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 1tex_1_D DATA FIRST_RESID 3 DATA SEQUENCE DHPTAYLVLA SQRSGSTLLV ESLRATGVAG EPQEFFQYLP NTSMSPQPRE DATA SEQUENCE WFADVEDQSI LRLLDPLIEG KPDLAPATIW RDYIQTVGRT PNGVWGGKLM DATA SEQUENCE WNQTPLLVQR AKDLPDRSGS GLLSAIRDVV GSDPVLIHIH RPDVVSQAVS DATA SEQUENCE FWRAVQTRVW RGXXXXXXXX XAEYHAGAIA HVITMLRAQE EGWRAWFTEE DATA SEQUENCE NVEPIDVDYP YLWRNLTEVV GTVLEALGQD PRLAPKPXXX XXXXXXSDEW DATA SEQUENCE VERYRRDAQR DGLPL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.316 176.300 0.027 0.000 2.045 3 D CA 0.000 54.012 54.000 0.020 0.000 0.868 3 D CB 0.000 40.810 40.800 0.017 0.000 0.688 4 H N 0.904 119.991 119.070 0.029 0.000 3.188 4 H HA 0.405 4.962 4.556 0.003 0.000 0.255 4 H C -1.951 173.406 175.328 0.049 0.000 0.815 4 H CA 0.715 56.786 56.048 0.038 0.000 1.436 4 H CB -1.189 28.596 29.762 0.038 0.000 1.378 4 H HN 0.486 nan 8.280 nan 0.000 0.510 5 P HA 0.165 nan 4.420 nan 0.000 0.270 5 P C 0.951 178.313 177.300 0.103 0.000 1.223 5 P CA 0.670 63.816 63.100 0.077 0.000 0.785 5 P CB 0.952 32.704 31.700 0.087 0.000 0.923 6 T N -2.536 112.088 114.554 0.117 0.000 3.182 6 T HA 0.665 5.017 4.350 0.003 0.000 0.277 6 T C 0.068 174.899 174.700 0.219 0.000 1.013 6 T CA -0.348 61.837 62.100 0.141 0.000 0.900 6 T CB -0.219 68.710 68.868 0.103 0.000 1.098 6 T HN 0.515 nan 8.240 nan 0.000 0.543 7 A N 1.196 124.174 122.820 0.264 0.000 2.594 7 A HA 0.766 5.088 4.320 0.003 0.000 0.295 7 A C -1.610 176.252 177.584 0.463 0.000 1.071 7 A CA -1.326 50.946 52.037 0.393 0.000 0.685 7 A CB 1.231 20.419 19.000 0.314 0.000 1.285 7 A HN 0.639 nan 8.150 nan 0.000 0.405 8 Y N -0.677 119.821 120.300 0.329 0.000 2.545 8 Y HA 0.851 5.402 4.550 0.002 0.000 0.348 8 Y C -1.350 174.755 175.900 0.341 0.000 1.002 8 Y CA -1.429 56.828 58.100 0.261 0.000 1.039 8 Y CB 1.703 40.254 38.460 0.152 0.000 1.271 8 Y HN 0.616 nan 8.280 nan 0.000 0.467 9 L N 3.796 125.219 121.223 0.333 0.000 2.404 9 L HA 0.518 4.860 4.340 0.003 0.000 0.272 9 L C -1.306 175.730 176.870 0.276 0.000 0.980 9 L CA -1.153 53.862 54.840 0.291 0.000 0.836 9 L CB 1.991 44.262 42.059 0.353 0.000 1.238 9 L HN 0.703 nan 8.230 nan 0.000 0.408 10 V N 5.768 125.828 119.914 0.244 0.000 2.427 10 V HA 0.229 4.350 4.120 0.003 0.000 0.268 10 V C 0.355 176.549 176.094 0.166 0.000 1.046 10 V CA -0.262 62.161 62.300 0.204 0.000 0.970 10 V CB 1.132 33.072 31.823 0.195 0.000 1.001 10 V HN 0.508 nan 8.190 nan 0.000 0.476 11 L N 5.629 126.892 121.223 0.066 0.000 2.264 11 L HA 0.825 5.166 4.340 0.003 0.000 0.289 11 L C 0.386 177.214 176.870 -0.070 0.000 1.044 11 L CA 0.149 54.914 54.840 -0.126 0.000 0.807 11 L CB 0.884 42.520 42.059 -0.704 0.000 1.192 11 L HN 0.818 nan 8.230 nan 0.000 0.425 12 A N 2.749 125.733 122.820 0.273 0.000 3.865 12 A HA 0.890 5.212 4.320 0.003 0.000 0.284 12 A C -0.836 177.116 177.584 0.613 0.000 1.105 12 A CA 0.065 52.303 52.037 0.335 0.000 0.605 12 A CB 1.503 20.609 19.000 0.176 0.000 1.594 12 A HN 0.616 nan 8.150 nan 0.000 0.741 13 S N -1.268 114.665 115.700 0.389 0.000 2.685 13 S HA 0.642 5.113 4.470 0.003 0.000 0.282 13 S C -1.262 173.485 174.600 0.246 0.000 1.159 13 S CA -0.654 57.753 58.200 0.345 0.000 0.833 13 S CB 1.046 64.431 63.200 0.308 0.000 1.151 13 S HN 0.664 nan 8.310 nan 0.000 0.485 14 Q N 1.158 121.110 119.800 0.254 0.000 2.311 14 Q HA 0.493 4.835 4.340 0.003 0.000 0.272 14 Q C -0.039 176.115 176.000 0.257 0.000 1.012 14 Q CA 0.302 56.275 55.803 0.284 0.000 0.891 14 Q CB 0.166 29.166 28.738 0.435 0.000 1.201 14 Q HN 0.554 nan 8.270 nan 0.000 0.391 15 R N 0.839 121.461 120.500 0.204 0.000 3.423 15 R HA -0.156 4.185 4.340 0.003 0.000 0.271 15 R C -0.164 176.102 176.300 -0.057 0.000 1.093 15 R CA 0.998 57.156 56.100 0.097 0.000 0.730 15 R CB -2.417 27.966 30.300 0.138 0.000 1.190 15 R HN 0.883 nan 8.270 nan 0.000 0.437 16 S N -3.089 112.583 115.700 -0.047 0.000 2.540 16 S HA 0.340 4.811 4.470 0.003 0.000 0.222 16 S C 1.302 175.802 174.600 -0.167 0.000 1.008 16 S CA 0.932 59.065 58.200 -0.111 0.000 0.939 16 S CB 1.467 64.686 63.200 0.031 0.000 0.865 16 S HN 0.864 nan 8.310 nan 0.000 0.499 17 G N 1.755 110.499 108.800 -0.093 0.000 2.391 17 G HA2 -0.339 3.623 3.960 0.003 0.000 0.204 17 G HA3 -0.339 3.623 3.960 0.003 0.000 0.204 17 G C 1.298 176.280 174.900 0.137 0.000 1.012 17 G CA 0.578 45.755 45.100 0.129 0.000 0.651 17 G HN 1.142 nan 8.290 nan 0.000 0.494 18 S N 0.665 116.427 115.700 0.103 0.000 2.380 18 S HA -0.226 4.246 4.470 0.003 0.000 0.229 18 S C 2.375 177.034 174.600 0.098 0.000 1.043 18 S CA 2.915 61.179 58.200 0.107 0.000 1.038 18 S CB -1.170 62.097 63.200 0.111 0.000 0.872 18 S HN 1.837 nan 8.310 nan 0.000 0.456 19 T N -0.624 113.978 114.554 0.081 0.000 3.085 19 T HA 0.173 4.525 4.350 0.003 0.000 0.263 19 T C 1.534 176.275 174.700 0.069 0.000 1.127 19 T CA 0.719 62.856 62.100 0.062 0.000 1.103 19 T CB -0.374 68.521 68.868 0.045 0.000 0.921 19 T HN 0.321 nan 8.240 nan 0.000 0.510 20 L N -0.025 121.255 121.223 0.096 0.000 2.127 20 L HA 0.380 4.721 4.340 0.003 0.000 0.203 20 L C 2.287 179.218 176.870 0.103 0.000 1.080 20 L CA 1.004 55.908 54.840 0.107 0.000 0.768 20 L CB -0.511 41.647 42.059 0.164 0.000 0.924 20 L HN 0.259 nan 8.230 nan 0.000 0.444 21 L N -1.194 120.098 121.223 0.115 0.000 2.017 21 L HA -0.182 4.159 4.340 0.003 0.000 0.208 21 L C 2.408 179.328 176.870 0.084 0.000 1.073 21 L CA 1.672 56.571 54.840 0.098 0.000 0.745 21 L CB -0.214 41.908 42.059 0.104 0.000 0.894 21 L HN 0.157 nan 8.230 nan 0.000 0.432 22 V N 0.041 120.013 119.914 0.096 0.000 2.270 22 V HA -0.235 3.887 4.120 0.003 0.000 0.245 22 V C 2.544 178.678 176.094 0.067 0.000 1.043 22 V CA 1.639 64.002 62.300 0.105 0.000 1.014 22 V CB -0.498 31.375 31.823 0.082 0.000 0.645 22 V HN 0.444 nan 8.190 nan 0.000 0.447 23 E N -0.250 119.978 120.200 0.046 0.000 2.209 23 E HA -0.186 4.166 4.350 0.003 0.000 0.196 23 E C 2.412 179.031 176.600 0.031 0.000 0.993 23 E CA 1.472 57.890 56.400 0.029 0.000 0.819 23 E CB -0.463 29.250 29.700 0.022 0.000 0.745 23 E HN 0.521 nan 8.360 nan 0.000 0.477 24 S N 0.217 115.940 115.700 0.038 0.000 2.368 24 S HA -0.042 4.429 4.470 0.003 0.000 0.224 24 S C 2.055 176.667 174.600 0.020 0.000 1.029 24 S CA 0.452 58.669 58.200 0.029 0.000 0.988 24 S CB -0.094 63.127 63.200 0.035 0.000 0.838 24 S HN 0.141 nan 8.310 nan 0.000 0.462 25 L N 1.321 122.556 121.223 0.020 0.000 2.012 25 L HA -0.105 4.237 4.340 0.003 0.000 0.210 25 L C 2.815 179.703 176.870 0.030 0.000 1.073 25 L CA 1.678 56.520 54.840 0.003 0.000 0.748 25 L CB -0.484 41.565 42.059 -0.017 0.000 0.891 25 L HN 0.302 nan 8.230 nan 0.000 0.431 26 R N 0.170 120.697 120.500 0.046 0.000 2.139 26 R HA -0.226 4.116 4.340 0.003 0.000 0.243 26 R C 2.159 178.471 176.300 0.021 0.000 1.145 26 R CA 1.493 57.613 56.100 0.034 0.000 0.976 26 R CB -0.249 30.059 30.300 0.014 0.000 0.866 26 R HN 0.399 nan 8.270 nan 0.000 0.449 27 A N 0.126 122.956 122.820 0.016 0.000 2.070 27 A HA -0.132 4.190 4.320 0.003 0.000 0.220 27 A C 2.044 179.634 177.584 0.011 0.000 1.159 27 A CA 1.821 53.865 52.037 0.012 0.000 0.656 27 A CB -0.654 18.353 19.000 0.012 0.000 0.800 27 A HN 0.636 nan 8.150 nan 0.000 0.453 28 T N -4.044 110.516 114.554 0.011 0.000 3.085 28 T HA 0.314 4.666 4.350 0.003 0.000 0.263 28 T C 1.501 176.210 174.700 0.014 0.000 1.127 28 T CA 1.132 63.237 62.100 0.009 0.000 1.103 28 T CB -0.428 68.441 68.868 0.002 0.000 0.921 28 T HN 1.657 nan 8.240 nan 0.000 0.510 29 G N 0.043 108.855 108.800 0.019 0.000 2.179 29 G HA2 -0.230 3.732 3.960 0.003 0.000 0.257 29 G HA3 -0.230 3.732 3.960 0.003 0.000 0.257 29 G C 0.577 175.494 174.900 0.030 0.000 1.010 29 G CA 0.307 45.420 45.100 0.022 0.000 0.736 29 G HN 0.802 nan 8.290 nan 0.000 0.513 30 V N -1.352 118.583 119.914 0.035 0.000 3.392 30 V HA 0.679 4.801 4.120 0.003 0.000 0.294 30 V C 1.083 177.214 176.094 0.062 0.000 1.561 30 V CA 1.175 63.499 62.300 0.040 0.000 1.056 30 V CB 0.803 32.641 31.823 0.025 0.000 0.882 30 V HN 1.355 nan 8.190 nan 0.000 0.440 31 A N -0.167 122.701 122.820 0.079 0.000 2.992 31 A HA 0.723 5.045 4.320 0.003 0.000 0.263 31 A C 0.701 178.420 177.584 0.225 0.000 0.928 31 A CA 0.427 52.556 52.037 0.153 0.000 1.061 31 A CB -0.164 18.857 19.000 0.034 0.000 1.173 31 A HN 1.346 nan 8.150 nan 0.000 0.482 32 G N 0.089 108.963 108.800 0.125 0.000 2.698 32 G HA2 -0.080 3.881 3.960 0.003 0.000 0.233 32 G HA3 -0.080 3.881 3.960 0.003 0.000 0.233 32 G C -0.573 174.318 174.900 -0.015 0.000 1.352 32 G CA -0.170 44.944 45.100 0.023 0.000 0.879 32 G HN 0.513 nan 8.290 nan 0.000 0.567 33 E N 0.927 121.070 120.200 -0.094 0.000 2.914 33 E HA 0.349 4.700 4.350 0.003 0.000 0.246 33 E C -2.679 173.829 176.600 -0.152 0.000 1.146 33 E CA -1.428 54.927 56.400 -0.076 0.000 0.803 33 E CB 1.943 31.627 29.700 -0.027 0.000 1.409 33 E HN 0.282 nan 8.360 nan 0.000 0.392 34 P HA 0.128 nan 4.420 nan 0.000 0.276 34 P C -0.217 176.820 177.300 -0.439 0.000 1.235 34 P CA -0.056 62.852 63.100 -0.320 0.000 0.772 34 P CB 0.941 32.525 31.700 -0.192 0.000 0.871 35 Q N 1.430 120.705 119.800 -0.876 0.000 2.484 35 Q HA 0.264 4.606 4.340 0.003 0.000 0.285 35 Q C -0.248 175.287 176.000 -0.775 0.000 1.097 35 Q CA -0.742 54.484 55.803 -0.962 0.000 0.802 35 Q CB 1.807 29.640 28.738 -1.508 0.000 1.444 35 Q HN 0.442 nan 8.270 nan 0.000 0.429 36 E N 1.709 121.629 120.200 -0.466 0.000 1.999 36 E HA 0.058 4.410 4.350 0.003 0.000 0.296 36 E C 0.194 176.585 176.600 -0.349 0.000 1.187 36 E CA -0.017 56.209 56.400 -0.289 0.000 1.229 36 E CB -0.279 29.289 29.700 -0.219 0.000 1.131 36 E HN 0.375 nan 8.360 nan 0.000 0.478 37 F N -0.216 119.532 119.950 -0.337 0.000 2.250 37 F HA -0.154 4.375 4.527 0.002 0.000 0.301 37 F C 1.232 176.784 175.800 -0.415 0.000 1.077 37 F CA 0.892 58.612 58.000 -0.467 0.000 1.348 37 F CB -0.096 38.383 39.000 -0.868 0.000 1.040 37 F HN 0.369 nan 8.300 nan 0.000 0.509 38 F N -0.066 120.053 119.950 0.282 0.000 2.639 38 F HA 0.133 4.661 4.527 0.002 0.000 0.300 38 F C 1.893 177.730 175.800 0.063 0.000 1.109 38 F CA -0.353 57.811 58.000 0.274 0.000 1.335 38 F CB -1.052 38.100 39.000 0.254 0.000 1.014 38 F HN 0.093 nan 8.300 nan 0.000 0.537 39 Q N -0.882 118.832 119.800 -0.143 0.000 2.408 39 Q HA 0.028 4.370 4.340 0.003 0.000 0.205 39 Q C -0.471 175.326 176.000 -0.338 0.000 0.919 39 Q CA 0.359 55.972 55.803 -0.318 0.000 0.932 39 Q CB -0.283 28.135 28.738 -0.533 0.000 1.058 39 Q HN 0.332 nan 8.270 nan 0.000 0.517 40 Y N 1.397 121.741 120.300 0.073 0.000 2.359 40 Y HA 0.241 4.792 4.550 0.002 0.000 0.334 40 Y C -0.005 175.906 175.900 0.018 0.000 1.058 40 Y CA -1.087 57.038 58.100 0.041 0.000 1.244 40 Y CB 0.446 38.951 38.460 0.075 0.000 1.187 40 Y HN 0.033 nan 8.280 nan 0.000 0.510 41 L N 6.655 127.934 121.223 0.093 0.000 2.395 41 L HA 0.245 4.587 4.340 0.003 0.000 0.269 41 L C -1.344 175.541 176.870 0.025 0.000 1.133 41 L CA -2.706 52.140 54.840 0.010 0.000 0.812 41 L CB 0.766 42.800 42.059 -0.042 0.000 1.125 41 L HN 0.423 nan 8.230 nan 0.000 0.452 42 P HA -0.043 nan 4.420 nan 0.000 0.219 42 P C 0.668 177.957 177.300 -0.019 0.000 1.150 42 P CA 0.978 64.062 63.100 -0.025 0.000 0.814 42 P CB 0.327 31.988 31.700 -0.064 0.000 0.787 43 N N -1.491 117.195 118.700 -0.023 0.000 2.494 43 N HA -0.021 4.720 4.740 0.003 0.000 0.182 43 N C 1.317 176.824 175.510 -0.005 0.000 1.076 43 N CA 1.086 54.125 53.050 -0.018 0.000 0.908 43 N CB -0.574 37.899 38.487 -0.024 0.000 0.967 43 N HN 0.148 nan 8.380 nan 0.000 0.449 44 T N -1.237 113.320 114.554 0.005 0.000 2.989 44 T HA 0.097 4.448 4.350 0.003 0.000 0.250 44 T C 0.523 175.241 174.700 0.029 0.000 0.981 44 T CA -0.011 62.098 62.100 0.015 0.000 0.980 44 T CB 0.153 69.030 68.868 0.015 0.000 1.133 44 T HN 0.007 nan 8.240 nan 0.000 0.489 45 S N 1.028 116.755 115.700 0.045 0.000 3.533 45 S HA -0.160 4.312 4.470 0.003 0.000 0.347 45 S C -0.111 174.544 174.600 0.091 0.000 1.101 45 S CA 0.774 59.006 58.200 0.054 0.000 1.009 45 S CB -1.290 61.914 63.200 0.006 0.000 0.916 45 S HN 0.509 nan 8.310 nan 0.000 0.496 46 M N 0.193 119.883 119.600 0.149 0.000 2.691 46 M HA 0.469 4.951 4.480 0.003 0.000 0.293 46 M C 0.506 176.920 176.300 0.190 0.000 1.259 46 M CA -0.489 54.926 55.300 0.193 0.000 0.827 46 M CB 2.036 34.690 32.600 0.089 0.000 1.753 46 M HN 0.230 nan 8.290 nan 0.000 0.465 47 S N 0.227 115.991 115.700 0.107 0.000 2.617 47 S HA 0.532 5.004 4.470 0.003 0.000 0.259 47 S C -2.669 171.874 174.600 -0.094 0.000 1.301 47 S CA -1.050 57.095 58.200 -0.091 0.000 0.984 47 S CB -0.194 62.905 63.200 -0.169 0.000 0.954 47 S HN 0.329 nan 8.310 nan 0.000 0.572 48 P HA 0.203 nan 4.420 nan 0.000 0.271 48 P C -0.685 176.560 177.300 -0.091 0.000 1.216 48 P CA -0.218 62.712 63.100 -0.284 0.000 0.776 48 P CB 0.297 31.561 31.700 -0.727 0.000 0.881 49 Q N 3.897 123.686 119.800 -0.019 0.000 2.241 49 Q HA 0.351 4.693 4.340 0.003 0.000 0.262 49 Q C -2.050 174.140 176.000 0.316 0.000 1.014 49 Q CA -2.175 53.724 55.803 0.160 0.000 0.885 49 Q CB -0.142 28.664 28.738 0.113 0.000 1.311 49 Q HN 0.158 nan 8.270 nan 0.000 0.461 50 P HA -0.251 nan 4.420 nan 0.000 0.216 50 P C 0.830 178.433 177.300 0.506 0.000 1.151 50 P CA 1.706 65.105 63.100 0.497 0.000 0.953 50 P CB 0.087 31.960 31.700 0.289 0.000 0.789 51 R N -0.821 119.865 120.500 0.308 0.000 2.293 51 R HA -0.105 4.236 4.340 0.003 0.000 0.219 51 R C 2.237 178.678 176.300 0.235 0.000 1.091 51 R CA 1.005 57.269 56.100 0.272 0.000 1.004 51 R CB -0.497 29.898 30.300 0.157 0.000 0.865 51 R HN 0.388 nan 8.270 nan 0.000 0.469 52 E N -1.032 119.271 120.200 0.172 0.000 2.051 52 E HA -0.132 4.220 4.350 0.003 0.000 0.189 52 E C 1.237 177.858 176.600 0.035 0.000 0.979 52 E CA 0.827 57.242 56.400 0.026 0.000 0.803 52 E CB -0.038 29.589 29.700 -0.122 0.000 0.761 52 E HN 0.368 nan 8.360 nan 0.000 0.451 53 W N -0.486 120.879 121.300 0.109 0.000 2.341 53 W HA -0.155 4.507 4.660 0.002 0.000 0.283 53 W C 0.866 177.247 176.519 -0.229 0.000 1.215 53 W CA 0.409 57.739 57.345 -0.026 0.000 1.211 53 W CB 0.028 29.499 29.460 0.018 0.000 1.131 53 W HN 0.039 nan 8.180 nan 0.000 0.552 54 F N -1.085 119.075 119.950 0.351 0.000 2.791 54 F HA 0.383 4.911 4.527 0.003 0.000 0.308 54 F C 1.651 177.487 175.800 0.059 0.000 1.138 54 F CA -0.072 58.018 58.000 0.150 0.000 1.294 54 F CB -0.710 38.358 39.000 0.113 0.000 0.975 54 F HN -0.172 nan 8.300 nan 0.000 0.512 55 A N 0.398 123.329 122.820 0.185 0.000 1.877 55 A HA -0.187 4.135 4.320 0.003 0.000 0.216 55 A C 2.125 179.764 177.584 0.093 0.000 1.186 55 A CA 2.401 54.507 52.037 0.115 0.000 0.620 55 A CB -1.288 17.753 19.000 0.069 0.000 0.822 55 A HN 0.449 nan 8.150 nan 0.000 0.443 56 D N -0.306 120.157 120.400 0.105 0.000 2.104 56 D HA 0.079 4.720 4.640 0.003 0.000 0.194 56 D C 1.379 177.717 176.300 0.065 0.000 0.994 56 D CA 1.756 55.819 54.000 0.105 0.000 0.830 56 D CB -1.608 39.313 40.800 0.202 0.000 0.959 56 D HN 1.115 nan 8.370 nan 0.000 0.452 57 V N -2.191 117.725 119.914 0.003 0.000 2.599 57 V HA 0.532 4.654 4.120 0.003 0.000 0.300 57 V C 1.372 177.470 176.094 0.007 0.000 1.034 57 V CA 0.869 63.149 62.300 -0.033 0.000 1.115 57 V CB 0.212 31.951 31.823 -0.140 0.000 0.934 57 V HN 0.584 nan 8.190 nan 0.000 0.485 58 E N 3.243 123.450 120.200 0.012 0.000 2.001 58 E HA -0.156 4.195 4.350 0.003 0.000 0.193 58 E C 1.192 177.793 176.600 0.002 0.000 0.994 58 E CA 1.132 57.540 56.400 0.013 0.000 0.815 58 E CB -0.979 28.732 29.700 0.018 0.000 0.770 58 E HN 1.124 nan 8.360 nan 0.000 0.453 59 D N 0.682 121.081 120.400 -0.002 0.000 6.826 59 D HA 0.012 4.653 4.640 0.003 0.000 0.196 59 D C 1.246 177.532 176.300 -0.022 0.000 1.416 59 D CA 1.107 55.105 54.000 -0.003 0.000 0.858 59 D CB -0.414 40.389 40.800 0.005 0.000 1.523 59 D HN 0.496 nan 8.370 nan 0.000 0.885 60 Q N 1.825 121.623 119.800 -0.003 0.000 2.541 60 Q HA -0.100 4.242 4.340 0.003 0.000 0.215 60 Q C 1.951 177.949 176.000 -0.004 0.000 0.977 60 Q CA 1.420 57.220 55.803 -0.005 0.000 0.934 60 Q CB -0.524 28.218 28.738 0.007 0.000 0.988 60 Q HN 0.586 nan 8.270 nan 0.000 0.521 61 S N -1.432 114.275 115.700 0.013 0.000 2.528 61 S HA 0.146 4.617 4.470 0.003 0.000 0.219 61 S C 1.837 176.417 174.600 -0.033 0.000 0.985 61 S CA 0.580 58.812 58.200 0.052 0.000 0.914 61 S CB -0.041 63.247 63.200 0.146 0.000 0.776 61 S HN 0.619 nan 8.310 nan 0.000 0.526 62 I N 1.349 121.795 120.570 -0.206 0.000 2.270 62 I HA -0.053 4.119 4.170 0.003 0.000 0.239 62 I C 2.351 178.354 176.117 -0.191 0.000 1.080 62 I CA 0.704 61.746 61.300 -0.430 0.000 1.383 62 I CB -0.259 37.382 38.000 -0.599 0.000 1.097 62 I HN 0.214 nan 8.210 nan 0.000 0.420 63 L N 0.845 121.991 121.223 -0.128 0.000 1.978 63 L HA -0.365 3.977 4.340 0.003 0.000 0.218 63 L C 3.215 180.069 176.870 -0.026 0.000 1.075 63 L CA 2.679 57.490 54.840 -0.049 0.000 0.767 63 L CB -1.466 40.584 42.059 -0.014 0.000 0.890 63 L HN 0.315 nan 8.230 nan 0.000 0.434 64 R N 0.141 120.631 120.500 -0.017 0.000 2.228 64 R HA -0.213 4.129 4.340 0.003 0.000 0.259 64 R C 2.025 178.320 176.300 -0.009 0.000 1.183 64 R CA 2.132 58.229 56.100 -0.004 0.000 1.002 64 R CB -1.727 28.577 30.300 0.007 0.000 0.879 64 R HN 0.493 nan 8.270 nan 0.000 0.467 65 L N -0.372 120.838 121.223 -0.022 0.000 2.558 65 L HA 0.264 4.605 4.340 0.003 0.000 0.225 65 L C 0.273 177.092 176.870 -0.084 0.000 1.128 65 L CA 0.039 54.854 54.840 -0.042 0.000 0.868 65 L CB 0.171 42.221 42.059 -0.015 0.000 1.006 65 L HN 0.240 nan 8.230 nan 0.000 0.454 66 L N -0.219 120.977 121.223 -0.045 0.000 2.296 66 L HA 0.303 4.645 4.340 0.003 0.000 0.286 66 L C -0.398 176.479 176.870 0.011 0.000 1.023 66 L CA -1.038 53.792 54.840 -0.018 0.000 0.812 66 L CB 1.201 43.286 42.059 0.043 0.000 1.223 66 L HN -0.088 nan 8.230 nan 0.000 0.421 67 D N 4.251 124.658 120.400 0.012 0.000 2.515 67 D HA 0.038 4.679 4.640 0.003 0.000 0.232 67 D C -2.056 174.271 176.300 0.045 0.000 1.157 67 D CA -0.316 53.698 54.000 0.024 0.000 0.871 67 D CB 0.339 41.158 40.800 0.032 0.000 1.200 67 D HN 0.269 nan 8.370 nan 0.000 0.466 68 P HA 0.161 nan 4.420 nan 0.000 0.279 68 P C 0.052 177.380 177.300 0.047 0.000 1.252 68 P CA -0.579 62.546 63.100 0.041 0.000 0.811 68 P CB 0.824 32.541 31.700 0.028 0.000 1.035 69 L N 1.368 122.620 121.223 0.048 0.000 2.499 69 L HA 0.156 4.498 4.340 0.003 0.000 0.281 69 L C 1.155 178.046 176.870 0.035 0.000 1.234 69 L CA 0.108 54.975 54.840 0.045 0.000 0.839 69 L CB -0.283 41.800 42.059 0.039 0.000 1.104 69 L HN 0.404 nan 8.230 nan 0.000 0.500 70 I N -1.952 118.638 120.570 0.034 0.000 3.170 70 I HA 0.370 4.542 4.170 0.003 0.000 0.312 70 I C 0.392 176.522 176.117 0.021 0.000 1.085 70 I CA -0.739 60.577 61.300 0.026 0.000 0.999 70 I CB 2.011 40.027 38.000 0.027 0.000 1.233 70 I HN 0.581 nan 8.210 nan 0.000 0.467 71 E N 1.221 121.431 120.200 0.017 0.000 2.244 71 E HA 0.213 4.565 4.350 0.003 0.000 0.196 71 E C 1.257 177.864 176.600 0.012 0.000 0.939 71 E CA 0.635 57.042 56.400 0.012 0.000 0.884 71 E CB 0.272 29.977 29.700 0.009 0.000 0.850 71 E HN 1.019 nan 8.360 nan 0.000 0.481 72 G N 2.398 111.206 108.800 0.013 0.000 2.614 72 G HA2 -0.358 3.604 3.960 0.003 0.000 0.303 72 G HA3 -0.358 3.604 3.960 0.003 0.000 0.303 72 G C -0.132 174.772 174.900 0.007 0.000 1.270 72 G CA 0.905 46.012 45.100 0.012 0.000 0.988 72 G HN 0.342 nan 8.290 nan 0.000 0.551 73 K N -0.992 119.412 120.400 0.006 0.000 2.556 73 K HA 0.643 4.964 4.320 0.003 0.000 0.274 73 K C -3.420 173.182 176.600 0.002 0.000 0.966 73 K CA -2.015 54.274 56.287 0.003 0.000 0.865 73 K CB 2.337 34.838 32.500 0.002 0.000 1.444 73 K HN 0.382 nan 8.250 nan 0.000 0.433 74 P HA -0.027 nan 4.420 nan 0.000 0.268 74 P C -1.050 176.249 177.300 -0.002 0.000 1.205 74 P CA 0.102 63.199 63.100 -0.006 0.000 0.771 74 P CB 0.401 32.095 31.700 -0.010 0.000 0.858 75 D N 2.864 123.262 120.400 -0.003 0.000 2.339 75 D HA 0.093 4.735 4.640 0.003 0.000 0.241 75 D C 0.309 176.604 176.300 -0.009 0.000 1.183 75 D CA -0.001 54.002 54.000 0.005 0.000 0.859 75 D CB 0.207 41.016 40.800 0.014 0.000 1.067 75 D HN 0.252 nan 8.370 nan 0.000 0.484 76 L N 2.620 123.845 121.223 0.004 0.000 2.700 76 L HA 0.337 4.678 4.340 0.003 0.000 0.234 76 L C 0.971 177.844 176.870 0.004 0.000 1.156 76 L CA -0.474 54.364 54.840 -0.003 0.000 0.946 76 L CB 0.118 42.178 42.059 0.001 0.000 1.216 76 L HN 0.345 nan 8.230 nan 0.000 0.493 77 A N 1.297 124.131 122.820 0.024 0.000 2.492 77 A HA 0.425 4.746 4.320 0.003 0.000 0.254 77 A C -2.093 175.493 177.584 0.004 0.000 1.091 77 A CA -0.947 51.116 52.037 0.043 0.000 0.768 77 A CB -0.472 18.606 19.000 0.129 0.000 1.028 77 A HN -0.015 nan 8.150 nan 0.000 0.498 78 P HA 0.185 nan 4.420 nan 0.000 0.268 78 P C 0.929 178.237 177.300 0.014 0.000 1.208 78 P CA 0.459 63.549 63.100 -0.017 0.000 0.777 78 P CB 0.736 32.424 31.700 -0.019 0.000 0.875 79 A N 2.086 124.903 122.820 -0.005 0.000 2.019 79 A HA -0.159 4.162 4.320 0.003 0.000 0.219 79 A C 1.865 179.554 177.584 0.174 0.000 1.164 79 A CA 2.223 54.297 52.037 0.061 0.000 0.644 79 A CB -1.760 17.226 19.000 -0.022 0.000 0.805 79 A HN 0.655 nan 8.150 nan 0.000 0.449 80 T N -2.111 112.484 114.554 0.068 0.000 2.951 80 T HA 0.057 4.408 4.350 0.003 0.000 0.268 80 T C 1.745 176.443 174.700 -0.005 0.000 1.073 80 T CA 1.264 63.386 62.100 0.038 0.000 1.134 80 T CB -0.330 68.534 68.868 -0.006 0.000 0.884 80 T HN 0.368 nan 8.240 nan 0.000 0.479 81 I N -0.927 119.626 120.570 -0.029 0.000 2.429 81 I HA 0.119 4.290 4.170 0.003 0.000 0.247 81 I C 2.378 178.383 176.117 -0.187 0.000 1.099 81 I CA 0.551 61.724 61.300 -0.211 0.000 1.422 81 I CB -0.238 37.624 38.000 -0.230 0.000 1.112 81 I HN 0.312 nan 8.210 nan 0.000 0.430 82 W N 2.435 123.647 121.300 -0.147 0.000 2.302 82 W HA -0.304 4.358 4.660 0.003 0.000 0.320 82 W C 2.755 179.268 176.519 -0.009 0.000 1.241 82 W CA 1.975 59.308 57.345 -0.020 0.000 1.264 82 W CB -0.273 29.202 29.460 0.024 0.000 1.154 82 W HN -0.053 nan 8.180 nan 0.000 0.483 83 R N 0.409 120.981 120.500 0.120 0.000 2.092 83 R HA -0.161 4.181 4.340 0.003 0.000 0.231 83 R C 1.615 177.810 176.300 -0.175 0.000 1.119 83 R CA 2.085 58.104 56.100 -0.135 0.000 0.970 83 R CB -0.865 29.471 30.300 0.059 0.000 0.864 83 R HN 0.159 nan 8.270 nan 0.000 0.440 84 D N -0.204 120.121 120.400 -0.125 0.000 2.097 84 D HA -0.167 4.475 4.640 0.003 0.000 0.197 84 D C 1.806 178.107 176.300 0.001 0.000 0.984 84 D CA 1.126 55.065 54.000 -0.101 0.000 0.826 84 D CB -0.383 40.325 40.800 -0.154 0.000 0.973 84 D HN 0.208 nan 8.370 nan 0.000 0.460 85 Y N 1.080 121.324 120.300 -0.094 0.000 2.114 85 Y HA -0.077 4.474 4.550 0.002 0.000 0.284 85 Y C 2.545 178.343 175.900 -0.170 0.000 1.143 85 Y CA 0.138 58.182 58.100 -0.093 0.000 1.135 85 Y CB -0.972 37.456 38.460 -0.054 0.000 0.980 85 Y HN -0.002 nan 8.280 nan 0.000 0.499 86 I N -0.270 120.199 120.570 -0.169 0.000 2.335 86 I HA -0.349 3.822 4.170 0.003 0.000 0.251 86 I C 2.212 178.148 176.117 -0.302 0.000 1.129 86 I CA 1.407 62.429 61.300 -0.464 0.000 1.402 86 I CB -0.384 37.149 38.000 -0.778 0.000 1.069 86 I HN 0.310 nan 8.210 nan 0.000 0.424 87 Q N -0.346 119.333 119.800 -0.201 0.000 2.187 87 Q HA -0.110 4.232 4.340 0.003 0.000 0.199 87 Q C 2.136 178.167 176.000 0.052 0.000 0.957 87 Q CA 1.627 57.348 55.803 -0.137 0.000 0.857 87 Q CB 0.133 28.756 28.738 -0.192 0.000 0.929 87 Q HN 0.472 nan 8.270 nan 0.000 0.453 88 T N -0.140 114.445 114.554 0.051 0.000 2.781 88 T HA -0.058 4.293 4.350 0.003 0.000 0.252 88 T C 1.942 176.690 174.700 0.080 0.000 1.039 88 T CA 0.934 63.080 62.100 0.078 0.000 1.147 88 T CB -0.244 68.682 68.868 0.096 0.000 0.865 88 T HN 0.001 nan 8.240 nan 0.000 0.423 89 V N 1.641 121.593 119.914 0.063 0.000 2.380 89 V HA -0.148 3.974 4.120 0.003 0.000 0.251 89 V C 2.637 178.800 176.094 0.115 0.000 1.063 89 V CA 2.050 64.397 62.300 0.077 0.000 1.055 89 V CB -1.113 30.772 31.823 0.104 0.000 0.657 89 V HN 0.644 nan 8.190 nan 0.000 0.455 90 G N -0.631 108.220 108.800 0.085 0.000 2.920 90 G HA2 0.199 4.160 3.960 0.003 0.000 0.208 90 G HA3 0.199 4.160 3.960 0.003 0.000 0.208 90 G C 0.678 175.497 174.900 -0.135 0.000 1.159 90 G CA 0.490 45.534 45.100 -0.094 0.000 0.784 90 G HN 0.656 nan 8.290 nan 0.000 0.535 91 R N 0.559 121.113 120.500 0.091 0.000 2.486 91 R HA 0.677 5.019 4.340 0.003 0.000 0.286 91 R C 0.587 176.927 176.300 0.067 0.000 0.999 91 R CA 0.044 56.217 56.100 0.121 0.000 0.993 91 R CB -0.267 30.138 30.300 0.174 0.000 1.084 91 R HN 0.267 nan 8.270 nan 0.000 0.487 92 T N 0.370 114.965 114.554 0.069 0.000 2.847 92 T HA 0.340 4.691 4.350 0.003 0.000 0.279 92 T C -1.649 173.086 174.700 0.058 0.000 0.984 92 T CA -1.340 60.793 62.100 0.055 0.000 0.988 92 T CB 1.416 70.315 68.868 0.052 0.000 1.040 92 T HN 0.406 nan 8.240 nan 0.000 0.528 93 P HA -0.133 nan 4.420 nan 0.000 0.217 93 P C 1.377 178.704 177.300 0.045 0.000 1.148 93 P CA 0.881 64.005 63.100 0.041 0.000 0.828 93 P CB -0.135 31.584 31.700 0.031 0.000 0.783 94 N N -0.896 117.834 118.700 0.049 0.000 2.571 94 N HA -0.031 4.710 4.740 0.003 0.000 0.189 94 N C 1.300 176.847 175.510 0.062 0.000 1.154 94 N CA 1.386 54.466 53.050 0.050 0.000 0.907 94 N CB -0.991 37.525 38.487 0.049 0.000 0.977 94 N HN 0.238 nan 8.380 nan 0.000 0.449 95 G N -1.222 107.624 108.800 0.076 0.000 2.195 95 G HA2 -0.235 3.726 3.960 0.003 0.000 0.224 95 G HA3 -0.235 3.726 3.960 0.003 0.000 0.224 95 G C -0.344 174.635 174.900 0.131 0.000 0.990 95 G CA 0.098 45.252 45.100 0.090 0.000 0.639 95 G HN 0.304 nan 8.290 nan 0.000 0.514 96 V N 0.651 120.651 119.914 0.143 0.000 2.488 96 V HA 0.552 4.674 4.120 0.003 0.000 0.277 96 V C 0.241 176.482 176.094 0.244 0.000 1.046 96 V CA -0.171 62.250 62.300 0.202 0.000 0.986 96 V CB 1.166 33.101 31.823 0.187 0.000 0.989 96 V HN 0.362 nan 8.190 nan 0.000 0.475 97 W N 4.205 125.552 121.300 0.079 0.000 2.520 97 W HA 0.711 5.372 4.660 0.002 0.000 0.323 97 W C 0.299 176.756 176.519 -0.104 0.000 1.062 97 W CA -0.296 57.049 57.345 0.000 0.000 1.215 97 W CB 1.620 31.051 29.460 -0.049 0.000 1.340 97 W HN 0.740 nan 8.180 nan 0.000 0.516 98 G N 1.947 110.111 108.800 -1.060 0.000 2.533 98 G HA2 0.762 4.724 3.960 0.003 0.000 0.304 98 G HA3 0.762 4.724 3.960 0.003 0.000 0.304 98 G C -1.100 172.756 174.900 -1.740 0.000 1.263 98 G CA -0.398 43.814 45.100 -1.480 0.000 0.964 98 G HN 0.988 nan 8.290 nan 0.000 0.479 99 G N -0.756 107.387 108.800 -1.095 0.000 2.523 99 G HA2 0.554 4.515 3.960 0.003 0.000 0.291 99 G HA3 0.554 4.515 3.960 0.003 0.000 0.291 99 G C -1.875 173.005 174.900 -0.034 0.000 1.450 99 G CA -0.760 44.090 45.100 -0.417 0.000 0.790 99 G HN 0.630 nan 8.290 nan 0.000 0.496 100 K N 0.052 120.526 120.400 0.124 0.000 2.397 100 K HA 0.751 5.073 4.320 0.003 0.000 0.253 100 K C -1.398 175.403 176.600 0.336 0.000 0.932 100 K CA -0.743 55.646 56.287 0.169 0.000 0.795 100 K CB 1.967 34.494 32.500 0.046 0.000 1.159 100 K HN 0.420 nan 8.250 nan 0.000 0.424 101 L N 5.184 126.634 121.223 0.377 0.000 2.410 101 L HA 0.542 4.883 4.340 0.003 0.000 0.270 101 L C -1.449 175.722 176.870 0.502 0.000 0.983 101 L CA -0.868 54.245 54.840 0.454 0.000 0.822 101 L CB 1.845 44.172 42.059 0.446 0.000 1.285 101 L HN 0.723 nan 8.230 nan 0.000 0.409 102 M N 3.507 123.360 119.600 0.421 0.000 2.436 102 M HA 0.099 4.581 4.480 0.003 0.000 0.331 102 M C 0.593 177.069 176.300 0.294 0.000 1.135 102 M CA -0.466 55.105 55.300 0.452 0.000 0.987 102 M CB 1.786 34.561 32.600 0.291 0.000 1.687 102 M HN 0.819 nan 8.290 nan 0.000 0.445 103 W N 4.429 125.731 121.300 0.004 0.000 2.374 103 W HA -0.185 4.476 4.660 0.002 0.000 0.288 103 W C 1.367 177.652 176.519 -0.390 0.000 1.218 103 W CA 2.014 58.930 57.345 -0.716 0.000 1.245 103 W CB -0.071 28.661 29.460 -1.213 0.000 1.126 103 W HN 0.871 nan 8.180 nan 0.000 0.545 104 N N 0.859 119.476 118.700 -0.139 0.000 2.573 104 N HA -0.210 4.532 4.740 0.003 0.000 0.187 104 N C 1.017 176.362 175.510 -0.275 0.000 1.107 104 N CA 1.065 54.007 53.050 -0.180 0.000 0.918 104 N CB -0.620 37.905 38.487 0.063 0.000 0.966 104 N HN 0.453 nan 8.380 nan 0.000 0.448 105 Q N -0.243 119.394 119.800 -0.272 0.000 2.247 105 Q HA 0.068 4.409 4.340 0.003 0.000 0.211 105 Q C 1.463 177.284 176.000 -0.299 0.000 0.861 105 Q CA 0.526 56.215 55.803 -0.190 0.000 0.949 105 Q CB 0.568 29.302 28.738 -0.006 0.000 1.115 105 Q HN 0.544 nan 8.270 nan 0.000 0.507 106 T N -0.326 113.872 114.554 -0.594 0.000 2.833 106 T HA -0.059 4.293 4.350 0.003 0.000 0.269 106 T C -0.925 173.454 174.700 -0.535 0.000 1.054 106 T CA 0.819 62.499 62.100 -0.701 0.000 1.135 106 T CB -1.100 66.997 68.868 -1.285 0.000 0.869 106 T HN 0.145 nan 8.240 nan 0.000 0.466 107 P HA 0.241 nan 4.420 nan 0.000 0.230 107 P C 1.661 178.820 177.300 -0.235 0.000 1.168 107 P CA 0.289 63.190 63.100 -0.331 0.000 0.793 107 P CB -0.193 31.322 31.700 -0.309 0.000 0.851 108 L N -0.617 120.482 121.223 -0.206 0.000 2.017 108 L HA -0.138 4.203 4.340 0.003 0.000 0.208 108 L C 2.755 179.554 176.870 -0.118 0.000 1.073 108 L CA 1.264 56.024 54.840 -0.133 0.000 0.745 108 L CB -1.102 40.921 42.059 -0.061 0.000 0.894 108 L HN -0.060 nan 8.230 nan 0.000 0.432 109 L N -0.429 120.726 121.223 -0.113 0.000 1.994 109 L HA -0.219 4.123 4.340 0.003 0.000 0.208 109 L C 2.565 179.359 176.870 -0.128 0.000 1.071 109 L CA 1.458 56.247 54.840 -0.086 0.000 0.745 109 L CB -0.096 41.794 42.059 -0.281 0.000 0.892 109 L HN 0.049 nan 8.230 nan 0.000 0.431 110 V N -0.239 119.567 119.914 -0.179 0.000 2.343 110 V HA -0.311 3.811 4.120 0.003 0.000 0.247 110 V C 2.554 178.567 176.094 -0.136 0.000 1.051 110 V CA 1.653 63.864 62.300 -0.148 0.000 1.036 110 V CB -0.536 31.187 31.823 -0.166 0.000 0.654 110 V HN 0.529 nan 8.190 nan 0.000 0.451 111 Q N -0.405 119.301 119.800 -0.157 0.000 2.061 111 Q HA -0.277 4.065 4.340 0.003 0.000 0.204 111 Q C 2.498 178.382 176.000 -0.193 0.000 0.984 111 Q CA 2.082 57.791 55.803 -0.158 0.000 0.846 111 Q CB -0.210 28.431 28.738 -0.161 0.000 0.902 111 Q HN 0.512 nan 8.270 nan 0.000 0.421 112 R N 0.068 120.402 120.500 -0.277 0.000 2.075 112 R HA -0.077 4.264 4.340 0.003 0.000 0.232 112 R C 2.090 178.203 176.300 -0.312 0.000 1.126 112 R CA 1.224 57.053 56.100 -0.452 0.000 0.963 112 R CB -0.251 29.497 30.300 -0.921 0.000 0.858 112 R HN 0.232 nan 8.270 nan 0.000 0.435 113 A N 1.787 124.510 122.820 -0.162 0.000 2.125 113 A HA -0.175 4.147 4.320 0.003 0.000 0.219 113 A C 1.811 179.370 177.584 -0.041 0.000 1.156 113 A CA 1.540 53.565 52.037 -0.019 0.000 0.671 113 A CB -0.538 18.475 19.000 0.022 0.000 0.794 113 A HN 0.494 nan 8.150 nan 0.000 0.459 114 K N -0.388 119.965 120.400 -0.078 0.000 2.280 114 K HA -0.153 4.169 4.320 0.003 0.000 0.202 114 K C 0.166 176.736 176.600 -0.049 0.000 1.047 114 K CA 1.641 57.892 56.287 -0.059 0.000 0.942 114 K CB -0.242 32.217 32.500 -0.069 0.000 0.739 114 K HN 0.398 nan 8.250 nan 0.000 0.457 115 D N 0.877 121.241 120.400 -0.060 0.000 2.349 115 D HA 0.047 4.689 4.640 0.003 0.000 0.214 115 D C -0.105 176.184 176.300 -0.018 0.000 1.063 115 D CA -0.113 53.861 54.000 -0.044 0.000 0.847 115 D CB 0.260 41.025 40.800 -0.059 0.000 0.933 115 D HN 0.076 nan 8.370 nan 0.000 0.513 116 L N 2.667 123.891 121.223 0.002 0.000 2.499 116 L HA 0.017 4.359 4.340 0.003 0.000 0.273 116 L C -0.960 175.912 176.870 0.004 0.000 1.195 116 L CA -0.869 53.983 54.840 0.020 0.000 0.882 116 L CB 0.072 42.156 42.059 0.043 0.000 1.133 116 L HN -0.099 nan 8.230 nan 0.000 0.483 117 P HA -0.083 nan 4.420 nan 0.000 0.226 117 P C 0.295 177.593 177.300 -0.003 0.000 1.153 117 P CA 0.801 63.899 63.100 -0.004 0.000 0.777 117 P CB 0.239 31.936 31.700 -0.006 0.000 0.794 118 D N -2.312 118.088 120.400 -0.001 0.000 2.368 118 D HA 0.045 4.687 4.640 0.003 0.000 0.218 118 D C 0.609 176.910 176.300 0.001 0.000 1.112 118 D CA -0.611 53.388 54.000 -0.002 0.000 0.834 118 D CB -0.432 40.365 40.800 -0.004 0.000 0.953 118 D HN -0.213 nan 8.370 nan 0.000 0.505 119 R N 1.430 121.932 120.500 0.002 0.000 2.466 119 R HA -0.047 4.294 4.340 0.003 0.000 0.280 119 R C 0.925 177.227 176.300 0.005 0.000 0.926 119 R CA 0.301 56.403 56.100 0.004 0.000 1.127 119 R CB -0.148 30.152 30.300 -0.000 0.000 0.871 119 R HN 0.229 nan 8.270 nan 0.000 0.421 120 S N 1.194 116.900 115.700 0.009 0.000 2.754 120 S HA 0.454 4.926 4.470 0.003 0.000 0.247 120 S C 0.464 175.074 174.600 0.017 0.000 1.031 120 S CA 0.126 58.333 58.200 0.011 0.000 1.014 120 S CB 0.510 63.717 63.200 0.011 0.000 0.918 120 S HN 0.824 nan 8.310 nan 0.000 0.519 121 G N 0.673 109.484 108.800 0.018 0.000 2.342 121 G HA2 0.399 4.361 3.960 0.003 0.000 0.297 121 G HA3 0.399 4.361 3.960 0.003 0.000 0.297 121 G C -0.021 174.891 174.900 0.021 0.000 1.313 121 G CA 0.009 45.123 45.100 0.025 0.000 0.830 121 G HN 0.601 nan 8.290 nan 0.000 0.506 122 S N -1.445 114.271 115.700 0.027 0.000 2.512 122 S HA 0.501 4.972 4.470 0.003 0.000 0.216 122 S C 1.118 175.733 174.600 0.025 0.000 1.006 122 S CA 1.066 59.277 58.200 0.018 0.000 0.915 122 S CB 0.219 63.428 63.200 0.015 0.000 0.824 122 S HN 1.551 nan 8.310 nan 0.000 0.497 123 G N 0.977 109.810 108.800 0.055 0.000 2.753 123 G HA2 0.549 4.510 3.960 0.003 0.000 0.285 123 G HA3 0.549 4.510 3.960 0.003 0.000 0.285 123 G C 0.405 175.356 174.900 0.084 0.000 1.344 123 G CA -0.368 44.783 45.100 0.086 0.000 1.050 123 G HN 0.235 nan 8.290 nan 0.000 0.532 124 L N -0.447 120.848 121.223 0.119 0.000 2.046 124 L HA 0.046 4.388 4.340 0.003 0.000 0.208 124 L C 2.460 179.447 176.870 0.196 0.000 1.077 124 L CA 1.812 56.662 54.840 0.016 0.000 0.747 124 L CB -0.654 41.226 42.059 -0.298 0.000 0.896 124 L HN 0.453 nan 8.230 nan 0.000 0.432 125 L N -0.764 120.752 121.223 0.490 0.000 2.093 125 L HA -0.106 4.236 4.340 0.003 0.000 0.208 125 L C 2.608 179.623 176.870 0.242 0.000 1.085 125 L CA 1.977 57.137 54.840 0.532 0.000 0.755 125 L CB -0.719 41.639 42.059 0.497 0.000 0.904 125 L HN 0.546 nan 8.230 nan 0.000 0.435 126 S N -0.779 115.019 115.700 0.164 0.000 2.436 126 S HA 0.016 4.487 4.470 0.003 0.000 0.228 126 S C 2.112 176.743 174.600 0.051 0.000 1.014 126 S CA 0.515 58.768 58.200 0.089 0.000 0.950 126 S CB -0.732 62.509 63.200 0.067 0.000 0.784 126 S HN 0.473 nan 8.310 nan 0.000 0.504 127 A N 1.998 124.840 122.820 0.038 0.000 1.933 127 A HA 0.088 4.409 4.320 0.003 0.000 0.218 127 A C 2.158 179.727 177.584 -0.025 0.000 1.175 127 A CA 1.409 53.444 52.037 -0.004 0.000 0.628 127 A CB -0.805 18.166 19.000 -0.048 0.000 0.814 127 A HN 0.571 nan 8.150 nan 0.000 0.444 128 I N -0.564 119.995 120.570 -0.020 0.000 2.142 128 I HA -0.285 3.886 4.170 0.003 0.000 0.240 128 I C 3.257 179.348 176.117 -0.044 0.000 1.078 128 I CA 1.599 62.871 61.300 -0.047 0.000 1.343 128 I CB -0.382 37.644 38.000 0.043 0.000 1.046 128 I HN 0.438 nan 8.210 nan 0.000 0.405 129 R N 0.535 121.037 120.500 0.004 0.000 2.083 129 R HA -0.221 4.121 4.340 0.003 0.000 0.237 129 R C 1.806 178.077 176.300 -0.049 0.000 1.137 129 R CA 2.225 58.317 56.100 -0.014 0.000 0.951 129 R CB -1.757 28.556 30.300 0.021 0.000 0.851 129 R HN 0.384 nan 8.270 nan 0.000 0.434 130 D N 0.176 120.560 120.400 -0.027 0.000 2.117 130 D HA -0.092 4.550 4.640 0.003 0.000 0.197 130 D C 1.916 178.184 176.300 -0.054 0.000 0.987 130 D CA 1.652 55.636 54.000 -0.027 0.000 0.829 130 D CB -0.242 40.560 40.800 0.004 0.000 0.961 130 D HN 0.271 nan 8.370 nan 0.000 0.460 131 V N 0.262 120.140 119.914 -0.061 0.000 2.719 131 V HA -0.085 4.037 4.120 0.003 0.000 0.252 131 V C 2.255 178.180 176.094 -0.282 0.000 1.065 131 V CA 0.722 62.968 62.300 -0.089 0.000 1.086 131 V CB 0.214 32.036 31.823 -0.001 0.000 0.700 131 V HN 0.049 nan 8.190 nan 0.000 0.467 132 V N 0.094 119.800 119.914 -0.346 0.000 3.354 132 V HA 0.307 4.428 4.120 0.003 0.000 0.258 132 V C 1.883 177.711 176.094 -0.443 0.000 1.159 132 V CA 1.171 63.095 62.300 -0.627 0.000 1.125 132 V CB -0.114 31.332 31.823 -0.630 0.000 0.774 132 V HN 0.672 nan 8.190 nan 0.000 0.464 133 G N 1.422 110.074 108.800 -0.247 0.000 2.155 133 G HA2 -0.255 3.707 3.960 0.003 0.000 0.257 133 G HA3 -0.255 3.707 3.960 0.003 0.000 0.257 133 G C 0.271 175.107 174.900 -0.106 0.000 0.983 133 G CA 0.996 46.003 45.100 -0.155 0.000 0.676 133 G HN 1.257 nan 8.290 nan 0.000 0.528 134 S N -2.752 112.886 115.700 -0.102 0.000 2.656 134 S HA 0.624 5.096 4.470 0.003 0.000 0.265 134 S C -0.754 173.837 174.600 -0.014 0.000 1.132 134 S CA 0.790 58.966 58.200 -0.039 0.000 0.819 134 S CB 0.723 63.913 63.200 -0.017 0.000 1.119 134 S HN 1.698 nan 8.310 nan 0.000 0.476 135 D N 2.094 122.508 120.400 0.023 0.000 2.393 135 D HA 0.627 5.268 4.640 0.003 0.000 0.232 135 D C -2.271 174.081 176.300 0.086 0.000 1.192 135 D CA -1.555 52.478 54.000 0.054 0.000 0.882 135 D CB 0.038 40.870 40.800 0.053 0.000 1.038 135 D HN 0.577 nan 8.370 nan 0.000 0.499 136 P HA 0.265 nan 4.420 nan 0.000 0.278 136 P C 0.205 177.616 177.300 0.184 0.000 1.238 136 P CA -0.549 62.660 63.100 0.182 0.000 0.794 136 P CB 1.325 33.166 31.700 0.235 0.000 0.955 137 V N 3.583 123.617 119.914 0.201 0.000 2.539 137 V HA -0.125 3.996 4.120 0.003 0.000 0.300 137 V C 0.865 177.084 176.094 0.209 0.000 1.019 137 V CA 0.698 63.103 62.300 0.176 0.000 1.160 137 V CB -1.017 30.912 31.823 0.176 0.000 0.901 137 V HN 0.290 nan 8.190 nan 0.000 0.481 138 L N 7.073 128.390 121.223 0.156 0.000 2.276 138 L HA 0.565 4.906 4.340 0.003 0.000 0.286 138 L C -0.277 176.656 176.870 0.105 0.000 1.061 138 L CA -0.196 54.742 54.840 0.163 0.000 0.807 138 L CB 0.953 43.111 42.059 0.164 0.000 1.177 138 L HN 0.456 nan 8.230 nan 0.000 0.429 139 I N 2.677 123.327 120.570 0.132 0.000 2.433 139 I HA 0.350 4.521 4.170 0.003 0.000 0.292 139 I C -0.187 175.987 176.117 0.094 0.000 1.001 139 I CA -0.373 60.980 61.300 0.088 0.000 1.119 139 I CB 1.635 39.700 38.000 0.107 0.000 1.289 139 I HN 0.575 nan 8.210 nan 0.000 0.438 140 H N 7.127 126.166 119.070 -0.053 0.000 2.529 140 H HA 0.621 5.178 4.556 0.002 0.000 0.348 140 H C -1.623 173.718 175.328 0.023 0.000 1.079 140 H CA -0.679 55.330 56.048 -0.066 0.000 1.198 140 H CB 1.844 31.532 29.762 -0.123 0.000 1.521 140 H HN 0.518 nan 8.280 nan 0.000 0.514 141 I N 7.077 127.314 120.570 -0.555 0.000 2.468 141 I HA 0.121 4.293 4.170 0.003 0.000 0.284 141 I C -0.694 175.305 176.117 -0.196 0.000 1.038 141 I CA -0.600 60.556 61.300 -0.241 0.000 1.083 141 I CB 1.303 39.288 38.000 -0.025 0.000 1.223 141 I HN 0.637 nan 8.210 nan 0.000 0.443 142 H N 6.642 125.575 119.070 -0.228 0.000 2.797 142 H HA 0.644 5.201 4.556 0.002 0.000 0.372 142 H C -1.638 173.740 175.328 0.084 0.000 1.168 142 H CA -1.345 54.666 56.048 -0.062 0.000 1.163 142 H CB 2.294 32.054 29.762 -0.003 0.000 1.778 142 H HN 0.602 nan 8.280 nan 0.000 0.551 143 R N 2.926 123.285 120.500 -0.234 0.000 2.468 143 R HA 0.316 4.658 4.340 0.003 0.000 0.302 143 R C -2.408 173.816 176.300 -0.127 0.000 1.041 143 R CA -1.599 54.416 56.100 -0.141 0.000 0.899 143 R CB 1.405 31.688 30.300 -0.028 0.000 1.167 143 R HN 0.364 nan 8.270 nan 0.000 0.483 144 P HA -0.037 nan 4.420 nan 0.000 0.221 144 P C -0.142 177.199 177.300 0.069 0.000 1.155 144 P CA 0.497 63.593 63.100 -0.008 0.000 0.812 144 P CB 0.147 31.860 31.700 0.022 0.000 0.801 145 D N 0.546 121.000 120.400 0.089 0.000 2.489 145 D HA -0.032 4.609 4.640 0.003 0.000 0.237 145 D C 1.274 177.627 176.300 0.090 0.000 1.212 145 D CA 0.058 54.124 54.000 0.109 0.000 1.058 145 D CB -0.147 40.739 40.800 0.144 0.000 1.098 145 D HN -0.227 nan 8.370 nan 0.000 0.509 146 V N 3.670 123.630 119.914 0.077 0.000 2.490 146 V HA -0.224 3.897 4.120 0.003 0.000 0.250 146 V C 2.205 178.320 176.094 0.034 0.000 1.061 146 V CA 1.305 63.635 62.300 0.050 0.000 1.064 146 V CB 0.093 31.942 31.823 0.043 0.000 0.670 146 V HN 0.440 nan 8.190 nan 0.000 0.461 147 V N -0.657 119.298 119.914 0.068 0.000 2.427 147 V HA -0.205 3.916 4.120 0.003 0.000 0.248 147 V C 2.591 178.732 176.094 0.079 0.000 1.051 147 V CA 2.267 64.606 62.300 0.064 0.000 1.048 147 V CB -0.487 31.443 31.823 0.178 0.000 0.666 147 V HN 0.587 nan 8.190 nan 0.000 0.456 148 S N -0.914 114.847 115.700 0.102 0.000 2.356 148 S HA -0.286 4.186 4.470 0.003 0.000 0.223 148 S C 1.982 176.620 174.600 0.062 0.000 1.032 148 S CA 1.848 60.108 58.200 0.100 0.000 1.005 148 S CB -0.303 62.970 63.200 0.121 0.000 0.867 148 S HN 0.649 nan 8.310 nan 0.000 0.449 149 Q N 0.690 120.513 119.800 0.038 0.000 2.030 149 Q HA -0.157 4.185 4.340 0.003 0.000 0.204 149 Q C 2.339 178.369 176.000 0.051 0.000 0.986 149 Q CA 1.561 57.374 55.803 0.016 0.000 0.843 149 Q CB -0.375 28.364 28.738 0.001 0.000 0.904 149 Q HN 0.550 nan 8.270 nan 0.000 0.420 150 A N -0.110 122.718 122.820 0.013 0.000 1.908 150 A HA -0.174 4.147 4.320 0.003 0.000 0.218 150 A C 2.222 179.883 177.584 0.129 0.000 1.181 150 A CA 1.709 53.742 52.037 -0.006 0.000 0.627 150 A CB -0.899 18.029 19.000 -0.120 0.000 0.818 150 A HN 0.334 nan 8.150 nan 0.000 0.445 151 V N -0.631 119.362 119.914 0.132 0.000 2.407 151 V HA -0.212 3.910 4.120 0.003 0.000 0.248 151 V C 2.798 179.029 176.094 0.229 0.000 1.055 151 V CA 2.220 64.684 62.300 0.273 0.000 1.049 151 V CB -0.615 31.387 31.823 0.297 0.000 0.662 151 V HN 0.607 nan 8.190 nan 0.000 0.455 152 S N -0.827 114.942 115.700 0.115 0.000 2.348 152 S HA -0.217 4.255 4.470 0.003 0.000 0.221 152 S C 1.821 176.427 174.600 0.009 0.000 1.033 152 S CA 2.008 60.217 58.200 0.016 0.000 1.010 152 S CB -0.421 62.772 63.200 -0.011 0.000 0.891 152 S HN 0.618 nan 8.310 nan 0.000 0.442 153 F N 1.064 120.978 119.950 -0.060 0.000 2.120 153 F HA -0.178 4.351 4.527 0.002 0.000 0.300 153 F C 2.139 177.902 175.800 -0.061 0.000 1.095 153 F CA 1.934 59.874 58.000 -0.099 0.000 1.249 153 F CB -0.272 38.719 39.000 -0.015 0.000 0.995 153 F HN 0.441 nan 8.300 nan 0.000 0.480 154 W N 1.719 123.138 121.300 0.198 0.000 2.402 154 W HA -0.160 4.501 4.660 0.002 0.000 0.286 154 W C 2.098 178.642 176.519 0.042 0.000 1.221 154 W CA 1.032 58.479 57.345 0.170 0.000 1.257 154 W CB -0.177 29.409 29.460 0.211 0.000 1.120 154 W HN 0.017 nan 8.180 nan 0.000 0.551 155 R N 0.362 120.804 120.500 -0.097 0.000 2.061 155 R HA -0.129 4.213 4.340 0.003 0.000 0.230 155 R C 2.491 178.479 176.300 -0.520 0.000 1.140 155 R CA 1.673 57.575 56.100 -0.330 0.000 0.940 155 R CB -1.189 28.918 30.300 -0.322 0.000 0.839 155 R HN 0.119 nan 8.270 nan 0.000 0.429 156 A N 0.718 123.116 122.820 -0.703 0.000 1.972 156 A HA -0.103 4.218 4.320 0.003 0.000 0.219 156 A C 2.240 179.112 177.584 -1.187 0.000 1.169 156 A CA 1.222 52.556 52.037 -1.172 0.000 0.635 156 A CB -0.468 17.420 19.000 -1.853 0.000 0.810 156 A HN 0.176 nan 8.150 nan 0.000 0.446 157 V N -0.524 118.830 119.914 -0.934 0.000 3.217 157 V HA -0.158 3.964 4.120 0.003 0.000 0.264 157 V C 2.249 178.164 176.094 -0.297 0.000 1.135 157 V CA 1.854 63.900 62.300 -0.423 0.000 1.142 157 V CB -0.412 31.309 31.823 -0.170 0.000 0.754 157 V HN 0.679 nan 8.190 nan 0.000 0.484 158 Q N -0.537 118.973 119.800 -0.484 0.000 2.165 158 Q HA -0.081 4.261 4.340 0.003 0.000 0.197 158 Q C 2.238 178.071 176.000 -0.277 0.000 0.952 158 Q CA 1.731 57.281 55.803 -0.421 0.000 0.848 158 Q CB -0.054 28.343 28.738 -0.569 0.000 0.931 158 Q HN 0.776 nan 8.270 nan 0.000 0.470 159 T N -2.724 111.646 114.554 -0.306 0.000 3.067 159 T HA 0.104 4.455 4.350 0.003 0.000 0.261 159 T C 1.257 175.862 174.700 -0.158 0.000 1.110 159 T CA 0.852 62.822 62.100 -0.218 0.000 1.113 159 T CB 0.061 68.787 68.868 -0.237 0.000 0.917 159 T HN 0.416 nan 8.240 nan 0.000 0.499 160 R N -1.073 119.325 120.500 -0.171 0.000 3.919 160 R HA -0.086 4.256 4.340 0.003 0.000 0.412 160 R C 0.196 176.516 176.300 0.033 0.000 1.102 160 R CA 1.024 57.136 56.100 0.021 0.000 1.082 160 R CB -3.040 27.297 30.300 0.061 0.000 1.671 160 R HN 0.690 nan 8.270 nan 0.000 0.540 161 V N -0.989 118.792 119.914 -0.221 0.000 2.409 161 V HA 0.648 4.770 4.120 0.003 0.000 0.291 161 V C 0.349 176.229 176.094 -0.357 0.000 1.020 161 V CA -0.449 61.772 62.300 -0.131 0.000 0.848 161 V CB 1.520 33.263 31.823 -0.134 0.000 0.990 161 V HN 0.479 nan 8.190 nan 0.000 0.430 162 W N 3.474 124.724 121.300 -0.084 0.000 2.966 162 W HA 0.461 5.123 4.660 0.003 0.000 0.406 162 W C 0.784 177.261 176.519 -0.071 0.000 1.027 162 W CA -0.523 56.768 57.345 -0.089 0.000 1.930 162 W CB 0.454 29.865 29.460 -0.080 0.000 1.144 162 W HN 0.290 nan 8.180 nan 0.000 0.626 163 R N 0.102 120.648 120.500 0.075 0.000 2.778 163 R HA 0.620 4.961 4.340 0.003 0.000 0.277 163 R C 0.775 177.052 176.300 -0.038 0.000 0.977 163 R CA -0.448 55.668 56.100 0.028 0.000 0.950 163 R CB 0.658 30.976 30.300 0.031 0.000 1.165 163 R HN 0.178 nan 8.270 nan 0.000 0.474 175 E N 1.285 121.625 120.200 0.233 0.000 2.155 175 E HA 0.409 4.760 4.350 0.003 0.000 0.264 175 E C -1.080 175.551 176.600 0.052 0.000 0.886 175 E CA -0.658 55.869 56.400 0.212 0.000 0.752 175 E CB 1.172 30.951 29.700 0.132 0.000 1.133 175 E HN 0.689 nan 8.360 nan 0.000 0.414 176 Y N 4.441 124.357 120.300 -0.640 0.000 2.712 176 Y HA -0.042 4.510 4.550 0.002 0.000 0.333 176 Y C -0.722 175.019 175.900 -0.265 0.000 1.225 176 Y CA 0.718 58.098 58.100 -1.201 0.000 1.499 176 Y CB 0.407 37.891 38.460 -1.627 0.000 1.288 176 Y HN 0.491 nan 8.280 nan 0.000 0.575 177 H N 5.855 124.339 119.070 -0.977 0.000 3.240 177 H HA 0.345 4.902 4.556 0.003 0.000 0.329 177 H C -0.036 174.800 175.328 -0.819 0.000 1.024 177 H CA -0.178 55.464 56.048 -0.676 0.000 1.487 177 H CB 1.545 31.110 29.762 -0.329 0.000 1.909 177 H HN 0.911 nan 8.280 nan 0.000 0.465 178 A N 3.839 126.266 122.820 -0.655 0.000 1.849 178 A HA -0.173 4.149 4.320 0.003 0.000 0.217 178 A C 2.327 179.855 177.584 -0.093 0.000 1.202 178 A CA 2.166 54.048 52.037 -0.258 0.000 0.629 178 A CB -1.254 17.657 19.000 -0.149 0.000 0.834 178 A HN 0.800 nan 8.150 nan 0.000 0.447 179 G N -1.106 107.645 108.800 -0.082 0.000 2.462 179 G HA2 0.015 3.976 3.960 0.003 0.000 0.220 179 G HA3 0.015 3.976 3.960 0.003 0.000 0.220 179 G C 1.624 176.519 174.900 -0.008 0.000 1.121 179 G CA 1.616 46.747 45.100 0.052 0.000 0.758 179 G HN 0.871 nan 8.290 nan 0.000 0.559 180 A N 0.756 123.485 122.820 -0.150 0.000 1.854 180 A HA 0.134 4.455 4.320 0.003 0.000 0.214 180 A C 2.334 179.639 177.584 -0.465 0.000 1.192 180 A CA 1.233 52.867 52.037 -0.671 0.000 0.611 180 A CB -0.356 17.430 19.000 -2.024 0.000 0.832 180 A HN 0.284 nan 8.150 nan 0.000 0.442 181 I N 0.361 120.576 120.570 -0.592 0.000 2.208 181 I HA -0.301 3.871 4.170 0.003 0.000 0.245 181 I C 2.936 178.830 176.117 -0.372 0.000 1.097 181 I CA 1.298 62.298 61.300 -0.500 0.000 1.363 181 I CB -0.365 37.201 38.000 -0.724 0.000 1.051 181 I HN 0.341 nan 8.210 nan 0.000 0.413 182 A N -0.098 122.609 122.820 -0.189 0.000 1.873 182 A HA -0.341 3.981 4.320 0.003 0.000 0.218 182 A C 2.417 179.999 177.584 -0.003 0.000 1.193 182 A CA 2.275 54.319 52.037 0.011 0.000 0.629 182 A CB -1.219 17.877 19.000 0.160 0.000 0.826 182 A HN 0.598 nan 8.150 nan 0.000 0.447 183 H N -0.385 118.651 119.070 -0.056 0.000 2.387 183 H HA -0.089 4.468 4.556 0.002 0.000 0.299 183 H C 2.060 177.330 175.328 -0.097 0.000 1.090 183 H CA 1.983 58.017 56.048 -0.023 0.000 1.332 183 H CB -0.053 29.754 29.762 0.075 0.000 1.386 183 H HN 0.234 nan 8.280 nan 0.000 0.516 184 V N 1.239 121.109 119.914 -0.072 0.000 2.358 184 V HA -0.236 3.886 4.120 0.003 0.000 0.246 184 V C 2.883 178.787 176.094 -0.317 0.000 1.047 184 V CA 1.598 63.724 62.300 -0.289 0.000 1.035 184 V CB -0.499 31.191 31.823 -0.222 0.000 0.658 184 V HN 0.343 nan 8.190 nan 0.000 0.452 185 I N 0.364 120.803 120.570 -0.218 0.000 2.163 185 I HA -0.290 3.881 4.170 0.003 0.000 0.243 185 I C 2.784 178.819 176.117 -0.137 0.000 1.085 185 I CA 2.287 63.491 61.300 -0.160 0.000 1.347 185 I CB -0.483 37.449 38.000 -0.114 0.000 1.044 185 I HN 0.460 nan 8.210 nan 0.000 0.408 186 T N 0.460 114.929 114.554 -0.142 0.000 2.821 186 T HA -0.205 4.146 4.350 0.003 0.000 0.267 186 T C 1.860 176.467 174.700 -0.156 0.000 1.046 186 T CA 1.629 63.657 62.100 -0.120 0.000 1.139 186 T CB -0.149 68.665 68.868 -0.091 0.000 0.871 186 T HN 0.353 nan 8.240 nan 0.000 0.454 187 M N 0.532 119.981 119.600 -0.251 0.000 2.254 187 M HA 0.256 4.737 4.480 0.003 0.000 0.265 187 M C 1.918 178.128 176.300 -0.150 0.000 1.066 187 M CA 1.522 56.694 55.300 -0.213 0.000 1.123 187 M CB -0.900 31.538 32.600 -0.271 0.000 1.388 187 M HN 0.241 nan 8.290 nan 0.000 0.425 188 L N -0.154 120.953 121.223 -0.195 0.000 1.994 188 L HA -0.120 4.222 4.340 0.003 0.000 0.208 188 L C 2.908 179.759 176.870 -0.032 0.000 1.071 188 L CA 1.298 56.069 54.840 -0.114 0.000 0.745 188 L CB -0.821 41.157 42.059 -0.134 0.000 0.892 188 L HN 0.338 nan 8.230 nan 0.000 0.431 189 R N 0.168 120.645 120.500 -0.037 0.000 2.133 189 R HA -0.200 4.141 4.340 0.003 0.000 0.247 189 R C 2.200 178.485 176.300 -0.024 0.000 1.151 189 R CA 1.625 57.721 56.100 -0.005 0.000 0.971 189 R CB -0.702 29.595 30.300 -0.006 0.000 0.866 189 R HN 0.402 nan 8.270 nan 0.000 0.447 190 A N 0.743 123.535 122.820 -0.046 0.000 2.121 190 A HA -0.142 4.180 4.320 0.003 0.000 0.218 190 A C 2.037 179.573 177.584 -0.080 0.000 1.154 190 A CA 0.871 52.876 52.037 -0.055 0.000 0.679 190 A CB -0.179 18.797 19.000 -0.041 0.000 0.795 190 A HN 0.347 nan 8.150 nan 0.000 0.458 191 Q N -0.784 118.993 119.800 -0.038 0.000 2.020 191 Q HA -0.117 4.225 4.340 0.003 0.000 0.198 191 Q C 1.741 177.610 176.000 -0.218 0.000 0.974 191 Q CA 1.093 56.861 55.803 -0.058 0.000 0.829 191 Q CB -0.137 28.675 28.738 0.123 0.000 0.894 191 Q HN 0.527 nan 8.270 nan 0.000 0.433 192 E N 0.363 120.570 120.200 0.012 0.000 2.265 192 E HA -0.178 4.174 4.350 0.003 0.000 0.196 192 E C 1.862 178.428 176.600 -0.056 0.000 0.996 192 E CA 1.414 57.890 56.400 0.128 0.000 0.832 192 E CB 0.117 29.946 29.700 0.214 0.000 0.756 192 E HN 0.524 nan 8.360 nan 0.000 0.491 193 E N 0.223 120.320 120.200 -0.171 0.000 2.299 193 E HA 0.042 4.394 4.350 0.003 0.000 0.193 193 E C 2.122 178.470 176.600 -0.420 0.000 0.998 193 E CA 0.870 57.149 56.400 -0.202 0.000 0.851 193 E CB -0.815 28.809 29.700 -0.127 0.000 0.795 193 E HN 0.322 nan 8.360 nan 0.000 0.492 194 G N -0.432 107.884 108.800 -0.807 0.000 2.404 194 G HA2 -0.188 3.774 3.960 0.003 0.000 0.215 194 G HA3 -0.188 3.774 3.960 0.003 0.000 0.215 194 G C 1.587 175.446 174.900 -1.734 0.000 1.174 194 G CA 0.797 44.955 45.100 -1.570 0.000 0.780 194 G HN 0.622 nan 8.290 nan 0.000 0.537 195 W N 0.796 121.257 121.300 -1.399 0.000 2.333 195 W HA -0.085 4.576 4.660 0.003 0.000 0.316 195 W C 3.300 179.169 176.519 -1.084 0.000 1.215 195 W CA 1.603 58.275 57.345 -1.122 0.000 1.278 195 W CB -0.019 29.092 29.460 -0.582 0.000 1.154 195 W HN 0.240 nan 8.180 nan 0.000 0.486 196 R N 0.241 120.574 120.500 -0.279 0.000 2.148 196 R HA 0.110 4.451 4.340 0.003 0.000 0.227 196 R C 1.710 177.972 176.300 -0.063 0.000 1.103 196 R CA 1.650 57.730 56.100 -0.033 0.000 0.983 196 R CB -1.562 28.752 30.300 0.023 0.000 0.874 196 R HN 0.309 nan 8.270 nan 0.000 0.451 197 A N -1.019 121.700 122.820 -0.169 0.000 1.935 197 A HA 0.028 4.349 4.320 0.003 0.000 0.214 197 A C 2.144 179.710 177.584 -0.030 0.000 1.178 197 A CA 1.085 53.067 52.037 -0.091 0.000 0.640 197 A CB -0.596 18.340 19.000 -0.108 0.000 0.825 197 A HN 0.817 nan 8.150 nan 0.000 0.447 198 W N 0.044 121.158 121.300 -0.310 0.000 2.402 198 W HA -0.088 4.573 4.660 0.002 0.000 0.286 198 W C 1.534 178.055 176.519 0.003 0.000 1.221 198 W CA 1.427 58.690 57.345 -0.137 0.000 1.257 198 W CB -0.408 28.996 29.460 -0.094 0.000 1.120 198 W HN 0.313 nan 8.180 nan 0.000 0.551 199 F N 0.189 120.132 119.950 -0.011 0.000 2.171 199 F HA -0.249 4.280 4.527 0.003 0.000 0.300 199 F C 2.796 178.458 175.800 -0.229 0.000 1.090 199 F CA 1.646 59.517 58.000 -0.215 0.000 1.293 199 F CB -0.884 38.049 39.000 -0.112 0.000 1.013 199 F HN -0.044 nan 8.300 nan 0.000 0.486 200 T N -2.511 112.068 114.554 0.042 0.000 2.937 200 T HA -0.127 4.225 4.350 0.003 0.000 0.260 200 T C 1.760 176.427 174.700 -0.055 0.000 1.051 200 T CA 0.778 62.870 62.100 -0.013 0.000 1.141 200 T CB -0.375 68.494 68.868 0.003 0.000 0.879 200 T HN 0.197 nan 8.240 nan 0.000 0.459 201 E N 1.101 121.267 120.200 -0.056 0.000 2.284 201 E HA -0.201 4.150 4.350 0.003 0.000 0.200 201 E C 1.206 177.738 176.600 -0.114 0.000 1.008 201 E CA 1.282 57.652 56.400 -0.050 0.000 0.829 201 E CB -0.006 29.707 29.700 0.022 0.000 0.744 201 E HN 0.694 nan 8.360 nan 0.000 0.491 202 E N -1.760 118.297 120.200 -0.238 0.000 2.759 202 E HA 0.106 4.458 4.350 0.003 0.000 0.220 202 E C -0.122 176.348 176.600 -0.216 0.000 0.974 202 E CA 0.779 57.016 56.400 -0.272 0.000 1.148 202 E CB 0.239 29.605 29.700 -0.557 0.000 1.059 202 E HN 0.345 nan 8.360 nan 0.000 0.493 203 N N 0.079 118.685 118.700 -0.157 0.000 2.707 203 N HA -0.166 4.575 4.740 0.003 0.000 0.253 203 N C 0.048 175.478 175.510 -0.133 0.000 0.998 203 N CA 1.021 54.003 53.050 -0.114 0.000 0.751 203 N CB -2.476 35.965 38.487 -0.077 0.000 0.920 203 N HN 0.171 nan 8.380 nan 0.000 0.539 204 V N -5.025 114.782 119.914 -0.178 0.000 2.732 204 V HA 1.031 5.152 4.120 0.003 0.000 0.310 204 V C 0.467 176.432 176.094 -0.216 0.000 1.053 204 V CA -0.474 61.722 62.300 -0.173 0.000 0.957 204 V CB 1.859 33.565 31.823 -0.195 0.000 1.018 204 V HN 1.259 nan 8.190 nan 0.000 0.452 205 E N 2.028 122.096 120.200 -0.220 0.000 2.460 205 E HA 0.690 5.041 4.350 0.003 0.000 0.249 205 E C -2.903 173.541 176.600 -0.260 0.000 0.962 205 E CA -1.547 54.687 56.400 -0.276 0.000 0.787 205 E CB 0.973 30.569 29.700 -0.173 0.000 1.341 205 E HN 0.808 nan 8.360 nan 0.000 0.407 206 P HA 0.412 nan 4.420 nan 0.000 0.276 206 P C 0.122 177.322 177.300 -0.166 0.000 1.252 206 P CA -0.749 62.206 63.100 -0.243 0.000 0.802 206 P CB 0.610 32.110 31.700 -0.332 0.000 1.035 207 I N 1.286 121.806 120.570 -0.084 0.000 2.671 207 I HA -0.028 4.144 4.170 0.003 0.000 0.285 207 I C 0.734 176.816 176.117 -0.057 0.000 1.148 207 I CA 0.606 61.866 61.300 -0.068 0.000 1.386 207 I CB -0.339 37.638 38.000 -0.039 0.000 1.406 207 I HN 0.240 nan 8.210 nan 0.000 0.540 208 D N 7.142 127.501 120.400 -0.069 0.000 2.232 208 D HA 0.486 5.128 4.640 0.003 0.000 0.242 208 D C -0.795 175.475 176.300 -0.051 0.000 1.093 208 D CA -0.134 53.861 54.000 -0.010 0.000 0.845 208 D CB 1.730 42.523 40.800 -0.012 0.000 1.124 208 D HN 0.159 nan 8.370 nan 0.000 0.467 209 V N 1.014 120.910 119.914 -0.030 0.000 3.078 209 V HA 0.682 4.804 4.120 0.003 0.000 0.311 209 V C 0.226 176.351 176.094 0.050 0.000 1.138 209 V CA -0.906 61.344 62.300 -0.083 0.000 1.007 209 V CB 1.524 33.279 31.823 -0.114 0.000 1.045 209 V HN 0.665 nan 8.190 nan 0.000 0.432 210 D N -0.749 119.694 120.400 0.072 0.000 2.419 210 D HA 0.591 5.233 4.640 0.003 0.000 0.234 210 D C 0.153 176.546 176.300 0.155 0.000 1.014 210 D CA -0.508 53.571 54.000 0.131 0.000 0.919 210 D CB 1.634 42.512 40.800 0.129 0.000 1.366 210 D HN 0.648 nan 8.370 nan 0.000 0.490 211 Y N 0.975 121.286 120.300 0.018 0.000 2.030 211 Y HA -0.051 4.500 4.550 0.002 0.000 0.274 211 Y C -0.776 175.245 175.900 0.203 0.000 1.153 211 Y CA 2.733 60.913 58.100 0.133 0.000 1.115 211 Y CB -1.332 37.209 38.460 0.135 0.000 0.969 211 Y HN 0.402 nan 8.280 nan 0.000 0.488 212 P HA -0.298 nan 4.420 nan 0.000 0.217 212 P C 1.465 178.516 177.300 -0.414 0.000 1.162 212 P CA 2.542 65.396 63.100 -0.410 0.000 0.901 212 P CB -0.569 31.001 31.700 -0.217 0.000 0.793 213 Y N -0.240 119.908 120.300 -0.254 0.000 2.081 213 Y HA -0.249 4.303 4.550 0.002 0.000 0.280 213 Y C 2.285 178.087 175.900 -0.163 0.000 1.163 213 Y CA 1.187 59.174 58.100 -0.188 0.000 1.135 213 Y CB -0.865 37.546 38.460 -0.082 0.000 0.970 213 Y HN -0.194 nan 8.280 nan 0.000 0.498 214 L N 0.036 121.394 121.223 0.224 0.000 2.083 214 L HA -0.175 4.166 4.340 0.003 0.000 0.209 214 L C 2.128 179.085 176.870 0.146 0.000 1.083 214 L CA 2.210 57.177 54.840 0.211 0.000 0.752 214 L CB -0.993 41.193 42.059 0.212 0.000 0.899 214 L HN 0.610 nan 8.230 nan 0.000 0.433 215 W N 0.475 121.685 121.300 -0.150 0.000 2.476 215 W HA -0.021 4.640 4.660 0.002 0.000 0.281 215 W C 2.113 178.558 176.519 -0.123 0.000 1.230 215 W CA 0.949 58.189 57.345 -0.174 0.000 1.287 215 W CB -0.632 28.573 29.460 -0.425 0.000 1.108 215 W HN -0.036 nan 8.180 nan 0.000 0.567 216 R N 0.454 120.739 120.500 -0.358 0.000 2.153 216 R HA 0.035 4.376 4.340 0.003 0.000 0.218 216 R C 0.946 177.145 176.300 -0.168 0.000 1.072 216 R CA 1.273 57.165 56.100 -0.346 0.000 0.990 216 R CB -0.300 29.654 30.300 -0.577 0.000 0.889 216 R HN 0.114 nan 8.270 nan 0.000 0.452 217 N N -0.090 118.547 118.700 -0.105 0.000 2.282 217 N HA 0.114 4.856 4.740 0.003 0.000 0.240 217 N C 0.893 176.448 175.510 0.074 0.000 1.182 217 N CA -0.051 52.977 53.050 -0.037 0.000 0.874 217 N CB 0.639 39.062 38.487 -0.107 0.000 1.126 217 N HN 0.087 nan 8.380 nan 0.000 0.516 218 L N 0.795 122.067 121.223 0.081 0.000 2.012 218 L HA -0.341 4.001 4.340 0.003 0.000 0.236 218 L C 2.030 178.939 176.870 0.065 0.000 1.099 218 L CA 1.770 56.662 54.840 0.088 0.000 0.821 218 L CB -0.967 41.142 42.059 0.084 0.000 0.918 218 L HN 0.175 nan 8.230 nan 0.000 0.445 219 T N -0.801 113.781 114.554 0.045 0.000 2.680 219 T HA -0.324 4.028 4.350 0.003 0.000 0.268 219 T C 1.947 176.666 174.700 0.032 0.000 1.033 219 T CA 2.124 64.242 62.100 0.030 0.000 1.152 219 T CB -0.447 68.433 68.868 0.020 0.000 0.859 219 T HN 0.670 nan 8.240 nan 0.000 0.452 220 E N 0.412 120.641 120.200 0.048 0.000 2.028 220 E HA -0.090 4.261 4.350 0.003 0.000 0.191 220 E C 2.420 179.053 176.600 0.054 0.000 0.988 220 E CA 1.503 57.938 56.400 0.058 0.000 0.799 220 E CB -1.156 28.601 29.700 0.094 0.000 0.755 220 E HN 0.441 nan 8.360 nan 0.000 0.447 221 V N 0.940 120.899 119.914 0.076 0.000 2.295 221 V HA -0.256 3.866 4.120 0.003 0.000 0.246 221 V C 2.665 178.762 176.094 0.006 0.000 1.049 221 V CA 1.749 64.074 62.300 0.042 0.000 1.024 221 V CB -0.519 31.341 31.823 0.062 0.000 0.648 221 V HN 0.486 nan 8.190 nan 0.000 0.447 222 V N 1.175 121.094 119.914 0.009 0.000 2.214 222 V HA -0.285 3.837 4.120 0.003 0.000 0.247 222 V C 2.715 178.787 176.094 -0.036 0.000 1.051 222 V CA 2.530 64.818 62.300 -0.021 0.000 1.003 222 V CB -1.684 30.135 31.823 -0.007 0.000 0.635 222 V HN 0.610 nan 8.190 nan 0.000 0.447 223 G N -0.876 107.914 108.800 -0.016 0.000 2.499 223 G HA2 -0.260 3.702 3.960 0.003 0.000 0.221 223 G HA3 -0.260 3.702 3.960 0.003 0.000 0.221 223 G C 1.562 176.449 174.900 -0.022 0.000 1.109 223 G CA 1.650 46.740 45.100 -0.017 0.000 0.749 223 G HN 0.541 nan 8.290 nan 0.000 0.568 224 T N 0.326 114.867 114.554 -0.021 0.000 2.812 224 T HA -0.035 4.316 4.350 0.003 0.000 0.264 224 T C 2.506 177.179 174.700 -0.044 0.000 1.042 224 T CA 0.922 63.006 62.100 -0.026 0.000 1.140 224 T CB -0.145 68.710 68.868 -0.023 0.000 0.870 224 T HN 0.077 nan 8.240 nan 0.000 0.445 225 V N 1.702 121.574 119.914 -0.069 0.000 2.270 225 V HA -0.102 4.020 4.120 0.003 0.000 0.245 225 V C 2.532 178.552 176.094 -0.124 0.000 1.043 225 V CA 1.405 63.636 62.300 -0.116 0.000 1.014 225 V CB -0.737 30.970 31.823 -0.194 0.000 0.645 225 V HN 0.413 nan 8.190 nan 0.000 0.447 226 L N 0.126 121.280 121.223 -0.116 0.000 1.997 226 L HA -0.285 4.057 4.340 0.003 0.000 0.216 226 L C 3.002 179.847 176.870 -0.043 0.000 1.074 226 L CA 2.448 57.240 54.840 -0.081 0.000 0.763 226 L CB -1.289 40.737 42.059 -0.056 0.000 0.890 226 L HN 0.558 nan 8.230 nan 0.000 0.434 227 E N 0.393 120.574 120.200 -0.032 0.000 2.035 227 E HA -0.305 4.047 4.350 0.003 0.000 0.204 227 E C 2.265 178.858 176.600 -0.011 0.000 1.025 227 E CA 1.981 58.371 56.400 -0.016 0.000 0.835 227 E CB -1.177 28.515 29.700 -0.013 0.000 0.764 227 E HN 0.585 nan 8.360 nan 0.000 0.457 228 A N 0.590 123.400 122.820 -0.016 0.000 1.927 228 A HA 0.030 4.352 4.320 0.003 0.000 0.220 228 A C 2.111 179.704 177.584 0.015 0.000 1.185 228 A CA 1.965 54.001 52.037 -0.001 0.000 0.639 228 A CB -0.683 18.315 19.000 -0.003 0.000 0.820 228 A HN 0.970 nan 8.150 nan 0.000 0.451 229 L N -3.149 118.078 121.223 0.007 0.000 2.998 229 L HA 0.652 4.994 4.340 0.003 0.000 0.234 229 L C 1.034 177.924 176.870 0.032 0.000 1.350 229 L CA 0.336 55.200 54.840 0.040 0.000 1.202 229 L CB -0.837 41.264 42.059 0.070 0.000 1.583 229 L HN 0.411 nan 8.230 nan 0.000 0.456 230 G N -1.252 107.561 108.800 0.023 0.000 2.200 230 G HA2 -0.269 3.693 3.960 0.003 0.000 0.267 230 G HA3 -0.269 3.693 3.960 0.003 0.000 0.267 230 G C 0.453 175.363 174.900 0.017 0.000 0.993 230 G CA 0.536 45.649 45.100 0.021 0.000 0.701 230 G HN 0.513 nan 8.290 nan 0.000 0.524 231 Q N -0.080 119.725 119.800 0.008 0.000 2.180 231 Q HA 0.466 4.807 4.340 0.003 0.000 0.241 231 Q C -0.169 175.831 176.000 0.000 0.000 0.970 231 Q CA -0.865 54.941 55.803 0.005 0.000 0.919 231 Q CB 0.779 29.516 28.738 -0.001 0.000 1.222 231 Q HN 0.301 nan 8.270 nan 0.000 0.482 232 D N 1.058 121.459 120.400 0.001 0.000 2.338 232 D HA 0.126 4.768 4.640 0.003 0.000 0.255 232 D C -1.747 174.551 176.300 -0.004 0.000 1.237 232 D CA -1.733 52.267 54.000 0.000 0.000 0.883 232 D CB 0.946 41.748 40.800 0.003 0.000 1.087 232 D HN 0.072 nan 8.370 nan 0.000 0.485 233 P HA -0.102 nan 4.420 nan 0.000 0.222 233 P C 1.023 178.321 177.300 -0.004 0.000 1.147 233 P CA 1.141 64.237 63.100 -0.007 0.000 0.790 233 P CB 0.109 31.806 31.700 -0.005 0.000 0.780 234 R N -0.437 120.062 120.500 -0.001 0.000 2.319 234 R HA 0.095 4.436 4.340 0.003 0.000 0.204 234 R C 1.516 177.816 176.300 0.001 0.000 0.954 234 R CA 0.611 56.711 56.100 0.000 0.000 1.066 234 R CB -1.697 28.603 30.300 0.001 0.000 0.991 234 R HN 0.094 nan 8.270 nan 0.000 0.486 235 L N -0.008 121.214 121.223 -0.001 0.000 2.592 235 L HA 0.468 4.809 4.340 0.003 0.000 0.227 235 L C 1.009 177.879 176.870 -0.001 0.000 1.127 235 L CA -0.330 54.510 54.840 -0.000 0.000 0.884 235 L CB -0.211 41.848 42.059 -0.001 0.000 1.065 235 L HN 0.424 nan 8.230 nan 0.000 0.457 236 A N 0.846 123.665 122.820 -0.002 0.000 2.454 236 A HA 0.459 4.781 4.320 0.003 0.000 0.260 236 A C -1.946 175.641 177.584 0.005 0.000 1.106 236 A CA -0.928 51.109 52.037 0.000 0.000 0.780 236 A CB -0.705 18.296 19.000 0.001 0.000 1.044 236 A HN 0.141 nan 8.150 nan 0.000 0.498 237 P HA 0.257 nan 4.420 nan 0.000 0.261 237 P C 0.195 177.503 177.300 0.014 0.000 1.173 237 P CA 0.668 63.774 63.100 0.011 0.000 0.760 237 P CB 0.212 31.920 31.700 0.015 0.000 0.783 238 K N 3.809 124.216 120.400 0.012 0.000 2.118 238 K HA 0.480 4.801 4.320 0.003 0.000 0.267 238 K C -1.653 174.956 176.600 0.014 0.000 0.991 238 K CA -1.489 54.804 56.287 0.011 0.000 0.916 238 K CB -1.519 30.985 32.500 0.007 0.000 1.041 238 K HN 0.424 nan 8.250 nan 0.000 0.455 250 D N 2.464 122.860 120.400 -0.007 0.000 2.317 250 D HA 0.209 4.851 4.640 0.003 0.000 0.252 250 D C 1.362 177.695 176.300 0.055 0.000 1.174 250 D CA -0.018 53.961 54.000 -0.036 0.000 0.866 250 D CB 1.094 41.861 40.800 -0.056 0.000 1.127 250 D HN 0.636 nan 8.370 nan 0.000 0.467 251 E N 2.829 123.054 120.200 0.041 0.000 2.147 251 E HA -0.216 4.136 4.350 0.003 0.000 0.199 251 E C 1.408 178.183 176.600 0.293 0.000 1.005 251 E CA 1.039 57.522 56.400 0.140 0.000 0.810 251 E CB -0.018 29.763 29.700 0.134 0.000 0.736 251 E HN 0.673 nan 8.360 nan 0.000 0.460 252 W N 0.766 122.126 121.300 0.101 0.000 2.392 252 W HA -0.101 4.560 4.660 0.003 0.000 0.279 252 W C 2.204 178.889 176.519 0.277 0.000 1.225 252 W CA 0.257 57.736 57.345 0.223 0.000 1.233 252 W CB -1.069 28.635 29.460 0.406 0.000 1.122 252 W HN -0.088 nan 8.180 nan 0.000 0.561 253 V N 0.849 121.004 119.914 0.402 0.000 2.223 253 V HA -0.296 3.825 4.120 0.003 0.000 0.244 253 V C 2.641 178.898 176.094 0.273 0.000 1.045 253 V CA 3.159 65.646 62.300 0.312 0.000 1.000 253 V CB -1.714 30.235 31.823 0.210 0.000 0.635 253 V HN 0.240 nan 8.190 nan 0.000 0.445 254 E N 0.645 120.962 120.200 0.195 0.000 2.086 254 E HA -0.364 3.988 4.350 0.003 0.000 0.200 254 E C 2.324 178.998 176.600 0.122 0.000 1.012 254 E CA 2.395 58.875 56.400 0.133 0.000 0.812 254 E CB -0.740 29.016 29.700 0.093 0.000 0.743 254 E HN 0.631 nan 8.360 nan 0.000 0.453 255 R N -1.705 118.871 120.500 0.127 0.000 2.073 255 R HA -0.074 4.268 4.340 0.003 0.000 0.229 255 R C 2.414 178.792 176.300 0.130 0.000 1.120 255 R CA 1.570 57.683 56.100 0.023 0.000 0.967 255 R CB -0.500 29.679 30.300 -0.202 0.000 0.862 255 R HN 0.576 nan 8.270 nan 0.000 0.436 256 Y N 1.451 121.905 120.300 0.257 0.000 2.181 256 Y HA -0.162 4.389 4.550 0.003 0.000 0.288 256 Y C 2.310 178.298 175.900 0.147 0.000 1.146 256 Y CA 1.572 59.847 58.100 0.292 0.000 1.164 256 Y CB -0.075 38.553 38.460 0.280 0.000 0.982 256 Y HN -0.022 nan 8.280 nan 0.000 0.515 257 R N 0.219 120.794 120.500 0.124 0.000 2.080 257 R HA -0.236 4.105 4.340 0.003 0.000 0.236 257 R C 2.445 178.694 176.300 -0.084 0.000 1.137 257 R CA 1.857 57.971 56.100 0.022 0.000 0.943 257 R CB -0.596 29.773 30.300 0.116 0.000 0.846 257 R HN 0.376 nan 8.270 nan 0.000 0.431 258 R N 1.006 121.484 120.500 -0.037 0.000 2.143 258 R HA -0.215 4.127 4.340 0.003 0.000 0.239 258 R C 1.663 177.903 176.300 -0.100 0.000 1.126 258 R CA 2.474 58.543 56.100 -0.051 0.000 0.927 258 R CB -0.414 29.869 30.300 -0.027 0.000 0.860 258 R HN 0.115 nan 8.270 nan 0.000 0.433 259 D N -0.415 119.910 120.400 -0.126 0.000 2.221 259 D HA -0.118 4.523 4.640 0.003 0.000 0.204 259 D C 1.579 177.735 176.300 -0.241 0.000 0.982 259 D CA 1.347 55.259 54.000 -0.147 0.000 0.857 259 D CB -0.157 40.588 40.800 -0.092 0.000 0.934 259 D HN 0.482 nan 8.370 nan 0.000 0.475 260 A N 0.282 122.871 122.820 -0.384 0.000 1.855 260 A HA -0.210 4.111 4.320 0.003 0.000 0.215 260 A C 2.097 179.580 177.584 -0.168 0.000 1.191 260 A CA 1.481 53.296 52.037 -0.370 0.000 0.613 260 A CB -0.719 18.007 19.000 -0.457 0.000 0.829 260 A HN 0.190 nan 8.150 nan 0.000 0.442 261 Q N -0.362 119.364 119.800 -0.123 0.000 2.118 261 Q HA -0.289 4.053 4.340 0.003 0.000 0.211 261 Q C 2.323 178.287 176.000 -0.060 0.000 0.998 261 Q CA 2.301 58.064 55.803 -0.068 0.000 0.872 261 Q CB -0.115 28.595 28.738 -0.047 0.000 0.925 261 Q HN 0.723 nan 8.270 nan 0.000 0.414 262 R N -0.283 120.175 120.500 -0.070 0.000 2.062 262 R HA -0.062 4.279 4.340 0.003 0.000 0.229 262 R C 1.192 177.461 176.300 -0.051 0.000 1.128 262 R CA 1.368 57.436 56.100 -0.054 0.000 0.960 262 R CB 0.026 30.295 30.300 -0.052 0.000 0.855 262 R HN 0.240 nan 8.270 nan 0.000 0.432 263 D N -0.741 119.619 120.400 -0.066 0.000 2.369 263 D HA 0.118 4.760 4.640 0.003 0.000 0.211 263 D C 0.261 176.535 176.300 -0.043 0.000 1.077 263 D CA 0.461 54.430 54.000 -0.052 0.000 0.842 263 D CB 0.962 41.729 40.800 -0.055 0.000 0.947 263 D HN 0.383 nan 8.370 nan 0.000 0.509 264 G N 1.657 110.427 108.800 -0.049 0.000 2.473 264 G HA2 -0.236 3.726 3.960 0.003 0.000 0.289 264 G HA3 -0.236 3.726 3.960 0.003 0.000 0.289 264 G C -0.267 174.621 174.900 -0.021 0.000 1.084 264 G CA -0.164 44.919 45.100 -0.030 0.000 1.215 264 G HN 0.262 nan 8.290 nan 0.000 0.527 265 L N 0.803 122.004 121.223 -0.036 0.000 2.354 265 L HA 0.542 4.883 4.340 0.003 0.000 0.269 265 L C -1.841 175.066 176.870 0.062 0.000 1.005 265 L CA -2.489 52.352 54.840 0.001 0.000 0.819 265 L CB 2.230 44.247 42.059 -0.070 0.000 1.311 265 L HN 0.059 nan 8.230 nan 0.000 0.423 266 P HA 0.214 nan 4.420 nan 0.000 0.268 266 P C -0.858 176.553 177.300 0.186 0.000 1.208 266 P CA 0.035 63.209 63.100 0.123 0.000 0.777 266 P CB 0.740 32.500 31.700 0.101 0.000 0.875 267 L N 0.000 121.300 121.223 0.128 0.000 2.949 267 L HA 0.000 4.342 4.340 0.003 0.000 0.249 267 L CA 0.000 54.929 54.840 0.148 0.000 0.813 267 L CB 0.000 42.124 42.059 0.108 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502