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 1ais_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVDMSKVKLR IENIVASVDL FAQLDLEKVL DLcPNSKYNP EEFPGIIcHL DATA SEQUENCE DDPKVALLIF SSGKLVVTGA KSVQDIERAV AKLAQKLKSI GVKFKRAPQI DATA SEQUENCE DVQNMVFSGD IGREFNLDVV ALTLPNCEYE PEQFPGVIYR VKEPKSVILL DATA SEQUENCE FSSGKIVCSG AKSEADAWEA VRKLLRELDK Y 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N 2.643 122.557 119.914 0.001 0.000 2.479 2 V HA 0.159 4.279 4.120 -0.000 0.000 0.281 2 V C -0.252 175.840 176.094 -0.003 0.000 1.031 2 V CA 0.271 62.564 62.300 -0.011 0.000 1.038 2 V CB 0.563 32.369 31.823 -0.029 0.000 0.981 2 V HN 0.754 nan 8.190 nan 0.000 0.478 3 D N 6.854 127.251 120.400 -0.006 0.000 2.348 3 D HA 0.143 4.783 4.640 -0.000 0.000 0.259 3 D C 0.546 176.839 176.300 -0.013 0.000 1.296 3 D CA -0.028 53.975 54.000 0.005 0.000 0.931 3 D CB 0.838 41.641 40.800 0.005 0.000 1.067 3 D HN 0.608 nan 8.370 nan 0.000 0.503 4 M N 2.101 121.706 119.600 0.008 0.000 2.356 4 M HA -0.026 4.454 4.480 -0.000 0.000 0.262 4 M C 1.765 178.120 176.300 0.092 0.000 1.097 4 M CA 0.061 55.335 55.300 -0.043 0.000 0.991 4 M CB -0.354 32.178 32.600 -0.115 0.000 1.450 4 M HN 0.359 nan 8.290 nan 0.000 0.495 5 S N 0.502 116.258 115.700 0.094 0.000 2.493 5 S HA -0.096 4.374 4.470 -0.000 0.000 0.243 5 S C 1.466 176.121 174.600 0.092 0.000 0.991 5 S CA 0.959 59.224 58.200 0.107 0.000 0.957 5 S CB -0.222 63.020 63.200 0.070 0.000 0.756 5 S HN 0.527 nan 8.310 nan 0.000 0.521 6 K N 0.392 120.830 120.400 0.064 0.000 2.402 6 K HA 0.354 4.674 4.320 -0.000 0.000 0.204 6 K C -0.029 176.605 176.600 0.056 0.000 1.056 6 K CA -0.101 56.219 56.287 0.055 0.000 1.069 6 K CB 1.113 33.631 32.500 0.031 0.000 0.888 6 K HN 0.292 nan 8.250 nan 0.000 0.546 7 V N 2.242 122.182 119.914 0.043 0.000 2.614 7 V HA 0.162 4.282 4.120 -0.000 0.000 0.291 7 V C -0.575 175.600 176.094 0.135 0.000 1.049 7 V CA 0.175 62.476 62.300 0.003 0.000 1.038 7 V CB 0.905 32.580 31.823 -0.246 0.000 0.980 7 V HN 0.021 nan 8.190 nan 0.000 0.481 8 K N 6.759 127.229 120.400 0.116 0.000 2.541 8 K HA 0.511 4.831 4.320 -0.000 0.000 0.250 8 K C -1.551 175.151 176.600 0.170 0.000 0.950 8 K CA -0.415 55.974 56.287 0.171 0.000 0.805 8 K CB 1.622 34.197 32.500 0.125 0.000 1.166 8 K HN 0.751 nan 8.250 nan 0.000 0.430 9 L N 2.864 124.233 121.223 0.243 0.000 2.342 9 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 9 L C -0.024 177.034 176.870 0.313 0.000 1.008 9 L CA -1.005 53.995 54.840 0.267 0.000 0.818 9 L CB 2.262 44.471 42.059 0.251 0.000 1.296 9 L HN 0.426 nan 8.230 nan 0.000 0.427 10 R N 2.660 123.363 120.500 0.337 0.000 2.532 10 R HA 0.529 4.869 4.340 -0.000 0.000 0.297 10 R C -1.083 175.321 176.300 0.174 0.000 0.984 10 R CA -0.665 55.576 56.100 0.235 0.000 0.884 10 R CB 1.625 32.007 30.300 0.137 0.000 1.182 10 R HN 0.574 nan 8.270 nan 0.000 0.442 11 I N 4.422 124.999 120.570 0.011 0.000 2.533 11 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 11 I C 0.920 176.937 176.117 -0.168 0.000 1.109 11 I CA 0.336 61.446 61.300 -0.317 0.000 1.412 11 I CB 1.020 38.849 38.000 -0.286 0.000 1.396 11 I HN 0.674 nan 8.210 nan 0.000 0.543 12 E N 3.803 123.888 120.200 -0.192 0.000 2.364 12 E HA 0.138 4.488 4.350 -0.000 0.000 0.203 12 E C -0.226 176.321 176.600 -0.088 0.000 0.888 12 E CA 0.252 56.600 56.400 -0.086 0.000 0.989 12 E CB 0.413 30.095 29.700 -0.031 0.000 0.985 12 E HN 0.602 nan 8.360 nan 0.000 0.499 13 N N 0.038 118.657 118.700 -0.135 0.000 2.446 13 N HA 0.317 5.057 4.740 -0.000 0.000 0.272 13 N C -1.849 173.590 175.510 -0.119 0.000 1.127 13 N CA -0.323 52.671 53.050 -0.093 0.000 0.896 13 N CB 1.421 39.878 38.487 -0.050 0.000 1.658 13 N HN -0.174 nan 8.380 nan 0.000 0.483 14 I N 2.072 122.593 120.570 -0.081 0.000 2.466 14 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 14 I C -0.710 175.388 176.117 -0.032 0.000 1.026 14 I CA -1.093 60.167 61.300 -0.066 0.000 1.078 14 I CB 2.119 40.081 38.000 -0.063 0.000 1.249 14 I HN 0.165 nan 8.210 nan 0.000 0.429 15 V N 5.088 124.993 119.914 -0.016 0.000 2.417 15 V HA 0.790 4.910 4.120 -0.000 0.000 0.291 15 V C 0.078 176.176 176.094 0.007 0.000 1.024 15 V CA -0.410 61.890 62.300 -0.000 0.000 0.861 15 V CB 1.466 33.293 31.823 0.008 0.000 0.985 15 V HN 0.836 nan 8.190 nan 0.000 0.436 16 A N 3.597 126.422 122.820 0.009 0.000 2.414 16 A HA 0.885 5.205 4.320 -0.000 0.000 0.306 16 A C -0.105 177.489 177.584 0.018 0.000 1.054 16 A CA -0.508 51.535 52.037 0.010 0.000 0.724 16 A CB 1.888 20.890 19.000 0.003 0.000 1.267 16 A HN 0.979 nan 8.150 nan 0.000 0.418 17 S N 0.567 116.274 115.700 0.012 0.000 2.565 17 S HA 0.805 5.275 4.470 -0.000 0.000 0.290 17 S C -0.440 174.155 174.600 -0.008 0.000 1.150 17 S CA -0.538 57.669 58.200 0.011 0.000 1.058 17 S CB 1.312 64.510 63.200 -0.004 0.000 1.032 17 S HN 1.049 nan 8.310 nan 0.000 0.510 18 V N 1.604 121.507 119.914 -0.017 0.000 2.925 18 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 18 V C -1.246 174.779 176.094 -0.116 0.000 1.104 18 V CA -0.758 61.510 62.300 -0.054 0.000 0.954 18 V CB 2.184 33.982 31.823 -0.042 0.000 1.022 18 V HN 1.000 nan 8.190 nan 0.000 0.427 19 D N 2.133 122.399 120.400 -0.224 0.000 2.481 19 D HA 0.430 5.070 4.640 -0.000 0.000 0.246 19 D C 0.042 176.033 176.300 -0.516 0.000 1.109 19 D CA -0.379 53.340 54.000 -0.469 0.000 0.845 19 D CB 2.109 42.435 40.800 -0.791 0.000 1.160 19 D HN 0.261 nan 8.370 nan 0.000 0.534 20 L N 3.539 124.585 121.223 -0.295 0.000 2.509 20 L HA 0.279 4.619 4.340 -0.000 0.000 0.222 20 L C 0.373 177.360 176.870 0.195 0.000 1.123 20 L CA 0.295 55.091 54.840 -0.073 0.000 0.856 20 L CB -0.909 41.184 42.059 0.055 0.000 0.985 20 L HN 0.474 nan 8.230 nan 0.000 0.456 21 F N -0.721 119.313 119.950 0.140 0.000 2.905 21 F HA -0.106 4.421 4.527 0.000 0.000 0.291 21 F C 0.402 176.309 175.800 0.179 0.000 1.002 21 F CA 0.469 58.552 58.000 0.138 0.000 0.978 21 F CB -2.175 36.893 39.000 0.114 0.000 1.036 21 F HN 0.141 nan 8.300 nan 0.000 0.820 22 A N 0.347 123.315 122.820 0.247 0.000 2.594 22 A HA 0.637 4.957 4.320 -0.000 0.000 0.296 22 A C -0.738 176.891 177.584 0.076 0.000 1.056 22 A CA -0.779 51.343 52.037 0.142 0.000 0.693 22 A CB 1.299 20.357 19.000 0.097 0.000 1.278 22 A HN 0.361 nan 8.150 nan 0.000 0.408 23 Q N 1.371 121.189 119.800 0.029 0.000 2.293 23 Q HA 0.648 4.988 4.340 -0.000 0.000 0.251 23 Q C -1.435 174.565 176.000 -0.001 0.000 0.930 23 Q CA -0.234 55.579 55.803 0.017 0.000 0.893 23 Q CB 0.617 29.359 28.738 0.006 0.000 1.215 23 Q HN 0.678 nan 8.270 nan 0.000 0.425 24 L N 2.947 124.172 121.223 0.003 0.000 2.346 24 L HA 0.368 4.708 4.340 -0.000 0.000 0.276 24 L C -0.538 176.312 176.870 -0.033 0.000 1.006 24 L CA -0.893 53.937 54.840 -0.017 0.000 0.817 24 L CB 1.878 43.931 42.059 -0.011 0.000 1.272 24 L HN 0.702 nan 8.230 nan 0.000 0.421 25 D N 3.079 123.450 120.400 -0.049 0.000 2.485 25 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 25 D C 0.865 177.106 176.300 -0.098 0.000 1.112 25 D CA -0.471 53.497 54.000 -0.054 0.000 0.911 25 D CB 1.260 42.035 40.800 -0.043 0.000 1.019 25 D HN 0.285 nan 8.370 nan 0.000 0.516 26 L N 3.119 124.253 121.223 -0.148 0.000 2.137 26 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 26 L C 2.241 178.922 176.870 -0.316 0.000 1.085 26 L CA 1.440 56.090 54.840 -0.316 0.000 0.760 26 L CB -0.591 41.138 42.059 -0.549 0.000 0.893 26 L HN 0.444 nan 8.230 nan 0.000 0.434 27 E N -0.199 119.903 120.200 -0.163 0.000 2.153 27 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 27 E C 2.075 178.631 176.600 -0.074 0.000 0.988 27 E CA 0.969 57.321 56.400 -0.080 0.000 0.811 27 E CB -0.129 29.570 29.700 -0.002 0.000 0.746 27 E HN 0.541 nan 8.360 nan 0.000 0.466 28 K N 0.316 120.671 120.400 -0.075 0.000 2.314 28 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 28 K C 1.979 178.540 176.600 -0.066 0.000 1.045 28 K CA 0.187 56.440 56.287 -0.056 0.000 0.988 28 K CB 0.421 32.894 32.500 -0.045 0.000 0.783 28 K HN -0.085 nan 8.250 nan 0.000 0.484 29 V N 1.537 121.391 119.914 -0.100 0.000 3.129 29 V HA -0.103 4.017 4.120 -0.000 0.000 0.259 29 V C 1.898 177.935 176.094 -0.096 0.000 1.116 29 V CA 1.007 63.249 62.300 -0.096 0.000 1.127 29 V CB -0.317 31.430 31.823 -0.126 0.000 0.742 29 V HN 0.284 nan 8.190 nan 0.000 0.474 30 L N 0.085 121.242 121.223 -0.110 0.000 2.131 30 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 30 L C 2.092 178.940 176.870 -0.036 0.000 1.092 30 L CA 1.557 56.351 54.840 -0.077 0.000 0.759 30 L CB -0.518 41.503 42.059 -0.063 0.000 0.903 30 L HN 0.380 nan 8.230 nan 0.000 0.435 31 D N -0.573 119.809 120.400 -0.030 0.000 2.224 31 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 31 D C 2.037 178.329 176.300 -0.013 0.000 0.965 31 D CA 0.638 54.628 54.000 -0.015 0.000 0.852 31 D CB 0.032 40.824 40.800 -0.014 0.000 0.947 31 D HN 0.077 nan 8.370 nan 0.000 0.494 32 L N -0.068 121.144 121.223 -0.019 0.000 2.109 32 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 32 L C 0.830 177.695 176.870 -0.009 0.000 1.086 32 L CA 0.491 55.324 54.840 -0.012 0.000 0.760 32 L CB -0.386 41.664 42.059 -0.015 0.000 0.910 32 L HN 0.146 nan 8.230 nan 0.000 0.437 33 c N 1.873 120.464 118.600 -0.015 0.000 2.239 33 c HA 0.473 5.043 4.570 -0.000 0.000 0.323 33 c C -2.148 171.947 174.090 0.008 0.000 1.205 33 c CA -2.018 54.308 56.329 -0.004 0.000 1.584 33 c CB 0.017 42.518 42.510 -0.014 0.000 2.201 33 c HN 0.096 nan 8.230 nan 0.000 0.475 34 P HA 0.245 nan 4.420 nan 0.000 0.268 34 P C 0.289 177.606 177.300 0.028 0.000 1.204 34 P CA 0.850 63.960 63.100 0.017 0.000 0.768 34 P CB 0.366 32.075 31.700 0.015 0.000 0.842 35 N N -0.928 117.788 118.700 0.027 0.000 2.965 35 N HA -0.171 4.569 4.740 -0.000 0.000 0.232 35 N C -0.433 175.112 175.510 0.058 0.000 0.913 35 N CA 1.178 54.249 53.050 0.034 0.000 0.981 35 N CB -1.385 37.119 38.487 0.027 0.000 1.077 35 N HN 0.546 nan 8.380 nan 0.000 0.589 36 S N 0.725 116.460 115.700 0.058 0.000 2.558 36 S HA 0.155 4.625 4.470 -0.000 0.000 0.291 36 S C 0.091 174.744 174.600 0.089 0.000 1.306 36 S CA -0.077 58.166 58.200 0.071 0.000 1.056 36 S CB 0.930 64.148 63.200 0.030 0.000 0.836 36 S HN 0.244 nan 8.310 nan 0.000 0.504 37 K N 1.564 122.034 120.400 0.117 0.000 2.221 37 K HA 0.464 4.784 4.320 -0.000 0.000 0.258 37 K C -1.608 175.121 176.600 0.215 0.000 0.944 37 K CA -0.747 55.621 56.287 0.135 0.000 0.823 37 K CB 1.361 33.929 32.500 0.112 0.000 1.113 37 K HN 0.772 nan 8.250 nan 0.000 0.431 38 Y N 1.866 122.189 120.300 0.039 0.000 2.298 38 Y HA 0.292 4.842 4.550 -0.000 0.000 0.322 38 Y C -1.731 174.195 175.900 0.043 0.000 1.138 38 Y CA -0.966 57.157 58.100 0.038 0.000 1.127 38 Y CB 1.484 39.950 38.460 0.009 0.000 1.178 38 Y HN 0.697 nan 8.280 nan 0.000 0.428 39 N N 9.052 127.599 118.700 -0.254 0.000 2.716 39 N HA 0.193 4.933 4.740 -0.000 0.000 0.253 39 N C -2.484 172.803 175.510 -0.372 0.000 1.170 39 N CA -1.295 51.588 53.050 -0.278 0.000 0.807 39 N CB 2.094 40.535 38.487 -0.077 0.000 1.183 39 N HN 0.455 nan 8.380 nan 0.000 0.524 40 P HA -0.146 nan 4.420 nan 0.000 0.223 40 P C 0.766 177.961 177.300 -0.175 0.000 1.144 40 P CA 1.208 64.034 63.100 -0.457 0.000 0.783 40 P CB 0.720 32.133 31.700 -0.478 0.000 0.771 41 E N 1.002 121.120 120.200 -0.136 0.000 2.028 41 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 41 E C 2.088 178.683 176.600 -0.008 0.000 0.984 41 E CA 1.380 57.746 56.400 -0.057 0.000 0.800 41 E CB -0.496 29.175 29.700 -0.048 0.000 0.758 41 E HN 0.628 nan 8.360 nan 0.000 0.448 42 E N -0.823 119.386 120.200 0.015 0.000 2.230 42 E HA -0.006 4.345 4.350 -0.000 0.000 0.192 42 E C 0.131 176.861 176.600 0.215 0.000 0.987 42 E CA 0.281 56.730 56.400 0.082 0.000 0.841 42 E CB 0.170 29.909 29.700 0.064 0.000 0.783 42 E HN 0.046 nan 8.360 nan 0.000 0.481 43 F N 1.091 121.034 119.950 -0.012 0.000 2.623 43 F HA 0.252 4.779 4.527 0.000 0.000 0.323 43 F C -2.450 173.393 175.800 0.072 0.000 1.158 43 F CA -2.589 55.441 58.000 0.050 0.000 1.030 43 F CB 2.091 41.131 39.000 0.066 0.000 1.280 43 F HN -0.269 nan 8.300 nan 0.000 0.474 44 P HA 0.083 nan 4.420 nan 0.000 0.228 44 P C 0.368 177.643 177.300 -0.042 0.000 1.151 44 P CA 0.874 63.872 63.100 -0.169 0.000 0.770 44 P CB 0.342 31.973 31.700 -0.114 0.000 0.786 45 G N -0.285 108.315 108.800 -0.333 0.000 2.511 45 G HA2 0.572 4.532 3.960 -0.000 0.000 0.318 45 G HA3 0.572 4.532 3.960 -0.000 0.000 0.318 45 G C -0.703 174.219 174.900 0.036 0.000 1.210 45 G CA -0.845 44.030 45.100 -0.375 0.000 0.969 45 G HN -0.040 nan 8.290 nan 0.000 0.484 46 I N 0.946 121.437 120.570 -0.132 0.000 2.529 46 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 46 I C -0.107 176.003 176.117 -0.013 0.000 1.082 46 I CA -0.311 60.975 61.300 -0.024 0.000 1.406 46 I CB 1.121 38.998 38.000 -0.205 0.000 1.405 46 I HN 0.058 nan 8.210 nan 0.000 0.548 47 I N 6.172 126.786 120.570 0.074 0.000 2.306 47 I HA 0.165 4.335 4.170 -0.000 0.000 0.288 47 I C -0.069 176.050 176.117 0.003 0.000 1.036 47 I CA -0.122 61.197 61.300 0.031 0.000 1.221 47 I CB 0.768 38.822 38.000 0.090 0.000 1.385 47 I HN 0.563 nan 8.210 nan 0.000 0.472 48 c N 7.363 125.908 118.600 -0.092 0.000 2.411 48 c HA 0.592 5.162 4.570 -0.000 0.000 0.330 48 c C -0.216 173.761 174.090 -0.188 0.000 1.224 48 c CA -0.266 56.024 56.329 -0.065 0.000 1.770 48 c CB 0.500 42.970 42.510 -0.067 0.000 2.297 48 c HN 0.770 nan 8.230 nan 0.000 0.507 49 H N 4.208 123.274 119.070 -0.007 0.000 2.708 49 H HA 0.582 5.138 4.556 -0.000 0.000 0.320 49 H C -0.547 174.777 175.328 -0.006 0.000 0.991 49 H CA -0.339 55.706 56.048 -0.005 0.000 1.243 49 H CB 1.011 30.771 29.762 -0.004 0.000 1.446 49 H HN 0.500 nan 8.280 nan 0.000 0.502 50 L N 2.366 123.625 121.223 0.060 0.000 2.375 50 L HA 0.129 4.469 4.340 -0.000 0.000 0.271 50 L C 1.036 177.937 176.870 0.051 0.000 1.107 50 L CA 0.321 55.184 54.840 0.040 0.000 0.806 50 L CB 1.046 43.110 42.059 0.009 0.000 1.146 50 L HN 0.716 nan 8.230 nan 0.000 0.447 51 D N -0.115 120.306 120.400 0.035 0.000 2.290 51 D HA -0.082 4.558 4.640 -0.000 0.000 0.224 51 D C 1.095 177.406 176.300 0.018 0.000 0.967 51 D CA 0.619 54.635 54.000 0.028 0.000 0.893 51 D CB 0.212 41.024 40.800 0.020 0.000 1.037 51 D HN 0.624 nan 8.370 nan 0.000 0.477 52 D N 0.838 121.245 120.400 0.013 0.000 2.003 52 D HA -0.046 4.594 4.640 -0.000 0.000 0.251 52 D C -1.878 174.426 176.300 0.007 0.000 1.063 52 D CA 0.402 54.406 54.000 0.008 0.000 0.968 52 D CB -1.198 39.605 40.800 0.005 0.000 1.349 52 D HN 0.006 nan 8.370 nan 0.000 0.514 53 P HA 0.096 nan 4.420 nan 0.000 0.269 53 P C -0.771 176.533 177.300 0.006 0.000 1.252 53 P CA 0.186 63.286 63.100 0.001 0.000 0.780 53 P CB 0.170 31.867 31.700 -0.005 0.000 0.829 54 K N 4.506 124.913 120.400 0.012 0.000 2.166 54 K HA 0.233 4.553 4.320 -0.000 0.000 0.273 54 K C -0.307 176.306 176.600 0.022 0.000 1.095 54 K CA -0.120 56.182 56.287 0.025 0.000 0.985 54 K CB -0.466 32.050 32.500 0.026 0.000 1.172 54 K HN 0.349 nan 8.250 nan 0.000 0.401 55 V N -0.220 119.703 119.914 0.015 0.000 3.114 55 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 55 V C -0.902 175.159 176.094 -0.055 0.000 1.168 55 V CA -1.253 61.041 62.300 -0.011 0.000 1.015 55 V CB 1.634 33.444 31.823 -0.022 0.000 1.050 55 V HN 0.548 nan 8.190 nan 0.000 0.433 56 A N 2.902 125.653 122.820 -0.116 0.000 2.312 56 A HA 0.937 5.257 4.320 -0.000 0.000 0.326 56 A C -0.728 176.751 177.584 -0.175 0.000 1.172 56 A CA -0.708 51.152 52.037 -0.296 0.000 0.821 56 A CB 0.854 19.640 19.000 -0.358 0.000 1.166 56 A HN 1.043 nan 8.150 nan 0.000 0.493 57 L N 2.402 123.513 121.223 -0.187 0.000 2.381 57 L HA 0.458 4.798 4.340 -0.000 0.000 0.274 57 L C -0.982 175.818 176.870 -0.116 0.000 0.988 57 L CA -0.262 54.513 54.840 -0.108 0.000 0.824 57 L CB 1.768 43.772 42.059 -0.092 0.000 1.263 57 L HN 0.571 nan 8.230 nan 0.000 0.410 58 L N 4.977 126.155 121.223 -0.075 0.000 2.280 58 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 58 L C -0.544 176.076 176.870 -0.417 0.000 1.023 58 L CA -0.399 54.353 54.840 -0.148 0.000 0.819 58 L CB 1.393 43.533 42.059 0.135 0.000 1.212 58 L HN 0.492 nan 8.230 nan 0.000 0.420 59 I N 3.208 123.435 120.570 -0.572 0.000 2.339 59 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 59 I C -0.621 175.035 176.117 -0.767 0.000 0.994 59 I CA -0.285 60.712 61.300 -0.506 0.000 1.191 59 I CB 1.146 38.989 38.000 -0.261 0.000 1.343 59 I HN 0.317 nan 8.210 nan 0.000 0.458 60 F N 2.565 122.484 119.950 -0.051 0.000 2.507 60 F HA 0.246 4.773 4.527 -0.000 0.000 0.327 60 F C 1.611 177.377 175.800 -0.057 0.000 1.068 60 F CA -0.721 57.239 58.000 -0.067 0.000 0.965 60 F CB 1.730 40.682 39.000 -0.080 0.000 1.192 60 F HN 0.532 nan 8.300 nan 0.000 0.476 61 S N -0.861 114.903 115.700 0.108 0.000 2.465 61 S HA -0.178 4.292 4.470 -0.000 0.000 0.241 61 S C 1.540 176.174 174.600 0.056 0.000 1.000 61 S CA 1.124 59.354 58.200 0.050 0.000 0.964 61 S CB -0.861 62.366 63.200 0.045 0.000 0.763 61 S HN 0.662 nan 8.310 nan 0.000 0.512 62 S N 0.178 115.928 115.700 0.083 0.000 2.603 62 S HA 0.448 4.918 4.470 -0.000 0.000 0.220 62 S C 1.589 176.212 174.600 0.038 0.000 0.967 62 S CA 0.313 58.540 58.200 0.046 0.000 0.920 62 S CB -0.621 62.590 63.200 0.019 0.000 0.773 62 S HN 1.411 nan 8.310 nan 0.000 0.529 63 G N 0.970 109.806 108.800 0.060 0.000 2.159 63 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 63 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 63 G C -0.060 174.850 174.900 0.016 0.000 0.977 63 G CA 0.222 45.352 45.100 0.050 0.000 0.652 63 G HN 0.568 nan 8.290 nan 0.000 0.531 64 K N -0.086 120.350 120.400 0.060 0.000 2.110 64 K HA 0.778 5.098 4.320 -0.000 0.000 0.263 64 K C 0.248 176.996 176.600 0.246 0.000 0.975 64 K CA -0.384 55.941 56.287 0.063 0.000 0.895 64 K CB 1.326 33.827 32.500 0.001 0.000 1.060 64 K HN 0.310 nan 8.250 nan 0.000 0.448 65 L N -0.091 121.238 121.223 0.176 0.000 2.409 65 L HA 0.645 4.985 4.340 -0.000 0.000 0.255 65 L C -0.891 176.094 176.870 0.192 0.000 1.027 65 L CA -1.396 53.563 54.840 0.198 0.000 0.834 65 L CB 1.779 43.866 42.059 0.045 0.000 1.426 65 L HN 0.176 nan 8.230 nan 0.000 0.411 66 V N 1.359 121.398 119.914 0.209 0.000 2.588 66 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 66 V C -0.513 175.622 176.094 0.068 0.000 1.042 66 V CA -0.612 61.778 62.300 0.149 0.000 0.877 66 V CB 2.392 34.346 31.823 0.219 0.000 0.996 66 V HN 0.465 nan 8.190 nan 0.000 0.425 67 V N 4.220 124.153 119.914 0.031 0.000 2.409 67 V HA 0.707 4.827 4.120 -0.000 0.000 0.291 67 V C 0.149 176.241 176.094 -0.003 0.000 1.020 67 V CA -0.272 62.028 62.300 -0.001 0.000 0.848 67 V CB 1.919 33.736 31.823 -0.010 0.000 0.990 67 V HN 1.050 nan 8.190 nan 0.000 0.430 68 T N 0.602 115.145 114.554 -0.018 0.000 2.916 68 T HA 0.759 5.109 4.350 -0.000 0.000 0.292 68 T C 0.844 175.531 174.700 -0.023 0.000 1.064 68 T CA -0.059 62.031 62.100 -0.017 0.000 1.011 68 T CB 1.841 70.701 68.868 -0.013 0.000 1.152 68 T HN 1.421 nan 8.240 nan 0.000 0.510 69 G N 0.151 108.941 108.800 -0.017 0.000 2.195 69 G HA2 0.014 3.974 3.960 -0.000 0.000 0.246 69 G HA3 0.014 3.974 3.960 -0.000 0.000 0.246 69 G C 0.367 175.257 174.900 -0.016 0.000 0.984 69 G CA -0.033 45.061 45.100 -0.010 0.000 0.633 69 G HN 1.474 nan 8.290 nan 0.000 0.525 70 A N 0.252 123.058 122.820 -0.023 0.000 2.488 70 A HA 0.598 4.918 4.320 -0.000 0.000 0.249 70 A C 1.303 178.863 177.584 -0.039 0.000 1.083 70 A CA 0.891 52.912 52.037 -0.026 0.000 0.768 70 A CB 0.367 19.352 19.000 -0.025 0.000 1.017 70 A HN 0.191 nan 8.150 nan 0.000 0.496 71 K N 0.749 121.128 120.400 -0.034 0.000 2.367 71 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 71 K C 0.341 176.915 176.600 -0.044 0.000 1.027 71 K CA 1.009 57.270 56.287 -0.044 0.000 1.075 71 K CB 0.120 32.603 32.500 -0.028 0.000 0.845 71 K HN 0.891 nan 8.250 nan 0.000 0.529 72 S N -2.110 113.571 115.700 -0.032 0.000 2.625 72 S HA 0.276 4.746 4.470 -0.000 0.000 0.271 72 S C 0.904 175.493 174.600 -0.017 0.000 1.161 72 S CA -0.841 57.345 58.200 -0.023 0.000 0.820 72 S CB 1.459 64.651 63.200 -0.012 0.000 1.137 72 S HN -0.235 nan 8.310 nan 0.000 0.470 73 V N 1.482 121.391 119.914 -0.009 0.000 2.515 73 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 73 V C 2.834 178.924 176.094 -0.007 0.000 1.058 73 V CA 1.913 64.210 62.300 -0.006 0.000 1.064 73 V CB -0.781 31.043 31.823 0.002 0.000 0.675 73 V HN 0.900 nan 8.190 nan 0.000 0.461 74 Q N -0.329 119.467 119.800 -0.006 0.000 2.170 74 Q HA -0.238 4.102 4.340 -0.000 0.000 0.203 74 Q C 1.973 177.968 176.000 -0.009 0.000 0.976 74 Q CA 1.637 57.436 55.803 -0.006 0.000 0.858 74 Q CB -0.207 28.528 28.738 -0.004 0.000 0.907 74 Q HN 0.617 nan 8.270 nan 0.000 0.433 75 D N 0.214 120.608 120.400 -0.010 0.000 2.104 75 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 75 D C 1.918 178.209 176.300 -0.014 0.000 0.994 75 D CA 0.958 54.951 54.000 -0.011 0.000 0.830 75 D CB -0.208 40.584 40.800 -0.014 0.000 0.959 75 D HN 0.291 nan 8.370 nan 0.000 0.452 76 I N 0.823 121.385 120.570 -0.015 0.000 2.252 76 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 76 I C 2.203 178.309 176.117 -0.019 0.000 1.102 76 I CA 0.999 62.289 61.300 -0.016 0.000 1.385 76 I CB -0.221 37.771 38.000 -0.014 0.000 1.064 76 I HN -0.004 nan 8.210 nan 0.000 0.414 77 E N 0.760 120.950 120.200 -0.016 0.000 2.051 77 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 77 E C 2.359 178.945 176.600 -0.022 0.000 0.991 77 E CA 1.068 57.457 56.400 -0.019 0.000 0.799 77 E CB -0.096 29.596 29.700 -0.014 0.000 0.748 77 E HN 0.419 nan 8.360 nan 0.000 0.449 78 R N 0.302 120.791 120.500 -0.018 0.000 2.115 78 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 78 R C 2.322 178.610 176.300 -0.020 0.000 1.111 78 R CA 0.972 57.062 56.100 -0.017 0.000 0.976 78 R CB -0.229 30.064 30.300 -0.011 0.000 0.870 78 R HN 0.110 nan 8.270 nan 0.000 0.445 79 A N 0.736 123.543 122.820 -0.021 0.000 1.930 79 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 79 A C 2.336 179.901 177.584 -0.032 0.000 1.175 79 A CA 1.065 53.088 52.037 -0.024 0.000 0.627 79 A CB -0.325 18.661 19.000 -0.024 0.000 0.815 79 A HN 0.089 nan 8.150 nan 0.000 0.443 80 V N -0.200 119.690 119.914 -0.039 0.000 2.358 80 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 80 V C 3.031 179.081 176.094 -0.072 0.000 1.047 80 V CA 1.809 64.074 62.300 -0.059 0.000 1.035 80 V CB -1.102 30.684 31.823 -0.061 0.000 0.658 80 V HN 0.591 nan 8.190 nan 0.000 0.452 81 A N -0.240 122.547 122.820 -0.056 0.000 1.930 81 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 81 A C 2.283 179.847 177.584 -0.034 0.000 1.175 81 A CA 1.821 53.826 52.037 -0.053 0.000 0.627 81 A CB -0.357 18.622 19.000 -0.036 0.000 0.815 81 A HN 0.552 nan 8.150 nan 0.000 0.443 82 K N -0.929 119.457 120.400 -0.023 0.000 2.062 82 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 82 K C 1.919 178.517 176.600 -0.004 0.000 1.051 82 K CA 1.230 57.512 56.287 -0.010 0.000 0.941 82 K CB -0.326 32.170 32.500 -0.008 0.000 0.719 82 K HN 0.382 nan 8.250 nan 0.000 0.440 83 L N 1.262 122.477 121.223 -0.014 0.000 2.056 83 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 83 L C 2.188 179.072 176.870 0.024 0.000 1.078 83 L CA 1.739 56.578 54.840 -0.002 0.000 0.749 83 L CB -0.709 41.339 42.059 -0.019 0.000 0.901 83 L HN 0.117 nan 8.230 nan 0.000 0.433 84 A N -0.926 121.878 122.820 -0.026 0.000 1.908 84 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 84 A C 2.278 179.923 177.584 0.101 0.000 1.181 84 A CA 1.835 53.843 52.037 -0.049 0.000 0.627 84 A CB -0.723 18.114 19.000 -0.270 0.000 0.818 84 A HN 0.589 nan 8.150 nan 0.000 0.445 85 Q N 0.089 119.920 119.800 0.052 0.000 2.079 85 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 85 Q C 1.920 177.969 176.000 0.081 0.000 0.974 85 Q CA 2.148 57.995 55.803 0.074 0.000 0.840 85 Q CB -0.326 28.434 28.738 0.037 0.000 0.898 85 Q HN 0.660 nan 8.270 nan 0.000 0.430 86 K N -0.550 119.886 120.400 0.060 0.000 2.063 86 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 86 K C 1.855 178.494 176.600 0.065 0.000 1.048 86 K CA 1.258 57.573 56.287 0.047 0.000 0.928 86 K CB -0.188 32.329 32.500 0.029 0.000 0.713 86 K HN 0.155 nan 8.250 nan 0.000 0.442 87 L N 1.747 123.039 121.223 0.115 0.000 2.017 87 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 87 L C 1.927 178.846 176.870 0.081 0.000 1.073 87 L CA 1.766 56.683 54.840 0.128 0.000 0.745 87 L CB -0.625 41.612 42.059 0.297 0.000 0.894 87 L HN 0.097 nan 8.230 nan 0.000 0.432 88 K N -0.643 119.850 120.400 0.155 0.000 2.063 88 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 88 K C 2.118 178.737 176.600 0.032 0.000 1.048 88 K CA 1.651 57.991 56.287 0.088 0.000 0.928 88 K CB -0.371 32.225 32.500 0.160 0.000 0.713 88 K HN 0.445 nan 8.250 nan 0.000 0.442 89 S N 0.602 116.326 115.700 0.040 0.000 2.469 89 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 89 S C 1.574 176.175 174.600 0.003 0.000 0.998 89 S CA 0.949 59.161 58.200 0.020 0.000 0.957 89 S CB -0.069 63.144 63.200 0.021 0.000 0.764 89 S HN 0.180 nan 8.310 nan 0.000 0.514 90 I N 0.696 121.263 120.570 -0.005 0.000 4.025 90 I HA 0.421 4.591 4.170 -0.000 0.000 0.336 90 I C 1.501 177.595 176.117 -0.038 0.000 1.390 90 I CA 0.524 61.812 61.300 -0.019 0.000 1.099 90 I CB 0.506 38.495 38.000 -0.017 0.000 1.049 90 I HN 0.488 nan 8.210 nan 0.000 0.394 91 G N -0.206 108.565 108.800 -0.048 0.000 2.195 91 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.224 91 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.224 91 G C 0.392 175.214 174.900 -0.129 0.000 0.990 91 G CA 0.022 45.079 45.100 -0.071 0.000 0.639 91 G HN 0.107 nan 8.290 nan 0.000 0.514 92 V N 2.385 122.189 119.914 -0.182 0.000 2.655 92 V HA 0.456 4.576 4.120 -0.000 0.000 0.300 92 V C 0.733 176.488 176.094 -0.564 0.000 1.044 92 V CA 0.941 63.022 62.300 -0.366 0.000 1.095 92 V CB 1.251 32.812 31.823 -0.436 0.000 0.952 92 V HN 0.683 nan 8.190 nan 0.000 0.485 93 K N 4.013 124.075 120.400 -0.564 0.000 2.324 93 K HA 0.686 5.006 4.320 -0.000 0.000 0.253 93 K C -1.560 174.718 176.600 -0.537 0.000 0.932 93 K CA -0.650 55.357 56.287 -0.467 0.000 0.799 93 K CB 1.700 34.091 32.500 -0.182 0.000 1.154 93 K HN 0.306 nan 8.250 nan 0.000 0.425 94 F N 2.041 122.017 119.950 0.043 0.000 2.443 94 F HA 0.360 4.887 4.527 0.000 0.000 0.335 94 F C 1.073 176.906 175.800 0.054 0.000 1.104 94 F CA -1.116 56.928 58.000 0.074 0.000 1.013 94 F CB 1.608 40.664 39.000 0.094 0.000 1.136 94 F HN 0.463 nan 8.300 nan 0.000 0.470 95 K N 1.866 122.402 120.400 0.227 0.000 2.283 95 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 95 K C 0.243 176.845 176.600 0.004 0.000 1.048 95 K CA 0.785 57.121 56.287 0.082 0.000 0.948 95 K CB -0.288 32.238 32.500 0.043 0.000 0.742 95 K HN 0.847 nan 8.250 nan 0.000 0.458 96 R N -2.547 117.973 120.500 0.034 0.000 2.780 96 R HA 0.585 4.925 4.340 -0.000 0.000 0.280 96 R C -1.300 175.030 176.300 0.050 0.000 1.016 96 R CA -0.548 55.520 56.100 -0.052 0.000 0.854 96 R CB 0.352 30.488 30.300 -0.274 0.000 1.293 96 R HN -0.109 nan 8.270 nan 0.000 0.483 97 A N 0.922 123.751 122.820 0.014 0.000 2.466 97 A HA 0.412 4.732 4.320 -0.000 0.000 0.238 97 A C -2.054 175.611 177.584 0.136 0.000 1.074 97 A CA -0.931 51.128 52.037 0.035 0.000 0.774 97 A CB -0.588 18.418 19.000 0.009 0.000 1.015 97 A HN 0.511 nan 8.150 nan 0.000 0.498 98 P HA 0.080 nan 4.420 nan 0.000 0.265 98 P C -0.655 176.720 177.300 0.124 0.000 1.193 98 P CA 0.231 63.371 63.100 0.068 0.000 0.765 98 P CB 0.372 32.035 31.700 -0.062 0.000 0.823 99 Q N 3.459 123.349 119.800 0.150 0.000 2.331 99 Q HA 0.397 4.737 4.340 -0.000 0.000 0.257 99 Q C -1.074 174.941 176.000 0.025 0.000 0.957 99 Q CA -0.394 55.486 55.803 0.130 0.000 0.923 99 Q CB 0.271 29.133 28.738 0.207 0.000 1.212 99 Q HN 0.425 nan 8.270 nan 0.000 0.443 100 I N 4.215 124.800 120.570 0.025 0.000 2.362 100 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 100 I C -0.764 175.360 176.117 0.013 0.000 0.994 100 I CA -0.597 60.707 61.300 0.006 0.000 1.158 100 I CB 1.548 39.549 38.000 0.001 0.000 1.315 100 I HN 0.512 nan 8.210 nan 0.000 0.451 101 D N 6.676 127.081 120.400 0.008 0.000 2.593 101 D HA 0.239 4.879 4.640 -0.000 0.000 0.251 101 D C -0.465 175.843 176.300 0.013 0.000 1.140 101 D CA -0.356 53.652 54.000 0.013 0.000 0.855 101 D CB 3.064 43.872 40.800 0.013 0.000 1.267 101 D HN 0.071 nan 8.370 nan 0.000 0.532 102 V N 3.096 123.020 119.914 0.018 0.000 2.521 102 V HA -0.042 4.078 4.120 -0.000 0.000 0.286 102 V C 1.176 177.284 176.094 0.024 0.000 1.034 102 V CA 0.358 62.670 62.300 0.020 0.000 1.045 102 V CB 1.407 33.246 31.823 0.027 0.000 0.974 102 V HN 0.481 nan 8.190 nan 0.000 0.480 103 Q N 2.992 122.805 119.800 0.022 0.000 2.378 103 Q HA 0.237 4.577 4.340 -0.000 0.000 0.229 103 Q C 0.342 176.360 176.000 0.030 0.000 0.882 103 Q CA 0.232 56.049 55.803 0.023 0.000 0.936 103 Q CB 0.573 29.322 28.738 0.017 0.000 1.092 103 Q HN 0.802 nan 8.270 nan 0.000 0.535 104 N N -0.236 118.482 118.700 0.031 0.000 2.516 104 N HA 0.342 5.082 4.740 -0.000 0.000 0.268 104 N C -1.765 173.763 175.510 0.030 0.000 1.096 104 N CA -0.029 53.044 53.050 0.038 0.000 0.954 104 N CB 1.311 39.815 38.487 0.028 0.000 1.676 104 N HN -0.149 nan 8.380 nan 0.000 0.490 105 M N 2.303 121.939 119.600 0.060 0.000 2.327 105 M HA 0.461 4.941 4.480 -0.000 0.000 0.298 105 M C -1.212 175.099 176.300 0.018 0.000 1.065 105 M CA -0.989 54.307 55.300 -0.006 0.000 0.916 105 M CB 2.267 34.900 32.600 0.054 0.000 1.630 105 M HN 0.200 nan 8.290 nan 0.000 0.442 106 V N 3.881 123.725 119.914 -0.117 0.000 2.370 106 V HA 0.539 4.659 4.120 -0.000 0.000 0.283 106 V C -0.910 175.089 176.094 -0.158 0.000 1.023 106 V CA -0.423 61.869 62.300 -0.014 0.000 0.857 106 V CB 1.148 32.973 31.823 0.003 0.000 0.985 106 V HN 0.590 nan 8.190 nan 0.000 0.443 107 F N 2.285 122.277 119.950 0.069 0.000 2.522 107 F HA 0.715 5.242 4.527 -0.000 0.000 0.324 107 F C 0.594 176.444 175.800 0.083 0.000 1.077 107 F CA -0.490 57.557 58.000 0.077 0.000 0.944 107 F CB 2.258 41.312 39.000 0.090 0.000 1.175 107 F HN 0.509 nan 8.300 nan 0.000 0.468 108 S N 0.512 116.372 115.700 0.266 0.000 2.607 108 S HA 1.005 5.475 4.470 -0.000 0.000 0.303 108 S C -0.429 174.289 174.600 0.196 0.000 1.086 108 S CA -0.273 58.043 58.200 0.193 0.000 0.995 108 S CB 2.014 65.287 63.200 0.121 0.000 1.084 108 S HN 1.152 nan 8.310 nan 0.000 0.507 109 G N 0.295 109.189 108.800 0.156 0.000 2.490 109 G HA2 0.507 4.467 3.960 -0.000 0.000 0.308 109 G HA3 0.507 4.467 3.960 -0.000 0.000 0.308 109 G C -2.330 172.634 174.900 0.107 0.000 1.286 109 G CA -0.510 44.669 45.100 0.131 0.000 0.825 109 G HN 0.762 nan 8.290 nan 0.000 0.479 110 D N -0.364 120.088 120.400 0.087 0.000 2.964 110 D HA 0.332 4.972 4.640 -0.000 0.000 0.234 110 D C 0.886 177.221 176.300 0.059 0.000 1.223 110 D CA -0.536 53.513 54.000 0.081 0.000 0.889 110 D CB 2.027 42.870 40.800 0.073 0.000 1.609 110 D HN 0.497 nan 8.370 nan 0.000 0.523 111 I N 0.491 121.107 120.570 0.076 0.000 3.883 111 I HA 0.447 4.617 4.170 -0.000 0.000 0.326 111 I C 1.157 177.315 176.117 0.068 0.000 1.283 111 I CA 0.236 61.569 61.300 0.055 0.000 1.161 111 I CB 0.443 38.482 38.000 0.065 0.000 1.012 111 I HN 0.568 nan 8.210 nan 0.000 0.421 112 G N 2.385 111.223 108.800 0.063 0.000 2.307 112 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.210 112 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.210 112 G C 0.382 175.278 174.900 -0.007 0.000 1.005 112 G CA 0.023 45.141 45.100 0.030 0.000 0.634 112 G HN 0.720 nan 8.290 nan 0.000 0.496 113 R N 0.014 120.501 120.500 -0.023 0.000 2.747 113 R HA 0.708 5.048 4.340 -0.000 0.000 0.272 113 R C -1.155 175.008 176.300 -0.228 0.000 1.032 113 R CA -0.929 55.076 56.100 -0.158 0.000 0.896 113 R CB 0.803 30.935 30.300 -0.281 0.000 1.253 113 R HN 0.217 nan 8.270 nan 0.000 0.461 114 E N 0.155 120.167 120.200 -0.314 0.000 2.280 114 E HA 0.448 4.798 4.350 -0.000 0.000 0.264 114 E C -1.127 175.123 176.600 -0.585 0.000 1.064 114 E CA -0.523 55.734 56.400 -0.239 0.000 0.900 114 E CB 1.003 30.633 29.700 -0.117 0.000 1.123 114 E HN 0.244 nan 8.360 nan 0.000 0.418 115 F N 0.500 120.428 119.950 -0.038 0.000 2.601 115 F HA 0.211 4.738 4.527 -0.000 0.000 0.309 115 F C 0.018 175.775 175.800 -0.073 0.000 1.089 115 F CA -1.083 56.879 58.000 -0.063 0.000 0.940 115 F CB 1.491 40.434 39.000 -0.094 0.000 1.273 115 F HN 0.242 nan 8.300 nan 0.000 0.450 116 N N 2.812 121.573 118.700 0.101 0.000 2.645 116 N HA 0.145 4.885 4.740 -0.000 0.000 0.233 116 N C 0.611 176.114 175.510 -0.011 0.000 1.058 116 N CA -0.131 52.937 53.050 0.031 0.000 0.942 116 N CB 0.646 39.138 38.487 0.008 0.000 1.210 116 N HN 0.558 nan 8.380 nan 0.000 0.512 117 L N 2.301 123.464 121.223 -0.101 0.000 2.189 117 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 117 L C 1.656 178.340 176.870 -0.310 0.000 1.097 117 L CA 1.404 56.023 54.840 -0.368 0.000 0.764 117 L CB -0.430 41.173 42.059 -0.759 0.000 0.900 117 L HN 0.548 nan 8.230 nan 0.000 0.436 118 D N -1.028 119.335 120.400 -0.063 0.000 2.117 118 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 118 D C 2.282 178.577 176.300 -0.009 0.000 0.982 118 D CA 1.252 55.287 54.000 0.059 0.000 0.828 118 D CB 0.144 40.996 40.800 0.086 0.000 0.967 118 D HN 0.223 nan 8.370 nan 0.000 0.464 119 V N 1.202 121.092 119.914 -0.040 0.000 2.307 119 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 119 V C 2.760 178.785 176.094 -0.114 0.000 1.045 119 V CA 0.925 63.182 62.300 -0.071 0.000 1.024 119 V CB -0.471 31.318 31.823 -0.057 0.000 0.651 119 V HN 0.022 nan 8.190 nan 0.000 0.449 120 V N 0.593 120.437 119.914 -0.116 0.000 2.282 120 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 120 V C 2.737 178.737 176.094 -0.157 0.000 1.057 120 V CA 2.230 64.432 62.300 -0.164 0.000 1.032 120 V CB -1.223 30.456 31.823 -0.240 0.000 0.645 120 V HN 0.576 nan 8.190 nan 0.000 0.447 121 A N -0.759 121.982 122.820 -0.131 0.000 2.024 121 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 121 A C 2.066 179.639 177.584 -0.019 0.000 1.164 121 A CA 1.664 53.681 52.037 -0.034 0.000 0.643 121 A CB -0.425 18.641 19.000 0.110 0.000 0.806 121 A HN 0.570 nan 8.150 nan 0.000 0.451 122 L N -0.933 120.259 121.223 -0.052 0.000 2.616 122 L HA 0.053 4.393 4.340 -0.000 0.000 0.229 122 L C 2.174 178.977 176.870 -0.113 0.000 1.110 122 L CA 1.070 55.874 54.840 -0.059 0.000 0.884 122 L CB 0.109 42.136 42.059 -0.053 0.000 1.115 122 L HN 0.602 nan 8.230 nan 0.000 0.481 123 T N -3.771 110.680 114.554 -0.172 0.000 2.989 123 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 123 T C 0.431 175.070 174.700 -0.103 0.000 0.981 123 T CA -0.197 61.741 62.100 -0.270 0.000 0.980 123 T CB 0.062 68.505 68.868 -0.709 0.000 1.133 123 T HN -0.034 nan 8.240 nan 0.000 0.489 124 L N 4.529 125.697 121.223 -0.092 0.000 2.369 124 L HA 0.481 4.821 4.340 -0.000 0.000 0.279 124 L C -2.817 174.058 176.870 0.008 0.000 1.108 124 L CA -2.140 52.664 54.840 -0.060 0.000 0.852 124 L CB 0.330 42.279 42.059 -0.184 0.000 1.169 124 L HN -0.044 nan 8.230 nan 0.000 0.452 125 P HA 0.278 nan 4.420 nan 0.000 0.275 125 P C -0.875 176.522 177.300 0.163 0.000 1.227 125 P CA -0.102 63.055 63.100 0.095 0.000 0.781 125 P CB 0.341 32.096 31.700 0.092 0.000 0.906 126 N N -0.948 117.819 118.700 0.112 0.000 2.756 126 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 126 N C -0.350 175.248 175.510 0.147 0.000 1.062 126 N CA 0.251 53.358 53.050 0.095 0.000 0.696 126 N CB -2.004 36.512 38.487 0.048 0.000 0.946 126 N HN 0.632 nan 8.380 nan 0.000 0.548 127 C N -1.447 117.941 119.300 0.146 0.000 2.848 127 C HA 0.776 5.236 4.460 -0.000 0.000 0.317 127 C C -0.311 174.737 174.990 0.097 0.000 1.260 127 C CA -1.019 58.098 59.018 0.164 0.000 1.656 127 C CB 2.079 29.910 27.740 0.151 0.000 2.174 127 C HN 0.328 nan 8.230 nan 0.000 0.479 128 E N 0.269 120.529 120.200 0.099 0.000 2.256 128 E HA 0.605 4.955 4.350 -0.000 0.000 0.267 128 E C -1.990 174.726 176.600 0.194 0.000 0.892 128 E CA -0.387 56.077 56.400 0.107 0.000 0.775 128 E CB 2.450 32.191 29.700 0.070 0.000 1.207 128 E HN 0.682 nan 8.360 nan 0.000 0.420 129 Y N 1.517 121.825 120.300 0.014 0.000 2.323 129 Y HA 0.220 4.770 4.550 -0.000 0.000 0.322 129 Y C -1.571 174.345 175.900 0.026 0.000 1.133 129 Y CA -0.866 57.244 58.100 0.017 0.000 1.093 129 Y CB 1.432 39.887 38.460 -0.008 0.000 1.203 129 Y HN 0.444 nan 8.280 nan 0.000 0.427 130 E N 8.189 128.233 120.200 -0.260 0.000 2.923 130 E HA 0.225 4.574 4.350 -0.000 0.000 0.266 130 E C -2.455 173.959 176.600 -0.310 0.000 1.157 130 E CA -1.586 54.651 56.400 -0.272 0.000 0.795 130 E CB 1.550 31.207 29.700 -0.072 0.000 1.454 130 E HN 0.456 nan 8.360 nan 0.000 0.386 131 P HA -0.124 nan 4.420 nan 0.000 0.231 131 P C 0.965 178.180 177.300 -0.142 0.000 1.158 131 P CA 0.822 63.709 63.100 -0.354 0.000 0.763 131 P CB 0.627 32.063 31.700 -0.440 0.000 0.805 132 E N -0.433 119.691 120.200 -0.126 0.000 2.371 132 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 132 E C 1.913 178.506 176.600 -0.011 0.000 1.012 132 E CA 0.464 56.830 56.400 -0.057 0.000 0.860 132 E CB 0.326 29.992 29.700 -0.058 0.000 0.811 132 E HN 0.088 nan 8.360 nan 0.000 0.502 133 Q N -1.036 118.771 119.800 0.011 0.000 2.477 133 Q HA 0.168 4.508 4.340 -0.000 0.000 0.252 133 Q C -0.739 175.386 176.000 0.208 0.000 0.869 133 Q CA 0.231 56.082 55.803 0.080 0.000 0.969 133 Q CB 0.653 29.428 28.738 0.061 0.000 1.144 133 Q HN 0.105 nan 8.270 nan 0.000 0.577 134 F N 0.464 120.417 119.950 0.005 0.000 2.650 134 F HA 0.458 4.985 4.527 0.000 0.000 0.310 134 F C -2.375 173.494 175.800 0.116 0.000 1.112 134 F CA -2.259 55.782 58.000 0.070 0.000 0.986 134 F CB 1.897 40.942 39.000 0.075 0.000 1.285 134 F HN -0.116 nan 8.300 nan 0.000 0.440 135 P HA 0.193 nan 4.420 nan 0.000 0.245 135 P C 0.133 177.417 177.300 -0.028 0.000 1.212 135 P CA 0.517 63.538 63.100 -0.133 0.000 0.774 135 P CB 0.318 31.956 31.700 -0.104 0.000 0.999 136 G N -0.447 108.211 108.800 -0.237 0.000 2.473 136 G HA2 0.441 4.401 3.960 -0.000 0.000 0.321 136 G HA3 0.441 4.401 3.960 -0.000 0.000 0.321 136 G C -1.124 173.776 174.900 0.000 0.000 1.200 136 G CA -0.382 44.480 45.100 -0.396 0.000 0.963 136 G HN -0.135 nan 8.290 nan 0.000 0.483 137 V N 1.531 121.305 119.914 -0.233 0.000 2.488 137 V HA 0.224 4.344 4.120 -0.000 0.000 0.277 137 V C 0.238 176.303 176.094 -0.049 0.000 1.046 137 V CA -0.184 62.049 62.300 -0.111 0.000 0.986 137 V CB 0.884 32.540 31.823 -0.278 0.000 0.989 137 V HN 0.461 nan 8.190 nan 0.000 0.475 138 I N 6.268 126.870 120.570 0.054 0.000 2.312 138 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 138 I C -0.773 175.402 176.117 0.098 0.000 1.031 138 I CA -0.324 61.004 61.300 0.047 0.000 1.293 138 I CB 0.460 38.479 38.000 0.032 0.000 1.403 138 I HN 0.561 nan 8.210 nan 0.000 0.484 139 Y N 7.094 127.353 120.300 -0.068 0.000 2.331 139 Y HA 0.447 4.997 4.550 0.000 0.000 0.334 139 Y C -0.339 175.532 175.900 -0.049 0.000 0.960 139 Y CA -0.999 57.061 58.100 -0.066 0.000 1.130 139 Y CB 0.957 39.359 38.460 -0.095 0.000 1.164 139 Y HN 0.439 nan 8.280 nan 0.000 0.458 140 R N 5.378 125.581 120.500 -0.495 0.000 2.202 140 R HA 0.425 4.765 4.340 -0.000 0.000 0.334 140 R C -1.123 174.783 176.300 -0.657 0.000 1.036 140 R CA -0.777 55.065 56.100 -0.431 0.000 0.878 140 R CB 1.149 31.297 30.300 -0.252 0.000 1.067 140 R HN 0.423 nan 8.270 nan 0.000 0.457 141 V N 4.598 124.256 119.914 -0.426 0.000 2.432 141 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 141 V C 1.274 177.264 176.094 -0.174 0.000 1.046 141 V CA -0.126 61.993 62.300 -0.301 0.000 0.945 141 V CB 1.308 33.058 31.823 -0.121 0.000 0.992 141 V HN 0.663 nan 8.190 nan 0.000 0.471 142 K N 3.555 123.866 120.400 -0.149 0.000 1.985 142 K HA -0.080 4.240 4.320 -0.000 0.000 0.210 142 K C 0.765 177.334 176.600 -0.053 0.000 1.047 142 K CA 1.407 57.640 56.287 -0.090 0.000 0.932 142 K CB 0.089 32.547 32.500 -0.071 0.000 0.716 142 K HN 0.736 nan 8.250 nan 0.000 0.439 143 E N 0.144 120.321 120.200 -0.037 0.000 2.281 143 E HA 0.280 4.630 4.350 -0.000 0.000 0.266 143 E C -2.799 173.796 176.600 -0.008 0.000 0.893 143 E CA -2.651 53.739 56.400 -0.018 0.000 0.798 143 E CB 1.574 31.268 29.700 -0.010 0.000 1.245 143 E HN -0.088 nan 8.360 nan 0.000 0.410 144 P HA 0.141 nan 4.420 nan 0.000 0.280 144 P C -0.646 176.647 177.300 -0.012 0.000 1.244 144 P CA -0.487 62.613 63.100 -0.000 0.000 0.784 144 P CB 0.809 32.518 31.700 0.014 0.000 0.913 145 K N 2.835 123.226 120.400 -0.014 0.000 2.405 145 K HA 0.135 4.455 4.320 -0.000 0.000 0.273 145 K C -0.120 176.471 176.600 -0.015 0.000 1.116 145 K CA 0.639 56.911 56.287 -0.025 0.000 1.155 145 K CB -0.301 32.188 32.500 -0.018 0.000 0.858 145 K HN 0.721 nan 8.250 nan 0.000 0.477 146 S N 1.104 116.785 115.700 -0.032 0.000 2.636 146 S HA 0.435 4.905 4.470 -0.000 0.000 0.266 146 S C -1.139 173.439 174.600 -0.036 0.000 1.147 146 S CA -1.196 56.996 58.200 -0.012 0.000 0.815 146 S CB 1.363 64.572 63.200 0.015 0.000 1.119 146 S HN 0.177 nan 8.310 nan 0.000 0.470 147 V N 1.086 120.997 119.914 -0.005 0.000 2.656 147 V HA 0.629 4.749 4.120 -0.000 0.000 0.307 147 V C -0.867 175.249 176.094 0.037 0.000 1.051 147 V CA -0.611 61.683 62.300 -0.009 0.000 0.893 147 V CB 1.528 33.344 31.823 -0.013 0.000 0.999 147 V HN 0.865 nan 8.190 nan 0.000 0.426 148 I N 4.675 125.281 120.570 0.059 0.000 2.465 148 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 148 I C -0.794 175.351 176.117 0.046 0.000 1.014 148 I CA -0.489 60.855 61.300 0.073 0.000 1.093 148 I CB 1.930 39.980 38.000 0.083 0.000 1.267 148 I HN 0.320 nan 8.210 nan 0.000 0.431 149 L N 6.653 127.899 121.223 0.038 0.000 2.272 149 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 149 L C -0.767 175.976 176.870 -0.211 0.000 1.032 149 L CA -0.662 54.136 54.840 -0.069 0.000 0.810 149 L CB 1.521 43.635 42.059 0.093 0.000 1.205 149 L HN 0.389 nan 8.230 nan 0.000 0.422 150 L N 4.144 125.128 121.223 -0.399 0.000 2.313 150 L HA 0.621 4.961 4.340 -0.000 0.000 0.283 150 L C -1.014 175.520 176.870 -0.559 0.000 1.013 150 L CA 0.176 54.802 54.840 -0.356 0.000 0.816 150 L CB 1.197 43.041 42.059 -0.358 0.000 1.236 150 L HN 0.192 nan 8.230 nan 0.000 0.419 151 F N 2.070 122.006 119.950 -0.024 0.000 2.541 151 F HA 0.436 4.963 4.527 -0.000 0.000 0.331 151 F C 1.679 177.492 175.800 0.021 0.000 1.057 151 F CA -0.446 57.542 58.000 -0.020 0.000 0.975 151 F CB 1.705 40.698 39.000 -0.010 0.000 1.246 151 F HN 0.517 nan 8.300 nan 0.000 0.484 152 S N -0.079 115.741 115.700 0.200 0.000 2.402 152 S HA -0.209 4.261 4.470 -0.000 0.000 0.233 152 S C 2.056 176.750 174.600 0.157 0.000 1.030 152 S CA 1.678 59.968 58.200 0.150 0.000 1.003 152 S CB -0.533 62.724 63.200 0.095 0.000 0.813 152 S HN 0.730 nan 8.310 nan 0.000 0.477 153 S N 0.524 116.317 115.700 0.155 0.000 2.474 153 S HA 0.216 4.686 4.470 -0.000 0.000 0.235 153 S C 1.685 176.366 174.600 0.134 0.000 0.997 153 S CA 0.920 59.182 58.200 0.104 0.000 0.949 153 S CB -0.427 62.812 63.200 0.067 0.000 0.766 153 S HN 0.849 nan 8.310 nan 0.000 0.517 154 G N 0.594 109.533 108.800 0.232 0.000 2.194 154 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 154 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 154 G C 0.068 175.093 174.900 0.210 0.000 0.987 154 G CA 0.047 45.312 45.100 0.275 0.000 0.635 154 G HN 0.464 nan 8.290 nan 0.000 0.520 155 K N 0.849 121.370 120.400 0.201 0.000 2.219 155 K HA 0.674 4.994 4.320 -0.000 0.000 0.258 155 K C 0.927 177.713 176.600 0.310 0.000 1.008 155 K CA 0.193 56.592 56.287 0.186 0.000 0.928 155 K CB 1.033 33.591 32.500 0.097 0.000 0.983 155 K HN 0.886 nan 8.250 nan 0.000 0.484 156 I N -3.119 117.606 120.570 0.258 0.000 3.195 156 I HA 0.536 4.706 4.170 -0.000 0.000 0.313 156 I C -0.937 175.344 176.117 0.275 0.000 1.237 156 I CA -1.385 60.080 61.300 0.275 0.000 0.963 156 I CB 2.261 40.330 38.000 0.115 0.000 1.278 156 I HN 0.036 nan 8.210 nan 0.000 0.460 157 V N 1.986 122.065 119.914 0.274 0.000 2.569 157 V HA 0.314 4.434 4.120 -0.000 0.000 0.301 157 V C -0.956 175.252 176.094 0.191 0.000 1.044 157 V CA -0.469 61.980 62.300 0.250 0.000 0.874 157 V CB 1.668 33.670 31.823 0.299 0.000 1.002 157 V HN 0.956 nan 8.190 nan 0.000 0.424 158 C N 5.085 124.510 119.300 0.208 0.000 2.298 158 C HA 0.845 5.305 4.460 -0.000 0.000 0.323 158 C C 0.399 175.524 174.990 0.224 0.000 1.284 158 C CA -0.013 59.112 59.018 0.178 0.000 1.577 158 C CB 0.162 27.978 27.740 0.126 0.000 2.249 158 C HN 0.927 nan 8.230 nan 0.000 0.497 159 S N 2.977 118.765 115.700 0.146 0.000 2.568 159 S HA 0.866 5.336 4.470 -0.000 0.000 0.293 159 S C 0.671 175.329 174.600 0.096 0.000 1.089 159 S CA 0.287 58.563 58.200 0.127 0.000 0.945 159 S CB 1.633 64.882 63.200 0.081 0.000 1.077 159 S HN 1.797 nan 8.310 nan 0.000 0.485 160 G N 0.683 109.538 108.800 0.093 0.000 2.279 160 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.223 160 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.223 160 G C 0.310 175.259 174.900 0.081 0.000 1.015 160 G CA -0.121 45.019 45.100 0.066 0.000 0.621 160 G HN 1.311 nan 8.290 nan 0.000 0.506 161 A N 0.320 123.213 122.820 0.122 0.000 2.466 161 A HA 0.610 4.930 4.320 -0.000 0.000 0.238 161 A C 1.032 178.700 177.584 0.141 0.000 1.074 161 A CA 1.287 53.401 52.037 0.127 0.000 0.774 161 A CB 0.224 19.313 19.000 0.149 0.000 1.015 161 A HN 0.446 nan 8.150 nan 0.000 0.498 162 K N 0.249 120.714 120.400 0.109 0.000 2.373 162 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 162 K C -0.036 176.628 176.600 0.108 0.000 1.025 162 K CA 0.681 57.024 56.287 0.094 0.000 1.115 162 K CB 0.250 32.785 32.500 0.060 0.000 0.858 162 K HN 0.802 nan 8.250 nan 0.000 0.525 163 S N -1.304 114.482 115.700 0.144 0.000 2.588 163 S HA 0.249 4.719 4.470 -0.000 0.000 0.269 163 S C 0.334 175.059 174.600 0.207 0.000 1.157 163 S CA -0.905 57.383 58.200 0.148 0.000 0.824 163 S CB 1.693 64.948 63.200 0.091 0.000 1.126 163 S HN 0.069 nan 8.310 nan 0.000 0.464 164 E N 0.759 121.089 120.200 0.217 0.000 2.072 164 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 164 E C 2.194 178.835 176.600 0.068 0.000 0.985 164 E CA 1.213 57.738 56.400 0.208 0.000 0.801 164 E CB -0.331 29.493 29.700 0.207 0.000 0.750 164 E HN 0.752 nan 8.360 nan 0.000 0.452 165 A N 1.467 124.326 122.820 0.066 0.000 2.019 165 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 165 A C 1.513 179.153 177.584 0.093 0.000 1.164 165 A CA 1.617 53.695 52.037 0.069 0.000 0.644 165 A CB -0.230 18.794 19.000 0.039 0.000 0.805 165 A HN 0.073 nan 8.150 nan 0.000 0.449 166 D N -0.103 120.338 120.400 0.068 0.000 2.149 166 D HA 0.054 4.694 4.640 -0.000 0.000 0.201 166 D C 2.225 178.536 176.300 0.020 0.000 0.972 166 D CA 1.380 55.411 54.000 0.052 0.000 0.835 166 D CB -0.295 40.538 40.800 0.056 0.000 0.966 166 D HN 0.392 nan 8.370 nan 0.000 0.476 167 A N -0.352 122.443 122.820 -0.042 0.000 1.930 167 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 167 A C 2.027 179.522 177.584 -0.148 0.000 1.175 167 A CA 0.882 52.806 52.037 -0.190 0.000 0.627 167 A CB -1.062 17.536 19.000 -0.670 0.000 0.815 167 A HN 0.292 nan 8.150 nan 0.000 0.443 168 W N 0.369 121.531 121.300 -0.231 0.000 2.388 168 W HA -0.081 4.579 4.660 0.000 0.000 0.294 168 W C 2.223 178.693 176.519 -0.082 0.000 1.212 168 W CA 1.714 58.969 57.345 -0.149 0.000 1.271 168 W CB 0.006 29.399 29.460 -0.112 0.000 1.126 168 W HN 0.473 nan 8.180 nan 0.000 0.535 169 E N 0.118 120.378 120.200 0.099 0.000 2.072 169 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 169 E C 2.134 178.723 176.600 -0.018 0.000 0.982 169 E CA 1.887 58.315 56.400 0.047 0.000 0.803 169 E CB -0.711 29.025 29.700 0.060 0.000 0.755 169 E HN 0.057 nan 8.360 nan 0.000 0.453 170 A N 0.146 122.948 122.820 -0.030 0.000 1.902 170 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 170 A C 2.467 180.018 177.584 -0.055 0.000 1.181 170 A CA 1.709 53.730 52.037 -0.027 0.000 0.623 170 A CB -0.707 18.279 19.000 -0.023 0.000 0.818 170 A HN 0.203 nan 8.150 nan 0.000 0.443 171 V N -0.251 119.572 119.914 -0.153 0.000 2.453 171 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 171 V C 2.573 178.531 176.094 -0.227 0.000 1.048 171 V CA 1.981 64.149 62.300 -0.219 0.000 1.049 171 V CB -0.795 30.800 31.823 -0.380 0.000 0.672 171 V HN 0.611 nan 8.190 nan 0.000 0.457 172 R N 0.352 120.712 120.500 -0.234 0.000 2.081 172 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 172 R C 2.379 178.627 176.300 -0.087 0.000 1.131 172 R CA 1.510 57.506 56.100 -0.174 0.000 0.960 172 R CB -0.108 30.130 30.300 -0.103 0.000 0.856 172 R HN 0.462 nan 8.270 nan 0.000 0.436 173 K N 0.216 120.591 120.400 -0.041 0.000 2.097 173 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 173 K C 2.035 178.647 176.600 0.019 0.000 1.050 173 K CA 0.985 57.280 56.287 0.013 0.000 0.938 173 K CB -0.164 32.368 32.500 0.054 0.000 0.718 173 K HN 0.129 nan 8.250 nan 0.000 0.442 174 L N 1.217 122.434 121.223 -0.011 0.000 2.072 174 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 174 L C 1.835 178.586 176.870 -0.198 0.000 1.079 174 L CA 1.414 56.159 54.840 -0.159 0.000 0.752 174 L CB -0.360 41.588 42.059 -0.184 0.000 0.906 174 L HN 0.086 nan 8.230 nan 0.000 0.436 175 L N -0.221 120.914 121.223 -0.146 0.000 2.265 175 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 175 L C 2.785 179.610 176.870 -0.075 0.000 1.117 175 L CA 0.939 55.713 54.840 -0.110 0.000 0.782 175 L CB -0.536 41.459 42.059 -0.107 0.000 0.914 175 L HN 0.398 nan 8.230 nan 0.000 0.441 176 R N 0.197 120.655 120.500 -0.070 0.000 2.092 176 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 176 R C 1.845 178.111 176.300 -0.056 0.000 1.119 176 R CA 1.237 57.307 56.100 -0.050 0.000 0.970 176 R CB 0.067 30.348 30.300 -0.031 0.000 0.864 176 R HN 0.354 nan 8.270 nan 0.000 0.440 177 E N 0.883 121.040 120.200 -0.071 0.000 2.051 177 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 177 E C 2.240 178.826 176.600 -0.024 0.000 0.979 177 E CA 0.774 57.138 56.400 -0.061 0.000 0.803 177 E CB -0.349 29.286 29.700 -0.109 0.000 0.761 177 E HN 0.348 nan 8.360 nan 0.000 0.451 178 L N 1.340 122.523 121.223 -0.067 0.000 2.079 178 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 178 L C 1.669 178.616 176.870 0.127 0.000 1.081 178 L CA 1.109 55.966 54.840 0.030 0.000 0.752 178 L CB -0.372 41.656 42.059 -0.052 0.000 0.896 178 L HN -0.035 nan 8.230 nan 0.000 0.433 179 D N -0.034 120.391 120.400 0.042 0.000 2.363 179 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 179 D C 1.850 178.115 176.300 -0.057 0.000 1.020 179 D CA 0.656 54.666 54.000 0.018 0.000 0.892 179 D CB 0.057 40.854 40.800 -0.004 0.000 0.900 179 D HN 0.297 nan 8.370 nan 0.000 0.531 180 K N -0.558 119.752 120.400 -0.150 0.000 2.432 180 K HA -0.018 4.302 4.320 -0.000 0.000 0.196 180 K C 0.006 176.262 176.600 -0.574 0.000 1.038 180 K CA 0.590 56.640 56.287 -0.395 0.000 0.986 180 K CB 0.329 32.483 32.500 -0.576 0.000 0.782 180 K HN 0.185 nan 8.250 nan 0.000 0.485 181 Y N 0.000 120.303 120.300 0.005 0.000 2.660 181 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 181 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 181 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 181 Y HN 0.000 nan 8.280 nan 0.000 0.758