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 1k5q_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.547 174.600 -0.088 0.000 1.055 3 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 3 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 4 S N 1.358 116.997 115.700 -0.101 0.000 2.441 4 S HA -0.143 3.970 4.470 -0.595 0.000 0.242 4 S C 1.495 175.879 174.600 -0.359 0.000 1.018 4 S CA 1.577 59.673 58.200 -0.174 0.000 0.988 4 S CB -0.932 62.200 63.200 -0.115 0.000 0.778 4 S HN 1.893 nan 8.310 nan 0.000 0.498 5 S N -0.305 115.257 115.700 -0.229 0.000 2.568 5 S HA 0.296 4.409 4.470 -0.595 0.000 0.232 5 S C 0.041 174.602 174.600 -0.065 0.000 0.975 5 S CA -0.661 57.427 58.200 -0.187 0.000 0.949 5 S CB -0.222 63.003 63.200 0.041 0.000 0.829 5 S HN 0.644 nan 8.310 nan 0.000 0.479 6 E N 1.317 121.457 120.200 -0.100 0.000 2.259 6 E HA 0.471 4.465 4.350 -0.595 0.000 0.281 6 E C -1.125 175.476 176.600 0.002 0.000 1.027 6 E CA -0.520 55.862 56.400 -0.030 0.000 0.838 6 E CB 0.654 30.334 29.700 -0.032 0.000 1.066 6 E HN 0.463 nan 8.360 nan 0.000 0.401 7 I N 5.038 125.620 120.570 0.021 0.000 2.439 7 I HA 0.245 4.059 4.170 -0.595 0.000 0.283 7 I C -0.255 175.879 176.117 0.029 0.000 1.023 7 I CA -0.676 60.644 61.300 0.034 0.000 1.100 7 I CB 1.550 39.554 38.000 0.007 0.000 1.238 7 I HN 0.361 nan 8.210 nan 0.000 0.445 8 K N 7.325 127.774 120.400 0.082 0.000 2.183 8 K HA 0.647 4.610 4.320 -0.595 0.000 0.274 8 K C -1.063 175.634 176.600 0.161 0.000 1.009 8 K CA -0.471 55.874 56.287 0.097 0.000 0.888 8 K CB 1.213 33.755 32.500 0.069 0.000 1.078 8 K HN 0.553 nan 8.250 nan 0.000 0.459 9 I N 4.688 125.321 120.570 0.105 0.000 2.410 9 I HA 0.226 4.040 4.170 -0.595 0.000 0.286 9 I C -0.968 175.217 176.117 0.114 0.000 1.009 9 I CA -1.046 60.318 61.300 0.106 0.000 1.111 9 I CB 1.909 39.943 38.000 0.057 0.000 1.262 9 I HN 0.228 nan 8.210 nan 0.000 0.443 10 V N 6.815 126.836 119.914 0.178 0.000 2.409 10 V HA 0.478 4.241 4.120 -0.595 0.000 0.291 10 V C 0.032 176.214 176.094 0.147 0.000 1.020 10 V CA -0.672 61.715 62.300 0.145 0.000 0.848 10 V CB 1.831 33.757 31.823 0.172 0.000 0.990 10 V HN 0.649 nan 8.190 nan 0.000 0.430 11 R N 2.788 123.341 120.500 0.088 0.000 2.407 11 R HA 0.455 4.438 4.340 -0.595 0.000 0.303 11 R C -0.450 175.900 176.300 0.083 0.000 0.981 11 R CA -0.736 55.413 56.100 0.083 0.000 0.905 11 R CB 1.635 31.953 30.300 0.031 0.000 1.099 11 R HN 0.904 nan 8.270 nan 0.000 0.459 12 D N 1.092 121.565 120.400 0.121 0.000 2.425 12 D HA -0.032 4.251 4.640 -0.595 0.000 0.274 12 D C 0.249 176.583 176.300 0.056 0.000 1.242 12 D CA -0.319 53.740 54.000 0.099 0.000 1.060 12 D CB 0.448 41.341 40.800 0.155 0.000 1.112 12 D HN 0.436 nan 8.370 nan 0.000 0.561 13 E N -2.004 118.219 120.200 0.038 0.000 2.511 13 E HA -0.052 3.941 4.350 -0.595 0.000 0.196 13 E C 0.169 176.593 176.600 -0.292 0.000 1.066 13 E CA 0.413 56.745 56.400 -0.113 0.000 0.871 13 E CB -0.203 29.405 29.700 -0.154 0.000 0.863 13 E HN 0.396 nan 8.360 nan 0.000 0.520 14 Y N -1.080 119.227 120.300 0.011 0.000 2.612 14 Y HA 0.269 4.463 4.550 -0.592 0.000 0.250 14 Y C 1.491 177.390 175.900 -0.002 0.000 1.175 14 Y CA 0.069 58.172 58.100 0.005 0.000 1.205 14 Y CB 1.361 39.825 38.460 0.006 0.000 1.201 14 Y HN 0.080 nan 8.280 nan 0.000 0.532 15 G N 0.720 109.569 108.800 0.082 0.000 2.179 15 G HA2 -0.367 3.236 3.960 -0.595 0.000 0.260 15 G HA3 -0.367 3.236 3.960 -0.595 0.000 0.260 15 G C 0.495 175.417 174.900 0.037 0.000 0.977 15 G CA 0.154 45.279 45.100 0.042 0.000 0.641 15 G HN 0.336 nan 8.290 nan 0.000 0.533 16 M N 3.017 122.659 119.600 0.069 0.000 2.268 16 M HA 0.309 4.432 4.480 -0.595 0.000 0.349 16 M C -1.816 174.475 176.300 -0.014 0.000 1.485 16 M CA -1.240 54.065 55.300 0.007 0.000 1.094 16 M CB 0.650 33.264 32.600 0.022 0.000 1.843 16 M HN 0.098 nan 8.290 nan 0.000 0.460 17 P HA 0.175 nan 4.420 nan 0.000 0.285 17 P C -1.552 175.576 177.300 -0.288 0.000 1.259 17 P CA 0.038 63.070 63.100 -0.113 0.000 0.794 17 P CB 0.680 32.300 31.700 -0.135 0.000 0.940 18 H N 3.473 122.482 119.070 -0.101 0.000 2.587 18 H HA 0.331 4.531 4.556 -0.593 0.000 0.325 18 H C 0.035 175.221 175.328 -0.236 0.000 1.012 18 H CA -0.660 55.269 56.048 -0.198 0.000 1.213 18 H CB 1.315 31.020 29.762 -0.094 0.000 1.431 18 H HN 0.269 nan 8.280 nan 0.000 0.492 19 I N 4.000 124.380 120.570 -0.317 0.000 2.385 19 I HA 0.155 3.968 4.170 -0.595 0.000 0.294 19 I C -0.282 175.566 176.117 -0.448 0.000 0.988 19 I CA -0.537 60.615 61.300 -0.246 0.000 1.265 19 I CB 0.512 38.366 38.000 -0.244 0.000 1.388 19 I HN 0.441 nan 8.210 nan 0.000 0.480 20 Y N 3.926 124.204 120.300 -0.037 0.000 2.331 20 Y HA 0.718 4.912 4.550 -0.593 0.000 0.334 20 Y C 0.209 176.093 175.900 -0.027 0.000 0.960 20 Y CA -0.705 57.377 58.100 -0.030 0.000 1.130 20 Y CB 1.990 40.437 38.460 -0.022 0.000 1.164 20 Y HN 0.696 nan 8.280 nan 0.000 0.458 21 A N 2.240 125.107 122.820 0.079 0.000 2.612 21 A HA 0.485 4.448 4.320 -0.595 0.000 0.293 21 A C -0.378 177.234 177.584 0.047 0.000 1.075 21 A CA -0.872 51.201 52.037 0.060 0.000 0.680 21 A CB 1.233 20.280 19.000 0.079 0.000 1.279 21 A HN 0.670 nan 8.150 nan 0.000 0.411 22 N N 0.462 119.172 118.700 0.018 0.000 2.132 22 N HA -0.008 4.375 4.740 -0.595 0.000 0.187 22 N C 0.052 175.595 175.510 0.056 0.000 1.038 22 N CA 1.843 54.901 53.050 0.013 0.000 0.846 22 N CB -0.182 38.281 38.487 -0.039 0.000 1.012 22 N HN 0.913 nan 8.380 nan 0.000 0.429 23 D N -1.332 119.128 120.400 0.100 0.000 2.442 23 D HA 0.263 4.546 4.640 -0.595 0.000 0.254 23 D C 0.865 177.323 176.300 0.263 0.000 1.069 23 D CA -0.503 53.603 54.000 0.177 0.000 1.017 23 D CB 0.346 41.265 40.800 0.198 0.000 1.172 23 D HN -0.193 nan 8.370 nan 0.000 0.561 24 T N -0.840 113.887 114.554 0.288 0.000 2.622 24 T HA -0.174 3.819 4.350 -0.595 0.000 0.266 24 T C 1.257 176.240 174.700 0.471 0.000 1.047 24 T CA 1.601 63.922 62.100 0.368 0.000 1.159 24 T CB -0.731 68.329 68.868 0.319 0.000 0.863 24 T HN 0.592 nan 8.240 nan 0.000 0.422 25 W N 1.417 122.869 121.300 0.253 0.000 2.321 25 W HA -0.223 4.081 4.660 -0.593 0.000 0.306 25 W C 2.178 178.809 176.519 0.187 0.000 1.217 25 W CA 1.663 59.135 57.345 0.212 0.000 1.257 25 W CB -0.469 29.060 29.460 0.115 0.000 1.145 25 W HN 0.453 nan 8.180 nan 0.000 0.509 26 H N -0.776 118.513 119.070 0.365 0.000 2.389 26 H HA -0.154 4.045 4.556 -0.595 0.000 0.299 26 H C 1.943 177.272 175.328 0.001 0.000 1.081 26 H CA 2.014 58.125 56.048 0.106 0.000 1.345 26 H CB -0.685 29.169 29.762 0.154 0.000 1.393 26 H HN 0.168 nan 8.280 nan 0.000 0.520 27 L N -0.385 120.922 121.223 0.140 0.000 1.994 27 L HA -0.149 3.835 4.340 -0.595 0.000 0.208 27 L C 1.451 178.206 176.870 -0.193 0.000 1.071 27 L CA 1.703 56.497 54.840 -0.077 0.000 0.745 27 L CB -0.606 41.350 42.059 -0.172 0.000 0.892 27 L HN 0.152 nan 8.230 nan 0.000 0.431 28 F N -2.225 117.758 119.950 0.056 0.000 2.558 28 F HA -0.107 4.062 4.527 -0.597 0.000 0.298 28 F C 2.155 177.889 175.800 -0.110 0.000 1.119 28 F CA 0.939 58.971 58.000 0.053 0.000 1.451 28 F CB -0.703 38.358 39.000 0.101 0.000 1.091 28 F HN 0.168 nan 8.300 nan 0.000 0.563 29 Y N 0.783 120.927 120.300 -0.259 0.000 2.163 29 Y HA -0.068 4.125 4.550 -0.594 0.000 0.288 29 Y C 2.456 178.206 175.900 -0.251 0.000 1.136 29 Y CA 1.503 59.335 58.100 -0.447 0.000 1.147 29 Y CB -0.864 37.094 38.460 -0.835 0.000 0.987 29 Y HN 0.006 nan 8.280 nan 0.000 0.509 30 G N -0.732 108.114 108.800 0.078 0.000 2.418 30 G HA2 -0.339 3.265 3.960 -0.595 0.000 0.217 30 G HA3 -0.339 3.265 3.960 -0.595 0.000 0.217 30 G C 1.584 176.478 174.900 -0.009 0.000 1.158 30 G CA 1.035 46.155 45.100 0.034 0.000 0.771 30 G HN 0.500 nan 8.290 nan 0.000 0.545 31 Y N 2.180 122.334 120.300 -0.243 0.000 2.114 31 Y HA -0.067 4.124 4.550 -0.598 0.000 0.284 31 Y C 2.783 178.376 175.900 -0.512 0.000 1.143 31 Y CA 1.240 59.149 58.100 -0.318 0.000 1.135 31 Y CB -0.927 37.379 38.460 -0.257 0.000 0.980 31 Y HN 0.129 nan 8.280 nan 0.000 0.499 32 G N -1.353 107.073 108.800 -0.623 0.000 2.432 32 G HA2 -0.346 3.257 3.960 -0.595 0.000 0.219 32 G HA3 -0.346 3.257 3.960 -0.595 0.000 0.219 32 G C 1.680 176.291 174.900 -0.482 0.000 1.135 32 G CA 0.923 45.454 45.100 -0.948 0.000 0.767 32 G HN 0.522 nan 8.290 nan 0.000 0.550 33 Y N 1.712 121.747 120.300 -0.441 0.000 2.114 33 Y HA -0.209 3.984 4.550 -0.595 0.000 0.284 33 Y C 2.992 178.686 175.900 -0.342 0.000 1.143 33 Y CA 2.209 60.113 58.100 -0.326 0.000 1.135 33 Y CB -0.401 37.929 38.460 -0.216 0.000 0.980 33 Y HN 0.116 nan 8.280 nan 0.000 0.499 34 V N -3.079 116.749 119.914 -0.143 0.000 2.515 34 V HA -0.171 3.592 4.120 -0.595 0.000 0.250 34 V C 2.077 178.016 176.094 -0.257 0.000 1.058 34 V CA 1.560 63.722 62.300 -0.229 0.000 1.064 34 V CB -1.487 30.267 31.823 -0.114 0.000 0.675 34 V HN 0.245 nan 8.190 nan 0.000 0.461 35 V N 1.213 120.999 119.914 -0.213 0.000 2.295 35 V HA -0.169 3.594 4.120 -0.595 0.000 0.246 35 V C 3.124 179.080 176.094 -0.231 0.000 1.049 35 V CA 2.244 64.434 62.300 -0.185 0.000 1.024 35 V CB -1.241 30.440 31.823 -0.237 0.000 0.648 35 V HN 0.641 nan 8.190 nan 0.000 0.447 36 A N -1.081 121.549 122.820 -0.316 0.000 1.978 36 A HA -0.294 3.669 4.320 -0.595 0.000 0.220 36 A C 2.175 179.612 177.584 -0.244 0.000 1.170 36 A CA 1.987 53.893 52.037 -0.217 0.000 0.636 36 A CB -0.435 18.472 19.000 -0.156 0.000 0.810 36 A HN 0.640 nan 8.150 nan 0.000 0.448 37 Q N -0.797 118.645 119.800 -0.596 0.000 2.083 37 Q HA -0.140 3.843 4.340 -0.595 0.000 0.198 37 Q C 1.249 177.086 176.000 -0.272 0.000 0.969 37 Q CA 1.459 56.834 55.803 -0.712 0.000 0.838 37 Q CB -0.080 28.075 28.738 -0.973 0.000 0.900 37 Q HN 0.616 nan 8.270 nan 0.000 0.436 38 D N -0.471 119.810 120.400 -0.198 0.000 2.216 38 D HA -0.008 4.275 4.640 -0.595 0.000 0.208 38 D C 0.766 177.054 176.300 -0.020 0.000 0.960 38 D CA 0.805 54.751 54.000 -0.090 0.000 0.861 38 D CB 0.386 41.139 40.800 -0.077 0.000 0.985 38 D HN 0.023 nan 8.370 nan 0.000 0.493 39 R N 0.576 121.069 120.500 -0.010 0.000 2.661 39 R HA 0.168 4.151 4.340 -0.595 0.000 0.429 39 R C 1.204 177.555 176.300 0.085 0.000 1.044 39 R CA -0.247 55.878 56.100 0.041 0.000 1.065 39 R CB -0.027 30.291 30.300 0.030 0.000 1.377 39 R HN 0.052 nan 8.270 nan 0.000 0.600 40 L N 0.507 121.810 121.223 0.134 0.000 2.013 40 L HA -0.114 3.869 4.340 -0.595 0.000 0.212 40 L C 1.821 178.887 176.870 0.327 0.000 1.073 40 L CA 1.893 56.880 54.840 0.244 0.000 0.753 40 L CB -0.536 41.731 42.059 0.347 0.000 0.890 40 L HN 0.206 nan 8.230 nan 0.000 0.432 41 F N -0.025 119.974 119.950 0.082 0.000 2.113 41 F HA -0.231 3.939 4.527 -0.594 0.000 0.297 41 F C 2.700 178.442 175.800 -0.096 0.000 1.103 41 F CA 2.039 59.912 58.000 -0.213 0.000 1.248 41 F CB -0.462 38.267 39.000 -0.451 0.000 0.999 41 F HN 0.326 nan 8.300 nan 0.000 0.475 42 Q N -0.355 119.469 119.800 0.039 0.000 2.077 42 Q HA -0.252 3.732 4.340 -0.595 0.000 0.206 42 Q C 2.115 178.099 176.000 -0.026 0.000 0.989 42 Q CA 2.203 57.990 55.803 -0.025 0.000 0.853 42 Q CB -0.123 28.640 28.738 0.041 0.000 0.907 42 Q HN 0.328 nan 8.270 nan 0.000 0.418 43 M N 0.182 119.831 119.600 0.081 0.000 2.175 43 M HA -0.123 4.000 4.480 -0.595 0.000 0.264 43 M C 2.045 178.560 176.300 0.358 0.000 1.063 43 M CA 1.440 56.873 55.300 0.222 0.000 1.119 43 M CB -0.962 31.744 32.600 0.176 0.000 1.377 43 M HN 0.246 nan 8.290 nan 0.000 0.415 44 E N 0.854 121.232 120.200 0.296 0.000 2.077 44 E HA -0.159 3.834 4.350 -0.595 0.000 0.193 44 E C 1.861 178.408 176.600 -0.089 0.000 0.989 44 E CA 1.537 58.054 56.400 0.196 0.000 0.800 44 E CB -0.057 29.814 29.700 0.285 0.000 0.746 44 E HN 0.243 nan 8.360 nan 0.000 0.452 45 M N -0.025 119.394 119.600 -0.302 0.000 2.254 45 M HA 0.115 4.238 4.480 -0.595 0.000 0.265 45 M C 2.243 178.419 176.300 -0.208 0.000 1.066 45 M CA 1.362 56.439 55.300 -0.371 0.000 1.123 45 M CB -1.184 31.057 32.600 -0.598 0.000 1.388 45 M HN 0.278 nan 8.290 nan 0.000 0.425 46 A N 0.241 122.992 122.820 -0.115 0.000 1.930 46 A HA -0.181 3.783 4.320 -0.595 0.000 0.217 46 A C 2.369 179.912 177.584 -0.068 0.000 1.175 46 A CA 1.798 53.799 52.037 -0.060 0.000 0.627 46 A CB -0.692 18.310 19.000 0.003 0.000 0.815 46 A HN 0.478 nan 8.150 nan 0.000 0.443 47 R N -0.324 120.136 120.500 -0.067 0.000 2.091 47 R HA -0.131 3.852 4.340 -0.595 0.000 0.238 47 R C 2.274 178.464 176.300 -0.184 0.000 1.136 47 R CA 1.781 57.766 56.100 -0.193 0.000 0.959 47 R CB -0.252 29.767 30.300 -0.468 0.000 0.856 47 R HN 0.502 nan 8.270 nan 0.000 0.437 48 R N -0.342 120.062 120.500 -0.160 0.000 2.115 48 R HA 0.020 4.003 4.340 -0.595 0.000 0.226 48 R C 2.375 178.652 176.300 -0.038 0.000 1.100 48 R CA 1.411 57.435 56.100 -0.126 0.000 0.980 48 R CB 0.019 30.216 30.300 -0.171 0.000 0.875 48 R HN 0.203 nan 8.270 nan 0.000 0.445 49 S N 0.072 115.757 115.700 -0.025 0.000 2.355 49 S HA -0.119 3.994 4.470 -0.595 0.000 0.222 49 S C 2.054 176.680 174.600 0.043 0.000 1.031 49 S CA 1.890 60.171 58.200 0.135 0.000 0.993 49 S CB -0.217 63.012 63.200 0.048 0.000 0.859 49 S HN 0.548 nan 8.310 nan 0.000 0.453 50 T N -0.234 114.258 114.554 -0.103 0.000 3.055 50 T HA 0.104 4.097 4.350 -0.595 0.000 0.265 50 T C 1.430 175.935 174.700 -0.324 0.000 1.111 50 T CA 0.593 62.550 62.100 -0.239 0.000 1.118 50 T CB -0.134 68.574 68.868 -0.266 0.000 0.909 50 T HN 0.333 nan 8.240 nan 0.000 0.501 51 Q N 0.396 120.083 119.800 -0.188 0.000 2.281 51 Q HA 0.373 4.356 4.340 -0.595 0.000 0.215 51 Q C 1.032 177.018 176.000 -0.023 0.000 0.867 51 Q CA 0.092 55.844 55.803 -0.086 0.000 0.940 51 Q CB 0.767 29.500 28.738 -0.008 0.000 1.111 51 Q HN 0.677 nan 8.270 nan 0.000 0.513 52 G N 2.068 110.836 108.800 -0.054 0.000 2.326 52 G HA2 -0.231 3.372 3.960 -0.595 0.000 0.286 52 G HA3 -0.231 3.372 3.960 -0.595 0.000 0.286 52 G C 0.269 175.176 174.900 0.011 0.000 1.096 52 G CA 0.571 45.650 45.100 -0.035 0.000 1.003 52 G HN 0.340 nan 8.290 nan 0.000 0.503 53 T N -3.410 111.146 114.554 0.003 0.000 3.380 53 T HA 0.475 4.468 4.350 -0.595 0.000 0.289 53 T C 1.641 176.298 174.700 -0.071 0.000 1.012 53 T CA 0.515 62.595 62.100 -0.033 0.000 0.944 53 T CB 0.965 69.795 68.868 -0.064 0.000 1.172 53 T HN 0.376 nan 8.240 nan 0.000 0.502 54 V N 1.158 121.059 119.914 -0.022 0.000 2.453 54 V HA 0.012 3.775 4.120 -0.595 0.000 0.247 54 V C 3.076 179.075 176.094 -0.158 0.000 1.048 54 V CA 1.835 64.037 62.300 -0.164 0.000 1.049 54 V CB -1.063 30.615 31.823 -0.242 0.000 0.672 54 V HN 0.710 nan 8.190 nan 0.000 0.457 55 A N -0.094 122.735 122.820 0.016 0.000 1.978 55 A HA -0.294 3.669 4.320 -0.595 0.000 0.220 55 A C 2.246 179.820 177.584 -0.017 0.000 1.170 55 A CA 1.997 54.074 52.037 0.065 0.000 0.636 55 A CB -0.544 18.528 19.000 0.120 0.000 0.810 55 A HN 0.647 nan 8.150 nan 0.000 0.448 56 E N -0.076 120.085 120.200 -0.065 0.000 2.160 56 E HA -0.173 3.821 4.350 -0.595 0.000 0.195 56 E C 1.705 178.216 176.600 -0.149 0.000 0.991 56 E CA 1.956 58.301 56.400 -0.092 0.000 0.810 56 E CB -0.095 29.539 29.700 -0.110 0.000 0.742 56 E HN 0.628 nan 8.360 nan 0.000 0.466 57 V N -2.728 117.041 119.914 -0.241 0.000 3.455 57 V HA 0.146 3.909 4.120 -0.595 0.000 0.250 57 V C 1.772 177.789 176.094 -0.127 0.000 1.230 57 V CA 0.154 62.267 62.300 -0.313 0.000 1.105 57 V CB 0.059 31.392 31.823 -0.816 0.000 0.850 57 V HN 0.145 nan 8.190 nan 0.000 0.461 58 L N 1.432 122.584 121.223 -0.119 0.000 2.590 58 L HA 0.676 4.660 4.340 -0.595 0.000 0.227 58 L C 1.312 178.267 176.870 0.142 0.000 1.099 58 L CA 0.705 55.545 54.840 -0.000 0.000 0.872 58 L CB -0.158 41.754 42.059 -0.246 0.000 1.088 58 L HN 0.684 nan 8.230 nan 0.000 0.479 59 G N 1.503 110.372 108.800 0.115 0.000 2.660 59 G HA2 -0.278 3.325 3.960 -0.595 0.000 0.247 59 G HA3 -0.278 3.325 3.960 -0.595 0.000 0.247 59 G C 0.583 175.592 174.900 0.181 0.000 1.328 59 G CA 0.011 45.191 45.100 0.133 0.000 0.884 59 G HN 0.312 nan 8.290 nan 0.000 0.531 60 K N -0.851 119.615 120.400 0.111 0.000 2.189 60 K HA -0.205 3.759 4.320 -0.595 0.000 0.207 60 K C 1.311 177.945 176.600 0.056 0.000 1.046 60 K CA 2.435 58.768 56.287 0.076 0.000 0.928 60 K CB -0.227 32.298 32.500 0.042 0.000 0.720 60 K HN 0.386 nan 8.250 nan 0.000 0.458 61 D N -0.054 120.368 120.400 0.037 0.000 2.378 61 D HA -0.075 4.208 4.640 -0.595 0.000 0.222 61 D C 0.609 176.690 176.300 -0.365 0.000 0.980 61 D CA 0.853 54.754 54.000 -0.165 0.000 0.907 61 D CB -0.047 40.598 40.800 -0.258 0.000 0.899 61 D HN 0.340 nan 8.370 nan 0.000 0.527 62 F N -0.605 119.371 119.950 0.043 0.000 2.654 62 F HA 0.108 4.276 4.527 -0.598 0.000 0.303 62 F C 1.875 177.752 175.800 0.128 0.000 1.099 62 F CA -0.204 57.848 58.000 0.087 0.000 1.270 62 F CB 0.354 39.382 39.000 0.047 0.000 1.024 62 F HN -0.233 nan 8.300 nan 0.000 0.548 63 V N 0.378 120.401 119.914 0.182 0.000 2.295 63 V HA -0.280 3.483 4.120 -0.595 0.000 0.246 63 V C 2.324 178.481 176.094 0.105 0.000 1.049 63 V CA 1.861 64.236 62.300 0.125 0.000 1.024 63 V CB -0.371 31.494 31.823 0.070 0.000 0.648 63 V HN 0.278 nan 8.190 nan 0.000 0.447 64 K N -0.716 119.737 120.400 0.087 0.000 2.057 64 K HA -0.184 3.779 4.320 -0.595 0.000 0.207 64 K C 2.125 178.778 176.600 0.088 0.000 1.049 64 K CA 1.794 58.119 56.287 0.063 0.000 0.931 64 K CB -0.381 32.143 32.500 0.039 0.000 0.714 64 K HN 0.461 nan 8.250 nan 0.000 0.440 65 F N 2.867 122.836 119.950 0.033 0.000 2.134 65 F HA -0.235 3.930 4.527 -0.602 0.000 0.299 65 F C 1.691 177.526 175.800 0.058 0.000 1.097 65 F CA 1.637 59.673 58.000 0.060 0.000 1.264 65 F CB -0.151 38.937 39.000 0.147 0.000 1.001 65 F HN -0.006 nan 8.300 nan 0.000 0.479 66 D N 0.537 120.982 120.400 0.075 0.000 2.084 66 D HA -0.164 4.119 4.640 -0.595 0.000 0.194 66 D C 2.227 178.461 176.300 -0.110 0.000 0.990 66 D CA 1.511 55.485 54.000 -0.043 0.000 0.826 66 D CB -0.323 40.528 40.800 0.085 0.000 0.971 66 D HN 0.315 nan 8.370 nan 0.000 0.453 67 K N 0.252 120.624 120.400 -0.046 0.000 2.063 67 K HA -0.186 3.777 4.320 -0.595 0.000 0.208 67 K C 1.759 178.317 176.600 -0.070 0.000 1.048 67 K CA 1.445 57.708 56.287 -0.040 0.000 0.928 67 K CB -0.127 32.366 32.500 -0.012 0.000 0.713 67 K HN 0.104 nan 8.250 nan 0.000 0.442 68 D N 0.570 120.899 120.400 -0.119 0.000 2.117 68 D HA -0.147 4.136 4.640 -0.595 0.000 0.197 68 D C 1.747 177.944 176.300 -0.172 0.000 0.987 68 D CA 0.906 54.828 54.000 -0.131 0.000 0.829 68 D CB 0.163 40.876 40.800 -0.144 0.000 0.961 68 D HN -0.037 nan 8.370 nan 0.000 0.460 69 I N 0.864 121.242 120.570 -0.320 0.000 2.142 69 I HA -0.200 3.613 4.170 -0.595 0.000 0.240 69 I C 2.413 178.515 176.117 -0.026 0.000 1.078 69 I CA 1.325 62.454 61.300 -0.285 0.000 1.343 69 I CB -1.068 36.665 38.000 -0.445 0.000 1.046 69 I HN 0.176 nan 8.210 nan 0.000 0.405 70 R N 0.322 120.837 120.500 0.024 0.000 2.120 70 R HA -0.124 3.859 4.340 -0.595 0.000 0.234 70 R C 2.203 178.573 176.300 0.117 0.000 1.123 70 R CA 0.928 57.121 56.100 0.155 0.000 0.975 70 R CB -0.348 29.974 30.300 0.038 0.000 0.866 70 R HN 0.390 nan 8.270 nan 0.000 0.446 71 R N 0.203 120.739 120.500 0.061 0.000 2.316 71 R HA -0.032 3.951 4.340 -0.595 0.000 0.202 71 R C 1.190 177.556 176.300 0.111 0.000 1.029 71 R CA 0.649 56.792 56.100 0.073 0.000 1.018 71 R CB -0.091 30.230 30.300 0.034 0.000 0.888 71 R HN 0.112 nan 8.270 nan 0.000 0.471 72 N N -0.166 118.614 118.700 0.134 0.000 2.236 72 N HA -0.018 4.365 4.740 -0.595 0.000 0.196 72 N C -1.072 174.587 175.510 0.248 0.000 1.114 72 N CA -0.113 53.013 53.050 0.127 0.000 0.859 72 N CB 0.446 38.952 38.487 0.031 0.000 0.982 72 N HN 0.126 nan 8.380 nan 0.000 0.493 73 Y N -3.134 117.205 120.300 0.066 0.000 2.705 73 Y HA 0.519 4.715 4.550 -0.590 0.000 0.332 73 Y C -1.936 174.104 175.900 0.233 0.000 1.221 73 Y CA -2.134 56.039 58.100 0.121 0.000 1.059 73 Y CB 0.342 38.834 38.460 0.054 0.000 1.298 73 Y HN -0.079 nan 8.280 nan 0.000 0.459 74 W N 5.102 126.229 121.300 -0.289 0.000 2.466 74 W HA 0.351 4.652 4.660 -0.598 0.000 0.303 74 W C -2.454 173.856 176.519 -0.348 0.000 0.999 74 W CA -2.192 54.950 57.345 -0.338 0.000 1.437 74 W CB 2.139 31.523 29.460 -0.128 0.000 1.274 74 W HN 0.510 nan 8.180 nan 0.000 0.417 75 P HA -0.226 nan 4.420 nan 0.000 0.216 75 P C 1.163 178.389 177.300 -0.123 0.000 1.153 75 P CA 1.960 64.872 63.100 -0.312 0.000 0.858 75 P CB 0.419 31.853 31.700 -0.443 0.000 0.789 76 D N -0.835 119.409 120.400 -0.261 0.000 2.182 76 D HA -0.129 4.154 4.640 -0.595 0.000 0.201 76 D C 1.975 178.337 176.300 0.104 0.000 0.986 76 D CA 1.560 55.513 54.000 -0.080 0.000 0.847 76 D CB -0.783 39.989 40.800 -0.047 0.000 0.942 76 D HN 0.110 nan 8.370 nan 0.000 0.467 77 A N 0.767 123.729 122.820 0.237 0.000 1.930 77 A HA -0.119 3.844 4.320 -0.595 0.000 0.217 77 A C 2.125 179.818 177.584 0.183 0.000 1.175 77 A CA 0.700 52.873 52.037 0.226 0.000 0.627 77 A CB -0.337 18.822 19.000 0.264 0.000 0.815 77 A HN 0.105 nan 8.150 nan 0.000 0.443 78 I N -0.163 120.542 120.570 0.225 0.000 2.252 78 I HA -0.175 3.639 4.170 -0.595 0.000 0.245 78 I C 2.520 178.780 176.117 0.239 0.000 1.102 78 I CA 1.309 62.766 61.300 0.262 0.000 1.385 78 I CB -1.368 36.874 38.000 0.404 0.000 1.064 78 I HN 0.355 nan 8.210 nan 0.000 0.414 79 R N 0.850 121.474 120.500 0.206 0.000 2.081 79 R HA -0.116 3.867 4.340 -0.595 0.000 0.235 79 R C 2.382 178.734 176.300 0.085 0.000 1.131 79 R CA 1.584 57.755 56.100 0.119 0.000 0.960 79 R CB -0.436 29.845 30.300 -0.032 0.000 0.856 79 R HN 0.357 nan 8.270 nan 0.000 0.436 80 A N 1.066 123.933 122.820 0.078 0.000 1.933 80 A HA -0.220 3.743 4.320 -0.595 0.000 0.218 80 A C 2.042 179.666 177.584 0.067 0.000 1.175 80 A CA 1.248 53.324 52.037 0.064 0.000 0.628 80 A CB -0.363 18.677 19.000 0.067 0.000 0.814 80 A HN 0.341 nan 8.150 nan 0.000 0.444 81 Q N -0.668 119.182 119.800 0.084 0.000 2.124 81 Q HA -0.094 3.889 4.340 -0.595 0.000 0.202 81 Q C 1.989 178.027 176.000 0.063 0.000 0.977 81 Q CA 1.484 57.331 55.803 0.072 0.000 0.850 81 Q CB -0.280 28.508 28.738 0.084 0.000 0.901 81 Q HN 0.763 nan 8.270 nan 0.000 0.429 82 I N 0.341 120.960 120.570 0.081 0.000 2.252 82 I HA -0.245 3.568 4.170 -0.595 0.000 0.245 82 I C 2.335 178.486 176.117 0.056 0.000 1.102 82 I CA 0.882 62.225 61.300 0.071 0.000 1.385 82 I CB -0.328 37.735 38.000 0.106 0.000 1.064 82 I HN 0.140 nan 8.210 nan 0.000 0.414 83 A N 0.622 123.475 122.820 0.054 0.000 1.972 83 A HA -0.065 3.899 4.320 -0.595 0.000 0.219 83 A C 2.393 179.998 177.584 0.035 0.000 1.169 83 A CA 1.666 53.727 52.037 0.041 0.000 0.635 83 A CB -0.596 18.424 19.000 0.034 0.000 0.810 83 A HN 0.429 nan 8.150 nan 0.000 0.446 84 A N -0.765 122.077 122.820 0.036 0.000 2.208 84 A HA 0.398 4.361 4.320 -0.595 0.000 0.209 84 A C 0.905 178.505 177.584 0.026 0.000 1.161 84 A CA -0.224 51.831 52.037 0.030 0.000 0.782 84 A CB -0.359 18.659 19.000 0.030 0.000 0.816 84 A HN 0.433 nan 8.150 nan 0.000 0.477 85 L N 1.718 122.957 121.223 0.027 0.000 2.485 85 L HA 0.093 4.076 4.340 -0.595 0.000 0.275 85 L C 1.215 178.098 176.870 0.023 0.000 1.207 85 L CA -0.266 54.586 54.840 0.020 0.000 0.855 85 L CB 0.622 42.691 42.059 0.016 0.000 1.114 85 L HN 0.479 nan 8.230 nan 0.000 0.485 86 S N 2.524 118.236 115.700 0.020 0.000 2.589 86 S HA 0.160 4.273 4.470 -0.595 0.000 0.265 86 S C -1.762 172.856 174.600 0.031 0.000 1.342 86 S CA -1.081 57.134 58.200 0.024 0.000 1.005 86 S CB 0.833 64.047 63.200 0.023 0.000 0.909 86 S HN 0.433 nan 8.310 nan 0.000 0.555 87 P HA -0.124 nan 4.420 nan 0.000 0.216 87 P C 1.474 178.811 177.300 0.061 0.000 1.153 87 P CA 1.477 64.604 63.100 0.045 0.000 0.858 87 P CB 0.020 31.743 31.700 0.038 0.000 0.789 88 E N -0.206 120.028 120.200 0.057 0.000 2.051 88 E HA -0.190 3.803 4.350 -0.595 0.000 0.192 88 E C 1.646 178.278 176.600 0.053 0.000 0.991 88 E CA 1.606 58.048 56.400 0.070 0.000 0.799 88 E CB -0.834 28.903 29.700 0.062 0.000 0.748 88 E HN 0.125 nan 8.360 nan 0.000 0.449 89 D N -0.388 120.025 120.400 0.022 0.000 2.144 89 D HA -0.158 4.125 4.640 -0.595 0.000 0.199 89 D C 1.838 178.122 176.300 -0.027 0.000 0.984 89 D CA 1.106 55.093 54.000 -0.021 0.000 0.834 89 D CB -0.300 40.485 40.800 -0.026 0.000 0.955 89 D HN 0.240 nan 8.370 nan 0.000 0.465 90 M N 0.784 120.395 119.600 0.019 0.000 2.117 90 M HA -0.093 4.030 4.480 -0.595 0.000 0.262 90 M C 1.998 178.350 176.300 0.086 0.000 1.065 90 M CA 1.246 56.572 55.300 0.043 0.000 1.114 90 M CB -0.489 32.148 32.600 0.063 0.000 1.361 90 M HN -0.242 nan 8.290 nan 0.000 0.408 91 S N 0.481 116.259 115.700 0.130 0.000 2.402 91 S HA -0.151 3.962 4.470 -0.595 0.000 0.233 91 S C 1.831 176.540 174.600 0.181 0.000 1.030 91 S CA 1.608 59.960 58.200 0.254 0.000 1.003 91 S CB -0.690 62.676 63.200 0.276 0.000 0.813 91 S HN 0.584 nan 8.310 nan 0.000 0.477 92 I N 0.974 121.527 120.570 -0.029 0.000 2.113 92 I HA -0.192 3.621 4.170 -0.595 0.000 0.238 92 I C 2.066 178.052 176.117 -0.219 0.000 1.070 92 I CA 1.278 62.357 61.300 -0.368 0.000 1.332 92 I CB -0.409 37.200 38.000 -0.651 0.000 1.044 92 I HN 0.243 nan 8.210 nan 0.000 0.402 93 L N -0.048 121.091 121.223 -0.140 0.000 2.093 93 L HA -0.207 3.776 4.340 -0.595 0.000 0.208 93 L C 2.610 179.517 176.870 0.062 0.000 1.085 93 L CA 1.066 55.862 54.840 -0.073 0.000 0.755 93 L CB -0.512 41.511 42.059 -0.061 0.000 0.904 93 L HN 0.299 nan 8.230 nan 0.000 0.435 94 Q N 0.424 120.302 119.800 0.129 0.000 2.083 94 Q HA -0.083 3.900 4.340 -0.595 0.000 0.198 94 Q C 2.131 178.255 176.000 0.206 0.000 0.969 94 Q CA 1.804 57.748 55.803 0.234 0.000 0.838 94 Q CB -0.432 28.504 28.738 0.331 0.000 0.900 94 Q HN 0.355 nan 8.270 nan 0.000 0.436 95 G N -0.661 108.187 108.800 0.081 0.000 2.421 95 G HA2 -0.316 3.287 3.960 -0.595 0.000 0.216 95 G HA3 -0.316 3.287 3.960 -0.595 0.000 0.216 95 G C 1.273 176.069 174.900 -0.174 0.000 1.171 95 G CA 0.910 45.766 45.100 -0.407 0.000 0.775 95 G HN 0.470 nan 8.290 nan 0.000 0.543 96 Y N 2.036 122.271 120.300 -0.110 0.000 2.165 96 Y HA -0.038 4.155 4.550 -0.594 0.000 0.286 96 Y C 2.952 178.732 175.900 -0.199 0.000 1.155 96 Y CA 1.315 59.329 58.100 -0.143 0.000 1.164 96 Y CB -0.434 37.936 38.460 -0.150 0.000 0.978 96 Y HN 0.258 nan 8.280 nan 0.000 0.513 97 A N 0.074 122.991 122.820 0.162 0.000 1.858 97 A HA -0.201 3.762 4.320 -0.595 0.000 0.216 97 A C 2.019 179.611 177.584 0.014 0.000 1.190 97 A CA 1.988 54.111 52.037 0.143 0.000 0.617 97 A CB -0.969 18.160 19.000 0.215 0.000 0.827 97 A HN 0.500 nan 8.150 nan 0.000 0.443 98 D N -0.245 120.157 120.400 0.003 0.000 2.133 98 D HA -0.129 4.154 4.640 -0.595 0.000 0.195 98 D C 2.045 178.103 176.300 -0.404 0.000 0.997 98 D CA 1.622 55.608 54.000 -0.022 0.000 0.840 98 D CB -0.830 40.093 40.800 0.206 0.000 0.947 98 D HN 0.455 nan 8.370 nan 0.000 0.452 99 G N 0.470 108.793 108.800 -0.795 0.000 2.418 99 G HA2 -0.245 3.358 3.960 -0.595 0.000 0.217 99 G HA3 -0.245 3.358 3.960 -0.595 0.000 0.217 99 G C 1.673 176.292 174.900 -0.468 0.000 1.158 99 G CA 0.575 44.982 45.100 -1.154 0.000 0.771 99 G HN 0.209 nan 8.290 nan 0.000 0.545 100 M N 0.607 119.975 119.600 -0.385 0.000 2.159 100 M HA -0.048 4.075 4.480 -0.595 0.000 0.263 100 M C 2.240 178.456 176.300 -0.140 0.000 1.063 100 M CA 0.963 56.069 55.300 -0.323 0.000 1.110 100 M CB -0.291 31.983 32.600 -0.543 0.000 1.374 100 M HN 0.133 nan 8.290 nan 0.000 0.411 101 N N 0.784 119.436 118.700 -0.080 0.000 2.270 101 N HA -0.035 4.348 4.740 -0.595 0.000 0.181 101 N C 1.706 177.241 175.510 0.043 0.000 1.016 101 N CA 1.453 54.522 53.050 0.031 0.000 0.870 101 N CB -0.419 38.120 38.487 0.087 0.000 0.979 101 N HN 0.309 nan 8.380 nan 0.000 0.431 102 A N 0.843 123.690 122.820 0.045 0.000 1.877 102 A HA -0.160 3.803 4.320 -0.595 0.000 0.216 102 A C 2.091 179.789 177.584 0.191 0.000 1.186 102 A CA 1.039 53.187 52.037 0.184 0.000 0.620 102 A CB -1.070 18.121 19.000 0.320 0.000 0.822 102 A HN 0.546 nan 8.150 nan 0.000 0.443 103 W N 0.403 121.654 121.300 -0.083 0.000 2.381 103 W HA -0.129 4.174 4.660 -0.594 0.000 0.301 103 W C 1.795 178.228 176.519 -0.143 0.000 1.205 103 W CA 1.486 58.685 57.345 -0.243 0.000 1.285 103 W CB -0.158 28.973 29.460 -0.549 0.000 1.133 103 W HN 0.324 nan 8.180 nan 0.000 0.521 104 I N 0.733 121.249 120.570 -0.089 0.000 2.264 104 I HA -0.330 3.483 4.170 -0.595 0.000 0.248 104 I C 2.040 178.040 176.117 -0.196 0.000 1.111 104 I CA 1.525 62.743 61.300 -0.135 0.000 1.382 104 I CB -0.596 37.408 38.000 0.007 0.000 1.060 104 I HN -0.156 nan 8.210 nan 0.000 0.418 105 D N 1.028 121.347 120.400 -0.136 0.000 2.117 105 D HA -0.154 4.129 4.640 -0.595 0.000 0.198 105 D C 2.180 178.358 176.300 -0.203 0.000 0.982 105 D CA 1.235 55.167 54.000 -0.114 0.000 0.828 105 D CB -0.103 40.679 40.800 -0.031 0.000 0.967 105 D HN 0.298 nan 8.370 nan 0.000 0.464 106 K N 0.327 120.532 120.400 -0.324 0.000 2.147 106 K HA -0.062 3.902 4.320 -0.595 0.000 0.205 106 K C 2.156 178.446 176.600 -0.518 0.000 1.049 106 K CA 0.450 56.472 56.287 -0.441 0.000 0.936 106 K CB 0.065 32.173 32.500 -0.653 0.000 0.722 106 K HN -0.009 nan 8.250 nan 0.000 0.446 107 V N 2.154 121.692 119.914 -0.626 0.000 2.307 107 V HA -0.208 3.555 4.120 -0.595 0.000 0.245 107 V C 1.445 177.371 176.094 -0.280 0.000 1.045 107 V CA 1.590 63.610 62.300 -0.467 0.000 1.024 107 V CB -0.387 31.183 31.823 -0.421 0.000 0.651 107 V HN 0.347 nan 8.190 nan 0.000 0.449 108 N N -0.387 118.171 118.700 -0.237 0.000 2.461 108 N HA -0.036 4.347 4.740 -0.595 0.000 0.188 108 N C 1.530 176.963 175.510 -0.127 0.000 1.134 108 N CA 0.858 53.809 53.050 -0.165 0.000 0.878 108 N CB 0.351 38.757 38.487 -0.135 0.000 0.972 108 N HN 0.441 nan 8.380 nan 0.000 0.456 109 T N -0.016 114.451 114.554 -0.145 0.000 3.039 109 T HA 0.142 4.135 4.350 -0.595 0.000 0.250 109 T C 0.571 175.211 174.700 -0.100 0.000 1.052 109 T CA 0.352 62.388 62.100 -0.107 0.000 1.125 109 T CB 0.332 69.135 68.868 -0.108 0.000 0.908 109 T HN 0.212 nan 8.240 nan 0.000 0.473 110 N N 1.496 120.118 118.700 -0.129 0.000 2.679 110 N HA 0.170 4.553 4.740 -0.595 0.000 0.302 110 N C -2.351 173.101 175.510 -0.098 0.000 1.941 110 N CA -0.928 52.062 53.050 -0.100 0.000 0.875 110 N CB 1.502 39.928 38.487 -0.102 0.000 1.278 110 N HN 0.269 nan 8.380 nan 0.000 0.490 111 P HA -0.133 nan 4.420 nan 0.000 0.220 111 P C 0.654 177.929 177.300 -0.042 0.000 1.148 111 P CA 1.333 64.387 63.100 -0.077 0.000 0.803 111 P CB 0.404 32.059 31.700 -0.075 0.000 0.782 112 E N 0.178 120.358 120.200 -0.033 0.000 2.331 112 E HA -0.122 3.871 4.350 -0.595 0.000 0.199 112 E C 1.695 178.290 176.600 -0.009 0.000 1.008 112 E CA 1.920 58.310 56.400 -0.017 0.000 0.843 112 E CB -1.410 28.281 29.700 -0.014 0.000 0.761 112 E HN 0.450 nan 8.360 nan 0.000 0.507 113 T N -3.488 111.058 114.554 -0.012 0.000 2.966 113 T HA 0.254 4.247 4.350 -0.595 0.000 0.254 113 T C 1.436 176.147 174.700 0.019 0.000 0.961 113 T CA -0.293 61.810 62.100 0.005 0.000 0.915 113 T CB -0.176 68.696 68.868 0.007 0.000 1.186 113 T HN 0.117 nan 8.240 nan 0.000 0.505 114 L N 0.182 121.400 121.223 -0.008 0.000 2.609 114 L HA 0.510 4.493 4.340 -0.595 0.000 0.230 114 L C 0.365 177.253 176.870 0.030 0.000 1.087 114 L CA -0.320 54.527 54.840 0.011 0.000 0.874 114 L CB 0.284 42.270 42.059 -0.121 0.000 1.114 114 L HN 0.203 nan 8.230 nan 0.000 0.488 115 L N 3.154 124.378 121.223 0.001 0.000 2.456 115 L HA 0.273 4.256 4.340 -0.595 0.000 0.277 115 L C -2.087 174.855 176.870 0.120 0.000 1.124 115 L CA -1.458 53.398 54.840 0.028 0.000 0.880 115 L CB -0.102 41.947 42.059 -0.016 0.000 1.192 115 L HN -0.201 nan 8.230 nan 0.000 0.463 116 P HA -0.057 nan 4.420 nan 0.000 0.261 116 P C 0.358 177.714 177.300 0.093 0.000 1.173 116 P CA 0.172 63.378 63.100 0.177 0.000 0.760 116 P CB 0.468 32.324 31.700 0.260 0.000 0.783 117 K N 3.019 123.418 120.400 -0.002 0.000 2.127 117 K HA -0.305 3.658 4.320 -0.595 0.000 0.208 117 K C 1.421 177.945 176.600 -0.126 0.000 1.047 117 K CA 1.802 58.063 56.287 -0.043 0.000 0.927 117 K CB -0.020 32.450 32.500 -0.049 0.000 0.716 117 K HN 0.368 nan 8.250 nan 0.000 0.450 118 Q N -0.372 119.222 119.800 -0.343 0.000 2.181 118 Q HA -0.133 3.850 4.340 -0.595 0.000 0.205 118 Q C 1.761 177.484 176.000 -0.460 0.000 0.980 118 Q CA 1.796 57.208 55.803 -0.653 0.000 0.862 118 Q CB -0.231 27.406 28.738 -1.836 0.000 0.905 118 Q HN 0.296 nan 8.270 nan 0.000 0.429 119 F N 0.488 120.271 119.950 -0.278 0.000 2.171 119 F HA -0.153 4.017 4.527 -0.594 0.000 0.300 119 F C 1.704 177.457 175.800 -0.079 0.000 1.090 119 F CA 1.232 59.107 58.000 -0.209 0.000 1.293 119 F CB -0.425 38.432 39.000 -0.239 0.000 1.013 119 F HN 0.162 nan 8.300 nan 0.000 0.486 120 N N -0.875 117.895 118.700 0.116 0.000 2.106 120 N HA -0.150 4.233 4.740 -0.595 0.000 0.188 120 N C 1.662 177.211 175.510 0.065 0.000 1.029 120 N CA 1.776 54.872 53.050 0.077 0.000 0.848 120 N CB -0.279 38.230 38.487 0.036 0.000 1.007 120 N HN 0.140 nan 8.380 nan 0.000 0.423 121 T N 0.379 114.945 114.554 0.020 0.000 2.708 121 T HA -0.104 3.890 4.350 -0.595 0.000 0.266 121 T C 1.225 175.893 174.700 -0.053 0.000 1.037 121 T CA 1.169 63.232 62.100 -0.063 0.000 1.146 121 T CB -0.395 68.379 68.868 -0.157 0.000 0.865 121 T HN 0.172 nan 8.240 nan 0.000 0.435 122 F N 1.037 121.029 119.950 0.071 0.000 2.811 122 F HA 0.365 4.536 4.527 -0.593 0.000 0.301 122 F C 1.824 177.840 175.800 0.360 0.000 1.151 122 F CA -0.016 58.128 58.000 0.239 0.000 1.412 122 F CB -0.466 38.792 39.000 0.430 0.000 1.113 122 F HN 0.325 nan 8.300 nan 0.000 0.579 123 G N 0.888 109.934 108.800 0.410 0.000 2.212 123 G HA2 -0.274 3.329 3.960 -0.595 0.000 0.255 123 G HA3 -0.274 3.329 3.960 -0.595 0.000 0.255 123 G C -0.178 175.010 174.900 0.479 0.000 1.062 123 G CA 0.306 45.610 45.100 0.340 0.000 0.815 123 G HN 0.448 nan 8.290 nan 0.000 0.497 124 F N -2.013 118.093 119.950 0.260 0.000 2.831 124 F HA 0.878 5.047 4.527 -0.596 0.000 0.318 124 F C -0.259 175.704 175.800 0.272 0.000 1.174 124 F CA -0.896 57.241 58.000 0.229 0.000 0.918 124 F CB 0.801 39.932 39.000 0.217 0.000 1.364 124 F HN 0.616 nan 8.300 nan 0.000 0.475 125 T N -0.727 113.862 114.554 0.060 0.000 2.916 125 T HA 0.767 4.760 4.350 -0.595 0.000 0.292 125 T C -3.156 171.370 174.700 -0.289 0.000 1.055 125 T CA -2.077 59.846 62.100 -0.295 0.000 1.009 125 T CB 2.094 70.861 68.868 -0.168 0.000 1.118 125 T HN 0.681 nan 8.240 nan 0.000 0.497 126 P HA 0.424 nan 4.420 nan 0.000 0.278 126 P C -0.905 176.359 177.300 -0.060 0.000 1.238 126 P CA -0.566 62.360 63.100 -0.290 0.000 0.794 126 P CB 1.020 32.434 31.700 -0.477 0.000 0.955 127 K N 0.700 121.139 120.400 0.064 0.000 2.346 127 K HA 0.430 4.393 4.320 -0.595 0.000 0.238 127 K C 0.353 177.041 176.600 0.147 0.000 1.039 127 K CA -1.046 55.279 56.287 0.063 0.000 0.861 127 K CB 1.850 34.369 32.500 0.033 0.000 1.278 127 K HN 0.345 nan 8.250 nan 0.000 0.460 128 R N 0.616 121.198 120.500 0.137 0.000 2.734 128 R HA 0.036 4.019 4.340 -0.595 0.000 0.266 128 R C -1.110 175.342 176.300 0.253 0.000 1.044 128 R CA 0.251 56.487 56.100 0.227 0.000 1.128 128 R CB 0.402 30.787 30.300 0.141 0.000 1.010 128 R HN 0.405 nan 8.270 nan 0.000 0.461 129 W N 2.099 123.434 121.300 0.059 0.000 2.627 129 W HA 0.295 4.595 4.660 -0.599 0.000 0.339 129 W C -0.275 176.295 176.519 0.085 0.000 1.058 129 W CA -0.608 56.781 57.345 0.073 0.000 1.223 129 W CB 1.216 30.719 29.460 0.073 0.000 1.389 129 W HN 0.594 nan 8.180 nan 0.000 0.541 130 E N 1.708 122.081 120.200 0.287 0.000 2.281 130 E HA 0.529 4.522 4.350 -0.595 0.000 0.262 130 E C -2.233 174.511 176.600 0.240 0.000 0.933 130 E CA -1.995 54.544 56.400 0.231 0.000 0.809 130 E CB 2.393 32.200 29.700 0.177 0.000 1.242 130 E HN -0.034 nan 8.360 nan 0.000 0.418 131 P HA -0.187 nan 4.420 nan 0.000 0.217 131 P C 0.897 178.287 177.300 0.150 0.000 1.151 131 P CA 1.112 64.301 63.100 0.148 0.000 0.849 131 P CB -0.068 31.710 31.700 0.129 0.000 0.787 132 F N 1.247 121.227 119.950 0.050 0.000 2.065 132 F HA -0.249 3.924 4.527 -0.590 0.000 0.298 132 F C 1.764 177.584 175.800 0.034 0.000 1.112 132 F CA 1.841 59.863 58.000 0.036 0.000 1.212 132 F CB -0.925 38.089 39.000 0.023 0.000 0.975 132 F HN -0.130 nan 8.300 nan 0.000 0.476 133 D N 0.257 120.670 120.400 0.022 0.000 2.116 133 D HA -0.189 4.094 4.640 -0.595 0.000 0.193 133 D C 2.535 178.831 176.300 -0.006 0.000 0.998 133 D CA 2.035 55.974 54.000 -0.101 0.000 0.836 133 D CB -0.769 39.996 40.800 -0.057 0.000 0.951 133 D HN 0.302 nan 8.370 nan 0.000 0.449 134 V N 1.730 121.714 119.914 0.117 0.000 2.295 134 V HA -0.232 3.531 4.120 -0.595 0.000 0.246 134 V C 2.650 178.652 176.094 -0.152 0.000 1.049 134 V CA 1.802 64.084 62.300 -0.031 0.000 1.024 134 V CB -0.918 30.792 31.823 -0.189 0.000 0.648 134 V HN 0.183 nan 8.190 nan 0.000 0.447 135 A N -0.518 122.214 122.820 -0.148 0.000 1.908 135 A HA -0.237 3.726 4.320 -0.595 0.000 0.218 135 A C 2.188 179.693 177.584 -0.131 0.000 1.181 135 A CA 2.099 54.057 52.037 -0.131 0.000 0.627 135 A CB -0.492 18.452 19.000 -0.093 0.000 0.818 135 A HN 0.409 nan 8.150 nan 0.000 0.445 136 M N -0.392 119.031 119.600 -0.295 0.000 2.394 136 M HA -0.005 4.118 4.480 -0.595 0.000 0.264 136 M C 1.858 178.022 176.300 -0.227 0.000 1.073 136 M CA 0.685 55.773 55.300 -0.354 0.000 1.111 136 M CB -1.005 31.222 32.600 -0.622 0.000 1.401 136 M HN 0.317 nan 8.290 nan 0.000 0.448 137 I N -0.679 119.814 120.570 -0.128 0.000 2.179 137 I HA -0.300 3.513 4.170 -0.595 0.000 0.242 137 I C 2.401 178.476 176.117 -0.070 0.000 1.088 137 I CA 1.526 62.784 61.300 -0.070 0.000 1.357 137 I CB -1.384 36.620 38.000 0.008 0.000 1.051 137 I HN 0.187 nan 8.210 nan 0.000 0.409 138 F N 1.541 121.392 119.950 -0.164 0.000 2.084 138 F HA -0.157 4.022 4.527 -0.580 0.000 0.296 138 F C 2.464 178.174 175.800 -0.151 0.000 1.111 138 F CA 1.471 59.389 58.000 -0.138 0.000 1.224 138 F CB -0.431 38.493 39.000 -0.125 0.000 0.991 138 F HN -0.198 nan 8.300 nan 0.000 0.471 139 V N 0.707 120.578 119.914 -0.070 0.000 2.255 139 V HA -0.271 3.492 4.120 -0.595 0.000 0.247 139 V C 2.751 178.650 176.094 -0.324 0.000 1.051 139 V CA 2.104 64.296 62.300 -0.179 0.000 1.018 139 V CB -1.757 30.029 31.823 -0.062 0.000 0.641 139 V HN 0.561 nan 8.190 nan 0.000 0.445 140 G N -0.521 108.079 108.800 -0.333 0.000 2.471 140 G HA2 -0.191 3.412 3.960 -0.595 0.000 0.219 140 G HA3 -0.191 3.412 3.960 -0.595 0.000 0.219 140 G C 1.624 176.288 174.900 -0.392 0.000 1.125 140 G CA 1.624 46.502 45.100 -0.371 0.000 0.775 140 G HN 0.611 nan 8.290 nan 0.000 0.548 141 T N -1.979 112.309 114.554 -0.443 0.000 3.031 141 T HA 0.125 4.118 4.350 -0.595 0.000 0.236 141 T C 2.240 176.419 174.700 -0.868 0.000 1.005 141 T CA 0.941 62.670 62.100 -0.618 0.000 1.230 141 T CB -0.298 68.302 68.868 -0.447 0.000 0.913 141 T HN -0.026 nan 8.240 nan 0.000 0.419 142 M N 2.564 121.743 119.600 -0.701 0.000 2.080 142 M HA 0.182 4.305 4.480 -0.595 0.000 0.260 142 M C 2.243 178.285 176.300 -0.429 0.000 1.068 142 M CA 1.756 56.728 55.300 -0.547 0.000 1.109 142 M CB -1.019 31.080 32.600 -0.834 0.000 1.342 142 M HN 0.508 nan 8.290 nan 0.000 0.405 143 A N -0.682 121.848 122.820 -0.483 0.000 1.859 143 A HA 0.027 3.990 4.320 -0.595 0.000 0.212 143 A C 1.844 179.313 177.584 -0.192 0.000 1.238 143 A CA 1.120 53.000 52.037 -0.261 0.000 0.613 143 A CB -0.742 18.137 19.000 -0.202 0.000 0.904 143 A HN 0.535 nan 8.150 nan 0.000 0.457 144 N N -0.399 118.167 118.700 -0.223 0.000 2.520 144 N HA -0.050 4.334 4.740 -0.595 0.000 0.185 144 N C 1.451 176.857 175.510 -0.173 0.000 1.068 144 N CA 0.659 53.610 53.050 -0.165 0.000 0.911 144 N CB -0.051 38.322 38.487 -0.189 0.000 0.961 144 N HN 0.312 nan 8.380 nan 0.000 0.446 145 R N -0.983 119.355 120.500 -0.269 0.000 2.302 145 R HA 0.227 4.210 4.340 -0.595 0.000 0.187 145 R C 0.983 177.255 176.300 -0.046 0.000 0.904 145 R CA 0.295 56.246 56.100 -0.248 0.000 1.105 145 R CB -0.310 29.702 30.300 -0.480 0.000 1.239 145 R HN 0.095 nan 8.270 nan 0.000 0.620 146 F N 0.101 119.997 119.950 -0.091 0.000 2.776 146 F HA 0.294 4.808 4.527 -0.021 0.000 0.300 146 F C 1.461 177.222 175.800 -0.064 0.000 1.116 146 F CA -0.007 57.949 58.000 -0.074 0.000 1.375 146 F CB 0.051 39.000 39.000 -0.085 0.000 1.109 146 F HN -0.149 nan 8.300 nan 0.000 0.585 147 S N -0.969 114.780 115.700 0.082 0.000 2.843 147 S HA 0.127 4.240 4.470 -0.595 0.000 0.249 147 S C -0.221 174.390 174.600 0.019 0.000 1.047 147 S CA -0.226 57.999 58.200 0.043 0.000 1.042 147 S CB -0.348 62.866 63.200 0.023 0.000 0.936 147 S HN 0.131 nan 8.310 nan 0.000 0.531 148 D N 1.183 121.593 120.400 0.018 0.000 2.963 148 D HA 0.354 4.637 4.640 -0.595 0.000 0.361 148 D C -0.919 175.389 176.300 0.012 0.000 1.317 148 D CA -0.012 53.992 54.000 0.006 0.000 0.832 148 D CB 0.531 41.324 40.800 -0.012 0.000 1.135 148 D HN 0.084 nan 8.370 nan 0.000 0.476 149 S N 0.145 115.853 115.700 0.014 0.000 2.437 149 S HA 0.708 4.821 4.470 -0.595 0.000 0.305 149 S C -0.390 174.210 174.600 0.001 0.000 1.109 149 S CA -0.538 57.668 58.200 0.009 0.000 1.099 149 S CB 1.840 65.045 63.200 0.008 0.000 1.004 149 S HN 0.235 nan 8.310 nan 0.000 0.475 150 T N 0.865 115.420 114.554 0.002 0.000 2.957 150 T HA 0.475 4.468 4.350 -0.595 0.000 0.336 150 T C -0.622 174.079 174.700 0.003 0.000 1.462 150 T CA -0.500 61.601 62.100 0.001 0.000 1.073 150 T CB 1.123 69.993 68.868 0.005 0.000 1.319 150 T HN 0.538 nan 8.240 nan 0.000 0.485 151 S N 2.009 117.712 115.700 0.005 0.000 3.073 151 S HA 0.281 4.395 4.470 -0.595 0.000 0.252 151 S C 0.840 175.454 174.600 0.024 0.000 0.953 151 S CA -0.408 57.798 58.200 0.010 0.000 1.105 151 S CB 0.066 63.268 63.200 0.003 0.000 1.070 151 S HN 0.741 nan 8.310 nan 0.000 0.574 152 E N 1.441 121.655 120.200 0.023 0.000 2.171 152 E HA -0.107 3.886 4.350 -0.595 0.000 0.197 152 E C 1.314 177.927 176.600 0.022 0.000 0.997 152 E CA 1.682 58.101 56.400 0.030 0.000 0.810 152 E CB -0.345 29.367 29.700 0.021 0.000 0.738 152 E HN 0.673 nan 8.360 nan 0.000 0.467 153 I N 1.282 121.861 120.570 0.014 0.000 2.252 153 I HA -0.236 3.578 4.170 -0.595 0.000 0.245 153 I C 1.886 178.011 176.117 0.013 0.000 1.102 153 I CA 0.904 62.208 61.300 0.008 0.000 1.385 153 I CB -0.193 37.810 38.000 0.005 0.000 1.064 153 I HN 0.014 nan 8.210 nan 0.000 0.414 154 D N 0.923 121.336 120.400 0.022 0.000 2.117 154 D HA -0.141 4.142 4.640 -0.595 0.000 0.198 154 D C 1.854 178.187 176.300 0.056 0.000 0.982 154 D CA 1.092 55.110 54.000 0.030 0.000 0.828 154 D CB -0.425 40.390 40.800 0.025 0.000 0.967 154 D HN 0.294 nan 8.370 nan 0.000 0.464 155 N N 0.924 119.671 118.700 0.079 0.000 2.069 155 N HA -0.149 4.235 4.740 -0.595 0.000 0.191 155 N C 1.863 177.423 175.510 0.083 0.000 1.031 155 N CA 0.430 53.582 53.050 0.170 0.000 0.852 155 N CB -0.597 38.017 38.487 0.213 0.000 1.018 155 N HN 0.161 nan 8.380 nan 0.000 0.423 156 L N 0.836 122.051 121.223 -0.012 0.000 2.093 156 L HA 0.042 4.025 4.340 -0.595 0.000 0.208 156 L C 2.008 178.847 176.870 -0.053 0.000 1.085 156 L CA 1.358 56.145 54.840 -0.088 0.000 0.755 156 L CB -0.944 41.076 42.059 -0.065 0.000 0.904 156 L HN 0.146 nan 8.230 nan 0.000 0.435 157 A N -0.527 122.289 122.820 -0.007 0.000 1.877 157 A HA -0.208 3.755 4.320 -0.595 0.000 0.216 157 A C 2.237 179.834 177.584 0.022 0.000 1.186 157 A CA 1.915 53.955 52.037 0.003 0.000 0.620 157 A CB -1.036 17.971 19.000 0.012 0.000 0.822 157 A HN 0.487 nan 8.150 nan 0.000 0.443 158 L N -0.588 120.673 121.223 0.063 0.000 1.989 158 L HA -0.146 3.837 4.340 -0.595 0.000 0.211 158 L C 2.257 179.197 176.870 0.117 0.000 1.071 158 L CA 2.314 57.224 54.840 0.117 0.000 0.749 158 L CB -0.698 41.484 42.059 0.205 0.000 0.890 158 L HN 0.348 nan 8.230 nan 0.000 0.431 159 L N -0.756 120.486 121.223 0.031 0.000 2.042 159 L HA -0.197 3.786 4.340 -0.595 0.000 0.210 159 L C 2.319 179.158 176.870 -0.051 0.000 1.076 159 L CA 2.565 57.332 54.840 -0.122 0.000 0.749 159 L CB -1.294 40.413 42.059 -0.587 0.000 0.893 159 L HN 0.394 nan 8.230 nan 0.000 0.432 160 T N -0.004 114.519 114.554 -0.052 0.000 2.708 160 T HA -0.166 3.828 4.350 -0.595 0.000 0.266 160 T C 1.910 176.612 174.700 0.002 0.000 1.037 160 T CA 1.514 63.596 62.100 -0.029 0.000 1.146 160 T CB -0.591 68.259 68.868 -0.030 0.000 0.865 160 T HN 0.557 nan 8.240 nan 0.000 0.435 161 A N 1.028 123.858 122.820 0.016 0.000 1.933 161 A HA 0.001 3.964 4.320 -0.595 0.000 0.218 161 A C 2.297 179.903 177.584 0.037 0.000 1.175 161 A CA 1.224 53.273 52.037 0.019 0.000 0.628 161 A CB -0.800 18.215 19.000 0.026 0.000 0.814 161 A HN 0.487 nan 8.150 nan 0.000 0.444 162 L N -0.974 120.306 121.223 0.095 0.000 2.093 162 L HA -0.147 3.836 4.340 -0.595 0.000 0.208 162 L C 2.526 179.502 176.870 0.175 0.000 1.085 162 L CA 1.458 56.413 54.840 0.191 0.000 0.755 162 L CB -0.377 41.840 42.059 0.264 0.000 0.904 162 L HN 0.329 nan 8.230 nan 0.000 0.435 163 K N -0.438 120.021 120.400 0.099 0.000 2.148 163 K HA -0.185 3.778 4.320 -0.595 0.000 0.204 163 K C 1.742 178.369 176.600 0.044 0.000 1.050 163 K CA 1.148 57.480 56.287 0.075 0.000 0.942 163 K CB -0.124 32.393 32.500 0.029 0.000 0.724 163 K HN 0.309 nan 8.250 nan 0.000 0.446 164 D N 1.245 121.653 120.400 0.014 0.000 2.149 164 D HA -0.147 4.136 4.640 -0.595 0.000 0.201 164 D C 1.817 178.088 176.300 -0.049 0.000 0.972 164 D CA 1.026 55.018 54.000 -0.013 0.000 0.835 164 D CB 0.334 41.121 40.800 -0.021 0.000 0.966 164 D HN 0.088 nan 8.370 nan 0.000 0.476 165 K N -0.936 119.405 120.400 -0.098 0.000 2.044 165 K HA -0.134 3.829 4.320 -0.595 0.000 0.204 165 K C 1.325 177.732 176.600 -0.322 0.000 1.049 165 K CA 0.936 57.059 56.287 -0.274 0.000 0.945 165 K CB 0.038 32.257 32.500 -0.467 0.000 0.724 165 K HN 0.116 nan 8.250 nan 0.000 0.440 166 Y N -0.137 120.175 120.300 0.021 0.000 2.467 166 Y HA 0.306 4.499 4.550 -0.595 0.000 0.250 166 Y C 0.594 176.506 175.900 0.020 0.000 1.155 166 Y CA 0.232 58.345 58.100 0.023 0.000 1.249 166 Y CB 1.162 39.641 38.460 0.031 0.000 1.146 166 Y HN 0.311 nan 8.280 nan 0.000 0.524 167 G N -0.370 108.506 108.800 0.127 0.000 2.746 167 G HA2 -0.196 3.407 3.960 -0.595 0.000 0.685 167 G HA3 -0.196 3.407 3.960 -0.595 0.000 0.685 167 G C 0.508 175.459 174.900 0.085 0.000 1.350 167 G CA -0.504 44.646 45.100 0.084 0.000 0.837 167 G HN -0.047 nan 8.290 nan 0.000 0.564 168 V N 1.176 121.122 119.914 0.053 0.000 2.233 168 V HA -0.218 3.545 4.120 -0.595 0.000 0.247 168 V C 3.237 179.359 176.094 0.047 0.000 1.050 168 V CA 3.705 66.030 62.300 0.041 0.000 1.010 168 V CB -1.029 30.808 31.823 0.024 0.000 0.637 168 V HN 1.532 nan 8.190 nan 0.000 0.444 169 S N -0.310 115.418 115.700 0.046 0.000 2.355 169 S HA -0.322 3.791 4.470 -0.595 0.000 0.222 169 S C 2.010 176.640 174.600 0.050 0.000 1.031 169 S CA 1.796 60.022 58.200 0.042 0.000 0.993 169 S CB -0.590 62.631 63.200 0.034 0.000 0.859 169 S HN 0.650 nan 8.310 nan 0.000 0.453 170 Q N 1.511 121.347 119.800 0.060 0.000 2.167 170 Q HA 0.008 3.991 4.340 -0.595 0.000 0.202 170 Q C 2.193 178.225 176.000 0.054 0.000 0.970 170 Q CA 1.245 57.073 55.803 0.043 0.000 0.855 170 Q CB -0.759 28.013 28.738 0.057 0.000 0.911 170 Q HN 0.700 nan 8.270 nan 0.000 0.438 171 G N 1.071 109.946 108.800 0.125 0.000 2.433 171 G HA2 -0.319 3.284 3.960 -0.595 0.000 0.216 171 G HA3 -0.319 3.284 3.960 -0.595 0.000 0.216 171 G C 1.297 176.278 174.900 0.135 0.000 1.186 171 G CA 1.031 46.231 45.100 0.166 0.000 0.779 171 G HN 0.353 nan 8.290 nan 0.000 0.543 172 M N 1.644 121.302 119.600 0.096 0.000 2.108 172 M HA 0.072 4.195 4.480 -0.595 0.000 0.261 172 M C 2.636 179.027 176.300 0.152 0.000 1.066 172 M CA 1.723 57.086 55.300 0.105 0.000 1.107 172 M CB -0.511 32.127 32.600 0.062 0.000 1.356 172 M HN 0.242 nan 8.290 nan 0.000 0.406 173 A N -1.315 121.560 122.820 0.092 0.000 1.930 173 A HA -0.064 3.899 4.320 -0.595 0.000 0.217 173 A C 2.154 179.772 177.584 0.057 0.000 1.175 173 A CA 1.800 53.878 52.037 0.068 0.000 0.627 173 A CB -1.085 17.930 19.000 0.026 0.000 0.815 173 A HN 0.387 nan 8.150 nan 0.000 0.443 174 V N -1.418 118.513 119.914 0.028 0.000 2.453 174 V HA -0.187 3.576 4.120 -0.595 0.000 0.247 174 V C 2.218 178.358 176.094 0.077 0.000 1.048 174 V CA 1.803 64.097 62.300 -0.011 0.000 1.049 174 V CB -0.922 30.823 31.823 -0.129 0.000 0.672 174 V HN 0.626 nan 8.190 nan 0.000 0.457 175 F N 1.992 121.950 119.950 0.014 0.000 2.161 175 F HA -0.176 3.994 4.527 -0.594 0.000 0.300 175 F C 2.086 177.903 175.800 0.028 0.000 1.089 175 F CA 1.662 59.673 58.000 0.018 0.000 1.282 175 F CB -0.206 38.808 39.000 0.024 0.000 1.010 175 F HN 0.222 nan 8.300 nan 0.000 0.485 176 N N 0.085 118.868 118.700 0.138 0.000 2.461 176 N HA -0.095 4.288 4.740 -0.595 0.000 0.188 176 N C 1.582 177.165 175.510 0.121 0.000 1.134 176 N CA 0.495 53.609 53.050 0.107 0.000 0.878 176 N CB -0.176 38.410 38.487 0.164 0.000 0.972 176 N HN 0.570 nan 8.380 nan 0.000 0.456 177 Q N 0.008 119.850 119.800 0.071 0.000 2.324 177 Q HA 0.180 4.163 4.340 -0.595 0.000 0.207 177 Q C 1.490 177.554 176.000 0.106 0.000 0.928 177 Q CA 0.254 56.135 55.803 0.130 0.000 0.890 177 Q CB 0.422 29.192 28.738 0.052 0.000 1.001 177 Q HN 0.254 nan 8.270 nan 0.000 0.517 178 L N -0.104 121.056 121.223 -0.104 0.000 2.298 178 L HA 0.166 4.149 4.340 -0.595 0.000 0.209 178 L C 0.918 177.473 176.870 -0.525 0.000 1.084 178 L CA 0.458 55.151 54.840 -0.245 0.000 0.816 178 L CB 0.399 42.342 42.059 -0.194 0.000 0.967 178 L HN -0.119 nan 8.230 nan 0.000 0.460 179 K N 0.854 120.880 120.400 -0.623 0.000 3.084 179 K HA 0.142 4.105 4.320 -0.595 0.000 0.172 179 K C -0.992 175.284 176.600 -0.540 0.000 1.078 179 K CA -0.703 55.123 56.287 -0.767 0.000 0.875 179 K CB -0.156 31.767 32.500 -0.963 0.000 1.064 179 K HN 0.098 nan 8.250 nan 0.000 0.597 180 W N 1.993 123.167 121.300 -0.209 0.000 2.170 180 W HA 0.163 4.466 4.660 -0.595 0.000 0.342 180 W C 0.873 177.342 176.519 -0.084 0.000 1.294 180 W CA -0.918 56.358 57.345 -0.115 0.000 1.246 180 W CB 0.071 29.486 29.460 -0.075 0.000 1.156 180 W HN 0.261 nan 8.180 nan 0.000 0.572 181 L N 3.447 124.814 121.223 0.240 0.000 2.005 181 L HA 0.061 4.044 4.340 -0.595 0.000 0.207 181 L C 0.706 177.696 176.870 0.201 0.000 1.072 181 L CA 1.851 56.781 54.840 0.149 0.000 0.744 181 L CB -0.499 41.641 42.059 0.136 0.000 0.895 181 L HN 0.470 nan 8.230 nan 0.000 0.433 182 V N -2.868 117.190 119.914 0.239 0.000 3.078 182 V HA 0.571 4.334 4.120 -0.595 0.000 0.311 182 V C -1.041 175.047 176.094 -0.011 0.000 1.138 182 V CA -0.940 61.459 62.300 0.164 0.000 1.007 182 V CB 1.558 33.443 31.823 0.104 0.000 1.045 182 V HN 0.258 nan 8.190 nan 0.000 0.432 183 N N 2.880 121.481 118.700 -0.164 0.000 2.519 183 N HA 0.499 4.882 4.740 -0.595 0.000 0.286 183 N C -1.868 173.511 175.510 -0.219 0.000 1.079 183 N CA -1.701 51.083 53.050 -0.444 0.000 0.878 183 N CB 2.648 40.587 38.487 -0.915 0.000 1.375 183 N HN 0.588 nan 8.380 nan 0.000 0.514 184 P HA -0.075 nan 4.420 nan 0.000 0.225 184 P C 0.823 178.065 177.300 -0.096 0.000 1.148 184 P CA 0.808 63.852 63.100 -0.093 0.000 0.779 184 P CB 0.240 31.897 31.700 -0.072 0.000 0.780 185 S N -1.165 114.449 115.700 -0.143 0.000 2.603 185 S HA 0.272 4.385 4.470 -0.595 0.000 0.220 185 S C 1.135 175.684 174.600 -0.085 0.000 0.967 185 S CA -0.209 57.924 58.200 -0.111 0.000 0.920 185 S CB -0.751 62.368 63.200 -0.135 0.000 0.773 185 S HN 0.194 nan 8.310 nan 0.000 0.529 186 A N 3.191 125.961 122.820 -0.083 0.000 2.491 186 A HA 0.488 4.451 4.320 -0.595 0.000 0.261 186 A C -2.226 175.348 177.584 -0.017 0.000 1.101 186 A CA -1.114 50.904 52.037 -0.033 0.000 0.772 186 A CB -0.589 18.409 19.000 -0.004 0.000 1.043 186 A HN 0.335 nan 8.150 nan 0.000 0.501 187 P HA 0.210 nan 4.420 nan 0.000 0.267 187 P C 0.009 177.307 177.300 -0.002 0.000 1.205 187 P CA 0.397 63.494 63.100 -0.006 0.000 0.765 187 P CB 0.680 32.378 31.700 -0.003 0.000 0.828 188 T N -1.252 113.301 114.554 -0.002 0.000 2.885 188 T HA 0.290 4.283 4.350 -0.595 0.000 0.285 188 T C 1.107 175.807 174.700 -0.000 0.000 1.019 188 T CA -0.590 61.509 62.100 -0.001 0.000 1.010 188 T CB 1.112 69.982 68.868 0.003 0.000 1.022 188 T HN 0.129 nan 8.240 nan 0.000 0.466 189 T N 1.768 116.321 114.554 -0.001 0.000 2.788 189 T HA 0.085 4.078 4.350 -0.595 0.000 0.268 189 T C 0.768 175.471 174.700 0.005 0.000 1.044 189 T CA 0.998 63.098 62.100 0.000 0.000 1.139 189 T CB -0.398 68.469 68.868 -0.002 0.000 0.867 189 T HN 0.576 nan 8.240 nan 0.000 0.454 190 I N 1.537 122.112 120.570 0.008 0.000 2.321 190 I HA 0.442 4.255 4.170 -0.595 0.000 0.291 190 I C 0.367 176.493 176.117 0.014 0.000 0.998 190 I CA -1.090 60.218 61.300 0.014 0.000 1.227 190 I CB 1.239 39.252 38.000 0.022 0.000 1.368 190 I HN 0.057 nan 8.210 nan 0.000 0.466 191 A N 5.241 128.068 122.820 0.012 0.000 2.445 191 A HA 0.113 4.076 4.320 -0.595 0.000 0.242 191 A C 1.203 178.796 177.584 0.015 0.000 1.075 191 A CA -0.165 51.879 52.037 0.011 0.000 0.777 191 A CB 0.751 19.756 19.000 0.008 0.000 1.013 191 A HN 0.698 nan 8.150 nan 0.000 0.493 192 V N 1.606 121.528 119.914 0.013 0.000 2.568 192 V HA -0.263 3.500 4.120 -0.595 0.000 0.253 192 V C 2.238 178.342 176.094 0.015 0.000 1.072 192 V CA 2.804 65.113 62.300 0.016 0.000 1.084 192 V CB -0.818 31.011 31.823 0.011 0.000 0.676 192 V HN 1.010 nan 8.190 nan 0.000 0.469 193 Q N -0.395 119.411 119.800 0.012 0.000 2.226 193 Q HA -0.158 3.825 4.340 -0.595 0.000 0.204 193 Q C 2.209 178.217 176.000 0.014 0.000 0.975 193 Q CA 1.823 57.633 55.803 0.011 0.000 0.866 193 Q CB -0.148 28.595 28.738 0.008 0.000 0.915 193 Q HN 0.628 nan 8.270 nan 0.000 0.440 194 E N 0.092 120.302 120.200 0.017 0.000 2.033 194 E HA 0.016 4.009 4.350 -0.595 0.000 0.189 194 E C 0.592 177.207 176.600 0.025 0.000 0.979 194 E CA 1.233 57.645 56.400 0.020 0.000 0.802 194 E CB 0.210 29.923 29.700 0.021 0.000 0.763 194 E HN 0.338 nan 8.360 nan 0.000 0.449 195 S N -0.034 115.685 115.700 0.032 0.000 2.656 195 S HA 0.386 4.499 4.470 -0.595 0.000 0.265 195 S C -1.007 173.626 174.600 0.055 0.000 1.110 195 S CA -1.124 57.101 58.200 0.041 0.000 0.821 195 S CB 1.512 64.741 63.200 0.049 0.000 1.099 195 S HN 0.249 nan 8.310 nan 0.000 0.471 196 N N -0.366 118.376 118.700 0.070 0.000 2.571 196 N HA 0.365 4.748 4.740 -0.595 0.000 0.273 196 N C -1.976 173.629 175.510 0.159 0.000 1.340 196 N CA -0.592 52.519 53.050 0.102 0.000 0.789 196 N CB 1.231 39.764 38.487 0.076 0.000 1.514 196 N HN 0.668 nan 8.380 nan 0.000 0.499 197 Y N 1.380 121.707 120.300 0.046 0.000 2.393 197 Y HA 0.348 4.545 4.550 -0.588 0.000 0.338 197 Y C -1.509 174.426 175.900 0.058 0.000 1.029 197 Y CA -1.526 56.612 58.100 0.064 0.000 1.239 197 Y CB 1.002 39.519 38.460 0.095 0.000 1.170 197 Y HN 0.506 nan 8.280 nan 0.000 0.515 198 P HA -0.083 nan 4.420 nan 0.000 0.219 198 P C -0.276 176.861 177.300 -0.272 0.000 1.150 198 P CA 1.023 63.989 63.100 -0.224 0.000 0.814 198 P CB 0.236 31.798 31.700 -0.230 0.000 0.787 199 L N 0.395 121.316 121.223 -0.503 0.000 2.416 199 L HA 0.112 4.095 4.340 -0.595 0.000 0.272 199 L C 0.757 177.529 176.870 -0.163 0.000 1.161 199 L CA 0.157 54.753 54.840 -0.407 0.000 0.845 199 L CB 0.211 41.948 42.059 -0.537 0.000 1.119 199 L HN -0.077 nan 8.230 nan 0.000 0.464 200 K N 3.760 123.997 120.400 -0.271 0.000 2.292 200 K HA 0.549 4.513 4.320 -0.595 0.000 0.257 200 K C -0.970 175.493 176.600 -0.227 0.000 0.940 200 K CA -0.481 55.764 56.287 -0.070 0.000 0.811 200 K CB 2.039 34.518 32.500 -0.035 0.000 1.120 200 K HN 0.168 nan 8.250 nan 0.000 0.428 201 F N 0.503 120.496 119.950 0.071 0.000 2.523 201 F HA 0.306 4.479 4.527 -0.590 0.000 0.329 201 F C 1.172 177.010 175.800 0.064 0.000 1.061 201 F CA -0.949 57.093 58.000 0.071 0.000 0.967 201 F CB 0.936 39.992 39.000 0.093 0.000 1.218 201 F HN 0.396 nan 8.300 nan 0.000 0.480 202 N N 1.835 120.675 118.700 0.234 0.000 2.513 202 N HA 0.052 4.435 4.740 -0.595 0.000 0.268 202 N C -0.676 174.936 175.510 0.171 0.000 1.180 202 N CA 0.087 53.229 53.050 0.153 0.000 0.948 202 N CB 0.777 39.328 38.487 0.107 0.000 1.083 202 N HN 0.816 nan 8.380 nan 0.000 0.455 203 Q N 1.920 121.805 119.800 0.141 0.000 2.215 203 Q HA 0.208 4.192 4.340 -0.595 0.000 0.337 203 Q C -0.605 175.470 176.000 0.125 0.000 0.887 203 Q CA -0.437 55.459 55.803 0.154 0.000 1.134 203 Q CB 0.621 29.461 28.738 0.170 0.000 1.303 203 Q HN 0.505 nan 8.270 nan 0.000 0.421 204 Q N 0.883 120.734 119.800 0.086 0.000 2.127 204 Q HA 0.084 4.068 4.340 -0.595 0.000 0.222 204 Q C -0.246 175.763 176.000 0.016 0.000 0.794 204 Q CA -0.187 55.647 55.803 0.052 0.000 1.010 204 Q CB 0.597 29.362 28.738 0.045 0.000 1.170 204 Q HN 0.537 nan 8.270 nan 0.000 0.479 205 N N 0.605 119.315 118.700 0.016 0.000 2.727 205 N HA -0.183 4.200 4.740 -0.595 0.000 0.249 205 N C -0.066 175.441 175.510 -0.005 0.000 1.048 205 N CA 0.861 53.902 53.050 -0.015 0.000 0.714 205 N CB -1.196 37.242 38.487 -0.082 0.000 0.959 205 N HN 0.017 nan 8.380 nan 0.000 0.544 206 S N -0.390 115.319 115.700 0.015 0.000 2.465 206 S HA -0.208 3.905 4.470 -0.595 0.000 0.241 206 S C 1.687 176.292 174.600 0.008 0.000 1.000 206 S CA 1.134 59.342 58.200 0.012 0.000 0.964 206 S CB -0.164 63.048 63.200 0.021 0.000 0.763 206 S HN 0.755 nan 8.310 nan 0.000 0.512 207 Q N 1.508 121.313 119.800 0.008 0.000 2.508 207 Q HA -0.077 3.906 4.340 -0.595 0.000 0.214 207 Q C 0.831 176.829 176.000 -0.004 0.000 0.979 207 Q CA 0.962 56.768 55.803 0.005 0.000 0.911 207 Q CB -0.980 27.763 28.738 0.008 0.000 0.969 207 Q HN 0.629 nan 8.270 nan 0.000 0.504 208 T N 0.000 114.549 114.554 -0.009 0.000 3.816 208 T HA 0.000 3.993 4.350 -0.595 0.000 0.228 208 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 208 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658