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 1qyu_1_A DATA FIRST_RESID 77 DATA SEQUENCE FEPQDIPLDI VYEDEDIIII NKPRDLVVHP GAGNPDGTVL NALLHYYPPI DATA SEQUENCE ADVPRAGIVH RLDKDTTGLX VVAKTVPAQT RLVESLQRRE ITREYEAVAI DATA SEQUENCE GHXTAGGTVD EPISRHPTKR THXAVHPMGK PAVTHYRIXE HFRVHTRLRL DATA SEQUENCE RLETGRTHQI RVHXAHITHP LVGDPVYGGR PRPPKGASEA FISTLRKFDR DATA SEQUENCE QALHATXLRL YHPISGIEXE WHAPIPQDXV ELIEVXRADF EEHKDEVDWL 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 77 F HA 0.000 nan 4.527 nan 0.000 0.279 77 F C 0.000 175.787 175.800 -0.022 0.000 0.967 77 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 77 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 78 E N 2.423 122.674 120.200 0.085 0.000 2.222 78 E HA 0.451 4.801 4.350 0.000 0.000 0.272 78 E C -2.486 174.136 176.600 0.036 0.000 0.982 78 E CA -1.836 54.600 56.400 0.060 0.000 0.842 78 E CB 1.415 31.141 29.700 0.043 0.000 1.144 78 E HN -0.063 nan 8.360 nan 0.000 0.397 79 P HA 0.098 nan 4.420 nan 0.000 0.275 79 P C -0.883 176.457 177.300 0.068 0.000 1.227 79 P CA -0.002 63.150 63.100 0.087 0.000 0.781 79 P CB 0.899 32.672 31.700 0.122 0.000 0.906 80 Q N 0.745 120.568 119.800 0.037 0.000 2.331 80 Q HA 0.201 4.541 4.340 0.000 0.000 0.272 80 Q C -0.759 175.088 176.000 -0.254 0.000 1.062 80 Q CA -0.729 55.031 55.803 -0.072 0.000 0.806 80 Q CB 1.939 30.636 28.738 -0.069 0.000 1.312 80 Q HN 0.374 nan 8.270 nan 0.000 0.431 81 D N 3.187 123.321 120.400 -0.444 0.000 2.489 81 D HA 0.146 4.786 4.640 0.000 0.000 0.237 81 D C -1.003 175.113 176.300 -0.306 0.000 1.212 81 D CA 0.401 53.980 54.000 -0.703 0.000 1.058 81 D CB -0.263 40.259 40.800 -0.463 0.000 1.098 81 D HN 0.368 nan 8.370 nan 0.000 0.509 82 I N 4.104 124.548 120.570 -0.211 0.000 2.439 82 I HA 0.251 4.421 4.170 0.000 0.000 0.283 82 I C -2.114 173.974 176.117 -0.048 0.000 1.023 82 I CA -2.177 59.066 61.300 -0.096 0.000 1.100 82 I CB 2.038 39.998 38.000 -0.066 0.000 1.238 82 I HN 0.021 nan 8.210 nan 0.000 0.445 83 P HA 0.201 nan 4.420 nan 0.000 0.264 83 P C -0.966 176.306 177.300 -0.047 0.000 1.193 83 P CA 0.171 63.252 63.100 -0.031 0.000 0.763 83 P CB 0.516 32.198 31.700 -0.030 0.000 0.810 84 L N 2.514 123.690 121.223 -0.077 0.000 2.362 84 L HA 0.395 4.735 4.340 0.000 0.000 0.271 84 L C 0.209 177.007 176.870 -0.121 0.000 1.002 84 L CA -0.798 53.980 54.840 -0.103 0.000 0.818 84 L CB 1.884 43.856 42.059 -0.146 0.000 1.298 84 L HN 0.241 nan 8.230 nan 0.000 0.420 85 D N 3.652 123.997 120.400 -0.092 0.000 2.479 85 D HA 0.281 4.921 4.640 0.000 0.000 0.218 85 D C -0.276 175.963 176.300 -0.102 0.000 1.131 85 D CA -0.193 53.759 54.000 -0.079 0.000 0.916 85 D CB 0.315 41.091 40.800 -0.040 0.000 1.022 85 D HN 0.243 nan 8.370 nan 0.000 0.515 86 I N 4.132 124.617 120.570 -0.142 0.000 2.363 86 I HA 0.001 4.171 4.170 0.000 0.000 0.292 86 I C 1.480 177.538 176.117 -0.099 0.000 1.075 86 I CA -0.506 60.700 61.300 -0.158 0.000 1.333 86 I CB 1.569 39.430 38.000 -0.231 0.000 1.415 86 I HN 0.190 nan 8.210 nan 0.000 0.502 87 V N 6.965 126.821 119.914 -0.097 0.000 2.649 87 V HA -0.074 4.046 4.120 0.000 0.000 0.248 87 V C 0.023 176.131 176.094 0.024 0.000 1.054 87 V CA 0.907 63.181 62.300 -0.044 0.000 1.073 87 V CB -0.478 31.290 31.823 -0.091 0.000 0.699 87 V HN 0.723 nan 8.190 nan 0.000 0.463 88 Y N -0.352 119.807 120.300 -0.235 0.000 2.558 88 Y HA 0.618 5.168 4.550 0.000 0.000 0.333 88 Y C -1.052 174.755 175.900 -0.155 0.000 1.125 88 Y CA -1.088 56.916 58.100 -0.160 0.000 1.039 88 Y CB 1.601 39.914 38.460 -0.245 0.000 1.331 88 Y HN 0.116 nan 8.280 nan 0.000 0.456 89 E N 4.076 123.791 120.200 -0.808 0.000 2.347 89 E HA 0.380 4.730 4.350 0.000 0.000 0.285 89 E C -2.051 174.167 176.600 -0.638 0.000 0.925 89 E CA -0.604 55.472 56.400 -0.541 0.000 0.779 89 E CB 1.703 31.259 29.700 -0.241 0.000 1.233 89 E HN 0.741 nan 8.360 nan 0.000 0.414 90 D N 1.679 121.878 120.400 -0.334 0.000 2.846 90 D HA 0.177 4.817 4.640 0.000 0.000 0.273 90 D C 0.513 176.785 176.300 -0.047 0.000 1.145 90 D CA -0.444 53.467 54.000 -0.148 0.000 1.091 90 D CB 0.203 41.039 40.800 0.060 0.000 1.364 90 D HN 0.434 nan 8.370 nan 0.000 0.613 91 E N -0.722 119.490 120.200 0.021 0.000 2.204 91 E HA -0.096 4.254 4.350 0.000 0.000 0.195 91 E C 0.314 176.943 176.600 0.049 0.000 0.990 91 E CA 1.188 57.600 56.400 0.019 0.000 0.821 91 E CB -0.028 29.699 29.700 0.045 0.000 0.750 91 E HN 0.389 nan 8.360 nan 0.000 0.477 92 D N -0.060 120.413 120.400 0.122 0.000 2.469 92 D HA 0.142 4.782 4.640 0.000 0.000 0.240 92 D C 1.029 177.353 176.300 0.040 0.000 1.087 92 D CA 0.233 54.292 54.000 0.098 0.000 0.876 92 D CB 1.024 41.914 40.800 0.151 0.000 1.160 92 D HN 0.205 nan 8.370 nan 0.000 0.497 93 I N -2.080 118.526 120.570 0.060 0.000 3.074 93 I HA 0.552 4.722 4.170 0.000 0.000 0.310 93 I C -1.390 174.736 176.117 0.015 0.000 1.153 93 I CA -1.142 60.173 61.300 0.025 0.000 0.993 93 I CB 2.785 40.789 38.000 0.006 0.000 1.237 93 I HN -0.361 nan 8.210 nan 0.000 0.443 94 I N 4.059 124.617 120.570 -0.021 0.000 2.533 94 I HA 0.452 4.622 4.170 0.000 0.000 0.290 94 I C -0.994 175.052 176.117 -0.119 0.000 1.056 94 I CA -0.724 60.540 61.300 -0.059 0.000 1.057 94 I CB 2.316 40.299 38.000 -0.029 0.000 1.240 94 I HN 0.364 nan 8.210 nan 0.000 0.423 95 I N 6.881 127.328 120.570 -0.204 0.000 2.378 95 I HA 0.505 4.675 4.170 0.000 0.000 0.291 95 I C -0.104 175.876 176.117 -0.228 0.000 0.992 95 I CA -0.539 60.559 61.300 -0.336 0.000 1.154 95 I CB 1.603 39.122 38.000 -0.801 0.000 1.315 95 I HN 0.482 nan 8.210 nan 0.000 0.448 96 I N 3.204 123.677 120.570 -0.161 0.000 2.785 96 I HA 0.612 4.782 4.170 0.000 0.000 0.302 96 I C -0.605 175.456 176.117 -0.094 0.000 1.069 96 I CA -0.778 60.451 61.300 -0.119 0.000 1.045 96 I CB 2.476 40.421 38.000 -0.091 0.000 1.236 96 I HN 0.363 nan 8.210 nan 0.000 0.429 97 N N 4.181 122.844 118.700 -0.062 0.000 2.501 97 N HA 0.255 4.995 4.740 0.000 0.000 0.245 97 N C -1.168 174.336 175.510 -0.011 0.000 0.974 97 N CA -0.388 52.649 53.050 -0.022 0.000 0.941 97 N CB 1.108 39.607 38.487 0.020 0.000 1.122 97 N HN 0.720 nan 8.380 nan 0.000 0.507 98 K N 4.777 125.168 120.400 -0.015 0.000 2.297 98 K HA 0.347 4.667 4.320 0.000 0.000 0.286 98 K C -2.247 174.367 176.600 0.023 0.000 1.053 98 K CA -1.421 54.862 56.287 -0.007 0.000 0.940 98 K CB 0.899 33.387 32.500 -0.019 0.000 1.019 98 K HN 0.415 nan 8.250 nan 0.000 0.475 99 P HA 0.141 nan 4.420 nan 0.000 0.282 99 P C -0.983 176.322 177.300 0.008 0.000 1.287 99 P CA -0.514 62.596 63.100 0.017 0.000 0.792 99 P CB 0.729 32.429 31.700 -0.001 0.000 1.163 100 R N -0.716 119.782 120.500 -0.004 0.000 2.747 100 R HA 0.153 4.493 4.340 0.000 0.000 0.278 100 R C -0.050 176.233 176.300 -0.029 0.000 1.153 100 R CA -0.186 55.901 56.100 -0.022 0.000 1.206 100 R CB -0.866 29.402 30.300 -0.054 0.000 1.161 100 R HN 0.382 nan 8.270 nan 0.000 0.589 101 D N -1.298 119.080 120.400 -0.036 0.000 2.751 101 D HA -0.170 4.470 4.640 0.000 0.000 0.233 101 D C -1.576 174.707 176.300 -0.028 0.000 1.149 101 D CA 1.074 55.053 54.000 -0.035 0.000 0.682 101 D CB -0.469 40.306 40.800 -0.041 0.000 1.068 101 D HN 0.356 nan 8.370 nan 0.000 0.429 102 L N 0.382 121.593 121.223 -0.020 0.000 2.518 102 L HA 0.447 4.787 4.340 0.000 0.000 0.262 102 L C -0.802 176.061 176.870 -0.011 0.000 0.982 102 L CA -0.860 53.968 54.840 -0.020 0.000 0.873 102 L CB 1.713 43.760 42.059 -0.020 0.000 1.198 102 L HN -0.101 nan 8.230 nan 0.000 0.427 103 V N 5.551 125.458 119.914 -0.013 0.000 2.715 103 V HA 0.101 4.221 4.120 0.000 0.000 0.299 103 V C 1.280 177.372 176.094 -0.002 0.000 1.054 103 V CA -0.034 62.265 62.300 -0.000 0.000 1.077 103 V CB 1.350 33.169 31.823 -0.005 0.000 0.972 103 V HN 0.661 nan 8.190 nan 0.000 0.484 104 V N 2.583 122.512 119.914 0.025 0.000 2.446 104 V HA -0.006 4.114 4.120 0.000 0.000 0.244 104 V C 0.771 176.899 176.094 0.056 0.000 1.039 104 V CA 1.340 63.663 62.300 0.038 0.000 1.045 104 V CB -0.362 31.497 31.823 0.060 0.000 0.681 104 V HN 0.916 nan 8.190 nan 0.000 0.459 105 H N -0.139 118.910 119.070 -0.034 0.000 2.679 105 H HA 0.366 4.922 4.556 0.000 0.000 0.360 105 H C -2.842 172.435 175.328 -0.086 0.000 1.105 105 H CA -2.240 53.771 56.048 -0.062 0.000 1.196 105 H CB 2.420 32.181 29.762 -0.002 0.000 1.636 105 H HN 0.077 nan 8.280 nan 0.000 0.531 106 P HA 0.206 nan 4.420 nan 0.000 0.266 106 P C -0.194 177.163 177.300 0.095 0.000 1.186 106 P CA 0.538 63.500 63.100 -0.229 0.000 0.767 106 P CB 0.698 32.062 31.700 -0.560 0.000 0.820 107 G N 0.007 108.848 108.800 0.068 0.000 2.489 107 G HA2 0.511 4.471 3.960 0.000 0.000 0.305 107 G HA3 0.511 4.471 3.960 0.000 0.000 0.305 107 G C -1.467 173.471 174.900 0.063 0.000 1.311 107 G CA -0.259 44.903 45.100 0.104 0.000 0.813 107 G HN 0.467 nan 8.290 nan 0.000 0.480 108 A N -0.647 122.209 122.820 0.059 0.000 2.537 108 A HA 0.531 4.851 4.320 0.000 0.000 0.260 108 A C 1.609 179.213 177.584 0.033 0.000 1.082 108 A CA 1.709 53.772 52.037 0.043 0.000 0.765 108 A CB -0.764 18.259 19.000 0.039 0.000 1.019 108 A HN 2.798 nan 8.150 nan 0.000 0.507 109 G N 2.175 110.989 108.800 0.024 0.000 2.234 109 G HA2 -0.207 3.753 3.960 0.000 0.000 0.235 109 G HA3 -0.207 3.753 3.960 0.000 0.000 0.235 109 G C 0.026 174.931 174.900 0.007 0.000 0.997 109 G CA 0.177 45.286 45.100 0.016 0.000 0.623 109 G HN 0.846 nan 8.290 nan 0.000 0.514 110 N N 0.962 119.666 118.700 0.007 0.000 2.750 110 N HA 0.291 5.031 4.740 0.000 0.000 0.253 110 N C -1.931 173.561 175.510 -0.030 0.000 1.408 110 N CA -0.589 52.453 53.050 -0.013 0.000 0.780 110 N CB 2.383 40.862 38.487 -0.013 0.000 1.191 110 N HN 0.226 nan 8.380 nan 0.000 0.511 111 P HA -0.099 nan 4.420 nan 0.000 0.221 111 P C -0.138 177.108 177.300 -0.090 0.000 1.150 111 P CA 1.458 64.541 63.100 -0.028 0.000 0.800 111 P CB 0.626 32.326 31.700 -0.001 0.000 0.787 112 D N -3.627 116.718 120.400 -0.093 0.000 3.057 112 D HA 0.312 4.952 4.640 0.000 0.000 0.328 112 D C 0.522 176.759 176.300 -0.104 0.000 1.317 112 D CA -0.136 53.789 54.000 -0.125 0.000 0.973 112 D CB -0.341 40.409 40.800 -0.084 0.000 1.424 112 D HN 0.039 nan 8.370 nan 0.000 0.569 113 G N -0.497 108.245 108.800 -0.096 0.000 2.160 113 G HA2 -0.129 3.831 3.960 0.000 0.000 0.251 113 G HA3 -0.129 3.831 3.960 0.000 0.000 0.251 113 G C 0.389 175.241 174.900 -0.080 0.000 1.008 113 G CA 1.130 46.184 45.100 -0.077 0.000 0.724 113 G HN 1.143 nan 8.290 nan 0.000 0.514 114 T N -4.090 110.398 114.554 -0.110 0.000 2.923 114 T HA 0.648 4.998 4.350 0.000 0.000 0.281 114 T C 1.502 176.154 174.700 -0.080 0.000 0.995 114 T CA 0.135 62.174 62.100 -0.102 0.000 0.985 114 T CB 1.849 70.625 68.868 -0.153 0.000 1.114 114 T HN 0.487 nan 8.240 nan 0.000 0.548 115 V N 1.067 120.950 119.914 -0.052 0.000 2.392 115 V HA -0.106 4.014 4.120 0.000 0.000 0.249 115 V C 2.587 178.669 176.094 -0.021 0.000 1.059 115 V CA 1.990 64.276 62.300 -0.023 0.000 1.051 115 V CB -1.157 30.665 31.823 -0.001 0.000 0.658 115 V HN 0.817 nan 8.190 nan 0.000 0.455 116 L N 0.382 121.565 121.223 -0.066 0.000 2.042 116 L HA -0.265 4.075 4.340 0.000 0.000 0.210 116 L C 2.224 179.051 176.870 -0.071 0.000 1.076 116 L CA 2.369 57.161 54.840 -0.081 0.000 0.749 116 L CB -0.469 41.444 42.059 -0.243 0.000 0.893 116 L HN 0.423 nan 8.230 nan 0.000 0.432 117 N N -0.010 118.619 118.700 -0.118 0.000 2.120 117 N HA -0.141 4.599 4.740 0.000 0.000 0.188 117 N C 1.868 177.389 175.510 0.018 0.000 1.024 117 N CA 1.294 54.303 53.050 -0.068 0.000 0.852 117 N CB -0.331 38.095 38.487 -0.101 0.000 1.003 117 N HN 0.486 nan 8.380 nan 0.000 0.424 118 A N 0.782 123.613 122.820 0.018 0.000 1.930 118 A HA -0.037 4.283 4.320 0.000 0.000 0.217 118 A C 2.100 179.785 177.584 0.167 0.000 1.175 118 A CA 0.937 53.019 52.037 0.075 0.000 0.627 118 A CB -0.612 18.405 19.000 0.028 0.000 0.815 118 A HN 0.190 nan 8.150 nan 0.000 0.443 119 L N -0.754 120.551 121.223 0.135 0.000 2.109 119 L HA -0.114 4.226 4.340 0.000 0.000 0.207 119 L C 2.451 179.437 176.870 0.193 0.000 1.086 119 L CA 0.799 55.759 54.840 0.199 0.000 0.760 119 L CB -0.425 41.726 42.059 0.153 0.000 0.910 119 L HN 0.361 nan 8.230 nan 0.000 0.437 120 L N -0.943 120.357 121.223 0.128 0.000 2.131 120 L HA -0.261 4.079 4.340 0.000 0.000 0.210 120 L C 2.584 179.512 176.870 0.098 0.000 1.092 120 L CA 1.191 56.083 54.840 0.087 0.000 0.759 120 L CB -0.563 41.538 42.059 0.069 0.000 0.903 120 L HN 0.364 nan 8.230 nan 0.000 0.435 121 H N -1.258 117.852 119.070 0.067 0.000 2.343 121 H HA -0.224 4.332 4.556 0.000 0.000 0.303 121 H C 2.176 177.572 175.328 0.113 0.000 1.068 121 H CA 1.635 57.724 56.048 0.069 0.000 1.359 121 H CB -0.153 29.650 29.762 0.068 0.000 1.402 121 H HN 0.240 nan 8.280 nan 0.000 0.515 122 Y N 0.045 120.391 120.300 0.077 0.000 2.145 122 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 122 Y C 0.226 176.179 175.900 0.089 0.000 1.145 122 Y CA 1.634 59.760 58.100 0.044 0.000 1.148 122 Y CB -0.237 38.284 38.460 0.101 0.000 0.981 122 Y HN 0.367 nan 8.280 nan 0.000 0.507 123 Y N 0.709 120.855 120.300 -0.256 0.000 2.592 123 Y HA 0.326 4.876 4.550 -0.000 0.000 0.354 123 Y C -2.203 173.619 175.900 -0.129 0.000 1.063 123 Y CA -2.641 55.271 58.100 -0.314 0.000 1.205 123 Y CB 1.035 39.322 38.460 -0.290 0.000 1.106 123 Y HN -0.076 nan 8.280 nan 0.000 0.649 124 P HA -0.192 nan 4.420 nan 0.000 0.218 124 P C -1.547 175.542 177.300 -0.352 0.000 1.154 124 P CA 1.793 64.750 63.100 -0.238 0.000 0.872 124 P CB -0.595 30.993 31.700 -0.186 0.000 0.790 125 P HA -0.094 nan 4.420 nan 0.000 0.226 125 P C 1.389 178.424 177.300 -0.442 0.000 1.146 125 P CA 0.934 63.685 63.100 -0.582 0.000 0.773 125 P CB -0.530 30.685 31.700 -0.807 0.000 0.772 126 I N -1.175 119.141 120.570 -0.424 0.000 3.001 126 I HA -0.143 4.027 4.170 0.000 0.000 0.268 126 I C 1.813 177.916 176.117 -0.023 0.000 1.267 126 I CA 0.356 61.609 61.300 -0.078 0.000 1.472 126 I CB -0.070 38.004 38.000 0.123 0.000 1.089 126 I HN -0.078 nan 8.210 nan 0.000 0.468 127 A N 0.053 122.837 122.820 -0.060 0.000 2.019 127 A HA -0.216 4.104 4.320 0.000 0.000 0.219 127 A C 1.737 179.320 177.584 -0.003 0.000 1.164 127 A CA 1.724 53.756 52.037 -0.008 0.000 0.644 127 A CB -0.414 18.573 19.000 -0.022 0.000 0.805 127 A HN 0.425 nan 8.150 nan 0.000 0.449 128 D N -0.472 119.912 120.400 -0.027 0.000 2.363 128 D HA 0.102 4.742 4.640 0.000 0.000 0.226 128 D C -0.032 176.274 176.300 0.011 0.000 1.020 128 D CA 0.396 54.388 54.000 -0.013 0.000 0.892 128 D CB 0.167 40.950 40.800 -0.027 0.000 0.900 128 D HN 0.196 nan 8.370 nan 0.000 0.531 129 V N 1.952 121.882 119.914 0.028 0.000 2.435 129 V HA 0.221 4.341 4.120 0.000 0.000 0.290 129 V C -2.181 173.950 176.094 0.061 0.000 1.030 129 V CA -2.039 60.289 62.300 0.048 0.000 0.881 129 V CB 1.696 33.559 31.823 0.067 0.000 0.983 129 V HN -0.185 nan 8.190 nan 0.000 0.445 130 P HA 0.016 nan 4.420 nan 0.000 0.260 130 P C 0.519 177.879 177.300 0.100 0.000 1.172 130 P CA 0.369 63.508 63.100 0.066 0.000 0.760 130 P CB 0.070 31.798 31.700 0.047 0.000 0.773 131 R N 4.084 124.672 120.500 0.147 0.000 3.741 131 R HA -0.267 4.073 4.340 0.000 0.000 0.292 131 R C 0.387 176.807 176.300 0.200 0.000 1.176 131 R CA 0.613 56.851 56.100 0.230 0.000 0.794 131 R CB -2.096 28.320 30.300 0.193 0.000 1.213 131 R HN 0.641 nan 8.270 nan 0.000 0.494 132 A N -2.156 120.758 122.820 0.157 0.000 2.822 132 A HA -0.133 4.187 4.320 0.000 0.000 0.287 132 A C 1.513 179.171 177.584 0.123 0.000 1.479 132 A CA 1.847 53.962 52.037 0.130 0.000 0.779 132 A CB -2.092 16.985 19.000 0.128 0.000 1.022 132 A HN 2.066 nan 8.150 nan 0.000 0.532 133 G N -2.267 106.599 108.800 0.109 0.000 2.205 133 G HA2 -0.269 3.691 3.960 0.000 0.000 0.261 133 G HA3 -0.269 3.691 3.960 0.000 0.000 0.261 133 G C 0.252 175.205 174.900 0.088 0.000 0.980 133 G CA 0.326 45.482 45.100 0.093 0.000 0.632 133 G HN 1.530 nan 8.290 nan 0.000 0.533 134 I N 2.028 122.665 120.570 0.112 0.000 2.578 134 I HA 0.178 4.348 4.170 0.000 0.000 0.286 134 I C 1.976 178.152 176.117 0.098 0.000 1.126 134 I CA 0.449 61.822 61.300 0.121 0.000 1.380 134 I CB 0.957 39.050 38.000 0.155 0.000 1.408 134 I HN 0.176 nan 8.210 nan 0.000 0.532 135 V N 3.637 123.603 119.914 0.087 0.000 2.795 135 V HA 0.158 4.278 4.120 0.000 0.000 0.243 135 V C 0.630 176.783 176.094 0.098 0.000 1.069 135 V CA 0.446 62.763 62.300 0.027 0.000 1.089 135 V CB -0.687 31.076 31.823 -0.100 0.000 0.756 135 V HN 0.849 nan 8.190 nan 0.000 0.471 136 H N -0.595 118.491 119.070 0.027 0.000 2.985 136 H HA 0.846 5.402 4.556 0.000 0.000 0.360 136 H C -0.968 174.382 175.328 0.036 0.000 1.221 136 H CA -1.418 54.648 56.048 0.031 0.000 1.121 136 H CB 1.936 31.719 29.762 0.035 0.000 1.854 136 H HN 0.155 nan 8.280 nan 0.000 0.551 137 R N 0.754 121.297 120.500 0.071 0.000 2.930 137 R HA 0.631 4.971 4.340 0.000 0.000 0.257 137 R C -1.274 175.004 176.300 -0.036 0.000 1.107 137 R CA -1.102 55.000 56.100 0.003 0.000 0.999 137 R CB 2.274 32.602 30.300 0.047 0.000 1.209 137 R HN 0.425 nan 8.270 nan 0.000 0.486 138 L N 0.549 121.765 121.223 -0.012 0.000 2.409 138 L HA 0.357 4.697 4.340 0.000 0.000 0.262 138 L C -0.836 176.058 176.870 0.041 0.000 0.992 138 L CA -1.169 53.682 54.840 0.018 0.000 0.817 138 L CB 2.366 44.424 42.059 -0.003 0.000 1.350 138 L HN 0.472 nan 8.230 nan 0.000 0.411 139 D N 1.342 121.779 120.400 0.061 0.000 2.390 139 D HA -0.043 4.597 4.640 0.000 0.000 0.236 139 D C 0.852 177.175 176.300 0.038 0.000 1.189 139 D CA 0.141 54.182 54.000 0.068 0.000 0.887 139 D CB 1.067 41.900 40.800 0.056 0.000 1.198 139 D HN 0.460 nan 8.370 nan 0.000 0.444 140 K N 0.715 121.135 120.400 0.033 0.000 2.059 140 K HA -0.205 4.115 4.320 0.000 0.000 0.212 140 K C 0.269 176.867 176.600 -0.003 0.000 1.050 140 K CA 1.499 57.793 56.287 0.011 0.000 0.927 140 K CB 0.138 32.642 32.500 0.007 0.000 0.714 140 K HN 0.311 nan 8.250 nan 0.000 0.447 141 D N 0.429 120.821 120.400 -0.012 0.000 2.358 141 D HA 0.057 4.697 4.640 0.000 0.000 0.224 141 D C -0.467 175.834 176.300 0.001 0.000 1.123 141 D CA 0.270 54.254 54.000 -0.026 0.000 0.833 141 D CB 0.764 41.528 40.800 -0.059 0.000 0.946 141 D HN 0.110 nan 8.370 nan 0.000 0.505 142 T N 0.562 115.133 114.554 0.029 0.000 2.829 142 T HA 0.386 4.736 4.350 0.000 0.000 0.282 142 T C 0.561 175.311 174.700 0.083 0.000 0.990 142 T CA -0.491 61.652 62.100 0.071 0.000 1.028 142 T CB 1.780 70.694 68.868 0.077 0.000 0.951 142 T HN 0.061 nan 8.240 nan 0.000 0.460 143 T N -0.033 114.608 114.554 0.146 0.000 2.952 143 T HA 0.901 5.251 4.350 0.000 0.000 0.286 143 T C 0.311 175.057 174.700 0.078 0.000 1.024 143 T CA -0.288 61.918 62.100 0.177 0.000 1.029 143 T CB 1.662 70.716 68.868 0.310 0.000 1.094 143 T HN 1.083 nan 8.240 nan 0.000 0.515 144 G N 0.149 108.947 108.800 -0.003 0.000 2.347 144 G HA2 0.226 4.186 3.960 0.000 0.000 0.341 144 G HA3 0.226 4.186 3.960 0.000 0.000 0.341 144 G C -1.002 173.789 174.900 -0.180 0.000 1.287 144 G CA -0.781 44.154 45.100 -0.274 0.000 0.984 144 G HN 0.891 nan 8.290 nan 0.000 0.526 148 V N 5.034 124.950 119.914 0.004 0.000 2.656 148 V HA 0.924 5.044 4.120 0.000 0.000 0.307 148 V C 0.442 176.545 176.094 0.015 0.000 1.051 148 V CA -0.021 62.298 62.300 0.031 0.000 0.893 148 V CB 1.850 33.703 31.823 0.051 0.000 0.999 148 V HN 1.418 nan 8.190 nan 0.000 0.426 149 A N 3.492 126.329 122.820 0.028 0.000 2.310 149 A HA 0.588 4.908 4.320 0.000 0.000 0.299 149 A C 0.717 178.345 177.584 0.072 0.000 1.147 149 A CA -0.413 51.642 52.037 0.028 0.000 0.818 149 A CB 0.598 19.611 19.000 0.021 0.000 1.096 149 A HN 0.887 nan 8.150 nan 0.000 0.495 150 K N 0.410 120.856 120.400 0.077 0.000 2.361 150 K HA 0.087 4.407 4.320 0.000 0.000 0.194 150 K C 0.302 177.001 176.600 0.165 0.000 1.032 150 K CA 1.060 57.435 56.287 0.146 0.000 1.048 150 K CB 0.327 32.871 32.500 0.073 0.000 0.842 150 K HN 0.878 nan 8.250 nan 0.000 0.526 151 T N -3.550 111.065 114.554 0.101 0.000 2.883 151 T HA 0.257 4.607 4.350 0.000 0.000 0.296 151 T C 1.199 175.934 174.700 0.058 0.000 1.117 151 T CA -0.891 61.259 62.100 0.084 0.000 1.006 151 T CB 1.786 70.701 68.868 0.077 0.000 1.191 151 T HN -0.250 nan 8.240 nan 0.000 0.508 152 V N 1.304 121.247 119.914 0.047 0.000 2.343 152 V HA -0.003 4.117 4.120 0.000 0.000 0.247 152 V C -0.743 175.370 176.094 0.031 0.000 1.051 152 V CA 1.431 63.752 62.300 0.036 0.000 1.036 152 V CB -1.688 30.152 31.823 0.029 0.000 0.654 152 V HN 0.713 nan 8.190 nan 0.000 0.451 153 P HA -0.126 nan 4.420 nan 0.000 0.216 153 P C 1.713 179.030 177.300 0.027 0.000 1.153 153 P CA 1.960 65.079 63.100 0.031 0.000 0.848 153 P CB -0.120 31.603 31.700 0.038 0.000 0.787 154 A N -0.287 122.550 122.820 0.028 0.000 1.898 154 A HA -0.228 4.092 4.320 0.000 0.000 0.216 154 A C 2.396 179.978 177.584 -0.002 0.000 1.181 154 A CA 1.383 53.425 52.037 0.007 0.000 0.620 154 A CB -1.375 17.627 19.000 0.003 0.000 0.819 154 A HN 0.109 nan 8.150 nan 0.000 0.442 155 Q N -0.068 119.739 119.800 0.012 0.000 2.050 155 Q HA -0.159 4.182 4.340 0.000 0.000 0.202 155 Q C 2.008 178.011 176.000 0.006 0.000 0.980 155 Q CA 2.416 58.225 55.803 0.010 0.000 0.840 155 Q CB -0.652 28.102 28.738 0.027 0.000 0.898 155 Q HN 0.584 nan 8.270 nan 0.000 0.424 156 T N 1.141 115.701 114.554 0.011 0.000 2.746 156 T HA -0.108 4.242 4.350 0.000 0.000 0.267 156 T C 1.897 176.601 174.700 0.006 0.000 1.039 156 T CA 1.489 63.594 62.100 0.010 0.000 1.142 156 T CB -0.141 68.735 68.868 0.013 0.000 0.866 156 T HN 0.369 nan 8.240 nan 0.000 0.444 157 R N 0.433 120.937 120.500 0.006 0.000 2.115 157 R HA 0.169 4.509 4.340 0.000 0.000 0.226 157 R C 2.457 178.757 176.300 -0.001 0.000 1.100 157 R CA 0.719 56.823 56.100 0.007 0.000 0.980 157 R CB -0.449 29.860 30.300 0.014 0.000 0.875 157 R HN 0.341 nan 8.270 nan 0.000 0.445 158 L N 0.267 121.480 121.223 -0.016 0.000 2.056 158 L HA -0.146 4.194 4.340 0.000 0.000 0.207 158 L C 2.335 179.184 176.870 -0.036 0.000 1.078 158 L CA 0.938 55.756 54.840 -0.037 0.000 0.749 158 L CB -0.346 41.673 42.059 -0.066 0.000 0.901 158 L HN 0.016 nan 8.230 nan 0.000 0.433 159 V N -0.370 119.530 119.914 -0.023 0.000 2.407 159 V HA -0.264 3.856 4.120 0.000 0.000 0.248 159 V C 2.397 178.490 176.094 -0.003 0.000 1.055 159 V CA 1.656 63.948 62.300 -0.014 0.000 1.049 159 V CB -0.383 31.438 31.823 -0.002 0.000 0.662 159 V HN 0.377 nan 8.190 nan 0.000 0.455 160 E N 0.265 120.466 120.200 0.002 0.000 2.072 160 E HA -0.126 4.224 4.350 0.000 0.000 0.191 160 E C 2.473 179.081 176.600 0.013 0.000 0.985 160 E CA 1.501 57.905 56.400 0.007 0.000 0.801 160 E CB -0.427 29.277 29.700 0.007 0.000 0.750 160 E HN 0.518 nan 8.360 nan 0.000 0.452 161 S N 0.425 116.134 115.700 0.016 0.000 2.383 161 S HA -0.152 4.318 4.470 0.000 0.000 0.229 161 S C 1.810 176.430 174.600 0.033 0.000 1.030 161 S CA 0.850 59.071 58.200 0.035 0.000 1.002 161 S CB -0.275 62.957 63.200 0.053 0.000 0.829 161 S HN 0.158 nan 8.310 nan 0.000 0.467 162 L N 1.851 123.080 121.223 0.010 0.000 2.017 162 L HA -0.111 4.230 4.340 0.000 0.000 0.208 162 L C 2.265 179.153 176.870 0.031 0.000 1.073 162 L CA 1.771 56.619 54.840 0.013 0.000 0.745 162 L CB -0.656 41.395 42.059 -0.013 0.000 0.894 162 L HN 0.265 nan 8.230 nan 0.000 0.432 163 Q N -0.801 119.013 119.800 0.023 0.000 2.224 163 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 163 Q C 1.848 177.865 176.000 0.029 0.000 0.970 163 Q CA 1.186 57.005 55.803 0.025 0.000 0.865 163 Q CB -0.125 28.624 28.738 0.018 0.000 0.922 163 Q HN 0.496 nan 8.270 nan 0.000 0.445 164 R N 0.337 120.856 120.500 0.031 0.000 2.320 164 R HA 0.106 4.446 4.340 0.000 0.000 0.211 164 R C -0.161 176.168 176.300 0.048 0.000 0.931 164 R CA -0.107 56.013 56.100 0.034 0.000 1.071 164 R CB 0.285 30.602 30.300 0.027 0.000 1.025 164 R HN 0.005 nan 8.270 nan 0.000 0.495 165 R N 0.556 121.089 120.500 0.054 0.000 3.525 165 R HA -0.171 4.169 4.340 0.000 0.000 0.276 165 R C -0.416 175.932 176.300 0.081 0.000 1.116 165 R CA 0.859 57.000 56.100 0.068 0.000 0.745 165 R CB -2.074 28.266 30.300 0.068 0.000 1.185 165 R HN 0.466 nan 8.270 nan 0.000 0.454 166 E N -0.312 119.943 120.200 0.091 0.000 2.465 166 E HA 0.188 4.538 4.350 0.000 0.000 0.195 166 E C 0.014 176.687 176.600 0.121 0.000 1.028 166 E CA 0.072 56.558 56.400 0.143 0.000 0.899 166 E CB 0.497 30.307 29.700 0.182 0.000 1.032 166 E HN 0.347 nan 8.360 nan 0.000 0.468 167 I N 1.616 122.230 120.570 0.073 0.000 2.420 167 I HA 0.164 4.334 4.170 0.000 0.000 0.282 167 I C -0.369 175.781 176.117 0.055 0.000 1.019 167 I CA -0.409 60.917 61.300 0.043 0.000 1.130 167 I CB 1.823 39.833 38.000 0.017 0.000 1.262 167 I HN -0.166 nan 8.210 nan 0.000 0.454 168 T N 6.143 120.713 114.554 0.026 0.000 2.767 168 T HA 0.426 4.776 4.350 0.000 0.000 0.288 168 T C -0.135 174.572 174.700 0.012 0.000 0.963 168 T CA -0.449 61.669 62.100 0.031 0.000 1.019 168 T CB 1.118 69.988 68.868 0.003 0.000 0.923 168 T HN 0.463 nan 8.240 nan 0.000 0.468 169 R N 2.149 122.662 120.500 0.022 0.000 2.513 169 R HA 0.394 4.734 4.340 0.000 0.000 0.301 169 R C -0.816 175.404 176.300 -0.134 0.000 0.968 169 R CA -0.606 55.429 56.100 -0.108 0.000 0.872 169 R CB 1.310 31.518 30.300 -0.154 0.000 1.177 169 R HN 0.677 nan 8.270 nan 0.000 0.444 170 E N 3.397 123.480 120.200 -0.196 0.000 2.179 170 E HA 0.270 4.620 4.350 0.000 0.000 0.275 170 E C -1.440 175.045 176.600 -0.192 0.000 0.945 170 E CA -0.656 55.711 56.400 -0.055 0.000 0.792 170 E CB 0.907 30.618 29.700 0.019 0.000 1.125 170 E HN 0.447 nan 8.360 nan 0.000 0.397 171 Y N 1.297 121.622 120.300 0.042 0.000 2.509 171 Y HA 0.352 4.902 4.550 0.000 0.000 0.341 171 Y C -0.022 175.926 175.900 0.079 0.000 1.038 171 Y CA -0.962 57.163 58.100 0.041 0.000 1.089 171 Y CB 1.733 40.216 38.460 0.038 0.000 1.241 171 Y HN 0.523 nan 8.280 nan 0.000 0.468 172 E N 1.174 121.533 120.200 0.264 0.000 2.195 172 E HA 0.849 5.199 4.350 0.000 0.000 0.271 172 E C -1.500 175.223 176.600 0.205 0.000 0.923 172 E CA -0.755 55.770 56.400 0.209 0.000 0.790 172 E CB 1.369 31.190 29.700 0.201 0.000 1.155 172 E HN 0.782 nan 8.360 nan 0.000 0.402 173 A N 2.565 125.473 122.820 0.147 0.000 2.609 173 A HA 0.612 4.932 4.320 0.000 0.000 0.291 173 A C -1.662 175.976 177.584 0.090 0.000 1.096 173 A CA -0.650 51.460 52.037 0.123 0.000 0.684 173 A CB 1.795 20.855 19.000 0.101 0.000 1.282 173 A HN 0.370 nan 8.150 nan 0.000 0.412 174 V N 0.862 120.822 119.914 0.076 0.000 2.444 174 V HA 0.712 4.832 4.120 0.000 0.000 0.294 174 V C 0.402 176.549 176.094 0.088 0.000 1.022 174 V CA -0.052 62.293 62.300 0.074 0.000 0.850 174 V CB 1.119 32.933 31.823 -0.015 0.000 0.992 174 V HN 1.471 nan 8.190 nan 0.000 0.426 175 A N 5.333 128.215 122.820 0.103 0.000 2.311 175 A HA 0.889 5.209 4.320 0.000 0.000 0.334 175 A C -0.483 177.211 177.584 0.183 0.000 1.139 175 A CA -0.732 51.369 52.037 0.107 0.000 0.830 175 A CB 0.844 19.856 19.000 0.021 0.000 1.234 175 A HN 0.764 nan 8.150 nan 0.000 0.483 176 I N 1.295 121.969 120.570 0.173 0.000 2.474 176 I HA 0.504 4.674 4.170 0.000 0.000 0.287 176 I C 0.940 177.128 176.117 0.119 0.000 1.048 176 I CA 0.912 62.271 61.300 0.099 0.000 1.383 176 I CB 0.877 38.919 38.000 0.070 0.000 1.412 176 I HN 1.082 nan 8.210 nan 0.000 0.531 177 G N 4.104 112.887 108.800 -0.029 0.000 2.650 177 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 177 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 177 G C -0.889 174.060 174.900 0.081 0.000 1.205 177 G CA -0.837 44.328 45.100 0.107 0.000 0.781 177 G HN 0.810 nan 8.290 nan 0.000 0.648 181 A N 0.068 122.941 122.820 0.088 0.000 2.605 181 A HA 0.877 5.197 4.320 0.000 0.000 0.294 181 A C 0.152 177.801 177.584 0.109 0.000 1.062 181 A CA -0.250 51.832 52.037 0.075 0.000 0.682 181 A CB 0.745 19.780 19.000 0.059 0.000 1.278 181 A HN 0.940 nan 8.150 nan 0.000 0.410 182 G N -0.694 108.115 108.800 0.016 0.000 2.621 182 G HA2 0.728 4.688 3.960 0.000 0.000 0.271 182 G HA3 0.728 4.688 3.960 0.000 0.000 0.271 182 G C 0.426 175.090 174.900 -0.394 0.000 1.236 182 G CA 0.296 45.328 45.100 -0.114 0.000 0.958 182 G HN 2.096 nan 8.290 nan 0.000 0.512 183 G N -2.203 105.947 108.800 -1.084 0.000 2.356 183 G HA2 0.527 4.487 3.960 0.000 0.000 0.281 183 G HA3 0.527 4.487 3.960 0.000 0.000 0.281 183 G C -1.237 173.190 174.900 -0.788 0.000 1.246 183 G CA -0.010 44.636 45.100 -0.757 0.000 0.889 183 G HN 0.901 nan 8.290 nan 0.000 0.486 184 T N -0.139 114.255 114.554 -0.267 0.000 2.952 184 T HA 0.579 4.929 4.350 0.000 0.000 0.305 184 T C -0.984 173.750 174.700 0.055 0.000 1.064 184 T CA -0.336 61.751 62.100 -0.022 0.000 1.008 184 T CB 1.980 70.911 68.868 0.105 0.000 1.078 184 T HN 0.738 nan 8.240 nan 0.000 0.459 185 V N 2.946 122.872 119.914 0.020 0.000 2.357 185 V HA 0.460 4.580 4.120 0.000 0.000 0.284 185 V C -0.436 175.473 176.094 -0.309 0.000 1.018 185 V CA -0.633 61.565 62.300 -0.169 0.000 0.841 185 V CB 1.439 33.034 31.823 -0.380 0.000 0.991 185 V HN 0.854 nan 8.190 nan 0.000 0.437 186 D N 4.263 124.548 120.400 -0.191 0.000 2.434 186 D HA 0.336 4.976 4.640 0.000 0.000 0.275 186 D C -0.550 175.698 176.300 -0.087 0.000 1.172 186 D CA -0.222 53.717 54.000 -0.102 0.000 0.916 186 D CB 0.682 41.461 40.800 -0.035 0.000 1.041 186 D HN 0.483 nan 8.370 nan 0.000 0.501 187 E N 1.987 122.132 120.200 -0.092 0.000 2.275 187 E HA 0.382 4.732 4.350 0.000 0.000 0.270 187 E C -2.558 174.095 176.600 0.088 0.000 0.882 187 E CA -2.163 54.209 56.400 -0.047 0.000 0.758 187 E CB 2.007 31.572 29.700 -0.225 0.000 1.195 187 E HN 0.178 nan 8.360 nan 0.000 0.419 188 P HA 0.146 nan 4.420 nan 0.000 0.266 188 P C -0.264 177.051 177.300 0.026 0.000 1.195 188 P CA 0.296 63.417 63.100 0.035 0.000 0.768 188 P CB 0.561 32.280 31.700 0.032 0.000 0.838 189 I N 1.524 122.096 120.570 0.003 0.000 2.530 189 I HA 0.487 4.657 4.170 0.000 0.000 0.297 189 I C 0.261 176.371 176.117 -0.012 0.000 1.011 189 I CA -0.391 60.896 61.300 -0.023 0.000 1.107 189 I CB 2.032 39.974 38.000 -0.096 0.000 1.285 189 I HN 0.390 nan 8.210 nan 0.000 0.436 190 S N 4.434 120.133 115.700 -0.001 0.000 2.638 190 S HA 0.609 5.079 4.470 0.000 0.000 0.274 190 S C -0.743 173.862 174.600 0.007 0.000 1.157 190 S CA -1.217 56.974 58.200 -0.014 0.000 0.826 190 S CB 1.717 64.890 63.200 -0.044 0.000 1.139 190 S HN 0.540 nan 8.310 nan 0.000 0.474 191 R N 1.010 121.512 120.500 0.003 0.000 2.590 191 R HA 0.223 4.563 4.340 0.000 0.000 0.274 191 R C 0.153 176.503 176.300 0.083 0.000 1.061 191 R CA -0.414 55.714 56.100 0.047 0.000 1.081 191 R CB 0.123 30.439 30.300 0.026 0.000 0.984 191 R HN 0.635 nan 8.270 nan 0.000 0.448 192 H N 5.234 124.343 119.070 0.066 0.000 2.886 192 H HA 0.025 4.581 4.556 0.000 0.000 0.329 192 H C -1.467 173.874 175.328 0.021 0.000 1.044 192 H CA -1.827 54.264 56.048 0.071 0.000 1.456 192 H CB 1.258 31.093 29.762 0.122 0.000 1.464 192 H HN 0.478 nan 8.280 nan 0.000 0.573 193 P HA -0.119 nan 4.420 nan 0.000 0.214 193 P C 1.166 178.588 177.300 0.204 0.000 1.162 193 P CA 1.278 64.445 63.100 0.111 0.000 0.879 193 P CB 0.365 32.064 31.700 -0.003 0.000 0.786 194 T N -0.084 114.698 114.554 0.379 0.000 2.706 194 T HA -0.005 4.345 4.350 0.000 0.000 0.255 194 T C 0.756 175.419 174.700 -0.061 0.000 1.048 194 T CA 0.986 63.167 62.100 0.135 0.000 1.153 194 T CB -0.451 68.495 68.868 0.129 0.000 0.865 194 T HN 0.056 nan 8.240 nan 0.000 0.414 195 K N 2.654 122.820 120.400 -0.390 0.000 2.339 195 K HA 0.160 4.480 4.320 0.000 0.000 0.286 195 K C 1.449 177.947 176.600 -0.169 0.000 1.050 195 K CA -0.271 55.712 56.287 -0.506 0.000 0.956 195 K CB 0.583 32.388 32.500 -1.158 0.000 0.990 195 K HN 0.247 nan 8.250 nan 0.000 0.475 196 R N 1.183 121.633 120.500 -0.084 0.000 2.153 196 R HA -0.065 4.275 4.340 0.000 0.000 0.218 196 R C 0.467 176.810 176.300 0.072 0.000 1.072 196 R CA 1.372 57.478 56.100 0.011 0.000 0.990 196 R CB -0.385 29.916 30.300 0.003 0.000 0.889 196 R HN 0.593 nan 8.270 nan 0.000 0.452 197 T N -1.703 112.932 114.554 0.136 0.000 3.223 197 T HA 0.244 4.595 4.350 0.000 0.000 0.259 197 T C -0.325 174.599 174.700 0.373 0.000 1.015 197 T CA -0.552 61.679 62.100 0.219 0.000 0.908 197 T CB -0.231 68.750 68.868 0.190 0.000 1.054 197 T HN 0.185 nan 8.240 nan 0.000 0.567 201 V N 3.463 123.401 119.914 0.040 0.000 2.530 201 V HA 0.552 4.672 4.120 0.000 0.000 0.282 201 V C 0.032 176.139 176.094 0.021 0.000 1.048 201 V CA 0.139 62.410 62.300 -0.048 0.000 0.997 201 V CB 1.066 32.702 31.823 -0.312 0.000 0.987 201 V HN 0.911 nan 8.190 nan 0.000 0.477 202 H N 7.063 126.090 119.070 -0.072 0.000 3.086 202 H HA 0.295 4.851 4.556 0.000 0.000 0.353 202 H C -2.292 173.013 175.328 -0.038 0.000 1.134 202 H CA -1.321 54.699 56.048 -0.047 0.000 1.248 202 H CB 3.204 32.940 29.762 -0.043 0.000 1.878 202 H HN 0.336 nan 8.280 nan 0.000 0.527 203 P HA -0.089 nan 4.420 nan 0.000 0.219 203 P C 0.963 178.346 177.300 0.137 0.000 1.146 203 P CA 1.167 64.265 63.100 -0.003 0.000 0.808 203 P CB 0.365 32.007 31.700 -0.096 0.000 0.779 204 M N -0.931 118.896 119.600 0.378 0.000 2.475 204 M HA 0.229 4.709 4.480 0.000 0.000 0.261 204 M C 1.182 177.533 176.300 0.085 0.000 1.177 204 M CA -0.277 55.135 55.300 0.188 0.000 0.979 204 M CB 0.388 33.077 32.600 0.147 0.000 1.482 204 M HN -0.154 nan 8.290 nan 0.000 0.484 205 G N 1.034 109.895 108.800 0.102 0.000 2.509 205 G HA2 0.358 4.318 3.960 0.000 0.000 0.269 205 G HA3 0.358 4.318 3.960 0.000 0.000 0.269 205 G C -0.452 174.460 174.900 0.021 0.000 1.416 205 G CA -0.596 44.524 45.100 0.033 0.000 1.052 205 G HN 0.219 nan 8.290 nan 0.000 0.542 206 K N 0.701 121.104 120.400 0.006 0.000 2.123 206 K HA 0.348 4.668 4.320 0.000 0.000 0.259 206 K C -2.489 174.115 176.600 0.007 0.000 0.960 206 K CA -1.528 54.761 56.287 0.003 0.000 0.872 206 K CB 1.799 34.295 32.500 -0.008 0.000 1.079 206 K HN 0.130 nan 8.250 nan 0.000 0.440 207 P HA -0.104 nan 4.420 nan 0.000 0.263 207 P C -1.432 175.879 177.300 0.019 0.000 1.175 207 P CA 0.433 63.544 63.100 0.019 0.000 0.761 207 P CB 0.531 32.241 31.700 0.016 0.000 0.794 208 A N 2.768 125.618 122.820 0.050 0.000 2.517 208 A HA 0.609 4.929 4.320 0.000 0.000 0.297 208 A C -1.409 176.274 177.584 0.165 0.000 1.050 208 A CA -0.475 51.602 52.037 0.066 0.000 0.694 208 A CB 1.341 20.331 19.000 -0.016 0.000 1.277 208 A HN 0.262 nan 8.150 nan 0.000 0.400 209 V N 1.787 121.758 119.914 0.094 0.000 2.525 209 V HA 0.669 4.789 4.120 0.000 0.000 0.299 209 V C -0.285 175.765 176.094 -0.073 0.000 1.034 209 V CA -0.340 61.958 62.300 -0.004 0.000 0.863 209 V CB 1.908 33.668 31.823 -0.106 0.000 0.999 209 V HN 0.923 nan 8.190 nan 0.000 0.423 210 T N 4.282 118.804 114.554 -0.054 0.000 2.812 210 T HA 0.552 4.902 4.350 0.000 0.000 0.282 210 T C -0.800 173.834 174.700 -0.109 0.000 0.990 210 T CA -0.455 61.638 62.100 -0.012 0.000 0.960 210 T CB 0.700 69.732 68.868 0.273 0.000 0.948 210 T HN 0.614 nan 8.240 nan 0.000 0.438 211 H N 2.783 121.926 119.070 0.122 0.000 2.457 211 H HA 0.511 5.067 4.556 0.000 0.000 0.335 211 H C -0.755 174.644 175.328 0.118 0.000 1.115 211 H CA -0.542 55.529 56.048 0.039 0.000 1.219 211 H CB 1.396 31.161 29.762 0.005 0.000 1.471 211 H HN 0.765 nan 8.280 nan 0.000 0.491 212 Y N -0.328 120.057 120.300 0.141 0.000 2.562 212 Y HA 0.644 5.194 4.550 0.000 0.000 0.345 212 Y C -0.806 175.116 175.900 0.036 0.000 1.045 212 Y CA -1.351 56.792 58.100 0.073 0.000 1.028 212 Y CB 1.597 40.080 38.460 0.038 0.000 1.297 212 Y HN 0.590 nan 8.280 nan 0.000 0.463 213 R N 2.864 123.457 120.500 0.155 0.000 2.744 213 R HA 0.771 5.111 4.340 0.000 0.000 0.279 213 R C -1.465 174.868 176.300 0.055 0.000 0.977 213 R CA -0.821 55.307 56.100 0.048 0.000 0.906 213 R CB 2.208 32.507 30.300 -0.001 0.000 1.197 213 R HN 0.800 nan 8.270 nan 0.000 0.463 217 H N 3.125 121.878 119.070 -0.528 0.000 2.481 217 H HA 0.464 5.020 4.556 0.000 0.000 0.339 217 H C -0.510 174.218 175.328 -1.000 0.000 1.131 217 H CA 0.291 55.982 56.048 -0.596 0.000 1.301 217 H CB 0.578 30.197 29.762 -0.237 0.000 1.476 217 H HN 0.335 nan 8.280 nan 0.000 0.529 218 F N -0.277 119.396 119.950 -0.461 0.000 2.654 218 F HA 0.287 4.814 4.527 0.000 0.000 0.334 218 F C 1.838 177.078 175.800 -0.933 0.000 1.078 218 F CA -0.980 56.567 58.000 -0.755 0.000 0.986 218 F CB 1.678 40.553 39.000 -0.208 0.000 1.362 218 F HN 0.353 nan 8.300 nan 0.000 0.498 219 R N 0.181 120.420 120.500 -0.434 0.000 2.082 219 R HA -0.096 4.244 4.340 0.000 0.000 0.234 219 R C 0.763 177.062 176.300 -0.002 0.000 1.136 219 R CA 2.340 58.352 56.100 -0.147 0.000 0.935 219 R CB -0.287 30.035 30.300 0.037 0.000 0.842 219 R HN 0.510 nan 8.270 nan 0.000 0.430 220 V N -2.473 117.475 119.914 0.057 0.000 2.991 220 V HA 0.422 4.542 4.120 0.000 0.000 0.355 220 V C -0.969 174.947 176.094 -0.297 0.000 1.384 220 V CA -0.786 61.473 62.300 -0.068 0.000 1.171 220 V CB -0.002 31.738 31.823 -0.137 0.000 1.190 220 V HN 0.213 nan 8.190 nan 0.000 0.540 221 H N -0.578 118.578 119.070 0.142 0.000 2.985 221 H HA 0.862 5.418 4.556 0.000 0.000 0.360 221 H C -0.677 174.757 175.328 0.177 0.000 1.221 221 H CA -0.285 55.861 56.048 0.164 0.000 1.121 221 H CB 2.328 32.191 29.762 0.169 0.000 1.854 221 H HN 0.223 nan 8.280 nan 0.000 0.551 222 T N 0.997 115.705 114.554 0.257 0.000 2.952 222 T HA 0.327 4.677 4.350 0.000 0.000 0.305 222 T C -0.787 173.950 174.700 0.061 0.000 1.064 222 T CA -0.891 61.218 62.100 0.016 0.000 1.008 222 T CB 1.819 70.588 68.868 -0.164 0.000 1.078 222 T HN 0.433 nan 8.240 nan 0.000 0.459 223 R N 3.084 123.544 120.500 -0.067 0.000 2.254 223 R HA 0.675 5.015 4.340 0.000 0.000 0.318 223 R C -1.059 175.208 176.300 -0.054 0.000 1.031 223 R CA -0.407 55.706 56.100 0.021 0.000 0.905 223 R CB 0.283 30.590 30.300 0.012 0.000 1.050 223 R HN 0.559 nan 8.270 nan 0.000 0.456 224 L N 3.323 124.553 121.223 0.012 0.000 2.333 224 L HA 0.654 4.994 4.340 0.000 0.000 0.263 224 L C -0.214 176.704 176.870 0.080 0.000 1.014 224 L CA -1.352 53.506 54.840 0.031 0.000 0.820 224 L CB 1.966 44.047 42.059 0.037 0.000 1.352 224 L HN 0.469 nan 8.230 nan 0.000 0.421 225 R N 1.591 122.151 120.500 0.100 0.000 2.599 225 R HA 0.808 5.148 4.340 0.000 0.000 0.295 225 R C -1.480 174.922 176.300 0.170 0.000 0.963 225 R CA -0.819 55.358 56.100 0.128 0.000 0.883 225 R CB 1.998 32.354 30.300 0.093 0.000 1.171 225 R HN 0.375 nan 8.270 nan 0.000 0.450 226 L N 1.938 123.290 121.223 0.215 0.000 2.371 226 L HA 0.650 4.990 4.340 0.000 0.000 0.262 226 L C -0.034 177.004 176.870 0.280 0.000 1.006 226 L CA -0.685 54.298 54.840 0.238 0.000 0.818 226 L CB 2.015 44.189 42.059 0.193 0.000 1.354 226 L HN 0.348 nan 8.230 nan 0.000 0.415 227 R N 1.553 122.205 120.500 0.254 0.000 2.725 227 R HA 0.833 5.173 4.340 0.000 0.000 0.277 227 R C -1.626 174.808 176.300 0.224 0.000 0.987 227 R CA -0.860 55.395 56.100 0.257 0.000 0.901 227 R CB 2.391 32.816 30.300 0.209 0.000 1.207 227 R HN 0.434 nan 8.270 nan 0.000 0.463 228 L N 0.810 122.149 121.223 0.194 0.000 2.319 228 L HA 0.473 4.813 4.340 0.000 0.000 0.267 228 L C 0.839 177.770 176.870 0.101 0.000 1.011 228 L CA -0.584 54.314 54.840 0.098 0.000 0.818 228 L CB 2.141 44.240 42.059 0.066 0.000 1.316 228 L HN 0.694 nan 8.230 nan 0.000 0.432 229 E N -0.241 119.980 120.200 0.034 0.000 2.389 229 E HA 0.056 4.406 4.350 0.000 0.000 0.199 229 E C -0.130 176.495 176.600 0.041 0.000 0.978 229 E CA 0.349 56.783 56.400 0.056 0.000 0.912 229 E CB 0.956 30.680 29.700 0.041 0.000 0.907 229 E HN 0.789 nan 8.360 nan 0.000 0.494 230 T N -2.938 111.627 114.554 0.020 0.000 2.906 230 T HA 0.648 4.998 4.350 0.000 0.000 0.295 230 T C 0.068 174.770 174.700 0.003 0.000 1.075 230 T CA -0.871 61.237 62.100 0.013 0.000 1.005 230 T CB 2.043 70.908 68.868 -0.005 0.000 1.136 230 T HN -0.039 nan 8.240 nan 0.000 0.498 231 G N 1.359 110.162 108.800 0.004 0.000 4.332 231 G HA2 0.469 4.429 3.960 0.000 0.000 0.321 231 G HA3 0.469 4.429 3.960 0.000 0.000 0.321 231 G C -0.194 174.693 174.900 -0.022 0.000 1.439 231 G CA -0.776 44.323 45.100 -0.001 0.000 0.900 231 G HN 0.704 nan 8.290 nan 0.000 0.515 232 R N 0.219 120.679 120.500 -0.066 0.000 2.546 232 R HA 0.484 4.824 4.340 0.000 0.000 0.266 232 R C 0.155 176.407 176.300 -0.080 0.000 1.086 232 R CA -0.576 55.480 56.100 -0.074 0.000 1.160 232 R CB 0.567 30.808 30.300 -0.099 0.000 1.138 232 R HN 0.250 nan 8.270 nan 0.000 0.567 233 T N 2.099 116.599 114.554 -0.090 0.000 2.871 233 T HA -0.028 4.322 4.350 0.000 0.000 0.296 233 T C 0.322 174.975 174.700 -0.080 0.000 0.998 233 T CA 0.645 62.672 62.100 -0.123 0.000 1.162 233 T CB -0.294 68.427 68.868 -0.243 0.000 0.947 233 T HN 0.735 nan 8.240 nan 0.000 0.536 234 H N -0.148 118.878 119.070 -0.074 0.000 3.010 234 H HA -0.274 4.282 4.556 0.000 0.000 0.272 234 H C 1.830 177.008 175.328 -0.249 0.000 1.151 234 H CA 0.679 56.655 56.048 -0.120 0.000 1.159 234 H CB -0.783 28.951 29.762 -0.047 0.000 1.295 234 H HN 0.731 nan 8.280 nan 0.000 0.344 235 Q N 1.037 120.748 119.800 -0.148 0.000 2.029 235 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 235 Q C 2.217 178.015 176.000 -0.336 0.000 0.999 235 Q CA 2.497 58.100 55.803 -0.332 0.000 0.857 235 Q CB -0.071 28.480 28.738 -0.313 0.000 0.926 235 Q HN 0.710 nan 8.270 nan 0.000 0.415 236 I N -0.054 120.376 120.570 -0.234 0.000 2.127 236 I HA -0.330 3.840 4.170 0.000 0.000 0.241 236 I C 2.634 178.668 176.117 -0.139 0.000 1.075 236 I CA 1.551 62.754 61.300 -0.162 0.000 1.334 236 I CB -0.333 37.526 38.000 -0.235 0.000 1.040 236 I HN 0.251 nan 8.210 nan 0.000 0.405 237 R N -0.051 120.336 120.500 -0.188 0.000 2.083 237 R HA -0.171 4.169 4.340 0.000 0.000 0.237 237 R C 2.313 178.364 176.300 -0.415 0.000 1.137 237 R CA 1.552 57.516 56.100 -0.227 0.000 0.951 237 R CB -0.642 29.525 30.300 -0.221 0.000 0.851 237 R HN 0.270 nan 8.270 nan 0.000 0.434 238 V N 0.692 120.262 119.914 -0.574 0.000 2.591 238 V HA -0.093 4.027 4.120 0.000 0.000 0.249 238 V C 1.078 177.109 176.094 -0.105 0.000 1.053 238 V CA 1.007 62.962 62.300 -0.575 0.000 1.068 238 V CB -0.279 31.227 31.823 -0.529 0.000 0.689 238 V HN 0.291 nan 8.190 nan 0.000 0.462 242 H N 1.715 120.789 119.070 0.007 0.000 2.387 242 H HA 0.020 4.576 4.556 0.000 0.000 0.299 242 H C 1.492 176.808 175.328 -0.019 0.000 1.090 242 H CA 2.230 58.284 56.048 0.010 0.000 1.332 242 H CB -0.111 29.667 29.762 0.027 0.000 1.386 242 H HN 0.603 nan 8.280 nan 0.000 0.516 243 I N -1.006 119.511 120.570 -0.087 0.000 3.812 243 I HA 0.184 4.354 4.170 0.000 0.000 0.319 243 I C 0.366 176.346 176.117 -0.227 0.000 1.353 243 I CA 0.672 61.887 61.300 -0.141 0.000 1.170 243 I CB -0.649 37.363 38.000 0.020 0.000 1.057 243 I HN 0.363 nan 8.210 nan 0.000 0.411 244 T N -1.941 112.461 114.554 -0.253 0.000 4.712 244 T HA -0.270 4.080 4.350 0.000 0.000 0.304 244 T C -0.040 174.323 174.700 -0.561 0.000 1.250 244 T CA 1.419 63.303 62.100 -0.360 0.000 2.371 244 T CB -2.931 65.702 68.868 -0.391 0.000 1.829 244 T HN 0.752 nan 8.240 nan 0.000 0.953 245 H N 0.982 120.023 119.070 -0.050 0.000 2.535 245 H HA 0.365 4.921 4.556 0.000 0.000 0.232 245 H C -2.505 172.803 175.328 -0.033 0.000 1.405 245 H CA -1.319 54.696 56.048 -0.055 0.000 1.224 245 H CB 0.970 30.667 29.762 -0.107 0.000 1.763 245 H HN 0.477 nan 8.280 nan 0.000 0.529 246 P HA -0.033 nan 4.420 nan 0.000 0.268 246 P C 0.536 177.892 177.300 0.094 0.000 1.208 246 P CA -0.085 63.063 63.100 0.080 0.000 0.777 246 P CB 1.554 33.311 31.700 0.094 0.000 0.875 247 L N 1.711 122.987 121.223 0.088 0.000 2.426 247 L HA 0.108 4.448 4.340 0.000 0.000 0.271 247 L C 0.730 177.679 176.870 0.132 0.000 1.169 247 L CA -0.731 54.169 54.840 0.100 0.000 0.836 247 L CB 0.245 42.357 42.059 0.089 0.000 1.112 247 L HN 0.159 nan 8.230 nan 0.000 0.465 248 V N 2.744 122.743 119.914 0.142 0.000 2.673 248 V HA 0.153 4.273 4.120 0.000 0.000 0.303 248 V C 1.249 177.493 176.094 0.249 0.000 1.046 248 V CA 1.319 63.712 62.300 0.154 0.000 1.126 248 V CB 0.478 32.325 31.823 0.041 0.000 0.934 248 V HN 1.148 nan 8.190 nan 0.000 0.487 249 G N 3.398 112.342 108.800 0.239 0.000 2.225 249 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 249 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 249 G C 0.255 175.223 174.900 0.114 0.000 0.988 249 G CA 0.191 45.442 45.100 0.252 0.000 0.625 249 G HN 0.780 nan 8.290 nan 0.000 0.527 250 D N 2.029 122.495 120.400 0.110 0.000 2.389 250 D HA 0.221 4.861 4.640 0.000 0.000 0.263 250 D C -0.380 175.928 176.300 0.014 0.000 1.255 250 D CA -0.719 53.318 54.000 0.061 0.000 0.914 250 D CB 1.221 42.085 40.800 0.107 0.000 1.116 250 D HN 0.282 nan 8.370 nan 0.000 0.502 251 P HA -0.034 nan 4.420 nan 0.000 0.245 251 P C 0.923 178.144 177.300 -0.131 0.000 1.212 251 P CA 0.167 63.228 63.100 -0.065 0.000 0.774 251 P CB 0.725 32.384 31.700 -0.068 0.000 0.999 252 V N -1.959 117.819 119.914 -0.227 0.000 3.090 252 V HA 0.070 4.190 4.120 0.000 0.000 0.237 252 V C 1.177 176.935 176.094 -0.560 0.000 1.209 252 V CA 0.782 62.777 62.300 -0.507 0.000 1.209 252 V CB -0.688 30.581 31.823 -0.924 0.000 0.971 252 V HN -0.098 nan 8.190 nan 0.000 0.477 253 Y N 1.377 121.641 120.300 -0.060 0.000 2.746 253 Y HA 0.568 5.118 4.550 0.000 0.000 0.312 253 Y C 1.480 177.392 175.900 0.020 0.000 1.117 253 Y CA 0.320 58.420 58.100 -0.000 0.000 1.324 253 Y CB 0.224 38.683 38.460 -0.002 0.000 1.173 253 Y HN 0.305 nan 8.280 nan 0.000 0.529 254 G N 0.204 109.052 108.800 0.079 0.000 2.212 254 G HA2 -0.240 3.720 3.960 0.000 0.000 0.255 254 G HA3 -0.240 3.720 3.960 0.000 0.000 0.255 254 G C 0.952 175.896 174.900 0.072 0.000 1.062 254 G CA 0.202 45.343 45.100 0.068 0.000 0.815 254 G HN 0.702 nan 8.290 nan 0.000 0.497 255 G N -0.805 108.040 108.800 0.075 0.000 3.088 255 G HA2 0.346 4.306 3.960 0.000 0.000 0.217 255 G HA3 0.346 4.306 3.960 0.000 0.000 0.217 255 G C 0.880 175.831 174.900 0.084 0.000 1.159 255 G CA -0.101 45.054 45.100 0.091 0.000 0.760 255 G HN 0.514 nan 8.290 nan 0.000 0.550 256 R N 1.362 121.896 120.500 0.056 0.000 2.989 256 R HA 0.214 4.554 4.340 0.000 0.000 0.340 256 R C -2.117 174.199 176.300 0.026 0.000 1.205 256 R CA -0.903 55.224 56.100 0.045 0.000 1.235 256 R CB 0.762 31.081 30.300 0.031 0.000 1.394 256 R HN 0.288 nan 8.270 nan 0.000 0.598 257 P HA 0.218 nan 4.420 nan 0.000 0.289 257 P C -0.353 176.944 177.300 -0.006 0.000 1.299 257 P CA -0.646 62.458 63.100 0.007 0.000 0.766 257 P CB 0.953 32.655 31.700 0.004 0.000 1.226 258 R N 0.438 120.928 120.500 -0.018 0.000 2.643 258 R HA 0.236 4.576 4.340 0.000 0.000 0.270 258 R C -1.534 174.734 176.300 -0.053 0.000 1.061 258 R CA -1.098 54.983 56.100 -0.031 0.000 1.107 258 R CB -0.640 29.643 30.300 -0.028 0.000 0.999 258 R HN 0.495 nan 8.270 nan 0.000 0.460 259 P HA 0.067 nan 4.420 nan 0.000 0.269 259 P C -2.333 174.888 177.300 -0.132 0.000 1.215 259 P CA -0.945 62.063 63.100 -0.152 0.000 0.780 259 P CB -0.053 31.530 31.700 -0.196 0.000 0.898 260 P HA 0.152 nan 4.420 nan 0.000 0.272 260 P C -0.234 177.033 177.300 -0.055 0.000 1.230 260 P CA -0.200 62.847 63.100 -0.089 0.000 0.788 260 P CB 0.866 32.529 31.700 -0.061 0.000 0.949 261 K N 0.047 120.439 120.400 -0.013 0.000 2.276 261 K HA 0.311 4.631 4.320 0.000 0.000 0.259 261 K C 1.192 177.822 176.600 0.049 0.000 1.001 261 K CA 0.414 56.709 56.287 0.013 0.000 0.927 261 K CB -0.366 32.147 32.500 0.021 0.000 0.969 261 K HN 0.819 nan 8.250 nan 0.000 0.490 262 G N 0.021 108.858 108.800 0.063 0.000 2.155 262 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 262 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 262 G C 0.141 175.125 174.900 0.139 0.000 0.983 262 G CA 0.291 45.453 45.100 0.102 0.000 0.676 262 G HN 0.828 nan 8.290 nan 0.000 0.528 263 A N 0.336 123.219 122.820 0.106 0.000 2.363 263 A HA 0.753 5.073 4.320 0.000 0.000 0.270 263 A C 1.046 178.722 177.584 0.152 0.000 1.121 263 A CA 0.858 52.992 52.037 0.162 0.000 0.800 263 A CB 0.445 19.389 19.000 -0.095 0.000 1.052 263 A HN 1.921 nan 8.150 nan 0.000 0.493 264 S N 1.828 117.669 115.700 0.236 0.000 2.626 264 S HA 0.144 4.614 4.470 0.000 0.000 0.257 264 S C 0.725 175.402 174.600 0.129 0.000 1.288 264 S CA 0.280 58.573 58.200 0.155 0.000 0.980 264 S CB 0.344 63.630 63.200 0.144 0.000 0.975 264 S HN 0.710 nan 8.310 nan 0.000 0.577 265 E N 0.682 120.934 120.200 0.086 0.000 2.072 265 E HA -0.092 4.258 4.350 0.000 0.000 0.191 265 E C 2.375 179.023 176.600 0.080 0.000 0.985 265 E CA 1.129 57.567 56.400 0.064 0.000 0.801 265 E CB -0.507 29.219 29.700 0.043 0.000 0.750 265 E HN 0.778 nan 8.360 nan 0.000 0.452 266 A N 1.173 124.047 122.820 0.090 0.000 1.933 266 A HA -0.169 4.151 4.320 0.000 0.000 0.218 266 A C 1.954 179.634 177.584 0.159 0.000 1.175 266 A CA 0.917 53.007 52.037 0.089 0.000 0.628 266 A CB -0.767 18.267 19.000 0.057 0.000 0.814 266 A HN 0.352 nan 8.150 nan 0.000 0.444 267 F N 0.176 120.117 119.950 -0.016 0.000 2.113 267 F HA -0.147 4.380 4.527 0.000 0.000 0.297 267 F C 2.075 177.861 175.800 -0.024 0.000 1.103 267 F CA 1.277 59.257 58.000 -0.033 0.000 1.248 267 F CB -0.045 38.944 39.000 -0.018 0.000 0.999 267 F HN 0.151 nan 8.300 nan 0.000 0.475 268 I N -0.466 120.137 120.570 0.056 0.000 2.286 268 I HA -0.326 3.844 4.170 0.000 0.000 0.248 268 I C 2.666 178.781 176.117 -0.003 0.000 1.115 268 I CA 1.342 62.603 61.300 -0.065 0.000 1.392 268 I CB -0.576 37.400 38.000 -0.041 0.000 1.065 268 I HN 0.161 nan 8.210 nan 0.000 0.418 269 S N 0.199 115.925 115.700 0.043 0.000 2.355 269 S HA -0.180 4.290 4.470 0.000 0.000 0.222 269 S C 2.104 176.740 174.600 0.060 0.000 1.031 269 S CA 2.214 60.440 58.200 0.044 0.000 0.993 269 S CB -0.339 62.889 63.200 0.046 0.000 0.859 269 S HN 0.414 nan 8.310 nan 0.000 0.453 270 T N 2.839 117.446 114.554 0.089 0.000 2.746 270 T HA 0.007 4.357 4.350 0.000 0.000 0.267 270 T C 1.747 176.512 174.700 0.108 0.000 1.039 270 T CA 1.437 63.596 62.100 0.099 0.000 1.142 270 T CB -0.419 68.506 68.868 0.095 0.000 0.866 270 T HN 0.309 nan 8.240 nan 0.000 0.444 271 L N 0.370 121.638 121.223 0.075 0.000 2.141 271 L HA -0.046 4.294 4.340 0.000 0.000 0.209 271 L C 2.825 179.734 176.870 0.066 0.000 1.094 271 L CA 1.000 55.864 54.840 0.039 0.000 0.763 271 L CB -0.321 41.688 42.059 -0.084 0.000 0.908 271 L HN 0.102 nan 8.230 nan 0.000 0.437 272 R N 0.767 121.292 120.500 0.041 0.000 2.092 272 R HA -0.120 4.220 4.340 0.000 0.000 0.231 272 R C 2.063 178.393 176.300 0.049 0.000 1.119 272 R CA 1.506 57.626 56.100 0.033 0.000 0.970 272 R CB -0.088 30.222 30.300 0.016 0.000 0.864 272 R HN 0.202 nan 8.270 nan 0.000 0.440 273 K N -1.240 119.201 120.400 0.070 0.000 2.296 273 K HA -0.022 4.298 4.320 0.000 0.000 0.200 273 K C -0.131 176.513 176.600 0.072 0.000 1.048 273 K CA 0.180 56.503 56.287 0.059 0.000 0.966 273 K CB 0.042 32.578 32.500 0.060 0.000 0.754 273 K HN 0.040 nan 8.250 nan 0.000 0.466 274 F N 3.574 123.517 119.950 -0.012 0.000 2.541 274 F HA -0.005 4.522 4.527 0.000 0.000 0.347 274 F C 0.144 175.937 175.800 -0.011 0.000 1.242 274 F CA -0.848 57.144 58.000 -0.013 0.000 1.123 274 F CB 0.132 39.122 39.000 -0.017 0.000 1.354 274 F HN 0.050 nan 8.300 nan 0.000 0.621 275 D N 4.287 124.549 120.400 -0.230 0.000 2.587 275 D HA 0.096 4.736 4.640 0.000 0.000 0.233 275 D C 0.012 176.189 176.300 -0.205 0.000 1.213 275 D CA -0.341 53.569 54.000 -0.149 0.000 0.827 275 D CB -0.131 40.609 40.800 -0.100 0.000 1.006 275 D HN 0.577 nan 8.370 nan 0.000 0.490 276 R N -0.845 119.454 120.500 -0.335 0.000 2.774 276 R HA 0.307 4.647 4.340 0.000 0.000 0.272 276 R C -0.525 175.740 176.300 -0.058 0.000 1.000 276 R CA -0.982 54.982 56.100 -0.226 0.000 0.906 276 R CB 1.008 31.129 30.300 -0.299 0.000 1.227 276 R HN -0.087 nan 8.270 nan 0.000 0.468 277 Q N 1.367 121.184 119.800 0.028 0.000 2.315 277 Q HA 0.134 4.474 4.340 0.000 0.000 0.289 277 Q C -0.465 175.687 176.000 0.254 0.000 1.044 277 Q CA 0.355 56.237 55.803 0.132 0.000 0.920 277 Q CB 0.751 29.530 28.738 0.068 0.000 1.214 277 Q HN 0.653 nan 8.270 nan 0.000 0.392 278 A N 4.678 127.714 122.820 0.360 0.000 2.915 278 A HA 0.407 4.727 4.320 0.000 0.000 0.292 278 A C -0.695 177.023 177.584 0.222 0.000 1.632 278 A CA -0.481 51.781 52.037 0.376 0.000 1.337 278 A CB -0.508 18.575 19.000 0.138 0.000 1.111 278 A HN 0.594 nan 8.150 nan 0.000 0.569 279 L N 1.946 123.306 121.223 0.228 0.000 2.470 279 L HA 0.646 4.986 4.340 0.000 0.000 0.268 279 L C -1.152 175.892 176.870 0.289 0.000 0.964 279 L CA -0.312 54.657 54.840 0.215 0.000 0.839 279 L CB 2.030 44.171 42.059 0.137 0.000 1.276 279 L HN 0.651 nan 8.230 nan 0.000 0.403 280 H N 3.583 122.771 119.070 0.196 0.000 2.856 280 H HA 0.782 5.338 4.556 0.000 0.000 0.355 280 H C -1.118 174.288 175.328 0.130 0.000 1.079 280 H CA -0.112 56.026 56.048 0.150 0.000 1.240 280 H CB 1.993 31.821 29.762 0.110 0.000 1.701 280 H HN 0.795 nan 8.280 nan 0.000 0.527 281 A N 4.790 127.315 122.820 -0.492 0.000 2.527 281 A HA 0.375 4.695 4.320 0.000 0.000 0.313 281 A C 0.530 177.695 177.584 -0.699 0.000 1.410 281 A CA 0.049 51.691 52.037 -0.658 0.000 1.060 281 A CB -0.391 18.214 19.000 -0.659 0.000 1.137 281 A HN 0.733 nan 8.150 nan 0.000 0.542 285 R N 4.397 124.869 120.500 -0.046 0.000 2.628 285 R HA 0.937 5.277 4.340 0.000 0.000 0.288 285 R C -1.870 174.359 176.300 -0.120 0.000 0.980 285 R CA -0.547 55.467 56.100 -0.145 0.000 0.891 285 R CB 1.559 31.746 30.300 -0.188 0.000 1.188 285 R HN 0.715 nan 8.270 nan 0.000 0.450 286 L N 0.133 121.241 121.223 -0.191 0.000 2.892 286 L HA 0.546 4.886 4.340 0.000 0.000 0.269 286 L C -1.873 174.828 176.870 -0.281 0.000 1.058 286 L CA -1.062 53.680 54.840 -0.163 0.000 0.923 286 L CB 0.799 42.869 42.059 0.018 0.000 1.518 286 L HN 0.427 nan 8.230 nan 0.000 0.402 287 Y N 0.038 120.349 120.300 0.019 0.000 2.328 287 Y HA 0.441 4.991 4.550 0.000 0.000 0.337 287 Y C 0.533 176.478 175.900 0.076 0.000 1.008 287 Y CA -0.213 57.908 58.100 0.036 0.000 1.129 287 Y CB 0.770 39.246 38.460 0.027 0.000 1.185 287 Y HN 0.597 nan 8.280 nan 0.000 0.476 288 H N 6.591 125.756 119.070 0.158 0.000 3.125 288 H HA -0.027 4.529 4.556 0.000 0.000 0.310 288 H C -1.587 173.821 175.328 0.134 0.000 0.980 288 H CA -0.942 55.193 56.048 0.145 0.000 1.422 288 H CB 1.411 31.252 29.762 0.132 0.000 1.432 288 H HN 0.506 nan 8.280 nan 0.000 0.577 289 P HA -0.154 nan 4.420 nan 0.000 0.221 289 P C 1.182 178.561 177.300 0.131 0.000 1.145 289 P CA 0.951 64.060 63.100 0.015 0.000 0.795 289 P CB 0.577 32.233 31.700 -0.073 0.000 0.775 290 I N -0.095 120.682 120.570 0.344 0.000 3.136 290 I HA -0.034 4.136 4.170 0.000 0.000 0.262 290 I C 2.490 178.749 176.117 0.237 0.000 1.132 290 I CA 1.392 62.870 61.300 0.296 0.000 1.450 290 I CB -1.685 36.512 38.000 0.327 0.000 1.315 290 I HN 0.052 nan 8.210 nan 0.000 0.460 291 S N 0.623 116.488 115.700 0.275 0.000 2.470 291 S HA 0.132 4.602 4.470 0.000 0.000 0.225 291 S C 1.840 176.509 174.600 0.114 0.000 1.006 291 S CA 0.777 59.020 58.200 0.071 0.000 0.934 291 S CB 0.022 63.150 63.200 -0.121 0.000 0.778 291 S HN 0.587 nan 8.310 nan 0.000 0.517 292 G N 1.241 110.164 108.800 0.206 0.000 2.184 292 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 292 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 292 G C 0.090 175.128 174.900 0.231 0.000 0.975 292 G CA 0.298 45.506 45.100 0.179 0.000 0.642 292 G HN 0.610 nan 8.290 nan 0.000 0.536 293 I N 1.448 122.129 120.570 0.184 0.000 2.618 293 I HA 0.215 4.385 4.170 0.000 0.000 0.284 293 I C 1.131 177.324 176.117 0.127 0.000 1.146 293 I CA -0.112 61.266 61.300 0.131 0.000 1.425 293 I CB 0.835 38.859 38.000 0.040 0.000 1.383 293 I HN 0.365 nan 8.210 nan 0.000 0.562 297 W N 2.857 123.955 121.300 -0.336 0.000 2.950 297 W HA 0.485 5.145 4.660 -0.000 0.000 0.340 297 W C -0.342 175.914 176.519 -0.438 0.000 1.139 297 W CA -0.626 56.558 57.345 -0.269 0.000 1.188 297 W CB 1.833 31.197 29.460 -0.160 0.000 1.426 297 W HN 0.519 nan 8.180 nan 0.000 0.531 298 H N 0.768 119.950 119.070 0.186 0.000 2.600 298 H HA 0.584 5.140 4.556 0.000 0.000 0.357 298 H C -0.903 174.500 175.328 0.125 0.000 1.106 298 H CA -0.572 55.541 56.048 0.109 0.000 1.193 298 H CB 2.263 32.062 29.762 0.063 0.000 1.594 298 H HN 0.414 nan 8.280 nan 0.000 0.526 299 A N 4.729 127.690 122.820 0.235 0.000 2.375 299 A HA 0.486 4.806 4.320 0.000 0.000 0.291 299 A C -2.784 174.996 177.584 0.326 0.000 1.160 299 A CA -1.607 50.575 52.037 0.242 0.000 0.747 299 A CB 0.984 20.108 19.000 0.207 0.000 1.170 299 A HN 0.308 nan 8.150 nan 0.000 0.458 300 P HA 0.162 nan 4.420 nan 0.000 0.268 300 P C 0.267 177.543 177.300 -0.039 0.000 1.208 300 P CA -0.065 63.095 63.100 0.101 0.000 0.777 300 P CB 0.350 32.079 31.700 0.048 0.000 0.875 301 I N 0.055 120.546 120.570 -0.132 0.000 2.752 301 I HA 0.188 4.358 4.170 0.000 0.000 0.287 301 I C -2.189 173.733 176.117 -0.326 0.000 1.188 301 I CA -1.899 59.140 61.300 -0.435 0.000 1.427 301 I CB -0.612 37.297 38.000 -0.151 0.000 1.365 301 I HN 0.173 nan 8.210 nan 0.000 0.585 302 P HA 0.010 nan 4.420 nan 0.000 0.271 302 P C 0.308 177.574 177.300 -0.057 0.000 1.233 302 P CA -0.271 62.739 63.100 -0.150 0.000 0.789 302 P CB 0.459 32.100 31.700 -0.097 0.000 0.951 303 Q N 0.886 120.673 119.800 -0.022 0.000 2.181 303 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 303 Q C 0.431 176.454 176.000 0.037 0.000 0.980 303 Q CA 1.491 57.295 55.803 0.002 0.000 0.862 303 Q CB -0.798 27.942 28.738 0.004 0.000 0.905 303 Q HN 0.646 nan 8.270 nan 0.000 0.429 307 E N 0.538 120.715 120.200 -0.038 0.000 2.106 307 E HA -0.193 4.157 4.350 0.000 0.000 0.192 307 E C 2.014 178.544 176.600 -0.117 0.000 0.984 307 E CA 1.709 58.079 56.400 -0.050 0.000 0.806 307 E CB 0.074 29.772 29.700 -0.003 0.000 0.750 307 E HN 0.440 nan 8.360 nan 0.000 0.458 308 L N 1.088 122.208 121.223 -0.172 0.000 2.017 308 L HA -0.179 4.161 4.340 0.000 0.000 0.208 308 L C 2.067 178.703 176.870 -0.390 0.000 1.073 308 L CA 1.595 56.239 54.840 -0.326 0.000 0.745 308 L CB -0.218 41.474 42.059 -0.612 0.000 0.894 308 L HN 0.111 nan 8.230 nan 0.000 0.432 309 I N -0.660 119.717 120.570 -0.322 0.000 2.226 309 I HA -0.285 3.885 4.170 0.000 0.000 0.245 309 I C 2.378 178.324 176.117 -0.285 0.000 1.100 309 I CA 1.405 62.507 61.300 -0.331 0.000 1.374 309 I CB -0.415 37.536 38.000 -0.080 0.000 1.057 309 I HN 0.358 nan 8.210 nan 0.000 0.413 310 E N 0.047 120.143 120.200 -0.173 0.000 2.118 310 E HA -0.165 4.185 4.350 0.000 0.000 0.195 310 E C 1.238 177.723 176.600 -0.191 0.000 0.992 310 E CA 0.818 57.145 56.400 -0.122 0.000 0.804 310 E CB -0.063 29.592 29.700 -0.075 0.000 0.741 310 E HN 0.246 nan 8.360 nan 0.000 0.458 314 A N 1.331 124.123 122.820 -0.048 0.000 1.902 314 A HA -0.197 4.123 4.320 0.000 0.000 0.217 314 A C 1.736 179.319 177.584 -0.002 0.000 1.181 314 A CA 1.935 53.956 52.037 -0.027 0.000 0.623 314 A CB -0.687 18.268 19.000 -0.074 0.000 0.818 314 A HN 0.581 nan 8.150 nan 0.000 0.443 315 D N -1.453 118.884 120.400 -0.106 0.000 2.117 315 D HA -0.177 4.463 4.640 0.000 0.000 0.197 315 D C 1.705 178.140 176.300 0.226 0.000 0.987 315 D CA 1.275 55.269 54.000 -0.011 0.000 0.829 315 D CB -0.172 40.481 40.800 -0.246 0.000 0.961 315 D HN 0.318 nan 8.370 nan 0.000 0.460 316 F N 1.923 121.918 119.950 0.075 0.000 2.186 316 F HA -0.014 4.513 4.527 0.000 0.000 0.299 316 F C 2.216 178.128 175.800 0.186 0.000 1.090 316 F CA 1.009 59.121 58.000 0.186 0.000 1.307 316 F CB -0.263 38.890 39.000 0.255 0.000 1.019 316 F HN -0.006 nan 8.300 nan 0.000 0.489 317 E N -0.206 120.088 120.200 0.156 0.000 2.072 317 E HA -0.195 4.155 4.350 0.000 0.000 0.191 317 E C 2.026 178.654 176.600 0.047 0.000 0.985 317 E CA 1.406 57.826 56.400 0.034 0.000 0.801 317 E CB -0.272 29.465 29.700 0.060 0.000 0.750 317 E HN 0.523 nan 8.360 nan 0.000 0.452 318 E N 0.086 120.345 120.200 0.099 0.000 2.106 318 E HA -0.219 4.131 4.350 0.000 0.000 0.192 318 E C 2.027 178.697 176.600 0.117 0.000 0.984 318 E CA 1.057 57.518 56.400 0.102 0.000 0.806 318 E CB -0.145 29.619 29.700 0.107 0.000 0.750 318 E HN 0.301 nan 8.360 nan 0.000 0.458 319 H N 1.434 120.544 119.070 0.068 0.000 2.353 319 H HA -0.025 4.531 4.556 0.000 0.000 0.300 319 H C 1.492 176.810 175.328 -0.016 0.000 1.090 319 H CA 1.575 57.665 56.048 0.070 0.000 1.327 319 H CB 0.211 30.082 29.762 0.180 0.000 1.383 319 H HN -0.109 nan 8.280 nan 0.000 0.508 320 K N -0.427 119.881 120.400 -0.154 0.000 2.555 320 K HA -0.068 4.252 4.320 0.000 0.000 0.193 320 K C 0.855 177.369 176.600 -0.145 0.000 1.032 320 K CA 0.874 57.010 56.287 -0.252 0.000 1.004 320 K CB 0.245 32.547 32.500 -0.331 0.000 0.804 320 K HN 0.348 nan 8.250 nan 0.000 0.496 321 D N 1.082 121.448 120.400 -0.056 0.000 2.339 321 D HA -0.067 4.573 4.640 0.000 0.000 0.217 321 D C 1.481 177.817 176.300 0.060 0.000 1.050 321 D CA 0.228 54.259 54.000 0.051 0.000 0.856 321 D CB 0.329 41.209 40.800 0.134 0.000 0.922 321 D HN 0.137 nan 8.370 nan 0.000 0.518 322 E N -0.426 119.750 120.200 -0.040 0.000 2.108 322 E HA -0.224 4.126 4.350 0.000 0.000 0.203 322 E C 1.212 177.820 176.600 0.013 0.000 1.022 322 E CA 1.875 58.254 56.400 -0.036 0.000 0.823 322 E CB 0.179 29.801 29.700 -0.131 0.000 0.744 322 E HN 0.268 nan 8.360 nan 0.000 0.456 323 V N -2.497 117.413 119.914 -0.007 0.000 3.078 323 V HA 0.229 4.349 4.120 0.000 0.000 0.344 323 V C 0.617 176.703 176.094 -0.012 0.000 1.409 323 V CA 0.140 62.447 62.300 0.011 0.000 1.146 323 V CB 0.748 32.559 31.823 -0.020 0.000 1.126 323 V HN -0.013 nan 8.190 nan 0.000 0.513 324 D N 0.840 121.224 120.400 -0.027 0.000 2.350 324 D HA -0.040 4.600 4.640 0.000 0.000 0.216 324 D C 0.778 176.822 176.300 -0.427 0.000 0.968 324 D CA 1.439 55.292 54.000 -0.245 0.000 0.894 324 D CB 0.059 40.660 40.800 -0.333 0.000 0.909 324 D HN 0.756 nan 8.370 nan 0.000 0.520 325 W N -0.111 121.170 121.300 -0.032 0.000 2.653 325 W HA 0.327 4.987 4.660 0.000 0.000 0.391 325 W C 0.132 176.639 176.519 -0.021 0.000 0.962 325 W CA -0.755 56.575 57.345 -0.024 0.000 1.900 325 W CB -0.348 29.100 29.460 -0.020 0.000 1.176 325 W HN -0.178 nan 8.180 nan 0.000 0.582 326 L N 0.000 121.298 121.223 0.125 0.000 2.949 326 L HA 0.000 4.340 4.340 0.000 0.000 0.249 326 L CA 0.000 54.885 54.840 0.076 0.000 0.813 326 L CB 0.000 42.081 42.059 0.036 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502