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 2wa3_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 FWYKGAPTPK RIEYPLKAHQ 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 0.000 176.506 176.600 -0.156 0.000 1.382 15 E CA 0.000 56.406 56.400 0.010 0.000 0.976 15 E CB 0.000 29.733 29.700 0.055 0.000 0.812 16 P HA 0.299 nan 4.420 nan 0.000 0.271 16 P C -0.448 176.569 177.300 -0.471 0.000 1.220 16 P CA -0.237 62.294 63.100 -0.948 0.000 0.768 16 P CB 0.546 31.450 31.700 -1.326 0.000 0.848 17 R N 2.296 122.604 120.500 -0.320 0.000 2.491 17 R HA 0.130 4.472 4.340 0.004 0.000 0.283 17 R C 0.245 176.452 176.300 -0.154 0.000 1.072 17 R CA -0.117 55.913 56.100 -0.117 0.000 1.048 17 R CB 0.563 30.901 30.300 0.064 0.000 0.983 17 R HN 0.486 nan 8.270 nan 0.000 0.450 18 E N 3.245 123.389 120.200 -0.093 0.000 2.089 18 E HA 0.044 4.397 4.350 0.004 0.000 0.284 18 E C -0.410 176.179 176.600 -0.019 0.000 1.023 18 E CA -0.242 56.115 56.400 -0.072 0.000 0.819 18 E CB 1.093 30.755 29.700 -0.064 0.000 1.076 18 E HN 0.420 nan 8.360 nan 0.000 0.396 19 E N 1.062 121.263 120.200 0.001 0.000 2.437 19 E HA 0.126 4.479 4.350 0.004 0.000 0.263 19 E C -0.035 176.577 176.600 0.019 0.000 1.030 19 E CA -0.123 56.298 56.400 0.035 0.000 0.934 19 E CB 0.601 30.336 29.700 0.058 0.000 0.943 19 E HN 0.519 nan 8.360 nan 0.000 0.444 20 A N 1.898 124.733 122.820 0.025 0.000 2.483 20 A HA 0.419 4.742 4.320 0.004 0.000 0.238 20 A C 1.187 178.779 177.584 0.015 0.000 1.070 20 A CA 0.411 52.458 52.037 0.016 0.000 0.770 20 A CB -0.286 18.724 19.000 0.016 0.000 1.008 20 A HN 0.889 nan 8.150 nan 0.000 0.497 21 G N 0.104 108.909 108.800 0.009 0.000 2.147 21 G HA2 0.156 4.118 3.960 0.004 0.000 0.244 21 G HA3 0.156 4.118 3.960 0.004 0.000 0.244 21 G C 1.048 175.951 174.900 0.005 0.000 1.005 21 G CA 1.022 46.127 45.100 0.008 0.000 0.713 21 G HN 2.646 nan 8.290 nan 0.000 0.515 22 A N -2.045 120.775 122.820 -0.000 0.000 2.829 22 A HA -0.270 4.053 4.320 0.004 0.000 0.267 22 A C 1.635 179.216 177.584 -0.006 0.000 1.370 22 A CA 2.000 54.034 52.037 -0.006 0.000 0.900 22 A CB -1.794 17.203 19.000 -0.007 0.000 1.044 22 A HN 1.437 nan 8.150 nan 0.000 0.691 23 L N -0.797 120.427 121.223 0.001 0.000 2.749 23 L HA 0.286 4.628 4.340 0.004 0.000 0.245 23 L C 1.573 178.439 176.870 -0.006 0.000 1.156 23 L CA 0.735 55.578 54.840 0.005 0.000 0.890 23 L CB -1.137 40.935 42.059 0.021 0.000 1.036 23 L HN 1.486 nan 8.230 nan 0.000 0.441 24 G N 0.266 109.052 108.800 -0.023 0.000 2.795 24 G HA2 -0.189 3.774 3.960 0.004 0.000 0.664 24 G HA3 -0.189 3.774 3.960 0.004 0.000 0.664 24 G C -2.713 172.143 174.900 -0.073 0.000 1.381 24 G CA -1.012 44.061 45.100 -0.045 0.000 0.853 24 G HN 0.058 nan 8.290 nan 0.000 0.545 25 P HA 0.385 nan 4.420 nan 0.000 0.268 25 P C 0.924 178.104 177.300 -0.199 0.000 1.204 25 P CA 0.819 63.796 63.100 -0.204 0.000 0.768 25 P CB 0.967 32.515 31.700 -0.254 0.000 0.842 26 A N 4.654 127.319 122.820 -0.259 0.000 1.898 26 A HA -0.013 4.309 4.320 0.004 0.000 0.216 26 A C 0.773 178.216 177.584 -0.236 0.000 1.181 26 A CA 0.984 52.884 52.037 -0.228 0.000 0.620 26 A CB -0.599 18.242 19.000 -0.264 0.000 0.819 26 A HN 0.762 nan 8.150 nan 0.000 0.442 27 W N -0.956 120.149 121.300 -0.325 0.000 3.047 27 W HA 0.598 5.261 4.660 0.004 0.000 0.341 27 W C -1.649 174.794 176.519 -0.127 0.000 1.225 27 W CA -0.704 56.503 57.345 -0.231 0.000 1.150 27 W CB 0.042 29.331 29.460 -0.285 0.000 1.470 27 W HN 0.272 nan 8.180 nan 0.000 0.578 28 D N -1.610 118.871 120.400 0.136 0.000 2.533 28 D HA 0.258 4.901 4.640 0.004 0.000 0.247 28 D C 0.698 177.160 176.300 0.271 0.000 1.056 28 D CA -0.581 53.445 54.000 0.044 0.000 1.054 28 D CB 1.489 42.275 40.800 -0.024 0.000 1.400 28 D HN 0.245 nan 8.370 nan 0.000 0.533 29 E N -0.082 120.220 120.200 0.170 0.000 2.204 29 E HA -0.156 4.196 4.350 0.004 0.000 0.194 29 E C 1.748 178.423 176.600 0.125 0.000 0.989 29 E CA 1.289 57.808 56.400 0.198 0.000 0.824 29 E CB -0.366 29.403 29.700 0.114 0.000 0.756 29 E HN 0.578 nan 8.360 nan 0.000 0.477 30 S N 0.714 116.466 115.700 0.087 0.000 2.507 30 S HA -0.132 4.340 4.470 0.004 0.000 0.235 30 S C 1.599 176.233 174.600 0.057 0.000 0.988 30 S CA 0.602 58.834 58.200 0.052 0.000 0.944 30 S CB -0.180 63.040 63.200 0.034 0.000 0.762 30 S HN 0.260 nan 8.310 nan 0.000 0.526 31 Q N 0.395 120.253 119.800 0.096 0.000 2.320 31 Q HA 0.370 4.712 4.340 0.004 0.000 0.201 31 Q C -0.307 175.724 176.000 0.051 0.000 0.910 31 Q CA 0.056 55.906 55.803 0.079 0.000 0.946 31 Q CB 0.111 28.916 28.738 0.112 0.000 1.062 31 Q HN 0.555 nan 8.270 nan 0.000 0.503 32 L N 1.270 122.521 121.223 0.046 0.000 2.317 32 L HA 0.428 4.771 4.340 0.004 0.000 0.281 32 L C 0.217 177.068 176.870 -0.031 0.000 1.024 32 L CA -0.751 54.101 54.840 0.020 0.000 0.810 32 L CB 1.391 43.471 42.059 0.035 0.000 1.240 32 L HN 0.026 nan 8.230 nan 0.000 0.427 33 R N 0.938 121.402 120.500 -0.061 0.000 2.637 33 R HA 0.341 4.684 4.340 0.004 0.000 0.269 33 R C -0.140 175.903 176.300 -0.428 0.000 1.089 33 R CA -0.331 55.629 56.100 -0.235 0.000 1.177 33 R CB 0.935 31.082 30.300 -0.254 0.000 1.091 33 R HN 0.728 nan 8.270 nan 0.000 0.540 34 S N 0.403 115.785 115.700 -0.531 0.000 2.532 34 S HA 0.613 5.086 4.470 0.004 0.000 0.301 34 S C -1.172 173.046 174.600 -0.636 0.000 1.083 34 S CA -0.827 57.096 58.200 -0.462 0.000 1.025 34 S CB 1.083 64.154 63.200 -0.215 0.000 1.056 34 S HN 0.439 nan 8.310 nan 0.000 0.494 35 Y N -0.045 120.160 120.300 -0.159 0.000 2.705 35 Y HA 0.534 5.086 4.550 0.004 0.000 0.332 35 Y C 1.450 177.157 175.900 -0.322 0.000 1.157 35 Y CA -1.133 56.821 58.100 -0.244 0.000 1.091 35 Y CB 1.393 39.559 38.460 -0.490 0.000 1.301 35 Y HN 0.771 nan 8.280 nan 0.000 0.488 36 S N -0.433 115.244 115.700 -0.037 0.000 2.575 36 S HA 0.193 4.665 4.470 0.004 0.000 0.215 36 S C -0.279 174.317 174.600 -0.008 0.000 0.966 36 S CA -0.043 58.189 58.200 0.053 0.000 0.911 36 S CB -0.836 62.536 63.200 0.286 0.000 0.780 36 S HN 0.381 nan 8.310 nan 0.000 0.514 37 F N 0.637 120.600 119.950 0.021 0.000 2.579 37 F HA 0.923 5.453 4.527 0.004 0.000 0.324 37 F C -3.008 172.787 175.800 -0.007 0.000 1.058 37 F CA -3.104 54.858 58.000 -0.063 0.000 0.944 37 F CB -0.057 38.834 39.000 -0.183 0.000 1.245 37 F HN -0.231 nan 8.300 nan 0.000 0.477 38 P HA 0.487 nan 4.420 nan 0.000 0.279 38 P C -1.035 176.366 177.300 0.169 0.000 1.252 38 P CA -0.337 62.819 63.100 0.093 0.000 0.811 38 P CB 1.754 33.477 31.700 0.038 0.000 1.035 39 T N -1.363 113.236 114.554 0.074 0.000 2.883 39 T HA 0.676 5.029 4.350 0.004 0.000 0.301 39 T C -0.330 174.342 174.700 -0.046 0.000 1.158 39 T CA -1.041 61.071 62.100 0.020 0.000 1.007 39 T CB 1.917 70.830 68.868 0.075 0.000 1.186 39 T HN 0.294 nan 8.240 nan 0.000 0.499 40 R N 0.568 120.990 120.500 -0.131 0.000 2.854 40 R HA 0.640 4.983 4.340 0.004 0.000 0.271 40 R C -3.048 173.256 176.300 0.007 0.000 0.996 40 R CA -2.279 53.772 56.100 -0.082 0.000 0.961 40 R CB 1.711 31.921 30.300 -0.149 0.000 1.182 40 R HN 0.469 nan 8.270 nan 0.000 0.479 41 P HA 0.314 nan 4.420 nan 0.000 0.285 41 P C -0.178 177.222 177.300 0.167 0.000 1.259 41 P CA -0.390 62.777 63.100 0.112 0.000 0.794 41 P CB 0.512 32.270 31.700 0.097 0.000 0.940 42 I N 4.823 125.494 120.570 0.169 0.000 2.588 42 I HA 0.133 4.306 4.170 0.004 0.000 0.283 42 I C -1.702 174.474 176.117 0.098 0.000 1.119 42 I CA -1.756 59.628 61.300 0.140 0.000 1.419 42 I CB 0.026 38.070 38.000 0.073 0.000 1.394 42 I HN 0.206 nan 8.210 nan 0.000 0.562 43 P HA 0.211 nan 4.420 nan 0.000 0.276 43 P C -1.048 176.286 177.300 0.058 0.000 1.230 43 P CA -0.343 62.799 63.100 0.070 0.000 0.776 43 P CB 0.478 32.215 31.700 0.062 0.000 0.888 44 R N 2.694 123.228 120.500 0.056 0.000 2.207 44 R HA 0.597 4.940 4.340 0.004 0.000 0.334 44 R C -0.133 176.186 176.300 0.032 0.000 1.013 44 R CA -0.499 55.629 56.100 0.047 0.000 0.858 44 R CB 0.580 30.913 30.300 0.056 0.000 1.094 44 R HN 0.480 nan 8.270 nan 0.000 0.457 45 L N 0.349 121.584 121.223 0.021 0.000 2.303 45 L HA 0.464 4.807 4.340 0.004 0.000 0.256 45 L C 0.054 176.915 176.870 -0.014 0.000 1.034 45 L CA -1.041 53.805 54.840 0.009 0.000 0.832 45 L CB 2.210 44.280 42.059 0.019 0.000 1.403 45 L HN 0.473 nan 8.230 nan 0.000 0.419 46 S N -0.022 115.665 115.700 -0.022 0.000 2.584 46 S HA 0.045 4.517 4.470 0.004 0.000 0.273 46 S C 0.626 175.201 174.600 -0.041 0.000 1.311 46 S CA -0.306 57.866 58.200 -0.047 0.000 1.034 46 S CB 1.200 64.374 63.200 -0.043 0.000 0.939 46 S HN 0.710 nan 8.310 nan 0.000 0.513 47 Q N 2.748 122.499 119.800 -0.082 0.000 2.297 47 Q HA -0.067 4.276 4.340 0.004 0.000 0.204 47 Q C 1.396 177.410 176.000 0.022 0.000 0.962 47 Q CA 1.920 57.696 55.803 -0.045 0.000 0.879 47 Q CB -0.488 28.112 28.738 -0.230 0.000 0.947 47 Q HN 0.784 nan 8.270 nan 0.000 0.462 48 S N -0.305 115.386 115.700 -0.014 0.000 2.593 48 S HA 0.041 4.514 4.470 0.004 0.000 0.217 48 S C 0.393 174.992 174.600 -0.003 0.000 0.966 48 S CA -0.232 57.967 58.200 -0.003 0.000 0.914 48 S CB 0.092 63.279 63.200 -0.021 0.000 0.776 48 S HN 0.225 nan 8.310 nan 0.000 0.523 49 D N 2.881 123.281 120.400 -0.001 0.000 2.312 49 D HA 0.260 4.903 4.640 0.004 0.000 0.252 49 D C -1.798 174.505 176.300 0.004 0.000 1.150 49 D CA -2.090 51.910 54.000 0.001 0.000 0.870 49 D CB 1.763 42.564 40.800 0.002 0.000 1.153 49 D HN 0.008 nan 8.370 nan 0.000 0.457 50 P HA -0.037 nan 4.420 nan 0.000 0.220 50 P C 1.132 178.431 177.300 -0.001 0.000 1.148 50 P CA 0.804 63.901 63.100 -0.005 0.000 0.803 50 P CB 0.323 32.018 31.700 -0.008 0.000 0.782 51 R N -0.193 120.311 120.500 0.006 0.000 2.120 51 R HA -0.028 4.315 4.340 0.004 0.000 0.234 51 R C 2.252 178.562 176.300 0.016 0.000 1.123 51 R CA 1.386 57.493 56.100 0.012 0.000 0.975 51 R CB -0.929 29.382 30.300 0.017 0.000 0.866 51 R HN 0.159 nan 8.270 nan 0.000 0.446 52 A N 0.857 123.688 122.820 0.019 0.000 1.930 52 A HA -0.181 4.141 4.320 0.004 0.000 0.217 52 A C 1.948 179.542 177.584 0.017 0.000 1.175 52 A CA 1.365 53.421 52.037 0.031 0.000 0.627 52 A CB -0.194 18.832 19.000 0.043 0.000 0.815 52 A HN 0.179 nan 8.150 nan 0.000 0.443 53 E N -0.172 120.026 120.200 -0.003 0.000 2.107 53 E HA -0.137 4.215 4.350 0.004 0.000 0.191 53 E C 1.946 178.519 176.600 -0.044 0.000 0.982 53 E CA 1.219 57.595 56.400 -0.041 0.000 0.809 53 E CB -0.169 29.502 29.700 -0.050 0.000 0.756 53 E HN 0.742 nan 8.360 nan 0.000 0.459 54 E N 0.188 120.376 120.200 -0.020 0.000 2.038 54 E HA -0.236 4.117 4.350 0.004 0.000 0.195 54 E C 2.012 178.615 176.600 0.005 0.000 1.000 54 E CA 1.419 57.814 56.400 -0.008 0.000 0.803 54 E CB -0.224 29.478 29.700 0.005 0.000 0.750 54 E HN 0.277 nan 8.360 nan 0.000 0.448 55 L N 0.601 121.834 121.223 0.015 0.000 2.012 55 L HA -0.229 4.113 4.340 0.004 0.000 0.210 55 L C 2.706 179.604 176.870 0.047 0.000 1.073 55 L CA 1.313 56.171 54.840 0.030 0.000 0.748 55 L CB -0.461 41.617 42.059 0.032 0.000 0.891 55 L HN 0.295 nan 8.230 nan 0.000 0.431 56 I N -0.322 120.246 120.570 -0.004 0.000 2.286 56 I HA -0.259 3.914 4.170 0.004 0.000 0.248 56 I C 2.548 178.629 176.117 -0.060 0.000 1.115 56 I CA 1.163 62.385 61.300 -0.129 0.000 1.392 56 I CB -0.231 37.576 38.000 -0.322 0.000 1.065 56 I HN 0.284 nan 8.210 nan 0.000 0.418 57 E N 1.416 121.587 120.200 -0.048 0.000 2.216 57 E HA -0.145 4.208 4.350 0.004 0.000 0.192 57 E C 1.368 177.989 176.600 0.036 0.000 0.988 57 E CA 1.275 57.655 56.400 -0.032 0.000 0.834 57 E CB -0.187 29.479 29.700 -0.057 0.000 0.772 57 E HN 0.436 nan 8.360 nan 0.000 0.479 58 N N 0.616 119.350 118.700 0.056 0.000 2.322 58 N HA 0.061 4.804 4.740 0.004 0.000 0.194 58 N C -0.889 174.699 175.510 0.130 0.000 1.126 58 N CA 0.273 53.374 53.050 0.086 0.000 0.845 58 N CB 0.288 38.819 38.487 0.073 0.000 0.976 58 N HN 0.108 nan 8.380 nan 0.000 0.475 59 E N 0.440 120.739 120.200 0.165 0.000 2.230 59 E HA -0.226 4.127 4.350 0.004 0.000 0.206 59 E C -1.001 175.616 176.600 0.028 0.000 1.309 59 E CA 0.644 57.158 56.400 0.190 0.000 0.697 59 E CB -1.426 28.385 29.700 0.186 0.000 1.146 59 E HN 0.550 nan 8.360 nan 0.000 0.363 60 E N 0.385 120.549 120.200 -0.060 0.000 2.288 60 E HA 0.372 4.724 4.350 0.004 0.000 0.268 60 E C -2.469 173.866 176.600 -0.441 0.000 0.885 60 E CA -2.333 53.844 56.400 -0.371 0.000 0.767 60 E CB 2.104 31.731 29.700 -0.121 0.000 1.220 60 E HN -0.058 nan 8.360 nan 0.000 0.427 61 P HA 0.063 nan 4.420 nan 0.000 0.271 61 P C -0.890 176.320 177.300 -0.150 0.000 1.218 61 P CA -0.135 62.666 63.100 -0.497 0.000 0.780 61 P CB 1.040 32.374 31.700 -0.610 0.000 0.901 62 V N 2.895 122.819 119.914 0.016 0.000 3.048 62 V HA 0.314 4.436 4.120 0.004 0.000 0.303 62 V C -1.192 174.955 176.094 0.088 0.000 1.214 62 V CA -0.885 61.450 62.300 0.058 0.000 0.984 62 V CB 2.716 34.595 31.823 0.093 0.000 1.054 62 V HN 0.193 nan 8.190 nan 0.000 0.430 63 V N 7.019 126.971 119.914 0.062 0.000 2.350 63 V HA 0.465 4.588 4.120 0.004 0.000 0.276 63 V C -0.042 176.076 176.094 0.041 0.000 1.028 63 V CA -0.442 61.896 62.300 0.062 0.000 0.860 63 V CB 1.317 33.170 31.823 0.051 0.000 0.990 63 V HN 0.678 nan 8.190 nan 0.000 0.453 64 L N 5.158 126.393 121.223 0.020 0.000 2.260 64 L HA 0.320 4.663 4.340 0.004 0.000 0.289 64 L C 1.504 178.309 176.870 -0.109 0.000 1.057 64 L CA -0.198 54.604 54.840 -0.062 0.000 0.811 64 L CB 1.473 43.450 42.059 -0.137 0.000 1.184 64 L HN 0.833 nan 8.230 nan 0.000 0.429 65 T N -3.097 111.400 114.554 -0.094 0.000 3.081 65 T HA -0.008 4.345 4.350 0.004 0.000 0.255 65 T C 0.567 175.188 174.700 -0.131 0.000 1.113 65 T CA 0.357 62.408 62.100 -0.082 0.000 1.082 65 T CB -0.099 68.745 68.868 -0.040 0.000 0.939 65 T HN 0.681 nan 8.240 nan 0.000 0.506 66 D N 0.841 121.121 120.400 -0.201 0.000 2.865 66 D HA 0.060 4.703 4.640 0.004 0.000 0.347 66 D C 1.178 177.264 176.300 -0.356 0.000 1.498 66 D CA 0.047 53.911 54.000 -0.226 0.000 0.787 66 D CB -0.371 40.326 40.800 -0.171 0.000 1.190 66 D HN 0.374 nan 8.370 nan 0.000 0.445 67 T N -2.563 111.687 114.554 -0.507 0.000 3.023 67 T HA -0.039 4.314 4.350 0.004 0.000 0.266 67 T C 0.770 175.121 174.700 -0.582 0.000 1.093 67 T CA 0.558 62.181 62.100 -0.794 0.000 1.129 67 T CB -0.725 67.369 68.868 -1.291 0.000 0.899 67 T HN 0.215 nan 8.240 nan 0.000 0.491 68 N N 0.111 118.569 118.700 -0.403 0.000 2.714 68 N HA -0.159 4.584 4.740 0.004 0.000 0.250 68 N C 0.545 175.869 175.510 -0.311 0.000 1.117 68 N CA 0.544 53.421 53.050 -0.289 0.000 0.719 68 N CB -1.504 36.819 38.487 -0.274 0.000 1.081 68 N HN 0.315 nan 8.380 nan 0.000 0.557 69 L N 0.334 121.288 121.223 -0.448 0.000 2.017 69 L HA -0.009 4.334 4.340 0.004 0.000 0.208 69 L C 1.488 178.033 176.870 -0.542 0.000 1.073 69 L CA 2.087 56.610 54.840 -0.528 0.000 0.745 69 L CB -0.154 41.518 42.059 -0.644 0.000 0.894 69 L HN 0.311 nan 8.230 nan 0.000 0.432 70 V N -3.602 115.988 119.914 -0.540 0.000 2.940 70 V HA 0.139 4.261 4.120 0.004 0.000 0.366 70 V C 1.629 177.507 176.094 -0.360 0.000 1.353 70 V CA -0.441 61.406 62.300 -0.754 0.000 1.232 70 V CB -1.445 29.772 31.823 -1.009 0.000 1.278 70 V HN 0.440 nan 8.190 nan 0.000 0.546 71 Y N 3.266 123.395 120.300 -0.285 0.000 2.062 71 Y HA -0.139 4.412 4.550 0.002 0.000 0.273 71 Y C -0.570 175.230 175.900 -0.168 0.000 1.206 71 Y CA 2.957 60.938 58.100 -0.198 0.000 1.125 71 Y CB -1.434 36.945 38.460 -0.136 0.000 0.951 71 Y HN 0.413 nan 8.280 nan 0.000 0.501 72 P HA 0.008 nan 4.420 nan 0.000 0.233 72 P C 0.840 177.884 177.300 -0.426 0.000 1.167 72 P CA 1.725 64.674 63.100 -0.252 0.000 0.770 72 P CB -0.211 31.516 31.700 0.045 0.000 0.837 73 A N -0.744 121.706 122.820 -0.617 0.000 2.218 73 A HA 0.048 4.371 4.320 0.004 0.000 0.209 73 A C 1.884 178.910 177.584 -0.931 0.000 1.168 73 A CA 0.292 51.459 52.037 -1.449 0.000 0.804 73 A CB -1.269 16.561 19.000 -1.950 0.000 0.834 73 A HN 0.110 nan 8.150 nan 0.000 0.482 74 L N -0.030 120.833 121.223 -0.599 0.000 2.261 74 L HA -0.231 4.112 4.340 0.004 0.000 0.216 74 L C 2.433 179.117 176.870 -0.310 0.000 1.114 74 L CA 1.836 56.437 54.840 -0.400 0.000 0.777 74 L CB -0.412 41.433 42.059 -0.356 0.000 0.910 74 L HN 0.597 nan 8.230 nan 0.000 0.440 75 K N -1.442 118.743 120.400 -0.358 0.000 2.366 75 K HA -0.105 4.217 4.320 0.004 0.000 0.198 75 K C 0.048 176.550 176.600 -0.163 0.000 1.044 75 K CA -0.050 56.079 56.287 -0.263 0.000 0.973 75 K CB -0.242 32.056 32.500 -0.336 0.000 0.767 75 K HN 0.007 nan 8.250 nan 0.000 0.475 76 W N 4.070 125.167 121.300 -0.337 0.000 2.257 76 W HA 0.014 4.676 4.660 0.004 0.000 0.337 76 W C 0.500 176.978 176.519 -0.068 0.000 1.321 76 W CA -0.523 56.698 57.345 -0.206 0.000 1.267 76 W CB -0.004 29.423 29.460 -0.055 0.000 1.187 76 W HN 0.377 nan 8.180 nan 0.000 0.565 77 D N 0.238 120.778 120.400 0.233 0.000 2.825 77 D HA 0.183 4.826 4.640 0.004 0.000 0.327 77 D C 0.671 177.094 176.300 0.204 0.000 1.277 77 D CA -0.650 53.463 54.000 0.188 0.000 0.950 77 D CB 0.663 41.542 40.800 0.132 0.000 1.438 77 D HN 0.226 nan 8.370 nan 0.000 0.526 78 L N -0.269 121.071 121.223 0.195 0.000 2.109 78 L HA -0.057 4.285 4.340 0.004 0.000 0.207 78 L C 2.632 179.623 176.870 0.201 0.000 1.086 78 L CA 1.481 56.477 54.840 0.260 0.000 0.760 78 L CB -0.421 41.758 42.059 0.199 0.000 0.910 78 L HN 0.603 nan 8.230 nan 0.000 0.437 79 E N 0.293 120.580 120.200 0.144 0.000 2.015 79 E HA -0.306 4.047 4.350 0.004 0.000 0.191 79 E C 2.299 178.944 176.600 0.076 0.000 0.991 79 E CA 1.410 57.872 56.400 0.102 0.000 0.802 79 E CB -0.476 29.280 29.700 0.093 0.000 0.759 79 E HN 0.359 nan 8.360 nan 0.000 0.447 80 Y N 1.038 121.326 120.300 -0.019 0.000 2.102 80 Y HA -0.279 4.274 4.550 0.004 0.000 0.280 80 Y C 2.033 177.817 175.900 -0.193 0.000 1.178 80 Y CA 2.088 60.152 58.100 -0.059 0.000 1.146 80 Y CB -0.150 38.316 38.460 0.009 0.000 0.968 80 Y HN 0.103 nan 8.280 nan 0.000 0.504 81 L N -0.020 121.175 121.223 -0.045 0.000 2.056 81 L HA -0.252 4.091 4.340 0.004 0.000 0.207 81 L C 2.693 179.110 176.870 -0.755 0.000 1.078 81 L CA 1.859 56.421 54.840 -0.464 0.000 0.749 81 L CB -0.635 41.105 42.059 -0.531 0.000 0.901 81 L HN 0.352 nan 8.230 nan 0.000 0.433 82 Q N 0.367 119.832 119.800 -0.558 0.000 2.124 82 Q HA -0.295 4.047 4.340 0.004 0.000 0.202 82 Q C 2.042 177.897 176.000 -0.241 0.000 0.977 82 Q CA 1.996 57.573 55.803 -0.377 0.000 0.850 82 Q CB 0.022 28.800 28.738 0.067 0.000 0.901 82 Q HN 0.430 nan 8.270 nan 0.000 0.429 83 E N -0.037 120.030 120.200 -0.223 0.000 2.110 83 E HA -0.166 4.186 4.350 0.004 0.000 0.193 83 E C 1.127 177.566 176.600 -0.269 0.000 0.988 83 E CA 1.636 57.908 56.400 -0.213 0.000 0.804 83 E CB 0.163 29.723 29.700 -0.233 0.000 0.745 83 E HN 0.421 nan 8.360 nan 0.000 0.458 84 N N -0.732 117.739 118.700 -0.382 0.000 2.181 84 N HA 0.094 4.836 4.740 0.004 0.000 0.207 84 N C 1.363 176.697 175.510 -0.293 0.000 1.182 84 N CA 0.036 52.865 53.050 -0.368 0.000 0.893 84 N CB 0.539 38.688 38.487 -0.564 0.000 1.032 84 N HN 0.203 nan 8.380 nan 0.000 0.513 85 I N 0.509 120.881 120.570 -0.329 0.000 2.400 85 I HA 0.039 4.212 4.170 0.004 0.000 0.248 85 I C 1.012 177.088 176.117 -0.069 0.000 1.109 85 I CA 0.813 61.972 61.300 -0.235 0.000 1.425 85 I CB 0.220 37.999 38.000 -0.369 0.000 1.094 85 I HN 0.126 nan 8.210 nan 0.000 0.425 86 G N 0.710 109.484 108.800 -0.042 0.000 2.384 86 G HA2 -0.202 3.760 3.960 0.004 0.000 0.668 86 G HA3 -0.202 3.760 3.960 0.004 0.000 0.668 86 G C -0.633 174.326 174.900 0.099 0.000 1.280 86 G CA -0.048 45.057 45.100 0.008 0.000 0.992 86 G HN 0.296 nan 8.290 nan 0.000 0.512 87 N N 0.272 119.010 118.700 0.063 0.000 2.451 87 N HA 0.435 5.178 4.740 0.004 0.000 0.264 87 N C 0.830 176.360 175.510 0.033 0.000 1.167 87 N CA 0.627 53.734 53.050 0.095 0.000 0.898 87 N CB 0.468 38.993 38.487 0.063 0.000 1.176 87 N HN 1.091 nan 8.380 nan 0.000 0.507 88 G N -0.373 108.406 108.800 -0.035 0.000 2.634 88 G HA2 0.163 4.126 3.960 0.004 0.000 0.255 88 G HA3 0.163 4.126 3.960 0.004 0.000 0.255 88 G C -0.787 173.943 174.900 -0.283 0.000 1.205 88 G CA -0.503 44.439 45.100 -0.263 0.000 0.884 88 G HN 0.244 nan 8.290 nan 0.000 0.549 89 D N -0.320 119.890 120.400 -0.317 0.000 2.343 89 D HA 0.327 4.969 4.640 0.004 0.000 0.255 89 D C -0.570 175.457 176.300 -0.456 0.000 1.187 89 D CA 0.601 54.451 54.000 -0.249 0.000 0.875 89 D CB 0.616 41.319 40.800 -0.163 0.000 1.136 89 D HN 0.118 nan 8.370 nan 0.000 0.469 90 F N 1.528 121.439 119.950 -0.066 0.000 2.411 90 F HA 0.255 4.785 4.527 0.005 0.000 0.352 90 F C 0.859 176.574 175.800 -0.142 0.000 1.123 90 F CA -0.902 57.038 58.000 -0.101 0.000 1.044 90 F CB 1.213 40.137 39.000 -0.126 0.000 1.135 90 F HN 0.122 nan 8.300 nan 0.000 0.461 91 S N 2.395 118.099 115.700 0.006 0.000 2.546 91 S HA 0.334 4.806 4.470 0.004 0.000 0.290 91 S C -0.269 174.273 174.600 -0.097 0.000 1.290 91 S CA -0.356 57.789 58.200 -0.091 0.000 1.069 91 S CB 0.511 63.676 63.200 -0.058 0.000 0.846 91 S HN 0.370 nan 8.310 nan 0.000 0.495 92 V N 4.849 124.636 119.914 -0.212 0.000 2.532 92 V HA 0.305 4.427 4.120 0.004 0.000 0.294 92 V C -1.082 174.965 176.094 -0.077 0.000 1.036 92 V CA -0.784 61.468 62.300 -0.080 0.000 0.876 92 V CB 0.638 32.434 31.823 -0.046 0.000 1.012 92 V HN 0.808 nan 8.190 nan 0.000 0.432 93 Y N 2.062 122.485 120.300 0.206 0.000 2.326 93 Y HA 0.644 5.196 4.550 0.004 0.000 0.324 93 Y C 1.022 177.164 175.900 0.404 0.000 1.291 93 Y CA -0.143 58.141 58.100 0.307 0.000 1.348 93 Y CB 1.717 40.420 38.460 0.405 0.000 1.294 93 Y HN 0.698 nan 8.280 nan 0.000 0.525 94 S N 0.468 116.421 115.700 0.421 0.000 2.548 94 S HA 0.960 5.432 4.470 0.004 0.000 0.286 94 S C -1.084 173.412 174.600 -0.174 0.000 1.098 94 S CA -0.737 57.563 58.200 0.167 0.000 0.930 94 S CB 2.002 65.250 63.200 0.080 0.000 1.070 94 S HN 0.985 nan 8.310 nan 0.000 0.480 95 A N 0.978 123.578 122.820 -0.367 0.000 2.574 95 A HA 0.737 5.059 4.320 0.004 0.000 0.297 95 A C 0.445 177.870 177.584 -0.266 0.000 1.062 95 A CA -0.269 51.472 52.037 -0.492 0.000 0.686 95 A CB 0.974 19.337 19.000 -1.062 0.000 1.285 95 A HN 1.480 nan 8.150 nan 0.000 0.403 96 S N -0.051 115.534 115.700 -0.193 0.000 2.501 96 S HA 0.175 4.647 4.470 0.004 0.000 0.220 96 S C 0.913 175.456 174.600 -0.095 0.000 0.997 96 S CA 1.192 59.327 58.200 -0.109 0.000 0.919 96 S CB -0.087 63.065 63.200 -0.080 0.000 0.778 96 S HN 1.062 nan 8.310 nan 0.000 0.523 97 T N 1.064 115.522 114.554 -0.159 0.000 2.919 97 T HA 0.301 4.653 4.350 0.004 0.000 0.282 97 T C 1.086 175.714 174.700 -0.119 0.000 1.020 97 T CA -0.543 61.481 62.100 -0.125 0.000 0.994 97 T CB 0.900 69.648 68.868 -0.199 0.000 1.180 97 T HN 0.452 nan 8.240 nan 0.000 0.566 98 H N 0.475 119.563 119.070 0.030 0.000 2.545 98 H HA 0.218 4.776 4.556 0.004 0.000 0.282 98 H C 0.478 175.935 175.328 0.215 0.000 1.020 98 H CA 0.357 56.484 56.048 0.131 0.000 1.243 98 H CB 0.184 30.034 29.762 0.147 0.000 1.377 98 H HN 0.216 nan 8.280 nan 0.000 0.581 99 K N 0.562 120.809 120.400 -0.255 0.000 2.240 99 K HA 0.295 4.618 4.320 0.004 0.000 0.271 99 K C -1.373 175.158 176.600 -0.114 0.000 1.018 99 K CA -0.613 55.599 56.287 -0.126 0.000 0.874 99 K CB 0.824 33.137 32.500 -0.312 0.000 1.098 99 K HN -0.131 nan 8.250 nan 0.000 0.458 100 F N 3.626 123.490 119.950 -0.143 0.000 2.399 100 F HA 0.474 5.004 4.527 0.005 0.000 0.328 100 F C -0.132 175.332 175.800 -0.560 0.000 1.084 100 F CA -0.667 57.147 58.000 -0.310 0.000 1.053 100 F CB 1.101 39.938 39.000 -0.272 0.000 1.209 100 F HN 0.250 nan 8.300 nan 0.000 0.502 101 L N 2.870 123.729 121.223 -0.608 0.000 2.441 101 L HA 0.389 4.732 4.340 0.004 0.000 0.270 101 L C -1.435 174.789 176.870 -1.077 0.000 0.973 101 L CA -0.613 53.782 54.840 -0.742 0.000 0.842 101 L CB 1.344 43.085 42.059 -0.530 0.000 1.239 101 L HN 0.431 nan 8.230 nan 0.000 0.406 102 Y N 2.438 122.436 120.300 -0.503 0.000 2.308 102 Y HA 0.483 5.035 4.550 0.004 0.000 0.329 102 Y C -0.527 175.003 175.900 -0.616 0.000 1.111 102 Y CA -0.520 57.303 58.100 -0.461 0.000 1.179 102 Y CB 0.666 38.890 38.460 -0.394 0.000 1.201 102 Y HN 0.293 nan 8.280 nan 0.000 0.483 103 Y N 0.818 121.187 120.300 0.115 0.000 2.446 103 Y HA 0.264 4.817 4.550 0.004 0.000 0.338 103 Y C -0.060 175.869 175.900 0.048 0.000 1.055 103 Y CA -1.348 56.792 58.100 0.066 0.000 1.101 103 Y CB 1.221 39.752 38.460 0.117 0.000 1.221 103 Y HN 0.496 nan 8.280 nan 0.000 0.460 104 D N 2.355 122.833 120.400 0.129 0.000 2.347 104 D HA 0.095 4.737 4.640 0.004 0.000 0.235 104 D C 0.213 176.552 176.300 0.065 0.000 1.149 104 D CA -0.000 54.042 54.000 0.071 0.000 0.850 104 D CB 0.972 41.778 40.800 0.010 0.000 1.061 104 D HN 0.775 nan 8.370 nan 0.000 0.487 105 E N 2.451 122.700 120.200 0.081 0.000 2.274 105 E HA -0.107 4.246 4.350 0.004 0.000 0.194 105 E C 1.295 177.907 176.600 0.021 0.000 0.996 105 E CA 0.648 57.084 56.400 0.059 0.000 0.840 105 E CB 0.430 30.173 29.700 0.071 0.000 0.772 105 E HN 0.497 nan 8.360 nan 0.000 0.491 106 K N 1.168 121.581 120.400 0.021 0.000 2.103 106 K HA -0.061 4.261 4.320 0.004 0.000 0.204 106 K C 1.727 178.332 176.600 0.009 0.000 1.052 106 K CA 0.815 57.111 56.287 0.015 0.000 0.945 106 K CB 0.004 32.517 32.500 0.021 0.000 0.722 106 K HN -0.069 nan 8.250 nan 0.000 0.443 107 K N 0.364 120.762 120.400 -0.003 0.000 2.555 107 K HA 0.081 4.404 4.320 0.004 0.000 0.193 107 K C 1.603 178.163 176.600 -0.066 0.000 1.032 107 K CA 0.369 56.651 56.287 -0.009 0.000 1.004 107 K CB 0.128 32.610 32.500 -0.030 0.000 0.804 107 K HN 0.129 nan 8.250 nan 0.000 0.496 108 M N -0.190 119.360 119.600 -0.082 0.000 2.288 108 M HA -0.029 4.454 4.480 0.004 0.000 0.266 108 M C 2.311 178.583 176.300 -0.047 0.000 1.072 108 M CA 0.855 56.081 55.300 -0.123 0.000 1.132 108 M CB -0.723 31.836 32.600 -0.068 0.000 1.386 108 M HN 0.159 nan 8.290 nan 0.000 0.432 109 A N 1.915 124.726 122.820 -0.015 0.000 1.882 109 A HA -0.290 4.032 4.320 0.004 0.000 0.220 109 A C 1.868 179.447 177.584 -0.010 0.000 1.253 109 A CA 2.395 54.428 52.037 -0.006 0.000 0.664 109 A CB -1.148 17.851 19.000 -0.001 0.000 0.838 109 A HN 0.487 nan 8.150 nan 0.000 0.460 110 N N -0.176 118.530 118.700 0.009 0.000 2.067 110 N HA -0.192 4.551 4.740 0.004 0.000 0.181 110 N C 0.237 175.703 175.510 -0.073 0.000 0.943 110 N CA 1.533 54.576 53.050 -0.012 0.000 0.885 110 N CB -1.125 37.498 38.487 0.227 0.000 1.036 110 N HN 0.403 nan 8.380 nan 0.000 0.799 111 F N 2.477 122.314 119.950 -0.187 0.000 2.464 111 F HA 0.153 4.682 4.527 0.005 0.000 0.353 111 F C 1.666 177.449 175.800 -0.027 0.000 1.191 111 F CA -0.303 57.617 58.000 -0.133 0.000 1.147 111 F CB 0.346 39.183 39.000 -0.272 0.000 1.294 111 F HN 0.019 nan 8.300 nan 0.000 0.583 112 Q N 1.566 121.416 119.800 0.082 0.000 1.985 112 Q HA -0.271 4.072 4.340 0.004 0.000 0.207 112 Q C 1.108 177.207 176.000 0.166 0.000 0.996 112 Q CA 1.435 57.292 55.803 0.090 0.000 0.851 112 Q CB -0.569 28.189 28.738 0.034 0.000 0.921 112 Q HN 0.508 nan 8.270 nan 0.000 0.418 113 N N 0.193 119.000 118.700 0.177 0.000 3.026 113 N HA -0.043 4.699 4.740 0.004 0.000 0.320 113 N C -1.438 174.234 175.510 0.270 0.000 1.260 113 N CA 0.180 53.342 53.050 0.187 0.000 1.139 113 N CB -0.683 37.910 38.487 0.177 0.000 1.416 113 N HN 0.001 nan 8.380 nan 0.000 0.565 114 F N -0.108 119.869 119.950 0.045 0.000 2.604 114 F HA 0.438 4.967 4.527 0.004 0.000 0.316 114 F C -0.938 174.831 175.800 -0.051 0.000 1.136 114 F CA -0.981 57.025 58.000 0.011 0.000 0.989 114 F CB 1.323 40.330 39.000 0.011 0.000 1.258 114 F HN -0.245 nan 8.300 nan 0.000 0.451 115 K N 5.749 125.815 120.400 -0.555 0.000 2.468 115 K HA 0.560 4.883 4.320 0.004 0.000 0.252 115 K C -2.717 173.485 176.600 -0.663 0.000 0.932 115 K CA -2.019 54.031 56.287 -0.395 0.000 0.794 115 K CB 1.908 34.266 32.500 -0.237 0.000 1.241 115 K HN 0.187 nan 8.250 nan 0.000 0.428 116 P HA 0.053 nan 4.420 nan 0.000 0.264 116 P C -0.504 176.585 177.300 -0.352 0.000 1.183 116 P CA 0.067 62.802 63.100 -0.608 0.000 0.763 116 P CB 0.539 32.044 31.700 -0.324 0.000 0.807 117 R N 0.669 121.056 120.500 -0.188 0.000 2.616 117 R HA 0.307 4.649 4.340 0.004 0.000 0.427 117 R C -0.444 175.903 176.300 0.078 0.000 1.030 117 R CA -0.035 56.056 56.100 -0.016 0.000 1.133 117 R CB 0.510 30.790 30.300 -0.034 0.000 1.444 117 R HN 0.303 nan 8.270 nan 0.000 0.578 118 S N 0.984 116.814 115.700 0.216 0.000 2.828 118 S HA 0.159 4.632 4.470 0.004 0.000 0.149 118 S C -1.037 173.744 174.600 0.302 0.000 0.924 118 S CA -0.670 57.622 58.200 0.154 0.000 1.044 118 S CB 0.249 63.437 63.200 -0.019 0.000 1.595 118 S HN 0.189 nan 8.310 nan 0.000 0.454 119 N N 2.099 120.902 118.700 0.172 0.000 2.529 119 N HA 0.213 4.955 4.740 0.004 0.000 0.278 119 N C 0.250 175.808 175.510 0.080 0.000 1.146 119 N CA -0.263 52.867 53.050 0.133 0.000 0.980 119 N CB 0.805 39.310 38.487 0.030 0.000 1.124 119 N HN 0.469 nan 8.380 nan 0.000 0.458 120 R N 1.228 121.709 120.500 -0.031 0.000 2.442 120 R HA 0.041 4.384 4.340 0.004 0.000 0.291 120 R C -0.240 175.940 176.300 -0.201 0.000 1.069 120 R CA 0.190 56.070 56.100 -0.367 0.000 1.022 120 R CB 0.464 30.539 30.300 -0.375 0.000 0.976 120 R HN 0.555 nan 8.270 nan 0.000 0.443 121 E N 2.852 122.929 120.200 -0.205 0.000 2.222 121 E HA 0.130 4.482 4.350 0.004 0.000 0.267 121 E C -0.969 175.555 176.600 -0.126 0.000 0.884 121 E CA -0.794 55.536 56.400 -0.116 0.000 0.764 121 E CB 1.223 30.891 29.700 -0.053 0.000 1.169 121 E HN 0.473 nan 8.360 nan 0.000 0.413 122 E N 3.749 123.893 120.200 -0.093 0.000 2.343 122 E HA 0.384 4.737 4.350 0.004 0.000 0.269 122 E C 0.052 176.628 176.600 -0.040 0.000 1.047 122 E CA -0.017 56.339 56.400 -0.074 0.000 0.874 122 E CB 1.319 30.977 29.700 -0.069 0.000 1.033 122 E HN 0.605 nan 8.360 nan 0.000 0.409 123 M N -0.804 118.787 119.600 -0.015 0.000 3.069 123 M HA 0.425 4.908 4.480 0.004 0.000 0.274 123 M C -1.389 174.952 176.300 0.068 0.000 1.146 123 M CA -1.098 54.203 55.300 0.003 0.000 0.807 123 M CB 1.511 34.107 32.600 -0.008 0.000 1.621 123 M HN -0.097 nan 8.290 nan 0.000 0.521 124 K N 0.497 120.917 120.400 0.035 0.000 2.098 124 K HA 0.379 4.702 4.320 0.004 0.000 0.261 124 K C 0.155 176.823 176.600 0.113 0.000 0.987 124 K CA -0.453 55.911 56.287 0.129 0.000 0.916 124 K CB 1.504 34.032 32.500 0.048 0.000 1.039 124 K HN 0.733 nan 8.250 nan 0.000 0.455 125 F N 2.303 122.339 119.950 0.142 0.000 2.091 125 F HA -0.306 4.224 4.527 0.004 0.000 0.299 125 F C 2.518 178.350 175.800 0.054 0.000 1.103 125 F CA 2.382 60.381 58.000 -0.002 0.000 1.228 125 F CB -0.174 38.747 39.000 -0.133 0.000 0.984 125 F HN 0.830 nan 8.300 nan 0.000 0.477 126 H N -1.292 117.966 119.070 0.313 0.000 2.456 126 H HA -0.086 4.472 4.556 0.004 0.000 0.296 126 H C 1.687 177.071 175.328 0.092 0.000 1.079 126 H CA 1.667 57.831 56.048 0.192 0.000 1.322 126 H CB -0.924 28.921 29.762 0.138 0.000 1.388 126 H HN 0.444 nan 8.280 nan 0.000 0.538 127 E N 0.040 119.993 120.200 -0.412 0.000 2.046 127 E HA -0.120 4.233 4.350 0.004 0.000 0.190 127 E C 1.736 178.296 176.600 -0.067 0.000 0.982 127 E CA 0.959 57.222 56.400 -0.229 0.000 0.800 127 E CB -0.311 29.232 29.700 -0.261 0.000 0.756 127 E HN 0.473 nan 8.360 nan 0.000 0.449 128 F N 2.208 122.020 119.950 -0.230 0.000 2.065 128 F HA -0.249 4.280 4.527 0.004 0.000 0.298 128 F C 2.160 177.828 175.800 -0.221 0.000 1.112 128 F CA 1.280 59.128 58.000 -0.254 0.000 1.212 128 F CB -0.428 38.319 39.000 -0.422 0.000 0.975 128 F HN -0.228 nan 8.300 nan 0.000 0.476 129 V N 0.330 120.015 119.914 -0.382 0.000 2.568 129 V HA -0.281 3.841 4.120 0.004 0.000 0.253 129 V C 2.168 178.119 176.094 -0.238 0.000 1.072 129 V CA 2.318 64.397 62.300 -0.368 0.000 1.084 129 V CB -0.707 31.086 31.823 -0.050 0.000 0.676 129 V HN 0.425 nan 8.190 nan 0.000 0.469 130 E N -0.700 119.420 120.200 -0.133 0.000 2.190 130 E HA -0.078 4.275 4.350 0.004 0.000 0.191 130 E C 2.234 178.777 176.600 -0.096 0.000 0.978 130 E CA 0.320 56.677 56.400 -0.071 0.000 0.839 130 E CB 0.025 29.732 29.700 0.012 0.000 0.787 130 E HN 0.516 nan 8.360 nan 0.000 0.473 131 K N 0.735 121.062 120.400 -0.122 0.000 1.985 131 K HA -0.172 4.151 4.320 0.004 0.000 0.210 131 K C 2.125 178.635 176.600 -0.150 0.000 1.047 131 K CA 0.859 57.085 56.287 -0.102 0.000 0.932 131 K CB -0.274 32.187 32.500 -0.064 0.000 0.716 131 K HN -0.007 nan 8.250 nan 0.000 0.439 132 L N 1.947 122.994 121.223 -0.293 0.000 2.030 132 L HA -0.328 4.015 4.340 0.004 0.000 0.222 132 L C 2.068 178.831 176.870 -0.179 0.000 1.082 132 L CA 1.917 56.568 54.840 -0.314 0.000 0.785 132 L CB -0.501 41.209 42.059 -0.582 0.000 0.895 132 L HN 0.277 nan 8.230 nan 0.000 0.439 133 Q N -2.018 117.687 119.800 -0.157 0.000 2.331 133 Q HA -0.133 4.210 4.340 0.004 0.000 0.203 133 Q C 1.700 177.665 176.000 -0.057 0.000 0.944 133 Q CA 0.892 56.640 55.803 -0.091 0.000 0.892 133 Q CB 0.095 28.788 28.738 -0.075 0.000 0.983 133 Q HN 0.615 nan 8.270 nan 0.000 0.482 134 D N 1.026 121.391 120.400 -0.057 0.000 2.077 134 D HA -0.164 4.479 4.640 0.004 0.000 0.193 134 D C 1.632 177.914 176.300 -0.030 0.000 0.989 134 D CA 1.156 55.136 54.000 -0.035 0.000 0.831 134 D CB -0.099 40.683 40.800 -0.029 0.000 0.979 134 D HN 0.106 nan 8.370 nan 0.000 0.449 135 I N 0.278 120.827 120.570 -0.035 0.000 2.130 135 I HA -0.443 3.730 4.170 0.004 0.000 0.241 135 I C 2.629 178.735 176.117 -0.018 0.000 1.023 135 I CA 1.848 63.134 61.300 -0.023 0.000 1.293 135 I CB -0.422 37.564 38.000 -0.023 0.000 1.001 135 I HN 0.262 nan 8.210 nan 0.000 0.407 136 Q N -0.096 119.687 119.800 -0.028 0.000 2.118 136 Q HA -0.312 4.031 4.340 0.004 0.000 0.211 136 Q C 1.860 177.854 176.000 -0.011 0.000 0.998 136 Q CA 2.231 58.023 55.803 -0.019 0.000 0.872 136 Q CB -0.321 28.401 28.738 -0.026 0.000 0.925 136 Q HN 0.681 nan 8.270 nan 0.000 0.414 137 Q N 0.022 119.815 119.800 -0.013 0.000 2.291 137 Q HA 0.008 4.350 4.340 0.004 0.000 0.211 137 Q C -0.053 175.945 176.000 -0.004 0.000 0.925 137 Q CA 0.286 56.085 55.803 -0.007 0.000 0.949 137 Q CB 0.354 29.088 28.738 -0.008 0.000 1.015 137 Q HN 0.187 nan 8.270 nan 0.000 0.477 138 R N -0.602 119.896 120.500 -0.004 0.000 2.569 138 R HA 0.225 4.568 4.340 0.004 0.000 0.429 138 R C 0.376 176.678 176.300 0.002 0.000 0.994 138 R CA 0.017 56.116 56.100 -0.001 0.000 1.089 138 R CB 0.823 31.121 30.300 -0.002 0.000 1.420 138 R HN 0.347 nan 8.270 nan 0.000 0.615 139 G N 0.783 109.586 108.800 0.004 0.000 2.244 139 G HA2 -0.324 3.638 3.960 0.004 0.000 0.274 139 G HA3 -0.324 3.638 3.960 0.004 0.000 0.274 139 G C 0.518 175.426 174.900 0.012 0.000 1.002 139 G CA 0.337 45.443 45.100 0.009 0.000 0.740 139 G HN 0.520 nan 8.290 nan 0.000 0.516 140 G N -0.554 108.252 108.800 0.010 0.000 2.343 140 G HA2 0.463 4.426 3.960 0.004 0.000 0.254 140 G HA3 0.463 4.426 3.960 0.004 0.000 0.254 140 G C 0.612 175.526 174.900 0.023 0.000 1.277 140 G CA 0.225 45.333 45.100 0.012 0.000 0.909 140 G HN 0.427 nan 8.290 nan 0.000 0.502 141 E N 1.253 121.468 120.200 0.025 0.000 2.502 141 E HA 0.025 4.378 4.350 0.004 0.000 0.194 141 E C 0.376 176.992 176.600 0.027 0.000 1.062 141 E CA 0.201 56.623 56.400 0.037 0.000 0.867 141 E CB 0.232 29.955 29.700 0.039 0.000 0.888 141 E HN 0.691 nan 8.360 nan 0.000 0.510 142 E N 1.564 121.773 120.200 0.015 0.000 2.351 142 E HA 0.190 4.542 4.350 0.004 0.000 0.266 142 E C -0.300 176.323 176.600 0.037 0.000 1.031 142 E CA 0.343 56.748 56.400 0.008 0.000 0.911 142 E CB 0.539 30.242 29.700 0.005 0.000 0.986 142 E HN 0.037 nan 8.360 nan 0.000 0.446 143 R N 2.617 123.148 120.500 0.052 0.000 2.725 143 R HA 0.605 4.948 4.340 0.004 0.000 0.277 143 R C -0.876 175.609 176.300 0.309 0.000 0.987 143 R CA -0.764 55.432 56.100 0.161 0.000 0.901 143 R CB 1.508 31.940 30.300 0.220 0.000 1.207 143 R HN 0.354 nan 8.270 nan 0.000 0.463 144 L N 1.537 122.991 121.223 0.385 0.000 2.370 144 L HA 0.561 4.903 4.340 0.004 0.000 0.266 144 L C -1.425 175.687 176.870 0.404 0.000 1.002 144 L CA -1.033 54.082 54.840 0.459 0.000 0.818 144 L CB 1.739 44.009 42.059 0.351 0.000 1.325 144 L HN 0.494 nan 8.230 nan 0.000 0.418 145 Y N 2.384 122.871 120.300 0.311 0.000 2.322 145 Y HA 0.416 4.969 4.550 0.004 0.000 0.324 145 Y C -0.655 175.290 175.900 0.076 0.000 1.027 145 Y CA -0.759 57.365 58.100 0.040 0.000 1.179 145 Y CB 1.914 40.154 38.460 -0.367 0.000 1.136 145 Y HN 0.393 nan 8.280 nan 0.000 0.449 146 L N 5.748 127.042 121.223 0.118 0.000 2.360 146 L HA 0.384 4.727 4.340 0.004 0.000 0.276 146 L C -0.847 176.042 176.870 0.032 0.000 1.121 146 L CA 0.326 55.074 54.840 -0.153 0.000 0.845 146 L CB 0.298 41.927 42.059 -0.716 0.000 1.143 146 L HN 0.662 nan 8.230 nan 0.000 0.452 147 Q N 5.124 124.970 119.800 0.077 0.000 2.444 147 Q HA 0.343 4.686 4.340 0.004 0.000 0.251 147 Q C -1.552 174.480 176.000 0.053 0.000 0.939 147 Q CA -0.521 55.288 55.803 0.008 0.000 0.740 147 Q CB 2.020 30.681 28.738 -0.129 0.000 1.308 147 Q HN 0.507 nan 8.270 nan 0.000 0.461 148 Q N 0.971 120.788 119.800 0.029 0.000 2.268 148 Q HA 0.290 4.633 4.340 0.004 0.000 0.266 148 Q C -1.236 174.766 176.000 0.003 0.000 1.006 148 Q CA -0.274 55.557 55.803 0.048 0.000 0.824 148 Q CB 1.990 30.848 28.738 0.201 0.000 1.306 148 Q HN 0.431 nan 8.270 nan 0.000 0.424 149 T N 4.654 119.173 114.554 -0.058 0.000 2.822 149 T HA 0.121 4.473 4.350 0.004 0.000 0.288 149 T C 0.378 175.054 174.700 -0.040 0.000 0.991 149 T CA 0.127 62.185 62.100 -0.070 0.000 1.176 149 T CB -0.125 68.688 68.868 -0.092 0.000 0.951 149 T HN 0.503 nan 8.240 nan 0.000 0.526 150 L N 4.255 125.475 121.223 -0.005 0.000 2.529 150 L HA 0.038 4.380 4.340 0.004 0.000 0.287 150 L C 1.070 177.870 176.870 -0.116 0.000 1.241 150 L CA 0.078 54.897 54.840 -0.035 0.000 0.857 150 L CB -0.099 41.973 42.059 0.021 0.000 1.113 150 L HN 0.875 nan 8.230 nan 0.000 0.504 151 N N 0.123 118.709 118.700 -0.190 0.000 2.598 151 N HA 0.153 4.896 4.740 0.004 0.000 0.164 151 N C -0.223 175.138 175.510 -0.249 0.000 1.814 151 N CA 0.057 52.992 53.050 -0.191 0.000 1.263 151 N CB 0.178 38.577 38.487 -0.146 0.000 1.859 151 N HN 0.504 nan 8.380 nan 0.000 0.398 152 D N -2.105 118.183 120.400 -0.187 0.000 2.348 152 D HA 0.050 4.693 4.640 0.004 0.000 0.283 152 D C 0.986 177.203 176.300 -0.137 0.000 1.096 152 D CA 1.110 55.011 54.000 -0.165 0.000 0.863 152 D CB -0.872 39.855 40.800 -0.122 0.000 1.465 152 D HN 0.541 nan 8.370 nan 0.000 0.515 153 T N -0.146 114.326 114.554 -0.136 0.000 3.139 153 T HA 0.033 4.385 4.350 0.004 0.000 0.267 153 T C 1.132 175.761 174.700 -0.118 0.000 1.164 153 T CA 0.476 62.501 62.100 -0.126 0.000 1.075 153 T CB -1.102 67.679 68.868 -0.146 0.000 0.904 153 T HN 0.228 nan 8.240 nan 0.000 0.540 154 V N -0.771 119.068 119.914 -0.126 0.000 2.953 154 V HA 0.821 4.944 4.120 0.004 0.000 0.304 154 V C 0.896 176.930 176.094 -0.100 0.000 1.073 154 V CA -0.855 61.383 62.300 -0.103 0.000 1.064 154 V CB 0.622 32.375 31.823 -0.117 0.000 1.047 154 V HN 0.323 nan 8.190 nan 0.000 0.478 155 G N 2.590 111.331 108.800 -0.098 0.000 2.653 155 G HA2 0.325 4.288 3.960 0.004 0.000 0.265 155 G HA3 0.325 4.288 3.960 0.004 0.000 0.265 155 G C 0.451 175.306 174.900 -0.075 0.000 1.237 155 G CA -0.459 44.586 45.100 -0.092 0.000 0.946 155 G HN 0.846 nan 8.290 nan 0.000 0.522 156 R N -0.463 120.000 120.500 -0.061 0.000 2.073 156 R HA 0.047 4.389 4.340 0.004 0.000 0.229 156 R C 2.399 178.697 176.300 -0.002 0.000 1.120 156 R CA 1.159 57.241 56.100 -0.029 0.000 0.967 156 R CB -0.551 29.734 30.300 -0.025 0.000 0.862 156 R HN 0.554 nan 8.270 nan 0.000 0.436 157 K N 0.083 120.468 120.400 -0.024 0.000 2.148 157 K HA 0.019 4.342 4.320 0.004 0.000 0.204 157 K C 1.538 178.212 176.600 0.123 0.000 1.050 157 K CA 0.799 57.102 56.287 0.026 0.000 0.942 157 K CB 0.108 32.562 32.500 -0.078 0.000 0.724 157 K HN 0.009 nan 8.250 nan 0.000 0.446 158 I N 0.211 120.813 120.570 0.053 0.000 2.500 158 I HA -0.150 4.022 4.170 0.004 0.000 0.252 158 I C 2.008 178.217 176.117 0.154 0.000 1.142 158 I CA 0.899 62.275 61.300 0.127 0.000 1.451 158 I CB -0.832 37.126 38.000 -0.071 0.000 1.093 158 I HN -0.074 nan 8.210 nan 0.000 0.430 159 V N 0.582 120.529 119.914 0.055 0.000 2.490 159 V HA -0.246 3.877 4.120 0.004 0.000 0.250 159 V C 2.668 178.861 176.094 0.166 0.000 1.061 159 V CA 1.287 63.618 62.300 0.051 0.000 1.064 159 V CB -0.443 31.369 31.823 -0.017 0.000 0.670 159 V HN 0.298 nan 8.190 nan 0.000 0.461 160 M N -0.662 119.028 119.600 0.150 0.000 2.099 160 M HA -0.116 4.367 4.480 0.004 0.000 0.262 160 M C 2.010 178.424 176.300 0.190 0.000 1.067 160 M CA 1.613 57.008 55.300 0.158 0.000 1.124 160 M CB -1.270 31.413 32.600 0.138 0.000 1.353 160 M HN 0.336 nan 8.290 nan 0.000 0.410 161 D N 0.188 120.737 120.400 0.248 0.000 2.108 161 D HA -0.210 4.433 4.640 0.004 0.000 0.190 161 D C 1.778 178.098 176.300 0.034 0.000 0.995 161 D CA 1.281 55.440 54.000 0.265 0.000 0.834 161 D CB -0.707 40.424 40.800 0.552 0.000 0.967 161 D HN 0.275 nan 8.370 nan 0.000 0.446 162 F N 1.220 120.985 119.950 -0.308 0.000 2.082 162 F HA -0.265 4.265 4.527 0.004 0.000 0.298 162 F C 2.264 177.879 175.800 -0.309 0.000 1.091 162 F CA 1.442 58.921 58.000 -0.868 0.000 1.230 162 F CB -0.318 38.521 39.000 -0.269 0.000 0.983 162 F HN -0.047 nan 8.300 nan 0.000 0.485 163 L N -0.481 120.867 121.223 0.208 0.000 2.191 163 L HA -0.169 4.174 4.340 0.004 0.000 0.212 163 L C 2.435 179.466 176.870 0.268 0.000 1.103 163 L CA 1.212 56.208 54.840 0.260 0.000 0.769 163 L CB -1.233 40.954 42.059 0.214 0.000 0.908 163 L HN 0.366 nan 8.230 nan 0.000 0.438 164 G N -1.199 107.701 108.800 0.168 0.000 2.985 164 G HA2 -0.011 3.951 3.960 0.004 0.000 0.209 164 G HA3 -0.011 3.951 3.960 0.004 0.000 0.209 164 G C 0.463 175.503 174.900 0.233 0.000 1.165 164 G CA -0.427 44.791 45.100 0.197 0.000 0.776 164 G HN -0.024 nan 8.290 nan 0.000 0.541 165 F N 0.537 120.444 119.950 -0.071 0.000 2.535 165 F HA 0.168 4.697 4.527 0.003 0.000 0.332 165 F C 0.964 176.470 175.800 -0.489 0.000 1.208 165 F CA -1.426 56.337 58.000 -0.395 0.000 1.330 165 F CB 0.280 38.819 39.000 -0.769 0.000 1.167 165 F HN -0.008 nan 8.300 nan 0.000 0.597 166 N N 1.311 119.829 118.700 -0.303 0.000 3.124 166 N HA 0.000 4.743 4.740 0.004 0.000 0.284 166 N C 0.608 176.013 175.510 -0.176 0.000 1.209 166 N CA -0.124 52.817 53.050 -0.182 0.000 1.149 166 N CB -0.403 37.977 38.487 -0.177 0.000 1.434 166 N HN 0.473 nan 8.380 nan 0.000 0.529 167 W N 1.008 122.367 121.300 0.098 0.000 2.374 167 W HA -0.097 4.566 4.660 0.005 0.000 0.288 167 W C 2.117 178.672 176.519 0.060 0.000 1.218 167 W CA 0.173 57.571 57.345 0.088 0.000 1.245 167 W CB -0.260 29.245 29.460 0.076 0.000 1.126 167 W HN 0.415 nan 8.180 nan 0.000 0.545 168 N N -0.165 118.673 118.700 0.229 0.000 2.036 168 N HA -0.285 4.458 4.740 0.004 0.000 0.195 168 N C 1.435 176.995 175.510 0.084 0.000 1.037 168 N CA 2.147 55.277 53.050 0.134 0.000 0.855 168 N CB -0.896 37.652 38.487 0.102 0.000 1.033 168 N HN 0.247 nan 8.380 nan 0.000 0.423 169 W N 0.793 122.030 121.300 -0.104 0.000 2.355 169 W HA 0.017 4.681 4.660 0.006 0.000 0.309 169 W C 2.257 178.644 176.519 -0.220 0.000 1.206 169 W CA 1.257 58.492 57.345 -0.184 0.000 1.284 169 W CB -0.505 28.803 29.460 -0.253 0.000 1.145 169 W HN 0.172 nan 8.180 nan 0.000 0.502 170 I N 0.858 121.378 120.570 -0.084 0.000 2.406 170 I HA -0.299 3.874 4.170 0.004 0.000 0.249 170 I C 1.743 177.748 176.117 -0.186 0.000 1.122 170 I CA 1.305 62.443 61.300 -0.270 0.000 1.431 170 I CB -0.423 37.521 38.000 -0.094 0.000 1.087 170 I HN -0.035 nan 8.210 nan 0.000 0.424 171 N N 1.224 119.929 118.700 0.008 0.000 2.223 171 N HA -0.217 4.525 4.740 0.004 0.000 0.185 171 N C 1.681 177.087 175.510 -0.174 0.000 1.016 171 N CA 1.188 54.241 53.050 0.005 0.000 0.863 171 N CB -0.269 38.278 38.487 0.100 0.000 0.983 171 N HN 0.367 nan 8.380 nan 0.000 0.429 172 K N 0.461 120.700 120.400 -0.268 0.000 2.097 172 K HA -0.024 4.299 4.320 0.004 0.000 0.205 172 K C 1.939 178.244 176.600 -0.491 0.000 1.050 172 K CA 0.797 56.883 56.287 -0.334 0.000 0.938 172 K CB 0.129 32.430 32.500 -0.331 0.000 0.718 172 K HN 0.102 nan 8.250 nan 0.000 0.442 173 Q N 0.529 119.902 119.800 -0.712 0.000 2.079 173 Q HA -0.215 4.128 4.340 0.004 0.000 0.200 173 Q C 2.056 177.515 176.000 -0.901 0.000 0.974 173 Q CA 1.427 56.719 55.803 -0.851 0.000 0.840 173 Q CB -0.171 27.949 28.738 -1.029 0.000 0.898 173 Q HN 0.437 nan 8.270 nan 0.000 0.430 174 Q N -0.269 119.110 119.800 -0.702 0.000 2.030 174 Q HA -0.161 4.181 4.340 0.004 0.000 0.204 174 Q C 1.953 177.693 176.000 -0.433 0.000 0.986 174 Q CA 1.828 57.279 55.803 -0.587 0.000 0.843 174 Q CB -0.415 28.156 28.738 -0.277 0.000 0.904 174 Q HN 0.411 nan 8.270 nan 0.000 0.420 175 G N 1.046 109.664 108.800 -0.303 0.000 2.514 175 G HA2 -0.294 3.669 3.960 0.004 0.000 0.217 175 G HA3 -0.294 3.669 3.960 0.004 0.000 0.217 175 G C 1.367 176.100 174.900 -0.278 0.000 1.198 175 G CA 1.114 46.079 45.100 -0.225 0.000 0.780 175 G HN 0.333 nan 8.290 nan 0.000 0.565 176 K N -0.227 119.962 120.400 -0.352 0.000 2.103 176 K HA -0.047 4.276 4.320 0.004 0.000 0.207 176 K C 2.540 178.923 176.600 -0.361 0.000 1.048 176 K CA 0.819 56.911 56.287 -0.325 0.000 0.930 176 K CB -0.079 32.222 32.500 -0.332 0.000 0.716 176 K HN 0.030 nan 8.250 nan 0.000 0.444 177 R N -0.399 119.752 120.500 -0.580 0.000 2.299 177 R HA 0.027 4.370 4.340 0.004 0.000 0.197 177 R C 1.235 177.328 176.300 -0.344 0.000 0.971 177 R CA 0.730 56.464 56.100 -0.610 0.000 1.030 177 R CB -0.515 28.959 30.300 -1.376 0.000 0.932 177 R HN 0.495 nan 8.270 nan 0.000 0.477 178 G N 0.178 108.815 108.800 -0.271 0.000 2.153 178 G HA2 -0.218 3.744 3.960 0.004 0.000 0.252 178 G HA3 -0.218 3.744 3.960 0.004 0.000 0.252 178 G C -0.160 174.803 174.900 0.105 0.000 0.994 178 G CA 0.171 45.234 45.100 -0.062 0.000 0.698 178 G HN 0.133 nan 8.290 nan 0.000 0.521 179 W N 0.246 121.502 121.300 -0.072 0.000 2.089 179 W HA 0.532 5.194 4.660 0.004 0.000 0.355 179 W C 1.284 177.820 176.519 0.029 0.000 1.305 179 W CA -0.099 57.226 57.345 -0.034 0.000 1.281 179 W CB -0.340 29.064 29.460 -0.093 0.000 1.183 179 W HN 0.350 nan 8.180 nan 0.000 0.604 180 G N 0.469 109.466 108.800 0.328 0.000 2.546 180 G HA2 0.355 4.318 3.960 0.004 0.000 0.239 180 G HA3 0.355 4.318 3.960 0.004 0.000 0.239 180 G C -0.479 174.630 174.900 0.348 0.000 1.476 180 G CA -0.704 44.545 45.100 0.248 0.000 1.064 180 G HN 0.492 nan 8.290 nan 0.000 0.561 181 Q N -1.053 118.910 119.800 0.272 0.000 2.354 181 Q HA 0.418 4.760 4.340 0.004 0.000 0.244 181 Q C -0.283 175.901 176.000 0.306 0.000 0.969 181 Q CA -0.825 55.150 55.803 0.286 0.000 0.885 181 Q CB 1.254 30.093 28.738 0.170 0.000 1.241 181 Q HN 0.325 nan 8.270 nan 0.000 0.461 182 L N 3.065 124.432 121.223 0.240 0.000 2.597 182 L HA -0.017 4.325 4.340 0.004 0.000 0.271 182 L C 0.904 177.776 176.870 0.004 0.000 1.157 182 L CA 1.120 55.881 54.840 -0.133 0.000 0.928 182 L CB 0.500 42.556 42.059 -0.005 0.000 1.216 182 L HN 0.999 nan 8.230 nan 0.000 0.481 183 T N 0.056 114.618 114.554 0.013 0.000 2.939 183 T HA 0.202 4.555 4.350 0.004 0.000 0.254 183 T C 0.711 175.444 174.700 0.056 0.000 1.041 183 T CA 0.521 62.668 62.100 0.079 0.000 1.142 183 T CB -0.142 68.817 68.868 0.152 0.000 0.874 183 T HN 0.721 nan 8.240 nan 0.000 0.452 184 S N 0.037 115.763 115.700 0.043 0.000 2.625 184 S HA 0.630 5.102 4.470 0.004 0.000 0.271 184 S C -1.891 172.659 174.600 -0.084 0.000 1.161 184 S CA -1.061 57.112 58.200 -0.045 0.000 0.820 184 S CB 1.704 64.811 63.200 -0.155 0.000 1.137 184 S HN 0.177 nan 8.310 nan 0.000 0.470 185 N N 0.537 119.173 118.700 -0.107 0.000 2.581 185 N HA 0.533 5.275 4.740 0.004 0.000 0.279 185 N C -1.972 173.456 175.510 -0.137 0.000 1.124 185 N CA -0.245 52.715 53.050 -0.150 0.000 0.833 185 N CB 1.156 39.652 38.487 0.015 0.000 1.338 185 N HN 0.592 nan 8.380 nan 0.000 0.533 186 L N 1.829 122.926 121.223 -0.210 0.000 2.334 186 L HA 0.548 4.891 4.340 0.004 0.000 0.275 186 L C -0.354 176.468 176.870 -0.080 0.000 1.036 186 L CA -0.800 53.942 54.840 -0.163 0.000 0.807 186 L CB 1.367 43.265 42.059 -0.269 0.000 1.231 186 L HN 0.391 nan 8.230 nan 0.000 0.438 187 L N 3.911 125.137 121.223 0.005 0.000 2.282 187 L HA 0.635 4.978 4.340 0.004 0.000 0.288 187 L C -1.375 175.506 176.870 0.020 0.000 1.033 187 L CA 0.016 54.898 54.840 0.070 0.000 0.807 187 L CB 0.913 43.063 42.059 0.153 0.000 1.209 187 L HN 0.393 nan 8.230 nan 0.000 0.423 188 L N 6.681 127.912 121.223 0.012 0.000 2.356 188 L HA 0.578 4.921 4.340 0.004 0.000 0.277 188 L C -0.678 176.267 176.870 0.124 0.000 0.996 188 L CA -0.072 54.788 54.840 0.034 0.000 0.822 188 L CB 1.790 43.822 42.059 -0.046 0.000 1.256 188 L HN 0.496 nan 8.230 nan 0.000 0.413 189 I N 2.368 123.035 120.570 0.161 0.000 2.439 189 I HA 0.602 4.774 4.170 0.004 0.000 0.283 189 I C 0.193 176.376 176.117 0.109 0.000 1.023 189 I CA -0.369 61.020 61.300 0.147 0.000 1.100 189 I CB 1.880 39.967 38.000 0.146 0.000 1.238 189 I HN 0.694 nan 8.210 nan 0.000 0.445 190 G N 6.074 114.840 108.800 -0.056 0.000 2.453 190 G HA2 0.727 4.690 3.960 0.004 0.000 0.323 190 G HA3 0.727 4.690 3.960 0.004 0.000 0.323 190 G C -0.745 174.012 174.900 -0.238 0.000 1.198 190 G CA -0.715 44.079 45.100 -0.510 0.000 0.959 190 G HN 0.391 nan 8.290 nan 0.000 0.482 191 M N 1.083 120.530 119.600 -0.255 0.000 2.288 191 M HA 0.236 4.719 4.480 0.004 0.000 0.334 191 M C 0.813 177.069 176.300 -0.074 0.000 1.150 191 M CA -0.506 54.737 55.300 -0.094 0.000 1.118 191 M CB 1.368 33.953 32.600 -0.025 0.000 1.501 191 M HN 0.747 nan 8.290 nan 0.000 0.462 192 E N 0.606 120.799 120.200 -0.011 0.000 2.418 192 E HA 0.214 4.567 4.350 0.004 0.000 0.261 192 E C 0.792 177.418 176.600 0.043 0.000 1.070 192 E CA 0.279 56.692 56.400 0.022 0.000 0.931 192 E CB 0.233 29.956 29.700 0.039 0.000 0.954 192 E HN 0.906 nan 8.360 nan 0.000 0.439 193 G N 2.192 111.028 108.800 0.060 0.000 2.245 193 G HA2 -0.319 3.643 3.960 0.004 0.000 0.264 193 G HA3 -0.319 3.643 3.960 0.004 0.000 0.264 193 G C 0.089 175.085 174.900 0.159 0.000 0.985 193 G CA 0.355 45.507 45.100 0.086 0.000 0.625 193 G HN 0.612 nan 8.290 nan 0.000 0.536 194 N N 0.138 118.914 118.700 0.126 0.000 2.454 194 N HA 0.415 5.158 4.740 0.004 0.000 0.254 194 N C 0.027 175.686 175.510 0.248 0.000 1.228 194 N CA 0.436 53.599 53.050 0.188 0.000 0.900 194 N CB 1.319 39.687 38.487 -0.199 0.000 1.089 194 N HN 0.285 nan 8.380 nan 0.000 0.449 195 V N 1.426 121.564 119.914 0.373 0.000 2.588 195 V HA 0.344 4.466 4.120 0.004 0.000 0.304 195 V C 0.064 176.304 176.094 0.244 0.000 1.042 195 V CA -0.728 61.724 62.300 0.255 0.000 0.877 195 V CB 2.085 34.086 31.823 0.298 0.000 0.996 195 V HN 0.563 nan 8.190 nan 0.000 0.425 196 T N 7.314 121.940 114.554 0.121 0.000 2.801 196 T HA 0.413 4.766 4.350 0.004 0.000 0.306 196 T C -2.517 172.205 174.700 0.038 0.000 1.020 196 T CA -1.061 61.129 62.100 0.151 0.000 0.948 196 T CB 1.439 70.393 68.868 0.145 0.000 0.962 196 T HN 0.432 nan 8.240 nan 0.000 0.465 197 P HA 0.259 nan 4.420 nan 0.000 0.272 197 P C -0.543 176.822 177.300 0.107 0.000 1.240 197 P CA -0.634 62.443 63.100 -0.038 0.000 0.791 197 P CB 0.382 32.047 31.700 -0.058 0.000 0.978 198 A N 2.172 124.982 122.820 -0.016 0.000 2.566 198 A HA 0.260 4.582 4.320 0.004 0.000 0.245 198 A C 0.581 178.378 177.584 0.356 0.000 1.056 198 A CA 0.651 52.794 52.037 0.176 0.000 0.757 198 A CB -1.022 18.055 19.000 0.128 0.000 0.979 198 A HN 0.797 nan 8.150 nan 0.000 0.508 199 H N 0.161 119.316 119.070 0.142 0.000 2.933 199 H HA 0.649 5.208 4.556 0.004 0.000 0.310 199 H C -1.388 173.787 175.328 -0.255 0.000 1.351 199 H CA -0.630 55.418 56.048 0.000 0.000 1.137 199 H CB 0.878 30.543 29.762 -0.163 0.000 1.853 199 H HN 0.775 nan 8.280 nan 0.000 0.539 200 Y N -0.377 119.622 120.300 -0.502 0.000 2.536 200 Y HA 0.648 5.201 4.550 0.004 0.000 0.347 200 Y C -1.356 174.388 175.900 -0.260 0.000 1.000 200 Y CA -1.041 56.739 58.100 -0.533 0.000 1.051 200 Y CB 1.810 39.788 38.460 -0.804 0.000 1.259 200 Y HN 0.452 nan 8.280 nan 0.000 0.468 201 D N 1.540 121.894 120.400 -0.078 0.000 2.340 201 D HA 0.191 4.834 4.640 0.004 0.000 0.240 201 D C -0.155 175.828 176.300 -0.528 0.000 1.001 201 D CA -0.516 53.297 54.000 -0.311 0.000 0.888 201 D CB 2.181 42.746 40.800 -0.391 0.000 1.310 201 D HN 0.857 nan 8.370 nan 0.000 0.474 202 E N -0.102 119.716 120.200 -0.637 0.000 2.481 202 E HA -0.027 4.325 4.350 0.004 0.000 0.195 202 E C 0.178 176.386 176.600 -0.653 0.000 1.047 202 E CA 0.444 56.406 56.400 -0.730 0.000 0.867 202 E CB 0.499 29.934 29.700 -0.441 0.000 0.858 202 E HN 0.341 nan 8.360 nan 0.000 0.513 203 Q N 0.627 119.946 119.800 -0.802 0.000 2.241 203 Q HA 0.252 4.595 4.340 0.004 0.000 0.262 203 Q C -0.085 175.487 176.000 -0.713 0.000 1.014 203 Q CA -0.648 54.714 55.803 -0.735 0.000 0.885 203 Q CB 1.136 29.357 28.738 -0.862 0.000 1.311 203 Q HN -0.011 nan 8.270 nan 0.000 0.461 204 Q N 1.630 121.033 119.800 -0.661 0.000 2.327 204 Q HA 0.247 4.590 4.340 0.004 0.000 0.254 204 Q C -0.590 175.120 176.000 -0.483 0.000 0.952 204 Q CA 0.069 55.442 55.803 -0.717 0.000 0.884 204 Q CB 0.598 28.461 28.738 -1.459 0.000 1.224 204 Q HN 0.427 nan 8.270 nan 0.000 0.422 205 N N 1.825 120.314 118.700 -0.352 0.000 2.352 205 N HA 0.342 5.085 4.740 0.004 0.000 0.291 205 N C -1.958 173.557 175.510 0.008 0.000 1.040 205 N CA -0.433 52.588 53.050 -0.050 0.000 0.864 205 N CB 0.783 39.268 38.487 -0.002 0.000 1.440 205 N HN 0.225 nan 8.380 nan 0.000 0.483 206 F N 3.240 123.482 119.950 0.487 0.000 2.361 206 F HA 0.416 4.947 4.527 0.005 0.000 0.364 206 F C -0.257 175.825 175.800 0.471 0.000 1.117 206 F CA -0.842 57.425 58.000 0.446 0.000 1.071 206 F CB 0.636 39.855 39.000 0.366 0.000 1.188 206 F HN 0.338 nan 8.300 nan 0.000 0.464 207 F N 3.956 124.133 119.950 0.380 0.000 2.361 207 F HA 0.713 5.242 4.527 0.004 0.000 0.364 207 F C -0.322 175.592 175.800 0.190 0.000 1.120 207 F CA -0.912 57.232 58.000 0.240 0.000 1.102 207 F CB 0.569 39.647 39.000 0.130 0.000 1.183 207 F HN 0.484 nan 8.300 nan 0.000 0.476 208 A N 6.078 129.000 122.820 0.171 0.000 2.277 208 A HA 0.508 4.830 4.320 0.004 0.000 0.318 208 A C -0.728 176.820 177.584 -0.060 0.000 1.339 208 A CA -0.636 51.446 52.037 0.074 0.000 0.875 208 A CB 0.609 19.667 19.000 0.096 0.000 1.158 208 A HN 0.710 nan 8.150 nan 0.000 0.514 209 Q N 2.041 121.838 119.800 -0.004 0.000 2.235 209 Q HA 0.672 5.015 4.340 0.004 0.000 0.250 209 Q C -0.218 175.716 176.000 -0.110 0.000 0.909 209 Q CA 0.098 55.879 55.803 -0.037 0.000 0.910 209 Q CB 0.991 29.772 28.738 0.072 0.000 1.223 209 Q HN 0.673 nan 8.270 nan 0.000 0.432 210 I N 1.180 121.678 120.570 -0.119 0.000 3.878 210 I HA 0.283 4.456 4.170 0.004 0.000 0.273 210 I C 0.097 176.143 176.117 -0.118 0.000 1.165 210 I CA -0.108 61.106 61.300 -0.144 0.000 1.360 210 I CB 0.558 38.481 38.000 -0.127 0.000 1.539 210 I HN 0.436 nan 8.210 nan 0.000 0.447 211 K N 0.936 121.290 120.400 -0.076 0.000 2.468 211 K HA 0.525 4.848 4.320 0.004 0.000 0.252 211 K C -0.360 176.185 176.600 -0.092 0.000 0.932 211 K CA 0.142 56.387 56.287 -0.069 0.000 0.794 211 K CB 1.944 34.452 32.500 0.013 0.000 1.241 211 K HN 0.229 nan 8.250 nan 0.000 0.428 212 G N 1.885 110.598 108.800 -0.145 0.000 2.804 212 G HA2 -0.286 3.676 3.960 0.004 0.000 0.230 212 G HA3 -0.286 3.676 3.960 0.004 0.000 0.230 212 G C -1.527 173.166 174.900 -0.346 0.000 1.386 212 G CA -0.414 44.612 45.100 -0.124 0.000 0.875 212 G HN 0.504 nan 8.290 nan 0.000 0.557 213 Y N 0.409 120.742 120.300 0.055 0.000 2.364 213 Y HA 0.648 5.200 4.550 0.003 0.000 0.340 213 Y C 0.781 176.685 175.900 0.007 0.000 0.975 213 Y CA -0.556 57.554 58.100 0.016 0.000 1.089 213 Y CB 2.244 40.681 38.460 -0.038 0.000 1.192 213 Y HN 0.487 nan 8.280 nan 0.000 0.454 214 K N 3.063 123.549 120.400 0.144 0.000 2.345 214 K HA 0.435 4.758 4.320 0.004 0.000 0.255 214 K C -0.729 175.909 176.600 0.063 0.000 0.934 214 K CA -1.035 55.339 56.287 0.144 0.000 0.801 214 K CB 2.302 34.971 32.500 0.281 0.000 1.137 214 K HN 0.537 nan 8.250 nan 0.000 0.424 215 R N 2.460 122.986 120.500 0.043 0.000 2.265 215 R HA 0.298 4.641 4.340 0.004 0.000 0.314 215 R C -1.203 175.159 176.300 0.103 0.000 1.053 215 R CA -0.312 55.804 56.100 0.027 0.000 0.931 215 R CB 0.475 30.808 30.300 0.055 0.000 1.024 215 R HN 0.681 nan 8.270 nan 0.000 0.457 216 C N 6.804 126.135 119.300 0.051 0.000 2.316 216 C HA 0.473 4.936 4.460 0.004 0.000 0.324 216 C C -0.051 174.990 174.990 0.086 0.000 1.226 216 C CA -0.888 58.156 59.018 0.043 0.000 1.450 216 C CB 0.122 27.774 27.740 -0.147 0.000 2.123 216 C HN 0.726 nan 8.230 nan 0.000 0.454 217 I N 4.275 124.946 120.570 0.169 0.000 2.312 217 I HA 0.387 4.559 4.170 0.004 0.000 0.290 217 I C -0.523 175.557 176.117 -0.062 0.000 1.008 217 I CA -0.248 61.067 61.300 0.026 0.000 1.226 217 I CB 0.800 38.831 38.000 0.050 0.000 1.371 217 I HN 0.328 nan 8.210 nan 0.000 0.468 218 L N 7.080 128.231 121.223 -0.120 0.000 2.331 218 L HA 0.600 4.942 4.340 0.004 0.000 0.275 218 L C -0.764 176.032 176.870 -0.124 0.000 1.022 218 L CA -0.119 54.773 54.840 0.087 0.000 0.812 218 L CB 1.192 43.414 42.059 0.272 0.000 1.257 218 L HN 0.271 nan 8.230 nan 0.000 0.435 219 F N 2.159 122.361 119.950 0.420 0.000 2.565 219 F HA 0.629 5.159 4.527 0.005 0.000 0.313 219 F C -2.202 173.598 175.800 0.001 0.000 1.091 219 F CA -2.242 55.892 58.000 0.223 0.000 0.915 219 F CB 1.342 40.344 39.000 0.002 0.000 1.208 219 F HN 0.292 nan 8.300 nan 0.000 0.453 220 P HA 0.220 nan 4.420 nan 0.000 0.274 220 P C -2.321 174.730 177.300 -0.415 0.000 1.246 220 P CA -1.543 60.887 63.100 -1.115 0.000 0.795 220 P CB 0.664 31.750 31.700 -1.023 0.000 1.006 221 P HA -0.216 nan 4.420 nan 0.000 0.217 221 P C 0.715 177.998 177.300 -0.028 0.000 1.151 221 P CA 1.856 64.853 63.100 -0.172 0.000 0.849 221 P CB -0.411 31.160 31.700 -0.215 0.000 0.787 222 D N -1.529 118.813 120.400 -0.096 0.000 2.338 222 D HA -0.111 4.531 4.640 0.004 0.000 0.239 222 D C 1.101 177.388 176.300 -0.021 0.000 1.095 222 D CA 0.546 54.518 54.000 -0.047 0.000 0.888 222 D CB -0.982 39.782 40.800 -0.061 0.000 0.899 222 D HN 0.247 nan 8.370 nan 0.000 0.525 223 Q N -1.010 118.787 119.800 -0.005 0.000 2.188 223 Q HA 0.170 4.512 4.340 0.004 0.000 0.212 223 Q C 0.514 176.428 176.000 -0.143 0.000 0.846 223 Q CA -0.526 55.216 55.803 -0.102 0.000 0.989 223 Q CB -0.043 28.596 28.738 -0.164 0.000 1.114 223 Q HN 0.259 nan 8.270 nan 0.000 0.488 224 F N 3.031 122.942 119.950 -0.064 0.000 2.087 224 F HA -0.304 4.225 4.527 0.004 0.000 0.299 224 F C 2.314 177.969 175.800 -0.243 0.000 1.100 224 F CA 2.109 60.108 58.000 -0.003 0.000 1.226 224 F CB 0.338 39.360 39.000 0.036 0.000 0.983 224 F HN 0.217 nan 8.300 nan 0.000 0.479 225 E N -0.901 119.276 120.200 -0.039 0.000 2.418 225 E HA -0.136 4.217 4.350 0.004 0.000 0.197 225 E C 1.950 178.189 176.600 -0.601 0.000 1.026 225 E CA 1.175 57.429 56.400 -0.243 0.000 0.862 225 E CB -1.327 28.333 29.700 -0.067 0.000 0.799 225 E HN 0.491 nan 8.360 nan 0.000 0.518 226 C N 0.319 119.312 119.300 -0.512 0.000 2.673 226 C HA 0.310 4.773 4.460 0.004 0.000 0.264 226 C C 2.203 176.915 174.990 -0.462 0.000 1.304 226 C CA -0.121 58.629 59.018 -0.447 0.000 1.727 226 C CB -0.692 26.841 27.740 -0.345 0.000 1.932 226 C HN 0.343 nan 8.230 nan 0.000 0.563 227 L N -2.044 118.720 121.223 -0.765 0.000 2.781 227 L HA 0.251 4.594 4.340 0.004 0.000 0.245 227 L C -0.144 176.357 176.870 -0.615 0.000 1.118 227 L CA -0.021 54.358 54.840 -0.767 0.000 0.918 227 L CB 0.061 41.233 42.059 -1.479 0.000 1.246 227 L HN 0.199 nan 8.230 nan 0.000 0.526 228 Y N -0.513 119.450 120.300 -0.562 0.000 3.027 228 Y HA -0.174 4.379 4.550 0.004 0.000 0.195 228 Y C -1.996 173.671 175.900 -0.389 0.000 1.381 228 Y CA -1.031 56.820 58.100 -0.415 0.000 1.015 228 Y CB -2.062 36.149 38.460 -0.414 0.000 1.329 228 Y HN 0.185 nan 8.280 nan 0.000 0.462 229 P HA -0.033 nan 4.420 nan 0.000 0.270 229 P C 0.236 177.541 177.300 0.008 0.000 1.223 229 P CA 0.094 63.222 63.100 0.046 0.000 0.785 229 P CB 0.694 32.556 31.700 0.271 0.000 0.923 230 Y N 0.657 120.959 120.300 0.003 0.000 2.607 230 Y HA 0.055 4.607 4.550 0.004 0.000 0.348 230 Y C -1.146 174.793 175.900 0.065 0.000 1.261 230 Y CA -0.936 57.131 58.100 -0.056 0.000 1.480 230 Y CB -1.472 36.849 38.460 -0.232 0.000 1.358 230 Y HN 0.351 nan 8.280 nan 0.000 0.630 231 P HA -0.062 nan 4.420 nan 0.000 0.268 231 P C 0.614 178.072 177.300 0.263 0.000 1.208 231 P CA 0.103 63.382 63.100 0.298 0.000 0.777 231 P CB 0.590 32.519 31.700 0.383 0.000 0.875 232 V N 1.487 121.518 119.914 0.195 0.000 2.407 232 V HA -0.252 3.871 4.120 0.004 0.000 0.248 232 V C 1.964 178.044 176.094 -0.024 0.000 1.055 232 V CA 1.866 64.195 62.300 0.049 0.000 1.049 232 V CB -1.297 30.485 31.823 -0.068 0.000 0.662 232 V HN 0.648 nan 8.190 nan 0.000 0.455 233 H N -2.115 117.080 119.070 0.208 0.000 2.529 233 H HA 0.035 4.594 4.556 0.004 0.000 0.277 233 H C 1.201 176.651 175.328 0.203 0.000 0.999 233 H CA 0.281 56.466 56.048 0.229 0.000 1.256 233 H CB -0.150 29.788 29.762 0.293 0.000 1.402 233 H HN 0.462 nan 8.280 nan 0.000 0.566 234 H N 1.970 121.070 119.070 0.051 0.000 2.948 234 H HA -0.036 4.523 4.556 0.004 0.000 0.351 234 H C -1.553 173.560 175.328 -0.359 0.000 1.079 234 H CA -1.208 54.516 56.048 -0.540 0.000 1.407 234 H CB 1.522 31.023 29.762 -0.435 0.000 1.373 234 H HN 0.056 nan 8.280 nan 0.000 0.605 235 P HA -0.036 nan 4.420 nan 0.000 0.226 235 P C 0.645 177.890 177.300 -0.092 0.000 1.153 235 P CA 0.877 63.812 63.100 -0.276 0.000 0.777 235 P CB 0.185 31.638 31.700 -0.411 0.000 0.794 236 C N -0.493 118.786 119.300 -0.035 0.000 2.435 236 C HA 0.207 4.669 4.460 0.004 0.000 0.326 236 C C 0.828 175.725 174.990 -0.156 0.000 1.328 236 C CA -0.997 57.841 59.018 -0.300 0.000 1.741 236 C CB -2.378 24.816 27.740 -0.910 0.000 1.998 236 C HN 0.214 nan 8.230 nan 0.000 0.585 237 D N 1.298 121.674 120.400 -0.040 0.000 2.730 237 D HA -0.094 4.548 4.640 0.004 0.000 0.225 237 D C 1.097 177.351 176.300 -0.076 0.000 1.107 237 D CA 1.234 55.237 54.000 0.005 0.000 0.837 237 D CB 0.377 41.163 40.800 -0.024 0.000 1.171 237 D HN 0.540 nan 8.370 nan 0.000 0.498 238 R N 0.365 120.820 120.500 -0.075 0.000 3.840 238 R HA -0.215 4.128 4.340 0.004 0.000 0.464 238 R C -0.043 176.201 176.300 -0.093 0.000 0.986 238 R CA 0.831 56.722 56.100 -0.349 0.000 1.305 238 R CB -1.704 28.131 30.300 -0.775 0.000 1.950 238 R HN 0.629 nan 8.270 nan 0.000 0.526 239 Q N 0.733 120.610 119.800 0.129 0.000 2.214 239 Q HA 0.456 4.798 4.340 0.004 0.000 0.251 239 Q C -0.058 176.156 176.000 0.358 0.000 0.936 239 Q CA -0.370 55.590 55.803 0.262 0.000 0.894 239 Q CB 1.871 30.709 28.738 0.167 0.000 1.252 239 Q HN 0.016 nan 8.270 nan 0.000 0.448 240 S N 0.519 116.385 115.700 0.277 0.000 2.548 240 S HA 0.001 4.474 4.470 0.004 0.000 0.277 240 S C 0.682 175.166 174.600 -0.193 0.000 1.315 240 S CA -0.113 58.082 58.200 -0.009 0.000 1.050 240 S CB 0.644 63.770 63.200 -0.124 0.000 0.918 240 S HN 0.594 nan 8.310 nan 0.000 0.497 241 Q N 2.195 121.677 119.800 -0.530 0.000 2.435 241 Q HA 0.067 4.410 4.340 0.004 0.000 0.207 241 Q C -0.008 175.575 176.000 -0.694 0.000 0.956 241 Q CA 0.355 55.713 55.803 -0.742 0.000 0.917 241 Q CB 0.143 28.391 28.738 -0.817 0.000 0.997 241 Q HN 0.518 nan 8.270 nan 0.000 0.497 242 V N 2.461 121.889 119.914 -0.810 0.000 2.455 242 V HA -0.007 4.115 4.120 0.004 0.000 0.273 242 V C 0.061 175.988 176.094 -0.280 0.000 1.045 242 V CA -0.462 61.348 62.300 -0.816 0.000 0.976 242 V CB 0.957 32.083 31.823 -1.162 0.000 0.993 242 V HN 0.112 nan 8.190 nan 0.000 0.475 243 D N 4.014 124.328 120.400 -0.143 0.000 2.346 243 D HA 0.074 4.716 4.640 0.004 0.000 0.260 243 D C 0.636 177.011 176.300 0.125 0.000 1.252 243 D CA -0.052 53.967 54.000 0.032 0.000 0.895 243 D CB 0.661 41.481 40.800 0.033 0.000 1.097 243 D HN 0.348 nan 8.370 nan 0.000 0.489 244 F N 1.995 121.914 119.950 -0.051 0.000 2.293 244 F HA -0.099 4.430 4.527 0.004 0.000 0.300 244 F C 2.007 177.980 175.800 0.288 0.000 1.086 244 F CA 0.630 58.665 58.000 0.058 0.000 1.375 244 F CB -0.087 38.889 39.000 -0.039 0.000 1.045 244 F HN 0.414 nan 8.300 nan 0.000 0.516 245 D N -0.876 119.812 120.400 0.480 0.000 2.183 245 D HA -0.109 4.533 4.640 0.004 0.000 0.203 245 D C 0.636 177.066 176.300 0.216 0.000 0.969 245 D CA 1.059 55.291 54.000 0.387 0.000 0.842 245 D CB -0.191 40.818 40.800 0.348 0.000 0.957 245 D HN 0.147 nan 8.370 nan 0.000 0.484 246 N N 0.380 119.158 118.700 0.130 0.000 2.752 246 N HA 0.155 4.898 4.740 0.004 0.000 0.260 246 N C -2.863 172.608 175.510 -0.064 0.000 1.562 246 N CA -1.508 51.566 53.050 0.040 0.000 0.788 246 N CB 1.086 39.597 38.487 0.040 0.000 1.192 246 N HN -0.209 nan 8.380 nan 0.000 0.503 247 P HA 0.149 nan 4.420 nan 0.000 0.276 247 P C -0.686 176.300 177.300 -0.522 0.000 1.235 247 P CA -0.044 62.826 63.100 -0.384 0.000 0.772 247 P CB 0.814 32.236 31.700 -0.462 0.000 0.871 248 D N 2.568 122.803 120.400 -0.274 0.000 2.441 248 D HA 0.067 4.709 4.640 0.004 0.000 0.221 248 D C 0.167 176.322 176.300 -0.242 0.000 1.156 248 D CA -0.447 53.398 54.000 -0.258 0.000 0.896 248 D CB -0.017 40.651 40.800 -0.221 0.000 1.028 248 D HN 0.196 nan 8.370 nan 0.000 0.509 249 Y N 1.658 121.961 120.300 0.005 0.000 2.571 249 Y HA 0.011 4.564 4.550 0.004 0.000 0.294 249 Y C 2.089 177.949 175.900 -0.066 0.000 1.141 249 Y CA 0.328 58.438 58.100 0.016 0.000 1.308 249 Y CB 0.013 38.504 38.460 0.051 0.000 1.002 249 Y HN 0.450 nan 8.280 nan 0.000 0.551 250 E N 0.288 120.487 120.200 -0.002 0.000 2.072 250 E HA -0.166 4.186 4.350 0.004 0.000 0.191 250 E C 1.936 178.411 176.600 -0.209 0.000 0.985 250 E CA 1.092 57.445 56.400 -0.078 0.000 0.801 250 E CB -0.080 29.561 29.700 -0.098 0.000 0.750 250 E HN 0.539 nan 8.360 nan 0.000 0.452 251 R N -0.507 119.718 120.500 -0.459 0.000 2.173 251 R HA 0.054 4.397 4.340 0.004 0.000 0.208 251 R C 0.411 176.206 176.300 -0.841 0.000 1.035 251 R CA 0.439 56.079 56.100 -0.767 0.000 1.004 251 R CB 0.287 29.780 30.300 -1.345 0.000 0.917 251 R HN 0.015 nan 8.270 nan 0.000 0.462 252 F N 0.943 120.627 119.950 -0.444 0.000 2.597 252 F HA 0.338 4.868 4.527 0.005 0.000 0.336 252 F C -1.802 173.975 175.800 -0.038 0.000 1.432 252 F CA -3.037 54.492 58.000 -0.786 0.000 1.120 252 F CB 1.064 39.636 39.000 -0.713 0.000 1.253 252 F HN -0.159 nan 8.300 nan 0.000 0.546 253 P HA -0.147 nan 4.420 nan 0.000 0.217 253 P C 0.685 178.174 177.300 0.314 0.000 1.150 253 P CA 1.516 64.772 63.100 0.260 0.000 0.832 253 P CB 0.261 32.048 31.700 0.146 0.000 0.787 254 N N -1.285 117.657 118.700 0.404 0.000 2.550 254 N HA -0.050 4.693 4.740 0.004 0.000 0.186 254 N C 1.218 176.856 175.510 0.212 0.000 1.110 254 N CA 0.025 53.213 53.050 0.230 0.000 0.912 254 N CB -0.842 37.709 38.487 0.106 0.000 0.968 254 N HN 0.006 nan 8.380 nan 0.000 0.448 255 F N 2.189 122.290 119.950 0.252 0.000 2.307 255 F HA -0.162 4.367 4.527 0.004 0.000 0.301 255 F C 1.858 177.708 175.800 0.084 0.000 1.076 255 F CA 1.180 59.227 58.000 0.078 0.000 1.383 255 F CB -0.070 38.983 39.000 0.087 0.000 1.055 255 F HN 0.204 nan 8.300 nan 0.000 0.526 256 Q N -0.958 118.899 119.800 0.095 0.000 2.482 256 Q HA -0.062 4.281 4.340 0.004 0.000 0.209 256 Q C 0.430 176.344 176.000 -0.144 0.000 0.961 256 Q CA 1.093 56.836 55.803 -0.101 0.000 0.945 256 Q CB -0.691 27.894 28.738 -0.255 0.000 1.012 256 Q HN 0.500 nan 8.270 nan 0.000 0.515 257 N N 0.101 118.712 118.700 -0.149 0.000 2.214 257 N HA 0.124 4.867 4.740 0.004 0.000 0.214 257 N C -0.637 174.754 175.510 -0.197 0.000 1.132 257 N CA -0.158 52.809 53.050 -0.138 0.000 0.856 257 N CB 1.269 39.701 38.487 -0.092 0.000 1.020 257 N HN -0.050 nan 8.380 nan 0.000 0.509 258 V N 1.479 121.181 119.914 -0.354 0.000 2.637 258 V HA 0.215 4.337 4.120 0.004 0.000 0.296 258 V C -0.312 175.663 176.094 -0.199 0.000 1.046 258 V CA -0.024 62.015 62.300 -0.434 0.000 1.066 258 V CB 1.005 32.256 31.823 -0.954 0.000 0.968 258 V HN -0.114 nan 8.190 nan 0.000 0.483 259 V N 5.599 125.482 119.914 -0.050 0.000 2.638 259 V HA 0.774 4.897 4.120 0.004 0.000 0.306 259 V C 0.402 176.538 176.094 0.070 0.000 1.052 259 V CA -0.135 62.180 62.300 0.025 0.000 0.885 259 V CB 1.643 33.443 31.823 -0.037 0.000 0.999 259 V HN 0.983 nan 8.190 nan 0.000 0.424 260 G N 1.838 110.622 108.800 -0.027 0.000 2.489 260 G HA2 0.672 4.635 3.960 0.004 0.000 0.327 260 G HA3 0.672 4.635 3.960 0.004 0.000 0.327 260 G C -1.771 172.961 174.900 -0.280 0.000 1.189 260 G CA -0.565 44.340 45.100 -0.326 0.000 0.962 260 G HN 0.488 nan 8.290 nan 0.000 0.486 261 Y N 0.005 120.233 120.300 -0.121 0.000 2.330 261 Y HA 0.465 5.017 4.550 0.004 0.000 0.336 261 Y C 0.645 176.520 175.900 -0.041 0.000 1.036 261 Y CA -0.528 57.568 58.100 -0.007 0.000 1.125 261 Y CB 1.822 40.330 38.460 0.080 0.000 1.194 261 Y HN 0.703 nan 8.280 nan 0.000 0.469 262 E N 1.155 121.425 120.200 0.117 0.000 2.393 262 E HA 0.784 5.136 4.350 0.004 0.000 0.273 262 E C -1.546 175.103 176.600 0.082 0.000 0.918 262 E CA -0.871 55.579 56.400 0.082 0.000 0.773 262 E CB 2.736 32.483 29.700 0.079 0.000 1.275 262 E HN 0.527 nan 8.360 nan 0.000 0.451 263 T N 0.497 115.082 114.554 0.051 0.000 2.802 263 T HA 0.407 4.760 4.350 0.004 0.000 0.311 263 T C -1.831 172.866 174.700 -0.006 0.000 1.405 263 T CA -0.532 61.597 62.100 0.048 0.000 1.016 263 T CB 1.686 70.581 68.868 0.045 0.000 1.352 263 T HN 0.345 nan 8.240 nan 0.000 0.498 264 V N 3.180 123.087 119.914 -0.013 0.000 2.448 264 V HA 0.709 4.832 4.120 0.004 0.000 0.295 264 V C 0.032 176.177 176.094 0.085 0.000 1.025 264 V CA -0.712 61.533 62.300 -0.091 0.000 0.859 264 V CB 1.296 32.827 31.823 -0.487 0.000 0.988 264 V HN 0.777 nan 8.190 nan 0.000 0.431 265 V N 2.135 122.111 119.914 0.104 0.000 2.628 265 V HA 1.104 5.227 4.120 0.004 0.000 0.306 265 V C 0.206 176.375 176.094 0.125 0.000 1.045 265 V CA 0.042 62.426 62.300 0.140 0.000 0.905 265 V CB 1.342 33.242 31.823 0.128 0.000 0.997 265 V HN 0.951 nan 8.190 nan 0.000 0.436 266 G N 2.599 111.422 108.800 0.039 0.000 3.086 266 G HA2 0.734 4.697 3.960 0.004 0.000 0.282 266 G HA3 0.734 4.697 3.960 0.004 0.000 0.282 266 G C -3.291 171.493 174.900 -0.194 0.000 1.343 266 G CA -1.931 42.960 45.100 -0.348 0.000 0.895 266 G HN 0.623 nan 8.290 nan 0.000 0.557 267 P HA 0.203 nan 4.420 nan 0.000 0.258 267 P C 0.901 178.146 177.300 -0.092 0.000 1.172 267 P CA 2.107 65.113 63.100 -0.157 0.000 0.762 267 P CB 0.763 32.377 31.700 -0.144 0.000 0.764 268 G N 2.529 111.266 108.800 -0.104 0.000 2.258 268 G HA2 -0.181 3.781 3.960 0.004 0.000 0.233 268 G HA3 -0.181 3.781 3.960 0.004 0.000 0.233 268 G C -0.066 174.773 174.900 -0.101 0.000 1.006 268 G CA -0.373 44.667 45.100 -0.100 0.000 0.620 268 G HN 0.490 nan 8.290 nan 0.000 0.511 269 D N 0.670 121.040 120.400 -0.051 0.000 2.345 269 D HA 0.501 5.143 4.640 0.004 0.000 0.247 269 D C 0.315 176.612 176.300 -0.004 0.000 1.108 269 D CA 0.204 54.192 54.000 -0.019 0.000 0.894 269 D CB 2.006 42.831 40.800 0.042 0.000 1.203 269 D HN 0.241 nan 8.370 nan 0.000 0.430 270 V N 2.581 122.487 119.914 -0.014 0.000 2.540 270 V HA 0.275 4.397 4.120 0.004 0.000 0.302 270 V C -0.297 175.898 176.094 0.167 0.000 1.035 270 V CA -0.952 61.390 62.300 0.070 0.000 0.873 270 V CB 1.817 33.596 31.823 -0.074 0.000 0.992 270 V HN 0.303 nan 8.190 nan 0.000 0.428 271 L N 5.333 126.712 121.223 0.260 0.000 2.296 271 L HA 0.542 4.884 4.340 0.004 0.000 0.286 271 L C -0.885 176.165 176.870 0.300 0.000 1.023 271 L CA -0.389 54.556 54.840 0.176 0.000 0.812 271 L CB 1.144 43.175 42.059 -0.046 0.000 1.223 271 L HN 0.669 nan 8.230 nan 0.000 0.421 272 Y N 6.448 126.830 120.300 0.136 0.000 2.452 272 Y HA 0.481 5.033 4.550 0.004 0.000 0.348 272 Y C -0.486 175.294 175.900 -0.199 0.000 0.985 272 Y CA -0.951 57.162 58.100 0.021 0.000 1.214 272 Y CB 0.247 38.758 38.460 0.086 0.000 1.136 272 Y HN 0.523 nan 8.280 nan 0.000 0.523 273 I N 10.360 130.588 120.570 -0.570 0.000 2.291 273 I HA 0.269 4.442 4.170 0.004 0.000 0.290 273 I C -2.259 173.256 176.117 -1.003 0.000 1.050 273 I CA -2.089 58.771 61.300 -0.734 0.000 1.245 273 I CB 0.796 38.471 38.000 -0.542 0.000 1.405 273 I HN 0.489 nan 8.210 nan 0.000 0.478 274 P HA 0.087 nan 4.420 nan 0.000 0.271 274 P C -0.174 176.900 177.300 -0.376 0.000 1.218 274 P CA -0.480 62.037 63.100 -0.972 0.000 0.780 274 P CB 0.504 31.600 31.700 -1.007 0.000 0.901 275 M N 1.781 121.211 119.600 -0.284 0.000 2.250 275 M HA 0.077 4.560 4.480 0.004 0.000 0.337 275 M C -0.331 175.993 176.300 0.040 0.000 1.161 275 M CA 0.526 55.680 55.300 -0.243 0.000 1.088 275 M CB -0.569 31.837 32.600 -0.323 0.000 1.639 275 M HN 0.441 nan 8.290 nan 0.000 0.447 276 Y N -1.375 118.874 120.300 -0.085 0.000 4.929 276 Y HA -0.209 4.344 4.550 0.004 0.000 0.253 276 Y C -0.462 175.328 175.900 -0.184 0.000 0.946 276 Y CA 1.333 59.329 58.100 -0.172 0.000 1.905 276 Y CB -2.010 36.318 38.460 -0.221 0.000 1.400 276 Y HN 0.798 nan 8.280 nan 0.000 0.531 277 W N 1.175 122.427 121.300 -0.081 0.000 2.238 277 W HA 0.354 5.017 4.660 0.005 0.000 0.321 277 W C 0.227 176.807 176.519 0.102 0.000 1.293 277 W CA -0.421 56.933 57.345 0.016 0.000 1.204 277 W CB 0.128 29.566 29.460 -0.036 0.000 1.167 277 W HN -0.011 nan 8.180 nan 0.000 0.553 278 W N 5.011 126.505 121.300 0.324 0.000 2.181 278 W HA 0.154 4.816 4.660 0.004 0.000 0.335 278 W C 0.693 177.434 176.519 0.371 0.000 1.310 278 W CA 0.252 57.775 57.345 0.298 0.000 1.226 278 W CB 0.122 29.774 29.460 0.319 0.000 1.155 278 W HN 0.231 nan 8.180 nan 0.000 0.565 279 H N 0.535 119.732 119.070 0.212 0.000 2.806 279 H HA 0.380 4.939 4.556 0.005 0.000 0.367 279 H C -1.747 173.686 175.328 0.175 0.000 1.136 279 H CA -1.077 55.063 56.048 0.154 0.000 1.178 279 H CB 1.446 31.205 29.762 -0.005 0.000 1.718 279 H HN 0.689 nan 8.280 nan 0.000 0.540 280 H N 2.405 121.611 119.070 0.227 0.000 2.589 280 H HA 0.604 5.163 4.556 0.004 0.000 0.335 280 H C -1.432 174.008 175.328 0.187 0.000 1.019 280 H CA -0.670 55.475 56.048 0.161 0.000 1.213 280 H CB 0.940 30.787 29.762 0.141 0.000 1.472 280 H HN 0.546 nan 8.280 nan 0.000 0.508 281 I N 5.537 126.077 120.570 -0.051 0.000 2.439 281 I HA 0.186 4.359 4.170 0.004 0.000 0.285 281 I C -1.013 175.134 176.117 0.050 0.000 1.021 281 I CA -0.390 60.972 61.300 0.104 0.000 1.091 281 I CB 1.590 39.735 38.000 0.241 0.000 1.242 281 I HN 0.697 nan 8.210 nan 0.000 0.439 282 E N 5.283 125.562 120.200 0.132 0.000 2.234 282 E HA 0.529 4.882 4.350 0.004 0.000 0.266 282 E C -1.395 175.299 176.600 0.157 0.000 0.877 282 E CA -0.805 55.688 56.400 0.155 0.000 0.758 282 E CB 1.681 31.526 29.700 0.241 0.000 1.170 282 E HN 0.410 nan 8.360 nan 0.000 0.415 283 S N 4.449 120.231 115.700 0.136 0.000 2.474 283 S HA 0.190 4.663 4.470 0.004 0.000 0.276 283 S C 0.718 175.370 174.600 0.087 0.000 1.227 283 S CA -0.713 57.548 58.200 0.101 0.000 1.050 283 S CB 0.264 63.487 63.200 0.038 0.000 0.939 283 S HN 0.464 nan 8.310 nan 0.000 0.490 284 L N 3.324 124.596 121.223 0.082 0.000 2.559 284 L HA 0.028 4.371 4.340 0.004 0.000 0.282 284 L C 0.462 177.373 176.870 0.067 0.000 1.232 284 L CA -0.077 54.801 54.840 0.063 0.000 0.885 284 L CB -0.106 41.986 42.059 0.055 0.000 1.131 284 L HN 0.537 nan 8.230 nan 0.000 0.498 285 L N 4.921 126.176 121.223 0.054 0.000 2.525 285 L HA -0.071 4.272 4.340 0.004 0.000 0.278 285 L C 1.139 178.042 176.870 0.054 0.000 1.218 285 L CA 0.063 54.930 54.840 0.045 0.000 0.878 285 L CB -0.135 41.940 42.059 0.027 0.000 1.127 285 L HN 0.758 nan 8.230 nan 0.000 0.492 286 N N 2.272 121.002 118.700 0.049 0.000 2.681 286 N HA -0.189 4.554 4.740 0.004 0.000 0.250 286 N C 0.880 176.432 175.510 0.069 0.000 1.133 286 N CA 1.070 54.151 53.050 0.052 0.000 0.732 286 N CB -0.951 37.563 38.487 0.045 0.000 1.107 286 N HN 0.978 nan 8.380 nan 0.000 0.559 287 G N -0.910 107.941 108.800 0.085 0.000 3.159 287 G HA2 0.490 4.453 3.960 0.004 0.000 0.232 287 G HA3 0.490 4.453 3.960 0.004 0.000 0.232 287 G C 0.874 175.846 174.900 0.120 0.000 1.116 287 G CA 0.913 46.087 45.100 0.122 0.000 0.767 287 G HN 0.778 nan 8.290 nan 0.000 0.547 288 G N 0.111 108.959 108.800 0.080 0.000 2.549 288 G HA2 0.120 4.083 3.960 0.004 0.000 0.404 288 G HA3 0.120 4.083 3.960 0.004 0.000 0.404 288 G C -0.111 174.817 174.900 0.047 0.000 1.292 288 G CA -0.421 44.717 45.100 0.063 0.000 0.935 288 G HN 1.081 nan 8.290 nan 0.000 0.512 289 I N -0.706 119.886 120.570 0.037 0.000 2.634 289 I HA 0.631 4.804 4.170 0.004 0.000 0.284 289 I C 0.884 177.027 176.117 0.043 0.000 1.124 289 I CA 0.330 61.648 61.300 0.029 0.000 1.417 289 I CB 1.241 39.261 38.000 0.033 0.000 1.396 289 I HN 1.044 nan 8.210 nan 0.000 0.571 290 T N 4.741 119.314 114.554 0.031 0.000 2.823 290 T HA 0.764 5.117 4.350 0.004 0.000 0.279 290 T C -0.355 174.382 174.700 0.061 0.000 0.998 290 T CA -0.670 61.453 62.100 0.039 0.000 0.994 290 T CB 1.091 69.985 68.868 0.044 0.000 0.960 290 T HN 0.565 nan 8.240 nan 0.000 0.448 291 I N 2.469 123.075 120.570 0.061 0.000 2.465 291 I HA 0.513 4.685 4.170 0.004 0.000 0.291 291 I C -0.217 175.912 176.117 0.020 0.000 1.014 291 I CA -0.756 60.597 61.300 0.089 0.000 1.093 291 I CB 2.405 40.498 38.000 0.155 0.000 1.267 291 I HN 0.740 nan 8.210 nan 0.000 0.431 292 T N 4.597 119.142 114.554 -0.016 0.000 2.909 292 T HA 0.554 4.906 4.350 0.004 0.000 0.299 292 T C -0.685 173.943 174.700 -0.121 0.000 1.073 292 T CA -0.543 61.459 62.100 -0.163 0.000 0.999 292 T CB 2.551 71.164 68.868 -0.425 0.000 1.098 292 T HN 0.164 nan 8.240 nan 0.000 0.477 293 V N 3.598 123.430 119.914 -0.137 0.000 2.555 293 V HA 0.646 4.769 4.120 0.004 0.000 0.302 293 V C -0.422 175.598 176.094 -0.124 0.000 1.038 293 V CA -0.991 61.246 62.300 -0.105 0.000 0.887 293 V CB 1.883 33.678 31.823 -0.047 0.000 0.991 293 V HN 1.000 nan 8.190 nan 0.000 0.434 294 N N 2.424 121.028 118.700 -0.160 0.000 2.362 294 N HA 0.637 5.380 4.740 0.004 0.000 0.299 294 N C -1.536 173.952 175.510 -0.036 0.000 1.170 294 N CA -0.738 52.334 53.050 0.037 0.000 0.825 294 N CB 1.713 40.217 38.487 0.028 0.000 1.299 294 N HN 0.301 nan 8.380 nan 0.000 0.502 295 F N -0.053 120.049 119.950 0.255 0.000 2.499 295 F HA 0.432 4.961 4.527 0.004 0.000 0.333 295 F C -0.955 175.042 175.800 0.328 0.000 1.138 295 F CA -0.609 57.556 58.000 0.274 0.000 0.945 295 F CB 1.159 40.421 39.000 0.437 0.000 1.181 295 F HN 0.349 nan 8.300 nan 0.000 0.435 296 W N 3.983 125.283 121.300 0.001 0.000 2.478 296 W HA 0.562 5.225 4.660 0.004 0.000 0.318 296 W C -1.276 175.072 176.519 -0.284 0.000 1.062 296 W CA -1.516 55.780 57.345 -0.082 0.000 1.210 296 W CB 1.088 30.500 29.460 -0.080 0.000 1.325 296 W HN 0.334 nan 8.180 nan 0.000 0.496 297 Y N 2.866 123.202 120.300 0.060 0.000 2.409 297 Y HA 0.314 4.867 4.550 0.004 0.000 0.343 297 Y C 0.714 176.493 175.900 -0.202 0.000 0.973 297 Y CA -1.435 56.661 58.100 -0.006 0.000 1.064 297 Y CB 1.412 39.888 38.460 0.026 0.000 1.207 297 Y HN 0.027 nan 8.280 nan 0.000 0.452 298 K N 1.761 122.201 120.400 0.067 0.000 2.524 298 K HA 0.080 4.403 4.320 0.004 0.000 0.279 298 K C 0.509 177.058 176.600 -0.087 0.000 0.993 298 K CA 0.127 56.403 56.287 -0.019 0.000 1.030 298 K CB 0.452 32.989 32.500 0.062 0.000 0.891 298 K HN 0.962 nan 8.250 nan 0.000 0.488 299 G N 0.870 109.572 108.800 -0.164 0.000 2.616 299 G HA2 0.373 4.335 3.960 0.004 0.000 0.268 299 G HA3 0.373 4.335 3.960 0.004 0.000 0.268 299 G C -0.318 174.611 174.900 0.049 0.000 1.213 299 G CA -0.401 44.592 45.100 -0.179 0.000 0.926 299 G HN 0.712 nan 8.290 nan 0.000 0.523 300 A N 0.757 123.676 122.820 0.164 0.000 2.507 300 A HA 0.493 4.815 4.320 0.004 0.000 0.235 300 A C -1.452 176.193 177.584 0.102 0.000 1.070 300 A CA -0.567 51.571 52.037 0.169 0.000 0.768 300 A CB -0.403 18.704 19.000 0.178 0.000 1.011 300 A HN 0.571 nan 8.150 nan 0.000 0.502 301 P HA 0.239 nan 4.420 nan 0.000 0.272 301 P C -0.125 177.210 177.300 0.057 0.000 1.223 301 P CA -0.186 62.952 63.100 0.064 0.000 0.784 301 P CB 0.070 31.801 31.700 0.052 0.000 0.923 302 T N 3.553 118.136 114.554 0.048 0.000 2.934 302 T HA 0.175 4.527 4.350 0.004 0.000 0.306 302 T C -1.794 172.915 174.700 0.015 0.000 1.042 302 T CA -0.385 61.734 62.100 0.032 0.000 1.145 302 T CB -0.928 67.947 68.868 0.011 0.000 0.982 302 T HN 0.424 nan 8.240 nan 0.000 0.544 303 P HA 0.056 nan 4.420 nan 0.000 0.270 303 P C 0.962 178.252 177.300 -0.017 0.000 1.221 303 P CA -0.440 62.655 63.100 -0.009 0.000 0.788 303 P CB 0.693 32.386 31.700 -0.013 0.000 0.904 304 K N 2.052 122.445 120.400 -0.012 0.000 1.991 304 K HA -0.100 4.222 4.320 0.004 0.000 0.207 304 K C 0.676 177.263 176.600 -0.022 0.000 1.045 304 K CA 0.658 56.938 56.287 -0.011 0.000 0.937 304 K CB -0.206 32.292 32.500 -0.003 0.000 0.720 304 K HN 0.518 nan 8.250 nan 0.000 0.438 305 R N 2.324 122.809 120.500 -0.025 0.000 3.346 305 R HA -0.012 4.331 4.340 0.004 0.000 0.279 305 R C -0.294 175.955 176.300 -0.085 0.000 1.205 305 R CA 0.119 56.195 56.100 -0.039 0.000 0.957 305 R CB -1.187 29.096 30.300 -0.029 0.000 1.058 305 R HN 0.160 nan 8.270 nan 0.000 0.460 306 I N 4.610 125.105 120.570 -0.125 0.000 2.436 306 I HA -0.048 4.125 4.170 0.004 0.000 0.289 306 I C 1.130 177.009 176.117 -0.398 0.000 1.083 306 I CA 0.001 61.134 61.300 -0.279 0.000 1.372 306 I CB 0.520 38.323 38.000 -0.328 0.000 1.408 306 I HN 0.655 nan 8.210 nan 0.000 0.516 307 E N 8.143 128.130 120.200 -0.355 0.000 2.331 307 E HA 0.158 4.511 4.350 0.004 0.000 0.272 307 E C -1.807 174.534 176.600 -0.432 0.000 1.036 307 E CA -0.164 56.046 56.400 -0.315 0.000 0.864 307 E CB 1.314 30.943 29.700 -0.118 0.000 1.035 307 E HN 0.347 nan 8.360 nan 0.000 0.408 308 Y N 1.797 122.080 120.300 -0.029 0.000 2.409 308 Y HA 0.371 4.923 4.550 0.005 0.000 0.343 308 Y C -1.751 174.131 175.900 -0.031 0.000 0.973 308 Y CA -2.056 56.022 58.100 -0.035 0.000 1.064 308 Y CB 1.351 39.793 38.460 -0.030 0.000 1.207 308 Y HN 0.523 nan 8.280 nan 0.000 0.452 309 P HA 0.312 nan 4.420 nan 0.000 0.279 309 P C -0.876 176.445 177.300 0.035 0.000 1.252 309 P CA -0.680 62.504 63.100 0.139 0.000 0.811 309 P CB 0.858 32.593 31.700 0.058 0.000 1.035 310 L N 1.309 122.545 121.223 0.021 0.000 2.483 310 L HA 0.068 4.411 4.340 0.004 0.000 0.277 310 L C 1.055 177.838 176.870 -0.146 0.000 1.248 310 L CA 0.618 55.393 54.840 -0.109 0.000 0.825 310 L CB -0.359 41.639 42.059 -0.102 0.000 1.096 310 L HN 0.327 nan 8.230 nan 0.000 0.512 311 K N 1.346 121.605 120.400 -0.234 0.000 2.126 311 K HA 0.322 4.645 4.320 0.004 0.000 0.257 311 K C 0.970 177.392 176.600 -0.296 0.000 1.007 311 K CA 0.230 56.373 56.287 -0.241 0.000 0.928 311 K CB 0.326 32.667 32.500 -0.265 0.000 1.013 311 K HN 0.634 nan 8.250 nan 0.000 0.473 312 A N 2.029 124.728 122.820 -0.201 0.000 1.903 312 A HA -0.262 4.061 4.320 0.004 0.000 0.219 312 A C 1.932 179.333 177.584 -0.305 0.000 1.191 312 A CA 2.225 54.137 52.037 -0.207 0.000 0.638 312 A CB -1.098 17.821 19.000 -0.135 0.000 0.823 312 A HN 0.923 nan 8.150 nan 0.000 0.451 313 H N -0.927 117.948 119.070 -0.325 0.000 2.421 313 H HA -0.105 4.454 4.556 0.005 0.000 0.298 313 H C 1.768 176.714 175.328 -0.636 0.000 1.087 313 H CA 1.531 57.212 56.048 -0.612 0.000 1.330 313 H CB -0.443 28.967 29.762 -0.588 0.000 1.388 313 H HN 0.669 nan 8.280 nan 0.000 0.526 314 Q N 1.131 120.469 119.800 -0.771 0.000 2.083 314 Q HA -0.038 4.305 4.340 0.004 0.000 0.198 314 Q C 2.357 178.152 176.000 -0.342 0.000 0.969 314 Q CA 1.046 56.545 55.803 -0.508 0.000 0.838 314 Q CB 0.140 28.605 28.738 -0.456 0.000 0.900 314 Q HN 0.500 nan 8.270 nan 0.000 0.436 315 K N 0.237 120.444 120.400 -0.322 0.000 2.103 315 K HA -0.125 4.198 4.320 0.004 0.000 0.207 315 K C 2.076 178.475 176.600 -0.334 0.000 1.048 315 K CA 1.305 57.428 56.287 -0.273 0.000 0.930 315 K CB -0.128 32.222 32.500 -0.250 0.000 0.716 315 K HN 0.028 nan 8.250 nan 0.000 0.444 316 V N 1.457 121.120 119.914 -0.418 0.000 2.343 316 V HA -0.265 3.858 4.120 0.004 0.000 0.247 316 V C 2.392 178.330 176.094 -0.260 0.000 1.051 316 V CA 2.026 64.064 62.300 -0.436 0.000 1.036 316 V CB -0.701 30.847 31.823 -0.458 0.000 0.654 316 V HN 0.362 nan 8.190 nan 0.000 0.451 317 A N 0.071 122.722 122.820 -0.282 0.000 1.877 317 A HA -0.185 4.138 4.320 0.004 0.000 0.216 317 A C 2.181 179.729 177.584 -0.061 0.000 1.186 317 A CA 1.960 53.939 52.037 -0.096 0.000 0.620 317 A CB -0.570 18.377 19.000 -0.089 0.000 0.822 317 A HN 0.496 nan 8.150 nan 0.000 0.443 318 I N -0.819 119.686 120.570 -0.108 0.000 2.151 318 I HA -0.358 3.814 4.170 0.004 0.000 0.243 318 I C 2.796 178.874 176.117 -0.064 0.000 1.080 318 I CA 1.818 63.072 61.300 -0.077 0.000 1.339 318 I CB -0.343 37.601 38.000 -0.094 0.000 1.039 318 I HN 0.371 nan 8.210 nan 0.000 0.409 319 M N -0.213 119.323 119.600 -0.106 0.000 2.080 319 M HA -0.229 4.254 4.480 0.004 0.000 0.260 319 M C 2.526 178.829 176.300 0.004 0.000 1.068 319 M CA 1.873 57.126 55.300 -0.078 0.000 1.109 319 M CB -0.414 32.081 32.600 -0.176 0.000 1.342 319 M HN 0.119 nan 8.290 nan 0.000 0.405 320 R N -0.018 120.501 120.500 0.032 0.000 2.105 320 R HA -0.139 4.204 4.340 0.004 0.000 0.239 320 R C 1.880 178.208 176.300 0.048 0.000 1.135 320 R CA 1.374 57.520 56.100 0.078 0.000 0.967 320 R CB -0.532 29.843 30.300 0.124 0.000 0.861 320 R HN 0.448 nan 8.270 nan 0.000 0.442 321 N N 0.761 119.481 118.700 0.033 0.000 2.142 321 N HA -0.090 4.653 4.740 0.004 0.000 0.186 321 N C 1.896 177.428 175.510 0.037 0.000 1.023 321 N CA 1.070 54.138 53.050 0.031 0.000 0.852 321 N CB -0.170 38.330 38.487 0.021 0.000 0.998 321 N HN 0.185 nan 8.380 nan 0.000 0.424 322 I N 1.774 122.361 120.570 0.028 0.000 2.118 322 I HA -0.281 3.892 4.170 0.004 0.000 0.241 322 I C 2.091 178.251 176.117 0.071 0.000 1.070 322 I CA 1.347 62.669 61.300 0.037 0.000 1.327 322 I CB -0.250 37.761 38.000 0.018 0.000 1.034 322 I HN 0.179 nan 8.210 nan 0.000 0.405 323 E N 0.639 120.890 120.200 0.085 0.000 2.085 323 E HA -0.270 4.082 4.350 0.004 0.000 0.194 323 E C 2.195 178.902 176.600 0.177 0.000 0.994 323 E CA 1.394 57.876 56.400 0.137 0.000 0.801 323 E CB -0.049 29.726 29.700 0.124 0.000 0.743 323 E HN 0.462 nan 8.360 nan 0.000 0.453 324 K N -0.040 120.412 120.400 0.086 0.000 2.001 324 K HA -0.119 4.204 4.320 0.004 0.000 0.208 324 K C 2.117 178.809 176.600 0.153 0.000 1.048 324 K CA 1.227 57.565 56.287 0.086 0.000 0.932 324 K CB -0.120 32.397 32.500 0.029 0.000 0.715 324 K HN -0.015 nan 8.250 nan 0.000 0.437 325 M N 0.757 120.418 119.600 0.102 0.000 2.073 325 M HA -0.174 4.308 4.480 0.004 0.000 0.258 325 M C 2.057 178.413 176.300 0.093 0.000 1.070 325 M CA 1.387 56.737 55.300 0.084 0.000 1.103 325 M CB -0.506 32.130 32.600 0.059 0.000 1.321 325 M HN 0.064 nan 8.290 nan 0.000 0.405 326 L N -0.140 121.144 121.223 0.102 0.000 2.012 326 L HA -0.102 4.241 4.340 0.004 0.000 0.210 326 L C 2.311 179.230 176.870 0.081 0.000 1.073 326 L CA 2.273 57.165 54.840 0.087 0.000 0.748 326 L CB -1.559 40.555 42.059 0.092 0.000 0.891 326 L HN 0.433 nan 8.230 nan 0.000 0.431 327 G N -1.173 107.712 108.800 0.143 0.000 2.547 327 G HA2 -0.321 3.642 3.960 0.004 0.000 0.221 327 G HA3 -0.321 3.642 3.960 0.004 0.000 0.221 327 G C 1.437 176.343 174.900 0.010 0.000 1.140 327 G CA 1.180 46.290 45.100 0.016 0.000 0.760 327 G HN 0.573 nan 8.290 nan 0.000 0.583 328 E N 0.391 120.633 120.200 0.071 0.000 2.122 328 E HA 0.169 4.522 4.350 0.004 0.000 0.190 328 E C 2.920 179.537 176.600 0.027 0.000 0.977 328 E CA 0.492 56.920 56.400 0.046 0.000 0.820 328 E CB -0.139 29.597 29.700 0.060 0.000 0.770 328 E HN 0.413 nan 8.360 nan 0.000 0.462 329 A N 1.521 124.361 122.820 0.032 0.000 1.930 329 A HA -0.108 4.214 4.320 0.004 0.000 0.217 329 A C 2.150 179.742 177.584 0.012 0.000 1.175 329 A CA 0.958 53.009 52.037 0.023 0.000 0.627 329 A CB -0.511 18.506 19.000 0.028 0.000 0.815 329 A HN 0.125 nan 8.150 nan 0.000 0.443 330 L N -1.402 119.825 121.223 0.006 0.000 2.478 330 L HA 0.123 4.466 4.340 0.004 0.000 0.223 330 L C 1.904 178.762 176.870 -0.019 0.000 1.140 330 L CA 0.577 55.413 54.840 -0.007 0.000 0.842 330 L CB -0.465 41.587 42.059 -0.012 0.000 0.953 330 L HN 0.589 nan 8.230 nan 0.000 0.452 331 G N 0.895 109.682 108.800 -0.020 0.000 2.189 331 G HA2 -0.340 3.623 3.960 0.004 0.000 0.267 331 G HA3 -0.340 3.623 3.960 0.004 0.000 0.267 331 G C 0.086 174.955 174.900 -0.051 0.000 0.975 331 G CA 0.534 45.618 45.100 -0.027 0.000 0.644 331 G HN 0.470 nan 8.290 nan 0.000 0.537 332 N N -0.832 117.823 118.700 -0.076 0.000 2.648 332 N HA 0.400 5.142 4.740 0.004 0.000 0.272 332 N C -1.636 173.775 175.510 -0.165 0.000 1.118 332 N CA -1.212 51.772 53.050 -0.111 0.000 0.973 332 N CB 1.713 40.148 38.487 -0.086 0.000 1.565 332 N HN -0.108 nan 8.380 nan 0.000 0.542 333 P HA -0.106 nan 4.420 nan 0.000 0.228 333 P C 0.420 177.586 177.300 -0.223 0.000 1.151 333 P CA 1.004 63.879 63.100 -0.375 0.000 0.770 333 P CB 0.473 31.825 31.700 -0.580 0.000 0.786 334 Q N -0.046 119.630 119.800 -0.206 0.000 2.472 334 Q HA -0.026 4.317 4.340 0.004 0.000 0.208 334 Q C 1.390 177.346 176.000 -0.073 0.000 0.958 334 Q CA 0.792 56.499 55.803 -0.160 0.000 0.932 334 Q CB -0.030 28.600 28.738 -0.180 0.000 1.007 334 Q HN 0.544 nan 8.270 nan 0.000 0.508 335 E N -0.054 120.108 120.200 -0.063 0.000 2.474 335 E HA 0.014 4.367 4.350 0.004 0.000 0.195 335 E C 1.720 178.322 176.600 0.004 0.000 1.039 335 E CA -0.081 56.305 56.400 -0.024 0.000 0.881 335 E CB 0.510 30.195 29.700 -0.026 0.000 0.970 335 E HN 0.027 nan 8.360 nan 0.000 0.486 336 V N 0.920 120.841 119.914 0.011 0.000 2.270 336 V HA -0.203 3.920 4.120 0.004 0.000 0.245 336 V C 2.380 178.522 176.094 0.080 0.000 1.043 336 V CA 2.172 64.506 62.300 0.058 0.000 1.014 336 V CB -0.994 30.888 31.823 0.100 0.000 0.645 336 V HN 0.402 nan 8.190 nan 0.000 0.447 337 G N 0.788 109.643 108.800 0.092 0.000 2.586 337 G HA2 -0.251 3.711 3.960 0.004 0.000 0.218 337 G HA3 -0.251 3.711 3.960 0.004 0.000 0.218 337 G C -0.186 174.758 174.900 0.074 0.000 1.216 337 G CA 1.462 46.621 45.100 0.098 0.000 0.786 337 G HN 0.498 nan 8.290 nan 0.000 0.583 338 P HA -0.061 nan 4.420 nan 0.000 0.216 338 P C 2.057 179.385 177.300 0.047 0.000 1.150 338 P CA 0.627 63.754 63.100 0.045 0.000 0.837 338 P CB -0.103 31.616 31.700 0.031 0.000 0.786 339 L N -1.353 119.897 121.223 0.046 0.000 2.056 339 L HA -0.137 4.206 4.340 0.004 0.000 0.207 339 L C 2.193 179.097 176.870 0.057 0.000 1.078 339 L CA 1.462 56.330 54.840 0.046 0.000 0.749 339 L CB -0.672 41.413 42.059 0.042 0.000 0.901 339 L HN -0.104 nan 8.230 nan 0.000 0.433 340 L N -0.200 121.062 121.223 0.066 0.000 2.017 340 L HA -0.241 4.101 4.340 0.004 0.000 0.208 340 L C 2.418 179.333 176.870 0.075 0.000 1.073 340 L CA 1.299 56.182 54.840 0.071 0.000 0.745 340 L CB -0.804 41.306 42.059 0.084 0.000 0.894 340 L HN 0.404 nan 8.230 nan 0.000 0.432 341 N N -0.622 118.123 118.700 0.074 0.000 2.120 341 N HA -0.157 4.586 4.740 0.004 0.000 0.188 341 N C 1.795 177.346 175.510 0.069 0.000 1.024 341 N CA 1.924 55.018 53.050 0.072 0.000 0.852 341 N CB -0.280 38.246 38.487 0.065 0.000 1.003 341 N HN 0.286 nan 8.380 nan 0.000 0.424 342 T N 1.834 116.424 114.554 0.061 0.000 2.684 342 T HA -0.141 4.211 4.350 0.004 0.000 0.267 342 T C 1.969 176.712 174.700 0.070 0.000 1.036 342 T CA 1.084 63.217 62.100 0.055 0.000 1.148 342 T CB -0.170 68.725 68.868 0.045 0.000 0.863 342 T HN 0.237 nan 8.240 nan 0.000 0.436 343 M N -0.151 119.498 119.600 0.082 0.000 2.144 343 M HA -0.096 4.387 4.480 0.004 0.000 0.260 343 M C 1.566 177.974 176.300 0.181 0.000 1.067 343 M CA 1.800 57.170 55.300 0.116 0.000 1.095 343 M CB -0.143 32.518 32.600 0.101 0.000 1.365 343 M HN 0.218 nan 8.290 nan 0.000 0.406 344 I N -0.510 120.156 120.570 0.161 0.000 3.081 344 I HA -0.040 4.133 4.170 0.004 0.000 0.274 344 I C 0.470 176.680 176.117 0.154 0.000 1.178 344 I CA 0.215 61.645 61.300 0.217 0.000 1.460 344 I CB 0.080 38.171 38.000 0.152 0.000 1.137 344 I HN 0.099 nan 8.210 nan 0.000 0.443 345 K N 1.120 121.578 120.400 0.096 0.000 2.298 345 K HA 0.458 4.780 4.320 0.004 0.000 0.280 345 K C 0.989 177.612 176.600 0.038 0.000 1.032 345 K CA 0.339 56.665 56.287 0.065 0.000 0.958 345 K CB 0.443 32.974 32.500 0.052 0.000 0.978 345 K HN 0.204 nan 8.250 nan 0.000 0.472 346 G N 2.260 111.076 108.800 0.025 0.000 2.175 346 G HA2 -0.334 3.629 3.960 0.004 0.000 0.265 346 G HA3 -0.334 3.629 3.960 0.004 0.000 0.265 346 G C 0.793 175.671 174.900 -0.037 0.000 0.979 346 G CA 0.772 45.872 45.100 -0.001 0.000 0.663 346 G HN 0.765 nan 8.290 nan 0.000 0.533 347 R N -2.458 118.012 120.500 -0.050 0.000 2.437 347 R HA 0.286 4.629 4.340 0.004 0.000 0.184 347 R C 1.298 177.378 176.300 -0.367 0.000 0.850 347 R CA 0.586 56.564 56.100 -0.204 0.000 1.073 347 R CB 0.293 30.479 30.300 -0.189 0.000 1.336 347 R HN 0.370 nan 8.270 nan 0.000 0.640 348 Y N 0.881 121.189 120.300 0.014 0.000 2.500 348 Y HA 0.256 4.809 4.550 0.004 0.000 0.246 348 Y C -0.137 175.772 175.900 0.016 0.000 1.146 348 Y CA -0.715 57.393 58.100 0.013 0.000 1.230 348 Y CB 0.406 38.874 38.460 0.014 0.000 1.214 348 Y HN 0.175 nan 8.280 nan 0.000 0.526 349 N N 0.000 118.771 118.700 0.119 0.000 1.763 349 N HA 0.000 4.743 4.740 0.004 0.000 0.220 349 N CA 0.000 53.093 53.050 0.072 0.000 0.885 349 N CB 0.000 38.532 38.487 0.074 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667