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 2hr2_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPLKEVVGAY LALSDAQRQL VAGEYDEAAA NCRRAXEISH TXPPEEAFDH DATA SEQUENCE AGFDAFCHAG LAEALAGLRS FDEALHSADK ALHYFNRRGE LNQDEGKLWI DATA SEQUENCE SAVYSRALAL DGLGRGAEAX PEFKKVVEXI EERKGETPGK ERXXEVAIDR DATA SEQUENCE IAQLGA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.572 176.600 -0.047 0.000 0.988 2 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 2 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 3 P HA -0.024 nan 4.420 nan 0.000 0.213 3 P C 1.584 178.833 177.300 -0.084 0.000 1.170 3 P CA 1.148 64.209 63.100 -0.065 0.000 0.893 3 P CB -0.155 31.515 31.700 -0.049 0.000 0.784 4 L N -0.072 121.110 121.223 -0.068 0.000 2.201 4 L HA -0.044 4.296 4.340 0.000 0.000 0.212 4 L C 2.659 179.485 176.870 -0.075 0.000 1.105 4 L CA 1.589 56.385 54.840 -0.074 0.000 0.775 4 L CB -1.296 40.728 42.059 -0.059 0.000 0.913 4 L HN -0.058 nan 8.230 nan 0.000 0.440 5 K N -0.180 120.182 120.400 -0.062 0.000 2.103 5 K HA -0.215 4.105 4.320 0.000 0.000 0.207 5 K C 1.854 178.414 176.600 -0.066 0.000 1.048 5 K CA 1.655 57.911 56.287 -0.052 0.000 0.930 5 K CB 0.107 32.582 32.500 -0.041 0.000 0.716 5 K HN 0.413 nan 8.250 nan 0.000 0.444 6 E N -0.316 119.824 120.200 -0.099 0.000 2.112 6 E HA -0.111 4.239 4.350 0.000 0.000 0.190 6 E C 1.942 178.422 176.600 -0.200 0.000 0.979 6 E CA 0.861 57.177 56.400 -0.140 0.000 0.814 6 E CB 0.174 29.773 29.700 -0.167 0.000 0.762 6 E HN 0.035 nan 8.360 nan 0.000 0.460 7 V N 0.861 120.648 119.914 -0.211 0.000 2.295 7 V HA -0.233 3.887 4.120 0.000 0.000 0.246 7 V C 2.263 178.328 176.094 -0.048 0.000 1.049 7 V CA 1.400 63.580 62.300 -0.201 0.000 1.024 7 V CB -0.327 31.411 31.823 -0.141 0.000 0.648 7 V HN 0.144 nan 8.190 nan 0.000 0.447 8 V N 0.820 120.702 119.914 -0.052 0.000 2.358 8 V HA -0.132 3.988 4.120 0.000 0.000 0.246 8 V C 2.642 178.773 176.094 0.061 0.000 1.047 8 V CA 2.007 64.308 62.300 0.003 0.000 1.035 8 V CB -1.395 30.414 31.823 -0.023 0.000 0.658 8 V HN 0.610 nan 8.190 nan 0.000 0.452 9 G N -0.163 108.646 108.800 0.016 0.000 2.440 9 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 9 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 9 G C 1.759 176.700 174.900 0.068 0.000 1.154 9 G CA 1.167 46.284 45.100 0.028 0.000 0.767 9 G HN 0.605 nan 8.290 nan 0.000 0.552 10 A N -0.201 122.649 122.820 0.049 0.000 1.898 10 A HA 0.073 4.393 4.320 0.000 0.000 0.216 10 A C 2.238 180.006 177.584 0.306 0.000 1.181 10 A CA 1.447 53.556 52.037 0.119 0.000 0.620 10 A CB -0.627 18.283 19.000 -0.150 0.000 0.819 10 A HN 0.358 nan 8.150 nan 0.000 0.442 11 Y N 0.217 120.598 120.300 0.134 0.000 2.165 11 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 11 Y C 2.226 178.223 175.900 0.161 0.000 1.155 11 Y CA 1.754 59.983 58.100 0.214 0.000 1.164 11 Y CB -0.341 38.197 38.460 0.131 0.000 0.978 11 Y HN 0.192 nan 8.280 nan 0.000 0.513 12 L N -1.406 119.965 121.223 0.247 0.000 2.141 12 L HA -0.193 4.147 4.340 0.000 0.000 0.209 12 L C 2.621 179.561 176.870 0.117 0.000 1.094 12 L CA 0.921 55.853 54.840 0.153 0.000 0.763 12 L CB -0.826 41.297 42.059 0.107 0.000 0.908 12 L HN 0.193 nan 8.230 nan 0.000 0.437 13 A N 0.094 122.986 122.820 0.120 0.000 1.902 13 A HA -0.215 4.105 4.320 0.000 0.000 0.217 13 A C 2.205 179.834 177.584 0.075 0.000 1.181 13 A CA 1.581 53.672 52.037 0.090 0.000 0.623 13 A CB -0.604 18.452 19.000 0.093 0.000 0.818 13 A HN 0.310 nan 8.150 nan 0.000 0.443 14 L N -0.218 121.059 121.223 0.091 0.000 2.056 14 L HA -0.053 4.287 4.340 0.000 0.000 0.207 14 L C 2.525 179.415 176.870 0.033 0.000 1.078 14 L CA 2.374 57.226 54.840 0.019 0.000 0.749 14 L CB -0.587 41.433 42.059 -0.064 0.000 0.901 14 L HN 0.283 nan 8.230 nan 0.000 0.433 15 S N -0.242 115.501 115.700 0.071 0.000 2.368 15 S HA -0.181 4.289 4.470 0.000 0.000 0.225 15 S C 1.554 176.185 174.600 0.053 0.000 1.030 15 S CA 1.367 59.609 58.200 0.071 0.000 0.999 15 S CB -0.457 62.804 63.200 0.102 0.000 0.844 15 S HN 0.530 nan 8.310 nan 0.000 0.459 16 D N 1.772 122.203 120.400 0.052 0.000 2.104 16 D HA -0.035 4.606 4.640 0.000 0.000 0.194 16 D C 2.160 178.478 176.300 0.029 0.000 0.994 16 D CA 1.297 55.319 54.000 0.038 0.000 0.830 16 D CB -0.555 40.268 40.800 0.038 0.000 0.959 16 D HN 0.376 nan 8.370 nan 0.000 0.452 17 A N 0.714 123.552 122.820 0.029 0.000 1.908 17 A HA -0.260 4.060 4.320 0.000 0.000 0.218 17 A C 2.131 179.734 177.584 0.031 0.000 1.181 17 A CA 1.697 53.751 52.037 0.027 0.000 0.627 17 A CB -0.706 18.305 19.000 0.018 0.000 0.818 17 A HN 0.244 nan 8.150 nan 0.000 0.445 18 Q N -0.910 118.906 119.800 0.027 0.000 2.124 18 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 18 Q C 2.367 178.384 176.000 0.027 0.000 0.977 18 Q CA 1.467 57.286 55.803 0.028 0.000 0.850 18 Q CB -0.158 28.595 28.738 0.023 0.000 0.901 18 Q HN 0.599 nan 8.270 nan 0.000 0.429 19 R N 0.326 120.839 120.500 0.023 0.000 2.092 19 R HA -0.116 4.224 4.340 0.000 0.000 0.231 19 R C 2.199 178.498 176.300 -0.000 0.000 1.119 19 R CA 1.167 57.276 56.100 0.014 0.000 0.970 19 R CB -0.015 30.294 30.300 0.015 0.000 0.864 19 R HN 0.359 nan 8.270 nan 0.000 0.440 20 Q N 0.372 120.172 119.800 -0.000 0.000 2.119 20 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 20 Q C 2.165 178.138 176.000 -0.045 0.000 0.972 20 Q CA 1.067 56.855 55.803 -0.025 0.000 0.847 20 Q CB -0.013 28.719 28.738 -0.010 0.000 0.903 20 Q HN 0.328 nan 8.270 nan 0.000 0.433 21 L N -0.311 120.926 121.223 0.024 0.000 2.017 21 L HA -0.194 4.146 4.340 0.000 0.000 0.208 21 L C 2.311 179.208 176.870 0.045 0.000 1.073 21 L CA 0.826 55.724 54.840 0.096 0.000 0.745 21 L CB -0.493 41.656 42.059 0.150 0.000 0.894 21 L HN 0.101 nan 8.230 nan 0.000 0.432 22 V N 0.121 120.050 119.914 0.024 0.000 2.392 22 V HA -0.288 3.832 4.120 0.000 0.000 0.249 22 V C 2.526 178.600 176.094 -0.032 0.000 1.059 22 V CA 1.867 64.174 62.300 0.011 0.000 1.051 22 V CB -0.785 31.043 31.823 0.009 0.000 0.658 22 V HN 0.504 nan 8.190 nan 0.000 0.455 23 A N -0.865 121.914 122.820 -0.068 0.000 2.206 23 A HA 0.360 4.680 4.320 0.000 0.000 0.211 23 A C 1.987 179.457 177.584 -0.190 0.000 1.158 23 A CA 1.065 53.043 52.037 -0.097 0.000 0.761 23 A CB -0.477 18.476 19.000 -0.078 0.000 0.801 23 A HN 1.238 nan 8.150 nan 0.000 0.473 24 G N -0.544 108.047 108.800 -0.348 0.000 2.143 24 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 24 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 24 G C -0.087 174.334 174.900 -0.800 0.000 0.981 24 G CA 0.318 44.972 45.100 -0.744 0.000 0.665 24 G HN 0.635 nan 8.290 nan 0.000 0.528 25 E N 0.420 120.340 120.200 -0.468 0.000 1.979 25 E HA 0.355 4.705 4.350 0.000 0.000 0.285 25 E C 0.779 177.274 176.600 -0.176 0.000 1.188 25 E CA -0.681 55.565 56.400 -0.256 0.000 1.214 25 E CB -0.027 29.599 29.700 -0.123 0.000 1.210 25 E HN 0.550 nan 8.360 nan 0.000 0.477 26 Y N 0.751 121.053 120.300 0.004 0.000 2.242 26 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 26 Y C 1.856 177.754 175.900 -0.004 0.000 1.137 26 Y CA 0.630 58.731 58.100 0.001 0.000 1.181 26 Y CB -0.086 38.371 38.460 -0.004 0.000 0.989 26 Y HN 0.330 nan 8.280 nan 0.000 0.527 27 D N 0.296 120.773 120.400 0.127 0.000 2.104 27 D HA -0.159 4.481 4.640 0.000 0.000 0.194 27 D C 1.820 178.150 176.300 0.049 0.000 0.994 27 D CA 1.621 55.663 54.000 0.070 0.000 0.830 27 D CB -0.114 40.710 40.800 0.041 0.000 0.959 27 D HN 0.380 nan 8.370 nan 0.000 0.452 28 E N 0.853 121.073 120.200 0.033 0.000 2.072 28 E HA -0.029 4.321 4.350 0.000 0.000 0.191 28 E C 2.036 178.655 176.600 0.033 0.000 0.985 28 E CA 0.958 57.371 56.400 0.023 0.000 0.801 28 E CB -0.335 29.369 29.700 0.006 0.000 0.750 28 E HN 0.221 nan 8.360 nan 0.000 0.452 29 A N 1.090 123.939 122.820 0.049 0.000 1.902 29 A HA -0.117 4.203 4.320 0.000 0.000 0.217 29 A C 2.371 179.989 177.584 0.057 0.000 1.181 29 A CA 1.938 54.011 52.037 0.061 0.000 0.623 29 A CB -0.901 18.163 19.000 0.107 0.000 0.818 29 A HN 0.287 nan 8.150 nan 0.000 0.443 30 A N -0.133 122.727 122.820 0.066 0.000 1.877 30 A HA 0.149 4.469 4.320 0.000 0.000 0.216 30 A C 2.527 180.128 177.584 0.028 0.000 1.186 30 A CA 2.184 54.248 52.037 0.045 0.000 0.620 30 A CB -1.078 17.949 19.000 0.045 0.000 0.822 30 A HN 1.081 nan 8.150 nan 0.000 0.443 31 A N 0.161 122.998 122.820 0.029 0.000 1.902 31 A HA -0.209 4.111 4.320 0.000 0.000 0.217 31 A C 1.943 179.539 177.584 0.021 0.000 1.181 31 A CA 1.840 53.890 52.037 0.022 0.000 0.623 31 A CB -0.636 18.377 19.000 0.021 0.000 0.818 31 A HN 0.538 nan 8.150 nan 0.000 0.443 32 N N -0.271 118.442 118.700 0.023 0.000 2.244 32 N HA -0.116 4.624 4.740 0.000 0.000 0.183 32 N C 1.690 177.208 175.510 0.014 0.000 1.016 32 N CA 1.440 54.504 53.050 0.023 0.000 0.866 32 N CB -0.720 37.783 38.487 0.027 0.000 0.980 32 N HN 0.544 nan 8.380 nan 0.000 0.430 33 C N 0.824 120.124 119.300 -0.001 0.000 2.453 33 C HA 0.016 4.476 4.460 0.000 0.000 0.277 33 C C 2.629 177.594 174.990 -0.041 0.000 1.262 33 C CA 0.291 59.286 59.018 -0.038 0.000 1.718 33 C CB -0.751 26.962 27.740 -0.044 0.000 2.031 33 C HN 0.484 nan 8.230 nan 0.000 0.480 34 R N 0.455 120.945 120.500 -0.016 0.000 2.081 34 R HA -0.118 4.222 4.340 0.000 0.000 0.235 34 R C 2.418 178.733 176.300 0.025 0.000 1.131 34 R CA 1.207 57.305 56.100 -0.003 0.000 0.960 34 R CB -0.397 29.909 30.300 0.010 0.000 0.856 34 R HN 0.530 nan 8.270 nan 0.000 0.436 35 R N 1.085 121.602 120.500 0.028 0.000 2.096 35 R HA -0.031 4.309 4.340 0.000 0.000 0.235 35 R C 0.812 177.149 176.300 0.061 0.000 1.127 35 R CA 1.021 57.145 56.100 0.040 0.000 0.968 35 R CB -0.137 30.184 30.300 0.034 0.000 0.861 35 R HN 0.167 nan 8.270 nan 0.000 0.440 39 I N 2.055 122.644 120.570 0.032 0.000 2.252 39 I HA -0.190 3.980 4.170 0.000 0.000 0.245 39 I C 2.534 178.577 176.117 -0.123 0.000 1.102 39 I CA 1.699 62.980 61.300 -0.031 0.000 1.385 39 I CB -0.229 37.754 38.000 -0.029 0.000 1.064 39 I HN 0.192 nan 8.210 nan 0.000 0.414 40 S N 0.061 115.648 115.700 -0.188 0.000 2.399 40 S HA -0.251 4.219 4.470 0.000 0.000 0.231 40 S C 1.649 176.079 174.600 -0.283 0.000 1.022 40 S CA 1.310 59.246 58.200 -0.440 0.000 0.983 40 S CB -0.870 62.054 63.200 -0.460 0.000 0.803 40 S HN 0.556 nan 8.310 nan 0.000 0.480 41 H N 1.924 121.017 119.070 0.038 0.000 2.547 41 H HA 0.234 4.790 4.556 0.000 0.000 0.266 41 H C 1.220 176.541 175.328 -0.012 0.000 0.988 41 H CA 0.680 56.749 56.048 0.036 0.000 1.147 41 H CB 0.014 29.797 29.762 0.036 0.000 1.365 41 H HN 0.658 nan 8.280 nan 0.000 0.589 45 P HA -0.043 nan 4.420 nan 0.000 0.220 45 P C 1.080 178.405 177.300 0.041 0.000 1.148 45 P CA 1.826 64.934 63.100 0.014 0.000 0.803 45 P CB -0.004 31.692 31.700 -0.007 0.000 0.782 46 E N 0.609 120.826 120.200 0.028 0.000 2.516 46 E HA -0.021 4.329 4.350 0.000 0.000 0.199 46 E C 0.870 177.492 176.600 0.037 0.000 1.069 46 E CA 0.301 56.719 56.400 0.029 0.000 0.876 46 E CB -0.730 28.979 29.700 0.015 0.000 0.843 46 E HN 0.303 nan 8.360 nan 0.000 0.530 47 E N -0.225 120.005 120.200 0.049 0.000 2.200 47 E HA 0.581 4.931 4.350 0.000 0.000 0.283 47 E C -0.176 176.480 176.600 0.094 0.000 1.015 47 E CA -0.119 56.308 56.400 0.046 0.000 0.819 47 E CB 0.948 30.654 29.700 0.011 0.000 1.081 47 E HN 0.709 nan 8.360 nan 0.000 0.397 48 A N 4.795 127.661 122.820 0.076 0.000 2.522 48 A HA 0.512 4.832 4.320 0.000 0.000 0.256 48 A C -0.442 177.232 177.584 0.151 0.000 1.086 48 A CA 0.195 52.287 52.037 0.091 0.000 0.763 48 A CB -0.502 18.525 19.000 0.044 0.000 1.024 48 A HN 0.802 nan 8.150 nan 0.000 0.502 49 F N 1.754 121.662 119.950 -0.070 0.000 2.690 49 F HA 0.318 4.845 4.527 0.000 0.000 0.311 49 F C -1.126 174.568 175.800 -0.177 0.000 1.111 49 F CA -0.915 56.968 58.000 -0.196 0.000 1.003 49 F CB 1.578 40.346 39.000 -0.387 0.000 1.283 49 F HN 0.504 nan 8.300 nan 0.000 0.442 50 D N 3.551 123.489 120.400 -0.769 0.000 2.517 50 D HA 0.184 4.824 4.640 0.000 0.000 0.220 50 D C 0.912 176.936 176.300 -0.459 0.000 1.158 50 D CA 0.436 54.159 54.000 -0.462 0.000 0.992 50 D CB 0.044 40.599 40.800 -0.408 0.000 1.058 50 D HN 0.616 nan 8.370 nan 0.000 0.516 51 H N 1.529 120.578 119.070 -0.035 0.000 2.353 51 H HA -0.059 4.497 4.556 0.000 0.000 0.300 51 H C 2.020 177.345 175.328 -0.006 0.000 1.090 51 H CA 1.886 58.011 56.048 0.127 0.000 1.327 51 H CB 0.313 30.191 29.762 0.194 0.000 1.383 51 H HN 0.475 nan 8.280 nan 0.000 0.508 52 A N 0.365 123.208 122.820 0.039 0.000 1.865 52 A HA -0.141 4.179 4.320 0.000 0.000 0.217 52 A C 2.692 179.849 177.584 -0.712 0.000 1.191 52 A CA 1.757 53.703 52.037 -0.152 0.000 0.623 52 A CB -1.287 17.737 19.000 0.041 0.000 0.826 52 A HN 0.517 nan 8.150 nan 0.000 0.444 53 G N -1.652 106.701 108.800 -0.746 0.000 2.402 53 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 53 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 53 G C 1.483 175.853 174.900 -0.884 0.000 1.162 53 G CA 1.076 45.574 45.100 -1.004 0.000 0.777 53 G HN 0.453 nan 8.290 nan 0.000 0.539 54 F N 1.990 121.490 119.950 -0.751 0.000 2.134 54 F HA -0.050 4.477 4.527 0.000 0.000 0.299 54 F C 2.244 177.870 175.800 -0.291 0.000 1.097 54 F CA 1.817 59.468 58.000 -0.582 0.000 1.264 54 F CB -0.010 38.751 39.000 -0.399 0.000 1.001 54 F HN 0.073 nan 8.300 nan 0.000 0.479 55 D N 0.366 120.705 120.400 -0.102 0.000 2.144 55 D HA -0.150 4.490 4.640 0.000 0.000 0.199 55 D C 2.371 178.655 176.300 -0.027 0.000 0.984 55 D CA 1.347 55.322 54.000 -0.040 0.000 0.834 55 D CB -0.627 40.280 40.800 0.180 0.000 0.955 55 D HN 0.389 nan 8.370 nan 0.000 0.465 56 A N 0.514 123.223 122.820 -0.185 0.000 1.902 56 A HA -0.168 4.152 4.320 0.000 0.000 0.217 56 A C 1.960 179.627 177.584 0.138 0.000 1.181 56 A CA 0.953 52.901 52.037 -0.148 0.000 0.623 56 A CB -0.806 17.790 19.000 -0.672 0.000 0.818 56 A HN 0.090 nan 8.150 nan 0.000 0.443 57 F N -0.024 119.793 119.950 -0.222 0.000 2.134 57 F HA -0.166 4.361 4.527 0.000 0.000 0.299 57 F C 2.761 178.444 175.800 -0.196 0.000 1.097 57 F CA 0.372 58.288 58.000 -0.140 0.000 1.264 57 F CB -1.427 37.417 39.000 -0.260 0.000 1.001 57 F HN 0.260 nan 8.300 nan 0.000 0.479 58 C N -0.948 118.250 119.300 -0.171 0.000 2.429 58 C HA -0.195 4.265 4.460 0.000 0.000 0.277 58 C C 2.663 177.575 174.990 -0.130 0.000 1.262 58 C CA 1.034 59.903 59.018 -0.248 0.000 1.733 58 C CB -1.576 25.919 27.740 -0.409 0.000 2.010 58 C HN 0.484 nan 8.230 nan 0.000 0.483 59 H N 0.649 119.716 119.070 -0.005 0.000 2.387 59 H HA -0.019 4.537 4.556 0.000 0.000 0.299 59 H C 2.352 177.725 175.328 0.075 0.000 1.090 59 H CA 1.628 57.700 56.048 0.039 0.000 1.332 59 H CB -0.129 29.659 29.762 0.043 0.000 1.386 59 H HN 0.492 nan 8.280 nan 0.000 0.516 60 A N 0.385 123.341 122.820 0.226 0.000 1.877 60 A HA -0.111 4.209 4.320 0.000 0.000 0.216 60 A C 2.677 180.332 177.584 0.117 0.000 1.186 60 A CA 1.543 53.701 52.037 0.201 0.000 0.620 60 A CB -1.235 17.905 19.000 0.234 0.000 0.822 60 A HN 0.506 nan 8.150 nan 0.000 0.443 61 G N -0.263 108.580 108.800 0.073 0.000 2.418 61 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 61 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 61 G C 1.491 176.423 174.900 0.054 0.000 1.158 61 G CA 1.255 46.384 45.100 0.048 0.000 0.771 61 G HN 0.485 nan 8.290 nan 0.000 0.545 62 L N 1.414 122.665 121.223 0.046 0.000 2.046 62 L HA 0.163 4.503 4.340 0.000 0.000 0.208 62 L C 3.028 179.932 176.870 0.058 0.000 1.077 62 L CA 2.099 56.968 54.840 0.047 0.000 0.747 62 L CB -0.789 41.294 42.059 0.039 0.000 0.896 62 L HN 0.234 nan 8.230 nan 0.000 0.432 63 A N -0.813 122.058 122.820 0.084 0.000 1.902 63 A HA -0.268 4.052 4.320 0.000 0.000 0.217 63 A C 2.334 179.935 177.584 0.028 0.000 1.181 63 A CA 1.758 53.838 52.037 0.071 0.000 0.623 63 A CB -0.732 18.328 19.000 0.099 0.000 0.818 63 A HN 0.631 nan 8.150 nan 0.000 0.443 64 E N -0.106 120.117 120.200 0.039 0.000 2.077 64 E HA -0.127 4.223 4.350 0.000 0.000 0.193 64 E C 2.121 178.656 176.600 -0.108 0.000 0.989 64 E CA 1.084 57.489 56.400 0.009 0.000 0.800 64 E CB -0.266 29.476 29.700 0.070 0.000 0.746 64 E HN 0.527 nan 8.360 nan 0.000 0.452 65 A N 1.054 123.850 122.820 -0.040 0.000 1.877 65 A HA -0.136 4.184 4.320 0.000 0.000 0.216 65 A C 2.219 179.695 177.584 -0.180 0.000 1.186 65 A CA 1.188 53.191 52.037 -0.057 0.000 0.620 65 A CB -0.688 18.374 19.000 0.104 0.000 0.822 65 A HN 0.316 nan 8.150 nan 0.000 0.443 66 L N -0.766 120.396 121.223 -0.101 0.000 2.131 66 L HA -0.177 4.163 4.340 0.000 0.000 0.210 66 L C 3.054 179.790 176.870 -0.223 0.000 1.092 66 L CA 0.927 55.694 54.840 -0.122 0.000 0.759 66 L CB -0.505 41.525 42.059 -0.048 0.000 0.903 66 L HN 0.445 nan 8.230 nan 0.000 0.435 67 A N 0.344 123.053 122.820 -0.186 0.000 1.898 67 A HA -0.109 4.211 4.320 0.000 0.000 0.216 67 A C 2.422 179.829 177.584 -0.296 0.000 1.181 67 A CA 1.633 53.575 52.037 -0.159 0.000 0.620 67 A CB -1.219 17.758 19.000 -0.039 0.000 0.819 67 A HN 0.425 nan 8.150 nan 0.000 0.442 68 G N -0.216 108.280 108.800 -0.507 0.000 2.422 68 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 68 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 68 G C 1.388 176.054 174.900 -0.390 0.000 1.146 68 G CA 1.027 45.659 45.100 -0.779 0.000 0.769 68 G HN 0.453 nan 8.290 nan 0.000 0.547 69 L N -0.791 120.244 121.223 -0.313 0.000 2.599 69 L HA 0.221 4.561 4.340 0.000 0.000 0.230 69 L C 1.236 177.935 176.870 -0.285 0.000 1.141 69 L CA -0.011 54.729 54.840 -0.166 0.000 0.877 69 L CB 0.014 42.015 42.059 -0.097 0.000 1.009 69 L HN 0.199 nan 8.230 nan 0.000 0.447 70 R N -0.864 119.318 120.500 -0.530 0.000 3.656 70 R HA -0.156 4.184 4.340 0.000 0.000 0.297 70 R C 0.511 176.220 176.300 -0.985 0.000 1.166 70 R CA 0.650 56.116 56.100 -1.057 0.000 0.799 70 R CB -2.402 27.593 30.300 -0.508 0.000 1.285 70 R HN 0.199 nan 8.270 nan 0.000 0.477 71 S N 0.335 115.650 115.700 -0.641 0.000 3.681 71 S HA 0.323 4.793 4.470 0.000 0.000 0.203 71 S C 0.961 175.412 174.600 -0.248 0.000 1.408 71 S CA -0.778 57.228 58.200 -0.323 0.000 0.942 71 S CB -0.041 63.060 63.200 -0.165 0.000 1.437 71 S HN 0.300 nan 8.310 nan 0.000 0.482 72 F N 1.285 121.231 119.950 -0.006 0.000 2.234 72 F HA 0.017 4.544 4.527 0.000 0.000 0.299 72 F C 2.282 178.090 175.800 0.014 0.000 1.087 72 F CA 0.602 58.596 58.000 -0.010 0.000 1.340 72 F CB -0.445 38.544 39.000 -0.017 0.000 1.031 72 F HN 0.412 nan 8.300 nan 0.000 0.500 73 D N 0.486 121.003 120.400 0.196 0.000 2.097 73 D HA -0.161 4.479 4.640 0.000 0.000 0.195 73 D C 1.974 178.390 176.300 0.194 0.000 0.989 73 D CA 1.429 55.535 54.000 0.177 0.000 0.827 73 D CB -0.109 40.771 40.800 0.133 0.000 0.966 73 D HN 0.337 nan 8.370 nan 0.000 0.456 74 E N -0.040 120.231 120.200 0.118 0.000 2.106 74 E HA -0.104 4.246 4.350 0.000 0.000 0.192 74 E C 2.089 178.762 176.600 0.121 0.000 0.984 74 E CA 0.836 57.301 56.400 0.107 0.000 0.806 74 E CB -0.080 29.648 29.700 0.047 0.000 0.750 74 E HN 0.287 nan 8.360 nan 0.000 0.458 75 A N 1.426 124.300 122.820 0.091 0.000 1.877 75 A HA -0.178 4.142 4.320 0.000 0.000 0.216 75 A C 2.181 179.817 177.584 0.086 0.000 1.186 75 A CA 1.063 53.149 52.037 0.081 0.000 0.620 75 A CB -0.568 18.476 19.000 0.074 0.000 0.822 75 A HN 0.227 nan 8.150 nan 0.000 0.443 76 L N -0.522 120.751 121.223 0.083 0.000 2.012 76 L HA -0.207 4.133 4.340 0.000 0.000 0.210 76 L C 2.347 179.178 176.870 -0.066 0.000 1.073 76 L CA 2.288 57.124 54.840 -0.007 0.000 0.748 76 L CB -0.889 41.142 42.059 -0.045 0.000 0.891 76 L HN 0.536 nan 8.230 nan 0.000 0.431 77 H N -1.726 117.360 119.070 0.027 0.000 2.389 77 H HA -0.090 4.466 4.556 0.000 0.000 0.299 77 H C 2.416 177.745 175.328 0.002 0.000 1.081 77 H CA 1.486 57.539 56.048 0.008 0.000 1.345 77 H CB -0.013 29.754 29.762 0.008 0.000 1.393 77 H HN 0.437 nan 8.280 nan 0.000 0.520 78 S N 0.209 115.997 115.700 0.146 0.000 2.368 78 S HA -0.076 4.394 4.470 0.000 0.000 0.224 78 S C 2.417 177.075 174.600 0.096 0.000 1.029 78 S CA 0.898 59.192 58.200 0.157 0.000 0.988 78 S CB -0.163 63.163 63.200 0.209 0.000 0.838 78 S HN 0.483 nan 8.310 nan 0.000 0.462 79 A N 1.503 124.373 122.820 0.084 0.000 1.902 79 A HA -0.114 4.206 4.320 0.000 0.000 0.217 79 A C 1.855 179.478 177.584 0.066 0.000 1.181 79 A CA 1.921 54.012 52.037 0.090 0.000 0.623 79 A CB -0.886 18.152 19.000 0.063 0.000 0.818 79 A HN 0.535 nan 8.150 nan 0.000 0.443 80 D N -0.143 120.259 120.400 0.003 0.000 2.144 80 D HA -0.121 4.519 4.640 0.000 0.000 0.199 80 D C 1.891 178.186 176.300 -0.008 0.000 0.984 80 D CA 1.318 55.313 54.000 -0.008 0.000 0.834 80 D CB -0.253 40.499 40.800 -0.079 0.000 0.955 80 D HN 0.497 nan 8.370 nan 0.000 0.465 81 K N 0.449 120.785 120.400 -0.106 0.000 2.097 81 K HA -0.013 4.307 4.320 0.000 0.000 0.205 81 K C 2.078 178.595 176.600 -0.139 0.000 1.050 81 K CA 0.987 57.127 56.287 -0.244 0.000 0.938 81 K CB 0.013 32.103 32.500 -0.684 0.000 0.718 81 K HN 0.027 nan 8.250 nan 0.000 0.442 82 A N 1.324 124.126 122.820 -0.030 0.000 1.897 82 A HA -0.080 4.240 4.320 0.000 0.000 0.215 82 A C 2.069 179.721 177.584 0.113 0.000 1.181 82 A CA 1.042 53.125 52.037 0.076 0.000 0.620 82 A CB -0.510 18.658 19.000 0.280 0.000 0.821 82 A HN 0.138 nan 8.150 nan 0.000 0.443 83 L N -1.427 119.920 121.223 0.207 0.000 2.201 83 L HA -0.166 4.174 4.340 0.000 0.000 0.212 83 L C 2.513 179.447 176.870 0.107 0.000 1.105 83 L CA 1.472 56.447 54.840 0.226 0.000 0.775 83 L CB -0.627 41.565 42.059 0.220 0.000 0.913 83 L HN 0.619 nan 8.230 nan 0.000 0.440 84 H N -0.914 118.157 119.070 0.002 0.000 2.387 84 H HA -0.274 4.282 4.556 0.000 0.000 0.299 84 H C 2.078 177.378 175.328 -0.047 0.000 1.099 84 H CA 2.050 58.087 56.048 -0.020 0.000 1.315 84 H CB -0.011 29.736 29.762 -0.025 0.000 1.380 84 H HN 0.358 nan 8.280 nan 0.000 0.513 85 Y N -0.529 119.659 120.300 -0.188 0.000 2.176 85 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 85 Y C 1.594 177.240 175.900 -0.423 0.000 1.122 85 Y CA 1.356 59.257 58.100 -0.331 0.000 1.128 85 Y CB -0.553 37.658 38.460 -0.416 0.000 1.005 85 Y HN 0.140 nan 8.280 nan 0.000 0.509 86 F N 0.924 120.658 119.950 -0.360 0.000 2.171 86 F HA -0.203 4.324 4.527 0.000 0.000 0.300 86 F C 2.044 177.222 175.800 -1.036 0.000 1.090 86 F CA 1.406 58.848 58.000 -0.930 0.000 1.293 86 F CB -0.938 37.239 39.000 -1.371 0.000 1.013 86 F HN 0.138 nan 8.300 nan 0.000 0.486 87 N N 0.115 118.603 118.700 -0.353 0.000 2.309 87 N HA -0.115 4.625 4.740 0.000 0.000 0.182 87 N C 2.243 177.634 175.510 -0.198 0.000 1.018 87 N CA 1.461 54.429 53.050 -0.136 0.000 0.876 87 N CB -0.485 38.004 38.487 0.003 0.000 0.972 87 N HN 0.377 nan 8.380 nan 0.000 0.434 88 R N 1.083 121.386 120.500 -0.328 0.000 2.055 88 R HA 0.239 4.579 4.340 0.000 0.000 0.221 88 R C 1.812 177.914 176.300 -0.331 0.000 1.154 88 R CA 1.013 56.931 56.100 -0.303 0.000 0.975 88 R CB -0.733 29.363 30.300 -0.340 0.000 0.869 88 R HN 0.209 nan 8.270 nan 0.000 0.437 89 R N 0.099 120.270 120.500 -0.549 0.000 2.577 89 R HA 0.244 4.584 4.340 0.000 0.000 0.344 89 R C 0.390 176.421 176.300 -0.449 0.000 1.037 89 R CA 0.159 55.958 56.100 -0.501 0.000 1.102 89 R CB 1.234 31.168 30.300 -0.610 0.000 1.313 89 R HN 0.461 nan 8.270 nan 0.000 0.561 90 G N 0.936 109.453 108.800 -0.471 0.000 2.444 90 G HA2 0.177 4.137 3.960 0.000 0.000 0.268 90 G HA3 0.177 4.137 3.960 0.000 0.000 0.268 90 G C -0.568 174.332 174.900 -0.000 0.000 1.203 90 G CA -0.279 44.624 45.100 -0.328 0.000 0.835 90 G HN 0.152 nan 8.290 nan 0.000 0.543 91 E N 1.572 121.893 120.200 0.201 0.000 2.235 91 E HA 0.132 4.482 4.350 0.000 0.000 0.252 91 E C 0.586 177.382 176.600 0.327 0.000 0.886 91 E CA -0.734 55.821 56.400 0.258 0.000 0.767 91 E CB 1.982 31.777 29.700 0.159 0.000 1.205 91 E HN 0.326 nan 8.360 nan 0.000 0.421 92 L N 3.570 125.007 121.223 0.356 0.000 2.083 92 L HA -0.112 4.228 4.340 0.000 0.000 0.209 92 L C 1.065 177.978 176.870 0.071 0.000 1.083 92 L CA 1.808 56.748 54.840 0.168 0.000 0.752 92 L CB -0.036 41.987 42.059 -0.059 0.000 0.899 92 L HN 0.421 nan 8.230 nan 0.000 0.433 93 N N -0.179 118.563 118.700 0.070 0.000 2.362 93 N HA 0.058 4.798 4.740 0.000 0.000 0.204 93 N C -0.140 175.402 175.510 0.053 0.000 1.166 93 N CA 0.180 53.255 53.050 0.041 0.000 0.831 93 N CB 0.198 38.703 38.487 0.029 0.000 1.008 93 N HN 0.594 nan 8.380 nan 0.000 0.472 94 Q N -0.485 119.363 119.800 0.080 0.000 2.306 94 Q HA 0.200 4.540 4.340 0.000 0.000 0.269 94 Q C 0.038 176.081 176.000 0.072 0.000 1.053 94 Q CA -0.753 55.101 55.803 0.084 0.000 0.879 94 Q CB 1.201 30.008 28.738 0.115 0.000 1.344 94 Q HN -0.108 nan 8.270 nan 0.000 0.464 95 D N 1.070 121.512 120.400 0.070 0.000 2.158 95 D HA -0.230 4.410 4.640 0.000 0.000 0.197 95 D C 1.485 177.789 176.300 0.007 0.000 0.995 95 D CA 1.475 55.499 54.000 0.040 0.000 0.846 95 D CB 0.137 40.971 40.800 0.057 0.000 0.941 95 D HN 0.606 nan 8.370 nan 0.000 0.456 96 E N -0.053 120.191 120.200 0.073 0.000 2.136 96 E HA -0.233 4.117 4.350 0.000 0.000 0.202 96 E C 2.161 178.746 176.600 -0.024 0.000 1.019 96 E CA 1.438 57.880 56.400 0.069 0.000 0.819 96 E CB -0.389 29.504 29.700 0.323 0.000 0.739 96 E HN 0.364 nan 8.360 nan 0.000 0.458 97 G N 0.778 109.606 108.800 0.046 0.000 2.450 97 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 97 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 97 G C 1.430 176.287 174.900 -0.072 0.000 1.130 97 G CA 0.983 46.108 45.100 0.042 0.000 0.760 97 G HN 0.244 nan 8.290 nan 0.000 0.557 98 K N -0.228 120.116 120.400 -0.093 0.000 2.097 98 K HA 0.085 4.405 4.320 0.000 0.000 0.206 98 K C 2.408 178.923 176.600 -0.142 0.000 1.049 98 K CA 0.699 56.921 56.287 -0.109 0.000 0.933 98 K CB -0.231 32.216 32.500 -0.089 0.000 0.717 98 K HN 0.295 nan 8.250 nan 0.000 0.442 99 L N -0.469 120.624 121.223 -0.217 0.000 2.217 99 L HA -0.121 4.219 4.340 0.000 0.000 0.211 99 L C 2.345 179.019 176.870 -0.327 0.000 1.107 99 L CA 0.414 55.115 54.840 -0.231 0.000 0.783 99 L CB -0.367 41.513 42.059 -0.298 0.000 0.919 99 L HN 0.373 nan 8.230 nan 0.000 0.442 100 W N 1.530 122.299 121.300 -0.886 0.000 2.354 100 W HA -0.180 4.480 4.660 0.000 0.000 0.315 100 W C 2.285 178.570 176.519 -0.389 0.000 1.206 100 W CA 1.359 58.088 57.345 -1.026 0.000 1.290 100 W CB -0.589 28.358 29.460 -0.856 0.000 1.152 100 W HN 0.018 nan 8.180 nan 0.000 0.489 101 I N 0.324 120.831 120.570 -0.104 0.000 2.208 101 I HA -0.375 3.795 4.170 0.000 0.000 0.245 101 I C 2.820 178.932 176.117 -0.009 0.000 1.097 101 I CA 1.868 63.095 61.300 -0.121 0.000 1.363 101 I CB -1.009 36.898 38.000 -0.154 0.000 1.051 101 I HN -0.057 nan 8.210 nan 0.000 0.413 102 S N 0.659 116.357 115.700 -0.002 0.000 2.359 102 S HA -0.232 4.238 4.470 0.000 0.000 0.224 102 S C 2.218 176.902 174.600 0.140 0.000 1.035 102 S CA 1.596 59.842 58.200 0.077 0.000 1.018 102 S CB -0.243 62.981 63.200 0.040 0.000 0.876 102 S HN 0.482 nan 8.310 nan 0.000 0.448 103 A N 0.621 123.521 122.820 0.133 0.000 1.933 103 A HA 0.013 4.333 4.320 0.000 0.000 0.218 103 A C 2.343 180.014 177.584 0.145 0.000 1.175 103 A CA 1.739 53.882 52.037 0.178 0.000 0.628 103 A CB -0.937 18.236 19.000 0.288 0.000 0.814 103 A HN 0.478 nan 8.150 nan 0.000 0.444 104 V N -1.526 118.474 119.914 0.143 0.000 2.358 104 V HA -0.249 3.871 4.120 0.000 0.000 0.246 104 V C 2.335 178.445 176.094 0.025 0.000 1.047 104 V CA 2.001 64.346 62.300 0.075 0.000 1.035 104 V CB -1.000 30.843 31.823 0.034 0.000 0.658 104 V HN 0.704 nan 8.190 nan 0.000 0.452 105 Y N 1.384 121.648 120.300 -0.060 0.000 2.163 105 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 105 Y C 2.768 178.624 175.900 -0.074 0.000 1.136 105 Y CA 1.717 59.774 58.100 -0.072 0.000 1.147 105 Y CB -0.413 38.044 38.460 -0.005 0.000 0.987 105 Y HN 0.197 nan 8.280 nan 0.000 0.509 106 S N 0.208 115.893 115.700 -0.026 0.000 2.370 106 S HA -0.237 4.233 4.470 0.000 0.000 0.226 106 S C 2.073 176.598 174.600 -0.124 0.000 1.033 106 S CA 1.536 59.685 58.200 -0.085 0.000 1.011 106 S CB -0.401 62.818 63.200 0.031 0.000 0.852 106 S HN 0.477 nan 8.310 nan 0.000 0.457 107 R N 1.161 121.599 120.500 -0.103 0.000 2.081 107 R HA -0.066 4.274 4.340 0.000 0.000 0.235 107 R C 2.359 178.508 176.300 -0.252 0.000 1.131 107 R CA 1.311 57.336 56.100 -0.125 0.000 0.960 107 R CB -0.466 29.788 30.300 -0.077 0.000 0.856 107 R HN 0.377 nan 8.270 nan 0.000 0.436 108 A N 1.002 123.568 122.820 -0.423 0.000 1.877 108 A HA -0.131 4.189 4.320 0.000 0.000 0.216 108 A C 2.185 179.374 177.584 -0.660 0.000 1.186 108 A CA 1.286 52.849 52.037 -0.790 0.000 0.620 108 A CB -0.590 17.509 19.000 -1.502 0.000 0.822 108 A HN 0.348 nan 8.150 nan 0.000 0.443 109 L N -0.844 120.075 121.223 -0.506 0.000 2.083 109 L HA -0.203 4.137 4.340 0.000 0.000 0.209 109 L C 3.092 179.789 176.870 -0.289 0.000 1.083 109 L CA 1.058 55.740 54.840 -0.263 0.000 0.752 109 L CB -0.594 41.331 42.059 -0.224 0.000 0.899 109 L HN 0.459 nan 8.230 nan 0.000 0.433 110 A N 0.241 122.958 122.820 -0.172 0.000 1.873 110 A HA -0.142 4.178 4.320 0.000 0.000 0.215 110 A C 2.247 179.686 177.584 -0.241 0.000 1.186 110 A CA 1.289 53.274 52.037 -0.087 0.000 0.616 110 A CB -0.700 18.331 19.000 0.051 0.000 0.823 110 A HN 0.325 nan 8.150 nan 0.000 0.442 111 L N -0.444 120.656 121.223 -0.205 0.000 2.042 111 L HA -0.211 4.129 4.340 0.000 0.000 0.210 111 L C 2.439 179.193 176.870 -0.194 0.000 1.076 111 L CA 1.695 56.432 54.840 -0.172 0.000 0.749 111 L CB -0.530 41.436 42.059 -0.156 0.000 0.893 111 L HN 0.411 nan 8.230 nan 0.000 0.432 112 D N 0.089 120.357 120.400 -0.221 0.000 2.117 112 D HA -0.137 4.503 4.640 0.000 0.000 0.198 112 D C 2.134 178.237 176.300 -0.329 0.000 0.982 112 D CA 1.445 55.345 54.000 -0.166 0.000 0.828 112 D CB -0.140 40.653 40.800 -0.011 0.000 0.967 112 D HN 0.209 nan 8.370 nan 0.000 0.464 113 G N 0.090 108.460 108.800 -0.716 0.000 2.448 113 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 113 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 113 G C 1.635 176.239 174.900 -0.492 0.000 1.127 113 G CA 0.323 44.739 45.100 -1.141 0.000 0.766 113 G HN 0.375 nan 8.290 nan 0.000 0.552 114 L N 0.256 121.294 121.223 -0.307 0.000 2.591 114 L HA 0.277 4.617 4.340 0.000 0.000 0.228 114 L C 1.947 178.776 176.870 -0.069 0.000 1.133 114 L CA 0.376 55.161 54.840 -0.092 0.000 0.880 114 L CB 0.069 42.103 42.059 -0.041 0.000 1.033 114 L HN 0.331 nan 8.230 nan 0.000 0.450 115 G N 0.946 109.687 108.800 -0.098 0.000 2.136 115 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 115 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 115 G C 0.421 175.294 174.900 -0.045 0.000 0.989 115 G CA -0.170 44.895 45.100 -0.058 0.000 0.682 115 G HN 0.426 nan 8.290 nan 0.000 0.522 116 R N 0.508 120.973 120.500 -0.058 0.000 4.017 116 R HA 0.422 4.762 4.340 0.000 0.000 0.272 116 R C 1.981 178.259 176.300 -0.037 0.000 1.516 116 R CA 0.245 56.319 56.100 -0.043 0.000 1.519 116 R CB 0.209 30.480 30.300 -0.048 0.000 1.422 116 R HN 0.253 nan 8.270 nan 0.000 0.719 117 G N 0.598 109.385 108.800 -0.022 0.000 2.432 117 G HA2 -0.290 3.671 3.960 0.000 0.000 0.219 117 G HA3 -0.290 3.671 3.960 0.000 0.000 0.219 117 G C 1.443 176.351 174.900 0.013 0.000 1.135 117 G CA 0.796 45.898 45.100 0.004 0.000 0.767 117 G HN 0.505 nan 8.290 nan 0.000 0.550 118 A N 0.886 123.707 122.820 0.001 0.000 1.978 118 A HA -0.034 4.286 4.320 0.000 0.000 0.220 118 A C 2.154 179.738 177.584 -0.000 0.000 1.170 118 A CA 1.889 53.928 52.037 0.003 0.000 0.636 118 A CB -0.259 18.740 19.000 -0.002 0.000 0.810 118 A HN 0.489 nan 8.150 nan 0.000 0.448 119 E N -0.289 119.903 120.200 -0.014 0.000 2.250 119 E HA 0.281 4.631 4.350 0.000 0.000 0.192 119 E C 1.200 177.773 176.600 -0.046 0.000 0.986 119 E CA 0.150 56.533 56.400 -0.028 0.000 0.849 119 E CB -0.107 29.569 29.700 -0.040 0.000 0.797 119 E HN 0.609 nan 8.360 nan 0.000 0.482 123 E N -0.015 120.155 120.200 -0.049 0.000 2.106 123 E HA -0.004 4.346 4.350 0.000 0.000 0.192 123 E C 1.653 178.189 176.600 -0.106 0.000 0.984 123 E CA 1.001 57.327 56.400 -0.122 0.000 0.806 123 E CB -0.289 29.270 29.700 -0.235 0.000 0.750 123 E HN 0.352 nan 8.360 nan 0.000 0.458 124 F N 1.589 121.541 119.950 0.003 0.000 2.171 124 F HA -0.122 4.405 4.527 0.000 0.000 0.300 124 F C 2.495 178.304 175.800 0.014 0.000 1.090 124 F CA 1.088 59.104 58.000 0.026 0.000 1.293 124 F CB -0.281 38.730 39.000 0.017 0.000 1.013 124 F HN -0.046 nan 8.300 nan 0.000 0.486 125 K N 0.508 121.013 120.400 0.174 0.000 2.057 125 K HA -0.242 4.078 4.320 0.000 0.000 0.207 125 K C 2.217 178.839 176.600 0.036 0.000 1.049 125 K CA 1.424 57.761 56.287 0.084 0.000 0.931 125 K CB -0.077 32.454 32.500 0.052 0.000 0.714 125 K HN -0.033 nan 8.250 nan 0.000 0.440 126 K N 0.577 120.985 120.400 0.013 0.000 2.097 126 K HA -0.084 4.236 4.320 0.000 0.000 0.206 126 K C 1.712 178.280 176.600 -0.054 0.000 1.049 126 K CA 1.232 57.498 56.287 -0.035 0.000 0.933 126 K CB -0.214 32.258 32.500 -0.047 0.000 0.717 126 K HN 0.008 nan 8.250 nan 0.000 0.442 127 V N -0.093 119.819 119.914 -0.003 0.000 2.295 127 V HA -0.235 3.885 4.120 0.000 0.000 0.246 127 V C 2.226 178.304 176.094 -0.027 0.000 1.049 127 V CA 1.792 64.091 62.300 -0.001 0.000 1.024 127 V CB -0.349 31.548 31.823 0.123 0.000 0.648 127 V HN 0.145 nan 8.190 nan 0.000 0.447 128 V N -0.731 119.189 119.914 0.009 0.000 2.343 128 V HA -0.177 3.943 4.120 0.000 0.000 0.247 128 V C 1.410 177.477 176.094 -0.045 0.000 1.051 128 V CA 1.229 63.520 62.300 -0.014 0.000 1.036 128 V CB -0.550 31.278 31.823 0.008 0.000 0.654 128 V HN 0.596 nan 8.190 nan 0.000 0.451 132 E N 1.777 121.932 120.200 -0.076 0.000 2.051 132 E HA -0.253 4.097 4.350 0.000 0.000 0.192 132 E C 1.653 178.214 176.600 -0.064 0.000 0.991 132 E CA 1.769 58.133 56.400 -0.061 0.000 0.799 132 E CB 0.060 29.728 29.700 -0.052 0.000 0.748 132 E HN 0.393 nan 8.360 nan 0.000 0.449 133 E N 1.141 121.292 120.200 -0.081 0.000 2.110 133 E HA -0.164 4.186 4.350 0.000 0.000 0.193 133 E C 0.906 177.460 176.600 -0.077 0.000 0.988 133 E CA 0.280 56.631 56.400 -0.081 0.000 0.804 133 E CB 0.118 29.753 29.700 -0.110 0.000 0.745 133 E HN -0.042 nan 8.360 nan 0.000 0.458 134 R N 0.806 121.251 120.500 -0.092 0.000 2.421 134 R HA 0.073 4.413 4.340 0.000 0.000 0.305 134 R C -0.703 175.567 176.300 -0.050 0.000 1.039 134 R CA 0.346 56.401 56.100 -0.076 0.000 1.003 134 R CB 0.475 30.719 30.300 -0.093 0.000 0.959 134 R HN -0.119 nan 8.270 nan 0.000 0.427 135 K N 2.650 123.030 120.400 -0.034 0.000 2.276 135 K HA 0.522 4.842 4.320 0.000 0.000 0.285 135 K C 0.186 176.774 176.600 -0.019 0.000 1.062 135 K CA 0.136 56.409 56.287 -0.023 0.000 0.918 135 K CB 1.102 33.594 32.500 -0.014 0.000 1.055 135 K HN 1.014 nan 8.250 nan 0.000 0.477 136 G N -0.282 108.506 108.800 -0.020 0.000 2.465 136 G HA2 0.472 4.432 3.960 0.000 0.000 0.681 136 G HA3 0.472 4.432 3.960 0.000 0.000 0.681 136 G C -0.238 174.648 174.900 -0.024 0.000 1.340 136 G CA 0.035 45.126 45.100 -0.016 0.000 0.884 136 G HN 1.454 nan 8.290 nan 0.000 0.650 137 E N -0.355 119.833 120.200 -0.020 0.000 2.465 137 E HA 0.529 4.879 4.350 0.000 0.000 0.260 137 E C 0.580 177.160 176.600 -0.033 0.000 0.980 137 E CA 0.789 57.175 56.400 -0.024 0.000 0.927 137 E CB 0.471 30.161 29.700 -0.017 0.000 0.934 137 E HN 1.387 nan 8.360 nan 0.000 0.459 138 T N 5.765 120.294 114.554 -0.043 0.000 3.150 138 T HA 0.436 4.786 4.350 0.000 0.000 0.383 138 T C -2.490 172.176 174.700 -0.057 0.000 1.313 138 T CA -0.937 61.129 62.100 -0.056 0.000 1.235 138 T CB 0.956 69.780 68.868 -0.073 0.000 1.088 138 T HN 0.405 nan 8.240 nan 0.000 0.556 139 P HA 0.239 nan 4.420 nan 0.000 0.264 139 P C 1.143 178.409 177.300 -0.056 0.000 1.183 139 P CA 0.979 64.055 63.100 -0.041 0.000 0.763 139 P CB 0.308 31.991 31.700 -0.028 0.000 0.807 140 G N 2.691 111.459 108.800 -0.053 0.000 2.148 140 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 140 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 140 G C 1.020 175.854 174.900 -0.111 0.000 0.981 140 G CA 0.631 45.689 45.100 -0.070 0.000 0.670 140 G HN 0.676 nan 8.290 nan 0.000 0.528 141 K N -0.010 120.331 120.400 -0.098 0.000 2.147 141 K HA -0.008 4.312 4.320 0.000 0.000 0.205 141 K C 1.816 178.358 176.600 -0.097 0.000 1.049 141 K CA 1.756 57.976 56.287 -0.111 0.000 0.936 141 K CB -0.164 32.285 32.500 -0.085 0.000 0.722 141 K HN 0.339 nan 8.250 nan 0.000 0.446 142 E N 1.258 121.417 120.200 -0.069 0.000 2.072 142 E HA -0.068 4.282 4.350 0.000 0.000 0.191 142 E C 1.131 177.700 176.600 -0.051 0.000 0.985 142 E CA 0.690 57.060 56.400 -0.051 0.000 0.801 142 E CB -0.105 29.574 29.700 -0.034 0.000 0.750 142 E HN 0.286 nan 8.360 nan 0.000 0.452 147 V N 1.980 121.903 119.914 0.014 0.000 2.295 147 V HA -0.215 3.905 4.120 0.000 0.000 0.246 147 V C 2.549 178.527 176.094 -0.192 0.000 1.049 147 V CA 2.370 64.666 62.300 -0.006 0.000 1.024 147 V CB -0.732 31.206 31.823 0.191 0.000 0.648 147 V HN 0.494 nan 8.190 nan 0.000 0.447 148 A N -0.294 122.476 122.820 -0.083 0.000 1.883 148 A HA -0.250 4.070 4.320 0.000 0.000 0.217 148 A C 2.165 179.599 177.584 -0.251 0.000 1.186 148 A CA 2.353 54.266 52.037 -0.208 0.000 0.624 148 A CB -0.599 18.502 19.000 0.169 0.000 0.822 148 A HN 0.456 nan 8.150 nan 0.000 0.444 149 I N -0.057 120.439 120.570 -0.122 0.000 2.353 149 I HA -0.151 4.019 4.170 0.000 0.000 0.248 149 I C 1.471 177.513 176.117 -0.125 0.000 1.119 149 I CA 1.567 62.809 61.300 -0.096 0.000 1.417 149 I CB -0.238 37.730 38.000 -0.052 0.000 1.078 149 I HN 0.251 nan 8.210 nan 0.000 0.421 150 D N 0.139 120.455 120.400 -0.140 0.000 2.117 150 D HA -0.117 4.523 4.640 0.000 0.000 0.198 150 D C 2.258 178.454 176.300 -0.173 0.000 0.982 150 D CA 0.820 54.743 54.000 -0.127 0.000 0.828 150 D CB -0.196 40.544 40.800 -0.100 0.000 0.967 150 D HN 0.177 nan 8.370 nan 0.000 0.464 151 R N 0.492 120.810 120.500 -0.303 0.000 2.075 151 R HA 0.042 4.382 4.340 0.000 0.000 0.232 151 R C 2.560 178.713 176.300 -0.245 0.000 1.126 151 R CA 0.265 56.153 56.100 -0.353 0.000 0.963 151 R CB -0.928 28.931 30.300 -0.736 0.000 0.858 151 R HN 0.318 nan 8.270 nan 0.000 0.435 152 I N 0.772 121.199 120.570 -0.240 0.000 2.264 152 I HA -0.287 3.883 4.170 0.000 0.000 0.248 152 I C 2.372 178.449 176.117 -0.067 0.000 1.111 152 I CA 1.469 62.711 61.300 -0.097 0.000 1.382 152 I CB -0.330 37.639 38.000 -0.053 0.000 1.060 152 I HN 0.103 nan 8.210 nan 0.000 0.418 153 A N -0.028 122.744 122.820 -0.079 0.000 1.898 153 A HA -0.192 4.128 4.320 0.000 0.000 0.214 153 A C 2.231 179.785 177.584 -0.050 0.000 1.183 153 A CA 1.132 53.136 52.037 -0.054 0.000 0.622 153 A CB -0.459 18.510 19.000 -0.052 0.000 0.824 153 A HN 0.407 nan 8.150 nan 0.000 0.444 154 Q N -0.331 119.431 119.800 -0.064 0.000 2.119 154 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 154 Q C 1.996 177.971 176.000 -0.041 0.000 0.972 154 Q CA 1.321 57.093 55.803 -0.052 0.000 0.847 154 Q CB -0.291 28.411 28.738 -0.061 0.000 0.903 154 Q HN 0.651 nan 8.270 nan 0.000 0.433 155 L N -0.433 120.764 121.223 -0.044 0.000 2.093 155 L HA -0.079 4.261 4.340 0.000 0.000 0.208 155 L C 2.304 179.165 176.870 -0.016 0.000 1.085 155 L CA 1.008 55.834 54.840 -0.023 0.000 0.755 155 L CB -0.562 41.492 42.059 -0.008 0.000 0.904 155 L HN 0.328 nan 8.230 nan 0.000 0.435 156 G N -0.477 108.312 108.800 -0.018 0.000 2.471 156 G HA2 0.119 4.079 3.960 0.000 0.000 0.219 156 G HA3 0.119 4.079 3.960 0.000 0.000 0.219 156 G C 0.649 175.541 174.900 -0.014 0.000 1.125 156 G CA 0.636 45.728 45.100 -0.013 0.000 0.775 156 G HN 0.411 nan 8.290 nan 0.000 0.548 157 A N 0.000 122.810 122.820 -0.017 0.000 2.254 157 A HA 0.000 4.320 4.320 0.000 0.000 0.244 157 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 157 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486