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 1zrd_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.352 176.300 0.087 0.000 2.045 8 D CA 0.000 54.041 54.000 0.067 0.000 0.868 8 D CB 0.000 40.840 40.800 0.067 0.000 0.688 9 P HA -0.214 nan 4.420 nan 0.000 0.211 9 P C 1.746 179.158 177.300 0.187 0.000 1.181 9 P CA 3.449 66.611 63.100 0.103 0.000 0.929 9 P CB -0.324 31.402 31.700 0.044 0.000 0.789 10 T N -2.529 112.127 114.554 0.170 0.000 2.755 10 T HA -0.245 4.104 4.350 -0.001 0.000 0.266 10 T C 1.730 176.655 174.700 0.376 0.000 1.041 10 T CA 1.612 63.889 62.100 0.295 0.000 1.147 10 T CB -1.078 67.900 68.868 0.183 0.000 0.847 10 T HN -0.048 nan 8.240 nan 0.000 0.478 11 L N 0.374 121.734 121.223 0.227 0.000 2.145 11 L HA 0.311 4.651 4.340 -0.001 0.000 0.201 11 L C 2.708 179.680 176.870 0.170 0.000 1.075 11 L CA 1.278 56.222 54.840 0.173 0.000 0.773 11 L CB -0.379 41.724 42.059 0.074 0.000 0.936 11 L HN 0.114 nan 8.230 nan 0.000 0.451 12 E N -1.118 119.172 120.200 0.150 0.000 2.204 12 E HA -0.291 4.058 4.350 -0.001 0.000 0.194 12 E C 1.856 178.536 176.600 0.133 0.000 0.989 12 E CA 1.220 57.685 56.400 0.108 0.000 0.824 12 E CB -0.391 29.371 29.700 0.104 0.000 0.756 12 E HN 0.542 nan 8.360 nan 0.000 0.477 13 W N -0.290 121.027 121.300 0.027 0.000 2.467 13 W HA -0.070 4.589 4.660 -0.002 0.000 0.275 13 W C 1.598 178.088 176.519 -0.048 0.000 1.239 13 W CA 0.914 58.250 57.345 -0.015 0.000 1.266 13 W CB -0.524 28.915 29.460 -0.035 0.000 1.112 13 W HN 0.119 nan 8.180 nan 0.000 0.576 14 F N 1.261 120.976 119.950 -0.391 0.000 2.074 14 F HA -0.114 4.413 4.527 -0.000 0.000 0.293 14 F C 2.072 177.659 175.800 -0.355 0.000 1.116 14 F CA 2.256 59.911 58.000 -0.575 0.000 1.212 14 F CB -0.953 37.891 39.000 -0.260 0.000 0.998 14 F HN -0.156 nan 8.300 nan 0.000 0.471 15 L N 0.554 121.516 121.223 -0.435 0.000 2.079 15 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 15 L C 2.711 179.420 176.870 -0.269 0.000 1.081 15 L CA 1.545 56.124 54.840 -0.435 0.000 0.752 15 L CB -1.467 40.473 42.059 -0.198 0.000 0.896 15 L HN 0.395 nan 8.230 nan 0.000 0.433 16 S N -1.210 114.396 115.700 -0.156 0.000 2.420 16 S HA -0.253 4.217 4.470 -0.001 0.000 0.237 16 S C 1.582 176.207 174.600 0.043 0.000 1.023 16 S CA 1.283 59.474 58.200 -0.014 0.000 0.991 16 S CB -0.734 62.528 63.200 0.104 0.000 0.792 16 S HN 0.598 nan 8.310 nan 0.000 0.488 17 H N -1.030 117.842 119.070 -0.330 0.000 2.586 17 H HA 0.351 4.907 4.556 -0.001 0.000 0.273 17 H C 0.166 175.342 175.328 -0.254 0.000 0.997 17 H CA -0.544 55.340 56.048 -0.275 0.000 1.177 17 H CB 0.261 29.835 29.762 -0.314 0.000 1.471 17 H HN 0.399 nan 8.280 nan 0.000 0.538 18 C N 0.063 119.240 119.300 -0.205 0.000 2.328 18 C HA 0.199 4.658 4.460 -0.001 0.000 0.378 18 C C 0.589 175.550 174.990 -0.048 0.000 1.249 18 C CA -0.414 58.493 59.018 -0.185 0.000 2.204 18 C CB 1.066 28.586 27.740 -0.368 0.000 2.218 18 C HN 0.565 nan 8.230 nan 0.000 0.564 19 H N 0.727 119.734 119.070 -0.105 0.000 2.685 19 H HA 0.489 5.045 4.556 -0.001 0.000 0.307 19 H C -0.886 174.400 175.328 -0.069 0.000 1.017 19 H CA -0.827 55.168 56.048 -0.089 0.000 1.237 19 H CB 0.258 30.003 29.762 -0.029 0.000 1.409 19 H HN 0.450 nan 8.280 nan 0.000 0.488 20 I N 5.139 125.753 120.570 0.073 0.000 2.529 20 I HA 0.047 4.216 4.170 -0.001 0.000 0.284 20 I C 0.396 176.414 176.117 -0.165 0.000 1.082 20 I CA 0.352 61.659 61.300 0.013 0.000 1.406 20 I CB 0.370 38.378 38.000 0.012 0.000 1.405 20 I HN 0.633 nan 8.210 nan 0.000 0.548 21 H N 5.140 124.217 119.070 0.013 0.000 2.865 21 H HA 0.564 5.120 4.556 -0.001 0.000 0.372 21 H C -0.716 174.603 175.328 -0.015 0.000 1.173 21 H CA -1.008 54.997 56.048 -0.071 0.000 1.147 21 H CB 2.161 31.836 29.762 -0.145 0.000 1.805 21 H HN 0.409 nan 8.280 nan 0.000 0.553 22 K N 1.507 121.893 120.400 -0.025 0.000 2.318 22 K HA 0.438 4.758 4.320 -0.001 0.000 0.249 22 K C -1.492 175.023 176.600 -0.141 0.000 0.942 22 K CA -0.656 55.649 56.287 0.030 0.000 0.808 22 K CB 2.064 34.575 32.500 0.019 0.000 1.189 22 K HN 0.350 nan 8.250 nan 0.000 0.428 23 Y N 1.290 121.632 120.300 0.070 0.000 2.477 23 Y HA 0.353 4.903 4.550 -0.001 0.000 0.347 23 Y C -2.236 173.685 175.900 0.035 0.000 0.981 23 Y CA -2.237 55.895 58.100 0.054 0.000 1.033 23 Y CB 1.619 40.109 38.460 0.050 0.000 1.245 23 Y HN 0.454 nan 8.280 nan 0.000 0.455 24 P HA 0.132 nan 4.420 nan 0.000 0.281 24 P C -0.283 177.072 177.300 0.092 0.000 1.264 24 P CA -0.528 62.633 63.100 0.101 0.000 0.824 24 P CB 1.573 33.313 31.700 0.066 0.000 1.092 25 S N 0.769 116.501 115.700 0.054 0.000 2.558 25 S HA -0.010 4.459 4.470 -0.001 0.000 0.293 25 S C 0.696 175.312 174.600 0.027 0.000 1.292 25 S CA 0.520 58.739 58.200 0.032 0.000 1.063 25 S CB -0.805 62.404 63.200 0.015 0.000 0.831 25 S HN 0.530 nan 8.310 nan 0.000 0.499 26 K N 0.295 120.704 120.400 0.014 0.000 3.553 26 K HA -0.154 4.166 4.320 -0.001 0.000 0.303 26 K C 0.222 176.827 176.600 0.009 0.000 1.327 26 K CA 1.121 57.410 56.287 0.003 0.000 0.983 26 K CB -2.523 29.976 32.500 -0.002 0.000 1.275 26 K HN 0.898 nan 8.250 nan 0.000 0.453 27 S N 0.513 116.237 115.700 0.040 0.000 2.603 27 S HA 0.351 4.821 4.470 -0.001 0.000 0.268 27 S C 0.287 174.901 174.600 0.023 0.000 1.317 27 S CA -0.562 57.678 58.200 0.068 0.000 1.012 27 S CB 1.582 64.879 63.200 0.162 0.000 0.926 27 S HN 0.117 nan 8.310 nan 0.000 0.539 28 T N 2.699 117.266 114.554 0.022 0.000 2.743 28 T HA 0.375 4.724 4.350 -0.001 0.000 0.293 28 T C 0.676 175.318 174.700 -0.096 0.000 0.945 28 T CA -0.485 61.576 62.100 -0.064 0.000 1.030 28 T CB 0.710 69.508 68.868 -0.118 0.000 0.912 28 T HN 0.449 nan 8.240 nan 0.000 0.483 29 L N 3.299 124.374 121.223 -0.246 0.000 2.316 29 L HA 0.446 4.785 4.340 -0.001 0.000 0.207 29 L C 0.430 177.138 176.870 -0.270 0.000 1.070 29 L CA 0.973 55.587 54.840 -0.377 0.000 0.820 29 L CB 0.055 41.679 42.059 -0.724 0.000 0.992 29 L HN 0.591 nan 8.230 nan 0.000 0.466 30 I N -1.160 119.233 120.570 -0.294 0.000 2.533 30 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 30 I C -0.785 175.155 176.117 -0.294 0.000 1.056 30 I CA -0.549 60.600 61.300 -0.253 0.000 1.057 30 I CB 1.742 39.542 38.000 -0.332 0.000 1.240 30 I HN 0.030 nan 8.210 nan 0.000 0.423 31 H N 5.682 124.541 119.070 -0.353 0.000 2.556 31 H HA 0.209 4.764 4.556 -0.001 0.000 0.310 31 H C -0.380 174.403 175.328 -0.907 0.000 1.057 31 H CA -0.591 54.946 56.048 -0.852 0.000 1.264 31 H CB 1.642 31.051 29.762 -0.589 0.000 1.404 31 H HN 0.586 nan 8.280 nan 0.000 0.462 32 Q N 1.652 120.699 119.800 -1.255 0.000 2.333 32 Q HA 0.084 4.423 4.340 -0.001 0.000 0.299 32 Q C 0.846 176.563 176.000 -0.472 0.000 1.067 32 Q CA 1.188 56.559 55.803 -0.720 0.000 0.943 32 Q CB 0.354 28.672 28.738 -0.699 0.000 1.233 32 Q HN 1.027 nan 8.270 nan 0.000 0.401 33 G N 2.480 111.128 108.800 -0.253 0.000 2.258 33 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.233 33 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.233 33 G C -0.137 174.682 174.900 -0.134 0.000 1.006 33 G CA 0.248 45.251 45.100 -0.160 0.000 0.620 33 G HN 0.663 nan 8.290 nan 0.000 0.511 34 E N 0.896 120.998 120.200 -0.162 0.000 2.371 34 E HA 0.439 4.788 4.350 -0.001 0.000 0.257 34 E C 0.012 176.559 176.600 -0.089 0.000 1.134 34 E CA -0.574 55.752 56.400 -0.124 0.000 0.919 34 E CB 0.443 30.061 29.700 -0.137 0.000 1.025 34 E HN 0.009 nan 8.360 nan 0.000 0.438 35 K N 1.128 121.483 120.400 -0.076 0.000 2.349 35 K HA 0.257 4.577 4.320 -0.001 0.000 0.288 35 K C -0.485 176.064 176.600 -0.084 0.000 1.058 35 K CA -0.242 56.009 56.287 -0.061 0.000 0.953 35 K CB 1.088 33.556 32.500 -0.053 0.000 0.997 35 K HN 0.485 nan 8.250 nan 0.000 0.477 36 A N 3.242 126.019 122.820 -0.072 0.000 2.440 36 A HA 0.210 4.529 4.320 -0.001 0.000 0.251 36 A C 0.256 177.595 177.584 -0.408 0.000 1.089 36 A CA -0.043 51.901 52.037 -0.156 0.000 0.779 36 A CB 0.159 19.184 19.000 0.042 0.000 1.022 36 A HN 0.829 nan 8.150 nan 0.000 0.492 37 E N 0.515 120.263 120.200 -0.752 0.000 2.534 37 E HA 0.083 4.432 4.350 -0.001 0.000 0.179 37 E C -0.798 175.261 176.600 -0.901 0.000 0.916 37 E CA 0.039 55.932 56.400 -0.844 0.000 1.354 37 E CB 0.705 30.214 29.700 -0.319 0.000 1.321 37 E HN 0.602 nan 8.360 nan 0.000 0.663 38 T N 1.099 115.153 114.554 -0.833 0.000 2.906 38 T HA 0.592 4.942 4.350 -0.001 0.000 0.295 38 T C -1.264 173.470 174.700 0.057 0.000 1.075 38 T CA -0.603 61.309 62.100 -0.313 0.000 1.005 38 T CB 2.390 71.134 68.868 -0.206 0.000 1.136 38 T HN -0.028 nan 8.240 nan 0.000 0.498 39 L N 1.684 122.949 121.223 0.070 0.000 2.354 39 L HA 0.756 5.095 4.340 -0.001 0.000 0.269 39 L C -1.927 174.974 176.870 0.053 0.000 1.005 39 L CA -0.702 54.254 54.840 0.194 0.000 0.819 39 L CB 1.332 43.381 42.059 -0.017 0.000 1.311 39 L HN 0.644 nan 8.230 nan 0.000 0.423 40 Y N 3.119 123.544 120.300 0.208 0.000 2.462 40 Y HA 0.511 5.060 4.550 -0.001 0.000 0.346 40 Y C -1.343 174.751 175.900 0.323 0.000 0.976 40 Y CA -0.701 57.529 58.100 0.217 0.000 1.044 40 Y CB 1.787 40.307 38.460 0.101 0.000 1.230 40 Y HN 0.497 nan 8.280 nan 0.000 0.455 41 Y N 3.304 123.750 120.300 0.244 0.000 2.329 41 Y HA 0.578 5.127 4.550 -0.001 0.000 0.328 41 Y C -1.001 174.928 175.900 0.047 0.000 0.992 41 Y CA -1.235 56.888 58.100 0.038 0.000 1.151 41 Y CB 0.910 39.396 38.460 0.043 0.000 1.150 41 Y HN 0.612 nan 8.280 nan 0.000 0.450 42 I N 7.818 128.207 120.570 -0.302 0.000 2.389 42 I HA 0.007 4.177 4.170 -0.001 0.000 0.295 42 I C 0.673 176.686 176.117 -0.173 0.000 1.117 42 I CA 0.101 61.303 61.300 -0.162 0.000 1.317 42 I CB 0.625 38.522 38.000 -0.172 0.000 1.431 42 I HN 0.651 nan 8.210 nan 0.000 0.521 43 V N 5.493 125.464 119.914 0.095 0.000 2.488 43 V HA -0.066 4.054 4.120 -0.001 0.000 0.246 43 V C 0.875 177.016 176.094 0.080 0.000 1.046 43 V CA 1.372 63.777 62.300 0.175 0.000 1.053 43 V CB -0.407 31.537 31.823 0.201 0.000 0.679 43 V HN 0.709 nan 8.190 nan 0.000 0.458 44 K N -1.242 119.191 120.400 0.055 0.000 2.543 44 K HA 0.523 4.842 4.320 -0.001 0.000 0.255 44 K C -0.375 176.239 176.600 0.024 0.000 0.934 44 K CA 0.318 56.626 56.287 0.035 0.000 0.810 44 K CB 1.812 34.339 32.500 0.046 0.000 1.315 44 K HN 0.338 nan 8.250 nan 0.000 0.433 45 G N 1.078 109.880 108.800 0.003 0.000 2.466 45 G HA2 0.009 3.969 3.960 -0.001 0.000 0.316 45 G HA3 0.009 3.969 3.960 -0.001 0.000 0.316 45 G C -1.376 173.508 174.900 -0.026 0.000 1.270 45 G CA -0.347 44.750 45.100 -0.005 0.000 0.982 45 G HN 1.178 nan 8.290 nan 0.000 0.506 46 S N -1.636 114.044 115.700 -0.032 0.000 2.541 46 S HA 0.922 5.391 4.470 -0.001 0.000 0.271 46 S C -0.259 174.321 174.600 -0.033 0.000 1.133 46 S CA 0.330 58.505 58.200 -0.042 0.000 0.876 46 S CB 1.730 64.889 63.200 -0.068 0.000 1.105 46 S HN 2.394 nan 8.310 nan 0.000 0.470 47 V N -1.215 118.692 119.914 -0.013 0.000 3.158 47 V HA 1.052 5.171 4.120 -0.001 0.000 0.315 47 V C -0.232 175.923 176.094 0.102 0.000 1.148 47 V CA -0.890 61.411 62.300 0.002 0.000 1.042 47 V CB 1.202 32.993 31.823 -0.053 0.000 1.101 47 V HN 1.695 nan 8.190 nan 0.000 0.448 48 A N 1.148 124.024 122.820 0.093 0.000 2.335 48 A HA 0.784 5.103 4.320 -0.001 0.000 0.304 48 A C -0.707 176.893 177.584 0.025 0.000 1.118 48 A CA -0.599 51.526 52.037 0.146 0.000 0.757 48 A CB 1.308 20.422 19.000 0.189 0.000 1.188 48 A HN 1.261 nan 8.150 nan 0.000 0.460 49 V N 3.803 123.707 119.914 -0.017 0.000 2.432 49 V HA 0.530 4.649 4.120 -0.001 0.000 0.271 49 V C -0.209 175.866 176.094 -0.031 0.000 1.046 49 V CA -0.068 62.216 62.300 -0.026 0.000 0.945 49 V CB 0.169 31.969 31.823 -0.038 0.000 0.992 49 V HN 0.896 nan 8.190 nan 0.000 0.471 50 L N 4.914 126.152 121.223 0.026 0.000 2.469 50 L HA 0.837 5.177 4.340 -0.001 0.000 0.256 50 L C -0.666 176.277 176.870 0.121 0.000 1.006 50 L CA -0.857 54.000 54.840 0.028 0.000 0.832 50 L CB 2.002 44.053 42.059 -0.014 0.000 1.421 50 L HN 0.572 nan 8.230 nan 0.000 0.410 51 I N -1.407 119.213 120.570 0.083 0.000 2.797 51 I HA 0.789 4.958 4.170 -0.001 0.000 0.307 51 I C -0.692 175.482 176.117 0.095 0.000 1.033 51 I CA -0.845 60.537 61.300 0.137 0.000 1.071 51 I CB 2.059 40.101 38.000 0.070 0.000 1.255 51 I HN 0.663 nan 8.210 nan 0.000 0.445 52 K N 1.673 122.158 120.400 0.140 0.000 2.350 52 K HA 0.454 4.774 4.320 -0.001 0.000 0.241 52 K C -1.355 175.284 176.600 0.065 0.000 0.994 52 K CA -0.711 55.616 56.287 0.067 0.000 0.839 52 K CB 1.689 34.226 32.500 0.062 0.000 1.244 52 K HN 0.776 nan 8.250 nan 0.000 0.443 53 D N -0.305 120.113 120.400 0.030 0.000 2.449 53 D HA 0.026 4.666 4.640 -0.001 0.000 0.250 53 D C 0.807 177.124 176.300 0.028 0.000 1.050 53 D CA -0.592 53.424 54.000 0.026 0.000 1.024 53 D CB 0.632 41.437 40.800 0.008 0.000 1.218 53 D HN 0.544 nan 8.370 nan 0.000 0.566 54 E N 0.640 120.855 120.200 0.025 0.000 2.097 54 E HA -0.303 4.046 4.350 -0.001 0.000 0.196 54 E C 0.825 177.434 176.600 0.014 0.000 1.000 54 E CA 1.448 57.863 56.400 0.025 0.000 0.804 54 E CB -0.629 29.082 29.700 0.019 0.000 0.740 54 E HN 0.731 nan 8.360 nan 0.000 0.454 55 E N 0.339 120.541 120.200 0.004 0.000 2.516 55 E HA 0.043 4.393 4.350 -0.001 0.000 0.199 55 E C 0.818 177.409 176.600 -0.015 0.000 1.069 55 E CA 0.511 56.908 56.400 -0.005 0.000 0.876 55 E CB -0.138 29.558 29.700 -0.008 0.000 0.843 55 E HN 0.618 nan 8.360 nan 0.000 0.530 56 G N 1.989 110.779 108.800 -0.016 0.000 2.195 56 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.246 56 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.246 56 G C 0.227 175.096 174.900 -0.053 0.000 0.984 56 G CA 0.009 45.084 45.100 -0.041 0.000 0.633 56 G HN 0.194 nan 8.290 nan 0.000 0.525 57 K N 1.232 121.610 120.400 -0.035 0.000 2.489 57 K HA 0.281 4.600 4.320 -0.001 0.000 0.278 57 K C 0.260 176.833 176.600 -0.044 0.000 1.000 57 K CA 0.616 56.880 56.287 -0.038 0.000 1.012 57 K CB 0.390 32.875 32.500 -0.026 0.000 0.903 57 K HN 0.493 nan 8.250 nan 0.000 0.485 58 E N 2.216 122.382 120.200 -0.057 0.000 2.183 58 E HA 0.296 4.646 4.350 -0.001 0.000 0.271 58 E C -0.605 175.965 176.600 -0.049 0.000 0.919 58 E CA -0.705 55.657 56.400 -0.062 0.000 0.781 58 E CB 1.547 31.191 29.700 -0.094 0.000 1.140 58 E HN 0.195 nan 8.360 nan 0.000 0.402 59 M N 3.278 122.853 119.600 -0.042 0.000 2.395 59 M HA 0.427 4.907 4.480 -0.001 0.000 0.307 59 M C -1.330 174.931 176.300 -0.065 0.000 1.091 59 M CA -0.728 54.542 55.300 -0.049 0.000 0.919 59 M CB 1.553 34.131 32.600 -0.038 0.000 1.662 59 M HN 0.569 nan 8.290 nan 0.000 0.440 60 I N 5.445 125.954 120.570 -0.101 0.000 2.291 60 I HA 0.115 4.285 4.170 -0.001 0.000 0.290 60 I C 1.067 177.082 176.117 -0.170 0.000 1.050 60 I CA -0.144 61.059 61.300 -0.161 0.000 1.245 60 I CB 0.966 38.820 38.000 -0.244 0.000 1.405 60 I HN 0.704 nan 8.210 nan 0.000 0.478 61 L N 4.024 125.166 121.223 -0.135 0.000 2.095 61 L HA 0.036 4.375 4.340 -0.001 0.000 0.204 61 L C 1.014 177.795 176.870 -0.149 0.000 1.080 61 L CA 0.976 55.748 54.840 -0.112 0.000 0.759 61 L CB -0.060 41.959 42.059 -0.067 0.000 0.914 61 L HN 0.654 nan 8.230 nan 0.000 0.439 62 S N -2.786 112.798 115.700 -0.194 0.000 2.615 62 S HA 0.450 4.919 4.470 -0.001 0.000 0.268 62 S C -1.938 172.524 174.600 -0.229 0.000 1.146 62 S CA -0.662 57.417 58.200 -0.202 0.000 0.818 62 S CB 0.948 64.100 63.200 -0.079 0.000 1.111 62 S HN -0.042 nan 8.310 nan 0.000 0.465 63 Y N 1.334 121.620 120.300 -0.023 0.000 2.364 63 Y HA 0.659 5.208 4.550 -0.001 0.000 0.340 63 Y C -0.050 175.832 175.900 -0.031 0.000 0.975 63 Y CA -0.847 57.236 58.100 -0.029 0.000 1.089 63 Y CB 1.456 39.901 38.460 -0.026 0.000 1.192 63 Y HN 0.546 nan 8.280 nan 0.000 0.454 64 L N 3.905 125.205 121.223 0.129 0.000 2.342 64 L HA 0.592 4.931 4.340 -0.001 0.000 0.271 64 L C -0.561 176.315 176.870 0.011 0.000 1.008 64 L CA -0.828 54.038 54.840 0.043 0.000 0.818 64 L CB 1.893 43.955 42.059 0.006 0.000 1.296 64 L HN 0.674 nan 8.230 nan 0.000 0.427 65 N N 0.145 118.830 118.700 -0.026 0.000 3.102 65 N HA 0.185 4.925 4.740 -0.001 0.000 0.299 65 N C -1.071 174.378 175.510 -0.102 0.000 1.482 65 N CA -0.801 52.218 53.050 -0.052 0.000 0.785 65 N CB 0.953 39.418 38.487 -0.036 0.000 1.680 65 N HN 0.495 nan 8.380 nan 0.000 0.594 66 Q N 0.041 119.785 119.800 -0.092 0.000 2.549 66 Q HA 0.047 4.386 4.340 -0.001 0.000 0.347 66 Q C 0.779 176.666 176.000 -0.190 0.000 1.081 66 Q CA 1.688 57.419 55.803 -0.119 0.000 1.093 66 Q CB -0.260 28.447 28.738 -0.051 0.000 1.067 66 Q HN 0.864 nan 8.270 nan 0.000 0.398 67 G N 3.482 112.047 108.800 -0.393 0.000 2.225 67 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 67 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 67 G C -0.469 174.055 174.900 -0.626 0.000 0.988 67 G CA 0.168 44.969 45.100 -0.498 0.000 0.625 67 G HN 0.706 nan 8.290 nan 0.000 0.527 68 D N 0.349 120.474 120.400 -0.459 0.000 2.304 68 D HA 0.539 5.179 4.640 -0.001 0.000 0.250 68 D C 0.468 176.587 176.300 -0.303 0.000 1.107 68 D CA -0.190 53.653 54.000 -0.263 0.000 0.885 68 D CB 0.619 41.354 40.800 -0.107 0.000 1.192 68 D HN 0.133 nan 8.370 nan 0.000 0.436 69 F N 1.271 121.171 119.950 -0.084 0.000 2.410 69 F HA 0.355 4.882 4.527 -0.000 0.000 0.334 69 F C 0.827 176.644 175.800 0.028 0.000 1.134 69 F CA -0.083 57.931 58.000 0.024 0.000 1.227 69 F CB 0.743 39.786 39.000 0.072 0.000 1.194 69 F HN 0.039 nan 8.300 nan 0.000 0.571 70 I N 0.815 121.592 120.570 0.345 0.000 2.722 70 I HA 0.397 4.566 4.170 -0.001 0.000 0.295 70 I C 0.319 176.574 176.117 0.229 0.000 1.161 70 I CA -0.826 60.581 61.300 0.180 0.000 1.032 70 I CB 1.947 39.963 38.000 0.027 0.000 1.244 70 I HN 0.713 nan 8.210 nan 0.000 0.421 71 G N 3.728 112.592 108.800 0.106 0.000 2.136 71 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.242 71 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.242 71 G C 0.432 175.470 174.900 0.230 0.000 0.989 71 G CA 0.649 45.845 45.100 0.160 0.000 0.682 71 G HN 0.827 nan 8.290 nan 0.000 0.522 72 E N 0.277 120.561 120.200 0.139 0.000 2.230 72 E HA 0.185 4.535 4.350 -0.001 0.000 0.192 72 E C 2.453 179.116 176.600 0.105 0.000 0.987 72 E CA 0.660 57.092 56.400 0.053 0.000 0.841 72 E CB -0.397 29.300 29.700 -0.004 0.000 0.783 72 E HN 0.499 nan 8.360 nan 0.000 0.481 73 L N 0.914 122.216 121.223 0.131 0.000 2.270 73 L HA -0.131 4.209 4.340 -0.001 0.000 0.217 73 L C 2.241 179.215 176.870 0.173 0.000 1.107 73 L CA 1.417 56.345 54.840 0.146 0.000 0.772 73 L CB -0.717 41.391 42.059 0.081 0.000 0.902 73 L HN 0.392 nan 8.230 nan 0.000 0.439 74 G N -0.327 108.587 108.800 0.190 0.000 2.551 74 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.216 74 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.216 74 G C 1.453 176.422 174.900 0.114 0.000 1.137 74 G CA -0.110 45.136 45.100 0.245 0.000 0.798 74 G HN 0.245 nan 8.290 nan 0.000 0.536 75 L N -0.299 120.655 121.223 -0.448 0.000 2.551 75 L HA 0.175 4.515 4.340 -0.001 0.000 0.230 75 L C 1.563 177.916 176.870 -0.862 0.000 1.163 75 L CA 1.242 55.325 54.840 -1.262 0.000 0.826 75 L CB -0.357 40.847 42.059 -1.425 0.000 0.943 75 L HN 0.205 nan 8.230 nan 0.000 0.452 76 F N -1.125 118.728 119.950 -0.161 0.000 2.678 76 F HA 0.288 4.815 4.527 0.001 0.000 0.291 76 F C 1.221 177.004 175.800 -0.029 0.000 1.123 76 F CA -0.188 57.763 58.000 -0.082 0.000 1.395 76 F CB 0.218 39.181 39.000 -0.063 0.000 1.121 76 F HN 0.067 nan 8.300 nan 0.000 0.592 77 E N 0.322 120.595 120.200 0.122 0.000 2.288 77 E HA 0.232 4.582 4.350 -0.001 0.000 0.268 77 E C -0.614 176.038 176.600 0.087 0.000 0.885 77 E CA -0.740 55.718 56.400 0.096 0.000 0.767 77 E CB 1.377 31.134 29.700 0.094 0.000 1.220 77 E HN -0.161 nan 8.360 nan 0.000 0.427 78 E N 0.806 121.048 120.200 0.071 0.000 2.392 78 E HA 0.226 4.576 4.350 -0.001 0.000 0.259 78 E C 0.098 176.734 176.600 0.061 0.000 1.108 78 E CA 0.624 57.065 56.400 0.069 0.000 0.916 78 E CB 0.693 30.424 29.700 0.051 0.000 0.989 78 E HN 0.808 nan 8.360 nan 0.000 0.432 79 G N 1.802 110.634 108.800 0.053 0.000 2.352 79 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.283 79 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.283 79 G C -0.072 174.852 174.900 0.041 0.000 0.946 79 G CA 0.750 45.872 45.100 0.036 0.000 1.317 79 G HN 0.295 nan 8.290 nan 0.000 0.478 80 Q N -0.424 119.409 119.800 0.055 0.000 2.394 80 Q HA 0.647 4.987 4.340 -0.001 0.000 0.273 80 Q C -0.008 176.011 176.000 0.033 0.000 1.089 80 Q CA -0.610 55.227 55.803 0.057 0.000 0.812 80 Q CB 1.358 30.156 28.738 0.100 0.000 1.353 80 Q HN 0.561 nan 8.270 nan 0.000 0.438 81 E N 1.344 121.552 120.200 0.013 0.000 2.212 81 E HA 0.440 4.789 4.350 -0.001 0.000 0.270 81 E C -0.655 175.930 176.600 -0.025 0.000 0.956 81 E CA -1.102 55.286 56.400 -0.020 0.000 0.825 81 E CB 1.084 30.761 29.700 -0.038 0.000 1.167 81 E HN 0.287 nan 8.360 nan 0.000 0.400 82 R N 1.310 121.771 120.500 -0.064 0.000 2.484 82 R HA -0.009 4.330 4.340 -0.001 0.000 0.293 82 R C 1.150 177.392 176.300 -0.096 0.000 1.023 82 R CA 0.178 56.231 56.100 -0.078 0.000 1.037 82 R CB 0.381 30.597 30.300 -0.140 0.000 0.951 82 R HN 0.708 nan 8.270 nan 0.000 0.418 83 S N 1.637 117.304 115.700 -0.056 0.000 2.399 83 S HA -0.036 4.434 4.470 -0.001 0.000 0.231 83 S C 0.904 175.466 174.600 -0.064 0.000 1.022 83 S CA 0.710 58.882 58.200 -0.046 0.000 0.983 83 S CB 0.195 63.384 63.200 -0.018 0.000 0.803 83 S HN 0.725 nan 8.310 nan 0.000 0.480 84 A N -0.781 121.985 122.820 -0.089 0.000 2.567 84 A HA 0.639 4.959 4.320 -0.001 0.000 0.289 84 A C -1.720 175.789 177.584 -0.126 0.000 1.177 84 A CA -1.162 50.836 52.037 -0.065 0.000 0.694 84 A CB 0.069 19.073 19.000 0.008 0.000 1.292 84 A HN 0.393 nan 8.150 nan 0.000 0.425 85 W N -0.375 120.882 121.300 -0.072 0.000 2.303 85 W HA 0.562 5.221 4.660 -0.001 0.000 0.334 85 W C -0.303 176.137 176.519 -0.132 0.000 1.197 85 W CA -0.020 57.261 57.345 -0.107 0.000 1.262 85 W CB 1.463 30.863 29.460 -0.099 0.000 1.153 85 W HN 0.357 nan 8.180 nan 0.000 0.596 86 V N 3.324 123.271 119.914 0.056 0.000 2.524 86 V HA 0.444 4.564 4.120 -0.001 0.000 0.297 86 V C -0.506 175.547 176.094 -0.069 0.000 1.035 86 V CA -1.242 61.028 62.300 -0.050 0.000 0.867 86 V CB 1.520 33.239 31.823 -0.173 0.000 1.004 86 V HN 0.524 nan 8.190 nan 0.000 0.426 87 R N 3.252 123.727 120.500 -0.043 0.000 2.534 87 R HA 0.787 5.126 4.340 -0.001 0.000 0.301 87 R C 0.007 176.277 176.300 -0.051 0.000 0.961 87 R CA -0.431 55.636 56.100 -0.054 0.000 0.871 87 R CB 1.849 32.127 30.300 -0.036 0.000 1.170 87 R HN 0.849 nan 8.270 nan 0.000 0.446 88 A N 3.466 126.247 122.820 -0.066 0.000 2.540 88 A HA 0.077 4.396 4.320 -0.001 0.000 0.239 88 A C 0.472 178.046 177.584 -0.016 0.000 1.061 88 A CA 0.256 52.268 52.037 -0.042 0.000 0.758 88 A CB 0.471 19.462 19.000 -0.016 0.000 0.991 88 A HN 0.913 nan 8.150 nan 0.000 0.502 89 K N 0.189 120.578 120.400 -0.018 0.000 2.121 89 K HA 0.037 4.357 4.320 -0.001 0.000 0.203 89 K C 1.016 177.598 176.600 -0.030 0.000 1.041 89 K CA 1.592 57.861 56.287 -0.030 0.000 0.969 89 K CB -0.009 32.446 32.500 -0.074 0.000 0.799 89 K HN 0.936 nan 8.250 nan 0.000 0.456 90 T N -1.821 112.716 114.554 -0.027 0.000 2.919 90 T HA 0.623 4.972 4.350 -0.001 0.000 0.282 90 T C -0.263 174.444 174.700 0.011 0.000 1.020 90 T CA -1.028 61.063 62.100 -0.014 0.000 0.994 90 T CB 1.712 70.567 68.868 -0.022 0.000 1.180 90 T HN 0.106 nan 8.240 nan 0.000 0.566 91 A N 0.176 123.010 122.820 0.023 0.000 2.488 91 A HA 0.538 4.857 4.320 -0.001 0.000 0.249 91 A C 0.426 178.045 177.584 0.059 0.000 1.083 91 A CA -0.683 51.385 52.037 0.051 0.000 0.768 91 A CB -1.150 17.877 19.000 0.045 0.000 1.017 91 A HN 1.011 nan 8.150 nan 0.000 0.496 92 C N 1.152 120.512 119.300 0.100 0.000 2.719 92 C HA 0.785 5.245 4.460 -0.001 0.000 0.327 92 C C 0.137 175.226 174.990 0.165 0.000 1.238 92 C CA -0.735 58.346 59.018 0.106 0.000 1.727 92 C CB 1.356 29.143 27.740 0.079 0.000 2.256 92 C HN 0.901 nan 8.230 nan 0.000 0.489 93 E N 0.908 121.194 120.200 0.143 0.000 2.235 93 E HA 0.597 4.946 4.350 -0.001 0.000 0.252 93 E C -1.580 175.132 176.600 0.186 0.000 0.886 93 E CA -0.108 56.388 56.400 0.160 0.000 0.767 93 E CB 1.178 30.941 29.700 0.105 0.000 1.205 93 E HN 0.557 nan 8.360 nan 0.000 0.421 94 V N 2.459 122.536 119.914 0.271 0.000 2.667 94 V HA 0.684 4.804 4.120 -0.001 0.000 0.308 94 V C -0.008 176.240 176.094 0.257 0.000 1.048 94 V CA -0.770 61.698 62.300 0.280 0.000 0.928 94 V CB 1.630 33.670 31.823 0.362 0.000 1.004 94 V HN 0.783 nan 8.190 nan 0.000 0.444 95 A N 3.541 126.498 122.820 0.227 0.000 2.292 95 A HA 0.781 5.100 4.320 -0.001 0.000 0.319 95 A C -0.302 177.324 177.584 0.069 0.000 1.206 95 A CA -0.514 51.596 52.037 0.122 0.000 0.835 95 A CB 0.495 19.526 19.000 0.052 0.000 1.164 95 A HN 0.877 nan 8.150 nan 0.000 0.505 96 E N 1.057 121.248 120.200 -0.015 0.000 2.288 96 E HA 0.702 5.052 4.350 -0.001 0.000 0.268 96 E C -1.304 175.231 176.600 -0.110 0.000 0.885 96 E CA -0.483 55.792 56.400 -0.208 0.000 0.767 96 E CB 2.738 32.216 29.700 -0.371 0.000 1.220 96 E HN 0.637 nan 8.360 nan 0.000 0.427 97 I N 0.685 121.188 120.570 -0.112 0.000 3.006 97 I HA 0.284 4.454 4.170 -0.001 0.000 0.306 97 I C -0.651 175.481 176.117 0.027 0.000 1.250 97 I CA -0.533 60.767 61.300 -0.000 0.000 0.996 97 I CB 2.076 40.118 38.000 0.070 0.000 1.261 97 I HN 0.702 nan 8.210 nan 0.000 0.442 98 S N 4.421 120.167 115.700 0.077 0.000 2.624 98 S HA 0.261 4.731 4.470 -0.001 0.000 0.263 98 S C 0.702 175.459 174.600 0.262 0.000 1.287 98 S CA -0.103 58.148 58.200 0.084 0.000 0.990 98 S CB 0.756 63.993 63.200 0.061 0.000 0.950 98 S HN 0.606 nan 8.310 nan 0.000 0.561 99 Y N 0.910 121.236 120.300 0.044 0.000 2.184 99 Y HA 0.096 4.646 4.550 -0.000 0.000 0.290 99 Y C 2.481 178.438 175.900 0.094 0.000 1.129 99 Y CA 1.277 59.412 58.100 0.058 0.000 1.144 99 Y CB -1.022 37.441 38.460 0.004 0.000 0.995 99 Y HN 0.669 nan 8.280 nan 0.000 0.513 100 K N 1.191 121.734 120.400 0.237 0.000 2.097 100 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 100 K C 1.964 178.643 176.600 0.132 0.000 1.050 100 K CA 1.438 57.811 56.287 0.143 0.000 0.938 100 K CB -0.196 32.361 32.500 0.096 0.000 0.718 100 K HN 0.010 nan 8.250 nan 0.000 0.442 101 K N -0.835 119.657 120.400 0.154 0.000 2.217 101 K HA -0.011 4.308 4.320 -0.001 0.000 0.202 101 K C 1.782 178.497 176.600 0.190 0.000 1.051 101 K CA 0.893 57.266 56.287 0.143 0.000 0.952 101 K CB -0.405 32.171 32.500 0.126 0.000 0.736 101 K HN 0.162 nan 8.250 nan 0.000 0.453 102 F N 0.923 120.920 119.950 0.079 0.000 2.335 102 F HA 0.117 4.643 4.527 -0.002 0.000 0.296 102 F C 1.606 177.419 175.800 0.023 0.000 1.091 102 F CA 0.776 58.816 58.000 0.067 0.000 1.399 102 F CB 0.135 39.177 39.000 0.070 0.000 1.067 102 F HN -0.079 nan 8.300 nan 0.000 0.520 103 R N -0.043 120.490 120.500 0.054 0.000 2.152 103 R HA -0.160 4.179 4.340 -0.001 0.000 0.232 103 R C 2.041 178.304 176.300 -0.062 0.000 1.117 103 R CA 1.366 57.441 56.100 -0.042 0.000 0.981 103 R CB -0.479 29.825 30.300 0.008 0.000 0.870 103 R HN 0.472 nan 8.270 nan 0.000 0.451 104 Q N 0.583 120.372 119.800 -0.017 0.000 1.994 104 Q HA -0.052 4.287 4.340 -0.001 0.000 0.198 104 Q C 2.344 178.348 176.000 0.006 0.000 0.976 104 Q CA 1.076 56.888 55.803 0.015 0.000 0.828 104 Q CB -0.080 28.697 28.738 0.064 0.000 0.894 104 Q HN 0.294 nan 8.270 nan 0.000 0.432 105 L N 0.702 121.906 121.223 -0.032 0.000 2.043 105 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 105 L C 2.336 179.200 176.870 -0.010 0.000 1.075 105 L CA 1.135 55.984 54.840 0.016 0.000 0.752 105 L CB -0.662 41.260 42.059 -0.227 0.000 0.891 105 L HN 0.315 nan 8.230 nan 0.000 0.432 106 I N -0.519 119.888 120.570 -0.272 0.000 2.657 106 I HA -0.289 3.881 4.170 -0.001 0.000 0.261 106 I C 1.588 177.662 176.117 -0.073 0.000 1.212 106 I CA 1.232 62.398 61.300 -0.223 0.000 1.453 106 I CB -0.298 37.527 38.000 -0.292 0.000 1.092 106 I HN 0.432 nan 8.210 nan 0.000 0.452 107 Q N 0.056 119.835 119.800 -0.035 0.000 2.189 107 Q HA 0.134 4.473 4.340 -0.001 0.000 0.221 107 Q C 0.650 176.656 176.000 0.010 0.000 0.848 107 Q CA -0.052 55.745 55.803 -0.010 0.000 1.007 107 Q CB 0.888 29.621 28.738 -0.008 0.000 1.116 107 Q HN 0.518 nan 8.270 nan 0.000 0.481 108 V N -3.615 116.319 119.914 0.033 0.000 3.355 108 V HA 0.459 4.578 4.120 -0.001 0.000 0.330 108 V C -0.358 175.684 176.094 -0.087 0.000 1.479 108 V CA -0.618 61.687 62.300 0.008 0.000 1.150 108 V CB 0.630 32.509 31.823 0.093 0.000 1.044 108 V HN 0.268 nan 8.190 nan 0.000 0.501 109 N N 1.624 120.298 118.700 -0.044 0.000 4.753 109 N HA 0.035 4.774 4.740 -0.001 0.000 0.129 109 N C -2.673 172.843 175.510 0.010 0.000 1.263 109 N CA 0.342 53.341 53.050 -0.085 0.000 1.368 109 N CB 0.980 39.288 38.487 -0.298 0.000 1.642 109 N HN 0.221 nan 8.380 nan 0.000 0.860 110 P HA 0.009 nan 4.420 nan 0.000 0.239 110 P C 0.711 178.018 177.300 0.011 0.000 1.184 110 P CA 0.549 63.644 63.100 -0.008 0.000 0.760 110 P CB 0.346 32.040 31.700 -0.010 0.000 0.884 111 D N 0.111 120.523 120.400 0.020 0.000 2.264 111 D HA -0.152 4.487 4.640 -0.001 0.000 0.208 111 D C 1.624 177.963 176.300 0.065 0.000 0.966 111 D CA 0.459 54.480 54.000 0.035 0.000 0.864 111 D CB -0.611 40.205 40.800 0.026 0.000 0.933 111 D HN 0.035 nan 8.370 nan 0.000 0.499 112 I N -0.060 120.559 120.570 0.081 0.000 2.500 112 I HA -0.013 4.157 4.170 -0.001 0.000 0.252 112 I C 1.944 178.092 176.117 0.051 0.000 1.142 112 I CA 0.614 61.961 61.300 0.079 0.000 1.451 112 I CB -0.137 37.908 38.000 0.075 0.000 1.093 112 I HN 0.144 nan 8.210 nan 0.000 0.430 113 L N -0.624 120.613 121.223 0.023 0.000 2.044 113 L HA -0.185 4.155 4.340 -0.001 0.000 0.205 113 L C 2.497 179.399 176.870 0.053 0.000 1.075 113 L CA 1.626 56.495 54.840 0.049 0.000 0.747 113 L CB -0.294 41.790 42.059 0.041 0.000 0.903 113 L HN 0.340 nan 8.230 nan 0.000 0.435 114 M N 0.052 119.679 119.600 0.046 0.000 2.106 114 M HA -0.298 4.182 4.480 -0.001 0.000 0.259 114 M C 2.255 178.589 176.300 0.056 0.000 1.068 114 M CA 1.919 57.245 55.300 0.043 0.000 1.100 114 M CB -0.438 32.185 32.600 0.037 0.000 1.351 114 M HN 0.047 nan 8.290 nan 0.000 0.404 115 R N -0.374 120.173 120.500 0.079 0.000 2.148 115 R HA -0.079 4.260 4.340 -0.001 0.000 0.227 115 R C 2.085 178.474 176.300 0.149 0.000 1.103 115 R CA 1.165 57.342 56.100 0.127 0.000 0.983 115 R CB -0.317 30.087 30.300 0.173 0.000 0.874 115 R HN 0.542 nan 8.270 nan 0.000 0.451 116 L N -0.032 121.214 121.223 0.039 0.000 2.249 116 L HA 0.060 4.399 4.340 -0.001 0.000 0.207 116 L C 1.367 178.231 176.870 -0.010 0.000 1.090 116 L CA 1.420 56.195 54.840 -0.109 0.000 0.802 116 L CB -0.332 41.450 42.059 -0.463 0.000 0.947 116 L HN 0.178 nan 8.230 nan 0.000 0.453 117 S N 0.830 116.541 115.700 0.017 0.000 2.402 117 S HA -0.043 4.426 4.470 -0.001 0.000 0.229 117 S C 2.152 176.759 174.600 0.011 0.000 1.021 117 S CA 1.023 59.225 58.200 0.003 0.000 0.974 117 S CB -0.205 62.996 63.200 0.001 0.000 0.800 117 S HN 0.606 nan 8.310 nan 0.000 0.484 118 A N 1.525 124.368 122.820 0.039 0.000 1.902 118 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 118 A C 2.108 179.725 177.584 0.054 0.000 1.181 118 A CA 1.271 53.336 52.037 0.046 0.000 0.623 118 A CB -0.554 18.485 19.000 0.064 0.000 0.818 118 A HN 0.503 nan 8.150 nan 0.000 0.443 119 Q N -1.194 118.656 119.800 0.084 0.000 2.230 119 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 119 Q C 2.168 178.200 176.000 0.054 0.000 0.963 119 Q CA 1.172 57.030 55.803 0.091 0.000 0.866 119 Q CB -0.175 28.660 28.738 0.163 0.000 0.931 119 Q HN 0.710 nan 8.270 nan 0.000 0.452 120 M N -0.225 119.394 119.600 0.032 0.000 2.064 120 M HA -0.147 4.333 4.480 -0.001 0.000 0.260 120 M C 2.447 178.742 176.300 -0.008 0.000 1.073 120 M CA 1.411 56.712 55.300 0.002 0.000 1.124 120 M CB -0.476 32.105 32.600 -0.032 0.000 1.326 120 M HN 0.232 nan 8.290 nan 0.000 0.410 121 A N 0.715 123.528 122.820 -0.012 0.000 1.915 121 A HA -0.290 4.030 4.320 -0.001 0.000 0.220 121 A C 2.080 179.662 177.584 -0.003 0.000 1.198 121 A CA 2.551 54.580 52.037 -0.013 0.000 0.647 121 A CB -0.813 18.182 19.000 -0.008 0.000 0.825 121 A HN 0.453 nan 8.150 nan 0.000 0.456 122 R N -0.001 120.504 120.500 0.009 0.000 2.096 122 R HA -0.050 4.290 4.340 -0.001 0.000 0.235 122 R C 2.120 178.425 176.300 0.009 0.000 1.127 122 R CA 1.893 58.001 56.100 0.013 0.000 0.968 122 R CB -0.540 29.774 30.300 0.024 0.000 0.861 122 R HN 0.578 nan 8.270 nan 0.000 0.440 123 R N -0.351 120.154 120.500 0.008 0.000 2.148 123 R HA -0.043 4.296 4.340 -0.001 0.000 0.227 123 R C 1.868 178.163 176.300 -0.008 0.000 1.103 123 R CA 1.000 57.102 56.100 0.002 0.000 0.983 123 R CB -0.354 29.949 30.300 0.005 0.000 0.874 123 R HN 0.170 nan 8.270 nan 0.000 0.451 124 L N 1.040 122.256 121.223 -0.011 0.000 2.131 124 L HA -0.072 4.267 4.340 -0.001 0.000 0.206 124 L C 2.000 178.863 176.870 -0.013 0.000 1.087 124 L CA 1.649 56.479 54.840 -0.018 0.000 0.767 124 L CB -0.339 41.705 42.059 -0.024 0.000 0.917 124 L HN 0.082 nan 8.230 nan 0.000 0.441 125 Q N -1.264 118.532 119.800 -0.007 0.000 2.020 125 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 125 Q C 2.140 178.138 176.000 -0.003 0.000 0.982 125 Q CA 2.251 58.053 55.803 -0.002 0.000 0.838 125 Q CB -0.261 28.479 28.738 0.003 0.000 0.899 125 Q HN 0.403 nan 8.270 nan 0.000 0.423 126 V N 0.472 120.384 119.914 -0.004 0.000 2.287 126 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 126 V C 2.197 178.281 176.094 -0.018 0.000 1.053 126 V CA 2.261 64.557 62.300 -0.007 0.000 1.027 126 V CB -0.953 30.867 31.823 -0.005 0.000 0.646 126 V HN 0.466 nan 8.190 nan 0.000 0.447 127 T N -0.511 114.029 114.554 -0.022 0.000 2.821 127 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 127 T C 2.138 176.818 174.700 -0.034 0.000 1.046 127 T CA 1.656 63.737 62.100 -0.032 0.000 1.139 127 T CB -0.253 68.596 68.868 -0.031 0.000 0.871 127 T HN 0.475 nan 8.240 nan 0.000 0.454 128 S N 1.004 116.689 115.700 -0.026 0.000 2.356 128 S HA -0.132 4.337 4.470 -0.001 0.000 0.223 128 S C 2.054 176.638 174.600 -0.027 0.000 1.032 128 S CA 1.090 59.275 58.200 -0.025 0.000 1.005 128 S CB -0.313 62.880 63.200 -0.012 0.000 0.867 128 S HN 0.571 nan 8.310 nan 0.000 0.449 129 E N 0.813 121.004 120.200 -0.014 0.000 2.130 129 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 129 E C 2.016 178.598 176.600 -0.030 0.000 0.998 129 E CA 1.173 57.569 56.400 -0.007 0.000 0.806 129 E CB -0.030 29.672 29.700 0.003 0.000 0.738 129 E HN 0.259 nan 8.360 nan 0.000 0.459 130 K N -0.213 120.162 120.400 -0.041 0.000 2.097 130 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 130 K C 1.923 178.471 176.600 -0.086 0.000 1.049 130 K CA 1.082 57.335 56.287 -0.056 0.000 0.933 130 K CB -0.026 32.440 32.500 -0.056 0.000 0.717 130 K HN -0.007 nan 8.250 nan 0.000 0.442 131 V N 0.175 120.032 119.914 -0.094 0.000 2.332 131 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 131 V C 2.221 178.173 176.094 -0.237 0.000 1.055 131 V CA 2.155 64.372 62.300 -0.138 0.000 1.038 131 V CB -1.041 30.714 31.823 -0.113 0.000 0.651 131 V HN 0.577 nan 8.190 nan 0.000 0.450 132 G N 0.443 109.119 108.800 -0.207 0.000 2.511 132 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.216 132 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.216 132 G C 1.404 176.117 174.900 -0.311 0.000 1.218 132 G CA 1.049 45.956 45.100 -0.323 0.000 0.788 132 G HN 0.513 nan 8.290 nan 0.000 0.560 133 N N 0.791 119.427 118.700 -0.107 0.000 2.049 133 N HA -0.148 4.591 4.740 -0.001 0.000 0.198 133 N C 2.332 177.788 175.510 -0.091 0.000 1.030 133 N CA 1.401 54.420 53.050 -0.052 0.000 0.870 133 N CB -0.659 37.811 38.487 -0.028 0.000 1.045 133 N HN 0.320 nan 8.380 nan 0.000 0.434 134 L N 0.777 121.925 121.223 -0.126 0.000 2.013 134 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 134 L C 2.528 179.316 176.870 -0.138 0.000 1.073 134 L CA 1.583 56.356 54.840 -0.112 0.000 0.753 134 L CB -0.505 41.488 42.059 -0.110 0.000 0.890 134 L HN 0.168 nan 8.230 nan 0.000 0.432 135 A N -0.099 122.555 122.820 -0.278 0.000 1.840 135 A HA -0.133 4.186 4.320 -0.001 0.000 0.214 135 A C 1.763 179.271 177.584 -0.128 0.000 1.198 135 A CA 1.398 53.236 52.037 -0.331 0.000 0.608 135 A CB -0.725 17.846 19.000 -0.714 0.000 0.839 135 A HN 0.354 nan 8.150 nan 0.000 0.443 136 F N -0.158 119.788 119.950 -0.006 0.000 2.797 136 F HA 0.398 4.924 4.527 -0.002 0.000 0.302 136 F C 0.369 176.166 175.800 -0.005 0.000 1.130 136 F CA -0.262 57.735 58.000 -0.005 0.000 1.387 136 F CB -0.597 38.400 39.000 -0.004 0.000 1.107 136 F HN -0.041 nan 8.300 nan 0.000 0.577 137 L N 0.772 122.070 121.223 0.125 0.000 2.354 137 L HA 0.373 4.713 4.340 -0.001 0.000 0.269 137 L C -0.597 176.298 176.870 0.042 0.000 1.005 137 L CA -1.321 53.567 54.840 0.079 0.000 0.819 137 L CB 1.797 43.891 42.059 0.059 0.000 1.311 137 L HN -0.070 nan 8.230 nan 0.000 0.423 138 D N 1.144 121.566 120.400 0.036 0.000 2.313 138 D HA 0.136 4.775 4.640 -0.001 0.000 0.247 138 D C 1.028 177.335 176.300 0.012 0.000 1.094 138 D CA -0.638 53.375 54.000 0.021 0.000 0.925 138 D CB 1.514 42.325 40.800 0.020 0.000 1.188 138 D HN 0.187 nan 8.370 nan 0.000 0.430 139 V N 1.773 121.690 119.914 0.005 0.000 2.313 139 V HA -0.340 3.779 4.120 -0.001 0.000 0.253 139 V C 2.443 178.538 176.094 0.001 0.000 1.070 139 V CA 2.543 64.842 62.300 -0.001 0.000 1.057 139 V CB -1.139 30.681 31.823 -0.004 0.000 0.653 139 V HN 0.735 nan 8.190 nan 0.000 0.450 140 T N 0.320 114.876 114.554 0.004 0.000 2.652 140 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 140 T C 1.930 176.634 174.700 0.007 0.000 1.039 140 T CA 1.826 63.929 62.100 0.004 0.000 1.153 140 T CB -0.779 68.093 68.868 0.006 0.000 0.863 140 T HN 0.668 nan 8.240 nan 0.000 0.428 141 G N 0.869 109.676 108.800 0.012 0.000 2.469 141 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 141 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 141 G C 1.713 176.621 174.900 0.013 0.000 1.150 141 G CA 0.763 45.872 45.100 0.017 0.000 0.763 141 G HN 0.402 nan 8.290 nan 0.000 0.561 142 R N -0.361 120.144 120.500 0.008 0.000 2.075 142 R HA 0.110 4.449 4.340 -0.001 0.000 0.232 142 R C 2.661 178.961 176.300 -0.001 0.000 1.126 142 R CA 0.961 57.062 56.100 0.002 0.000 0.963 142 R CB -0.277 30.019 30.300 -0.007 0.000 0.858 142 R HN 0.408 nan 8.270 nan 0.000 0.435 143 I N 0.177 120.746 120.570 -0.002 0.000 2.179 143 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 143 I C 2.528 178.645 176.117 -0.001 0.000 1.088 143 I CA 1.182 62.480 61.300 -0.004 0.000 1.357 143 I CB -0.443 37.553 38.000 -0.007 0.000 1.051 143 I HN 0.219 nan 8.210 nan 0.000 0.409 144 A N 0.266 123.088 122.820 0.002 0.000 1.917 144 A HA -0.321 3.998 4.320 -0.001 0.000 0.219 144 A C 2.242 179.831 177.584 0.008 0.000 1.182 144 A CA 2.187 54.227 52.037 0.005 0.000 0.633 144 A CB -0.680 18.326 19.000 0.010 0.000 0.819 144 A HN 0.415 nan 8.150 nan 0.000 0.448 145 Q N -0.610 119.196 119.800 0.010 0.000 2.050 145 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 145 Q C 2.110 178.117 176.000 0.011 0.000 0.980 145 Q CA 2.494 58.304 55.803 0.012 0.000 0.840 145 Q CB -0.838 27.907 28.738 0.012 0.000 0.898 145 Q HN 0.593 nan 8.270 nan 0.000 0.424 146 T N 1.008 115.567 114.554 0.008 0.000 2.674 146 T HA -0.119 4.231 4.350 -0.001 0.000 0.265 146 T C 1.744 176.454 174.700 0.018 0.000 1.039 146 T CA 1.474 63.582 62.100 0.013 0.000 1.150 146 T CB -0.381 68.492 68.868 0.009 0.000 0.864 146 T HN 0.235 nan 8.240 nan 0.000 0.427 147 L N 0.366 121.593 121.223 0.007 0.000 2.013 147 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 147 L C 2.468 179.340 176.870 0.004 0.000 1.073 147 L CA 1.058 55.897 54.840 -0.001 0.000 0.753 147 L CB -0.801 41.248 42.059 -0.016 0.000 0.890 147 L HN 0.215 nan 8.230 nan 0.000 0.432 148 L N -0.167 121.061 121.223 0.008 0.000 2.079 148 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 148 L C 2.110 178.991 176.870 0.019 0.000 1.081 148 L CA 1.940 56.788 54.840 0.014 0.000 0.752 148 L CB -1.064 41.005 42.059 0.017 0.000 0.896 148 L HN 0.325 nan 8.230 nan 0.000 0.433 149 N N -0.767 117.948 118.700 0.024 0.000 2.083 149 N HA -0.126 4.614 4.740 -0.001 0.000 0.190 149 N C 1.867 177.401 175.510 0.040 0.000 1.047 149 N CA 0.811 53.880 53.050 0.033 0.000 0.845 149 N CB -0.296 38.215 38.487 0.039 0.000 1.025 149 N HN 0.172 nan 8.380 nan 0.000 0.428 150 L N 1.060 122.313 121.223 0.050 0.000 2.137 150 L HA -0.241 4.098 4.340 -0.001 0.000 0.213 150 L C 2.408 179.286 176.870 0.012 0.000 1.085 150 L CA 0.954 55.822 54.840 0.047 0.000 0.760 150 L CB -0.622 41.467 42.059 0.048 0.000 0.893 150 L HN 0.297 nan 8.230 nan 0.000 0.434 151 A N -0.412 122.413 122.820 0.009 0.000 2.125 151 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 151 A C 2.059 179.647 177.584 0.007 0.000 1.156 151 A CA 1.318 53.355 52.037 0.001 0.000 0.671 151 A CB -0.204 18.797 19.000 0.001 0.000 0.794 151 A HN 0.398 nan 8.150 nan 0.000 0.459 152 K N -0.284 120.124 120.400 0.014 0.000 2.373 152 K HA 0.133 4.453 4.320 -0.001 0.000 0.202 152 K C -0.147 176.460 176.600 0.012 0.000 1.025 152 K CA -0.208 56.089 56.287 0.015 0.000 1.115 152 K CB 0.402 32.914 32.500 0.020 0.000 0.858 152 K HN 0.392 nan 8.250 nan 0.000 0.525 153 Q N 1.710 121.513 119.800 0.006 0.000 2.314 153 Q HA 0.052 4.392 4.340 -0.001 0.000 0.258 153 Q C -1.588 174.399 176.000 -0.022 0.000 0.954 153 Q CA -1.395 54.404 55.803 -0.006 0.000 0.890 153 Q CB 0.962 29.681 28.738 -0.031 0.000 1.210 153 Q HN 0.030 nan 8.270 nan 0.000 0.410 154 P HA -0.218 nan 4.420 nan 0.000 0.218 154 P C 0.331 177.612 177.300 -0.031 0.000 1.147 154 P CA 1.487 64.574 63.100 -0.021 0.000 0.827 154 P CB 0.240 31.928 31.700 -0.020 0.000 0.778 155 D N -1.043 119.325 120.400 -0.054 0.000 2.336 155 D HA 0.205 4.844 4.640 -0.001 0.000 0.228 155 D C 0.618 176.886 176.300 -0.052 0.000 1.120 155 D CA -0.342 53.622 54.000 -0.060 0.000 0.839 155 D CB -0.119 40.625 40.800 -0.094 0.000 0.932 155 D HN 0.089 nan 8.370 nan 0.000 0.509 156 A N 0.405 123.202 122.820 -0.037 0.000 2.272 156 A HA 0.602 4.921 4.320 -0.001 0.000 0.275 156 A C 0.089 177.667 177.584 -0.010 0.000 1.096 156 A CA -0.406 51.615 52.037 -0.026 0.000 0.822 156 A CB 0.632 19.623 19.000 -0.016 0.000 1.088 156 A HN 0.240 nan 8.150 nan 0.000 0.495 157 M N 0.958 120.559 119.600 0.002 0.000 2.456 157 M HA 0.321 4.801 4.480 -0.001 0.000 0.324 157 M C 0.433 176.760 176.300 0.046 0.000 1.124 157 M CA -0.443 54.868 55.300 0.020 0.000 0.959 157 M CB 2.194 34.808 32.600 0.023 0.000 1.692 157 M HN 0.872 nan 8.290 nan 0.000 0.444 158 T N -1.009 113.573 114.554 0.046 0.000 2.930 158 T HA 0.249 4.599 4.350 -0.001 0.000 0.306 158 T C -0.737 174.026 174.700 0.106 0.000 1.045 158 T CA -0.020 62.117 62.100 0.062 0.000 1.134 158 T CB 0.415 69.303 68.868 0.033 0.000 0.961 158 T HN 0.777 nan 8.240 nan 0.000 0.545 159 H N 2.977 122.056 119.070 0.016 0.000 2.806 159 H HA 0.425 4.981 4.556 -0.001 0.000 0.367 159 H C -1.905 173.445 175.328 0.038 0.000 1.136 159 H CA -1.885 54.177 56.048 0.023 0.000 1.178 159 H CB 2.120 31.897 29.762 0.025 0.000 1.718 159 H HN 0.371 nan 8.280 nan 0.000 0.540 160 P HA -0.198 nan 4.420 nan 0.000 0.218 160 P C -0.130 177.140 177.300 -0.051 0.000 1.152 160 P CA 1.531 64.454 63.100 -0.294 0.000 0.857 160 P CB 0.433 31.906 31.700 -0.378 0.000 0.787 161 D N -1.195 119.318 120.400 0.189 0.000 2.402 161 D HA 0.315 4.954 4.640 -0.001 0.000 0.216 161 D C 1.394 177.924 176.300 0.384 0.000 1.128 161 D CA 0.485 54.693 54.000 0.346 0.000 0.833 161 D CB 1.189 42.275 40.800 0.477 0.000 0.971 161 D HN 0.282 nan 8.370 nan 0.000 0.503 162 G N 0.364 109.355 108.800 0.318 0.000 2.534 162 G HA2 0.204 4.164 3.960 -0.001 0.000 0.142 162 G HA3 0.204 4.164 3.960 -0.001 0.000 0.142 162 G C -1.569 173.428 174.900 0.161 0.000 1.178 162 G CA -0.701 44.521 45.100 0.204 0.000 1.037 162 G HN 0.011 nan 8.290 nan 0.000 0.474 163 M N 0.927 120.578 119.600 0.086 0.000 2.598 163 M HA 0.702 5.182 4.480 -0.001 0.000 0.317 163 M C -0.497 175.799 176.300 -0.007 0.000 1.179 163 M CA -0.782 54.550 55.300 0.052 0.000 0.936 163 M CB 1.982 34.598 32.600 0.025 0.000 1.713 163 M HN 0.610 nan 8.290 nan 0.000 0.460 164 Q N 3.906 123.703 119.800 -0.004 0.000 2.356 164 Q HA 0.777 5.116 4.340 -0.001 0.000 0.270 164 Q C -1.757 174.215 176.000 -0.047 0.000 1.058 164 Q CA -0.667 55.098 55.803 -0.063 0.000 0.802 164 Q CB 2.027 30.743 28.738 -0.037 0.000 1.303 164 Q HN 0.869 nan 8.270 nan 0.000 0.444 165 I N -0.454 120.078 120.570 -0.064 0.000 2.828 165 I HA 0.605 4.774 4.170 -0.001 0.000 0.302 165 I C -1.254 174.834 176.117 -0.047 0.000 1.101 165 I CA -1.067 60.203 61.300 -0.050 0.000 1.031 165 I CB 2.292 40.264 38.000 -0.046 0.000 1.231 165 I HN 0.260 nan 8.210 nan 0.000 0.427 166 K N 5.866 126.240 120.400 -0.043 0.000 2.449 166 K HA 0.671 4.991 4.320 -0.001 0.000 0.257 166 K C -1.261 175.319 176.600 -0.034 0.000 0.989 166 K CA -0.339 55.927 56.287 -0.035 0.000 0.916 166 K CB 2.085 34.565 32.500 -0.033 0.000 1.136 166 K HN 0.799 nan 8.250 nan 0.000 0.439 167 I N 0.706 121.263 120.570 -0.023 0.000 2.908 167 I HA 0.211 4.380 4.170 -0.001 0.000 0.300 167 I C -0.457 175.655 176.117 -0.008 0.000 1.385 167 I CA -0.446 60.848 61.300 -0.010 0.000 1.004 167 I CB 2.450 40.453 38.000 0.006 0.000 1.309 167 I HN 0.609 nan 8.210 nan 0.000 0.449 168 T N 2.145 116.697 114.554 -0.002 0.000 2.902 168 T HA 0.445 4.794 4.350 -0.001 0.000 0.280 168 T C 0.892 175.588 174.700 -0.007 0.000 0.992 168 T CA -0.435 61.660 62.100 -0.007 0.000 1.015 168 T CB 1.575 70.439 68.868 -0.008 0.000 1.044 168 T HN 0.694 nan 8.240 nan 0.000 0.520 169 R N 0.150 120.643 120.500 -0.013 0.000 2.092 169 R HA 0.005 4.344 4.340 -0.001 0.000 0.231 169 R C 2.700 178.992 176.300 -0.013 0.000 1.119 169 R CA 1.304 57.395 56.100 -0.014 0.000 0.970 169 R CB -0.687 29.602 30.300 -0.018 0.000 0.864 169 R HN 0.768 nan 8.270 nan 0.000 0.440 170 Q N 0.691 120.483 119.800 -0.013 0.000 1.975 170 Q HA -0.217 4.123 4.340 -0.001 0.000 0.205 170 Q C 1.976 177.969 176.000 -0.012 0.000 0.990 170 Q CA 2.019 57.812 55.803 -0.015 0.000 0.845 170 Q CB -0.077 28.651 28.738 -0.017 0.000 0.913 170 Q HN 0.364 nan 8.270 nan 0.000 0.420 171 E N -0.200 119.999 120.200 -0.003 0.000 2.038 171 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 171 E C 1.984 178.587 176.600 0.006 0.000 1.000 171 E CA 1.422 57.827 56.400 0.009 0.000 0.803 171 E CB -0.211 29.512 29.700 0.038 0.000 0.750 171 E HN 0.424 nan 8.360 nan 0.000 0.448 172 I N 0.431 121.006 120.570 0.008 0.000 2.236 172 I HA -0.263 3.906 4.170 -0.001 0.000 0.249 172 I C 2.392 178.501 176.117 -0.013 0.000 1.102 172 I CA 1.302 62.604 61.300 0.003 0.000 1.365 172 I CB -0.478 37.521 38.000 -0.001 0.000 1.051 172 I HN 0.234 nan 8.210 nan 0.000 0.420 173 G N -0.367 108.423 108.800 -0.017 0.000 2.534 173 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 173 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 173 G C 1.399 176.280 174.900 -0.030 0.000 1.128 173 G CA 0.066 45.153 45.100 -0.022 0.000 0.784 173 G HN 0.450 nan 8.290 nan 0.000 0.542 174 Q N -0.616 119.164 119.800 -0.033 0.000 2.365 174 Q HA 0.334 4.674 4.340 -0.001 0.000 0.203 174 Q C 1.520 177.480 176.000 -0.066 0.000 0.929 174 Q CA 0.040 55.815 55.803 -0.046 0.000 0.948 174 Q CB 0.261 28.973 28.738 -0.045 0.000 1.043 174 Q HN 0.549 nan 8.270 nan 0.000 0.505 175 I N -1.407 119.126 120.570 -0.061 0.000 4.433 175 I HA -0.024 4.145 4.170 -0.001 0.000 0.322 175 I C 1.440 177.520 176.117 -0.061 0.000 1.284 175 I CA 0.288 61.539 61.300 -0.081 0.000 1.269 175 I CB 0.982 38.935 38.000 -0.078 0.000 1.219 175 I HN 0.014 nan 8.210 nan 0.000 0.436 176 V N -1.731 118.157 119.914 -0.044 0.000 3.605 176 V HA 0.535 4.654 4.120 -0.001 0.000 0.284 176 V C 0.941 177.014 176.094 -0.036 0.000 1.386 176 V CA 0.206 62.484 62.300 -0.036 0.000 1.053 176 V CB -0.319 31.489 31.823 -0.025 0.000 0.857 176 V HN 0.382 nan 8.190 nan 0.000 0.436 177 G N 1.212 109.990 108.800 -0.038 0.000 2.547 177 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.226 177 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.226 177 G C -0.160 174.723 174.900 -0.028 0.000 0.871 177 G CA 0.428 45.508 45.100 -0.034 0.000 1.142 177 G HN 2.353 nan 8.290 nan 0.000 0.362 178 C N -0.177 119.108 119.300 -0.025 0.000 3.037 178 C HA 0.883 5.343 4.460 -0.001 0.000 0.335 178 C C 0.498 175.476 174.990 -0.020 0.000 1.333 178 C CA 0.000 59.006 59.018 -0.020 0.000 1.211 178 C CB 1.146 28.876 27.740 -0.018 0.000 1.377 178 C HN 2.362 nan 8.230 nan 0.000 0.451 179 S N 0.805 116.495 115.700 -0.017 0.000 2.632 179 S HA 0.448 4.917 4.470 -0.001 0.000 0.267 179 S C 1.218 175.808 174.600 -0.017 0.000 1.276 179 S CA 0.092 58.282 58.200 -0.017 0.000 0.998 179 S CB 0.797 63.988 63.200 -0.016 0.000 0.953 179 S HN 1.304 nan 8.310 nan 0.000 0.547 180 R N 0.672 121.161 120.500 -0.018 0.000 2.096 180 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 180 R C 1.335 177.625 176.300 -0.017 0.000 1.127 180 R CA 1.607 57.697 56.100 -0.017 0.000 0.968 180 R CB -0.842 29.448 30.300 -0.018 0.000 0.861 180 R HN 0.647 nan 8.270 nan 0.000 0.440 181 E N 0.992 121.183 120.200 -0.015 0.000 2.097 181 E HA -0.137 4.212 4.350 -0.001 0.000 0.196 181 E C 2.000 178.592 176.600 -0.014 0.000 1.000 181 E CA 2.455 58.846 56.400 -0.015 0.000 0.804 181 E CB -0.375 29.317 29.700 -0.013 0.000 0.740 181 E HN 0.501 nan 8.360 nan 0.000 0.454 182 T N -0.313 114.232 114.554 -0.014 0.000 2.857 182 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 182 T C 2.015 176.707 174.700 -0.014 0.000 1.048 182 T CA 0.955 63.047 62.100 -0.013 0.000 1.139 182 T CB -0.250 68.611 68.868 -0.012 0.000 0.874 182 T HN -0.025 nan 8.240 nan 0.000 0.455 183 V N 1.697 121.601 119.914 -0.015 0.000 2.515 183 V HA -0.041 4.078 4.120 -0.001 0.000 0.250 183 V C 2.844 178.926 176.094 -0.020 0.000 1.058 183 V CA 1.774 64.064 62.300 -0.017 0.000 1.064 183 V CB -1.370 30.443 31.823 -0.017 0.000 0.675 183 V HN 0.598 nan 8.190 nan 0.000 0.461 184 G N 0.166 108.954 108.800 -0.020 0.000 2.414 184 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.215 184 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.215 184 G C 1.729 176.615 174.900 -0.023 0.000 1.188 184 G CA 0.672 45.758 45.100 -0.023 0.000 0.783 184 G HN 0.423 nan 8.290 nan 0.000 0.537 185 R N 0.118 120.607 120.500 -0.019 0.000 2.080 185 R HA -0.005 4.335 4.340 -0.001 0.000 0.236 185 R C 2.608 178.899 176.300 -0.016 0.000 1.137 185 R CA 1.506 57.596 56.100 -0.016 0.000 0.943 185 R CB -0.545 29.748 30.300 -0.013 0.000 0.846 185 R HN 0.366 nan 8.270 nan 0.000 0.431 186 I N 0.576 121.138 120.570 -0.014 0.000 2.264 186 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 186 I C 2.135 178.242 176.117 -0.016 0.000 1.111 186 I CA 0.825 62.117 61.300 -0.012 0.000 1.382 186 I CB -0.293 37.701 38.000 -0.010 0.000 1.060 186 I HN 0.118 nan 8.210 nan 0.000 0.418 187 L N 1.176 122.386 121.223 -0.022 0.000 2.012 187 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 187 L C 2.480 179.330 176.870 -0.033 0.000 1.073 187 L CA 1.897 56.718 54.840 -0.031 0.000 0.748 187 L CB -0.808 41.228 42.059 -0.038 0.000 0.891 187 L HN 0.123 nan 8.230 nan 0.000 0.431 188 K N -0.709 119.672 120.400 -0.032 0.000 2.147 188 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 188 K C 1.932 178.521 176.600 -0.018 0.000 1.049 188 K CA 1.636 57.904 56.287 -0.031 0.000 0.936 188 K CB -0.195 32.288 32.500 -0.029 0.000 0.722 188 K HN 0.327 nan 8.250 nan 0.000 0.446 189 M N -0.311 119.281 119.600 -0.012 0.000 2.200 189 M HA -0.037 4.442 4.480 -0.001 0.000 0.265 189 M C 1.912 178.214 176.300 0.002 0.000 1.066 189 M CA 1.145 56.443 55.300 -0.004 0.000 1.127 189 M CB -0.229 32.370 32.600 -0.003 0.000 1.379 189 M HN 0.023 nan 8.290 nan 0.000 0.420 190 L N 0.019 121.240 121.223 -0.002 0.000 2.275 190 L HA -0.163 4.176 4.340 -0.001 0.000 0.215 190 L C 2.444 179.323 176.870 0.015 0.000 1.119 190 L CA 1.065 55.907 54.840 0.005 0.000 0.790 190 L CB -0.465 41.589 42.059 -0.007 0.000 0.919 190 L HN 0.422 nan 8.230 nan 0.000 0.443 191 E N -0.004 120.198 120.200 0.004 0.000 2.086 191 E HA -0.184 4.165 4.350 -0.001 0.000 0.190 191 E C 1.505 178.128 176.600 0.039 0.000 0.975 191 E CA 0.620 57.032 56.400 0.019 0.000 0.813 191 E CB 0.259 29.950 29.700 -0.016 0.000 0.768 191 E HN 0.346 nan 8.360 nan 0.000 0.457 192 D N 0.963 121.375 120.400 0.020 0.000 2.158 192 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 192 D C 1.043 177.362 176.300 0.031 0.000 0.995 192 D CA 1.128 55.141 54.000 0.021 0.000 0.846 192 D CB -0.069 40.738 40.800 0.011 0.000 0.941 192 D HN 0.299 nan 8.370 nan 0.000 0.456 193 Q N 0.286 120.107 119.800 0.036 0.000 2.253 193 Q HA 0.085 4.424 4.340 -0.001 0.000 0.210 193 Q C -0.341 175.698 176.000 0.065 0.000 0.907 193 Q CA -0.270 55.557 55.803 0.040 0.000 0.948 193 Q CB -0.003 28.755 28.738 0.033 0.000 1.033 193 Q HN 0.090 nan 8.270 nan 0.000 0.471 194 N N 0.110 118.864 118.700 0.091 0.000 2.708 194 N HA -0.220 4.520 4.740 -0.001 0.000 0.251 194 N C -0.038 175.617 175.510 0.241 0.000 1.017 194 N CA 0.698 53.837 53.050 0.150 0.000 0.742 194 N CB -1.057 37.458 38.487 0.047 0.000 0.943 194 N HN 0.404 nan 8.380 nan 0.000 0.539 195 L N -1.151 120.200 121.223 0.214 0.000 2.408 195 L HA 0.331 4.670 4.340 -0.001 0.000 0.215 195 L C 1.152 178.123 176.870 0.168 0.000 1.081 195 L CA 0.451 55.415 54.840 0.207 0.000 0.840 195 L CB 0.136 42.249 42.059 0.090 0.000 1.002 195 L HN 0.397 nan 8.230 nan 0.000 0.468 196 I N -5.997 114.581 120.570 0.014 0.000 3.181 196 I HA 0.497 4.667 4.170 -0.001 0.000 0.311 196 I C -0.975 174.971 176.117 -0.286 0.000 1.287 196 I CA -0.688 60.401 61.300 -0.352 0.000 0.958 196 I CB 2.297 40.170 38.000 -0.212 0.000 1.294 196 I HN -0.330 nan 8.210 nan 0.000 0.467 197 S N 2.172 117.628 115.700 -0.407 0.000 2.647 197 S HA 0.858 5.327 4.470 -0.001 0.000 0.300 197 S C -0.817 173.710 174.600 -0.122 0.000 1.129 197 S CA -0.155 57.952 58.200 -0.155 0.000 1.029 197 S CB 1.338 64.505 63.200 -0.056 0.000 1.007 197 S HN 1.119 nan 8.310 nan 0.000 0.484 198 A N 4.480 127.222 122.820 -0.130 0.000 2.293 198 A HA 0.656 4.975 4.320 -0.001 0.000 0.312 198 A C -1.211 176.243 177.584 -0.217 0.000 1.309 198 A CA -0.536 51.426 52.037 -0.125 0.000 0.839 198 A CB 0.212 19.143 19.000 -0.115 0.000 1.155 198 A HN 0.938 nan 8.150 nan 0.000 0.501 199 H N 1.444 120.481 119.070 -0.054 0.000 2.685 199 H HA 0.541 5.096 4.556 -0.001 0.000 0.307 199 H C 1.116 176.425 175.328 -0.032 0.000 1.017 199 H CA 0.954 56.982 56.048 -0.033 0.000 1.237 199 H CB 1.396 31.142 29.762 -0.026 0.000 1.409 199 H HN 1.345 nan 8.280 nan 0.000 0.488 200 G N 2.523 111.343 108.800 0.034 0.000 2.583 200 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.292 200 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.292 200 G C 1.107 176.009 174.900 0.003 0.000 1.203 200 G CA 0.510 45.622 45.100 0.020 0.000 0.987 200 G HN 0.596 nan 8.290 nan 0.000 0.554 201 K N 0.402 120.804 120.400 0.003 0.000 2.400 201 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 201 K C 0.648 177.240 176.600 -0.013 0.000 1.033 201 K CA 0.899 57.181 56.287 -0.008 0.000 1.021 201 K CB -0.105 32.390 32.500 -0.008 0.000 0.808 201 K HN 0.434 nan 8.250 nan 0.000 0.505 202 T N 1.554 116.107 114.554 -0.003 0.000 2.749 202 T HA 0.350 4.699 4.350 -0.001 0.000 0.295 202 T C -0.149 174.532 174.700 -0.031 0.000 0.936 202 T CA -0.114 61.976 62.100 -0.016 0.000 1.060 202 T CB 0.813 69.679 68.868 -0.004 0.000 0.904 202 T HN 0.033 nan 8.240 nan 0.000 0.500 203 I N 3.304 123.832 120.570 -0.069 0.000 2.466 203 I HA 0.381 4.550 4.170 -0.001 0.000 0.289 203 I C -0.504 175.504 176.117 -0.181 0.000 1.026 203 I CA -1.119 60.115 61.300 -0.109 0.000 1.078 203 I CB 2.108 40.052 38.000 -0.094 0.000 1.249 203 I HN 0.250 nan 8.210 nan 0.000 0.429 204 V N 7.034 126.778 119.914 -0.284 0.000 2.370 204 V HA 0.263 4.383 4.120 -0.001 0.000 0.279 204 V C 0.088 175.906 176.094 -0.461 0.000 1.029 204 V CA -0.639 61.407 62.300 -0.424 0.000 0.870 204 V CB 1.818 33.247 31.823 -0.656 0.000 0.984 204 V HN 0.394 nan 8.190 nan 0.000 0.451 205 V N 6.409 126.152 119.914 -0.285 0.000 2.320 205 V HA 0.278 4.398 4.120 -0.001 0.000 0.265 205 V C -0.336 175.700 176.094 -0.097 0.000 1.048 205 V CA -0.738 61.443 62.300 -0.198 0.000 0.865 205 V CB 0.164 31.938 31.823 -0.081 0.000 1.043 205 V HN 0.676 nan 8.190 nan 0.000 0.474 206 Y N 3.264 123.565 120.300 0.002 0.000 2.717 206 Y HA 0.277 4.827 4.550 -0.001 0.000 0.330 206 Y C 1.429 177.346 175.900 0.030 0.000 1.217 206 Y CA 0.628 58.745 58.100 0.027 0.000 1.506 206 Y CB 0.010 38.485 38.460 0.025 0.000 1.268 206 Y HN 0.721 nan 8.280 nan 0.000 0.561 207 G N 0.000 108.931 108.800 0.219 0.000 5.446 207 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 207 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 207 G CA 0.000 45.175 45.100 0.125 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925