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 1ryp_1_O DATA FIRST_RESID 10 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQTN INSLAVRGKD CTVVISQKKV DATA SEQUENCE PDKLLDPTTV SYIFCISRTI GMVVNGPIPD ARNAALRAKA EAAEFRYKYG DATA SEQUENCE YDMPCDVLAK RMANLSQIYT QRAYMRPLGV ILTFVSVDEE LGPSIYKTDP DATA SEQUENCE AGYYVGYKAT ATGPKQQEIT TNLENHFKKS KIDHINEESW EKVVEFAITH DATA SEQUENCE MIDALGTEFS KNDLEVGVAT KDKFFTLSAE NIEERLVAIA EQD 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.549 177.584 -0.058 0.000 1.274 10 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 10 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 11 G N -1.117 107.556 108.800 -0.211 0.000 2.744 11 G HA2 0.169 4.129 3.960 -0.000 0.000 0.211 11 G HA3 0.169 4.129 3.960 -0.000 0.000 0.211 11 G C 0.797 175.528 174.900 -0.282 0.000 1.143 11 G CA 1.035 45.989 45.100 -0.244 0.000 0.788 11 G HN 0.464 nan 8.290 nan 0.000 0.534 12 Y N 1.633 121.838 120.300 -0.159 0.000 2.553 12 Y HA 0.026 4.576 4.550 -0.000 0.000 0.303 12 Y C 2.011 177.814 175.900 -0.162 0.000 1.194 12 Y CA -0.247 57.668 58.100 -0.309 0.000 1.305 12 Y CB -0.015 38.341 38.460 -0.173 0.000 1.045 12 Y HN 0.377 nan 8.280 nan 0.000 0.514 13 D N -0.083 120.355 120.400 0.063 0.000 2.392 13 D HA -0.132 4.508 4.640 -0.000 0.000 0.228 13 D C 1.144 177.548 176.300 0.173 0.000 1.003 13 D CA 0.533 54.603 54.000 0.117 0.000 0.917 13 D CB -0.000 40.873 40.800 0.123 0.000 0.890 13 D HN 0.374 nan 8.370 nan 0.000 0.532 14 R N -0.971 119.620 120.500 0.153 0.000 2.437 14 R HA 0.193 4.533 4.340 -0.000 0.000 0.257 14 R C 1.226 177.772 176.300 0.411 0.000 0.927 14 R CA -0.093 56.170 56.100 0.272 0.000 1.078 14 R CB 0.264 30.678 30.300 0.189 0.000 1.161 14 R HN 0.426 nan 8.270 nan 0.000 0.529 15 H N 0.081 119.253 119.070 0.170 0.000 2.604 15 H HA 0.195 4.751 4.556 -0.000 0.000 0.273 15 H C 0.929 176.313 175.328 0.093 0.000 0.971 15 H CA 0.085 56.218 56.048 0.142 0.000 1.249 15 H CB 0.776 30.624 29.762 0.144 0.000 1.449 15 H HN 0.065 nan 8.280 nan 0.000 0.512 16 I N -1.042 119.653 120.570 0.209 0.000 2.957 16 I HA 0.319 4.489 4.170 -0.000 0.000 0.310 16 I C 0.316 176.469 176.117 0.061 0.000 1.063 16 I CA -1.141 60.226 61.300 0.112 0.000 1.033 16 I CB 2.112 40.167 38.000 0.091 0.000 1.230 16 I HN -0.186 nan 8.210 nan 0.000 0.447 17 T N 2.174 116.736 114.554 0.015 0.000 4.508 17 T HA 0.412 4.762 4.350 -0.000 0.000 0.232 17 T C 0.134 174.760 174.700 -0.124 0.000 1.027 17 T CA -0.384 61.684 62.100 -0.054 0.000 0.999 17 T CB -1.725 67.108 68.868 -0.059 0.000 1.402 17 T HN 0.538 nan 8.240 nan 0.000 1.003 18 I N -2.649 117.872 120.570 -0.082 0.000 2.750 18 I HA 0.765 4.935 4.170 -0.000 0.000 0.308 18 I C -0.455 175.611 176.117 -0.085 0.000 1.016 18 I CA -1.860 59.383 61.300 -0.097 0.000 1.098 18 I CB 1.162 39.182 38.000 0.034 0.000 1.279 18 I HN -0.064 nan 8.210 nan 0.000 0.454 19 F N 2.252 122.207 119.950 0.008 0.000 2.471 19 F HA 0.269 4.796 4.527 -0.000 0.000 0.353 19 F C 1.277 177.075 175.800 -0.005 0.000 1.113 19 F CA 0.119 58.107 58.000 -0.020 0.000 1.262 19 F CB 0.875 39.865 39.000 -0.017 0.000 1.146 19 F HN 0.639 nan 8.300 nan 0.000 0.578 20 S N 2.268 118.075 115.700 0.178 0.000 2.646 20 S HA 0.380 4.850 4.470 -0.000 0.000 0.276 20 S C -2.070 172.594 174.600 0.107 0.000 1.222 20 S CA -1.355 56.928 58.200 0.138 0.000 1.014 20 S CB 1.528 64.790 63.200 0.102 0.000 0.991 20 S HN 0.360 nan 8.310 nan 0.000 0.533 21 P HA -0.075 nan 4.420 nan 0.000 0.224 21 P C 0.120 177.432 177.300 0.020 0.000 1.142 21 P CA 1.140 64.269 63.100 0.048 0.000 0.778 21 P CB -0.054 31.676 31.700 0.050 0.000 0.764 22 E N -2.095 118.120 120.200 0.026 0.000 2.501 22 E HA 0.337 4.687 4.350 -0.000 0.000 0.201 22 E C 1.151 177.733 176.600 -0.030 0.000 1.016 22 E CA 0.295 56.694 56.400 -0.002 0.000 0.920 22 E CB -0.487 29.224 29.700 0.018 0.000 1.023 22 E HN 0.026 nan 8.360 nan 0.000 0.474 23 G N 1.546 110.333 108.800 -0.022 0.000 2.198 23 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 23 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 23 G C -0.075 174.883 174.900 0.097 0.000 1.042 23 G CA 0.085 45.178 45.100 -0.012 0.000 0.791 23 G HN 0.167 nan 8.290 nan 0.000 0.502 24 R N -1.230 119.266 120.500 -0.006 0.000 2.732 24 R HA 0.730 5.070 4.340 -0.000 0.000 0.278 24 R C 0.050 176.196 176.300 -0.257 0.000 0.976 24 R CA -0.927 55.059 56.100 -0.189 0.000 0.963 24 R CB 1.284 31.311 30.300 -0.455 0.000 1.150 24 R HN 0.155 nan 8.270 nan 0.000 0.478 25 L N 3.530 124.588 121.223 -0.275 0.000 2.335 25 L HA 0.270 4.610 4.340 -0.000 0.000 0.268 25 L C 0.139 176.828 176.870 -0.301 0.000 1.037 25 L CA -0.413 54.278 54.840 -0.249 0.000 0.895 25 L CB 0.621 42.571 42.059 -0.181 0.000 1.266 25 L HN 0.715 nan 8.230 nan 0.000 0.439 26 Y N 0.419 120.604 120.300 -0.192 0.000 2.165 26 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 26 Y C 2.458 177.954 175.900 -0.673 0.000 1.155 26 Y CA 1.267 59.075 58.100 -0.487 0.000 1.164 26 Y CB -0.062 38.104 38.460 -0.490 0.000 0.978 26 Y HN 0.564 nan 8.280 nan 0.000 0.513 27 Q N -0.359 119.333 119.800 -0.180 0.000 2.181 27 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 27 Q C 2.502 178.505 176.000 0.004 0.000 0.980 27 Q CA 1.410 57.177 55.803 -0.060 0.000 0.862 27 Q CB -0.714 28.043 28.738 0.032 0.000 0.905 27 Q HN 0.403 nan 8.270 nan 0.000 0.429 28 V N 0.950 120.866 119.914 0.003 0.000 2.453 28 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 28 V C 2.063 178.318 176.094 0.268 0.000 1.048 28 V CA 1.487 63.862 62.300 0.124 0.000 1.049 28 V CB -0.372 31.520 31.823 0.114 0.000 0.672 28 V HN 0.358 nan 8.190 nan 0.000 0.457 29 E N -0.576 119.688 120.200 0.107 0.000 2.072 29 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 29 E C 2.195 179.018 176.600 0.372 0.000 0.985 29 E CA 1.414 57.917 56.400 0.172 0.000 0.801 29 E CB -0.164 29.562 29.700 0.043 0.000 0.750 29 E HN 0.637 nan 8.360 nan 0.000 0.452 30 Y N 0.274 120.704 120.300 0.217 0.000 2.373 30 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 30 Y C 2.276 178.265 175.900 0.148 0.000 1.129 30 Y CA 0.394 58.593 58.100 0.165 0.000 1.226 30 Y CB -0.997 37.541 38.460 0.131 0.000 1.000 30 Y HN 0.026 nan 8.280 nan 0.000 0.549 31 A N -0.548 122.446 122.820 0.290 0.000 1.969 31 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 31 A C 2.001 179.659 177.584 0.124 0.000 1.169 31 A CA 1.060 53.187 52.037 0.150 0.000 0.635 31 A CB -1.223 17.820 19.000 0.070 0.000 0.810 31 A HN 0.347 nan 8.150 nan 0.000 0.445 32 F N -0.180 119.834 119.950 0.108 0.000 2.234 32 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 32 F C 2.237 178.086 175.800 0.081 0.000 1.087 32 F CA 1.664 59.715 58.000 0.085 0.000 1.340 32 F CB 0.056 39.101 39.000 0.075 0.000 1.031 32 F HN 0.034 nan 8.300 nan 0.000 0.500 33 K N 0.248 120.824 120.400 0.293 0.000 2.155 33 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 33 K C 2.134 178.802 176.600 0.113 0.000 1.052 33 K CA 0.990 57.385 56.287 0.180 0.000 0.948 33 K CB -0.731 31.859 32.500 0.151 0.000 0.728 33 K HN 0.141 nan 8.250 nan 0.000 0.448 34 A N 0.317 123.200 122.820 0.106 0.000 2.019 34 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 34 A C 2.061 179.667 177.584 0.037 0.000 1.164 34 A CA 2.163 54.236 52.037 0.060 0.000 0.644 34 A CB -1.194 17.840 19.000 0.056 0.000 0.805 34 A HN 0.499 nan 8.150 nan 0.000 0.449 35 T N -2.561 112.013 114.554 0.033 0.000 3.025 35 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 35 T C 1.175 175.878 174.700 0.004 0.000 1.126 35 T CA 1.480 63.583 62.100 0.005 0.000 1.105 35 T CB -0.407 68.452 68.868 -0.016 0.000 0.884 35 T HN 0.359 nan 8.240 nan 0.000 0.522 36 N N 0.649 119.363 118.700 0.024 0.000 2.236 36 N HA 0.110 4.850 4.740 -0.000 0.000 0.196 36 N C 1.627 177.136 175.510 -0.002 0.000 1.114 36 N CA 0.112 53.168 53.050 0.011 0.000 0.859 36 N CB -0.028 38.478 38.487 0.032 0.000 0.982 36 N HN 0.645 nan 8.380 nan 0.000 0.493 37 Q N 0.629 120.431 119.800 0.003 0.000 2.197 37 Q HA -0.137 4.203 4.340 -0.000 0.000 0.207 37 Q C 1.168 177.162 176.000 -0.009 0.000 0.984 37 Q CA 1.805 57.610 55.803 0.003 0.000 0.869 37 Q CB 0.042 28.789 28.738 0.015 0.000 0.906 37 Q HN 0.389 nan 8.270 nan 0.000 0.426 38 T N -2.618 111.913 114.554 -0.039 0.000 3.113 38 T HA -0.018 4.331 4.350 -0.000 0.000 0.256 38 T C 0.671 175.323 174.700 -0.079 0.000 1.131 38 T CA 0.500 62.556 62.100 -0.072 0.000 1.074 38 T CB -0.271 68.484 68.868 -0.189 0.000 0.944 38 T HN 0.589 nan 8.240 nan 0.000 0.516 39 N N 0.586 119.251 118.700 -0.058 0.000 2.735 39 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 39 N C -1.076 174.401 175.510 -0.054 0.000 1.083 39 N CA 0.008 53.035 53.050 -0.039 0.000 0.703 39 N CB -0.790 37.687 38.487 -0.017 0.000 1.005 39 N HN 0.373 nan 8.380 nan 0.000 0.550 40 I N 1.133 121.642 120.570 -0.101 0.000 2.474 40 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 40 I C 0.161 176.226 176.117 -0.085 0.000 1.005 40 I CA -0.483 60.746 61.300 -0.118 0.000 1.113 40 I CB 1.661 39.505 38.000 -0.261 0.000 1.289 40 I HN 0.082 nan 8.210 nan 0.000 0.436 41 N N 3.466 122.139 118.700 -0.046 0.000 2.319 41 N HA 0.591 5.331 4.740 -0.000 0.000 0.305 41 N C -0.716 174.774 175.510 -0.033 0.000 1.103 41 N CA -0.317 52.719 53.050 -0.024 0.000 0.815 41 N CB 2.660 41.158 38.487 0.018 0.000 1.288 41 N HN 0.681 nan 8.380 nan 0.000 0.493 42 S N 0.243 115.926 115.700 -0.028 0.000 2.588 42 S HA 0.805 5.275 4.470 -0.000 0.000 0.275 42 S C -0.992 173.601 174.600 -0.013 0.000 1.130 42 S CA -0.779 57.404 58.200 -0.027 0.000 0.855 42 S CB 1.713 64.893 63.200 -0.033 0.000 1.116 42 S HN 0.466 nan 8.310 nan 0.000 0.472 43 L N -1.304 119.918 121.223 -0.001 0.000 2.409 43 L HA 1.100 5.440 4.340 -0.000 0.000 0.255 43 L C -0.906 175.979 176.870 0.025 0.000 1.027 43 L CA -1.009 53.840 54.840 0.014 0.000 0.834 43 L CB 1.300 43.386 42.059 0.046 0.000 1.426 43 L HN 1.237 nan 8.230 nan 0.000 0.411 44 A N 1.029 123.870 122.820 0.034 0.000 2.488 44 A HA 0.896 5.216 4.320 -0.000 0.000 0.298 44 A C -0.947 176.685 177.584 0.080 0.000 1.044 44 A CA -0.073 51.995 52.037 0.051 0.000 0.693 44 A CB 1.655 20.675 19.000 0.032 0.000 1.272 44 A HN 1.887 nan 8.150 nan 0.000 0.402 45 V N -0.602 119.368 119.914 0.093 0.000 3.102 45 V HA 0.818 4.938 4.120 -0.000 0.000 0.312 45 V C -0.550 175.589 176.094 0.076 0.000 1.135 45 V CA -1.240 61.124 62.300 0.108 0.000 1.022 45 V CB 1.878 33.771 31.823 0.116 0.000 1.056 45 V HN 0.914 nan 8.190 nan 0.000 0.436 46 R N 0.867 121.407 120.500 0.066 0.000 2.514 46 R HA 0.728 5.068 4.340 -0.000 0.000 0.301 46 R C 0.342 176.689 176.300 0.078 0.000 0.962 46 R CA -0.124 56.015 56.100 0.065 0.000 0.882 46 R CB 2.144 32.475 30.300 0.051 0.000 1.143 46 R HN 1.125 nan 8.270 nan 0.000 0.452 47 G N 0.772 109.622 108.800 0.084 0.000 2.543 47 G HA2 0.056 4.016 3.960 -0.000 0.000 0.267 47 G HA3 0.056 4.016 3.960 -0.000 0.000 0.267 47 G C 0.309 175.278 174.900 0.115 0.000 1.406 47 G CA -0.388 44.774 45.100 0.102 0.000 1.048 47 G HN 0.532 nan 8.290 nan 0.000 0.548 48 K N -0.870 119.601 120.400 0.118 0.000 2.103 48 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 48 K C 0.352 176.949 176.600 -0.005 0.000 1.052 48 K CA 1.693 58.002 56.287 0.037 0.000 0.945 48 K CB 0.156 32.705 32.500 0.082 0.000 0.722 48 K HN 0.553 nan 8.250 nan 0.000 0.443 49 D N -0.927 119.505 120.400 0.054 0.000 2.865 49 D HA 0.109 4.749 4.640 -0.000 0.000 0.347 49 D C -0.486 175.870 176.300 0.093 0.000 1.498 49 D CA -0.679 53.357 54.000 0.060 0.000 0.787 49 D CB -0.628 40.211 40.800 0.066 0.000 1.190 49 D HN 0.211 nan 8.370 nan 0.000 0.445 50 C N -1.890 117.466 119.300 0.095 0.000 3.320 50 C HA 0.940 5.400 4.460 -0.000 0.000 0.335 50 C C -1.067 173.971 174.990 0.081 0.000 1.430 50 C CA -0.488 58.590 59.018 0.099 0.000 1.271 50 C CB 1.598 29.431 27.740 0.154 0.000 1.609 50 C HN 0.145 nan 8.230 nan 0.000 0.457 51 T N 1.359 115.952 114.554 0.065 0.000 2.991 51 T HA 0.624 4.974 4.350 -0.000 0.000 0.303 51 T C -0.913 173.817 174.700 0.050 0.000 1.015 51 T CA -0.303 61.840 62.100 0.072 0.000 1.007 51 T CB 1.486 70.409 68.868 0.092 0.000 1.034 51 T HN 0.874 nan 8.240 nan 0.000 0.446 52 V N 3.555 123.503 119.914 0.057 0.000 2.628 52 V HA 0.807 4.927 4.120 -0.000 0.000 0.306 52 V C -0.132 175.994 176.094 0.053 0.000 1.045 52 V CA -0.903 61.418 62.300 0.034 0.000 0.905 52 V CB 1.836 33.698 31.823 0.064 0.000 0.997 52 V HN 0.804 nan 8.190 nan 0.000 0.436 53 V N 2.605 122.544 119.914 0.042 0.000 2.588 53 V HA 0.787 4.907 4.120 -0.000 0.000 0.304 53 V C -0.941 175.162 176.094 0.016 0.000 1.042 53 V CA -0.632 61.695 62.300 0.045 0.000 0.877 53 V CB 1.596 33.461 31.823 0.069 0.000 0.996 53 V HN 0.600 nan 8.190 nan 0.000 0.425 54 I N 3.657 124.229 120.570 0.004 0.000 2.530 54 I HA 0.817 4.987 4.170 -0.000 0.000 0.297 54 I C 0.143 176.232 176.117 -0.047 0.000 1.011 54 I CA 0.144 61.424 61.300 -0.033 0.000 1.107 54 I CB 2.137 40.115 38.000 -0.037 0.000 1.285 54 I HN 0.933 nan 8.210 nan 0.000 0.436 55 S N 4.295 119.948 115.700 -0.079 0.000 2.546 55 S HA 0.494 4.964 4.470 -0.000 0.000 0.272 55 S C -1.067 173.458 174.600 -0.124 0.000 1.140 55 S CA -0.719 57.436 58.200 -0.075 0.000 0.920 55 S CB 0.984 64.165 63.200 -0.031 0.000 1.083 55 S HN 0.554 nan 8.310 nan 0.000 0.476 56 Q N 2.213 121.937 119.800 -0.127 0.000 2.394 56 Q HA 0.314 4.654 4.340 -0.000 0.000 0.248 56 Q C -0.511 175.445 176.000 -0.072 0.000 0.992 56 Q CA 0.069 55.788 55.803 -0.140 0.000 0.888 56 Q CB 0.712 29.426 28.738 -0.040 0.000 1.257 56 Q HN 0.494 nan 8.270 nan 0.000 0.462 57 K N 1.671 122.041 120.400 -0.049 0.000 2.463 57 K HA 0.311 4.631 4.320 -0.000 0.000 0.255 57 K C -1.402 175.214 176.600 0.026 0.000 0.942 57 K CA -0.487 55.803 56.287 0.005 0.000 0.814 57 K CB 0.903 33.401 32.500 -0.004 0.000 1.122 57 K HN 0.344 nan 8.250 nan 0.000 0.425 58 K N 3.562 123.988 120.400 0.043 0.000 2.572 58 K HA 0.279 4.599 4.320 -0.000 0.000 0.244 58 K C -1.215 175.415 176.600 0.051 0.000 0.965 58 K CA -0.766 55.548 56.287 0.045 0.000 0.943 58 K CB 2.013 34.535 32.500 0.037 0.000 1.154 58 K HN 0.237 nan 8.250 nan 0.000 0.447 59 V N 5.151 125.090 119.914 0.042 0.000 2.294 59 V HA 0.143 4.263 4.120 -0.000 0.000 0.272 59 V C -0.943 175.169 176.094 0.030 0.000 1.027 59 V CA -1.095 61.227 62.300 0.036 0.000 0.823 59 V CB 0.525 32.364 31.823 0.027 0.000 1.030 59 V HN 0.742 nan 8.190 nan 0.000 0.457 60 P HA 0.033 nan 4.420 nan 0.000 0.204 60 P C 0.317 177.628 177.300 0.019 0.000 1.215 60 P CA 0.158 63.272 63.100 0.024 0.000 0.908 60 P CB 0.121 31.836 31.700 0.025 0.000 0.738 61 D N 0.497 120.908 120.400 0.018 0.000 2.583 61 D HA -0.066 4.574 4.640 -0.000 0.000 0.232 61 D C 1.096 177.404 176.300 0.012 0.000 1.128 61 D CA 0.459 54.468 54.000 0.014 0.000 0.859 61 D CB 0.669 41.477 40.800 0.013 0.000 1.169 61 D HN 0.071 nan 8.370 nan 0.000 0.481 62 K N 2.984 123.390 120.400 0.010 0.000 2.366 62 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 62 K C 1.680 178.284 176.600 0.007 0.000 1.044 62 K CA 0.282 56.574 56.287 0.009 0.000 0.973 62 K CB 0.207 32.712 32.500 0.008 0.000 0.767 62 K HN 0.483 nan 8.250 nan 0.000 0.475 63 L N 1.170 122.397 121.223 0.006 0.000 2.551 63 L HA -0.000 4.340 4.340 -0.000 0.000 0.228 63 L C 0.815 177.687 176.870 0.003 0.000 1.153 63 L CA 0.225 55.068 54.840 0.004 0.000 0.851 63 L CB -0.195 41.867 42.059 0.004 0.000 0.959 63 L HN 0.124 nan 8.230 nan 0.000 0.451 64 L N -0.186 121.039 121.223 0.004 0.000 2.453 64 L HA 0.105 4.445 4.340 -0.000 0.000 0.261 64 L C 0.315 177.184 176.870 -0.001 0.000 1.179 64 L CA -0.235 54.606 54.840 0.002 0.000 0.813 64 L CB 0.482 42.543 42.059 0.005 0.000 1.110 64 L HN -0.101 nan 8.230 nan 0.000 0.466 65 D N 2.184 122.581 120.400 -0.005 0.000 2.428 65 D HA 0.192 4.832 4.640 -0.000 0.000 0.221 65 D C -1.710 174.584 176.300 -0.011 0.000 1.123 65 D CA -2.010 51.986 54.000 -0.007 0.000 0.869 65 D CB 1.497 42.291 40.800 -0.010 0.000 1.032 65 D HN 0.147 nan 8.370 nan 0.000 0.506 66 P HA -0.189 nan 4.420 nan 0.000 0.218 66 P C 1.246 178.535 177.300 -0.017 0.000 1.150 66 P CA 1.637 64.732 63.100 -0.007 0.000 0.841 66 P CB 0.077 31.776 31.700 -0.001 0.000 0.784 67 T N -4.828 109.715 114.554 -0.019 0.000 3.007 67 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 67 T C 1.549 176.223 174.700 -0.043 0.000 1.107 67 T CA 1.632 63.716 62.100 -0.026 0.000 1.118 67 T CB -1.358 67.498 68.868 -0.019 0.000 0.889 67 T HN 0.245 nan 8.240 nan 0.000 0.506 68 T N -0.902 113.625 114.554 -0.046 0.000 3.060 68 T HA 0.297 4.647 4.350 -0.000 0.000 0.249 68 T C 0.522 175.162 174.700 -0.100 0.000 1.079 68 T CA -0.386 61.675 62.100 -0.066 0.000 1.013 68 T CB -0.274 68.565 68.868 -0.049 0.000 0.975 68 T HN 0.198 nan 8.240 nan 0.000 0.518 69 V N 2.487 122.350 119.914 -0.086 0.000 2.322 69 V HA 0.589 4.709 4.120 -0.000 0.000 0.258 69 V C 0.060 176.073 176.094 -0.135 0.000 1.074 69 V CA -0.295 61.943 62.300 -0.104 0.000 0.909 69 V CB 0.110 31.918 31.823 -0.025 0.000 1.090 69 V HN 0.509 nan 8.190 nan 0.000 0.486 70 S N 3.504 119.034 115.700 -0.284 0.000 2.546 70 S HA 0.665 5.135 4.470 -0.000 0.000 0.274 70 S C -0.669 173.595 174.600 -0.560 0.000 1.121 70 S CA -0.387 57.631 58.200 -0.304 0.000 0.887 70 S CB 1.442 64.455 63.200 -0.312 0.000 1.094 70 S HN 0.531 nan 8.310 nan 0.000 0.474 71 Y N 2.144 122.275 120.300 -0.282 0.000 2.641 71 Y HA 0.520 5.070 4.550 -0.000 0.000 0.248 71 Y C -0.004 175.765 175.900 -0.218 0.000 1.170 71 Y CA -0.178 57.796 58.100 -0.211 0.000 1.201 71 Y CB 0.660 39.099 38.460 -0.035 0.000 1.232 71 Y HN 0.429 nan 8.280 nan 0.000 0.537 72 I N 0.849 121.264 120.570 -0.260 0.000 2.404 72 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 72 I C -1.144 174.820 176.117 -0.255 0.000 0.992 72 I CA -0.617 60.637 61.300 -0.076 0.000 1.149 72 I CB 1.279 39.299 38.000 0.034 0.000 1.315 72 I HN -0.137 nan 8.210 nan 0.000 0.446 73 F N 3.923 123.881 119.950 0.013 0.000 2.546 73 F HA 0.388 4.915 4.527 -0.000 0.000 0.320 73 F C -0.012 175.783 175.800 -0.008 0.000 1.076 73 F CA -0.778 57.225 58.000 0.006 0.000 0.928 73 F CB 1.475 40.454 39.000 -0.035 0.000 1.189 73 F HN 0.282 nan 8.300 nan 0.000 0.465 74 C N 4.693 124.146 119.300 0.255 0.000 2.256 74 C HA 0.296 4.756 4.460 -0.000 0.000 0.333 74 C C 1.786 176.842 174.990 0.110 0.000 1.183 74 C CA -0.548 58.591 59.018 0.201 0.000 1.692 74 C CB -1.113 26.791 27.740 0.274 0.000 2.274 74 C HN 0.642 nan 8.230 nan 0.000 0.509 75 I N 2.493 123.068 120.570 0.008 0.000 2.235 75 I HA 0.003 4.172 4.170 -0.000 0.000 0.241 75 I C 1.529 177.657 176.117 0.018 0.000 1.085 75 I CA 1.355 62.664 61.300 0.015 0.000 1.378 75 I CB -0.889 37.117 38.000 0.010 0.000 1.076 75 I HN 0.724 nan 8.210 nan 0.000 0.415 76 S N -0.745 114.964 115.700 0.014 0.000 2.720 76 S HA 0.444 4.914 4.470 -0.000 0.000 0.287 76 S C 0.623 175.266 174.600 0.072 0.000 1.168 76 S CA -0.706 57.512 58.200 0.030 0.000 0.832 76 S CB 2.361 65.560 63.200 -0.002 0.000 1.166 76 S HN 0.033 nan 8.310 nan 0.000 0.493 77 R N 0.786 121.331 120.500 0.074 0.000 2.139 77 R HA -0.083 4.257 4.340 -0.000 0.000 0.243 77 R C 1.963 178.341 176.300 0.129 0.000 1.145 77 R CA 2.907 59.068 56.100 0.101 0.000 0.976 77 R CB -1.324 29.022 30.300 0.076 0.000 0.866 77 R HN 0.902 nan 8.270 nan 0.000 0.449 78 T N -3.092 111.517 114.554 0.092 0.000 3.023 78 T HA 0.310 4.660 4.350 -0.000 0.000 0.249 78 T C 0.916 175.661 174.700 0.075 0.000 1.050 78 T CA -0.004 62.156 62.100 0.099 0.000 1.088 78 T CB 0.090 68.993 68.868 0.059 0.000 0.946 78 T HN 0.070 nan 8.240 nan 0.000 0.480 79 I N 1.975 122.538 120.570 -0.011 0.000 2.359 79 I HA 0.631 4.801 4.170 -0.000 0.000 0.294 79 I C 0.559 176.437 176.117 -0.399 0.000 0.987 79 I CA -1.103 60.126 61.300 -0.120 0.000 1.225 79 I CB 1.652 39.608 38.000 -0.075 0.000 1.366 79 I HN 0.254 nan 8.210 nan 0.000 0.466 80 G N 5.977 114.292 108.800 -0.808 0.000 2.453 80 G HA2 0.743 4.703 3.960 -0.000 0.000 0.323 80 G HA3 0.743 4.703 3.960 -0.000 0.000 0.323 80 G C -1.152 173.394 174.900 -0.591 0.000 1.198 80 G CA -0.645 43.518 45.100 -1.561 0.000 0.959 80 G HN 0.570 nan 8.290 nan 0.000 0.482 81 M N 2.395 121.771 119.600 -0.374 0.000 2.271 81 M HA 0.572 5.052 4.480 -0.000 0.000 0.285 81 M C -1.821 174.432 176.300 -0.078 0.000 1.059 81 M CA -0.870 54.262 55.300 -0.279 0.000 0.940 81 M CB 2.203 34.592 32.600 -0.352 0.000 1.636 81 M HN 0.497 nan 8.290 nan 0.000 0.460 82 V N 6.155 126.008 119.914 -0.101 0.000 2.459 82 V HA 0.734 4.854 4.120 -0.000 0.000 0.295 82 V C -1.310 174.788 176.094 0.008 0.000 1.029 82 V CA -0.327 61.991 62.300 0.030 0.000 0.874 82 V CB 1.979 33.816 31.823 0.025 0.000 0.985 82 V HN 0.741 nan 8.190 nan 0.000 0.438 83 V N 5.941 125.943 119.914 0.147 0.000 2.513 83 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 83 V C -0.267 175.882 176.094 0.092 0.000 1.035 83 V CA -0.712 61.658 62.300 0.117 0.000 0.889 83 V CB 1.890 33.848 31.823 0.224 0.000 0.988 83 V HN 0.968 nan 8.190 nan 0.000 0.440 84 N N 2.973 121.675 118.700 0.003 0.000 2.511 84 N HA 0.748 5.488 4.740 -0.000 0.000 0.249 84 N C 0.051 175.542 175.510 -0.031 0.000 0.971 84 N CA 0.208 53.222 53.050 -0.059 0.000 0.938 84 N CB 1.657 40.111 38.487 -0.054 0.000 1.131 84 N HN 1.143 nan 8.380 nan 0.000 0.505 85 G N 1.902 110.682 108.800 -0.033 0.000 2.352 85 G HA2 0.071 4.031 3.960 -0.000 0.000 0.302 85 G HA3 0.071 4.031 3.960 -0.000 0.000 0.302 85 G C -3.211 171.754 174.900 0.109 0.000 1.370 85 G CA -1.025 44.087 45.100 0.019 0.000 0.918 85 G HN 0.181 nan 8.290 nan 0.000 0.610 86 P HA 0.156 nan 4.420 nan 0.000 0.265 86 P C 1.075 178.505 177.300 0.217 0.000 1.187 86 P CA -0.295 62.895 63.100 0.149 0.000 0.766 86 P CB 0.700 32.447 31.700 0.078 0.000 0.820 87 I N 6.757 127.473 120.570 0.244 0.000 2.286 87 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 87 I C -0.874 175.289 176.117 0.076 0.000 1.115 87 I CA 1.466 62.852 61.300 0.142 0.000 1.392 87 I CB -1.290 36.694 38.000 -0.025 0.000 1.065 87 I HN 0.430 nan 8.210 nan 0.000 0.418 88 P HA -0.141 nan 4.420 nan 0.000 0.217 88 P C 0.938 178.240 177.300 0.003 0.000 1.150 88 P CA 1.612 64.724 63.100 0.019 0.000 0.832 88 P CB -0.091 31.616 31.700 0.011 0.000 0.787 89 D N -0.030 120.378 120.400 0.012 0.000 2.149 89 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 89 D C 2.201 178.487 176.300 -0.024 0.000 0.972 89 D CA 1.340 55.334 54.000 -0.010 0.000 0.835 89 D CB -0.794 40.004 40.800 -0.003 0.000 0.966 89 D HN 0.082 nan 8.370 nan 0.000 0.476 90 A N 0.704 123.533 122.820 0.015 0.000 1.902 90 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 90 A C 2.138 179.586 177.584 -0.228 0.000 1.181 90 A CA 1.196 53.217 52.037 -0.027 0.000 0.623 90 A CB -0.365 18.747 19.000 0.187 0.000 0.818 90 A HN 0.098 nan 8.150 nan 0.000 0.443 91 R N -0.845 119.585 120.500 -0.116 0.000 2.148 91 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 91 R C 2.113 178.313 176.300 -0.165 0.000 1.088 91 R CA 1.261 57.258 56.100 -0.172 0.000 0.985 91 R CB -0.356 29.947 30.300 0.006 0.000 0.880 91 R HN 0.796 nan 8.270 nan 0.000 0.451 92 N N 0.642 119.277 118.700 -0.108 0.000 2.106 92 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 92 N C 1.747 177.199 175.510 -0.097 0.000 1.029 92 N CA 1.305 54.306 53.050 -0.082 0.000 0.848 92 N CB -0.015 38.435 38.487 -0.061 0.000 1.007 92 N HN 0.166 nan 8.380 nan 0.000 0.423 93 A N 0.502 123.251 122.820 -0.118 0.000 1.902 93 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 93 A C 2.366 179.851 177.584 -0.166 0.000 1.181 93 A CA 1.650 53.626 52.037 -0.101 0.000 0.623 93 A CB -1.231 17.715 19.000 -0.091 0.000 0.818 93 A HN 0.502 nan 8.150 nan 0.000 0.443 94 A N -0.357 122.250 122.820 -0.355 0.000 1.883 94 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 94 A C 2.142 179.602 177.584 -0.206 0.000 1.186 94 A CA 1.829 53.597 52.037 -0.448 0.000 0.624 94 A CB -0.734 17.667 19.000 -0.999 0.000 0.822 94 A HN 0.670 nan 8.150 nan 0.000 0.444 95 L N -0.378 120.752 121.223 -0.156 0.000 2.012 95 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 95 L C 2.443 179.281 176.870 -0.052 0.000 1.073 95 L CA 2.592 57.386 54.840 -0.076 0.000 0.748 95 L CB -0.637 41.389 42.059 -0.056 0.000 0.891 95 L HN 0.416 nan 8.230 nan 0.000 0.431 96 R N -0.072 120.399 120.500 -0.049 0.000 2.081 96 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 96 R C 2.127 178.410 176.300 -0.028 0.000 1.131 96 R CA 1.653 57.737 56.100 -0.026 0.000 0.960 96 R CB -0.875 29.421 30.300 -0.008 0.000 0.856 96 R HN 0.481 nan 8.270 nan 0.000 0.436 97 A N 0.455 123.257 122.820 -0.029 0.000 1.930 97 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 97 A C 1.950 179.515 177.584 -0.032 0.000 1.175 97 A CA 1.580 53.604 52.037 -0.021 0.000 0.627 97 A CB -0.350 18.692 19.000 0.070 0.000 0.815 97 A HN 0.375 nan 8.150 nan 0.000 0.443 98 K N -0.334 120.050 120.400 -0.027 0.000 2.057 98 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 98 K C 2.279 178.870 176.600 -0.015 0.000 1.050 98 K CA 1.047 57.324 56.287 -0.017 0.000 0.935 98 K CB -0.269 32.226 32.500 -0.009 0.000 0.715 98 K HN 0.428 nan 8.250 nan 0.000 0.439 99 A N 1.571 124.381 122.820 -0.018 0.000 1.930 99 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 99 A C 1.898 179.480 177.584 -0.003 0.000 1.175 99 A CA 1.270 53.299 52.037 -0.013 0.000 0.627 99 A CB -0.187 18.805 19.000 -0.014 0.000 0.815 99 A HN 0.157 nan 8.150 nan 0.000 0.443 100 E N 0.011 120.204 120.200 -0.012 0.000 2.072 100 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 100 E C 2.328 178.937 176.600 0.015 0.000 0.985 100 E CA 1.168 57.568 56.400 -0.001 0.000 0.801 100 E CB -0.491 29.181 29.700 -0.046 0.000 0.750 100 E HN 0.571 nan 8.360 nan 0.000 0.452 101 A N 1.444 124.244 122.820 -0.032 0.000 1.930 101 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 101 A C 2.373 179.982 177.584 0.041 0.000 1.175 101 A CA 1.780 53.790 52.037 -0.045 0.000 0.627 101 A CB -0.375 18.577 19.000 -0.081 0.000 0.815 101 A HN 0.257 nan 8.150 nan 0.000 0.443 102 A N -0.379 122.463 122.820 0.038 0.000 1.872 102 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 102 A C 2.025 179.660 177.584 0.085 0.000 1.187 102 A CA 1.589 53.655 52.037 0.049 0.000 0.614 102 A CB -0.560 18.448 19.000 0.013 0.000 0.826 102 A HN 0.621 nan 8.150 nan 0.000 0.442 103 E N -1.136 119.110 120.200 0.076 0.000 2.058 103 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 103 E C 1.779 178.467 176.600 0.147 0.000 0.997 103 E CA 1.516 57.974 56.400 0.096 0.000 0.801 103 E CB -0.291 29.451 29.700 0.069 0.000 0.746 103 E HN 0.560 nan 8.360 nan 0.000 0.450 104 F N 1.567 121.530 119.950 0.022 0.000 2.095 104 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 104 F C 2.514 178.316 175.800 0.004 0.000 1.104 104 F CA 2.088 60.124 58.000 0.060 0.000 1.232 104 F CB -0.250 38.741 39.000 -0.015 0.000 0.987 104 F HN -0.043 nan 8.300 nan 0.000 0.475 105 R N -0.345 120.312 120.500 0.261 0.000 2.091 105 R HA -0.255 4.085 4.340 -0.000 0.000 0.238 105 R C 2.160 178.492 176.300 0.053 0.000 1.136 105 R CA 2.150 58.333 56.100 0.138 0.000 0.959 105 R CB -1.638 28.741 30.300 0.133 0.000 0.856 105 R HN 0.519 nan 8.270 nan 0.000 0.437 106 Y N 0.966 121.221 120.300 -0.075 0.000 2.145 106 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 106 Y C 1.565 177.338 175.900 -0.212 0.000 1.145 106 Y CA 2.099 60.132 58.100 -0.112 0.000 1.148 106 Y CB -0.070 38.333 38.460 -0.096 0.000 0.981 106 Y HN 0.053 nan 8.280 nan 0.000 0.507 107 K N -1.329 118.813 120.400 -0.430 0.000 2.103 107 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 107 K C 1.264 177.306 176.600 -0.931 0.000 1.052 107 K CA 1.672 57.465 56.287 -0.822 0.000 0.945 107 K CB -0.247 31.658 32.500 -0.991 0.000 0.722 107 K HN 0.364 nan 8.250 nan 0.000 0.443 108 Y N -0.730 119.335 120.300 -0.393 0.000 2.467 108 Y HA 0.251 4.801 4.550 -0.000 0.000 0.250 108 Y C 1.377 177.240 175.900 -0.063 0.000 1.155 108 Y CA 0.037 57.940 58.100 -0.329 0.000 1.249 108 Y CB 0.741 38.800 38.460 -0.669 0.000 1.146 108 Y HN 0.218 nan 8.280 nan 0.000 0.524 109 G N 0.151 108.952 108.800 0.001 0.000 2.184 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 109 G C -0.203 174.856 174.900 0.266 0.000 0.975 109 G CA 0.691 45.856 45.100 0.108 0.000 0.642 109 G HN 0.513 nan 8.290 nan 0.000 0.536 110 Y N -1.281 119.090 120.300 0.118 0.000 2.625 110 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 110 Y C -0.615 175.457 175.900 0.287 0.000 1.123 110 Y CA -2.418 55.783 58.100 0.167 0.000 1.046 110 Y CB 0.520 39.067 38.460 0.146 0.000 1.299 110 Y HN -0.019 nan 8.280 nan 0.000 0.464 111 D N 2.940 123.433 120.400 0.154 0.000 2.425 111 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 111 D C -0.141 176.049 176.300 -0.182 0.000 1.147 111 D CA 0.278 54.294 54.000 0.027 0.000 0.879 111 D CB 1.094 41.926 40.800 0.053 0.000 1.179 111 D HN 0.815 nan 8.370 nan 0.000 0.456 112 M N 3.469 122.829 119.600 -0.401 0.000 2.252 112 M HA 0.133 4.613 4.480 -0.000 0.000 0.348 112 M C -2.385 173.577 176.300 -0.564 0.000 1.334 112 M CA -0.701 53.970 55.300 -1.047 0.000 1.071 112 M CB 0.672 32.585 32.600 -1.145 0.000 1.763 112 M HN -0.011 nan 8.290 nan 0.000 0.452 113 P HA 0.085 nan 4.420 nan 0.000 0.274 113 P C 0.178 177.257 177.300 -0.369 0.000 1.231 113 P CA -0.566 62.352 63.100 -0.302 0.000 0.790 113 P CB 0.785 32.351 31.700 -0.224 0.000 0.951 114 C N 2.717 121.858 119.300 -0.264 0.000 2.398 114 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 114 C C 2.169 176.898 174.990 -0.436 0.000 1.222 114 C CA 1.966 60.832 59.018 -0.253 0.000 1.746 114 C CB -1.629 26.087 27.740 -0.039 0.000 2.039 114 C HN 0.695 nan 8.230 nan 0.000 0.470 115 D N 0.660 120.684 120.400 -0.626 0.000 2.178 115 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 115 D C 2.097 178.012 176.300 -0.640 0.000 0.974 115 D CA 1.561 54.971 54.000 -0.984 0.000 0.841 115 D CB -0.665 39.299 40.800 -1.393 0.000 0.953 115 D HN 0.482 nan 8.370 nan 0.000 0.478 116 V N 0.843 120.440 119.914 -0.528 0.000 2.488 116 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 116 V C 2.527 178.303 176.094 -0.530 0.000 1.046 116 V CA 0.843 62.861 62.300 -0.470 0.000 1.053 116 V CB -0.498 31.064 31.823 -0.436 0.000 0.679 116 V HN 0.132 nan 8.190 nan 0.000 0.458 117 L N 1.213 122.074 121.223 -0.603 0.000 2.046 117 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 117 L C 2.427 178.813 176.870 -0.807 0.000 1.077 117 L CA 2.318 56.764 54.840 -0.657 0.000 0.747 117 L CB -1.000 40.634 42.059 -0.709 0.000 0.896 117 L HN 0.203 nan 8.230 nan 0.000 0.432 118 A N -0.192 122.095 122.820 -0.888 0.000 1.858 118 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 118 A C 2.470 179.605 177.584 -0.748 0.000 1.190 118 A CA 2.116 53.709 52.037 -0.739 0.000 0.617 118 A CB -0.751 18.051 19.000 -0.329 0.000 0.827 118 A HN 0.527 nan 8.150 nan 0.000 0.443 119 K N -0.638 119.163 120.400 -1.000 0.000 2.063 119 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 119 K C 2.275 178.561 176.600 -0.524 0.000 1.048 119 K CA 1.905 57.562 56.287 -1.050 0.000 0.928 119 K CB -0.171 31.884 32.500 -0.741 0.000 0.713 119 K HN 0.301 nan 8.250 nan 0.000 0.442 120 R N 0.351 120.603 120.500 -0.415 0.000 2.081 120 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 120 R C 2.159 178.321 176.300 -0.230 0.000 1.131 120 R CA 1.791 57.731 56.100 -0.268 0.000 0.960 120 R CB -0.278 29.883 30.300 -0.232 0.000 0.856 120 R HN 0.233 nan 8.270 nan 0.000 0.436 121 M N -0.029 119.416 119.600 -0.257 0.000 2.175 121 M HA 0.039 4.519 4.480 -0.000 0.000 0.264 121 M C 2.228 178.457 176.300 -0.117 0.000 1.063 121 M CA 1.716 56.932 55.300 -0.141 0.000 1.119 121 M CB -1.184 31.387 32.600 -0.048 0.000 1.377 121 M HN 0.348 nan 8.290 nan 0.000 0.415 122 A N 0.627 123.357 122.820 -0.150 0.000 1.898 122 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 122 A C 2.031 179.554 177.584 -0.101 0.000 1.181 122 A CA 1.891 53.884 52.037 -0.073 0.000 0.620 122 A CB -1.084 17.892 19.000 -0.040 0.000 0.819 122 A HN 0.618 nan 8.150 nan 0.000 0.442 123 N N -0.484 118.130 118.700 -0.142 0.000 2.120 123 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 123 N C 1.472 176.865 175.510 -0.194 0.000 1.024 123 N CA 1.071 54.044 53.050 -0.129 0.000 0.852 123 N CB -0.178 38.239 38.487 -0.116 0.000 1.003 123 N HN 0.249 nan 8.380 nan 0.000 0.424 124 L N 0.976 122.056 121.223 -0.238 0.000 2.017 124 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 124 L C 2.340 178.727 176.870 -0.806 0.000 1.073 124 L CA 1.505 56.108 54.840 -0.395 0.000 0.745 124 L CB -1.052 40.855 42.059 -0.252 0.000 0.894 124 L HN 0.048 nan 8.230 nan 0.000 0.432 125 S N -1.089 114.293 115.700 -0.530 0.000 2.370 125 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 125 S C 1.880 176.275 174.600 -0.343 0.000 1.033 125 S CA 1.047 58.971 58.200 -0.460 0.000 1.011 125 S CB -0.244 62.887 63.200 -0.115 0.000 0.852 125 S HN 0.474 nan 8.310 nan 0.000 0.457 126 Q N 1.148 120.819 119.800 -0.214 0.000 2.112 126 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 126 Q C 2.023 177.938 176.000 -0.141 0.000 0.987 126 Q CA 1.515 57.251 55.803 -0.111 0.000 0.858 126 Q CB -0.489 28.212 28.738 -0.060 0.000 0.905 126 Q HN 0.583 nan 8.270 nan 0.000 0.420 127 I N 0.192 120.616 120.570 -0.243 0.000 2.264 127 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 127 I C 1.899 177.980 176.117 -0.059 0.000 1.111 127 I CA 1.116 62.320 61.300 -0.160 0.000 1.382 127 I CB -0.478 37.419 38.000 -0.173 0.000 1.060 127 I HN 0.170 nan 8.210 nan 0.000 0.418 128 Y N 0.390 120.646 120.300 -0.073 0.000 2.352 128 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 128 Y C 2.822 178.674 175.900 -0.080 0.000 1.136 128 Y CA 0.693 58.729 58.100 -0.107 0.000 1.227 128 Y CB -1.812 36.587 38.460 -0.101 0.000 0.991 128 Y HN 0.107 nan 8.280 nan 0.000 0.545 129 T N -0.491 114.095 114.554 0.053 0.000 2.904 129 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 129 T C 1.881 176.550 174.700 -0.051 0.000 1.059 129 T CA 1.585 63.684 62.100 -0.001 0.000 1.137 129 T CB -0.003 68.858 68.868 -0.011 0.000 0.879 129 T HN 0.424 nan 8.240 nan 0.000 0.467 130 Q N -0.181 119.600 119.800 -0.032 0.000 2.394 130 Q HA 0.149 4.489 4.340 -0.000 0.000 0.218 130 Q C 0.365 176.367 176.000 0.004 0.000 0.907 130 Q CA 0.063 55.842 55.803 -0.040 0.000 0.919 130 Q CB 0.536 29.262 28.738 -0.019 0.000 1.051 130 Q HN 0.272 nan 8.270 nan 0.000 0.538 131 R N 0.053 120.581 120.500 0.048 0.000 2.297 131 R HA 0.384 4.724 4.340 -0.000 0.000 0.308 131 R C 0.387 176.743 176.300 0.094 0.000 1.029 131 R CA 0.314 56.484 56.100 0.116 0.000 0.929 131 R CB 1.302 31.729 30.300 0.212 0.000 1.046 131 R HN 0.166 nan 8.270 nan 0.000 0.461 132 A N 3.168 126.064 122.820 0.126 0.000 2.067 132 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 132 A C 1.694 179.354 177.584 0.127 0.000 1.158 132 A CA 1.069 53.166 52.037 0.100 0.000 0.661 132 A CB -0.479 18.575 19.000 0.090 0.000 0.801 132 A HN 0.891 nan 8.150 nan 0.000 0.452 133 Y N -1.954 118.354 120.300 0.014 0.000 2.395 133 Y HA 0.304 4.854 4.550 -0.000 0.000 0.293 133 Y C 0.745 176.635 175.900 -0.016 0.000 1.123 133 Y CA -0.214 57.886 58.100 0.000 0.000 1.227 133 Y CB -0.249 38.211 38.460 -0.000 0.000 1.012 133 Y HN 0.076 nan 8.280 nan 0.000 0.552 134 M N 3.415 122.671 119.600 -0.573 0.000 2.144 134 M HA 0.270 4.750 4.480 -0.000 0.000 0.356 134 M C -0.018 176.109 176.300 -0.288 0.000 1.217 134 M CA -0.482 54.472 55.300 -0.577 0.000 1.087 134 M CB 1.265 33.498 32.600 -0.612 0.000 1.609 134 M HN 0.426 nan 8.290 nan 0.000 0.467 135 R N 3.496 123.825 120.500 -0.286 0.000 2.500 135 R HA 0.705 5.045 4.340 -0.000 0.000 0.277 135 R C -2.758 173.436 176.300 -0.177 0.000 1.026 135 R CA -1.372 54.633 56.100 -0.158 0.000 1.058 135 R CB -0.071 30.163 30.300 -0.111 0.000 1.078 135 R HN 0.260 nan 8.270 nan 0.000 0.509 136 P HA 0.070 nan 4.420 nan 0.000 0.272 136 P C -0.834 176.466 177.300 0.000 0.000 1.230 136 P CA -0.310 62.835 63.100 0.075 0.000 0.788 136 P CB 0.577 32.327 31.700 0.083 0.000 0.949 137 L N 1.333 122.584 121.223 0.046 0.000 2.312 137 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 137 L C 1.410 178.272 176.870 -0.013 0.000 1.070 137 L CA -0.355 54.482 54.840 -0.005 0.000 0.805 137 L CB 0.793 42.864 42.059 0.020 0.000 1.174 137 L HN 0.499 nan 8.230 nan 0.000 0.434 138 G N 3.597 112.387 108.800 -0.017 0.000 3.316 138 G HA2 0.413 4.373 3.960 -0.000 0.000 0.255 138 G HA3 0.413 4.373 3.960 -0.000 0.000 0.255 138 G C -0.208 174.667 174.900 -0.041 0.000 0.880 138 G CA -0.029 45.055 45.100 -0.027 0.000 1.956 138 G HN 0.406 nan 8.290 nan 0.000 0.634 139 V N -1.625 118.246 119.914 -0.072 0.000 3.188 139 V HA 0.699 4.819 4.120 -0.000 0.000 0.305 139 V C -0.704 175.333 176.094 -0.096 0.000 1.232 139 V CA -1.553 60.712 62.300 -0.059 0.000 1.043 139 V CB 2.109 33.920 31.823 -0.020 0.000 1.068 139 V HN 0.123 nan 8.190 nan 0.000 0.439 140 I N 2.449 122.977 120.570 -0.070 0.000 2.465 140 I HA 0.537 4.707 4.170 -0.000 0.000 0.291 140 I C -1.058 175.022 176.117 -0.062 0.000 1.014 140 I CA -0.637 60.630 61.300 -0.056 0.000 1.093 140 I CB 2.010 39.990 38.000 -0.034 0.000 1.267 140 I HN 0.491 nan 8.210 nan 0.000 0.431 141 L N 5.597 126.776 121.223 -0.073 0.000 2.325 141 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 141 L C -0.370 176.319 176.870 -0.301 0.000 1.004 141 L CA -0.443 54.234 54.840 -0.271 0.000 0.823 141 L CB 1.653 43.503 42.059 -0.348 0.000 1.236 141 L HN 0.496 nan 8.230 nan 0.000 0.415 142 T N 3.067 117.417 114.554 -0.340 0.000 2.770 142 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 142 T C -0.460 174.059 174.700 -0.302 0.000 0.997 142 T CA -0.225 61.774 62.100 -0.168 0.000 0.949 142 T CB 0.222 69.043 68.868 -0.078 0.000 0.941 142 T HN 0.091 nan 8.240 nan 0.000 0.457 143 F N 2.929 122.916 119.950 0.062 0.000 2.421 143 F HA 0.649 5.176 4.527 -0.000 0.000 0.337 143 F C 0.485 176.312 175.800 0.046 0.000 1.105 143 F CA -0.887 57.118 58.000 0.009 0.000 1.049 143 F CB 1.376 40.380 39.000 0.007 0.000 1.139 143 F HN 0.320 nan 8.300 nan 0.000 0.479 144 V N -0.157 119.836 119.914 0.131 0.000 3.007 144 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 144 V C -0.679 175.463 176.094 0.078 0.000 1.120 144 V CA -0.690 61.683 62.300 0.121 0.000 0.980 144 V CB 1.497 33.380 31.823 0.100 0.000 1.033 144 V HN 0.989 nan 8.190 nan 0.000 0.429 145 S N 1.015 116.784 115.700 0.116 0.000 2.663 145 S HA 0.614 5.084 4.470 -0.000 0.000 0.264 145 S C -1.447 173.216 174.600 0.105 0.000 1.112 145 S CA -0.291 57.973 58.200 0.107 0.000 0.823 145 S CB 1.323 64.561 63.200 0.062 0.000 1.111 145 S HN 1.706 nan 8.310 nan 0.000 0.476 146 V N 1.966 121.936 119.914 0.093 0.000 2.250 146 V HA 0.406 4.526 4.120 -0.000 0.000 0.268 146 V C -0.154 175.979 176.094 0.065 0.000 1.043 146 V CA -0.353 61.994 62.300 0.078 0.000 0.814 146 V CB 0.073 31.943 31.823 0.078 0.000 1.072 146 V HN 0.933 nan 8.190 nan 0.000 0.451 147 D N 2.420 122.855 120.400 0.058 0.000 2.449 147 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 147 D C 1.535 177.860 176.300 0.041 0.000 1.149 147 D CA 0.331 54.355 54.000 0.041 0.000 0.878 147 D CB 1.020 41.838 40.800 0.030 0.000 1.198 147 D HN 0.755 nan 8.370 nan 0.000 0.446 148 E N 1.742 121.968 120.200 0.044 0.000 2.274 148 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 148 E C 0.851 177.467 176.600 0.026 0.000 0.996 148 E CA 0.966 57.390 56.400 0.041 0.000 0.840 148 E CB 0.054 29.785 29.700 0.052 0.000 0.772 148 E HN 0.595 nan 8.360 nan 0.000 0.491 149 E N 0.384 120.597 120.200 0.022 0.000 2.244 149 E HA 0.129 4.479 4.350 -0.000 0.000 0.196 149 E C 2.084 178.691 176.600 0.012 0.000 0.939 149 E CA 0.113 56.519 56.400 0.010 0.000 0.884 149 E CB 0.320 30.022 29.700 0.002 0.000 0.850 149 E HN 0.242 nan 8.360 nan 0.000 0.481 150 L N 0.013 121.249 121.223 0.021 0.000 2.354 150 L HA 0.202 4.542 4.340 -0.000 0.000 0.212 150 L C 1.178 178.067 176.870 0.032 0.000 1.091 150 L CA 0.486 55.346 54.840 0.032 0.000 0.828 150 L CB -0.054 42.038 42.059 0.056 0.000 0.973 150 L HN 0.195 nan 8.230 nan 0.000 0.461 151 G N -0.054 108.765 108.800 0.032 0.000 2.627 151 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 151 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 151 G C -2.755 172.173 174.900 0.046 0.000 1.331 151 G CA -1.108 44.007 45.100 0.024 0.000 0.891 151 G HN -0.043 nan 8.290 nan 0.000 0.539 152 P HA 0.388 nan 4.420 nan 0.000 0.264 152 P C -0.304 177.047 177.300 0.084 0.000 1.183 152 P CA 0.639 63.775 63.100 0.060 0.000 0.763 152 P CB 0.899 32.624 31.700 0.042 0.000 0.807 153 S N 2.208 117.983 115.700 0.124 0.000 2.546 153 S HA 0.668 5.138 4.470 -0.000 0.000 0.274 153 S C -0.704 174.013 174.600 0.195 0.000 1.121 153 S CA -0.473 57.845 58.200 0.196 0.000 0.887 153 S CB 0.930 64.326 63.200 0.327 0.000 1.094 153 S HN 0.225 nan 8.310 nan 0.000 0.474 154 I N 2.712 123.348 120.570 0.111 0.000 2.512 154 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 154 I C -1.817 174.264 176.117 -0.060 0.000 1.069 154 I CA -0.519 60.850 61.300 0.115 0.000 1.056 154 I CB 1.634 39.688 38.000 0.089 0.000 1.229 154 I HN 0.553 nan 8.210 nan 0.000 0.429 155 Y N 4.754 125.219 120.300 0.275 0.000 2.386 155 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 155 Y C -0.340 175.809 175.900 0.416 0.000 1.002 155 Y CA -0.803 57.492 58.100 0.325 0.000 1.068 155 Y CB 2.374 40.981 38.460 0.246 0.000 1.203 155 Y HN 0.388 nan 8.280 nan 0.000 0.443 156 K N 1.984 122.701 120.400 0.528 0.000 2.378 156 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 156 K C -0.833 176.034 176.600 0.446 0.000 0.931 156 K CA -0.558 55.987 56.287 0.429 0.000 0.794 156 K CB 1.475 34.169 32.500 0.324 0.000 1.181 156 K HN 0.747 nan 8.250 nan 0.000 0.425 157 T N -0.156 114.613 114.554 0.359 0.000 2.932 157 T HA 0.598 4.948 4.350 -0.000 0.000 0.289 157 T C -0.662 174.165 174.700 0.212 0.000 1.039 157 T CA -0.706 61.590 62.100 0.326 0.000 1.024 157 T CB 1.524 70.566 68.868 0.291 0.000 1.090 157 T HN 0.664 nan 8.240 nan 0.000 0.496 158 D N -0.174 120.342 120.400 0.193 0.000 2.636 158 D HA 0.494 5.134 4.640 -0.000 0.000 0.275 158 D C -2.469 173.774 176.300 -0.095 0.000 1.130 158 D CA -2.169 51.826 54.000 -0.009 0.000 1.031 158 D CB 0.492 41.330 40.800 0.062 0.000 1.451 158 D HN 0.236 nan 8.370 nan 0.000 0.505 159 P HA 0.046 nan 4.420 nan 0.000 0.225 159 P C 0.858 178.173 177.300 0.024 0.000 1.148 159 P CA 1.577 64.555 63.100 -0.203 0.000 0.779 159 P CB 0.065 31.540 31.700 -0.375 0.000 0.780 160 A N -0.842 122.086 122.820 0.181 0.000 2.123 160 A HA 0.386 4.706 4.320 -0.000 0.000 0.214 160 A C 1.718 179.414 177.584 0.187 0.000 1.152 160 A CA 0.981 53.179 52.037 0.269 0.000 0.728 160 A CB -1.110 18.128 19.000 0.398 0.000 0.814 160 A HN 0.243 nan 8.150 nan 0.000 0.464 161 G N -2.541 106.362 108.800 0.171 0.000 2.131 161 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.223 161 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.223 161 G C -0.023 175.021 174.900 0.240 0.000 0.990 161 G CA 0.221 45.403 45.100 0.136 0.000 0.671 161 G HN 0.871 nan 8.290 nan 0.000 0.521 162 Y N 0.883 121.287 120.300 0.174 0.000 2.335 162 Y HA 0.665 5.215 4.550 -0.000 0.000 0.323 162 Y C 0.071 176.137 175.900 0.276 0.000 1.224 162 Y CA -0.702 57.512 58.100 0.189 0.000 1.241 162 Y CB 0.821 39.384 38.460 0.171 0.000 1.235 162 Y HN 0.791 nan 8.280 nan 0.000 0.492 163 Y N 3.488 123.489 120.300 -0.499 0.000 2.592 163 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 163 Y C -2.264 173.346 175.900 -0.483 0.000 1.136 163 Y CA -1.356 56.601 58.100 -0.238 0.000 1.042 163 Y CB 0.906 39.348 38.460 -0.030 0.000 1.325 163 Y HN 0.729 nan 8.280 nan 0.000 0.457 164 V N 1.200 120.868 119.914 -0.408 0.000 3.278 164 V HA 0.850 4.970 4.120 -0.000 0.000 0.288 164 V C -0.692 175.095 176.094 -0.513 0.000 1.514 164 V CA -0.156 61.778 62.300 -0.609 0.000 1.051 164 V CB 2.087 33.513 31.823 -0.660 0.000 1.163 164 V HN 1.527 nan 8.190 nan 0.000 0.458 165 G N 1.582 109.964 108.800 -0.697 0.000 2.389 165 G HA2 0.658 4.618 3.960 -0.000 0.000 0.317 165 G HA3 0.658 4.618 3.960 -0.000 0.000 0.317 165 G C -1.815 172.589 174.900 -0.826 0.000 1.137 165 G CA -0.240 44.196 45.100 -1.106 0.000 0.870 165 G HN 0.629 nan 8.290 nan 0.000 0.496 166 Y N -0.340 119.733 120.300 -0.379 0.000 2.536 166 Y HA 0.365 4.915 4.550 -0.000 0.000 0.347 166 Y C 1.378 177.172 175.900 -0.177 0.000 1.000 166 Y CA -0.929 57.055 58.100 -0.194 0.000 1.051 166 Y CB 2.775 41.170 38.460 -0.108 0.000 1.259 166 Y HN 0.512 nan 8.280 nan 0.000 0.468 167 K N 1.495 121.900 120.400 0.007 0.000 2.116 167 K HA 0.354 4.674 4.320 -0.000 0.000 0.203 167 K C 0.000 176.527 176.600 -0.122 0.000 1.052 167 K CA 1.106 57.304 56.287 -0.148 0.000 0.952 167 K CB 0.237 32.553 32.500 -0.307 0.000 0.729 167 K HN 0.616 nan 8.250 nan 0.000 0.446 168 A N 0.017 122.846 122.820 0.016 0.000 2.597 168 A HA 0.529 4.849 4.320 -0.000 0.000 0.292 168 A C -1.066 176.544 177.584 0.044 0.000 1.057 168 A CA -0.593 51.496 52.037 0.087 0.000 0.674 168 A CB 1.890 21.050 19.000 0.267 0.000 1.278 168 A HN -0.053 nan 8.150 nan 0.000 0.416 169 T N -1.024 113.502 114.554 -0.046 0.000 2.769 169 T HA 0.851 5.201 4.350 -0.000 0.000 0.306 169 T C -1.367 173.261 174.700 -0.119 0.000 1.400 169 T CA 0.419 62.378 62.100 -0.235 0.000 1.007 169 T CB 1.539 69.986 68.868 -0.701 0.000 1.392 169 T HN 2.443 nan 8.240 nan 0.000 0.500 170 A N 1.252 123.993 122.820 -0.131 0.000 2.572 170 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 170 A C -0.894 176.652 177.584 -0.064 0.000 1.072 170 A CA -0.602 51.401 52.037 -0.056 0.000 0.691 170 A CB 1.968 20.965 19.000 -0.004 0.000 1.291 170 A HN 0.849 nan 8.150 nan 0.000 0.404 171 T N -0.229 114.304 114.554 -0.036 0.000 2.932 171 T HA 0.823 5.173 4.350 -0.000 0.000 0.318 171 T C -0.073 174.619 174.700 -0.013 0.000 1.265 171 T CA 0.180 62.267 62.100 -0.022 0.000 1.036 171 T CB 1.712 70.561 68.868 -0.032 0.000 1.209 171 T HN 2.547 nan 8.240 nan 0.000 0.484 172 G N 2.351 111.152 108.800 0.001 0.000 2.347 172 G HA2 0.163 4.123 3.960 -0.000 0.000 0.341 172 G HA3 0.163 4.123 3.960 -0.000 0.000 0.341 172 G C -2.725 172.182 174.900 0.012 0.000 1.287 172 G CA -0.677 44.420 45.100 -0.005 0.000 0.984 172 G HN 0.500 nan 8.290 nan 0.000 0.526 173 P HA 0.040 nan 4.420 nan 0.000 0.216 173 P C 1.116 178.427 177.300 0.018 0.000 1.150 173 P CA 1.403 64.512 63.100 0.015 0.000 0.837 173 P CB 0.079 31.784 31.700 0.008 0.000 0.786 174 K N -0.339 120.071 120.400 0.017 0.000 2.675 174 K HA 0.077 4.397 4.320 -0.000 0.000 0.213 174 K C 1.597 178.211 176.600 0.023 0.000 1.074 174 K CA -0.189 56.110 56.287 0.020 0.000 1.172 174 K CB -0.017 32.496 32.500 0.021 0.000 0.927 174 K HN 0.049 nan 8.250 nan 0.000 0.471 175 Q N 1.325 121.138 119.800 0.022 0.000 2.077 175 Q HA -0.290 4.050 4.340 -0.000 0.000 0.206 175 Q C 1.770 177.786 176.000 0.026 0.000 0.989 175 Q CA 1.945 57.761 55.803 0.021 0.000 0.853 175 Q CB 0.229 28.981 28.738 0.023 0.000 0.907 175 Q HN 0.329 nan 8.270 nan 0.000 0.418 176 Q N 0.528 120.343 119.800 0.026 0.000 2.096 176 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 176 Q C 1.716 177.735 176.000 0.032 0.000 0.982 176 Q CA 2.188 58.008 55.803 0.028 0.000 0.850 176 Q CB -0.037 28.715 28.738 0.023 0.000 0.901 176 Q HN 0.430 nan 8.270 nan 0.000 0.422 177 E N -0.360 119.857 120.200 0.027 0.000 2.047 177 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 177 E C 1.904 178.527 176.600 0.038 0.000 0.987 177 E CA 1.419 57.835 56.400 0.027 0.000 0.799 177 E CB -0.177 29.533 29.700 0.017 0.000 0.752 177 E HN 0.419 nan 8.360 nan 0.000 0.449 178 I N 0.575 121.171 120.570 0.043 0.000 2.142 178 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 178 I C 2.171 178.330 176.117 0.071 0.000 1.078 178 I CA 1.362 62.697 61.300 0.057 0.000 1.343 178 I CB -0.627 37.405 38.000 0.053 0.000 1.046 178 I HN 0.119 nan 8.210 nan 0.000 0.405 179 T N 0.375 114.966 114.554 0.062 0.000 2.720 179 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 179 T C 1.963 176.720 174.700 0.095 0.000 1.037 179 T CA 2.297 64.444 62.100 0.078 0.000 1.144 179 T CB -0.622 68.282 68.868 0.059 0.000 0.864 179 T HN 0.594 nan 8.240 nan 0.000 0.444 180 T N 1.197 115.796 114.554 0.074 0.000 2.788 180 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 180 T C 1.898 176.649 174.700 0.084 0.000 1.044 180 T CA 1.262 63.407 62.100 0.074 0.000 1.139 180 T CB -0.517 68.382 68.868 0.051 0.000 0.867 180 T HN 0.339 nan 8.240 nan 0.000 0.454 181 N N 1.496 120.245 118.700 0.082 0.000 2.084 181 N HA -0.073 4.667 4.740 -0.000 0.000 0.190 181 N C 2.013 177.607 175.510 0.140 0.000 1.030 181 N CA 1.477 54.586 53.050 0.098 0.000 0.849 181 N CB -0.311 38.228 38.487 0.087 0.000 1.012 181 N HN 0.458 nan 8.380 nan 0.000 0.423 182 L N 1.073 122.378 121.223 0.136 0.000 2.017 182 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 182 L C 2.400 179.382 176.870 0.187 0.000 1.073 182 L CA 1.165 56.081 54.840 0.127 0.000 0.745 182 L CB -0.514 41.671 42.059 0.211 0.000 0.894 182 L HN 0.193 nan 8.230 nan 0.000 0.432 183 E N 0.378 120.710 120.200 0.220 0.000 2.085 183 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 183 E C 1.903 178.611 176.600 0.180 0.000 0.994 183 E CA 1.647 58.190 56.400 0.237 0.000 0.801 183 E CB -0.274 29.523 29.700 0.161 0.000 0.743 183 E HN 0.574 nan 8.360 nan 0.000 0.453 184 N N -0.174 118.601 118.700 0.125 0.000 2.120 184 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 184 N C 1.984 177.536 175.510 0.070 0.000 1.024 184 N CA 0.890 53.993 53.050 0.089 0.000 0.852 184 N CB -0.155 38.376 38.487 0.074 0.000 1.003 184 N HN 0.211 nan 8.380 nan 0.000 0.424 185 H N 0.302 119.350 119.070 -0.036 0.000 2.353 185 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 185 H C 1.378 176.597 175.328 -0.182 0.000 1.090 185 H CA 1.498 57.471 56.048 -0.125 0.000 1.327 185 H CB -0.127 29.485 29.762 -0.249 0.000 1.383 185 H HN 0.198 nan 8.280 nan 0.000 0.508 186 F N 1.195 121.267 119.950 0.204 0.000 2.325 186 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 186 F C 2.648 178.453 175.800 0.009 0.000 1.090 186 F CA 0.757 58.818 58.000 0.101 0.000 1.392 186 F CB -0.161 38.911 39.000 0.120 0.000 1.053 186 F HN 0.097 nan 8.300 nan 0.000 0.521 187 K N 0.099 120.589 120.400 0.150 0.000 2.155 187 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 187 K C 2.130 178.741 176.600 0.019 0.000 1.052 187 K CA 0.811 57.148 56.287 0.083 0.000 0.948 187 K CB -0.073 32.471 32.500 0.073 0.000 0.728 187 K HN 0.112 nan 8.250 nan 0.000 0.448 188 K N 0.803 121.181 120.400 -0.038 0.000 2.103 188 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 188 K C 2.034 178.568 176.600 -0.110 0.000 1.052 188 K CA 1.694 57.931 56.287 -0.082 0.000 0.945 188 K CB 0.131 32.558 32.500 -0.121 0.000 0.722 188 K HN 0.126 nan 8.250 nan 0.000 0.443 189 S N -0.212 115.386 115.700 -0.172 0.000 2.478 189 S HA 0.074 4.544 4.470 -0.000 0.000 0.222 189 S C 0.562 175.146 174.600 -0.026 0.000 1.008 189 S CA 0.444 58.567 58.200 -0.129 0.000 0.928 189 S CB 0.120 63.188 63.200 -0.221 0.000 0.781 189 S HN 0.333 nan 8.310 nan 0.000 0.518 190 K N 0.300 120.713 120.400 0.022 0.000 3.512 190 K HA -0.142 4.178 4.320 -0.000 0.000 0.309 190 K C 0.002 176.626 176.600 0.041 0.000 1.350 190 K CA 1.190 57.499 56.287 0.037 0.000 0.960 190 K CB -2.084 30.426 32.500 0.017 0.000 1.290 190 K HN 0.811 nan 8.250 nan 0.000 0.454 191 I N -2.277 118.324 120.570 0.052 0.000 3.067 191 I HA 0.384 4.554 4.170 -0.000 0.000 0.312 191 I C 0.546 176.648 176.117 -0.026 0.000 1.073 191 I CA -0.836 60.462 61.300 -0.003 0.000 1.016 191 I CB 1.502 39.415 38.000 -0.146 0.000 1.227 191 I HN -0.055 nan 8.210 nan 0.000 0.456 192 D N 1.004 121.383 120.400 -0.034 0.000 2.460 192 D HA 0.143 4.783 4.640 -0.000 0.000 0.229 192 D C -0.258 175.965 176.300 -0.129 0.000 1.170 192 D CA 0.101 54.000 54.000 -0.168 0.000 0.827 192 D CB -0.643 40.109 40.800 -0.080 0.000 0.973 192 D HN 0.908 nan 8.370 nan 0.000 0.496 193 H N -3.103 115.904 119.070 -0.104 0.000 3.024 193 H HA 0.385 4.941 4.556 -0.000 0.000 0.324 193 H C -1.066 174.328 175.328 0.110 0.000 1.347 193 H CA -1.153 54.888 56.048 -0.012 0.000 1.182 193 H CB 0.172 29.918 29.762 -0.027 0.000 1.889 193 H HN -0.252 nan 8.280 nan 0.000 0.528 194 I N 1.844 122.417 120.570 0.004 0.000 2.505 194 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 194 I C 0.862 176.962 176.117 -0.029 0.000 1.104 194 I CA 0.363 61.546 61.300 -0.195 0.000 1.387 194 I CB -0.063 37.695 38.000 -0.404 0.000 1.404 194 I HN 0.844 nan 8.210 nan 0.000 0.528 195 N N 4.849 123.516 118.700 -0.056 0.000 2.926 195 N HA -0.012 4.728 4.740 -0.000 0.000 0.284 195 N C -0.068 175.481 175.510 0.064 0.000 1.303 195 N CA 0.010 53.084 53.050 0.040 0.000 1.062 195 N CB 0.246 38.737 38.487 0.007 0.000 1.389 195 N HN 0.537 nan 8.380 nan 0.000 0.538 196 E N -0.437 119.801 120.200 0.063 0.000 2.212 196 E HA 0.145 4.495 4.350 -0.000 0.000 0.268 196 E C 0.038 176.680 176.600 0.070 0.000 0.902 196 E CA -0.543 55.891 56.400 0.057 0.000 0.779 196 E CB 1.308 31.035 29.700 0.045 0.000 1.172 196 E HN 0.168 nan 8.360 nan 0.000 0.409 197 E N 0.157 120.390 120.200 0.056 0.000 2.158 197 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 197 E C -0.037 176.599 176.600 0.059 0.000 0.982 197 E CA 0.459 56.894 56.400 0.058 0.000 0.823 197 E CB 0.129 29.854 29.700 0.042 0.000 0.766 197 E HN 0.354 nan 8.360 nan 0.000 0.468 198 S N 1.139 116.850 115.700 0.018 0.000 2.508 198 S HA 0.126 4.596 4.470 -0.000 0.000 0.284 198 S C 0.850 175.450 174.600 0.001 0.000 1.192 198 S CA -1.013 57.160 58.200 -0.046 0.000 1.070 198 S CB 0.476 63.570 63.200 -0.177 0.000 1.004 198 S HN 0.461 nan 8.310 nan 0.000 0.493 199 W N 2.127 123.468 121.300 0.067 0.000 2.421 199 W HA -0.105 4.555 4.660 -0.000 0.000 0.270 199 W C 0.511 177.065 176.519 0.057 0.000 1.233 199 W CA 1.075 58.457 57.345 0.061 0.000 1.226 199 W CB -0.992 28.515 29.460 0.078 0.000 1.121 199 W HN 0.664 nan 8.180 nan 0.000 0.579 200 E N 1.359 121.272 120.200 -0.479 0.000 2.051 200 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 200 E C 2.249 178.795 176.600 -0.090 0.000 0.991 200 E CA 1.931 58.065 56.400 -0.444 0.000 0.799 200 E CB -0.225 29.075 29.700 -0.667 0.000 0.748 200 E HN -0.025 nan 8.360 nan 0.000 0.449 201 K N 0.228 120.592 120.400 -0.061 0.000 2.097 201 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 201 K C 2.169 178.836 176.600 0.111 0.000 1.050 201 K CA 0.692 56.997 56.287 0.030 0.000 0.938 201 K CB -0.441 32.074 32.500 0.026 0.000 0.718 201 K HN 0.090 nan 8.250 nan 0.000 0.442 202 V N 1.211 121.195 119.914 0.117 0.000 2.343 202 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 202 V C 2.517 178.725 176.094 0.191 0.000 1.051 202 V CA 1.314 63.694 62.300 0.135 0.000 1.036 202 V CB -0.462 31.437 31.823 0.128 0.000 0.654 202 V HN -0.047 nan 8.190 nan 0.000 0.451 203 V N -0.099 119.936 119.914 0.201 0.000 2.332 203 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 203 V C 2.418 178.608 176.094 0.161 0.000 1.055 203 V CA 2.223 64.637 62.300 0.189 0.000 1.038 203 V CB -0.696 31.271 31.823 0.241 0.000 0.651 203 V HN 0.604 nan 8.190 nan 0.000 0.450 204 E N -0.591 119.694 120.200 0.143 0.000 2.058 204 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 204 E C 2.018 178.712 176.600 0.157 0.000 0.997 204 E CA 1.778 58.251 56.400 0.121 0.000 0.801 204 E CB -0.299 29.454 29.700 0.087 0.000 0.746 204 E HN 0.606 nan 8.360 nan 0.000 0.450 205 F N 1.504 121.478 119.950 0.040 0.000 2.065 205 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 205 F C 2.169 177.996 175.800 0.045 0.000 1.112 205 F CA 1.664 59.682 58.000 0.029 0.000 1.212 205 F CB -0.559 38.391 39.000 -0.083 0.000 0.975 205 F HN -0.020 nan 8.300 nan 0.000 0.476 206 A N 0.984 124.015 122.820 0.352 0.000 1.873 206 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 206 A C 2.331 179.981 177.584 0.109 0.000 1.193 206 A CA 2.413 54.586 52.037 0.227 0.000 0.629 206 A CB -1.398 17.713 19.000 0.184 0.000 0.826 206 A HN 0.537 nan 8.150 nan 0.000 0.447 207 I N -0.867 119.760 120.570 0.095 0.000 2.226 207 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 207 I C 2.646 178.823 176.117 0.101 0.000 1.100 207 I CA 1.718 63.072 61.300 0.091 0.000 1.374 207 I CB -0.860 37.188 38.000 0.081 0.000 1.057 207 I HN 0.271 nan 8.210 nan 0.000 0.413 208 T N -0.456 114.121 114.554 0.037 0.000 2.635 208 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 208 T C 1.821 176.453 174.700 -0.113 0.000 1.040 208 T CA 1.539 63.614 62.100 -0.043 0.000 1.156 208 T CB -0.498 68.316 68.868 -0.091 0.000 0.863 208 T HN 0.424 nan 8.240 nan 0.000 0.430 209 H N -0.136 118.766 119.070 -0.280 0.000 2.491 209 H HA 0.097 4.653 4.556 -0.000 0.000 0.290 209 H C 2.261 177.539 175.328 -0.083 0.000 1.050 209 H CA 1.050 56.945 56.048 -0.255 0.000 1.309 209 H CB -0.108 29.397 29.762 -0.429 0.000 1.392 209 H HN 0.328 nan 8.280 nan 0.000 0.554 210 M N 0.429 120.094 119.600 0.107 0.000 2.288 210 M HA -0.065 4.415 4.480 -0.000 0.000 0.266 210 M C 1.904 178.301 176.300 0.163 0.000 1.072 210 M CA 1.026 56.422 55.300 0.160 0.000 1.132 210 M CB 0.141 32.868 32.600 0.212 0.000 1.386 210 M HN 0.100 nan 8.290 nan 0.000 0.432 211 I N 0.526 121.179 120.570 0.138 0.000 2.113 211 I HA -0.322 3.848 4.170 -0.000 0.000 0.238 211 I C 1.736 177.795 176.117 -0.097 0.000 1.070 211 I CA 1.457 62.736 61.300 -0.036 0.000 1.332 211 I CB -0.683 37.291 38.000 -0.043 0.000 1.044 211 I HN 0.256 nan 8.210 nan 0.000 0.402 212 D N 0.996 121.326 120.400 -0.117 0.000 2.149 212 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 212 D C 2.111 178.351 176.300 -0.100 0.000 1.001 212 D CA 1.770 55.681 54.000 -0.150 0.000 0.849 212 D CB -0.150 40.490 40.800 -0.266 0.000 0.939 212 D HN 0.401 nan 8.370 nan 0.000 0.449 213 A N -0.150 122.634 122.820 -0.060 0.000 1.930 213 A HA 0.030 4.349 4.320 -0.000 0.000 0.215 213 A C 2.146 179.718 177.584 -0.019 0.000 1.176 213 A CA 0.535 52.558 52.037 -0.023 0.000 0.632 213 A CB -0.341 18.669 19.000 0.016 0.000 0.819 213 A HN 0.217 nan 8.150 nan 0.000 0.445 214 L N -0.895 120.317 121.223 -0.018 0.000 2.558 214 L HA 0.169 4.509 4.340 -0.000 0.000 0.225 214 L C 1.551 178.374 176.870 -0.079 0.000 1.128 214 L CA 0.509 55.332 54.840 -0.028 0.000 0.868 214 L CB -0.534 41.527 42.059 0.004 0.000 1.006 214 L HN 0.562 nan 8.230 nan 0.000 0.454 215 G N 1.498 110.238 108.800 -0.101 0.000 2.273 215 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.280 215 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.280 215 G C 0.096 174.898 174.900 -0.164 0.000 1.047 215 G CA 0.639 45.669 45.100 -0.116 0.000 0.869 215 G HN 0.348 nan 8.290 nan 0.000 0.502 216 T N -0.873 113.522 114.554 -0.265 0.000 2.900 216 T HA 0.582 4.932 4.350 -0.000 0.000 0.295 216 T C -0.470 173.883 174.700 -0.578 0.000 1.044 216 T CA -0.627 61.241 62.100 -0.386 0.000 0.995 216 T CB 2.476 71.084 68.868 -0.433 0.000 1.072 216 T HN 0.297 nan 8.240 nan 0.000 0.473 217 E N 0.782 120.713 120.200 -0.448 0.000 2.231 217 E HA 0.611 4.961 4.350 -0.000 0.000 0.277 217 E C -1.441 174.915 176.600 -0.407 0.000 0.999 217 E CA -0.430 55.758 56.400 -0.354 0.000 0.827 217 E CB 0.551 30.154 29.700 -0.163 0.000 1.101 217 E HN 0.364 nan 8.360 nan 0.000 0.393 218 F N 1.224 121.167 119.950 -0.011 0.000 2.538 218 F HA 0.495 5.022 4.527 -0.000 0.000 0.325 218 F C 0.518 176.317 175.800 -0.001 0.000 1.066 218 F CA -0.725 57.273 58.000 -0.005 0.000 0.946 218 F CB 1.821 40.820 39.000 -0.002 0.000 1.199 218 F HN 0.459 nan 8.300 nan 0.000 0.473 219 S N 0.795 116.632 115.700 0.229 0.000 2.766 219 S HA 0.398 4.867 4.470 -0.000 0.000 0.307 219 S C 0.824 175.482 174.600 0.096 0.000 1.121 219 S CA -0.565 57.708 58.200 0.121 0.000 0.980 219 S CB 1.623 64.872 63.200 0.081 0.000 1.159 219 S HN 0.759 nan 8.310 nan 0.000 0.546 220 K N 0.565 121.000 120.400 0.059 0.000 2.147 220 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 220 K C 0.548 177.161 176.600 0.021 0.000 1.049 220 K CA 1.503 57.811 56.287 0.035 0.000 0.936 220 K CB -0.619 31.899 32.500 0.030 0.000 0.722 220 K HN 0.471 nan 8.250 nan 0.000 0.446 221 N N 1.062 119.779 118.700 0.029 0.000 2.314 221 N HA -0.010 4.730 4.740 -0.000 0.000 0.200 221 N C -0.127 175.397 175.510 0.023 0.000 1.135 221 N CA 0.468 53.530 53.050 0.021 0.000 0.835 221 N CB 0.605 39.106 38.487 0.024 0.000 0.989 221 N HN 0.307 nan 8.380 nan 0.000 0.478 222 D N -0.229 120.188 120.400 0.029 0.000 2.407 222 D HA 0.204 4.844 4.640 -0.000 0.000 0.208 222 D C 0.498 176.733 176.300 -0.109 0.000 1.083 222 D CA 0.151 54.173 54.000 0.037 0.000 0.844 222 D CB 1.394 42.312 40.800 0.197 0.000 0.967 222 D HN 0.161 nan 8.370 nan 0.000 0.506 223 L N 0.199 121.329 121.223 -0.154 0.000 2.286 223 L HA 0.520 4.860 4.340 -0.000 0.000 0.265 223 L C -0.366 176.430 176.870 -0.123 0.000 1.012 223 L CA -0.817 53.879 54.840 -0.240 0.000 0.818 223 L CB 2.591 44.472 42.059 -0.298 0.000 1.337 223 L HN -0.239 nan 8.230 nan 0.000 0.438 224 E N 0.560 120.689 120.200 -0.118 0.000 2.278 224 E HA 0.598 4.948 4.350 -0.000 0.000 0.272 224 E C -2.029 174.529 176.600 -0.070 0.000 0.890 224 E CA -0.488 55.871 56.400 -0.069 0.000 0.770 224 E CB 2.349 32.023 29.700 -0.043 0.000 1.212 224 E HN 0.257 nan 8.360 nan 0.000 0.415 225 V N 2.536 122.412 119.914 -0.063 0.000 2.789 225 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 225 V C 0.078 176.088 176.094 -0.139 0.000 1.073 225 V CA -0.432 61.824 62.300 -0.073 0.000 0.921 225 V CB 2.065 33.859 31.823 -0.048 0.000 1.009 225 V HN 0.750 nan 8.190 nan 0.000 0.426 226 G N 1.894 110.596 108.800 -0.164 0.000 2.617 226 G HA2 0.692 4.652 3.960 -0.000 0.000 0.306 226 G HA3 0.692 4.652 3.960 -0.000 0.000 0.306 226 G C -1.632 172.968 174.900 -0.500 0.000 1.360 226 G CA -0.545 44.335 45.100 -0.367 0.000 0.983 226 G HN 0.575 nan 8.290 nan 0.000 0.496 227 V N 0.566 119.820 119.914 -1.100 0.000 2.735 227 V HA 0.840 4.960 4.120 -0.000 0.000 0.310 227 V C 0.136 175.677 176.094 -0.921 0.000 1.061 227 V CA -0.831 60.884 62.300 -0.974 0.000 0.913 227 V CB 1.726 32.660 31.823 -1.481 0.000 1.005 227 V HN 1.190 nan 8.190 nan 0.000 0.428 228 A N 2.833 125.489 122.820 -0.275 0.000 2.331 228 A HA 0.955 5.275 4.320 -0.000 0.000 0.320 228 A C -0.057 177.529 177.584 0.003 0.000 1.138 228 A CA -0.299 51.752 52.037 0.022 0.000 0.790 228 A CB 1.505 20.650 19.000 0.241 0.000 1.206 228 A HN 1.015 nan 8.150 nan 0.000 0.470 229 T N -0.926 113.672 114.554 0.073 0.000 2.838 229 T HA 0.597 4.947 4.350 -0.000 0.000 0.292 229 T C -0.234 174.532 174.700 0.109 0.000 1.113 229 T CA -0.989 61.172 62.100 0.102 0.000 1.008 229 T CB 1.007 69.957 68.868 0.136 0.000 1.259 229 T HN 0.744 nan 8.240 nan 0.000 0.520 230 K N 0.953 121.411 120.400 0.096 0.000 2.453 230 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 230 K C -0.250 176.399 176.600 0.082 0.000 1.045 230 K CA 0.645 56.981 56.287 0.082 0.000 1.059 230 K CB -0.621 31.921 32.500 0.070 0.000 0.901 230 K HN 0.653 nan 8.250 nan 0.000 0.475 231 D N 1.477 121.926 120.400 0.082 0.000 3.028 231 D HA -0.178 4.462 4.640 -0.000 0.000 0.207 231 D C -0.756 175.599 176.300 0.092 0.000 1.100 231 D CA 1.323 55.370 54.000 0.078 0.000 0.995 231 D CB -0.702 40.135 40.800 0.061 0.000 1.108 231 D HN 0.731 nan 8.370 nan 0.000 0.421 232 K N -0.743 119.732 120.400 0.125 0.000 2.598 232 K HA 0.435 4.755 4.320 -0.000 0.000 0.271 232 K C -1.911 174.842 176.600 0.255 0.000 0.947 232 K CA -0.677 55.711 56.287 0.168 0.000 0.854 232 K CB 1.715 34.285 32.500 0.117 0.000 1.401 232 K HN -0.070 nan 8.250 nan 0.000 0.415 233 F N 4.774 124.805 119.950 0.134 0.000 2.547 233 F HA 0.689 5.216 4.527 -0.000 0.000 0.316 233 F C -1.706 174.178 175.800 0.140 0.000 1.121 233 F CA -0.601 57.430 58.000 0.051 0.000 0.911 233 F CB 0.981 39.981 39.000 0.000 0.000 1.179 233 F HN 0.436 nan 8.300 nan 0.000 0.443 234 F N 1.783 121.110 119.950 -1.038 0.000 2.631 234 F HA 0.738 5.265 4.527 -0.000 0.000 0.308 234 F C -0.893 174.408 175.800 -0.831 0.000 1.097 234 F CA -1.067 56.496 58.000 -0.728 0.000 0.952 234 F CB 0.957 39.699 39.000 -0.429 0.000 1.307 234 F HN 0.533 nan 8.300 nan 0.000 0.450 235 T N 0.622 114.976 114.554 -0.333 0.000 2.907 235 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 235 T C -0.367 174.280 174.700 -0.089 0.000 1.004 235 T CA -0.801 61.141 62.100 -0.264 0.000 1.063 235 T CB 1.263 70.066 68.868 -0.109 0.000 0.992 235 T HN 0.769 nan 8.240 nan 0.000 0.483 236 L N 2.747 123.920 121.223 -0.083 0.000 2.375 236 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 236 L C 1.218 178.104 176.870 0.026 0.000 1.107 236 L CA -0.940 53.918 54.840 0.030 0.000 0.806 236 L CB 1.297 43.395 42.059 0.065 0.000 1.146 236 L HN 0.987 nan 8.230 nan 0.000 0.447 237 S N 1.091 116.822 115.700 0.052 0.000 2.645 237 S HA 0.393 4.863 4.470 -0.000 0.000 0.266 237 S C 1.029 175.649 174.600 0.032 0.000 1.258 237 S CA -0.178 58.041 58.200 0.032 0.000 0.990 237 S CB 1.583 64.805 63.200 0.035 0.000 0.967 237 S HN 0.697 nan 8.310 nan 0.000 0.556 238 A N 1.164 123.996 122.820 0.020 0.000 1.873 238 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 238 A C 2.140 179.743 177.584 0.031 0.000 1.193 238 A CA 1.662 53.711 52.037 0.020 0.000 0.629 238 A CB -1.153 17.855 19.000 0.014 0.000 0.826 238 A HN 0.881 nan 8.150 nan 0.000 0.447 239 E N 0.278 120.498 120.200 0.032 0.000 2.160 239 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 239 E C 1.691 178.321 176.600 0.050 0.000 0.991 239 E CA 1.562 57.983 56.400 0.036 0.000 0.810 239 E CB -0.636 29.083 29.700 0.031 0.000 0.742 239 E HN 0.828 nan 8.360 nan 0.000 0.466 240 N N 0.396 119.138 118.700 0.071 0.000 2.216 240 N HA -0.021 4.719 4.740 -0.000 0.000 0.183 240 N C 2.052 177.621 175.510 0.099 0.000 1.017 240 N CA 0.591 53.706 53.050 0.108 0.000 0.861 240 N CB -0.038 38.554 38.487 0.175 0.000 0.986 240 N HN 0.086 nan 8.380 nan 0.000 0.428 241 I N 0.902 121.518 120.570 0.078 0.000 2.226 241 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 241 I C 2.497 178.644 176.117 0.050 0.000 1.100 241 I CA 1.163 62.498 61.300 0.060 0.000 1.374 241 I CB -0.179 37.839 38.000 0.030 0.000 1.057 241 I HN 0.194 nan 8.210 nan 0.000 0.413 242 E N 1.444 121.670 120.200 0.043 0.000 2.077 242 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 242 E C 2.031 178.651 176.600 0.035 0.000 0.989 242 E CA 1.652 58.075 56.400 0.038 0.000 0.800 242 E CB -0.170 29.549 29.700 0.032 0.000 0.746 242 E HN 0.406 nan 8.360 nan 0.000 0.452 243 E N -0.557 119.664 120.200 0.035 0.000 2.118 243 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 243 E C 2.025 178.636 176.600 0.020 0.000 0.992 243 E CA 1.070 57.484 56.400 0.023 0.000 0.804 243 E CB 0.022 29.735 29.700 0.023 0.000 0.741 243 E HN 0.030 nan 8.360 nan 0.000 0.458 244 R N -0.081 120.440 120.500 0.034 0.000 2.066 244 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 244 R C 2.216 178.538 176.300 0.038 0.000 1.131 244 R CA 0.761 56.882 56.100 0.036 0.000 0.955 244 R CB -0.728 29.609 30.300 0.062 0.000 0.851 244 R HN 0.179 nan 8.270 nan 0.000 0.432 245 L N -0.171 121.078 121.223 0.044 0.000 1.989 245 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 245 L C 2.244 179.134 176.870 0.034 0.000 1.071 245 L CA 1.482 56.352 54.840 0.049 0.000 0.749 245 L CB -1.016 41.078 42.059 0.057 0.000 0.890 245 L HN -0.006 nan 8.230 nan 0.000 0.431 246 V N -0.312 119.618 119.914 0.027 0.000 2.469 246 V HA -0.297 3.822 4.120 -0.000 0.000 0.251 246 V C 2.590 178.691 176.094 0.012 0.000 1.064 246 V CA 1.594 63.905 62.300 0.018 0.000 1.066 246 V CB -0.937 30.895 31.823 0.015 0.000 0.667 246 V HN 0.517 nan 8.190 nan 0.000 0.461 247 A N 0.411 123.238 122.820 0.012 0.000 1.975 247 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 247 A C 2.030 179.621 177.584 0.012 0.000 1.170 247 A CA 1.331 53.372 52.037 0.007 0.000 0.656 247 A CB -0.410 18.589 19.000 -0.001 0.000 0.821 247 A HN 0.673 nan 8.150 nan 0.000 0.449 248 I N -2.392 118.190 120.570 0.019 0.000 2.546 248 I HA 0.155 4.325 4.170 -0.000 0.000 0.255 248 I C 1.647 177.769 176.117 0.009 0.000 1.163 248 I CA 1.111 62.422 61.300 0.019 0.000 1.457 248 I CB -0.363 37.655 38.000 0.029 0.000 1.092 248 I HN 0.094 nan 8.210 nan 0.000 0.434 249 A N 0.770 123.595 122.820 0.010 0.000 2.604 249 A HA 0.214 4.534 4.320 -0.000 0.000 0.248 249 A C 1.247 178.830 177.584 -0.000 0.000 1.466 249 A CA 0.277 52.315 52.037 0.003 0.000 1.222 249 A CB -1.061 17.943 19.000 0.006 0.000 0.945 249 A HN 0.683 nan 8.150 nan 0.000 0.600 250 E N -1.935 118.265 120.200 -0.001 0.000 2.633 250 E HA -0.012 4.338 4.350 -0.000 0.000 0.214 250 E C 1.584 178.183 176.600 -0.002 0.000 0.898 250 E CA 0.074 56.473 56.400 -0.001 0.000 1.422 250 E CB 0.137 29.838 29.700 0.001 0.000 1.398 250 E HN 0.687 nan 8.360 nan 0.000 0.752 251 Q N 0.524 120.323 119.800 -0.002 0.000 2.297 251 Q HA 0.013 4.353 4.340 -0.000 0.000 0.203 251 Q C 0.051 176.042 176.000 -0.015 0.000 0.931 251 Q CA 0.782 56.583 55.803 -0.003 0.000 0.885 251 Q CB 0.672 29.411 28.738 0.002 0.000 0.991 251 Q HN 0.057 nan 8.270 nan 0.000 0.498 252 D N 0.000 120.388 120.400 -0.020 0.000 6.856 252 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 252 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 252 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 252 D HN 0.000 nan 8.370 nan 0.000 0.683