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 1vht_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRYIVALTG GIGSGKSTVA NAFADLGINV IDADIIARQV VEPGAPALHA DATA SEQUENCE IADHFGANMI AADGTLQRRA LRERIFANPE EKNWLNALLH PLIQQETQHQ DATA SEQUENCE IQQATSPYVL WVVPLLVENS LYKKANRVLV VDVSPETQLK RTMQRDDVTR DATA SEQUENCE EHVEQILAAQ ATREARLAVA DDVIDNNGAP DAIASDVARL HAHYLQLASQ DATA SEQUENCE FVSQEKPE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.621 174.600 0.035 0.000 1.055 0 S CA 0.000 58.209 58.200 0.014 0.000 1.107 0 S CB 0.000 63.214 63.200 0.023 0.000 0.593 1 L N 2.975 124.231 121.223 0.055 0.000 2.292 1 L HA 0.735 5.075 4.340 0.000 0.000 0.284 1 L C -0.148 176.885 176.870 0.272 0.000 1.065 1 L CA 0.141 55.058 54.840 0.129 0.000 0.806 1 L CB 0.904 43.023 42.059 0.098 0.000 1.175 1 L HN 0.703 nan 8.230 nan 0.000 0.431 2 R N 3.196 123.824 120.500 0.214 0.000 2.428 2 R HA 0.330 4.670 4.340 0.000 0.000 0.294 2 R C -1.411 174.958 176.300 0.115 0.000 1.000 2 R CA -0.360 55.850 56.100 0.183 0.000 0.960 2 R CB 0.891 31.213 30.300 0.037 0.000 1.076 2 R HN 0.532 nan 8.270 nan 0.000 0.475 3 Y N 3.359 123.576 120.300 -0.138 0.000 2.359 3 Y HA 0.366 4.916 4.550 0.000 0.000 0.334 3 Y C -0.448 175.299 175.900 -0.255 0.000 1.058 3 Y CA -0.269 57.500 58.100 -0.551 0.000 1.244 3 Y CB 0.510 38.560 38.460 -0.683 0.000 1.187 3 Y HN 0.467 nan 8.280 nan 0.000 0.510 4 I N 7.134 127.282 120.570 -0.703 0.000 2.362 4 I HA 0.278 4.448 4.170 0.000 0.000 0.289 4 I C -1.047 174.785 176.117 -0.474 0.000 0.994 4 I CA -0.917 60.148 61.300 -0.392 0.000 1.158 4 I CB 1.395 39.224 38.000 -0.285 0.000 1.315 4 I HN 0.268 nan 8.210 nan 0.000 0.451 5 V N 6.200 125.944 119.914 -0.283 0.000 2.350 5 V HA 0.532 4.652 4.120 0.000 0.000 0.276 5 V C 0.535 176.538 176.094 -0.151 0.000 1.028 5 V CA -0.504 61.575 62.300 -0.368 0.000 0.860 5 V CB 1.299 32.752 31.823 -0.617 0.000 0.990 5 V HN 0.824 nan 8.190 nan 0.000 0.453 6 A N 5.481 128.243 122.820 -0.097 0.000 2.310 6 A HA 0.815 5.135 4.320 0.000 0.000 0.299 6 A C -0.805 176.703 177.584 -0.126 0.000 1.147 6 A CA -0.381 51.621 52.037 -0.058 0.000 0.818 6 A CB 0.942 19.896 19.000 -0.076 0.000 1.096 6 A HN 0.797 nan 8.150 nan 0.000 0.495 7 L N 1.764 122.901 121.223 -0.143 0.000 2.341 7 L HA 0.808 5.149 4.340 0.000 0.000 0.278 7 L C -0.028 176.770 176.870 -0.119 0.000 1.005 7 L CA 0.375 55.155 54.840 -0.100 0.000 0.818 7 L CB 2.036 44.056 42.059 -0.066 0.000 1.259 7 L HN 0.808 nan 8.230 nan 0.000 0.418 8 T N 2.567 117.075 114.554 -0.077 0.000 2.812 8 T HA 0.950 5.300 4.350 0.000 0.000 0.294 8 T C -0.894 173.785 174.700 -0.035 0.000 1.159 8 T CA -0.145 61.909 62.100 -0.077 0.000 1.008 8 T CB 1.594 70.406 68.868 -0.093 0.000 1.289 8 T HN 1.137 nan 8.240 nan 0.000 0.514 9 G N -0.418 108.362 108.800 -0.032 0.000 2.377 9 G HA2 0.511 4.471 3.960 0.000 0.000 0.297 9 G HA3 0.511 4.471 3.960 0.000 0.000 0.297 9 G C -0.318 174.572 174.900 -0.018 0.000 1.547 9 G CA -0.022 45.069 45.100 -0.015 0.000 0.833 9 G HN 0.929 nan 8.290 nan 0.000 0.583 10 G N -0.928 107.865 108.800 -0.012 0.000 2.588 10 G HA2 0.533 4.493 3.960 0.000 0.000 0.281 10 G HA3 0.533 4.493 3.960 0.000 0.000 0.281 10 G C 0.435 175.330 174.900 -0.009 0.000 1.236 10 G CA -0.631 44.462 45.100 -0.013 0.000 0.969 10 G HN 1.096 nan 8.290 nan 0.000 0.504 11 I N 0.146 120.710 120.570 -0.010 0.000 2.752 11 I HA 0.255 4.425 4.170 0.000 0.000 0.289 11 I C 1.468 177.587 176.117 0.002 0.000 1.197 11 I CA 1.756 63.054 61.300 -0.004 0.000 1.432 11 I CB 0.369 38.366 38.000 -0.006 0.000 1.359 11 I HN 1.037 nan 8.210 nan 0.000 0.571 12 G N 3.913 112.717 108.800 0.007 0.000 2.153 12 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 12 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 12 G C 0.818 175.725 174.900 0.011 0.000 0.994 12 G CA 0.706 45.813 45.100 0.011 0.000 0.698 12 G HN 0.902 nan 8.290 nan 0.000 0.521 13 S N -1.183 114.522 115.700 0.010 0.000 2.446 13 S HA 0.426 4.896 4.470 0.000 0.000 0.225 13 S C 1.993 176.605 174.600 0.020 0.000 1.016 13 S CA 1.296 59.504 58.200 0.013 0.000 0.943 13 S CB 0.383 63.589 63.200 0.010 0.000 0.786 13 S HN 2.311 nan 8.310 nan 0.000 0.508 14 G N 1.304 110.117 108.800 0.021 0.000 2.155 14 G HA2 -0.173 3.787 3.960 0.000 0.000 0.135 14 G HA3 -0.173 3.787 3.960 0.000 0.000 0.135 14 G C 0.519 175.442 174.900 0.040 0.000 1.023 14 G CA 0.120 45.237 45.100 0.029 0.000 0.688 14 G HN 0.408 nan 8.290 nan 0.000 0.499 15 K N 0.334 120.752 120.400 0.031 0.000 2.020 15 K HA -0.112 4.208 4.320 0.000 0.000 0.212 15 K C 2.591 179.220 176.600 0.049 0.000 1.050 15 K CA 1.929 58.236 56.287 0.034 0.000 0.929 15 K CB -0.223 32.281 32.500 0.007 0.000 0.714 15 K HN 0.328 nan 8.250 nan 0.000 0.443 16 S N 0.170 115.893 115.700 0.039 0.000 2.406 16 S HA -0.089 4.381 4.470 0.000 0.000 0.228 16 S C 1.960 176.595 174.600 0.058 0.000 1.020 16 S CA 1.397 59.625 58.200 0.046 0.000 0.965 16 S CB -0.219 63.000 63.200 0.032 0.000 0.798 16 S HN 0.344 nan 8.310 nan 0.000 0.488 17 T N 2.217 116.801 114.554 0.050 0.000 2.652 17 T HA -0.088 4.262 4.350 0.000 0.000 0.267 17 T C 1.943 176.684 174.700 0.070 0.000 1.039 17 T CA 1.474 63.603 62.100 0.048 0.000 1.153 17 T CB -0.490 68.399 68.868 0.035 0.000 0.863 17 T HN 0.195 nan 8.240 nan 0.000 0.428 18 V N 1.651 121.625 119.914 0.099 0.000 2.407 18 V HA -0.143 3.977 4.120 0.000 0.000 0.248 18 V C 2.865 179.124 176.094 0.275 0.000 1.055 18 V CA 1.576 63.976 62.300 0.166 0.000 1.049 18 V CB -1.209 30.735 31.823 0.201 0.000 0.662 18 V HN 0.537 nan 8.190 nan 0.000 0.455 19 A N 0.465 123.418 122.820 0.222 0.000 1.933 19 A HA -0.226 4.094 4.320 0.000 0.000 0.218 19 A C 2.053 179.760 177.584 0.205 0.000 1.175 19 A CA 1.988 54.168 52.037 0.239 0.000 0.628 19 A CB -0.634 18.442 19.000 0.127 0.000 0.814 19 A HN 0.589 nan 8.150 nan 0.000 0.444 20 N N 0.526 119.300 118.700 0.123 0.000 2.166 20 N HA -0.089 4.651 4.740 0.000 0.000 0.186 20 N C 1.841 177.385 175.510 0.057 0.000 1.019 20 N CA 1.465 54.561 53.050 0.077 0.000 0.856 20 N CB -0.575 37.939 38.487 0.045 0.000 0.993 20 N HN 0.478 nan 8.380 nan 0.000 0.426 21 A N 0.282 123.125 122.820 0.039 0.000 1.902 21 A HA -0.076 4.244 4.320 0.000 0.000 0.217 21 A C 1.991 179.504 177.584 -0.118 0.000 1.181 21 A CA 0.980 52.974 52.037 -0.071 0.000 0.623 21 A CB -0.841 18.077 19.000 -0.136 0.000 0.818 21 A HN 0.186 nan 8.150 nan 0.000 0.443 22 F N 0.094 120.056 119.950 0.021 0.000 2.146 22 F HA -0.042 4.485 4.527 0.000 0.000 0.298 22 F C 2.793 178.569 175.800 -0.040 0.000 1.096 22 F CA 0.991 59.002 58.000 0.018 0.000 1.275 22 F CB -0.447 38.631 39.000 0.129 0.000 1.008 22 F HN 0.254 nan 8.300 nan 0.000 0.480 23 A N 0.031 122.948 122.820 0.161 0.000 1.908 23 A HA -0.221 4.099 4.320 0.000 0.000 0.218 23 A C 1.935 179.524 177.584 0.008 0.000 1.181 23 A CA 2.117 54.194 52.037 0.066 0.000 0.627 23 A CB -0.851 18.185 19.000 0.060 0.000 0.818 23 A HN 0.287 nan 8.150 nan 0.000 0.445 24 D N -0.014 120.378 120.400 -0.013 0.000 2.182 24 D HA -0.110 4.530 4.640 0.000 0.000 0.201 24 D C 1.553 177.807 176.300 -0.077 0.000 0.986 24 D CA 0.951 54.925 54.000 -0.043 0.000 0.847 24 D CB -0.280 40.488 40.800 -0.054 0.000 0.942 24 D HN 0.491 nan 8.370 nan 0.000 0.467 25 L N -0.726 120.417 121.223 -0.134 0.000 2.599 25 L HA 0.173 4.513 4.340 0.000 0.000 0.230 25 L C 1.386 178.176 176.870 -0.132 0.000 1.141 25 L CA 0.371 55.080 54.840 -0.219 0.000 0.877 25 L CB 0.007 41.724 42.059 -0.569 0.000 1.009 25 L HN 0.118 nan 8.230 nan 0.000 0.447 26 G N 0.030 108.792 108.800 -0.063 0.000 2.148 26 G HA2 -0.188 3.772 3.960 0.000 0.000 0.203 26 G HA3 -0.188 3.772 3.960 0.000 0.000 0.203 26 G C 0.055 174.928 174.900 -0.045 0.000 0.993 26 G CA -0.658 44.423 45.100 -0.032 0.000 0.661 26 G HN 0.088 nan 8.290 nan 0.000 0.518 27 I N 1.363 121.903 120.570 -0.049 0.000 2.365 27 I HA 0.260 4.430 4.170 0.000 0.000 0.291 27 I C 0.495 176.582 176.117 -0.051 0.000 1.004 27 I CA -1.148 60.088 61.300 -0.107 0.000 1.311 27 I CB 0.664 38.603 38.000 -0.100 0.000 1.401 27 I HN 0.106 nan 8.210 nan 0.000 0.491 28 N N 4.411 123.070 118.700 -0.068 0.000 2.470 28 N HA 0.258 4.998 4.740 0.000 0.000 0.268 28 N C -0.594 174.911 175.510 -0.009 0.000 1.136 28 N CA -0.191 52.841 53.050 -0.030 0.000 0.961 28 N CB 1.209 39.672 38.487 -0.040 0.000 1.067 28 N HN 0.296 nan 8.380 nan 0.000 0.468 29 V N 3.781 123.707 119.914 0.020 0.000 2.394 29 V HA 0.365 4.485 4.120 0.000 0.000 0.282 29 V C 0.005 176.134 176.094 0.059 0.000 1.031 29 V CA -0.582 61.747 62.300 0.048 0.000 0.881 29 V CB 0.895 32.754 31.823 0.061 0.000 0.982 29 V HN 0.511 nan 8.190 nan 0.000 0.451 30 I N 4.401 125.032 120.570 0.103 0.000 2.355 30 I HA 0.376 4.546 4.170 0.000 0.000 0.288 30 I C -0.263 175.989 176.117 0.225 0.000 0.999 30 I CA 0.013 61.394 61.300 0.136 0.000 1.163 30 I CB 1.526 39.583 38.000 0.095 0.000 1.316 30 I HN 0.515 nan 8.210 nan 0.000 0.454 31 D N 5.315 125.804 120.400 0.148 0.000 2.303 31 D HA 0.392 5.032 4.640 0.000 0.000 0.236 31 D C 0.891 177.262 176.300 0.119 0.000 1.068 31 D CA -0.330 53.736 54.000 0.110 0.000 0.830 31 D CB 2.160 42.997 40.800 0.061 0.000 1.109 31 D HN 0.601 nan 8.370 nan 0.000 0.496 32 A N 4.230 127.110 122.820 0.100 0.000 1.948 32 A HA -0.211 4.109 4.320 0.000 0.000 0.220 32 A C 1.572 179.194 177.584 0.063 0.000 1.177 32 A CA 1.447 53.548 52.037 0.106 0.000 0.636 32 A CB -0.106 18.899 19.000 0.009 0.000 0.815 32 A HN 0.609 nan 8.150 nan 0.000 0.449 33 D N -0.271 120.148 120.400 0.032 0.000 2.183 33 D HA -0.063 4.577 4.640 0.000 0.000 0.203 33 D C 1.819 178.140 176.300 0.035 0.000 0.969 33 D CA 0.675 54.691 54.000 0.026 0.000 0.842 33 D CB -0.172 40.635 40.800 0.013 0.000 0.957 33 D HN 0.351 nan 8.370 nan 0.000 0.484 34 I N 1.185 121.781 120.570 0.043 0.000 2.353 34 I HA -0.157 4.013 4.170 0.000 0.000 0.248 34 I C 2.312 178.457 176.117 0.047 0.000 1.119 34 I CA 0.514 61.839 61.300 0.041 0.000 1.417 34 I CB -0.555 37.471 38.000 0.044 0.000 1.078 34 I HN 0.006 nan 8.210 nan 0.000 0.421 35 I N 1.249 121.858 120.570 0.064 0.000 2.226 35 I HA -0.235 3.935 4.170 0.000 0.000 0.245 35 I C 2.778 178.925 176.117 0.050 0.000 1.100 35 I CA 1.459 62.798 61.300 0.064 0.000 1.374 35 I CB -1.301 36.754 38.000 0.092 0.000 1.057 35 I HN 0.108 nan 8.210 nan 0.000 0.413 36 A N 0.812 123.662 122.820 0.050 0.000 1.933 36 A HA -0.198 4.122 4.320 0.000 0.000 0.218 36 A C 2.441 180.042 177.584 0.029 0.000 1.175 36 A CA 1.323 53.383 52.037 0.038 0.000 0.628 36 A CB -0.540 18.482 19.000 0.037 0.000 0.814 36 A HN 0.348 nan 8.150 nan 0.000 0.444 37 R N -0.749 119.768 120.500 0.028 0.000 2.115 37 R HA -0.085 4.255 4.340 0.000 0.000 0.226 37 R C 2.329 178.642 176.300 0.022 0.000 1.100 37 R CA 1.348 57.462 56.100 0.022 0.000 0.980 37 R CB -0.253 30.059 30.300 0.021 0.000 0.875 37 R HN 0.674 nan 8.270 nan 0.000 0.445 38 Q N 0.309 120.124 119.800 0.026 0.000 2.167 38 Q HA -0.095 4.246 4.340 0.000 0.000 0.202 38 Q C 2.072 178.083 176.000 0.019 0.000 0.970 38 Q CA 1.544 57.362 55.803 0.025 0.000 0.855 38 Q CB 0.071 28.828 28.738 0.032 0.000 0.911 38 Q HN 0.321 nan 8.270 nan 0.000 0.438 39 V N -1.877 118.047 119.914 0.018 0.000 3.305 39 V HA -0.020 4.100 4.120 0.000 0.000 0.269 39 V C 1.523 177.626 176.094 0.014 0.000 1.157 39 V CA 0.884 63.190 62.300 0.010 0.000 1.157 39 V CB -0.315 31.511 31.823 0.005 0.000 0.772 39 V HN 0.252 nan 8.190 nan 0.000 0.498 40 V N -3.122 116.803 119.914 0.018 0.000 3.176 40 V HA 0.456 4.576 4.120 0.000 0.000 0.332 40 V C 0.626 176.732 176.094 0.020 0.000 1.414 40 V CA -0.628 61.685 62.300 0.023 0.000 1.133 40 V CB -0.781 31.057 31.823 0.024 0.000 1.088 40 V HN 0.485 nan 8.190 nan 0.000 0.473 41 E N 2.147 122.357 120.200 0.017 0.000 2.410 41 E HA 0.252 4.602 4.350 0.000 0.000 0.255 41 E C -2.349 174.260 176.600 0.015 0.000 1.194 41 E CA -1.736 54.673 56.400 0.015 0.000 0.955 41 E CB 0.219 29.928 29.700 0.014 0.000 0.988 41 E HN 0.273 nan 8.360 nan 0.000 0.461 42 P HA -0.038 nan 4.420 nan 0.000 0.261 42 P C 0.360 177.668 177.300 0.012 0.000 1.183 42 P CA 0.971 64.079 63.100 0.014 0.000 0.761 42 P CB 0.274 31.982 31.700 0.012 0.000 0.785 43 G N 1.909 110.718 108.800 0.014 0.000 2.176 43 G HA2 -0.170 3.790 3.960 0.000 0.000 0.253 43 G HA3 -0.170 3.790 3.960 0.000 0.000 0.253 43 G C 0.433 175.339 174.900 0.009 0.000 0.979 43 G CA 0.013 45.120 45.100 0.011 0.000 0.641 43 G HN 0.856 nan 8.290 nan 0.000 0.530 44 A N 0.847 123.674 122.820 0.012 0.000 2.386 44 A HA 0.698 5.019 4.320 0.000 0.000 0.248 44 A C 0.176 177.769 177.584 0.015 0.000 1.082 44 A CA -0.211 51.832 52.037 0.009 0.000 0.789 44 A CB 0.594 19.600 19.000 0.011 0.000 1.025 44 A HN 0.131 nan 8.150 nan 0.000 0.490 45 P HA -0.170 nan 4.420 nan 0.000 0.217 45 P C 1.399 178.718 177.300 0.031 0.000 1.150 45 P CA 2.007 65.115 63.100 0.014 0.000 0.832 45 P CB -0.012 31.687 31.700 -0.002 0.000 0.787 46 A N 0.064 122.902 122.820 0.031 0.000 2.019 46 A HA -0.120 4.200 4.320 0.000 0.000 0.219 46 A C 2.396 180.036 177.584 0.094 0.000 1.164 46 A CA 1.068 53.137 52.037 0.054 0.000 0.644 46 A CB -1.490 17.533 19.000 0.038 0.000 0.805 46 A HN 0.124 nan 8.150 nan 0.000 0.449 47 L N -1.807 119.461 121.223 0.075 0.000 2.042 47 L HA -0.234 4.106 4.340 0.000 0.000 0.210 47 L C 2.700 179.634 176.870 0.106 0.000 1.076 47 L CA 1.891 56.783 54.840 0.087 0.000 0.749 47 L CB -1.057 41.037 42.059 0.058 0.000 0.893 47 L HN 0.708 nan 8.230 nan 0.000 0.432 48 H N -0.488 118.637 119.070 0.091 0.000 2.357 48 H HA -0.012 4.545 4.556 0.000 0.000 0.301 48 H C 2.206 177.615 175.328 0.135 0.000 1.082 48 H CA 0.836 56.940 56.048 0.093 0.000 1.342 48 H CB 0.044 29.847 29.762 0.068 0.000 1.389 48 H HN 0.485 nan 8.280 nan 0.000 0.511 49 A N 0.368 123.286 122.820 0.163 0.000 1.933 49 A HA 0.000 4.320 4.320 0.000 0.000 0.218 49 A C 2.575 180.387 177.584 0.380 0.000 1.175 49 A CA 1.597 53.786 52.037 0.253 0.000 0.628 49 A CB -0.742 18.402 19.000 0.240 0.000 0.814 49 A HN 0.648 nan 8.150 nan 0.000 0.444 50 I N -0.453 120.338 120.570 0.369 0.000 2.252 50 I HA -0.244 3.926 4.170 0.000 0.000 0.245 50 I C 2.950 179.300 176.117 0.389 0.000 1.102 50 I CA 0.949 62.543 61.300 0.491 0.000 1.385 50 I CB -0.273 37.943 38.000 0.359 0.000 1.064 50 I HN 0.360 nan 8.210 nan 0.000 0.414 51 A N 0.446 123.406 122.820 0.233 0.000 1.902 51 A HA -0.231 4.089 4.320 0.000 0.000 0.217 51 A C 1.944 179.598 177.584 0.118 0.000 1.181 51 A CA 1.976 54.108 52.037 0.158 0.000 0.623 51 A CB -0.567 18.495 19.000 0.104 0.000 0.818 51 A HN 0.314 nan 8.150 nan 0.000 0.443 52 D N -1.522 118.946 120.400 0.112 0.000 2.144 52 D HA -0.144 4.496 4.640 0.000 0.000 0.199 52 D C 1.739 178.017 176.300 -0.038 0.000 0.984 52 D CA 1.764 55.794 54.000 0.050 0.000 0.834 52 D CB -0.375 40.473 40.800 0.080 0.000 0.955 52 D HN 0.735 nan 8.370 nan 0.000 0.465 53 H N -1.312 117.653 119.070 -0.176 0.000 2.343 53 H HA 0.028 4.585 4.556 0.000 0.000 0.303 53 H C 1.414 176.382 175.328 -0.599 0.000 1.068 53 H CA 1.349 57.054 56.048 -0.571 0.000 1.359 53 H CB -0.081 28.967 29.762 -1.191 0.000 1.402 53 H HN 0.034 nan 8.280 nan 0.000 0.515 54 F N -0.421 119.453 119.950 -0.128 0.000 2.714 54 F HA 0.354 4.881 4.527 0.000 0.000 0.294 54 F C 1.035 176.784 175.800 -0.085 0.000 1.120 54 F CA 0.774 58.709 58.000 -0.109 0.000 1.398 54 F CB 0.974 39.980 39.000 0.010 0.000 1.120 54 F HN 0.382 nan 8.300 nan 0.000 0.589 55 G N -0.382 108.473 108.800 0.091 0.000 2.528 55 G HA2 0.239 4.199 3.960 0.000 0.000 0.681 55 G HA3 0.239 4.199 3.960 0.000 0.000 0.681 55 G C 0.399 175.337 174.900 0.064 0.000 1.340 55 G CA -0.645 44.483 45.100 0.047 0.000 0.855 55 G HN 0.236 nan 8.290 nan 0.000 0.649 56 A N 1.000 123.842 122.820 0.037 0.000 2.019 56 A HA -0.044 4.276 4.320 0.000 0.000 0.219 56 A C 2.162 179.768 177.584 0.037 0.000 1.164 56 A CA 2.205 54.264 52.037 0.037 0.000 0.644 56 A CB -0.453 18.560 19.000 0.022 0.000 0.805 56 A HN 1.623 nan 8.150 nan 0.000 0.449 57 N N -0.400 118.319 118.700 0.032 0.000 2.571 57 N HA -0.076 4.664 4.740 0.000 0.000 0.189 57 N C 0.958 176.484 175.510 0.027 0.000 1.154 57 N CA 0.723 53.788 53.050 0.025 0.000 0.907 57 N CB -0.436 38.061 38.487 0.018 0.000 0.977 57 N HN 0.344 nan 8.380 nan 0.000 0.449 58 M N 0.096 119.722 119.600 0.042 0.000 2.630 58 M HA 0.127 4.608 4.480 0.000 0.000 0.254 58 M C 0.033 176.348 176.300 0.024 0.000 1.092 58 M CA 0.289 55.607 55.300 0.030 0.000 1.087 58 M CB -0.325 32.309 32.600 0.055 0.000 1.453 58 M HN 0.020 nan 8.290 nan 0.000 0.509 59 I N 0.039 120.627 120.570 0.030 0.000 2.377 59 I HA 0.420 4.590 4.170 0.000 0.000 0.293 59 I C 0.671 176.798 176.117 0.018 0.000 0.987 59 I CA -1.272 60.043 61.300 0.026 0.000 1.185 59 I CB 0.643 38.663 38.000 0.033 0.000 1.341 59 I HN -0.046 nan 8.210 nan 0.000 0.455 60 A N 4.833 127.661 122.820 0.014 0.000 2.262 60 A HA 0.591 4.911 4.320 0.000 0.000 0.273 60 A C 1.450 179.040 177.584 0.011 0.000 1.202 60 A CA 0.476 52.519 52.037 0.010 0.000 0.811 60 A CB 0.008 19.013 19.000 0.008 0.000 1.159 60 A HN 0.874 nan 8.150 nan 0.000 0.505 61 A N -0.310 122.515 122.820 0.009 0.000 1.972 61 A HA -0.124 4.196 4.320 0.000 0.000 0.219 61 A C 1.315 178.904 177.584 0.009 0.000 1.169 61 A CA 2.091 54.133 52.037 0.008 0.000 0.635 61 A CB -0.644 18.360 19.000 0.007 0.000 0.810 61 A HN 0.853 nan 8.150 nan 0.000 0.446 62 D N -2.473 117.933 120.400 0.009 0.000 2.328 62 D HA 0.305 4.945 4.640 0.000 0.000 0.221 62 D C 1.066 177.373 176.300 0.011 0.000 1.072 62 D CA 0.769 54.774 54.000 0.009 0.000 0.850 62 D CB -0.509 40.296 40.800 0.008 0.000 0.922 62 D HN 0.782 nan 8.370 nan 0.000 0.516 63 G N 0.266 109.074 108.800 0.013 0.000 2.157 63 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 63 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 63 G C 0.398 175.308 174.900 0.017 0.000 0.982 63 G CA 0.367 45.477 45.100 0.016 0.000 0.650 63 G HN 0.754 nan 8.290 nan 0.000 0.527 64 T N -1.236 113.327 114.554 0.015 0.000 2.928 64 T HA 0.690 5.040 4.350 0.000 0.000 0.284 64 T C 0.375 175.083 174.700 0.014 0.000 1.008 64 T CA -0.614 61.494 62.100 0.014 0.000 1.057 64 T CB 2.492 71.367 68.868 0.011 0.000 1.018 64 T HN 1.073 nan 8.240 nan 0.000 0.493 65 L N 2.416 123.647 121.223 0.013 0.000 2.499 65 L HA 0.172 4.512 4.340 0.000 0.000 0.273 65 L C 0.485 177.355 176.870 -0.001 0.000 1.195 65 L CA 0.386 55.231 54.840 0.009 0.000 0.882 65 L CB 0.138 42.202 42.059 0.009 0.000 1.133 65 L HN 0.625 nan 8.230 nan 0.000 0.483 66 Q N 6.114 125.910 119.800 -0.006 0.000 2.534 66 Q HA 0.093 4.433 4.340 0.000 0.000 0.223 66 Q C 0.842 176.826 176.000 -0.028 0.000 1.239 66 Q CA -0.000 55.795 55.803 -0.013 0.000 0.936 66 Q CB 0.209 28.941 28.738 -0.011 0.000 1.457 66 Q HN 0.729 nan 8.270 nan 0.000 0.547 67 R N 0.835 121.321 120.500 -0.022 0.000 2.081 67 R HA -0.155 4.185 4.340 0.000 0.000 0.235 67 R C 2.136 178.416 176.300 -0.033 0.000 1.131 67 R CA 1.282 57.365 56.100 -0.028 0.000 0.960 67 R CB 0.006 30.297 30.300 -0.015 0.000 0.856 67 R HN 0.388 nan 8.270 nan 0.000 0.436 68 R N 0.762 121.248 120.500 -0.023 0.000 2.075 68 R HA -0.085 4.256 4.340 0.000 0.000 0.232 68 R C 2.124 178.407 176.300 -0.030 0.000 1.126 68 R CA 1.468 57.555 56.100 -0.021 0.000 0.963 68 R CB -0.202 30.091 30.300 -0.012 0.000 0.858 68 R HN 0.215 nan 8.270 nan 0.000 0.435 69 A N 1.013 123.813 122.820 -0.034 0.000 1.972 69 A HA -0.138 4.182 4.320 0.000 0.000 0.219 69 A C 1.993 179.532 177.584 -0.075 0.000 1.169 69 A CA 1.060 53.073 52.037 -0.040 0.000 0.635 69 A CB -0.435 18.547 19.000 -0.030 0.000 0.810 69 A HN 0.395 nan 8.150 nan 0.000 0.446 70 L N -0.105 121.051 121.223 -0.110 0.000 2.072 70 L HA -0.040 4.301 4.340 0.000 0.000 0.205 70 L C 2.454 179.230 176.870 -0.157 0.000 1.079 70 L CA 2.211 56.926 54.840 -0.209 0.000 0.752 70 L CB -0.558 41.362 42.059 -0.231 0.000 0.906 70 L HN 0.476 nan 8.230 nan 0.000 0.436 71 R N -0.310 120.138 120.500 -0.087 0.000 2.091 71 R HA -0.216 4.124 4.340 0.000 0.000 0.238 71 R C 2.098 178.380 176.300 -0.031 0.000 1.136 71 R CA 2.057 58.128 56.100 -0.047 0.000 0.959 71 R CB -0.303 29.982 30.300 -0.025 0.000 0.856 71 R HN 0.511 nan 8.270 nan 0.000 0.437 72 E N -0.354 119.828 120.200 -0.029 0.000 2.106 72 E HA -0.201 4.149 4.350 0.000 0.000 0.192 72 E C 2.068 178.666 176.600 -0.004 0.000 0.984 72 E CA 1.112 57.505 56.400 -0.011 0.000 0.806 72 E CB 0.017 29.711 29.700 -0.010 0.000 0.750 72 E HN 0.188 nan 8.360 nan 0.000 0.458 73 R N 0.964 121.451 120.500 -0.021 0.000 2.090 73 R HA -0.098 4.242 4.340 0.000 0.000 0.228 73 R C 2.137 178.471 176.300 0.057 0.000 1.110 73 R CA 1.491 57.599 56.100 0.014 0.000 0.973 73 R CB -0.805 29.492 30.300 -0.005 0.000 0.869 73 R HN 0.200 nan 8.270 nan 0.000 0.440 74 I N -0.822 119.765 120.570 0.028 0.000 2.676 74 I HA 0.125 4.295 4.170 0.000 0.000 0.259 74 I C 2.699 178.858 176.117 0.070 0.000 1.194 74 I CA 2.063 63.414 61.300 0.085 0.000 1.473 74 I CB -1.971 36.067 38.000 0.063 0.000 1.096 74 I HN 0.349 nan 8.210 nan 0.000 0.443 75 F N 0.303 120.278 119.950 0.041 0.000 2.456 75 F HA 0.515 5.042 4.527 0.000 0.000 0.298 75 F C 2.372 178.195 175.800 0.038 0.000 1.104 75 F CA 1.213 59.234 58.000 0.036 0.000 1.435 75 F CB -0.923 38.091 39.000 0.024 0.000 1.078 75 F HN 0.580 nan 8.300 nan 0.000 0.546 76 A N -0.671 122.175 122.820 0.042 0.000 2.348 76 A HA 0.456 4.776 4.320 0.000 0.000 0.224 76 A C 0.801 178.415 177.584 0.050 0.000 1.227 76 A CA 0.915 52.975 52.037 0.039 0.000 0.885 76 A CB -1.403 17.617 19.000 0.033 0.000 0.933 76 A HN 1.311 nan 8.150 nan 0.000 0.506 77 N N 0.500 119.242 118.700 0.070 0.000 2.700 77 N HA 0.425 5.165 4.740 0.000 0.000 0.242 77 N C -1.951 173.619 175.510 0.099 0.000 1.541 77 N CA -0.700 52.400 53.050 0.082 0.000 0.764 77 N CB -0.020 38.531 38.487 0.106 0.000 1.319 77 N HN -0.077 nan 8.380 nan 0.000 0.518 78 P HA -0.256 nan 4.420 nan 0.000 0.220 78 P C 1.934 179.290 177.300 0.094 0.000 1.155 78 P CA 2.845 65.990 63.100 0.075 0.000 0.880 78 P CB 0.259 31.990 31.700 0.052 0.000 0.790 79 E N 0.113 120.370 120.200 0.094 0.000 2.209 79 E HA -0.255 4.095 4.350 0.000 0.000 0.196 79 E C 1.808 178.512 176.600 0.173 0.000 0.993 79 E CA 1.258 57.724 56.400 0.110 0.000 0.819 79 E CB -1.257 28.495 29.700 0.086 0.000 0.745 79 E HN 0.403 nan 8.360 nan 0.000 0.477 80 E N 0.224 120.549 120.200 0.209 0.000 2.150 80 E HA -0.118 4.232 4.350 0.000 0.000 0.193 80 E C 2.298 179.115 176.600 0.362 0.000 0.985 80 E CA 1.237 57.842 56.400 0.341 0.000 0.814 80 E CB -0.201 29.774 29.700 0.459 0.000 0.752 80 E HN 0.450 nan 8.360 nan 0.000 0.466 81 K N 0.986 121.523 120.400 0.227 0.000 2.032 81 K HA -0.140 4.180 4.320 0.000 0.000 0.209 81 K C 1.942 178.632 176.600 0.150 0.000 1.048 81 K CA 1.524 57.911 56.287 0.166 0.000 0.927 81 K CB -0.834 31.726 32.500 0.100 0.000 0.712 81 K HN 0.373 nan 8.250 nan 0.000 0.441 82 N N -0.674 118.107 118.700 0.135 0.000 2.188 82 N HA -0.143 4.597 4.740 0.000 0.000 0.184 82 N C 1.579 177.147 175.510 0.098 0.000 1.018 82 N CA 1.465 54.569 53.050 0.089 0.000 0.858 82 N CB -0.315 38.217 38.487 0.075 0.000 0.989 82 N HN 0.499 nan 8.380 nan 0.000 0.426 83 W N 1.334 122.635 121.300 0.002 0.000 2.358 83 W HA -0.038 4.622 4.660 0.000 0.000 0.303 83 W C 1.912 178.405 176.519 -0.044 0.000 1.208 83 W CA 0.718 58.023 57.345 -0.066 0.000 1.274 83 W CB -0.346 29.000 29.460 -0.191 0.000 1.138 83 W HN 0.055 nan 8.180 nan 0.000 0.515 84 L N 1.584 122.989 121.223 0.302 0.000 2.027 84 L HA -0.204 4.136 4.340 0.000 0.000 0.206 84 L C 2.005 178.852 176.870 -0.039 0.000 1.074 84 L CA 2.124 57.076 54.840 0.187 0.000 0.745 84 L CB -1.292 40.957 42.059 0.318 0.000 0.898 84 L HN -0.060 nan 8.230 nan 0.000 0.433 85 N N 0.140 118.835 118.700 -0.009 0.000 2.166 85 N HA -0.143 4.597 4.740 0.000 0.000 0.186 85 N C 1.816 177.277 175.510 -0.082 0.000 1.019 85 N CA 1.520 54.552 53.050 -0.031 0.000 0.856 85 N CB -0.447 38.029 38.487 -0.018 0.000 0.993 85 N HN 0.519 nan 8.380 nan 0.000 0.426 86 A N 0.886 123.606 122.820 -0.167 0.000 1.933 86 A HA -0.077 4.243 4.320 0.000 0.000 0.218 86 A C 2.256 179.689 177.584 -0.253 0.000 1.175 86 A CA 0.907 52.824 52.037 -0.200 0.000 0.628 86 A CB -0.623 18.228 19.000 -0.248 0.000 0.814 86 A HN 0.252 nan 8.150 nan 0.000 0.444 87 L N -0.298 120.654 121.223 -0.453 0.000 2.027 87 L HA -0.051 4.289 4.340 0.000 0.000 0.206 87 L C 2.172 178.927 176.870 -0.192 0.000 1.074 87 L CA 1.689 56.269 54.840 -0.433 0.000 0.745 87 L CB -0.340 41.313 42.059 -0.676 0.000 0.898 87 L HN 0.379 nan 8.230 nan 0.000 0.433 88 L N -1.135 120.014 121.223 -0.124 0.000 2.217 88 L HA -0.175 4.166 4.340 0.000 0.000 0.211 88 L C 2.579 179.445 176.870 -0.005 0.000 1.107 88 L CA 1.011 55.825 54.840 -0.044 0.000 0.783 88 L CB -1.050 41.002 42.059 -0.010 0.000 0.919 88 L HN 0.519 nan 8.230 nan 0.000 0.442 89 H N 1.895 120.916 119.070 -0.082 0.000 2.265 89 H HA -0.164 4.393 4.556 0.000 0.000 0.293 89 H C -0.584 174.716 175.328 -0.046 0.000 1.089 89 H CA 2.414 58.428 56.048 -0.056 0.000 1.244 89 H CB -0.822 28.902 29.762 -0.065 0.000 1.355 89 H HN 0.162 nan 8.280 nan 0.000 0.485 90 P HA -0.123 nan 4.420 nan 0.000 0.218 90 P C 1.976 179.162 177.300 -0.189 0.000 1.149 90 P CA 1.121 64.052 63.100 -0.280 0.000 0.817 90 P CB -0.214 31.399 31.700 -0.145 0.000 0.785 91 L N -1.153 119.996 121.223 -0.124 0.000 2.093 91 L HA -0.096 4.244 4.340 0.000 0.000 0.208 91 L C 2.766 179.593 176.870 -0.072 0.000 1.085 91 L CA 1.167 55.958 54.840 -0.082 0.000 0.755 91 L CB -0.769 41.257 42.059 -0.054 0.000 0.904 91 L HN -0.144 nan 8.230 nan 0.000 0.435 92 I N -0.602 119.924 120.570 -0.073 0.000 2.252 92 I HA -0.274 3.896 4.170 0.000 0.000 0.245 92 I C 2.619 178.700 176.117 -0.061 0.000 1.102 92 I CA 1.182 62.462 61.300 -0.033 0.000 1.385 92 I CB -0.235 37.774 38.000 0.015 0.000 1.064 92 I HN 0.338 nan 8.210 nan 0.000 0.414 93 Q N -0.016 119.690 119.800 -0.156 0.000 2.061 93 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 93 Q C 2.354 178.282 176.000 -0.120 0.000 0.984 93 Q CA 2.078 57.785 55.803 -0.160 0.000 0.846 93 Q CB -0.346 28.238 28.738 -0.255 0.000 0.902 93 Q HN 0.415 nan 8.270 nan 0.000 0.421 94 Q N 0.756 120.492 119.800 -0.106 0.000 2.050 94 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 94 Q C 1.900 177.882 176.000 -0.029 0.000 0.980 94 Q CA 1.872 57.633 55.803 -0.072 0.000 0.840 94 Q CB -0.160 28.535 28.738 -0.072 0.000 0.898 94 Q HN 0.488 nan 8.270 nan 0.000 0.424 95 E N -0.345 119.843 120.200 -0.021 0.000 2.106 95 E HA -0.095 4.255 4.350 0.000 0.000 0.192 95 E C 2.030 178.644 176.600 0.023 0.000 0.984 95 E CA 2.043 58.462 56.400 0.030 0.000 0.806 95 E CB -0.591 29.124 29.700 0.024 0.000 0.750 95 E HN 0.619 nan 8.360 nan 0.000 0.458 96 T N 0.889 115.423 114.554 -0.034 0.000 2.708 96 T HA -0.131 4.219 4.350 0.000 0.000 0.266 96 T C 1.632 176.222 174.700 -0.183 0.000 1.037 96 T CA 1.290 63.324 62.100 -0.110 0.000 1.146 96 T CB -0.166 68.614 68.868 -0.147 0.000 0.865 96 T HN 0.165 nan 8.240 nan 0.000 0.435 97 Q N 0.394 120.103 119.800 -0.153 0.000 2.124 97 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 97 Q C 2.130 178.083 176.000 -0.078 0.000 0.977 97 Q CA 1.243 56.958 55.803 -0.147 0.000 0.850 97 Q CB -0.594 28.077 28.738 -0.111 0.000 0.901 97 Q HN 0.720 nan 8.270 nan 0.000 0.429 98 H N 0.805 119.815 119.070 -0.101 0.000 2.353 98 H HA -0.097 4.459 4.556 0.000 0.000 0.300 98 H C 1.698 176.985 175.328 -0.068 0.000 1.090 98 H CA 1.528 57.533 56.048 -0.072 0.000 1.327 98 H CB 0.455 30.183 29.762 -0.056 0.000 1.383 98 H HN 0.324 nan 8.280 nan 0.000 0.508 99 Q N 0.064 119.735 119.800 -0.215 0.000 2.167 99 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 99 Q C 2.644 178.519 176.000 -0.209 0.000 0.970 99 Q CA 1.156 56.816 55.803 -0.239 0.000 0.855 99 Q CB 0.234 28.912 28.738 -0.101 0.000 0.911 99 Q HN 0.546 nan 8.270 nan 0.000 0.438 100 I N 0.196 120.647 120.570 -0.199 0.000 2.252 100 I HA -0.304 3.866 4.170 0.000 0.000 0.245 100 I C 2.507 178.538 176.117 -0.143 0.000 1.102 100 I CA 1.010 62.201 61.300 -0.181 0.000 1.385 100 I CB -0.211 37.646 38.000 -0.237 0.000 1.064 100 I HN 0.099 nan 8.210 nan 0.000 0.414 101 Q N -0.347 119.364 119.800 -0.149 0.000 2.170 101 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 101 Q C 2.130 178.053 176.000 -0.129 0.000 0.976 101 Q CA 1.080 56.817 55.803 -0.110 0.000 0.858 101 Q CB -0.388 28.300 28.738 -0.083 0.000 0.907 101 Q HN 0.559 nan 8.270 nan 0.000 0.433 102 Q N -0.692 118.978 119.800 -0.217 0.000 2.378 102 Q HA 0.244 4.584 4.340 0.000 0.000 0.205 102 Q C 0.700 176.627 176.000 -0.122 0.000 0.954 102 Q CA 0.613 56.296 55.803 -0.200 0.000 0.901 102 Q CB -0.208 28.327 28.738 -0.339 0.000 0.981 102 Q HN 0.523 nan 8.270 nan 0.000 0.483 103 A N 1.140 123.896 122.820 -0.107 0.000 2.401 103 A HA 0.238 4.559 4.320 0.000 0.000 0.259 103 A C 1.092 178.649 177.584 -0.045 0.000 1.103 103 A CA 0.223 52.218 52.037 -0.071 0.000 0.789 103 A CB 0.282 19.242 19.000 -0.068 0.000 1.035 103 A HN 0.284 nan 8.150 nan 0.000 0.491 104 T N -0.701 113.833 114.554 -0.034 0.000 3.054 104 T HA 0.182 4.532 4.350 0.000 0.000 0.255 104 T C 0.833 175.525 174.700 -0.013 0.000 1.035 104 T CA 0.440 62.530 62.100 -0.016 0.000 0.941 104 T CB -0.681 68.180 68.868 -0.012 0.000 1.026 104 T HN 0.917 nan 8.240 nan 0.000 0.533 105 S N 2.137 117.817 115.700 -0.034 0.000 2.589 105 S HA 0.262 4.732 4.470 0.000 0.000 0.265 105 S C -1.531 173.047 174.600 -0.036 0.000 1.342 105 S CA -0.927 57.240 58.200 -0.055 0.000 1.005 105 S CB 0.470 63.600 63.200 -0.116 0.000 0.909 105 S HN 0.016 nan 8.310 nan 0.000 0.555 106 P HA 0.019 nan 4.420 nan 0.000 0.216 106 P C -0.222 177.183 177.300 0.174 0.000 1.150 106 P CA 1.409 64.557 63.100 0.079 0.000 0.843 106 P CB -0.231 31.544 31.700 0.126 0.000 0.787 107 Y N -3.931 116.429 120.300 0.101 0.000 2.625 107 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 107 Y C -0.838 175.096 175.900 0.057 0.000 1.123 107 Y CA -2.276 55.881 58.100 0.094 0.000 1.046 107 Y CB 0.659 39.204 38.460 0.141 0.000 1.299 107 Y HN -0.260 nan 8.280 nan 0.000 0.464 108 V N 0.665 120.662 119.914 0.139 0.000 2.732 108 V HA 0.750 4.870 4.120 0.000 0.000 0.310 108 V C -1.146 175.015 176.094 0.111 0.000 1.053 108 V CA -1.009 61.310 62.300 0.032 0.000 0.957 108 V CB 1.679 33.493 31.823 -0.014 0.000 1.018 108 V HN 0.882 nan 8.190 nan 0.000 0.452 109 L N 4.291 125.548 121.223 0.057 0.000 2.280 109 L HA 0.605 4.945 4.340 0.000 0.000 0.287 109 L C -1.135 175.807 176.870 0.121 0.000 1.023 109 L CA -0.250 54.608 54.840 0.030 0.000 0.819 109 L CB 1.144 43.163 42.059 -0.067 0.000 1.212 109 L HN 0.943 nan 8.230 nan 0.000 0.420 110 W N 6.964 128.204 121.300 -0.099 0.000 2.291 110 W HA 0.552 5.212 4.660 0.000 0.000 0.312 110 W C -1.268 175.214 176.519 -0.063 0.000 1.061 110 W CA -1.113 56.187 57.345 -0.075 0.000 1.296 110 W CB 1.119 30.526 29.460 -0.088 0.000 1.223 110 W HN 0.242 nan 8.180 nan 0.000 0.421 111 V N 7.902 127.784 119.914 -0.054 0.000 2.385 111 V HA 0.320 4.440 4.120 0.000 0.000 0.269 111 V C -0.288 175.610 176.094 -0.327 0.000 1.043 111 V CA -0.752 61.451 62.300 -0.162 0.000 0.906 111 V CB 0.889 32.685 31.823 -0.044 0.000 0.995 111 V HN 0.244 nan 8.190 nan 0.000 0.467 112 V N 7.623 127.285 119.914 -0.420 0.000 2.385 112 V HA 0.255 4.375 4.120 0.000 0.000 0.277 112 V C -1.804 174.133 176.094 -0.262 0.000 1.012 112 V CA -1.141 60.879 62.300 -0.467 0.000 0.832 112 V CB 1.543 32.859 31.823 -0.846 0.000 1.028 112 V HN 0.621 nan 8.190 nan 0.000 0.436 113 P HA -0.058 nan 4.420 nan 0.000 0.216 113 P C 1.081 178.323 177.300 -0.097 0.000 1.150 113 P CA 1.220 64.258 63.100 -0.103 0.000 0.837 113 P CB 0.282 31.942 31.700 -0.068 0.000 0.786 114 L N -1.316 119.841 121.223 -0.110 0.000 2.851 114 L HA 0.120 4.460 4.340 0.000 0.000 0.237 114 L C 1.710 178.518 176.870 -0.103 0.000 1.257 114 L CA -0.269 54.520 54.840 -0.084 0.000 1.061 114 L CB -0.528 41.491 42.059 -0.066 0.000 1.372 114 L HN -0.038 nan 8.230 nan 0.000 0.493 115 L N -0.326 120.818 121.223 -0.132 0.000 2.042 115 L HA -0.193 4.147 4.340 0.000 0.000 0.210 115 L C 2.215 179.102 176.870 0.029 0.000 1.076 115 L CA 1.877 56.643 54.840 -0.123 0.000 0.749 115 L CB -0.059 41.920 42.059 -0.133 0.000 0.893 115 L HN 0.107 nan 8.230 nan 0.000 0.432 116 V N -0.977 118.984 119.914 0.079 0.000 2.446 116 V HA -0.161 3.959 4.120 0.000 0.000 0.244 116 V C 2.417 178.578 176.094 0.112 0.000 1.039 116 V CA 1.409 63.827 62.300 0.197 0.000 1.045 116 V CB -0.495 31.385 31.823 0.095 0.000 0.681 116 V HN 0.380 nan 8.190 nan 0.000 0.459 117 E N 1.023 121.240 120.200 0.028 0.000 2.085 117 E HA -0.176 4.174 4.350 0.000 0.000 0.194 117 E C 1.643 178.229 176.600 -0.024 0.000 0.994 117 E CA 1.419 57.820 56.400 0.002 0.000 0.801 117 E CB -0.287 29.403 29.700 -0.017 0.000 0.743 117 E HN 0.501 nan 8.360 nan 0.000 0.453 118 N N -0.383 118.283 118.700 -0.056 0.000 2.270 118 N HA 0.092 4.832 4.740 0.000 0.000 0.198 118 N C -0.656 174.759 175.510 -0.159 0.000 1.117 118 N CA 0.225 53.222 53.050 -0.089 0.000 0.845 118 N CB 0.718 39.160 38.487 -0.074 0.000 0.980 118 N HN -0.131 nan 8.380 nan 0.000 0.486 119 S N 0.008 115.565 115.700 -0.239 0.000 3.581 119 S HA -0.158 4.312 4.470 0.000 0.000 0.354 119 S C 0.985 175.144 174.600 -0.735 0.000 1.059 119 S CA 0.195 58.006 58.200 -0.649 0.000 1.060 119 S CB -1.798 61.170 63.200 -0.387 0.000 0.908 119 S HN 0.413 nan 8.310 nan 0.000 0.475 120 L N -0.200 120.760 121.223 -0.438 0.000 2.554 120 L HA -0.019 4.321 4.340 0.000 0.000 0.226 120 L C 2.057 178.848 176.870 -0.133 0.000 1.137 120 L CA 0.845 55.565 54.840 -0.200 0.000 0.863 120 L CB -0.431 41.563 42.059 -0.109 0.000 0.985 120 L HN 0.751 nan 8.230 nan 0.000 0.451 121 Y N -0.918 119.375 120.300 -0.011 0.000 2.403 121 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 121 Y C 2.056 177.971 175.900 0.026 0.000 1.143 121 Y CA 0.318 58.414 58.100 -0.008 0.000 1.257 121 Y CB -1.015 37.424 38.460 -0.035 0.000 0.984 121 Y HN -0.003 nan 8.280 nan 0.000 0.550 122 K N 0.438 120.777 120.400 -0.101 0.000 2.362 122 K HA -0.053 4.267 4.320 0.000 0.000 0.200 122 K C 1.151 177.771 176.600 0.034 0.000 1.046 122 K CA 0.907 57.194 56.287 0.001 0.000 0.952 122 K CB 0.018 32.468 32.500 -0.083 0.000 0.753 122 K HN 0.136 nan 8.250 nan 0.000 0.466 123 K N 0.002 120.447 120.400 0.075 0.000 2.397 123 K HA 0.225 4.545 4.320 0.000 0.000 0.202 123 K C -0.074 176.575 176.600 0.083 0.000 1.022 123 K CA 0.001 56.331 56.287 0.072 0.000 1.141 123 K CB 1.052 33.614 32.500 0.102 0.000 0.857 123 K HN 0.035 nan 8.250 nan 0.000 0.514 124 A N 0.580 123.463 122.820 0.105 0.000 2.340 124 A HA 0.444 4.764 4.320 0.000 0.000 0.331 124 A C 0.360 177.868 177.584 -0.126 0.000 1.140 124 A CA -0.614 51.438 52.037 0.024 0.000 0.801 124 A CB 0.637 19.688 19.000 0.085 0.000 1.234 124 A HN 0.161 nan 8.150 nan 0.000 0.469 125 N N -0.458 118.032 118.700 -0.350 0.000 2.376 125 N HA 0.109 4.849 4.740 0.000 0.000 0.177 125 N C 0.458 175.764 175.510 -0.340 0.000 1.024 125 N CA 0.712 53.492 53.050 -0.449 0.000 0.893 125 N CB 0.175 38.021 38.487 -1.068 0.000 0.980 125 N HN 0.624 nan 8.380 nan 0.000 0.439 126 R N 0.063 120.347 120.500 -0.359 0.000 2.651 126 R HA 0.492 4.832 4.340 0.000 0.000 0.278 126 R C -2.087 174.104 176.300 -0.181 0.000 1.010 126 R CA -0.545 55.417 56.100 -0.230 0.000 0.896 126 R CB 1.575 31.684 30.300 -0.320 0.000 1.211 126 R HN -0.240 nan 8.270 nan 0.000 0.456 127 V N 5.058 124.916 119.914 -0.094 0.000 2.409 127 V HA 0.482 4.602 4.120 0.000 0.000 0.291 127 V C -1.041 175.036 176.094 -0.028 0.000 1.020 127 V CA -0.802 61.460 62.300 -0.063 0.000 0.848 127 V CB 1.405 33.206 31.823 -0.037 0.000 0.990 127 V HN 0.636 nan 8.190 nan 0.000 0.430 128 L N 6.833 128.042 121.223 -0.024 0.000 2.313 128 L HA 0.748 5.088 4.340 0.000 0.000 0.283 128 L C -0.587 176.298 176.870 0.025 0.000 1.013 128 L CA 0.014 54.882 54.840 0.046 0.000 0.816 128 L CB 1.817 43.933 42.059 0.094 0.000 1.236 128 L HN 0.417 nan 8.230 nan 0.000 0.419 129 V N 5.731 125.668 119.914 0.038 0.000 2.417 129 V HA 0.406 4.526 4.120 0.000 0.000 0.291 129 V C -0.386 175.734 176.094 0.043 0.000 1.024 129 V CA -0.762 61.550 62.300 0.021 0.000 0.861 129 V CB 1.903 33.728 31.823 0.003 0.000 0.985 129 V HN 0.587 nan 8.190 nan 0.000 0.436 130 V N 4.803 124.742 119.914 0.041 0.000 2.385 130 V HA 0.458 4.579 4.120 0.000 0.000 0.269 130 V C -0.488 175.623 176.094 0.029 0.000 1.043 130 V CA 0.119 62.449 62.300 0.050 0.000 0.906 130 V CB 1.407 33.266 31.823 0.060 0.000 0.995 130 V HN 1.026 nan 8.190 nan 0.000 0.467 131 D N 4.576 124.993 120.400 0.028 0.000 2.256 131 D HA 0.696 5.336 4.640 0.000 0.000 0.246 131 D C -0.583 175.727 176.300 0.015 0.000 1.042 131 D CA -0.120 53.890 54.000 0.017 0.000 0.841 131 D CB 2.145 42.954 40.800 0.015 0.000 1.223 131 D HN 0.648 nan 8.370 nan 0.000 0.470 132 V N 0.296 120.217 119.914 0.010 0.000 3.181 132 V HA 0.764 4.884 4.120 0.000 0.000 0.308 132 V C -0.107 175.990 176.094 0.006 0.000 1.214 132 V CA -0.843 61.463 62.300 0.009 0.000 1.053 132 V CB 1.109 32.938 31.823 0.010 0.000 1.069 132 V HN 0.655 nan 8.190 nan 0.000 0.441 133 S N 0.314 116.017 115.700 0.005 0.000 2.614 133 S HA 0.481 4.951 4.470 0.000 0.000 0.265 133 S C -1.772 172.829 174.600 0.003 0.000 1.303 133 S CA -0.522 57.680 58.200 0.003 0.000 1.000 133 S CB 0.853 64.055 63.200 0.003 0.000 0.935 133 S HN 0.711 nan 8.310 nan 0.000 0.551 134 P HA -0.104 nan 4.420 nan 0.000 0.216 134 P C 1.439 178.741 177.300 0.003 0.000 1.150 134 P CA 1.249 64.349 63.100 0.001 0.000 0.837 134 P CB 0.035 31.735 31.700 -0.001 0.000 0.786 135 E N -0.736 119.466 120.200 0.003 0.000 2.085 135 E HA -0.152 4.198 4.350 0.000 0.000 0.194 135 E C 1.805 178.409 176.600 0.006 0.000 0.994 135 E CA 1.877 58.280 56.400 0.005 0.000 0.801 135 E CB -1.232 28.471 29.700 0.004 0.000 0.743 135 E HN 0.100 nan 8.360 nan 0.000 0.453 136 T N 0.636 115.194 114.554 0.006 0.000 2.746 136 T HA -0.155 4.195 4.350 0.000 0.000 0.267 136 T C 1.728 176.434 174.700 0.009 0.000 1.039 136 T CA 1.431 63.535 62.100 0.007 0.000 1.142 136 T CB -0.226 68.647 68.868 0.007 0.000 0.866 136 T HN 0.292 nan 8.240 nan 0.000 0.444 137 Q N 0.429 120.233 119.800 0.007 0.000 2.077 137 Q HA -0.085 4.255 4.340 0.000 0.000 0.206 137 Q C 2.399 178.406 176.000 0.011 0.000 0.989 137 Q CA 1.305 57.113 55.803 0.008 0.000 0.853 137 Q CB -0.450 28.291 28.738 0.004 0.000 0.907 137 Q HN 0.474 nan 8.270 nan 0.000 0.418 138 L N 0.150 121.379 121.223 0.010 0.000 2.005 138 L HA -0.220 4.120 4.340 0.000 0.000 0.207 138 L C 2.725 179.605 176.870 0.017 0.000 1.072 138 L CA 1.438 56.287 54.840 0.015 0.000 0.744 138 L CB -0.581 41.485 42.059 0.012 0.000 0.895 138 L HN 0.067 nan 8.230 nan 0.000 0.433 139 K N 0.352 120.760 120.400 0.014 0.000 2.032 139 K HA -0.163 4.157 4.320 0.000 0.000 0.209 139 K C 2.170 178.779 176.600 0.014 0.000 1.048 139 K CA 1.539 57.834 56.287 0.013 0.000 0.927 139 K CB -0.356 32.150 32.500 0.010 0.000 0.712 139 K HN 0.358 nan 8.250 nan 0.000 0.441 140 R N -0.508 120.000 120.500 0.014 0.000 2.092 140 R HA -0.022 4.318 4.340 0.000 0.000 0.231 140 R C 2.709 179.019 176.300 0.018 0.000 1.119 140 R CA 1.928 58.037 56.100 0.014 0.000 0.970 140 R CB -0.597 29.711 30.300 0.013 0.000 0.864 140 R HN 0.396 nan 8.270 nan 0.000 0.440 141 T N 1.145 115.712 114.554 0.022 0.000 2.857 141 T HA -0.072 4.278 4.350 0.000 0.000 0.266 141 T C 1.850 176.571 174.700 0.035 0.000 1.048 141 T CA 1.102 63.220 62.100 0.031 0.000 1.139 141 T CB -0.039 68.850 68.868 0.036 0.000 0.874 141 T HN 0.147 nan 8.240 nan 0.000 0.455 142 M N 1.051 120.671 119.600 0.032 0.000 2.117 142 M HA -0.170 4.310 4.480 0.000 0.000 0.262 142 M C 2.849 179.158 176.300 0.016 0.000 1.065 142 M CA 1.480 56.797 55.300 0.028 0.000 1.114 142 M CB -0.427 32.187 32.600 0.024 0.000 1.361 142 M HN 0.202 nan 8.290 nan 0.000 0.408 143 Q N 0.329 120.138 119.800 0.014 0.000 2.079 143 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 143 Q C 2.043 178.048 176.000 0.008 0.000 0.974 143 Q CA 1.901 57.710 55.803 0.009 0.000 0.840 143 Q CB -0.406 28.337 28.738 0.008 0.000 0.898 143 Q HN 0.591 nan 8.270 nan 0.000 0.430 144 R N -0.342 120.166 120.500 0.012 0.000 2.070 144 R HA -0.129 4.211 4.340 0.000 0.000 0.233 144 R C 1.227 177.533 176.300 0.009 0.000 1.137 144 R CA 2.010 58.117 56.100 0.011 0.000 0.945 144 R CB -0.268 30.042 30.300 0.015 0.000 0.845 144 R HN 0.434 nan 8.270 nan 0.000 0.430 145 D N -0.137 120.270 120.400 0.012 0.000 2.349 145 D HA -0.013 4.627 4.640 0.000 0.000 0.214 145 D C -0.249 176.042 176.300 -0.014 0.000 1.063 145 D CA 0.317 54.319 54.000 0.003 0.000 0.847 145 D CB -0.055 40.755 40.800 0.017 0.000 0.933 145 D HN 0.244 nan 8.370 nan 0.000 0.513 146 D N 0.465 120.860 120.400 -0.009 0.000 2.697 146 D HA -0.170 4.470 4.640 0.000 0.000 0.238 146 D C -0.438 175.840 176.300 -0.037 0.000 1.152 146 D CA 0.424 54.413 54.000 -0.018 0.000 0.666 146 D CB -1.029 39.760 40.800 -0.019 0.000 1.037 146 D HN 0.155 nan 8.370 nan 0.000 0.423 147 V N -2.736 117.161 119.914 -0.029 0.000 3.113 147 V HA 0.843 4.963 4.120 0.000 0.000 0.316 147 V C 0.849 176.941 176.094 -0.003 0.000 1.125 147 V CA -0.246 62.020 62.300 -0.058 0.000 1.026 147 V CB 1.677 33.440 31.823 -0.100 0.000 1.080 147 V HN 0.225 nan 8.190 nan 0.000 0.444 148 T N 0.070 114.629 114.554 0.008 0.000 2.860 148 T HA 0.218 4.568 4.350 0.000 0.000 0.299 148 T C 1.139 175.881 174.700 0.070 0.000 1.045 148 T CA 0.615 62.738 62.100 0.039 0.000 1.071 148 T CB 0.735 69.629 68.868 0.042 0.000 0.985 148 T HN 0.965 nan 8.240 nan 0.000 0.537 149 R N 1.363 121.891 120.500 0.047 0.000 2.081 149 R HA -0.090 4.251 4.340 0.000 0.000 0.235 149 R C 2.561 178.890 176.300 0.049 0.000 1.131 149 R CA 2.302 58.427 56.100 0.042 0.000 0.960 149 R CB -0.905 29.410 30.300 0.026 0.000 0.856 149 R HN 0.876 nan 8.270 nan 0.000 0.436 150 E N 0.242 120.474 120.200 0.053 0.000 2.085 150 E HA -0.286 4.064 4.350 0.000 0.000 0.194 150 E C 1.677 178.317 176.600 0.067 0.000 0.994 150 E CA 1.856 58.285 56.400 0.049 0.000 0.801 150 E CB -1.092 28.636 29.700 0.047 0.000 0.743 150 E HN 0.764 nan 8.360 nan 0.000 0.453 151 H N -0.199 118.872 119.070 0.001 0.000 2.353 151 H HA -0.048 4.508 4.556 0.000 0.000 0.300 151 H C 2.102 177.431 175.328 0.001 0.000 1.090 151 H CA 2.038 58.086 56.048 0.001 0.000 1.327 151 H CB -0.092 29.670 29.762 0.001 0.000 1.383 151 H HN 0.240 nan 8.280 nan 0.000 0.508 152 V N 0.573 120.522 119.914 0.058 0.000 2.548 152 V HA -0.152 3.968 4.120 0.000 0.000 0.249 152 V C 2.085 178.158 176.094 -0.036 0.000 1.055 152 V CA 1.869 64.166 62.300 -0.005 0.000 1.065 152 V CB -0.402 31.446 31.823 0.041 0.000 0.681 152 V HN 0.486 nan 8.190 nan 0.000 0.462 153 E N 0.048 120.238 120.200 -0.017 0.000 2.110 153 E HA -0.264 4.087 4.350 0.000 0.000 0.193 153 E C 2.355 178.930 176.600 -0.042 0.000 0.988 153 E CA 1.333 57.721 56.400 -0.020 0.000 0.804 153 E CB -0.151 29.545 29.700 -0.006 0.000 0.745 153 E HN 0.675 nan 8.360 nan 0.000 0.458 154 Q N 0.204 119.963 119.800 -0.068 0.000 2.084 154 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 154 Q C 2.299 178.240 176.000 -0.097 0.000 0.978 154 Q CA 1.067 56.819 55.803 -0.085 0.000 0.844 154 Q CB -0.107 28.569 28.738 -0.104 0.000 0.898 154 Q HN 0.377 nan 8.270 nan 0.000 0.426 155 I N 0.554 121.047 120.570 -0.128 0.000 2.315 155 I HA -0.270 3.900 4.170 0.000 0.000 0.248 155 I C 2.241 178.323 176.117 -0.058 0.000 1.117 155 I CA 0.875 62.115 61.300 -0.101 0.000 1.404 155 I CB -0.211 37.724 38.000 -0.109 0.000 1.071 155 I HN 0.200 nan 8.210 nan 0.000 0.419 156 L N 0.584 121.779 121.223 -0.046 0.000 2.083 156 L HA -0.216 4.124 4.340 0.000 0.000 0.209 156 L C 2.713 179.568 176.870 -0.026 0.000 1.083 156 L CA 1.452 56.274 54.840 -0.029 0.000 0.752 156 L CB -0.519 41.527 42.059 -0.021 0.000 0.899 156 L HN 0.271 nan 8.230 nan 0.000 0.433 157 A N -0.776 122.026 122.820 -0.029 0.000 2.119 157 A HA 0.036 4.356 4.320 0.000 0.000 0.217 157 A C 2.280 179.850 177.584 -0.024 0.000 1.153 157 A CA 1.273 53.296 52.037 -0.023 0.000 0.692 157 A CB -0.334 18.652 19.000 -0.023 0.000 0.799 157 A HN 0.419 nan 8.150 nan 0.000 0.458 158 A N -1.137 121.665 122.820 -0.030 0.000 2.095 158 A HA 0.193 4.513 4.320 0.000 0.000 0.212 158 A C 1.223 178.793 177.584 -0.023 0.000 1.162 158 A CA 0.070 52.090 52.037 -0.028 0.000 0.753 158 A CB -0.017 18.962 19.000 -0.036 0.000 0.840 158 A HN 0.597 nan 8.150 nan 0.000 0.468 159 Q N -0.483 119.303 119.800 -0.024 0.000 2.212 159 Q HA 0.579 4.919 4.340 0.000 0.000 0.238 159 Q C 0.129 176.120 176.000 -0.015 0.000 0.955 159 Q CA -0.416 55.374 55.803 -0.020 0.000 0.906 159 Q CB 1.182 29.907 28.738 -0.022 0.000 1.215 159 Q HN 0.412 nan 8.270 nan 0.000 0.478 160 A N 1.089 123.902 122.820 -0.012 0.000 2.492 160 A HA 0.158 4.479 4.320 0.000 0.000 0.236 160 A C 0.411 177.989 177.584 -0.010 0.000 1.078 160 A CA 0.037 52.071 52.037 -0.007 0.000 0.773 160 A CB -0.125 18.875 19.000 0.000 0.000 1.023 160 A HN 0.731 nan 8.150 nan 0.000 0.504 161 T N -0.892 113.657 114.554 -0.009 0.000 2.788 161 T HA 0.290 4.640 4.350 0.000 0.000 0.287 161 T C 1.249 175.941 174.700 -0.013 0.000 1.007 161 T CA 0.133 62.227 62.100 -0.011 0.000 1.005 161 T CB 0.681 69.543 68.868 -0.010 0.000 1.012 161 T HN 0.740 nan 8.240 nan 0.000 0.530 162 R N 0.453 120.946 120.500 -0.011 0.000 2.096 162 R HA -0.178 4.162 4.340 0.000 0.000 0.240 162 R C 1.997 178.288 176.300 -0.015 0.000 1.139 162 R CA 2.134 58.227 56.100 -0.012 0.000 0.952 162 R CB -0.408 29.887 30.300 -0.008 0.000 0.854 162 R HN 0.820 nan 8.270 nan 0.000 0.436 163 E N 0.041 120.232 120.200 -0.015 0.000 2.150 163 E HA -0.090 4.260 4.350 0.000 0.000 0.193 163 E C 1.783 178.367 176.600 -0.028 0.000 0.985 163 E CA 1.231 57.619 56.400 -0.019 0.000 0.814 163 E CB -0.125 29.566 29.700 -0.015 0.000 0.752 163 E HN 0.488 nan 8.360 nan 0.000 0.466 164 A N 0.941 123.745 122.820 -0.026 0.000 1.969 164 A HA -0.150 4.171 4.320 0.000 0.000 0.218 164 A C 2.001 179.555 177.584 -0.051 0.000 1.169 164 A CA 1.227 53.244 52.037 -0.034 0.000 0.635 164 A CB -0.227 18.763 19.000 -0.017 0.000 0.810 164 A HN 0.066 nan 8.150 nan 0.000 0.445 165 R N -0.555 119.921 120.500 -0.040 0.000 2.073 165 R HA 0.042 4.382 4.340 0.000 0.000 0.229 165 R C 1.993 178.258 176.300 -0.059 0.000 1.120 165 R CA 1.292 57.364 56.100 -0.047 0.000 0.967 165 R CB -0.493 29.790 30.300 -0.029 0.000 0.862 165 R HN 0.482 nan 8.270 nan 0.000 0.436 166 L N 0.339 121.537 121.223 -0.043 0.000 2.131 166 L HA -0.143 4.197 4.340 0.000 0.000 0.210 166 L C 2.589 179.425 176.870 -0.057 0.000 1.092 166 L CA 1.087 55.904 54.840 -0.039 0.000 0.759 166 L CB -0.560 41.485 42.059 -0.024 0.000 0.903 166 L HN 0.252 nan 8.230 nan 0.000 0.435 167 A N -0.076 122.700 122.820 -0.072 0.000 2.070 167 A HA -0.105 4.215 4.320 0.000 0.000 0.220 167 A C 2.048 179.547 177.584 -0.141 0.000 1.159 167 A CA 1.694 53.678 52.037 -0.088 0.000 0.656 167 A CB -0.532 18.418 19.000 -0.083 0.000 0.800 167 A HN 0.366 nan 8.150 nan 0.000 0.453 168 V N -4.316 115.480 119.914 -0.196 0.000 3.621 168 V HA 0.635 4.755 4.120 0.000 0.000 0.285 168 V C 0.892 176.876 176.094 -0.184 0.000 1.346 168 V CA -0.047 62.072 62.300 -0.302 0.000 1.104 168 V CB -0.956 30.490 31.823 -0.629 0.000 0.913 168 V HN 0.519 nan 8.190 nan 0.000 0.432 169 A N 0.794 123.550 122.820 -0.105 0.000 2.401 169 A HA 0.421 4.741 4.320 0.000 0.000 0.259 169 A C 0.889 178.458 177.584 -0.025 0.000 1.103 169 A CA 0.121 52.126 52.037 -0.053 0.000 0.789 169 A CB 0.260 19.246 19.000 -0.024 0.000 1.035 169 A HN 0.396 nan 8.150 nan 0.000 0.491 170 D N 0.434 120.833 120.400 -0.001 0.000 2.216 170 D HA 0.025 4.665 4.640 0.000 0.000 0.208 170 D C -0.342 176.000 176.300 0.069 0.000 0.960 170 D CA 1.169 55.189 54.000 0.032 0.000 0.861 170 D CB 0.304 41.128 40.800 0.040 0.000 0.985 170 D HN 0.621 nan 8.370 nan 0.000 0.493 171 D N 0.063 120.515 120.400 0.086 0.000 2.601 171 D HA 0.377 5.017 4.640 0.000 0.000 0.230 171 D C -0.647 175.706 176.300 0.088 0.000 1.106 171 D CA -0.507 53.560 54.000 0.113 0.000 0.873 171 D CB 3.414 44.333 40.800 0.197 0.000 1.515 171 D HN -0.280 nan 8.370 nan 0.000 0.468 172 V N 1.799 121.758 119.914 0.076 0.000 2.531 172 V HA 0.439 4.560 4.120 0.000 0.000 0.301 172 V C -0.218 175.917 176.094 0.068 0.000 1.034 172 V CA -0.827 61.509 62.300 0.061 0.000 0.865 172 V CB 2.274 34.119 31.823 0.036 0.000 0.995 172 V HN 0.475 nan 8.190 nan 0.000 0.424 173 I N 3.456 124.072 120.570 0.077 0.000 2.378 173 I HA 0.474 4.644 4.170 0.000 0.000 0.291 173 I C -0.457 175.691 176.117 0.051 0.000 0.992 173 I CA -0.274 61.070 61.300 0.073 0.000 1.154 173 I CB 1.363 39.429 38.000 0.110 0.000 1.315 173 I HN 0.677 nan 8.210 nan 0.000 0.448 174 D N 5.335 125.757 120.400 0.035 0.000 2.304 174 D HA 0.100 4.740 4.640 0.000 0.000 0.250 174 D C -0.406 175.908 176.300 0.024 0.000 1.107 174 D CA 0.161 54.176 54.000 0.025 0.000 0.885 174 D CB 1.269 42.079 40.800 0.017 0.000 1.192 174 D HN 0.597 nan 8.370 nan 0.000 0.436 175 N N 2.815 121.528 118.700 0.022 0.000 2.377 175 N HA 0.074 4.814 4.740 0.000 0.000 0.259 175 N C 0.245 175.764 175.510 0.014 0.000 1.332 175 N CA -0.304 52.758 53.050 0.020 0.000 0.877 175 N CB 0.096 38.598 38.487 0.026 0.000 1.299 175 N HN 0.270 nan 8.380 nan 0.000 0.501 176 N N -0.538 118.169 118.700 0.011 0.000 2.300 176 N HA 0.012 4.752 4.740 0.000 0.000 0.179 176 N C 1.069 176.583 175.510 0.007 0.000 1.016 176 N CA 0.721 53.776 53.050 0.009 0.000 0.876 176 N CB -0.089 38.403 38.487 0.007 0.000 0.979 176 N HN 0.341 nan 8.380 nan 0.000 0.432 177 G N 0.164 108.967 108.800 0.006 0.000 2.466 177 G HA2 0.379 4.339 3.960 0.000 0.000 0.279 177 G HA3 0.379 4.339 3.960 0.000 0.000 0.279 177 G C 0.009 174.912 174.900 0.003 0.000 1.410 177 G CA 0.222 45.324 45.100 0.004 0.000 1.065 177 G HN 0.322 nan 8.290 nan 0.000 0.547 178 A N -0.662 122.159 122.820 0.001 0.000 2.259 178 A HA 0.587 4.907 4.320 0.000 0.000 0.278 178 A C -1.159 176.426 177.584 0.001 0.000 1.107 178 A CA -0.820 51.218 52.037 0.001 0.000 0.828 178 A CB 0.077 19.077 19.000 -0.001 0.000 1.111 178 A HN 0.368 nan 8.150 nan 0.000 0.498 179 P HA 0.118 nan 4.420 nan 0.000 0.250 179 P C 0.367 177.664 177.300 -0.005 0.000 1.239 179 P CA 1.729 64.829 63.100 -0.000 0.000 0.756 179 P CB -0.227 31.473 31.700 0.001 0.000 1.013 180 D N -1.830 118.565 120.400 -0.007 0.000 2.527 180 D HA 0.430 5.070 4.640 0.000 0.000 0.224 180 D C 1.474 177.765 176.300 -0.016 0.000 1.217 180 D CA 0.423 54.415 54.000 -0.013 0.000 0.819 180 D CB 0.007 40.800 40.800 -0.012 0.000 1.061 180 D HN 0.150 nan 8.370 nan 0.000 0.515 181 A N 0.203 123.015 122.820 -0.013 0.000 2.238 181 A HA 0.304 4.624 4.320 0.000 0.000 0.210 181 A C 1.976 179.547 177.584 -0.021 0.000 1.179 181 A CA 0.328 52.356 52.037 -0.015 0.000 0.827 181 A CB -0.340 18.655 19.000 -0.009 0.000 0.856 181 A HN 0.410 nan 8.150 nan 0.000 0.488 182 I N 0.291 120.848 120.570 -0.021 0.000 2.226 182 I HA -0.268 3.902 4.170 0.000 0.000 0.245 182 I C 2.900 178.979 176.117 -0.063 0.000 1.100 182 I CA 1.536 62.818 61.300 -0.030 0.000 1.374 182 I CB -1.550 36.437 38.000 -0.021 0.000 1.057 182 I HN 0.379 nan 8.210 nan 0.000 0.413 183 A N 0.223 123.005 122.820 -0.064 0.000 1.851 183 A HA -0.278 4.042 4.320 0.000 0.000 0.216 183 A C 2.643 180.174 177.584 -0.088 0.000 1.195 183 A CA 2.550 54.534 52.037 -0.088 0.000 0.622 183 A CB -1.118 17.843 19.000 -0.066 0.000 0.831 183 A HN 0.430 nan 8.150 nan 0.000 0.444 184 S N -0.396 115.269 115.700 -0.058 0.000 2.365 184 S HA -0.228 4.242 4.470 0.000 0.000 0.225 184 S C 1.708 176.275 174.600 -0.054 0.000 1.039 184 S CA 1.943 60.114 58.200 -0.048 0.000 1.033 184 S CB -0.609 62.572 63.200 -0.032 0.000 0.887 184 S HN 0.565 nan 8.310 nan 0.000 0.447 185 D N 0.498 120.868 120.400 -0.051 0.000 2.117 185 D HA -0.040 4.600 4.640 0.000 0.000 0.198 185 D C 2.107 178.364 176.300 -0.071 0.000 0.982 185 D CA 1.038 55.014 54.000 -0.041 0.000 0.828 185 D CB -0.582 40.209 40.800 -0.015 0.000 0.967 185 D HN 0.314 nan 8.370 nan 0.000 0.464 186 V N 1.436 121.262 119.914 -0.147 0.000 2.343 186 V HA -0.225 3.895 4.120 0.000 0.000 0.247 186 V C 2.522 178.457 176.094 -0.265 0.000 1.051 186 V CA 1.721 63.816 62.300 -0.341 0.000 1.036 186 V CB -0.714 30.767 31.823 -0.570 0.000 0.654 186 V HN 0.173 nan 8.190 nan 0.000 0.451 187 A N 0.037 122.765 122.820 -0.154 0.000 1.902 187 A HA -0.269 4.051 4.320 0.000 0.000 0.217 187 A C 2.415 180.002 177.584 0.005 0.000 1.181 187 A CA 2.102 54.112 52.037 -0.045 0.000 0.623 187 A CB -0.577 18.403 19.000 -0.033 0.000 0.818 187 A HN 0.502 nan 8.150 nan 0.000 0.443 188 R N -0.375 120.104 120.500 -0.036 0.000 2.081 188 R HA -0.063 4.277 4.340 0.000 0.000 0.235 188 R C 1.946 178.199 176.300 -0.077 0.000 1.131 188 R CA 1.542 57.617 56.100 -0.041 0.000 0.960 188 R CB -0.383 29.891 30.300 -0.043 0.000 0.856 188 R HN 0.517 nan 8.270 nan 0.000 0.436 189 L N -0.598 120.559 121.223 -0.110 0.000 2.027 189 L HA -0.171 4.169 4.340 0.000 0.000 0.206 189 L C 2.615 179.190 176.870 -0.492 0.000 1.074 189 L CA 1.625 56.262 54.840 -0.339 0.000 0.745 189 L CB -0.688 41.264 42.059 -0.178 0.000 0.898 189 L HN 0.346 nan 8.230 nan 0.000 0.433 190 H N 0.337 119.334 119.070 -0.122 0.000 2.353 190 H HA -0.203 4.353 4.556 0.000 0.000 0.298 190 H C 2.092 177.473 175.328 0.088 0.000 1.103 190 H CA 1.674 57.823 56.048 0.167 0.000 1.293 190 H CB 0.007 29.893 29.762 0.206 0.000 1.372 190 H HN 0.297 nan 8.280 nan 0.000 0.501 191 A N -0.438 122.350 122.820 -0.054 0.000 1.933 191 A HA -0.229 4.091 4.320 0.000 0.000 0.218 191 A C 2.375 179.931 177.584 -0.047 0.000 1.175 191 A CA 1.808 53.790 52.037 -0.091 0.000 0.628 191 A CB -1.070 17.915 19.000 -0.026 0.000 0.814 191 A HN 0.812 nan 8.150 nan 0.000 0.444 192 H N -2.520 116.430 119.070 -0.199 0.000 2.363 192 H HA -0.138 4.418 4.556 0.000 0.000 0.301 192 H C 1.819 177.089 175.328 -0.098 0.000 1.074 192 H CA 1.346 57.302 56.048 -0.154 0.000 1.354 192 H CB -0.001 29.659 29.762 -0.170 0.000 1.397 192 H HN 0.533 nan 8.280 nan 0.000 0.516 193 Y N 0.882 121.045 120.300 -0.228 0.000 2.224 193 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 193 Y C 2.656 178.283 175.900 -0.455 0.000 1.146 193 Y CA 0.609 58.368 58.100 -0.569 0.000 1.182 193 Y CB -0.818 37.038 38.460 -1.006 0.000 0.983 193 Y HN 0.235 nan 8.280 nan 0.000 0.524 194 L N -0.435 120.748 121.223 -0.067 0.000 2.046 194 L HA -0.273 4.067 4.340 0.000 0.000 0.208 194 L C 2.413 179.254 176.870 -0.049 0.000 1.077 194 L CA 1.486 56.324 54.840 -0.004 0.000 0.747 194 L CB -0.602 41.416 42.059 -0.069 0.000 0.896 194 L HN 0.252 nan 8.230 nan 0.000 0.432 195 Q N -0.204 119.570 119.800 -0.043 0.000 2.046 195 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 195 Q C 2.389 178.337 176.000 -0.088 0.000 0.975 195 Q CA 1.273 57.065 55.803 -0.018 0.000 0.836 195 Q CB -0.164 28.613 28.738 0.065 0.000 0.896 195 Q HN 0.481 nan 8.270 nan 0.000 0.428 196 L N 0.252 121.346 121.223 -0.215 0.000 2.012 196 L HA -0.228 4.112 4.340 0.000 0.000 0.210 196 L C 2.530 179.045 176.870 -0.592 0.000 1.073 196 L CA 1.128 55.716 54.840 -0.419 0.000 0.748 196 L CB -0.628 41.031 42.059 -0.666 0.000 0.891 196 L HN 0.241 nan 8.230 nan 0.000 0.431 197 A N -0.005 122.392 122.820 -0.704 0.000 1.933 197 A HA -0.214 4.106 4.320 0.000 0.000 0.218 197 A C 2.499 180.126 177.584 0.072 0.000 1.175 197 A CA 1.947 53.736 52.037 -0.414 0.000 0.628 197 A CB -0.690 18.213 19.000 -0.160 0.000 0.814 197 A HN 0.536 nan 8.150 nan 0.000 0.444 198 S N -0.879 114.830 115.700 0.016 0.000 2.447 198 S HA -0.136 4.335 4.470 0.000 0.000 0.233 198 S C 1.598 176.237 174.600 0.066 0.000 1.006 198 S CA 1.294 59.530 58.200 0.061 0.000 0.957 198 S CB -0.262 62.956 63.200 0.030 0.000 0.773 198 S HN 0.707 nan 8.310 nan 0.000 0.507 199 Q N -0.192 119.648 119.800 0.067 0.000 2.246 199 Q HA 0.277 4.617 4.340 0.000 0.000 0.222 199 Q C 1.499 177.559 176.000 0.100 0.000 0.851 199 Q CA 0.124 55.962 55.803 0.059 0.000 0.945 199 Q CB -0.030 28.733 28.738 0.040 0.000 1.122 199 Q HN 0.846 nan 8.270 nan 0.000 0.508 200 F N -1.029 118.894 119.950 -0.045 0.000 2.216 200 F HA -0.116 4.412 4.527 0.000 0.000 0.300 200 F C 1.645 177.471 175.800 0.042 0.000 1.085 200 F CA 0.524 58.537 58.000 0.023 0.000 1.326 200 F CB -0.379 38.689 39.000 0.113 0.000 1.027 200 F HN -0.228 nan 8.300 nan 0.000 0.497 201 V N 0.078 119.586 119.914 -0.676 0.000 2.358 201 V HA -0.221 3.899 4.120 0.000 0.000 0.246 201 V C 2.264 178.211 176.094 -0.244 0.000 1.047 201 V CA 2.158 64.099 62.300 -0.598 0.000 1.035 201 V CB -0.631 30.868 31.823 -0.540 0.000 0.658 201 V HN 0.483 nan 8.190 nan 0.000 0.452 202 S N -1.788 113.824 115.700 -0.146 0.000 2.535 202 S HA 0.088 4.558 4.470 0.000 0.000 0.214 202 S C 0.898 175.478 174.600 -0.033 0.000 0.980 202 S CA -0.203 57.953 58.200 -0.073 0.000 0.907 202 S CB -0.060 63.109 63.200 -0.053 0.000 0.790 202 S HN 0.556 nan 8.310 nan 0.000 0.510 203 Q N 2.417 122.211 119.800 -0.011 0.000 2.388 203 Q HA -0.032 4.308 4.340 0.000 0.000 0.302 203 Q C 0.880 176.891 176.000 0.018 0.000 1.149 203 Q CA 0.351 56.167 55.803 0.022 0.000 1.014 203 Q CB 0.278 29.054 28.738 0.064 0.000 1.072 203 Q HN 0.280 nan 8.270 nan 0.000 0.395 204 E N 3.215 123.423 120.200 0.013 0.000 2.047 204 E HA -0.081 4.269 4.350 0.000 0.000 0.191 204 E C -0.232 176.380 176.600 0.020 0.000 0.987 204 E CA 1.293 57.700 56.400 0.011 0.000 0.799 204 E CB 0.376 30.080 29.700 0.007 0.000 0.752 204 E HN 0.415 nan 8.360 nan 0.000 0.449 205 K N 0.700 121.115 120.400 0.025 0.000 2.166 205 K HA 0.381 4.701 4.320 0.000 0.000 0.245 205 K C -2.429 174.196 176.600 0.042 0.000 0.967 205 K CA -2.244 54.061 56.287 0.030 0.000 0.863 205 K CB 0.678 33.193 32.500 0.025 0.000 1.107 205 K HN -0.066 nan 8.250 nan 0.000 0.436 206 P HA -0.065 nan 4.420 nan 0.000 0.269 206 P C 0.073 177.406 177.300 0.055 0.000 1.217 206 P CA -0.080 63.052 63.100 0.053 0.000 0.783 206 P CB 0.273 31.999 31.700 0.044 0.000 0.898 207 E N 0.000 120.240 120.200 0.067 0.000 2.725 207 E HA 0.000 4.350 4.350 0.000 0.000 0.291 207 E CA 0.000 56.443 56.400 0.072 0.000 0.976 207 E CB 0.000 29.745 29.700 0.075 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440