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 2vzj_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYSIVAISGS PSRNSTTAKL AEYALAHVLA RSDSQGRHIH VIDLDPKALL DATA SEQUENCE RGDLSNAKLK EAVDATCNAD GLIVATPIYK ASYTGLLKAF LDILPQFALA DATA SEQUENCE GKAALPLATG GSPAHVLALD YGLRPVLHSM GVRHVVQSFF LVQSQFXXXX DATA SEQUENCE XKLAVEDDVA SQLNNAIDHF RLSLSSEPST RHLGHPRPSL DA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.538 174.700 -0.270 0.000 1.109 2 T CA 0.000 61.946 62.100 -0.257 0.000 1.349 2 T CB 0.000 68.802 68.868 -0.109 0.000 0.612 3 Y N 0.899 121.182 120.300 -0.029 0.000 2.352 3 Y HA 0.633 5.184 4.550 0.001 0.000 0.326 3 Y C 0.948 176.839 175.900 -0.015 0.000 1.166 3 Y CA -0.664 57.417 58.100 -0.031 0.000 1.182 3 Y CB 1.518 39.945 38.460 -0.056 0.000 1.216 3 Y HN 0.548 nan 8.280 nan 0.000 0.474 4 S N 3.777 119.587 115.700 0.182 0.000 2.498 4 S HA 0.514 4.985 4.470 0.001 0.000 0.324 4 S C -1.050 173.615 174.600 0.109 0.000 1.071 4 S CA -0.704 57.564 58.200 0.113 0.000 1.113 4 S CB -0.279 62.970 63.200 0.082 0.000 0.976 4 S HN 0.430 nan 8.310 nan 0.000 0.462 5 I N 5.413 126.041 120.570 0.097 0.000 2.353 5 I HA 0.416 4.586 4.170 0.001 0.000 0.293 5 I C -0.231 175.933 176.117 0.078 0.000 0.992 5 I CA -0.748 60.613 61.300 0.102 0.000 1.268 5 I CB 1.324 39.386 38.000 0.104 0.000 1.387 5 I HN 0.325 nan 8.210 nan 0.000 0.478 6 V N 5.802 125.757 119.914 0.069 0.000 2.409 6 V HA 0.614 4.734 4.120 0.001 0.000 0.291 6 V C 0.450 176.518 176.094 -0.044 0.000 1.020 6 V CA -0.753 61.561 62.300 0.025 0.000 0.848 6 V CB 1.597 33.448 31.823 0.046 0.000 0.990 6 V HN 0.884 nan 8.190 nan 0.000 0.430 7 A N 6.408 129.154 122.820 -0.123 0.000 2.316 7 A HA 0.880 5.201 4.320 0.001 0.000 0.284 7 A C -0.510 176.942 177.584 -0.220 0.000 1.115 7 A CA -0.346 51.526 52.037 -0.275 0.000 0.812 7 A CB 0.406 19.058 19.000 -0.581 0.000 1.064 7 A HN 0.786 nan 8.150 nan 0.000 0.489 8 I N 2.240 122.684 120.570 -0.209 0.000 2.503 8 I HA 0.244 4.415 4.170 0.001 0.000 0.282 8 I C -0.112 175.917 176.117 -0.148 0.000 1.059 8 I CA -0.172 61.028 61.300 -0.167 0.000 1.081 8 I CB 2.046 39.971 38.000 -0.124 0.000 1.210 8 I HN 0.669 nan 8.210 nan 0.000 0.450 9 S N 2.842 118.478 115.700 -0.108 0.000 2.537 9 S HA 0.748 5.218 4.470 0.001 0.000 0.301 9 S C 0.439 174.998 174.600 -0.068 0.000 1.092 9 S CA -0.545 57.618 58.200 -0.063 0.000 1.048 9 S CB 2.077 65.294 63.200 0.028 0.000 1.053 9 S HN 0.776 nan 8.310 nan 0.000 0.501 10 G N 0.143 108.908 108.800 -0.060 0.000 3.839 10 G HA2 0.274 4.234 3.960 0.001 0.000 0.286 10 G HA3 0.274 4.234 3.960 0.001 0.000 0.286 10 G C 0.116 174.959 174.900 -0.095 0.000 1.005 10 G CA -0.311 44.749 45.100 -0.066 0.000 0.824 10 G HN 0.735 nan 8.290 nan 0.000 0.489 11 S N 1.632 117.282 115.700 -0.084 0.000 2.549 11 S HA 0.287 4.758 4.470 0.001 0.000 0.283 11 S C -0.746 173.820 174.600 -0.056 0.000 1.320 11 S CA -0.847 57.285 58.200 -0.113 0.000 1.058 11 S CB 1.426 64.603 63.200 -0.039 0.000 0.882 11 S HN 0.159 nan 8.310 nan 0.000 0.498 12 P HA 0.088 nan 4.420 nan 0.000 0.249 12 P C -0.091 177.244 177.300 0.059 0.000 1.229 12 P CA -0.015 63.099 63.100 0.024 0.000 0.788 12 P CB -0.067 31.669 31.700 0.060 0.000 1.072 13 S N -0.326 115.413 115.700 0.064 0.000 2.565 13 S HA 0.504 4.975 4.470 0.001 0.000 0.290 13 S C 0.106 174.731 174.600 0.041 0.000 1.150 13 S CA -0.781 57.460 58.200 0.069 0.000 1.058 13 S CB 1.512 64.772 63.200 0.099 0.000 1.032 13 S HN -0.116 nan 8.310 nan 0.000 0.510 14 R N 1.658 122.178 120.500 0.032 0.000 2.490 14 R HA 0.323 4.664 4.340 0.001 0.000 0.280 14 R C 0.283 176.595 176.300 0.020 0.000 1.077 14 R CA 0.045 56.154 56.100 0.015 0.000 1.065 14 R CB -0.077 30.229 30.300 0.009 0.000 1.003 14 R HN 0.895 nan 8.270 nan 0.000 0.470 15 N N 0.262 118.970 118.700 0.013 0.000 2.754 15 N HA -0.208 4.533 4.740 0.001 0.000 0.248 15 N C -0.993 174.535 175.510 0.029 0.000 1.093 15 N CA 0.908 53.968 53.050 0.018 0.000 0.699 15 N CB -0.840 37.655 38.487 0.013 0.000 1.016 15 N HN 0.564 nan 8.380 nan 0.000 0.552 16 S N -0.727 114.996 115.700 0.038 0.000 2.555 16 S HA 0.070 4.541 4.470 0.001 0.000 0.293 16 S C 1.573 176.199 174.600 0.042 0.000 1.248 16 S CA 0.702 58.928 58.200 0.044 0.000 1.096 16 S CB 0.365 63.596 63.200 0.053 0.000 0.881 16 S HN 0.344 nan 8.310 nan 0.000 0.498 17 T N 5.035 119.607 114.554 0.030 0.000 2.821 17 T HA -0.088 4.262 4.350 0.001 0.000 0.267 17 T C 1.929 176.641 174.700 0.020 0.000 1.046 17 T CA 1.933 64.044 62.100 0.019 0.000 1.139 17 T CB -0.482 68.387 68.868 0.001 0.000 0.871 17 T HN 0.785 nan 8.240 nan 0.000 0.454 18 T N 2.135 116.698 114.554 0.014 0.000 2.720 18 T HA -0.114 4.237 4.350 0.001 0.000 0.268 18 T C 2.381 177.103 174.700 0.038 0.000 1.037 18 T CA 1.248 63.353 62.100 0.008 0.000 1.144 18 T CB -0.551 68.311 68.868 -0.009 0.000 0.864 18 T HN 0.449 nan 8.240 nan 0.000 0.444 19 A N 1.707 124.571 122.820 0.073 0.000 1.902 19 A HA -0.148 4.173 4.320 0.001 0.000 0.217 19 A C 2.261 179.955 177.584 0.184 0.000 1.181 19 A CA 1.681 53.809 52.037 0.152 0.000 0.623 19 A CB -0.458 18.646 19.000 0.173 0.000 0.818 19 A HN 0.492 nan 8.150 nan 0.000 0.443 20 K N -0.527 119.946 120.400 0.121 0.000 2.097 20 K HA -0.005 4.316 4.320 0.001 0.000 0.206 20 K C 1.928 178.594 176.600 0.110 0.000 1.049 20 K CA 1.153 57.508 56.287 0.113 0.000 0.933 20 K CB -0.306 32.237 32.500 0.070 0.000 0.717 20 K HN 0.463 nan 8.250 nan 0.000 0.442 21 L N 0.491 121.758 121.223 0.074 0.000 2.027 21 L HA -0.173 4.168 4.340 0.001 0.000 0.206 21 L C 2.419 179.333 176.870 0.074 0.000 1.074 21 L CA 1.239 56.125 54.840 0.076 0.000 0.745 21 L CB -0.429 41.661 42.059 0.052 0.000 0.898 21 L HN 0.217 nan 8.230 nan 0.000 0.433 22 A N -0.499 122.322 122.820 0.001 0.000 1.933 22 A HA -0.271 4.050 4.320 0.001 0.000 0.218 22 A C 2.061 179.553 177.584 -0.152 0.000 1.175 22 A CA 1.905 53.859 52.037 -0.137 0.000 0.628 22 A CB -0.448 18.377 19.000 -0.291 0.000 0.814 22 A HN 0.456 nan 8.150 nan 0.000 0.444 23 E N -1.254 118.949 120.200 0.006 0.000 2.152 23 E HA -0.154 4.196 4.350 0.001 0.000 0.192 23 E C 1.686 178.327 176.600 0.068 0.000 0.983 23 E CA 1.293 57.736 56.400 0.072 0.000 0.818 23 E CB -0.527 29.303 29.700 0.218 0.000 0.758 23 E HN 0.679 nan 8.360 nan 0.000 0.467 24 Y N 0.405 120.707 120.300 0.003 0.000 2.145 24 Y HA -0.165 4.386 4.550 0.001 0.000 0.286 24 Y C 2.077 177.982 175.900 0.008 0.000 1.145 24 Y CA 2.124 60.230 58.100 0.010 0.000 1.148 24 Y CB -0.765 37.691 38.460 -0.007 0.000 0.981 24 Y HN 0.083 nan 8.280 nan 0.000 0.507 25 A N 0.227 123.004 122.820 -0.071 0.000 1.908 25 A HA -0.210 4.110 4.320 0.001 0.000 0.218 25 A C 2.205 179.715 177.584 -0.123 0.000 1.181 25 A CA 1.897 53.842 52.037 -0.153 0.000 0.627 25 A CB -1.260 17.681 19.000 -0.098 0.000 0.818 25 A HN 0.574 nan 8.150 nan 0.000 0.445 26 L N -0.477 120.683 121.223 -0.105 0.000 2.056 26 L HA 0.021 4.362 4.340 0.001 0.000 0.207 26 L C 2.647 179.492 176.870 -0.043 0.000 1.078 26 L CA 2.064 56.868 54.840 -0.060 0.000 0.749 26 L CB -0.699 41.307 42.059 -0.087 0.000 0.901 26 L HN 0.325 nan 8.230 nan 0.000 0.433 27 A N -1.568 121.207 122.820 -0.075 0.000 1.930 27 A HA -0.262 4.058 4.320 0.001 0.000 0.217 27 A C 2.373 179.887 177.584 -0.117 0.000 1.175 27 A CA 1.595 53.584 52.037 -0.081 0.000 0.627 27 A CB -1.025 17.926 19.000 -0.082 0.000 0.815 27 A HN 0.690 nan 8.150 nan 0.000 0.443 28 H N 0.108 118.994 119.070 -0.307 0.000 2.321 28 H HA -0.094 4.463 4.556 0.001 0.000 0.300 28 H C 2.075 177.318 175.328 -0.142 0.000 1.087 28 H CA 2.135 58.010 56.048 -0.288 0.000 1.319 28 H CB -0.132 29.374 29.762 -0.428 0.000 1.379 28 H HN 0.229 nan 8.280 nan 0.000 0.501 29 V N 1.571 121.533 119.914 0.079 0.000 2.295 29 V HA -0.250 3.871 4.120 0.001 0.000 0.246 29 V C 2.996 179.089 176.094 -0.000 0.000 1.049 29 V CA 1.511 63.844 62.300 0.056 0.000 1.024 29 V CB -0.594 31.277 31.823 0.080 0.000 0.648 29 V HN 0.335 nan 8.190 nan 0.000 0.447 30 L N 0.236 121.455 121.223 -0.007 0.000 2.217 30 L HA -0.039 4.301 4.340 0.001 0.000 0.211 30 L C 2.581 179.435 176.870 -0.027 0.000 1.107 30 L CA 1.303 56.140 54.840 -0.004 0.000 0.783 30 L CB -0.860 41.201 42.059 0.003 0.000 0.919 30 L HN 0.373 nan 8.230 nan 0.000 0.442 31 A N 0.180 122.961 122.820 -0.066 0.000 2.168 31 A HA -0.076 4.244 4.320 0.001 0.000 0.215 31 A C 2.126 179.659 177.584 -0.086 0.000 1.152 31 A CA 0.945 52.930 52.037 -0.086 0.000 0.716 31 A CB -0.247 18.669 19.000 -0.141 0.000 0.794 31 A HN 0.395 nan 8.150 nan 0.000 0.465 32 R N -0.699 119.756 120.500 -0.074 0.000 2.531 32 R HA 0.175 4.515 4.340 0.001 0.000 0.316 32 R C -0.379 175.913 176.300 -0.014 0.000 0.955 32 R CA 0.661 56.727 56.100 -0.056 0.000 1.120 32 R CB 0.711 30.964 30.300 -0.078 0.000 1.361 32 R HN 0.500 nan 8.270 nan 0.000 0.534 33 S N -0.944 114.762 115.700 0.009 0.000 2.661 33 S HA 0.224 4.695 4.470 0.001 0.000 0.285 33 S C -0.999 173.649 174.600 0.079 0.000 1.138 33 S CA -1.028 57.211 58.200 0.065 0.000 0.855 33 S CB 2.091 65.342 63.200 0.085 0.000 1.136 33 S HN -0.048 nan 8.310 nan 0.000 0.484 34 D N 1.197 121.661 120.400 0.105 0.000 2.551 34 D HA 0.449 5.090 4.640 0.001 0.000 0.223 34 D C -0.661 175.686 176.300 0.079 0.000 1.144 34 D CA 0.290 54.314 54.000 0.040 0.000 1.025 34 D CB -0.544 40.233 40.800 -0.039 0.000 1.085 34 D HN 0.445 nan 8.370 nan 0.000 0.506 35 S N 1.669 117.428 115.700 0.098 0.000 2.599 35 S HA 0.479 4.949 4.470 0.001 0.000 0.294 35 S C -0.498 174.139 174.600 0.063 0.000 1.094 35 S CA -0.908 57.365 58.200 0.121 0.000 0.931 35 S CB 2.180 65.461 63.200 0.135 0.000 1.093 35 S HN 0.313 nan 8.310 nan 0.000 0.488 36 Q N 0.103 119.942 119.800 0.065 0.000 2.345 36 Q HA 0.724 5.065 4.340 0.001 0.000 0.268 36 Q C -0.323 175.711 176.000 0.055 0.000 1.054 36 Q CA -0.869 54.963 55.803 0.047 0.000 0.835 36 Q CB 2.285 31.046 28.738 0.038 0.000 1.339 36 Q HN 0.837 nan 8.270 nan 0.000 0.447 37 G N 0.990 109.818 108.800 0.048 0.000 2.694 37 G HA2 0.722 4.683 3.960 0.001 0.000 0.290 37 G HA3 0.722 4.683 3.960 0.001 0.000 0.290 37 G C -1.272 173.660 174.900 0.053 0.000 1.386 37 G CA -0.655 44.475 45.100 0.050 0.000 0.872 37 G HN 0.432 nan 8.290 nan 0.000 0.475 38 R N -0.561 119.973 120.500 0.056 0.000 2.808 38 R HA 0.485 4.826 4.340 0.001 0.000 0.272 38 R C -1.689 174.669 176.300 0.097 0.000 0.995 38 R CA -1.041 55.103 56.100 0.074 0.000 0.917 38 R CB 2.414 32.751 30.300 0.062 0.000 1.217 38 R HN 0.538 nan 8.270 nan 0.000 0.471 39 H N 2.519 121.579 119.070 -0.016 0.000 2.991 39 H HA 0.354 4.911 4.556 0.001 0.000 0.304 39 H C -0.884 174.377 175.328 -0.112 0.000 1.040 39 H CA -0.859 55.129 56.048 -0.100 0.000 1.410 39 H CB 0.486 30.196 29.762 -0.087 0.000 1.529 39 H HN 0.513 nan 8.280 nan 0.000 0.509 40 I N 6.173 126.776 120.570 0.055 0.000 2.347 40 I HA 0.048 4.218 4.170 0.001 0.000 0.294 40 I C 0.371 176.391 176.117 -0.162 0.000 1.090 40 I CA -0.039 61.206 61.300 -0.091 0.000 1.314 40 I CB 0.136 37.972 38.000 -0.273 0.000 1.423 40 I HN 0.445 nan 8.210 nan 0.000 0.503 41 H N 6.329 125.303 119.070 -0.160 0.000 2.705 41 H HA 0.120 4.676 4.556 0.001 0.000 0.291 41 H C 0.981 176.209 175.328 -0.166 0.000 1.085 41 H CA -0.499 55.452 56.048 -0.161 0.000 1.357 41 H CB 1.749 31.389 29.762 -0.204 0.000 1.419 41 H HN 0.432 nan 8.280 nan 0.000 0.462 42 V N 4.153 124.009 119.914 -0.096 0.000 2.759 42 V HA -0.236 3.885 4.120 0.001 0.000 0.256 42 V C 2.082 178.157 176.094 -0.032 0.000 1.080 42 V CA 1.188 63.416 62.300 -0.120 0.000 1.101 42 V CB -0.515 31.237 31.823 -0.117 0.000 0.698 42 V HN 0.601 nan 8.190 nan 0.000 0.477 43 I N 0.046 120.614 120.570 -0.005 0.000 2.335 43 I HA -0.180 3.990 4.170 0.001 0.000 0.251 43 I C 1.652 177.766 176.117 -0.006 0.000 1.129 43 I CA 1.335 62.636 61.300 0.002 0.000 1.402 43 I CB -0.963 37.039 38.000 0.003 0.000 1.069 43 I HN 0.186 nan 8.210 nan 0.000 0.424 44 D N 0.523 120.914 120.400 -0.015 0.000 2.363 44 D HA 0.118 4.759 4.640 0.001 0.000 0.226 44 D C 0.662 176.952 176.300 -0.016 0.000 1.020 44 D CA 0.443 54.425 54.000 -0.029 0.000 0.892 44 D CB 0.125 40.890 40.800 -0.059 0.000 0.900 44 D HN 0.164 nan 8.370 nan 0.000 0.531 45 L N 0.928 122.148 121.223 -0.005 0.000 2.399 45 L HA 0.156 4.496 4.340 0.001 0.000 0.265 45 L C 0.674 177.560 176.870 0.027 0.000 1.089 45 L CA -0.589 54.262 54.840 0.017 0.000 0.802 45 L CB 0.776 42.859 42.059 0.040 0.000 1.180 45 L HN -0.107 nan 8.230 nan 0.000 0.454 46 D N 2.965 123.385 120.400 0.034 0.000 2.412 46 D HA 0.002 4.642 4.640 0.001 0.000 0.257 46 D C -1.732 174.590 176.300 0.037 0.000 1.217 46 D CA -1.035 52.983 54.000 0.030 0.000 0.897 46 D CB 1.539 42.356 40.800 0.029 0.000 1.132 46 D HN 0.278 nan 8.370 nan 0.000 0.493 47 P HA -0.176 nan 4.420 nan 0.000 0.216 47 P C 1.311 178.632 177.300 0.035 0.000 1.153 47 P CA 1.325 64.446 63.100 0.035 0.000 0.858 47 P CB 0.220 31.937 31.700 0.029 0.000 0.789 48 K N -0.396 120.021 120.400 0.028 0.000 2.025 48 K HA -0.085 4.235 4.320 0.001 0.000 0.207 48 K C 2.033 178.648 176.600 0.027 0.000 1.049 48 K CA 1.486 57.788 56.287 0.025 0.000 0.933 48 K CB -0.639 31.873 32.500 0.020 0.000 0.714 48 K HN -0.045 nan 8.250 nan 0.000 0.438 49 A N 1.297 124.135 122.820 0.030 0.000 1.930 49 A HA -0.121 4.199 4.320 0.001 0.000 0.217 49 A C 2.027 179.635 177.584 0.039 0.000 1.175 49 A CA 1.220 53.276 52.037 0.031 0.000 0.627 49 A CB -0.584 18.436 19.000 0.034 0.000 0.815 49 A HN 0.395 nan 8.150 nan 0.000 0.443 50 L N 0.047 121.303 121.223 0.055 0.000 1.961 50 L HA -0.096 4.245 4.340 0.001 0.000 0.210 50 L C 2.186 179.085 176.870 0.048 0.000 1.072 50 L CA 1.899 56.785 54.840 0.075 0.000 0.749 50 L CB -0.626 41.492 42.059 0.100 0.000 0.889 50 L HN 0.386 nan 8.230 nan 0.000 0.432 51 L N -0.913 120.335 121.223 0.042 0.000 2.450 51 L HA -0.164 4.176 4.340 0.001 0.000 0.224 51 L C 2.123 179.004 176.870 0.019 0.000 1.149 51 L CA 0.810 55.669 54.840 0.031 0.000 0.816 51 L CB -0.418 41.659 42.059 0.031 0.000 0.932 51 L HN 0.291 nan 8.230 nan 0.000 0.449 52 R N -0.599 119.911 120.500 0.016 0.000 2.365 52 R HA 0.198 4.539 4.340 0.001 0.000 0.223 52 R C 1.087 177.387 176.300 -0.000 0.000 0.899 52 R CA 0.564 56.668 56.100 0.008 0.000 1.059 52 R CB 0.672 30.978 30.300 0.010 0.000 1.086 52 R HN 0.219 nan 8.270 nan 0.000 0.522 53 G N 1.566 110.366 108.800 -0.001 0.000 2.246 53 G HA2 -0.283 3.678 3.960 0.001 0.000 0.273 53 G HA3 -0.283 3.678 3.960 0.001 0.000 0.273 53 G C -0.719 174.175 174.900 -0.009 0.000 1.055 53 G CA 0.401 45.492 45.100 -0.016 0.000 0.851 53 G HN 0.330 nan 8.290 nan 0.000 0.500 54 D N 0.133 120.536 120.400 0.006 0.000 2.422 54 D HA 0.362 5.002 4.640 0.001 0.000 0.227 54 D C 1.319 177.627 176.300 0.014 0.000 1.190 54 D CA -0.741 53.264 54.000 0.009 0.000 0.905 54 D CB 0.305 41.113 40.800 0.013 0.000 1.034 54 D HN -0.027 nan 8.370 nan 0.000 0.507 55 L N 3.073 124.300 121.223 0.008 0.000 2.645 55 L HA 0.062 4.403 4.340 0.001 0.000 0.234 55 L C 2.044 178.923 176.870 0.015 0.000 1.165 55 L CA 0.419 55.267 54.840 0.013 0.000 0.944 55 L CB -1.243 40.818 42.059 0.004 0.000 1.149 55 L HN 0.425 nan 8.230 nan 0.000 0.446 56 S N -2.195 113.513 115.700 0.014 0.000 2.478 56 S HA 0.006 4.476 4.470 0.001 0.000 0.222 56 S C 1.041 175.652 174.600 0.018 0.000 1.008 56 S CA -0.173 58.035 58.200 0.014 0.000 0.928 56 S CB -0.203 63.003 63.200 0.011 0.000 0.781 56 S HN 0.487 nan 8.310 nan 0.000 0.518 57 N N 1.644 120.357 118.700 0.022 0.000 2.405 57 N HA 0.288 5.028 4.740 0.001 0.000 0.260 57 N C 1.172 176.701 175.510 0.032 0.000 1.152 57 N CA 0.589 53.655 53.050 0.026 0.000 0.948 57 N CB 1.324 39.829 38.487 0.031 0.000 1.111 57 N HN 0.325 nan 8.380 nan 0.000 0.485 58 A N 4.909 127.746 122.820 0.028 0.000 1.873 58 A HA -0.219 4.101 4.320 0.001 0.000 0.218 58 A C 2.030 179.636 177.584 0.038 0.000 1.193 58 A CA 1.689 53.744 52.037 0.029 0.000 0.629 58 A CB -0.388 18.626 19.000 0.023 0.000 0.826 58 A HN 0.715 nan 8.150 nan 0.000 0.447 59 K N -0.679 119.743 120.400 0.037 0.000 2.209 59 K HA -0.062 4.258 4.320 0.001 0.000 0.204 59 K C 1.645 178.285 176.600 0.068 0.000 1.048 59 K CA 1.226 57.538 56.287 0.042 0.000 0.940 59 K CB -0.408 32.109 32.500 0.029 0.000 0.729 59 K HN 0.359 nan 8.250 nan 0.000 0.451 60 L N 0.614 121.884 121.223 0.078 0.000 2.044 60 L HA -0.008 4.333 4.340 0.001 0.000 0.205 60 L C 2.009 178.954 176.870 0.125 0.000 1.075 60 L CA 1.798 56.712 54.840 0.123 0.000 0.747 60 L CB -0.668 41.450 42.059 0.100 0.000 0.903 60 L HN 0.083 nan 8.230 nan 0.000 0.435 61 K N 0.231 120.677 120.400 0.076 0.000 2.103 61 K HA -0.190 4.131 4.320 0.001 0.000 0.207 61 K C 1.923 178.567 176.600 0.072 0.000 1.048 61 K CA 1.915 58.239 56.287 0.060 0.000 0.930 61 K CB -0.217 32.307 32.500 0.040 0.000 0.716 61 K HN 0.528 nan 8.250 nan 0.000 0.444 62 E N -0.534 119.710 120.200 0.074 0.000 2.107 62 E HA -0.095 4.255 4.350 0.001 0.000 0.191 62 E C 1.934 178.593 176.600 0.098 0.000 0.982 62 E CA 0.932 57.375 56.400 0.071 0.000 0.809 62 E CB -0.166 29.567 29.700 0.055 0.000 0.756 62 E HN 0.433 nan 8.360 nan 0.000 0.459 63 A N 0.929 123.829 122.820 0.133 0.000 1.858 63 A HA -0.165 4.155 4.320 0.001 0.000 0.216 63 A C 2.512 180.293 177.584 0.329 0.000 1.190 63 A CA 1.324 53.481 52.037 0.199 0.000 0.617 63 A CB -0.862 18.266 19.000 0.214 0.000 0.827 63 A HN 0.119 nan 8.150 nan 0.000 0.443 64 V N 0.836 120.921 119.914 0.285 0.000 2.287 64 V HA -0.282 3.838 4.120 0.001 0.000 0.248 64 V C 2.217 178.370 176.094 0.099 0.000 1.053 64 V CA 2.473 64.852 62.300 0.131 0.000 1.027 64 V CB -0.892 30.935 31.823 0.007 0.000 0.646 64 V HN 0.527 nan 8.190 nan 0.000 0.447 65 D N 0.221 120.671 120.400 0.085 0.000 2.144 65 D HA -0.100 4.540 4.640 0.001 0.000 0.199 65 D C 2.212 178.558 176.300 0.076 0.000 0.984 65 D CA 1.546 55.586 54.000 0.067 0.000 0.834 65 D CB -0.400 40.433 40.800 0.054 0.000 0.955 65 D HN 0.446 nan 8.370 nan 0.000 0.465 66 A N 0.355 123.230 122.820 0.091 0.000 1.940 66 A HA -0.178 4.142 4.320 0.001 0.000 0.219 66 A C 2.355 179.997 177.584 0.095 0.000 1.176 66 A CA 2.076 54.165 52.037 0.086 0.000 0.631 66 A CB -0.875 18.175 19.000 0.084 0.000 0.814 66 A HN 0.218 nan 8.150 nan 0.000 0.446 67 T N -0.831 113.800 114.554 0.128 0.000 2.737 67 T HA -0.171 4.180 4.350 0.001 0.000 0.265 67 T C 1.815 176.569 174.700 0.090 0.000 1.038 67 T CA 1.574 63.751 62.100 0.129 0.000 1.144 67 T CB -0.665 68.323 68.868 0.200 0.000 0.866 67 T HN 0.549 nan 8.240 nan 0.000 0.434 68 C N 2.184 121.529 119.300 0.074 0.000 2.430 68 C HA 0.022 4.483 4.460 0.001 0.000 0.288 68 C C 2.054 177.085 174.990 0.067 0.000 1.448 68 C CA 0.308 59.364 59.018 0.063 0.000 1.784 68 C CB -1.284 26.487 27.740 0.051 0.000 1.776 68 C HN 0.528 nan 8.230 nan 0.000 0.547 69 N N 0.519 119.259 118.700 0.067 0.000 2.205 69 N HA 0.207 4.948 4.740 0.001 0.000 0.201 69 N C 0.355 175.905 175.510 0.068 0.000 1.128 69 N CA 0.171 53.259 53.050 0.062 0.000 0.867 69 N CB -0.003 38.517 38.487 0.055 0.000 0.996 69 N HN 0.430 nan 8.380 nan 0.000 0.503 70 A N 0.563 123.428 122.820 0.075 0.000 2.407 70 A HA 0.147 4.467 4.320 0.001 0.000 0.248 70 A C 0.776 178.409 177.584 0.083 0.000 1.082 70 A CA -0.013 52.073 52.037 0.082 0.000 0.785 70 A CB 0.517 19.568 19.000 0.086 0.000 1.020 70 A HN 0.060 nan 8.150 nan 0.000 0.489 71 D N 1.123 121.577 120.400 0.090 0.000 2.271 71 D HA 0.128 4.768 4.640 0.001 0.000 0.206 71 D C 0.850 177.164 176.300 0.023 0.000 0.967 71 D CA 1.482 55.525 54.000 0.073 0.000 0.867 71 D CB 0.395 41.285 40.800 0.149 0.000 0.960 71 D HN 0.664 nan 8.370 nan 0.000 0.509 72 G N 0.166 109.005 108.800 0.064 0.000 2.659 72 G HA2 0.612 4.573 3.960 0.001 0.000 0.296 72 G HA3 0.612 4.573 3.960 0.001 0.000 0.296 72 G C -1.413 173.682 174.900 0.325 0.000 1.369 72 G CA -0.528 44.709 45.100 0.228 0.000 0.937 72 G HN -0.011 nan 8.290 nan 0.000 0.485 73 L N 1.378 122.763 121.223 0.269 0.000 2.385 73 L HA 0.519 4.860 4.340 0.001 0.000 0.273 73 L C -0.498 176.205 176.870 -0.278 0.000 0.990 73 L CA -0.747 54.103 54.840 0.016 0.000 0.821 73 L CB 2.396 44.452 42.059 -0.006 0.000 1.279 73 L HN 0.334 nan 8.230 nan 0.000 0.412 74 I N 3.738 124.114 120.570 -0.324 0.000 2.315 74 I HA 0.319 4.490 4.170 0.001 0.000 0.291 74 I C -0.521 175.436 176.117 -0.266 0.000 1.006 74 I CA -0.631 60.403 61.300 -0.443 0.000 1.265 74 I CB 1.648 39.412 38.000 -0.393 0.000 1.387 74 I HN 0.211 nan 8.210 nan 0.000 0.475 75 V N 6.265 126.048 119.914 -0.218 0.000 2.378 75 V HA 0.680 4.801 4.120 0.001 0.000 0.288 75 V C 0.103 176.134 176.094 -0.105 0.000 1.016 75 V CA -0.459 61.760 62.300 -0.135 0.000 0.840 75 V CB 1.385 33.148 31.823 -0.101 0.000 0.994 75 V HN 0.819 nan 8.190 nan 0.000 0.431 76 A N 3.827 126.591 122.820 -0.092 0.000 2.355 76 A HA 0.951 5.271 4.320 0.001 0.000 0.317 76 A C -0.172 177.390 177.584 -0.036 0.000 1.094 76 A CA -0.515 51.487 52.037 -0.057 0.000 0.764 76 A CB 1.641 20.595 19.000 -0.075 0.000 1.230 76 A HN 0.716 nan 8.150 nan 0.000 0.448 77 T N 3.225 117.775 114.554 -0.008 0.000 2.909 77 T HA 0.698 5.049 4.350 0.001 0.000 0.299 77 T C -3.014 171.677 174.700 -0.014 0.000 1.073 77 T CA -1.282 60.814 62.100 -0.007 0.000 0.999 77 T CB 2.005 70.912 68.868 0.065 0.000 1.098 77 T HN 0.543 nan 8.240 nan 0.000 0.477 78 P HA 0.306 nan 4.420 nan 0.000 0.274 78 P C -0.713 176.654 177.300 0.111 0.000 1.237 78 P CA -0.574 62.532 63.100 0.010 0.000 0.793 78 P CB 0.671 32.378 31.700 0.011 0.000 0.977 79 I N 2.500 123.210 120.570 0.234 0.000 2.352 79 I HA 0.165 4.336 4.170 0.001 0.000 0.290 79 I C 0.035 176.427 176.117 0.458 0.000 1.036 79 I CA -0.377 61.112 61.300 0.316 0.000 1.336 79 I CB -0.870 37.378 38.000 0.412 0.000 1.407 79 I HN 0.285 nan 8.210 nan 0.000 0.497 80 Y N 5.545 125.901 120.300 0.093 0.000 2.331 80 Y HA 0.294 4.844 4.550 0.001 0.000 0.334 80 Y C 0.625 176.548 175.900 0.040 0.000 0.960 80 Y CA -1.891 56.248 58.100 0.065 0.000 1.130 80 Y CB 1.255 39.745 38.460 0.050 0.000 1.164 80 Y HN 0.428 nan 8.280 nan 0.000 0.458 81 K N 2.342 122.831 120.400 0.149 0.000 3.150 81 K HA -0.133 4.187 4.320 0.001 0.000 0.267 81 K C 0.463 177.084 176.600 0.036 0.000 1.028 81 K CA 0.918 57.252 56.287 0.079 0.000 0.753 81 K CB -1.606 30.921 32.500 0.045 0.000 1.288 81 K HN 1.016 nan 8.250 nan 0.000 0.473 82 A N -1.900 120.969 122.820 0.082 0.000 2.816 82 A HA -0.246 4.075 4.320 0.001 0.000 0.270 82 A C 0.671 178.154 177.584 -0.167 0.000 1.413 82 A CA 1.748 53.666 52.037 -0.199 0.000 0.866 82 A CB -1.472 17.309 19.000 -0.366 0.000 1.032 82 A HN 0.913 nan 8.150 nan 0.000 0.642 83 S N -2.869 112.778 115.700 -0.088 0.000 2.790 83 S HA 0.666 5.137 4.470 0.001 0.000 0.292 83 S C -0.129 174.400 174.600 -0.118 0.000 1.197 83 S CA -0.139 57.927 58.200 -0.224 0.000 0.851 83 S CB 0.493 63.399 63.200 -0.491 0.000 1.217 83 S HN 1.521 nan 8.310 nan 0.000 0.526 84 Y N 0.388 120.729 120.300 0.070 0.000 2.335 84 Y HA 0.556 5.107 4.550 0.001 0.000 0.348 84 Y C 0.904 176.818 175.900 0.023 0.000 1.280 84 Y CA -0.481 57.644 58.100 0.041 0.000 1.504 84 Y CB -0.937 37.539 38.460 0.027 0.000 1.366 84 Y HN 0.376 nan 8.280 nan 0.000 0.621 85 T N 1.210 115.876 114.554 0.188 0.000 2.919 85 T HA 0.239 4.590 4.350 0.001 0.000 0.302 85 T C 1.357 176.164 174.700 0.178 0.000 1.031 85 T CA 0.514 62.634 62.100 0.033 0.000 1.127 85 T CB 0.626 69.382 68.868 -0.187 0.000 0.952 85 T HN 0.961 nan 8.240 nan 0.000 0.540 86 G N 2.677 111.560 108.800 0.138 0.000 2.422 86 G HA2 -0.128 3.833 3.960 0.001 0.000 0.218 86 G HA3 -0.128 3.833 3.960 0.001 0.000 0.218 86 G C 1.488 176.449 174.900 0.103 0.000 1.140 86 G CA 0.425 45.611 45.100 0.144 0.000 0.775 86 G HN 0.604 nan 8.290 nan 0.000 0.545 87 L N 0.254 121.514 121.223 0.061 0.000 2.012 87 L HA 0.005 4.346 4.340 0.001 0.000 0.210 87 L C 2.542 179.451 176.870 0.064 0.000 1.073 87 L CA 1.746 56.615 54.840 0.048 0.000 0.748 87 L CB -0.590 41.472 42.059 0.006 0.000 0.891 87 L HN 0.214 nan 8.230 nan 0.000 0.431 88 L N -0.435 120.817 121.223 0.047 0.000 2.027 88 L HA -0.171 4.170 4.340 0.001 0.000 0.206 88 L C 2.501 179.402 176.870 0.052 0.000 1.074 88 L CA 1.957 56.827 54.840 0.049 0.000 0.745 88 L CB -0.821 41.241 42.059 0.005 0.000 0.898 88 L HN 0.250 nan 8.230 nan 0.000 0.433 89 K N 0.268 120.681 120.400 0.022 0.000 2.097 89 K HA -0.034 4.286 4.320 0.001 0.000 0.206 89 K C 1.990 178.600 176.600 0.017 0.000 1.049 89 K CA 1.526 57.791 56.287 -0.037 0.000 0.933 89 K CB -0.677 31.873 32.500 0.082 0.000 0.717 89 K HN 0.439 nan 8.250 nan 0.000 0.442 90 A N -0.334 122.525 122.820 0.065 0.000 1.972 90 A HA -0.125 4.196 4.320 0.001 0.000 0.219 90 A C 2.147 179.765 177.584 0.057 0.000 1.169 90 A CA 1.419 53.491 52.037 0.057 0.000 0.635 90 A CB -0.775 18.271 19.000 0.077 0.000 0.810 90 A HN 0.425 nan 8.150 nan 0.000 0.446 91 F N 0.464 120.397 119.950 -0.028 0.000 2.128 91 F HA -0.045 4.483 4.527 0.001 0.000 0.295 91 F C 1.930 177.701 175.800 -0.048 0.000 1.100 91 F CA 1.464 59.445 58.000 -0.032 0.000 1.260 91 F CB -0.332 38.649 39.000 -0.031 0.000 1.009 91 F HN 0.126 nan 8.300 nan 0.000 0.476 92 L N -0.101 121.061 121.223 -0.102 0.000 2.079 92 L HA -0.243 4.098 4.340 0.001 0.000 0.210 92 L C 1.939 178.678 176.870 -0.220 0.000 1.081 92 L CA 1.387 56.114 54.840 -0.188 0.000 0.752 92 L CB -0.899 41.080 42.059 -0.133 0.000 0.896 92 L HN 0.073 nan 8.230 nan 0.000 0.433 93 D N 0.419 120.722 120.400 -0.162 0.000 2.263 93 D HA -0.146 4.495 4.640 0.001 0.000 0.208 93 D C 1.966 178.167 176.300 -0.166 0.000 0.971 93 D CA 1.276 55.195 54.000 -0.135 0.000 0.867 93 D CB 0.005 40.759 40.800 -0.077 0.000 0.929 93 D HN 0.573 nan 8.370 nan 0.000 0.492 94 I N -2.509 117.916 120.570 -0.243 0.000 3.860 94 I HA 0.119 4.289 4.170 0.001 0.000 0.319 94 I C 0.438 176.399 176.117 -0.261 0.000 1.279 94 I CA -0.182 60.981 61.300 -0.227 0.000 1.220 94 I CB -0.068 37.803 38.000 -0.215 0.000 1.027 94 I HN -0.235 nan 8.210 nan 0.000 0.428 95 L N 2.658 123.688 121.223 -0.323 0.000 2.461 95 L HA 0.304 4.645 4.340 0.001 0.000 0.272 95 L C -1.774 174.998 176.870 -0.163 0.000 1.197 95 L CA -1.577 53.113 54.840 -0.250 0.000 0.836 95 L CB -0.471 41.438 42.059 -0.250 0.000 1.105 95 L HN -0.055 nan 8.230 nan 0.000 0.477 96 P HA -0.107 nan 4.420 nan 0.000 0.270 96 P C 0.299 177.511 177.300 -0.147 0.000 1.216 96 P CA 0.036 63.081 63.100 -0.092 0.000 0.788 96 P CB 0.429 32.112 31.700 -0.027 0.000 0.883 97 Q N 0.495 120.168 119.800 -0.211 0.000 2.112 97 Q HA -0.155 4.185 4.340 0.001 0.000 0.206 97 Q C 0.314 175.922 176.000 -0.653 0.000 0.987 97 Q CA 1.613 57.142 55.803 -0.457 0.000 0.858 97 Q CB -0.197 28.192 28.738 -0.582 0.000 0.905 97 Q HN 0.483 nan 8.270 nan 0.000 0.420 98 F N -0.990 118.926 119.950 -0.057 0.000 2.963 98 F HA 0.388 4.916 4.527 0.000 0.000 0.321 98 F C 1.064 176.859 175.800 -0.008 0.000 1.234 98 F CA -0.350 57.606 58.000 -0.073 0.000 1.296 98 F CB 0.470 39.387 39.000 -0.139 0.000 0.981 98 F HN 0.096 nan 8.300 nan 0.000 0.507 99 A N 0.237 123.101 122.820 0.074 0.000 1.940 99 A HA -0.145 4.176 4.320 0.001 0.000 0.219 99 A C 1.857 179.491 177.584 0.083 0.000 1.176 99 A CA 1.436 53.508 52.037 0.060 0.000 0.631 99 A CB -0.468 18.523 19.000 -0.014 0.000 0.814 99 A HN 0.538 nan 8.150 nan 0.000 0.446 100 L N -0.342 120.927 121.223 0.077 0.000 2.629 100 L HA 0.237 4.578 4.340 0.001 0.000 0.230 100 L C 1.101 178.026 176.870 0.092 0.000 1.151 100 L CA -0.201 54.677 54.840 0.064 0.000 0.924 100 L CB -0.704 41.364 42.059 0.016 0.000 1.137 100 L HN 0.350 nan 8.230 nan 0.000 0.457 101 A N 0.575 123.483 122.820 0.148 0.000 2.548 101 A HA 0.387 4.707 4.320 0.001 0.000 0.247 101 A C 1.442 179.106 177.584 0.134 0.000 1.067 101 A CA 0.871 53.004 52.037 0.160 0.000 0.757 101 A CB -0.155 18.996 19.000 0.251 0.000 0.996 101 A HN 0.622 nan 8.150 nan 0.000 0.504 102 G N 1.957 110.817 108.800 0.101 0.000 2.195 102 G HA2 -0.210 3.751 3.960 0.001 0.000 0.246 102 G HA3 -0.210 3.751 3.960 0.001 0.000 0.246 102 G C 0.231 175.166 174.900 0.058 0.000 0.984 102 G CA 0.612 45.754 45.100 0.070 0.000 0.633 102 G HN 0.856 nan 8.290 nan 0.000 0.525 103 K N 0.480 120.919 120.400 0.065 0.000 2.123 103 K HA 0.776 5.096 4.320 0.001 0.000 0.248 103 K C 0.260 176.899 176.600 0.066 0.000 0.969 103 K CA -0.101 56.221 56.287 0.060 0.000 0.882 103 K CB 1.984 34.523 32.500 0.066 0.000 1.080 103 K HN 0.464 nan 8.250 nan 0.000 0.441 104 A N 0.903 123.764 122.820 0.069 0.000 2.295 104 A HA 0.757 5.077 4.320 0.001 0.000 0.318 104 A C -0.870 176.867 177.584 0.255 0.000 1.134 104 A CA -0.466 51.631 52.037 0.101 0.000 0.827 104 A CB 0.977 19.941 19.000 -0.060 0.000 1.136 104 A HN 0.731 nan 8.150 nan 0.000 0.493 105 A N 1.022 123.941 122.820 0.164 0.000 2.515 105 A HA 0.702 5.023 4.320 0.001 0.000 0.298 105 A C -1.321 176.130 177.584 -0.221 0.000 1.059 105 A CA -0.373 51.650 52.037 -0.024 0.000 0.698 105 A CB 1.216 20.176 19.000 -0.067 0.000 1.289 105 A HN 1.015 nan 8.150 nan 0.000 0.404 106 L N 2.583 123.482 121.223 -0.541 0.000 2.342 106 L HA 0.489 4.829 4.340 0.001 0.000 0.276 106 L C -2.703 174.007 176.870 -0.267 0.000 0.997 106 L CA -2.208 52.350 54.840 -0.471 0.000 0.838 106 L CB 2.683 44.288 42.059 -0.756 0.000 1.224 106 L HN 0.407 nan 8.230 nan 0.000 0.416 107 P HA 0.392 nan 4.420 nan 0.000 0.293 107 P C -1.107 176.201 177.300 0.013 0.000 1.313 107 P CA -0.127 62.949 63.100 -0.041 0.000 0.787 107 P CB 1.075 32.780 31.700 0.009 0.000 0.910 108 L N 2.611 123.839 121.223 0.009 0.000 2.370 108 L HA 0.927 5.267 4.340 0.001 0.000 0.266 108 L C -0.106 176.800 176.870 0.059 0.000 1.002 108 L CA -0.769 54.113 54.840 0.069 0.000 0.818 108 L CB 2.257 44.335 42.059 0.032 0.000 1.325 108 L HN 0.356 nan 8.230 nan 0.000 0.418 109 A N 0.644 123.495 122.820 0.052 0.000 2.612 109 A HA 0.824 5.144 4.320 0.001 0.000 0.293 109 A C -0.799 176.628 177.584 -0.263 0.000 1.075 109 A CA -0.419 51.608 52.037 -0.018 0.000 0.680 109 A CB 2.059 21.140 19.000 0.134 0.000 1.279 109 A HN 0.636 nan 8.150 nan 0.000 0.411 110 T N -1.344 113.029 114.554 -0.303 0.000 2.916 110 T HA 0.917 5.268 4.350 0.001 0.000 0.292 110 T C 0.011 174.434 174.700 -0.461 0.000 1.055 110 T CA -0.191 61.602 62.100 -0.511 0.000 1.009 110 T CB 1.889 70.619 68.868 -0.229 0.000 1.118 110 T HN 2.181 nan 8.240 nan 0.000 0.497 111 G N -0.871 107.630 108.800 -0.498 0.000 2.660 111 G HA2 0.573 4.534 3.960 0.001 0.000 0.290 111 G HA3 0.573 4.534 3.960 0.001 0.000 0.290 111 G C 0.548 175.456 174.900 0.014 0.000 1.432 111 G CA -0.265 44.813 45.100 -0.036 0.000 0.807 111 G HN 1.010 nan 8.290 nan 0.000 0.485 112 G N -0.498 108.339 108.800 0.062 0.000 2.421 112 G HA2 0.309 4.269 3.960 0.001 0.000 0.217 112 G HA3 0.309 4.269 3.960 0.001 0.000 0.217 112 G C 0.959 175.878 174.900 0.033 0.000 1.143 112 G CA 1.707 46.819 45.100 0.021 0.000 0.784 112 G HN 1.543 nan 8.290 nan 0.000 0.541 113 S N -0.705 115.032 115.700 0.062 0.000 2.599 113 S HA 0.595 5.065 4.470 0.001 0.000 0.294 113 S C -1.874 172.814 174.600 0.146 0.000 1.094 113 S CA -1.136 57.091 58.200 0.045 0.000 0.931 113 S CB 2.747 65.902 63.200 -0.075 0.000 1.093 113 S HN -0.053 nan 8.310 nan 0.000 0.488 114 P HA 0.021 nan 4.420 nan 0.000 0.226 114 P C 1.354 178.579 177.300 -0.125 0.000 1.153 114 P CA 1.144 64.252 63.100 0.013 0.000 0.777 114 P CB -0.278 31.435 31.700 0.022 0.000 0.794 115 A N -0.117 122.656 122.820 -0.078 0.000 2.131 115 A HA -0.170 4.150 4.320 0.001 0.000 0.220 115 A C 1.265 178.918 177.584 0.115 0.000 1.158 115 A CA 1.359 53.383 52.037 -0.021 0.000 0.665 115 A CB -1.283 17.705 19.000 -0.020 0.000 0.795 115 A HN 0.238 nan 8.150 nan 0.000 0.460 116 H N -1.631 117.293 119.070 -0.244 0.000 2.486 116 H HA 0.305 4.862 4.556 0.001 0.000 0.284 116 H C 1.544 176.536 175.328 -0.561 0.000 1.103 116 H CA -0.327 55.569 56.048 -0.254 0.000 1.089 116 H CB -0.314 29.413 29.762 -0.058 0.000 1.603 116 H HN 0.165 nan 8.280 nan 0.000 0.557 117 V N 0.559 120.013 119.914 -0.767 0.000 2.324 117 V HA -0.270 3.850 4.120 0.001 0.000 0.250 117 V C 2.237 178.134 176.094 -0.329 0.000 1.060 117 V CA 1.640 63.407 62.300 -0.889 0.000 1.042 117 V CB -0.407 31.059 31.823 -0.594 0.000 0.650 117 V HN 0.444 nan 8.190 nan 0.000 0.450 118 L N -0.027 121.110 121.223 -0.144 0.000 2.622 118 L HA -0.020 4.320 4.340 0.001 0.000 0.233 118 L C 2.490 179.415 176.870 0.092 0.000 1.156 118 L CA 0.633 55.494 54.840 0.036 0.000 0.866 118 L CB -0.702 41.478 42.059 0.203 0.000 0.980 118 L HN 0.361 nan 8.230 nan 0.000 0.448 119 A N 0.336 123.161 122.820 0.009 0.000 1.972 119 A HA -0.154 4.167 4.320 0.001 0.000 0.219 119 A C 2.225 179.877 177.584 0.113 0.000 1.169 119 A CA 1.249 53.312 52.037 0.043 0.000 0.635 119 A CB -0.332 18.682 19.000 0.024 0.000 0.810 119 A HN 0.383 nan 8.150 nan 0.000 0.446 120 L N -0.648 120.642 121.223 0.112 0.000 1.988 120 L HA -0.167 4.174 4.340 0.001 0.000 0.207 120 L C 2.069 178.994 176.870 0.091 0.000 1.071 120 L CA 1.612 56.527 54.840 0.124 0.000 0.744 120 L CB -0.547 41.581 42.059 0.116 0.000 0.893 120 L HN 0.284 nan 8.230 nan 0.000 0.433 121 D N -1.324 119.094 120.400 0.031 0.000 2.224 121 D HA -0.149 4.491 4.640 0.001 0.000 0.205 121 D C 1.986 178.227 176.300 -0.098 0.000 0.965 121 D CA 1.326 55.294 54.000 -0.052 0.000 0.852 121 D CB 0.050 40.761 40.800 -0.148 0.000 0.947 121 D HN 0.358 nan 8.370 nan 0.000 0.494 122 Y N 0.111 120.424 120.300 0.022 0.000 2.448 122 Y HA 0.138 4.689 4.550 0.001 0.000 0.289 122 Y C 2.367 178.289 175.900 0.038 0.000 1.114 122 Y CA 0.736 58.844 58.100 0.014 0.000 1.235 122 Y CB 0.524 38.970 38.460 -0.023 0.000 1.045 122 Y HN -0.029 nan 8.280 nan 0.000 0.554 123 G N -1.126 107.798 108.800 0.206 0.000 2.808 123 G HA2 -0.074 3.887 3.960 0.001 0.000 0.210 123 G HA3 -0.074 3.887 3.960 0.001 0.000 0.210 123 G C 1.186 176.309 174.900 0.372 0.000 1.177 123 G CA 0.214 45.441 45.100 0.212 0.000 0.853 123 G HN 0.165 nan 8.290 nan 0.000 0.625 124 L N 0.860 122.300 121.223 0.362 0.000 2.072 124 L HA 0.305 4.646 4.340 0.001 0.000 0.205 124 L C 2.643 179.580 176.870 0.112 0.000 1.079 124 L CA 1.693 56.678 54.840 0.242 0.000 0.752 124 L CB -0.548 41.626 42.059 0.190 0.000 0.906 124 L HN 0.215 nan 8.230 nan 0.000 0.436 125 R N -0.439 120.130 120.500 0.115 0.000 2.096 125 R HA -0.125 4.216 4.340 0.001 0.000 0.235 125 R C -0.492 175.905 176.300 0.162 0.000 1.127 125 R CA 1.631 57.802 56.100 0.118 0.000 0.968 125 R CB -1.163 29.200 30.300 0.105 0.000 0.861 125 R HN 0.330 nan 8.270 nan 0.000 0.440 126 P HA -0.126 nan 4.420 nan 0.000 0.215 126 P C 1.363 178.732 177.300 0.115 0.000 1.153 126 P CA 1.009 64.190 63.100 0.136 0.000 0.853 126 P CB 0.039 31.809 31.700 0.117 0.000 0.788 127 V N -0.378 119.583 119.914 0.077 0.000 2.295 127 V HA -0.238 3.882 4.120 0.001 0.000 0.246 127 V C 2.454 178.534 176.094 -0.023 0.000 1.049 127 V CA 1.713 64.017 62.300 0.007 0.000 1.024 127 V CB -1.281 30.494 31.823 -0.081 0.000 0.648 127 V HN 0.058 nan 8.190 nan 0.000 0.447 128 L N -1.001 120.201 121.223 -0.036 0.000 2.046 128 L HA -0.191 4.150 4.340 0.001 0.000 0.208 128 L C 2.555 179.352 176.870 -0.122 0.000 1.077 128 L CA 1.574 56.360 54.840 -0.089 0.000 0.747 128 L CB -0.961 41.027 42.059 -0.118 0.000 0.896 128 L HN 0.407 nan 8.230 nan 0.000 0.432 129 H N -0.185 118.900 119.070 0.025 0.000 2.545 129 H HA -0.060 4.497 4.556 0.001 0.000 0.282 129 H C 2.389 177.746 175.328 0.049 0.000 1.020 129 H CA 1.357 57.429 56.048 0.040 0.000 1.243 129 H CB 0.182 29.965 29.762 0.035 0.000 1.377 129 H HN 0.416 nan 8.280 nan 0.000 0.581 130 S N -0.604 115.154 115.700 0.096 0.000 2.562 130 S HA 0.016 4.486 4.470 0.001 0.000 0.221 130 S C 1.564 176.178 174.600 0.024 0.000 0.975 130 S CA 0.107 58.344 58.200 0.062 0.000 0.918 130 S CB -0.056 63.149 63.200 0.008 0.000 0.772 130 S HN 0.230 nan 8.310 nan 0.000 0.531 131 M N 1.167 120.781 119.600 0.023 0.000 2.560 131 M HA 0.321 4.801 4.480 0.001 0.000 0.297 131 M C 1.125 177.537 176.300 0.186 0.000 1.201 131 M CA 0.246 55.560 55.300 0.024 0.000 0.973 131 M CB 0.565 33.139 32.600 -0.043 0.000 1.401 131 M HN 0.520 nan 8.290 nan 0.000 0.497 132 G N 1.315 110.250 108.800 0.225 0.000 2.160 132 G HA2 -0.220 3.741 3.960 0.001 0.000 0.251 132 G HA3 -0.220 3.741 3.960 0.001 0.000 0.251 132 G C 0.054 174.995 174.900 0.069 0.000 1.008 132 G CA 0.137 45.328 45.100 0.152 0.000 0.724 132 G HN 0.443 nan 8.290 nan 0.000 0.514 133 V N -1.661 118.239 119.914 -0.025 0.000 2.953 133 V HA 0.130 4.250 4.120 0.001 0.000 0.304 133 V C 1.797 177.889 176.094 -0.003 0.000 1.138 133 V CA 1.224 63.481 62.300 -0.071 0.000 1.266 133 V CB 0.507 32.184 31.823 -0.244 0.000 0.923 133 V HN 0.487 nan 8.190 nan 0.000 0.505 134 R N 0.833 121.362 120.500 0.048 0.000 2.064 134 R HA 0.055 4.396 4.340 0.001 0.000 0.221 134 R C 0.398 176.787 176.300 0.149 0.000 1.136 134 R CA 0.609 56.763 56.100 0.089 0.000 0.980 134 R CB 0.227 30.579 30.300 0.087 0.000 0.876 134 R HN 0.920 nan 8.270 nan 0.000 0.437 135 H N -0.017 119.063 119.070 0.018 0.000 3.240 135 H HA 0.272 4.828 4.556 0.001 0.000 0.326 135 H C -1.802 173.538 175.328 0.019 0.000 1.015 135 H CA -0.845 55.221 56.048 0.031 0.000 1.504 135 H CB 1.191 30.957 29.762 0.007 0.000 1.754 135 H HN -0.110 nan 8.280 nan 0.000 0.505 136 V N 6.961 127.031 119.914 0.261 0.000 2.334 136 V HA 0.227 4.348 4.120 0.001 0.000 0.267 136 V C 1.240 177.405 176.094 0.118 0.000 1.040 136 V CA -0.539 61.827 62.300 0.109 0.000 0.866 136 V CB 0.638 32.522 31.823 0.101 0.000 1.019 136 V HN 0.574 nan 8.190 nan 0.000 0.468 137 V N 3.314 123.173 119.914 -0.092 0.000 3.751 137 V HA 0.379 4.500 4.120 0.001 0.000 0.274 137 V C 0.641 176.755 176.094 0.033 0.000 0.960 137 V CA -0.623 61.607 62.300 -0.116 0.000 0.960 137 V CB 0.547 32.122 31.823 -0.414 0.000 1.244 137 V HN 0.906 nan 8.190 nan 0.000 0.417 138 Q N 0.767 120.624 119.800 0.095 0.000 2.395 138 Q HA 0.195 4.535 4.340 0.001 0.000 0.271 138 Q C -0.031 176.026 176.000 0.095 0.000 1.026 138 Q CA -0.022 55.849 55.803 0.112 0.000 0.900 138 Q CB 0.415 29.245 28.738 0.153 0.000 1.266 138 Q HN 0.748 nan 8.270 nan 0.000 0.430 139 S N 1.834 117.591 115.700 0.095 0.000 2.576 139 S HA 0.426 4.897 4.470 0.001 0.000 0.276 139 S C -0.717 173.994 174.600 0.185 0.000 1.339 139 S CA -0.441 57.824 58.200 0.108 0.000 1.039 139 S CB 0.148 63.395 63.200 0.078 0.000 0.902 139 S HN 0.531 nan 8.310 nan 0.000 0.516 140 F N 2.645 122.634 119.950 0.064 0.000 2.547 140 F HA 0.642 5.169 4.527 0.001 0.000 0.316 140 F C -1.501 174.391 175.800 0.153 0.000 1.121 140 F CA -1.342 56.710 58.000 0.087 0.000 0.911 140 F CB 1.064 40.085 39.000 0.035 0.000 1.179 140 F HN 0.511 nan 8.300 nan 0.000 0.443 141 F N 7.982 127.324 119.950 -1.012 0.000 2.477 141 F HA 0.649 5.176 4.527 0.001 0.000 0.335 141 F C -2.013 173.314 175.800 -0.789 0.000 1.130 141 F CA -0.917 56.711 58.000 -0.621 0.000 0.948 141 F CB 1.234 40.045 39.000 -0.314 0.000 1.154 141 F HN 0.482 nan 8.300 nan 0.000 0.439 142 L N 7.149 127.940 121.223 -0.720 0.000 2.295 142 L HA 0.617 4.958 4.340 0.001 0.000 0.285 142 L C -1.016 175.573 176.870 -0.470 0.000 1.035 142 L CA -0.601 54.040 54.840 -0.332 0.000 0.806 142 L CB 1.514 43.582 42.059 0.014 0.000 1.214 142 L HN 0.456 nan 8.230 nan 0.000 0.426 143 V N 4.544 124.346 119.914 -0.187 0.000 2.583 143 V HA 0.173 4.294 4.120 0.001 0.000 0.287 143 V C 0.229 176.272 176.094 -0.086 0.000 1.051 143 V CA -0.648 61.597 62.300 -0.092 0.000 1.010 143 V CB 1.033 32.899 31.823 0.071 0.000 0.988 143 V HN 0.674 nan 8.190 nan 0.000 0.478 144 Q N 3.685 123.437 119.800 -0.081 0.000 2.324 144 Q HA 0.457 4.798 4.340 0.001 0.000 0.257 144 Q C 0.706 176.694 176.000 -0.020 0.000 1.080 144 Q CA 0.760 56.535 55.803 -0.047 0.000 0.907 144 Q CB 0.616 29.331 28.738 -0.038 0.000 1.274 144 Q HN 1.196 nan 8.270 nan 0.000 0.434 145 S N 1.441 117.133 115.700 -0.014 0.000 4.237 145 S HA 0.134 4.605 4.470 0.001 0.000 0.399 145 S C 0.292 174.894 174.600 0.003 0.000 0.913 145 S CA 0.569 58.767 58.200 -0.004 0.000 1.039 145 S CB -2.031 nan 63.200 nan 0.000 0.751 145 S HN 0.891 nan 8.310 nan 0.000 0.561 146 Q N -2.665 117.137 119.800 0.003 0.000 1.919 146 Q HA 0.735 5.076 4.340 0.001 0.000 0.170 146 Q C -0.119 175.890 176.000 0.014 0.000 0.576 146 Q CA 1.180 56.992 55.803 0.014 0.000 1.100 146 Q CB -1.875 nan 28.738 nan 0.000 1.218 146 Q HN 2.726 nan 8.270 nan 0.000 0.595 154 L N 0.984 122.193 121.223 -0.024 0.000 2.421 154 L HA 0.646 4.987 4.340 0.001 0.000 0.263 154 L C 0.696 177.517 176.870 -0.082 0.000 1.122 154 L CA 1.192 55.994 54.840 -0.063 0.000 0.804 154 L CB 1.694 43.742 42.059 -0.019 0.000 1.150 154 L HN 0.619 nan 8.230 nan 0.000 0.457 155 A N 0.754 123.523 122.820 -0.085 0.000 2.406 155 A HA 0.113 4.433 4.320 0.001 0.000 0.216 155 A C -0.181 177.363 177.584 -0.066 0.000 2.848 155 A CA 0.332 52.325 52.037 -0.074 0.000 1.539 155 A CB -1.007 17.927 19.000 -0.110 0.000 0.422 155 A HN 0.686 nan 8.150 nan 0.000 0.522 156 V N -0.494 119.371 119.914 -0.082 0.000 3.093 156 V HA 0.736 4.857 4.120 0.001 0.000 0.320 156 V C 0.253 176.334 176.094 -0.021 0.000 1.093 156 V CA -0.471 61.799 62.300 -0.050 0.000 1.016 156 V CB 1.417 33.200 31.823 -0.067 0.000 1.096 156 V HN 0.479 nan 8.190 nan 0.000 0.452 157 E N 0.617 120.820 120.200 0.004 0.000 2.413 157 E HA -0.036 4.315 4.350 0.001 0.000 0.263 157 E C 0.200 176.812 176.600 0.019 0.000 1.015 157 E CA 0.367 56.777 56.400 0.016 0.000 0.916 157 E CB 1.013 30.730 29.700 0.029 0.000 0.947 157 E HN 0.858 nan 8.360 nan 0.000 0.440 158 D N 2.968 123.379 120.400 0.019 0.000 2.149 158 D HA -0.170 4.470 4.640 0.001 0.000 0.198 158 D C 0.842 177.160 176.300 0.030 0.000 0.990 158 D CA 1.815 55.828 54.000 0.020 0.000 0.839 158 D CB 0.152 40.963 40.800 0.019 0.000 0.948 158 D HN 0.504 nan 8.370 nan 0.000 0.460 159 D N -0.772 119.652 120.400 0.040 0.000 2.123 159 D HA -0.076 4.565 4.640 0.001 0.000 0.200 159 D C 2.066 178.413 176.300 0.079 0.000 0.976 159 D CA 0.410 54.443 54.000 0.053 0.000 0.831 159 D CB -0.034 40.797 40.800 0.052 0.000 0.974 159 D HN 0.012 nan 8.370 nan 0.000 0.469 160 V N 1.144 121.116 119.914 0.098 0.000 2.343 160 V HA -0.259 3.862 4.120 0.001 0.000 0.247 160 V C 2.397 178.546 176.094 0.092 0.000 1.051 160 V CA 1.890 64.293 62.300 0.171 0.000 1.036 160 V CB -0.743 31.182 31.823 0.170 0.000 0.654 160 V HN 0.266 nan 8.190 nan 0.000 0.451 161 A N -0.759 122.070 122.820 0.014 0.000 1.933 161 A HA -0.204 4.117 4.320 0.001 0.000 0.218 161 A C 2.486 180.045 177.584 -0.042 0.000 1.175 161 A CA 2.200 54.206 52.037 -0.053 0.000 0.628 161 A CB -0.642 18.340 19.000 -0.030 0.000 0.814 161 A HN 0.507 nan 8.150 nan 0.000 0.444 162 S N -0.273 115.430 115.700 0.006 0.000 2.356 162 S HA -0.202 4.269 4.470 0.001 0.000 0.223 162 S C 2.133 176.735 174.600 0.004 0.000 1.032 162 S CA 1.592 59.801 58.200 0.015 0.000 1.005 162 S CB -0.332 62.888 63.200 0.034 0.000 0.867 162 S HN 0.716 nan 8.310 nan 0.000 0.449 163 Q N 0.181 120.005 119.800 0.040 0.000 2.119 163 Q HA -0.071 4.269 4.340 0.001 0.000 0.201 163 Q C 2.272 178.231 176.000 -0.069 0.000 0.972 163 Q CA 0.981 56.834 55.803 0.083 0.000 0.847 163 Q CB -0.358 28.541 28.738 0.267 0.000 0.903 163 Q HN 0.377 nan 8.270 nan 0.000 0.433 164 L N 1.324 122.287 121.223 -0.433 0.000 1.994 164 L HA -0.198 4.143 4.340 0.001 0.000 0.208 164 L C 1.419 178.041 176.870 -0.413 0.000 1.071 164 L CA 1.990 56.274 54.840 -0.927 0.000 0.745 164 L CB -0.673 40.718 42.059 -1.114 0.000 0.892 164 L HN 0.146 nan 8.230 nan 0.000 0.431 165 N N -0.616 117.931 118.700 -0.255 0.000 2.223 165 N HA -0.174 4.566 4.740 0.001 0.000 0.185 165 N C 1.390 176.815 175.510 -0.141 0.000 1.016 165 N CA 1.065 53.975 53.050 -0.232 0.000 0.863 165 N CB -0.158 38.304 38.487 -0.040 0.000 0.983 165 N HN 0.441 nan 8.380 nan 0.000 0.429 166 N N 1.086 119.750 118.700 -0.060 0.000 2.188 166 N HA -0.056 4.685 4.740 0.001 0.000 0.184 166 N C 1.680 177.211 175.510 0.036 0.000 1.018 166 N CA 0.868 53.921 53.050 0.005 0.000 0.858 166 N CB -0.374 38.130 38.487 0.028 0.000 0.989 166 N HN 0.218 nan 8.380 nan 0.000 0.426 167 A N 1.220 124.045 122.820 0.008 0.000 1.902 167 A HA -0.059 4.262 4.320 0.001 0.000 0.217 167 A C 2.284 179.883 177.584 0.025 0.000 1.181 167 A CA 0.963 53.030 52.037 0.051 0.000 0.623 167 A CB -0.639 18.387 19.000 0.043 0.000 0.818 167 A HN 0.217 nan 8.150 nan 0.000 0.443 168 I N -0.221 120.296 120.570 -0.089 0.000 2.315 168 I HA -0.194 3.976 4.170 0.001 0.000 0.248 168 I C 1.739 177.875 176.117 0.032 0.000 1.117 168 I CA 1.258 62.514 61.300 -0.073 0.000 1.404 168 I CB -0.456 37.331 38.000 -0.355 0.000 1.071 168 I HN 0.215 nan 8.210 nan 0.000 0.419 169 D N -0.074 120.336 120.400 0.017 0.000 2.144 169 D HA -0.226 4.415 4.640 0.001 0.000 0.199 169 D C 2.060 178.432 176.300 0.120 0.000 0.984 169 D CA 1.384 55.439 54.000 0.092 0.000 0.834 169 D CB -0.336 40.521 40.800 0.095 0.000 0.955 169 D HN 0.357 nan 8.370 nan 0.000 0.465 170 H N 0.072 119.150 119.070 0.012 0.000 2.389 170 H HA -0.118 4.439 4.556 0.001 0.000 0.299 170 H C 1.835 177.151 175.328 -0.020 0.000 1.081 170 H CA 0.897 56.946 56.048 0.002 0.000 1.345 170 H CB -0.650 29.123 29.762 0.018 0.000 1.393 170 H HN 0.068 nan 8.280 nan 0.000 0.520 171 F N 1.701 121.566 119.950 -0.142 0.000 2.069 171 F HA -0.163 4.364 4.527 0.001 0.000 0.298 171 F C 2.834 178.513 175.800 -0.201 0.000 1.113 171 F CA 2.157 60.011 58.000 -0.244 0.000 1.214 171 F CB -0.565 38.324 39.000 -0.185 0.000 0.978 171 F HN 0.137 nan 8.300 nan 0.000 0.474 172 R N 0.435 120.736 120.500 -0.332 0.000 2.091 172 R HA -0.158 4.182 4.340 0.001 0.000 0.238 172 R C 2.289 178.389 176.300 -0.333 0.000 1.136 172 R CA 1.969 57.820 56.100 -0.415 0.000 0.959 172 R CB -0.599 29.610 30.300 -0.151 0.000 0.856 172 R HN 0.466 nan 8.270 nan 0.000 0.437 173 L N 0.868 122.004 121.223 -0.145 0.000 2.191 173 L HA -0.108 4.233 4.340 0.001 0.000 0.212 173 L C 2.410 179.227 176.870 -0.089 0.000 1.103 173 L CA 1.457 56.261 54.840 -0.060 0.000 0.769 173 L CB -0.348 41.751 42.059 0.066 0.000 0.908 173 L HN 0.363 nan 8.230 nan 0.000 0.438 174 S N -0.627 114.962 115.700 -0.185 0.000 2.603 174 S HA 0.097 4.568 4.470 0.001 0.000 0.220 174 S C 0.754 175.198 174.600 -0.260 0.000 0.967 174 S CA -0.329 57.764 58.200 -0.179 0.000 0.920 174 S CB -0.547 62.433 63.200 -0.367 0.000 0.773 174 S HN 0.217 nan 8.310 nan 0.000 0.529 175 L N 2.332 123.280 121.223 -0.457 0.000 2.453 175 L HA 0.316 4.657 4.340 0.001 0.000 0.272 175 L C 0.543 177.252 176.870 -0.267 0.000 1.182 175 L CA -0.222 54.282 54.840 -0.560 0.000 0.858 175 L CB 0.852 42.222 42.059 -1.148 0.000 1.120 175 L HN 0.179 nan 8.230 nan 0.000 0.474 176 S N 0.867 116.521 115.700 -0.078 0.000 2.454 176 S HA 0.267 4.737 4.470 0.001 0.000 0.306 176 S C 0.584 175.333 174.600 0.248 0.000 1.100 176 S CA -0.412 57.842 58.200 0.091 0.000 1.087 176 S CB 1.844 65.072 63.200 0.047 0.000 1.019 176 S HN 0.684 nan 8.310 nan 0.000 0.480 177 S N 3.530 119.370 115.700 0.234 0.000 2.412 177 S HA 0.143 4.614 4.470 0.001 0.000 0.223 177 S C 0.094 174.711 174.600 0.029 0.000 1.048 177 S CA 0.374 58.649 58.200 0.125 0.000 0.954 177 S CB -0.451 62.810 63.200 0.102 0.000 0.840 177 S HN 0.841 nan 8.310 nan 0.000 0.503 178 E N 2.210 122.426 120.200 0.026 0.000 2.384 178 E HA 0.170 4.520 4.350 0.001 0.000 0.266 178 E C -1.994 174.596 176.600 -0.016 0.000 1.012 178 E CA -1.404 54.996 56.400 -0.001 0.000 0.901 178 E CB 0.272 29.973 29.700 0.002 0.000 0.967 178 E HN 0.247 nan 8.360 nan 0.000 0.435 179 P HA -0.156 nan 4.420 nan 0.000 0.226 179 P C 0.903 178.151 177.300 -0.086 0.000 1.153 179 P CA 1.013 64.077 63.100 -0.060 0.000 0.777 179 P CB 0.186 31.854 31.700 -0.053 0.000 0.794 180 S N -0.754 114.912 115.700 -0.057 0.000 2.399 180 S HA -0.177 4.294 4.470 0.001 0.000 0.231 180 S C 1.914 176.479 174.600 -0.059 0.000 1.022 180 S CA 1.955 60.124 58.200 -0.052 0.000 0.983 180 S CB -2.120 61.065 63.200 -0.025 0.000 0.803 180 S HN 0.314 nan 8.310 nan 0.000 0.480 181 T N -1.193 113.333 114.554 -0.045 0.000 3.118 181 T HA 0.201 4.552 4.350 0.001 0.000 0.260 181 T C 1.669 176.338 174.700 -0.052 0.000 1.139 181 T CA 0.313 62.397 62.100 -0.027 0.000 1.085 181 T CB -0.306 68.563 68.868 0.002 0.000 0.934 181 T HN 0.182 nan 8.240 nan 0.000 0.518 182 R N 0.922 121.338 120.500 -0.141 0.000 2.139 182 R HA -0.055 4.286 4.340 0.001 0.000 0.243 182 R C 1.553 177.726 176.300 -0.212 0.000 1.145 182 R CA 1.323 57.286 56.100 -0.228 0.000 0.976 182 R CB -0.569 29.477 30.300 -0.423 0.000 0.866 182 R HN 0.569 nan 8.270 nan 0.000 0.449 183 H N -1.559 117.513 119.070 0.003 0.000 2.594 183 H HA 0.206 4.763 4.556 0.001 0.000 0.279 183 H C -0.414 174.924 175.328 0.016 0.000 1.042 183 H CA -0.583 55.460 56.048 -0.007 0.000 1.177 183 H CB 0.120 29.843 29.762 -0.065 0.000 1.524 183 H HN -0.049 nan 8.280 nan 0.000 0.537 184 L N 0.708 121.995 121.223 0.107 0.000 2.410 184 L HA 0.306 4.646 4.340 0.001 0.000 0.273 184 L C 1.459 178.380 176.870 0.086 0.000 1.144 184 L CA 1.168 56.055 54.840 0.077 0.000 0.863 184 L CB 0.707 42.793 42.059 0.045 0.000 1.140 184 L HN 0.559 nan 8.230 nan 0.000 0.463 185 G N 1.632 110.478 108.800 0.078 0.000 2.352 185 G HA2 -0.211 3.750 3.960 0.001 0.000 0.204 185 G HA3 -0.211 3.750 3.960 0.001 0.000 0.204 185 G C 0.369 175.292 174.900 0.038 0.000 1.004 185 G CA -0.170 44.974 45.100 0.074 0.000 0.648 185 G HN 0.685 nan 8.290 nan 0.000 0.491 186 H N 3.720 122.735 119.070 -0.092 0.000 2.722 186 H HA 0.341 4.897 4.556 0.001 0.000 0.328 186 H C -0.632 174.521 175.328 -0.292 0.000 1.067 186 H CA -0.744 55.125 56.048 -0.299 0.000 1.447 186 H CB 1.842 31.430 29.762 -0.290 0.000 1.469 186 H HN 0.169 nan 8.280 nan 0.000 0.544 187 P HA -0.116 nan 4.420 nan 0.000 0.218 187 P C 0.371 177.676 177.300 0.008 0.000 1.148 187 P CA 0.984 64.022 63.100 -0.103 0.000 0.822 187 P CB 0.717 32.318 31.700 -0.165 0.000 0.784 188 R N -0.105 120.478 120.500 0.138 0.000 2.639 188 R HA 0.244 4.585 4.340 0.001 0.000 0.273 188 R C -2.581 173.539 176.300 -0.300 0.000 1.732 188 R CA -1.779 54.308 56.100 -0.022 0.000 1.586 188 R CB 1.088 31.385 30.300 -0.005 0.000 1.263 188 R HN 0.121 nan 8.270 nan 0.000 0.615 189 P HA 0.117 nan 4.420 nan 0.000 0.225 189 P C 0.279 177.321 177.300 -0.429 0.000 1.768 189 P CA 0.394 63.183 63.100 -0.518 0.000 0.943 189 P CB 0.632 32.240 31.700 -0.153 0.000 1.936 190 S N -0.145 115.288 115.700 -0.445 0.000 3.050 190 S HA 0.040 4.511 4.470 0.001 0.000 0.261 190 S C 1.577 176.026 174.600 -0.252 0.000 1.057 190 S CA 0.416 58.450 58.200 -0.276 0.000 1.012 190 S CB -0.785 62.322 63.200 -0.154 0.000 0.919 190 S HN 0.061 nan 8.310 nan 0.000 0.429 191 L N 1.655 122.732 121.223 -0.243 0.000 2.660 191 L HA 0.636 4.976 4.340 0.001 0.000 0.238 191 L C 0.671 177.431 176.870 -0.183 0.000 1.161 191 L CA 1.678 56.432 54.840 -0.143 0.000 0.937 191 L CB -2.056 nan 42.059 nan 0.000 1.122 191 L HN 0.831 nan 8.230 nan 0.000 0.435 192 D N -3.485 116.657 120.400 -0.430 0.000 3.454 192 D HA 0.779 5.420 4.640 0.001 0.000 0.347 192 D C -0.108 175.724 176.300 -0.781 0.000 1.514 192 D CA 0.247 53.996 54.000 -0.418 0.000 0.811 192 D CB -0.465 nan 40.800 nan 0.000 1.380 192 D HN 2.193 nan 8.370 nan 0.000 0.494 193 A N 0.000 122.642 122.820 -0.297 0.000 2.254 193 A HA 0.000 4.321 4.320 0.001 0.000 0.244 193 A CA 0.000 52.080 52.037 0.071 0.000 0.836 193 A CB 0.000 19.001 19.000 0.001 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486