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 2zeb_1_C DATA FIRST_RESID 1 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.125 176.117 0.014 0.000 1.063 1 I CA 0.000 61.300 61.300 0.001 0.000 1.566 1 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 2 V N 4.644 124.564 119.914 0.010 0.000 2.439 2 V HA 0.884 5.005 4.120 0.000 0.000 0.282 2 V C 0.887 176.983 176.094 0.003 0.000 1.039 2 V CA 0.530 62.837 62.300 0.011 0.000 0.913 2 V CB 0.873 32.701 31.823 0.008 0.000 0.983 2 V HN 1.192 nan 8.190 nan 0.000 0.460 3 G N 3.421 112.226 108.800 0.008 0.000 2.741 3 G HA2 0.380 4.340 3.960 0.000 0.000 0.222 3 G HA3 0.380 4.340 3.960 0.000 0.000 0.222 3 G C 0.403 175.314 174.900 0.017 0.000 1.364 3 G CA -0.410 44.694 45.100 0.006 0.000 0.866 3 G HN 2.463 nan 8.290 nan 0.000 0.555 4 G N -2.134 106.682 108.800 0.027 0.000 2.888 4 G HA2 0.341 4.301 3.960 0.000 0.000 0.441 4 G HA3 0.341 4.301 3.960 0.000 0.000 0.441 4 G C -0.305 174.640 174.900 0.076 0.000 1.461 4 G CA 1.319 46.461 45.100 0.070 0.000 0.897 4 G HN 1.763 nan 8.290 nan 0.000 0.547 5 Q N -0.395 119.470 119.800 0.108 0.000 2.892 5 Q HA 0.579 4.919 4.340 0.000 0.000 0.307 5 Q C 0.027 176.066 176.000 0.066 0.000 1.039 5 Q CA -0.825 55.026 55.803 0.081 0.000 0.792 5 Q CB 0.613 29.403 28.738 0.087 0.000 1.504 5 Q HN 0.768 nan 8.270 nan 0.000 0.487 6 E N 0.530 120.759 120.200 0.048 0.000 2.465 6 E HA 0.288 4.638 4.350 0.000 0.000 0.260 6 E C -0.701 175.916 176.600 0.029 0.000 0.980 6 E CA -0.044 56.371 56.400 0.024 0.000 0.927 6 E CB 0.452 30.168 29.700 0.026 0.000 0.934 6 E HN 0.499 nan 8.360 nan 0.000 0.459 7 A N 5.268 128.100 122.820 0.019 0.000 2.425 7 A HA 0.290 4.611 4.320 0.000 0.000 0.249 7 A C -2.122 175.427 177.584 -0.058 0.000 1.084 7 A CA -1.313 50.755 52.037 0.053 0.000 0.781 7 A CB -0.036 19.088 19.000 0.206 0.000 1.019 7 A HN 0.337 nan 8.150 nan 0.000 0.490 8 P HA 0.100 nan 4.420 nan 0.000 0.268 8 P C 0.602 177.787 177.300 -0.192 0.000 1.208 8 P CA -0.180 62.824 63.100 -0.160 0.000 0.777 8 P CB 0.440 32.007 31.700 -0.221 0.000 0.875 9 R N 0.969 121.390 120.500 -0.132 0.000 2.127 9 R HA -0.117 4.224 4.340 0.000 0.000 0.238 9 R C 2.060 178.262 176.300 -0.163 0.000 1.134 9 R CA 2.003 58.041 56.100 -0.104 0.000 0.975 9 R CB -0.709 29.574 30.300 -0.028 0.000 0.865 9 R HN 0.616 nan 8.270 nan 0.000 0.447 10 S N 0.653 116.213 115.700 -0.234 0.000 2.395 10 S HA -0.032 4.439 4.470 0.000 0.000 0.225 10 S C 0.829 175.132 174.600 -0.494 0.000 1.027 10 S CA 0.368 58.379 58.200 -0.314 0.000 0.965 10 S CB 0.028 63.058 63.200 -0.284 0.000 0.812 10 S HN 0.127 nan 8.310 nan 0.000 0.482 11 K N 0.649 120.638 120.400 -0.685 0.000 2.355 11 K HA 0.125 4.445 4.320 0.000 0.000 0.270 11 K C -0.753 175.158 176.600 -1.150 0.000 1.003 11 K CA 0.081 55.615 56.287 -1.256 0.000 0.957 11 K CB 0.017 31.377 32.500 -1.900 0.000 0.939 11 K HN 0.575 nan 8.250 nan 0.000 0.482 12 W N 0.158 120.841 121.300 -1.028 0.000 4.754 12 W HA -0.122 4.538 4.660 0.000 0.000 0.389 12 W C -1.657 174.080 176.519 -1.303 0.000 1.497 12 W CA -0.692 55.783 57.345 -1.450 0.000 0.851 12 W CB -1.701 27.231 29.460 -0.880 0.000 2.661 12 W HN 0.580 nan 8.180 nan 0.000 1.339 13 P HA -0.181 nan 4.420 nan 0.000 0.225 13 P C 1.233 178.309 177.300 -0.374 0.000 1.148 13 P CA 2.257 64.985 63.100 -0.619 0.000 0.779 13 P CB -0.234 31.009 31.700 -0.761 0.000 0.780 14 W N -0.275 120.973 121.300 -0.088 0.000 3.139 14 W HA 0.352 5.013 4.660 0.000 0.000 0.260 14 W C 0.692 177.227 176.519 0.027 0.000 1.312 14 W CA -0.603 56.733 57.345 -0.013 0.000 1.606 14 W CB -1.554 27.918 29.460 0.019 0.000 1.118 14 W HN -0.144 nan 8.180 nan 0.000 0.675 15 Q N 2.802 122.573 119.800 -0.048 0.000 2.364 15 Q HA 0.330 4.671 4.340 0.000 0.000 0.267 15 Q C -0.146 175.957 176.000 0.171 0.000 0.999 15 Q CA 0.173 56.021 55.803 0.074 0.000 0.886 15 Q CB 1.175 29.839 28.738 -0.123 0.000 1.243 15 Q HN 0.282 nan 8.270 nan 0.000 0.415 16 V N -0.057 119.997 119.914 0.233 0.000 3.159 16 V HA 0.868 4.988 4.120 0.000 0.000 0.308 16 V C -1.056 175.220 176.094 0.304 0.000 1.190 16 V CA -0.473 61.962 62.300 0.224 0.000 1.037 16 V CB 2.023 33.915 31.823 0.115 0.000 1.060 16 V HN 0.762 nan 8.190 nan 0.000 0.437 17 S N 2.068 117.845 115.700 0.128 0.000 2.500 17 S HA 0.762 5.232 4.470 0.000 0.000 0.301 17 S C -0.780 173.735 174.600 -0.142 0.000 1.092 17 S CA -0.757 57.472 58.200 0.048 0.000 1.030 17 S CB 0.964 64.043 63.200 -0.202 0.000 1.031 17 S HN 0.860 nan 8.310 nan 0.000 0.483 18 L N 4.671 125.672 121.223 -0.372 0.000 2.334 18 L HA 0.671 5.011 4.340 0.000 0.000 0.277 18 L C 0.288 176.872 176.870 -0.477 0.000 1.075 18 L CA -0.906 53.629 54.840 -0.509 0.000 0.804 18 L CB 0.875 42.428 42.059 -0.843 0.000 1.174 18 L HN 0.517 nan 8.230 nan 0.000 0.438 19 R N 2.318 122.823 120.500 0.009 0.000 2.561 19 R HA 0.526 4.866 4.340 0.000 0.000 0.297 19 R C -1.111 175.586 176.300 0.663 0.000 0.969 19 R CA -0.708 55.591 56.100 0.332 0.000 0.879 19 R CB 2.458 32.940 30.300 0.303 0.000 1.178 19 R HN 0.380 nan 8.270 nan 0.000 0.445 20 V N 3.217 123.476 119.914 0.575 0.000 2.532 20 V HA 0.271 4.391 4.120 0.000 0.000 0.295 20 V C 0.046 176.122 176.094 -0.031 0.000 1.041 20 V CA -0.647 61.810 62.300 0.262 0.000 0.926 20 V CB 1.421 33.162 31.823 -0.138 0.000 0.992 20 V HN 0.736 nan 8.190 nan 0.000 0.457 21 H N 4.626 123.402 119.070 -0.489 0.000 2.764 21 H HA 0.542 5.098 4.556 0.000 0.000 0.341 21 H C 0.238 175.168 175.328 -0.663 0.000 1.072 21 H CA 0.588 55.912 56.048 -1.207 0.000 1.444 21 H CB 1.296 30.362 29.762 -1.160 0.000 1.458 21 H HN 0.944 nan 8.280 nan 0.000 0.572 22 G N 3.640 111.794 108.800 -1.077 0.000 2.635 22 G HA2 0.045 4.005 3.960 0.000 0.000 0.194 22 G HA3 0.045 4.005 3.960 0.000 0.000 0.194 22 G C -1.981 172.563 174.900 -0.594 0.000 1.198 22 G CA -0.570 44.081 45.100 -0.749 0.000 0.972 22 G HN 0.440 nan 8.290 nan 0.000 0.520 23 P HA 0.155 nan 4.420 nan 0.000 0.220 23 P C -0.315 177.029 177.300 0.073 0.000 1.148 23 P CA 1.321 64.378 63.100 -0.071 0.000 0.803 23 P CB -0.137 31.600 31.700 0.063 0.000 0.782 24 Y N -5.546 114.621 120.300 -0.221 0.000 2.689 24 Y HA 0.569 5.119 4.550 0.000 0.000 0.333 24 Y C -1.444 174.368 175.900 -0.146 0.000 1.190 24 Y CA -2.869 55.145 58.100 -0.144 0.000 1.063 24 Y CB -0.191 38.201 38.460 -0.112 0.000 1.294 24 Y HN -0.283 nan 8.280 nan 0.000 0.466 25 W N 3.326 124.674 121.300 0.079 0.000 2.430 25 W HA 0.458 5.118 4.660 0.000 0.000 0.380 25 W C 0.063 176.587 176.519 0.008 0.000 1.045 25 W CA -0.271 57.097 57.345 0.038 0.000 1.547 25 W CB 0.643 30.175 29.460 0.119 0.000 1.554 25 W HN 0.422 nan 8.180 nan 0.000 0.378 26 M N 3.238 122.759 119.600 -0.130 0.000 2.180 26 M HA 0.145 4.625 4.480 0.000 0.000 0.358 26 M C 0.365 176.797 176.300 0.220 0.000 1.233 26 M CA -0.666 54.556 55.300 -0.131 0.000 1.114 26 M CB 0.493 32.764 32.600 -0.550 0.000 1.594 26 M HN 0.385 nan 8.290 nan 0.000 0.467 27 H N 4.647 123.838 119.070 0.200 0.000 2.964 27 H HA 0.073 4.629 4.556 0.000 0.000 0.328 27 H C -0.275 175.136 175.328 0.139 0.000 1.030 27 H CA 1.053 57.116 56.048 0.025 0.000 1.445 27 H CB 0.367 30.034 29.762 -0.158 0.000 1.449 27 H HN 0.622 nan 8.280 nan 0.000 0.581 28 F N 0.750 120.388 119.950 -0.520 0.000 2.856 28 F HA 0.411 4.938 4.527 0.000 0.000 0.338 28 F C -0.419 175.174 175.800 -0.345 0.000 1.005 28 F CA -0.661 57.172 58.000 -0.279 0.000 1.155 28 F CB 0.139 39.063 39.000 -0.127 0.000 1.010 28 F HN 0.445 nan 8.300 nan 0.000 0.587 29 c N 0.985 118.892 118.600 -1.156 0.000 3.173 29 c HA 0.795 5.365 4.570 0.000 0.000 0.310 29 c C 0.772 174.601 174.090 -0.435 0.000 1.306 29 c CA -0.508 55.464 56.329 -0.596 0.000 1.426 29 c CB 1.139 43.360 42.510 -0.480 0.000 1.800 29 c HN 0.702 nan 8.230 nan 0.000 0.470 30 G N 0.096 108.874 108.800 -0.036 0.000 2.537 30 G HA2 0.768 4.728 3.960 0.000 0.000 0.297 30 G HA3 0.768 4.728 3.960 0.000 0.000 0.297 30 G C -0.131 174.774 174.900 0.009 0.000 1.310 30 G CA 0.307 45.474 45.100 0.111 0.000 1.027 30 G HN 1.448 nan 8.290 nan 0.000 0.505 31 G N -1.808 107.036 108.800 0.073 0.000 2.441 31 G HA2 0.632 4.592 3.960 0.000 0.000 0.294 31 G HA3 0.632 4.592 3.960 0.000 0.000 0.294 31 G C -0.959 174.019 174.900 0.129 0.000 1.393 31 G CA 0.380 45.519 45.100 0.064 0.000 0.796 31 G HN 1.616 nan 8.290 nan 0.000 0.494 32 S N -1.167 114.618 115.700 0.141 0.000 2.540 32 S HA 0.645 5.115 4.470 0.000 0.000 0.275 32 S C -1.227 173.494 174.600 0.201 0.000 1.123 32 S CA -0.705 57.621 58.200 0.209 0.000 0.907 32 S CB 1.979 65.293 63.200 0.190 0.000 1.081 32 S HN 1.231 nan 8.310 nan 0.000 0.476 33 L N 3.280 124.653 121.223 0.250 0.000 2.385 33 L HA 0.471 4.811 4.340 0.000 0.000 0.281 33 L C 0.620 177.627 176.870 0.227 0.000 1.106 33 L CA -0.122 54.858 54.840 0.232 0.000 0.856 33 L CB 0.046 42.239 42.059 0.223 0.000 1.186 33 L HN 0.840 nan 8.230 nan 0.000 0.453 34 I N 0.932 121.642 120.570 0.233 0.000 4.181 34 I HA 0.397 4.567 4.170 0.000 0.000 0.331 34 I C 0.070 176.359 176.117 0.286 0.000 1.312 34 I CA -0.338 61.087 61.300 0.208 0.000 1.146 34 I CB 0.030 38.131 38.000 0.167 0.000 1.074 34 I HN 0.660 nan 8.210 nan 0.000 0.402 35 H N -0.043 119.157 119.070 0.217 0.000 3.068 35 H HA 0.350 4.906 4.556 0.000 0.000 0.342 35 H C -2.687 172.780 175.328 0.231 0.000 1.284 35 H CA -1.089 55.098 56.048 0.232 0.000 1.181 35 H CB 1.952 31.888 29.762 0.289 0.000 1.898 35 H HN -0.360 nan 8.280 nan 0.000 0.540 36 P HA -0.121 nan 4.420 nan 0.000 0.223 36 P C 0.544 177.905 177.300 0.102 0.000 1.144 36 P CA 1.333 64.388 63.100 -0.074 0.000 0.783 36 P CB 0.281 31.862 31.700 -0.198 0.000 0.771 37 Q N -2.898 117.142 119.800 0.399 0.000 2.171 37 Q HA 0.126 4.466 4.340 0.000 0.000 0.218 37 Q C -0.886 175.040 176.000 -0.124 0.000 0.822 37 Q CA -0.205 55.675 55.803 0.129 0.000 0.987 37 Q CB 0.416 29.186 28.738 0.053 0.000 1.144 37 Q HN 0.105 nan 8.270 nan 0.000 0.494 38 W N -0.265 121.170 121.300 0.225 0.000 2.883 38 W HA 0.569 5.229 4.660 0.000 0.000 0.335 38 W C -1.040 175.546 176.519 0.111 0.000 1.083 38 W CA -0.692 56.727 57.345 0.122 0.000 1.233 38 W CB 1.551 31.056 29.460 0.076 0.000 1.412 38 W HN -0.341 nan 8.180 nan 0.000 0.490 39 V N 4.484 124.579 119.914 0.301 0.000 2.495 39 V HA 0.394 4.514 4.120 0.000 0.000 0.298 39 V C -0.262 175.955 176.094 0.206 0.000 1.031 39 V CA -1.101 61.322 62.300 0.206 0.000 0.871 39 V CB 1.628 33.519 31.823 0.113 0.000 0.988 39 V HN 0.465 nan 8.190 nan 0.000 0.432 40 L N 4.151 125.477 121.223 0.172 0.000 2.292 40 L HA 0.668 5.008 4.340 0.000 0.000 0.284 40 L C 0.172 177.096 176.870 0.089 0.000 1.065 40 L CA 0.517 55.443 54.840 0.142 0.000 0.806 40 L CB 1.729 43.864 42.059 0.126 0.000 1.175 40 L HN 0.855 nan 8.230 nan 0.000 0.431 41 T N 2.598 117.185 114.554 0.056 0.000 2.671 41 T HA 0.632 4.982 4.350 0.000 0.000 0.300 41 T C -1.202 173.448 174.700 -0.083 0.000 1.238 41 T CA -0.165 61.925 62.100 -0.015 0.000 1.020 41 T CB 1.547 70.392 68.868 -0.039 0.000 1.503 41 T HN 0.656 nan 8.240 nan 0.000 0.497 42 A N 0.769 123.482 122.820 -0.177 0.000 2.331 42 A HA 0.699 5.019 4.320 0.000 0.000 0.283 42 A C 1.524 178.848 177.584 -0.433 0.000 1.142 42 A CA 0.293 52.145 52.037 -0.308 0.000 0.812 42 A CB 0.189 18.938 19.000 -0.418 0.000 1.074 42 A HN 1.195 nan 8.150 nan 0.000 0.497 43 A N 1.571 124.040 122.820 -0.585 0.000 1.917 43 A HA -0.208 4.113 4.320 0.000 0.000 0.219 43 A C 1.788 178.899 177.584 -0.789 0.000 1.182 43 A CA 1.906 53.448 52.037 -0.824 0.000 0.633 43 A CB -1.054 17.074 19.000 -1.454 0.000 0.819 43 A HN 1.115 nan 8.150 nan 0.000 0.448 44 H N -1.990 116.662 119.070 -0.696 0.000 2.563 44 H HA -0.012 4.544 4.556 0.000 0.000 0.272 44 H C 1.627 176.938 175.328 -0.029 0.000 1.005 44 H CA 1.101 57.053 56.048 -0.161 0.000 1.171 44 H CB -0.623 29.185 29.762 0.077 0.000 1.351 44 H HN 0.438 nan 8.280 nan 0.000 0.602 45 c N 1.177 119.537 118.600 -0.400 0.000 2.464 45 c HA 0.023 4.593 4.570 0.000 0.000 0.278 45 c C 2.121 176.259 174.090 0.081 0.000 1.375 45 c CA 0.721 57.011 56.329 -0.066 0.000 1.761 45 c CB -0.363 42.102 42.510 -0.075 0.000 1.944 45 c HN 0.692 nan 8.230 nan 0.000 0.509 46 V N -2.241 117.667 119.914 -0.011 0.000 3.070 46 V HA 0.728 4.848 4.120 0.000 0.000 0.355 46 V C 0.189 176.298 176.094 0.025 0.000 1.400 46 V CA 0.413 62.726 62.300 0.022 0.000 1.170 46 V CB -0.367 31.481 31.823 0.042 0.000 1.169 46 V HN 0.352 nan 8.190 nan 0.000 0.554 47 G N 0.541 109.375 108.800 0.058 0.000 2.488 47 G HA2 0.543 4.503 3.960 0.000 0.000 0.301 47 G HA3 0.543 4.503 3.960 0.000 0.000 0.301 47 G C -2.774 172.276 174.900 0.250 0.000 1.339 47 G CA 0.080 45.275 45.100 0.157 0.000 0.803 47 G HN -0.074 nan 8.290 nan 0.000 0.482 48 P HA 0.092 nan 4.420 nan 0.000 0.231 48 P C 0.062 177.444 177.300 0.136 0.000 1.168 48 P CA 0.401 63.630 63.100 0.216 0.000 0.779 48 P CB -0.151 31.596 31.700 0.080 0.000 0.844 49 D N 1.000 121.448 120.400 0.081 0.000 2.472 49 D HA -0.013 4.627 4.640 0.000 0.000 0.237 49 D C 0.049 176.380 176.300 0.052 0.000 1.141 49 D CA -0.125 53.909 54.000 0.056 0.000 0.875 49 D CB 1.184 41.998 40.800 0.023 0.000 1.192 49 D HN -0.126 nan 8.370 nan 0.000 0.450 50 V N 2.616 122.557 119.914 0.046 0.000 2.530 50 V HA 0.071 4.191 4.120 0.000 0.000 0.282 50 V C 0.818 176.926 176.094 0.023 0.000 1.048 50 V CA -0.372 61.952 62.300 0.041 0.000 0.997 50 V CB 1.020 32.869 31.823 0.042 0.000 0.987 50 V HN 0.449 nan 8.190 nan 0.000 0.477 51 K N 2.532 122.945 120.400 0.022 0.000 2.106 51 K HA 0.367 4.687 4.320 0.000 0.000 0.246 51 K C -0.473 176.139 176.600 0.019 0.000 0.987 51 K CA -0.804 55.489 56.287 0.010 0.000 0.904 51 K CB 1.161 33.666 32.500 0.009 0.000 1.071 51 K HN 0.652 nan 8.250 nan 0.000 0.453 52 D N 2.324 122.735 120.400 0.017 0.000 2.339 52 D HA 0.052 4.692 4.640 0.000 0.000 0.241 52 D C 1.214 177.542 176.300 0.047 0.000 1.183 52 D CA -0.294 53.723 54.000 0.029 0.000 0.859 52 D CB 0.631 41.447 40.800 0.027 0.000 1.067 52 D HN 0.218 nan 8.370 nan 0.000 0.484 53 L N 3.502 124.749 121.223 0.040 0.000 2.043 53 L HA -0.224 4.116 4.340 0.000 0.000 0.212 53 L C 2.156 179.064 176.870 0.064 0.000 1.075 53 L CA 1.795 56.660 54.840 0.043 0.000 0.752 53 L CB -1.310 40.760 42.059 0.019 0.000 0.891 53 L HN 0.551 nan 8.230 nan 0.000 0.432 54 A N -0.422 122.436 122.820 0.063 0.000 2.076 54 A HA -0.051 4.269 4.320 0.000 0.000 0.220 54 A C 2.161 179.857 177.584 0.185 0.000 1.160 54 A CA 1.514 53.602 52.037 0.085 0.000 0.653 54 A CB -0.397 18.636 19.000 0.056 0.000 0.801 54 A HN 0.420 nan 8.150 nan 0.000 0.455 55 A N -1.670 121.263 122.820 0.189 0.000 2.345 55 A HA 0.537 4.857 4.320 0.000 0.000 0.225 55 A C 0.308 178.148 177.584 0.426 0.000 1.243 55 A CA -0.055 52.142 52.037 0.265 0.000 0.875 55 A CB -0.237 18.830 19.000 0.112 0.000 0.929 55 A HN 0.553 nan 8.150 nan 0.000 0.502 56 L N -0.500 120.935 121.223 0.354 0.000 2.365 56 L HA 0.869 5.209 4.340 0.000 0.000 0.273 56 L C -0.792 176.147 176.870 0.115 0.000 1.000 56 L CA -0.546 54.479 54.840 0.308 0.000 0.819 56 L CB 1.750 43.921 42.059 0.186 0.000 1.284 56 L HN 0.111 nan 8.230 nan 0.000 0.418 57 R N 2.286 122.807 120.500 0.034 0.000 2.771 57 R HA 0.814 5.154 4.340 0.000 0.000 0.274 57 R C -1.673 174.551 176.300 -0.127 0.000 0.987 57 R CA -0.651 55.311 56.100 -0.230 0.000 0.908 57 R CB 2.403 32.294 30.300 -0.681 0.000 1.213 57 R HN 0.446 nan 8.270 nan 0.000 0.468 58 V N 2.519 122.343 119.914 -0.150 0.000 2.513 58 V HA 0.496 4.616 4.120 0.000 0.000 0.299 58 V C -0.707 175.310 176.094 -0.128 0.000 1.035 58 V CA -0.684 61.549 62.300 -0.111 0.000 0.889 58 V CB 1.695 33.473 31.823 -0.075 0.000 0.988 58 V HN 0.652 nan 8.190 nan 0.000 0.440 59 Q N 4.175 123.908 119.800 -0.112 0.000 2.325 59 Q HA 0.552 4.892 4.340 0.000 0.000 0.270 59 Q C -1.243 174.718 176.000 -0.065 0.000 1.020 59 Q CA -0.431 55.301 55.803 -0.119 0.000 0.785 59 Q CB 1.551 30.186 28.738 -0.172 0.000 1.259 59 Q HN 0.495 nan 8.270 nan 0.000 0.452 60 L N 2.022 123.221 121.223 -0.040 0.000 2.470 60 L HA 0.393 4.733 4.340 0.000 0.000 0.243 60 L C 0.628 177.522 176.870 0.040 0.000 1.227 60 L CA 0.065 54.913 54.840 0.013 0.000 0.824 60 L CB 0.050 42.113 42.059 0.006 0.000 1.175 60 L HN 0.782 nan 8.230 nan 0.000 0.503 61 R N 1.086 121.630 120.500 0.073 0.000 2.480 61 R HA 0.019 4.359 4.340 0.000 0.000 0.303 61 R C -0.657 175.706 176.300 0.105 0.000 0.985 61 R CA 0.374 56.551 56.100 0.129 0.000 1.051 61 R CB 0.085 30.408 30.300 0.037 0.000 0.935 61 R HN 0.561 nan 8.270 nan 0.000 0.410 62 E N 2.327 122.641 120.200 0.191 0.000 2.256 62 E HA 0.016 4.366 4.350 0.000 0.000 0.267 62 E C -0.062 176.675 176.600 0.229 0.000 0.892 62 E CA -0.674 55.803 56.400 0.128 0.000 0.775 62 E CB 2.015 31.710 29.700 -0.007 0.000 1.207 62 E HN 0.474 nan 8.360 nan 0.000 0.420 63 Q N 0.870 120.735 119.800 0.108 0.000 2.083 63 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 63 Q C -0.370 175.551 176.000 -0.132 0.000 0.969 63 Q CA 1.769 57.545 55.803 -0.046 0.000 0.838 63 Q CB 0.145 28.800 28.738 -0.138 0.000 0.900 63 Q HN 0.460 nan 8.270 nan 0.000 0.436 64 H N -0.830 118.389 119.070 0.249 0.000 2.547 64 H HA 0.384 4.940 4.556 0.000 0.000 0.342 64 H C -0.814 174.555 175.328 0.068 0.000 1.048 64 H CA -0.777 55.417 56.048 0.243 0.000 1.204 64 H CB 1.190 31.096 29.762 0.240 0.000 1.493 64 H HN 0.077 nan 8.280 nan 0.000 0.511 65 L N 3.745 124.947 121.223 -0.035 0.000 2.514 65 L HA -0.194 4.146 4.340 0.000 0.000 0.280 65 L C 0.338 177.064 176.870 -0.241 0.000 1.223 65 L CA 0.621 55.088 54.840 -0.622 0.000 0.864 65 L CB 0.006 41.362 42.059 -1.172 0.000 1.118 65 L HN 0.939 nan 8.230 nan 0.000 0.494 66 Y N 0.596 120.859 120.300 -0.062 0.000 3.021 66 Y HA -0.388 4.162 4.550 0.000 0.000 0.469 66 Y C 0.337 176.298 175.900 0.102 0.000 1.266 66 Y CA 1.218 59.340 58.100 0.035 0.000 2.486 66 Y CB -2.016 36.481 38.460 0.061 0.000 0.892 66 Y HN 0.551 nan 8.280 nan 0.000 0.506 67 Y N 4.344 124.766 120.300 0.203 0.000 2.397 67 Y HA 0.303 4.854 4.550 0.000 0.000 0.335 67 Y C 0.859 176.810 175.900 0.085 0.000 1.213 67 Y CA -0.727 57.455 58.100 0.137 0.000 1.391 67 Y CB 0.464 38.999 38.460 0.124 0.000 1.293 67 Y HN 0.159 nan 8.280 nan 0.000 0.557 68 Q N 4.203 123.316 119.800 -1.145 0.000 2.300 68 Q HA 0.025 4.365 4.340 0.000 0.000 0.280 68 Q C -0.801 175.032 176.000 -0.278 0.000 1.033 68 Q CA -0.065 55.402 55.803 -0.559 0.000 0.903 68 Q CB 0.363 28.779 28.738 -0.536 0.000 1.195 68 Q HN 0.590 nan 8.270 nan 0.000 0.386 69 D N 2.224 122.533 120.400 -0.152 0.000 2.329 69 D HA 0.096 4.737 4.640 0.000 0.000 0.246 69 D C -0.137 176.090 176.300 -0.121 0.000 1.111 69 D CA 0.076 54.008 54.000 -0.115 0.000 0.941 69 D CB 0.865 41.636 40.800 -0.049 0.000 1.169 69 D HN 0.360 nan 8.370 nan 0.000 0.441 70 Q N 1.199 120.923 119.800 -0.126 0.000 3.244 70 Q HA 0.275 4.615 4.340 0.000 0.000 0.249 70 Q C -0.589 175.322 176.000 -0.149 0.000 0.951 70 Q CA -0.338 55.391 55.803 -0.123 0.000 0.740 70 Q CB 1.005 29.682 28.738 -0.102 0.000 1.334 70 Q HN 0.266 nan 8.270 nan 0.000 0.448 71 L N 2.139 123.241 121.223 -0.201 0.000 2.453 71 L HA 0.273 4.613 4.340 0.000 0.000 0.272 71 L C -0.089 176.628 176.870 -0.255 0.000 1.182 71 L CA 0.193 54.864 54.840 -0.282 0.000 0.858 71 L CB 0.176 41.941 42.059 -0.491 0.000 1.120 71 L HN 0.366 nan 8.230 nan 0.000 0.474 72 L N 5.503 126.591 121.223 -0.224 0.000 2.325 72 L HA 0.473 4.813 4.340 0.000 0.000 0.281 72 L C -2.081 174.679 176.870 -0.184 0.000 1.004 72 L CA -2.029 52.707 54.840 -0.174 0.000 0.823 72 L CB 1.946 43.931 42.059 -0.122 0.000 1.236 72 L HN 0.382 nan 8.230 nan 0.000 0.415 73 P HA 0.099 nan 4.420 nan 0.000 0.272 73 P C -0.757 176.473 177.300 -0.116 0.000 1.230 73 P CA -0.231 62.782 63.100 -0.144 0.000 0.788 73 P CB 1.620 33.248 31.700 -0.120 0.000 0.949 74 V N 1.494 121.351 119.914 -0.095 0.000 2.555 74 V HA 0.170 4.290 4.120 0.000 0.000 0.302 74 V C 1.446 177.485 176.094 -0.092 0.000 1.038 74 V CA 0.097 62.339 62.300 -0.098 0.000 0.887 74 V CB 1.565 33.350 31.823 -0.063 0.000 0.991 74 V HN 0.743 nan 8.190 nan 0.000 0.434 75 S N 4.233 119.857 115.700 -0.127 0.000 2.483 75 S HA 0.352 4.822 4.470 0.000 0.000 0.221 75 S C 0.684 175.231 174.600 -0.088 0.000 1.030 75 S CA -0.209 57.928 58.200 -0.104 0.000 0.925 75 S CB 0.359 63.489 63.200 -0.117 0.000 0.795 75 S HN 0.658 nan 8.310 nan 0.000 0.511 76 R N -0.286 120.144 120.500 -0.118 0.000 2.774 76 R HA 0.660 5.000 4.340 0.000 0.000 0.272 76 R C -1.769 174.508 176.300 -0.039 0.000 1.000 76 R CA -0.623 55.440 56.100 -0.062 0.000 0.906 76 R CB 1.861 32.135 30.300 -0.044 0.000 1.227 76 R HN 0.193 nan 8.270 nan 0.000 0.468 77 I N 3.167 123.742 120.570 0.008 0.000 2.468 77 I HA 0.391 4.561 4.170 0.000 0.000 0.285 77 I C -0.690 175.455 176.117 0.046 0.000 1.039 77 I CA -0.507 60.814 61.300 0.036 0.000 1.074 77 I CB 1.854 39.878 38.000 0.040 0.000 1.228 77 I HN 0.368 nan 8.210 nan 0.000 0.436 78 I N 6.985 127.590 120.570 0.058 0.000 2.354 78 I HA 0.370 4.540 4.170 0.000 0.000 0.286 78 I C -0.403 175.834 176.117 0.200 0.000 1.007 78 I CA -0.804 60.519 61.300 0.038 0.000 1.167 78 I CB 1.567 39.410 38.000 -0.262 0.000 1.320 78 I HN 0.170 nan 8.210 nan 0.000 0.458 79 V N 5.136 125.154 119.914 0.174 0.000 2.427 79 V HA 0.181 4.301 4.120 0.000 0.000 0.286 79 V C 0.120 176.302 176.094 0.147 0.000 1.034 79 V CA -0.757 61.624 62.300 0.135 0.000 0.893 79 V CB 1.316 33.194 31.823 0.091 0.000 0.982 79 V HN 0.645 nan 8.190 nan 0.000 0.452 80 H N 8.137 127.078 119.070 -0.216 0.000 3.070 80 H HA 0.069 4.625 4.556 0.000 0.000 0.313 80 H C -1.350 173.925 175.328 -0.088 0.000 0.997 80 H CA -0.753 55.019 56.048 -0.460 0.000 1.438 80 H CB 1.205 30.365 29.762 -1.003 0.000 1.455 80 H HN 0.418 nan 8.280 nan 0.000 0.575 81 P HA -0.162 nan 4.420 nan 0.000 0.222 81 P C 1.003 178.386 177.300 0.138 0.000 1.147 81 P CA 0.972 64.095 63.100 0.038 0.000 0.790 81 P CB 0.379 32.072 31.700 -0.012 0.000 0.780 82 Q N -1.320 118.669 119.800 0.316 0.000 2.435 82 Q HA 0.058 4.399 4.340 0.000 0.000 0.207 82 Q C 0.401 176.527 176.000 0.209 0.000 0.956 82 Q CA 0.007 55.983 55.803 0.289 0.000 0.917 82 Q CB -0.563 28.401 28.738 0.376 0.000 0.997 82 Q HN 0.145 nan 8.270 nan 0.000 0.497 83 F N -0.041 119.961 119.950 0.086 0.000 2.456 83 F HA 0.154 4.681 4.527 0.000 0.000 0.358 83 F C 0.250 176.120 175.800 0.117 0.000 1.095 83 F CA 0.016 58.030 58.000 0.022 0.000 1.216 83 F CB 0.564 39.536 39.000 -0.046 0.000 1.125 83 F HN 0.055 nan 8.300 nan 0.000 0.549 84 Y N 2.935 122.557 120.300 -1.130 0.000 2.965 84 Y HA 0.199 4.749 4.550 0.000 0.000 0.242 84 Y C 0.248 175.379 175.900 -1.282 0.000 1.078 84 Y CA 0.884 58.387 58.100 -0.994 0.000 1.288 84 Y CB 0.133 38.331 38.460 -0.437 0.000 1.459 84 Y HN 0.596 nan 8.280 nan 0.000 0.438 85 T N -1.736 112.212 114.554 -1.011 0.000 2.901 85 T HA 0.641 4.992 4.350 0.000 0.000 0.293 85 T C 0.935 175.435 174.700 -0.333 0.000 1.084 85 T CA -0.282 61.385 62.100 -0.722 0.000 1.008 85 T CB 1.637 70.230 68.868 -0.458 0.000 1.170 85 T HN 0.256 nan 8.240 nan 0.000 0.509 86 A N 0.583 123.336 122.820 -0.111 0.000 1.972 86 A HA -0.052 4.268 4.320 0.000 0.000 0.219 86 A C 2.157 179.405 177.584 -0.560 0.000 1.169 86 A CA 1.664 53.619 52.037 -0.136 0.000 0.635 86 A CB -1.006 17.841 19.000 -0.255 0.000 0.810 86 A HN 0.809 nan 8.150 nan 0.000 0.446 87 Q N -0.426 118.911 119.800 -0.772 0.000 2.172 87 Q HA 0.110 4.450 4.340 0.000 0.000 0.200 87 Q C 1.811 177.603 176.000 -0.347 0.000 0.964 87 Q CA 1.115 56.426 55.803 -0.820 0.000 0.855 87 Q CB -0.266 28.013 28.738 -0.764 0.000 0.918 87 Q HN 0.764 nan 8.270 nan 0.000 0.444 88 I N -1.100 119.318 120.570 -0.253 0.000 2.406 88 I HA 0.054 4.224 4.170 0.000 0.000 0.249 88 I C 1.089 177.159 176.117 -0.078 0.000 1.122 88 I CA 0.803 62.020 61.300 -0.138 0.000 1.431 88 I CB -0.005 37.922 38.000 -0.122 0.000 1.087 88 I HN 0.290 nan 8.210 nan 0.000 0.424 89 G N -0.673 108.096 108.800 -0.052 0.000 2.316 89 G HA2 0.249 4.209 3.960 0.000 0.000 0.349 89 G HA3 0.249 4.209 3.960 0.000 0.000 0.349 89 G C 0.138 175.076 174.900 0.063 0.000 1.274 89 G CA -0.385 44.724 45.100 0.014 0.000 1.018 89 G HN 0.761 nan 8.290 nan 0.000 0.486 90 A N -1.225 121.572 122.820 -0.039 0.000 2.860 90 A HA -0.095 4.225 4.320 0.000 0.000 0.267 90 A C 0.627 178.004 177.584 -0.346 0.000 1.421 90 A CA 1.973 53.779 52.037 -0.384 0.000 0.831 90 A CB -1.740 17.054 19.000 -0.343 0.000 1.041 90 A HN 2.178 nan 8.150 nan 0.000 0.623 91 D N 0.182 120.484 120.400 -0.163 0.000 2.541 91 D HA 0.465 5.106 4.640 0.000 0.000 0.231 91 D C -0.157 175.904 176.300 -0.398 0.000 1.163 91 D CA 0.825 54.675 54.000 -0.250 0.000 1.077 91 D CB -0.433 40.384 40.800 0.029 0.000 1.110 91 D HN 0.672 nan 8.370 nan 0.000 0.499 92 I N 1.025 121.265 120.570 -0.550 0.000 2.743 92 I HA 0.575 4.745 4.170 0.000 0.000 0.292 92 I C -1.782 174.136 176.117 -0.331 0.000 1.343 92 I CA -0.487 60.553 61.300 -0.432 0.000 1.038 92 I CB 1.592 39.258 38.000 -0.557 0.000 1.311 92 I HN 0.268 nan 8.210 nan 0.000 0.426 93 A N 6.935 129.719 122.820 -0.061 0.000 2.594 93 A HA 0.900 5.220 4.320 0.000 0.000 0.291 93 A C -2.196 175.544 177.584 0.259 0.000 1.105 93 A CA -0.564 51.556 52.037 0.139 0.000 0.694 93 A CB 1.990 20.988 19.000 -0.003 0.000 1.291 93 A HN 0.582 nan 8.150 nan 0.000 0.410 94 L N 0.658 122.048 121.223 0.279 0.000 2.410 94 L HA 0.559 4.899 4.340 0.000 0.000 0.270 94 L C -1.241 175.769 176.870 0.234 0.000 0.983 94 L CA -0.357 54.641 54.840 0.262 0.000 0.822 94 L CB 1.875 44.044 42.059 0.183 0.000 1.285 94 L HN 0.594 nan 8.230 nan 0.000 0.409 95 L N 2.772 124.119 121.223 0.207 0.000 2.305 95 L HA 0.475 4.816 4.340 0.000 0.000 0.284 95 L C -0.039 176.772 176.870 -0.098 0.000 1.013 95 L CA -0.391 54.483 54.840 0.058 0.000 0.819 95 L CB 1.805 43.879 42.059 0.025 0.000 1.227 95 L HN 0.603 nan 8.230 nan 0.000 0.417 96 E N 4.094 124.054 120.200 -0.400 0.000 2.194 96 E HA 0.360 4.710 4.350 0.000 0.000 0.284 96 E C -0.798 175.517 176.600 -0.475 0.000 1.035 96 E CA -0.631 55.217 56.400 -0.920 0.000 0.836 96 E CB 0.994 29.946 29.700 -1.247 0.000 1.070 96 E HN 0.494 nan 8.360 nan 0.000 0.401 97 L N 3.778 124.757 121.223 -0.406 0.000 2.452 97 L HA 0.051 4.391 4.340 0.000 0.000 0.267 97 L C 1.518 178.256 176.870 -0.220 0.000 1.188 97 L CA -0.226 54.475 54.840 -0.231 0.000 0.821 97 L CB 0.533 42.500 42.059 -0.153 0.000 1.102 97 L HN 0.667 nan 8.230 nan 0.000 0.470 98 E N 0.967 121.076 120.200 -0.152 0.000 2.153 98 E HA -0.107 4.243 4.350 0.000 0.000 0.194 98 E C -0.092 176.449 176.600 -0.099 0.000 0.988 98 E CA 1.338 57.666 56.400 -0.120 0.000 0.811 98 E CB 0.349 29.993 29.700 -0.093 0.000 0.746 98 E HN 0.430 nan 8.360 nan 0.000 0.466 99 E N 0.290 120.436 120.200 -0.090 0.000 2.343 99 E HA 0.340 4.690 4.350 0.000 0.000 0.270 99 E C -2.476 174.093 176.600 -0.052 0.000 0.895 99 E CA -2.560 53.803 56.400 -0.061 0.000 0.767 99 E CB 1.461 31.132 29.700 -0.048 0.000 1.248 99 E HN 0.032 nan 8.360 nan 0.000 0.440 100 P HA 0.071 nan 4.420 nan 0.000 0.275 100 P C 0.154 177.449 177.300 -0.008 0.000 1.228 100 P CA -0.409 62.690 63.100 -0.002 0.000 0.786 100 P CB 0.800 32.513 31.700 0.023 0.000 0.927 101 V N 0.120 120.034 119.914 -0.001 0.000 2.953 101 V HA 0.411 4.531 4.120 0.000 0.000 0.304 101 V C 0.033 176.131 176.094 0.008 0.000 1.073 101 V CA -0.623 61.678 62.300 0.002 0.000 1.064 101 V CB 0.277 32.109 31.823 0.015 0.000 1.047 101 V HN 0.235 nan 8.190 nan 0.000 0.478 102 K N 4.051 124.457 120.400 0.010 0.000 2.250 102 K HA 0.487 4.807 4.320 0.000 0.000 0.280 102 K C -0.285 176.337 176.600 0.036 0.000 1.098 102 K CA -0.191 56.106 56.287 0.016 0.000 0.916 102 K CB 0.851 33.358 32.500 0.010 0.000 1.209 102 K HN 0.915 nan 8.250 nan 0.000 0.461 103 V N 0.886 120.828 119.914 0.048 0.000 2.740 103 V HA 0.419 4.539 4.120 0.000 0.000 0.303 103 V C 0.395 176.548 176.094 0.099 0.000 1.054 103 V CA -0.203 62.150 62.300 0.089 0.000 1.106 103 V CB 0.883 32.769 31.823 0.105 0.000 0.957 103 V HN 0.779 nan 8.190 nan 0.000 0.486 104 S N 2.694 118.483 115.700 0.147 0.000 2.998 104 S HA 0.525 4.995 4.470 0.000 0.000 0.307 104 S C 0.996 175.742 174.600 0.244 0.000 1.063 104 S CA 0.031 58.329 58.200 0.164 0.000 0.895 104 S CB 1.010 64.316 63.200 0.177 0.000 1.362 104 S HN 1.735 nan 8.310 nan 0.000 0.657 105 S N -0.759 115.065 115.700 0.208 0.000 2.535 105 S HA 0.185 4.655 4.470 0.000 0.000 0.214 105 S C 0.558 175.121 174.600 -0.061 0.000 0.980 105 S CA 0.118 58.395 58.200 0.127 0.000 0.907 105 S CB -0.692 62.478 63.200 -0.050 0.000 0.790 105 S HN 0.747 nan 8.310 nan 0.000 0.510 106 H N 0.262 119.358 119.070 0.043 0.000 2.622 106 H HA 0.563 5.119 4.556 0.000 0.000 0.269 106 H C -0.063 175.207 175.328 -0.097 0.000 0.977 106 H CA 0.428 56.445 56.048 -0.051 0.000 1.179 106 H CB 1.198 30.939 29.762 -0.035 0.000 1.458 106 H HN 0.314 nan 8.280 nan 0.000 0.531 107 V N 1.951 121.896 119.914 0.052 0.000 2.841 107 V HA 0.280 4.400 4.120 0.000 0.000 0.258 107 V C -1.764 174.379 176.094 0.082 0.000 0.973 107 V CA -0.579 61.719 62.300 -0.004 0.000 0.921 107 V CB 0.137 31.985 31.823 0.042 0.000 1.053 107 V HN 0.621 nan 8.190 nan 0.000 0.498 108 H N 1.722 120.858 119.070 0.109 0.000 2.960 108 H HA 0.863 5.419 4.556 0.000 0.000 0.338 108 H C 0.062 175.544 175.328 0.257 0.000 1.261 108 H CA -0.287 55.849 56.048 0.147 0.000 1.136 108 H CB 1.272 31.106 29.762 0.120 0.000 1.875 108 H HN 0.519 nan 8.280 nan 0.000 0.550 109 T N -0.940 113.855 114.554 0.402 0.000 2.860 109 T HA 0.314 4.664 4.350 0.000 0.000 0.299 109 T C 0.205 175.122 174.700 0.362 0.000 1.045 109 T CA -0.619 61.678 62.100 0.328 0.000 1.071 109 T CB 1.054 70.055 68.868 0.221 0.000 0.985 109 T HN 0.531 nan 8.240 nan 0.000 0.537 110 V N 1.621 121.613 119.914 0.129 0.000 2.644 110 V HA 0.445 4.565 4.120 0.000 0.000 0.295 110 V C 0.356 176.378 176.094 -0.119 0.000 1.053 110 V CA -0.488 61.625 62.300 -0.313 0.000 0.987 110 V CB 1.649 32.838 31.823 -1.056 0.000 1.006 110 V HN 1.189 nan 8.190 nan 0.000 0.472 111 T N 7.585 122.074 114.554 -0.107 0.000 2.780 111 T HA 0.430 4.780 4.350 0.000 0.000 0.294 111 T C -0.046 174.662 174.700 0.012 0.000 0.949 111 T CA -0.127 61.978 62.100 0.009 0.000 1.074 111 T CB 0.497 69.398 68.868 0.054 0.000 0.910 111 T HN 0.480 nan 8.240 nan 0.000 0.501 112 L N 5.121 126.382 121.223 0.064 0.000 2.436 112 L HA 0.320 4.660 4.340 0.000 0.000 0.265 112 L C -1.846 175.099 176.870 0.125 0.000 1.168 112 L CA -2.183 52.711 54.840 0.091 0.000 0.815 112 L CB 0.237 42.365 42.059 0.114 0.000 1.109 112 L HN 0.364 nan 8.230 nan 0.000 0.462 113 P HA 0.113 nan 4.420 nan 0.000 0.269 113 P C -2.443 174.935 177.300 0.130 0.000 1.209 113 P CA -1.078 62.139 63.100 0.194 0.000 0.776 113 P CB -0.368 31.534 31.700 0.337 0.000 0.876 114 P HA -0.044 nan 4.420 nan 0.000 0.267 114 P C -0.248 177.080 177.300 0.047 0.000 1.201 114 P CA 0.128 63.257 63.100 0.047 0.000 0.775 114 P CB 0.254 31.955 31.700 0.001 0.000 0.854 115 A N 1.756 124.606 122.820 0.051 0.000 3.004 115 A HA 0.290 4.610 4.320 0.000 0.000 0.252 115 A C 0.899 178.489 177.584 0.010 0.000 1.802 115 A CA 0.453 52.521 52.037 0.050 0.000 1.424 115 A CB -1.270 17.766 19.000 0.060 0.000 1.005 115 A HN 0.441 nan 8.150 nan 0.000 0.631 116 S N -1.086 114.609 115.700 -0.009 0.000 4.597 116 S HA -0.018 4.453 4.470 0.000 0.000 0.049 116 S C -0.124 174.415 174.600 -0.102 0.000 0.858 116 S CA -0.305 57.870 58.200 -0.041 0.000 0.952 116 S CB -0.611 62.565 63.200 -0.040 0.000 0.460 116 S HN 0.764 nan 8.310 nan 0.000 0.794 117 E N 2.163 122.269 120.200 -0.157 0.000 2.398 117 E HA 0.353 4.703 4.350 0.000 0.000 0.263 117 E C 1.331 177.612 176.600 -0.530 0.000 1.046 117 E CA 1.015 57.174 56.400 -0.402 0.000 0.908 117 E CB 0.819 30.186 29.700 -0.556 0.000 0.963 117 E HN 0.340 nan 8.360 nan 0.000 0.431 118 T N 0.591 114.778 114.554 -0.611 0.000 3.071 118 T HA 0.132 4.482 4.350 0.000 0.000 0.239 118 T C 0.003 174.582 174.700 -0.202 0.000 0.997 118 T CA 0.137 62.049 62.100 -0.313 0.000 1.134 118 T CB -0.271 68.508 68.868 -0.148 0.000 0.928 118 T HN 0.473 nan 8.240 nan 0.000 0.453 119 F N 2.448 122.405 119.950 0.011 0.000 2.448 119 F HA -0.055 4.472 4.527 0.000 0.000 0.366 119 F C -2.359 173.443 175.800 0.004 0.000 1.110 119 F CA -1.043 56.960 58.000 0.005 0.000 1.228 119 F CB -2.384 36.617 39.000 0.002 0.000 1.732 119 F HN 0.220 nan 8.300 nan 0.000 0.795 120 P HA 0.188 nan 4.420 nan 0.000 0.272 120 P C -2.306 175.038 177.300 0.073 0.000 1.230 120 P CA -1.139 62.005 63.100 0.073 0.000 0.788 120 P CB 0.328 32.050 31.700 0.036 0.000 0.949 121 P HA 0.045 nan 4.420 nan 0.000 0.264 121 P C 0.824 178.139 177.300 0.026 0.000 1.193 121 P CA 1.134 64.255 63.100 0.036 0.000 0.763 121 P CB -0.097 31.621 31.700 0.031 0.000 0.810 122 G N 3.349 112.157 108.800 0.015 0.000 2.662 122 G HA2 -0.125 3.835 3.960 0.000 0.000 0.236 122 G HA3 -0.125 3.835 3.960 0.000 0.000 0.236 122 G C -0.242 174.666 174.900 0.013 0.000 1.212 122 G CA -0.035 45.070 45.100 0.008 0.000 0.968 122 G HN 0.836 nan 8.290 nan 0.000 0.576 123 M N -0.185 119.431 119.600 0.027 0.000 4.047 123 M HA -0.057 4.423 4.480 0.000 0.000 0.157 123 M C -2.613 173.714 176.300 0.044 0.000 1.532 123 M CA 0.845 56.174 55.300 0.049 0.000 1.097 123 M CB -0.503 32.148 32.600 0.085 0.000 1.346 123 M HN 0.564 nan 8.290 nan 0.000 0.190 124 P HA 0.280 nan 4.420 nan 0.000 0.268 124 P C -1.029 176.386 177.300 0.192 0.000 1.282 124 P CA -0.130 63.051 63.100 0.135 0.000 0.880 124 P CB 0.118 31.941 31.700 0.205 0.000 0.971 125 c N 4.236 122.866 118.600 0.050 0.000 2.441 125 c HA 0.528 5.099 4.570 0.000 0.000 0.318 125 c C -0.652 173.387 174.090 -0.086 0.000 1.222 125 c CA -0.440 55.934 56.329 0.075 0.000 1.474 125 c CB 0.496 42.959 42.510 -0.078 0.000 2.125 125 c HN 0.563 nan 8.230 nan 0.000 0.479 126 W N 1.900 123.241 121.300 0.069 0.000 2.632 126 W HA 0.685 5.345 4.660 0.000 0.000 0.328 126 W C -0.231 176.140 176.519 -0.247 0.000 1.044 126 W CA -0.562 56.736 57.345 -0.079 0.000 1.225 126 W CB 1.382 30.787 29.460 -0.093 0.000 1.396 126 W HN 0.464 nan 8.180 nan 0.000 0.499 127 V N 3.826 123.707 119.914 -0.054 0.000 2.715 127 V HA 0.863 4.983 4.120 0.000 0.000 0.310 127 V C -0.354 175.602 176.094 -0.229 0.000 1.054 127 V CA -0.390 61.838 62.300 -0.120 0.000 0.928 127 V CB 1.827 33.655 31.823 0.007 0.000 1.007 127 V HN 0.630 nan 8.190 nan 0.000 0.437 128 T N 2.172 116.529 114.554 -0.329 0.000 2.865 128 T HA 1.006 5.356 4.350 0.000 0.000 0.294 128 T C -0.132 174.355 174.700 -0.355 0.000 1.119 128 T CA -0.266 61.562 62.100 -0.453 0.000 1.007 128 T CB 1.674 70.031 68.868 -0.851 0.000 1.225 128 T HN 1.920 nan 8.240 nan 0.000 0.515 129 G N -0.858 107.656 108.800 -0.476 0.000 2.341 129 G HA2 0.325 4.285 3.960 0.000 0.000 0.293 129 G HA3 0.325 4.285 3.960 0.000 0.000 0.293 129 G C -1.511 173.079 174.900 -0.517 0.000 1.298 129 G CA -0.774 44.055 45.100 -0.451 0.000 0.868 129 G HN 0.697 nan 8.290 nan 0.000 0.540 130 W N 1.304 122.524 121.300 -0.133 0.000 2.926 130 W HA 0.441 5.101 4.660 0.000 0.000 0.419 130 W C 0.980 177.428 176.519 -0.118 0.000 0.993 130 W CA -0.148 57.073 57.345 -0.206 0.000 2.025 130 W CB 0.880 30.033 29.460 -0.511 0.000 1.152 130 W HN 0.832 nan 8.180 nan 0.000 0.659 131 G N 0.780 109.668 108.800 0.146 0.000 2.588 131 G HA2 0.111 4.071 3.960 0.000 0.000 0.278 131 G HA3 0.111 4.071 3.960 0.000 0.000 0.278 131 G C -0.207 174.779 174.900 0.145 0.000 1.307 131 G CA -0.359 44.845 45.100 0.173 0.000 1.016 131 G HN -0.171 nan 8.290 nan 0.000 0.503 132 D N -0.827 119.656 120.400 0.138 0.000 2.419 132 D HA 0.094 4.734 4.640 0.000 0.000 0.236 132 D C 1.533 177.885 176.300 0.087 0.000 1.165 132 D CA 0.111 54.182 54.000 0.117 0.000 0.882 132 D CB 1.555 42.418 40.800 0.104 0.000 1.201 132 D HN 0.250 nan 8.370 nan 0.000 0.443 133 V N -2.014 117.948 119.914 0.080 0.000 3.647 133 V HA 0.238 4.359 4.120 0.000 0.000 0.279 133 V C 0.348 176.469 176.094 0.045 0.000 1.314 133 V CA 0.361 62.696 62.300 0.058 0.000 1.125 133 V CB 0.100 31.959 31.823 0.060 0.000 0.907 133 V HN 0.398 nan 8.190 nan 0.000 0.434 134 D N -0.662 119.766 120.400 0.048 0.000 2.769 134 D HA 0.170 4.810 4.640 0.000 0.000 0.309 134 D C -1.290 175.034 176.300 0.040 0.000 1.315 134 D CA -0.619 53.402 54.000 0.036 0.000 0.780 134 D CB 1.196 42.015 40.800 0.031 0.000 1.312 134 D HN 0.072 nan 8.370 nan 0.000 0.437 135 N N 1.389 120.108 118.700 0.031 0.000 2.414 135 N HA 0.077 4.817 4.740 0.000 0.000 0.268 135 N C -0.677 174.856 175.510 0.038 0.000 1.286 135 N CA 0.856 53.925 53.050 0.033 0.000 0.896 135 N CB -0.008 38.493 38.487 0.023 0.000 1.093 135 N HN 0.394 nan 8.380 nan 0.000 0.480 136 D N 0.958 121.386 120.400 0.047 0.000 2.699 136 D HA -0.188 4.452 4.640 0.000 0.000 0.239 136 D C -0.824 175.510 176.300 0.056 0.000 1.136 136 D CA 0.982 55.013 54.000 0.051 0.000 0.668 136 D CB -0.921 39.904 40.800 0.041 0.000 1.060 136 D HN 0.620 nan 8.370 nan 0.000 0.429 137 E N 0.277 120.516 120.200 0.065 0.000 2.343 137 E HA 0.205 4.555 4.350 0.000 0.000 0.260 137 E C -0.337 176.319 176.600 0.094 0.000 0.908 137 E CA -1.004 55.438 56.400 0.070 0.000 0.814 137 E CB 0.999 30.733 29.700 0.057 0.000 1.302 137 E HN -0.016 nan 8.360 nan 0.000 0.408 138 R N 1.549 122.117 120.500 0.114 0.000 2.590 138 R HA 0.135 4.475 4.340 0.000 0.000 0.274 138 R C 0.146 176.546 176.300 0.168 0.000 1.061 138 R CA -0.773 55.422 56.100 0.158 0.000 1.081 138 R CB 0.090 30.504 30.300 0.189 0.000 0.984 138 R HN 0.440 nan 8.270 nan 0.000 0.448 139 L N 4.961 126.310 121.223 0.211 0.000 2.660 139 L HA 0.048 4.388 4.340 0.000 0.000 0.272 139 L C -2.053 174.969 176.870 0.253 0.000 1.194 139 L CA -0.573 54.408 54.840 0.235 0.000 0.945 139 L CB -0.150 42.095 42.059 0.309 0.000 1.212 139 L HN 0.457 nan 8.230 nan 0.000 0.490 140 P HA 0.328 nan 4.420 nan 0.000 0.276 140 P C -2.649 174.417 177.300 -0.390 0.000 1.252 140 P CA -1.493 61.571 63.100 -0.060 0.000 0.802 140 P CB -0.070 31.601 31.700 -0.048 0.000 1.035 141 P HA 0.075 nan 4.420 nan 0.000 0.267 141 P C -1.810 175.229 177.300 -0.435 0.000 1.200 141 P CA -0.677 61.780 63.100 -1.072 0.000 0.772 141 P CB -0.818 30.495 31.700 -0.644 0.000 0.855 142 P HA 0.214 nan 4.420 nan 0.000 0.253 142 P C -0.751 176.606 177.300 0.095 0.000 1.508 142 P CA -0.401 62.559 63.100 -0.233 0.000 0.883 142 P CB -0.621 30.941 31.700 -0.230 0.000 1.519 143 F N -1.261 118.836 119.950 0.244 0.000 2.807 143 F HA -0.148 4.379 4.527 0.000 0.000 0.297 143 F C -1.814 174.214 175.800 0.381 0.000 1.024 143 F CA -0.864 57.299 58.000 0.271 0.000 1.008 143 F CB -2.508 36.604 39.000 0.186 0.000 1.142 143 F HN 0.180 nan 8.300 nan 0.000 0.829 144 P HA 0.300 nan 4.420 nan 0.000 0.278 144 P C 0.010 177.425 177.300 0.192 0.000 1.238 144 P CA -0.490 62.758 63.100 0.247 0.000 0.794 144 P CB 1.831 33.619 31.700 0.146 0.000 0.955 145 L N 3.084 124.325 121.223 0.030 0.000 2.456 145 L HA 0.165 4.505 4.340 0.000 0.000 0.272 145 L C 0.283 176.966 176.870 -0.312 0.000 1.189 145 L CA 0.891 55.400 54.840 -0.552 0.000 0.846 145 L CB -0.227 41.445 42.059 -0.646 0.000 1.111 145 L HN 0.312 nan 8.230 nan 0.000 0.475 146 K N 3.743 123.924 120.400 -0.366 0.000 2.267 146 K HA 0.475 4.795 4.320 0.000 0.000 0.246 146 K C -1.230 175.262 176.600 -0.182 0.000 0.954 146 K CA -0.797 55.391 56.287 -0.166 0.000 0.824 146 K CB 1.975 34.423 32.500 -0.088 0.000 1.167 146 K HN 0.764 nan 8.250 nan 0.000 0.431 147 Q N 0.040 119.827 119.800 -0.023 0.000 2.413 147 Q HA 0.746 5.086 4.340 0.000 0.000 0.276 147 Q C -1.490 174.634 176.000 0.208 0.000 1.099 147 Q CA -1.042 54.791 55.803 0.050 0.000 0.814 147 Q CB 2.456 31.345 28.738 0.252 0.000 1.379 147 Q HN 0.281 nan 8.270 nan 0.000 0.436 148 V N 1.013 121.054 119.914 0.212 0.000 2.817 148 V HA 0.372 4.492 4.120 0.000 0.000 0.303 148 V C -1.523 174.366 176.094 -0.343 0.000 1.151 148 V CA -0.733 61.575 62.300 0.014 0.000 0.929 148 V CB 2.254 34.053 31.823 -0.041 0.000 1.030 148 V HN 0.870 nan 8.190 nan 0.000 0.427 149 K N 5.135 124.986 120.400 -0.916 0.000 2.339 149 K HA 0.643 4.963 4.320 0.000 0.000 0.286 149 K C -0.812 175.471 176.600 -0.528 0.000 1.050 149 K CA -0.241 55.325 56.287 -1.202 0.000 0.956 149 K CB 1.089 32.770 32.500 -1.365 0.000 0.990 149 K HN 0.730 nan 8.250 nan 0.000 0.475 150 V N 2.700 122.375 119.914 -0.399 0.000 2.588 150 V HA 0.555 4.675 4.120 0.000 0.000 0.304 150 V C -2.516 173.471 176.094 -0.178 0.000 1.042 150 V CA -2.522 59.645 62.300 -0.222 0.000 0.877 150 V CB 1.253 32.985 31.823 -0.153 0.000 0.996 150 V HN 0.784 nan 8.190 nan 0.000 0.425 151 P HA 0.328 nan 4.420 nan 0.000 0.276 151 P C -0.140 177.121 177.300 -0.064 0.000 1.243 151 P CA -0.150 62.901 63.100 -0.081 0.000 0.768 151 P CB 1.041 32.707 31.700 -0.056 0.000 0.856 152 I N 4.159 124.696 120.570 -0.055 0.000 2.752 152 I HA 0.080 4.251 4.170 0.000 0.000 0.287 152 I C 0.987 177.102 176.117 -0.003 0.000 1.188 152 I CA 0.440 61.717 61.300 -0.037 0.000 1.427 152 I CB 0.028 38.025 38.000 -0.006 0.000 1.365 152 I HN 0.441 nan 8.210 nan 0.000 0.585 153 M N 5.804 125.410 119.600 0.009 0.000 2.190 153 M HA 0.272 4.752 4.480 0.000 0.000 0.312 153 M C -0.089 176.239 176.300 0.047 0.000 0.990 153 M CA -0.781 54.537 55.300 0.030 0.000 0.927 153 M CB 1.465 34.086 32.600 0.035 0.000 1.571 153 M HN 0.599 nan 8.290 nan 0.000 0.427 154 E N 4.247 124.483 120.200 0.060 0.000 2.653 154 E HA -0.133 4.217 4.350 0.000 0.000 0.264 154 E C -0.134 176.525 176.600 0.098 0.000 0.949 154 E CA 0.979 57.429 56.400 0.084 0.000 0.953 154 E CB 0.349 30.100 29.700 0.084 0.000 0.925 154 E HN 0.869 nan 8.360 nan 0.000 0.475 155 N N 2.167 120.933 118.700 0.111 0.000 2.094 155 N HA -0.241 4.499 4.740 0.000 0.000 0.191 155 N C 1.087 176.622 175.510 0.041 0.000 1.023 155 N CA 1.554 54.642 53.050 0.063 0.000 0.857 155 N CB -0.202 38.313 38.487 0.046 0.000 1.013 155 N HN 0.586 nan 8.380 nan 0.000 0.426 156 H N 0.518 119.614 119.070 0.042 0.000 2.357 156 H HA 0.038 4.594 4.556 0.000 0.000 0.301 156 H C 2.024 177.384 175.328 0.053 0.000 1.082 156 H CA 0.765 56.840 56.048 0.045 0.000 1.342 156 H CB 0.032 29.814 29.762 0.033 0.000 1.389 156 H HN 0.163 nan 8.280 nan 0.000 0.511 157 I N -0.266 120.408 120.570 0.173 0.000 2.226 157 I HA -0.297 3.873 4.170 0.000 0.000 0.245 157 I C 2.705 178.888 176.117 0.110 0.000 1.100 157 I CA 0.907 62.276 61.300 0.115 0.000 1.374 157 I CB -1.265 36.785 38.000 0.085 0.000 1.057 157 I HN 0.418 nan 8.210 nan 0.000 0.413 158 c N 0.921 119.583 118.600 0.103 0.000 2.446 158 c HA -0.173 4.397 4.570 0.000 0.000 0.277 158 c C 2.657 176.848 174.090 0.168 0.000 1.275 158 c CA 1.141 57.541 56.329 0.118 0.000 1.727 158 c CB -0.933 41.615 42.510 0.063 0.000 2.010 158 c HN 0.498 nan 8.230 nan 0.000 0.486 159 D N 0.249 120.716 120.400 0.111 0.000 2.178 159 D HA -0.050 4.590 4.640 0.000 0.000 0.201 159 D C 2.183 178.679 176.300 0.327 0.000 0.980 159 D CA 1.552 55.652 54.000 0.167 0.000 0.842 159 D CB -0.105 40.743 40.800 0.080 0.000 0.948 159 D HN 0.576 nan 8.370 nan 0.000 0.472 160 A N 0.414 123.365 122.820 0.218 0.000 1.897 160 A HA -0.100 4.221 4.320 0.000 0.000 0.215 160 A C 2.109 179.813 177.584 0.199 0.000 1.181 160 A CA 0.912 53.068 52.037 0.198 0.000 0.620 160 A CB -0.265 18.797 19.000 0.103 0.000 0.821 160 A HN -0.001 nan 8.150 nan 0.000 0.443 161 K N -0.701 119.794 120.400 0.159 0.000 2.059 161 K HA -0.198 4.122 4.320 0.000 0.000 0.212 161 K C 1.665 178.306 176.600 0.068 0.000 1.050 161 K CA 1.722 58.066 56.287 0.094 0.000 0.927 161 K CB -0.730 31.819 32.500 0.082 0.000 0.714 161 K HN 0.647 nan 8.250 nan 0.000 0.447 162 Y N 0.389 120.709 120.300 0.034 0.000 2.421 162 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 162 Y C 2.008 177.855 175.900 -0.089 0.000 1.136 162 Y CA 1.307 59.386 58.100 -0.034 0.000 1.255 162 Y CB -0.202 38.220 38.460 -0.063 0.000 0.991 162 Y HN 0.298 nan 8.280 nan 0.000 0.552 163 H N -1.109 118.031 119.070 0.117 0.000 2.548 163 H HA 0.141 4.697 4.556 0.000 0.000 0.268 163 H C 0.184 175.513 175.328 0.003 0.000 0.975 163 H CA 0.076 56.162 56.048 0.064 0.000 1.195 163 H CB -0.108 29.692 29.762 0.063 0.000 1.397 163 H HN 0.062 nan 8.280 nan 0.000 0.572 164 L N 0.611 121.876 121.223 0.070 0.000 2.477 164 L HA 0.150 4.490 4.340 0.000 0.000 0.272 164 L C 1.188 178.023 176.870 -0.059 0.000 1.157 164 L CA 0.364 55.204 54.840 -0.000 0.000 0.889 164 L CB 0.524 42.572 42.059 -0.017 0.000 1.158 164 L HN 0.486 nan 8.230 nan 0.000 0.473 165 G N 2.500 111.254 108.800 -0.077 0.000 2.147 165 G HA2 -0.144 3.817 3.960 0.000 0.000 0.244 165 G HA3 -0.144 3.817 3.960 0.000 0.000 0.244 165 G C 0.066 174.862 174.900 -0.173 0.000 1.005 165 G CA 0.061 45.085 45.100 -0.127 0.000 0.713 165 G HN 0.963 nan 8.290 nan 0.000 0.515 166 A N -1.412 121.320 122.820 -0.147 0.000 2.384 166 A HA 0.842 5.162 4.320 0.000 0.000 0.312 166 A C 0.314 177.811 177.584 -0.145 0.000 1.113 166 A CA -0.496 51.464 52.037 -0.130 0.000 0.779 166 A CB 0.856 19.827 19.000 -0.048 0.000 1.307 166 A HN 0.438 nan 8.150 nan 0.000 0.436 167 Y N 0.515 120.835 120.300 0.034 0.000 2.517 167 Y HA 0.048 4.598 4.550 0.000 0.000 0.281 167 Y C 1.303 177.242 175.900 0.066 0.000 1.125 167 Y CA 0.944 59.069 58.100 0.042 0.000 1.283 167 Y CB -0.027 38.449 38.460 0.027 0.000 1.042 167 Y HN 0.542 nan 8.280 nan 0.000 0.547 168 T N 1.100 115.777 114.554 0.205 0.000 2.888 168 T HA 0.249 4.599 4.350 0.000 0.000 0.301 168 T C 0.892 175.762 174.700 0.284 0.000 1.001 168 T CA -0.024 62.191 62.100 0.191 0.000 1.147 168 T CB 0.635 69.555 68.868 0.088 0.000 0.931 168 T HN 0.427 nan 8.240 nan 0.000 0.541 169 G N 1.961 110.888 108.800 0.210 0.000 2.414 169 G HA2 0.013 3.974 3.960 0.000 0.000 0.236 169 G HA3 0.013 3.974 3.960 0.000 0.000 0.236 169 G C 0.773 175.750 174.900 0.128 0.000 1.293 169 G CA -0.579 44.613 45.100 0.153 0.000 0.869 169 G HN 0.743 nan 8.290 nan 0.000 0.556 170 D N 0.691 121.073 120.400 -0.031 0.000 2.309 170 D HA -0.129 4.511 4.640 0.000 0.000 0.212 170 D C 1.928 178.104 176.300 -0.206 0.000 0.968 170 D CA 1.319 55.141 54.000 -0.296 0.000 0.882 170 D CB 0.217 40.909 40.800 -0.180 0.000 0.918 170 D HN 0.698 nan 8.370 nan 0.000 0.503 171 D N 0.189 120.558 120.400 -0.051 0.000 2.323 171 D HA -0.071 4.569 4.640 0.000 0.000 0.209 171 D C 0.702 177.023 176.300 0.035 0.000 0.973 171 D CA 0.097 54.091 54.000 -0.010 0.000 0.874 171 D CB 0.164 40.970 40.800 0.010 0.000 0.930 171 D HN -0.054 nan 8.370 nan 0.000 0.521 172 V N 2.289 122.261 119.914 0.097 0.000 2.461 172 V HA 0.211 4.331 4.120 0.000 0.000 0.275 172 V C 0.617 176.853 176.094 0.236 0.000 1.047 172 V CA -0.832 61.557 62.300 0.148 0.000 0.955 172 V CB 0.957 32.879 31.823 0.165 0.000 0.988 172 V HN 0.201 nan 8.190 nan 0.000 0.471 173 R N 4.694 125.281 120.500 0.144 0.000 2.312 173 R HA 0.632 4.973 4.340 0.000 0.000 0.311 173 R C -0.234 176.131 176.300 0.108 0.000 1.004 173 R CA -0.621 55.572 56.100 0.155 0.000 0.902 173 R CB 1.247 31.579 30.300 0.054 0.000 1.073 173 R HN 0.564 nan 8.270 nan 0.000 0.457 174 I N 2.100 122.734 120.570 0.108 0.000 2.729 174 I HA 0.013 4.183 4.170 0.000 0.000 0.256 174 I C 0.207 176.350 176.117 0.043 0.000 1.115 174 I CA 0.116 61.445 61.300 0.048 0.000 1.446 174 I CB 0.571 38.566 38.000 -0.010 0.000 1.176 174 I HN 0.362 nan 8.210 nan 0.000 0.446 175 V N 4.322 124.216 119.914 -0.033 0.000 2.389 175 V HA 0.222 4.342 4.120 0.000 0.000 0.264 175 V C 0.336 176.408 176.094 -0.037 0.000 1.049 175 V CA -0.548 61.710 62.300 -0.069 0.000 0.932 175 V CB 0.189 31.923 31.823 -0.148 0.000 1.011 175 V HN 0.193 nan 8.190 nan 0.000 0.475 176 R N 2.809 123.303 120.500 -0.009 0.000 2.546 176 R HA 0.303 4.643 4.340 0.000 0.000 0.266 176 R C 0.613 176.876 176.300 -0.060 0.000 1.086 176 R CA -0.691 55.388 56.100 -0.035 0.000 1.160 176 R CB 0.680 30.957 30.300 -0.038 0.000 1.138 176 R HN 0.583 nan 8.270 nan 0.000 0.567 177 D N 0.894 121.254 120.400 -0.067 0.000 2.264 177 D HA -0.131 4.510 4.640 0.000 0.000 0.208 177 D C 0.889 177.108 176.300 -0.135 0.000 0.966 177 D CA 1.179 55.165 54.000 -0.023 0.000 0.864 177 D CB -0.038 40.819 40.800 0.095 0.000 0.933 177 D HN 0.537 nan 8.370 nan 0.000 0.499 178 D N -0.489 119.639 120.400 -0.453 0.000 2.328 178 D HA -0.026 4.614 4.640 0.000 0.000 0.226 178 D C 0.621 176.833 176.300 -0.147 0.000 1.066 178 D CA 0.013 53.615 54.000 -0.662 0.000 0.861 178 D CB 0.001 40.145 40.800 -1.093 0.000 0.912 178 D HN 0.154 nan 8.370 nan 0.000 0.521 179 M N 0.199 119.766 119.600 -0.055 0.000 2.777 179 M HA 0.550 5.030 4.480 0.000 0.000 0.307 179 M C -0.996 175.326 176.300 0.036 0.000 1.228 179 M CA -1.040 54.276 55.300 0.027 0.000 0.871 179 M CB 3.224 35.848 32.600 0.040 0.000 1.721 179 M HN -0.037 nan 8.290 nan 0.000 0.487 180 L N 0.032 121.287 121.223 0.053 0.000 2.513 180 L HA 0.621 4.961 4.340 0.000 0.000 0.261 180 L C -1.938 174.972 176.870 0.068 0.000 0.945 180 L CA -0.547 54.325 54.840 0.054 0.000 0.848 180 L CB 1.774 43.863 42.059 0.050 0.000 1.334 180 L HN 0.792 nan 8.230 nan 0.000 0.407 181 c N 3.939 122.557 118.600 0.029 0.000 2.341 181 c HA 0.988 5.558 4.570 0.000 0.000 0.338 181 c C 0.497 174.603 174.090 0.028 0.000 1.257 181 c CA -0.145 56.210 56.329 0.042 0.000 1.883 181 c CB 0.414 42.931 42.510 0.011 0.000 2.334 181 c HN 0.914 nan 8.230 nan 0.000 0.524 182 A N 2.167 125.039 122.820 0.087 0.000 2.594 182 A HA 0.993 5.313 4.320 0.000 0.000 0.291 182 A C -0.247 177.375 177.584 0.063 0.000 1.105 182 A CA 0.321 52.358 52.037 -0.001 0.000 0.694 182 A CB 0.989 19.858 19.000 -0.218 0.000 1.291 182 A HN 2.539 nan 8.150 nan 0.000 0.410 183 G N 0.408 109.207 108.800 -0.002 0.000 2.707 183 G HA2 0.352 4.312 3.960 0.000 0.000 0.686 183 G HA3 0.352 4.312 3.960 0.000 0.000 0.686 183 G C -0.708 174.188 174.900 -0.007 0.000 1.315 183 G CA 0.355 45.453 45.100 -0.003 0.000 0.832 183 G HN 2.422 nan 8.290 nan 0.000 0.573 184 N N -2.816 115.873 118.700 -0.018 0.000 3.600 184 N HA 0.630 5.370 4.740 0.000 0.000 0.348 184 N C 0.940 176.437 175.510 -0.022 0.000 1.649 184 N CA 0.500 53.538 53.050 -0.020 0.000 0.710 184 N CB 0.112 38.584 38.487 -0.025 0.000 2.380 184 N HN 0.525 nan 8.380 nan 0.000 0.631 185 T N -1.138 113.401 114.554 -0.024 0.000 3.088 185 T HA 0.126 4.476 4.350 0.000 0.000 0.259 185 T C 1.209 175.897 174.700 -0.019 0.000 1.122 185 T CA 0.757 62.842 62.100 -0.024 0.000 1.095 185 T CB -0.220 68.633 68.868 -0.025 0.000 0.930 185 T HN 0.451 nan 8.240 nan 0.000 0.508 186 R N 0.247 120.735 120.500 -0.021 0.000 2.344 186 R HA 0.236 4.576 4.340 0.000 0.000 0.209 186 R C -0.102 176.184 176.300 -0.022 0.000 0.886 186 R CA 0.054 56.142 56.100 -0.019 0.000 1.040 186 R CB 0.570 30.859 30.300 -0.020 0.000 1.114 186 R HN 0.100 nan 8.270 nan 0.000 0.547 187 R N 0.597 121.079 120.500 -0.030 0.000 2.514 187 R HA 0.320 4.660 4.340 0.000 0.000 0.296 187 R C -1.774 174.509 176.300 -0.028 0.000 1.012 187 R CA -0.733 55.343 56.100 -0.040 0.000 0.897 187 R CB 1.856 32.111 30.300 -0.074 0.000 1.184 187 R HN 0.002 nan 8.270 nan 0.000 0.440 188 D N 0.512 120.903 120.400 -0.014 0.000 2.755 188 D HA 0.168 4.808 4.640 0.000 0.000 0.277 188 D C -1.093 175.216 176.300 0.015 0.000 1.261 188 D CA -0.259 53.747 54.000 0.009 0.000 0.759 188 D CB 1.920 42.721 40.800 0.001 0.000 1.279 188 D HN 0.398 nan 8.370 nan 0.000 0.420 189 S N -0.433 115.283 115.700 0.026 0.000 2.690 189 S HA 0.841 5.311 4.470 0.000 0.000 0.291 189 S C -0.201 174.399 174.600 -0.001 0.000 1.138 189 S CA -0.520 57.688 58.200 0.014 0.000 1.013 189 S CB 1.698 64.905 63.200 0.012 0.000 1.053 189 S HN 0.665 nan 8.310 nan 0.000 0.539 190 c N 0.004 118.616 118.600 0.019 0.000 3.340 190 c HA 0.514 5.084 4.570 0.000 0.000 0.333 190 c C -0.642 173.490 174.090 0.070 0.000 1.464 190 c CA -0.518 55.833 56.329 0.037 0.000 1.337 190 c CB 1.380 43.917 42.510 0.045 0.000 1.740 190 c HN 1.100 nan 8.230 nan 0.000 0.450 191 Q N 0.562 120.413 119.800 0.086 0.000 2.398 191 Q HA 0.322 4.662 4.340 0.000 0.000 0.329 191 Q C 1.173 177.269 176.000 0.160 0.000 1.079 191 Q CA 2.005 57.880 55.803 0.120 0.000 1.041 191 Q CB 0.058 28.863 28.738 0.112 0.000 1.084 191 Q HN 1.581 nan 8.270 nan 0.000 0.386 192 G N 3.707 112.622 108.800 0.192 0.000 2.217 192 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 192 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 192 G C 0.363 175.435 174.900 0.286 0.000 0.990 192 G CA 0.269 45.530 45.100 0.267 0.000 0.627 192 G HN 0.769 nan 8.290 nan 0.000 0.522 193 D N 0.944 121.447 120.400 0.172 0.000 2.333 193 D HA 0.157 4.797 4.640 0.000 0.000 0.208 193 D C 1.398 177.749 176.300 0.086 0.000 0.984 193 D CA 0.722 54.791 54.000 0.114 0.000 0.873 193 D CB 0.040 40.872 40.800 0.053 0.000 0.935 193 D HN 0.370 nan 8.370 nan 0.000 0.521 194 S N -0.427 115.335 115.700 0.104 0.000 2.573 194 S HA 0.239 4.709 4.470 0.000 0.000 0.297 194 S C 1.562 176.158 174.600 -0.007 0.000 1.280 194 S CA 0.910 59.164 58.200 0.092 0.000 1.061 194 S CB 0.768 64.108 63.200 0.233 0.000 0.812 194 S HN 0.492 nan 8.310 nan 0.000 0.500 195 G N 2.104 110.882 108.800 -0.037 0.000 2.199 195 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 195 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 195 G C 0.415 175.317 174.900 0.003 0.000 0.982 195 G CA 0.036 45.097 45.100 -0.065 0.000 0.632 195 G HN 1.120 nan 8.290 nan 0.000 0.529 196 G N 0.146 108.966 108.800 0.034 0.000 2.588 196 G HA2 0.652 4.612 3.960 0.000 0.000 0.281 196 G HA3 0.652 4.612 3.960 0.000 0.000 0.281 196 G C -2.544 172.398 174.900 0.070 0.000 1.236 196 G CA -0.637 44.494 45.100 0.052 0.000 0.969 196 G HN 0.274 nan 8.290 nan 0.000 0.504 197 P HA 0.315 nan 4.420 nan 0.000 0.290 197 P C -0.836 176.470 177.300 0.010 0.000 1.276 197 P CA -0.691 62.438 63.100 0.048 0.000 0.808 197 P CB 1.655 33.409 31.700 0.090 0.000 0.966 198 L N 5.441 126.650 121.223 -0.024 0.000 2.255 198 L HA 0.425 4.765 4.340 0.000 0.000 0.289 198 L C -0.504 176.294 176.870 -0.120 0.000 1.046 198 L CA -0.571 54.179 54.840 -0.150 0.000 0.816 198 L CB 0.505 42.300 42.059 -0.441 0.000 1.197 198 L HN 0.210 nan 8.230 nan 0.000 0.427 199 V N 2.112 122.030 119.914 0.006 0.000 2.581 199 V HA 0.758 4.878 4.120 0.000 0.000 0.303 199 V C -0.399 175.938 176.094 0.403 0.000 1.041 199 V CA -0.675 61.733 62.300 0.178 0.000 0.907 199 V CB 1.278 33.285 31.823 0.307 0.000 0.994 199 V HN 0.836 nan 8.190 nan 0.000 0.442 200 c N 3.296 122.119 118.600 0.372 0.000 2.563 200 c HA 0.622 5.192 4.570 0.000 0.000 0.314 200 c C -0.014 174.182 174.090 0.176 0.000 1.199 200 c CA -0.898 55.638 56.329 0.345 0.000 1.564 200 c CB 1.296 43.906 42.510 0.167 0.000 2.173 200 c HN 1.062 nan 8.230 nan 0.000 0.485 201 K N 1.591 121.866 120.400 -0.209 0.000 2.312 201 K HA 0.566 4.886 4.320 0.000 0.000 0.287 201 K C -1.156 175.324 176.600 -0.200 0.000 1.062 201 K CA 0.006 55.939 56.287 -0.589 0.000 0.934 201 K CB 0.461 32.396 32.500 -0.943 0.000 1.027 201 K HN 0.580 nan 8.250 nan 0.000 0.478 202 V N 5.638 125.468 119.914 -0.139 0.000 2.419 202 V HA 0.165 4.286 4.120 0.000 0.000 0.287 202 V C -0.336 175.718 176.094 -0.068 0.000 1.017 202 V CA -0.902 61.368 62.300 -0.049 0.000 0.844 202 V CB 0.998 32.837 31.823 0.027 0.000 1.011 202 V HN 1.093 nan 8.190 nan 0.000 0.429 203 N N 3.677 122.337 118.700 -0.067 0.000 2.740 203 N HA -0.219 4.522 4.740 0.000 0.000 0.248 203 N C 1.012 176.477 175.510 -0.075 0.000 1.062 203 N CA 0.460 53.475 53.050 -0.058 0.000 0.704 203 N CB -0.639 37.825 38.487 -0.039 0.000 0.968 203 N HN 1.421 nan 8.380 nan 0.000 0.547 204 G N -1.112 107.614 108.800 -0.124 0.000 2.176 204 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 204 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 204 G C -0.048 174.764 174.900 -0.148 0.000 1.024 204 G CA 0.757 45.771 45.100 -0.144 0.000 0.755 204 G HN 0.423 nan 8.290 nan 0.000 0.507 205 T N -0.306 114.144 114.554 -0.172 0.000 2.881 205 T HA 0.465 4.815 4.350 0.000 0.000 0.290 205 T C -0.334 174.287 174.700 -0.132 0.000 1.000 205 T CA -0.495 61.550 62.100 -0.092 0.000 0.978 205 T CB 1.008 69.875 68.868 -0.002 0.000 0.997 205 T HN 0.320 nan 8.240 nan 0.000 0.443 206 W N 3.863 125.223 121.300 0.100 0.000 2.356 206 W HA 0.512 5.172 4.660 0.000 0.000 0.311 206 W C -0.161 176.340 176.519 -0.030 0.000 1.328 206 W CA -0.659 56.736 57.345 0.084 0.000 1.251 206 W CB 0.278 29.836 29.460 0.164 0.000 1.280 206 W HN 0.288 nan 8.180 nan 0.000 0.524 207 L N 2.848 124.209 121.223 0.230 0.000 2.346 207 L HA 0.349 4.689 4.340 0.000 0.000 0.274 207 L C 0.125 177.029 176.870 0.056 0.000 1.007 207 L CA -1.233 53.688 54.840 0.135 0.000 0.818 207 L CB 1.864 44.064 42.059 0.235 0.000 1.284 207 L HN 0.316 nan 8.230 nan 0.000 0.424 208 Q N 1.449 121.233 119.800 -0.027 0.000 2.406 208 Q HA 0.304 4.644 4.340 0.000 0.000 0.242 208 Q C 0.408 176.358 176.000 -0.084 0.000 1.036 208 Q CA -0.159 55.593 55.803 -0.085 0.000 0.904 208 Q CB 1.564 30.234 28.738 -0.113 0.000 1.244 208 Q HN 0.847 nan 8.270 nan 0.000 0.478 209 A N 3.400 126.043 122.820 -0.295 0.000 1.970 209 A HA 0.262 4.582 4.320 0.000 0.000 0.216 209 A C 0.816 178.262 177.584 -0.229 0.000 1.170 209 A CA 1.130 52.836 52.037 -0.553 0.000 0.645 209 A CB 0.187 18.335 19.000 -1.420 0.000 0.816 209 A HN 0.716 nan 8.150 nan 0.000 0.447 210 G N -2.153 106.547 108.800 -0.165 0.000 2.690 210 G HA2 0.509 4.469 3.960 0.000 0.000 0.291 210 G HA3 0.509 4.469 3.960 0.000 0.000 0.291 210 G C -1.565 173.393 174.900 0.097 0.000 1.403 210 G CA -0.325 44.769 45.100 -0.010 0.000 0.864 210 G HN 0.275 nan 8.290 nan 0.000 0.480 211 V N 0.602 120.623 119.914 0.178 0.000 2.459 211 V HA 0.370 4.490 4.120 0.000 0.000 0.295 211 V C 0.390 176.601 176.094 0.194 0.000 1.029 211 V CA -0.771 61.622 62.300 0.154 0.000 0.874 211 V CB 1.654 33.521 31.823 0.073 0.000 0.985 211 V HN 0.605 nan 8.190 nan 0.000 0.438 212 V N 4.021 124.020 119.914 0.142 0.000 2.493 212 V HA 0.091 4.211 4.120 0.000 0.000 0.292 212 V C 1.084 177.153 176.094 -0.042 0.000 1.016 212 V CA 1.333 63.577 62.300 -0.094 0.000 1.097 212 V CB 0.797 32.595 31.823 -0.041 0.000 0.947 212 V HN 1.107 nan 8.190 nan 0.000 0.479 213 S N 4.976 120.606 115.700 -0.117 0.000 3.249 213 S HA 0.348 4.818 4.470 0.000 0.000 0.237 213 S C -0.040 174.720 174.600 0.267 0.000 1.007 213 S CA 0.163 58.468 58.200 0.174 0.000 0.811 213 S CB 0.547 63.883 63.200 0.227 0.000 0.832 213 S HN 0.893 nan 8.310 nan 0.000 0.573 214 W N -0.041 121.161 121.300 -0.162 0.000 2.826 214 W HA 0.613 5.273 4.660 0.000 0.000 0.410 214 W C -0.530 175.915 176.519 -0.124 0.000 1.128 214 W CA -0.370 56.885 57.345 -0.151 0.000 1.176 214 W CB 0.241 29.610 29.460 -0.151 0.000 1.475 214 W HN 0.678 nan 8.180 nan 0.000 0.588 215 G N 0.108 108.951 108.800 0.072 0.000 2.328 215 G HA2 0.319 4.279 3.960 0.000 0.000 0.295 215 G HA3 0.319 4.279 3.960 0.000 0.000 0.295 215 G C -2.193 172.833 174.900 0.210 0.000 1.413 215 G CA -1.016 44.014 45.100 -0.117 0.000 0.817 215 G HN 0.524 nan 8.290 nan 0.000 0.546 216 E N 0.570 120.887 120.200 0.194 0.000 1.963 216 E HA 0.474 4.824 4.350 0.000 0.000 0.274 216 E C 0.978 177.604 176.600 0.044 0.000 1.061 216 E CA 0.969 57.459 56.400 0.149 0.000 0.847 216 E CB 0.343 30.095 29.700 0.088 0.000 1.083 216 E HN 1.534 nan 8.360 nan 0.000 0.402 217 G N 2.340 111.172 108.800 0.053 0.000 2.692 217 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 217 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 217 G C -0.430 174.477 174.900 0.011 0.000 1.340 217 G CA -0.306 44.809 45.100 0.025 0.000 0.896 217 G HN 0.631 nan 8.290 nan 0.000 0.570 218 c N -0.203 118.400 118.600 0.004 0.000 2.441 218 c HA 0.828 5.398 4.570 0.000 0.000 0.318 218 c C 1.170 175.255 174.090 -0.008 0.000 1.222 218 c CA 0.603 56.932 56.329 -0.001 0.000 1.474 218 c CB 0.387 42.904 42.510 0.012 0.000 2.125 218 c HN 2.637 nan 8.230 nan 0.000 0.479 219 A N 2.657 125.469 122.820 -0.014 0.000 2.704 219 A HA -0.180 4.140 4.320 0.000 0.000 0.299 219 A C 0.204 177.771 177.584 -0.028 0.000 1.507 219 A CA 0.929 52.955 52.037 -0.019 0.000 0.776 219 A CB -1.251 17.742 19.000 -0.012 0.000 1.027 219 A HN 0.841 nan 8.150 nan 0.000 0.475 220 Q N -0.934 118.840 119.800 -0.043 0.000 2.230 220 Q HA 0.428 4.768 4.340 0.000 0.000 0.253 220 Q C -2.517 173.435 176.000 -0.080 0.000 0.919 220 Q CA -2.156 53.613 55.803 -0.057 0.000 0.908 220 Q CB 0.666 29.364 28.738 -0.066 0.000 1.245 220 Q HN 0.340 nan 8.270 nan 0.000 0.437 221 P HA -0.124 nan 4.420 nan 0.000 0.257 221 P C -0.506 176.726 177.300 -0.114 0.000 1.162 221 P CA 0.811 63.866 63.100 -0.074 0.000 0.762 221 P CB 0.000 31.664 31.700 -0.061 0.000 0.753 222 N N 0.751 119.388 118.700 -0.106 0.000 2.741 222 N HA -0.211 4.529 4.740 0.000 0.000 0.251 222 N C -0.386 174.949 175.510 -0.292 0.000 1.112 222 N CA 0.275 53.240 53.050 -0.142 0.000 0.750 222 N CB -0.686 37.725 38.487 -0.127 0.000 1.119 222 N HN 0.390 nan 8.380 nan 0.000 0.561 223 R N -0.486 119.847 120.500 -0.279 0.000 2.629 223 R HA 0.314 4.654 4.340 0.000 0.000 0.277 223 R C -2.669 173.575 176.300 -0.094 0.000 1.637 223 R CA -1.503 54.324 56.100 -0.454 0.000 1.663 223 R CB 0.541 30.586 30.300 -0.425 0.000 1.228 223 R HN 0.129 nan 8.270 nan 0.000 0.632 224 P HA 0.005 nan 4.420 nan 0.000 0.270 224 P C 0.616 177.951 177.300 0.058 0.000 1.227 224 P CA 0.014 63.160 63.100 0.076 0.000 0.788 224 P CB 0.656 32.414 31.700 0.096 0.000 0.926 225 G N 1.538 110.346 108.800 0.014 0.000 2.441 225 G HA2 0.351 4.311 3.960 0.000 0.000 0.243 225 G HA3 0.351 4.311 3.960 0.000 0.000 0.243 225 G C -0.486 174.304 174.900 -0.182 0.000 1.281 225 G CA -0.218 44.818 45.100 -0.106 0.000 0.854 225 G HN 0.319 nan 8.290 nan 0.000 0.560 226 I N 1.315 121.555 120.570 -0.551 0.000 2.460 226 I HA 0.433 4.603 4.170 0.000 0.000 0.298 226 I C -0.735 175.051 176.117 -0.552 0.000 0.989 226 I CA -1.243 59.711 61.300 -0.577 0.000 1.173 226 I CB 1.255 38.533 38.000 -1.204 0.000 1.338 226 I HN 0.363 nan 8.210 nan 0.000 0.456 227 Y N 1.941 122.143 120.300 -0.163 0.000 2.536 227 Y HA 0.389 4.939 4.550 0.000 0.000 0.347 227 Y C 0.611 176.513 175.900 0.003 0.000 1.000 227 Y CA -0.911 57.155 58.100 -0.056 0.000 1.051 227 Y CB 1.657 40.078 38.460 -0.065 0.000 1.259 227 Y HN 0.406 nan 8.280 nan 0.000 0.468 228 T N 2.810 117.473 114.554 0.183 0.000 2.834 228 T HA 0.167 4.517 4.350 0.000 0.000 0.298 228 T C 0.142 174.950 174.700 0.179 0.000 0.966 228 T CA -0.496 61.700 62.100 0.160 0.000 1.141 228 T CB 0.091 69.021 68.868 0.104 0.000 0.905 228 T HN 0.391 nan 8.240 nan 0.000 0.535 229 R N 3.494 124.099 120.500 0.175 0.000 2.288 229 R HA 0.183 4.523 4.340 0.000 0.000 0.330 229 R C 1.024 177.474 176.300 0.250 0.000 1.069 229 R CA -0.275 55.931 56.100 0.177 0.000 0.941 229 R CB 0.105 30.499 30.300 0.156 0.000 0.998 229 R HN 0.520 nan 8.270 nan 0.000 0.452 230 V N 3.409 123.451 119.914 0.214 0.000 2.343 230 V HA -0.288 3.832 4.120 0.000 0.000 0.247 230 V C 2.310 178.552 176.094 0.246 0.000 1.051 230 V CA 2.432 64.873 62.300 0.235 0.000 1.036 230 V CB -0.659 31.260 31.823 0.160 0.000 0.654 230 V HN 0.972 nan 8.190 nan 0.000 0.451 231 T N -1.882 112.812 114.554 0.233 0.000 2.778 231 T HA -0.334 4.016 4.350 0.000 0.000 0.269 231 T C 1.815 176.586 174.700 0.119 0.000 1.050 231 T CA 2.059 64.265 62.100 0.177 0.000 1.137 231 T CB -0.657 68.309 68.868 0.164 0.000 0.860 231 T HN 0.504 nan 8.240 nan 0.000 0.468 232 Y N 1.107 121.383 120.300 -0.039 0.000 2.439 232 Y HA 0.063 4.613 4.550 0.000 0.000 0.292 232 Y C 1.043 176.667 175.900 -0.460 0.000 1.130 232 Y CA 0.358 58.291 58.100 -0.279 0.000 1.254 232 Y CB -0.042 38.164 38.460 -0.423 0.000 1.000 232 Y HN 0.280 nan 8.280 nan 0.000 0.554 233 Y N -1.484 118.982 120.300 0.277 0.000 2.584 233 Y HA 0.172 4.723 4.550 0.000 0.000 0.254 233 Y C 1.564 177.608 175.900 0.240 0.000 1.177 233 Y CA -0.490 57.780 58.100 0.282 0.000 1.216 233 Y CB -0.274 38.336 38.460 0.250 0.000 1.172 233 Y HN -0.011 nan 8.280 nan 0.000 0.529 234 L N -0.081 121.261 121.223 0.198 0.000 2.021 234 L HA -0.323 4.017 4.340 0.000 0.000 0.215 234 L C 1.738 178.628 176.870 0.033 0.000 1.074 234 L CA 1.723 56.584 54.840 0.035 0.000 0.760 234 L CB -0.210 41.900 42.059 0.084 0.000 0.889 234 L HN 0.242 nan 8.230 nan 0.000 0.433 235 D N -1.256 119.243 120.400 0.165 0.000 2.097 235 D HA -0.245 4.395 4.640 0.000 0.000 0.195 235 D C 1.629 178.065 176.300 0.227 0.000 0.989 235 D CA 1.215 55.329 54.000 0.191 0.000 0.827 235 D CB -0.426 40.463 40.800 0.148 0.000 0.966 235 D HN 0.433 nan 8.370 nan 0.000 0.456 236 W N 1.796 123.195 121.300 0.164 0.000 2.318 236 W HA -0.175 4.485 4.660 0.000 0.000 0.313 236 W C 2.155 178.799 176.519 0.208 0.000 1.221 236 W CA 1.423 58.900 57.345 0.221 0.000 1.266 236 W CB -0.470 29.233 29.460 0.404 0.000 1.150 236 W HN -0.109 nan 8.180 nan 0.000 0.496 237 I N -0.757 119.925 120.570 0.187 0.000 2.226 237 I HA -0.352 3.819 4.170 0.000 0.000 0.245 237 I C 2.001 177.963 176.117 -0.258 0.000 1.100 237 I CA 1.899 63.123 61.300 -0.126 0.000 1.374 237 I CB -0.892 37.059 38.000 -0.083 0.000 1.057 237 I HN 0.045 nan 8.210 nan 0.000 0.413 238 H N -1.374 117.650 119.070 -0.077 0.000 2.547 238 H HA -0.100 4.456 4.556 0.000 0.000 0.272 238 H C 1.998 177.181 175.328 -0.241 0.000 0.989 238 H CA 0.322 56.281 56.048 -0.148 0.000 1.214 238 H CB 0.010 29.729 29.762 -0.072 0.000 1.389 238 H HN 0.320 nan 8.280 nan 0.000 0.577 239 H N -0.471 118.418 119.070 -0.302 0.000 2.524 239 H HA -0.117 4.439 4.556 0.000 0.000 0.282 239 H C 0.498 175.345 175.328 -0.801 0.000 1.016 239 H CA 1.274 56.990 56.048 -0.554 0.000 1.270 239 H CB 0.369 29.686 29.762 -0.742 0.000 1.394 239 H HN 0.462 nan 8.280 nan 0.000 0.568 240 Y N -1.131 118.908 120.300 -0.435 0.000 2.585 240 Y HA 0.189 4.739 4.550 0.000 0.000 0.272 240 Y C 0.673 175.984 175.900 -0.982 0.000 1.119 240 Y CA -0.058 57.655 58.100 -0.645 0.000 1.255 240 Y CB 0.983 38.962 38.460 -0.802 0.000 1.284 240 Y HN -0.150 nan 8.280 nan 0.000 0.499 241 V N 3.248 122.712 119.914 -0.750 0.000 2.370 241 V HA 0.362 4.482 4.120 0.000 0.000 0.283 241 V C -2.342 173.510 176.094 -0.404 0.000 1.023 241 V CA -2.355 59.421 62.300 -0.872 0.000 0.857 241 V CB 0.992 32.384 31.823 -0.717 0.000 0.985 241 V HN -0.066 nan 8.190 nan 0.000 0.443 242 P HA 0.504 nan 4.420 nan 0.000 0.265 242 P C -0.098 177.190 177.300 -0.020 0.000 1.193 242 P CA 0.482 63.491 63.100 -0.152 0.000 0.765 242 P CB 0.381 32.042 31.700 -0.066 0.000 0.823 243 K N 0.000 120.382 120.400 -0.031 0.000 2.780 243 K HA 0.000 4.320 4.320 0.000 0.000 0.191 243 K CA 0.000 nan 56.287 nan 0.000 0.838 243 K CB 0.000 nan 32.500 nan 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543