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 1zsl_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQS EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYT DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.320 61.300 0.034 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 17 V N 4.005 123.951 119.914 0.053 0.000 2.481 17 V HA 0.658 4.778 4.120 -0.000 0.000 0.286 17 V C 1.214 177.329 176.094 0.035 0.000 1.042 17 V CA 0.568 62.897 62.300 0.048 0.000 0.928 17 V CB 1.260 33.116 31.823 0.054 0.000 0.986 17 V HN 1.150 nan 8.190 nan 0.000 0.462 18 G N 3.433 112.246 108.800 0.022 0.000 2.179 18 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.257 18 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.257 18 G C 0.455 175.364 174.900 0.016 0.000 1.010 18 G CA 0.242 45.346 45.100 0.006 0.000 0.736 18 G HN 1.317 nan 8.290 nan 0.000 0.513 19 G N -1.357 107.462 108.800 0.031 0.000 2.671 19 G HA2 0.946 4.906 3.960 -0.000 0.000 0.275 19 G HA3 0.946 4.906 3.960 -0.000 0.000 0.275 19 G C 0.138 175.074 174.900 0.060 0.000 1.368 19 G CA 0.648 45.780 45.100 0.054 0.000 1.044 19 G HN 1.431 nan 8.290 nan 0.000 0.543 20 T N -3.759 110.850 114.554 0.092 0.000 2.865 20 T HA 0.693 5.043 4.350 -0.000 0.000 0.294 20 T C -0.036 174.705 174.700 0.068 0.000 1.119 20 T CA -0.032 62.117 62.100 0.081 0.000 1.007 20 T CB 1.400 70.333 68.868 0.109 0.000 1.225 20 T HN 1.325 nan 8.240 nan 0.000 0.515 21 A N 1.651 124.499 122.820 0.047 0.000 2.477 21 A HA 0.566 4.886 4.320 -0.000 0.000 0.246 21 A C 0.692 178.302 177.584 0.043 0.000 1.078 21 A CA -0.379 51.675 52.037 0.027 0.000 0.770 21 A CB -0.517 18.496 19.000 0.022 0.000 1.011 21 A HN 0.837 nan 8.150 nan 0.000 0.494 22 S N 0.243 115.963 115.700 0.034 0.000 2.632 22 S HA 0.421 4.891 4.470 -0.000 0.000 0.267 22 S C 0.201 174.789 174.600 -0.021 0.000 1.276 22 S CA -0.589 57.647 58.200 0.060 0.000 0.998 22 S CB 1.146 64.440 63.200 0.156 0.000 0.953 22 S HN 0.573 nan 8.310 nan 0.000 0.547 23 V N 2.247 122.100 119.914 -0.102 0.000 2.509 23 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 23 V C 0.724 176.732 176.094 -0.144 0.000 1.047 23 V CA -0.662 61.565 62.300 -0.122 0.000 0.952 23 V CB 1.074 32.798 31.823 -0.166 0.000 0.988 23 V HN 0.747 nan 8.190 nan 0.000 0.469 24 R N 2.990 123.436 120.500 -0.089 0.000 2.537 24 R HA 0.218 4.558 4.340 -0.000 0.000 0.281 24 R C 1.265 177.486 176.300 -0.132 0.000 0.988 24 R CA 1.248 57.304 56.100 -0.074 0.000 1.077 24 R CB -0.151 30.129 30.300 -0.034 0.000 0.932 24 R HN 1.171 nan 8.270 nan 0.000 0.409 25 G N 2.974 111.689 108.800 -0.141 0.000 2.184 25 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.264 25 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.264 25 G C 0.633 175.314 174.900 -0.365 0.000 0.975 25 G CA 0.649 45.633 45.100 -0.193 0.000 0.642 25 G HN 0.817 nan 8.290 nan 0.000 0.536 26 E N -0.875 119.024 120.200 -0.502 0.000 2.150 26 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 26 E C 0.788 176.555 176.600 -1.387 0.000 0.985 26 E CA 0.864 56.714 56.400 -0.917 0.000 0.814 26 E CB -0.047 29.030 29.700 -1.037 0.000 0.752 26 E HN 0.731 nan 8.360 nan 0.000 0.466 27 W N 0.780 121.623 121.300 -0.762 0.000 1.759 27 W HA 0.322 4.982 4.660 -0.000 0.000 0.291 27 W C -1.917 173.886 176.519 -1.193 0.000 0.855 27 W CA -1.676 54.887 57.345 -1.302 0.000 2.167 27 W CB 1.128 30.017 29.460 -0.952 0.000 2.351 27 W HN 0.040 nan 8.180 nan 0.000 0.423 28 P HA -0.222 nan 4.420 nan 0.000 0.222 28 P C 0.756 177.973 177.300 -0.139 0.000 1.142 28 P CA 1.750 64.644 63.100 -0.343 0.000 0.788 28 P CB 0.005 31.596 31.700 -0.182 0.000 0.767 29 W N -0.387 120.934 121.300 0.036 0.000 3.077 29 W HA 0.344 5.005 4.660 0.000 0.000 0.266 29 W C 0.784 177.358 176.519 0.092 0.000 1.300 29 W CA -0.484 56.886 57.345 0.043 0.000 1.586 29 W CB -1.362 28.108 29.460 0.018 0.000 1.103 29 W HN -0.147 nan 8.180 nan 0.000 0.652 30 Q N 3.045 122.797 119.800 -0.079 0.000 2.286 30 Q HA 0.313 4.653 4.340 -0.000 0.000 0.267 30 Q C -0.251 175.898 176.000 0.249 0.000 1.028 30 Q CA -0.188 55.666 55.803 0.086 0.000 0.901 30 Q CB 0.979 29.672 28.738 -0.075 0.000 1.183 30 Q HN 0.239 nan 8.270 nan 0.000 0.392 31 V N 0.995 121.101 119.914 0.320 0.000 2.960 31 V HA 0.786 4.906 4.120 -0.000 0.000 0.315 31 V C -0.385 175.958 176.094 0.416 0.000 1.087 31 V CA -0.671 61.831 62.300 0.338 0.000 0.982 31 V CB 1.948 33.912 31.823 0.235 0.000 1.039 31 V HN 0.753 nan 8.190 nan 0.000 0.437 32 T N 3.381 118.097 114.554 0.271 0.000 2.758 32 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 32 T C -0.919 173.958 174.700 0.295 0.000 0.981 32 T CA -0.368 61.850 62.100 0.197 0.000 0.965 32 T CB 0.748 69.411 68.868 -0.342 0.000 0.927 32 T HN 0.933 nan 8.240 nan 0.000 0.448 33 L N 6.430 127.781 121.223 0.213 0.000 2.257 33 L HA 0.557 4.897 4.340 -0.000 0.000 0.290 33 L C -0.773 176.168 176.870 0.118 0.000 1.044 33 L CA -0.091 54.838 54.840 0.149 0.000 0.810 33 L CB 0.453 42.535 42.059 0.037 0.000 1.193 33 L HN 0.734 nan 8.230 nan 0.000 0.425 34 H N 1.866 120.940 119.070 0.007 0.000 2.533 34 H HA 0.628 5.184 4.556 -0.000 0.000 0.343 34 H C -0.425 174.873 175.328 -0.051 0.000 1.160 34 H CA -0.444 55.586 56.048 -0.030 0.000 1.218 34 H CB 1.856 31.646 29.762 0.048 0.000 1.566 34 H HN 0.607 nan 8.280 nan 0.000 0.522 35 T N 0.263 114.829 114.554 0.020 0.000 2.885 35 T HA 0.348 4.698 4.350 -0.000 0.000 0.285 35 T C -0.362 174.334 174.700 -0.006 0.000 1.019 35 T CA -0.843 61.249 62.100 -0.012 0.000 1.010 35 T CB 0.356 69.199 68.868 -0.043 0.000 1.022 35 T HN 0.705 nan 8.240 nan 0.000 0.466 36 T N 3.393 117.935 114.554 -0.021 0.000 3.316 36 T HA 0.506 4.856 4.350 -0.000 0.000 0.341 36 T C 0.121 174.809 174.700 -0.019 0.000 1.397 36 T CA -0.702 61.383 62.100 -0.025 0.000 1.085 36 T CB -0.832 68.007 68.868 -0.050 0.000 1.160 36 T HN 1.122 nan 8.240 nan 0.000 0.694 37 R N -0.405 120.044 120.500 -0.086 0.000 1.344 37 R HA -0.200 4.140 4.340 -0.000 0.000 0.438 37 R C -1.053 174.917 176.300 -0.550 0.000 1.330 37 R CA -0.419 55.544 56.100 -0.228 0.000 1.237 37 R CB -1.638 28.593 30.300 -0.115 0.000 3.375 37 R HN 0.765 nan 8.270 nan 0.000 0.516 38 H N 1.511 120.097 119.070 -0.806 0.000 2.928 38 H HA 0.265 4.821 4.556 -0.000 0.000 0.338 38 H C 0.664 175.806 175.328 -0.310 0.000 1.047 38 H CA 0.742 56.325 56.048 -0.775 0.000 1.435 38 H CB 1.004 30.485 29.762 -0.468 0.000 1.428 38 H HN 0.495 nan 8.280 nan 0.000 0.590 39 L N 3.578 124.315 121.223 -0.810 0.000 2.515 39 L HA 0.363 4.703 4.340 -0.000 0.000 0.202 39 L C -0.300 176.231 176.870 -0.565 0.000 1.056 39 L CA 0.789 55.334 54.840 -0.493 0.000 0.847 39 L CB 0.445 42.342 42.059 -0.269 0.000 1.131 39 L HN 0.696 nan 8.230 nan 0.000 0.484 40 c N -1.564 116.622 118.600 -0.691 0.000 3.320 40 c HA 0.748 5.318 4.570 -0.000 0.000 0.335 40 c C 0.395 174.486 174.090 0.003 0.000 1.430 40 c CA -0.668 55.499 56.329 -0.270 0.000 1.271 40 c CB 1.021 43.437 42.510 -0.155 0.000 1.609 40 c HN 0.539 nan 8.230 nan 0.000 0.457 41 G N -0.291 108.631 108.800 0.203 0.000 2.522 41 G HA2 0.750 4.710 3.960 -0.000 0.000 0.304 41 G HA3 0.750 4.710 3.960 -0.000 0.000 0.304 41 G C -0.310 174.704 174.900 0.190 0.000 1.210 41 G CA 0.282 45.573 45.100 0.318 0.000 0.960 41 G HN 1.438 nan 8.290 nan 0.000 0.497 42 G N -1.712 107.220 108.800 0.220 0.000 2.576 42 G HA2 0.522 4.482 3.960 -0.000 0.000 0.290 42 G HA3 0.522 4.482 3.960 -0.000 0.000 0.290 42 G C -1.369 173.658 174.900 0.211 0.000 1.442 42 G CA -0.334 44.870 45.100 0.175 0.000 0.792 42 G HN 0.839 nan 8.290 nan 0.000 0.491 43 S N -0.230 115.590 115.700 0.200 0.000 2.594 43 S HA 0.491 4.961 4.470 -0.000 0.000 0.296 43 S C -0.043 174.685 174.600 0.213 0.000 1.124 43 S CA -0.455 57.894 58.200 0.249 0.000 1.011 43 S CB 1.285 64.626 63.200 0.235 0.000 1.016 43 S HN 0.556 nan 8.310 nan 0.000 0.485 44 I N 4.109 124.821 120.570 0.237 0.000 2.517 44 I HA 0.125 4.295 4.170 -0.000 0.000 0.285 44 I C 1.060 177.277 176.117 0.167 0.000 1.106 44 I CA 0.331 61.745 61.300 0.191 0.000 1.402 44 I CB 0.283 38.394 38.000 0.186 0.000 1.399 44 I HN 0.734 nan 8.210 nan 0.000 0.535 45 I N 2.352 123.024 120.570 0.170 0.000 4.327 45 I HA 0.560 4.730 4.170 -0.000 0.000 0.331 45 I C 0.594 176.812 176.117 0.167 0.000 1.348 45 I CA -0.194 61.179 61.300 0.122 0.000 1.152 45 I CB 0.670 38.731 38.000 0.101 0.000 1.151 45 I HN 0.515 nan 8.210 nan 0.000 0.410 46 G N 1.710 110.674 108.800 0.273 0.000 2.677 46 G HA2 0.145 4.105 3.960 -0.000 0.000 0.291 46 G HA3 0.145 4.105 3.960 -0.000 0.000 0.291 46 G C 0.162 175.278 174.900 0.359 0.000 1.435 46 G CA -0.111 45.205 45.100 0.361 0.000 0.826 46 G HN 0.091 nan 8.290 nan 0.000 0.491 47 N N -0.726 118.146 118.700 0.287 0.000 2.443 47 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 47 N C 0.641 176.087 175.510 -0.106 0.000 1.037 47 N CA 1.377 54.419 53.050 -0.014 0.000 0.896 47 N CB 0.128 38.490 38.487 -0.209 0.000 0.959 47 N HN 0.865 nan 8.380 nan 0.000 0.442 52 I N 4.284 125.016 120.570 0.270 0.000 2.378 52 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 52 I C -0.469 175.780 176.117 0.220 0.000 0.992 52 I CA -1.085 60.331 61.300 0.193 0.000 1.154 52 I CB 1.267 39.340 38.000 0.122 0.000 1.315 52 I HN 0.304 nan 8.210 nan 0.000 0.448 53 L N 6.448 127.784 121.223 0.188 0.000 2.289 53 L HA 0.647 4.987 4.340 -0.000 0.000 0.285 53 L C 0.152 177.097 176.870 0.124 0.000 1.049 53 L CA 0.742 55.682 54.840 0.166 0.000 0.804 53 L CB 1.460 43.606 42.059 0.144 0.000 1.195 53 L HN 0.808 nan 8.230 nan 0.000 0.428 54 T N 2.884 117.492 114.554 0.090 0.000 2.598 54 T HA 0.821 5.171 4.350 -0.000 0.000 0.289 54 T C -1.520 173.155 174.700 -0.041 0.000 1.056 54 T CA 0.003 62.123 62.100 0.034 0.000 1.088 54 T CB 0.979 69.865 68.868 0.030 0.000 1.519 54 T HN 0.776 nan 8.240 nan 0.000 0.488 55 A N 0.415 123.165 122.820 -0.117 0.000 2.292 55 A HA 0.771 5.091 4.320 -0.000 0.000 0.319 55 A C 1.312 178.711 177.584 -0.308 0.000 1.206 55 A CA 0.203 52.112 52.037 -0.212 0.000 0.835 55 A CB 0.721 19.567 19.000 -0.257 0.000 1.164 55 A HN 1.151 nan 8.150 nan 0.000 0.505 56 A N 1.552 124.146 122.820 -0.376 0.000 1.908 56 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 56 A C 1.835 179.111 177.584 -0.515 0.000 1.181 56 A CA 1.944 53.665 52.037 -0.527 0.000 0.627 56 A CB -1.141 17.277 19.000 -0.969 0.000 0.818 56 A HN 1.149 nan 8.150 nan 0.000 0.445 57 H N -1.518 117.268 119.070 -0.474 0.000 2.518 57 H HA -0.078 4.478 4.556 -0.000 0.000 0.289 57 H C 0.489 175.781 175.328 -0.060 0.000 1.051 57 H CA 1.136 57.105 56.048 -0.132 0.000 1.280 57 H CB -0.942 28.838 29.762 0.030 0.000 1.380 57 H HN 0.339 nan 8.280 nan 0.000 0.566 58 c N 3.335 121.643 118.600 -0.487 0.000 3.461 58 c HA 0.264 4.834 4.570 -0.000 0.000 0.525 58 c C 0.043 174.059 174.090 -0.124 0.000 1.028 58 c CA 0.083 56.222 56.329 -0.316 0.000 1.068 58 c CB -2.540 39.784 42.510 -0.309 0.000 1.402 58 c HN 0.504 nan 8.230 nan 0.000 0.612 59 V N 1.973 121.898 119.914 0.018 0.000 2.750 59 V HA -0.064 4.056 4.120 -0.000 0.000 0.400 59 V C 0.370 176.476 176.094 0.020 0.000 0.820 59 V CA -0.301 62.007 62.300 0.013 0.000 1.903 59 V CB -0.712 31.115 31.823 0.007 0.000 2.414 59 V HN 0.691 nan 8.190 nan 0.000 0.482 60 E N 1.494 121.705 120.200 0.017 0.000 2.276 60 E HA 0.215 4.565 4.350 -0.000 0.000 0.193 60 E C 0.822 177.433 176.600 0.020 0.000 0.983 60 E CA 0.973 57.385 56.400 0.020 0.000 0.861 60 E CB 1.138 30.848 29.700 0.016 0.000 0.817 60 E HN 0.666 nan 8.360 nan 0.000 0.485 61 S N -0.036 115.674 115.700 0.016 0.000 2.546 61 S HA 0.293 4.763 4.470 -0.000 0.000 0.274 61 S C -2.501 172.107 174.600 0.014 0.000 1.121 61 S CA -1.548 56.661 58.200 0.016 0.000 0.887 61 S CB 1.697 64.904 63.200 0.013 0.000 1.094 61 S HN -0.286 nan 8.310 nan 0.000 0.474 62 P HA 0.108 nan 4.420 nan 0.000 0.233 62 P C 0.823 178.132 177.300 0.014 0.000 1.167 62 P CA 0.488 63.598 63.100 0.017 0.000 0.770 62 P CB 0.127 31.839 31.700 0.019 0.000 0.837 63 K N 0.289 120.697 120.400 0.013 0.000 2.211 63 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 63 K C 1.710 178.310 176.600 0.000 0.000 1.047 63 K CA 1.254 57.548 56.287 0.012 0.000 0.935 63 K CB -0.524 31.982 32.500 0.011 0.000 0.728 63 K HN 0.376 nan 8.250 nan 0.000 0.452 64 I N -1.505 119.061 120.570 -0.006 0.000 3.812 64 I HA 0.126 4.296 4.170 -0.000 0.000 0.320 64 I C 0.203 176.302 176.117 -0.029 0.000 1.276 64 I CA -0.170 61.118 61.300 -0.020 0.000 1.164 64 I CB -0.048 37.944 38.000 -0.014 0.000 1.009 64 I HN -0.143 nan 8.210 nan 0.000 0.431 65 L N 2.054 123.265 121.223 -0.020 0.000 2.343 65 L HA 0.588 4.928 4.340 -0.000 0.000 0.275 65 L C -0.004 176.837 176.870 -0.049 0.000 1.056 65 L CA -0.502 54.329 54.840 -0.014 0.000 0.804 65 L CB 1.262 43.327 42.059 0.010 0.000 1.203 65 L HN 0.184 nan 8.230 nan 0.000 0.440 66 R N 1.788 122.259 120.500 -0.049 0.000 2.515 66 R HA 0.497 4.837 4.340 -0.000 0.000 0.291 66 R C -1.567 174.724 176.300 -0.015 0.000 1.046 66 R CA -0.645 55.352 56.100 -0.171 0.000 0.914 66 R CB 2.511 32.512 30.300 -0.498 0.000 1.191 66 R HN 0.293 nan 8.270 nan 0.000 0.435 67 V N 4.275 124.208 119.914 0.033 0.000 2.394 67 V HA 0.368 4.488 4.120 -0.000 0.000 0.282 67 V C -0.896 175.242 176.094 0.072 0.000 1.031 67 V CA -0.608 61.767 62.300 0.126 0.000 0.881 67 V CB 0.929 32.849 31.823 0.161 0.000 0.982 67 V HN 0.560 nan 8.190 nan 0.000 0.451 68 Y N 2.813 123.197 120.300 0.139 0.000 2.335 68 Y HA 0.572 5.122 4.550 -0.000 0.000 0.338 68 Y C 0.725 176.724 175.900 0.165 0.000 0.977 68 Y CA -0.452 57.724 58.100 0.128 0.000 1.114 68 Y CB 2.009 40.424 38.460 -0.076 0.000 1.182 68 Y HN 0.717 nan 8.280 nan 0.000 0.463 69 S N 0.373 116.288 115.700 0.358 0.000 2.718 69 S HA 0.689 5.159 4.470 -0.000 0.000 0.300 69 S C 0.825 175.572 174.600 0.245 0.000 1.117 69 S CA -0.412 57.956 58.200 0.281 0.000 1.002 69 S CB 1.507 64.860 63.200 0.255 0.000 1.092 69 S HN 1.408 nan 8.310 nan 0.000 0.542 70 G N 0.205 109.120 108.800 0.193 0.000 2.225 70 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.267 70 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.267 70 G C -0.092 174.902 174.900 0.157 0.000 1.024 70 G CA 0.303 45.491 45.100 0.147 0.000 0.784 70 G HN 0.654 nan 8.290 nan 0.000 0.507 71 I N -0.364 120.336 120.570 0.217 0.000 2.428 71 I HA 0.459 4.629 4.170 -0.000 0.000 0.296 71 I C 1.100 177.430 176.117 0.356 0.000 0.985 71 I CA -0.673 60.765 61.300 0.230 0.000 1.260 71 I CB 1.434 39.523 38.000 0.150 0.000 1.389 71 I HN 0.097 nan 8.210 nan 0.000 0.484 72 L N 6.257 127.649 121.223 0.281 0.000 2.588 72 L HA 0.368 4.708 4.340 -0.000 0.000 0.194 72 L C 0.241 177.341 176.870 0.383 0.000 1.070 72 L CA 0.953 55.956 54.840 0.272 0.000 0.852 72 L CB 0.141 42.274 42.059 0.123 0.000 1.199 72 L HN 0.590 nan 8.230 nan 0.000 0.486 73 N N -0.332 118.518 118.700 0.249 0.000 2.362 73 N HA 0.216 4.956 4.740 -0.000 0.000 0.298 73 N C 0.074 175.630 175.510 0.078 0.000 1.048 73 N CA -0.573 52.600 53.050 0.204 0.000 0.858 73 N CB 1.350 39.900 38.487 0.106 0.000 1.218 73 N HN 0.093 nan 8.380 nan 0.000 0.488 74 Q N 0.494 120.296 119.800 0.002 0.000 2.170 74 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 74 Q C 1.775 177.711 176.000 -0.107 0.000 0.976 74 Q CA 1.224 56.925 55.803 -0.170 0.000 0.858 74 Q CB -0.268 28.355 28.738 -0.191 0.000 0.907 74 Q HN 0.763 nan 8.270 nan 0.000 0.433 75 S N 0.193 115.869 115.700 -0.039 0.000 2.469 75 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 75 S C 1.487 176.064 174.600 -0.040 0.000 0.998 75 S CA 0.887 59.068 58.200 -0.032 0.000 0.957 75 S CB -0.112 63.085 63.200 -0.005 0.000 0.764 75 S HN 0.375 nan 8.310 nan 0.000 0.514 76 E N 0.693 120.868 120.200 -0.042 0.000 2.204 76 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 76 E C 0.076 176.634 176.600 -0.071 0.000 0.989 76 E CA 0.476 56.858 56.400 -0.031 0.000 0.824 76 E CB -0.176 29.521 29.700 -0.005 0.000 0.756 76 E HN 0.634 nan 8.360 nan 0.000 0.477 77 I N 1.767 122.239 120.570 -0.163 0.000 2.363 77 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 77 I C 0.172 176.192 176.117 -0.161 0.000 1.075 77 I CA -0.404 60.728 61.300 -0.280 0.000 1.333 77 I CB 0.554 38.160 38.000 -0.657 0.000 1.415 77 I HN -0.001 nan 8.210 nan 0.000 0.502 78 A N 5.702 128.481 122.820 -0.069 0.000 2.475 78 A HA 0.522 4.842 4.320 -0.000 0.000 0.281 78 A C 0.853 178.452 177.584 0.025 0.000 1.263 78 A CA -0.529 51.495 52.037 -0.023 0.000 0.776 78 A CB 0.959 19.956 19.000 -0.005 0.000 1.347 78 A HN 0.567 nan 8.150 nan 0.000 0.443 79 E N 0.823 121.041 120.200 0.030 0.000 2.204 79 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 79 E C -0.393 176.256 176.600 0.082 0.000 0.990 79 E CA 1.215 57.648 56.400 0.054 0.000 0.821 79 E CB -0.245 29.475 29.700 0.034 0.000 0.750 79 E HN 0.666 nan 8.360 nan 0.000 0.477 80 D N 0.918 121.356 120.400 0.063 0.000 2.500 80 D HA 0.114 4.754 4.640 -0.000 0.000 0.219 80 D C -0.446 175.896 176.300 0.070 0.000 1.137 80 D CA -0.484 53.550 54.000 0.056 0.000 0.946 80 D CB 0.313 41.130 40.800 0.028 0.000 1.022 80 D HN -0.176 nan 8.370 nan 0.000 0.518 81 S N 0.749 116.476 115.700 0.044 0.000 2.542 81 S HA 0.864 5.334 4.470 -0.000 0.000 0.293 81 S C -0.521 173.948 174.600 -0.219 0.000 1.089 81 S CA -0.980 57.117 58.200 -0.171 0.000 0.961 81 S CB 1.372 64.410 63.200 -0.270 0.000 1.062 81 S HN 0.455 nan 8.310 nan 0.000 0.483 82 F N -1.395 118.242 119.950 -0.522 0.000 2.685 82 F HA 0.844 5.371 4.527 -0.000 0.000 0.315 82 F C -2.012 173.392 175.800 -0.661 0.000 1.126 82 F CA -1.986 55.563 58.000 -0.753 0.000 0.950 82 F CB 0.625 38.940 39.000 -1.141 0.000 1.360 82 F HN 0.459 nan 8.300 nan 0.000 0.469 83 F N 1.431 121.322 119.950 -0.098 0.000 2.420 83 F HA 0.683 5.210 4.527 0.000 0.000 0.342 83 F C 0.906 176.773 175.800 0.111 0.000 1.113 83 F CA -0.742 57.208 58.000 -0.084 0.000 1.059 83 F CB 1.610 40.567 39.000 -0.072 0.000 1.128 83 F HN 0.842 nan 8.300 nan 0.000 0.475 84 G N 1.613 110.532 108.800 0.198 0.000 2.507 84 G HA2 0.478 4.438 3.960 -0.000 0.000 0.271 84 G HA3 0.478 4.438 3.960 -0.000 0.000 0.271 84 G C -1.083 173.886 174.900 0.114 0.000 1.189 84 G CA -0.519 44.711 45.100 0.216 0.000 0.859 84 G HN 0.459 nan 8.290 nan 0.000 0.542 85 V N 1.050 121.009 119.914 0.074 0.000 2.370 85 V HA 0.212 4.332 4.120 -0.000 0.000 0.279 85 V C 1.052 177.146 176.094 0.000 0.000 1.029 85 V CA -0.303 62.011 62.300 0.024 0.000 0.870 85 V CB 1.287 33.127 31.823 0.028 0.000 0.984 85 V HN 0.995 nan 8.190 nan 0.000 0.451 86 Q N 3.459 123.235 119.800 -0.040 0.000 2.204 86 Q HA 0.142 4.482 4.340 -0.000 0.000 0.198 86 Q C 0.609 176.595 176.000 -0.025 0.000 0.946 86 Q CA 0.926 56.703 55.803 -0.042 0.000 0.859 86 Q CB 0.630 29.319 28.738 -0.082 0.000 0.946 86 Q HN 0.823 nan 8.270 nan 0.000 0.474 87 E N -0.188 119.996 120.200 -0.027 0.000 2.352 87 E HA 0.359 4.709 4.350 -0.000 0.000 0.280 87 E C -1.596 175.037 176.600 0.054 0.000 0.930 87 E CA -0.477 55.934 56.400 0.018 0.000 0.765 87 E CB 1.594 31.313 29.700 0.032 0.000 1.219 87 E HN 0.177 nan 8.360 nan 0.000 0.434 88 I N 4.975 125.589 120.570 0.073 0.000 2.339 88 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 88 I C -0.365 175.830 176.117 0.131 0.000 0.994 88 I CA -0.652 60.705 61.300 0.096 0.000 1.191 88 I CB 1.243 39.285 38.000 0.069 0.000 1.343 88 I HN 0.408 nan 8.210 nan 0.000 0.458 89 I N 7.632 128.312 120.570 0.184 0.000 2.390 89 I HA 0.414 4.584 4.170 -0.000 0.000 0.283 89 I C -0.300 175.998 176.117 0.302 0.000 1.016 89 I CA -0.346 61.085 61.300 0.218 0.000 1.151 89 I CB 1.192 39.308 38.000 0.194 0.000 1.293 89 I HN 0.399 nan 8.210 nan 0.000 0.458 90 I N 4.914 125.639 120.570 0.259 0.000 2.392 90 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 90 I C 0.578 176.897 176.117 0.336 0.000 0.985 90 I CA -0.768 60.676 61.300 0.239 0.000 1.221 90 I CB 1.168 39.251 38.000 0.140 0.000 1.366 90 I HN 0.502 nan 8.210 nan 0.000 0.467 91 H N 6.118 125.264 119.070 0.126 0.000 3.107 91 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 91 H C 0.429 175.828 175.328 0.117 0.000 0.981 91 H CA 0.213 56.278 56.048 0.028 0.000 1.443 91 H CB 0.794 30.331 29.762 -0.375 0.000 1.479 91 H HN 0.647 nan 8.280 nan 0.000 0.564 92 D N 2.675 123.197 120.400 0.204 0.000 2.351 92 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 92 D C 0.985 177.364 176.300 0.131 0.000 0.968 92 D CA 0.962 55.057 54.000 0.159 0.000 0.899 92 D CB -0.063 40.792 40.800 0.092 0.000 0.907 92 D HN 0.584 nan 8.370 nan 0.000 0.514 93 Q N -1.245 118.686 119.800 0.219 0.000 2.319 93 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 93 Q C -0.388 175.487 176.000 -0.209 0.000 0.896 93 Q CA -0.414 55.264 55.803 -0.210 0.000 0.942 93 Q CB 0.243 28.483 28.738 -0.829 0.000 1.083 93 Q HN 0.435 nan 8.270 nan 0.000 0.510 94 Y N 0.659 120.925 120.300 -0.056 0.000 2.359 94 Y HA 0.047 4.597 4.550 -0.000 0.000 0.330 94 Y C 0.555 176.452 175.900 -0.005 0.000 1.143 94 Y CA 0.613 58.715 58.100 0.004 0.000 1.318 94 Y CB 0.739 39.222 38.460 0.039 0.000 1.234 94 Y HN -0.243 nan 8.280 nan 0.000 0.522 95 K N 3.376 123.192 120.400 -0.973 0.000 2.585 95 K HA 0.401 4.721 4.320 -0.000 0.000 0.198 95 K C -1.114 174.856 176.600 -1.051 0.000 1.403 95 K CA 0.346 56.148 56.287 -0.808 0.000 1.021 95 K CB 0.687 32.969 32.500 -0.365 0.000 1.558 95 K HN 0.741 nan 8.250 nan 0.000 0.524 96 M N -1.464 117.637 119.600 -0.832 0.000 2.578 96 M HA 0.371 4.851 4.480 -0.000 0.000 0.276 96 M C -0.034 176.237 176.300 -0.049 0.000 1.245 96 M CA -0.587 54.477 55.300 -0.394 0.000 0.871 96 M CB 1.893 34.339 32.600 -0.257 0.000 1.722 96 M HN 0.003 nan 8.290 nan 0.000 0.473 97 A N 0.381 123.235 122.820 0.057 0.000 1.873 97 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 97 A C 1.593 178.934 177.584 -0.405 0.000 1.193 97 A CA 2.397 54.406 52.037 -0.047 0.000 0.629 97 A CB -0.808 18.029 19.000 -0.272 0.000 0.826 97 A HN 0.958 nan 8.150 nan 0.000 0.447 98 E N -0.099 119.593 120.200 -0.848 0.000 2.333 98 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 98 E C 1.918 178.241 176.600 -0.463 0.000 1.007 98 E CA 1.076 56.707 56.400 -1.282 0.000 0.845 98 E CB -0.115 28.901 29.700 -1.141 0.000 0.766 98 E HN 0.556 nan 8.360 nan 0.000 0.507 99 S N -0.480 115.075 115.700 -0.240 0.000 2.501 99 S HA 0.216 4.686 4.470 -0.000 0.000 0.220 99 S C 0.729 175.343 174.600 0.023 0.000 0.997 99 S CA 0.395 58.546 58.200 -0.081 0.000 0.919 99 S CB 0.603 63.752 63.200 -0.086 0.000 0.778 99 S HN 0.495 nan 8.310 nan 0.000 0.523 100 G N 0.016 108.846 108.800 0.050 0.000 2.422 100 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.607 100 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.607 100 G C -0.616 174.373 174.900 0.148 0.000 1.270 100 G CA -0.521 44.601 45.100 0.037 0.000 0.992 100 G HN 0.224 nan 8.290 nan 0.000 0.499 101 Y N -1.342 118.940 120.300 -0.030 0.000 3.721 101 Y HA -0.182 4.368 4.550 -0.000 0.000 0.218 101 Y C 1.001 176.795 175.900 -0.176 0.000 1.188 101 Y CA 1.282 59.252 58.100 -0.217 0.000 1.607 101 Y CB -1.118 37.171 38.460 -0.284 0.000 1.496 101 Y HN 0.715 nan 8.280 nan 0.000 0.626 102 D N 1.636 122.003 120.400 -0.055 0.000 2.558 102 D HA 0.412 5.052 4.640 -0.000 0.000 0.221 102 D C -0.178 175.951 176.300 -0.285 0.000 1.143 102 D CA 0.251 54.180 54.000 -0.119 0.000 1.010 102 D CB -0.293 40.553 40.800 0.078 0.000 1.068 102 D HN 0.465 nan 8.370 nan 0.000 0.511 103 I N 0.859 121.192 120.570 -0.395 0.000 2.752 103 I HA 0.691 4.861 4.170 -0.000 0.000 0.295 103 I C -1.789 174.187 176.117 -0.236 0.000 1.219 103 I CA -0.619 60.446 61.300 -0.391 0.000 1.030 103 I CB 1.779 39.344 38.000 -0.724 0.000 1.259 103 I HN 0.250 nan 8.210 nan 0.000 0.423 104 A N 6.972 129.781 122.820 -0.019 0.000 2.594 104 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 104 A C -2.158 175.596 177.584 0.285 0.000 1.071 104 A CA -0.530 51.616 52.037 0.182 0.000 0.685 104 A CB 1.728 20.755 19.000 0.046 0.000 1.285 104 A HN 0.622 nan 8.150 nan 0.000 0.405 105 L N 1.206 122.642 121.223 0.354 0.000 2.346 105 L HA 0.587 4.927 4.340 -0.000 0.000 0.276 105 L C -0.976 176.085 176.870 0.320 0.000 1.006 105 L CA -0.512 54.527 54.840 0.332 0.000 0.817 105 L CB 1.803 44.014 42.059 0.253 0.000 1.272 105 L HN 0.610 nan 8.230 nan 0.000 0.421 106 L N 3.794 125.198 121.223 0.302 0.000 2.294 106 L HA 0.431 4.771 4.340 -0.000 0.000 0.283 106 L C -0.167 176.721 176.870 0.030 0.000 1.015 106 L CA -0.486 54.448 54.840 0.158 0.000 0.831 106 L CB 1.597 43.712 42.059 0.094 0.000 1.217 106 L HN 0.516 nan 8.230 nan 0.000 0.420 107 K N 4.920 125.220 120.400 -0.167 0.000 2.285 107 K HA 0.446 4.766 4.320 -0.000 0.000 0.286 107 K C -0.479 175.886 176.600 -0.392 0.000 1.072 107 K CA -0.535 55.325 56.287 -0.712 0.000 0.913 107 K CB 0.668 32.708 32.500 -0.768 0.000 1.067 107 K HN 0.527 nan 8.250 nan 0.000 0.479 108 L N 3.873 124.858 121.223 -0.396 0.000 2.452 108 L HA 0.077 4.417 4.340 -0.000 0.000 0.267 108 L C 1.355 178.132 176.870 -0.154 0.000 1.188 108 L CA -0.036 54.693 54.840 -0.186 0.000 0.821 108 L CB 0.676 42.638 42.059 -0.162 0.000 1.102 108 L HN 0.751 nan 8.230 nan 0.000 0.470 109 E N 0.073 120.244 120.200 -0.049 0.000 2.347 109 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 109 E C 0.117 176.690 176.600 -0.046 0.000 1.008 109 E CA 0.819 57.188 56.400 -0.051 0.000 0.852 109 E CB 0.198 29.882 29.700 -0.025 0.000 0.783 109 E HN 0.806 nan 8.360 nan 0.000 0.505 110 T N -1.708 112.850 114.554 0.008 0.000 2.864 110 T HA 0.316 4.666 4.350 -0.000 0.000 0.299 110 T C -0.080 174.659 174.700 0.063 0.000 1.166 110 T CA -1.064 61.052 62.100 0.026 0.000 1.007 110 T CB 1.831 70.711 68.868 0.019 0.000 1.219 110 T HN -0.036 nan 8.240 nan 0.000 0.506 111 T N -0.464 114.103 114.554 0.022 0.000 2.889 111 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 111 T C 0.155 174.877 174.700 0.036 0.000 0.995 111 T CA -0.726 61.348 62.100 -0.044 0.000 1.092 111 T CB 0.636 69.449 68.868 -0.092 0.000 0.954 111 T HN 0.625 nan 8.240 nan 0.000 0.506 112 V N 3.954 123.769 119.914 -0.164 0.000 2.555 112 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 112 V C 0.503 176.493 176.094 -0.174 0.000 1.044 112 V CA -0.792 61.417 62.300 -0.151 0.000 1.026 112 V CB 0.239 31.877 31.823 -0.307 0.000 0.981 112 V HN 0.849 nan 8.190 nan 0.000 0.480 113 N N 4.272 122.981 118.700 0.014 0.000 2.415 113 N HA 0.230 4.970 4.740 -0.000 0.000 0.246 113 N C -0.533 175.021 175.510 0.074 0.000 1.078 113 N CA -0.304 52.722 53.050 -0.040 0.000 0.942 113 N CB 0.488 38.992 38.487 0.027 0.000 1.140 113 N HN 0.469 nan 8.380 nan 0.000 0.501 114 Y N 1.175 121.507 120.300 0.055 0.000 2.702 114 Y HA 0.032 4.582 4.550 -0.000 0.000 0.336 114 Y C 1.743 177.674 175.900 0.053 0.000 1.235 114 Y CA -0.313 57.820 58.100 0.055 0.000 1.492 114 Y CB -0.044 38.447 38.460 0.052 0.000 1.308 114 Y HN 0.442 nan 8.280 nan 0.000 0.589 115 T N -2.424 112.268 114.554 0.231 0.000 2.665 115 T HA 0.222 4.572 4.350 -0.000 0.000 0.303 115 T C 0.352 175.102 174.700 0.083 0.000 1.334 115 T CA -0.831 61.347 62.100 0.130 0.000 1.011 115 T CB 1.241 70.173 68.868 0.106 0.000 1.573 115 T HN 0.347 nan 8.240 nan 0.000 0.492 116 D N 0.739 121.169 120.400 0.050 0.000 2.263 116 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 116 D C 2.081 178.379 176.300 -0.003 0.000 0.971 116 D CA 1.842 55.852 54.000 0.016 0.000 0.867 116 D CB -0.016 40.786 40.800 0.003 0.000 0.929 116 D HN 0.639 nan 8.370 nan 0.000 0.492 117 S N -0.563 115.151 115.700 0.024 0.000 2.486 117 S HA -0.019 4.451 4.470 -0.000 0.000 0.220 117 S C 0.748 175.372 174.600 0.040 0.000 1.011 117 S CA -0.297 57.915 58.200 0.019 0.000 0.921 117 S CB 0.206 63.434 63.200 0.046 0.000 0.785 117 S HN 0.293 nan 8.310 nan 0.000 0.517 118 Q N 0.654 120.503 119.800 0.081 0.000 2.275 118 Q HA 0.726 5.066 4.340 -0.000 0.000 0.258 118 Q C -1.080 175.001 176.000 0.135 0.000 0.960 118 Q CA -1.054 54.821 55.803 0.120 0.000 0.801 118 Q CB 1.721 30.564 28.738 0.175 0.000 1.302 118 Q HN 0.436 nan 8.270 nan 0.000 0.433 122 I N 0.731 121.227 120.570 -0.125 0.000 2.396 122 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 122 I C 0.526 176.470 176.117 -0.288 0.000 0.999 122 I CA -0.231 60.793 61.300 -0.459 0.000 1.310 122 I CB 1.535 38.930 38.000 -1.008 0.000 1.404 122 I HN 0.547 nan 8.210 nan 0.000 0.496 123 S N 6.928 122.441 115.700 -0.312 0.000 2.549 123 S HA 0.299 4.769 4.470 -0.000 0.000 0.283 123 S C -0.201 174.329 174.600 -0.117 0.000 1.320 123 S CA -0.507 57.566 58.200 -0.211 0.000 1.058 123 S CB 0.210 63.220 63.200 -0.318 0.000 0.882 123 S HN 0.500 nan 8.310 nan 0.000 0.498 124 L N 6.537 127.752 121.223 -0.013 0.000 2.395 124 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 124 L C -1.611 175.353 176.870 0.156 0.000 1.133 124 L CA -2.022 52.852 54.840 0.056 0.000 0.812 124 L CB 0.581 42.674 42.059 0.057 0.000 1.125 124 L HN 0.569 nan 8.230 nan 0.000 0.452 125 P HA 0.014 nan 4.420 nan 0.000 0.271 125 P C -0.741 176.634 177.300 0.125 0.000 1.218 125 P CA -0.284 62.922 63.100 0.176 0.000 0.780 125 P CB 1.288 33.054 31.700 0.110 0.000 0.901 126 S N 1.461 117.219 115.700 0.097 0.000 2.554 126 S HA 0.169 4.639 4.470 -0.000 0.000 0.278 126 S C 1.290 175.917 174.600 0.045 0.000 1.242 126 S CA -0.627 57.613 58.200 0.067 0.000 1.051 126 S CB 0.483 63.717 63.200 0.056 0.000 0.986 126 S HN 0.291 nan 8.310 nan 0.000 0.502 127 K N 2.985 123.409 120.400 0.041 0.000 2.113 127 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 127 K C 1.925 178.533 176.600 0.013 0.000 1.047 127 K CA 1.503 57.808 56.287 0.030 0.000 0.928 127 K CB -0.555 31.961 32.500 0.027 0.000 0.716 127 K HN 0.812 nan 8.250 nan 0.000 0.446 128 G N 0.972 109.776 108.800 0.005 0.000 2.625 128 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.214 128 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.214 128 G C 0.381 175.261 174.900 -0.033 0.000 1.132 128 G CA 0.457 45.550 45.100 -0.013 0.000 0.782 128 G HN 0.208 nan 8.290 nan 0.000 0.538 129 D N -0.367 120.017 120.400 -0.026 0.000 2.395 129 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 129 D C 1.961 178.238 176.300 -0.039 0.000 1.146 129 D CA -0.155 53.807 54.000 -0.063 0.000 0.830 129 D CB 0.261 41.026 40.800 -0.058 0.000 0.958 129 D HN 0.210 nan 8.370 nan 0.000 0.501 130 R N 0.167 120.655 120.500 -0.019 0.000 2.275 130 R HA 0.093 4.433 4.340 -0.000 0.000 0.199 130 R C 0.196 176.474 176.300 -0.037 0.000 0.989 130 R CA 0.208 56.309 56.100 0.001 0.000 1.016 130 R CB 0.257 30.563 30.300 0.010 0.000 0.918 130 R HN -0.098 nan 8.270 nan 0.000 0.473 131 N N 0.887 119.540 118.700 -0.077 0.000 3.234 131 N HA 0.245 4.985 4.740 -0.000 0.000 0.272 131 N C -1.440 173.977 175.510 -0.155 0.000 1.254 131 N CA 0.112 53.107 53.050 -0.092 0.000 1.087 131 N CB 0.445 38.887 38.487 -0.074 0.000 1.356 131 N HN 0.048 nan 8.380 nan 0.000 0.511 132 I N 1.995 122.341 120.570 -0.374 0.000 2.563 132 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 132 I C -1.103 174.853 176.117 -0.268 0.000 1.123 132 I CA -0.674 60.478 61.300 -0.247 0.000 1.059 132 I CB 1.130 39.054 38.000 -0.128 0.000 1.229 132 I HN 0.080 nan 8.210 nan 0.000 0.442 133 Y N 3.908 124.175 120.300 -0.054 0.000 2.365 133 Y HA 0.299 4.849 4.550 -0.000 0.000 0.340 133 Y C 1.592 177.469 175.900 -0.038 0.000 1.016 133 Y CA -0.408 57.666 58.100 -0.044 0.000 1.196 133 Y CB 1.067 39.506 38.460 -0.035 0.000 1.167 133 Y HN 0.617 nan 8.280 nan 0.000 0.509 134 T N -3.011 111.605 114.554 0.104 0.000 3.044 134 T HA 0.131 4.481 4.350 -0.000 0.000 0.260 134 T C -0.034 174.709 174.700 0.071 0.000 1.019 134 T CA -0.116 62.016 62.100 0.052 0.000 0.921 134 T CB -0.007 68.874 68.868 0.020 0.000 1.053 134 T HN 0.465 nan 8.240 nan 0.000 0.533 135 D N 1.103 121.582 120.400 0.131 0.000 2.513 135 D HA 0.361 5.001 4.640 -0.000 0.000 0.295 135 D C -1.048 175.461 176.300 0.348 0.000 1.202 135 D CA -0.429 53.699 54.000 0.213 0.000 0.849 135 D CB -0.101 40.819 40.800 0.201 0.000 1.116 135 D HN 0.324 nan 8.370 nan 0.000 0.502 136 c N 1.897 120.612 118.600 0.192 0.000 2.376 136 c HA 0.721 5.291 4.570 -0.000 0.000 0.335 136 c C -0.643 173.499 174.090 0.087 0.000 1.229 136 c CA -0.709 55.756 56.329 0.228 0.000 1.867 136 c CB -0.039 42.470 42.510 -0.001 0.000 2.319 136 c HN 0.504 nan 8.230 nan 0.000 0.515 137 W N 1.075 122.444 121.300 0.114 0.000 2.915 137 W HA 0.661 5.321 4.660 -0.000 0.000 0.337 137 W C -0.526 175.870 176.519 -0.204 0.000 1.102 137 W CA -0.644 56.686 57.345 -0.025 0.000 1.224 137 W CB 1.207 30.659 29.460 -0.013 0.000 1.416 137 W HN 0.450 nan 8.180 nan 0.000 0.503 138 V N 3.369 123.277 119.914 -0.010 0.000 2.513 138 V HA 0.861 4.981 4.120 -0.000 0.000 0.299 138 V C -0.455 175.532 176.094 -0.179 0.000 1.035 138 V CA -0.373 61.888 62.300 -0.065 0.000 0.889 138 V CB 1.596 33.450 31.823 0.052 0.000 0.988 138 V HN 0.610 nan 8.190 nan 0.000 0.440 139 T N 2.520 116.908 114.554 -0.275 0.000 2.903 139 T HA 0.977 5.327 4.350 -0.000 0.000 0.299 139 T C -0.238 174.280 174.700 -0.304 0.000 1.093 139 T CA -0.209 61.635 62.100 -0.427 0.000 1.002 139 T CB 1.748 70.101 68.868 -0.857 0.000 1.127 139 T HN 1.666 nan 8.240 nan 0.000 0.488 140 G N -0.316 108.250 108.800 -0.390 0.000 2.316 140 G HA2 0.372 4.332 3.960 -0.000 0.000 0.296 140 G HA3 0.372 4.332 3.960 -0.000 0.000 0.296 140 G C -1.191 173.483 174.900 -0.375 0.000 1.399 140 G CA -0.853 44.065 45.100 -0.304 0.000 0.833 140 G HN 0.681 nan 8.290 nan 0.000 0.565 141 W N 1.160 122.388 121.300 -0.120 0.000 3.223 141 W HA 0.363 5.023 4.660 -0.000 0.000 0.389 141 W C 1.206 177.661 176.519 -0.106 0.000 1.118 141 W CA -0.080 57.158 57.345 -0.178 0.000 1.902 141 W CB 0.752 29.974 29.460 -0.397 0.000 1.094 141 W HN 0.824 nan 8.180 nan 0.000 0.666 142 G N 0.206 109.091 108.800 0.142 0.000 2.712 142 G HA2 0.003 3.963 3.960 -0.000 0.000 0.258 142 G HA3 0.003 3.963 3.960 -0.000 0.000 0.258 142 G C -0.816 174.253 174.900 0.281 0.000 1.241 142 G CA -0.296 44.915 45.100 0.186 0.000 0.923 142 G HN -0.061 nan 8.290 nan 0.000 0.548 143 Y N -0.673 119.661 120.300 0.056 0.000 2.597 143 Y HA 0.123 4.673 4.550 0.000 0.000 0.336 143 Y C 1.930 177.848 175.900 0.030 0.000 1.216 143 Y CA -0.055 58.070 58.100 0.042 0.000 1.463 143 Y CB 0.911 39.398 38.460 0.044 0.000 1.303 143 Y HN 0.499 nan 8.280 nan 0.000 0.576 144 R N 0.859 121.436 120.500 0.129 0.000 2.223 144 R HA 0.105 4.445 4.340 -0.000 0.000 0.198 144 R C -0.239 176.098 176.300 0.061 0.000 0.984 144 R CA 0.597 56.739 56.100 0.070 0.000 1.018 144 R CB 0.354 30.669 30.300 0.025 0.000 0.945 144 R HN 0.482 nan 8.270 nan 0.000 0.479 145 K N -0.531 119.899 120.400 0.051 0.000 2.435 145 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 145 K C -0.110 176.562 176.600 0.121 0.000 0.954 145 K CA -0.662 55.653 56.287 0.047 0.000 0.820 145 K CB 1.837 34.331 32.500 -0.010 0.000 1.292 145 K HN -0.247 nan 8.250 nan 0.000 0.436 146 L N 0.962 122.260 121.223 0.126 0.000 2.034 146 L HA -0.142 4.198 4.340 -0.000 0.000 0.217 146 L C 0.585 177.603 176.870 0.248 0.000 1.077 146 L CA 2.082 57.028 54.840 0.176 0.000 0.769 146 L CB -0.182 41.940 42.059 0.105 0.000 0.890 146 L HN 0.541 nan 8.230 nan 0.000 0.435 147 R N -0.229 120.339 120.500 0.113 0.000 2.664 147 R HA 0.256 4.596 4.340 -0.000 0.000 0.281 147 R C -0.476 175.741 176.300 -0.138 0.000 1.383 147 R CA -0.128 56.013 56.100 0.069 0.000 1.563 147 R CB -0.137 30.192 30.300 0.050 0.000 1.131 147 R HN 0.306 nan 8.270 nan 0.000 0.599 148 D N 0.607 120.689 120.400 -0.531 0.000 3.535 148 D HA 0.470 5.110 4.640 -0.000 0.000 0.189 148 D C -0.675 174.992 176.300 -1.055 0.000 1.133 148 D CA 0.121 53.698 54.000 -0.705 0.000 1.280 148 D CB 0.812 41.271 40.800 -0.568 0.000 1.013 148 D HN 0.314 nan 8.370 nan 0.000 0.328 152 Q N 3.093 122.978 119.800 0.143 0.000 2.235 152 Q HA 0.294 4.634 4.340 -0.000 0.000 0.250 152 Q C 0.810 176.938 176.000 0.214 0.000 0.909 152 Q CA -0.263 55.620 55.803 0.133 0.000 0.910 152 Q CB 1.644 30.448 28.738 0.110 0.000 1.223 152 Q HN 0.646 nan 8.270 nan 0.000 0.432 153 N N 1.524 120.313 118.700 0.148 0.000 2.058 153 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 153 N C -0.306 175.382 175.510 0.297 0.000 1.037 153 N CA 1.259 54.405 53.050 0.159 0.000 0.848 153 N CB 0.278 38.815 38.487 0.084 0.000 1.021 153 N HN 0.409 nan 8.380 nan 0.000 0.422 154 T N 1.641 116.318 114.554 0.204 0.000 2.780 154 T HA 0.254 4.604 4.350 -0.000 0.000 0.294 154 T C -0.236 174.451 174.700 -0.021 0.000 0.949 154 T CA -0.684 61.508 62.100 0.153 0.000 1.074 154 T CB 1.061 69.970 68.868 0.067 0.000 0.910 154 T HN 0.190 nan 8.240 nan 0.000 0.501 155 L N 4.835 125.931 121.223 -0.211 0.000 2.628 155 L HA 0.060 4.400 4.340 -0.000 0.000 0.274 155 L C 0.296 176.928 176.870 -0.395 0.000 1.209 155 L CA 0.661 55.023 54.840 -0.798 0.000 0.930 155 L CB 0.018 41.602 42.059 -0.791 0.000 1.183 155 L HN 0.512 nan 8.230 nan 0.000 0.492 156 Q N 5.331 124.899 119.800 -0.387 0.000 2.221 156 Q HA 0.485 4.825 4.340 -0.000 0.000 0.242 156 Q C -0.651 175.245 176.000 -0.173 0.000 0.940 156 Q CA -0.500 55.197 55.803 -0.176 0.000 0.896 156 Q CB 1.733 30.408 28.738 -0.104 0.000 1.226 156 Q HN 0.711 nan 8.270 nan 0.000 0.463 157 K N -1.472 118.922 120.400 -0.011 0.000 2.508 157 K HA 0.892 5.212 4.320 -0.000 0.000 0.260 157 K C -1.669 175.063 176.600 0.220 0.000 0.949 157 K CA -1.057 55.276 56.287 0.076 0.000 0.834 157 K CB 2.109 34.783 32.500 0.291 0.000 1.365 157 K HN 0.497 nan 8.250 nan 0.000 0.437 158 A N 1.885 124.848 122.820 0.238 0.000 2.488 158 A HA 0.406 4.726 4.320 -0.000 0.000 0.295 158 A C -1.570 175.891 177.584 -0.204 0.000 1.045 158 A CA -0.873 51.206 52.037 0.069 0.000 0.703 158 A CB 1.646 20.668 19.000 0.035 0.000 1.271 158 A HN 0.750 nan 8.150 nan 0.000 0.400 159 K N 2.220 122.209 120.400 -0.686 0.000 2.276 159 K HA 0.694 5.014 4.320 -0.000 0.000 0.283 159 K C -1.175 175.196 176.600 -0.381 0.000 1.044 159 K CA -0.105 55.529 56.287 -1.089 0.000 0.944 159 K CB 0.389 32.090 32.500 -1.332 0.000 1.012 159 K HN 0.617 nan 8.250 nan 0.000 0.472 160 I N 6.521 126.866 120.570 -0.374 0.000 2.610 160 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 160 I C -2.292 173.583 176.117 -0.404 0.000 1.163 160 I CA -2.339 58.735 61.300 -0.378 0.000 1.044 160 I CB 2.182 40.037 38.000 -0.242 0.000 1.251 160 I HN 0.607 nan 8.210 nan 0.000 0.424 161 P HA 0.200 nan 4.420 nan 0.000 0.275 161 P C -0.797 176.345 177.300 -0.263 0.000 1.227 161 P CA -0.454 62.447 63.100 -0.331 0.000 0.781 161 P CB 1.196 32.697 31.700 -0.331 0.000 0.906 162 L N 3.031 124.158 121.223 -0.160 0.000 2.464 162 L HA 0.257 4.597 4.340 -0.000 0.000 0.264 162 L C 0.636 177.451 176.870 -0.092 0.000 1.199 162 L CA -0.168 54.601 54.840 -0.118 0.000 0.818 162 L CB 0.638 42.665 42.059 -0.053 0.000 1.102 162 L HN 0.291 nan 8.230 nan 0.000 0.473 163 V N -1.884 117.991 119.914 -0.065 0.000 2.823 163 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 163 V C 0.076 176.160 176.094 -0.016 0.000 1.072 163 V CA -0.775 61.500 62.300 -0.042 0.000 0.937 163 V CB 1.368 33.169 31.823 -0.037 0.000 1.013 163 V HN 0.883 nan 8.190 nan 0.000 0.430 164 T N 0.461 115.011 114.554 -0.007 0.000 2.903 164 T HA 0.143 4.493 4.350 -0.000 0.000 0.314 164 T C 0.810 175.520 174.700 0.018 0.000 1.078 164 T CA 0.597 62.701 62.100 0.006 0.000 1.114 164 T CB 0.170 69.041 68.868 0.005 0.000 0.987 164 T HN 0.768 nan 8.240 nan 0.000 0.548 165 N N 1.006 119.723 118.700 0.028 0.000 2.223 165 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 165 N C 1.723 177.263 175.510 0.049 0.000 1.016 165 N CA 1.110 54.185 53.050 0.042 0.000 0.863 165 N CB -0.328 38.191 38.487 0.052 0.000 0.983 165 N HN 0.729 nan 8.380 nan 0.000 0.429 166 E N 0.267 120.490 120.200 0.038 0.000 2.077 166 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 166 E C 1.788 178.411 176.600 0.038 0.000 0.989 166 E CA 0.940 57.362 56.400 0.037 0.000 0.800 166 E CB -0.193 29.522 29.700 0.024 0.000 0.746 166 E HN 0.374 nan 8.360 nan 0.000 0.452 167 E N 0.220 120.437 120.200 0.029 0.000 2.046 167 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 167 E C 1.974 178.597 176.600 0.039 0.000 0.982 167 E CA 1.080 57.493 56.400 0.023 0.000 0.800 167 E CB -0.720 28.985 29.700 0.009 0.000 0.756 167 E HN 0.300 nan 8.360 nan 0.000 0.449 168 c N 0.548 119.181 118.600 0.056 0.000 2.413 168 c HA -0.155 4.415 4.570 -0.000 0.000 0.276 168 c C 2.722 176.914 174.090 0.171 0.000 1.248 168 c CA 1.642 58.036 56.329 0.107 0.000 1.742 168 c CB -1.065 41.499 42.510 0.089 0.000 2.017 168 c HN 0.594 nan 8.230 nan 0.000 0.481 169 Q N 1.057 120.937 119.800 0.134 0.000 2.112 169 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 169 Q C 2.160 178.241 176.000 0.135 0.000 0.987 169 Q CA 2.060 57.956 55.803 0.154 0.000 0.858 169 Q CB -0.377 28.426 28.738 0.109 0.000 0.905 169 Q HN 0.670 nan 8.270 nan 0.000 0.420 170 K N -0.659 119.788 120.400 0.077 0.000 2.103 170 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 170 K C 1.893 178.498 176.600 0.008 0.000 1.048 170 K CA 1.202 57.514 56.287 0.041 0.000 0.930 170 K CB 0.012 32.523 32.500 0.018 0.000 0.716 170 K HN 0.101 nan 8.250 nan 0.000 0.444 171 R N -0.305 120.177 120.500 -0.030 0.000 2.236 171 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 171 R C 0.179 176.244 176.300 -0.392 0.000 1.036 171 R CA 0.835 56.803 56.100 -0.219 0.000 1.001 171 R CB -0.223 29.901 30.300 -0.293 0.000 0.896 171 R HN 0.233 nan 8.270 nan 0.000 0.464 172 Y N -1.291 119.066 120.300 0.094 0.000 2.477 172 Y HA 0.354 4.904 4.550 -0.000 0.000 0.347 172 Y C 1.459 177.481 175.900 0.204 0.000 0.981 172 Y CA -0.520 57.696 58.100 0.192 0.000 1.033 172 Y CB 1.956 40.546 38.460 0.216 0.000 1.245 172 Y HN 0.138 nan 8.280 nan 0.000 0.455 173 G N 1.018 109.921 108.800 0.171 0.000 2.353 173 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.289 173 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.289 173 G C -0.043 174.756 174.900 -0.169 0.000 1.052 173 G CA 1.714 46.809 45.100 -0.008 0.000 0.682 173 G HN 0.757 nan 8.290 nan 0.000 0.563 174 H N -1.630 117.527 119.070 0.144 0.000 2.737 174 H HA 0.661 5.217 4.556 -0.000 0.000 0.358 174 H C 0.030 175.422 175.328 0.107 0.000 1.187 174 H CA -0.701 55.408 56.048 0.102 0.000 1.221 174 H CB 1.276 31.131 29.762 0.154 0.000 1.799 174 H HN 0.107 nan 8.280 nan 0.000 0.568 175 K N 1.955 122.483 120.400 0.213 0.000 2.334 175 K HA 0.258 4.578 4.320 -0.000 0.000 0.265 175 K C -1.060 175.636 176.600 0.160 0.000 1.039 175 K CA -0.535 55.840 56.287 0.147 0.000 0.920 175 K CB 0.319 32.871 32.500 0.087 0.000 1.160 175 K HN 0.396 nan 8.250 nan 0.000 0.451 176 I N 5.300 125.964 120.570 0.157 0.000 2.308 176 I HA 0.035 4.205 4.170 -0.000 0.000 0.293 176 I C 1.018 177.189 176.117 0.089 0.000 1.078 176 I CA -0.094 61.282 61.300 0.126 0.000 1.292 176 I CB 0.139 38.208 38.000 0.115 0.000 1.423 176 I HN 0.704 nan 8.210 nan 0.000 0.493 177 T N 3.025 117.612 114.554 0.055 0.000 2.862 177 T HA 0.221 4.571 4.350 -0.000 0.000 0.276 177 T C 1.514 176.223 174.700 0.014 0.000 0.974 177 T CA -0.370 61.747 62.100 0.029 0.000 0.966 177 T CB 0.904 69.731 68.868 -0.069 0.000 1.072 177 T HN 0.674 nan 8.240 nan 0.000 0.538 178 H N -0.106 118.955 119.070 -0.016 0.000 2.559 178 H HA 0.167 4.723 4.556 0.000 0.000 0.273 178 H C 0.841 176.146 175.328 -0.039 0.000 1.000 178 H CA 0.450 56.485 56.048 -0.021 0.000 1.195 178 H CB -0.149 29.599 29.762 -0.025 0.000 1.368 178 H HN 0.636 nan 8.280 nan 0.000 0.592 179 K N 0.544 120.687 120.400 -0.430 0.000 2.417 179 K HA 0.256 4.576 4.320 -0.000 0.000 0.196 179 K C 0.066 176.614 176.600 -0.087 0.000 1.023 179 K CA 0.030 56.122 56.287 -0.325 0.000 1.122 179 K CB 0.476 32.657 32.500 -0.532 0.000 0.850 179 K HN 0.278 nan 8.250 nan 0.000 0.521 180 M N 0.783 120.351 119.600 -0.052 0.000 2.591 180 M HA 0.489 4.969 4.480 -0.000 0.000 0.306 180 M C -0.978 175.332 176.300 0.017 0.000 1.190 180 M CA -0.833 54.467 55.300 0.000 0.000 0.889 180 M CB 2.612 35.216 32.600 0.008 0.000 1.728 180 M HN -0.074 nan 8.290 nan 0.000 0.458 181 I N 0.655 121.241 120.570 0.027 0.000 2.722 181 I HA 0.584 4.754 4.170 -0.000 0.000 0.295 181 I C -1.568 174.575 176.117 0.043 0.000 1.161 181 I CA -0.424 60.891 61.300 0.025 0.000 1.032 181 I CB 1.588 39.595 38.000 0.012 0.000 1.244 181 I HN 0.808 nan 8.210 nan 0.000 0.421 182 c N 5.413 124.022 118.600 0.015 0.000 2.562 182 c HA 1.007 5.577 4.570 -0.000 0.000 0.332 182 c C -0.023 174.060 174.090 -0.011 0.000 1.201 182 c CA -0.434 55.916 56.329 0.035 0.000 1.803 182 c CB 1.058 43.567 42.510 -0.002 0.000 2.328 182 c HN 0.846 nan 8.230 nan 0.000 0.500 183 A N 0.815 123.650 122.820 0.025 0.000 2.517 183 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 183 A C -1.811 175.741 177.584 -0.053 0.000 1.050 183 A CA -0.375 51.610 52.037 -0.086 0.000 0.694 183 A CB 0.596 19.454 19.000 -0.237 0.000 1.277 183 A HN 0.755 nan 8.150 nan 0.000 0.400 184 Y N 0.997 121.281 120.300 -0.027 0.000 2.361 184 Y HA 0.480 5.030 4.550 0.000 0.000 0.332 184 Y C 1.599 177.484 175.900 -0.027 0.000 1.101 184 Y CA -0.403 57.679 58.100 -0.030 0.000 1.137 184 Y CB 1.616 40.056 38.460 -0.034 0.000 1.207 184 Y HN 0.930 nan 8.280 nan 0.000 0.463 185 R N 1.896 122.469 120.500 0.121 0.000 2.119 185 R HA -0.182 4.158 4.340 -0.000 0.000 0.246 185 R C 1.468 177.801 176.300 0.055 0.000 1.146 185 R CA 2.250 58.384 56.100 0.057 0.000 0.962 185 R CB -0.127 30.198 30.300 0.042 0.000 0.863 185 R HN 0.790 nan 8.270 nan 0.000 0.442 186 E N -0.132 120.113 120.200 0.076 0.000 2.437 186 E HA 0.123 4.473 4.350 -0.000 0.000 0.189 186 E C 0.284 176.907 176.600 0.038 0.000 1.054 186 E CA 0.512 56.934 56.400 0.036 0.000 0.874 186 E CB -0.501 29.204 29.700 0.008 0.000 1.011 186 E HN 0.363 nan 8.360 nan 0.000 0.474 187 G N 2.184 111.039 108.800 0.091 0.000 2.915 187 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.686 187 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.686 187 G C -0.665 174.263 174.900 0.047 0.000 1.414 187 G CA 0.116 45.270 45.100 0.090 0.000 1.053 187 G HN 0.312 nan 8.290 nan 0.000 0.598 188 K N 0.403 120.843 120.400 0.066 0.000 6.310 188 K HA -0.066 4.254 4.320 -0.000 0.000 0.657 188 K C -0.158 176.532 176.600 0.149 0.000 2.391 188 K CA 1.905 58.257 56.287 0.109 0.000 1.744 188 K CB -0.093 32.502 32.500 0.159 0.000 1.874 188 K HN 1.178 nan 8.250 nan 0.000 0.277 189 D N -0.254 120.204 120.400 0.096 0.000 2.755 189 D HA 0.552 5.192 4.640 -0.000 0.000 0.277 189 D C -1.564 174.778 176.300 0.070 0.000 1.261 189 D CA 0.182 54.236 54.000 0.089 0.000 0.759 189 D CB 1.118 41.962 40.800 0.074 0.000 1.279 189 D HN 0.480 nan 8.370 nan 0.000 0.420 190 A N 0.112 122.970 122.820 0.064 0.000 2.287 190 A HA 0.693 5.013 4.320 -0.000 0.000 0.273 190 A C 0.037 177.634 177.584 0.021 0.000 1.091 190 A CA -0.154 51.906 52.037 0.039 0.000 0.817 190 A CB 0.613 19.619 19.000 0.011 0.000 1.069 190 A HN 0.681 nan 8.150 nan 0.000 0.492 191 c N -0.159 118.461 118.600 0.032 0.000 3.311 191 c HA 0.582 5.152 4.570 -0.000 0.000 0.366 191 c C -0.027 174.055 174.090 -0.014 0.000 1.694 191 c CA -0.851 55.498 56.329 0.033 0.000 1.244 191 c CB 1.018 43.590 42.510 0.105 0.000 2.038 191 c HN 1.017 nan 8.230 nan 0.000 0.436 192 K N 0.622 120.948 120.400 -0.123 0.000 2.440 192 K HA 0.351 4.671 4.320 -0.000 0.000 0.275 192 K C 0.946 177.371 176.600 -0.291 0.000 1.082 192 K CA 1.736 57.824 56.287 -0.331 0.000 1.135 192 K CB -0.424 31.625 32.500 -0.752 0.000 0.864 192 K HN 1.346 nan 8.250 nan 0.000 0.479 193 G N 3.757 112.516 108.800 -0.068 0.000 2.253 193 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.209 193 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.209 193 G C 0.405 175.463 174.900 0.263 0.000 0.997 193 G CA 0.126 45.308 45.100 0.138 0.000 0.640 193 G HN 0.727 nan 8.290 nan 0.000 0.496 194 D N 1.179 121.663 120.400 0.140 0.000 2.348 194 D HA 0.197 4.837 4.640 -0.000 0.000 0.211 194 D C 1.316 177.685 176.300 0.115 0.000 0.998 194 D CA 0.636 54.718 54.000 0.137 0.000 0.873 194 D CB 0.184 41.025 40.800 0.067 0.000 0.925 194 D HN 0.342 nan 8.370 nan 0.000 0.524 195 S N -0.411 115.344 115.700 0.091 0.000 2.561 195 S HA 0.255 4.725 4.470 -0.000 0.000 0.294 195 S C 1.608 176.216 174.600 0.012 0.000 1.294 195 S CA 0.870 59.106 58.200 0.060 0.000 1.055 195 S CB 0.879 64.129 63.200 0.084 0.000 0.819 195 S HN 0.486 nan 8.310 nan 0.000 0.503 196 G N 2.076 110.869 108.800 -0.011 0.000 2.253 196 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 196 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 196 G C 0.589 175.532 174.900 0.071 0.000 0.998 196 G CA 0.329 45.423 45.100 -0.010 0.000 0.621 196 G HN 1.120 nan 8.290 nan 0.000 0.524 197 G N -0.523 108.340 108.800 0.105 0.000 2.447 197 G HA2 0.628 4.588 3.960 -0.000 0.000 0.269 197 G HA3 0.628 4.588 3.960 -0.000 0.000 0.269 197 G C 0.282 175.258 174.900 0.128 0.000 1.455 197 G CA 1.229 46.406 45.100 0.129 0.000 1.061 197 G HN 1.553 nan 8.290 nan 0.000 0.545 202 V N 1.056 120.880 119.914 -0.150 0.000 3.167 202 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 202 V C 0.313 176.275 176.094 -0.220 0.000 1.844 202 V CA 1.330 63.541 62.300 -0.149 0.000 1.697 202 V CB 0.187 31.953 31.823 -0.095 0.000 0.855 202 V HN 0.685 nan 8.190 nan 0.000 0.453 203 W N 4.609 125.810 121.300 -0.164 0.000 2.287 203 W HA 0.573 5.233 4.660 -0.000 0.000 0.313 203 W C 0.425 176.684 176.519 -0.434 0.000 1.267 203 W CA -0.073 57.157 57.345 -0.190 0.000 1.201 203 W CB 0.561 29.854 29.460 -0.280 0.000 1.196 203 W HN 0.654 nan 8.180 nan 0.000 0.536 210 V N 2.049 121.888 119.914 -0.125 0.000 2.535 210 V HA 0.532 4.652 4.120 -0.000 0.000 0.246 210 V C 1.242 177.276 176.094 -0.100 0.000 1.045 210 V CA 1.478 63.658 62.300 -0.201 0.000 1.058 210 V CB 0.037 31.584 31.823 -0.460 0.000 0.689 210 V HN 0.807 nan 8.190 nan 0.000 0.461 211 G N -1.062 107.689 108.800 -0.080 0.000 2.695 211 G HA2 0.695 4.655 3.960 -0.000 0.000 0.290 211 G HA3 0.695 4.655 3.960 -0.000 0.000 0.290 211 G C -1.632 173.325 174.900 0.094 0.000 1.410 211 G CA -0.628 44.474 45.100 0.005 0.000 0.844 211 G HN 0.042 nan 8.290 nan 0.000 0.478 212 I N 0.865 121.532 120.570 0.162 0.000 2.436 212 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 212 I C 0.182 176.414 176.117 0.192 0.000 1.010 212 I CA -0.619 60.769 61.300 0.146 0.000 1.098 212 I CB 2.248 40.271 38.000 0.038 0.000 1.266 212 I HN 0.291 nan 8.210 nan 0.000 0.434 213 T N 4.088 118.749 114.554 0.178 0.000 2.792 213 T HA -0.009 4.341 4.350 -0.000 0.000 0.286 213 T C 0.792 175.438 174.700 -0.089 0.000 0.970 213 T CA 0.425 62.468 62.100 -0.095 0.000 1.187 213 T CB 0.765 69.630 68.868 -0.005 0.000 0.915 213 T HN 0.763 nan 8.240 nan 0.000 0.529 214 S N 3.380 118.942 115.700 -0.229 0.000 3.142 214 S HA 0.449 4.919 4.470 -0.000 0.000 0.223 214 S C -0.386 174.256 174.600 0.069 0.000 0.939 214 S CA -0.395 57.828 58.200 0.039 0.000 0.826 214 S CB 0.388 63.636 63.200 0.081 0.000 0.823 214 S HN 0.867 nan 8.310 nan 0.000 0.612 215 W N -0.108 121.011 121.300 -0.302 0.000 2.874 215 W HA 0.627 5.287 4.660 -0.000 0.000 0.403 215 W C -0.522 175.818 176.519 -0.299 0.000 1.144 215 W CA -0.420 56.746 57.345 -0.298 0.000 1.175 215 W CB 0.322 29.592 29.460 -0.316 0.000 1.483 215 W HN 0.689 nan 8.180 nan 0.000 0.591 216 G N 0.527 109.355 108.800 0.046 0.000 2.340 216 G HA2 0.326 4.286 3.960 -0.000 0.000 0.298 216 G HA3 0.326 4.286 3.960 -0.000 0.000 0.298 216 G C -2.237 172.795 174.900 0.219 0.000 1.498 216 G CA -0.974 44.064 45.100 -0.103 0.000 0.847 216 G HN 0.521 nan 8.290 nan 0.000 0.594 217 E N 0.461 120.856 120.200 0.325 0.000 2.105 217 E HA 0.554 4.904 4.350 -0.000 0.000 0.285 217 E C 1.018 177.709 176.600 0.153 0.000 1.055 217 E CA 1.457 58.022 56.400 0.275 0.000 0.843 217 E CB 0.373 30.276 29.700 0.339 0.000 1.067 217 E HN 2.098 nan 8.360 nan 0.000 0.398 218 G N 3.111 111.980 108.800 0.115 0.000 2.601 218 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 218 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 218 G C -0.588 174.353 174.900 0.070 0.000 1.294 218 G CA -0.219 44.931 45.100 0.083 0.000 0.912 218 G HN 0.809 nan 8.290 nan 0.000 0.574 219 c N -0.442 118.196 118.600 0.063 0.000 2.481 219 c HA 0.822 5.392 4.570 -0.000 0.000 0.324 219 c C 1.150 175.272 174.090 0.053 0.000 1.170 219 c CA 0.904 57.267 56.329 0.056 0.000 1.361 219 c CB 0.474 43.026 42.510 0.070 0.000 1.977 219 c HN 2.694 nan 8.230 nan 0.000 0.459 220 A N 2.460 125.311 122.820 0.051 0.000 2.829 220 A HA -0.220 4.100 4.320 -0.000 0.000 0.267 220 A C 0.433 178.043 177.584 0.043 0.000 1.370 220 A CA 1.199 53.269 52.037 0.055 0.000 0.900 220 A CB -1.973 17.058 19.000 0.051 0.000 1.044 220 A HN 0.906 nan 8.150 nan 0.000 0.691 221 Q N -0.556 119.266 119.800 0.036 0.000 2.421 221 Q HA 0.261 4.601 4.340 -0.000 0.000 0.255 221 Q C 0.679 176.686 176.000 0.012 0.000 1.013 221 Q CA -0.372 55.444 55.803 0.022 0.000 0.895 221 Q CB 0.682 29.430 28.738 0.017 0.000 1.271 221 Q HN 0.576 nan 8.270 nan 0.000 0.460 222 R N 1.297 121.800 120.500 0.004 0.000 2.623 222 R HA -0.089 4.251 4.340 -0.000 0.000 0.271 222 R C -0.364 175.920 176.300 -0.027 0.000 1.043 222 R CA 0.496 56.596 56.100 -0.000 0.000 1.083 222 R CB 0.283 30.581 30.300 -0.003 0.000 0.974 222 R HN 0.747 nan 8.270 nan 0.000 0.436 223 E N 1.792 121.975 120.200 -0.029 0.000 2.440 223 E HA -0.244 4.106 4.350 -0.000 0.000 0.246 223 E C -0.782 175.731 176.600 -0.144 0.000 1.165 223 E CA 0.566 56.925 56.400 -0.068 0.000 0.726 223 E CB -0.403 29.257 29.700 -0.067 0.000 1.271 223 E HN 0.479 nan 8.360 nan 0.000 0.397 224 R N -0.609 119.821 120.500 -0.117 0.000 2.818 224 R HA 0.245 4.585 4.340 -0.000 0.000 0.258 224 R C -2.744 173.546 176.300 -0.017 0.000 1.797 224 R CA -1.792 54.199 56.100 -0.183 0.000 1.532 224 R CB 0.858 31.088 30.300 -0.116 0.000 1.413 224 R HN -0.007 nan 8.270 nan 0.000 0.622 225 P HA 0.047 nan 4.420 nan 0.000 0.269 225 P C 0.556 177.882 177.300 0.044 0.000 1.217 225 P CA 0.003 63.136 63.100 0.055 0.000 0.783 225 P CB 0.719 32.451 31.700 0.052 0.000 0.898 226 G N 0.419 109.224 108.800 0.008 0.000 2.444 226 G HA2 0.436 4.396 3.960 -0.000 0.000 0.268 226 G HA3 0.436 4.396 3.960 -0.000 0.000 0.268 226 G C -0.815 173.904 174.900 -0.302 0.000 1.203 226 G CA -0.347 44.651 45.100 -0.170 0.000 0.835 226 G HN 0.347 nan 8.290 nan 0.000 0.543 227 V N 2.046 121.487 119.914 -0.789 0.000 2.435 227 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 227 V C -0.892 174.763 176.094 -0.733 0.000 1.030 227 V CA -0.578 61.225 62.300 -0.829 0.000 0.881 227 V CB 0.732 31.520 31.823 -1.724 0.000 0.983 227 V HN 0.613 nan 8.190 nan 0.000 0.445 228 Y N 0.846 120.975 120.300 -0.286 0.000 2.524 228 Y HA 0.505 5.054 4.550 -0.000 0.000 0.344 228 Y C 0.783 176.626 175.900 -0.095 0.000 1.012 228 Y CA -1.014 56.995 58.100 -0.152 0.000 1.068 228 Y CB 1.641 40.034 38.460 -0.112 0.000 1.249 228 Y HN 0.507 nan 8.280 nan 0.000 0.468 229 T N 1.763 116.366 114.554 0.081 0.000 2.901 229 T HA 0.003 4.353 4.350 -0.000 0.000 0.301 229 T C 0.133 174.873 174.700 0.067 0.000 1.012 229 T CA -0.279 61.832 62.100 0.018 0.000 1.135 229 T CB -0.062 68.742 68.868 -0.106 0.000 0.936 229 T HN 0.401 nan 8.240 nan 0.000 0.539 230 N N 3.467 122.230 118.700 0.104 0.000 2.663 230 N HA 0.092 4.832 4.740 -0.000 0.000 0.250 230 N C 1.225 176.856 175.510 0.202 0.000 1.129 230 N CA -0.319 52.799 53.050 0.112 0.000 0.995 230 N CB -0.100 38.431 38.487 0.073 0.000 1.324 230 N HN 0.340 nan 8.380 nan 0.000 0.512 231 V N 2.889 122.893 119.914 0.151 0.000 2.277 231 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 231 V C 2.289 178.516 176.094 0.223 0.000 1.067 231 V CA 1.878 64.294 62.300 0.193 0.000 1.047 231 V CB -0.718 31.165 31.823 0.100 0.000 0.649 231 V HN 0.557 nan 8.190 nan 0.000 0.447 232 V N -0.018 119.980 119.914 0.140 0.000 2.546 232 V HA -0.237 3.883 4.120 -0.000 0.000 0.254 232 V C 2.444 178.593 176.094 0.091 0.000 1.076 232 V CA 2.127 64.495 62.300 0.114 0.000 1.087 232 V CB -0.459 31.420 31.823 0.093 0.000 0.674 232 V HN 0.614 nan 8.190 nan 0.000 0.470 233 E N -0.898 119.337 120.200 0.057 0.000 2.482 233 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 233 E C 0.939 177.347 176.600 -0.320 0.000 1.047 233 E CA 0.772 57.079 56.400 -0.155 0.000 0.869 233 E CB -0.029 29.465 29.700 -0.343 0.000 0.836 233 E HN 0.878 nan 8.360 nan 0.000 0.520 234 Y N -0.786 119.570 120.300 0.093 0.000 2.612 234 Y HA 0.032 4.582 4.550 0.000 0.000 0.250 234 Y C 1.885 177.927 175.900 0.237 0.000 1.175 234 Y CA -0.268 57.947 58.100 0.191 0.000 1.205 234 Y CB 0.055 38.618 38.460 0.171 0.000 1.201 234 Y HN -0.117 nan 8.280 nan 0.000 0.532 235 V N -2.509 117.550 119.914 0.241 0.000 2.332 235 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 235 V C 1.663 177.843 176.094 0.144 0.000 1.055 235 V CA 2.260 64.662 62.300 0.172 0.000 1.038 235 V CB -0.166 31.722 31.823 0.108 0.000 0.651 235 V HN 0.174 nan 8.190 nan 0.000 0.450 236 D N -0.766 119.721 120.400 0.144 0.000 2.144 236 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 236 D C 1.641 178.028 176.300 0.145 0.000 0.978 236 D CA 1.694 55.760 54.000 0.111 0.000 0.833 236 D CB -0.386 40.473 40.800 0.099 0.000 0.961 236 D HN 0.749 nan 8.370 nan 0.000 0.470 237 W N 1.694 123.041 121.300 0.078 0.000 2.355 237 W HA -0.101 4.559 4.660 -0.000 0.000 0.309 237 W C 2.061 178.591 176.519 0.019 0.000 1.206 237 W CA 1.146 58.542 57.345 0.085 0.000 1.284 237 W CB -0.392 29.221 29.460 0.255 0.000 1.145 237 W HN -0.138 nan 8.180 nan 0.000 0.502 238 I N 0.196 120.858 120.570 0.153 0.000 2.226 238 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 238 I C 2.381 178.319 176.117 -0.298 0.000 1.100 238 I CA 1.262 62.484 61.300 -0.130 0.000 1.374 238 I CB -0.950 37.087 38.000 0.061 0.000 1.057 238 I HN 0.080 nan 8.210 nan 0.000 0.413 239 L N 1.079 122.206 121.223 -0.159 0.000 2.017 239 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 239 L C 2.469 179.198 176.870 -0.235 0.000 1.073 239 L CA 1.961 56.697 54.840 -0.173 0.000 0.745 239 L CB -0.849 41.163 42.059 -0.079 0.000 0.894 239 L HN 0.266 nan 8.230 nan 0.000 0.432 240 E N -0.605 119.461 120.200 -0.224 0.000 2.033 240 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 240 E C 1.901 178.289 176.600 -0.353 0.000 1.011 240 E CA 1.514 57.770 56.400 -0.240 0.000 0.815 240 E CB 0.008 29.586 29.700 -0.203 0.000 0.755 240 E HN 0.339 nan 8.360 nan 0.000 0.451 241 K N -0.231 119.816 120.400 -0.589 0.000 2.283 241 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 241 K C 2.198 178.430 176.600 -0.614 0.000 1.048 241 K CA 1.578 57.483 56.287 -0.636 0.000 0.948 241 K CB -0.302 31.586 32.500 -1.019 0.000 0.742 241 K HN 0.403 nan 8.250 nan 0.000 0.458 242 T N -2.402 111.717 114.554 -0.726 0.000 3.057 242 T HA 0.023 4.373 4.350 -0.000 0.000 0.254 242 T C 1.023 175.519 174.700 -0.341 0.000 1.094 242 T CA -0.133 61.418 62.100 -0.915 0.000 1.088 242 T CB 0.149 68.294 68.868 -1.204 0.000 0.934 242 T HN 0.041 nan 8.240 nan 0.000 0.497 243 Q N 1.795 121.451 119.800 -0.239 0.000 2.324 243 Q HA 0.542 4.882 4.340 -0.000 0.000 0.257 243 Q C 0.404 176.379 176.000 -0.042 0.000 1.080 243 Q CA -0.625 55.116 55.803 -0.104 0.000 0.907 243 Q CB 0.433 29.112 28.738 -0.099 0.000 1.274 243 Q HN 0.594 nan 8.270 nan 0.000 0.434 244 A N 0.000 122.834 122.820 0.023 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.064 52.037 0.045 0.000 0.836 244 A CB 0.000 19.040 19.000 0.067 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486