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 2b9p_1_D DATA FIRST_RESID 60 DATA SEQUENCE QYRIIDFKRD KDGIPGRVAT IEYDPNRSAN IALINYADGE KRYIIAPKNL DATA SEQUENCE KVGMEIMSGP DADIKIGNAL PLENIPVGTL VHNIELKPGR GGQLVRAAGT DATA SEQUENCE SAQVLGKEGK YVIVRLASGE VRMILGKCRA TVGEVGNGGR TDKPFVKAGN DATA SEQUENCE KHHKMKAXXX XXPNVRGVAM NAVDHPFG 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 60 Q HA 0.000 nan 4.340 nan 0.000 0.214 60 Q C 0.000 175.900 176.000 -0.166 0.000 1.003 60 Q CA 0.000 55.656 55.803 -0.245 0.000 1.022 60 Q CB 0.000 28.641 28.738 -0.162 0.000 1.108 61 Y N 1.921 122.217 120.300 -0.006 0.000 3.010 61 Y HA -0.339 4.211 4.550 -0.000 0.000 0.208 61 Y C 0.939 176.824 175.900 -0.025 0.000 1.265 61 Y CA 1.381 59.473 58.100 -0.013 0.000 0.797 61 Y CB -0.695 37.758 38.460 -0.013 0.000 1.228 61 Y HN 0.568 nan 8.280 nan 0.000 0.393 62 R N -0.422 120.132 120.500 0.091 0.000 2.741 62 R HA 0.590 4.930 4.340 0.000 0.000 0.276 62 R C -1.455 174.847 176.300 0.003 0.000 1.028 62 R CA -0.776 55.338 56.100 0.023 0.000 0.865 62 R CB 0.544 30.827 30.300 -0.029 0.000 1.268 62 R HN 0.159 nan 8.270 nan 0.000 0.475 63 I N -0.019 120.541 120.570 -0.017 0.000 4.787 63 I HA 0.557 4.727 4.170 0.000 0.000 0.181 63 I C 1.032 177.136 176.117 -0.022 0.000 1.094 63 I CA -0.047 61.247 61.300 -0.010 0.000 1.670 63 I CB -0.035 37.955 38.000 -0.017 0.000 1.325 63 I HN 0.845 nan 8.210 nan 0.000 0.439 64 I N -2.453 118.122 120.570 0.009 0.000 1.285 64 I HA 0.062 4.232 4.170 0.000 0.000 0.312 64 I C -0.464 175.711 176.117 0.097 0.000 1.786 64 I CA -0.487 60.831 61.300 0.029 0.000 2.822 64 I CB -0.617 37.385 38.000 0.004 0.000 1.934 64 I HN 0.364 nan 8.210 nan 0.000 0.593 65 D N 0.876 121.368 120.400 0.153 0.000 2.478 65 D HA 0.644 5.284 4.640 0.000 0.000 0.263 65 D C -0.609 175.877 176.300 0.311 0.000 1.153 65 D CA -0.128 53.991 54.000 0.198 0.000 1.038 65 D CB 2.231 43.138 40.800 0.179 0.000 1.120 65 D HN 0.870 nan 8.370 nan 0.000 0.564 66 F N 0.529 120.514 119.950 0.058 0.000 3.501 66 F HA 0.129 4.656 4.527 0.000 0.000 0.495 66 F C -1.693 174.130 175.800 0.038 0.000 0.711 66 F CA -0.643 57.386 58.000 0.048 0.000 1.453 66 F CB -0.678 38.347 39.000 0.042 0.000 2.946 66 F HN 0.439 nan 8.300 nan 0.000 0.637 67 K N 1.452 121.651 120.400 -0.336 0.000 1.238 67 K HA 0.094 4.414 4.320 0.000 0.000 1.024 67 K C -1.814 174.697 176.600 -0.148 0.000 0.671 67 K CA -0.427 55.615 56.287 -0.409 0.000 0.808 67 K CB -1.060 31.057 32.500 -0.638 0.000 3.370 67 K HN 0.514 nan 8.250 nan 0.000 0.156 68 R N 1.455 121.899 120.500 -0.094 0.000 2.500 68 R HA 0.657 4.997 4.340 0.000 0.000 0.275 68 R C 0.161 176.438 176.300 -0.039 0.000 1.051 68 R CA -0.292 55.799 56.100 -0.015 0.000 1.088 68 R CB 0.458 30.788 30.300 0.049 0.000 1.063 68 R HN 0.667 nan 8.270 nan 0.000 0.511 69 D N -0.014 120.371 120.400 -0.025 0.000 2.738 69 D HA -0.013 4.627 4.640 0.000 0.000 0.345 69 D C -1.018 175.262 176.300 -0.033 0.000 1.465 69 D CA -0.088 53.893 54.000 -0.032 0.000 0.935 69 D CB 0.346 41.122 40.800 -0.040 0.000 1.543 69 D HN 0.546 nan 8.370 nan 0.000 0.399 70 K N 0.863 121.239 120.400 -0.040 0.000 2.425 70 K HA 0.647 4.967 4.320 0.000 0.000 0.259 70 K C -0.908 175.688 176.600 -0.008 0.000 0.978 70 K CA -0.502 55.749 56.287 -0.061 0.000 0.883 70 K CB 2.532 34.942 32.500 -0.149 0.000 1.110 70 K HN -0.361 nan 8.250 nan 0.000 0.436 71 D N 1.172 121.581 120.400 0.014 0.000 2.658 71 D HA 0.499 5.139 4.640 0.000 0.000 0.243 71 D C 0.947 177.276 176.300 0.049 0.000 1.159 71 D CA 0.523 54.557 54.000 0.056 0.000 1.084 71 D CB 1.046 41.867 40.800 0.035 0.000 1.227 71 D HN 0.626 nan 8.370 nan 0.000 0.636 72 G N -0.410 108.417 108.800 0.044 0.000 2.238 72 G HA2 -0.289 3.671 3.960 0.000 0.000 0.270 72 G HA3 -0.289 3.671 3.960 0.000 0.000 0.270 72 G C 0.404 175.343 174.900 0.066 0.000 0.977 72 G CA 0.934 46.056 45.100 0.038 0.000 0.639 72 G HN 0.425 nan 8.290 nan 0.000 0.544 73 I N 2.455 123.098 120.570 0.121 0.000 2.754 73 I HA 0.285 4.455 4.170 0.000 0.000 0.285 73 I C -1.651 174.559 176.117 0.155 0.000 1.166 73 I CA -2.026 59.410 61.300 0.228 0.000 1.417 73 I CB 0.664 38.985 38.000 0.535 0.000 1.382 73 I HN -0.065 nan 8.210 nan 0.000 0.588 74 P HA 0.147 nan 4.420 nan 0.000 0.287 74 P C -0.262 176.953 177.300 -0.142 0.000 1.307 74 P CA -0.212 62.889 63.100 0.003 0.000 0.777 74 P CB 0.876 32.589 31.700 0.021 0.000 0.883 75 G N 4.327 113.020 108.800 -0.179 0.000 2.393 75 G HA2 0.316 4.276 3.960 0.000 0.000 0.311 75 G HA3 0.316 4.276 3.960 0.000 0.000 0.311 75 G C -0.256 174.532 174.900 -0.186 0.000 1.067 75 G CA -0.498 44.431 45.100 -0.284 0.000 1.000 75 G HN 0.388 nan 8.290 nan 0.000 0.422 76 R N 2.743 123.128 120.500 -0.193 0.000 2.393 76 R HA 0.250 4.590 4.340 0.000 0.000 0.315 76 R C -0.297 175.932 176.300 -0.119 0.000 0.952 76 R CA -0.731 55.296 56.100 -0.120 0.000 0.842 76 R CB 2.034 32.284 30.300 -0.083 0.000 1.163 76 R HN 0.312 nan 8.270 nan 0.000 0.450 77 V N 5.612 125.466 119.914 -0.099 0.000 2.427 77 V HA -0.135 3.985 4.120 0.000 0.000 0.240 77 V C 1.732 177.771 176.094 -0.092 0.000 1.128 77 V CA 0.923 63.165 62.300 -0.097 0.000 1.262 77 V CB -0.556 31.216 31.823 -0.085 0.000 1.277 77 V HN 1.026 nan 8.190 nan 0.000 0.482 78 A N 5.044 127.806 122.820 -0.096 0.000 1.879 78 A HA -0.212 4.108 4.320 0.000 0.000 0.234 78 A C 1.170 178.701 177.584 -0.088 0.000 1.742 78 A CA 2.741 54.727 52.037 -0.083 0.000 0.775 78 A CB -0.546 18.400 19.000 -0.090 0.000 0.849 78 A HN 1.138 nan 8.150 nan 0.000 0.487 79 T N -5.424 109.055 114.554 -0.125 0.000 2.636 79 T HA 0.386 4.736 4.350 0.000 0.000 0.298 79 T C -0.534 174.056 174.700 -0.183 0.000 1.849 79 T CA -0.146 61.882 62.100 -0.120 0.000 0.963 79 T CB -0.001 68.819 68.868 -0.080 0.000 1.907 79 T HN 1.509 nan 8.240 nan 0.000 0.496 80 I N -0.743 119.738 120.570 -0.148 0.000 2.213 80 I HA 0.520 4.690 4.170 0.000 0.000 0.295 80 I C 0.276 176.334 176.117 -0.098 0.000 1.172 80 I CA -0.105 61.017 61.300 -0.296 0.000 1.443 80 I CB -0.229 37.724 38.000 -0.079 0.000 1.491 80 I HN 0.486 nan 8.210 nan 0.000 0.652 81 E N 4.250 124.327 120.200 -0.205 0.000 2.336 81 E HA 0.103 4.453 4.350 0.000 0.000 0.214 81 E C -0.529 176.075 176.600 0.006 0.000 1.144 81 E CA -0.584 55.762 56.400 -0.090 0.000 1.294 81 E CB -0.573 28.889 29.700 -0.397 0.000 1.263 81 E HN 0.562 nan 8.360 nan 0.000 0.439 82 Y N 1.059 121.318 120.300 -0.068 0.000 3.078 82 Y HA -0.243 4.307 4.550 0.000 0.000 0.381 82 Y C 0.291 176.191 175.900 -0.000 0.000 1.155 82 Y CA 0.571 58.653 58.100 -0.029 0.000 1.574 82 Y CB -0.265 38.181 38.460 -0.023 0.000 1.034 82 Y HN 0.033 nan 8.280 nan 0.000 0.579 83 D N 4.228 124.719 120.400 0.151 0.000 2.738 83 D HA 0.376 5.016 4.640 0.000 0.000 0.237 83 D C -2.896 173.465 176.300 0.102 0.000 1.123 83 D CA -1.948 52.135 54.000 0.139 0.000 0.856 83 D CB 1.977 42.879 40.800 0.170 0.000 1.552 83 D HN 0.158 nan 8.370 nan 0.000 0.480 84 P HA 0.345 nan 4.420 nan 0.000 0.224 84 P C -0.906 176.429 177.300 0.058 0.000 1.784 84 P CA -0.488 62.644 63.100 0.054 0.000 1.198 84 P CB -0.142 31.576 31.700 0.029 0.000 1.654 85 N N 2.567 121.303 118.700 0.060 0.000 1.926 85 N HA -0.013 4.727 4.740 0.000 0.000 0.236 85 N C 0.450 175.989 175.510 0.048 0.000 1.483 85 N CA -0.523 52.564 53.050 0.062 0.000 0.857 85 N CB 0.113 38.641 38.487 0.069 0.000 1.084 85 N HN 0.091 nan 8.380 nan 0.000 0.647 86 R N 0.566 121.093 120.500 0.045 0.000 2.393 86 R HA 0.096 4.436 4.340 0.000 0.000 0.197 86 R C 0.367 176.689 176.300 0.036 0.000 0.593 86 R CA 0.685 56.806 56.100 0.036 0.000 0.811 86 R CB -1.426 28.896 30.300 0.038 0.000 1.409 86 R HN 0.522 nan 8.270 nan 0.000 0.507 87 S N -1.656 114.065 115.700 0.036 0.000 2.929 87 S HA -0.228 4.242 4.470 0.000 0.000 0.271 87 S C 0.479 175.100 174.600 0.036 0.000 1.295 87 S CA 0.881 59.100 58.200 0.031 0.000 1.277 87 S CB -2.199 61.016 63.200 0.025 0.000 1.557 87 S HN 1.193 nan 8.310 nan 0.000 0.666 88 A N 1.396 124.244 122.820 0.046 0.000 2.301 88 A HA 0.694 5.014 4.320 0.000 0.000 0.312 88 A C 0.094 177.707 177.584 0.049 0.000 1.182 88 A CA -0.547 51.519 52.037 0.047 0.000 0.826 88 A CB 0.431 19.470 19.000 0.065 0.000 1.134 88 A HN 0.437 nan 8.150 nan 0.000 0.501 89 N N 2.088 120.802 118.700 0.023 0.000 2.564 89 N HA 0.467 5.207 4.740 0.000 0.000 0.248 89 N C -1.382 174.084 175.510 -0.074 0.000 0.986 89 N CA -0.143 52.908 53.050 0.002 0.000 0.921 89 N CB 1.407 39.906 38.487 0.019 0.000 1.136 89 N HN 0.451 nan 8.380 nan 0.000 0.509 90 I N 1.088 121.617 120.570 -0.069 0.000 2.910 90 I HA 0.690 4.860 4.170 0.000 0.000 0.310 90 I C -0.136 175.836 176.117 -0.241 0.000 1.043 90 I CA -1.146 60.088 61.300 -0.111 0.000 1.053 90 I CB 1.892 39.884 38.000 -0.013 0.000 1.242 90 I HN 0.476 nan 8.210 nan 0.000 0.452 91 A N 3.451 126.120 122.820 -0.251 0.000 2.386 91 A HA 0.724 5.044 4.320 0.000 0.000 0.311 91 A C -1.425 175.992 177.584 -0.279 0.000 1.068 91 A CA -0.649 51.197 52.037 -0.318 0.000 0.743 91 A CB 0.825 19.672 19.000 -0.256 0.000 1.258 91 A HN 0.477 nan 8.150 nan 0.000 0.429 92 L N 1.876 122.894 121.223 -0.342 0.000 2.660 92 L HA 0.034 4.374 4.340 0.000 0.000 0.272 92 L C 0.179 177.002 176.870 -0.079 0.000 1.194 92 L CA 0.513 55.257 54.840 -0.160 0.000 0.945 92 L CB -0.502 41.503 42.059 -0.088 0.000 1.212 92 L HN 0.584 nan 8.230 nan 0.000 0.490 93 I N 5.278 125.827 120.570 -0.034 0.000 2.291 93 I HA 0.153 4.323 4.170 0.000 0.000 0.292 93 I C 0.311 176.392 176.117 -0.059 0.000 1.064 93 I CA 0.233 61.486 61.300 -0.077 0.000 1.269 93 I CB -0.196 37.743 38.000 -0.101 0.000 1.418 93 I HN 0.493 nan 8.210 nan 0.000 0.485 94 N N 7.492 126.145 118.700 -0.079 0.000 2.402 94 N HA 0.089 4.829 4.740 0.000 0.000 0.252 94 N C -0.785 174.687 175.510 -0.064 0.000 1.118 94 N CA -0.156 52.880 53.050 -0.024 0.000 0.945 94 N CB 0.548 39.027 38.487 -0.013 0.000 1.147 94 N HN 0.505 nan 8.380 nan 0.000 0.495 95 Y N 0.741 121.045 120.300 0.006 0.000 2.289 95 Y HA 0.127 4.677 4.550 0.000 0.000 0.332 95 Y C 1.594 177.495 175.900 0.002 0.000 1.324 95 Y CA -0.269 57.833 58.100 0.003 0.000 1.478 95 Y CB 0.710 39.173 38.460 0.005 0.000 1.378 95 Y HN 0.542 nan 8.280 nan 0.000 0.558 96 A N 0.492 123.448 122.820 0.226 0.000 1.835 96 A HA -0.245 4.075 4.320 0.000 0.000 0.215 96 A C 1.919 179.556 177.584 0.088 0.000 1.199 96 A CA 2.135 54.241 52.037 0.114 0.000 0.615 96 A CB -0.965 18.093 19.000 0.098 0.000 0.838 96 A HN 0.909 nan 8.150 nan 0.000 0.444 97 D N -1.545 118.904 120.400 0.082 0.000 2.149 97 D HA -0.032 4.608 4.640 0.000 0.000 0.194 97 D C 1.406 177.736 176.300 0.051 0.000 1.001 97 D CA 2.778 56.806 54.000 0.046 0.000 0.849 97 D CB -0.275 40.536 40.800 0.019 0.000 0.939 97 D HN 0.764 nan 8.370 nan 0.000 0.449 98 G N -0.613 108.235 108.800 0.079 0.000 2.421 98 G HA2 -0.193 3.767 3.960 0.000 0.000 0.188 98 G HA3 -0.193 3.767 3.960 0.000 0.000 0.188 98 G C -0.237 174.713 174.900 0.084 0.000 1.001 98 G CA 0.132 45.275 45.100 0.072 0.000 0.693 98 G HN 0.537 nan 8.290 nan 0.000 0.479 99 E N 1.785 122.031 120.200 0.077 0.000 2.452 99 E HA 0.437 4.787 4.350 0.000 0.000 0.261 99 E C 0.037 176.730 176.600 0.155 0.000 0.987 99 E CA 0.258 56.698 56.400 0.067 0.000 0.926 99 E CB 0.947 30.639 29.700 -0.013 0.000 0.934 99 E HN 0.481 nan 8.360 nan 0.000 0.452 100 K N 2.299 122.785 120.400 0.143 0.000 2.296 100 K HA 0.620 4.940 4.320 0.000 0.000 0.243 100 K C -0.284 176.437 176.600 0.201 0.000 1.082 100 K CA -1.125 55.277 56.287 0.191 0.000 0.929 100 K CB 1.460 34.047 32.500 0.144 0.000 1.353 100 K HN 0.397 nan 8.250 nan 0.000 0.536 101 R N 0.755 121.379 120.500 0.208 0.000 4.887 101 R HA 0.039 4.379 4.340 0.000 0.000 0.269 101 R C -1.770 174.684 176.300 0.255 0.000 0.993 101 R CA -0.527 55.705 56.100 0.219 0.000 1.421 101 R CB 0.171 30.601 30.300 0.216 0.000 1.236 101 R HN 0.477 nan 8.270 nan 0.000 0.603 102 Y N 3.455 123.788 120.300 0.056 0.000 2.783 102 Y HA 0.074 4.624 4.550 0.000 0.000 0.359 102 Y C 0.987 176.918 175.900 0.051 0.000 1.220 102 Y CA 0.256 58.381 58.100 0.042 0.000 1.649 102 Y CB -0.158 38.326 38.460 0.040 0.000 1.273 102 Y HN 0.437 nan 8.280 nan 0.000 0.506 103 I N 3.740 124.378 120.570 0.113 0.000 2.783 103 I HA 0.257 4.427 4.170 0.000 0.000 0.312 103 I C 0.011 176.168 176.117 0.066 0.000 0.988 103 I CA -1.213 60.142 61.300 0.092 0.000 1.182 103 I CB 0.670 38.697 38.000 0.046 0.000 1.368 103 I HN 0.321 nan 8.210 nan 0.000 0.511 104 I N 3.835 124.456 120.570 0.084 0.000 3.524 104 I HA -0.172 3.998 4.170 0.000 0.000 0.291 104 I C 0.966 177.107 176.117 0.040 0.000 1.259 104 I CA 0.719 62.072 61.300 0.088 0.000 1.345 104 I CB -0.914 37.153 38.000 0.112 0.000 1.316 104 I HN 0.589 nan 8.210 nan 0.000 0.594 105 A N 1.598 124.439 122.820 0.035 0.000 2.538 105 A HA 0.463 4.783 4.320 0.000 0.000 0.269 105 A C -1.844 175.718 177.584 -0.037 0.000 1.231 105 A CA -0.532 51.491 52.037 -0.023 0.000 0.948 105 A CB -1.010 17.975 19.000 -0.024 0.000 1.110 105 A HN 0.672 nan 8.150 nan 0.000 0.529 106 P HA -0.139 nan 4.420 nan 0.000 0.180 106 P C 0.116 177.383 177.300 -0.054 0.000 1.169 106 P CA 0.599 63.673 63.100 -0.043 0.000 1.228 106 P CB -1.098 30.782 31.700 0.300 0.000 1.668 107 K N 3.302 123.651 120.400 -0.086 0.000 2.463 107 K HA -0.337 3.983 4.320 0.000 0.000 0.248 107 K C 0.647 177.216 176.600 -0.052 0.000 1.085 107 K CA 1.532 57.776 56.287 -0.072 0.000 1.110 107 K CB -0.149 32.310 32.500 -0.068 0.000 0.702 107 K HN 0.566 nan 8.250 nan 0.000 0.420 108 N N 0.768 119.437 118.700 -0.051 0.000 1.641 108 N HA -0.257 4.483 4.740 0.000 0.000 0.192 108 N C -1.086 174.396 175.510 -0.047 0.000 0.900 108 N CA 0.313 53.340 53.050 -0.039 0.000 1.099 108 N CB -0.834 37.639 38.487 -0.023 0.000 1.455 108 N HN 0.597 nan 8.380 nan 0.000 0.487 109 L N 0.248 121.449 121.223 -0.036 0.000 3.701 109 L HA -0.226 4.114 4.340 0.000 0.000 0.574 109 L C 0.077 176.914 176.870 -0.056 0.000 1.049 109 L CA 0.641 55.455 54.840 -0.043 0.000 0.951 109 L CB -1.064 40.968 42.059 -0.045 0.000 1.081 109 L HN 0.342 nan 8.230 nan 0.000 0.729 110 K N 1.594 121.967 120.400 -0.045 0.000 2.518 110 K HA 0.072 4.392 4.320 0.000 0.000 0.276 110 K C 1.622 178.190 176.600 -0.054 0.000 0.974 110 K CA -0.007 56.253 56.287 -0.045 0.000 0.986 110 K CB 0.746 33.228 32.500 -0.029 0.000 0.901 110 K HN 0.232 nan 8.250 nan 0.000 0.497 111 V N 2.468 122.349 119.914 -0.056 0.000 2.300 111 V HA -0.348 3.772 4.120 0.000 0.000 0.247 111 V C 1.742 177.806 176.094 -0.051 0.000 1.018 111 V CA 2.433 64.700 62.300 -0.056 0.000 1.089 111 V CB -1.492 30.311 31.823 -0.032 0.000 0.741 111 V HN 1.102 nan 8.190 nan 0.000 0.500 112 G N 1.228 110.006 108.800 -0.036 0.000 2.617 112 G HA2 -0.173 3.787 3.960 0.000 0.000 0.245 112 G HA3 -0.173 3.787 3.960 0.000 0.000 0.245 112 G C 0.378 175.253 174.900 -0.042 0.000 0.699 112 G CA 0.726 45.806 45.100 -0.033 0.000 1.883 112 G HN 0.491 nan 8.290 nan 0.000 0.565 113 M N -0.451 119.116 119.600 -0.054 0.000 6.534 113 M HA -0.102 4.378 4.480 0.000 0.000 0.084 113 M C 1.011 177.276 176.300 -0.058 0.000 0.591 113 M CA 2.302 57.562 55.300 -0.066 0.000 1.167 113 M CB -0.439 32.115 32.600 -0.077 0.000 0.430 113 M HN 0.707 nan 8.290 nan 0.000 0.155 114 E N -2.804 117.356 120.200 -0.067 0.000 2.802 114 E HA 0.302 4.652 4.350 0.000 0.000 0.387 114 E C -0.989 175.575 176.600 -0.060 0.000 0.882 114 E CA 0.391 56.757 56.400 -0.056 0.000 1.242 114 E CB -2.773 26.902 29.700 -0.042 0.000 1.387 114 E HN 0.774 nan 8.360 nan 0.000 0.407 115 I N -3.758 116.763 120.570 -0.082 0.000 3.452 115 I HA 0.897 5.067 4.170 0.000 0.000 0.319 115 I C 0.055 176.106 176.117 -0.109 0.000 1.262 115 I CA -0.763 60.488 61.300 -0.080 0.000 0.958 115 I CB 0.952 38.909 38.000 -0.072 0.000 1.311 115 I HN 0.223 nan 8.210 nan 0.000 0.463 116 M N -1.293 118.250 119.600 -0.096 0.000 1.434 116 M HA 0.348 4.828 4.480 0.000 0.000 0.569 116 M C -1.177 175.090 176.300 -0.056 0.000 2.224 116 M CA 0.687 55.927 55.300 -0.100 0.000 0.522 116 M CB 0.030 32.586 32.600 -0.074 0.000 4.347 116 M HN 0.905 nan 8.290 nan 0.000 0.427 117 S N -1.119 114.565 115.700 -0.028 0.000 4.063 117 S HA 0.680 5.150 4.470 0.000 0.000 0.275 117 S C -0.719 173.875 174.600 -0.010 0.000 1.029 117 S CA 0.023 58.210 58.200 -0.022 0.000 1.325 117 S CB 0.795 63.984 63.200 -0.020 0.000 1.800 117 S HN 1.746 nan 8.310 nan 0.000 0.406 118 G N 1.019 109.815 108.800 -0.006 0.000 2.453 118 G HA2 0.268 4.228 3.960 0.000 0.000 0.665 118 G HA3 0.268 4.228 3.960 0.000 0.000 0.665 118 G C -3.152 171.742 174.900 -0.011 0.000 1.411 118 G CA -0.394 44.704 45.100 -0.002 0.000 0.889 118 G HN 0.334 nan 8.290 nan 0.000 0.651 119 P HA -0.089 nan 4.420 nan 0.000 0.217 119 P C 1.410 178.701 177.300 -0.015 0.000 1.148 119 P CA 1.803 64.895 63.100 -0.014 0.000 0.828 119 P CB 0.020 31.713 31.700 -0.011 0.000 0.783 120 D N -0.227 120.166 120.400 -0.012 0.000 1.585 120 D HA 0.089 4.729 4.640 0.000 0.000 0.318 120 D C 0.856 177.147 176.300 -0.015 0.000 1.129 120 D CA 0.731 54.724 54.000 -0.012 0.000 0.954 120 D CB -0.363 40.431 40.800 -0.009 0.000 1.611 120 D HN 0.125 nan 8.370 nan 0.000 0.555 121 A N -0.582 122.229 122.820 -0.015 0.000 3.251 121 A HA 0.464 4.784 4.320 0.000 0.000 0.303 121 A C -1.707 175.866 177.584 -0.018 0.000 1.144 121 A CA 0.238 52.264 52.037 -0.017 0.000 0.606 121 A CB 1.017 20.007 19.000 -0.016 0.000 1.494 121 A HN 0.806 nan 8.150 nan 0.000 0.653 122 D N -1.479 118.910 120.400 -0.018 0.000 2.648 122 D HA -0.088 4.552 4.640 0.000 0.000 0.097 122 D C -0.300 175.987 176.300 -0.020 0.000 0.901 122 D CA 0.375 54.364 54.000 -0.018 0.000 0.973 122 D CB -2.012 38.776 40.800 -0.019 0.000 0.689 122 D HN 0.544 nan 8.370 nan 0.000 0.461 123 I N 0.074 120.633 120.570 -0.017 0.000 2.479 123 I HA -0.224 3.946 4.170 0.000 0.000 0.258 123 I C 1.390 177.499 176.117 -0.014 0.000 1.165 123 I CA 0.847 62.138 61.300 -0.016 0.000 1.422 123 I CB -0.535 37.459 38.000 -0.010 0.000 1.087 123 I HN 0.177 nan 8.210 nan 0.000 0.441 124 K N 2.202 122.593 120.400 -0.015 0.000 2.524 124 K HA -0.135 4.185 4.320 0.000 0.000 0.233 124 K C 0.263 176.856 176.600 -0.012 0.000 1.251 124 K CA 0.493 56.771 56.287 -0.015 0.000 1.383 124 K CB -1.562 30.926 32.500 -0.020 0.000 1.044 124 K HN 0.269 nan 8.250 nan 0.000 0.461 125 I N 0.129 120.697 120.570 -0.003 0.000 2.998 125 I HA -0.444 3.726 4.170 0.000 0.000 0.253 125 I C 1.775 177.898 176.117 0.010 0.000 0.950 125 I CA 1.589 62.895 61.300 0.011 0.000 2.281 125 I CB -0.505 37.502 38.000 0.011 0.000 0.872 125 I HN 0.860 nan 8.210 nan 0.000 0.400 126 G N 2.840 111.666 108.800 0.044 0.000 2.651 126 G HA2 -0.380 3.580 3.960 0.000 0.000 0.315 126 G HA3 -0.380 3.580 3.960 0.000 0.000 0.315 126 G C 0.141 175.026 174.900 -0.024 0.000 1.258 126 G CA 0.535 45.663 45.100 0.046 0.000 1.002 126 G HN 1.288 nan 8.290 nan 0.000 0.551 127 N N -0.657 118.017 118.700 -0.042 0.000 5.358 127 N HA 0.220 4.960 4.740 0.000 0.000 0.365 127 N C -0.094 175.362 175.510 -0.090 0.000 1.010 127 N CA 2.431 55.444 53.050 -0.061 0.000 2.672 127 N CB -0.961 37.498 38.487 -0.047 0.000 0.537 127 N HN 2.437 nan 8.380 nan 0.000 0.770 128 A N -0.481 122.290 122.820 -0.082 0.000 2.582 128 A HA 0.752 5.072 4.320 0.000 0.000 0.297 128 A C -1.141 176.402 177.584 -0.069 0.000 1.059 128 A CA -0.650 51.328 52.037 -0.098 0.000 0.705 128 A CB 1.097 20.011 19.000 -0.143 0.000 1.279 128 A HN 0.474 nan 8.150 nan 0.000 0.404 129 L N 0.883 122.067 121.223 -0.064 0.000 2.223 129 L HA 0.639 4.979 4.340 0.000 0.000 0.243 129 L C -2.398 174.442 176.870 -0.051 0.000 1.105 129 L CA -2.696 52.114 54.840 -0.049 0.000 0.943 129 L CB 2.837 44.873 42.059 -0.037 0.000 1.542 129 L HN 0.461 nan 8.230 nan 0.000 0.437 130 P HA 0.099 nan 4.420 nan 0.000 0.271 130 P C 0.568 177.847 177.300 -0.036 0.000 1.233 130 P CA -0.111 62.967 63.100 -0.038 0.000 0.789 130 P CB 0.448 32.128 31.700 -0.033 0.000 0.951 131 L N 0.258 121.463 121.223 -0.031 0.000 1.941 131 L HA -0.283 4.057 4.340 0.000 0.000 0.224 131 L C 2.325 179.177 176.870 -0.030 0.000 1.081 131 L CA 1.931 56.755 54.840 -0.026 0.000 0.784 131 L CB -1.202 40.847 42.059 -0.018 0.000 0.894 131 L HN 0.530 nan 8.230 nan 0.000 0.436 132 E N 0.633 120.811 120.200 -0.036 0.000 2.340 132 E HA -0.313 4.037 4.350 0.000 0.000 0.246 132 E C 0.682 177.261 176.600 -0.035 0.000 1.077 132 E CA 2.101 58.476 56.400 -0.042 0.000 1.060 132 E CB -0.211 29.463 29.700 -0.042 0.000 0.935 132 E HN 0.415 nan 8.360 nan 0.000 0.495 133 N N 0.752 119.433 118.700 -0.032 0.000 2.971 133 N HA 0.193 4.933 4.740 0.000 0.000 0.294 133 N C -0.899 174.595 175.510 -0.027 0.000 1.210 133 N CA 0.668 53.701 53.050 -0.028 0.000 1.157 133 N CB -0.165 38.305 38.487 -0.027 0.000 1.450 133 N HN 0.178 nan 8.380 nan 0.000 0.527 134 I N 0.702 121.258 120.570 -0.024 0.000 2.785 134 I HA 0.242 4.412 4.170 0.000 0.000 0.293 134 I C -2.246 173.861 176.117 -0.015 0.000 1.446 134 I CA -1.577 59.711 61.300 -0.021 0.000 1.028 134 I CB 2.929 40.915 38.000 -0.023 0.000 1.349 134 I HN 0.034 nan 8.210 nan 0.000 0.438 135 P HA 0.317 nan 4.420 nan 0.000 0.277 135 P C -1.043 176.256 177.300 -0.002 0.000 1.276 135 P CA -0.314 62.782 63.100 -0.006 0.000 0.788 135 P CB 1.057 32.754 31.700 -0.004 0.000 1.114 136 V N -0.799 119.116 119.914 0.001 0.000 2.495 136 V HA 0.560 4.680 4.120 0.000 0.000 0.298 136 V C 0.917 177.015 176.094 0.007 0.000 1.031 136 V CA 0.520 62.824 62.300 0.005 0.000 0.871 136 V CB 0.486 32.313 31.823 0.006 0.000 0.988 136 V HN 1.043 nan 8.190 nan 0.000 0.432 137 G N 3.431 112.237 108.800 0.010 0.000 2.134 137 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 137 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 137 G C 0.140 175.048 174.900 0.013 0.000 0.993 137 G CA -0.006 45.101 45.100 0.011 0.000 0.669 137 G HN 1.057 nan 8.290 nan 0.000 0.519 138 T N -0.606 113.956 114.554 0.014 0.000 2.867 138 T HA 0.740 5.090 4.350 0.000 0.000 0.282 138 T C 0.003 174.719 174.700 0.026 0.000 1.000 138 T CA -0.534 61.576 62.100 0.017 0.000 1.042 138 T CB 2.242 71.116 68.868 0.010 0.000 0.973 138 T HN 1.332 nan 8.240 nan 0.000 0.465 139 L N 1.455 122.700 121.223 0.037 0.000 2.295 139 L HA 0.919 5.259 4.340 0.000 0.000 0.285 139 L C -0.546 176.384 176.870 0.100 0.000 1.035 139 L CA -1.051 53.823 54.840 0.057 0.000 0.806 139 L CB 0.448 42.537 42.059 0.049 0.000 1.214 139 L HN 0.580 nan 8.230 nan 0.000 0.426 140 V N 2.281 122.274 119.914 0.133 0.000 3.076 140 V HA 0.683 4.803 4.120 0.000 0.000 0.311 140 V C -0.204 176.110 176.094 0.367 0.000 1.346 140 V CA -0.222 62.191 62.300 0.188 0.000 1.056 140 V CB 2.187 34.016 31.823 0.009 0.000 1.093 140 V HN 1.114 nan 8.190 nan 0.000 0.468 141 H N -0.633 118.438 119.070 0.002 0.000 5.205 141 H HA 0.286 4.842 4.556 0.000 0.000 0.194 141 H C 0.219 175.550 175.328 0.006 0.000 1.301 141 H CA -0.122 55.932 56.048 0.009 0.000 0.200 141 H CB -0.532 29.237 29.762 0.013 0.000 1.618 141 H HN 0.578 nan 8.280 nan 0.000 0.323 142 N N 2.123 120.824 118.700 0.001 0.000 2.726 142 N HA -0.179 4.561 4.740 0.000 0.000 0.263 142 N C -0.494 174.986 175.510 -0.049 0.000 0.947 142 N CA 0.618 53.629 53.050 -0.065 0.000 0.838 142 N CB -1.081 37.294 38.487 -0.185 0.000 0.923 142 N HN 0.253 nan 8.380 nan 0.000 0.559 143 I N 0.687 121.271 120.570 0.024 0.000 3.446 143 I HA -0.121 4.049 4.170 0.000 0.000 0.294 143 I C 1.231 177.354 176.117 0.009 0.000 1.185 143 I CA 0.862 62.178 61.300 0.027 0.000 1.617 143 I CB -0.280 37.757 38.000 0.062 0.000 1.576 143 I HN 0.122 nan 8.210 nan 0.000 0.741 144 E N 6.142 126.328 120.200 -0.023 0.000 1.802 144 E HA 0.015 4.365 4.350 0.000 0.000 0.265 144 E C 0.810 177.409 176.600 -0.002 0.000 1.168 144 E CA -0.171 56.211 56.400 -0.030 0.000 1.033 144 E CB 0.305 29.972 29.700 -0.055 0.000 1.095 144 E HN 0.599 nan 8.360 nan 0.000 0.436 145 L N 2.672 123.907 121.223 0.020 0.000 1.855 145 L HA -0.071 4.269 4.340 0.000 0.000 0.232 145 L C 0.948 177.831 176.870 0.022 0.000 1.090 145 L CA 1.526 56.383 54.840 0.027 0.000 0.843 145 L CB -0.498 41.585 42.059 0.040 0.000 0.895 145 L HN 0.305 nan 8.230 nan 0.000 0.431 146 K N 0.629 121.044 120.400 0.026 0.000 2.276 146 K HA 0.117 4.437 4.320 0.000 0.000 0.259 146 K C -2.095 174.512 176.600 0.013 0.000 1.001 146 K CA -1.854 54.446 56.287 0.022 0.000 0.927 146 K CB -0.295 32.220 32.500 0.025 0.000 0.969 146 K HN 0.218 nan 8.250 nan 0.000 0.490 147 P HA -0.092 nan 4.420 nan 0.000 0.231 147 P C 0.423 177.721 177.300 -0.003 0.000 1.210 147 P CA 0.935 64.035 63.100 0.001 0.000 1.332 147 P CB -0.582 31.120 31.700 0.003 0.000 1.594 148 G N 3.380 112.172 108.800 -0.013 0.000 2.194 148 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 148 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 148 G C 0.916 175.808 174.900 -0.014 0.000 0.987 148 G CA -0.558 44.528 45.100 -0.023 0.000 0.635 148 G HN 0.409 nan 8.290 nan 0.000 0.520 149 R N 1.644 122.152 120.500 0.013 0.000 2.479 149 R HA 0.138 4.478 4.340 0.000 0.000 0.212 149 R C 2.013 178.351 176.300 0.063 0.000 1.367 149 R CA 1.232 57.367 56.100 0.058 0.000 1.290 149 R CB -1.638 28.703 30.300 0.067 0.000 0.876 149 R HN 1.636 nan 8.270 nan 0.000 0.486 150 G N 0.238 108.994 108.800 -0.073 0.000 2.652 150 G HA2 -0.370 3.590 3.960 0.000 0.000 0.318 150 G HA3 -0.370 3.590 3.960 0.000 0.000 0.318 150 G C 0.428 175.125 174.900 -0.339 0.000 1.295 150 G CA 0.102 44.981 45.100 -0.369 0.000 0.999 150 G HN 0.617 nan 8.290 nan 0.000 0.548 151 G N -1.315 107.093 108.800 -0.655 0.000 2.380 151 G HA2 0.438 4.398 3.960 0.000 0.000 0.242 151 G HA3 0.438 4.398 3.960 0.000 0.000 0.242 151 G C 0.319 175.337 174.900 0.197 0.000 1.298 151 G CA 0.690 45.770 45.100 -0.032 0.000 0.878 151 G HN 0.660 nan 8.290 nan 0.000 0.542 152 Q N -0.049 119.819 119.800 0.113 0.000 2.135 152 Q HA 0.539 4.879 4.340 0.000 0.000 0.231 152 Q C -0.107 175.949 176.000 0.093 0.000 0.817 152 Q CA -0.214 55.650 55.803 0.101 0.000 1.073 152 Q CB 0.499 29.271 28.738 0.057 0.000 1.176 152 Q HN 0.486 nan 8.270 nan 0.000 0.478 153 L N -3.368 117.924 121.223 0.116 0.000 2.888 153 L HA 0.003 4.343 4.340 0.000 0.000 0.301 153 L C -1.116 175.818 176.870 0.107 0.000 0.790 153 L CA -0.278 54.619 54.840 0.095 0.000 1.126 153 L CB 0.030 42.130 42.059 0.069 0.000 1.761 153 L HN -0.303 nan 8.230 nan 0.000 0.355 154 V N 2.418 122.384 119.914 0.086 0.000 5.195 154 V HA -0.185 3.935 4.120 0.000 0.000 0.361 154 V C -0.636 175.515 176.094 0.095 0.000 0.690 154 V CA 0.758 63.109 62.300 0.086 0.000 1.388 154 V CB -1.193 30.698 31.823 0.113 0.000 1.652 154 V HN 0.564 nan 8.190 nan 0.000 0.461 155 R N 4.203 124.745 120.500 0.070 0.000 2.310 155 R HA 0.698 5.038 4.340 0.000 0.000 0.324 155 R C 1.186 177.510 176.300 0.041 0.000 0.955 155 R CA -0.073 56.067 56.100 0.067 0.000 0.830 155 R CB 1.104 31.438 30.300 0.058 0.000 1.154 155 R HN 1.474 nan 8.270 nan 0.000 0.458 156 A N 2.391 125.230 122.820 0.032 0.000 3.183 156 A HA -0.337 3.983 4.320 0.000 0.000 0.277 156 A C 1.190 178.773 177.584 -0.001 0.000 1.180 156 A CA 1.871 53.913 52.037 0.008 0.000 1.022 156 A CB -1.372 17.638 19.000 0.017 0.000 0.923 156 A HN 0.849 nan 8.150 nan 0.000 0.647 157 A N -0.094 122.732 122.820 0.010 0.000 2.626 157 A HA 0.447 4.767 4.320 0.000 0.000 0.238 157 A C 2.287 179.863 177.584 -0.013 0.000 1.641 157 A CA 1.024 53.065 52.037 0.008 0.000 1.449 157 A CB -1.792 17.223 19.000 0.024 0.000 0.888 157 A HN 2.226 nan 8.150 nan 0.000 0.628 158 G N 0.846 109.624 108.800 -0.037 0.000 3.645 158 G HA2 -0.399 3.561 3.960 0.000 0.000 0.296 158 G HA3 -0.399 3.561 3.960 0.000 0.000 0.296 158 G C 1.024 175.889 174.900 -0.058 0.000 1.048 158 G CA 1.464 46.523 45.100 -0.069 0.000 0.970 158 G HN 0.624 nan 8.290 nan 0.000 1.298 159 T N 2.182 116.721 114.554 -0.025 0.000 2.758 159 T HA 0.319 4.669 4.350 0.000 0.000 0.249 159 T C 1.436 176.141 174.700 0.008 0.000 1.011 159 T CA 0.528 62.624 62.100 -0.007 0.000 1.301 159 T CB -0.119 68.750 68.868 0.002 0.000 0.992 159 T HN 0.720 nan 8.240 nan 0.000 0.549 160 S N 3.125 118.836 115.700 0.018 0.000 2.184 160 S HA 0.652 5.122 4.470 0.000 0.000 0.159 160 S C 0.635 175.269 174.600 0.057 0.000 1.364 160 S CA -0.292 57.944 58.200 0.060 0.000 2.236 160 S CB 0.135 63.415 63.200 0.134 0.000 0.365 160 S HN 0.828 nan 8.310 nan 0.000 0.359 161 A N -0.406 122.455 122.820 0.070 0.000 2.469 161 A HA 0.746 5.066 4.320 0.000 0.000 0.299 161 A C -1.757 175.854 177.584 0.046 0.000 1.098 161 A CA -0.874 51.193 52.037 0.049 0.000 0.737 161 A CB 1.516 20.543 19.000 0.045 0.000 1.312 161 A HN 0.487 nan 8.150 nan 0.000 0.414 162 Q N 0.864 120.684 119.800 0.034 0.000 2.932 162 Q HA 0.351 4.691 4.340 0.000 0.000 0.248 162 Q C -0.093 175.922 176.000 0.024 0.000 0.982 162 Q CA -0.596 55.224 55.803 0.029 0.000 0.730 162 Q CB 0.694 29.448 28.738 0.025 0.000 1.249 162 Q HN 0.573 nan 8.270 nan 0.000 0.476 163 V N 1.604 121.531 119.914 0.022 0.000 3.425 163 V HA -0.254 3.866 4.120 0.000 0.000 0.250 163 V C 0.855 176.962 176.094 0.021 0.000 1.175 163 V CA 0.898 63.210 62.300 0.019 0.000 1.368 163 V CB -1.175 30.655 31.823 0.012 0.000 1.306 163 V HN 0.721 nan 8.190 nan 0.000 0.563 164 L N 2.150 123.386 121.223 0.022 0.000 4.283 164 L HA 0.192 4.532 4.340 0.000 0.000 0.255 164 L C 1.134 178.019 176.870 0.024 0.000 1.549 164 L CA 0.943 55.795 54.840 0.021 0.000 1.038 164 L CB -1.424 40.647 42.059 0.019 0.000 1.429 164 L HN 0.740 nan 8.230 nan 0.000 0.438 165 G N 1.619 110.434 108.800 0.025 0.000 3.190 165 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 165 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 165 G C -0.643 174.285 174.900 0.046 0.000 1.033 165 G CA -0.351 44.769 45.100 0.032 0.000 0.797 165 G HN 0.589 nan 8.290 nan 0.000 0.567 166 K N 0.644 121.073 120.400 0.048 0.000 2.306 166 K HA 0.965 5.285 4.320 0.000 0.000 0.236 166 K C -0.810 175.851 176.600 0.102 0.000 1.013 166 K CA -1.141 55.185 56.287 0.065 0.000 0.857 166 K CB 2.434 34.946 32.500 0.020 0.000 1.214 166 K HN 0.334 nan 8.250 nan 0.000 0.449 167 E N 0.312 120.610 120.200 0.163 0.000 2.335 167 E HA 0.268 4.618 4.350 0.000 0.000 0.280 167 E C -0.005 175.971 176.600 -1.040 0.000 0.918 167 E CA -0.299 56.228 56.400 0.211 0.000 0.765 167 E CB 1.421 31.644 29.700 0.872 0.000 1.218 167 E HN 0.959 nan 8.360 nan 0.000 0.425 168 G N 2.425 110.588 108.800 -1.063 0.000 2.441 168 G HA2 -0.381 3.579 3.960 0.000 0.000 0.986 168 G HA3 -0.381 3.579 3.960 0.000 0.000 0.986 168 G C 0.190 174.390 174.900 -1.167 0.000 1.374 168 G CA 0.374 44.752 45.100 -1.204 0.000 0.876 168 G HN 0.587 nan 8.290 nan 0.000 0.505 169 K N 0.395 120.402 120.400 -0.655 0.000 3.287 169 K HA 0.007 4.327 4.320 0.000 0.000 0.246 169 K C -0.480 176.039 176.600 -0.135 0.000 0.637 169 K CA 1.188 57.313 56.287 -0.269 0.000 0.928 169 K CB -0.968 31.486 32.500 -0.077 0.000 0.837 169 K HN 0.539 nan 8.250 nan 0.000 0.421 170 Y N -3.471 116.827 120.300 -0.002 0.000 2.313 170 Y HA 0.357 4.907 4.550 -0.000 0.000 0.320 170 Y C -0.706 175.193 175.900 -0.001 0.000 1.171 170 Y CA -2.054 56.045 58.100 -0.001 0.000 1.093 170 Y CB 0.094 38.554 38.460 -0.000 0.000 1.224 170 Y HN -0.168 nan 8.280 nan 0.000 0.421 171 V N 2.052 122.038 119.914 0.121 0.000 2.435 171 V HA 0.645 4.765 4.120 0.000 0.000 0.290 171 V C 0.003 176.146 176.094 0.083 0.000 1.030 171 V CA -0.977 61.367 62.300 0.074 0.000 0.881 171 V CB 1.641 33.478 31.823 0.023 0.000 0.983 171 V HN 0.864 nan 8.190 nan 0.000 0.445 172 I N 4.603 125.217 120.570 0.074 0.000 2.638 172 I HA 0.486 4.656 4.170 0.000 0.000 0.286 172 I C -0.178 175.962 176.117 0.039 0.000 1.088 172 I CA -0.303 61.031 61.300 0.057 0.000 1.397 172 I CB 1.826 39.857 38.000 0.051 0.000 1.414 172 I HN 0.794 nan 8.210 nan 0.000 0.566 173 V N 3.196 123.130 119.914 0.034 0.000 2.668 173 V HA 0.500 4.620 4.120 0.000 0.000 0.304 173 V C -0.393 175.717 176.094 0.026 0.000 1.071 173 V CA -1.174 61.143 62.300 0.029 0.000 0.894 173 V CB 1.574 33.415 31.823 0.030 0.000 1.008 173 V HN 0.765 nan 8.190 nan 0.000 0.425 174 R N 5.240 125.755 120.500 0.025 0.000 2.351 174 R HA 0.400 4.740 4.340 0.000 0.000 0.318 174 R C 0.007 176.322 176.300 0.025 0.000 1.055 174 R CA -0.562 55.552 56.100 0.023 0.000 0.968 174 R CB -0.181 30.132 30.300 0.021 0.000 0.974 174 R HN 0.867 nan 8.270 nan 0.000 0.439 175 L N 5.869 127.106 121.223 0.022 0.000 2.505 175 L HA 0.093 4.434 4.340 0.000 0.000 0.275 175 L C 1.734 178.618 176.870 0.024 0.000 1.264 175 L CA 0.086 54.940 54.840 0.023 0.000 1.148 175 L CB -1.013 41.058 42.059 0.019 0.000 1.377 175 L HN 0.862 nan 8.230 nan 0.000 0.442 176 A N 2.757 125.595 122.820 0.029 0.000 1.861 176 A HA -0.367 3.953 4.320 0.000 0.000 0.248 176 A C 2.480 180.077 177.584 0.022 0.000 2.075 176 A CA 2.868 54.922 52.037 0.027 0.000 0.818 176 A CB -1.059 17.962 19.000 0.035 0.000 0.844 176 A HN 0.719 nan 8.150 nan 0.000 0.498 177 S N -1.614 114.100 115.700 0.024 0.000 2.407 177 S HA -0.018 4.452 4.470 0.000 0.000 0.244 177 S C 1.373 175.983 174.600 0.016 0.000 1.077 177 S CA 2.406 60.618 58.200 0.020 0.000 1.159 177 S CB -0.567 62.645 63.200 0.020 0.000 1.045 177 S HN 2.087 nan 8.310 nan 0.000 0.438 178 G N 0.150 108.959 108.800 0.016 0.000 4.047 178 G HA2 0.334 4.294 3.960 0.000 0.000 0.230 178 G HA3 0.334 4.294 3.960 0.000 0.000 0.230 178 G C -0.508 174.399 174.900 0.012 0.000 3.044 178 G CA -0.420 44.688 45.100 0.013 0.000 0.881 178 G HN 0.228 nan 8.290 nan 0.000 0.377 179 E N -1.442 118.766 120.200 0.013 0.000 2.000 179 E HA 0.649 4.999 4.350 0.000 0.000 0.219 179 E C -1.329 175.279 176.600 0.013 0.000 1.483 179 E CA -0.532 55.874 56.400 0.011 0.000 0.979 179 E CB 2.023 31.729 29.700 0.010 0.000 1.735 179 E HN 0.538 nan 8.360 nan 0.000 0.555 180 V N 0.362 120.283 119.914 0.011 0.000 3.023 180 V HA 0.619 4.739 4.120 0.000 0.000 0.294 180 V C -0.321 175.779 176.094 0.010 0.000 1.324 180 V CA -0.711 61.596 62.300 0.012 0.000 0.979 180 V CB 2.556 34.386 31.823 0.012 0.000 1.093 180 V HN 0.641 nan 8.190 nan 0.000 0.434 181 R N 2.089 122.597 120.500 0.013 0.000 3.304 181 R HA 0.615 4.955 4.340 0.000 0.000 0.262 181 R C -1.767 174.545 176.300 0.020 0.000 0.972 181 R CA -0.819 55.287 56.100 0.010 0.000 0.829 181 R CB 1.481 31.784 30.300 0.005 0.000 1.583 181 R HN 0.633 nan 8.270 nan 0.000 0.422 182 M N 1.141 120.754 119.600 0.022 0.000 2.602 182 M HA 0.429 4.909 4.480 0.000 0.000 0.312 182 M C 0.135 176.466 176.300 0.050 0.000 1.181 182 M CA -0.615 54.712 55.300 0.046 0.000 0.910 182 M CB 2.200 34.839 32.600 0.065 0.000 1.723 182 M HN 0.507 nan 8.290 nan 0.000 0.459 183 I N 0.424 121.032 120.570 0.063 0.000 6.622 183 I HA 0.373 4.543 4.170 0.000 0.000 0.221 183 I C 0.039 176.202 176.117 0.077 0.000 0.836 183 I CA -0.223 61.110 61.300 0.055 0.000 1.756 183 I CB 0.707 38.730 38.000 0.039 0.000 1.344 183 I HN 0.558 nan 8.210 nan 0.000 0.460 184 L N -2.127 119.133 121.223 0.062 0.000 2.671 184 L HA 0.382 4.722 4.340 0.000 0.000 0.247 184 L C 0.581 177.461 176.870 0.018 0.000 1.042 184 L CA -0.491 54.386 54.840 0.062 0.000 1.109 184 L CB 0.153 42.240 42.059 0.047 0.000 1.594 184 L HN 0.435 nan 8.230 nan 0.000 0.377 185 G N -0.363 108.438 108.800 0.002 0.000 2.937 185 G HA2 -0.056 3.904 3.960 0.000 0.000 0.160 185 G HA3 -0.056 3.904 3.960 0.000 0.000 0.160 185 G C 0.877 175.762 174.900 -0.025 0.000 1.863 185 G CA 0.743 45.827 45.100 -0.027 0.000 0.941 185 G HN 0.610 nan 8.290 nan 0.000 0.419 186 K N -0.704 119.682 120.400 -0.023 0.000 2.144 186 K HA -0.156 4.164 4.320 0.000 0.000 0.209 186 K C 0.795 177.381 176.600 -0.024 0.000 1.047 186 K CA 0.791 57.064 56.287 -0.024 0.000 0.927 186 K CB -0.774 31.714 32.500 -0.021 0.000 0.716 186 K HN 0.436 nan 8.250 nan 0.000 0.454 187 C N 1.757 121.046 119.300 -0.017 0.000 1.232 187 C HA -0.144 4.316 4.460 0.000 0.000 0.483 187 C C 1.024 175.998 174.990 -0.027 0.000 1.396 187 C CA 0.058 59.066 59.018 -0.017 0.000 1.780 187 C CB -1.090 26.648 27.740 -0.004 0.000 3.192 187 C HN 0.508 nan 8.230 nan 0.000 0.543 188 R N 1.874 122.351 120.500 -0.038 0.000 2.948 188 R HA 0.822 5.162 4.340 0.000 0.000 0.216 188 R C -0.190 176.073 176.300 -0.061 0.000 1.557 188 R CA -0.068 56.001 56.100 -0.052 0.000 0.970 188 R CB 0.700 30.961 30.300 -0.065 0.000 2.255 188 R HN 1.147 nan 8.270 nan 0.000 0.527 189 A N 0.323 123.091 122.820 -0.087 0.000 1.532 189 A HA 0.068 4.388 4.320 0.000 0.000 0.391 189 A C -0.651 176.839 177.584 -0.156 0.000 0.375 189 A CA -0.433 51.536 52.037 -0.113 0.000 0.389 189 A CB -0.865 18.091 19.000 -0.075 0.000 2.090 189 A HN 0.640 nan 8.150 nan 0.000 0.395 190 T N 1.207 115.607 114.554 -0.257 0.000 2.767 190 T HA 0.707 5.057 4.350 0.000 0.000 0.288 190 T C 1.067 175.458 174.700 -0.515 0.000 0.963 190 T CA 0.049 61.962 62.100 -0.311 0.000 1.019 190 T CB 0.560 69.254 68.868 -0.290 0.000 0.923 190 T HN 2.136 nan 8.240 nan 0.000 0.468 191 V N 2.703 122.474 119.914 -0.239 0.000 4.131 191 V HA 0.696 4.816 4.120 0.000 0.000 0.262 191 V C 1.342 177.539 176.094 0.171 0.000 0.852 191 V CA 0.337 62.594 62.300 -0.072 0.000 0.830 191 V CB -1.510 30.317 31.823 0.006 0.000 1.159 191 V HN 2.035 nan 8.190 nan 0.000 0.384 192 G N -0.747 108.220 108.800 0.278 0.000 2.814 192 G HA2 -0.098 3.862 3.960 0.000 0.000 0.677 192 G HA3 -0.098 3.862 3.960 0.000 0.000 0.677 192 G C -0.550 174.500 174.900 0.250 0.000 1.429 192 G CA 0.233 45.514 45.100 0.301 0.000 0.868 192 G HN 1.243 nan 8.290 nan 0.000 0.553 193 E N -0.982 119.177 120.200 -0.067 0.000 4.452 193 E HA 0.538 4.888 4.350 0.000 0.000 0.538 193 E C 1.975 178.208 176.600 -0.613 0.000 0.919 193 E CA 0.570 56.825 56.400 -0.242 0.000 3.456 193 E CB -0.219 29.407 29.700 -0.124 0.000 2.092 193 E HN 1.331 nan 8.360 nan 0.000 0.530 194 V N -4.711 114.995 119.914 -0.347 0.000 4.590 194 V HA 0.691 4.811 4.120 0.000 0.000 0.180 194 V C 1.163 177.164 176.094 -0.156 0.000 1.032 194 V CA 0.609 62.732 62.300 -0.295 0.000 1.463 194 V CB -0.444 31.280 31.823 -0.166 0.000 2.093 194 V HN 0.683 nan 8.190 nan 0.000 0.413 195 G N 0.636 109.382 108.800 -0.091 0.000 3.953 195 G HA2 -0.038 3.922 3.960 0.000 0.000 0.175 195 G HA3 -0.038 3.922 3.960 0.000 0.000 0.175 195 G C 0.064 174.950 174.900 -0.024 0.000 0.875 195 G CA 0.082 45.147 45.100 -0.059 0.000 0.908 195 G HN 0.972 nan 8.290 nan 0.000 0.367 196 N N 2.067 120.757 118.700 -0.017 0.000 2.355 196 N HA 0.319 5.059 4.740 0.000 0.000 0.282 196 N C 0.727 176.240 175.510 0.005 0.000 1.374 196 N CA 0.526 53.578 53.050 0.004 0.000 0.929 196 N CB 0.319 38.807 38.487 0.002 0.000 1.278 196 N HN 0.444 nan 8.380 nan 0.000 0.491 197 G N 1.711 110.524 108.800 0.021 0.000 2.687 197 G HA2 0.349 4.309 3.960 0.000 0.000 0.288 197 G HA3 0.349 4.309 3.960 0.000 0.000 0.288 197 G C 1.262 176.171 174.900 0.016 0.000 0.713 197 G CA -0.356 44.756 45.100 0.020 0.000 2.023 197 G HN 1.157 nan 8.290 nan 0.000 0.529 198 G N 2.107 110.913 108.800 0.010 0.000 2.360 198 G HA2 -0.404 3.556 3.960 0.000 0.000 0.302 198 G HA3 -0.404 3.556 3.960 0.000 0.000 0.302 198 G C 1.187 176.098 174.900 0.018 0.000 0.985 198 G CA 0.611 45.718 45.100 0.012 0.000 0.767 198 G HN 0.836 nan 8.290 nan 0.000 0.513 199 R N 0.316 120.826 120.500 0.017 0.000 1.022 199 R HA -0.118 4.222 4.340 0.000 0.000 0.161 199 R C 1.814 178.128 176.300 0.023 0.000 0.425 199 R CA 1.410 57.520 56.100 0.018 0.000 0.262 199 R CB -1.368 28.942 30.300 0.016 0.000 1.734 199 R HN 0.839 nan 8.270 nan 0.000 0.595 200 T N -4.438 110.134 114.554 0.030 0.000 2.864 200 T HA 0.398 4.748 4.350 0.000 0.000 0.276 200 T C 0.331 175.073 174.700 0.069 0.000 1.006 200 T CA -0.549 61.579 62.100 0.047 0.000 0.970 200 T CB 1.341 70.233 68.868 0.039 0.000 1.420 200 T HN 0.217 nan 8.240 nan 0.000 0.601 201 D N 0.369 120.826 120.400 0.094 0.000 3.215 201 D HA -0.257 4.383 4.640 0.000 0.000 0.194 201 D C -0.046 176.362 176.300 0.181 0.000 1.369 201 D CA 1.477 55.545 54.000 0.114 0.000 1.068 201 D CB -0.984 39.856 40.800 0.066 0.000 0.604 201 D HN 1.220 nan 8.370 nan 0.000 0.683 202 K N -0.177 120.310 120.400 0.145 0.000 6.984 202 K HA -0.127 4.193 4.320 0.000 0.000 0.664 202 K C -2.909 173.898 176.600 0.345 0.000 2.558 202 K CA 0.324 56.704 56.287 0.155 0.000 1.934 202 K CB -0.020 32.520 32.500 0.067 0.000 2.338 202 K HN 0.254 nan 8.250 nan 0.000 0.216 203 P HA 0.271 nan 4.420 nan 0.000 0.296 203 P C -0.581 177.047 177.300 0.547 0.000 1.306 203 P CA -0.470 62.830 63.100 0.332 0.000 0.818 203 P CB 0.296 32.070 31.700 0.123 0.000 0.969 204 F N 2.365 122.294 119.950 -0.035 0.000 2.640 204 F HA 0.117 4.644 4.527 -0.000 0.000 0.331 204 F C 1.472 177.257 175.800 -0.024 0.000 1.200 204 F CA -1.848 56.123 58.000 -0.049 0.000 1.278 204 F CB -1.814 37.145 39.000 -0.067 0.000 1.571 204 F HN 0.012 nan 8.300 nan 0.000 0.576 205 V N 0.793 120.795 119.914 0.147 0.000 2.184 205 V HA -0.288 3.832 4.120 0.000 0.000 0.138 205 V C 1.810 177.941 176.094 0.061 0.000 0.755 205 V CA 0.784 63.123 62.300 0.066 0.000 1.148 205 V CB -0.657 31.193 31.823 0.045 0.000 0.710 205 V HN 0.278 nan 8.190 nan 0.000 0.466 206 K N 1.263 121.691 120.400 0.047 0.000 2.589 206 K HA 0.278 4.598 4.320 0.000 0.000 0.195 206 K C 0.577 177.220 176.600 0.071 0.000 1.040 206 K CA 1.077 57.392 56.287 0.045 0.000 0.950 206 K CB -0.926 31.593 32.500 0.031 0.000 0.781 206 K HN 0.767 nan 8.250 nan 0.000 0.486 207 A N -0.452 122.435 122.820 0.112 0.000 3.509 207 A HA 0.784 5.104 4.320 0.000 0.000 0.188 207 A C 0.037 177.834 177.584 0.356 0.000 1.116 207 A CA -0.302 51.858 52.037 0.205 0.000 0.859 207 A CB 0.663 19.777 19.000 0.189 0.000 1.471 207 A HN 0.111 nan 8.150 nan 0.000 0.606 208 G N 0.205 109.553 108.800 0.913 0.000 4.332 208 G HA2 0.356 4.316 3.960 0.000 0.000 0.321 208 G HA3 0.356 4.316 3.960 0.000 0.000 0.321 208 G C 0.127 174.395 174.900 -1.054 0.000 1.439 208 G CA -0.063 45.226 45.100 0.314 0.000 0.900 208 G HN 0.523 nan 8.290 nan 0.000 0.515 209 N N 2.320 120.856 118.700 -0.272 0.000 2.144 209 N HA -0.360 4.380 4.740 0.000 0.000 0.165 209 N C 2.356 177.609 175.510 -0.429 0.000 0.756 209 N CA 2.318 55.167 53.050 -0.336 0.000 0.879 209 N CB -0.150 38.051 38.487 -0.476 0.000 0.975 209 N HN 0.776 nan 8.380 nan 0.000 1.054 210 K N 0.665 120.898 120.400 -0.279 0.000 2.485 210 K HA -0.371 3.949 4.320 0.000 0.000 0.213 210 K C 1.702 178.199 176.600 -0.172 0.000 0.682 210 K CA 2.619 58.803 56.287 -0.172 0.000 0.892 210 K CB -1.854 30.599 32.500 -0.079 0.000 0.376 210 K HN 0.583 nan 8.250 nan 0.000 0.994 211 H N 0.249 119.393 119.070 0.124 0.000 2.153 211 H HA -0.245 4.311 4.556 0.000 0.000 0.230 211 H C 2.087 177.464 175.328 0.080 0.000 1.121 211 H CA 2.378 58.480 56.048 0.090 0.000 1.439 211 H CB -1.765 28.059 29.762 0.102 0.000 1.749 211 H HN 0.539 nan 8.280 nan 0.000 0.752 212 H N 1.087 120.319 119.070 0.270 0.000 2.525 212 H HA -0.169 4.387 4.556 0.000 0.000 0.295 212 H C 2.031 177.368 175.328 0.016 0.000 1.114 212 H CA 1.395 57.533 56.048 0.150 0.000 1.206 212 H CB -0.135 29.698 29.762 0.120 0.000 1.352 212 H HN 0.282 nan 8.280 nan 0.000 0.547 213 K N 0.360 120.796 120.400 0.060 0.000 2.117 213 K HA -0.248 4.072 4.320 0.000 0.000 0.215 213 K C 1.604 178.232 176.600 0.047 0.000 1.053 213 K CA 1.529 57.827 56.287 0.019 0.000 0.935 213 K CB -0.339 32.164 32.500 0.006 0.000 0.719 213 K HN 0.322 nan 8.250 nan 0.000 0.460 214 M N -1.703 117.930 119.600 0.054 0.000 2.835 214 M HA -0.328 4.152 4.480 0.000 0.000 0.161 214 M C -0.829 175.485 176.300 0.022 0.000 0.676 214 M CA 1.302 56.625 55.300 0.039 0.000 0.607 214 M CB -0.688 31.949 32.600 0.062 0.000 2.212 214 M HN -0.002 nan 8.290 nan 0.000 0.291 215 K N 1.289 121.704 120.400 0.025 0.000 2.266 215 K HA 0.611 4.931 4.320 0.000 0.000 0.274 215 K C 0.402 177.014 176.600 0.021 0.000 1.090 215 K CA 0.400 56.697 56.287 0.016 0.000 0.925 215 K CB 0.873 33.378 32.500 0.010 0.000 1.225 215 K HN 0.344 nan 8.250 nan 0.000 0.458 223 N N 1.092 119.813 118.700 0.035 0.000 2.848 223 N HA -0.130 4.610 4.740 0.000 0.000 0.218 223 N C 0.524 176.055 175.510 0.035 0.000 1.230 223 N CA 0.803 53.870 53.050 0.028 0.000 0.998 223 N CB -0.156 38.342 38.487 0.018 0.000 1.056 223 N HN 0.087 nan 8.380 nan 0.000 0.461 224 V N -0.174 119.765 119.914 0.042 0.000 2.787 224 V HA -0.355 3.765 4.120 0.000 0.000 0.165 224 V C 1.162 177.280 176.094 0.040 0.000 2.362 224 V CA 1.331 63.657 62.300 0.044 0.000 1.863 224 V CB -0.044 31.807 31.823 0.046 0.000 1.109 224 V HN 0.481 nan 8.190 nan 0.000 0.502 225 R N -0.068 120.455 120.500 0.039 0.000 3.237 225 R HA 0.818 5.158 4.340 0.000 0.000 0.193 225 R C 0.716 177.039 176.300 0.038 0.000 1.551 225 R CA -0.168 55.955 56.100 0.038 0.000 0.855 225 R CB 0.602 30.923 30.300 0.034 0.000 2.062 225 R HN 1.024 nan 8.270 nan 0.000 0.507 226 G N -1.217 107.603 108.800 0.034 0.000 2.229 226 G HA2 0.129 4.089 3.960 0.000 0.000 0.089 226 G HA3 0.129 4.089 3.960 0.000 0.000 0.089 226 G C 0.273 175.189 174.900 0.026 0.000 0.832 226 G CA 0.423 45.541 45.100 0.030 0.000 1.234 226 G HN 0.838 nan 8.290 nan 0.000 0.466 227 V N -0.768 119.163 119.914 0.029 0.000 0.365 227 V HA -0.263 3.857 4.120 0.000 0.000 0.092 227 V C 2.094 178.196 176.094 0.014 0.000 2.805 227 V CA 2.987 65.302 62.300 0.025 0.000 3.846 227 V CB -1.608 30.229 31.823 0.024 0.000 1.095 227 V HN 2.405 nan 8.190 nan 0.000 1.153 228 A N -0.262 122.565 122.820 0.011 0.000 1.984 228 A HA 0.519 4.839 4.320 0.000 0.000 0.214 228 A C 1.181 178.766 177.584 0.002 0.000 1.173 228 A CA 1.189 53.228 52.037 0.005 0.000 0.673 228 A CB -0.209 18.794 19.000 0.005 0.000 0.830 228 A HN 1.050 nan 8.150 nan 0.000 0.453 229 M N -1.516 118.087 119.600 0.005 0.000 7.319 229 M HA -0.240 4.240 4.480 0.000 0.000 0.275 229 M C -0.895 175.401 176.300 -0.006 0.000 0.480 229 M CA 0.943 56.243 55.300 -0.000 0.000 1.311 229 M CB -0.317 32.281 32.600 -0.004 0.000 0.421 229 M HN 0.409 nan 8.290 nan 0.000 0.253 230 N N 0.544 119.238 118.700 -0.010 0.000 2.682 230 N HA 0.711 5.451 4.740 0.000 0.000 0.252 230 N C -0.497 175.001 175.510 -0.020 0.000 1.081 230 N CA 0.596 53.638 53.050 -0.013 0.000 0.844 230 N CB 1.381 39.862 38.487 -0.010 0.000 1.167 230 N HN 0.713 nan 8.380 nan 0.000 0.523 231 A N 0.727 123.533 122.820 -0.024 0.000 3.438 231 A HA 0.365 4.685 4.320 0.000 0.000 0.089 231 A C -0.920 176.644 177.584 -0.033 0.000 1.331 231 A CA 0.396 52.413 52.037 -0.032 0.000 1.443 231 A CB -0.287 18.686 19.000 -0.046 0.000 1.232 231 A HN 1.172 nan 8.150 nan 0.000 0.553 232 V N -1.558 118.331 119.914 -0.041 0.000 5.687 232 V HA 0.179 4.299 4.120 0.000 0.000 0.406 232 V C -0.472 175.590 176.094 -0.053 0.000 1.312 232 V CA 0.834 63.111 62.300 -0.038 0.000 2.247 232 V CB -1.663 30.140 31.823 -0.032 0.000 0.116 232 V HN 0.775 nan 8.190 nan 0.000 0.470 233 D N 0.920 121.276 120.400 -0.073 0.000 2.188 233 D HA 0.246 4.886 4.640 0.000 0.000 0.239 233 D C 0.594 176.817 176.300 -0.130 0.000 1.059 233 D CA 1.487 55.387 54.000 -0.167 0.000 0.931 233 D CB 0.149 40.802 40.800 -0.246 0.000 1.011 233 D HN 0.837 nan 8.370 nan 0.000 0.424 234 H N -0.530 118.556 119.070 0.025 0.000 2.499 234 H HA 0.329 4.885 4.556 -0.000 0.000 0.340 234 H C -2.013 173.353 175.328 0.062 0.000 1.148 234 H CA -2.100 53.970 56.048 0.037 0.000 1.215 234 H CB 1.578 31.359 29.762 0.032 0.000 1.529 234 H HN -0.020 nan 8.280 nan 0.000 0.510 235 P HA -0.262 nan 4.420 nan 0.000 0.271 235 P C -0.361 177.099 177.300 0.266 0.000 1.164 235 P CA 0.757 63.973 63.100 0.193 0.000 0.758 235 P CB 0.139 31.910 31.700 0.118 0.000 0.769 236 F N 0.373 120.344 119.950 0.035 0.000 2.305 236 F HA -0.118 4.409 4.527 -0.000 0.000 0.161 236 F C 1.200 177.021 175.800 0.035 0.000 1.027 236 F CA 1.987 60.003 58.000 0.027 0.000 0.799 236 F CB -1.253 37.759 39.000 0.019 0.000 0.735 236 F HN 0.492 nan 8.300 nan 0.000 0.809 237 G N 0.000 108.852 108.800 0.087 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.138 45.100 0.063 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925