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 3o19_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVQPNFQQDK FLGRWFSAGL ASNSSWLREK KAALSMAKSV VAPATDGGLN DATA SEQUENCE LTSTFLRKNQ cETRTMLLQP AGSLGSYSYR XXXXXSTYSV SVVETDYDQY DATA SEQUENCE ALLYSQGSKG PGEDFRMATL YSRTQTPRAE LKEKFTAFCK AQGFTEDTIV DATA SEQUENCE FLPQTDKcM 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 V N 1.808 121.712 119.914 -0.016 0.000 2.680 2 V HA 0.646 4.829 4.120 0.106 0.000 0.309 2 V C -0.205 175.862 176.094 -0.046 0.000 1.052 2 V CA -0.581 61.682 62.300 -0.062 0.000 0.908 2 V CB 1.600 33.365 31.823 -0.096 0.000 1.001 2 V HN 0.957 nan 8.190 nan 0.000 0.431 3 Q N 5.555 125.310 119.800 -0.074 0.000 2.339 3 Q HA 0.068 4.472 4.340 0.106 0.000 0.308 3 Q C -2.454 173.594 176.000 0.081 0.000 1.097 3 Q CA -0.263 55.545 55.803 0.007 0.000 1.007 3 Q CB 0.375 29.135 28.738 0.036 0.000 1.051 3 Q HN 0.433 nan 8.270 nan 0.000 0.381 4 P HA 0.002 nan 4.420 nan 0.000 0.268 4 P C -0.858 176.524 177.300 0.137 0.000 1.205 4 P CA 0.196 63.349 63.100 0.089 0.000 0.771 4 P CB 0.510 32.250 31.700 0.068 0.000 0.858 5 N N -0.110 118.666 118.700 0.128 0.000 2.740 5 N HA -0.231 4.572 4.740 0.106 0.000 0.248 5 N C -0.398 175.226 175.510 0.190 0.000 1.062 5 N CA 0.497 53.623 53.050 0.127 0.000 0.704 5 N CB -1.835 36.710 38.487 0.096 0.000 0.968 5 N HN 0.403 nan 8.380 nan 0.000 0.547 6 F N 1.832 121.830 119.950 0.080 0.000 2.578 6 F HA 0.047 4.639 4.527 0.109 0.000 0.381 6 F C 0.706 176.580 175.800 0.123 0.000 1.069 6 F CA 0.199 58.279 58.000 0.133 0.000 1.231 6 F CB 0.597 39.623 39.000 0.042 0.000 1.086 6 F HN -0.006 nan 8.300 nan 0.000 0.564 7 Q N 6.939 126.382 119.800 -0.594 0.000 2.462 7 Q HA 0.065 4.468 4.340 0.106 0.000 0.247 7 Q C 0.866 176.403 176.000 -0.772 0.000 1.044 7 Q CA -0.238 55.218 55.803 -0.579 0.000 0.803 7 Q CB 1.422 29.825 28.738 -0.558 0.000 1.190 7 Q HN 0.917 nan 8.270 nan 0.000 0.507 8 Q N 2.336 121.820 119.800 -0.527 0.000 2.135 8 Q HA -0.218 4.185 4.340 0.106 0.000 0.204 8 Q C 0.885 176.885 176.000 0.000 0.000 0.981 8 Q CA 2.219 57.927 55.803 -0.157 0.000 0.856 8 Q CB 0.443 29.299 28.738 0.198 0.000 0.902 8 Q HN 0.621 nan 8.270 nan 0.000 0.425 9 D N 0.121 120.478 120.400 -0.072 0.000 2.178 9 D HA -0.197 4.506 4.640 0.106 0.000 0.201 9 D C 1.126 177.393 176.300 -0.055 0.000 0.980 9 D CA 1.284 55.259 54.000 -0.041 0.000 0.842 9 D CB -0.265 40.497 40.800 -0.063 0.000 0.948 9 D HN 0.280 nan 8.370 nan 0.000 0.472 10 K N -1.153 119.153 120.400 -0.156 0.000 2.418 10 K HA 0.040 4.424 4.320 0.106 0.000 0.195 10 K C 1.192 177.913 176.600 0.202 0.000 1.035 10 K CA 0.069 56.267 56.287 -0.149 0.000 1.003 10 K CB -0.083 32.059 32.500 -0.597 0.000 0.793 10 K HN 0.099 nan 8.250 nan 0.000 0.494 11 F N 1.605 121.646 119.950 0.152 0.000 2.776 11 F HA 0.181 4.771 4.527 0.104 0.000 0.300 11 F C 0.381 176.422 175.800 0.401 0.000 1.116 11 F CA -0.280 57.981 58.000 0.434 0.000 1.375 11 F CB 0.221 39.473 39.000 0.420 0.000 1.109 11 F HN -0.213 nan 8.300 nan 0.000 0.585 12 L N 0.193 121.500 121.223 0.141 0.000 2.472 12 L HA 0.444 4.847 4.340 0.106 0.000 0.260 12 L C 1.073 177.872 176.870 -0.119 0.000 1.209 12 L CA 0.411 55.255 54.840 0.006 0.000 0.817 12 L CB -0.384 41.681 42.059 0.009 0.000 1.106 12 L HN 0.359 nan 8.230 nan 0.000 0.479 13 G N 0.773 109.484 108.800 -0.149 0.000 2.428 13 G HA2 -0.175 3.849 3.960 0.106 0.000 0.202 13 G HA3 -0.175 3.849 3.960 0.106 0.000 0.202 13 G C -0.845 173.864 174.900 -0.318 0.000 1.247 13 G CA -0.476 44.483 45.100 -0.236 0.000 1.020 13 G HN 0.728 nan 8.290 nan 0.000 0.529 14 R N -0.302 119.947 120.500 -0.419 0.000 2.254 14 R HA 0.568 4.972 4.340 0.106 0.000 0.318 14 R C -1.012 174.905 176.300 -0.639 0.000 1.031 14 R CA -0.510 55.326 56.100 -0.441 0.000 0.905 14 R CB 0.457 30.525 30.300 -0.387 0.000 1.050 14 R HN 0.507 nan 8.270 nan 0.000 0.456 15 W N 3.997 125.040 121.300 -0.430 0.000 2.864 15 W HA 0.425 5.151 4.660 0.110 0.000 0.343 15 W C -1.024 175.274 176.519 -0.370 0.000 1.109 15 W CA -0.610 56.556 57.345 -0.297 0.000 1.192 15 W CB 1.352 30.647 29.460 -0.275 0.000 1.426 15 W HN 0.357 nan 8.180 nan 0.000 0.529 16 F N 1.065 121.265 119.950 0.416 0.000 2.469 16 F HA 0.378 4.967 4.527 0.104 0.000 0.332 16 F C 0.552 176.512 175.800 0.267 0.000 1.103 16 F CA -0.974 57.191 58.000 0.276 0.000 0.979 16 F CB 1.624 40.716 39.000 0.154 0.000 1.137 16 F HN 0.016 nan 8.300 nan 0.000 0.463 17 S N 2.220 118.092 115.700 0.286 0.000 2.701 17 S HA 0.357 4.890 4.470 0.106 0.000 0.317 17 S C 0.839 175.413 174.600 -0.042 0.000 1.149 17 S CA -0.271 57.890 58.200 -0.065 0.000 1.052 17 S CB 0.662 63.811 63.200 -0.085 0.000 1.257 17 S HN 0.783 nan 8.310 nan 0.000 0.532 18 A N 3.101 125.874 122.820 -0.079 0.000 1.956 18 A HA 0.559 4.943 4.320 0.106 0.000 0.212 18 A C 1.140 178.712 177.584 -0.020 0.000 1.188 18 A CA 0.490 52.531 52.037 0.005 0.000 0.675 18 A CB -0.046 18.989 19.000 0.057 0.000 0.845 18 A HN 0.714 nan 8.150 nan 0.000 0.455 19 G N -1.120 107.488 108.800 -0.320 0.000 2.612 19 G HA2 0.564 4.587 3.960 0.106 0.000 0.298 19 G HA3 0.564 4.587 3.960 0.106 0.000 0.298 19 G C -1.703 172.839 174.900 -0.596 0.000 1.336 19 G CA -0.363 44.391 45.100 -0.577 0.000 0.953 19 G HN 0.619 nan 8.290 nan 0.000 0.482 20 L N 0.568 121.607 121.223 -0.306 0.000 2.472 20 L HA 0.909 5.312 4.340 0.106 0.000 0.260 20 L C -0.716 176.116 176.870 -0.063 0.000 0.963 20 L CA -0.657 54.107 54.840 -0.127 0.000 0.829 20 L CB 2.179 44.139 42.059 -0.165 0.000 1.348 20 L HN 1.114 nan 8.230 nan 0.000 0.408 21 A N 2.692 125.407 122.820 -0.174 0.000 2.408 21 A HA 0.850 5.233 4.320 0.106 0.000 0.295 21 A C -1.200 176.042 177.584 -0.570 0.000 1.040 21 A CA -0.195 51.531 52.037 -0.520 0.000 0.707 21 A CB 1.672 20.051 19.000 -1.035 0.000 1.235 21 A HN 0.796 nan 8.150 nan 0.000 0.418 22 S N 0.959 116.512 115.700 -0.246 0.000 2.546 22 S HA 0.479 5.012 4.470 0.106 0.000 0.274 22 S C 0.123 174.808 174.600 0.142 0.000 1.121 22 S CA -0.306 57.877 58.200 -0.030 0.000 0.887 22 S CB 1.072 64.282 63.200 0.016 0.000 1.094 22 S HN 0.971 nan 8.310 nan 0.000 0.474 23 N N 1.779 120.582 118.700 0.172 0.000 2.322 23 N HA 0.069 4.873 4.740 0.106 0.000 0.194 23 N C -0.041 175.556 175.510 0.144 0.000 1.126 23 N CA -0.095 53.037 53.050 0.137 0.000 0.845 23 N CB 0.326 38.848 38.487 0.058 0.000 0.976 23 N HN 0.271 nan 8.380 nan 0.000 0.475 24 S N -0.408 115.415 115.700 0.205 0.000 2.448 24 S HA 0.349 4.882 4.470 0.106 0.000 0.320 24 S C 0.667 175.405 174.600 0.229 0.000 1.071 24 S CA -0.635 57.736 58.200 0.285 0.000 1.113 24 S CB 0.702 64.201 63.200 0.499 0.000 0.972 24 S HN 0.198 nan 8.310 nan 0.000 0.465 25 S N 4.108 119.922 115.700 0.189 0.000 2.368 25 S HA -0.109 4.425 4.470 0.106 0.000 0.225 25 S C 1.245 175.943 174.600 0.164 0.000 1.030 25 S CA 1.335 59.620 58.200 0.142 0.000 0.999 25 S CB -0.499 62.773 63.200 0.121 0.000 0.844 25 S HN 0.961 nan 8.310 nan 0.000 0.459 26 W N 2.113 123.443 121.300 0.049 0.000 2.335 26 W HA -0.119 4.596 4.660 0.092 0.000 0.311 26 W C 1.966 178.498 176.519 0.022 0.000 1.213 26 W CA 1.276 58.639 57.345 0.031 0.000 1.274 26 W CB -0.523 28.954 29.460 0.028 0.000 1.148 26 W HN 0.274 nan 8.180 nan 0.000 0.498 27 L N 0.902 122.251 121.223 0.211 0.000 2.056 27 L HA -0.123 4.280 4.340 0.106 0.000 0.207 27 L C 2.734 179.528 176.870 -0.126 0.000 1.078 27 L CA 1.668 56.488 54.840 -0.033 0.000 0.749 27 L CB -0.628 41.595 42.059 0.273 0.000 0.901 27 L HN -0.096 nan 8.230 nan 0.000 0.433 28 R N -0.092 120.396 120.500 -0.021 0.000 2.083 28 R HA -0.219 4.185 4.340 0.106 0.000 0.237 28 R C 2.110 178.340 176.300 -0.117 0.000 1.137 28 R CA 2.108 58.175 56.100 -0.056 0.000 0.951 28 R CB -0.508 29.786 30.300 -0.011 0.000 0.851 28 R HN 0.527 nan 8.270 nan 0.000 0.434 29 E N 0.352 120.468 120.200 -0.139 0.000 2.077 29 E HA -0.146 4.267 4.350 0.106 0.000 0.193 29 E C 2.020 178.473 176.600 -0.246 0.000 0.989 29 E CA 0.850 57.153 56.400 -0.162 0.000 0.800 29 E CB 0.109 29.724 29.700 -0.141 0.000 0.746 29 E HN 0.088 nan 8.360 nan 0.000 0.452 30 K N 0.935 121.087 120.400 -0.412 0.000 2.057 30 K HA -0.110 4.273 4.320 0.106 0.000 0.207 30 K C 1.920 178.329 176.600 -0.318 0.000 1.049 30 K CA 1.052 57.060 56.287 -0.464 0.000 0.931 30 K CB -0.108 31.924 32.500 -0.779 0.000 0.714 30 K HN 0.001 nan 8.250 nan 0.000 0.440 31 K N 0.410 120.644 120.400 -0.276 0.000 2.097 31 K HA 0.009 4.393 4.320 0.106 0.000 0.205 31 K C 2.047 178.551 176.600 -0.160 0.000 1.050 31 K CA 1.075 57.227 56.287 -0.225 0.000 0.938 31 K CB -0.293 32.096 32.500 -0.185 0.000 0.718 31 K HN 0.116 nan 8.250 nan 0.000 0.442 32 A N 1.155 123.896 122.820 -0.132 0.000 2.066 32 A HA 0.042 4.425 4.320 0.106 0.000 0.218 32 A C 2.080 179.622 177.584 -0.071 0.000 1.157 32 A CA 1.434 53.420 52.037 -0.085 0.000 0.670 32 A CB -0.295 18.664 19.000 -0.069 0.000 0.804 32 A HN 0.250 nan 8.150 nan 0.000 0.453 33 A N -0.897 121.866 122.820 -0.094 0.000 2.238 33 A HA 0.515 4.898 4.320 0.106 0.000 0.208 33 A C 0.626 178.187 177.584 -0.038 0.000 1.177 33 A CA 0.095 52.093 52.037 -0.065 0.000 0.804 33 A CB -0.325 18.625 19.000 -0.083 0.000 0.823 33 A HN 0.424 nan 8.150 nan 0.000 0.482 34 L N -1.660 119.535 121.223 -0.046 0.000 2.279 34 L HA 0.540 4.943 4.340 0.106 0.000 0.262 34 L C -0.364 176.523 176.870 0.027 0.000 1.019 34 L CA -0.758 54.088 54.840 0.010 0.000 0.823 34 L CB 2.161 44.196 42.059 -0.040 0.000 1.358 34 L HN -0.104 nan 8.230 nan 0.000 0.432 35 S N 1.775 117.528 115.700 0.088 0.000 2.498 35 S HA 0.588 5.121 4.470 0.106 0.000 0.317 35 S C -0.364 174.317 174.600 0.135 0.000 1.090 35 S CA -0.749 57.500 58.200 0.082 0.000 1.089 35 S CB 1.296 64.539 63.200 0.071 0.000 0.997 35 S HN 0.329 nan 8.310 nan 0.000 0.470 36 M N 2.952 122.619 119.600 0.112 0.000 2.217 36 M HA 0.360 4.903 4.480 0.106 0.000 0.354 36 M C 0.985 177.396 176.300 0.185 0.000 1.225 36 M CA -0.251 55.143 55.300 0.158 0.000 1.137 36 M CB 0.234 32.905 32.600 0.118 0.000 1.576 36 M HN 0.765 nan 8.290 nan 0.000 0.461 37 A N 4.635 127.580 122.820 0.208 0.000 2.054 37 A HA 0.248 4.632 4.320 0.106 0.000 0.221 37 A C 0.530 178.284 177.584 0.284 0.000 1.587 37 A CA 0.738 52.900 52.037 0.209 0.000 0.664 37 A CB 0.443 19.523 19.000 0.133 0.000 1.248 37 A HN 0.830 nan 8.150 nan 0.000 0.527 38 K N -1.766 118.716 120.400 0.137 0.000 2.555 38 K HA 0.692 5.075 4.320 0.106 0.000 0.279 38 K C -1.430 175.159 176.600 -0.019 0.000 0.986 38 K CA -0.571 55.679 56.287 -0.061 0.000 0.880 38 K CB 1.551 33.903 32.500 -0.246 0.000 1.474 38 K HN 0.111 nan 8.250 nan 0.000 0.433 39 S N 0.463 116.122 115.700 -0.069 0.000 2.536 39 S HA 0.597 5.130 4.470 0.106 0.000 0.298 39 S C -1.176 173.370 174.600 -0.090 0.000 1.083 39 S CA -0.796 57.395 58.200 -0.015 0.000 0.995 39 S CB 1.857 65.100 63.200 0.071 0.000 1.058 39 S HN 0.375 nan 8.310 nan 0.000 0.488 40 V N 2.643 122.511 119.914 -0.077 0.000 2.487 40 V HA 0.476 4.660 4.120 0.106 0.000 0.298 40 V C -0.653 175.391 176.094 -0.084 0.000 1.028 40 V CA -0.676 61.569 62.300 -0.092 0.000 0.860 40 V CB 1.827 33.599 31.823 -0.084 0.000 0.991 40 V HN 0.673 nan 8.190 nan 0.000 0.427 41 V N 4.272 124.134 119.914 -0.088 0.000 2.370 41 V HA 0.861 5.045 4.120 0.106 0.000 0.279 41 V C 0.334 176.400 176.094 -0.047 0.000 1.029 41 V CA -0.133 62.110 62.300 -0.094 0.000 0.870 41 V CB 1.307 33.017 31.823 -0.189 0.000 0.984 41 V HN 1.038 nan 8.190 nan 0.000 0.451 42 A N 7.134 129.942 122.820 -0.021 0.000 2.498 42 A HA 0.958 5.341 4.320 0.106 0.000 0.298 42 A C -3.081 174.520 177.584 0.029 0.000 1.075 42 A CA -1.948 50.090 52.037 0.002 0.000 0.714 42 A CB 2.094 21.088 19.000 -0.009 0.000 1.299 42 A HN 0.590 nan 8.150 nan 0.000 0.407 43 P HA 0.377 nan 4.420 nan 0.000 0.271 43 P C -0.124 177.207 177.300 0.052 0.000 1.216 43 P CA 0.270 63.410 63.100 0.066 0.000 0.771 43 P CB 0.971 32.709 31.700 0.064 0.000 0.864 44 A N 2.585 125.443 122.820 0.063 0.000 2.257 44 A HA 0.360 4.743 4.320 0.106 0.000 0.289 44 A C 1.507 179.124 177.584 0.055 0.000 1.095 44 A CA 0.074 52.144 52.037 0.056 0.000 0.836 44 A CB -0.511 18.528 19.000 0.065 0.000 1.111 44 A HN 0.614 nan 8.150 nan 0.000 0.497 45 T N -1.763 112.819 114.554 0.046 0.000 3.052 45 T HA -0.062 4.351 4.350 0.106 0.000 0.270 45 T C 0.406 175.134 174.700 0.047 0.000 1.147 45 T CA 1.679 63.803 62.100 0.041 0.000 1.089 45 T CB -0.483 68.405 68.868 0.034 0.000 0.875 45 T HN 0.728 nan 8.240 nan 0.000 0.541 46 D N -0.076 120.360 120.400 0.060 0.000 2.666 46 D HA 0.546 5.250 4.640 0.106 0.000 0.252 46 D C 1.469 177.820 176.300 0.086 0.000 1.143 46 D CA -0.239 53.801 54.000 0.067 0.000 1.096 46 D CB 0.651 41.492 40.800 0.069 0.000 1.260 46 D HN -0.046 nan 8.370 nan 0.000 0.633 47 G N -1.258 107.599 108.800 0.095 0.000 2.956 47 G HA2 0.319 4.342 3.960 0.106 0.000 0.207 47 G HA3 0.319 4.342 3.960 0.106 0.000 0.207 47 G C 0.614 175.627 174.900 0.189 0.000 1.162 47 G CA 0.421 45.592 45.100 0.118 0.000 0.796 47 G HN 0.411 nan 8.290 nan 0.000 0.527 48 G N -0.659 108.259 108.800 0.197 0.000 2.736 48 G HA2 0.639 4.662 3.960 0.106 0.000 0.229 48 G HA3 0.639 4.662 3.960 0.106 0.000 0.229 48 G C -0.863 174.143 174.900 0.176 0.000 1.380 48 G CA -0.848 44.421 45.100 0.282 0.000 1.040 48 G HN 0.200 nan 8.290 nan 0.000 0.568 49 L N -0.013 121.243 121.223 0.055 0.000 2.388 49 L HA 0.414 4.818 4.340 0.106 0.000 0.264 49 L C -1.018 175.842 176.870 -0.017 0.000 0.998 49 L CA -1.072 53.757 54.840 -0.018 0.000 0.817 49 L CB 2.394 44.356 42.059 -0.161 0.000 1.338 49 L HN 0.288 nan 8.230 nan 0.000 0.414 50 N N 2.477 121.175 118.700 -0.003 0.000 2.425 50 N HA 0.398 5.201 4.740 0.106 0.000 0.268 50 N C -1.146 174.344 175.510 -0.033 0.000 0.991 50 N CA -0.405 52.644 53.050 -0.003 0.000 0.931 50 N CB 2.206 40.701 38.487 0.013 0.000 1.130 50 N HN 0.296 nan 8.380 nan 0.000 0.493 51 L N 2.732 123.928 121.223 -0.045 0.000 2.277 51 L HA 0.412 4.816 4.340 0.106 0.000 0.284 51 L C -0.456 176.395 176.870 -0.033 0.000 1.028 51 L CA -0.129 54.669 54.840 -0.070 0.000 0.835 51 L CB 0.795 42.791 42.059 -0.106 0.000 1.215 51 L HN 0.345 nan 8.230 nan 0.000 0.425 52 T N 3.345 117.884 114.554 -0.024 0.000 2.756 52 T HA 0.454 4.868 4.350 0.106 0.000 0.290 52 T C -0.156 174.560 174.700 0.028 0.000 0.985 52 T CA -0.335 61.769 62.100 0.006 0.000 0.955 52 T CB 0.758 69.624 68.868 -0.003 0.000 0.930 52 T HN 0.620 nan 8.240 nan 0.000 0.451 53 S N 2.785 118.535 115.700 0.083 0.000 2.451 53 S HA 0.574 5.108 4.470 0.106 0.000 0.301 53 S C 0.150 174.885 174.600 0.225 0.000 1.116 53 S CA -0.764 57.529 58.200 0.155 0.000 1.093 53 S CB 1.164 64.469 63.200 0.175 0.000 1.017 53 S HN 0.650 nan 8.310 nan 0.000 0.482 54 T N 4.431 119.092 114.554 0.178 0.000 2.797 54 T HA 0.731 5.145 4.350 0.106 0.000 0.279 54 T C -0.606 174.212 174.700 0.196 0.000 0.991 54 T CA -0.480 61.664 62.100 0.073 0.000 0.979 54 T CB 0.196 69.064 68.868 -0.001 0.000 0.943 54 T HN 0.544 nan 8.240 nan 0.000 0.444 55 F N 0.962 120.920 119.950 0.014 0.000 2.711 55 F HA 0.822 5.416 4.527 0.112 0.000 0.313 55 F C -1.886 173.919 175.800 0.010 0.000 1.141 55 F CA -1.761 56.248 58.000 0.015 0.000 0.941 55 F CB 1.029 40.032 39.000 0.005 0.000 1.349 55 F HN 0.364 nan 8.300 nan 0.000 0.464 56 L N 2.593 123.928 121.223 0.186 0.000 2.296 56 L HA 0.616 5.020 4.340 0.106 0.000 0.286 56 L C -0.616 176.353 176.870 0.164 0.000 1.023 56 L CA -0.474 54.417 54.840 0.084 0.000 0.812 56 L CB 1.360 43.456 42.059 0.062 0.000 1.223 56 L HN 0.821 nan 8.230 nan 0.000 0.421 57 R N 4.473 125.039 120.500 0.110 0.000 2.476 57 R HA 0.342 4.745 4.340 0.106 0.000 0.305 57 R C -0.524 175.808 176.300 0.055 0.000 0.965 57 R CA -0.607 55.566 56.100 0.122 0.000 0.867 57 R CB 0.791 31.202 30.300 0.186 0.000 1.176 57 R HN 0.473 nan 8.270 nan 0.000 0.447 58 K N 3.523 123.948 120.400 0.043 0.000 3.278 58 K HA -0.278 4.105 4.320 0.106 0.000 0.270 58 K C -0.388 176.222 176.600 0.016 0.000 0.955 58 K CA 1.053 57.355 56.287 0.025 0.000 0.723 58 K CB -1.459 31.054 32.500 0.022 0.000 1.382 58 K HN 0.969 nan 8.250 nan 0.000 0.461 59 N N -0.528 118.182 118.700 0.017 0.000 2.753 59 N HA -0.197 4.607 4.740 0.106 0.000 0.251 59 N C -0.760 174.747 175.510 -0.004 0.000 1.097 59 N CA 1.210 54.264 53.050 0.007 0.000 0.786 59 N CB -0.230 38.260 38.487 0.005 0.000 1.137 59 N HN 0.554 nan 8.380 nan 0.000 0.566 60 Q N -0.075 119.719 119.800 -0.010 0.000 2.322 60 Q HA 0.318 4.721 4.340 0.106 0.000 0.265 60 Q C -0.194 175.761 176.000 -0.073 0.000 0.985 60 Q CA -0.348 55.435 55.803 -0.034 0.000 0.849 60 Q CB 1.836 30.557 28.738 -0.029 0.000 1.274 60 Q HN 0.203 nan 8.270 nan 0.000 0.449 61 c N 2.809 121.354 118.600 -0.092 0.000 2.632 61 c HA 0.241 4.875 4.570 0.106 0.000 0.415 61 c C 0.650 174.591 174.090 -0.249 0.000 1.332 61 c CA -0.018 56.219 56.329 -0.153 0.000 1.874 61 c CB -0.498 41.947 42.510 -0.107 0.000 2.596 61 c HN 0.704 nan 8.230 nan 0.000 0.590 62 E N 0.422 120.330 120.200 -0.486 0.000 2.393 62 E HA 0.627 5.040 4.350 0.106 0.000 0.273 62 E C -0.821 175.324 176.600 -0.759 0.000 0.918 62 E CA -0.487 55.538 56.400 -0.624 0.000 0.773 62 E CB 2.370 31.611 29.700 -0.766 0.000 1.275 62 E HN 0.743 nan 8.360 nan 0.000 0.451 63 T N -0.569 113.742 114.554 -0.404 0.000 2.909 63 T HA 0.670 5.083 4.350 0.106 0.000 0.299 63 T C -0.646 174.071 174.700 0.029 0.000 1.073 63 T CA -1.122 60.874 62.100 -0.172 0.000 0.999 63 T CB 1.555 70.372 68.868 -0.086 0.000 1.098 63 T HN 0.213 nan 8.240 nan 0.000 0.477 64 R N 1.484 122.091 120.500 0.178 0.000 2.628 64 R HA 0.649 5.052 4.340 0.106 0.000 0.288 64 R C -1.031 175.331 176.300 0.104 0.000 0.980 64 R CA -0.688 55.514 56.100 0.170 0.000 0.891 64 R CB 2.207 32.653 30.300 0.244 0.000 1.188 64 R HN 0.845 nan 8.270 nan 0.000 0.450 65 T N 3.271 117.871 114.554 0.077 0.000 2.797 65 T HA 0.547 4.961 4.350 0.106 0.000 0.279 65 T C 0.149 174.890 174.700 0.068 0.000 0.991 65 T CA -0.483 61.650 62.100 0.055 0.000 0.979 65 T CB 1.236 70.132 68.868 0.046 0.000 0.943 65 T HN 0.258 nan 8.240 nan 0.000 0.444 66 M N 3.454 123.074 119.600 0.034 0.000 2.181 66 M HA 0.411 4.954 4.480 0.106 0.000 0.323 66 M C -0.944 175.412 176.300 0.093 0.000 1.004 66 M CA -1.019 54.313 55.300 0.054 0.000 0.941 66 M CB 1.877 34.358 32.600 -0.197 0.000 1.579 66 M HN 0.361 nan 8.290 nan 0.000 0.427 67 L N 5.740 127.087 121.223 0.207 0.000 2.315 67 L HA 0.402 4.806 4.340 0.106 0.000 0.283 67 L C -1.255 175.746 176.870 0.219 0.000 1.089 67 L CA 0.226 55.164 54.840 0.164 0.000 0.833 67 L CB 0.258 42.401 42.059 0.141 0.000 1.170 67 L HN 0.613 nan 8.230 nan 0.000 0.442 68 L N 6.218 127.510 121.223 0.115 0.000 2.272 68 L HA 0.405 4.809 4.340 0.106 0.000 0.284 68 L C 0.136 177.132 176.870 0.210 0.000 1.045 68 L CA -0.388 54.528 54.840 0.127 0.000 0.842 68 L CB 0.700 42.683 42.059 -0.128 0.000 1.224 68 L HN 0.659 nan 8.230 nan 0.000 0.430 69 Q N 4.006 123.956 119.800 0.249 0.000 2.340 69 Q HA 0.283 4.687 4.340 0.106 0.000 0.249 69 Q C -2.240 173.936 176.000 0.294 0.000 0.957 69 Q CA -1.933 54.007 55.803 0.229 0.000 0.882 69 Q CB 0.541 29.367 28.738 0.148 0.000 1.235 69 Q HN 0.310 nan 8.270 nan 0.000 0.439 70 P HA -0.051 nan 4.420 nan 0.000 0.266 70 P C -0.799 176.512 177.300 0.018 0.000 1.195 70 P CA 0.332 63.481 63.100 0.083 0.000 0.768 70 P CB 0.621 32.359 31.700 0.064 0.000 0.838 71 A N 2.448 125.218 122.820 -0.083 0.000 2.564 71 A HA 0.530 4.913 4.320 0.106 0.000 0.279 71 A C 1.368 178.918 177.584 -0.056 0.000 1.232 71 A CA 0.448 52.458 52.037 -0.046 0.000 0.950 71 A CB -0.839 18.137 19.000 -0.040 0.000 1.138 71 A HN 0.676 nan 8.150 nan 0.000 0.526 72 G N -0.566 108.196 108.800 -0.064 0.000 2.194 72 G HA2 -0.123 3.900 3.960 0.106 0.000 0.236 72 G HA3 -0.123 3.900 3.960 0.106 0.000 0.236 72 G C 0.242 175.110 174.900 -0.052 0.000 0.987 72 G CA 0.505 45.579 45.100 -0.042 0.000 0.635 72 G HN 1.877 nan 8.290 nan 0.000 0.520 73 S N -0.480 115.165 115.700 -0.093 0.000 2.541 73 S HA 0.751 5.284 4.470 0.106 0.000 0.271 73 S C -0.305 174.209 174.600 -0.142 0.000 1.133 73 S CA -1.040 57.109 58.200 -0.085 0.000 0.876 73 S CB 2.010 65.170 63.200 -0.067 0.000 1.105 73 S HN 0.795 nan 8.310 nan 0.000 0.470 74 L N 2.296 123.480 121.223 -0.065 0.000 2.499 74 L HA 0.470 4.873 4.340 0.106 0.000 0.273 74 L C 1.591 178.364 176.870 -0.162 0.000 1.195 74 L CA 0.903 55.738 54.840 -0.009 0.000 0.882 74 L CB -0.226 41.931 42.059 0.163 0.000 1.133 74 L HN 1.318 nan 8.230 nan 0.000 0.483 75 G N 2.186 110.712 108.800 -0.457 0.000 2.195 75 G HA2 -0.250 3.774 3.960 0.106 0.000 0.246 75 G HA3 -0.250 3.774 3.960 0.106 0.000 0.246 75 G C 0.236 174.735 174.900 -0.668 0.000 0.984 75 G CA 0.058 44.553 45.100 -1.009 0.000 0.633 75 G HN 0.550 nan 8.290 nan 0.000 0.525 76 S N 0.228 115.539 115.700 -0.648 0.000 2.437 76 S HA 0.811 5.345 4.470 0.106 0.000 0.305 76 S C -0.736 173.486 174.600 -0.629 0.000 1.109 76 S CA -0.462 57.485 58.200 -0.423 0.000 1.099 76 S CB 1.300 64.367 63.200 -0.222 0.000 1.004 76 S HN 0.388 nan 8.310 nan 0.000 0.475 77 Y N 0.246 120.539 120.300 -0.012 0.000 2.665 77 Y HA 0.707 5.319 4.550 0.104 0.000 0.336 77 Y C 0.342 176.291 175.900 0.082 0.000 1.085 77 Y CA -0.982 57.142 58.100 0.039 0.000 1.096 77 Y CB 1.726 40.213 38.460 0.045 0.000 1.301 77 Y HN 0.541 nan 8.280 nan 0.000 0.493 78 S N 0.323 116.197 115.700 0.290 0.000 2.538 78 S HA 0.551 5.084 4.470 0.106 0.000 0.288 78 S C -2.262 172.515 174.600 0.295 0.000 1.108 78 S CA -0.463 57.880 58.200 0.239 0.000 0.971 78 S CB 0.685 63.972 63.200 0.146 0.000 1.041 78 S HN 0.512 nan 8.310 nan 0.000 0.483 79 Y N 4.252 124.659 120.300 0.178 0.000 2.361 79 Y HA 0.645 5.255 4.550 0.099 0.000 0.337 79 Y C -0.295 175.727 175.900 0.205 0.000 0.965 79 Y CA -0.696 57.505 58.100 0.168 0.000 1.091 79 Y CB 1.093 39.642 38.460 0.149 0.000 1.182 79 Y HN 0.823 nan 8.280 nan 0.000 0.450 87 T N 1.988 116.311 114.554 -0.385 0.000 2.887 87 T HA 0.734 5.147 4.350 0.106 0.000 0.288 87 T C -1.650 172.803 174.700 -0.412 0.000 1.021 87 T CA -0.392 61.556 62.100 -0.254 0.000 1.000 87 T CB 0.722 69.523 68.868 -0.111 0.000 1.034 87 T HN 0.455 nan 8.240 nan 0.000 0.467 88 Y N 0.765 121.133 120.300 0.113 0.000 2.425 88 Y HA 0.500 5.100 4.550 0.083 0.000 0.344 88 Y C 0.618 176.617 175.900 0.165 0.000 0.969 88 Y CA -1.155 57.047 58.100 0.170 0.000 1.052 88 Y CB 1.724 40.337 38.460 0.255 0.000 1.215 88 Y HN 0.669 nan 8.280 nan 0.000 0.451 89 S N 1.515 117.376 115.700 0.270 0.000 2.537 89 S HA 0.736 5.270 4.470 0.106 0.000 0.275 89 S C -0.869 173.861 174.600 0.217 0.000 1.272 89 S CA -0.599 57.726 58.200 0.209 0.000 1.050 89 S CB 0.979 64.270 63.200 0.152 0.000 0.961 89 S HN 0.398 nan 8.310 nan 0.000 0.496 90 V N 3.063 123.104 119.914 0.212 0.000 2.483 90 V HA 0.571 4.755 4.120 0.106 0.000 0.297 90 V C -0.351 175.851 176.094 0.179 0.000 1.027 90 V CA -0.579 61.834 62.300 0.188 0.000 0.855 90 V CB 1.620 33.553 31.823 0.182 0.000 0.995 90 V HN 1.007 nan 8.190 nan 0.000 0.424 91 S N 3.091 118.876 115.700 0.142 0.000 2.500 91 S HA 0.547 5.081 4.470 0.106 0.000 0.301 91 S C -0.333 174.248 174.600 -0.032 0.000 1.092 91 S CA -0.617 57.615 58.200 0.053 0.000 1.030 91 S CB 2.019 65.276 63.200 0.095 0.000 1.031 91 S HN 0.441 nan 8.310 nan 0.000 0.483 92 V N 4.194 123.963 119.914 -0.242 0.000 2.352 92 V HA 0.087 4.270 4.120 0.106 0.000 0.253 92 V C 1.104 177.039 176.094 -0.266 0.000 1.083 92 V CA -0.034 62.047 62.300 -0.365 0.000 0.993 92 V CB 0.205 31.548 31.823 -0.800 0.000 1.111 92 V HN 0.856 nan 8.190 nan 0.000 0.490 93 V N 3.287 123.108 119.914 -0.156 0.000 2.488 93 V HA 0.049 4.233 4.120 0.106 0.000 0.246 93 V C 0.893 176.909 176.094 -0.131 0.000 1.046 93 V CA 1.302 63.532 62.300 -0.117 0.000 1.053 93 V CB -0.137 31.621 31.823 -0.109 0.000 0.679 93 V HN 0.925 nan 8.190 nan 0.000 0.458 94 E N -1.259 118.843 120.200 -0.163 0.000 2.335 94 E HA 0.493 4.906 4.350 0.106 0.000 0.280 94 E C -1.209 175.273 176.600 -0.197 0.000 0.918 94 E CA -0.169 56.172 56.400 -0.099 0.000 0.765 94 E CB 2.356 32.064 29.700 0.014 0.000 1.218 94 E HN 0.120 nan 8.360 nan 0.000 0.425 95 T N 1.578 115.913 114.554 -0.364 0.000 2.942 95 T HA 0.205 4.619 4.350 0.106 0.000 0.327 95 T C -1.211 173.034 174.700 -0.758 0.000 1.360 95 T CA -0.463 61.209 62.100 -0.712 0.000 1.055 95 T CB 1.093 69.638 68.868 -0.538 0.000 1.261 95 T HN 0.584 nan 8.240 nan 0.000 0.485 96 D N 1.753 121.690 120.400 -0.771 0.000 2.431 96 D HA 0.144 4.848 4.640 0.106 0.000 0.213 96 D C 0.713 177.009 176.300 -0.006 0.000 1.130 96 D CA -0.094 53.739 54.000 -0.277 0.000 0.834 96 D CB -0.302 40.474 40.800 -0.039 0.000 0.985 96 D HN 0.664 nan 8.370 nan 0.000 0.504 97 Y N 0.504 120.868 120.300 0.107 0.000 2.884 97 Y HA -0.361 4.253 4.550 0.107 0.000 0.483 97 Y C 1.226 177.203 175.900 0.128 0.000 1.209 97 Y CA 1.578 59.822 58.100 0.239 0.000 2.681 97 Y CB -1.733 36.802 38.460 0.125 0.000 0.894 97 Y HN 0.364 nan 8.280 nan 0.000 0.529 98 D N -0.388 120.130 120.400 0.196 0.000 2.398 98 D HA 0.153 4.856 4.640 0.106 0.000 0.210 98 D C 1.274 177.615 176.300 0.068 0.000 1.094 98 D CA 0.884 54.921 54.000 0.062 0.000 0.839 98 D CB 0.144 40.981 40.800 0.062 0.000 0.963 98 D HN 0.688 nan 8.370 nan 0.000 0.506 99 Q N -1.138 118.766 119.800 0.173 0.000 2.570 99 Q HA 0.176 4.579 4.340 0.106 0.000 0.222 99 Q C -0.496 175.787 176.000 0.471 0.000 0.769 99 Q CA -0.022 55.941 55.803 0.268 0.000 0.934 99 Q CB 1.305 30.235 28.738 0.319 0.000 1.309 99 Q HN 0.404 nan 8.270 nan 0.000 0.565 100 Y N -1.564 118.974 120.300 0.396 0.000 2.625 100 Y HA 0.842 5.455 4.550 0.104 0.000 0.338 100 Y C -1.812 174.264 175.900 0.293 0.000 1.123 100 Y CA -1.534 56.808 58.100 0.403 0.000 1.046 100 Y CB 1.351 39.932 38.460 0.201 0.000 1.299 100 Y HN -0.065 nan 8.280 nan 0.000 0.464 101 A N 2.897 125.788 122.820 0.118 0.000 2.455 101 A HA 0.735 5.118 4.320 0.106 0.000 0.300 101 A C -2.058 175.576 177.584 0.083 0.000 1.040 101 A CA -0.872 51.099 52.037 -0.111 0.000 0.697 101 A CB 1.308 20.094 19.000 -0.357 0.000 1.265 101 A HN 0.807 nan 8.150 nan 0.000 0.407 102 L N 2.736 123.979 121.223 0.034 0.000 2.280 102 L HA 0.504 4.907 4.340 0.106 0.000 0.287 102 L C -1.131 175.692 176.870 -0.079 0.000 1.023 102 L CA -0.670 54.145 54.840 -0.040 0.000 0.819 102 L CB 1.224 43.121 42.059 -0.269 0.000 1.212 102 L HN 0.543 nan 8.230 nan 0.000 0.420 103 L N 3.736 124.993 121.223 0.057 0.000 2.331 103 L HA 0.504 4.907 4.340 0.106 0.000 0.275 103 L C -0.822 176.214 176.870 0.276 0.000 1.022 103 L CA -0.347 54.564 54.840 0.120 0.000 0.812 103 L CB 1.552 43.710 42.059 0.165 0.000 1.257 103 L HN 0.296 nan 8.230 nan 0.000 0.435 104 Y N 0.969 121.362 120.300 0.156 0.000 2.406 104 Y HA 0.690 5.305 4.550 0.108 0.000 0.340 104 Y C -0.765 175.244 175.900 0.182 0.000 0.975 104 Y CA -0.514 57.728 58.100 0.238 0.000 1.056 104 Y CB 1.986 40.649 38.460 0.338 0.000 1.210 104 Y HN 0.604 nan 8.280 nan 0.000 0.448 105 S N 5.363 120.792 115.700 -0.452 0.000 2.513 105 S HA 0.591 5.124 4.470 0.106 0.000 0.299 105 S C -1.290 173.063 174.600 -0.412 0.000 1.087 105 S CA -0.860 57.206 58.200 -0.223 0.000 1.012 105 S CB 1.933 65.157 63.200 0.040 0.000 1.044 105 S HN 0.687 nan 8.310 nan 0.000 0.485 106 Q N 0.432 120.209 119.800 -0.037 0.000 2.345 106 Q HA 0.502 4.905 4.340 0.106 0.000 0.275 106 Q C -0.207 175.966 176.000 0.288 0.000 1.063 106 Q CA -0.804 55.041 55.803 0.071 0.000 0.819 106 Q CB 2.103 30.887 28.738 0.077 0.000 1.356 106 Q HN 0.870 nan 8.270 nan 0.000 0.418 107 G N 0.388 109.381 108.800 0.321 0.000 2.380 107 G HA2 0.152 4.175 3.960 0.106 0.000 0.242 107 G HA3 0.152 4.175 3.960 0.106 0.000 0.242 107 G C 0.667 175.558 174.900 -0.015 0.000 1.298 107 G CA 0.279 45.405 45.100 0.043 0.000 0.878 107 G HN 0.623 nan 8.290 nan 0.000 0.542 108 S N 0.394 116.035 115.700 -0.100 0.000 2.559 108 S HA 0.294 4.827 4.470 0.106 0.000 0.226 108 S C 0.493 175.047 174.600 -0.076 0.000 1.030 108 S CA -0.079 58.096 58.200 -0.043 0.000 0.956 108 S CB 0.454 63.654 63.200 -0.000 0.000 0.900 108 S HN 0.626 nan 8.310 nan 0.000 0.510 109 K N 0.256 120.568 120.400 -0.146 0.000 2.557 109 K HA 0.509 4.892 4.320 0.106 0.000 0.257 109 K C -0.081 176.422 176.600 -0.162 0.000 0.933 109 K CA 0.193 56.406 56.287 -0.124 0.000 0.820 109 K CB 1.259 33.697 32.500 -0.103 0.000 1.330 109 K HN 0.482 nan 8.250 nan 0.000 0.432 110 G N 3.477 112.213 108.800 -0.108 0.000 2.725 110 G HA2 -0.190 3.833 3.960 0.106 0.000 0.220 110 G HA3 -0.190 3.833 3.960 0.106 0.000 0.220 110 G C -2.104 172.744 174.900 -0.085 0.000 1.357 110 G CA -0.438 44.604 45.100 -0.098 0.000 0.866 110 G HN 0.474 nan 8.290 nan 0.000 0.548 111 P HA -0.006 nan 4.420 nan 0.000 0.221 111 P C 1.922 179.216 177.300 -0.010 0.000 1.145 111 P CA 1.992 65.071 63.100 -0.035 0.000 0.795 111 P CB -0.260 31.418 31.700 -0.037 0.000 0.775 112 G N 0.001 108.765 108.800 -0.061 0.000 2.535 112 G HA2 -0.229 3.795 3.960 0.106 0.000 0.218 112 G HA3 -0.229 3.795 3.960 0.106 0.000 0.218 112 G C 1.297 176.239 174.900 0.070 0.000 1.122 112 G CA 0.247 45.342 45.100 -0.010 0.000 0.769 112 G HN 0.309 nan 8.290 nan 0.000 0.549 113 E N 0.475 120.672 120.200 -0.004 0.000 2.265 113 E HA -0.101 4.312 4.350 0.106 0.000 0.196 113 E C 1.512 178.167 176.600 0.091 0.000 0.996 113 E CA 0.747 57.166 56.400 0.033 0.000 0.832 113 E CB 0.035 29.732 29.700 -0.006 0.000 0.756 113 E HN 0.275 nan 8.360 nan 0.000 0.491 114 D N -0.104 120.363 120.400 0.112 0.000 2.310 114 D HA -0.079 4.625 4.640 0.106 0.000 0.212 114 D C 0.034 176.442 176.300 0.180 0.000 0.965 114 D CA 0.532 54.601 54.000 0.116 0.000 0.879 114 D CB -0.054 40.809 40.800 0.105 0.000 0.921 114 D HN 0.060 nan 8.370 nan 0.000 0.510 115 F N 1.464 121.477 119.950 0.106 0.000 2.404 115 F HA 0.386 4.938 4.527 0.041 0.000 0.345 115 F C 0.017 175.891 175.800 0.124 0.000 1.110 115 F CA -0.708 57.382 58.000 0.149 0.000 1.130 115 F CB 0.623 39.776 39.000 0.254 0.000 1.129 115 F HN -0.406 nan 8.300 nan 0.000 0.500 116 R N 6.868 126.932 120.500 -0.726 0.000 2.686 116 R HA 0.647 5.050 4.340 0.106 0.000 0.283 116 R C -1.456 174.413 176.300 -0.718 0.000 0.978 116 R CA -1.094 54.650 56.100 -0.593 0.000 0.897 116 R CB 2.471 32.644 30.300 -0.210 0.000 1.192 116 R HN 0.839 nan 8.270 nan 0.000 0.457 117 M N 1.623 120.905 119.600 -0.529 0.000 2.322 117 M HA 0.566 5.109 4.480 0.106 0.000 0.285 117 M C -1.895 174.341 176.300 -0.106 0.000 1.119 117 M CA -0.414 54.704 55.300 -0.303 0.000 0.953 117 M CB 2.333 34.771 32.600 -0.270 0.000 1.701 117 M HN 0.815 nan 8.290 nan 0.000 0.479 118 A N 2.806 125.568 122.820 -0.097 0.000 2.337 118 A HA 0.910 5.294 4.320 0.106 0.000 0.329 118 A C -0.862 176.845 177.584 0.205 0.000 1.146 118 A CA -0.458 51.704 52.037 0.207 0.000 0.800 118 A CB 1.409 20.551 19.000 0.236 0.000 1.220 118 A HN 0.742 nan 8.150 nan 0.000 0.472 119 T N 2.002 116.679 114.554 0.205 0.000 2.861 119 T HA 0.488 4.901 4.350 0.106 0.000 0.287 119 T C -1.009 173.515 174.700 -0.293 0.000 1.003 119 T CA -0.296 61.724 62.100 -0.134 0.000 0.977 119 T CB 1.258 69.968 68.868 -0.263 0.000 0.996 119 T HN 0.636 nan 8.240 nan 0.000 0.448 120 L N 4.001 124.738 121.223 -0.810 0.000 2.265 120 L HA 0.582 4.985 4.340 0.106 0.000 0.289 120 L C -1.618 174.976 176.870 -0.460 0.000 1.033 120 L CA -0.433 54.007 54.840 -0.668 0.000 0.814 120 L CB -0.015 41.402 42.059 -1.069 0.000 1.203 120 L HN 0.566 nan 8.230 nan 0.000 0.423 121 Y N 3.050 123.292 120.300 -0.097 0.000 2.361 121 Y HA 0.646 5.260 4.550 0.106 0.000 0.332 121 Y C 0.506 176.586 175.900 0.300 0.000 1.101 121 Y CA -0.073 58.041 58.100 0.025 0.000 1.137 121 Y CB 2.061 40.350 38.460 -0.285 0.000 1.207 121 Y HN 0.652 nan 8.280 nan 0.000 0.463 122 S N 2.203 118.294 115.700 0.652 0.000 2.536 122 S HA 0.440 4.973 4.470 0.106 0.000 0.287 122 S C 0.599 175.568 174.600 0.616 0.000 1.101 122 S CA -0.861 57.693 58.200 0.590 0.000 0.950 122 S CB 1.042 64.447 63.200 0.341 0.000 1.056 122 S HN 0.704 nan 8.310 nan 0.000 0.481 123 R N 1.341 122.049 120.500 0.347 0.000 2.235 123 R HA 0.056 4.460 4.340 0.106 0.000 0.213 123 R C 0.759 177.233 176.300 0.290 0.000 1.059 123 R CA 0.714 56.858 56.100 0.074 0.000 0.997 123 R CB -0.822 29.391 30.300 -0.146 0.000 0.884 123 R HN 0.812 nan 8.270 nan 0.000 0.462 124 T N -3.354 111.350 114.554 0.249 0.000 2.856 124 T HA 0.239 4.653 4.350 0.106 0.000 0.283 124 T C 0.861 175.436 174.700 -0.208 0.000 1.008 124 T CA -0.818 61.301 62.100 0.032 0.000 0.997 124 T CB 2.713 71.572 68.868 -0.014 0.000 0.992 124 T HN -0.042 nan 8.240 nan 0.000 0.454 125 Q N 1.423 120.707 119.800 -0.860 0.000 2.119 125 Q HA -0.041 4.362 4.340 0.106 0.000 0.201 125 Q C 0.722 176.530 176.000 -0.320 0.000 0.972 125 Q CA 1.219 56.445 55.803 -0.961 0.000 0.847 125 Q CB -0.032 27.997 28.738 -1.181 0.000 0.903 125 Q HN 0.901 nan 8.270 nan 0.000 0.433 126 T N 0.545 114.959 114.554 -0.233 0.000 2.853 126 T HA 0.481 4.895 4.350 0.106 0.000 0.317 126 T C -2.516 172.133 174.700 -0.085 0.000 1.059 126 T CA -1.967 60.054 62.100 -0.131 0.000 0.954 126 T CB 1.334 70.130 68.868 -0.120 0.000 0.994 126 T HN 0.019 nan 8.240 nan 0.000 0.479 127 P HA 0.296 nan 4.420 nan 0.000 0.278 127 P C 0.075 177.346 177.300 -0.049 0.000 1.238 127 P CA -0.724 62.366 63.100 -0.016 0.000 0.794 127 P CB 0.882 32.592 31.700 0.018 0.000 0.955 128 R N 1.068 121.555 120.500 -0.021 0.000 2.756 128 R HA 0.106 4.510 4.340 0.106 0.000 0.264 128 R C 1.638 177.902 176.300 -0.060 0.000 1.026 128 R CA 0.206 56.285 56.100 -0.034 0.000 1.121 128 R CB -0.079 30.216 30.300 -0.008 0.000 0.999 128 R HN 0.548 nan 8.270 nan 0.000 0.449 129 A N 2.000 124.780 122.820 -0.067 0.000 1.940 129 A HA -0.239 4.145 4.320 0.106 0.000 0.219 129 A C 2.010 179.564 177.584 -0.050 0.000 1.176 129 A CA 1.830 53.820 52.037 -0.079 0.000 0.631 129 A CB -0.322 18.640 19.000 -0.063 0.000 0.814 129 A HN 0.795 nan 8.150 nan 0.000 0.446 130 E N -0.434 119.746 120.200 -0.033 0.000 2.150 130 E HA -0.105 4.308 4.350 0.106 0.000 0.193 130 E C 1.648 178.225 176.600 -0.037 0.000 0.985 130 E CA 0.736 57.121 56.400 -0.025 0.000 0.814 130 E CB -0.334 29.354 29.700 -0.021 0.000 0.752 130 E HN 0.369 nan 8.360 nan 0.000 0.466 131 L N 0.845 122.042 121.223 -0.043 0.000 2.046 131 L HA -0.097 4.306 4.340 0.106 0.000 0.208 131 L C 2.080 178.976 176.870 0.044 0.000 1.077 131 L CA 1.719 56.527 54.840 -0.055 0.000 0.747 131 L CB -0.494 41.559 42.059 -0.009 0.000 0.896 131 L HN 0.080 nan 8.230 nan 0.000 0.432 132 K N -0.883 119.540 120.400 0.039 0.000 2.097 132 K HA -0.150 4.233 4.320 0.106 0.000 0.206 132 K C 1.931 178.679 176.600 0.246 0.000 1.049 132 K CA 1.020 57.392 56.287 0.142 0.000 0.933 132 K CB -0.065 32.296 32.500 -0.231 0.000 0.717 132 K HN 0.260 nan 8.250 nan 0.000 0.442 133 E N 1.029 121.293 120.200 0.107 0.000 2.106 133 E HA -0.165 4.249 4.350 0.106 0.000 0.192 133 E C 1.872 178.533 176.600 0.102 0.000 0.984 133 E CA 0.932 57.390 56.400 0.097 0.000 0.806 133 E CB 0.006 29.730 29.700 0.040 0.000 0.750 133 E HN 0.245 nan 8.360 nan 0.000 0.458 134 K N -0.013 120.429 120.400 0.070 0.000 2.063 134 K HA -0.164 4.220 4.320 0.106 0.000 0.208 134 K C 2.105 178.805 176.600 0.167 0.000 1.048 134 K CA 1.035 57.350 56.287 0.047 0.000 0.928 134 K CB -0.212 32.217 32.500 -0.118 0.000 0.713 134 K HN 0.014 nan 8.250 nan 0.000 0.442 135 F N 1.617 121.612 119.950 0.074 0.000 2.113 135 F HA -0.151 4.438 4.527 0.103 0.000 0.297 135 F C 2.102 177.997 175.800 0.160 0.000 1.103 135 F CA 1.698 59.780 58.000 0.138 0.000 1.248 135 F CB -0.683 38.403 39.000 0.144 0.000 0.999 135 F HN -0.032 nan 8.300 nan 0.000 0.475 136 T N 0.679 115.283 114.554 0.083 0.000 2.746 136 T HA -0.160 4.254 4.350 0.106 0.000 0.267 136 T C 2.236 176.897 174.700 -0.066 0.000 1.039 136 T CA 1.441 63.506 62.100 -0.059 0.000 1.142 136 T CB -0.843 68.081 68.868 0.093 0.000 0.866 136 T HN 0.350 nan 8.240 nan 0.000 0.444 137 A N 1.070 123.902 122.820 0.021 0.000 1.902 137 A HA -0.054 4.329 4.320 0.106 0.000 0.217 137 A C 2.015 179.616 177.584 0.028 0.000 1.181 137 A CA 1.466 53.518 52.037 0.025 0.000 0.623 137 A CB -0.955 18.078 19.000 0.054 0.000 0.818 137 A HN 0.498 nan 8.150 nan 0.000 0.443 138 F N 0.523 120.422 119.950 -0.085 0.000 2.102 138 F HA -0.214 4.377 4.527 0.107 0.000 0.298 138 F C 2.438 178.175 175.800 -0.104 0.000 1.105 138 F CA 1.572 59.527 58.000 -0.076 0.000 1.239 138 F CB -0.767 38.216 39.000 -0.028 0.000 0.991 138 F HN 0.299 nan 8.300 nan 0.000 0.474 139 C N 1.064 120.169 119.300 -0.325 0.000 2.429 139 C HA -0.164 4.359 4.460 0.106 0.000 0.277 139 C C 2.700 177.619 174.990 -0.117 0.000 1.262 139 C CA 1.343 60.176 59.018 -0.308 0.000 1.733 139 C CB -1.165 26.253 27.740 -0.538 0.000 2.010 139 C HN 0.457 nan 8.230 nan 0.000 0.483 140 K N 1.202 121.521 120.400 -0.135 0.000 2.057 140 K HA -0.110 4.273 4.320 0.106 0.000 0.207 140 K C 2.232 178.752 176.600 -0.132 0.000 1.049 140 K CA 1.586 57.818 56.287 -0.093 0.000 0.931 140 K CB -0.338 32.122 32.500 -0.067 0.000 0.714 140 K HN 0.482 nan 8.250 nan 0.000 0.440 141 A N 1.085 123.801 122.820 -0.173 0.000 1.972 141 A HA -0.162 4.222 4.320 0.106 0.000 0.219 141 A C 1.757 179.176 177.584 -0.276 0.000 1.169 141 A CA 1.301 53.224 52.037 -0.192 0.000 0.635 141 A CB -0.143 18.759 19.000 -0.163 0.000 0.810 141 A HN 0.188 nan 8.150 nan 0.000 0.446 142 Q N -1.450 118.121 119.800 -0.382 0.000 2.320 142 Q HA 0.215 4.618 4.340 0.106 0.000 0.201 142 Q C 1.087 176.829 176.000 -0.431 0.000 0.910 142 Q CA 0.687 56.222 55.803 -0.447 0.000 0.946 142 Q CB 0.142 28.538 28.738 -0.570 0.000 1.062 142 Q HN 0.973 nan 8.270 nan 0.000 0.503 143 G N 0.650 109.266 108.800 -0.308 0.000 2.141 143 G HA2 -0.256 3.768 3.960 0.106 0.000 0.242 143 G HA3 -0.256 3.768 3.960 0.106 0.000 0.242 143 G C -0.242 174.463 174.900 -0.325 0.000 0.982 143 G CA -0.362 44.562 45.100 -0.293 0.000 0.662 143 G HN 0.253 nan 8.290 nan 0.000 0.527 144 F N 2.327 122.182 119.950 -0.158 0.000 2.443 144 F HA 0.493 5.076 4.527 0.093 0.000 0.353 144 F C 1.621 177.350 175.800 -0.117 0.000 1.101 144 F CA 0.355 58.273 58.000 -0.136 0.000 1.226 144 F CB 0.927 39.824 39.000 -0.172 0.000 1.140 144 F HN 0.193 nan 8.300 nan 0.000 0.557 145 T N -0.521 114.089 114.554 0.094 0.000 2.898 145 T HA 0.123 4.536 4.350 0.106 0.000 0.301 145 T C 1.035 175.753 174.700 0.029 0.000 1.049 145 T CA -0.692 61.430 62.100 0.036 0.000 1.095 145 T CB 0.863 69.745 68.868 0.023 0.000 0.976 145 T HN 0.708 nan 8.240 nan 0.000 0.539 146 E N 0.901 121.105 120.200 0.006 0.000 2.118 146 E HA -0.178 4.236 4.350 0.106 0.000 0.195 146 E C 1.375 177.972 176.600 -0.005 0.000 0.992 146 E CA 1.364 57.762 56.400 -0.004 0.000 0.804 146 E CB -0.108 29.594 29.700 0.003 0.000 0.741 146 E HN 0.672 nan 8.360 nan 0.000 0.458 147 D N -0.021 120.382 120.400 0.004 0.000 2.264 147 D HA -0.093 4.610 4.640 0.106 0.000 0.208 147 D C 1.929 178.225 176.300 -0.007 0.000 0.966 147 D CA 1.393 55.396 54.000 0.004 0.000 0.864 147 D CB -0.152 40.655 40.800 0.011 0.000 0.933 147 D HN 0.278 nan 8.370 nan 0.000 0.499 148 T N -2.113 112.437 114.554 -0.007 0.000 3.107 148 T HA 0.161 4.574 4.350 0.106 0.000 0.249 148 T C 0.990 175.620 174.700 -0.117 0.000 1.096 148 T CA -0.203 61.882 62.100 -0.025 0.000 1.012 148 T CB -0.066 68.832 68.868 0.050 0.000 0.977 148 T HN -0.007 nan 8.240 nan 0.000 0.527 149 I N 3.517 124.007 120.570 -0.134 0.000 2.291 149 I HA 0.438 4.672 4.170 0.106 0.000 0.292 149 I C -0.161 175.820 176.117 -0.227 0.000 1.064 149 I CA -1.032 60.131 61.300 -0.228 0.000 1.269 149 I CB 0.914 38.773 38.000 -0.235 0.000 1.418 149 I HN 0.105 nan 8.210 nan 0.000 0.485 150 V N 2.932 122.672 119.914 -0.289 0.000 3.001 150 V HA 0.617 4.801 4.120 0.106 0.000 0.314 150 V C -0.985 174.817 176.094 -0.488 0.000 1.099 150 V CA -0.882 61.259 62.300 -0.265 0.000 0.989 150 V CB 2.127 33.885 31.823 -0.108 0.000 1.040 150 V HN 0.367 nan 8.190 nan 0.000 0.434 151 F N 2.564 122.524 119.950 0.016 0.000 2.426 151 F HA 0.668 5.263 4.527 0.113 0.000 0.348 151 F C 0.192 175.972 175.800 -0.034 0.000 1.124 151 F CA -0.686 57.303 58.000 -0.020 0.000 1.008 151 F CB 1.515 40.508 39.000 -0.011 0.000 1.139 151 F HN 0.363 nan 8.300 nan 0.000 0.452 152 L N 5.695 126.958 121.223 0.066 0.000 2.426 152 L HA 0.245 4.649 4.340 0.106 0.000 0.271 152 L C -1.874 175.020 176.870 0.041 0.000 1.169 152 L CA -1.941 52.909 54.840 0.016 0.000 0.836 152 L CB 0.097 42.136 42.059 -0.033 0.000 1.112 152 L HN 0.349 nan 8.230 nan 0.000 0.465 153 P HA 0.007 nan 4.420 nan 0.000 0.264 153 P C -1.131 176.189 177.300 0.034 0.000 1.193 153 P CA -0.045 63.071 63.100 0.027 0.000 0.763 153 P CB 0.684 32.394 31.700 0.017 0.000 0.810 154 Q N 1.018 120.837 119.800 0.032 0.000 2.297 154 Q HA 0.542 4.946 4.340 0.106 0.000 0.268 154 Q C -0.084 175.939 176.000 0.039 0.000 1.045 154 Q CA -0.388 55.440 55.803 0.043 0.000 0.861 154 Q CB 2.245 30.993 28.738 0.017 0.000 1.344 154 Q HN 0.361 nan 8.270 nan 0.000 0.452 155 T N -0.208 114.382 114.554 0.061 0.000 2.893 155 T HA 0.265 4.679 4.350 0.106 0.000 0.291 155 T C -0.297 174.435 174.700 0.054 0.000 1.028 155 T CA -0.505 61.625 62.100 0.050 0.000 0.995 155 T CB 0.861 69.764 68.868 0.059 0.000 1.051 155 T HN 0.292 nan 8.240 nan 0.000 0.470 156 D N 2.063 122.482 120.400 0.032 0.000 2.348 156 D HA 0.164 4.867 4.640 0.106 0.000 0.211 156 D C 0.565 176.889 176.300 0.040 0.000 0.998 156 D CA 0.517 54.535 54.000 0.031 0.000 0.873 156 D CB 0.458 41.262 40.800 0.008 0.000 0.925 156 D HN 0.487 nan 8.370 nan 0.000 0.524 157 K N -0.620 119.802 120.400 0.035 0.000 2.120 157 K HA 0.201 4.584 4.320 0.106 0.000 0.245 157 K C 0.796 177.414 176.600 0.030 0.000 1.024 157 K CA -0.330 55.972 56.287 0.025 0.000 0.906 157 K CB 1.124 33.633 32.500 0.015 0.000 1.051 157 K HN -0.037 nan 8.250 nan 0.000 0.491 158 c N -0.797 117.810 118.600 0.010 0.000 4.400 158 c HA -0.142 4.491 4.570 0.106 0.000 0.275 158 c C 0.500 174.596 174.090 0.010 0.000 1.391 158 c CA -0.154 56.174 56.329 -0.003 0.000 1.816 158 c CB -2.901 39.599 42.510 -0.016 0.000 1.404 158 c HN 0.764 nan 8.230 nan 0.000 0.754 159 M N 0.000 119.617 119.600 0.028 0.000 2.572 159 M HA 0.000 4.543 4.480 0.106 0.000 0.227 159 M CA 0.000 55.324 55.300 0.039 0.000 0.988 159 M CB 0.000 32.643 32.600 0.072 0.000 1.302 159 M HN 0.000 nan 8.290 nan 0.000 0.411