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 1t95_1_A DATA FIRST_RESID 11 DATA SEQUENCE DKAVIARLRK GGEEFEVLVD PYLARDLKEG KEVNFEDLLA AEEVFKDAKK DATA SEQUENCE GERASVDELR KIFGTDDVFE IARKIILEGE VQITAEQRRE XLEAKRKQII DATA SEQUENCE NFISRNTIDP RTNAPHPPSR IERALEEAKV HIDIFKSVEA QVKDIVKALK DATA SEQUENCE PILPLKFEEX EIAIKIPPEH TGRAISALYN FGGVTREEWQ RDGSWICVXR DATA SEQUENCE IPSGXYGDLX DLLGKVAKGE ALTKVLRRIG 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.306 176.300 0.010 0.000 2.045 11 D CA 0.000 54.000 54.000 0.000 0.000 0.868 11 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 12 K N 0.472 120.883 120.400 0.017 0.000 2.243 12 K HA 0.332 4.651 4.320 -0.002 0.000 0.201 12 K C 1.193 177.815 176.600 0.035 0.000 1.051 12 K CA 0.882 57.189 56.287 0.032 0.000 0.970 12 K CB 0.387 32.907 32.500 0.034 0.000 0.755 12 K HN 0.276 nan 8.250 nan 0.000 0.465 13 A N 1.459 124.291 122.820 0.020 0.000 2.332 13 A HA 0.390 4.709 4.320 -0.002 0.000 0.258 13 A C 0.039 177.623 177.584 0.001 0.000 1.087 13 A CA -0.552 51.493 52.037 0.013 0.000 0.802 13 A CB 0.492 19.499 19.000 0.011 0.000 1.042 13 A HN 0.054 nan 8.150 nan 0.000 0.489 14 V N -0.294 119.617 119.914 -0.005 0.000 2.960 14 V HA 0.710 4.829 4.120 -0.002 0.000 0.315 14 V C -0.192 175.894 176.094 -0.015 0.000 1.087 14 V CA -0.973 61.319 62.300 -0.013 0.000 0.982 14 V CB 1.471 33.284 31.823 -0.017 0.000 1.039 14 V HN 0.708 nan 8.190 nan 0.000 0.437 15 I N 2.829 123.389 120.570 -0.016 0.000 2.416 15 I HA 0.606 4.774 4.170 -0.002 0.000 0.288 15 I C 0.709 176.825 176.117 -0.002 0.000 1.051 15 I CA 0.026 61.322 61.300 -0.006 0.000 1.375 15 I CB 1.330 39.322 38.000 -0.014 0.000 1.407 15 I HN 0.964 nan 8.210 nan 0.000 0.516 16 A N 7.813 130.639 122.820 0.010 0.000 2.305 16 A HA 0.749 5.067 4.320 -0.002 0.000 0.322 16 A C -0.323 177.288 177.584 0.045 0.000 1.187 16 A CA -0.577 51.461 52.037 0.002 0.000 0.825 16 A CB 1.040 20.026 19.000 -0.023 0.000 1.164 16 A HN 0.805 nan 8.150 nan 0.000 0.498 17 R N 1.580 122.106 120.500 0.044 0.000 2.673 17 R HA 0.722 5.060 4.340 -0.002 0.000 0.281 17 R C -2.408 173.950 176.300 0.097 0.000 0.991 17 R CA -0.649 55.499 56.100 0.081 0.000 0.896 17 R CB 1.570 31.901 30.300 0.051 0.000 1.201 17 R HN 0.683 nan 8.270 nan 0.000 0.457 18 L N 2.845 124.167 121.223 0.165 0.000 2.505 18 L HA 0.493 4.832 4.340 -0.002 0.000 0.266 18 L C -1.338 175.675 176.870 0.238 0.000 0.954 18 L CA -0.379 54.575 54.840 0.189 0.000 0.852 18 L CB 1.911 44.114 42.059 0.240 0.000 1.282 18 L HN 0.676 nan 8.230 nan 0.000 0.403 19 R N 4.084 124.674 120.500 0.150 0.000 2.221 19 R HA 0.534 4.873 4.340 -0.002 0.000 0.327 19 R C -1.025 175.357 176.300 0.136 0.000 1.033 19 R CA -0.419 55.754 56.100 0.121 0.000 0.887 19 R CB 0.709 31.040 30.300 0.052 0.000 1.057 19 R HN 0.682 nan 8.270 nan 0.000 0.455 20 K N 2.248 122.758 120.400 0.183 0.000 2.565 20 K HA 0.254 4.573 4.320 -0.002 0.000 0.249 20 K C -0.470 176.180 176.600 0.083 0.000 0.958 20 K CA -0.022 56.316 56.287 0.086 0.000 0.806 20 K CB 1.615 34.083 32.500 -0.054 0.000 1.194 20 K HN 0.750 nan 8.250 nan 0.000 0.434 21 G N 2.596 111.403 108.800 0.011 0.000 2.273 21 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.280 21 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.280 21 G C 0.709 175.623 174.900 0.023 0.000 1.047 21 G CA 0.646 45.752 45.100 0.008 0.000 0.869 21 G HN 1.444 nan 8.290 nan 0.000 0.502 22 G N -1.857 106.951 108.800 0.014 0.000 2.155 22 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.257 22 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.257 22 G C 0.031 174.913 174.900 -0.030 0.000 0.983 22 G CA 1.117 46.215 45.100 -0.004 0.000 0.676 22 G HN 1.075 nan 8.290 nan 0.000 0.528 23 E N -0.002 120.173 120.200 -0.040 0.000 2.343 23 E HA 0.460 4.809 4.350 -0.002 0.000 0.270 23 E C -0.481 175.917 176.600 -0.336 0.000 0.895 23 E CA -0.751 55.520 56.400 -0.213 0.000 0.767 23 E CB 1.419 30.947 29.700 -0.287 0.000 1.248 23 E HN 0.320 nan 8.360 nan 0.000 0.440 24 E N 1.384 121.319 120.200 -0.442 0.000 2.216 24 E HA 0.463 4.812 4.350 -0.002 0.000 0.279 24 E C -0.674 175.573 176.600 -0.590 0.000 0.997 24 E CA -0.343 55.869 56.400 -0.313 0.000 0.817 24 E CB 0.876 30.487 29.700 -0.149 0.000 1.096 24 E HN 0.244 nan 8.360 nan 0.000 0.393 25 F N 0.791 120.820 119.950 0.132 0.000 2.556 25 F HA 0.338 4.864 4.527 -0.002 0.000 0.314 25 F C 0.353 176.233 175.800 0.133 0.000 1.106 25 F CA -0.719 57.378 58.000 0.161 0.000 0.911 25 F CB 1.886 41.035 39.000 0.247 0.000 1.190 25 F HN 0.208 nan 8.300 nan 0.000 0.448 26 E N 1.977 122.371 120.200 0.324 0.000 2.293 26 E HA 0.730 5.079 4.350 -0.002 0.000 0.270 26 E C -1.419 175.364 176.600 0.304 0.000 0.879 26 E CA -1.130 55.417 56.400 0.245 0.000 0.756 26 E CB 3.247 33.050 29.700 0.173 0.000 1.208 26 E HN 0.414 nan 8.360 nan 0.000 0.428 27 V N -0.675 119.367 119.914 0.214 0.000 3.102 27 V HA 0.642 4.761 4.120 -0.002 0.000 0.312 27 V C -0.911 175.275 176.094 0.153 0.000 1.135 27 V CA -1.087 61.354 62.300 0.236 0.000 1.022 27 V CB 1.576 33.477 31.823 0.131 0.000 1.056 27 V HN 0.560 nan 8.190 nan 0.000 0.436 28 L N 3.211 124.534 121.223 0.168 0.000 2.319 28 L HA 0.837 5.176 4.340 -0.002 0.000 0.281 28 L C -0.475 176.427 176.870 0.054 0.000 1.005 28 L CA -0.690 54.196 54.840 0.078 0.000 0.828 28 L CB 1.693 43.790 42.059 0.064 0.000 1.227 28 L HN 0.830 nan 8.230 nan 0.000 0.415 29 V N -1.069 118.852 119.914 0.011 0.000 3.007 29 V HA 0.490 4.609 4.120 -0.002 0.000 0.311 29 V C -0.681 175.403 176.094 -0.016 0.000 1.120 29 V CA -0.926 61.361 62.300 -0.022 0.000 0.980 29 V CB 2.199 33.985 31.823 -0.062 0.000 1.033 29 V HN 0.653 nan 8.190 nan 0.000 0.429 30 D N 4.169 124.557 120.400 -0.021 0.000 2.371 30 D HA 0.227 4.866 4.640 -0.002 0.000 0.256 30 D C -1.514 174.794 176.300 0.014 0.000 1.193 30 D CA -1.299 52.714 54.000 0.022 0.000 0.881 30 D CB 2.163 42.979 40.800 0.027 0.000 1.143 30 D HN 0.487 nan 8.370 nan 0.000 0.473 31 P HA -0.146 nan 4.420 nan 0.000 0.220 31 P C 0.906 178.099 177.300 -0.179 0.000 1.148 31 P CA 1.029 64.062 63.100 -0.111 0.000 0.803 31 P CB 0.070 31.652 31.700 -0.198 0.000 0.782 32 Y N -0.287 120.016 120.300 0.005 0.000 2.243 32 Y HA 0.001 4.550 4.550 -0.002 0.000 0.293 32 Y C 2.649 178.543 175.900 -0.010 0.000 1.124 32 Y CA 0.738 58.841 58.100 0.005 0.000 1.159 32 Y CB -1.108 37.348 38.460 -0.007 0.000 1.008 32 Y HN -0.231 nan 8.280 nan 0.000 0.527 33 L N -0.815 120.469 121.223 0.102 0.000 2.093 33 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 33 L C 2.655 179.483 176.870 -0.069 0.000 1.085 33 L CA 0.951 55.787 54.840 -0.007 0.000 0.755 33 L CB -0.788 41.231 42.059 -0.067 0.000 0.904 33 L HN 0.225 nan 8.230 nan 0.000 0.435 34 A N 0.121 122.895 122.820 -0.077 0.000 1.902 34 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 34 A C 2.485 180.045 177.584 -0.040 0.000 1.181 34 A CA 1.553 53.529 52.037 -0.102 0.000 0.623 34 A CB -0.583 18.355 19.000 -0.103 0.000 0.818 34 A HN 0.284 nan 8.150 nan 0.000 0.443 35 R N 0.139 120.666 120.500 0.046 0.000 2.083 35 R HA -0.196 4.143 4.340 -0.002 0.000 0.237 35 R C 1.351 177.719 176.300 0.112 0.000 1.137 35 R CA 2.252 58.463 56.100 0.185 0.000 0.951 35 R CB -0.806 29.591 30.300 0.162 0.000 0.851 35 R HN 0.475 nan 8.270 nan 0.000 0.434 36 D N 0.892 121.325 120.400 0.056 0.000 2.123 36 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 36 D C 1.943 178.252 176.300 0.015 0.000 0.992 36 D CA 0.996 55.017 54.000 0.035 0.000 0.833 36 D CB -0.355 40.456 40.800 0.019 0.000 0.954 36 D HN 0.179 nan 8.370 nan 0.000 0.455 37 L N 1.044 122.255 121.223 -0.021 0.000 2.046 37 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 37 L C 1.943 178.811 176.870 -0.003 0.000 1.077 37 L CA 1.773 56.599 54.840 -0.024 0.000 0.747 37 L CB -0.170 41.839 42.059 -0.083 0.000 0.896 37 L HN -0.108 nan 8.230 nan 0.000 0.432 38 K N -0.676 119.718 120.400 -0.011 0.000 2.211 38 K HA -0.139 4.180 4.320 -0.002 0.000 0.203 38 K C 1.850 178.477 176.600 0.045 0.000 1.050 38 K CA 1.302 57.585 56.287 -0.007 0.000 0.945 38 K CB -0.106 32.350 32.500 -0.073 0.000 0.732 38 K HN 0.460 nan 8.250 nan 0.000 0.451 39 E N -0.379 119.858 120.200 0.062 0.000 2.347 39 E HA -0.062 4.286 4.350 -0.002 0.000 0.196 39 E C 0.831 177.447 176.600 0.026 0.000 1.008 39 E CA 0.556 56.986 56.400 0.049 0.000 0.852 39 E CB 0.200 29.926 29.700 0.042 0.000 0.783 39 E HN 0.513 nan 8.360 nan 0.000 0.505 40 G N 1.771 110.585 108.800 0.025 0.000 2.144 40 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 40 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 40 G C 0.044 174.958 174.900 0.023 0.000 0.988 40 G CA -0.177 44.936 45.100 0.022 0.000 0.659 40 G HN 0.058 nan 8.290 nan 0.000 0.522 41 K N 0.440 120.854 120.400 0.023 0.000 2.126 41 K HA 0.407 4.726 4.320 -0.002 0.000 0.257 41 K C 0.090 176.710 176.600 0.032 0.000 1.007 41 K CA -0.561 55.740 56.287 0.024 0.000 0.928 41 K CB 0.809 33.321 32.500 0.020 0.000 1.013 41 K HN 0.115 nan 8.250 nan 0.000 0.473 42 E N 1.507 121.728 120.200 0.035 0.000 2.316 42 E HA 0.164 4.513 4.350 -0.002 0.000 0.275 42 E C -0.492 176.135 176.600 0.044 0.000 1.029 42 E CA -0.238 56.193 56.400 0.051 0.000 0.871 42 E CB 1.135 30.861 29.700 0.044 0.000 1.022 42 E HN 0.171 nan 8.360 nan 0.000 0.418 43 V N 3.198 123.155 119.914 0.071 0.000 2.735 43 V HA 0.182 4.301 4.120 -0.002 0.000 0.310 43 V C 0.107 176.245 176.094 0.074 0.000 1.061 43 V CA -1.111 61.195 62.300 0.011 0.000 0.913 43 V CB 2.219 33.967 31.823 -0.125 0.000 1.005 43 V HN 0.529 nan 8.190 nan 0.000 0.428 44 N N 2.869 121.576 118.700 0.011 0.000 2.415 44 N HA 0.173 4.912 4.740 -0.002 0.000 0.250 44 N C 0.563 176.046 175.510 -0.044 0.000 1.127 44 N CA -0.014 53.058 53.050 0.038 0.000 0.945 44 N CB 0.353 38.852 38.487 0.019 0.000 1.196 44 N HN 0.515 nan 8.380 nan 0.000 0.499 45 F N 1.758 121.529 119.950 -0.299 0.000 2.250 45 F HA -0.091 4.435 4.527 -0.002 0.000 0.301 45 F C 2.038 177.563 175.800 -0.459 0.000 1.077 45 F CA 0.924 58.553 58.000 -0.617 0.000 1.348 45 F CB 0.130 38.286 39.000 -1.407 0.000 1.040 45 F HN 0.551 nan 8.300 nan 0.000 0.509 46 E N -0.111 120.082 120.200 -0.012 0.000 2.153 46 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 46 E C 1.465 178.087 176.600 0.037 0.000 0.988 46 E CA 1.402 57.873 56.400 0.118 0.000 0.811 46 E CB -0.251 29.547 29.700 0.164 0.000 0.746 46 E HN 0.444 nan 8.360 nan 0.000 0.466 47 D N 0.504 120.892 120.400 -0.019 0.000 2.183 47 D HA -0.066 4.573 4.640 -0.002 0.000 0.205 47 D C 2.004 178.258 176.300 -0.076 0.000 0.962 47 D CA 0.206 54.187 54.000 -0.032 0.000 0.849 47 D CB -0.189 40.591 40.800 -0.033 0.000 0.978 47 D HN 0.062 nan 8.370 nan 0.000 0.488 48 L N 0.500 121.618 121.223 -0.176 0.000 2.017 48 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 48 L C 0.447 177.220 176.870 -0.161 0.000 1.073 48 L CA 1.356 56.048 54.840 -0.245 0.000 0.745 48 L CB -0.408 41.318 42.059 -0.555 0.000 0.894 48 L HN -0.084 nan 8.230 nan 0.000 0.432 49 L N 0.249 121.395 121.223 -0.129 0.000 2.313 49 L HA 0.216 4.555 4.340 -0.002 0.000 0.282 49 L C 1.576 178.473 176.870 0.046 0.000 1.092 49 L CA 0.109 54.943 54.840 -0.009 0.000 0.831 49 L CB 1.075 43.180 42.059 0.077 0.000 1.159 49 L HN 0.237 nan 8.230 nan 0.000 0.442 50 A N 3.617 126.471 122.820 0.057 0.000 2.067 50 A HA 0.318 4.637 4.320 -0.002 0.000 0.219 50 A C 0.943 178.591 177.584 0.107 0.000 1.158 50 A CA 1.280 53.360 52.037 0.071 0.000 0.661 50 A CB -0.085 18.950 19.000 0.058 0.000 0.801 50 A HN 0.720 nan 8.150 nan 0.000 0.452 51 A N -0.823 122.088 122.820 0.152 0.000 2.520 51 A HA 0.576 4.895 4.320 -0.002 0.000 0.298 51 A C -0.411 177.271 177.584 0.163 0.000 1.051 51 A CA -0.372 51.771 52.037 0.176 0.000 0.690 51 A CB 0.750 19.916 19.000 0.276 0.000 1.281 51 A HN 0.195 nan 8.150 nan 0.000 0.402 52 E N 1.814 122.088 120.200 0.123 0.000 2.122 52 E HA 0.265 4.614 4.350 -0.002 0.000 0.288 52 E C -0.749 175.854 176.600 0.004 0.000 1.260 52 E CA 0.106 56.578 56.400 0.120 0.000 1.344 52 E CB 0.064 29.823 29.700 0.099 0.000 1.337 52 E HN 0.511 nan 8.360 nan 0.000 0.484 53 E N 0.496 120.667 120.200 -0.049 0.000 2.366 53 E HA 0.264 4.613 4.350 -0.002 0.000 0.278 53 E C -1.146 175.259 176.600 -0.325 0.000 0.923 53 E CA -0.830 55.399 56.400 -0.285 0.000 0.761 53 E CB 2.333 31.672 29.700 -0.603 0.000 1.231 53 E HN 0.037 nan 8.360 nan 0.000 0.443 54 V N 2.728 122.439 119.914 -0.339 0.000 2.394 54 V HA 0.448 4.566 4.120 -0.002 0.000 0.282 54 V C -0.400 175.513 176.094 -0.303 0.000 1.031 54 V CA -0.544 61.640 62.300 -0.193 0.000 0.881 54 V CB 0.257 32.027 31.823 -0.089 0.000 0.982 54 V HN 0.446 nan 8.190 nan 0.000 0.451 55 F N 3.300 123.326 119.950 0.126 0.000 2.432 55 F HA 0.542 5.067 4.527 -0.002 0.000 0.329 55 F C 1.298 177.169 175.800 0.118 0.000 1.076 55 F CA -0.803 57.261 58.000 0.105 0.000 1.018 55 F CB 1.439 40.476 39.000 0.061 0.000 1.201 55 F HN 0.294 nan 8.300 nan 0.000 0.489 56 K N 0.181 120.720 120.400 0.231 0.000 2.243 56 K HA 0.029 4.348 4.320 -0.002 0.000 0.201 56 K C -0.264 176.375 176.600 0.065 0.000 1.051 56 K CA 0.870 57.187 56.287 0.050 0.000 0.970 56 K CB 0.081 32.578 32.500 -0.007 0.000 0.755 56 K HN 0.540 nan 8.250 nan 0.000 0.465 57 D N -0.824 119.662 120.400 0.144 0.000 2.312 57 D HA 0.234 4.873 4.640 -0.002 0.000 0.229 57 D C 0.044 176.338 176.300 -0.009 0.000 1.337 57 D CA -0.029 54.003 54.000 0.053 0.000 0.964 57 D CB 1.063 41.875 40.800 0.020 0.000 1.456 57 D HN -0.064 nan 8.370 nan 0.000 0.547 58 A N 3.724 126.456 122.820 -0.146 0.000 1.930 58 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 58 A C 1.913 179.252 177.584 -0.408 0.000 1.175 58 A CA 1.095 52.769 52.037 -0.604 0.000 0.627 58 A CB -0.043 18.591 19.000 -0.610 0.000 0.815 58 A HN 0.497 nan 8.150 nan 0.000 0.443 59 K N -0.230 120.046 120.400 -0.207 0.000 2.097 59 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 59 K C 1.560 178.100 176.600 -0.100 0.000 1.049 59 K CA 1.620 57.826 56.287 -0.136 0.000 0.933 59 K CB -0.118 32.332 32.500 -0.083 0.000 0.717 59 K HN 0.356 nan 8.250 nan 0.000 0.442 60 K N -0.519 119.837 120.400 -0.073 0.000 2.444 60 K HA 0.051 4.370 4.320 -0.002 0.000 0.193 60 K C 0.763 177.359 176.600 -0.007 0.000 1.024 60 K CA 0.461 56.729 56.287 -0.031 0.000 1.077 60 K CB 0.606 33.102 32.500 -0.006 0.000 0.833 60 K HN 0.309 nan 8.250 nan 0.000 0.517 61 G N 2.245 111.020 108.800 -0.041 0.000 2.203 61 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.263 61 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.263 61 G C -0.262 174.781 174.900 0.239 0.000 1.012 61 G CA 0.336 45.486 45.100 0.082 0.000 0.749 61 G HN 0.484 nan 8.290 nan 0.000 0.512 62 E N 0.756 121.080 120.200 0.207 0.000 2.029 62 E HA 0.285 4.633 4.350 -0.002 0.000 0.276 62 E C 0.881 177.655 176.600 0.290 0.000 1.163 62 E CA -0.600 55.915 56.400 0.192 0.000 0.909 62 E CB 0.191 29.956 29.700 0.107 0.000 1.046 62 E HN 0.468 nan 8.360 nan 0.000 0.406 63 R N 2.208 122.825 120.500 0.195 0.000 2.490 63 R HA 0.307 4.646 4.340 -0.002 0.000 0.280 63 R C -0.120 176.201 176.300 0.034 0.000 1.077 63 R CA -0.360 55.754 56.100 0.023 0.000 1.065 63 R CB 1.152 31.400 30.300 -0.086 0.000 1.003 63 R HN 0.457 nan 8.270 nan 0.000 0.470 64 A N 1.925 124.759 122.820 0.024 0.000 2.401 64 A HA 0.208 4.527 4.320 -0.002 0.000 0.259 64 A C 0.369 177.989 177.584 0.059 0.000 1.103 64 A CA -0.433 51.674 52.037 0.116 0.000 0.789 64 A CB 0.458 19.608 19.000 0.249 0.000 1.035 64 A HN 0.798 nan 8.150 nan 0.000 0.491 65 S N 1.822 117.569 115.700 0.078 0.000 2.603 65 S HA 0.264 4.733 4.470 -0.002 0.000 0.268 65 S C 1.064 175.689 174.600 0.042 0.000 1.317 65 S CA -0.160 58.067 58.200 0.044 0.000 1.012 65 S CB 1.080 64.308 63.200 0.046 0.000 0.926 65 S HN 0.706 nan 8.310 nan 0.000 0.539 66 V N 1.565 121.488 119.914 0.014 0.000 2.332 66 V HA -0.158 3.961 4.120 -0.002 0.000 0.248 66 V C 2.088 178.195 176.094 0.022 0.000 1.055 66 V CA 2.327 64.630 62.300 0.005 0.000 1.038 66 V CB -0.991 30.825 31.823 -0.011 0.000 0.651 66 V HN 0.864 nan 8.190 nan 0.000 0.450 67 D N -0.501 119.916 120.400 0.028 0.000 2.117 67 D HA -0.172 4.466 4.640 -0.002 0.000 0.198 67 D C 2.177 178.508 176.300 0.051 0.000 0.982 67 D CA 1.426 55.445 54.000 0.031 0.000 0.828 67 D CB -0.149 40.666 40.800 0.026 0.000 0.967 67 D HN 0.600 nan 8.370 nan 0.000 0.464 68 E N 0.134 120.382 120.200 0.080 0.000 2.106 68 E HA -0.112 4.236 4.350 -0.002 0.000 0.192 68 E C 2.122 178.804 176.600 0.137 0.000 0.984 68 E CA 0.494 56.970 56.400 0.126 0.000 0.806 68 E CB -0.037 29.774 29.700 0.186 0.000 0.750 68 E HN 0.208 nan 8.360 nan 0.000 0.458 69 L N 0.161 121.457 121.223 0.121 0.000 2.017 69 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 69 L C 2.811 179.743 176.870 0.104 0.000 1.073 69 L CA 1.346 56.259 54.840 0.121 0.000 0.745 69 L CB -0.416 41.666 42.059 0.038 0.000 0.894 69 L HN 0.087 nan 8.230 nan 0.000 0.432 70 R N 0.156 120.688 120.500 0.054 0.000 2.103 70 R HA -0.235 4.103 4.340 -0.002 0.000 0.242 70 R C 2.356 178.669 176.300 0.022 0.000 1.142 70 R CA 1.790 57.910 56.100 0.033 0.000 0.960 70 R CB -0.295 30.015 30.300 0.016 0.000 0.858 70 R HN 0.287 nan 8.270 nan 0.000 0.439 71 K N 0.573 120.985 120.400 0.020 0.000 2.002 71 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 71 K C 1.917 178.491 176.600 -0.043 0.000 1.048 71 K CA 1.375 57.662 56.287 0.000 0.000 0.930 71 K CB 0.094 32.604 32.500 0.018 0.000 0.714 71 K HN 0.072 nan 8.250 nan 0.000 0.438 72 I N -0.190 120.330 120.570 -0.084 0.000 2.400 72 I HA -0.113 4.056 4.170 -0.002 0.000 0.248 72 I C 1.672 177.508 176.117 -0.468 0.000 1.109 72 I CA 1.111 62.243 61.300 -0.279 0.000 1.425 72 I CB -0.449 37.323 38.000 -0.381 0.000 1.094 72 I HN 0.111 nan 8.210 nan 0.000 0.425 73 F N 0.737 120.604 119.950 -0.139 0.000 2.714 73 F HA 0.301 4.827 4.527 -0.002 0.000 0.294 73 F C 1.851 177.601 175.800 -0.083 0.000 1.120 73 F CA 0.664 58.583 58.000 -0.134 0.000 1.398 73 F CB -0.141 38.746 39.000 -0.188 0.000 1.120 73 F HN 0.225 nan 8.300 nan 0.000 0.589 74 G N 0.667 109.503 108.800 0.060 0.000 2.148 74 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.254 74 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.254 74 G C 0.336 175.257 174.900 0.035 0.000 0.981 74 G CA 0.541 45.660 45.100 0.031 0.000 0.670 74 G HN 0.530 nan 8.290 nan 0.000 0.528 75 T N -1.095 113.491 114.554 0.053 0.000 2.830 75 T HA 0.490 4.838 4.350 -0.002 0.000 0.322 75 T C -0.273 174.427 174.700 -0.000 0.000 1.501 75 T CA 0.672 62.781 62.100 0.014 0.000 1.036 75 T CB 1.199 70.067 68.868 -0.002 0.000 1.379 75 T HN 0.311 nan 8.240 nan 0.000 0.493 76 D N 0.814 121.196 120.400 -0.030 0.000 2.402 76 D HA 0.200 4.838 4.640 -0.002 0.000 0.216 76 D C 0.084 176.331 176.300 -0.088 0.000 1.128 76 D CA -0.279 53.688 54.000 -0.054 0.000 0.833 76 D CB 0.013 40.786 40.800 -0.044 0.000 0.971 76 D HN 0.491 nan 8.370 nan 0.000 0.503 77 D N 0.035 120.381 120.400 -0.090 0.000 2.338 77 D HA 0.043 4.682 4.640 -0.002 0.000 0.255 77 D C 1.302 177.541 176.300 -0.101 0.000 1.237 77 D CA -0.224 53.712 54.000 -0.108 0.000 0.883 77 D CB 1.351 42.096 40.800 -0.091 0.000 1.087 77 D HN -0.194 nan 8.370 nan 0.000 0.485 78 V N 4.706 124.561 119.914 -0.099 0.000 2.332 78 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 78 V C 1.823 178.022 176.094 0.175 0.000 1.055 78 V CA 1.285 63.573 62.300 -0.020 0.000 1.038 78 V CB -0.678 31.139 31.823 -0.010 0.000 0.651 78 V HN 0.636 nan 8.190 nan 0.000 0.450 79 F N 0.606 120.520 119.950 -0.060 0.000 2.095 79 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 79 F C 2.546 178.272 175.800 -0.124 0.000 1.104 79 F CA 1.634 59.599 58.000 -0.059 0.000 1.232 79 F CB -0.991 37.864 39.000 -0.242 0.000 0.987 79 F HN 0.287 nan 8.300 nan 0.000 0.475 80 E N 0.317 120.534 120.200 0.028 0.000 2.106 80 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 80 E C 2.326 178.892 176.600 -0.057 0.000 0.984 80 E CA 0.983 57.358 56.400 -0.042 0.000 0.806 80 E CB -0.140 29.528 29.700 -0.054 0.000 0.750 80 E HN 0.366 nan 8.360 nan 0.000 0.458 81 I N 0.739 121.224 120.570 -0.142 0.000 2.286 81 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 81 I C 2.577 178.555 176.117 -0.233 0.000 1.104 81 I CA 0.810 61.883 61.300 -0.379 0.000 1.397 81 I CB -0.303 37.292 38.000 -0.674 0.000 1.072 81 I HN 0.136 nan 8.210 nan 0.000 0.417 82 A N 0.988 123.775 122.820 -0.055 0.000 1.917 82 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 82 A C 2.444 180.083 177.584 0.091 0.000 1.182 82 A CA 2.104 54.171 52.037 0.050 0.000 0.633 82 A CB -0.759 18.333 19.000 0.154 0.000 0.819 82 A HN 0.395 nan 8.150 nan 0.000 0.448 83 R N -0.238 120.371 120.500 0.182 0.000 2.081 83 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 83 R C 2.275 178.619 176.300 0.073 0.000 1.131 83 R CA 1.983 58.192 56.100 0.181 0.000 0.960 83 R CB -0.288 30.126 30.300 0.189 0.000 0.856 83 R HN 0.546 nan 8.270 nan 0.000 0.436 84 K N 0.393 120.817 120.400 0.040 0.000 2.057 84 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 84 K C 2.083 178.719 176.600 0.059 0.000 1.049 84 K CA 1.523 57.843 56.287 0.055 0.000 0.931 84 K CB -0.083 32.474 32.500 0.095 0.000 0.714 84 K HN 0.212 nan 8.250 nan 0.000 0.440 85 I N 0.810 121.403 120.570 0.038 0.000 2.226 85 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 85 I C 2.122 178.249 176.117 0.016 0.000 1.100 85 I CA 1.218 62.552 61.300 0.058 0.000 1.374 85 I CB -0.159 37.871 38.000 0.050 0.000 1.057 85 I HN 0.194 nan 8.210 nan 0.000 0.413 86 I N 0.246 120.809 120.570 -0.011 0.000 2.233 86 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 86 I C 2.356 178.423 176.117 -0.084 0.000 1.093 86 I CA 1.303 62.563 61.300 -0.067 0.000 1.380 86 I CB -0.238 37.710 38.000 -0.086 0.000 1.067 86 I HN 0.152 nan 8.210 nan 0.000 0.413 87 L N 0.072 121.272 121.223 -0.038 0.000 2.093 87 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 87 L C 2.016 178.868 176.870 -0.030 0.000 1.085 87 L CA 1.454 56.272 54.840 -0.037 0.000 0.755 87 L CB -0.444 41.615 42.059 -0.000 0.000 0.904 87 L HN 0.298 nan 8.230 nan 0.000 0.435 88 E N -0.616 119.583 120.200 -0.001 0.000 2.460 88 E HA 0.121 4.470 4.350 -0.002 0.000 0.200 88 E C 1.104 177.710 176.600 0.009 0.000 1.011 88 E CA 0.159 56.566 56.400 0.013 0.000 0.912 88 E CB 0.578 30.304 29.700 0.043 0.000 0.953 88 E HN 0.429 nan 8.360 nan 0.000 0.494 89 G N 0.979 109.778 108.800 -0.002 0.000 2.782 89 G HA2 0.251 4.210 3.960 -0.002 0.000 0.201 89 G HA3 0.251 4.210 3.960 -0.002 0.000 0.201 89 G C -0.878 173.995 174.900 -0.045 0.000 1.374 89 G CA -0.404 44.699 45.100 0.005 0.000 1.039 89 G HN -0.007 nan 8.290 nan 0.000 0.576 90 E N -0.600 119.577 120.200 -0.037 0.000 2.176 90 E HA 0.459 4.808 4.350 -0.002 0.000 0.267 90 E C -1.194 175.358 176.600 -0.079 0.000 0.893 90 E CA -0.521 55.841 56.400 -0.063 0.000 0.761 90 E CB 1.998 31.689 29.700 -0.015 0.000 1.133 90 E HN 0.102 nan 8.360 nan 0.000 0.409 91 V N 5.083 124.907 119.914 -0.150 0.000 2.406 91 V HA 0.098 4.217 4.120 -0.002 0.000 0.272 91 V C 0.262 176.343 176.094 -0.022 0.000 1.043 91 V CA -0.313 61.920 62.300 -0.112 0.000 0.915 91 V CB 1.175 32.879 31.823 -0.198 0.000 0.988 91 V HN 0.720 nan 8.190 nan 0.000 0.466 92 Q N 4.979 124.774 119.800 -0.009 0.000 3.181 92 Q HA 0.317 4.656 4.340 -0.002 0.000 0.293 92 Q C 0.192 176.199 176.000 0.012 0.000 1.406 92 Q CA -0.136 55.673 55.803 0.009 0.000 1.026 92 Q CB 0.107 28.846 28.738 0.002 0.000 1.630 92 Q HN 0.851 nan 8.270 nan 0.000 0.553 93 I N -1.972 118.618 120.570 0.033 0.000 2.882 93 I HA 0.233 4.402 4.170 -0.002 0.000 0.286 93 I C 0.835 176.953 176.117 0.002 0.000 1.139 93 I CA -0.807 60.496 61.300 0.006 0.000 1.379 93 I CB 0.645 38.651 38.000 0.010 0.000 1.410 93 I HN 0.104 nan 8.210 nan 0.000 0.594 94 T N 1.883 116.430 114.554 -0.012 0.000 2.813 94 T HA 0.376 4.725 4.350 -0.002 0.000 0.297 94 T C 1.245 175.941 174.700 -0.006 0.000 1.036 94 T CA -0.186 61.912 62.100 -0.004 0.000 1.044 94 T CB 1.412 70.281 68.868 0.001 0.000 0.993 94 T HN 0.851 nan 8.240 nan 0.000 0.535 95 A N 1.019 123.839 122.820 -0.001 0.000 1.948 95 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 95 A C 2.172 179.752 177.584 -0.006 0.000 1.177 95 A CA 1.996 54.031 52.037 -0.003 0.000 0.636 95 A CB -0.986 18.015 19.000 0.001 0.000 0.815 95 A HN 0.923 nan 8.150 nan 0.000 0.449 96 E N -0.436 119.764 120.200 0.001 0.000 2.122 96 E HA -0.075 4.274 4.350 -0.002 0.000 0.190 96 E C 2.210 178.818 176.600 0.012 0.000 0.977 96 E CA 1.147 57.552 56.400 0.009 0.000 0.820 96 E CB -0.286 29.425 29.700 0.018 0.000 0.770 96 E HN 0.756 nan 8.360 nan 0.000 0.462 97 Q N 0.328 120.130 119.800 0.002 0.000 2.061 97 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 97 Q C 2.274 178.229 176.000 -0.073 0.000 0.984 97 Q CA 1.628 57.411 55.803 -0.034 0.000 0.846 97 Q CB -0.183 28.489 28.738 -0.109 0.000 0.902 97 Q HN 0.120 nan 8.270 nan 0.000 0.421 98 R N 0.832 121.289 120.500 -0.071 0.000 2.080 98 R HA -0.182 4.157 4.340 -0.002 0.000 0.236 98 R C 2.346 178.599 176.300 -0.078 0.000 1.137 98 R CA 1.637 57.681 56.100 -0.093 0.000 0.943 98 R CB -0.134 30.130 30.300 -0.061 0.000 0.846 98 R HN 0.113 nan 8.270 nan 0.000 0.431 99 R N 0.875 121.350 120.500 -0.042 0.000 2.096 99 R HA -0.165 4.174 4.340 -0.002 0.000 0.240 99 R C 0.915 177.202 176.300 -0.023 0.000 1.139 99 R CA 1.717 57.800 56.100 -0.028 0.000 0.952 99 R CB -0.284 30.010 30.300 -0.011 0.000 0.854 99 R HN 0.369 nan 8.270 nan 0.000 0.436 103 E N 0.712 120.888 120.200 -0.040 0.000 2.051 103 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 103 E C 1.869 178.459 176.600 -0.017 0.000 0.991 103 E CA 1.792 58.178 56.400 -0.023 0.000 0.799 103 E CB -0.031 29.663 29.700 -0.010 0.000 0.748 103 E HN 0.617 nan 8.360 nan 0.000 0.449 104 A N 1.118 123.931 122.820 -0.012 0.000 1.908 104 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 104 A C 2.101 179.676 177.584 -0.015 0.000 1.181 104 A CA 2.053 54.088 52.037 -0.004 0.000 0.627 104 A CB -0.493 18.515 19.000 0.013 0.000 0.818 104 A HN 0.146 nan 8.150 nan 0.000 0.445 105 K N 0.120 120.496 120.400 -0.039 0.000 2.057 105 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 105 K C 2.175 178.749 176.600 -0.043 0.000 1.050 105 K CA 1.754 58.009 56.287 -0.053 0.000 0.935 105 K CB -0.354 32.088 32.500 -0.096 0.000 0.715 105 K HN 0.439 nan 8.250 nan 0.000 0.439 106 R N 0.561 121.034 120.500 -0.044 0.000 2.083 106 R HA -0.109 4.230 4.340 -0.002 0.000 0.237 106 R C 2.020 178.318 176.300 -0.004 0.000 1.137 106 R CA 1.749 57.831 56.100 -0.030 0.000 0.951 106 R CB -0.124 30.157 30.300 -0.031 0.000 0.851 106 R HN 0.092 nan 8.270 nan 0.000 0.434 107 K N 0.249 120.650 120.400 0.000 0.000 2.032 107 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 107 K C 2.265 178.885 176.600 0.033 0.000 1.048 107 K CA 2.075 58.372 56.287 0.016 0.000 0.927 107 K CB -0.100 32.407 32.500 0.012 0.000 0.712 107 K HN 0.407 nan 8.250 nan 0.000 0.441 108 Q N 0.282 120.099 119.800 0.028 0.000 2.124 108 Q HA -0.102 4.236 4.340 -0.002 0.000 0.202 108 Q C 2.149 178.202 176.000 0.089 0.000 0.977 108 Q CA 1.086 56.920 55.803 0.052 0.000 0.850 108 Q CB -0.047 28.707 28.738 0.026 0.000 0.901 108 Q HN 0.337 nan 8.270 nan 0.000 0.429 109 I N 0.286 120.887 120.570 0.051 0.000 2.202 109 I HA -0.285 3.883 4.170 -0.002 0.000 0.242 109 I C 2.102 178.301 176.117 0.136 0.000 1.091 109 I CA 1.106 62.448 61.300 0.070 0.000 1.368 109 I CB -0.124 37.883 38.000 0.012 0.000 1.058 109 I HN 0.210 nan 8.210 nan 0.000 0.410 110 I N 0.770 121.394 120.570 0.090 0.000 2.226 110 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 110 I C 2.113 178.292 176.117 0.103 0.000 1.100 110 I CA 1.270 62.621 61.300 0.084 0.000 1.374 110 I CB -0.420 37.609 38.000 0.050 0.000 1.057 110 I HN 0.310 nan 8.210 nan 0.000 0.413 111 N N 0.476 119.241 118.700 0.107 0.000 2.216 111 N HA -0.164 4.575 4.740 -0.002 0.000 0.183 111 N C 1.738 177.321 175.510 0.120 0.000 1.017 111 N CA 1.180 54.285 53.050 0.091 0.000 0.861 111 N CB -0.445 38.087 38.487 0.075 0.000 0.986 111 N HN 0.289 nan 8.380 nan 0.000 0.428 112 F N 1.547 121.518 119.950 0.035 0.000 2.146 112 F HA 0.009 4.534 4.527 -0.002 0.000 0.298 112 F C 2.063 177.917 175.800 0.090 0.000 1.096 112 F CA 0.961 58.995 58.000 0.057 0.000 1.275 112 F CB -0.121 38.916 39.000 0.061 0.000 1.008 112 F HN -0.105 nan 8.300 nan 0.000 0.480 113 I N -0.663 120.122 120.570 0.359 0.000 2.179 113 I HA -0.337 3.832 4.170 -0.002 0.000 0.242 113 I C 2.735 178.881 176.117 0.048 0.000 1.088 113 I CA 1.586 63.012 61.300 0.210 0.000 1.357 113 I CB -0.780 37.322 38.000 0.171 0.000 1.051 113 I HN 0.189 nan 8.210 nan 0.000 0.409 114 S N 0.553 116.281 115.700 0.046 0.000 2.370 114 S HA -0.183 4.285 4.470 -0.002 0.000 0.226 114 S C 2.191 176.766 174.600 -0.041 0.000 1.033 114 S CA 1.447 59.654 58.200 0.011 0.000 1.011 114 S CB -0.164 63.053 63.200 0.029 0.000 0.852 114 S HN 0.319 nan 8.310 nan 0.000 0.457 115 R N 0.220 120.675 120.500 -0.074 0.000 2.115 115 R HA 0.113 4.452 4.340 -0.002 0.000 0.226 115 R C 1.159 177.368 176.300 -0.152 0.000 1.100 115 R CA 1.527 57.557 56.100 -0.116 0.000 0.980 115 R CB -0.245 29.961 30.300 -0.157 0.000 0.875 115 R HN 0.419 nan 8.270 nan 0.000 0.445 116 N N -0.533 118.042 118.700 -0.208 0.000 2.205 116 N HA -0.011 4.727 4.740 -0.002 0.000 0.201 116 N C -0.500 175.014 175.510 0.006 0.000 1.128 116 N CA 0.174 53.129 53.050 -0.158 0.000 0.867 116 N CB 1.158 39.404 38.487 -0.401 0.000 0.996 116 N HN 0.158 nan 8.380 nan 0.000 0.503 117 T N -1.358 113.145 114.554 -0.085 0.000 2.907 117 T HA 0.749 5.097 4.350 -0.002 0.000 0.290 117 T C -0.519 174.096 174.700 -0.142 0.000 1.066 117 T CA -0.969 61.041 62.100 -0.151 0.000 1.012 117 T CB 1.636 70.334 68.868 -0.284 0.000 1.184 117 T HN 0.054 nan 8.240 nan 0.000 0.522 118 I N -1.568 118.906 120.570 -0.160 0.000 2.686 118 I HA 0.617 4.786 4.170 -0.002 0.000 0.295 118 I C -1.143 174.849 176.117 -0.209 0.000 1.114 118 I CA -1.014 60.172 61.300 -0.191 0.000 1.038 118 I CB 2.067 39.993 38.000 -0.123 0.000 1.238 118 I HN 0.507 nan 8.210 nan 0.000 0.420 119 D N 6.814 127.017 120.400 -0.328 0.000 2.346 119 D HA 0.247 4.885 4.640 -0.002 0.000 0.260 119 D C -1.735 174.519 176.300 -0.077 0.000 1.252 119 D CA -2.079 51.825 54.000 -0.160 0.000 0.895 119 D CB 1.287 41.952 40.800 -0.225 0.000 1.097 119 D HN 0.346 nan 8.370 nan 0.000 0.489 120 P HA -0.097 nan 4.420 nan 0.000 0.238 120 P C 0.390 177.679 177.300 -0.019 0.000 1.175 120 P CA 0.601 63.683 63.100 -0.030 0.000 0.757 120 P CB 0.009 31.698 31.700 -0.018 0.000 0.839 121 R N -0.523 119.974 120.500 -0.006 0.000 2.893 121 R HA 0.215 4.554 4.340 -0.002 0.000 0.317 121 R C 0.508 176.804 176.300 -0.008 0.000 1.239 121 R CA 0.417 56.518 56.100 0.003 0.000 1.128 121 R CB -0.409 29.906 30.300 0.024 0.000 1.377 121 R HN -0.049 nan 8.270 nan 0.000 0.583 122 T N -1.958 112.577 114.554 -0.031 0.000 4.858 122 T HA -0.024 4.325 4.350 -0.002 0.000 0.314 122 T C -0.595 174.070 174.700 -0.058 0.000 0.930 122 T CA -0.134 61.945 62.100 -0.035 0.000 0.590 122 T CB -0.480 68.375 68.868 -0.022 0.000 0.870 122 T HN 0.390 nan 8.240 nan 0.000 0.573 123 N N 1.091 119.750 118.700 -0.069 0.000 2.701 123 N HA -0.131 4.608 4.740 -0.002 0.000 0.250 123 N C -0.015 175.435 175.510 -0.100 0.000 1.046 123 N CA 1.259 54.254 53.050 -0.091 0.000 0.733 123 N CB -1.362 37.062 38.487 -0.106 0.000 0.973 123 N HN 1.021 nan 8.380 nan 0.000 0.541 124 A N -0.544 122.216 122.820 -0.101 0.000 2.313 124 A HA 0.876 5.195 4.320 -0.002 0.000 0.323 124 A C -2.474 174.993 177.584 -0.194 0.000 1.133 124 A CA -1.279 50.700 52.037 -0.097 0.000 0.847 124 A CB 1.785 20.754 19.000 -0.052 0.000 1.308 124 A HN 0.026 nan 8.150 nan 0.000 0.475 125 P HA 0.350 nan 4.420 nan 0.000 0.296 125 P C -1.172 175.993 177.300 -0.225 0.000 1.301 125 P CA -0.294 62.662 63.100 -0.239 0.000 0.862 125 P CB 0.876 32.516 31.700 -0.100 0.000 1.046 126 H N 2.348 121.408 119.070 -0.016 0.000 2.732 126 H HA 0.191 4.745 4.556 -0.002 0.000 0.351 126 H C -1.724 173.601 175.328 -0.005 0.000 1.090 126 H CA -1.546 54.495 56.048 -0.012 0.000 1.431 126 H CB -0.546 29.205 29.762 -0.018 0.000 1.447 126 H HN 0.325 nan 8.280 nan 0.000 0.582 127 P HA -0.005 nan 4.420 nan 0.000 0.268 127 P C -1.932 175.409 177.300 0.067 0.000 1.208 127 P CA -1.218 61.923 63.100 0.068 0.000 0.777 127 P CB 0.168 31.898 31.700 0.051 0.000 0.875 128 P HA -0.266 nan 4.420 nan 0.000 0.217 128 P C 1.837 179.156 177.300 0.033 0.000 1.158 128 P CA 2.412 65.537 63.100 0.042 0.000 0.887 128 P CB -0.452 31.267 31.700 0.032 0.000 0.792 129 S N -0.342 115.374 115.700 0.026 0.000 2.387 129 S HA -0.262 4.206 4.470 -0.002 0.000 0.230 129 S C 2.130 176.734 174.600 0.007 0.000 1.035 129 S CA 1.642 59.850 58.200 0.015 0.000 1.014 129 S CB -1.011 62.197 63.200 0.013 0.000 0.836 129 S HN 0.054 nan 8.310 nan 0.000 0.466 130 R N 1.147 121.653 120.500 0.010 0.000 2.090 130 R HA 0.220 4.559 4.340 -0.002 0.000 0.228 130 R C 2.182 178.460 176.300 -0.037 0.000 1.110 130 R CA 1.378 57.465 56.100 -0.022 0.000 0.973 130 R CB -0.554 29.728 30.300 -0.030 0.000 0.869 130 R HN 0.559 nan 8.270 nan 0.000 0.440 131 I N 0.539 121.111 120.570 0.002 0.000 2.252 131 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 131 I C 2.405 178.522 176.117 0.001 0.000 1.102 131 I CA 1.550 62.853 61.300 0.005 0.000 1.385 131 I CB -0.368 37.660 38.000 0.047 0.000 1.064 131 I HN 0.378 nan 8.210 nan 0.000 0.414 132 E N 1.478 121.683 120.200 0.007 0.000 2.070 132 E HA -0.268 4.081 4.350 -0.002 0.000 0.197 132 E C 2.373 178.970 176.600 -0.006 0.000 1.004 132 E CA 1.523 57.925 56.400 0.003 0.000 0.805 132 E CB 0.022 29.725 29.700 0.006 0.000 0.744 132 E HN 0.343 nan 8.360 nan 0.000 0.451 133 R N -0.009 120.484 120.500 -0.012 0.000 2.073 133 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 133 R C 2.532 178.819 176.300 -0.022 0.000 1.134 133 R CA 1.081 57.170 56.100 -0.017 0.000 0.952 133 R CB -0.466 29.821 30.300 -0.022 0.000 0.850 133 R HN 0.240 nan 8.270 nan 0.000 0.433 134 A N 1.569 124.369 122.820 -0.033 0.000 1.908 134 A HA -0.159 4.159 4.320 -0.002 0.000 0.218 134 A C 2.239 179.812 177.584 -0.019 0.000 1.181 134 A CA 1.274 53.289 52.037 -0.036 0.000 0.627 134 A CB -0.606 18.359 19.000 -0.059 0.000 0.818 134 A HN 0.181 nan 8.150 nan 0.000 0.445 135 L N -1.119 120.098 121.223 -0.010 0.000 2.012 135 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 135 L C 2.629 179.498 176.870 -0.001 0.000 1.073 135 L CA 1.885 56.723 54.840 -0.002 0.000 0.748 135 L CB -0.654 41.405 42.059 -0.000 0.000 0.891 135 L HN 0.446 nan 8.230 nan 0.000 0.431 136 E N 0.073 120.270 120.200 -0.004 0.000 2.033 136 E HA -0.295 4.054 4.350 -0.002 0.000 0.199 136 E C 2.162 178.760 176.600 -0.002 0.000 1.011 136 E CA 1.737 58.136 56.400 -0.002 0.000 0.815 136 E CB -0.070 29.627 29.700 -0.005 0.000 0.755 136 E HN 0.369 nan 8.360 nan 0.000 0.451 137 E N -0.602 119.594 120.200 -0.007 0.000 2.110 137 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 137 E C 1.530 178.127 176.600 -0.004 0.000 0.988 137 E CA 0.934 57.329 56.400 -0.008 0.000 0.804 137 E CB -0.007 29.684 29.700 -0.015 0.000 0.745 137 E HN 0.255 nan 8.360 nan 0.000 0.458 138 A N 0.256 123.074 122.820 -0.002 0.000 2.275 138 A HA 0.051 4.370 4.320 -0.002 0.000 0.212 138 A C 0.109 177.700 177.584 0.012 0.000 1.201 138 A CA -0.030 52.009 52.037 0.003 0.000 0.843 138 A CB 0.157 19.159 19.000 0.003 0.000 0.873 138 A HN 0.063 nan 8.150 nan 0.000 0.492 139 K N -1.044 119.363 120.400 0.013 0.000 3.150 139 K HA -0.126 4.193 4.320 -0.002 0.000 0.267 139 K C 0.008 176.632 176.600 0.038 0.000 1.028 139 K CA 0.922 57.222 56.287 0.022 0.000 0.753 139 K CB -3.097 29.414 32.500 0.020 0.000 1.288 139 K HN 1.050 nan 8.250 nan 0.000 0.473 140 V N -0.842 119.092 119.914 0.034 0.000 2.572 140 V HA 0.296 4.415 4.120 -0.002 0.000 0.291 140 V C 0.820 176.952 176.094 0.064 0.000 1.039 140 V CA -0.623 61.705 62.300 0.046 0.000 1.055 140 V CB 1.095 32.932 31.823 0.024 0.000 0.969 140 V HN 0.450 nan 8.190 nan 0.000 0.482 141 H N 6.018 125.087 119.070 -0.002 0.000 2.803 141 H HA 0.488 5.043 4.556 -0.002 0.000 0.330 141 H C -0.458 174.863 175.328 -0.011 0.000 1.057 141 H CA -0.721 55.323 56.048 -0.007 0.000 1.458 141 H CB 0.719 30.479 29.762 -0.002 0.000 1.470 141 H HN 0.686 nan 8.280 nan 0.000 0.560 142 I N 4.938 125.190 120.570 -0.530 0.000 2.378 142 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 142 I C -0.050 175.690 176.117 -0.629 0.000 0.992 142 I CA -0.652 60.391 61.300 -0.428 0.000 1.154 142 I CB 1.196 39.063 38.000 -0.223 0.000 1.315 142 I HN 0.695 nan 8.210 nan 0.000 0.448 143 D N 6.458 126.605 120.400 -0.422 0.000 2.373 143 D HA 0.262 4.901 4.640 -0.002 0.000 0.227 143 D C 1.252 177.420 176.300 -0.220 0.000 1.091 143 D CA -0.443 53.388 54.000 -0.281 0.000 0.840 143 D CB 1.156 41.904 40.800 -0.087 0.000 1.060 143 D HN 0.534 nan 8.370 nan 0.000 0.502 144 I N 0.187 120.559 120.570 -0.331 0.000 2.830 144 I HA -0.007 4.161 4.170 -0.002 0.000 0.263 144 I C 0.507 176.382 176.117 -0.402 0.000 1.230 144 I CA 0.663 61.703 61.300 -0.434 0.000 1.480 144 I CB -0.237 37.394 38.000 -0.615 0.000 1.095 144 I HN 0.054 nan 8.210 nan 0.000 0.455 145 F N 2.052 121.977 119.950 -0.041 0.000 2.641 145 F HA 0.430 4.955 4.527 -0.002 0.000 0.302 145 F C 0.639 176.421 175.800 -0.029 0.000 1.098 145 F CA -0.407 57.573 58.000 -0.033 0.000 1.318 145 F CB -0.214 38.773 39.000 -0.022 0.000 1.035 145 F HN -0.081 nan 8.300 nan 0.000 0.551 146 K N 0.159 120.605 120.400 0.076 0.000 2.259 146 K HA 0.446 4.765 4.320 -0.002 0.000 0.249 146 K C 0.331 176.921 176.600 -0.017 0.000 0.942 146 K CA -0.670 55.635 56.287 0.030 0.000 0.816 146 K CB 2.114 34.620 32.500 0.010 0.000 1.155 146 K HN 0.049 nan 8.250 nan 0.000 0.428 147 S N 0.296 115.980 115.700 -0.027 0.000 2.580 147 S HA 0.001 4.470 4.470 -0.002 0.000 0.266 147 S C 1.485 176.017 174.600 -0.113 0.000 1.354 147 S CA -0.697 57.466 58.200 -0.062 0.000 1.008 147 S CB 0.700 63.864 63.200 -0.060 0.000 0.898 147 S HN 0.334 nan 8.310 nan 0.000 0.555 148 V N 1.954 121.771 119.914 -0.162 0.000 2.255 148 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 148 V C 2.675 178.554 176.094 -0.358 0.000 1.051 148 V CA 2.479 64.617 62.300 -0.270 0.000 1.018 148 V CB -1.457 30.140 31.823 -0.377 0.000 0.641 148 V HN 0.898 nan 8.190 nan 0.000 0.445 149 E N 0.724 120.702 120.200 -0.370 0.000 2.118 149 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 149 E C 2.080 178.563 176.600 -0.195 0.000 0.992 149 E CA 1.489 57.688 56.400 -0.336 0.000 0.804 149 E CB -0.573 28.998 29.700 -0.214 0.000 0.741 149 E HN 0.616 nan 8.360 nan 0.000 0.458 150 A N 0.583 123.325 122.820 -0.131 0.000 2.206 150 A HA -0.107 4.212 4.320 -0.002 0.000 0.211 150 A C 1.754 179.303 177.584 -0.058 0.000 1.158 150 A CA 1.105 53.098 52.037 -0.075 0.000 0.761 150 A CB -0.228 18.746 19.000 -0.044 0.000 0.801 150 A HN 0.358 nan 8.150 nan 0.000 0.473 151 Q N -2.016 117.736 119.800 -0.080 0.000 2.185 151 Q HA 0.278 4.617 4.340 -0.002 0.000 0.234 151 Q C 1.115 177.099 176.000 -0.027 0.000 0.819 151 Q CA 0.607 56.384 55.803 -0.043 0.000 0.961 151 Q CB -0.098 28.611 28.738 -0.047 0.000 1.140 151 Q HN 0.149 nan 8.270 nan 0.000 0.492 152 V N 1.531 121.411 119.914 -0.055 0.000 2.453 152 V HA -0.187 3.932 4.120 -0.002 0.000 0.247 152 V C 2.363 178.553 176.094 0.160 0.000 1.048 152 V CA 2.018 64.336 62.300 0.029 0.000 1.049 152 V CB -0.085 31.709 31.823 -0.049 0.000 0.672 152 V HN 0.398 nan 8.190 nan 0.000 0.457 153 K N -0.205 120.261 120.400 0.110 0.000 2.001 153 K HA -0.278 4.041 4.320 -0.002 0.000 0.214 153 K C 1.870 178.548 176.600 0.130 0.000 1.050 153 K CA 2.472 58.852 56.287 0.156 0.000 0.934 153 K CB -0.433 32.106 32.500 0.065 0.000 0.718 153 K HN 0.466 nan 8.250 nan 0.000 0.443 154 D N 0.598 121.045 120.400 0.078 0.000 2.123 154 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 154 D C 1.930 178.271 176.300 0.067 0.000 0.992 154 D CA 1.162 55.200 54.000 0.065 0.000 0.833 154 D CB -0.148 40.682 40.800 0.051 0.000 0.954 154 D HN 0.298 nan 8.370 nan 0.000 0.455 155 I N -0.065 120.546 120.570 0.068 0.000 2.226 155 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 155 I C 2.269 178.426 176.117 0.066 0.000 1.100 155 I CA 0.585 61.920 61.300 0.060 0.000 1.374 155 I CB -0.068 37.962 38.000 0.050 0.000 1.057 155 I HN -0.089 nan 8.210 nan 0.000 0.413 156 V N 0.662 120.636 119.914 0.099 0.000 2.626 156 V HA -0.231 3.888 4.120 -0.002 0.000 0.252 156 V C 2.334 178.456 176.094 0.048 0.000 1.067 156 V CA 1.630 63.969 62.300 0.065 0.000 1.081 156 V CB -0.598 31.274 31.823 0.083 0.000 0.686 156 V HN 0.371 nan 8.190 nan 0.000 0.468 157 K N 0.010 120.450 120.400 0.067 0.000 2.116 157 K HA 0.049 4.368 4.320 -0.002 0.000 0.203 157 K C 2.208 178.829 176.600 0.035 0.000 1.052 157 K CA 1.124 57.442 56.287 0.052 0.000 0.952 157 K CB -0.218 32.318 32.500 0.060 0.000 0.729 157 K HN 0.448 nan 8.250 nan 0.000 0.446 158 A N 0.883 123.725 122.820 0.036 0.000 2.066 158 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 158 A C 1.858 179.452 177.584 0.016 0.000 1.157 158 A CA 0.989 53.043 52.037 0.027 0.000 0.670 158 A CB -0.274 18.746 19.000 0.033 0.000 0.804 158 A HN 0.155 nan 8.150 nan 0.000 0.453 159 L N -1.045 120.186 121.223 0.014 0.000 2.416 159 L HA -0.020 4.319 4.340 -0.002 0.000 0.216 159 L C 2.364 179.229 176.870 -0.009 0.000 1.098 159 L CA 0.951 55.790 54.840 -0.002 0.000 0.840 159 L CB -0.261 41.794 42.059 -0.006 0.000 0.981 159 L HN 0.500 nan 8.230 nan 0.000 0.462 160 K N 1.347 121.746 120.400 -0.001 0.000 2.034 160 K HA -0.221 4.098 4.320 -0.002 0.000 0.214 160 K C -0.482 176.115 176.600 -0.006 0.000 1.051 160 K CA 1.982 58.267 56.287 -0.003 0.000 0.931 160 K CB -1.005 31.500 32.500 0.007 0.000 0.715 160 K HN 0.112 nan 8.250 nan 0.000 0.446 161 P HA -0.194 nan 4.420 nan 0.000 0.216 161 P C 1.456 178.748 177.300 -0.014 0.000 1.157 161 P CA 2.059 65.155 63.100 -0.006 0.000 0.880 161 P CB -0.159 31.539 31.700 -0.003 0.000 0.791 162 I N -6.162 114.395 120.570 -0.021 0.000 4.070 162 I HA 0.308 4.476 4.170 -0.002 0.000 0.328 162 I C 0.208 176.291 176.117 -0.056 0.000 1.298 162 I CA 0.041 61.321 61.300 -0.033 0.000 1.173 162 I CB 0.417 38.398 38.000 -0.032 0.000 1.051 162 I HN -0.212 nan 8.210 nan 0.000 0.409 163 L N 4.122 125.310 121.223 -0.058 0.000 2.491 163 L HA 0.665 5.004 4.340 -0.002 0.000 0.267 163 L C -2.948 173.897 176.870 -0.041 0.000 0.971 163 L CA -1.833 52.950 54.840 -0.095 0.000 0.857 163 L CB 1.990 43.962 42.059 -0.145 0.000 1.226 163 L HN -0.136 nan 8.230 nan 0.000 0.408 164 P HA 0.456 nan 4.420 nan 0.000 0.292 164 P C -1.442 175.891 177.300 0.056 0.000 1.287 164 P CA -0.236 62.873 63.100 0.015 0.000 0.800 164 P CB 1.259 32.969 31.700 0.018 0.000 0.945 165 L N 3.226 124.444 121.223 -0.009 0.000 2.455 165 L HA 0.574 4.912 4.340 -0.002 0.000 0.264 165 L C 0.053 176.837 176.870 -0.143 0.000 0.968 165 L CA -0.864 53.932 54.840 -0.073 0.000 0.827 165 L CB 2.579 44.554 42.059 -0.139 0.000 1.317 165 L HN 0.344 nan 8.230 nan 0.000 0.407 166 K N 1.135 121.440 120.400 -0.158 0.000 2.378 166 K HA 0.612 4.931 4.320 -0.002 0.000 0.252 166 K C -1.289 175.224 176.600 -0.144 0.000 0.931 166 K CA -0.640 55.574 56.287 -0.121 0.000 0.794 166 K CB 1.897 34.381 32.500 -0.027 0.000 1.181 166 K HN 0.107 nan 8.250 nan 0.000 0.425 167 F N 1.990 121.954 119.950 0.023 0.000 2.494 167 F HA 0.163 4.689 4.527 -0.002 0.000 0.369 167 F C 0.521 176.322 175.800 0.001 0.000 1.098 167 F CA 0.289 58.299 58.000 0.017 0.000 1.154 167 F CB 0.568 39.595 39.000 0.045 0.000 1.103 167 F HN 0.608 nan 8.300 nan 0.000 0.549 168 E N 3.352 123.638 120.200 0.142 0.000 2.272 168 E HA 0.375 4.724 4.350 -0.002 0.000 0.269 168 E C -0.925 175.707 176.600 0.054 0.000 0.877 168 E CA -0.572 55.870 56.400 0.070 0.000 0.755 168 E CB 1.656 31.366 29.700 0.016 0.000 1.192 168 E HN 0.631 nan 8.360 nan 0.000 0.422 172 I N 2.089 122.661 120.570 0.002 0.000 2.500 172 I HA 0.467 4.635 4.170 -0.002 0.000 0.286 172 I C -0.304 175.794 176.117 -0.032 0.000 1.063 172 I CA -0.586 60.717 61.300 0.006 0.000 1.062 172 I CB 1.876 39.905 38.000 0.047 0.000 1.223 172 I HN 0.553 nan 8.210 nan 0.000 0.435 173 A N 7.591 130.384 122.820 -0.045 0.000 2.450 173 A HA 0.700 5.018 4.320 -0.002 0.000 0.255 173 A C -0.352 177.185 177.584 -0.078 0.000 1.096 173 A CA 0.029 52.019 52.037 -0.078 0.000 0.778 173 A CB 0.143 19.101 19.000 -0.071 0.000 1.031 173 A HN 0.528 nan 8.150 nan 0.000 0.494 174 I N 1.903 122.404 120.570 -0.115 0.000 2.465 174 I HA 0.457 4.626 4.170 -0.002 0.000 0.291 174 I C 0.010 176.064 176.117 -0.105 0.000 1.014 174 I CA -0.464 60.781 61.300 -0.091 0.000 1.093 174 I CB 1.677 39.634 38.000 -0.071 0.000 1.267 174 I HN 0.780 nan 8.210 nan 0.000 0.431 175 K N 6.461 126.832 120.400 -0.049 0.000 2.376 175 K HA 0.703 5.022 4.320 -0.002 0.000 0.257 175 K C -1.552 175.073 176.600 0.042 0.000 0.939 175 K CA -0.497 55.780 56.287 -0.017 0.000 0.809 175 K CB 1.809 34.296 32.500 -0.022 0.000 1.121 175 K HN 0.518 nan 8.250 nan 0.000 0.425 176 I N 6.536 127.176 120.570 0.117 0.000 2.378 176 I HA 0.346 4.515 4.170 -0.002 0.000 0.291 176 I C -2.129 174.067 176.117 0.133 0.000 0.992 176 I CA -2.575 58.797 61.300 0.119 0.000 1.154 176 I CB 1.782 39.868 38.000 0.143 0.000 1.315 176 I HN 0.539 nan 8.210 nan 0.000 0.448 177 P HA 0.195 nan 4.420 nan 0.000 0.274 177 P C -2.223 175.171 177.300 0.156 0.000 1.246 177 P CA -1.516 61.668 63.100 0.141 0.000 0.795 177 P CB 0.023 31.814 31.700 0.150 0.000 1.006 178 P HA -0.205 nan 4.420 nan 0.000 0.216 178 P C 1.055 178.397 177.300 0.070 0.000 1.150 178 P CA 1.703 64.880 63.100 0.129 0.000 0.843 178 P CB -0.159 31.604 31.700 0.104 0.000 0.787 179 E N -1.390 118.806 120.200 -0.006 0.000 2.110 179 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 179 E C 1.530 178.006 176.600 -0.206 0.000 0.988 179 E CA 1.325 57.631 56.400 -0.157 0.000 0.804 179 E CB -1.183 28.325 29.700 -0.321 0.000 0.745 179 E HN 0.534 nan 8.360 nan 0.000 0.458 180 H N -0.668 118.416 119.070 0.022 0.000 2.539 180 H HA 0.120 4.675 4.556 -0.002 0.000 0.269 180 H C 1.715 177.030 175.328 -0.022 0.000 0.980 180 H CA 1.017 57.065 56.048 -0.001 0.000 1.152 180 H CB 0.202 29.960 29.762 -0.008 0.000 1.407 180 H HN 0.258 nan 8.280 nan 0.000 0.564 181 T N -2.774 111.827 114.554 0.079 0.000 2.788 181 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 181 T C 2.485 177.169 174.700 -0.027 0.000 1.044 181 T CA 1.041 63.133 62.100 -0.013 0.000 1.139 181 T CB -0.679 68.228 68.868 0.066 0.000 0.867 181 T HN 0.392 nan 8.240 nan 0.000 0.454 182 G N 1.224 110.041 108.800 0.028 0.000 2.446 182 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 182 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 182 G C 1.818 176.716 174.900 -0.004 0.000 1.168 182 G CA 0.729 45.841 45.100 0.021 0.000 0.771 182 G HN 0.523 nan 8.290 nan 0.000 0.551 183 R N 0.156 120.657 120.500 0.002 0.000 2.062 183 R HA 0.112 4.451 4.340 -0.002 0.000 0.229 183 R C 2.959 179.237 176.300 -0.036 0.000 1.128 183 R CA 1.215 57.315 56.100 -0.001 0.000 0.960 183 R CB -0.249 30.068 30.300 0.029 0.000 0.855 183 R HN 0.331 nan 8.270 nan 0.000 0.432 184 A N 0.704 123.485 122.820 -0.064 0.000 1.897 184 A HA -0.057 4.261 4.320 -0.002 0.000 0.215 184 A C 2.078 179.525 177.584 -0.228 0.000 1.181 184 A CA 0.902 52.869 52.037 -0.118 0.000 0.620 184 A CB -0.340 18.601 19.000 -0.099 0.000 0.821 184 A HN 0.260 nan 8.150 nan 0.000 0.443 185 I N -0.887 119.456 120.570 -0.378 0.000 2.179 185 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 185 I C 2.749 178.729 176.117 -0.228 0.000 1.088 185 I CA 1.428 62.344 61.300 -0.640 0.000 1.357 185 I CB -0.314 37.132 38.000 -0.922 0.000 1.051 185 I HN 0.263 nan 8.210 nan 0.000 0.409 186 S N 0.313 115.974 115.700 -0.065 0.000 2.382 186 S HA -0.129 4.340 4.470 -0.002 0.000 0.228 186 S C 2.175 176.822 174.600 0.078 0.000 1.027 186 S CA 1.361 59.605 58.200 0.074 0.000 0.991 186 S CB -0.193 63.030 63.200 0.038 0.000 0.823 186 S HN 0.514 nan 8.310 nan 0.000 0.469 187 A N 0.819 123.648 122.820 0.014 0.000 1.969 187 A HA 0.048 4.367 4.320 -0.002 0.000 0.218 187 A C 2.041 179.657 177.584 0.054 0.000 1.169 187 A CA 0.996 53.054 52.037 0.033 0.000 0.635 187 A CB -0.502 18.498 19.000 -0.000 0.000 0.810 187 A HN 0.511 nan 8.150 nan 0.000 0.445 188 L N -2.445 118.764 121.223 -0.024 0.000 2.072 188 L HA -0.132 4.207 4.340 -0.002 0.000 0.205 188 L C 2.477 179.368 176.870 0.035 0.000 1.079 188 L CA 1.136 55.957 54.840 -0.032 0.000 0.752 188 L CB -0.607 41.378 42.059 -0.124 0.000 0.906 188 L HN 0.463 nan 8.230 nan 0.000 0.436 189 Y N -0.093 120.249 120.300 0.070 0.000 2.207 189 Y HA -0.292 4.258 4.550 -0.001 0.000 0.287 189 Y C 2.674 178.627 175.900 0.089 0.000 1.156 189 Y CA 1.685 59.835 58.100 0.084 0.000 1.182 189 Y CB -0.289 38.200 38.460 0.050 0.000 0.979 189 Y HN 0.303 nan 8.280 nan 0.000 0.521 190 N N -0.245 118.592 118.700 0.229 0.000 2.188 190 N HA -0.217 4.521 4.740 -0.002 0.000 0.184 190 N C 1.857 177.458 175.510 0.151 0.000 1.018 190 N CA 0.822 53.966 53.050 0.156 0.000 0.858 190 N CB -0.302 38.256 38.487 0.119 0.000 0.989 190 N HN 0.316 nan 8.380 nan 0.000 0.426 191 F N 1.056 121.026 119.950 0.034 0.000 2.171 191 F HA 0.046 4.571 4.527 -0.002 0.000 0.300 191 F C 1.264 177.080 175.800 0.027 0.000 1.090 191 F CA 1.400 59.410 58.000 0.017 0.000 1.293 191 F CB -0.307 38.690 39.000 -0.005 0.000 1.013 191 F HN 0.170 nan 8.300 nan 0.000 0.486 192 G N -1.150 107.781 108.800 0.219 0.000 2.712 192 G HA2 0.325 4.284 3.960 -0.002 0.000 0.686 192 G HA3 0.325 4.284 3.960 -0.002 0.000 0.686 192 G C 0.375 175.387 174.900 0.188 0.000 1.321 192 G CA -0.431 44.760 45.100 0.150 0.000 0.813 192 G HN 1.350 nan 8.290 nan 0.000 0.599 193 G N -1.916 106.963 108.800 0.133 0.000 2.159 193 G HA2 0.097 4.056 3.960 -0.002 0.000 0.227 193 G HA3 0.097 4.056 3.960 -0.002 0.000 0.227 193 G C 0.512 175.456 174.900 0.072 0.000 0.986 193 G CA 0.557 45.722 45.100 0.108 0.000 0.651 193 G HN 1.972 nan 8.290 nan 0.000 0.523 194 V N 2.346 122.296 119.914 0.061 0.000 2.479 194 V HA 0.567 4.686 4.120 -0.002 0.000 0.281 194 V C 0.988 177.100 176.094 0.030 0.000 1.031 194 V CA 0.996 63.290 62.300 -0.009 0.000 1.038 194 V CB 0.749 32.469 31.823 -0.172 0.000 0.981 194 V HN 0.931 nan 8.190 nan 0.000 0.478 195 T N 1.737 116.276 114.554 -0.025 0.000 2.883 195 T HA 0.612 4.961 4.350 -0.002 0.000 0.296 195 T C 0.030 174.679 174.700 -0.085 0.000 1.117 195 T CA -1.027 61.063 62.100 -0.018 0.000 1.006 195 T CB 1.415 70.276 68.868 -0.011 0.000 1.191 195 T HN 0.603 nan 8.240 nan 0.000 0.508 196 R N 0.686 121.147 120.500 -0.064 0.000 3.405 196 R HA -0.135 4.204 4.340 -0.002 0.000 0.258 196 R C 0.150 176.324 176.300 -0.210 0.000 1.030 196 R CA 0.913 56.950 56.100 -0.104 0.000 0.691 196 R CB -1.577 28.661 30.300 -0.103 0.000 1.093 196 R HN 0.873 nan 8.270 nan 0.000 0.448 197 E N 1.581 121.655 120.200 -0.209 0.000 2.354 197 E HA 0.222 4.570 4.350 -0.002 0.000 0.269 197 E C -0.302 176.108 176.600 -0.316 0.000 1.036 197 E CA -0.169 55.979 56.400 -0.420 0.000 0.876 197 E CB 1.374 31.000 29.700 -0.125 0.000 1.009 197 E HN 0.351 nan 8.360 nan 0.000 0.416 198 E N 3.151 123.018 120.200 -0.554 0.000 2.334 198 E HA 0.157 4.506 4.350 -0.002 0.000 0.280 198 E C -1.442 175.000 176.600 -0.263 0.000 0.899 198 E CA -0.585 55.666 56.400 -0.248 0.000 0.813 198 E CB 0.834 30.422 29.700 -0.185 0.000 1.318 198 E HN 0.468 nan 8.360 nan 0.000 0.399 199 W N 2.890 124.240 121.300 0.083 0.000 2.181 199 W HA 0.096 4.755 4.660 -0.001 0.000 0.335 199 W C 0.659 177.226 176.519 0.080 0.000 1.310 199 W CA -0.044 57.411 57.345 0.184 0.000 1.226 199 W CB 0.564 30.151 29.460 0.212 0.000 1.155 199 W HN 0.249 nan 8.180 nan 0.000 0.565 200 Q N 2.428 122.436 119.800 0.346 0.000 2.257 200 Q HA 0.309 4.648 4.340 -0.002 0.000 0.262 200 Q C 1.202 177.324 176.000 0.203 0.000 0.997 200 Q CA -0.774 55.149 55.803 0.200 0.000 0.873 200 Q CB 1.342 30.156 28.738 0.126 0.000 1.312 200 Q HN 0.547 nan 8.270 nan 0.000 0.450 201 R N 0.751 121.328 120.500 0.128 0.000 2.127 201 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 201 R C 0.716 177.072 176.300 0.094 0.000 1.134 201 R CA 1.727 57.885 56.100 0.096 0.000 0.975 201 R CB -0.039 30.299 30.300 0.064 0.000 0.865 201 R HN 0.637 nan 8.270 nan 0.000 0.447 202 D N -0.786 119.673 120.400 0.098 0.000 2.352 202 D HA 0.029 4.668 4.640 -0.002 0.000 0.232 202 D C 1.123 177.492 176.300 0.115 0.000 1.055 202 D CA 0.815 54.868 54.000 0.088 0.000 0.891 202 D CB 0.146 40.988 40.800 0.071 0.000 0.897 202 D HN 0.337 nan 8.370 nan 0.000 0.529 203 G N -0.276 108.626 108.800 0.169 0.000 2.213 203 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.236 203 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.236 203 G C 0.501 175.590 174.900 0.314 0.000 0.991 203 G CA 0.356 45.587 45.100 0.219 0.000 0.629 203 G HN 0.835 nan 8.290 nan 0.000 0.517 204 S N -1.122 114.732 115.700 0.257 0.000 2.655 204 S HA 0.681 5.150 4.470 -0.002 0.000 0.265 204 S C -0.374 174.402 174.600 0.292 0.000 1.240 204 S CA 0.269 58.606 58.200 0.229 0.000 0.986 204 S CB 1.987 65.270 63.200 0.139 0.000 0.985 204 S HN 1.453 nan 8.310 nan 0.000 0.562 205 W N 1.147 122.392 121.300 -0.092 0.000 3.256 205 W HA 0.643 5.302 4.660 -0.002 0.000 0.324 205 W C -1.619 174.768 176.519 -0.220 0.000 1.196 205 W CA -1.009 56.163 57.345 -0.287 0.000 1.206 205 W CB 1.136 30.198 29.460 -0.663 0.000 1.385 205 W HN 0.900 nan 8.180 nan 0.000 0.522 206 I N 4.255 124.413 120.570 -0.686 0.000 2.785 206 I HA 0.905 5.074 4.170 -0.002 0.000 0.302 206 I C -0.390 175.014 176.117 -1.188 0.000 1.069 206 I CA -0.632 60.260 61.300 -0.680 0.000 1.045 206 I CB 1.674 39.458 38.000 -0.360 0.000 1.236 206 I HN 0.704 nan 8.210 nan 0.000 0.429 207 C N 2.620 121.414 119.300 -0.844 0.000 3.336 207 C HA 0.885 5.344 4.460 -0.002 0.000 0.339 207 C C -0.439 174.350 174.990 -0.336 0.000 1.468 207 C CA -0.500 58.119 59.018 -0.666 0.000 1.287 207 C CB 1.112 28.354 27.740 -0.829 0.000 1.682 207 C HN 0.802 nan 8.230 nan 0.000 0.451 211 I N 0.248 120.868 120.570 0.083 0.000 2.828 211 I HA 0.776 4.944 4.170 -0.002 0.000 0.302 211 I C -2.437 173.726 176.117 0.075 0.000 1.101 211 I CA -2.946 58.421 61.300 0.113 0.000 1.031 211 I CB 2.480 40.604 38.000 0.206 0.000 1.231 211 I HN 0.347 nan 8.210 nan 0.000 0.427 212 P HA 0.130 nan 4.420 nan 0.000 0.263 212 P C 0.382 177.712 177.300 0.050 0.000 1.195 212 P CA 0.192 63.305 63.100 0.021 0.000 0.762 212 P CB 0.855 32.529 31.700 -0.044 0.000 0.799 213 S N 2.008 117.729 115.700 0.035 0.000 2.402 213 S HA -0.095 4.374 4.470 -0.002 0.000 0.233 213 S C 1.430 176.055 174.600 0.042 0.000 1.030 213 S CA 1.352 59.570 58.200 0.029 0.000 1.003 213 S CB -0.680 62.508 63.200 -0.019 0.000 0.813 213 S HN 0.738 nan 8.310 nan 0.000 0.477 217 G N 0.717 109.520 108.800 0.005 0.000 2.408 217 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.217 217 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.217 217 G C 1.006 175.841 174.900 -0.107 0.000 1.150 217 G CA 1.348 46.386 45.100 -0.103 0.000 0.776 217 G HN 0.431 nan 8.290 nan 0.000 0.542 218 D N -0.129 120.271 120.400 0.001 0.000 2.117 218 D HA -0.025 4.614 4.640 -0.002 0.000 0.197 218 D C 1.569 177.833 176.300 -0.061 0.000 0.987 218 D CA 0.048 54.088 54.000 0.066 0.000 0.829 218 D CB -0.306 40.646 40.800 0.253 0.000 0.961 218 D HN 0.264 nan 8.370 nan 0.000 0.460 222 L N 2.007 123.141 121.223 -0.147 0.000 2.013 222 L HA -0.041 4.298 4.340 -0.002 0.000 0.212 222 L C 2.190 178.969 176.870 -0.151 0.000 1.073 222 L CA 1.772 56.529 54.840 -0.138 0.000 0.753 222 L CB -0.676 41.264 42.059 -0.197 0.000 0.890 222 L HN 0.100 nan 8.230 nan 0.000 0.432 223 L N -1.231 119.874 121.223 -0.196 0.000 2.056 223 L HA -0.117 4.221 4.340 -0.002 0.000 0.207 223 L C 2.522 179.302 176.870 -0.150 0.000 1.078 223 L CA 1.174 55.910 54.840 -0.173 0.000 0.749 223 L CB -1.349 40.598 42.059 -0.188 0.000 0.901 223 L HN 0.458 nan 8.230 nan 0.000 0.433 224 G N 0.237 108.953 108.800 -0.139 0.000 2.491 224 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.218 224 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.218 224 G C 1.629 176.467 174.900 -0.103 0.000 1.180 224 G CA 1.225 46.255 45.100 -0.116 0.000 0.774 224 G HN 0.306 nan 8.290 nan 0.000 0.562 225 K N 0.154 120.504 120.400 -0.084 0.000 1.991 225 K HA -0.096 4.223 4.320 -0.002 0.000 0.212 225 K C 2.632 179.197 176.600 -0.057 0.000 1.049 225 K CA 2.151 58.404 56.287 -0.057 0.000 0.932 225 K CB -0.388 32.087 32.500 -0.041 0.000 0.717 225 K HN 0.314 nan 8.250 nan 0.000 0.441 226 V N -2.388 117.484 119.914 -0.069 0.000 3.129 226 V HA 0.237 4.356 4.120 -0.002 0.000 0.259 226 V C 1.353 177.408 176.094 -0.066 0.000 1.116 226 V CA 1.220 63.494 62.300 -0.044 0.000 1.127 226 V CB 0.168 31.964 31.823 -0.045 0.000 0.742 226 V HN 0.322 nan 8.190 nan 0.000 0.474 227 A N -0.769 121.928 122.820 -0.206 0.000 2.589 227 A HA 0.397 4.716 4.320 -0.002 0.000 0.283 227 A C 0.872 177.992 177.584 -0.773 0.000 1.187 227 A CA -0.219 51.483 52.037 -0.559 0.000 0.957 227 A CB -0.213 18.568 19.000 -0.365 0.000 1.175 227 A HN 0.452 nan 8.150 nan 0.000 0.532 228 K N -0.663 119.527 120.400 -0.350 0.000 3.071 228 K HA -0.242 4.077 4.320 -0.002 0.000 0.262 228 K C 0.911 177.404 176.600 -0.178 0.000 0.977 228 K CA 0.643 56.815 56.287 -0.192 0.000 0.721 228 K CB -2.250 30.215 32.500 -0.058 0.000 1.293 228 K HN 1.689 nan 8.250 nan 0.000 0.475 229 G N 0.016 108.713 108.800 -0.172 0.000 2.155 229 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.257 229 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.257 229 G C 0.489 175.319 174.900 -0.117 0.000 0.983 229 G CA 0.863 45.890 45.100 -0.122 0.000 0.676 229 G HN 0.604 nan 8.290 nan 0.000 0.528 230 E N -0.237 119.859 120.200 -0.174 0.000 2.476 230 E HA 0.485 4.834 4.350 -0.002 0.000 0.199 230 E C 1.659 178.207 176.600 -0.086 0.000 1.021 230 E CA 0.299 56.632 56.400 -0.111 0.000 0.907 230 E CB 0.313 29.966 29.700 -0.079 0.000 0.974 230 E HN 0.731 nan 8.360 nan 0.000 0.489 231 A N 1.297 124.047 122.820 -0.117 0.000 2.477 231 A HA 0.262 4.581 4.320 -0.002 0.000 0.246 231 A C -0.194 177.357 177.584 -0.055 0.000 1.078 231 A CA 0.059 52.052 52.037 -0.073 0.000 0.770 231 A CB 0.168 19.114 19.000 -0.091 0.000 1.011 231 A HN 0.179 nan 8.150 nan 0.000 0.494 232 L N 2.398 123.600 121.223 -0.035 0.000 2.309 232 L HA 0.599 4.938 4.340 -0.002 0.000 0.282 232 L C 0.634 177.482 176.870 -0.037 0.000 1.036 232 L CA -0.449 54.373 54.840 -0.031 0.000 0.806 232 L CB 1.883 43.930 42.059 -0.021 0.000 1.220 232 L HN 0.927 nan 8.230 nan 0.000 0.429 233 T N -0.211 114.324 114.554 -0.032 0.000 2.916 233 T HA 0.611 4.960 4.350 -0.002 0.000 0.292 233 T C -0.811 173.884 174.700 -0.009 0.000 1.064 233 T CA -0.944 61.141 62.100 -0.025 0.000 1.011 233 T CB 2.660 71.514 68.868 -0.023 0.000 1.152 233 T HN 0.574 nan 8.240 nan 0.000 0.510 234 K N 1.632 122.029 120.400 -0.005 0.000 2.588 234 K HA 0.477 4.796 4.320 -0.002 0.000 0.250 234 K C -1.477 175.125 176.600 0.004 0.000 0.972 234 K CA -0.759 55.527 56.287 -0.001 0.000 0.821 234 K CB 2.194 34.684 32.500 -0.016 0.000 1.249 234 K HN 0.590 nan 8.250 nan 0.000 0.442 235 V N 6.774 126.694 119.914 0.010 0.000 2.446 235 V HA 0.014 4.133 4.120 -0.002 0.000 0.276 235 V C 1.438 177.520 176.094 -0.018 0.000 1.030 235 V CA 0.201 62.498 62.300 -0.004 0.000 1.033 235 V CB 0.469 32.270 31.823 -0.037 0.000 0.993 235 V HN 0.804 nan 8.190 nan 0.000 0.477 236 L N 5.095 126.307 121.223 -0.019 0.000 2.102 236 L HA 0.199 4.538 4.340 -0.002 0.000 0.202 236 L C 1.057 177.913 176.870 -0.023 0.000 1.076 236 L CA 0.983 55.810 54.840 -0.022 0.000 0.761 236 L CB -0.161 41.884 42.059 -0.024 0.000 0.921 236 L HN 0.754 nan 8.230 nan 0.000 0.444 237 R N -0.690 119.796 120.500 -0.024 0.000 2.664 237 R HA 0.510 4.849 4.340 -0.002 0.000 0.266 237 R C -1.266 175.018 176.300 -0.026 0.000 1.046 237 R CA -0.883 55.202 56.100 -0.024 0.000 0.885 237 R CB 1.464 31.755 30.300 -0.017 0.000 1.254 237 R HN -0.122 nan 8.270 nan 0.000 0.465 238 R N 1.218 121.701 120.500 -0.029 0.000 2.460 238 R HA 0.492 4.831 4.340 -0.002 0.000 0.303 238 R C -0.572 175.721 176.300 -0.011 0.000 0.968 238 R CA -0.717 55.367 56.100 -0.027 0.000 0.889 238 R CB 1.502 31.777 30.300 -0.042 0.000 1.123 238 R HN 0.446 nan 8.270 nan 0.000 0.455 239 I N 2.192 122.762 120.570 -0.000 0.000 2.359 239 I HA 0.248 4.416 4.170 -0.002 0.000 0.284 239 I C 0.865 176.995 176.117 0.022 0.000 1.018 239 I CA -0.158 61.148 61.300 0.009 0.000 1.173 239 I CB 1.784 39.791 38.000 0.012 0.000 1.326 239 I HN 0.689 nan 8.210 nan 0.000 0.462 240 G N 0.000 108.813 108.800 0.022 0.000 5.446 240 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 240 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 240 G CA 0.000 45.122 45.100 0.037 0.000 0.502 240 G HN 0.000 nan 8.290 nan 0.000 0.925