.600 -1.200 0.000 0.953 150 E CA -0.856 54.961 56.400 -0.972 0.000 0.787 150 E CB 1.850 31.026 29.700 -0.874 0.000 1.307 150 E HN -0.062 nan 8.360 nan 0.000 0.458 151 H N 1.276 119.218 119.070 -1.880 0.000 3.195 151 H HA -0.106 4.450 4.556 0.000 0.000 0.302 151 H C 1.042 176.007 175.328 -0.606 0.000 0.950 151 H CA 0.584 56.030 56.048 -1.003 0.000 1.398 151 H CB 0.250 29.583 29.762 -0.715 0.000 1.377 151 H HN 0.469 nan 8.280 nan 0.000 0.572 152 I N 4.914 125.268 120.570 -0.361 0.000 2.561 152 I HA -0.325 3.845 4.170 0.000 0.000 0.263 152 I C 0.921 177.100 176.117 0.104 0.000 1.171 152 I CA 1.217 62.441 61.300 -0.128 0.000 1.430 152 I CB -0.847 37.088 38.000 -0.108 0.000 1.105 152 I HN 0.679 nan 8.210 nan 0.000 0.453 153 F N 0.000 119.953 119.950 0.005 0.000 2.286 153 F HA 0.000 4.527 4.527 0.000 0.000 0.279 153 F CA 0.000 58.016 58.000 0.027 0.000 1.383 153 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 153 F HN 0.000 nan 8.300 nan 0.000 0.574