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 1h2m_1_A DATA FIRST_RESID 15 DATA SEQUENCE EPREEAGALG PAWDESQLRS YSFPTRPIPR LSQSDPRAEE LIENEEPVVL DATA SEQUENCE TDTNLVYPAL KWDLEYLQEN IGNGDFSVYS ASTHKFLYYD EKKMANFQNF DATA SEQUENCE KPRSNREEMK FHEFVEKLQD IQQRGGEERL YLQQTLNDTV GRKIVMDFLG DATA SEQUENCE FNWNWINKQQ GKRGWGQLTS NLLLIGMEGN VTPAHYDEQQ NFFAQIKGYK DATA SEQUENCE RCILFPPDQF ECLYPYPVHH PCDRQSQVDF DNPDYERFPN FQNVVGYETV DATA SEQUENCE VGPGDVLYIP MYWWHHIESL LNGGITITVN FWYKGAPTPX XXEYPLKAHQ DATA SEQUENCE KVAIMRNIEK MLGEALGNPQ EVGPLLNTMI KGRYN 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.510 176.600 -0.150 0.000 1.382 15 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 15 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 16 P HA 0.312 nan 4.420 nan 0.000 0.265 16 P C -0.119 176.924 177.300 -0.428 0.000 1.193 16 P CA -0.268 62.329 63.100 -0.839 0.000 0.765 16 P CB 0.431 31.254 31.700 -1.461 0.000 0.823 17 R N 1.703 122.045 120.500 -0.264 0.000 2.738 17 R HA 0.167 4.508 4.340 0.000 0.000 0.268 17 R C 0.417 176.627 176.300 -0.149 0.000 1.062 17 R CA -0.238 55.793 56.100 -0.114 0.000 1.158 17 R CB 0.388 30.699 30.300 0.017 0.000 1.046 17 R HN 0.474 nan 8.270 nan 0.000 0.493 18 E N 2.179 122.328 120.200 -0.085 0.000 2.197 18 E HA 0.072 4.422 4.350 0.000 0.000 0.281 18 E C -0.506 176.076 176.600 -0.029 0.000 0.995 18 E CA -0.270 56.086 56.400 -0.073 0.000 0.808 18 E CB 1.333 30.997 29.700 -0.060 0.000 1.093 18 E HN 0.405 nan 8.360 nan 0.000 0.394 19 E N 1.116 121.305 120.200 -0.019 0.000 2.360 19 E HA 0.240 4.590 4.350 0.000 0.000 0.269 19 E C -0.171 176.434 176.600 0.008 0.000 1.022 19 E CA -0.332 56.078 56.400 0.018 0.000 0.887 19 E CB 0.978 30.700 29.700 0.035 0.000 0.990 19 E HN 0.482 nan 8.360 nan 0.000 0.426 20 A N 2.217 125.046 122.820 0.015 0.000 2.565 20 A HA 0.294 4.614 4.320 0.000 0.000 0.237 20 A C 1.240 178.827 177.584 0.005 0.000 1.053 20 A CA 0.850 52.891 52.037 0.007 0.000 0.755 20 A CB -0.303 18.702 19.000 0.008 0.000 0.980 20 A HN 0.875 nan 8.150 nan 0.000 0.506 21 G N 0.576 109.376 108.800 -0.000 0.000 2.132 21 G HA2 0.195 4.155 3.960 0.000 0.000 0.234 21 G HA3 0.195 4.155 3.960 0.000 0.000 0.234 21 G C 0.949 175.847 174.900 -0.003 0.000 0.989 21 G CA 0.932 46.032 45.100 -0.000 0.000 0.676 21 G HN 2.722 nan 8.290 nan 0.000 0.522 22 A N -1.926 120.890 122.820 -0.007 0.000 2.869 22 A HA -0.198 4.122 4.320 0.000 0.000 0.280 22 A C 1.389 178.966 177.584 -0.011 0.000 1.458 22 A CA 1.692 53.721 52.037 -0.012 0.000 0.776 22 A CB -1.811 17.182 19.000 -0.012 0.000 1.028 22 A HN 1.400 nan 8.150 nan 0.000 0.547 23 L N -0.776 120.443 121.223 -0.007 0.000 2.627 23 L HA 0.401 4.741 4.340 0.000 0.000 0.233 23 L C 1.572 178.433 176.870 -0.015 0.000 1.144 23 L CA 0.668 55.507 54.840 -0.003 0.000 0.892 23 L CB -0.704 41.362 42.059 0.013 0.000 1.039 23 L HN 1.566 nan 8.230 nan 0.000 0.442 24 G N 0.637 109.418 108.800 -0.031 0.000 2.698 24 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 24 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 24 G C -2.871 171.977 174.900 -0.087 0.000 1.345 24 G CA -1.006 44.061 45.100 -0.054 0.000 0.871 24 G HN 0.017 nan 8.290 nan 0.000 0.540 25 P HA 0.472 nan 4.420 nan 0.000 0.276 25 P C 0.833 177.992 177.300 -0.235 0.000 1.230 25 P CA 0.719 63.680 63.100 -0.231 0.000 0.776 25 P CB 1.134 32.671 31.700 -0.272 0.000 0.888 26 A N 4.323 126.954 122.820 -0.315 0.000 1.933 26 A HA -0.011 4.309 4.320 0.000 0.000 0.218 26 A C 0.651 178.052 177.584 -0.305 0.000 1.175 26 A CA 1.103 52.971 52.037 -0.281 0.000 0.628 26 A CB -0.685 18.198 19.000 -0.196 0.000 0.814 26 A HN 0.755 nan 8.150 nan 0.000 0.444 27 W N -1.697 119.422 121.300 -0.302 0.000 2.923 27 W HA 0.550 5.210 4.660 0.000 0.000 0.373 27 W C -1.797 174.652 176.519 -0.117 0.000 1.205 27 W CA -0.504 56.703 57.345 -0.229 0.000 1.180 27 W CB -0.190 29.098 29.460 -0.286 0.000 1.477 27 W HN 0.286 nan 8.180 nan 0.000 0.581 28 D N -2.650 117.892 120.400 0.236 0.000 2.559 28 D HA 0.444 5.084 4.640 0.000 0.000 0.250 28 D C 0.959 177.439 176.300 0.299 0.000 1.135 28 D CA -0.096 53.976 54.000 0.119 0.000 0.955 28 D CB 1.355 42.161 40.800 0.009 0.000 1.442 28 D HN 0.457 nan 8.370 nan 0.000 0.471 29 E N 0.057 120.375 120.200 0.197 0.000 2.147 29 E HA -0.257 4.093 4.350 0.000 0.000 0.199 29 E C 1.867 178.539 176.600 0.119 0.000 1.005 29 E CA 2.287 58.796 56.400 0.182 0.000 0.810 29 E CB -1.289 28.472 29.700 0.102 0.000 0.736 29 E HN 0.575 nan 8.360 nan 0.000 0.460 30 S N -0.210 115.541 115.700 0.085 0.000 2.500 30 S HA -0.190 4.280 4.470 0.000 0.000 0.239 30 S C 1.923 176.555 174.600 0.053 0.000 0.989 30 S CA 1.389 59.619 58.200 0.050 0.000 0.951 30 S CB -0.127 63.095 63.200 0.036 0.000 0.759 30 S HN 0.681 nan 8.310 nan 0.000 0.523 31 Q N 0.108 119.962 119.800 0.090 0.000 2.403 31 Q HA 0.352 4.693 4.340 0.000 0.000 0.203 31 Q C -0.207 175.822 176.000 0.048 0.000 0.932 31 Q CA 0.074 55.923 55.803 0.076 0.000 0.945 31 Q CB 0.119 28.924 28.738 0.111 0.000 1.045 31 Q HN 0.567 nan 8.270 nan 0.000 0.511 32 L N 1.422 122.672 121.223 0.045 0.000 2.307 32 L HA 0.361 4.702 4.340 0.000 0.000 0.282 32 L C 0.225 177.074 176.870 -0.035 0.000 1.051 32 L CA -0.567 54.285 54.840 0.021 0.000 0.804 32 L CB 1.108 43.190 42.059 0.038 0.000 1.197 32 L HN 0.025 nan 8.230 nan 0.000 0.431 33 R N 1.092 121.555 120.500 -0.063 0.000 2.679 33 R HA 0.259 4.599 4.340 0.000 0.000 0.269 33 R C 0.063 176.062 176.300 -0.501 0.000 1.076 33 R CA -0.288 55.660 56.100 -0.253 0.000 1.160 33 R CB 0.953 31.108 30.300 -0.241 0.000 1.054 33 R HN 0.733 nan 8.270 nan 0.000 0.507 34 S N 0.898 116.247 115.700 -0.583 0.000 2.509 34 S HA 0.558 5.029 4.470 0.000 0.000 0.297 34 S C -1.099 173.088 174.600 -0.689 0.000 1.118 34 S CA -0.682 57.219 58.200 -0.497 0.000 1.074 34 S CB 0.911 63.972 63.200 -0.232 0.000 1.038 34 S HN 0.444 nan 8.310 nan 0.000 0.498 35 Y N 0.182 120.388 120.300 -0.158 0.000 2.669 35 Y HA 0.504 5.055 4.550 0.000 0.000 0.335 35 Y C 1.347 177.069 175.900 -0.297 0.000 1.116 35 Y CA -1.007 56.941 58.100 -0.252 0.000 1.081 35 Y CB 1.678 39.782 38.460 -0.593 0.000 1.297 35 Y HN 0.789 nan 8.280 nan 0.000 0.484 36 S N -0.246 115.470 115.700 0.027 0.000 2.593 36 S HA 0.157 4.627 4.470 0.000 0.000 0.217 36 S C -0.222 174.399 174.600 0.035 0.000 0.966 36 S CA -0.042 58.211 58.200 0.088 0.000 0.914 36 S CB -0.971 62.413 63.200 0.305 0.000 0.776 36 S HN 0.384 nan 8.310 nan 0.000 0.523 37 F N 0.685 120.669 119.950 0.057 0.000 2.561 37 F HA 0.921 5.448 4.527 0.000 0.000 0.321 37 F C -2.843 172.967 175.800 0.017 0.000 1.065 37 F CA -3.103 54.877 58.000 -0.034 0.000 0.934 37 F CB -0.027 38.883 39.000 -0.150 0.000 1.215 37 F HN -0.213 nan 8.300 nan 0.000 0.471 38 P HA 0.503 nan 4.420 nan 0.000 0.278 38 P C -1.025 176.396 177.300 0.201 0.000 1.258 38 P CA -0.318 62.858 63.100 0.127 0.000 0.811 38 P CB 1.796 33.530 31.700 0.056 0.000 1.063 39 T N -1.830 112.785 114.554 0.102 0.000 2.843 39 T HA 0.688 5.038 4.350 0.000 0.000 0.302 39 T C -0.440 174.253 174.700 -0.011 0.000 1.232 39 T CA -0.973 61.153 62.100 0.043 0.000 1.009 39 T CB 1.787 70.718 68.868 0.105 0.000 1.254 39 T HN 0.219 nan 8.240 nan 0.000 0.504 40 R N 0.676 121.132 120.500 -0.074 0.000 2.854 40 R HA 0.726 5.067 4.340 0.000 0.000 0.271 40 R C -2.954 173.385 176.300 0.066 0.000 0.996 40 R CA -2.757 53.329 56.100 -0.024 0.000 0.961 40 R CB 0.880 31.129 30.300 -0.085 0.000 1.182 40 R HN 0.502 nan 8.270 nan 0.000 0.479 41 P HA 0.305 nan 4.420 nan 0.000 0.279 41 P C -0.096 177.313 177.300 0.182 0.000 1.239 41 P CA -0.237 62.946 63.100 0.137 0.000 0.789 41 P CB 0.570 32.340 31.700 0.116 0.000 0.933 42 I N 4.345 125.014 120.570 0.164 0.000 2.519 42 I HA 0.189 4.359 4.170 0.000 0.000 0.287 42 I C -1.814 174.362 176.117 0.098 0.000 1.047 42 I CA -2.132 59.246 61.300 0.130 0.000 1.381 42 I CB 0.349 38.398 38.000 0.080 0.000 1.417 42 I HN 0.183 nan 8.210 nan 0.000 0.540 43 P HA 0.173 nan 4.420 nan 0.000 0.268 43 P C -1.100 176.235 177.300 0.058 0.000 1.205 43 P CA -0.178 62.962 63.100 0.066 0.000 0.771 43 P CB 0.412 32.144 31.700 0.053 0.000 0.858 44 R N 2.888 123.423 120.500 0.057 0.000 2.265 44 R HA 0.633 4.973 4.340 0.000 0.000 0.328 44 R C -0.433 175.885 176.300 0.031 0.000 0.969 44 R CA -0.583 55.546 56.100 0.049 0.000 0.832 44 R CB 0.825 31.161 30.300 0.059 0.000 1.139 44 R HN 0.473 nan 8.270 nan 0.000 0.457 45 L N 0.388 121.621 121.223 0.018 0.000 2.409 45 L HA 0.419 4.759 4.340 0.000 0.000 0.255 45 L C 0.031 176.888 176.870 -0.022 0.000 1.027 45 L CA -0.965 53.877 54.840 0.004 0.000 0.834 45 L CB 2.281 44.348 42.059 0.014 0.000 1.426 45 L HN 0.486 nan 8.230 nan 0.000 0.411 46 S N 0.066 115.747 115.700 -0.031 0.000 2.592 46 S HA 0.031 4.501 4.470 0.000 0.000 0.271 46 S C 0.713 175.278 174.600 -0.058 0.000 1.326 46 S CA -0.168 57.996 58.200 -0.060 0.000 1.024 46 S CB 1.160 64.328 63.200 -0.054 0.000 0.921 46 S HN 0.738 nan 8.310 nan 0.000 0.527 47 Q N 2.498 122.235 119.800 -0.106 0.000 2.224 47 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 47 Q C 1.622 177.619 176.000 -0.005 0.000 0.970 47 Q CA 2.141 57.894 55.803 -0.083 0.000 0.865 47 Q CB -0.527 28.047 28.738 -0.272 0.000 0.922 47 Q HN 0.841 nan 8.270 nan 0.000 0.445 48 S N -0.284 115.397 115.700 -0.032 0.000 2.562 48 S HA -0.006 4.465 4.470 0.000 0.000 0.221 48 S C 0.548 175.143 174.600 -0.008 0.000 0.975 48 S CA -0.025 58.167 58.200 -0.014 0.000 0.918 48 S CB 0.035 63.216 63.200 -0.031 0.000 0.772 48 S HN 0.256 nan 8.310 nan 0.000 0.531 49 D N 3.111 123.506 120.400 -0.008 0.000 2.343 49 D HA 0.226 4.866 4.640 0.000 0.000 0.255 49 D C -1.707 174.594 176.300 0.003 0.000 1.187 49 D CA -2.068 51.930 54.000 -0.004 0.000 0.875 49 D CB 1.551 42.350 40.800 -0.003 0.000 1.136 49 D HN -0.002 nan 8.370 nan 0.000 0.469 50 P HA -0.117 nan 4.420 nan 0.000 0.217 50 P C 1.135 178.436 177.300 0.002 0.000 1.148 50 P CA 1.068 64.166 63.100 -0.003 0.000 0.828 50 P CB 0.244 31.942 31.700 -0.004 0.000 0.783 51 R N -0.623 119.881 120.500 0.007 0.000 2.152 51 R HA -0.017 4.323 4.340 0.000 0.000 0.232 51 R C 2.227 178.538 176.300 0.017 0.000 1.117 51 R CA 1.296 57.404 56.100 0.013 0.000 0.981 51 R CB -0.782 29.529 30.300 0.018 0.000 0.870 51 R HN 0.171 nan 8.270 nan 0.000 0.451 52 A N 0.768 123.600 122.820 0.020 0.000 1.929 52 A HA -0.165 4.155 4.320 0.000 0.000 0.216 52 A C 1.957 179.554 177.584 0.022 0.000 1.176 52 A CA 1.243 53.299 52.037 0.033 0.000 0.628 52 A CB -0.197 18.829 19.000 0.043 0.000 0.816 52 A HN 0.198 nan 8.150 nan 0.000 0.444 53 E N 0.220 120.423 120.200 0.004 0.000 2.072 53 E HA -0.158 4.193 4.350 0.000 0.000 0.191 53 E C 1.864 178.444 176.600 -0.033 0.000 0.985 53 E CA 1.500 57.883 56.400 -0.030 0.000 0.801 53 E CB -0.172 29.503 29.700 -0.041 0.000 0.750 53 E HN 0.720 nan 8.360 nan 0.000 0.452 54 E N -0.147 120.046 120.200 -0.012 0.000 2.118 54 E HA -0.188 4.162 4.350 0.000 0.000 0.195 54 E C 2.074 178.679 176.600 0.009 0.000 0.992 54 E CA 1.039 57.437 56.400 -0.003 0.000 0.804 54 E CB -0.081 29.623 29.700 0.008 0.000 0.741 54 E HN 0.293 nan 8.360 nan 0.000 0.458 55 L N 0.404 121.637 121.223 0.017 0.000 2.027 55 L HA -0.158 4.182 4.340 0.000 0.000 0.206 55 L C 2.414 179.316 176.870 0.054 0.000 1.074 55 L CA 0.933 55.792 54.840 0.031 0.000 0.745 55 L CB -0.305 41.774 42.059 0.033 0.000 0.898 55 L HN 0.148 nan 8.230 nan 0.000 0.433 56 I N -0.255 120.323 120.570 0.012 0.000 2.226 56 I HA -0.270 3.900 4.170 0.000 0.000 0.245 56 I C 2.609 178.698 176.117 -0.046 0.000 1.100 56 I CA 1.076 62.318 61.300 -0.097 0.000 1.374 56 I CB -0.239 37.591 38.000 -0.283 0.000 1.057 56 I HN 0.266 nan 8.210 nan 0.000 0.413 57 E N 1.612 121.779 120.200 -0.056 0.000 2.118 57 E HA -0.247 4.103 4.350 0.000 0.000 0.195 57 E C 1.480 178.101 176.600 0.034 0.000 0.992 57 E CA 1.664 58.041 56.400 -0.039 0.000 0.804 57 E CB -0.287 29.386 29.700 -0.046 0.000 0.741 57 E HN 0.405 nan 8.360 nan 0.000 0.458 58 N N 0.284 119.018 118.700 0.056 0.000 2.314 58 N HA 0.054 4.794 4.740 0.000 0.000 0.200 58 N C -0.875 174.712 175.510 0.129 0.000 1.135 58 N CA 0.350 53.453 53.050 0.088 0.000 0.835 58 N CB 0.260 38.792 38.487 0.075 0.000 0.989 58 N HN 0.141 nan 8.380 nan 0.000 0.478 59 E N 0.196 120.497 120.200 0.168 0.000 2.320 59 E HA -0.229 4.121 4.350 0.000 0.000 0.234 59 E C -1.010 175.581 176.600 -0.016 0.000 1.183 59 E CA 0.623 57.132 56.400 0.182 0.000 0.713 59 E CB -1.274 28.531 29.700 0.174 0.000 1.226 59 E HN 0.542 nan 8.360 nan 0.000 0.382 60 E N 0.277 120.431 120.200 -0.077 0.000 2.238 60 E HA 0.356 4.707 4.350 0.000 0.000 0.267 60 E C -2.435 173.915 176.600 -0.416 0.000 0.887 60 E CA -2.311 53.859 56.400 -0.382 0.000 0.769 60 E CB 2.014 31.631 29.700 -0.139 0.000 1.187 60 E HN -0.071 nan 8.360 nan 0.000 0.416 61 P HA 0.077 nan 4.420 nan 0.000 0.272 61 P C -0.758 176.447 177.300 -0.159 0.000 1.223 61 P CA -0.153 62.644 63.100 -0.506 0.000 0.784 61 P CB 0.919 32.250 31.700 -0.615 0.000 0.923 62 V N 2.583 122.497 119.914 0.001 0.000 3.000 62 V HA 0.252 4.372 4.120 0.000 0.000 0.300 62 V C -1.281 174.872 176.094 0.098 0.000 1.251 62 V CA -0.808 61.527 62.300 0.059 0.000 0.972 62 V CB 2.590 34.470 31.823 0.095 0.000 1.065 62 V HN 0.181 nan 8.190 nan 0.000 0.431 63 V N 7.210 127.167 119.914 0.072 0.000 2.370 63 V HA 0.491 4.612 4.120 0.000 0.000 0.279 63 V C -0.015 176.107 176.094 0.047 0.000 1.029 63 V CA -0.410 61.934 62.300 0.074 0.000 0.870 63 V CB 1.378 33.242 31.823 0.070 0.000 0.984 63 V HN 0.688 nan 8.190 nan 0.000 0.451 64 L N 4.992 126.228 121.223 0.022 0.000 2.275 64 L HA 0.382 4.722 4.340 0.000 0.000 0.288 64 L C 1.398 178.199 176.870 -0.114 0.000 1.046 64 L CA -0.261 54.540 54.840 -0.065 0.000 0.805 64 L CB 1.733 43.706 42.059 -0.145 0.000 1.193 64 L HN 0.833 nan 8.230 nan 0.000 0.426 65 T N -3.351 111.138 114.554 -0.109 0.000 3.057 65 T HA 0.011 4.362 4.350 0.000 0.000 0.254 65 T C 0.520 175.127 174.700 -0.155 0.000 1.094 65 T CA 0.271 62.311 62.100 -0.100 0.000 1.088 65 T CB -0.061 68.774 68.868 -0.054 0.000 0.934 65 T HN 0.660 nan 8.240 nan 0.000 0.497 66 D N 1.196 121.464 120.400 -0.221 0.000 2.819 66 D HA 0.102 4.742 4.640 0.000 0.000 0.326 66 D C 1.283 177.346 176.300 -0.395 0.000 1.408 66 D CA -0.008 53.839 54.000 -0.256 0.000 0.811 66 D CB -0.334 40.348 40.800 -0.197 0.000 1.148 66 D HN 0.393 nan 8.370 nan 0.000 0.457 67 T N -3.181 111.037 114.554 -0.560 0.000 2.985 67 T HA -0.098 4.252 4.350 0.000 0.000 0.266 67 T C 1.068 175.397 174.700 -0.618 0.000 1.076 67 T CA 0.337 61.912 62.100 -0.875 0.000 1.135 67 T CB -0.366 67.705 68.868 -1.329 0.000 0.890 67 T HN 0.140 nan 8.240 nan 0.000 0.480 68 N N 0.051 118.489 118.700 -0.437 0.000 2.741 68 N HA -0.147 4.593 4.740 0.000 0.000 0.251 68 N C 0.703 176.016 175.510 -0.328 0.000 1.112 68 N CA 0.789 53.657 53.050 -0.304 0.000 0.750 68 N CB -1.507 36.805 38.487 -0.291 0.000 1.119 68 N HN 0.386 nan 8.380 nan 0.000 0.561 69 L N 1.160 122.095 121.223 -0.479 0.000 2.013 69 L HA -0.134 4.206 4.340 0.000 0.000 0.212 69 L C 1.718 178.226 176.870 -0.604 0.000 1.073 69 L CA 2.436 56.944 54.840 -0.553 0.000 0.753 69 L CB -0.192 41.469 42.059 -0.663 0.000 0.890 69 L HN 0.279 nan 8.230 nan 0.000 0.432 70 V N -4.075 115.479 119.914 -0.599 0.000 2.854 70 V HA 0.141 4.261 4.120 0.000 0.000 0.366 70 V C 1.519 177.355 176.094 -0.430 0.000 1.322 70 V CA -0.341 61.471 62.300 -0.814 0.000 1.243 70 V CB -1.366 29.850 31.823 -1.012 0.000 1.337 70 V HN 0.448 nan 8.190 nan 0.000 0.585 71 Y N 3.140 123.237 120.300 -0.339 0.000 2.062 71 Y HA -0.150 4.399 4.550 -0.002 0.000 0.273 71 Y C -0.668 175.115 175.900 -0.195 0.000 1.206 71 Y CA 2.922 60.881 58.100 -0.235 0.000 1.125 71 Y CB -1.532 36.824 38.460 -0.174 0.000 0.951 71 Y HN 0.413 nan 8.280 nan 0.000 0.501 72 P HA -0.036 nan 4.420 nan 0.000 0.226 72 P C 0.906 177.922 177.300 -0.474 0.000 1.153 72 P CA 1.923 64.792 63.100 -0.385 0.000 0.777 72 P CB -0.261 31.443 31.700 0.006 0.000 0.794 73 A N -0.916 121.508 122.820 -0.660 0.000 2.218 73 A HA 0.061 4.381 4.320 0.000 0.000 0.209 73 A C 1.852 178.889 177.584 -0.912 0.000 1.168 73 A CA 0.246 51.427 52.037 -1.426 0.000 0.804 73 A CB -1.213 16.724 19.000 -1.773 0.000 0.834 73 A HN 0.113 nan 8.150 nan 0.000 0.482 74 L N -0.111 120.756 121.223 -0.592 0.000 2.353 74 L HA -0.189 4.151 4.340 0.000 0.000 0.220 74 L C 2.416 179.122 176.870 -0.274 0.000 1.133 74 L CA 1.742 56.353 54.840 -0.381 0.000 0.798 74 L CB -0.358 41.512 42.059 -0.316 0.000 0.922 74 L HN 0.614 nan 8.230 nan 0.000 0.445 75 K N -1.628 118.587 120.400 -0.308 0.000 2.400 75 K HA -0.059 4.261 4.320 0.000 0.000 0.194 75 K C 0.048 176.598 176.600 -0.082 0.000 1.033 75 K CA -0.355 55.810 56.287 -0.204 0.000 1.021 75 K CB -0.074 32.260 32.500 -0.278 0.000 0.808 75 K HN -0.038 nan 8.250 nan 0.000 0.505 76 W N 4.077 125.216 121.300 -0.268 0.000 2.231 76 W HA 0.032 4.692 4.660 0.000 0.000 0.341 76 W C 0.212 176.718 176.519 -0.021 0.000 1.298 76 W CA -0.303 56.965 57.345 -0.130 0.000 1.266 76 W CB 0.037 29.499 29.460 0.003 0.000 1.172 76 W HN 0.390 nan 8.180 nan 0.000 0.568 77 D N -0.568 119.991 120.400 0.265 0.000 2.692 77 D HA 0.197 4.837 4.640 0.000 0.000 0.303 77 D C 0.462 176.881 176.300 0.198 0.000 1.278 77 D CA -0.792 53.326 54.000 0.196 0.000 0.852 77 D CB 0.378 41.258 40.800 0.134 0.000 1.375 77 D HN 0.169 nan 8.370 nan 0.000 0.453 78 L N -0.338 120.996 121.223 0.184 0.000 2.079 78 L HA -0.104 4.236 4.340 0.000 0.000 0.210 78 L C 2.421 179.400 176.870 0.182 0.000 1.081 78 L CA 1.691 56.667 54.840 0.227 0.000 0.752 78 L CB -0.395 41.752 42.059 0.146 0.000 0.896 78 L HN 0.620 nan 8.230 nan 0.000 0.433 79 E N -0.080 120.198 120.200 0.131 0.000 2.031 79 E HA -0.299 4.051 4.350 0.000 0.000 0.193 79 E C 2.259 178.910 176.600 0.084 0.000 0.994 79 E CA 1.580 58.039 56.400 0.099 0.000 0.800 79 E CB -0.262 29.491 29.700 0.088 0.000 0.752 79 E HN 0.450 nan 8.360 nan 0.000 0.447 80 Y N 1.055 121.342 120.300 -0.022 0.000 2.181 80 Y HA -0.194 4.357 4.550 0.002 0.000 0.288 80 Y C 1.957 177.731 175.900 -0.210 0.000 1.146 80 Y CA 1.656 59.711 58.100 -0.075 0.000 1.164 80 Y CB -0.072 38.372 38.460 -0.027 0.000 0.982 80 Y HN 0.051 nan 8.280 nan 0.000 0.515 81 L N -0.101 121.016 121.223 -0.176 0.000 2.072 81 L HA -0.216 4.124 4.340 0.000 0.000 0.205 81 L C 2.633 179.093 176.870 -0.684 0.000 1.079 81 L CA 1.762 56.248 54.840 -0.589 0.000 0.752 81 L CB -0.717 40.920 42.059 -0.702 0.000 0.906 81 L HN 0.269 nan 8.230 nan 0.000 0.436 82 Q N 0.499 120.116 119.800 -0.305 0.000 2.096 82 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 82 Q C 2.059 177.976 176.000 -0.139 0.000 0.982 82 Q CA 1.981 57.750 55.803 -0.057 0.000 0.850 82 Q CB 0.033 28.879 28.738 0.181 0.000 0.901 82 Q HN 0.319 nan 8.270 nan 0.000 0.422 83 E N -0.014 120.075 120.200 -0.184 0.000 2.150 83 E HA -0.113 4.238 4.350 0.000 0.000 0.193 83 E C 0.844 177.276 176.600 -0.280 0.000 0.985 83 E CA 1.424 57.707 56.400 -0.196 0.000 0.814 83 E CB 0.214 29.806 29.700 -0.180 0.000 0.752 83 E HN 0.447 nan 8.360 nan 0.000 0.466 84 N N -0.742 117.700 118.700 -0.430 0.000 2.193 84 N HA 0.091 4.831 4.740 0.000 0.000 0.210 84 N C 0.934 176.231 175.510 -0.356 0.000 1.215 84 N CA -0.004 52.789 53.050 -0.427 0.000 0.901 84 N CB 0.495 38.585 38.487 -0.662 0.000 1.060 84 N HN 0.176 nan 8.380 nan 0.000 0.508 85 I N 1.012 121.341 120.570 -0.403 0.000 3.564 85 I HA 0.065 4.235 4.170 0.000 0.000 0.294 85 I C 0.702 176.757 176.117 -0.103 0.000 1.289 85 I CA 0.217 61.328 61.300 -0.315 0.000 1.325 85 I CB -0.322 37.363 38.000 -0.525 0.000 1.039 85 I HN 0.106 nan 8.210 nan 0.000 0.474 86 G N 0.143 108.893 108.800 -0.083 0.000 2.660 86 G HA2 -0.283 3.677 3.960 0.000 0.000 0.247 86 G HA3 -0.283 3.677 3.960 0.000 0.000 0.247 86 G C 0.025 174.973 174.900 0.079 0.000 1.328 86 G CA -0.061 45.033 45.100 -0.010 0.000 0.884 86 G HN 0.286 nan 8.290 nan 0.000 0.531 87 N N -0.091 118.652 118.700 0.072 0.000 2.275 87 N HA 0.635 5.375 4.740 0.000 0.000 0.236 87 N C 1.171 176.740 175.510 0.099 0.000 1.154 87 N CA 1.198 54.315 53.050 0.111 0.000 0.866 87 N CB 0.798 39.325 38.487 0.066 0.000 1.093 87 N HN 1.867 nan 8.380 nan 0.000 0.515 88 G N -0.384 108.455 108.800 0.065 0.000 2.636 88 G HA2 0.359 4.319 3.960 0.000 0.000 0.246 88 G HA3 0.359 4.319 3.960 0.000 0.000 0.246 88 G C -0.686 174.184 174.900 -0.050 0.000 1.216 88 G CA -0.078 44.984 45.100 -0.063 0.000 0.854 88 G HN 0.363 nan 8.290 nan 0.000 0.572 89 D N -0.508 119.810 120.400 -0.137 0.000 2.345 89 D HA 0.392 5.032 4.640 0.000 0.000 0.247 89 D C -0.564 175.578 176.300 -0.264 0.000 1.108 89 D CA 0.532 54.487 54.000 -0.076 0.000 0.894 89 D CB 1.024 41.780 40.800 -0.073 0.000 1.203 89 D HN 0.058 nan 8.370 nan 0.000 0.430 90 F N 0.365 120.294 119.950 -0.034 0.000 2.493 90 F HA 0.227 4.754 4.527 0.001 0.000 0.329 90 F C 0.627 176.350 175.800 -0.129 0.000 1.126 90 F CA -0.838 57.121 58.000 -0.067 0.000 0.937 90 F CB 1.428 40.392 39.000 -0.060 0.000 1.146 90 F HN -0.017 nan 8.300 nan 0.000 0.442 91 S N 2.539 118.231 115.700 -0.013 0.000 2.488 91 S HA 0.469 4.940 4.470 0.000 0.000 0.278 91 S C -0.333 174.149 174.600 -0.197 0.000 1.259 91 S CA -0.510 57.603 58.200 -0.145 0.000 1.061 91 S CB 0.607 63.708 63.200 -0.165 0.000 0.910 91 S HN 0.342 nan 8.310 nan 0.000 0.491 92 V N 4.535 124.282 119.914 -0.278 0.000 2.525 92 V HA 0.355 4.475 4.120 0.000 0.000 0.299 92 V C -1.150 174.797 176.094 -0.246 0.000 1.034 92 V CA -0.824 61.353 62.300 -0.205 0.000 0.863 92 V CB 1.072 32.842 31.823 -0.088 0.000 0.999 92 V HN 0.783 nan 8.190 nan 0.000 0.423 93 Y N 2.024 122.403 120.300 0.131 0.000 2.320 93 Y HA 0.616 5.167 4.550 0.000 0.000 0.324 93 Y C 0.766 176.909 175.900 0.405 0.000 1.190 93 Y CA 0.019 58.281 58.100 0.271 0.000 1.215 93 Y CB 1.898 40.585 38.460 0.379 0.000 1.221 93 Y HN 0.595 nan 8.280 nan 0.000 0.486 94 S N 1.651 117.638 115.700 0.478 0.000 2.526 94 S HA 0.924 5.394 4.470 0.000 0.000 0.293 94 S C -1.146 173.582 174.600 0.214 0.000 1.092 94 S CA -0.284 58.125 58.200 0.348 0.000 0.980 94 S CB 0.806 64.120 63.200 0.190 0.000 1.048 94 S HN 0.900 nan 8.310 nan 0.000 0.483 95 A N 2.035 124.908 122.820 0.088 0.000 2.606 95 A HA 0.735 5.055 4.320 0.000 0.000 0.293 95 A C 0.069 177.604 177.584 -0.081 0.000 1.082 95 A CA -0.309 51.636 52.037 -0.154 0.000 0.685 95 A CB 1.277 19.859 19.000 -0.697 0.000 1.284 95 A HN 0.908 nan 8.150 nan 0.000 0.408 96 S N -0.276 115.368 115.700 -0.094 0.000 2.557 96 S HA 0.328 4.799 4.470 0.000 0.000 0.223 96 S C 0.569 175.145 174.600 -0.039 0.000 0.969 96 S CA 0.887 59.064 58.200 -0.039 0.000 0.927 96 S CB -0.342 62.841 63.200 -0.028 0.000 0.806 96 S HN 1.341 nan 8.310 nan 0.000 0.489 97 T N -0.221 114.269 114.554 -0.106 0.000 2.907 97 T HA 0.331 4.681 4.350 0.000 0.000 0.290 97 T C 1.025 175.683 174.700 -0.070 0.000 1.066 97 T CA -0.545 61.508 62.100 -0.079 0.000 1.012 97 T CB 1.032 69.796 68.868 -0.173 0.000 1.184 97 T HN 0.430 nan 8.240 nan 0.000 0.522 98 H N 0.918 120.011 119.070 0.039 0.000 2.546 98 H HA 0.268 4.824 4.556 0.000 0.000 0.277 98 H C 0.004 175.436 175.328 0.174 0.000 1.004 98 H CA 0.124 56.251 56.048 0.132 0.000 1.231 98 H CB 0.026 29.879 29.762 0.153 0.000 1.382 98 H HN 0.323 nan 8.280 nan 0.000 0.580 99 K N 1.039 121.235 120.400 -0.340 0.000 2.267 99 K HA 0.166 4.486 4.320 0.000 0.000 0.282 99 K C -1.193 175.331 176.600 -0.127 0.000 1.078 99 K CA -0.597 55.591 56.287 -0.165 0.000 0.903 99 K CB 0.600 32.944 32.500 -0.260 0.000 1.111 99 K HN 0.021 nan 8.250 nan 0.000 0.475 100 F N 3.815 123.804 119.950 0.065 0.000 2.509 100 F HA 0.131 4.659 4.527 0.001 0.000 0.344 100 F C 0.231 176.036 175.800 0.009 0.000 1.197 100 F CA -0.923 57.115 58.000 0.064 0.000 1.294 100 F CB 0.110 39.190 39.000 0.132 0.000 1.643 100 F HN 0.339 nan 8.300 nan 0.000 0.596 101 L N 2.826 124.118 121.223 0.115 0.000 2.584 101 L HA -0.037 4.303 4.340 0.000 0.000 0.272 101 L C -0.227 176.712 176.870 0.115 0.000 1.195 101 L CA -0.018 54.888 54.840 0.111 0.000 0.920 101 L CB -0.488 41.639 42.059 0.114 0.000 1.173 101 L HN 0.383 nan 8.230 nan 0.000 0.489 102 Y N 6.617 126.862 120.300 -0.092 0.000 2.511 102 Y HA 0.349 4.899 4.550 0.000 0.000 0.332 102 Y C -0.662 175.188 175.900 -0.083 0.000 1.177 102 Y CA -0.079 57.889 58.100 -0.220 0.000 1.422 102 Y CB 0.216 38.469 38.460 -0.345 0.000 1.271 102 Y HN 0.586 nan 8.280 nan 0.000 0.550 103 Y N 2.499 122.115 120.300 -1.140 0.000 2.534 103 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 103 Y C -1.549 173.789 175.900 -0.937 0.000 1.031 103 Y CA -1.863 55.725 58.100 -0.854 0.000 1.022 103 Y CB 1.060 39.300 38.460 -0.367 0.000 1.292 103 Y HN 0.512 nan 8.280 nan 0.000 0.459 104 D N 2.363 122.502 120.400 -0.435 0.000 2.359 104 D HA 0.182 4.822 4.640 0.000 0.000 0.230 104 D C 0.361 176.612 176.300 -0.081 0.000 1.118 104 D CA -0.082 53.766 54.000 -0.254 0.000 0.844 104 D CB 1.271 42.003 40.800 -0.113 0.000 1.059 104 D HN 0.868 nan 8.370 nan 0.000 0.493 105 E N 1.480 121.655 120.200 -0.042 0.000 2.118 105 E HA -0.178 4.173 4.350 0.000 0.000 0.195 105 E C 1.588 178.207 176.600 0.033 0.000 0.992 105 E CA 1.020 57.458 56.400 0.063 0.000 0.804 105 E CB 0.332 30.064 29.700 0.054 0.000 0.741 105 E HN 0.260 nan 8.360 nan 0.000 0.458 106 K N 0.557 120.961 120.400 0.007 0.000 2.280 106 K HA -0.100 4.221 4.320 0.000 0.000 0.202 106 K C 1.694 178.308 176.600 0.023 0.000 1.047 106 K CA 0.967 57.263 56.287 0.015 0.000 0.942 106 K CB -0.160 32.345 32.500 0.009 0.000 0.739 106 K HN 0.195 nan 8.250 nan 0.000 0.457 107 K N -0.429 119.974 120.400 0.005 0.000 2.374 107 K HA 0.286 4.607 4.320 0.000 0.000 0.196 107 K C 1.840 178.456 176.600 0.027 0.000 1.023 107 K CA 0.067 56.364 56.287 0.016 0.000 1.103 107 K CB 0.076 32.548 32.500 -0.046 0.000 0.848 107 K HN 0.201 nan 8.250 nan 0.000 0.528 108 M N 0.261 119.877 119.600 0.027 0.000 2.159 108 M HA -0.148 4.332 4.480 0.000 0.000 0.263 108 M C 2.341 178.698 176.300 0.095 0.000 1.063 108 M CA 1.497 56.834 55.300 0.061 0.000 1.110 108 M CB -0.361 32.288 32.600 0.083 0.000 1.374 108 M HN 0.196 nan 8.290 nan 0.000 0.411 109 A N 0.977 123.842 122.820 0.074 0.000 1.940 109 A HA -0.171 4.149 4.320 0.000 0.000 0.219 109 A C 1.738 179.356 177.584 0.056 0.000 1.176 109 A CA 1.789 53.860 52.037 0.056 0.000 0.631 109 A CB -0.730 18.292 19.000 0.037 0.000 0.814 109 A HN 0.502 nan 8.150 nan 0.000 0.446 110 N N -1.432 117.328 118.700 0.101 0.000 2.521 110 N HA 0.061 4.802 4.740 0.000 0.000 0.188 110 N C -0.794 174.665 175.510 -0.084 0.000 1.146 110 N CA 0.595 53.670 53.050 0.043 0.000 0.893 110 N CB -0.020 38.544 38.487 0.128 0.000 0.975 110 N HN 0.424 nan 8.380 nan 0.000 0.451 111 F N 0.736 120.674 119.950 -0.019 0.000 2.646 111 F HA 0.284 4.811 4.527 0.001 0.000 0.336 111 F C 1.070 176.889 175.800 0.032 0.000 1.437 111 F CA -0.704 57.296 58.000 0.000 0.000 1.142 111 F CB 0.811 39.760 39.000 -0.085 0.000 1.530 111 F HN -0.285 nan 8.300 nan 0.000 0.591 112 Q N -0.006 119.853 119.800 0.098 0.000 2.217 112 Q HA -0.187 4.153 4.340 0.000 0.000 0.209 112 Q C 1.109 177.162 176.000 0.088 0.000 0.988 112 Q CA 1.337 57.183 55.803 0.071 0.000 0.878 112 Q CB -0.093 28.658 28.738 0.023 0.000 0.909 112 Q HN 0.453 nan 8.270 nan 0.000 0.424 113 N N -0.169 118.606 118.700 0.126 0.000 2.461 113 N HA -0.012 4.728 4.740 0.000 0.000 0.188 113 N C -0.311 175.298 175.510 0.164 0.000 1.134 113 N CA 0.007 53.129 53.050 0.120 0.000 0.878 113 N CB -0.115 38.447 38.487 0.125 0.000 0.972 113 N HN 0.123 nan 8.380 nan 0.000 0.456 114 F N 2.148 122.125 119.950 0.045 0.000 2.420 114 F HA 0.437 4.964 4.527 0.000 0.000 0.352 114 F C 0.309 176.054 175.800 -0.093 0.000 1.108 114 F CA -0.906 57.083 58.000 -0.018 0.000 1.162 114 F CB 0.340 39.262 39.000 -0.131 0.000 1.118 114 F HN -0.203 nan 8.300 nan 0.000 0.510 115 K N 7.090 126.944 120.400 -0.910 0.000 2.464 115 K HA 0.559 4.879 4.320 0.000 0.000 0.252 115 K C -3.002 172.959 176.600 -1.065 0.000 1.000 115 K CA -1.842 53.992 56.287 -0.755 0.000 0.951 115 K CB -0.131 32.148 32.500 -0.367 0.000 1.183 115 K HN 0.528 nan 8.250 nan 0.000 0.445 116 P HA 0.251 nan 4.420 nan 0.000 0.268 116 P C 0.949 177.963 177.300 -0.477 0.000 1.205 116 P CA -0.198 62.341 63.100 -0.935 0.000 0.771 116 P CB 1.291 32.386 31.700 -1.008 0.000 0.858 117 R N 0.760 121.073 120.500 -0.313 0.000 2.275 117 R HA 0.157 4.497 4.340 0.000 0.000 0.199 117 R C 1.128 177.351 176.300 -0.128 0.000 0.989 117 R CA 1.123 57.108 56.100 -0.191 0.000 1.016 117 R CB -0.943 29.265 30.300 -0.154 0.000 0.918 117 R HN 0.732 nan 8.270 nan 0.000 0.473 118 S N 0.071 115.745 115.700 -0.044 0.000 2.542 118 S HA 0.636 5.106 4.470 0.000 0.000 0.293 118 S C -1.190 173.573 174.600 0.272 0.000 1.089 118 S CA -0.993 57.271 58.200 0.106 0.000 0.961 118 S CB 1.773 65.066 63.200 0.155 0.000 1.062 118 S HN 0.384 nan 8.310 nan 0.000 0.483 119 N N 1.307 120.166 118.700 0.265 0.000 2.319 119 N HA 0.390 5.131 4.740 0.000 0.000 0.305 119 N C -0.992 174.659 175.510 0.235 0.000 1.103 119 N CA -0.707 52.495 53.050 0.254 0.000 0.815 119 N CB 2.040 40.596 38.487 0.115 0.000 1.288 119 N HN 0.679 nan 8.380 nan 0.000 0.493 120 R N 0.848 121.418 120.500 0.116 0.000 2.368 120 R HA 0.252 4.592 4.340 0.000 0.000 0.302 120 R C -0.772 175.450 176.300 -0.130 0.000 1.002 120 R CA -0.307 55.660 56.100 -0.223 0.000 0.929 120 R CB 0.940 31.071 30.300 -0.282 0.000 1.073 120 R HN 0.682 nan 8.270 nan 0.000 0.464 121 E N 2.568 122.668 120.200 -0.167 0.000 2.272 121 E HA 0.174 4.524 4.350 0.000 0.000 0.269 121 E C -1.282 175.259 176.600 -0.098 0.000 0.877 121 E CA -0.740 55.609 56.400 -0.085 0.000 0.755 121 E CB 1.450 31.131 29.700 -0.033 0.000 1.192 121 E HN 0.436 nan 8.360 nan 0.000 0.422 122 E N 4.744 124.906 120.200 -0.062 0.000 2.197 122 E HA 0.372 4.723 4.350 0.000 0.000 0.281 122 E C -0.166 176.427 176.600 -0.011 0.000 0.995 122 E CA -0.237 56.136 56.400 -0.044 0.000 0.808 122 E CB 1.406 31.081 29.700 -0.042 0.000 1.093 122 E HN 0.613 nan 8.360 nan 0.000 0.394 123 M N -0.139 119.475 119.600 0.024 0.000 2.813 123 M HA 0.542 5.023 4.480 0.000 0.000 0.270 123 M C -0.857 175.508 176.300 0.109 0.000 1.267 123 M CA -1.191 54.127 55.300 0.030 0.000 0.822 123 M CB 1.835 34.431 32.600 -0.008 0.000 1.671 123 M HN -0.158 nan 8.290 nan 0.000 0.468 124 K N 0.538 120.973 120.400 0.058 0.000 2.126 124 K HA 0.293 4.613 4.320 0.000 0.000 0.257 124 K C 0.266 176.906 176.600 0.067 0.000 1.007 124 K CA -0.247 56.127 56.287 0.145 0.000 0.928 124 K CB 0.905 33.473 32.500 0.113 0.000 1.013 124 K HN 0.750 nan 8.250 nan 0.000 0.473 125 F N 1.961 121.909 119.950 -0.003 0.000 2.126 125 F HA -0.264 4.263 4.527 0.000 0.000 0.299 125 F C 2.511 178.283 175.800 -0.048 0.000 1.096 125 F CA 2.272 60.155 58.000 -0.195 0.000 1.255 125 F CB -0.208 38.568 39.000 -0.373 0.000 0.997 125 F HN 0.838 nan 8.300 nan 0.000 0.479 126 H N -1.251 117.911 119.070 0.153 0.000 2.421 126 H HA -0.085 4.471 4.556 0.000 0.000 0.298 126 H C 1.771 177.090 175.328 -0.015 0.000 1.087 126 H CA 1.867 57.955 56.048 0.067 0.000 1.330 126 H CB -0.869 28.933 29.762 0.065 0.000 1.388 126 H HN 0.418 nan 8.280 nan 0.000 0.526 127 E N -0.196 119.590 120.200 -0.689 0.000 2.106 127 E HA -0.114 4.236 4.350 0.000 0.000 0.192 127 E C 1.670 178.144 176.600 -0.211 0.000 0.984 127 E CA 0.973 57.097 56.400 -0.461 0.000 0.806 127 E CB -0.222 29.248 29.700 -0.383 0.000 0.750 127 E HN 0.518 nan 8.360 nan 0.000 0.458 128 F N 1.636 121.370 119.950 -0.360 0.000 2.102 128 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 128 F C 2.015 177.624 175.800 -0.319 0.000 1.105 128 F CA 1.034 58.818 58.000 -0.360 0.000 1.239 128 F CB -0.447 38.215 39.000 -0.564 0.000 0.991 128 F HN -0.229 nan 8.300 nan 0.000 0.474 129 V N 0.804 120.347 119.914 -0.619 0.000 2.343 129 V HA -0.293 3.828 4.120 0.000 0.000 0.247 129 V C 2.320 178.204 176.094 -0.350 0.000 1.051 129 V CA 2.309 64.266 62.300 -0.573 0.000 1.036 129 V CB -0.853 30.824 31.823 -0.243 0.000 0.654 129 V HN 0.358 nan 8.190 nan 0.000 0.451 130 E N -0.109 119.965 120.200 -0.210 0.000 2.031 130 E HA -0.230 4.120 4.350 0.000 0.000 0.193 130 E C 2.386 178.902 176.600 -0.141 0.000 0.994 130 E CA 1.254 57.582 56.400 -0.119 0.000 0.800 130 E CB -0.203 29.469 29.700 -0.046 0.000 0.752 130 E HN 0.457 nan 8.360 nan 0.000 0.447 131 K N 0.574 120.876 120.400 -0.163 0.000 2.074 131 K HA -0.177 4.143 4.320 0.000 0.000 0.209 131 K C 2.230 178.735 176.600 -0.157 0.000 1.048 131 K CA 1.056 57.270 56.287 -0.122 0.000 0.926 131 K CB -0.259 32.197 32.500 -0.074 0.000 0.713 131 K HN 0.161 nan 8.250 nan 0.000 0.444 132 L N 0.663 121.706 121.223 -0.301 0.000 2.042 132 L HA -0.289 4.051 4.340 0.000 0.000 0.210 132 L C 3.108 179.881 176.870 -0.160 0.000 1.076 132 L CA 1.966 56.644 54.840 -0.271 0.000 0.749 132 L CB -0.947 40.841 42.059 -0.453 0.000 0.893 132 L HN 0.366 nan 8.230 nan 0.000 0.432 133 Q N -0.216 119.492 119.800 -0.155 0.000 2.050 133 Q HA -0.303 4.037 4.340 0.000 0.000 0.202 133 Q C 1.891 177.855 176.000 -0.059 0.000 0.980 133 Q CA 2.023 57.772 55.803 -0.091 0.000 0.840 133 Q CB -0.959 27.732 28.738 -0.078 0.000 0.898 133 Q HN 0.509 nan 8.270 nan 0.000 0.424 134 D N 0.011 120.377 120.400 -0.057 0.000 2.144 134 D HA -0.084 4.556 4.640 0.000 0.000 0.199 134 D C 1.766 178.052 176.300 -0.023 0.000 0.984 134 D CA 1.185 55.166 54.000 -0.032 0.000 0.834 134 D CB -0.210 40.574 40.800 -0.027 0.000 0.955 134 D HN 0.611 nan 8.370 nan 0.000 0.465 135 I N 0.425 120.979 120.570 -0.027 0.000 2.163 135 I HA -0.289 3.881 4.170 0.000 0.000 0.240 135 I C 3.037 179.150 176.117 -0.008 0.000 1.081 135 I CA 1.653 62.947 61.300 -0.010 0.000 1.353 135 I CB -0.817 37.181 38.000 -0.003 0.000 1.054 135 I HN 0.103 nan 8.210 nan 0.000 0.407 136 Q N 0.652 120.441 119.800 -0.018 0.000 2.014 136 Q HA -0.352 3.988 4.340 0.000 0.000 0.207 136 Q C 2.340 178.335 176.000 -0.007 0.000 0.993 136 Q CA 3.086 58.882 55.803 -0.012 0.000 0.850 136 Q CB -1.717 27.008 28.738 -0.021 0.000 0.916 136 Q HN 0.659 nan 8.270 nan 0.000 0.417 137 Q N 0.981 120.775 119.800 -0.011 0.000 2.096 137 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 137 Q C 2.030 178.029 176.000 -0.002 0.000 0.982 137 Q CA 2.082 57.881 55.803 -0.007 0.000 0.850 137 Q CB -0.667 28.065 28.738 -0.009 0.000 0.901 137 Q HN 0.945 nan 8.270 nan 0.000 0.422 138 R N -0.592 119.907 120.500 -0.002 0.000 2.335 138 R HA 0.322 4.662 4.340 0.000 0.000 0.223 138 R C 1.374 177.677 176.300 0.006 0.000 0.940 138 R CA 0.574 56.675 56.100 0.002 0.000 1.086 138 R CB -0.670 29.631 30.300 0.002 0.000 1.073 138 R HN 0.649 nan 8.270 nan 0.000 0.504 139 G N 0.818 109.622 108.800 0.006 0.000 2.361 139 G HA2 -0.309 3.651 3.960 0.000 0.000 0.294 139 G HA3 -0.309 3.651 3.960 0.000 0.000 0.294 139 G C 0.393 175.302 174.900 0.015 0.000 1.004 139 G CA 0.314 45.420 45.100 0.011 0.000 0.870 139 G HN 0.695 nan 8.290 nan 0.000 0.510 140 G N -1.350 107.460 108.800 0.016 0.000 2.594 140 G HA2 0.471 4.431 3.960 0.000 0.000 0.243 140 G HA3 0.471 4.431 3.960 0.000 0.000 0.243 140 G C 0.675 175.593 174.900 0.030 0.000 1.229 140 G CA -0.129 44.983 45.100 0.021 0.000 0.843 140 G HN 0.196 nan 8.290 nan 0.000 0.578 141 E N -0.327 119.894 120.200 0.035 0.000 2.472 141 E HA 0.015 4.365 4.350 0.000 0.000 0.196 141 E C 1.012 177.648 176.600 0.060 0.000 1.033 141 E CA -0.089 56.338 56.400 0.046 0.000 0.886 141 E CB 0.211 29.936 29.700 0.041 0.000 0.944 141 E HN 0.723 nan 8.360 nan 0.000 0.492 142 E N 1.274 121.508 120.200 0.057 0.000 2.459 142 E HA -0.017 4.333 4.350 0.000 0.000 0.264 142 E C -0.288 176.381 176.600 0.115 0.000 1.055 142 E CA 0.438 56.884 56.400 0.076 0.000 0.957 142 E CB 0.571 30.311 29.700 0.067 0.000 0.952 142 E HN -0.080 nan 8.360 nan 0.000 0.448 143 R N 2.965 123.570 120.500 0.174 0.000 2.686 143 R HA 0.521 4.861 4.340 0.000 0.000 0.283 143 R C -0.923 175.632 176.300 0.426 0.000 0.978 143 R CA -0.771 55.497 56.100 0.281 0.000 0.897 143 R CB 1.337 31.855 30.300 0.364 0.000 1.192 143 R HN 0.435 nan 8.270 nan 0.000 0.457 144 L N 1.979 123.420 121.223 0.363 0.000 2.370 144 L HA 0.549 4.889 4.340 0.000 0.000 0.266 144 L C -1.404 175.588 176.870 0.205 0.000 1.002 144 L CA -1.083 53.980 54.840 0.371 0.000 0.818 144 L CB 1.770 44.032 42.059 0.339 0.000 1.325 144 L HN 0.503 nan 8.230 nan 0.000 0.418 145 Y N 2.940 123.219 120.300 -0.036 0.000 2.315 145 Y HA 0.411 4.961 4.550 0.000 0.000 0.324 145 Y C -0.959 174.869 175.900 -0.119 0.000 1.062 145 Y CA -1.062 56.876 58.100 -0.272 0.000 1.159 145 Y CB 1.795 39.703 38.460 -0.920 0.000 1.145 145 Y HN 0.409 nan 8.280 nan 0.000 0.442 146 L N 6.086 127.349 121.223 0.066 0.000 2.331 146 L HA 0.489 4.830 4.340 0.000 0.000 0.278 146 L C -0.991 175.869 176.870 -0.017 0.000 1.106 146 L CA 0.124 54.843 54.840 -0.202 0.000 0.824 146 L CB 0.498 42.099 42.059 -0.764 0.000 1.142 146 L HN 0.683 nan 8.230 nan 0.000 0.443 147 Q N 5.221 125.025 119.800 0.008 0.000 2.374 147 Q HA 0.361 4.701 4.340 0.000 0.000 0.250 147 Q C -1.629 174.414 176.000 0.072 0.000 0.918 147 Q CA -0.603 55.217 55.803 0.028 0.000 0.778 147 Q CB 2.114 30.855 28.738 0.006 0.000 1.328 147 Q HN 0.503 nan 8.270 nan 0.000 0.445 148 Q N 1.074 120.923 119.800 0.083 0.000 2.281 148 Q HA 0.314 4.654 4.340 0.000 0.000 0.263 148 Q C -1.358 174.667 176.000 0.042 0.000 0.989 148 Q CA -0.144 55.695 55.803 0.061 0.000 0.852 148 Q CB 2.246 31.064 28.738 0.134 0.000 1.337 148 Q HN 0.456 nan 8.270 nan 0.000 0.418 149 T N 4.099 118.654 114.554 0.001 0.000 2.916 149 T HA 0.287 4.637 4.350 0.000 0.000 0.303 149 T C 0.057 174.727 174.700 -0.050 0.000 1.025 149 T CA -0.056 62.043 62.100 -0.001 0.000 1.142 149 T CB 0.082 68.950 68.868 -0.000 0.000 0.947 149 T HN 0.496 nan 8.240 nan 0.000 0.544 150 L N 5.056 126.262 121.223 -0.029 0.000 2.410 150 L HA 0.276 4.616 4.340 0.000 0.000 0.273 150 L C 0.726 177.501 176.870 -0.159 0.000 1.144 150 L CA -0.340 54.451 54.840 -0.082 0.000 0.863 150 L CB -0.013 42.015 42.059 -0.053 0.000 1.140 150 L HN 0.795 nan 8.230 nan 0.000 0.463 151 N N 0.012 118.597 118.700 -0.191 0.000 3.283 151 N HA 0.243 4.983 4.740 0.000 0.000 0.338 151 N C 0.012 175.405 175.510 -0.196 0.000 1.517 151 N CA -0.821 52.116 53.050 -0.189 0.000 0.733 151 N CB 0.409 38.800 38.487 -0.160 0.000 1.797 151 N HN 0.245 nan 8.380 nan 0.000 0.637 152 D N -0.939 119.366 120.400 -0.158 0.000 2.309 152 D HA -0.127 4.513 4.640 0.000 0.000 0.212 152 D C 1.218 177.445 176.300 -0.122 0.000 0.968 152 D CA 1.839 55.757 54.000 -0.136 0.000 0.882 152 D CB -0.613 40.126 40.800 -0.102 0.000 0.918 152 D HN 0.788 nan 8.370 nan 0.000 0.503 153 T N -1.387 113.091 114.554 -0.128 0.000 3.113 153 T HA 0.046 4.397 4.350 0.000 0.000 0.256 153 T C 1.161 175.804 174.700 -0.095 0.000 1.131 153 T CA -0.070 61.967 62.100 -0.104 0.000 1.074 153 T CB -0.596 68.206 68.868 -0.110 0.000 0.944 153 T HN 0.028 nan 8.240 nan 0.000 0.516 154 V N 0.051 119.896 119.914 -0.115 0.000 2.963 154 V HA 0.690 4.811 4.120 0.000 0.000 0.306 154 V C 1.063 177.098 176.094 -0.100 0.000 1.077 154 V CA -0.861 61.377 62.300 -0.104 0.000 1.124 154 V CB -0.023 31.723 31.823 -0.128 0.000 0.987 154 V HN 0.369 nan 8.190 nan 0.000 0.487 155 G N 1.883 110.619 108.800 -0.108 0.000 2.616 155 G HA2 0.486 4.446 3.960 0.000 0.000 0.268 155 G HA3 0.486 4.446 3.960 0.000 0.000 0.268 155 G C 0.933 175.786 174.900 -0.080 0.000 1.213 155 G CA -0.172 44.869 45.100 -0.098 0.000 0.926 155 G HN 1.377 nan 8.290 nan 0.000 0.523 156 R N -0.571 119.893 120.500 -0.061 0.000 2.094 156 R HA -0.110 4.231 4.340 0.000 0.000 0.239 156 R C 2.596 178.894 176.300 -0.004 0.000 1.137 156 R CA 2.393 58.477 56.100 -0.028 0.000 0.943 156 R CB -1.411 28.876 30.300 -0.022 0.000 0.850 156 R HN 0.457 nan 8.270 nan 0.000 0.433 157 K N 0.191 120.575 120.400 -0.026 0.000 2.103 157 K HA 0.027 4.348 4.320 0.000 0.000 0.207 157 K C 2.319 178.981 176.600 0.105 0.000 1.048 157 K CA 1.343 57.650 56.287 0.033 0.000 0.930 157 K CB -0.474 32.001 32.500 -0.043 0.000 0.716 157 K HN 0.515 nan 8.250 nan 0.000 0.444 158 I N 0.339 120.920 120.570 0.018 0.000 2.315 158 I HA -0.136 4.035 4.170 0.000 0.000 0.248 158 I C 2.288 178.492 176.117 0.146 0.000 1.117 158 I CA 1.172 62.527 61.300 0.092 0.000 1.404 158 I CB -1.178 36.771 38.000 -0.085 0.000 1.071 158 I HN 0.015 nan 8.210 nan 0.000 0.419 159 V N 0.651 120.602 119.914 0.061 0.000 2.343 159 V HA -0.284 3.836 4.120 0.000 0.000 0.247 159 V C 2.711 178.893 176.094 0.147 0.000 1.051 159 V CA 1.428 63.769 62.300 0.068 0.000 1.036 159 V CB -0.443 31.387 31.823 0.012 0.000 0.654 159 V HN 0.303 nan 8.190 nan 0.000 0.451 160 M N -0.554 119.125 119.600 0.132 0.000 2.086 160 M HA -0.174 4.307 4.480 0.000 0.000 0.261 160 M C 2.051 178.453 176.300 0.171 0.000 1.067 160 M CA 1.780 57.165 55.300 0.142 0.000 1.116 160 M CB -1.366 31.312 32.600 0.130 0.000 1.348 160 M HN 0.356 nan 8.290 nan 0.000 0.407 161 D N -0.059 120.480 120.400 0.231 0.000 2.104 161 D HA -0.183 4.457 4.640 0.000 0.000 0.194 161 D C 1.791 178.090 176.300 -0.003 0.000 0.994 161 D CA 1.166 55.318 54.000 0.253 0.000 0.830 161 D CB -0.543 40.589 40.800 0.553 0.000 0.959 161 D HN 0.319 nan 8.370 nan 0.000 0.452 162 F N 1.062 120.843 119.950 -0.283 0.000 2.134 162 F HA -0.096 4.431 4.527 0.000 0.000 0.299 162 F C 2.147 177.747 175.800 -0.333 0.000 1.097 162 F CA 1.025 58.527 58.000 -0.829 0.000 1.264 162 F CB -0.183 38.643 39.000 -0.290 0.000 1.001 162 F HN -0.105 nan 8.300 nan 0.000 0.479 163 L N -0.351 120.955 121.223 0.138 0.000 2.201 163 L HA -0.088 4.252 4.340 0.000 0.000 0.212 163 L C 2.453 179.487 176.870 0.274 0.000 1.105 163 L CA 1.079 56.063 54.840 0.241 0.000 0.775 163 L CB -1.160 41.012 42.059 0.189 0.000 0.913 163 L HN 0.322 nan 8.230 nan 0.000 0.440 164 G N -0.939 107.959 108.800 0.163 0.000 2.920 164 G HA2 -0.058 3.902 3.960 0.000 0.000 0.208 164 G HA3 -0.058 3.902 3.960 0.000 0.000 0.208 164 G C 0.500 175.536 174.900 0.226 0.000 1.159 164 G CA -0.387 44.830 45.100 0.196 0.000 0.784 164 G HN -0.010 nan 8.290 nan 0.000 0.535 165 F N 0.576 120.448 119.950 -0.129 0.000 2.539 165 F HA 0.160 4.687 4.527 -0.000 0.000 0.340 165 F C 0.972 176.427 175.800 -0.575 0.000 1.185 165 F CA -1.505 56.211 58.000 -0.473 0.000 1.333 165 F CB 0.303 38.779 39.000 -0.873 0.000 1.152 165 F HN -0.006 nan 8.300 nan 0.000 0.602 166 N N 1.974 120.477 118.700 -0.327 0.000 2.971 166 N HA -0.039 4.702 4.740 0.000 0.000 0.294 166 N C 0.770 176.176 175.510 -0.174 0.000 1.210 166 N CA -0.011 52.917 53.050 -0.203 0.000 1.157 166 N CB -0.440 37.938 38.487 -0.182 0.000 1.450 166 N HN 0.489 nan 8.380 nan 0.000 0.527 167 W N 1.109 122.473 121.300 0.106 0.000 2.342 167 W HA -0.160 4.501 4.660 0.001 0.000 0.297 167 W C 2.159 178.715 176.519 0.062 0.000 1.213 167 W CA 0.479 57.882 57.345 0.096 0.000 1.251 167 W CB -0.286 29.221 29.460 0.077 0.000 1.136 167 W HN 0.436 nan 8.180 nan 0.000 0.526 168 N N -0.346 118.495 118.700 0.235 0.000 2.061 168 N HA -0.287 4.454 4.740 0.000 0.000 0.193 168 N C 1.456 177.019 175.510 0.088 0.000 1.030 168 N CA 2.195 55.329 53.050 0.140 0.000 0.856 168 N CB -0.774 37.775 38.487 0.105 0.000 1.023 168 N HN 0.261 nan 8.380 nan 0.000 0.424 169 W N 0.566 121.803 121.300 -0.105 0.000 2.409 169 W HA 0.109 4.771 4.660 0.002 0.000 0.299 169 W C 2.117 178.500 176.519 -0.226 0.000 1.203 169 W CA 0.848 58.082 57.345 -0.184 0.000 1.298 169 W CB -0.426 28.883 29.460 -0.252 0.000 1.127 169 W HN 0.133 nan 8.180 nan 0.000 0.528 170 I N 1.151 121.658 120.570 -0.105 0.000 2.353 170 I HA -0.315 3.855 4.170 0.000 0.000 0.248 170 I C 1.704 177.665 176.117 -0.260 0.000 1.119 170 I CA 1.423 62.498 61.300 -0.375 0.000 1.417 170 I CB -0.396 37.515 38.000 -0.148 0.000 1.078 170 I HN -0.019 nan 8.210 nan 0.000 0.421 171 N N 1.320 120.007 118.700 -0.022 0.000 2.166 171 N HA -0.197 4.543 4.740 0.000 0.000 0.186 171 N C 1.657 177.066 175.510 -0.169 0.000 1.019 171 N CA 1.227 54.279 53.050 0.004 0.000 0.856 171 N CB -0.239 38.309 38.487 0.101 0.000 0.993 171 N HN 0.375 nan 8.380 nan 0.000 0.426 172 K N 0.437 120.681 120.400 -0.260 0.000 2.148 172 K HA -0.043 4.277 4.320 0.000 0.000 0.204 172 K C 1.879 178.193 176.600 -0.475 0.000 1.050 172 K CA 0.744 56.842 56.287 -0.315 0.000 0.942 172 K CB 0.071 32.392 32.500 -0.298 0.000 0.724 172 K HN 0.165 nan 8.250 nan 0.000 0.446 173 Q N 0.791 120.172 119.800 -0.698 0.000 2.046 173 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 173 Q C 2.123 177.623 176.000 -0.833 0.000 0.975 173 Q CA 1.461 56.762 55.803 -0.836 0.000 0.836 173 Q CB -0.224 27.875 28.738 -1.066 0.000 0.896 173 Q HN 0.436 nan 8.270 nan 0.000 0.428 174 Q N -0.359 119.053 119.800 -0.646 0.000 2.096 174 Q HA -0.148 4.193 4.340 0.000 0.000 0.204 174 Q C 1.871 177.652 176.000 -0.365 0.000 0.982 174 Q CA 1.749 57.255 55.803 -0.495 0.000 0.850 174 Q CB -0.296 28.349 28.738 -0.155 0.000 0.901 174 Q HN 0.410 nan 8.270 nan 0.000 0.422 175 G N 0.641 109.272 108.800 -0.282 0.000 2.394 175 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 175 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 175 G C 1.306 176.054 174.900 -0.253 0.000 1.165 175 G CA 0.622 45.602 45.100 -0.199 0.000 0.784 175 G HN 0.280 nan 8.290 nan 0.000 0.535 176 K N 0.016 120.213 120.400 -0.337 0.000 2.097 176 K HA -0.026 4.295 4.320 0.000 0.000 0.206 176 K C 2.274 178.666 176.600 -0.347 0.000 1.049 176 K CA 0.751 56.850 56.287 -0.313 0.000 0.933 176 K CB -0.016 32.282 32.500 -0.337 0.000 0.717 176 K HN 0.056 nan 8.250 nan 0.000 0.442 177 R N -0.392 119.772 120.500 -0.559 0.000 2.317 177 R HA 0.089 4.429 4.340 0.000 0.000 0.208 177 R C 1.073 177.195 176.300 -0.298 0.000 0.914 177 R CA 0.681 56.447 56.100 -0.556 0.000 1.060 177 R CB 0.090 29.698 30.300 -1.152 0.000 1.015 177 R HN 0.442 nan 8.270 nan 0.000 0.498 178 G N 0.710 109.389 108.800 -0.203 0.000 2.155 178 G HA2 -0.231 3.730 3.960 0.000 0.000 0.257 178 G HA3 -0.231 3.730 3.960 0.000 0.000 0.257 178 G C -0.081 174.923 174.900 0.172 0.000 0.983 178 G CA 0.159 45.257 45.100 -0.003 0.000 0.676 178 G HN 0.175 nan 8.290 nan 0.000 0.528 179 W N 0.422 121.718 121.300 -0.007 0.000 2.124 179 W HA 0.499 5.159 4.660 0.000 0.000 0.356 179 W C 1.289 177.864 176.519 0.094 0.000 1.302 179 W CA -0.007 57.364 57.345 0.043 0.000 1.293 179 W CB -0.367 29.106 29.460 0.022 0.000 1.199 179 W HN 0.381 nan 8.180 nan 0.000 0.606 180 G N 0.295 109.322 108.800 0.378 0.000 2.494 180 G HA2 0.383 4.343 3.960 0.000 0.000 0.270 180 G HA3 0.383 4.343 3.960 0.000 0.000 0.270 180 G C -0.431 174.680 174.900 0.351 0.000 1.423 180 G CA -0.728 44.532 45.100 0.267 0.000 1.055 180 G HN 0.512 nan 8.290 nan 0.000 0.536 181 Q N -1.077 118.868 119.800 0.241 0.000 2.417 181 Q HA 0.313 4.653 4.340 0.000 0.000 0.241 181 Q C 0.018 176.114 176.000 0.159 0.000 1.008 181 Q CA -0.658 55.282 55.803 0.227 0.000 0.901 181 Q CB 1.141 29.952 28.738 0.122 0.000 1.259 181 Q HN 0.425 nan 8.270 nan 0.000 0.489 182 L N 3.590 124.833 121.223 0.032 0.000 2.534 182 L HA -0.013 4.328 4.340 0.000 0.000 0.271 182 L C 0.708 177.529 176.870 -0.081 0.000 1.178 182 L CA 0.595 55.242 54.840 -0.321 0.000 0.907 182 L CB 0.619 42.586 42.059 -0.153 0.000 1.164 182 L HN 1.143 nan 8.230 nan 0.000 0.482 183 T N -0.476 114.047 114.554 -0.053 0.000 3.040 183 T HA 0.146 4.496 4.350 0.000 0.000 0.252 183 T C 0.556 175.286 174.700 0.049 0.000 1.064 183 T CA 0.407 62.514 62.100 0.012 0.000 1.110 183 T CB 0.125 68.998 68.868 0.008 0.000 0.921 183 T HN 0.710 nan 8.240 nan 0.000 0.480 184 S N -0.098 115.655 115.700 0.088 0.000 2.645 184 S HA 0.459 4.929 4.470 0.000 0.000 0.268 184 S C -2.370 172.281 174.600 0.085 0.000 1.110 184 S CA -1.309 56.957 58.200 0.110 0.000 0.823 184 S CB 0.571 63.864 63.200 0.155 0.000 1.091 184 S HN 0.329 nan 8.310 nan 0.000 0.466 185 N N 0.069 118.789 118.700 0.034 0.000 2.461 185 N HA 0.615 5.355 4.740 0.000 0.000 0.284 185 N C -1.691 173.792 175.510 -0.044 0.000 1.049 185 N CA -0.469 52.529 53.050 -0.086 0.000 0.889 185 N CB 1.739 40.191 38.487 -0.057 0.000 1.365 185 N HN 0.616 nan 8.380 nan 0.000 0.499 186 L N 2.740 123.882 121.223 -0.134 0.000 2.275 186 L HA 0.536 4.876 4.340 0.000 0.000 0.288 186 L C -1.155 175.689 176.870 -0.044 0.000 1.046 186 L CA -0.762 54.033 54.840 -0.074 0.000 0.805 186 L CB 0.875 42.847 42.059 -0.146 0.000 1.193 186 L HN 0.491 nan 8.230 nan 0.000 0.426 187 L N 6.205 127.459 121.223 0.051 0.000 2.276 187 L HA 0.545 4.886 4.340 0.000 0.000 0.286 187 L C -1.331 175.591 176.870 0.087 0.000 1.061 187 L CA 0.167 55.074 54.840 0.112 0.000 0.807 187 L CB 0.784 42.966 42.059 0.205 0.000 1.177 187 L HN 0.555 nan 8.230 nan 0.000 0.429 188 L N 6.941 128.214 121.223 0.082 0.000 2.325 188 L HA 0.566 4.907 4.340 0.000 0.000 0.281 188 L C -0.649 176.355 176.870 0.223 0.000 1.004 188 L CA -0.033 54.891 54.840 0.140 0.000 0.823 188 L CB 1.572 43.710 42.059 0.132 0.000 1.236 188 L HN 0.520 nan 8.230 nan 0.000 0.415 189 I N 2.490 123.210 120.570 0.251 0.000 2.439 189 I HA 0.678 4.848 4.170 0.000 0.000 0.285 189 I C 0.230 176.430 176.117 0.138 0.000 1.021 189 I CA -0.361 61.056 61.300 0.194 0.000 1.091 189 I CB 1.940 40.054 38.000 0.189 0.000 1.242 189 I HN 0.668 nan 8.210 nan 0.000 0.439 190 G N 5.732 114.480 108.800 -0.086 0.000 2.533 190 G HA2 0.758 4.719 3.960 0.000 0.000 0.304 190 G HA3 0.758 4.719 3.960 0.000 0.000 0.304 190 G C -0.913 173.857 174.900 -0.217 0.000 1.263 190 G CA -0.800 43.996 45.100 -0.508 0.000 0.964 190 G HN 0.381 nan 8.290 nan 0.000 0.479 191 M N 1.063 120.540 119.600 -0.205 0.000 2.288 191 M HA 0.248 4.729 4.480 0.000 0.000 0.334 191 M C 0.720 176.989 176.300 -0.052 0.000 1.150 191 M CA -0.514 54.749 55.300 -0.062 0.000 1.118 191 M CB 1.265 33.869 32.600 0.006 0.000 1.501 191 M HN 0.719 nan 8.290 nan 0.000 0.462 192 E N 0.733 120.935 120.200 0.002 0.000 2.442 192 E HA 0.163 4.513 4.350 0.000 0.000 0.262 192 E C 0.800 177.428 176.600 0.046 0.000 1.004 192 E CA 0.409 56.826 56.400 0.028 0.000 0.928 192 E CB 0.041 29.767 29.700 0.043 0.000 0.937 192 E HN 0.912 nan 8.360 nan 0.000 0.446 193 G N 2.894 111.731 108.800 0.060 0.000 2.225 193 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 193 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 193 G C 0.020 175.014 174.900 0.156 0.000 0.988 193 G CA 0.139 45.294 45.100 0.090 0.000 0.625 193 G HN 0.607 nan 8.290 nan 0.000 0.527 194 N N 0.147 118.914 118.700 0.111 0.000 2.454 194 N HA 0.448 5.188 4.740 0.000 0.000 0.254 194 N C 0.013 175.658 175.510 0.225 0.000 1.228 194 N CA 0.395 53.547 53.050 0.170 0.000 0.900 194 N CB 1.448 39.807 38.487 -0.213 0.000 1.089 194 N HN 0.285 nan 8.380 nan 0.000 0.449 195 V N 1.205 121.342 119.914 0.372 0.000 2.656 195 V HA 0.355 4.475 4.120 0.000 0.000 0.307 195 V C -0.086 176.181 176.094 0.289 0.000 1.051 195 V CA -0.746 61.717 62.300 0.272 0.000 0.893 195 V CB 2.165 34.169 31.823 0.301 0.000 0.999 195 V HN 0.579 nan 8.190 nan 0.000 0.426 196 T N 6.953 121.608 114.554 0.168 0.000 2.753 196 T HA 0.417 4.767 4.350 0.000 0.000 0.297 196 T C -2.582 172.122 174.700 0.007 0.000 0.981 196 T CA -1.094 61.096 62.100 0.150 0.000 0.956 196 T CB 1.499 70.475 68.868 0.180 0.000 0.936 196 T HN 0.404 nan 8.240 nan 0.000 0.463 197 P HA 0.257 nan 4.420 nan 0.000 0.270 197 P C -0.518 176.816 177.300 0.055 0.000 1.223 197 P CA -0.558 62.514 63.100 -0.047 0.000 0.785 197 P CB 0.381 32.081 31.700 -0.000 0.000 0.923 198 A N 2.620 125.399 122.820 -0.068 0.000 2.567 198 A HA 0.309 4.629 4.320 0.000 0.000 0.240 198 A C 0.440 178.210 177.584 0.309 0.000 1.053 198 A CA 0.718 52.812 52.037 0.096 0.000 0.755 198 A CB -0.825 18.172 19.000 -0.006 0.000 0.978 198 A HN 0.813 nan 8.150 nan 0.000 0.507 199 H N -0.143 119.004 119.070 0.128 0.000 2.932 199 H HA 0.569 5.125 4.556 0.000 0.000 0.307 199 H C -1.578 173.549 175.328 -0.334 0.000 1.391 199 H CA -0.596 55.412 56.048 -0.067 0.000 1.130 199 H CB 0.692 30.313 29.762 -0.235 0.000 1.836 199 H HN 0.806 nan 8.280 nan 0.000 0.522 200 Y N -0.104 119.841 120.300 -0.592 0.000 2.524 200 Y HA 0.668 5.218 4.550 0.000 0.000 0.344 200 Y C -1.236 174.525 175.900 -0.231 0.000 1.012 200 Y CA -1.011 56.761 58.100 -0.547 0.000 1.068 200 Y CB 1.764 39.738 38.460 -0.810 0.000 1.249 200 Y HN 0.464 nan 8.280 nan 0.000 0.468 201 D N 1.619 122.016 120.400 -0.005 0.000 2.340 201 D HA 0.183 4.823 4.640 0.000 0.000 0.240 201 D C -0.491 175.630 176.300 -0.299 0.000 1.001 201 D CA -0.545 53.356 54.000 -0.165 0.000 0.888 201 D CB 2.099 42.884 40.800 -0.024 0.000 1.310 201 D HN 0.828 nan 8.370 nan 0.000 0.474 202 E N 0.310 120.258 120.200 -0.421 0.000 2.359 202 E HA 0.043 4.393 4.350 0.000 0.000 0.187 202 E C -0.021 176.340 176.600 -0.398 0.000 1.081 202 E CA 0.179 56.274 56.400 -0.508 0.000 0.929 202 E CB 0.555 30.040 29.700 -0.358 0.000 1.086 202 E HN 0.256 nan 8.360 nan 0.000 0.462 203 Q N 0.292 119.873 119.800 -0.364 0.000 2.484 203 Q HA 0.280 4.620 4.340 0.000 0.000 0.285 203 Q C -0.479 175.414 176.000 -0.177 0.000 1.097 203 Q CA -0.923 54.716 55.803 -0.273 0.000 0.802 203 Q CB 1.925 30.468 28.738 -0.325 0.000 1.444 203 Q HN 0.034 nan 8.270 nan 0.000 0.429 204 Q N 1.482 121.128 119.800 -0.257 0.000 2.293 204 Q HA 0.304 4.644 4.340 0.000 0.000 0.251 204 Q C -0.716 175.253 176.000 -0.050 0.000 0.930 204 Q CA -0.073 55.498 55.803 -0.388 0.000 0.893 204 Q CB 0.908 28.898 28.738 -1.247 0.000 1.215 204 Q HN 0.390 nan 8.270 nan 0.000 0.425 205 N N 1.906 120.582 118.700 -0.039 0.000 2.410 205 N HA 0.301 5.041 4.740 0.000 0.000 0.287 205 N C -1.921 173.623 175.510 0.056 0.000 1.044 205 N CA -0.386 52.724 53.050 0.100 0.000 0.881 205 N CB 0.709 39.251 38.487 0.091 0.000 1.405 205 N HN 0.244 nan 8.380 nan 0.000 0.490 206 F N 3.165 123.339 119.950 0.373 0.000 2.405 206 F HA 0.410 4.937 4.527 0.001 0.000 0.355 206 F C -0.089 175.882 175.800 0.284 0.000 1.121 206 F CA -0.782 57.410 58.000 0.319 0.000 1.112 206 F CB 0.618 39.753 39.000 0.226 0.000 1.126 206 F HN 0.345 nan 8.300 nan 0.000 0.481 207 F N 4.019 124.105 119.950 0.227 0.000 2.308 207 F HA 0.681 5.209 4.527 0.000 0.000 0.370 207 F C -0.228 175.610 175.800 0.062 0.000 1.100 207 F CA -0.755 57.294 58.000 0.080 0.000 1.108 207 F CB 0.412 39.406 39.000 -0.011 0.000 1.293 207 F HN 0.485 nan 8.300 nan 0.000 0.478 208 A N 5.808 128.549 122.820 -0.131 0.000 2.280 208 A HA 0.440 4.761 4.320 0.000 0.000 0.320 208 A C -0.465 176.931 177.584 -0.314 0.000 1.366 208 A CA -0.600 51.328 52.037 -0.181 0.000 0.938 208 A CB 0.452 19.366 19.000 -0.142 0.000 1.157 208 A HN 0.719 nan 8.150 nan 0.000 0.536 209 Q N 2.079 121.736 119.800 -0.239 0.000 2.288 209 Q HA 0.579 4.919 4.340 0.000 0.000 0.254 209 Q C -0.044 175.822 176.000 -0.224 0.000 0.932 209 Q CA 0.322 55.987 55.803 -0.230 0.000 0.902 209 Q CB 0.806 29.471 28.738 -0.120 0.000 1.203 209 Q HN 0.691 nan 8.270 nan 0.000 0.415 210 I N 1.443 121.891 120.570 -0.203 0.000 3.739 210 I HA 0.259 4.430 4.170 0.000 0.000 0.272 210 I C 0.159 176.187 176.117 -0.149 0.000 1.167 210 I CA -0.064 61.120 61.300 -0.194 0.000 1.386 210 I CB 0.535 38.437 38.000 -0.164 0.000 1.490 210 I HN 0.432 nan 8.210 nan 0.000 0.452 211 K N 0.824 121.163 120.400 -0.103 0.000 2.468 211 K HA 0.525 4.846 4.320 0.000 0.000 0.252 211 K C -0.362 176.176 176.600 -0.104 0.000 0.932 211 K CA 0.154 56.393 56.287 -0.081 0.000 0.794 211 K CB 1.921 34.429 32.500 0.013 0.000 1.241 211 K HN 0.225 nan 8.250 nan 0.000 0.428 212 G N 1.864 110.574 108.800 -0.150 0.000 2.741 212 G HA2 -0.269 3.691 3.960 0.000 0.000 0.222 212 G HA3 -0.269 3.691 3.960 0.000 0.000 0.222 212 G C -1.641 173.054 174.900 -0.341 0.000 1.364 212 G CA -0.463 44.581 45.100 -0.093 0.000 0.866 212 G HN 0.488 nan 8.290 nan 0.000 0.555 213 Y N 0.208 120.527 120.300 0.032 0.000 2.425 213 Y HA 0.686 5.236 4.550 -0.001 0.000 0.344 213 Y C 0.665 176.556 175.900 -0.016 0.000 0.969 213 Y CA -0.698 57.398 58.100 -0.006 0.000 1.052 213 Y CB 2.397 40.824 38.460 -0.055 0.000 1.215 213 Y HN 0.530 nan 8.280 nan 0.000 0.451 214 K N 2.636 123.113 120.400 0.129 0.000 2.345 214 K HA 0.440 4.760 4.320 0.000 0.000 0.255 214 K C -0.797 175.848 176.600 0.076 0.000 0.934 214 K CA -1.074 55.290 56.287 0.129 0.000 0.801 214 K CB 2.396 35.033 32.500 0.230 0.000 1.137 214 K HN 0.553 nan 8.250 nan 0.000 0.424 215 R N 2.955 123.492 120.500 0.061 0.000 2.221 215 R HA 0.284 4.624 4.340 0.000 0.000 0.327 215 R C -1.231 175.153 176.300 0.140 0.000 1.033 215 R CA -0.339 55.791 56.100 0.049 0.000 0.887 215 R CB 0.397 30.727 30.300 0.050 0.000 1.057 215 R HN 0.671 nan 8.270 nan 0.000 0.455 216 C N 6.845 126.204 119.300 0.098 0.000 2.298 216 C HA 0.520 4.981 4.460 0.000 0.000 0.323 216 C C 0.070 175.133 174.990 0.121 0.000 1.284 216 C CA -0.821 58.249 59.018 0.086 0.000 1.577 216 C CB 0.045 27.747 27.740 -0.064 0.000 2.249 216 C HN 0.719 nan 8.230 nan 0.000 0.497 217 I N 4.188 124.875 120.570 0.195 0.000 2.362 217 I HA 0.464 4.635 4.170 0.000 0.000 0.289 217 I C -0.692 175.422 176.117 -0.004 0.000 0.994 217 I CA -0.323 61.027 61.300 0.083 0.000 1.158 217 I CB 1.149 39.233 38.000 0.139 0.000 1.315 217 I HN 0.328 nan 8.210 nan 0.000 0.451 218 L N 6.676 127.824 121.223 -0.125 0.000 2.342 218 L HA 0.618 4.958 4.340 0.000 0.000 0.271 218 L C -0.958 175.806 176.870 -0.176 0.000 1.008 218 L CA -0.218 54.658 54.840 0.061 0.000 0.818 218 L CB 1.598 43.810 42.059 0.256 0.000 1.296 218 L HN 0.272 nan 8.230 nan 0.000 0.427 219 F N 1.830 122.034 119.950 0.424 0.000 2.556 219 F HA 0.605 5.133 4.527 0.001 0.000 0.314 219 F C -2.199 173.591 175.800 -0.017 0.000 1.106 219 F CA -2.211 55.918 58.000 0.216 0.000 0.911 219 F CB 1.452 40.454 39.000 0.003 0.000 1.190 219 F HN 0.274 nan 8.300 nan 0.000 0.448 220 P HA 0.156 nan 4.420 nan 0.000 0.272 220 P C -2.203 174.834 177.300 -0.437 0.000 1.240 220 P CA -1.303 61.090 63.100 -1.178 0.000 0.791 220 P CB 0.361 31.566 31.700 -0.824 0.000 0.978 221 P HA -0.150 nan 4.420 nan 0.000 0.222 221 P C 0.613 177.905 177.300 -0.013 0.000 1.147 221 P CA 1.413 64.431 63.100 -0.136 0.000 0.790 221 P CB -0.328 31.266 31.700 -0.175 0.000 0.780 222 D N -1.292 119.057 120.400 -0.086 0.000 2.324 222 D HA -0.092 4.548 4.640 0.000 0.000 0.235 222 D C 1.135 177.426 176.300 -0.016 0.000 1.095 222 D CA 0.446 54.424 54.000 -0.038 0.000 0.871 222 D CB -0.805 39.965 40.800 -0.049 0.000 0.906 222 D HN 0.206 nan 8.370 nan 0.000 0.522 223 Q N -0.918 118.877 119.800 -0.008 0.000 2.188 223 Q HA 0.154 4.494 4.340 0.000 0.000 0.212 223 Q C 0.616 176.533 176.000 -0.139 0.000 0.846 223 Q CA -0.533 55.210 55.803 -0.101 0.000 0.989 223 Q CB -0.037 28.607 28.738 -0.158 0.000 1.114 223 Q HN 0.222 nan 8.270 nan 0.000 0.488 224 F N 2.217 122.123 119.950 -0.075 0.000 2.085 224 F HA -0.314 4.213 4.527 0.000 0.000 0.299 224 F C 1.872 177.521 175.800 -0.251 0.000 1.096 224 F CA 1.862 59.846 58.000 -0.025 0.000 1.227 224 F CB 0.282 39.292 39.000 0.017 0.000 0.983 224 F HN 0.143 nan 8.300 nan 0.000 0.482 225 E N -0.940 119.247 120.200 -0.021 0.000 2.267 225 E HA -0.231 4.119 4.350 0.000 0.000 0.197 225 E C 2.123 178.373 176.600 -0.584 0.000 0.998 225 E CA 1.330 57.593 56.400 -0.229 0.000 0.830 225 E CB -0.435 29.210 29.700 -0.092 0.000 0.751 225 E HN 0.485 nan 8.360 nan 0.000 0.491 226 C N -0.381 118.633 119.300 -0.475 0.000 2.780 226 C HA 0.185 4.646 4.460 0.000 0.000 0.267 226 C C 2.171 176.936 174.990 -0.374 0.000 1.266 226 C CA -0.200 58.595 59.018 -0.373 0.000 1.709 226 C CB -0.403 27.157 27.740 -0.299 0.000 1.975 226 C HN 0.302 nan 8.230 nan 0.000 0.582 227 L N -1.654 119.142 121.223 -0.711 0.000 2.638 227 L HA 0.229 4.569 4.340 0.000 0.000 0.232 227 L C -0.112 176.418 176.870 -0.566 0.000 1.099 227 L CA 0.019 54.403 54.840 -0.761 0.000 0.883 227 L CB -0.094 40.995 42.059 -1.617 0.000 1.136 227 L HN 0.242 nan 8.230 nan 0.000 0.492 228 Y N -0.224 119.732 120.300 -0.573 0.000 2.988 228 Y HA -0.176 4.374 4.550 0.000 0.000 0.193 228 Y C -1.981 173.679 175.900 -0.401 0.000 1.388 228 Y CA -1.094 56.726 58.100 -0.467 0.000 0.904 228 Y CB -1.900 36.242 38.460 -0.531 0.000 1.297 228 Y HN 0.182 nan 8.280 nan 0.000 0.432 229 P HA -0.033 nan 4.420 nan 0.000 0.269 229 P C 0.184 177.493 177.300 0.016 0.000 1.209 229 P CA 0.148 63.307 63.100 0.100 0.000 0.776 229 P CB 0.682 32.545 31.700 0.271 0.000 0.876 230 Y N 1.712 121.980 120.300 -0.054 0.000 2.546 230 Y HA 0.054 4.605 4.550 0.000 0.000 0.351 230 Y C -1.142 174.732 175.900 -0.043 0.000 1.266 230 Y CA -0.980 57.029 58.100 -0.151 0.000 1.487 230 Y CB -1.454 36.788 38.460 -0.364 0.000 1.365 230 Y HN 0.354 nan 8.280 nan 0.000 0.642 231 P HA -0.061 nan 4.420 nan 0.000 0.267 231 P C 0.600 177.979 177.300 0.132 0.000 1.200 231 P CA 0.181 63.388 63.100 0.178 0.000 0.772 231 P CB 0.579 32.431 31.700 0.253 0.000 0.855 232 V N 1.964 121.933 119.914 0.093 0.000 2.392 232 V HA -0.259 3.861 4.120 0.000 0.000 0.249 232 V C 1.530 177.548 176.094 -0.126 0.000 1.059 232 V CA 2.052 64.324 62.300 -0.046 0.000 1.051 232 V CB -1.438 30.303 31.823 -0.136 0.000 0.658 232 V HN 0.658 nan 8.190 nan 0.000 0.455 233 H N -2.542 116.604 119.070 0.126 0.000 2.551 233 H HA 0.091 4.648 4.556 0.000 0.000 0.266 233 H C 1.137 176.477 175.328 0.020 0.000 0.977 233 H CA 0.127 56.264 56.048 0.148 0.000 1.163 233 H CB -0.097 29.831 29.762 0.277 0.000 1.381 233 H HN 0.422 nan 8.280 nan 0.000 0.581 234 H N 1.111 120.001 119.070 -0.300 0.000 2.582 234 H HA 0.016 4.573 4.556 0.000 0.000 0.345 234 H C -1.771 173.185 175.328 -0.620 0.000 1.104 234 H CA -2.060 53.410 56.048 -0.964 0.000 1.390 234 H CB 1.631 30.860 29.762 -0.887 0.000 1.461 234 H HN 0.032 nan 8.280 nan 0.000 0.551 235 P HA -0.101 nan 4.420 nan 0.000 0.220 235 P C 0.585 177.597 177.300 -0.480 0.000 1.144 235 P CA 1.155 63.866 63.100 -0.649 0.000 0.800 235 P CB 0.168 31.354 31.700 -0.858 0.000 0.772 236 C N -1.121 117.942 119.300 -0.395 0.000 2.589 236 C HA 0.209 4.669 4.460 0.000 0.000 0.307 236 C C 0.767 175.624 174.990 -0.221 0.000 1.328 236 C CA -1.053 57.691 59.018 -0.458 0.000 1.742 236 C CB -2.277 24.838 27.740 -1.042 0.000 2.037 236 C HN 0.221 nan 8.230 nan 0.000 0.592 237 D N 1.250 121.576 120.400 -0.124 0.000 2.752 237 D HA -0.093 4.547 4.640 0.000 0.000 0.225 237 D C 1.130 177.353 176.300 -0.128 0.000 1.104 237 D CA 1.316 55.274 54.000 -0.069 0.000 0.832 237 D CB 0.340 41.085 40.800 -0.091 0.000 1.161 237 D HN 0.528 nan 8.370 nan 0.000 0.505 238 R N 0.199 120.601 120.500 -0.162 0.000 3.426 238 R HA -0.163 4.178 4.340 0.000 0.000 0.478 238 R C -0.178 175.973 176.300 -0.248 0.000 0.673 238 R CA 0.774 56.557 56.100 -0.529 0.000 1.455 238 R CB -1.204 28.617 30.300 -0.798 0.000 2.122 238 R HN 0.553 nan 8.270 nan 0.000 0.418 239 Q N 0.959 120.789 119.800 0.050 0.000 2.227 239 Q HA 0.399 4.739 4.340 0.000 0.000 0.245 239 Q C 0.133 176.372 176.000 0.398 0.000 0.926 239 Q CA -0.197 55.748 55.803 0.237 0.000 0.895 239 Q CB 1.694 30.537 28.738 0.175 0.000 1.230 239 Q HN 0.053 nan 8.270 nan 0.000 0.450 240 S N 0.705 116.635 115.700 0.383 0.000 2.565 240 S HA 0.030 4.501 4.470 0.000 0.000 0.276 240 S C 0.725 175.284 174.600 -0.069 0.000 1.326 240 S CA -0.076 58.188 58.200 0.108 0.000 1.045 240 S CB 0.532 63.718 63.200 -0.024 0.000 0.918 240 S HN 0.505 nan 8.310 nan 0.000 0.505 241 Q N 2.014 121.544 119.800 -0.450 0.000 2.432 241 Q HA 0.123 4.463 4.340 0.000 0.000 0.205 241 Q C -0.055 175.568 176.000 -0.627 0.000 0.945 241 Q CA 0.198 55.572 55.803 -0.716 0.000 0.924 241 Q CB 0.225 28.369 28.738 -0.989 0.000 1.016 241 Q HN 0.551 nan 8.270 nan 0.000 0.503 242 V N 2.205 121.711 119.914 -0.680 0.000 2.530 242 V HA 0.011 4.131 4.120 0.000 0.000 0.282 242 V C 0.034 176.023 176.094 -0.176 0.000 1.048 242 V CA -0.536 61.385 62.300 -0.631 0.000 0.997 242 V CB 1.091 32.352 31.823 -0.937 0.000 0.987 242 V HN 0.100 nan 8.190 nan 0.000 0.477 243 D N 3.677 124.025 120.400 -0.086 0.000 2.352 243 D HA 0.140 4.781 4.640 0.000 0.000 0.245 243 D C 0.671 177.060 176.300 0.147 0.000 1.224 243 D CA -0.236 53.810 54.000 0.076 0.000 0.879 243 D CB 0.610 41.447 40.800 0.061 0.000 1.057 243 D HN 0.338 nan 8.370 nan 0.000 0.491 244 F N 1.826 121.766 119.950 -0.018 0.000 2.250 244 F HA -0.132 4.396 4.527 0.000 0.000 0.301 244 F C 1.933 177.911 175.800 0.297 0.000 1.077 244 F CA 0.826 58.888 58.000 0.104 0.000 1.348 244 F CB -0.100 38.956 39.000 0.094 0.000 1.040 244 F HN 0.413 nan 8.300 nan 0.000 0.509 245 D N -1.068 119.611 120.400 0.466 0.000 2.277 245 D HA -0.075 4.565 4.640 0.000 0.000 0.208 245 D C 0.505 176.926 176.300 0.202 0.000 0.962 245 D CA 0.878 55.101 54.000 0.371 0.000 0.865 245 D CB -0.165 40.847 40.800 0.353 0.000 0.939 245 D HN 0.177 nan 8.370 nan 0.000 0.510 246 N N 0.204 118.977 118.700 0.121 0.000 2.732 246 N HA 0.140 4.880 4.740 0.000 0.000 0.235 246 N C -2.925 172.535 175.510 -0.085 0.000 1.466 246 N CA -1.228 51.837 53.050 0.026 0.000 0.751 246 N CB 0.947 39.454 38.487 0.033 0.000 1.317 246 N HN -0.259 nan 8.380 nan 0.000 0.525 247 P HA 0.137 nan 4.420 nan 0.000 0.271 247 P C -0.679 176.294 177.300 -0.546 0.000 1.220 247 P CA 0.067 62.913 63.100 -0.423 0.000 0.768 247 P CB 0.645 32.002 31.700 -0.572 0.000 0.848 248 D N 2.706 122.915 120.400 -0.317 0.000 2.468 248 D HA 0.046 4.686 4.640 0.000 0.000 0.218 248 D C 0.282 176.413 176.300 -0.281 0.000 1.155 248 D CA -0.380 53.440 54.000 -0.299 0.000 0.924 248 D CB 0.134 40.775 40.800 -0.266 0.000 1.029 248 D HN 0.216 nan 8.370 nan 0.000 0.515 249 Y N 1.718 121.998 120.300 -0.033 0.000 2.497 249 Y HA -0.058 4.493 4.550 0.000 0.000 0.292 249 Y C 2.074 177.916 175.900 -0.097 0.000 1.137 249 Y CA 0.515 58.606 58.100 -0.015 0.000 1.285 249 Y CB -0.061 38.418 38.460 0.031 0.000 0.991 249 Y HN 0.459 nan 8.280 nan 0.000 0.556 250 E N 0.031 120.203 120.200 -0.048 0.000 2.046 250 E HA -0.154 4.197 4.350 0.000 0.000 0.190 250 E C 2.109 178.548 176.600 -0.268 0.000 0.982 250 E CA 0.969 57.298 56.400 -0.119 0.000 0.800 250 E CB -0.117 29.509 29.700 -0.124 0.000 0.756 250 E HN 0.473 nan 8.360 nan 0.000 0.449 251 R N -0.210 119.959 120.500 -0.552 0.000 2.161 251 R HA 0.023 4.364 4.340 0.000 0.000 0.213 251 R C 0.204 175.904 176.300 -0.999 0.000 1.055 251 R CA 0.593 56.146 56.100 -0.912 0.000 0.996 251 R CB 0.252 29.639 30.300 -1.523 0.000 0.901 251 R HN 0.053 nan 8.270 nan 0.000 0.456 252 F N 0.550 120.253 119.950 -0.412 0.000 2.523 252 F HA 0.335 4.862 4.527 0.001 0.000 0.322 252 F C -1.851 173.903 175.800 -0.077 0.000 1.361 252 F CA -3.002 54.558 58.000 -0.733 0.000 1.151 252 F CB 1.215 39.671 39.000 -0.908 0.000 1.391 252 F HN -0.179 nan 8.300 nan 0.000 0.566 253 P HA -0.136 nan 4.420 nan 0.000 0.217 253 P C 0.647 178.109 177.300 0.271 0.000 1.150 253 P CA 1.503 64.736 63.100 0.221 0.000 0.832 253 P CB 0.284 32.062 31.700 0.129 0.000 0.787 254 N N -1.295 117.630 118.700 0.374 0.000 2.571 254 N HA -0.054 4.687 4.740 0.000 0.000 0.189 254 N C 1.154 176.791 175.510 0.212 0.000 1.154 254 N CA -0.023 53.163 53.050 0.227 0.000 0.907 254 N CB -0.774 37.788 38.487 0.123 0.000 0.977 254 N HN 0.019 nan 8.380 nan 0.000 0.449 255 F N 1.558 121.647 119.950 0.233 0.000 2.546 255 F HA -0.044 4.483 4.527 0.000 0.000 0.298 255 F C 1.849 177.691 175.800 0.071 0.000 1.120 255 F CA 1.016 59.069 58.000 0.088 0.000 1.456 255 F CB 0.055 39.122 39.000 0.111 0.000 1.088 255 F HN 0.083 nan 8.300 nan 0.000 0.572 256 Q N -0.516 119.310 119.800 0.042 0.000 2.436 256 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 256 Q C 0.788 176.684 176.000 -0.173 0.000 0.965 256 Q CA 1.142 56.850 55.803 -0.157 0.000 0.910 256 Q CB -0.142 28.439 28.738 -0.262 0.000 0.980 256 Q HN 0.532 nan 8.270 nan 0.000 0.491 257 N N -1.079 117.522 118.700 -0.166 0.000 2.205 257 N HA 0.078 4.818 4.740 0.000 0.000 0.201 257 N C -0.496 174.891 175.510 -0.206 0.000 1.128 257 N CA -0.199 52.762 53.050 -0.148 0.000 0.867 257 N CB 1.319 39.748 38.487 -0.097 0.000 0.996 257 N HN -0.078 nan 8.380 nan 0.000 0.503 258 V N 1.371 121.063 119.914 -0.370 0.000 2.715 258 V HA 0.233 4.353 4.120 0.000 0.000 0.299 258 V C -0.420 175.545 176.094 -0.215 0.000 1.054 258 V CA 0.078 62.124 62.300 -0.423 0.000 1.077 258 V CB 1.032 32.309 31.823 -0.909 0.000 0.972 258 V HN -0.143 nan 8.190 nan 0.000 0.484 259 V N 6.396 126.274 119.914 -0.059 0.000 2.524 259 V HA 0.649 4.770 4.120 0.000 0.000 0.297 259 V C 0.475 176.558 176.094 -0.018 0.000 1.035 259 V CA 0.007 62.301 62.300 -0.009 0.000 0.867 259 V CB 1.326 33.104 31.823 -0.074 0.000 1.004 259 V HN 1.062 nan 8.190 nan 0.000 0.426 260 G N 2.575 111.311 108.800 -0.105 0.000 2.502 260 G HA2 0.602 4.562 3.960 0.000 0.000 0.305 260 G HA3 0.602 4.562 3.960 0.000 0.000 0.305 260 G C -1.587 173.110 174.900 -0.338 0.000 1.190 260 G CA -0.407 44.415 45.100 -0.465 0.000 0.933 260 G HN 0.504 nan 8.290 nan 0.000 0.503 261 Y N -0.027 120.175 120.300 -0.164 0.000 2.328 261 Y HA 0.412 4.962 4.550 0.000 0.000 0.336 261 Y C 0.522 176.403 175.900 -0.031 0.000 0.960 261 Y CA -0.674 57.416 58.100 -0.016 0.000 1.134 261 Y CB 1.811 40.312 38.460 0.068 0.000 1.166 261 Y HN 0.734 nan 8.280 nan 0.000 0.464 262 E N 1.303 121.586 120.200 0.138 0.000 2.359 262 E HA 0.845 5.195 4.350 0.000 0.000 0.266 262 E C -1.357 175.309 176.600 0.111 0.000 0.920 262 E CA -0.908 55.558 56.400 0.110 0.000 0.788 262 E CB 2.810 32.578 29.700 0.113 0.000 1.279 262 E HN 0.483 nan 8.360 nan 0.000 0.438 263 T N 0.109 114.716 114.554 0.088 0.000 2.775 263 T HA 0.350 4.700 4.350 0.000 0.000 0.320 263 T C -2.016 172.706 174.700 0.036 0.000 1.597 263 T CA -0.567 61.583 62.100 0.084 0.000 1.022 263 T CB 1.654 70.574 68.868 0.087 0.000 1.485 263 T HN 0.327 nan 8.240 nan 0.000 0.494 264 V N 3.495 123.424 119.914 0.026 0.000 2.444 264 V HA 0.640 4.760 4.120 0.000 0.000 0.294 264 V C 0.128 176.277 176.094 0.091 0.000 1.022 264 V CA -0.637 61.619 62.300 -0.074 0.000 0.850 264 V CB 1.362 32.881 31.823 -0.506 0.000 0.992 264 V HN 0.813 nan 8.190 nan 0.000 0.426 265 V N 2.673 122.655 119.914 0.113 0.000 2.612 265 V HA 1.073 5.193 4.120 0.000 0.000 0.301 265 V C 0.388 176.544 176.094 0.104 0.000 1.046 265 V CA -0.037 62.348 62.300 0.142 0.000 0.946 265 V CB 1.314 33.231 31.823 0.157 0.000 1.003 265 V HN 0.854 nan 8.190 nan 0.000 0.459 266 G N 2.344 111.161 108.800 0.028 0.000 3.042 266 G HA2 0.736 4.696 3.960 0.000 0.000 0.278 266 G HA3 0.736 4.696 3.960 0.000 0.000 0.278 266 G C -3.220 171.527 174.900 -0.255 0.000 1.371 266 G CA -2.087 42.810 45.100 -0.338 0.000 1.009 266 G HN 0.634 nan 8.290 nan 0.000 0.523 267 P HA 0.195 nan 4.420 nan 0.000 0.261 267 P C 0.913 178.127 177.300 -0.143 0.000 1.183 267 P CA 1.983 64.955 63.100 -0.214 0.000 0.761 267 P CB 0.871 32.460 31.700 -0.184 0.000 0.785 268 G N 2.261 110.966 108.800 -0.158 0.000 2.234 268 G HA2 -0.175 3.786 3.960 0.000 0.000 0.235 268 G HA3 -0.175 3.786 3.960 0.000 0.000 0.235 268 G C -0.064 174.750 174.900 -0.144 0.000 0.997 268 G CA -0.327 44.686 45.100 -0.145 0.000 0.623 268 G HN 0.493 nan 8.290 nan 0.000 0.514 269 D N 0.170 120.508 120.400 -0.104 0.000 2.283 269 D HA 0.583 5.224 4.640 0.000 0.000 0.248 269 D C 0.083 176.344 176.300 -0.065 0.000 1.072 269 D CA -0.035 53.926 54.000 -0.065 0.000 0.929 269 D CB 2.083 42.888 40.800 0.009 0.000 1.182 269 D HN 0.201 nan 8.370 nan 0.000 0.433 270 V N 2.265 122.153 119.914 -0.044 0.000 2.483 270 V HA 0.215 4.335 4.120 0.000 0.000 0.297 270 V C -0.614 175.573 176.094 0.155 0.000 1.027 270 V CA -0.876 61.440 62.300 0.025 0.000 0.855 270 V CB 1.823 33.584 31.823 -0.103 0.000 0.995 270 V HN 0.301 nan 8.190 nan 0.000 0.424 271 L N 6.062 127.441 121.223 0.261 0.000 2.272 271 L HA 0.544 4.884 4.340 0.000 0.000 0.289 271 L C -0.819 176.219 176.870 0.281 0.000 1.032 271 L CA -0.269 54.700 54.840 0.215 0.000 0.810 271 L CB 0.994 43.123 42.059 0.117 0.000 1.205 271 L HN 0.653 nan 8.230 nan 0.000 0.422 272 Y N 6.562 126.932 120.300 0.117 0.000 2.436 272 Y HA 0.468 5.018 4.550 0.000 0.000 0.343 272 Y C -0.541 175.242 175.900 -0.195 0.000 1.008 272 Y CA -1.033 57.063 58.100 -0.006 0.000 1.241 272 Y CB 0.295 38.773 38.460 0.030 0.000 1.153 272 Y HN 0.530 nan 8.280 nan 0.000 0.521 273 I N 10.423 130.660 120.570 -0.555 0.000 2.371 273 I HA 0.281 4.451 4.170 0.000 0.000 0.282 273 I C -2.338 173.270 176.117 -0.848 0.000 1.031 273 I CA -2.164 58.721 61.300 -0.692 0.000 1.180 273 I CB 1.138 38.826 38.000 -0.520 0.000 1.336 273 I HN 0.474 nan 8.210 nan 0.000 0.467 274 P HA 0.088 nan 4.420 nan 0.000 0.275 274 P C -0.132 177.021 177.300 -0.244 0.000 1.228 274 P CA -0.485 62.087 63.100 -0.880 0.000 0.786 274 P CB 0.710 31.799 31.700 -1.019 0.000 0.927 275 M N 3.732 123.258 119.600 -0.123 0.000 2.251 275 M HA -0.075 4.405 4.480 0.000 0.000 0.343 275 M C -0.107 176.285 176.300 0.153 0.000 1.245 275 M CA 0.861 56.121 55.300 -0.066 0.000 1.061 275 M CB -0.589 31.939 32.600 -0.119 0.000 1.723 275 M HN 0.457 nan 8.290 nan 0.000 0.449 276 Y N 0.393 120.737 120.300 0.074 0.000 4.884 276 Y HA -0.272 4.278 4.550 0.000 0.000 0.276 276 Y C -0.655 175.210 175.900 -0.058 0.000 0.915 276 Y CA 1.100 59.176 58.100 -0.040 0.000 1.768 276 Y CB -1.962 36.438 38.460 -0.100 0.000 1.172 276 Y HN 0.725 nan 8.280 nan 0.000 0.470 277 W N 1.371 122.678 121.300 0.012 0.000 2.266 277 W HA 0.387 5.048 4.660 0.001 0.000 0.317 277 W C 0.218 176.837 176.519 0.167 0.000 1.310 277 W CA -0.443 56.952 57.345 0.085 0.000 1.207 277 W CB 0.097 29.566 29.460 0.016 0.000 1.199 277 W HN -0.017 nan 8.180 nan 0.000 0.544 278 W N 4.930 126.433 121.300 0.339 0.000 2.158 278 W HA 0.178 4.838 4.660 0.000 0.000 0.339 278 W C 0.720 177.441 176.519 0.337 0.000 1.294 278 W CA 0.351 57.862 57.345 0.277 0.000 1.231 278 W CB 0.202 29.843 29.460 0.301 0.000 1.143 278 W HN 0.252 nan 8.180 nan 0.000 0.571 279 H N 0.297 119.509 119.070 0.237 0.000 2.974 279 H HA 0.358 4.915 4.556 0.001 0.000 0.366 279 H C -1.862 173.549 175.328 0.139 0.000 1.155 279 H CA -1.021 55.110 56.048 0.138 0.000 1.186 279 H CB 1.442 31.169 29.762 -0.058 0.000 1.799 279 H HN 0.696 nan 8.280 nan 0.000 0.541 280 H N 2.709 121.894 119.070 0.192 0.000 2.547 280 H HA 0.646 5.202 4.556 0.000 0.000 0.342 280 H C -1.360 174.064 175.328 0.160 0.000 1.048 280 H CA -0.635 55.487 56.048 0.123 0.000 1.204 280 H CB 1.096 30.912 29.762 0.089 0.000 1.493 280 H HN 0.566 nan 8.280 nan 0.000 0.511 281 I N 5.302 125.821 120.570 -0.085 0.000 2.466 281 I HA 0.242 4.412 4.170 0.000 0.000 0.289 281 I C -1.103 175.036 176.117 0.036 0.000 1.026 281 I CA -0.595 60.749 61.300 0.073 0.000 1.078 281 I CB 1.890 39.983 38.000 0.155 0.000 1.249 281 I HN 0.719 nan 8.210 nan 0.000 0.429 282 E N 4.303 124.590 120.200 0.144 0.000 2.256 282 E HA 0.508 4.858 4.350 0.000 0.000 0.268 282 E C -1.412 175.277 176.600 0.148 0.000 0.877 282 E CA -0.855 55.643 56.400 0.164 0.000 0.757 282 E CB 1.937 31.801 29.700 0.274 0.000 1.183 282 E HN 0.309 nan 8.360 nan 0.000 0.418 283 S N 3.566 119.334 115.700 0.113 0.000 2.499 283 S HA 0.196 4.666 4.470 0.000 0.000 0.275 283 S C 0.584 175.232 174.600 0.080 0.000 1.257 283 S CA -0.698 57.550 58.200 0.080 0.000 1.050 283 S CB 0.156 63.363 63.200 0.013 0.000 0.937 283 S HN 0.379 nan 8.310 nan 0.000 0.490 284 L N 3.889 125.157 121.223 0.075 0.000 2.543 284 L HA 0.023 4.363 4.340 0.000 0.000 0.285 284 L C 0.329 177.237 176.870 0.065 0.000 1.236 284 L CA -0.035 54.840 54.840 0.058 0.000 0.871 284 L CB -0.253 41.830 42.059 0.041 0.000 1.121 284 L HN 0.500 nan 8.230 nan 0.000 0.501 285 L N 4.714 125.969 121.223 0.054 0.000 2.525 285 L HA -0.027 4.313 4.340 0.000 0.000 0.278 285 L C 1.019 177.921 176.870 0.053 0.000 1.218 285 L CA 0.062 54.930 54.840 0.046 0.000 0.878 285 L CB -0.159 41.917 42.059 0.028 0.000 1.127 285 L HN 0.740 nan 8.230 nan 0.000 0.492 286 N N 2.183 120.913 118.700 0.050 0.000 2.714 286 N HA -0.175 4.565 4.740 0.000 0.000 0.250 286 N C 0.816 176.367 175.510 0.068 0.000 1.117 286 N CA 1.013 54.094 53.050 0.052 0.000 0.719 286 N CB -1.086 37.428 38.487 0.045 0.000 1.081 286 N HN 0.989 nan 8.380 nan 0.000 0.557 287 G N -0.800 108.048 108.800 0.081 0.000 3.159 287 G HA2 0.484 4.444 3.960 0.000 0.000 0.232 287 G HA3 0.484 4.444 3.960 0.000 0.000 0.232 287 G C 0.928 175.896 174.900 0.113 0.000 1.116 287 G CA 0.977 46.146 45.100 0.116 0.000 0.767 287 G HN 0.794 nan 8.290 nan 0.000 0.547 288 G N 0.307 109.154 108.800 0.078 0.000 2.725 288 G HA2 -0.110 3.850 3.960 0.000 0.000 0.220 288 G HA3 -0.110 3.850 3.960 0.000 0.000 0.220 288 G C 0.238 175.170 174.900 0.054 0.000 1.357 288 G CA -0.351 44.787 45.100 0.064 0.000 0.866 288 G HN 1.121 nan 8.290 nan 0.000 0.548 289 I N -1.138 119.460 120.570 0.046 0.000 2.779 289 I HA 0.669 4.839 4.170 0.000 0.000 0.285 289 I C 0.836 176.979 176.117 0.044 0.000 1.134 289 I CA 0.131 61.453 61.300 0.038 0.000 1.398 289 I CB 1.207 39.238 38.000 0.052 0.000 1.404 289 I HN 1.031 nan 8.210 nan 0.000 0.587 290 T N 3.668 118.238 114.554 0.027 0.000 2.912 290 T HA 0.766 5.116 4.350 0.000 0.000 0.288 290 T C -0.477 174.257 174.700 0.057 0.000 1.030 290 T CA -0.770 61.348 62.100 0.030 0.000 1.020 290 T CB 1.917 70.798 68.868 0.022 0.000 1.056 290 T HN 0.581 nan 8.240 nan 0.000 0.480 291 I N 1.284 121.881 120.570 0.045 0.000 2.619 291 I HA 0.537 4.708 4.170 0.000 0.000 0.292 291 I C -0.577 175.534 176.117 -0.010 0.000 1.100 291 I CA -0.722 60.625 61.300 0.078 0.000 1.043 291 I CB 2.725 40.814 38.000 0.147 0.000 1.239 291 I HN 0.759 nan 8.210 nan 0.000 0.420 292 T N 4.350 118.883 114.554 -0.034 0.000 2.900 292 T HA 0.564 4.915 4.350 0.000 0.000 0.303 292 T C -1.027 173.578 174.700 -0.158 0.000 1.142 292 T CA -0.553 61.416 62.100 -0.219 0.000 1.007 292 T CB 2.679 71.271 68.868 -0.458 0.000 1.156 292 T HN 0.177 nan 8.240 nan 0.000 0.490 293 V N 3.720 123.505 119.914 -0.216 0.000 2.531 293 V HA 0.539 4.659 4.120 0.000 0.000 0.301 293 V C -0.505 175.482 176.094 -0.179 0.000 1.034 293 V CA -1.006 61.215 62.300 -0.132 0.000 0.865 293 V CB 1.770 33.581 31.823 -0.020 0.000 0.995 293 V HN 0.993 nan 8.190 nan 0.000 0.424 294 N N 3.288 121.844 118.700 -0.239 0.000 2.485 294 N HA 0.627 5.367 4.740 0.000 0.000 0.280 294 N C -1.365 174.055 175.510 -0.151 0.000 1.205 294 N CA -0.683 52.265 53.050 -0.169 0.000 0.959 294 N CB 1.250 39.473 38.487 -0.441 0.000 1.206 294 N HN 0.288 nan 8.380 nan 0.000 0.545 295 F N -0.349 119.575 119.950 -0.044 0.000 2.610 295 F HA 0.340 4.867 4.527 0.000 0.000 0.355 295 F C -0.931 174.983 175.800 0.191 0.000 1.140 295 F CA -0.676 57.422 58.000 0.164 0.000 1.037 295 F CB 0.932 40.206 39.000 0.458 0.000 1.287 295 F HN 0.325 nan 8.300 nan 0.000 0.457 296 W N 4.255 125.633 121.300 0.131 0.000 2.349 296 W HA 0.433 5.094 4.660 0.002 0.000 0.309 296 W C -1.062 175.374 176.519 -0.139 0.000 1.083 296 W CA -1.358 56.009 57.345 0.036 0.000 1.224 296 W CB 1.037 30.486 29.460 -0.019 0.000 1.256 296 W HN 0.366 nan 8.180 nan 0.000 0.461 297 Y N 2.095 122.521 120.300 0.211 0.000 2.429 297 Y HA 0.288 4.838 4.550 0.000 0.000 0.342 297 Y C 0.735 176.585 175.900 -0.082 0.000 1.004 297 Y CA -1.054 57.102 58.100 0.092 0.000 1.075 297 Y CB 1.651 40.177 38.460 0.109 0.000 1.214 297 Y HN 0.130 nan 8.280 nan 0.000 0.455 298 K N 1.331 121.795 120.400 0.106 0.000 2.355 298 K HA 0.257 4.577 4.320 0.000 0.000 0.270 298 K C 0.565 177.154 176.600 -0.017 0.000 1.003 298 K CA -0.103 56.193 56.287 0.015 0.000 0.957 298 K CB 0.495 33.024 32.500 0.049 0.000 0.939 298 K HN 0.937 nan 8.250 nan 0.000 0.482 299 G N 0.943 109.700 108.800 -0.072 0.000 2.634 299 G HA2 0.343 4.303 3.960 0.000 0.000 0.255 299 G HA3 0.343 4.303 3.960 0.000 0.000 0.255 299 G C -0.199 174.758 174.900 0.096 0.000 1.205 299 G CA -0.441 44.617 45.100 -0.070 0.000 0.884 299 G HN 0.717 nan 8.290 nan 0.000 0.549 300 A N 0.823 123.758 122.820 0.192 0.000 2.387 300 A HA 0.528 4.848 4.320 0.000 0.000 0.251 300 A C -1.278 176.385 177.584 0.131 0.000 1.113 300 A CA -0.527 51.631 52.037 0.202 0.000 0.794 300 A CB -0.351 18.784 19.000 0.225 0.000 1.069 300 A HN 0.644 nan 8.150 nan 0.000 0.506 301 P HA 0.234 nan 4.420 nan 0.000 0.277 301 P C -0.597 176.748 177.300 0.074 0.000 1.240 301 P CA -0.125 63.023 63.100 0.080 0.000 0.798 301 P CB 0.403 32.141 31.700 0.064 0.000 0.979 302 T N 3.989 118.579 114.554 0.060 0.000 2.779 302 T HA 0.261 4.611 4.350 0.000 0.000 0.296 302 T C -1.488 173.227 174.700 0.025 0.000 0.938 302 T CA -0.360 61.766 62.100 0.044 0.000 1.119 302 T CB -0.699 68.187 68.868 0.030 0.000 0.891 302 T HN 0.419 nan 8.240 nan 0.000 0.526 308 Y N 1.994 122.282 120.300 -0.020 0.000 2.354 308 Y HA 0.471 5.021 4.550 0.001 0.000 0.322 308 Y C -1.524 174.366 175.900 -0.017 0.000 1.253 308 Y CA -1.328 56.757 58.100 -0.026 0.000 1.272 308 Y CB 0.445 38.890 38.460 -0.025 0.000 1.255 308 Y HN 0.361 nan 8.280 nan 0.000 0.500 309 P HA 0.169 nan 4.420 nan 0.000 0.278 309 P C -1.097 176.207 177.300 0.006 0.000 1.238 309 P CA -0.468 62.714 63.100 0.135 0.000 0.794 309 P CB 1.006 32.751 31.700 0.075 0.000 0.955 310 L N 1.470 122.689 121.223 -0.007 0.000 2.456 310 L HA 0.287 4.627 4.340 0.000 0.000 0.272 310 L C 1.292 178.074 176.870 -0.147 0.000 1.189 310 L CA 0.525 55.275 54.840 -0.149 0.000 0.846 310 L CB -0.662 41.312 42.059 -0.142 0.000 1.111 310 L HN 0.576 nan 8.230 nan 0.000 0.475 311 K N 2.685 122.951 120.400 -0.224 0.000 2.202 311 K HA 0.557 4.877 4.320 0.000 0.000 0.264 311 K C 1.272 177.702 176.600 -0.283 0.000 1.010 311 K CA 0.250 56.409 56.287 -0.214 0.000 0.940 311 K CB -0.181 32.200 32.500 -0.199 0.000 0.983 311 K HN 0.836 nan 8.250 nan 0.000 0.475 312 A N 0.990 123.711 122.820 -0.165 0.000 1.927 312 A HA -0.262 4.059 4.320 0.000 0.000 0.220 312 A C 2.053 179.471 177.584 -0.277 0.000 1.185 312 A CA 2.424 54.355 52.037 -0.176 0.000 0.639 312 A CB -0.993 17.947 19.000 -0.100 0.000 0.820 312 A HN 1.111 nan 8.150 nan 0.000 0.451 313 H N -1.072 117.823 119.070 -0.292 0.000 2.457 313 H HA -0.044 4.512 4.556 0.001 0.000 0.294 313 H C 1.732 176.705 175.328 -0.592 0.000 1.064 313 H CA 1.416 57.138 56.048 -0.544 0.000 1.330 313 H CB -0.500 28.932 29.762 -0.550 0.000 1.395 313 H HN 0.661 nan 8.280 nan 0.000 0.541 314 Q N 1.088 120.350 119.800 -0.896 0.000 2.119 314 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 314 Q C 2.253 178.020 176.000 -0.389 0.000 0.972 314 Q CA 1.043 56.486 55.803 -0.599 0.000 0.847 314 Q CB 0.148 28.564 28.738 -0.536 0.000 0.903 314 Q HN 0.480 nan 8.270 nan 0.000 0.433 315 K N 0.055 120.239 120.400 -0.359 0.000 2.097 315 K HA -0.109 4.211 4.320 0.000 0.000 0.206 315 K C 2.043 178.437 176.600 -0.343 0.000 1.049 315 K CA 1.111 57.221 56.287 -0.295 0.000 0.933 315 K CB 0.003 32.344 32.500 -0.265 0.000 0.717 315 K HN 0.023 nan 8.250 nan 0.000 0.442 316 V N 1.304 120.971 119.914 -0.412 0.000 2.343 316 V HA -0.253 3.867 4.120 0.000 0.000 0.247 316 V C 2.331 178.284 176.094 -0.234 0.000 1.051 316 V CA 2.002 64.058 62.300 -0.407 0.000 1.036 316 V CB -0.656 30.928 31.823 -0.398 0.000 0.654 316 V HN 0.350 nan 8.190 nan 0.000 0.451 317 A N -0.080 122.581 122.820 -0.264 0.000 1.940 317 A HA -0.201 4.120 4.320 0.000 0.000 0.219 317 A C 2.186 179.724 177.584 -0.076 0.000 1.176 317 A CA 2.011 53.986 52.037 -0.103 0.000 0.631 317 A CB -0.543 18.386 19.000 -0.118 0.000 0.814 317 A HN 0.524 nan 8.150 nan 0.000 0.446 318 I N -0.943 119.549 120.570 -0.131 0.000 2.202 318 I HA -0.294 3.877 4.170 0.000 0.000 0.242 318 I C 2.726 178.794 176.117 -0.082 0.000 1.091 318 I CA 1.577 62.818 61.300 -0.099 0.000 1.368 318 I CB -0.340 37.589 38.000 -0.117 0.000 1.058 318 I HN 0.346 nan 8.210 nan 0.000 0.410 319 M N -0.119 119.406 119.600 -0.124 0.000 2.159 319 M HA -0.193 4.287 4.480 0.000 0.000 0.263 319 M C 2.450 178.747 176.300 -0.005 0.000 1.063 319 M CA 1.753 56.999 55.300 -0.090 0.000 1.110 319 M CB -0.470 32.020 32.600 -0.184 0.000 1.374 319 M HN 0.128 nan 8.290 nan 0.000 0.411 320 R N 0.125 120.636 120.500 0.019 0.000 2.081 320 R HA -0.105 4.235 4.340 0.000 0.000 0.235 320 R C 1.975 178.293 176.300 0.030 0.000 1.131 320 R CA 1.260 57.396 56.100 0.059 0.000 0.960 320 R CB -0.533 29.827 30.300 0.099 0.000 0.856 320 R HN 0.420 nan 8.270 nan 0.000 0.436 321 N N 0.681 119.392 118.700 0.018 0.000 2.120 321 N HA -0.112 4.628 4.740 0.000 0.000 0.188 321 N C 1.764 177.290 175.510 0.027 0.000 1.024 321 N CA 1.013 54.074 53.050 0.018 0.000 0.852 321 N CB -0.118 38.374 38.487 0.008 0.000 1.003 321 N HN 0.097 nan 8.380 nan 0.000 0.424 322 I N 1.969 122.550 120.570 0.019 0.000 2.179 322 I HA -0.198 3.972 4.170 0.000 0.000 0.242 322 I C 2.014 178.169 176.117 0.064 0.000 1.088 322 I CA 1.148 62.465 61.300 0.029 0.000 1.357 322 I CB -1.159 36.847 38.000 0.010 0.000 1.051 322 I HN 0.228 nan 8.210 nan 0.000 0.409 323 E N 0.637 120.882 120.200 0.074 0.000 2.085 323 E HA -0.232 4.118 4.350 0.000 0.000 0.194 323 E C 2.190 178.898 176.600 0.180 0.000 0.994 323 E CA 1.242 57.718 56.400 0.127 0.000 0.801 323 E CB -0.071 29.693 29.700 0.108 0.000 0.743 323 E HN 0.476 nan 8.360 nan 0.000 0.453 324 K N 0.279 120.732 120.400 0.089 0.000 2.026 324 K HA -0.120 4.200 4.320 0.000 0.000 0.208 324 K C 2.187 178.887 176.600 0.166 0.000 1.048 324 K CA 1.438 57.791 56.287 0.110 0.000 0.929 324 K CB -0.127 32.392 32.500 0.033 0.000 0.713 324 K HN 0.099 nan 8.250 nan 0.000 0.439 325 M N 0.356 120.018 119.600 0.103 0.000 2.117 325 M HA -0.180 4.301 4.480 0.000 0.000 0.262 325 M C 1.960 178.311 176.300 0.084 0.000 1.065 325 M CA 1.159 56.507 55.300 0.080 0.000 1.114 325 M CB -0.191 32.441 32.600 0.052 0.000 1.361 325 M HN 0.053 nan 8.290 nan 0.000 0.408 326 L N 0.137 121.418 121.223 0.098 0.000 2.046 326 L HA -0.075 4.265 4.340 0.000 0.000 0.208 326 L C 2.618 179.530 176.870 0.070 0.000 1.077 326 L CA 2.002 56.891 54.840 0.081 0.000 0.747 326 L CB -1.850 40.263 42.059 0.091 0.000 0.896 326 L HN 0.332 nan 8.230 nan 0.000 0.432 327 G N -1.204 107.665 108.800 0.116 0.000 2.440 327 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 327 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 327 G C 1.476 176.362 174.900 -0.023 0.000 1.154 327 G CA 0.481 45.561 45.100 -0.034 0.000 0.767 327 G HN 0.411 nan 8.290 nan 0.000 0.552 328 E N 0.706 120.940 120.200 0.057 0.000 2.072 328 E HA -0.031 4.320 4.350 0.000 0.000 0.190 328 E C 2.955 179.567 176.600 0.021 0.000 0.982 328 E CA 0.899 57.322 56.400 0.038 0.000 0.803 328 E CB -0.267 29.468 29.700 0.058 0.000 0.755 328 E HN 0.392 nan 8.360 nan 0.000 0.453 329 A N 1.190 124.027 122.820 0.028 0.000 1.930 329 A HA -0.083 4.237 4.320 0.000 0.000 0.217 329 A C 2.204 179.794 177.584 0.010 0.000 1.175 329 A CA 0.867 52.916 52.037 0.020 0.000 0.627 329 A CB -0.459 18.556 19.000 0.026 0.000 0.815 329 A HN 0.126 nan 8.150 nan 0.000 0.443 330 L N -1.458 119.768 121.223 0.004 0.000 2.492 330 L HA 0.184 4.525 4.340 0.000 0.000 0.223 330 L C 1.852 178.712 176.870 -0.018 0.000 1.132 330 L CA 0.565 55.402 54.840 -0.005 0.000 0.850 330 L CB -0.204 41.851 42.059 -0.007 0.000 0.966 330 L HN 0.555 nan 8.230 nan 0.000 0.454 331 G N 0.621 109.407 108.800 -0.023 0.000 2.184 331 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 331 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 331 G C 0.106 174.976 174.900 -0.050 0.000 0.975 331 G CA 0.425 45.508 45.100 -0.029 0.000 0.642 331 G HN 0.412 nan 8.290 nan 0.000 0.536 332 N N -0.584 118.073 118.700 -0.071 0.000 2.542 332 N HA 0.458 5.198 4.740 0.000 0.000 0.288 332 N C -1.744 173.683 175.510 -0.139 0.000 1.115 332 N CA -1.562 51.430 53.050 -0.098 0.000 0.924 332 N CB 1.907 40.349 38.487 -0.075 0.000 1.526 332 N HN -0.124 nan 8.380 nan 0.000 0.515 333 P HA -0.089 nan 4.420 nan 0.000 0.220 333 P C 0.777 178.006 177.300 -0.118 0.000 1.148 333 P CA 1.132 64.052 63.100 -0.300 0.000 0.803 333 P CB 0.476 31.927 31.700 -0.415 0.000 0.782 334 Q N -0.400 119.313 119.800 -0.146 0.000 2.437 334 Q HA -0.108 4.233 4.340 0.000 0.000 0.210 334 Q C 1.576 177.549 176.000 -0.045 0.000 0.972 334 Q CA 0.784 56.514 55.803 -0.121 0.000 0.903 334 Q CB -0.205 28.417 28.738 -0.192 0.000 0.967 334 Q HN 0.471 nan 8.270 nan 0.000 0.486 335 E N -0.529 119.647 120.200 -0.040 0.000 2.478 335 E HA -0.043 4.307 4.350 0.000 0.000 0.194 335 E C 1.681 178.293 176.600 0.020 0.000 1.045 335 E CA -0.034 56.359 56.400 -0.011 0.000 0.868 335 E CB 0.466 30.156 29.700 -0.018 0.000 0.885 335 E HN 0.110 nan 8.360 nan 0.000 0.505 336 V N 0.754 120.691 119.914 0.037 0.000 2.295 336 V HA -0.232 3.888 4.120 0.000 0.000 0.246 336 V C 2.304 178.452 176.094 0.090 0.000 1.049 336 V CA 2.155 64.503 62.300 0.080 0.000 1.024 336 V CB -0.856 31.050 31.823 0.138 0.000 0.648 336 V HN 0.404 nan 8.190 nan 0.000 0.447 337 G N 0.424 109.283 108.800 0.098 0.000 2.453 337 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 337 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 337 G C -0.173 174.769 174.900 0.071 0.000 1.201 337 G CA 1.163 46.320 45.100 0.095 0.000 0.784 337 G HN 0.501 nan 8.290 nan 0.000 0.545 338 P HA -0.101 nan 4.420 nan 0.000 0.216 338 P C 2.072 179.399 177.300 0.045 0.000 1.153 338 P CA 0.674 63.801 63.100 0.044 0.000 0.858 338 P CB -0.116 31.602 31.700 0.031 0.000 0.789 339 L N -1.302 119.949 121.223 0.045 0.000 2.017 339 L HA -0.161 4.179 4.340 0.000 0.000 0.208 339 L C 2.270 179.172 176.870 0.054 0.000 1.073 339 L CA 1.545 56.412 54.840 0.045 0.000 0.745 339 L CB -0.776 41.308 42.059 0.042 0.000 0.894 339 L HN -0.117 nan 8.230 nan 0.000 0.432 340 L N -0.209 121.050 121.223 0.061 0.000 2.042 340 L HA -0.259 4.082 4.340 0.000 0.000 0.210 340 L C 2.411 179.322 176.870 0.068 0.000 1.076 340 L CA 1.318 56.196 54.840 0.063 0.000 0.749 340 L CB -0.834 41.268 42.059 0.072 0.000 0.893 340 L HN 0.407 nan 8.230 nan 0.000 0.432 341 N N -0.637 118.103 118.700 0.067 0.000 2.120 341 N HA -0.153 4.588 4.740 0.000 0.000 0.188 341 N C 1.813 177.361 175.510 0.064 0.000 1.024 341 N CA 1.875 54.964 53.050 0.065 0.000 0.852 341 N CB -0.265 38.257 38.487 0.058 0.000 1.003 341 N HN 0.278 nan 8.380 nan 0.000 0.424 342 T N 1.609 116.197 114.554 0.057 0.000 2.788 342 T HA -0.034 4.316 4.350 0.000 0.000 0.268 342 T C 2.041 176.783 174.700 0.069 0.000 1.044 342 T CA 0.830 62.962 62.100 0.053 0.000 1.139 342 T CB -0.020 68.874 68.868 0.044 0.000 0.867 342 T HN 0.217 nan 8.240 nan 0.000 0.454 343 M N 0.400 120.050 119.600 0.083 0.000 2.132 343 M HA 0.019 4.499 4.480 0.000 0.000 0.263 343 M C 2.314 178.726 176.300 0.186 0.000 1.065 343 M CA 1.507 56.878 55.300 0.119 0.000 1.122 343 M CB -0.292 32.368 32.600 0.101 0.000 1.365 343 M HN 0.390 nan 8.290 nan 0.000 0.411 344 I N -1.254 119.413 120.570 0.162 0.000 3.081 344 I HA 0.021 4.191 4.170 0.000 0.000 0.274 344 I C 0.364 176.566 176.117 0.141 0.000 1.178 344 I CA -0.055 61.376 61.300 0.218 0.000 1.460 344 I CB -0.127 37.976 38.000 0.171 0.000 1.137 344 I HN -0.038 nan 8.210 nan 0.000 0.443 345 K N 2.651 123.105 120.400 0.090 0.000 2.416 345 K HA 0.256 4.576 4.320 0.000 0.000 0.283 345 K C 0.874 177.495 176.600 0.035 0.000 1.037 345 K CA 0.535 56.857 56.287 0.058 0.000 0.995 345 K CB 0.424 32.951 32.500 0.045 0.000 0.938 345 K HN 0.476 nan 8.250 nan 0.000 0.475 346 G N 2.641 111.454 108.800 0.021 0.000 2.162 346 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 346 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 346 G C 0.815 175.691 174.900 -0.039 0.000 0.976 346 G CA 0.422 45.519 45.100 -0.004 0.000 0.655 346 G HN 0.707 nan 8.290 nan 0.000 0.533 347 R N -2.279 118.193 120.500 -0.046 0.000 2.437 347 R HA 0.276 4.616 4.340 0.000 0.000 0.184 347 R C 1.335 177.428 176.300 -0.345 0.000 0.850 347 R CA 0.857 56.845 56.100 -0.187 0.000 1.073 347 R CB 0.268 30.483 30.300 -0.142 0.000 1.336 347 R HN 0.411 nan 8.270 nan 0.000 0.640 348 Y N 0.929 121.236 120.300 0.012 0.000 2.471 348 Y HA 0.176 4.727 4.550 0.000 0.000 0.249 348 Y C 0.427 176.335 175.900 0.014 0.000 1.116 348 Y CA -0.879 57.228 58.100 0.012 0.000 1.240 348 Y CB 0.461 38.928 38.460 0.013 0.000 1.251 348 Y HN 0.120 nan 8.280 nan 0.000 0.527 349 N N 0.000 118.782 118.700 0.136 0.000 1.763 349 N HA 0.000 4.740 4.740 0.000 0.000 0.220 349 N CA 0.000 53.107 53.050 0.095 0.000 0.885 349 N CB 0.000 38.539 38.487 0.086 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667