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 1cvm_1_A DATA FIRST_RESID 29 DATA SEQUENCE KLSDPYHFTV NAAAETEPVD TAGDAADDPA IWLDPKNPQN SKLITTNKKS DATA SEQUENCE GLAVYSLEGK MLHSYHTGKL NNVDIRYDFP LNGKKVDIAA ASNRSEGKNT DATA SEQUENCE IEIYAIDGKN GTLQSITDPN RPIASAIDEV YGFSLYHSQK TGKYYAMVTG DATA SEQUENCE KEGEFEQYEL NADKNGYISG KKVRAFKMNS QTEGMAADDE YGSLYIAEED DATA SEQUENCE EAIWKFSAEP DGGSNGTVID RADGRHLTPD IEGLTIYYAA DGKGYLLASS DATA SEQUENCE QGNSSYAIYE RQGQNKYVAD FQITDGPETD GTSDTDGIDV LGFGLGPEYP DATA SEQUENCE FGLFVAQNGE NIDHGQKANQ NFKMVPWERI ADKIGFHPQV NKQVDPRKMT DATA SEQUENCE DRS 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.522 176.600 -0.130 0.000 0.988 29 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 29 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 30 L N 3.784 124.881 121.223 -0.209 0.000 2.483 30 L HA 0.088 4.194 4.340 -0.390 0.000 0.276 30 L C 0.985 177.755 176.870 -0.167 0.000 1.213 30 L CA 0.558 55.195 54.840 -0.339 0.000 0.843 30 L CB 0.416 42.145 42.059 -0.552 0.000 1.107 30 L HN 0.341 nan 8.230 nan 0.000 0.487 31 S N 0.390 116.031 115.700 -0.099 0.000 2.600 31 S HA 0.322 4.558 4.470 -0.390 0.000 0.265 31 S C -0.341 174.338 174.600 0.132 0.000 1.325 31 S CA -0.787 57.442 58.200 0.048 0.000 1.002 31 S CB 1.104 64.369 63.200 0.109 0.000 0.921 31 S HN 0.569 nan 8.310 nan 0.000 0.554 32 D N 1.530 122.006 120.400 0.127 0.000 2.440 32 D HA 0.492 4.898 4.640 -0.390 0.000 0.252 32 D C -2.063 174.290 176.300 0.088 0.000 1.180 32 D CA -1.492 52.604 54.000 0.159 0.000 0.894 32 D CB 0.953 41.833 40.800 0.132 0.000 1.111 32 D HN 0.486 nan 8.370 nan 0.000 0.544 33 P HA 0.316 nan 4.420 nan 0.000 0.279 33 P C -1.337 175.989 177.300 0.044 0.000 1.276 33 P CA -0.612 62.524 63.100 0.060 0.000 0.801 33 P CB 1.087 32.732 31.700 -0.093 0.000 1.127 34 Y N 0.201 120.418 120.300 -0.138 0.000 2.315 34 Y HA 0.275 4.591 4.550 -0.391 0.000 0.324 34 Y C -0.387 175.417 175.900 -0.159 0.000 1.062 34 Y CA -0.668 57.340 58.100 -0.154 0.000 1.159 34 Y CB 0.936 39.359 38.460 -0.061 0.000 1.145 34 Y HN 0.350 nan 8.280 nan 0.000 0.442 35 H N 6.367 125.304 119.070 -0.222 0.000 2.525 35 H HA 0.574 4.896 4.556 -0.390 0.000 0.340 35 H C -0.809 174.383 175.328 -0.226 0.000 1.168 35 H CA -0.292 55.649 56.048 -0.179 0.000 1.247 35 H CB 1.885 31.582 29.762 -0.108 0.000 1.568 35 H HN 0.685 nan 8.280 nan 0.000 0.536 36 F N -1.458 118.437 119.950 -0.092 0.000 2.877 36 F HA 0.562 4.855 4.527 -0.390 0.000 0.319 36 F C -1.144 174.666 175.800 0.016 0.000 1.174 36 F CA -1.028 56.897 58.000 -0.125 0.000 0.903 36 F CB 1.563 40.432 39.000 -0.219 0.000 1.357 36 F HN 0.560 nan 8.300 nan 0.000 0.472 37 T N -0.246 114.428 114.554 0.200 0.000 2.883 37 T HA 0.813 4.929 4.350 -0.390 0.000 0.301 37 T C -1.045 173.758 174.700 0.172 0.000 1.158 37 T CA -0.233 61.936 62.100 0.116 0.000 1.007 37 T CB 1.372 70.283 68.868 0.072 0.000 1.186 37 T HN 1.936 nan 8.240 nan 0.000 0.499 38 V N -1.144 118.851 119.914 0.135 0.000 3.182 38 V HA 0.841 4.727 4.120 -0.390 0.000 0.308 38 V C -1.582 174.566 176.094 0.090 0.000 1.240 38 V CA -1.202 61.151 62.300 0.088 0.000 1.063 38 V CB 2.144 33.983 31.823 0.026 0.000 1.076 38 V HN 0.957 nan 8.190 nan 0.000 0.446 39 N N 0.888 119.630 118.700 0.070 0.000 2.284 39 N HA 0.802 5.308 4.740 -0.390 0.000 0.300 39 N C -0.196 175.370 175.510 0.093 0.000 1.047 39 N CA 0.099 53.195 53.050 0.077 0.000 0.821 39 N CB 2.035 40.556 38.487 0.058 0.000 1.337 39 N HN 1.258 nan 8.380 nan 0.000 0.482 40 A N 0.675 123.558 122.820 0.105 0.000 2.313 40 A HA 0.624 4.710 4.320 -0.390 0.000 0.261 40 A C 0.868 178.525 177.584 0.121 0.000 1.090 40 A CA 0.209 52.319 52.037 0.122 0.000 0.807 40 A CB 0.288 19.357 19.000 0.115 0.000 1.055 40 A HN 0.726 nan 8.150 nan 0.000 0.492 41 A N 0.098 123.013 122.820 0.159 0.000 2.035 41 A HA 0.631 4.717 4.320 -0.390 0.000 0.208 41 A C 1.010 178.696 177.584 0.170 0.000 1.206 41 A CA 1.350 53.495 52.037 0.179 0.000 0.773 41 A CB -0.221 18.946 19.000 0.278 0.000 0.878 41 A HN 2.120 nan 8.150 nan 0.000 0.469 42 A N -0.287 122.636 122.820 0.170 0.000 2.593 42 A HA 0.674 4.761 4.320 -0.390 0.000 0.290 42 A C -1.137 176.505 177.584 0.096 0.000 1.126 42 A CA -0.155 51.967 52.037 0.143 0.000 0.695 42 A CB 0.897 20.020 19.000 0.205 0.000 1.290 42 A HN 0.469 nan 8.150 nan 0.000 0.414 43 E N -0.235 120.009 120.200 0.073 0.000 2.413 43 E HA 0.613 4.729 4.350 -0.390 0.000 0.277 43 E C -1.025 175.593 176.600 0.029 0.000 0.958 43 E CA -0.720 55.707 56.400 0.044 0.000 0.779 43 E CB 1.631 31.347 29.700 0.026 0.000 1.278 43 E HN 0.358 nan 8.360 nan 0.000 0.456 44 T N 1.232 115.780 114.554 -0.010 0.000 2.913 44 T HA 0.081 4.197 4.350 -0.390 0.000 0.297 44 T C -0.312 174.395 174.700 0.011 0.000 1.029 44 T CA -0.293 61.753 62.100 -0.090 0.000 1.104 44 T CB 0.561 69.234 68.868 -0.325 0.000 0.964 44 T HN 0.355 nan 8.240 nan 0.000 0.532 45 E N 3.633 123.904 120.200 0.117 0.000 2.415 45 E HA 0.091 4.207 4.350 -0.390 0.000 0.263 45 E C -2.161 174.539 176.600 0.167 0.000 0.995 45 E CA -1.344 55.152 56.400 0.161 0.000 0.915 45 E CB 0.321 30.151 29.700 0.217 0.000 0.951 45 E HN 0.361 nan 8.360 nan 0.000 0.449 46 P HA -0.085 nan 4.420 nan 0.000 0.268 46 P C -0.520 176.863 177.300 0.138 0.000 1.208 46 P CA -0.020 63.135 63.100 0.092 0.000 0.777 46 P CB 0.458 32.191 31.700 0.054 0.000 0.875 47 V N 2.588 122.581 119.914 0.130 0.000 2.843 47 V HA -0.052 3.834 4.120 -0.390 0.000 0.305 47 V C 1.360 177.515 176.094 0.102 0.000 1.065 47 V CA 0.629 63.018 62.300 0.149 0.000 1.116 47 V CB 0.510 32.414 31.823 0.135 0.000 0.968 47 V HN 0.692 nan 8.190 nan 0.000 0.487 48 D N 1.094 121.555 120.400 0.101 0.000 2.312 48 D HA -0.071 4.335 4.640 -0.390 0.000 0.211 48 D C 0.848 177.183 176.300 0.058 0.000 0.964 48 D CA 0.701 54.745 54.000 0.073 0.000 0.877 48 D CB -0.402 40.440 40.800 0.070 0.000 0.924 48 D HN 0.654 nan 8.370 nan 0.000 0.515 49 T N -1.814 112.779 114.554 0.065 0.000 2.767 49 T HA 0.723 4.839 4.350 -0.390 0.000 0.284 49 T C 0.207 174.933 174.700 0.043 0.000 0.973 49 T CA -0.845 61.286 62.100 0.052 0.000 0.996 49 T CB 1.752 70.655 68.868 0.059 0.000 0.927 49 T HN 0.239 nan 8.240 nan 0.000 0.456 50 A N 2.869 125.708 122.820 0.032 0.000 2.296 50 A HA 0.875 4.961 4.320 -0.390 0.000 0.264 50 A C 1.241 178.838 177.584 0.022 0.000 1.097 50 A CA 0.237 52.288 52.037 0.024 0.000 0.811 50 A CB -0.621 18.391 19.000 0.020 0.000 1.072 50 A HN 2.340 nan 8.150 nan 0.000 0.495 51 G N -0.128 108.681 108.800 0.015 0.000 2.584 51 G HA2 -0.155 3.571 3.960 -0.390 0.000 0.229 51 G HA3 -0.155 3.571 3.960 -0.390 0.000 0.229 51 G C -0.494 174.414 174.900 0.013 0.000 1.320 51 G CA 0.017 45.126 45.100 0.014 0.000 0.891 51 G HN 0.861 nan 8.290 nan 0.000 0.573 52 D N 2.032 122.443 120.400 0.019 0.000 2.385 52 D HA 0.450 4.856 4.640 -0.390 0.000 0.260 52 D C 1.023 177.343 176.300 0.033 0.000 1.326 52 D CA 1.029 55.042 54.000 0.022 0.000 1.023 52 D CB 0.659 41.479 40.800 0.033 0.000 1.083 52 D HN 0.824 nan 8.370 nan 0.000 0.517 53 A N 2.307 125.142 122.820 0.026 0.000 2.068 53 A HA 0.459 4.545 4.320 -0.390 0.000 0.206 53 A C 1.044 178.663 177.584 0.059 0.000 1.822 53 A CA 0.334 52.401 52.037 0.049 0.000 0.899 53 A CB -0.341 18.692 19.000 0.054 0.000 1.251 53 A HN 0.486 nan 8.150 nan 0.000 0.599 54 A N 0.042 122.873 122.820 0.019 0.000 2.520 54 A HA 0.381 4.467 4.320 -0.390 0.000 0.235 54 A C 0.290 177.881 177.584 0.011 0.000 1.065 54 A CA 1.225 53.264 52.037 0.003 0.000 0.764 54 A CB 0.108 18.924 19.000 -0.307 0.000 1.002 54 A HN 0.609 nan 8.150 nan 0.000 0.502 55 D N -0.872 119.640 120.400 0.187 0.000 2.887 55 D HA 0.146 4.552 4.640 -0.390 0.000 0.162 55 D C -0.913 175.559 176.300 0.285 0.000 1.495 55 D CA 0.045 54.147 54.000 0.169 0.000 1.531 55 D CB 0.542 41.419 40.800 0.129 0.000 1.459 55 D HN 0.536 nan 8.370 nan 0.000 0.256 56 D N 0.176 120.757 120.400 0.301 0.000 2.375 56 D HA 0.425 4.831 4.640 -0.390 0.000 0.247 56 D C -2.689 173.687 176.300 0.127 0.000 1.061 56 D CA -2.060 52.078 54.000 0.230 0.000 0.834 56 D CB 2.689 43.572 40.800 0.138 0.000 1.247 56 D HN -0.086 nan 8.370 nan 0.000 0.489 57 P HA 0.647 nan 4.420 nan 0.000 0.289 57 P C -1.770 175.505 177.300 -0.042 0.000 1.302 57 P CA -0.779 62.205 63.100 -0.195 0.000 0.923 57 P CB 2.086 33.611 31.700 -0.291 0.000 1.238 58 A N 1.454 124.249 122.820 -0.042 0.000 2.549 58 A HA 0.735 4.821 4.320 -0.390 0.000 0.297 58 A C -0.996 176.628 177.584 0.065 0.000 1.061 58 A CA -0.718 51.347 52.037 0.046 0.000 0.690 58 A CB 0.965 20.003 19.000 0.065 0.000 1.287 58 A HN 0.400 nan 8.150 nan 0.000 0.402 59 I N 0.942 121.584 120.570 0.120 0.000 2.378 59 I HA 0.387 4.323 4.170 -0.390 0.000 0.291 59 I C -0.921 175.352 176.117 0.260 0.000 0.992 59 I CA -0.263 61.133 61.300 0.160 0.000 1.154 59 I CB 1.688 39.766 38.000 0.130 0.000 1.315 59 I HN 0.794 nan 8.210 nan 0.000 0.448 60 W N 8.392 129.758 121.300 0.109 0.000 2.417 60 W HA 0.582 5.007 4.660 -0.392 0.000 0.315 60 W C -1.546 175.099 176.519 0.210 0.000 1.045 60 W CA -0.992 56.450 57.345 0.161 0.000 1.221 60 W CB 1.325 30.834 29.460 0.082 0.000 1.309 60 W HN 0.314 nan 8.180 nan 0.000 0.453 61 L N 7.378 128.347 121.223 -0.424 0.000 2.265 61 L HA 0.321 4.427 4.340 -0.390 0.000 0.288 61 L C -0.035 176.175 176.870 -1.100 0.000 1.058 61 L CA 0.020 54.527 54.840 -0.555 0.000 0.809 61 L CB 0.637 42.484 42.059 -0.354 0.000 1.179 61 L HN 0.395 nan 8.230 nan 0.000 0.429 62 D N 7.120 126.999 120.400 -0.868 0.000 2.343 62 D HA 0.145 4.551 4.640 -0.390 0.000 0.255 62 D C -1.813 174.293 176.300 -0.323 0.000 1.187 62 D CA -1.470 52.109 54.000 -0.701 0.000 0.875 62 D CB 1.830 42.495 40.800 -0.225 0.000 1.136 62 D HN 0.457 nan 8.370 nan 0.000 0.469 63 P HA -0.067 nan 4.420 nan 0.000 0.224 63 P C 1.145 178.418 177.300 -0.044 0.000 1.157 63 P CA 0.671 63.691 63.100 -0.133 0.000 0.799 63 P CB 0.663 32.302 31.700 -0.102 0.000 0.809 64 K N -0.525 119.868 120.400 -0.011 0.000 2.128 64 K HA 0.013 4.099 4.320 -0.390 0.000 0.202 64 K C 0.156 176.768 176.600 0.021 0.000 1.050 64 K CA 0.670 56.967 56.287 0.018 0.000 0.966 64 K CB 0.106 32.633 32.500 0.044 0.000 0.759 64 K HN -0.041 nan 8.250 nan 0.000 0.454 65 N N 0.001 118.714 118.700 0.023 0.000 2.640 65 N HA 0.213 4.719 4.740 -0.390 0.000 0.262 65 N C -2.513 173.013 175.510 0.027 0.000 1.174 65 N CA -1.414 51.654 53.050 0.031 0.000 0.791 65 N CB 1.930 40.448 38.487 0.052 0.000 1.279 65 N HN -0.168 nan 8.380 nan 0.000 0.535 66 P HA -0.219 nan 4.420 nan 0.000 0.218 66 P C 1.102 178.440 177.300 0.065 0.000 1.146 66 P CA 1.180 64.298 63.100 0.030 0.000 0.813 66 P CB 0.261 31.987 31.700 0.043 0.000 0.778 67 Q N -1.575 118.267 119.800 0.069 0.000 2.436 67 Q HA -0.034 4.072 4.340 -0.390 0.000 0.209 67 Q C 0.590 176.663 176.000 0.122 0.000 0.965 67 Q CA 1.117 56.978 55.803 0.096 0.000 0.910 67 Q CB -0.926 27.852 28.738 0.067 0.000 0.980 67 Q HN 0.315 nan 8.270 nan 0.000 0.491 68 N N 1.033 119.805 118.700 0.120 0.000 2.276 68 N HA 0.111 4.617 4.740 -0.390 0.000 0.212 68 N C -0.475 175.181 175.510 0.244 0.000 1.127 68 N CA 0.028 53.180 53.050 0.169 0.000 0.834 68 N CB 0.623 39.209 38.487 0.166 0.000 1.014 68 N HN 0.071 nan 8.380 nan 0.000 0.491 69 S N 0.833 116.643 115.700 0.184 0.000 2.579 69 S HA 0.239 4.475 4.470 -0.390 0.000 0.275 69 S C 0.590 175.395 174.600 0.341 0.000 1.345 69 S CA 0.117 58.445 58.200 0.213 0.000 1.031 69 S CB 1.063 64.317 63.200 0.091 0.000 0.892 69 S HN 0.089 nan 8.310 nan 0.000 0.529 70 K N 0.659 121.358 120.400 0.499 0.000 2.295 70 K HA 0.656 4.742 4.320 -0.390 0.000 0.239 70 K C -1.371 175.394 176.600 0.275 0.000 0.991 70 K CA -0.500 56.004 56.287 0.362 0.000 0.845 70 K CB 1.064 33.758 32.500 0.325 0.000 1.197 70 K HN 0.305 nan 8.250 nan 0.000 0.441 71 L N 2.451 123.794 121.223 0.200 0.000 2.305 71 L HA 0.497 4.603 4.340 -0.390 0.000 0.284 71 L C -1.236 175.707 176.870 0.122 0.000 1.013 71 L CA -0.296 54.616 54.840 0.121 0.000 0.819 71 L CB 1.112 43.206 42.059 0.058 0.000 1.227 71 L HN 0.464 nan 8.230 nan 0.000 0.417 72 I N 2.931 123.531 120.570 0.050 0.000 2.362 72 I HA 0.527 4.463 4.170 -0.390 0.000 0.289 72 I C 0.427 176.510 176.117 -0.055 0.000 0.994 72 I CA -0.047 61.261 61.300 0.014 0.000 1.158 72 I CB 1.853 39.843 38.000 -0.016 0.000 1.315 72 I HN 0.624 nan 8.210 nan 0.000 0.451 73 T N 0.940 115.468 114.554 -0.044 0.000 2.910 73 T HA 0.842 4.958 4.350 -0.390 0.000 0.287 73 T C -0.153 174.572 174.700 0.040 0.000 1.050 73 T CA -0.712 61.315 62.100 -0.122 0.000 1.011 73 T CB 1.822 70.438 68.868 -0.419 0.000 1.195 73 T HN 0.530 nan 8.240 nan 0.000 0.540 74 T N -0.629 113.999 114.554 0.124 0.000 2.856 74 T HA 0.524 4.640 4.350 -0.390 0.000 0.283 74 T C -0.685 174.140 174.700 0.209 0.000 1.008 74 T CA -0.914 61.270 62.100 0.141 0.000 0.997 74 T CB 0.923 69.856 68.868 0.108 0.000 0.992 74 T HN 0.827 nan 8.240 nan 0.000 0.454 75 N N 1.634 120.426 118.700 0.154 0.000 2.524 75 N HA 0.204 4.710 4.740 -0.390 0.000 0.261 75 N C 1.302 176.878 175.510 0.110 0.000 0.998 75 N CA -0.836 52.302 53.050 0.146 0.000 0.915 75 N CB 0.904 39.475 38.487 0.139 0.000 1.187 75 N HN 0.805 nan 8.380 nan 0.000 0.507 76 K N 2.562 123.026 120.400 0.107 0.000 2.442 76 K HA -0.096 3.990 4.320 -0.390 0.000 0.199 76 K C 0.688 177.339 176.600 0.085 0.000 1.044 76 K CA 0.875 57.220 56.287 0.098 0.000 0.941 76 K CB 0.142 32.708 32.500 0.109 0.000 0.759 76 K HN 0.421 nan 8.250 nan 0.000 0.472 77 K N 0.388 120.837 120.400 0.082 0.000 2.284 77 K HA 0.109 4.195 4.320 -0.390 0.000 0.198 77 K C 1.035 177.680 176.600 0.075 0.000 1.048 77 K CA 0.315 56.645 56.287 0.072 0.000 0.987 77 K CB 0.661 33.201 32.500 0.068 0.000 0.800 77 K HN 0.166 nan 8.250 nan 0.000 0.486 78 S N -1.072 114.679 115.700 0.085 0.000 3.255 78 S HA 0.594 4.830 4.470 -0.390 0.000 0.305 78 S C -0.068 174.576 174.600 0.073 0.000 1.067 78 S CA -0.415 57.840 58.200 0.092 0.000 0.966 78 S CB 0.969 64.245 63.200 0.127 0.000 1.366 78 S HN 0.196 nan 8.310 nan 0.000 0.717 79 G N 0.451 109.290 108.800 0.065 0.000 2.525 79 G HA2 0.529 4.255 3.960 -0.390 0.000 0.287 79 G HA3 0.529 4.255 3.960 -0.390 0.000 0.287 79 G C -0.976 173.934 174.900 0.016 0.000 1.350 79 G CA -0.538 44.580 45.100 0.030 0.000 1.039 79 G HN 0.517 nan 8.290 nan 0.000 0.513 80 L N 0.171 121.368 121.223 -0.043 0.000 2.439 80 L HA 0.517 4.623 4.340 -0.390 0.000 0.269 80 L C 0.828 177.720 176.870 0.037 0.000 1.179 80 L CA 0.232 55.040 54.840 -0.054 0.000 0.828 80 L CB 1.036 42.941 42.059 -0.257 0.000 1.106 80 L HN 0.645 nan 8.230 nan 0.000 0.467 81 A N 2.996 125.823 122.820 0.012 0.000 2.401 81 A HA 0.821 4.907 4.320 -0.390 0.000 0.310 81 A C -1.331 176.183 177.584 -0.117 0.000 1.075 81 A CA -0.550 51.441 52.037 -0.076 0.000 0.746 81 A CB 1.643 20.607 19.000 -0.060 0.000 1.277 81 A HN 0.365 nan 8.150 nan 0.000 0.425 82 V N 1.951 121.716 119.914 -0.249 0.000 2.540 82 V HA 0.559 4.445 4.120 -0.390 0.000 0.302 82 V C -1.202 174.696 176.094 -0.327 0.000 1.035 82 V CA -0.334 61.880 62.300 -0.144 0.000 0.873 82 V CB 1.024 32.835 31.823 -0.021 0.000 0.992 82 V HN 0.828 nan 8.190 nan 0.000 0.428 83 Y N 1.185 121.498 120.300 0.022 0.000 2.602 83 Y HA 0.660 4.976 4.550 -0.391 0.000 0.342 83 Y C 0.719 176.658 175.900 0.066 0.000 1.029 83 Y CA -0.768 57.353 58.100 0.035 0.000 1.080 83 Y CB 2.153 40.626 38.460 0.021 0.000 1.284 83 Y HN 0.689 nan 8.280 nan 0.000 0.485 84 S N 0.078 115.931 115.700 0.257 0.000 2.730 84 S HA 0.396 4.632 4.470 -0.390 0.000 0.284 84 S C 0.647 175.370 174.600 0.205 0.000 1.153 84 S CA -0.783 57.539 58.200 0.203 0.000 0.995 84 S CB 0.632 63.928 63.200 0.161 0.000 1.058 84 S HN 0.715 nan 8.310 nan 0.000 0.552 85 L N 0.534 121.879 121.223 0.203 0.000 2.275 85 L HA -0.084 4.022 4.340 -0.390 0.000 0.215 85 L C 2.303 179.325 176.870 0.253 0.000 1.119 85 L CA 1.406 56.382 54.840 0.227 0.000 0.790 85 L CB -0.806 41.442 42.059 0.314 0.000 0.919 85 L HN 0.844 nan 8.230 nan 0.000 0.443 86 E N -0.390 119.935 120.200 0.208 0.000 2.481 86 E HA 0.100 4.216 4.350 -0.390 0.000 0.195 86 E C 1.410 178.104 176.600 0.157 0.000 1.047 86 E CA 0.646 57.154 56.400 0.181 0.000 0.867 86 E CB 0.130 29.912 29.700 0.137 0.000 0.858 86 E HN 0.299 nan 8.360 nan 0.000 0.513 87 G N 1.016 109.914 108.800 0.164 0.000 2.179 87 G HA2 -0.305 3.421 3.960 -0.390 0.000 0.220 87 G HA3 -0.305 3.421 3.960 -0.390 0.000 0.220 87 G C 0.166 175.213 174.900 0.244 0.000 0.990 87 G CA -0.018 45.174 45.100 0.153 0.000 0.646 87 G HN 0.228 nan 8.290 nan 0.000 0.517 88 K N 1.056 121.587 120.400 0.219 0.000 2.298 88 K HA 0.592 4.678 4.320 -0.390 0.000 0.280 88 K C 0.844 177.558 176.600 0.190 0.000 1.032 88 K CA -0.480 55.916 56.287 0.182 0.000 0.958 88 K CB 0.430 32.992 32.500 0.103 0.000 0.978 88 K HN 0.179 nan 8.250 nan 0.000 0.472 89 M N 7.192 126.848 119.600 0.092 0.000 2.162 89 M HA 0.094 4.340 4.480 -0.390 0.000 0.356 89 M C -0.338 175.831 176.300 -0.219 0.000 1.303 89 M CA 0.048 55.223 55.300 -0.209 0.000 1.116 89 M CB 0.417 32.866 32.600 -0.252 0.000 1.632 89 M HN 0.774 nan 8.290 nan 0.000 0.469 90 L N 3.795 124.855 121.223 -0.271 0.000 2.269 90 L HA 0.164 4.270 4.340 -0.390 0.000 0.200 90 L C 0.091 176.546 176.870 -0.691 0.000 1.069 90 L CA 0.361 54.998 54.840 -0.338 0.000 0.804 90 L CB -0.123 41.877 42.059 -0.098 0.000 0.987 90 L HN 0.696 nan 8.230 nan 0.000 0.468 91 H N -1.668 117.240 119.070 -0.270 0.000 2.894 91 H HA 0.500 4.822 4.556 -0.390 0.000 0.367 91 H C -1.101 173.964 175.328 -0.439 0.000 1.144 91 H CA -0.367 55.468 56.048 -0.356 0.000 1.180 91 H CB 2.145 31.710 29.762 -0.329 0.000 1.758 91 H HN -0.192 nan 8.280 nan 0.000 0.541 92 S N 2.074 117.500 115.700 -0.456 0.000 2.557 92 S HA 0.498 4.734 4.470 -0.390 0.000 0.291 92 S C -1.715 172.383 174.600 -0.837 0.000 1.116 92 S CA -0.587 57.338 58.200 -0.457 0.000 0.992 92 S CB 0.380 63.419 63.200 -0.268 0.000 1.028 92 S HN 0.473 nan 8.310 nan 0.000 0.484 93 Y N 3.315 123.339 120.300 -0.461 0.000 2.360 93 Y HA 0.443 4.760 4.550 -0.389 0.000 0.337 93 Y C 1.048 176.624 175.900 -0.539 0.000 1.039 93 Y CA -0.697 57.099 58.100 -0.506 0.000 1.109 93 Y CB 1.259 39.532 38.460 -0.312 0.000 1.201 93 Y HN 0.696 nan 8.280 nan 0.000 0.458 94 H N 1.217 120.347 119.070 0.100 0.000 2.487 94 H HA 0.244 4.567 4.556 -0.390 0.000 0.290 94 H C -0.536 174.830 175.328 0.064 0.000 1.081 94 H CA -0.112 55.972 56.048 0.059 0.000 1.116 94 H CB 0.202 29.978 29.762 0.023 0.000 1.560 94 H HN 0.462 nan 8.280 nan 0.000 0.548 95 T N 0.920 115.547 114.554 0.123 0.000 2.809 95 T HA 0.558 4.674 4.350 -0.390 0.000 0.284 95 T C 0.551 175.289 174.700 0.062 0.000 0.992 95 T CA -0.025 62.130 62.100 0.091 0.000 0.957 95 T CB 2.036 70.954 68.868 0.083 0.000 0.942 95 T HN 0.694 nan 8.240 nan 0.000 0.439 96 G N 2.200 111.031 108.800 0.052 0.000 2.462 96 G HA2 0.151 3.877 3.960 -0.390 0.000 0.685 96 G HA3 0.151 3.877 3.960 -0.390 0.000 0.685 96 G C -1.179 173.746 174.900 0.042 0.000 1.295 96 G CA -1.001 44.122 45.100 0.037 0.000 0.941 96 G HN 0.640 nan 8.290 nan 0.000 0.554 97 K N 0.255 120.676 120.400 0.034 0.000 3.098 97 K HA 0.469 4.555 4.320 -0.390 0.000 0.170 97 K C -0.026 176.599 176.600 0.041 0.000 1.106 97 K CA -0.558 55.756 56.287 0.044 0.000 0.864 97 K CB 0.214 32.738 32.500 0.041 0.000 1.047 97 K HN 0.406 nan 8.250 nan 0.000 0.609 98 L N 1.893 123.138 121.223 0.036 0.000 2.319 98 L HA 0.257 4.363 4.340 -0.390 0.000 0.280 98 L C 1.322 178.220 176.870 0.047 0.000 1.099 98 L CA 0.450 55.303 54.840 0.022 0.000 0.828 98 L CB 0.961 43.024 42.059 0.006 0.000 1.150 98 L HN 0.602 nan 8.230 nan 0.000 0.442 99 N N 2.365 121.095 118.700 0.050 0.000 2.333 99 N HA 0.003 4.509 4.740 -0.390 0.000 0.183 99 N C -0.087 175.456 175.510 0.055 0.000 1.030 99 N CA 0.343 53.437 53.050 0.072 0.000 0.867 99 N CB 0.640 39.194 38.487 0.111 0.000 1.027 99 N HN 0.570 nan 8.380 nan 0.000 0.435 100 N N 0.258 118.990 118.700 0.053 0.000 2.225 100 N HA 0.324 4.830 4.740 -0.390 0.000 0.298 100 N C -1.698 173.868 175.510 0.094 0.000 1.076 100 N CA -0.373 52.735 53.050 0.096 0.000 0.792 100 N CB 2.923 41.496 38.487 0.143 0.000 1.498 100 N HN -0.053 nan 8.380 nan 0.000 0.474 101 V N 0.758 120.743 119.914 0.119 0.000 2.823 101 V HA 0.682 4.568 4.120 -0.390 0.000 0.312 101 V C -1.419 174.796 176.094 0.202 0.000 1.072 101 V CA -0.419 61.947 62.300 0.109 0.000 0.937 101 V CB 2.305 34.149 31.823 0.035 0.000 1.013 101 V HN 0.715 nan 8.190 nan 0.000 0.430 102 D N 2.946 123.501 120.400 0.259 0.000 2.661 102 D HA 0.538 4.944 4.640 -0.390 0.000 0.228 102 D C -1.154 175.256 176.300 0.183 0.000 1.210 102 D CA -0.241 53.904 54.000 0.241 0.000 0.826 102 D CB 2.207 43.187 40.800 0.300 0.000 1.542 102 D HN 0.791 nan 8.370 nan 0.000 0.447 103 I N -0.355 120.284 120.570 0.115 0.000 2.846 103 I HA 0.804 4.740 4.170 -0.390 0.000 0.307 103 I C -1.214 174.876 176.117 -0.045 0.000 1.053 103 I CA -0.435 60.872 61.300 0.013 0.000 1.050 103 I CB 1.879 39.852 38.000 -0.046 0.000 1.239 103 I HN 0.117 nan 8.210 nan 0.000 0.439 104 R N 3.385 123.808 120.500 -0.129 0.000 2.740 104 R HA 0.499 4.605 4.340 -0.390 0.000 0.273 104 R C -1.847 174.335 176.300 -0.197 0.000 0.998 104 R CA -0.912 55.151 56.100 -0.063 0.000 0.900 104 R CB 1.754 32.186 30.300 0.220 0.000 1.223 104 R HN 0.736 nan 8.270 nan 0.000 0.466 105 Y N 0.213 120.602 120.300 0.148 0.000 2.496 105 Y HA 0.224 4.541 4.550 -0.389 0.000 0.331 105 Y C 0.476 176.443 175.900 0.111 0.000 1.140 105 Y CA -0.587 57.583 58.100 0.118 0.000 1.166 105 Y CB 0.985 39.473 38.460 0.047 0.000 1.249 105 Y HN 0.586 nan 8.280 nan 0.000 0.479 106 D N 0.516 121.069 120.400 0.255 0.000 2.723 106 D HA -0.274 4.132 4.640 -0.390 0.000 0.236 106 D C -0.782 175.567 176.300 0.083 0.000 1.138 106 D CA 0.613 54.705 54.000 0.153 0.000 0.676 106 D CB -1.393 39.482 40.800 0.124 0.000 1.069 106 D HN 0.386 nan 8.370 nan 0.000 0.430 107 F N 1.710 121.549 119.950 -0.185 0.000 2.506 107 F HA 0.215 4.507 4.527 -0.392 0.000 0.371 107 F C -1.567 174.111 175.800 -0.204 0.000 1.078 107 F CA -1.746 55.998 58.000 -0.427 0.000 1.195 107 F CB 0.812 39.472 39.000 -0.568 0.000 1.099 107 F HN -0.177 nan 8.300 nan 0.000 0.548 108 P HA 0.005 nan 4.420 nan 0.000 0.271 108 P C -0.688 176.543 177.300 -0.114 0.000 1.380 108 P CA -0.110 62.863 63.100 -0.213 0.000 0.992 108 P CB 0.818 32.378 31.700 -0.234 0.000 1.230 109 L N 4.362 125.629 121.223 0.073 0.000 2.352 109 L HA 0.293 4.399 4.340 -0.390 0.000 0.272 109 L C 0.230 177.113 176.870 0.021 0.000 1.109 109 L CA -0.671 54.239 54.840 0.116 0.000 0.952 109 L CB -1.313 40.817 42.059 0.119 0.000 1.314 109 L HN 0.235 nan 8.230 nan 0.000 0.427 110 N N 3.867 122.565 118.700 -0.004 0.000 2.836 110 N HA -0.107 4.399 4.740 -0.390 0.000 0.316 110 N C 1.020 176.517 175.510 -0.022 0.000 1.134 110 N CA 1.629 54.667 53.050 -0.020 0.000 0.768 110 N CB -0.103 38.370 38.487 -0.022 0.000 1.012 110 N HN 1.004 nan 8.380 nan 0.000 0.590 111 G N 1.421 110.209 108.800 -0.020 0.000 2.793 111 G HA2 -0.205 3.521 3.960 -0.390 0.000 0.197 111 G HA3 -0.205 3.521 3.960 -0.390 0.000 0.197 111 G C -0.654 174.240 174.900 -0.010 0.000 2.112 111 G CA 0.081 45.171 45.100 -0.017 0.000 1.556 111 G HN 0.568 nan 8.290 nan 0.000 0.534 112 K N 0.265 120.662 120.400 -0.005 0.000 2.279 112 K HA 0.834 4.920 4.320 -0.390 0.000 0.238 112 K C -0.913 175.695 176.600 0.013 0.000 1.084 112 K CA -0.746 55.544 56.287 0.005 0.000 0.885 112 K CB 1.207 33.712 32.500 0.010 0.000 1.319 112 K HN 0.221 nan 8.250 nan 0.000 0.494 113 K N 0.871 121.287 120.400 0.027 0.000 2.307 113 K HA 0.410 4.496 4.320 -0.390 0.000 0.263 113 K C -1.102 175.540 176.600 0.070 0.000 0.973 113 K CA -0.735 55.578 56.287 0.042 0.000 0.846 113 K CB 1.538 34.064 32.500 0.043 0.000 1.100 113 K HN 0.485 nan 8.250 nan 0.000 0.438 114 V N -0.861 119.102 119.914 0.082 0.000 2.581 114 V HA 0.504 4.390 4.120 -0.390 0.000 0.303 114 V C -0.530 175.614 176.094 0.083 0.000 1.041 114 V CA -0.984 61.358 62.300 0.070 0.000 0.907 114 V CB 1.724 33.559 31.823 0.020 0.000 0.994 114 V HN 0.528 nan 8.190 nan 0.000 0.442 115 D N 4.070 124.532 120.400 0.102 0.000 2.264 115 D HA 0.586 4.992 4.640 -0.390 0.000 0.250 115 D C -0.028 176.248 176.300 -0.041 0.000 1.113 115 D CA 0.243 54.306 54.000 0.104 0.000 0.871 115 D CB 1.833 42.851 40.800 0.362 0.000 1.167 115 D HN 0.825 nan 8.370 nan 0.000 0.447 116 I N -1.713 118.799 120.570 -0.096 0.000 2.603 116 I HA 0.775 4.711 4.170 -0.390 0.000 0.300 116 I C -0.650 175.414 176.117 -0.088 0.000 1.017 116 I CA -1.318 59.907 61.300 -0.126 0.000 1.098 116 I CB 2.220 40.099 38.000 -0.202 0.000 1.279 116 I HN 0.205 nan 8.210 nan 0.000 0.437 117 A N 4.246 127.034 122.820 -0.053 0.000 2.291 117 A HA 0.898 4.984 4.320 -0.390 0.000 0.311 117 A C -0.356 177.261 177.584 0.055 0.000 1.224 117 A CA -0.481 51.559 52.037 0.006 0.000 0.821 117 A CB 0.887 19.870 19.000 -0.028 0.000 1.172 117 A HN 1.090 nan 8.150 nan 0.000 0.494 118 A N 1.770 124.620 122.820 0.049 0.000 2.355 118 A HA 0.940 5.026 4.320 -0.390 0.000 0.317 118 A C -0.083 177.289 177.584 -0.353 0.000 1.094 118 A CA 0.074 52.057 52.037 -0.090 0.000 0.764 118 A CB 1.333 20.368 19.000 0.060 0.000 1.230 118 A HN 2.321 nan 8.150 nan 0.000 0.448 119 A N 0.963 123.407 122.820 -0.627 0.000 2.556 119 A HA 0.822 4.908 4.320 -0.390 0.000 0.294 119 A C -0.061 177.058 177.584 -0.776 0.000 1.091 119 A CA -0.027 51.587 52.037 -0.704 0.000 0.704 119 A CB 1.102 19.982 19.000 -0.200 0.000 1.300 119 A HN 1.892 nan 8.150 nan 0.000 0.406 120 S N 1.270 116.646 115.700 -0.539 0.000 2.513 120 S HA 0.554 4.790 4.470 -0.390 0.000 0.276 120 S C -0.349 174.182 174.600 -0.115 0.000 1.254 120 S CA -0.622 57.426 58.200 -0.253 0.000 1.053 120 S CB 0.840 64.032 63.200 -0.013 0.000 0.958 120 S HN 0.674 nan 8.310 nan 0.000 0.491 121 N N 0.875 119.518 118.700 -0.094 0.000 2.342 121 N HA 0.406 4.912 4.740 -0.390 0.000 0.293 121 N C -0.082 175.419 175.510 -0.015 0.000 1.026 121 N CA -0.888 52.133 53.050 -0.048 0.000 0.857 121 N CB 1.538 39.980 38.487 -0.075 0.000 1.256 121 N HN 0.651 nan 8.380 nan 0.000 0.484 122 R N 0.386 120.892 120.500 0.011 0.000 2.437 122 R HA 0.218 4.324 4.340 -0.390 0.000 0.257 122 R C 0.230 176.536 176.300 0.010 0.000 0.927 122 R CA -0.220 55.891 56.100 0.018 0.000 1.078 122 R CB 0.318 30.643 30.300 0.042 0.000 1.161 122 R HN 0.441 nan 8.270 nan 0.000 0.529 123 S N 1.672 117.375 115.700 0.005 0.000 2.546 123 S HA -0.074 4.162 4.470 -0.390 0.000 0.290 123 S C 0.120 174.719 174.600 -0.003 0.000 1.290 123 S CA 0.199 58.402 58.200 0.005 0.000 1.069 123 S CB 0.120 63.324 63.200 0.006 0.000 0.846 123 S HN 0.440 nan 8.310 nan 0.000 0.495 124 E N 2.741 122.942 120.200 0.001 0.000 2.297 124 E HA -0.259 3.857 4.350 -0.390 0.000 0.228 124 E C 0.963 177.559 176.600 -0.007 0.000 1.213 124 E CA 0.540 56.938 56.400 -0.003 0.000 0.712 124 E CB -1.899 27.797 29.700 -0.006 0.000 1.202 124 E HN 1.259 nan 8.360 nan 0.000 0.376 125 G N -0.755 108.042 108.800 -0.005 0.000 2.353 125 G HA2 -0.404 3.322 3.960 -0.390 0.000 0.258 125 G HA3 -0.404 3.322 3.960 -0.390 0.000 0.258 125 G C 0.568 175.461 174.900 -0.011 0.000 1.013 125 G CA 0.824 45.920 45.100 -0.007 0.000 0.622 125 G HN 0.188 nan 8.290 nan 0.000 0.535 126 K N 1.173 121.564 120.400 -0.017 0.000 2.258 126 K HA 0.311 4.397 4.320 -0.390 0.000 0.264 126 K C -0.053 176.532 176.600 -0.025 0.000 1.007 126 K CA -0.239 56.033 56.287 -0.026 0.000 0.941 126 K CB 0.319 32.797 32.500 -0.037 0.000 0.966 126 K HN 0.298 nan 8.250 nan 0.000 0.480 127 N N 2.145 120.827 118.700 -0.030 0.000 2.762 127 N HA 0.111 4.617 4.740 -0.390 0.000 0.252 127 N C -0.887 174.591 175.510 -0.054 0.000 1.269 127 N CA -0.209 52.826 53.050 -0.026 0.000 0.799 127 N CB 1.273 39.757 38.487 -0.005 0.000 1.173 127 N HN 0.529 nan 8.380 nan 0.000 0.516 128 T N -1.669 112.835 114.554 -0.085 0.000 2.952 128 T HA 0.714 4.830 4.350 -0.390 0.000 0.286 128 T C 0.364 174.956 174.700 -0.180 0.000 1.024 128 T CA -0.875 61.141 62.100 -0.140 0.000 1.029 128 T CB 1.750 70.528 68.868 -0.151 0.000 1.094 128 T HN 0.261 nan 8.240 nan 0.000 0.515 129 I N -1.001 119.420 120.570 -0.249 0.000 2.405 129 I HA 0.513 4.449 4.170 -0.390 0.000 0.280 129 I C -0.333 175.570 176.117 -0.357 0.000 1.027 129 I CA -0.744 60.374 61.300 -0.303 0.000 1.161 129 I CB 1.139 39.012 38.000 -0.211 0.000 1.300 129 I HN 0.409 nan 8.210 nan 0.000 0.463 130 E N 6.910 126.869 120.200 -0.402 0.000 2.366 130 E HA 0.467 4.583 4.350 -0.390 0.000 0.266 130 E C -0.539 175.687 176.600 -0.623 0.000 1.051 130 E CA -0.151 55.933 56.400 -0.525 0.000 0.884 130 E CB 2.081 31.461 29.700 -0.533 0.000 1.006 130 E HN 0.661 nan 8.360 nan 0.000 0.417 131 I N 2.513 122.634 120.570 -0.748 0.000 2.499 131 I HA 0.264 4.200 4.170 -0.390 0.000 0.288 131 I C -1.052 174.637 176.117 -0.713 0.000 1.048 131 I CA -0.762 60.186 61.300 -0.587 0.000 1.062 131 I CB 1.064 38.824 38.000 -0.400 0.000 1.238 131 I HN 0.359 nan 8.210 nan 0.000 0.426 132 Y N 3.788 123.946 120.300 -0.236 0.000 2.485 132 Y HA 0.734 5.050 4.550 -0.390 0.000 0.345 132 Y C 0.337 176.099 175.900 -0.229 0.000 0.998 132 Y CA -1.022 56.934 58.100 -0.240 0.000 1.059 132 Y CB 1.891 40.184 38.460 -0.278 0.000 1.234 132 Y HN 0.551 nan 8.280 nan 0.000 0.461 133 A N 3.101 125.890 122.820 -0.050 0.000 2.309 133 A HA 0.665 4.751 4.320 -0.390 0.000 0.298 133 A C -0.645 176.848 177.584 -0.150 0.000 1.165 133 A CA -0.589 51.385 52.037 -0.105 0.000 0.821 133 A CB -0.032 18.911 19.000 -0.095 0.000 1.102 133 A HN 0.747 nan 8.150 nan 0.000 0.500 134 I N 2.368 122.810 120.570 -0.212 0.000 2.325 134 I HA 0.141 4.077 4.170 -0.390 0.000 0.291 134 I C -0.217 175.678 176.117 -0.369 0.000 1.019 134 I CA -0.375 60.700 61.300 -0.375 0.000 1.302 134 I CB 1.140 38.765 38.000 -0.624 0.000 1.401 134 I HN 0.574 nan 8.210 nan 0.000 0.485 135 D N 5.142 125.333 120.400 -0.349 0.000 2.277 135 D HA 0.177 4.583 4.640 -0.390 0.000 0.249 135 D C 0.958 177.047 176.300 -0.353 0.000 1.134 135 D CA -0.059 53.786 54.000 -0.258 0.000 0.863 135 D CB 2.042 42.727 40.800 -0.191 0.000 1.143 135 D HN 0.684 nan 8.370 nan 0.000 0.458 136 G N 4.172 112.836 108.800 -0.225 0.000 2.434 136 G HA2 -0.262 3.464 3.960 -0.390 0.000 0.214 136 G HA3 -0.262 3.464 3.960 -0.390 0.000 0.214 136 G C 1.431 176.334 174.900 0.004 0.000 1.202 136 G CA 0.771 45.804 45.100 -0.112 0.000 0.788 136 G HN 0.521 nan 8.290 nan 0.000 0.539 137 K N 0.285 120.703 120.400 0.031 0.000 1.978 137 K HA -0.111 3.975 4.320 -0.390 0.000 0.214 137 K C 2.463 179.081 176.600 0.030 0.000 1.049 137 K CA 1.690 58.006 56.287 0.047 0.000 0.939 137 K CB -0.146 32.375 32.500 0.036 0.000 0.721 137 K HN 0.201 nan 8.250 nan 0.000 0.441 138 N N -0.671 118.022 118.700 -0.012 0.000 2.270 138 N HA -0.065 4.441 4.740 -0.390 0.000 0.181 138 N C 0.906 176.421 175.510 0.007 0.000 1.016 138 N CA 1.440 54.490 53.050 -0.000 0.000 0.870 138 N CB 0.118 38.566 38.487 -0.065 0.000 0.979 138 N HN 0.480 nan 8.380 nan 0.000 0.431 139 G N 1.311 110.052 108.800 -0.100 0.000 2.204 139 G HA2 -0.234 3.492 3.960 -0.390 0.000 0.244 139 G HA3 -0.234 3.492 3.960 -0.390 0.000 0.244 139 G C 0.092 174.846 174.900 -0.243 0.000 1.062 139 G CA 0.589 45.626 45.100 -0.106 0.000 0.798 139 G HN 0.558 nan 8.290 nan 0.000 0.496 140 T N -1.761 112.595 114.554 -0.330 0.000 2.940 140 T HA 0.813 4.929 4.350 -0.390 0.000 0.288 140 T C -0.028 174.520 174.700 -0.253 0.000 1.033 140 T CA -1.019 60.879 62.100 -0.338 0.000 1.033 140 T CB 2.670 71.335 68.868 -0.338 0.000 1.079 140 T HN 0.570 nan 8.240 nan 0.000 0.496 141 L N 2.170 123.241 121.223 -0.254 0.000 2.346 141 L HA 0.546 4.652 4.340 -0.390 0.000 0.276 141 L C -0.265 176.447 176.870 -0.263 0.000 1.006 141 L CA -0.969 53.655 54.840 -0.359 0.000 0.817 141 L CB 1.860 43.498 42.059 -0.701 0.000 1.272 141 L HN 0.710 nan 8.230 nan 0.000 0.421 142 Q N 2.008 121.741 119.800 -0.113 0.000 2.292 142 Q HA 0.318 4.424 4.340 -0.390 0.000 0.270 142 Q C -0.750 175.262 176.000 0.020 0.000 1.024 142 Q CA -0.530 55.247 55.803 -0.043 0.000 0.768 142 Q CB 1.902 30.604 28.738 -0.059 0.000 1.250 142 Q HN 0.510 nan 8.270 nan 0.000 0.447 143 S N 3.198 118.919 115.700 0.036 0.000 2.546 143 S HA 0.183 4.419 4.470 -0.390 0.000 0.290 143 S C 0.855 175.392 174.600 -0.105 0.000 1.290 143 S CA -0.300 57.827 58.200 -0.122 0.000 1.069 143 S CB -0.209 62.904 63.200 -0.145 0.000 0.846 143 S HN 0.656 nan 8.310 nan 0.000 0.495 144 I N 2.151 122.623 120.570 -0.164 0.000 3.833 144 I HA 0.303 4.240 4.170 -0.390 0.000 0.328 144 I C 0.276 176.380 176.117 -0.022 0.000 1.554 144 I CA -0.781 60.493 61.300 -0.044 0.000 1.116 144 I CB -0.086 37.863 38.000 -0.085 0.000 1.182 144 I HN 0.491 nan 8.210 nan 0.000 0.459 145 T N -2.451 111.995 114.554 -0.180 0.000 2.927 145 T HA 0.292 4.408 4.350 -0.390 0.000 0.281 145 T C -0.104 174.288 174.700 -0.514 0.000 0.998 145 T CA -0.543 61.391 62.100 -0.276 0.000 1.019 145 T CB 2.139 70.815 68.868 -0.321 0.000 1.061 145 T HN 0.054 nan 8.240 nan 0.000 0.518 146 D N 2.551 122.551 120.400 -0.666 0.000 2.358 146 D HA 0.132 4.538 4.640 -0.390 0.000 0.258 146 D C -0.995 174.987 176.300 -0.531 0.000 1.223 146 D CA -1.880 51.552 54.000 -0.947 0.000 0.886 146 D CB 1.412 41.852 40.800 -0.599 0.000 1.120 146 D HN 0.290 nan 8.370 nan 0.000 0.482 147 P HA -0.107 nan 4.420 nan 0.000 0.221 147 P C 0.634 177.823 177.300 -0.184 0.000 1.150 147 P CA 0.744 63.697 63.100 -0.245 0.000 0.800 147 P CB 0.618 32.220 31.700 -0.163 0.000 0.787 148 N N -0.296 118.289 118.700 -0.192 0.000 2.290 148 N HA -0.032 4.474 4.740 -0.390 0.000 0.179 148 N C 1.141 176.577 175.510 -0.122 0.000 1.016 148 N CA 0.608 53.584 53.050 -0.124 0.000 0.871 148 N CB 0.084 38.516 38.487 -0.091 0.000 0.987 148 N HN 0.141 nan 8.380 nan 0.000 0.431 149 R N 1.433 121.836 120.500 -0.161 0.000 2.585 149 R HA 0.268 4.374 4.340 -0.390 0.000 0.278 149 R C -2.603 173.597 176.300 -0.166 0.000 1.663 149 R CA -1.316 54.704 56.100 -0.133 0.000 1.592 149 R CB 1.409 31.646 30.300 -0.104 0.000 1.200 149 R HN 0.083 nan 8.270 nan 0.000 0.611 150 P HA 0.124 nan 4.420 nan 0.000 0.274 150 P C -0.005 177.190 177.300 -0.175 0.000 1.256 150 P CA -0.230 62.756 63.100 -0.189 0.000 0.795 150 P CB 1.153 32.749 31.700 -0.173 0.000 1.038 151 I N 0.568 121.006 120.570 -0.220 0.000 2.260 151 I HA 0.237 4.173 4.170 -0.390 0.000 0.297 151 I C 0.807 176.768 176.117 -0.258 0.000 1.143 151 I CA -0.365 60.773 61.300 -0.268 0.000 1.271 151 I CB -0.081 37.689 38.000 -0.383 0.000 1.461 151 I HN 0.281 nan 8.210 nan 0.000 0.530 152 A N 4.928 127.653 122.820 -0.158 0.000 2.306 152 A HA 0.657 4.743 4.320 -0.390 0.000 0.314 152 A C 0.240 177.805 177.584 -0.033 0.000 1.164 152 A CA -0.401 51.578 52.037 -0.098 0.000 0.822 152 A CB 0.961 19.925 19.000 -0.059 0.000 1.130 152 A HN 0.636 nan 8.150 nan 0.000 0.496 153 S N 1.049 116.746 115.700 -0.004 0.000 2.638 153 S HA 0.613 4.849 4.470 -0.390 0.000 0.298 153 S C 0.716 175.347 174.600 0.052 0.000 1.111 153 S CA -0.016 58.237 58.200 0.089 0.000 1.027 153 S CB 1.684 64.949 63.200 0.109 0.000 1.064 153 S HN 1.625 nan 8.310 nan 0.000 0.525 154 A N 1.899 124.752 122.820 0.055 0.000 2.238 154 A HA 0.341 4.427 4.320 -0.390 0.000 0.208 154 A C 0.767 178.359 177.584 0.014 0.000 1.177 154 A CA -0.125 51.926 52.037 0.024 0.000 0.804 154 A CB -0.791 18.217 19.000 0.013 0.000 0.823 154 A HN 0.817 nan 8.150 nan 0.000 0.482 155 I N 0.673 121.255 120.570 0.019 0.000 2.588 155 I HA 0.008 3.944 4.170 -0.390 0.000 0.283 155 I C 0.511 176.634 176.117 0.010 0.000 1.119 155 I CA -0.470 60.839 61.300 0.014 0.000 1.419 155 I CB 0.730 38.744 38.000 0.023 0.000 1.394 155 I HN 0.124 nan 8.210 nan 0.000 0.562 156 D N 3.576 123.978 120.400 0.004 0.000 2.178 156 D HA -0.135 4.271 4.640 -0.390 0.000 0.201 156 D C 0.587 176.885 176.300 -0.004 0.000 0.980 156 D CA 1.510 55.509 54.000 -0.002 0.000 0.842 156 D CB 0.122 40.917 40.800 -0.008 0.000 0.948 156 D HN 0.565 nan 8.370 nan 0.000 0.472 157 E N 0.211 120.410 120.200 -0.003 0.000 2.361 157 E HA 0.269 4.385 4.350 -0.390 0.000 0.270 157 E C -0.950 175.670 176.600 0.032 0.000 0.911 157 E CA -0.512 55.887 56.400 -0.002 0.000 0.818 157 E CB 1.499 31.174 29.700 -0.043 0.000 1.332 157 E HN -0.130 nan 8.360 nan 0.000 0.402 158 V N 2.637 122.589 119.914 0.062 0.000 2.715 158 V HA 0.234 4.120 4.120 -0.390 0.000 0.299 158 V C -0.229 175.999 176.094 0.223 0.000 1.054 158 V CA 0.057 62.428 62.300 0.117 0.000 1.077 158 V CB 0.563 32.437 31.823 0.086 0.000 0.972 158 V HN 0.734 nan 8.190 nan 0.000 0.484 159 Y N 3.225 123.570 120.300 0.075 0.000 2.888 159 Y HA 0.653 4.962 4.550 -0.403 0.000 0.125 159 Y C 1.559 177.539 175.900 0.132 0.000 0.880 159 Y CA 0.089 58.243 58.100 0.090 0.000 1.860 159 Y CB 0.087 38.597 38.460 0.083 0.000 1.224 159 Y HN 0.884 nan 8.280 nan 0.000 0.288 160 G N 0.576 109.443 108.800 0.112 0.000 2.544 160 G HA2 0.329 4.055 3.960 -0.390 0.000 0.242 160 G HA3 0.329 4.055 3.960 -0.390 0.000 0.242 160 G C -1.625 173.405 174.900 0.217 0.000 1.247 160 G CA 0.109 45.239 45.100 0.050 0.000 0.840 160 G HN 0.236 nan 8.290 nan 0.000 0.578 161 F N 0.129 120.104 119.950 0.040 0.000 2.631 161 F HA 0.667 4.961 4.527 -0.387 0.000 0.308 161 F C -0.271 175.586 175.800 0.096 0.000 1.097 161 F CA -0.650 57.388 58.000 0.063 0.000 0.952 161 F CB 2.448 41.475 39.000 0.045 0.000 1.307 161 F HN 0.719 nan 8.300 nan 0.000 0.450 162 S N 3.930 119.222 115.700 -0.679 0.000 2.552 162 S HA 0.712 4.948 4.470 -0.390 0.000 0.272 162 S C -2.438 171.823 174.600 -0.565 0.000 1.150 162 S CA -0.536 57.468 58.200 -0.327 0.000 0.849 162 S CB 1.247 64.418 63.200 -0.048 0.000 1.113 162 S HN 0.689 nan 8.310 nan 0.000 0.458 163 L N 2.971 124.135 121.223 -0.099 0.000 2.331 163 L HA 0.831 4.937 4.340 -0.390 0.000 0.268 163 L C -1.106 175.932 176.870 0.280 0.000 1.015 163 L CA -0.437 54.453 54.840 0.083 0.000 0.807 163 L CB 1.604 43.791 42.059 0.214 0.000 1.293 163 L HN 0.807 nan 8.230 nan 0.000 0.451 164 Y N 1.123 121.556 120.300 0.221 0.000 2.482 164 Y HA 0.344 4.665 4.550 -0.381 0.000 0.334 164 Y C -1.419 174.683 175.900 0.336 0.000 1.091 164 Y CA -0.982 57.273 58.100 0.257 0.000 1.027 164 Y CB 1.016 39.611 38.460 0.224 0.000 1.306 164 Y HN 0.689 nan 8.280 nan 0.000 0.446 165 H N 4.846 123.598 119.070 -0.530 0.000 2.854 165 H HA 0.350 4.671 4.556 -0.392 0.000 0.275 165 H C -0.992 173.825 175.328 -0.852 0.000 1.198 165 H CA -0.285 55.354 56.048 -0.682 0.000 1.489 165 H CB 1.158 30.590 29.762 -0.550 0.000 1.519 165 H HN 0.694 nan 8.280 nan 0.000 0.503 166 S N 3.319 118.344 115.700 -1.125 0.000 2.546 166 S HA -0.040 4.196 4.470 -0.390 0.000 0.290 166 S C 1.220 175.428 174.600 -0.655 0.000 1.262 166 S CA -0.195 57.576 58.200 -0.714 0.000 1.083 166 S CB 0.700 63.784 63.200 -0.194 0.000 0.859 166 S HN 0.747 nan 8.310 nan 0.000 0.495 167 Q N 3.527 123.061 119.800 -0.444 0.000 2.451 167 Q HA 0.020 4.126 4.340 -0.390 0.000 0.206 167 Q C 1.720 177.596 176.000 -0.206 0.000 0.947 167 Q CA 0.458 56.045 55.803 -0.359 0.000 0.937 167 Q CB 0.091 28.691 28.738 -0.229 0.000 1.025 167 Q HN 0.710 nan 8.270 nan 0.000 0.511 168 K N 0.503 120.817 120.400 -0.144 0.000 2.078 168 K HA -0.057 4.029 4.320 -0.390 0.000 0.203 168 K C 1.817 178.379 176.600 -0.063 0.000 1.043 168 K CA 1.694 57.939 56.287 -0.070 0.000 0.960 168 K CB 0.292 32.782 32.500 -0.017 0.000 0.761 168 K HN 0.205 nan 8.250 nan 0.000 0.448 169 T N -3.740 110.778 114.554 -0.060 0.000 3.037 169 T HA 0.200 4.316 4.350 -0.390 0.000 0.252 169 T C 1.308 175.971 174.700 -0.062 0.000 1.073 169 T CA 0.732 62.816 62.100 -0.026 0.000 1.091 169 T CB 0.472 69.367 68.868 0.046 0.000 0.935 169 T HN 0.382 nan 8.240 nan 0.000 0.488 170 G N 1.727 110.426 108.800 -0.169 0.000 2.179 170 G HA2 -0.232 3.494 3.960 -0.390 0.000 0.260 170 G HA3 -0.232 3.494 3.960 -0.390 0.000 0.260 170 G C -0.040 174.801 174.900 -0.098 0.000 0.977 170 G CA 0.108 45.104 45.100 -0.174 0.000 0.641 170 G HN 0.654 nan 8.290 nan 0.000 0.533 171 K N -0.221 120.127 120.400 -0.085 0.000 2.144 171 K HA 0.538 4.624 4.320 -0.390 0.000 0.270 171 K C -0.598 175.943 176.600 -0.098 0.000 1.005 171 K CA -0.480 55.786 56.287 -0.035 0.000 0.932 171 K CB 0.908 33.378 32.500 -0.050 0.000 1.021 171 K HN 0.177 nan 8.250 nan 0.000 0.462 172 Y N 1.162 121.395 120.300 -0.111 0.000 2.342 172 Y HA 0.287 4.601 4.550 -0.393 0.000 0.334 172 Y C -0.347 175.388 175.900 -0.276 0.000 1.067 172 Y CA -0.380 57.727 58.100 0.012 0.000 1.128 172 Y CB 0.871 39.476 38.460 0.242 0.000 1.200 172 Y HN 0.411 nan 8.280 nan 0.000 0.464 173 Y N 0.314 120.820 120.300 0.344 0.000 2.602 173 Y HA 0.790 5.107 4.550 -0.388 0.000 0.342 173 Y C -0.476 175.560 175.900 0.227 0.000 1.029 173 Y CA -1.544 56.733 58.100 0.296 0.000 1.080 173 Y CB 2.019 40.686 38.460 0.345 0.000 1.284 173 Y HN 0.569 nan 8.280 nan 0.000 0.485 174 A N 3.191 126.198 122.820 0.312 0.000 2.353 174 A HA 0.788 4.874 4.320 -0.390 0.000 0.299 174 A C -1.184 176.393 177.584 -0.012 0.000 1.089 174 A CA -0.856 51.233 52.037 0.088 0.000 0.736 174 A CB 0.633 19.780 19.000 0.245 0.000 1.195 174 A HN 0.583 nan 8.150 nan 0.000 0.447 175 M N 3.105 122.522 119.600 -0.305 0.000 2.268 175 M HA 0.618 4.864 4.480 -0.390 0.000 0.344 175 M C -0.661 175.452 176.300 -0.312 0.000 1.106 175 M CA -0.742 54.388 55.300 -0.284 0.000 1.010 175 M CB 0.654 33.197 32.600 -0.096 0.000 1.649 175 M HN 0.363 nan 8.290 nan 0.000 0.443 176 V N 0.270 120.045 119.914 -0.232 0.000 2.914 176 V HA 0.886 4.772 4.120 -0.390 0.000 0.314 176 V C -0.119 175.923 176.094 -0.086 0.000 1.084 176 V CA -0.569 61.730 62.300 -0.002 0.000 0.963 176 V CB 1.806 33.708 31.823 0.132 0.000 1.025 176 V HN 0.981 nan 8.190 nan 0.000 0.432 177 T N 0.591 115.194 114.554 0.081 0.000 2.831 177 T HA 0.878 4.995 4.350 -0.390 0.000 0.287 177 T C -0.091 174.709 174.700 0.166 0.000 1.070 177 T CA 0.247 62.420 62.100 0.121 0.000 1.010 177 T CB 1.947 70.934 68.868 0.198 0.000 1.264 177 T HN 1.318 nan 8.240 nan 0.000 0.532 178 G N 0.377 109.276 108.800 0.166 0.000 3.022 178 G HA2 0.488 4.214 3.960 -0.390 0.000 0.284 178 G HA3 0.488 4.214 3.960 -0.390 0.000 0.284 178 G C -0.059 174.905 174.900 0.106 0.000 1.375 178 G CA -0.498 44.685 45.100 0.138 0.000 0.902 178 G HN 0.549 nan 8.290 nan 0.000 0.538 179 K N -0.203 120.173 120.400 -0.039 0.000 2.432 179 K HA 0.057 4.143 4.320 -0.390 0.000 0.196 179 K C 1.048 177.633 176.600 -0.026 0.000 1.038 179 K CA 0.753 56.963 56.287 -0.128 0.000 0.986 179 K CB 0.502 32.873 32.500 -0.216 0.000 0.782 179 K HN 0.619 nan 8.250 nan 0.000 0.485 180 E N -0.663 119.545 120.200 0.014 0.000 2.603 180 E HA 0.146 4.262 4.350 -0.390 0.000 0.211 180 E C 0.318 176.949 176.600 0.053 0.000 0.995 180 E CA 0.114 56.532 56.400 0.029 0.000 0.990 180 E CB 0.921 30.631 29.700 0.017 0.000 1.036 180 E HN 0.352 nan 8.360 nan 0.000 0.475 181 G N 1.835 110.681 108.800 0.076 0.000 2.184 181 G HA2 -0.229 3.497 3.960 -0.390 0.000 0.206 181 G HA3 -0.229 3.497 3.960 -0.390 0.000 0.206 181 G C -0.070 174.882 174.900 0.086 0.000 0.995 181 G CA -0.433 44.719 45.100 0.086 0.000 0.651 181 G HN 0.225 nan 8.290 nan 0.000 0.511 182 E N -0.491 119.753 120.200 0.073 0.000 2.415 182 E HA 0.549 4.665 4.350 -0.390 0.000 0.262 182 E C -0.429 176.205 176.600 0.056 0.000 1.038 182 E CA 0.119 56.550 56.400 0.052 0.000 0.921 182 E CB 0.667 30.384 29.700 0.027 0.000 0.950 182 E HN 0.368 nan 8.360 nan 0.000 0.438 183 F N 1.055 120.860 119.950 -0.242 0.000 2.591 183 F HA 0.408 4.325 4.527 -1.016 0.000 0.309 183 F C -1.110 174.444 175.800 -0.410 0.000 1.098 183 F CA -0.522 57.215 58.000 -0.437 0.000 0.937 183 F CB 1.772 40.176 39.000 -0.992 0.000 1.250 183 F HN 0.366 nan 8.300 nan 0.000 0.447 184 E N 3.903 123.348 120.200 -1.260 0.000 2.321 184 E HA 0.206 4.322 4.350 -0.390 0.000 0.281 184 E C -1.855 174.140 176.600 -1.008 0.000 0.910 184 E CA -0.849 55.015 56.400 -0.894 0.000 0.770 184 E CB 2.467 31.939 29.700 -0.381 0.000 1.225 184 E HN 0.652 nan 8.360 nan 0.000 0.417 185 Q N 2.944 122.286 119.800 -0.763 0.000 2.340 185 Q HA 0.415 4.521 4.340 -0.390 0.000 0.268 185 Q C -1.749 174.087 176.000 -0.273 0.000 1.031 185 Q CA -0.625 54.945 55.803 -0.389 0.000 0.804 185 Q CB 1.148 29.770 28.738 -0.194 0.000 1.286 185 Q HN 0.491 nan 8.270 nan 0.000 0.448 186 Y N 1.019 121.345 120.300 0.043 0.000 2.429 186 Y HA 0.296 4.618 4.550 -0.379 0.000 0.342 186 Y C -0.288 175.727 175.900 0.193 0.000 1.004 186 Y CA -0.823 57.334 58.100 0.096 0.000 1.075 186 Y CB 1.971 40.456 38.460 0.043 0.000 1.214 186 Y HN 0.594 nan 8.280 nan 0.000 0.455 187 E N 3.598 123.961 120.200 0.271 0.000 2.174 187 E HA 0.404 4.520 4.350 -0.390 0.000 0.282 187 E C -1.513 175.122 176.600 0.060 0.000 0.992 187 E CA -0.470 55.952 56.400 0.036 0.000 0.803 187 E CB 0.656 30.382 29.700 0.044 0.000 1.090 187 E HN 0.602 nan 8.360 nan 0.000 0.396 188 L N 5.619 126.859 121.223 0.028 0.000 2.257 188 L HA 0.402 4.508 4.340 -0.390 0.000 0.290 188 L C -0.130 176.882 176.870 0.236 0.000 1.044 188 L CA -0.673 54.235 54.840 0.114 0.000 0.810 188 L CB 0.520 42.631 42.059 0.087 0.000 1.193 188 L HN 0.464 nan 8.230 nan 0.000 0.425 189 N N 2.510 121.329 118.700 0.198 0.000 2.265 189 N HA 0.596 5.102 4.740 -0.390 0.000 0.300 189 N C -0.818 174.839 175.510 0.246 0.000 1.148 189 N CA -0.730 52.448 53.050 0.214 0.000 0.772 189 N CB 2.539 41.082 38.487 0.093 0.000 1.434 189 N HN 0.512 nan 8.380 nan 0.000 0.481 190 A N 0.984 123.958 122.820 0.256 0.000 2.347 190 A HA 0.266 4.352 4.320 -0.390 0.000 0.287 190 A C 0.114 177.759 177.584 0.103 0.000 1.199 190 A CA -0.514 51.652 52.037 0.214 0.000 0.851 190 A CB -0.239 18.888 19.000 0.212 0.000 1.118 190 A HN 0.763 nan 8.150 nan 0.000 0.525 191 D N 1.927 122.382 120.400 0.092 0.000 2.414 191 D HA 0.146 4.552 4.640 -0.390 0.000 0.259 191 D C 0.337 176.664 176.300 0.044 0.000 1.269 191 D CA -0.341 53.700 54.000 0.068 0.000 1.028 191 D CB 0.421 41.268 40.800 0.079 0.000 1.093 191 D HN 0.372 nan 8.370 nan 0.000 0.545 192 K N -0.877 119.545 120.400 0.036 0.000 2.569 192 K HA 0.126 4.212 4.320 -0.390 0.000 0.193 192 K C 0.348 176.953 176.600 0.009 0.000 1.026 192 K CA 0.113 56.410 56.287 0.017 0.000 1.093 192 K CB -0.074 32.435 32.500 0.015 0.000 0.849 192 K HN 0.266 nan 8.250 nan 0.000 0.509 193 N N -0.352 118.362 118.700 0.023 0.000 2.181 193 N HA 0.053 4.559 4.740 -0.390 0.000 0.207 193 N C 0.470 175.877 175.510 -0.171 0.000 1.182 193 N CA 0.637 53.685 53.050 -0.003 0.000 0.893 193 N CB 1.713 40.278 38.487 0.130 0.000 1.032 193 N HN 0.246 nan 8.380 nan 0.000 0.513 194 G N 0.722 109.426 108.800 -0.160 0.000 2.215 194 G HA2 -0.217 3.509 3.960 -0.390 0.000 0.198 194 G HA3 -0.217 3.509 3.960 -0.390 0.000 0.198 194 G C -0.858 173.801 174.900 -0.401 0.000 1.047 194 G CA -0.262 44.667 45.100 -0.285 0.000 0.747 194 G HN 0.247 nan 8.290 nan 0.000 0.495 195 Y N -1.385 118.893 120.300 -0.037 0.000 2.677 195 Y HA 0.722 5.038 4.550 -0.389 0.000 0.334 195 Y C 0.510 176.368 175.900 -0.069 0.000 1.154 195 Y CA -1.444 56.614 58.100 -0.070 0.000 1.070 195 Y CB 1.259 39.672 38.460 -0.077 0.000 1.294 195 Y HN 0.113 nan 8.280 nan 0.000 0.475 196 I N 1.959 122.565 120.570 0.059 0.000 2.336 196 I HA 0.460 4.396 4.170 -0.390 0.000 0.292 196 I C -0.483 175.593 176.117 -0.069 0.000 0.991 196 I CA -0.413 60.847 61.300 -0.067 0.000 1.227 196 I CB 1.306 39.120 38.000 -0.310 0.000 1.366 196 I HN 0.634 nan 8.210 nan 0.000 0.466 197 S N 3.908 119.594 115.700 -0.023 0.000 2.600 197 S HA 0.872 5.108 4.470 -0.390 0.000 0.300 197 S C -0.353 174.242 174.600 -0.008 0.000 1.087 197 S CA -0.812 57.369 58.200 -0.033 0.000 0.965 197 S CB 2.156 65.358 63.200 0.004 0.000 1.089 197 S HN 0.755 nan 8.310 nan 0.000 0.496 198 G N 0.836 109.632 108.800 -0.008 0.000 2.513 198 G HA2 0.631 4.357 3.960 -0.390 0.000 0.317 198 G HA3 0.631 4.357 3.960 -0.390 0.000 0.317 198 G C -1.259 173.784 174.900 0.239 0.000 1.277 198 G CA -1.113 44.042 45.100 0.092 0.000 0.955 198 G HN 0.821 nan 8.290 nan 0.000 0.484 199 K N 1.977 122.539 120.400 0.270 0.000 2.394 199 K HA 0.414 4.500 4.320 -0.390 0.000 0.260 199 K C -0.375 176.286 176.600 0.102 0.000 0.967 199 K CA -0.992 55.414 56.287 0.198 0.000 0.855 199 K CB 2.531 35.094 32.500 0.106 0.000 1.101 199 K HN 0.282 nan 8.250 nan 0.000 0.433 200 K N 3.471 123.821 120.400 -0.083 0.000 2.253 200 K HA -0.026 4.060 4.320 -0.390 0.000 0.273 200 K C 0.877 177.347 176.600 -0.215 0.000 1.118 200 K CA 0.125 56.123 56.287 -0.482 0.000 1.100 200 K CB 0.313 32.524 32.500 -0.480 0.000 0.932 200 K HN 0.675 nan 8.250 nan 0.000 0.433 201 V N 1.229 121.053 119.914 -0.150 0.000 3.471 201 V HA 0.250 4.136 4.120 -0.390 0.000 0.258 201 V C 0.772 176.841 176.094 -0.041 0.000 1.192 201 V CA 0.101 62.385 62.300 -0.027 0.000 1.116 201 V CB -0.223 31.661 31.823 0.102 0.000 0.792 201 V HN 0.607 nan 8.190 nan 0.000 0.459 202 R N 0.085 120.517 120.500 -0.112 0.000 2.710 202 R HA 0.774 4.880 4.340 -0.390 0.000 0.270 202 R C -1.961 174.261 176.300 -0.131 0.000 1.021 202 R CA 0.140 56.210 56.100 -0.049 0.000 0.889 202 R CB 2.352 32.678 30.300 0.043 0.000 1.243 202 R HN 0.473 nan 8.270 nan 0.000 0.464 203 A N 2.336 125.147 122.820 -0.015 0.000 2.573 203 A HA 0.606 4.692 4.320 -0.390 0.000 0.299 203 A C -1.760 175.898 177.584 0.124 0.000 1.060 203 A CA -0.647 51.346 52.037 -0.073 0.000 0.736 203 A CB 0.833 19.763 19.000 -0.117 0.000 1.280 203 A HN 0.638 nan 8.150 nan 0.000 0.401 204 F N -0.212 119.803 119.950 0.109 0.000 2.779 204 F HA 0.919 5.714 4.527 0.446 0.000 0.316 204 F C -1.015 174.795 175.800 0.016 0.000 1.164 204 F CA -1.165 56.847 58.000 0.020 0.000 0.924 204 F CB 1.259 40.221 39.000 -0.064 0.000 1.348 204 F HN 0.572 nan 8.300 nan 0.000 0.467 205 K N 1.348 121.943 120.400 0.324 0.000 2.397 205 K HA 0.701 4.787 4.320 -0.390 0.000 0.253 205 K C -1.740 174.940 176.600 0.133 0.000 0.932 205 K CA -0.430 55.962 56.287 0.174 0.000 0.795 205 K CB 1.841 34.394 32.500 0.089 0.000 1.159 205 K HN 0.835 nan 8.250 nan 0.000 0.424 206 M N 3.004 122.659 119.600 0.093 0.000 2.528 206 M HA 0.306 4.552 4.480 -0.390 0.000 0.318 206 M C 1.352 177.660 176.300 0.013 0.000 1.195 206 M CA -0.626 54.674 55.300 -0.001 0.000 1.000 206 M CB 1.455 34.029 32.600 -0.043 0.000 1.615 206 M HN 0.765 nan 8.290 nan 0.000 0.469 207 N N 0.288 118.987 118.700 -0.002 0.000 2.091 207 N HA -0.152 4.354 4.740 -0.390 0.000 0.193 207 N C -0.050 175.496 175.510 0.060 0.000 1.021 207 N CA 1.682 54.755 53.050 0.039 0.000 0.862 207 N CB 0.336 38.862 38.487 0.065 0.000 1.018 207 N HN 0.724 nan 8.380 nan 0.000 0.429 208 S N -1.537 114.212 115.700 0.082 0.000 2.705 208 S HA 0.174 4.410 4.470 -0.390 0.000 0.280 208 S C -0.779 173.886 174.600 0.107 0.000 1.174 208 S CA -0.892 57.361 58.200 0.088 0.000 0.823 208 S CB 1.877 65.134 63.200 0.095 0.000 1.162 208 S HN 0.230 nan 8.310 nan 0.000 0.487 209 Q N 1.096 120.960 119.800 0.106 0.000 2.320 209 Q HA 0.269 4.375 4.340 -0.390 0.000 0.311 209 Q C -0.239 175.877 176.000 0.193 0.000 1.083 209 Q CA 0.684 56.569 55.803 0.137 0.000 1.001 209 Q CB -0.034 28.776 28.738 0.120 0.000 1.074 209 Q HN 0.788 nan 8.270 nan 0.000 0.379 210 T N 0.305 114.997 114.554 0.230 0.000 2.916 210 T HA 0.495 4.611 4.350 -0.390 0.000 0.292 210 T C 0.053 174.918 174.700 0.274 0.000 1.055 210 T CA -0.649 61.593 62.100 0.236 0.000 1.009 210 T CB 2.072 71.062 68.868 0.203 0.000 1.118 210 T HN 0.794 nan 8.240 nan 0.000 0.497 211 E N 0.503 120.808 120.200 0.176 0.000 2.895 211 E HA 0.201 4.317 4.350 -0.390 0.000 0.254 211 E C 1.025 177.659 176.600 0.056 0.000 1.139 211 E CA -0.007 56.414 56.400 0.035 0.000 1.832 211 E CB -0.099 29.461 29.700 -0.233 0.000 2.683 211 E HN 0.930 nan 8.360 nan 0.000 1.040 212 G N 2.464 111.319 108.800 0.091 0.000 2.272 212 G HA2 0.318 4.044 3.960 -0.390 0.000 0.247 212 G HA3 0.318 4.044 3.960 -0.390 0.000 0.247 212 G C -0.378 174.617 174.900 0.158 0.000 1.272 212 G CA 0.424 45.597 45.100 0.122 0.000 0.921 212 G HN 0.160 nan 8.290 nan 0.000 0.495 213 M N 2.200 121.896 119.600 0.159 0.000 2.322 213 M HA 0.610 4.856 4.480 -0.390 0.000 0.285 213 M C -0.806 175.607 176.300 0.188 0.000 1.119 213 M CA -0.277 55.130 55.300 0.177 0.000 0.953 213 M CB 2.246 34.932 32.600 0.142 0.000 1.701 213 M HN 0.791 nan 8.290 nan 0.000 0.479 214 A N 2.979 125.940 122.820 0.234 0.000 2.455 214 A HA 0.978 5.064 4.320 -0.390 0.000 0.300 214 A C -1.672 176.087 177.584 0.291 0.000 1.040 214 A CA -0.469 51.724 52.037 0.259 0.000 0.697 214 A CB 1.604 20.759 19.000 0.257 0.000 1.265 214 A HN 1.050 nan 8.150 nan 0.000 0.407 215 A N 1.696 124.682 122.820 0.278 0.000 2.335 215 A HA 0.635 4.721 4.320 -0.390 0.000 0.304 215 A C -0.946 176.869 177.584 0.384 0.000 1.118 215 A CA -0.441 51.743 52.037 0.245 0.000 0.757 215 A CB 0.784 19.886 19.000 0.171 0.000 1.188 215 A HN 0.739 nan 8.150 nan 0.000 0.460 216 D N 2.052 122.665 120.400 0.356 0.000 2.338 216 D HA 0.132 4.538 4.640 -0.390 0.000 0.255 216 D C -0.024 176.589 176.300 0.521 0.000 1.237 216 D CA 0.164 54.434 54.000 0.450 0.000 0.883 216 D CB 0.938 41.978 40.800 0.400 0.000 1.087 216 D HN 0.451 nan 8.370 nan 0.000 0.485 217 D N 2.718 123.431 120.400 0.522 0.000 2.312 217 D HA -0.072 4.335 4.640 -0.390 0.000 0.211 217 D C 1.335 177.735 176.300 0.166 0.000 0.964 217 D CA 0.798 54.982 54.000 0.307 0.000 0.877 217 D CB 0.430 41.299 40.800 0.114 0.000 0.924 217 D HN 0.603 nan 8.370 nan 0.000 0.515 218 E N -0.956 119.374 120.200 0.216 0.000 2.127 218 E HA -0.016 4.100 4.350 -0.390 0.000 0.191 218 E C 1.351 177.931 176.600 -0.033 0.000 0.964 218 E CA 0.321 56.735 56.400 0.024 0.000 0.832 218 E CB 0.023 29.697 29.700 -0.043 0.000 0.790 218 E HN 0.355 nan 8.360 nan 0.000 0.465 219 Y N 0.035 120.423 120.300 0.146 0.000 2.448 219 Y HA 0.138 4.453 4.550 -0.392 0.000 0.289 219 Y C 1.497 177.450 175.900 0.087 0.000 1.114 219 Y CA 0.705 58.864 58.100 0.098 0.000 1.235 219 Y CB 0.894 39.407 38.460 0.088 0.000 1.045 219 Y HN 0.152 nan 8.280 nan 0.000 0.554 220 G N 0.400 109.367 108.800 0.279 0.000 2.164 220 G HA2 -0.218 3.508 3.960 -0.390 0.000 0.212 220 G HA3 -0.218 3.508 3.960 -0.390 0.000 0.212 220 G C -0.337 174.566 174.900 0.006 0.000 1.031 220 G CA 0.114 45.327 45.100 0.189 0.000 0.730 220 G HN 0.187 nan 8.290 nan 0.000 0.501 221 S N -0.771 114.927 115.700 -0.003 0.000 2.537 221 S HA 0.811 5.047 4.470 -0.390 0.000 0.301 221 S C -0.417 174.010 174.600 -0.289 0.000 1.092 221 S CA -0.682 57.398 58.200 -0.199 0.000 1.048 221 S CB 2.341 65.375 63.200 -0.276 0.000 1.053 221 S HN 1.052 nan 8.310 nan 0.000 0.501 222 L N 2.642 123.641 121.223 -0.372 0.000 2.362 222 L HA 0.619 4.725 4.340 -0.390 0.000 0.275 222 L C -2.069 174.629 176.870 -0.286 0.000 0.998 222 L CA -0.468 54.234 54.840 -0.230 0.000 0.820 222 L CB 0.860 42.836 42.059 -0.138 0.000 1.270 222 L HN 0.659 nan 8.230 nan 0.000 0.415 223 Y N 5.688 126.060 120.300 0.120 0.000 2.326 223 Y HA 0.599 4.917 4.550 -0.386 0.000 0.331 223 Y C -0.223 175.787 175.900 0.184 0.000 0.962 223 Y CA -0.559 57.627 58.100 0.145 0.000 1.167 223 Y CB 1.493 40.002 38.460 0.081 0.000 1.148 223 Y HN 0.403 nan 8.280 nan 0.000 0.463 224 I N 3.213 124.021 120.570 0.396 0.000 2.404 224 I HA 0.594 4.530 4.170 -0.390 0.000 0.293 224 I C -0.224 176.121 176.117 0.380 0.000 0.992 224 I CA -1.028 60.480 61.300 0.347 0.000 1.149 224 I CB 1.727 39.919 38.000 0.321 0.000 1.315 224 I HN 0.664 nan 8.210 nan 0.000 0.446 225 A N 5.597 128.589 122.820 0.287 0.000 2.260 225 A HA 0.302 4.388 4.320 -0.390 0.000 0.312 225 A C -0.041 177.707 177.584 0.273 0.000 1.321 225 A CA -0.391 51.800 52.037 0.257 0.000 0.928 225 A CB 0.203 19.314 19.000 0.184 0.000 1.158 225 A HN 0.779 nan 8.150 nan 0.000 0.542 226 E N 3.017 123.419 120.200 0.338 0.000 1.986 226 E HA 0.124 4.240 4.350 -0.390 0.000 0.264 226 E C 0.396 177.126 176.600 0.217 0.000 1.023 226 E CA -0.198 56.389 56.400 0.311 0.000 0.834 226 E CB 0.252 30.231 29.700 0.466 0.000 1.111 226 E HN 0.807 nan 8.360 nan 0.000 0.417 227 E N 2.703 123.010 120.200 0.179 0.000 2.246 227 E HA -0.290 3.826 4.350 -0.390 0.000 0.232 227 E C 0.481 177.145 176.600 0.106 0.000 1.087 227 E CA 1.888 58.370 56.400 0.136 0.000 0.964 227 E CB 0.044 29.827 29.700 0.138 0.000 0.827 227 E HN 0.590 nan 8.360 nan 0.000 0.476 228 D N -0.890 119.574 120.400 0.106 0.000 2.349 228 D HA 0.046 4.452 4.640 -0.390 0.000 0.214 228 D C 1.276 177.621 176.300 0.075 0.000 1.063 228 D CA 0.229 54.276 54.000 0.078 0.000 0.847 228 D CB 0.432 41.273 40.800 0.068 0.000 0.933 228 D HN 0.177 nan 8.370 nan 0.000 0.513 229 E N 0.501 120.764 120.200 0.105 0.000 2.357 229 E HA 0.409 4.525 4.350 -0.390 0.000 0.190 229 E C 0.544 177.158 176.600 0.025 0.000 1.022 229 E CA 0.226 56.683 56.400 0.095 0.000 1.068 229 E CB 0.722 30.538 29.700 0.194 0.000 1.465 229 E HN 0.059 nan 8.360 nan 0.000 0.503 230 A N 0.324 123.157 122.820 0.022 0.000 2.515 230 A HA 0.661 4.747 4.320 -0.390 0.000 0.299 230 A C -1.437 176.075 177.584 -0.122 0.000 1.179 230 A CA -0.628 51.312 52.037 -0.161 0.000 0.656 230 A CB 0.637 19.355 19.000 -0.469 0.000 1.306 230 A HN 0.130 nan 8.150 nan 0.000 0.459 231 I N 0.446 120.878 120.570 -0.230 0.000 2.362 231 I HA 0.352 4.288 4.170 -0.390 0.000 0.289 231 I C -1.168 174.818 176.117 -0.218 0.000 0.994 231 I CA -0.109 61.138 61.300 -0.088 0.000 1.158 231 I CB 1.253 39.181 38.000 -0.120 0.000 1.315 231 I HN 0.661 nan 8.210 nan 0.000 0.451 232 W N 5.646 126.965 121.300 0.030 0.000 2.516 232 W HA 0.491 4.954 4.660 -0.329 0.000 0.343 232 W C 0.105 176.556 176.519 -0.114 0.000 1.094 232 W CA -0.604 56.684 57.345 -0.095 0.000 1.250 232 W CB 1.046 30.466 29.460 -0.066 0.000 1.308 232 W HN 0.230 nan 8.180 nan 0.000 0.588 233 K N 3.006 123.350 120.400 -0.094 0.000 2.559 233 K HA 0.424 4.510 4.320 -0.390 0.000 0.249 233 K C -1.460 174.907 176.600 -0.387 0.000 0.958 233 K CA -0.411 55.745 56.287 -0.218 0.000 0.901 233 K CB 0.433 32.830 32.500 -0.171 0.000 1.124 233 K HN 0.348 nan 8.250 nan 0.000 0.437 234 F N 0.192 120.035 119.950 -0.178 0.000 2.535 234 F HA 0.404 4.766 4.527 -0.275 0.000 0.367 234 F C 0.882 176.547 175.800 -0.225 0.000 1.096 234 F CA -0.720 57.172 58.000 -0.182 0.000 1.088 234 F CB 1.601 40.490 39.000 -0.186 0.000 1.387 234 F HN 0.276 nan 8.300 nan 0.000 0.494 235 S N -0.372 115.363 115.700 0.058 0.000 2.541 235 S HA 0.598 4.834 4.470 -0.390 0.000 0.283 235 S C 0.512 175.038 174.600 -0.122 0.000 1.196 235 S CA -0.166 57.999 58.200 -0.058 0.000 1.062 235 S CB 1.283 64.462 63.200 -0.035 0.000 1.009 235 S HN 0.704 nan 8.310 nan 0.000 0.502 236 A N 3.371 126.029 122.820 -0.270 0.000 2.132 236 A HA 0.245 4.332 4.320 -0.390 0.000 0.213 236 A C 0.654 177.952 177.584 -0.477 0.000 1.154 236 A CA 0.196 51.914 52.037 -0.531 0.000 0.753 236 A CB -0.136 18.170 19.000 -1.156 0.000 0.826 236 A HN 0.779 nan 8.150 nan 0.000 0.469 237 E N 0.839 120.893 120.200 -0.244 0.000 2.360 237 E HA 0.098 4.214 4.350 -0.390 0.000 0.269 237 E C -1.653 174.850 176.600 -0.161 0.000 1.022 237 E CA -1.872 54.430 56.400 -0.163 0.000 0.887 237 E CB 0.557 30.234 29.700 -0.039 0.000 0.990 237 E HN 0.213 nan 8.360 nan 0.000 0.426 238 P HA -0.178 nan 4.420 nan 0.000 0.219 238 P C 0.277 177.572 177.300 -0.009 0.000 1.146 238 P CA 1.247 64.296 63.100 -0.084 0.000 0.808 238 P CB 0.212 31.887 31.700 -0.042 0.000 0.779 239 D N -1.217 119.180 120.400 -0.005 0.000 2.325 239 D HA 0.085 4.491 4.640 -0.390 0.000 0.225 239 D C 1.887 178.191 176.300 0.007 0.000 1.096 239 D CA 0.089 54.096 54.000 0.012 0.000 0.844 239 D CB -1.095 39.716 40.800 0.019 0.000 0.925 239 D HN 0.093 nan 8.370 nan 0.000 0.513 240 G N -0.377 108.422 108.800 -0.000 0.000 2.551 240 G HA2 0.390 4.116 3.960 -0.390 0.000 0.216 240 G HA3 0.390 4.116 3.960 -0.390 0.000 0.216 240 G C 0.975 175.878 174.900 0.005 0.000 1.137 240 G CA 0.061 45.160 45.100 -0.001 0.000 0.798 240 G HN 0.741 nan 8.290 nan 0.000 0.536 241 G N -0.643 108.169 108.800 0.019 0.000 2.685 241 G HA2 0.054 3.780 3.960 -0.390 0.000 0.387 241 G HA3 0.054 3.780 3.960 -0.390 0.000 0.387 241 G C 0.666 175.521 174.900 -0.076 0.000 1.324 241 G CA 0.450 45.548 45.100 -0.005 0.000 0.878 241 G HN 1.179 nan 8.290 nan 0.000 0.527 242 S N -0.353 115.211 115.700 -0.226 0.000 2.614 242 S HA 0.238 4.474 4.470 -0.390 0.000 0.230 242 S C 0.541 174.953 174.600 -0.314 0.000 0.952 242 S CA 0.538 58.347 58.200 -0.652 0.000 0.949 242 S CB -0.241 62.547 63.200 -0.686 0.000 0.786 242 S HN 1.388 nan 8.310 nan 0.000 0.478 243 N N 1.815 120.437 118.700 -0.129 0.000 2.408 243 N HA 0.555 5.061 4.740 -0.390 0.000 0.257 243 N C -0.208 175.202 175.510 -0.167 0.000 1.064 243 N CA -0.375 52.606 53.050 -0.116 0.000 0.952 243 N CB 1.079 39.515 38.487 -0.085 0.000 1.093 243 N HN 0.281 nan 8.380 nan 0.000 0.490 244 G N 0.082 108.670 108.800 -0.353 0.000 2.682 244 G HA2 0.550 4.276 3.960 -0.390 0.000 0.300 244 G HA3 0.550 4.276 3.960 -0.390 0.000 0.300 244 G C -0.568 174.219 174.900 -0.189 0.000 1.391 244 G CA -0.757 43.944 45.100 -0.664 0.000 0.990 244 G HN 0.716 nan 8.290 nan 0.000 0.501 245 T N -1.691 112.753 114.554 -0.184 0.000 2.927 245 T HA 0.666 4.782 4.350 -0.390 0.000 0.281 245 T C -0.153 174.393 174.700 -0.257 0.000 0.998 245 T CA -0.643 61.378 62.100 -0.132 0.000 1.019 245 T CB 1.682 70.469 68.868 -0.136 0.000 1.061 245 T HN 0.436 nan 8.240 nan 0.000 0.518 246 V N 3.001 122.673 119.914 -0.403 0.000 2.439 246 V HA 0.245 4.131 4.120 -0.390 0.000 0.282 246 V C 0.899 176.793 176.094 -0.333 0.000 1.039 246 V CA -0.737 61.201 62.300 -0.603 0.000 0.913 246 V CB 1.079 32.469 31.823 -0.722 0.000 0.983 246 V HN 0.827 nan 8.190 nan 0.000 0.460 247 I N 1.772 122.161 120.570 -0.303 0.000 2.731 247 I HA 0.216 4.152 4.170 -0.390 0.000 0.260 247 I C 0.737 176.749 176.117 -0.175 0.000 1.138 247 I CA 1.255 62.432 61.300 -0.204 0.000 1.461 247 I CB -0.106 37.761 38.000 -0.221 0.000 1.128 247 I HN 0.679 nan 8.210 nan 0.000 0.438 248 D N -0.091 120.185 120.400 -0.207 0.000 2.683 248 D HA 0.277 4.683 4.640 -0.390 0.000 0.246 248 D C -0.891 175.329 176.300 -0.134 0.000 1.238 248 D CA -0.463 53.487 54.000 -0.083 0.000 0.759 248 D CB 2.235 43.097 40.800 0.104 0.000 1.349 248 D HN -0.084 nan 8.370 nan 0.000 0.426 249 R N 0.223 120.662 120.500 -0.101 0.000 2.732 249 R HA 0.710 4.816 4.340 -0.390 0.000 0.278 249 R C -0.138 176.129 176.300 -0.056 0.000 0.976 249 R CA -0.912 55.124 56.100 -0.107 0.000 0.963 249 R CB 1.552 31.782 30.300 -0.116 0.000 1.150 249 R HN 0.319 nan 8.270 nan 0.000 0.478 250 A N 1.971 124.770 122.820 -0.035 0.000 3.033 250 A HA 0.013 4.099 4.320 -0.390 0.000 0.250 250 A C 0.229 177.797 177.584 -0.027 0.000 1.633 250 A CA -0.234 51.797 52.037 -0.010 0.000 1.290 250 A CB -0.828 18.179 19.000 0.013 0.000 1.048 250 A HN 0.744 nan 8.150 nan 0.000 0.648 251 D N -0.936 119.430 120.400 -0.056 0.000 2.363 251 D HA 0.190 4.596 4.640 -0.390 0.000 0.226 251 D C 1.219 177.482 176.300 -0.062 0.000 1.020 251 D CA 0.769 54.728 54.000 -0.068 0.000 0.892 251 D CB -0.261 40.477 40.800 -0.102 0.000 0.900 251 D HN 0.740 nan 8.370 nan 0.000 0.531 252 G N 0.197 108.969 108.800 -0.048 0.000 2.176 252 G HA2 -0.375 3.351 3.960 -0.390 0.000 0.253 252 G HA3 -0.375 3.351 3.960 -0.390 0.000 0.253 252 G C 1.240 176.114 174.900 -0.044 0.000 0.979 252 G CA 0.293 45.371 45.100 -0.036 0.000 0.641 252 G HN 0.404 nan 8.290 nan 0.000 0.530 253 R N -1.072 119.368 120.500 -0.100 0.000 2.055 253 R HA 0.201 4.307 4.340 -0.390 0.000 0.221 253 R C 2.025 178.298 176.300 -0.045 0.000 1.154 253 R CA 1.413 57.423 56.100 -0.150 0.000 0.975 253 R CB -0.111 29.966 30.300 -0.372 0.000 0.869 253 R HN 0.663 nan 8.270 nan 0.000 0.437 254 H N -1.402 117.614 119.070 -0.091 0.000 2.615 254 H HA 0.283 4.605 4.556 -0.391 0.000 0.275 254 H C 0.031 175.376 175.328 0.028 0.000 0.981 254 H CA -0.231 55.771 56.048 -0.076 0.000 1.252 254 H CB 0.904 30.573 29.762 -0.155 0.000 1.447 254 H HN -0.071 nan 8.280 nan 0.000 0.498 255 L N 0.878 122.179 121.223 0.131 0.000 2.370 255 L HA 0.454 4.560 4.340 -0.390 0.000 0.266 255 L C -0.731 176.157 176.870 0.030 0.000 1.002 255 L CA -0.656 54.238 54.840 0.091 0.000 0.818 255 L CB 2.592 44.718 42.059 0.112 0.000 1.325 255 L HN -0.080 nan 8.230 nan 0.000 0.418 256 T N 1.824 116.386 114.554 0.012 0.000 2.881 256 T HA 0.354 4.470 4.350 -0.390 0.000 0.291 256 T C -2.673 172.027 174.700 0.000 0.000 0.990 256 T CA -1.320 60.778 62.100 -0.003 0.000 0.976 256 T CB 1.950 70.807 68.868 -0.018 0.000 0.970 256 T HN 0.214 nan 8.240 nan 0.000 0.438 257 P HA 0.043 nan 4.420 nan 0.000 0.261 257 P C -0.531 176.776 177.300 0.013 0.000 1.165 257 P CA 0.148 63.261 63.100 0.021 0.000 0.759 257 P CB 0.402 32.117 31.700 0.024 0.000 0.772 258 D N 2.490 122.902 120.400 0.020 0.000 2.294 258 D HA 0.289 4.695 4.640 -0.390 0.000 0.250 258 D C 0.500 176.823 176.300 0.040 0.000 1.058 258 D CA -0.140 53.885 54.000 0.042 0.000 0.950 258 D CB 0.722 41.557 40.800 0.059 0.000 1.158 258 D HN 0.221 nan 8.370 nan 0.000 0.453 259 I N 2.123 122.732 120.570 0.065 0.000 2.297 259 I HA 0.079 4.015 4.170 -0.390 0.000 0.291 259 I C 1.105 177.275 176.117 0.087 0.000 1.033 259 I CA -0.399 60.946 61.300 0.075 0.000 1.253 259 I CB 0.714 38.770 38.000 0.094 0.000 1.396 259 I HN 0.101 nan 8.210 nan 0.000 0.476 260 E N 4.213 124.459 120.200 0.076 0.000 3.310 260 E HA 0.338 4.454 4.350 -0.390 0.000 0.428 260 E C 0.670 177.332 176.600 0.105 0.000 0.365 260 E CA -0.395 56.053 56.400 0.080 0.000 2.592 260 E CB -0.219 29.517 29.700 0.060 0.000 2.230 260 E HN 0.593 nan 8.360 nan 0.000 0.451 261 G N 0.669 109.536 108.800 0.111 0.000 2.568 261 G HA2 0.239 3.965 3.960 -0.390 0.000 0.231 261 G HA3 0.239 3.965 3.960 -0.390 0.000 0.231 261 G C -0.592 174.413 174.900 0.175 0.000 1.261 261 G CA 0.041 45.224 45.100 0.139 0.000 0.855 261 G HN 0.001 nan 8.290 nan 0.000 0.576 262 L N -0.107 121.223 121.223 0.179 0.000 2.350 262 L HA 0.851 4.957 4.340 -0.390 0.000 0.260 262 L C 0.272 177.262 176.870 0.200 0.000 1.015 262 L CA -0.546 54.408 54.840 0.189 0.000 0.821 262 L CB 2.490 44.653 42.059 0.173 0.000 1.370 262 L HN 0.762 nan 8.230 nan 0.000 0.416 263 T N 1.947 116.622 114.554 0.202 0.000 2.957 263 T HA 0.646 4.762 4.350 -0.390 0.000 0.336 263 T C -1.660 173.137 174.700 0.162 0.000 1.462 263 T CA -0.333 61.891 62.100 0.207 0.000 1.073 263 T CB 0.786 69.802 68.868 0.247 0.000 1.319 263 T HN 0.339 nan 8.240 nan 0.000 0.485 264 I N 4.019 124.660 120.570 0.119 0.000 2.378 264 I HA 0.412 4.348 4.170 -0.390 0.000 0.291 264 I C -0.930 175.161 176.117 -0.044 0.000 0.992 264 I CA -0.978 60.299 61.300 -0.039 0.000 1.154 264 I CB 1.460 39.312 38.000 -0.247 0.000 1.315 264 I HN 0.646 nan 8.210 nan 0.000 0.448 265 Y N 7.272 127.485 120.300 -0.145 0.000 2.326 265 Y HA 0.385 4.700 4.550 -0.391 0.000 0.337 265 Y C -1.224 174.568 175.900 -0.179 0.000 1.023 265 Y CA -0.499 57.521 58.100 -0.132 0.000 1.143 265 Y CB 0.574 38.896 38.460 -0.230 0.000 1.183 265 Y HN 0.354 nan 8.280 nan 0.000 0.485 266 Y N 5.717 125.689 120.300 -0.547 0.000 2.434 266 Y HA 0.609 4.924 4.550 -0.392 0.000 0.341 266 Y C 0.493 176.064 175.900 -0.548 0.000 0.965 266 Y CA -0.426 57.447 58.100 -0.378 0.000 1.205 266 Y CB 0.532 38.874 38.460 -0.197 0.000 1.121 266 Y HN 0.801 nan 8.280 nan 0.000 0.507 267 A N 2.333 125.049 122.820 -0.173 0.000 2.239 267 A HA 0.869 4.955 4.320 -0.390 0.000 0.303 267 A C 0.044 177.687 177.584 0.098 0.000 1.114 267 A CA -0.398 51.664 52.037 0.042 0.000 0.871 267 A CB 0.144 19.243 19.000 0.164 0.000 1.201 267 A HN 0.771 nan 8.150 nan 0.000 0.506 268 A N -0.465 122.455 122.820 0.167 0.000 2.366 268 A HA 0.480 4.566 4.320 -0.390 0.000 0.249 268 A C -0.048 177.596 177.584 0.101 0.000 1.084 268 A CA 0.294 52.406 52.037 0.124 0.000 0.794 268 A CB -0.236 18.848 19.000 0.139 0.000 1.034 268 A HN 1.023 nan 8.150 nan 0.000 0.491 269 D N 0.134 120.578 120.400 0.073 0.000 2.689 269 D HA -0.191 4.215 4.640 -0.390 0.000 0.237 269 D C 0.996 177.341 176.300 0.075 0.000 1.148 269 D CA 2.129 56.165 54.000 0.060 0.000 0.656 269 D CB -1.547 39.292 40.800 0.065 0.000 1.050 269 D HN 1.918 nan 8.370 nan 0.000 0.426 270 G N -1.036 107.814 108.800 0.083 0.000 2.189 270 G HA2 -0.369 3.357 3.960 -0.390 0.000 0.267 270 G HA3 -0.369 3.357 3.960 -0.390 0.000 0.267 270 G C 0.587 175.619 174.900 0.220 0.000 0.975 270 G CA 0.987 46.196 45.100 0.181 0.000 0.644 270 G HN 0.443 nan 8.290 nan 0.000 0.537 271 K N 0.184 120.637 120.400 0.088 0.000 2.399 271 K HA 0.796 4.882 4.320 -0.390 0.000 0.247 271 K C 0.764 177.295 176.600 -0.115 0.000 1.036 271 K CA 0.281 56.546 56.287 -0.037 0.000 0.977 271 K CB 1.224 33.680 32.500 -0.072 0.000 1.272 271 K HN 1.306 nan 8.250 nan 0.000 0.501 272 G N -0.711 107.876 108.800 -0.356 0.000 2.340 272 G HA2 0.155 3.881 3.960 -0.390 0.000 0.282 272 G HA3 0.155 3.881 3.960 -0.390 0.000 0.282 272 G C -2.049 172.456 174.900 -0.659 0.000 1.312 272 G CA -0.924 43.952 45.100 -0.374 0.000 0.942 272 G HN 0.363 nan 8.290 nan 0.000 0.495 273 Y N -1.436 118.923 120.300 0.098 0.000 2.581 273 Y HA 0.722 5.038 4.550 -0.391 0.000 0.345 273 Y C -0.212 175.697 175.900 0.016 0.000 1.036 273 Y CA -0.954 57.175 58.100 0.047 0.000 1.042 273 Y CB 2.368 40.882 38.460 0.090 0.000 1.289 273 Y HN 0.625 nan 8.280 nan 0.000 0.471 274 L N 3.424 124.757 121.223 0.184 0.000 2.298 274 L HA 0.531 4.637 4.340 -0.390 0.000 0.284 274 L C -1.696 175.311 176.870 0.229 0.000 1.013 274 L CA -0.419 54.452 54.840 0.052 0.000 0.824 274 L CB 0.434 42.369 42.059 -0.206 0.000 1.221 274 L HN 0.457 nan 8.230 nan 0.000 0.418 275 L N 4.959 126.328 121.223 0.243 0.000 2.307 275 L HA 0.785 4.891 4.340 -0.390 0.000 0.282 275 L C 0.119 177.177 176.870 0.312 0.000 1.051 275 L CA -0.400 54.635 54.840 0.325 0.000 0.804 275 L CB 1.172 43.479 42.059 0.413 0.000 1.197 275 L HN 0.817 nan 8.230 nan 0.000 0.431 276 A N 2.094 125.114 122.820 0.333 0.000 2.414 276 A HA 0.542 4.628 4.320 -0.390 0.000 0.306 276 A C -0.354 177.378 177.584 0.246 0.000 1.054 276 A CA -0.457 51.746 52.037 0.277 0.000 0.724 276 A CB 1.709 20.877 19.000 0.280 0.000 1.267 276 A HN 0.592 nan 8.150 nan 0.000 0.418 277 S N 1.328 117.143 115.700 0.193 0.000 2.399 277 S HA 0.351 4.587 4.470 -0.390 0.000 0.301 277 S C 0.302 174.878 174.600 -0.039 0.000 1.093 277 S CA -0.053 58.183 58.200 0.060 0.000 1.077 277 S CB 0.137 63.404 63.200 0.111 0.000 0.980 277 S HN 1.103 nan 8.310 nan 0.000 0.494 278 S N 4.660 120.271 115.700 -0.147 0.000 3.729 278 S HA 0.161 4.397 4.470 -0.390 0.000 0.235 278 S C 1.204 175.706 174.600 -0.163 0.000 1.367 278 S CA -0.475 57.663 58.200 -0.103 0.000 0.907 278 S CB 0.056 63.205 63.200 -0.085 0.000 1.471 278 S HN 0.907 nan 8.310 nan 0.000 0.476 279 Q N 3.044 122.779 119.800 -0.108 0.000 2.297 279 Q HA -0.105 4.001 4.340 -0.390 0.000 0.208 279 Q C 1.884 177.836 176.000 -0.080 0.000 0.981 279 Q CA 1.569 57.312 55.803 -0.100 0.000 0.876 279 Q CB -0.468 28.245 28.738 -0.041 0.000 0.921 279 Q HN 0.907 nan 8.270 nan 0.000 0.446 280 G N 1.273 110.038 108.800 -0.059 0.000 2.418 280 G HA2 -0.262 3.464 3.960 -0.390 0.000 0.217 280 G HA3 -0.262 3.464 3.960 -0.390 0.000 0.217 280 G C 0.970 175.834 174.900 -0.059 0.000 1.158 280 G CA 1.065 46.138 45.100 -0.044 0.000 0.771 280 G HN 0.570 nan 8.290 nan 0.000 0.545 281 N N -1.367 117.283 118.700 -0.083 0.000 2.235 281 N HA 0.129 4.635 4.740 -0.390 0.000 0.231 281 N C 0.367 175.802 175.510 -0.126 0.000 1.177 281 N CA 0.231 53.227 53.050 -0.089 0.000 0.874 281 N CB 0.351 38.792 38.487 -0.078 0.000 1.097 281 N HN -0.014 nan 8.380 nan 0.000 0.518 282 S N -0.901 114.702 115.700 -0.161 0.000 3.631 282 S HA -0.186 4.050 4.470 -0.390 0.000 0.366 282 S C -0.196 174.214 174.600 -0.316 0.000 0.993 282 S CA 0.938 59.009 58.200 -0.215 0.000 1.167 282 S CB -1.809 61.319 63.200 -0.120 0.000 0.909 282 S HN 0.749 nan 8.310 nan 0.000 0.478 283 S N -0.500 114.949 115.700 -0.420 0.000 2.715 283 S HA 0.885 5.121 4.470 -0.390 0.000 0.307 283 S C -1.399 172.719 174.600 -0.803 0.000 1.119 283 S CA -0.596 57.324 58.200 -0.467 0.000 0.937 283 S CB 1.019 64.082 63.200 -0.229 0.000 1.150 283 S HN 0.307 nan 8.310 nan 0.000 0.521 284 Y N 0.374 120.382 120.300 -0.487 0.000 2.406 284 Y HA 0.672 4.988 4.550 -0.391 0.000 0.340 284 Y C 0.259 175.955 175.900 -0.341 0.000 0.975 284 Y CA -0.775 57.030 58.100 -0.492 0.000 1.056 284 Y CB 1.815 39.661 38.460 -1.023 0.000 1.210 284 Y HN 0.814 nan 8.280 nan 0.000 0.448 285 A N 4.128 126.971 122.820 0.039 0.000 2.312 285 A HA 0.864 4.950 4.320 -0.390 0.000 0.328 285 A C -0.805 176.806 177.584 0.046 0.000 1.158 285 A CA -0.644 51.420 52.037 0.044 0.000 0.821 285 A CB 0.516 19.605 19.000 0.149 0.000 1.170 285 A HN 0.748 nan 8.150 nan 0.000 0.490 286 I N 1.504 121.959 120.570 -0.192 0.000 2.436 286 I HA 0.442 4.378 4.170 -0.390 0.000 0.289 286 I C -1.200 174.699 176.117 -0.363 0.000 1.010 286 I CA -0.284 60.943 61.300 -0.123 0.000 1.098 286 I CB 1.465 39.382 38.000 -0.139 0.000 1.266 286 I HN 0.704 nan 8.210 nan 0.000 0.434 287 Y N 3.074 123.409 120.300 0.058 0.000 2.633 287 Y HA 0.415 4.735 4.550 -0.384 0.000 0.339 287 Y C 0.209 176.160 175.900 0.085 0.000 1.045 287 Y CA -0.963 57.165 58.100 0.047 0.000 1.098 287 Y CB 1.296 39.771 38.460 0.025 0.000 1.296 287 Y HN 0.444 nan 8.280 nan 0.000 0.494 288 E N 0.589 120.907 120.200 0.197 0.000 2.349 288 E HA 0.201 4.317 4.350 -0.390 0.000 0.262 288 E C 0.567 177.156 176.600 -0.017 0.000 1.088 288 E CA -0.549 55.887 56.400 0.059 0.000 0.899 288 E CB 1.144 30.847 29.700 0.006 0.000 1.044 288 E HN 0.489 nan 8.360 nan 0.000 0.420 289 R N 0.780 121.210 120.500 -0.117 0.000 2.090 289 R HA -0.045 4.061 4.340 -0.390 0.000 0.219 289 R C 0.166 176.364 176.300 -0.170 0.000 1.100 289 R CA 0.903 56.923 56.100 -0.134 0.000 0.991 289 R CB 0.225 30.435 30.300 -0.149 0.000 0.893 289 R HN 0.533 nan 8.270 nan 0.000 0.443 290 Q N -0.880 118.819 119.800 -0.168 0.000 2.368 290 Q HA 0.392 4.498 4.340 -0.390 0.000 0.237 290 Q C 0.889 176.800 176.000 -0.149 0.000 0.987 290 Q CA 0.405 56.081 55.803 -0.212 0.000 0.896 290 Q CB 0.274 28.954 28.738 -0.097 0.000 1.241 290 Q HN 0.353 nan 8.270 nan 0.000 0.485 291 G N 1.001 109.704 108.800 -0.163 0.000 2.660 291 G HA2 -0.359 3.367 3.960 -0.390 0.000 0.321 291 G HA3 -0.359 3.367 3.960 -0.390 0.000 0.321 291 G C 0.320 175.183 174.900 -0.061 0.000 1.246 291 G CA 0.427 45.473 45.100 -0.089 0.000 1.000 291 G HN 0.600 nan 8.290 nan 0.000 0.550 292 Q N 2.021 121.805 119.800 -0.026 0.000 2.373 292 Q HA 0.103 4.209 4.340 -0.390 0.000 0.206 292 Q C 0.828 176.842 176.000 0.023 0.000 0.942 292 Q CA 0.552 56.352 55.803 -0.006 0.000 0.953 292 Q CB -0.321 28.417 28.738 0.001 0.000 1.022 292 Q HN 0.696 nan 8.270 nan 0.000 0.502 293 N N 1.686 120.402 118.700 0.025 0.000 2.714 293 N HA -0.133 4.373 4.740 -0.390 0.000 0.253 293 N C -0.684 174.926 175.510 0.167 0.000 1.024 293 N CA 0.738 53.827 53.050 0.065 0.000 0.726 293 N CB -0.429 38.077 38.487 0.031 0.000 0.908 293 N HN 0.214 nan 8.380 nan 0.000 0.542 294 K N 0.673 121.159 120.400 0.144 0.000 2.295 294 K HA 0.050 4.136 4.320 -0.390 0.000 0.270 294 K C 0.454 177.194 176.600 0.233 0.000 1.011 294 K CA -0.292 56.109 56.287 0.189 0.000 0.953 294 K CB 0.506 33.070 32.500 0.107 0.000 0.956 294 K HN 0.248 nan 8.250 nan 0.000 0.477 295 Y N 1.743 122.082 120.300 0.065 0.000 2.526 295 Y HA -0.055 4.261 4.550 -0.391 0.000 0.330 295 Y C 0.818 176.600 175.900 -0.197 0.000 1.156 295 Y CA 0.237 58.199 58.100 -0.231 0.000 1.419 295 Y CB 0.446 38.661 38.460 -0.409 0.000 1.250 295 Y HN 0.291 nan 8.280 nan 0.000 0.540 296 V N 5.146 124.618 119.914 -0.737 0.000 2.599 296 V HA 0.441 4.327 4.120 -0.390 0.000 0.237 296 V C 0.699 176.270 176.094 -0.872 0.000 1.081 296 V CA 0.821 62.777 62.300 -0.573 0.000 1.107 296 V CB -0.427 31.228 31.823 -0.280 0.000 0.808 296 V HN 0.932 nan 8.190 nan 0.000 0.486 297 A N 0.116 122.310 122.820 -1.043 0.000 2.467 297 A HA 0.639 4.725 4.320 -0.390 0.000 0.301 297 A C -2.215 175.141 177.584 -0.379 0.000 1.126 297 A CA -0.063 51.613 52.037 -0.601 0.000 0.632 297 A CB 1.083 20.166 19.000 0.139 0.000 1.331 297 A HN 0.390 nan 8.150 nan 0.000 0.482 298 D N -1.009 119.366 120.400 -0.041 0.000 2.661 298 D HA 0.701 5.107 4.640 -0.390 0.000 0.228 298 D C -0.925 175.282 176.300 -0.154 0.000 1.210 298 D CA -0.125 53.871 54.000 -0.006 0.000 0.826 298 D CB 2.044 42.913 40.800 0.115 0.000 1.542 298 D HN 1.079 nan 8.370 nan 0.000 0.447 299 F N -1.834 117.861 119.950 -0.426 0.000 2.745 299 F HA 0.595 4.889 4.527 -0.390 0.000 0.316 299 F C -1.633 174.069 175.800 -0.164 0.000 1.155 299 F CA -0.907 56.726 58.000 -0.612 0.000 0.937 299 F CB 1.753 39.886 39.000 -1.444 0.000 1.361 299 F HN 0.238 nan 8.300 nan 0.000 0.472 300 Q N 1.164 120.953 119.800 -0.018 0.000 2.423 300 Q HA 0.606 4.712 4.340 -0.390 0.000 0.278 300 Q C -1.455 174.664 176.000 0.198 0.000 1.097 300 Q CA -1.042 54.798 55.803 0.061 0.000 0.809 300 Q CB 3.448 32.185 28.738 -0.003 0.000 1.391 300 Q HN 0.680 nan 8.270 nan 0.000 0.428 301 I N 2.367 123.077 120.570 0.234 0.000 2.307 301 I HA 0.181 4.118 4.170 -0.390 0.000 0.287 301 I C 0.368 176.561 176.117 0.127 0.000 1.054 301 I CA -0.293 61.130 61.300 0.204 0.000 1.218 301 I CB 0.894 39.033 38.000 0.232 0.000 1.398 301 I HN 0.615 nan 8.210 nan 0.000 0.475 302 T N 0.923 115.534 114.554 0.094 0.000 2.881 302 T HA 0.269 4.385 4.350 -0.390 0.000 0.278 302 T C 0.070 174.802 174.700 0.053 0.000 0.982 302 T CA -0.989 61.147 62.100 0.060 0.000 0.989 302 T CB 1.182 70.075 68.868 0.043 0.000 1.058 302 T HN 0.300 nan 8.240 nan 0.000 0.529 303 D N 0.773 121.195 120.400 0.037 0.000 2.488 303 D HA 0.394 4.800 4.640 -0.390 0.000 0.238 303 D C 0.534 176.853 176.300 0.033 0.000 1.138 303 D CA 0.537 54.556 54.000 0.031 0.000 0.873 303 D CB 0.918 41.731 40.800 0.021 0.000 1.183 303 D HN 0.806 nan 8.370 nan 0.000 0.458 304 G N 1.318 110.138 108.800 0.034 0.000 3.086 304 G HA2 0.402 4.128 3.960 -0.390 0.000 0.282 304 G HA3 0.402 4.128 3.960 -0.390 0.000 0.282 304 G C -1.928 172.990 174.900 0.031 0.000 1.343 304 G CA -0.658 44.462 45.100 0.034 0.000 0.895 304 G HN 0.208 nan 8.290 nan 0.000 0.557 305 P HA 0.027 nan 4.420 nan 0.000 0.227 305 P C 0.862 178.183 177.300 0.036 0.000 1.161 305 P CA 1.055 64.174 63.100 0.032 0.000 0.788 305 P CB 0.448 32.166 31.700 0.030 0.000 0.822 306 E N -0.759 119.465 120.200 0.040 0.000 2.413 306 E HA 0.130 4.246 4.350 -0.390 0.000 0.203 306 E C 0.006 176.628 176.600 0.036 0.000 0.957 306 E CA 0.470 56.897 56.400 0.044 0.000 0.950 306 E CB 0.145 29.879 29.700 0.057 0.000 0.957 306 E HN 0.024 nan 8.360 nan 0.000 0.497 307 T N 1.500 116.074 114.554 0.033 0.000 2.821 307 T HA 0.165 4.281 4.350 -0.390 0.000 0.306 307 T C -1.489 173.223 174.700 0.020 0.000 1.313 307 T CA -0.860 61.253 62.100 0.022 0.000 1.012 307 T CB 2.039 70.933 68.868 0.043 0.000 1.298 307 T HN 0.184 nan 8.240 nan 0.000 0.502 308 D N 0.231 120.636 120.400 0.007 0.000 2.348 308 D HA 0.468 4.874 4.640 -0.390 0.000 0.249 308 D C 0.829 177.147 176.300 0.030 0.000 1.110 308 D CA -0.451 53.555 54.000 0.011 0.000 0.967 308 D CB 0.691 41.487 40.800 -0.006 0.000 1.139 308 D HN 0.637 nan 8.370 nan 0.000 0.466 309 G N -0.820 108.001 108.800 0.035 0.000 2.525 309 G HA2 0.464 4.190 3.960 -0.390 0.000 0.276 309 G HA3 0.464 4.190 3.960 -0.390 0.000 0.276 309 G C -0.170 174.764 174.900 0.057 0.000 1.388 309 G CA -0.037 45.097 45.100 0.056 0.000 1.050 309 G HN 0.774 nan 8.290 nan 0.000 0.520 310 T N -3.012 111.593 114.554 0.085 0.000 2.924 310 T HA 0.717 4.833 4.350 -0.390 0.000 0.291 310 T C -0.431 174.298 174.700 0.049 0.000 1.045 310 T CA -0.237 61.913 62.100 0.083 0.000 1.015 310 T CB 1.796 70.767 68.868 0.172 0.000 1.103 310 T HN 1.285 nan 8.240 nan 0.000 0.496 311 S N 0.044 115.752 115.700 0.014 0.000 2.533 311 S HA 0.542 4.778 4.470 -0.390 0.000 0.271 311 S C -1.282 173.297 174.600 -0.035 0.000 1.143 311 S CA -0.975 57.212 58.200 -0.022 0.000 0.891 311 S CB 1.213 64.400 63.200 -0.021 0.000 1.105 311 S HN 0.836 nan 8.310 nan 0.000 0.468 312 D N 0.427 120.793 120.400 -0.058 0.000 2.689 312 D HA -0.120 4.286 4.640 -0.390 0.000 0.237 312 D C -0.330 175.946 176.300 -0.040 0.000 1.148 312 D CA 1.408 55.378 54.000 -0.050 0.000 0.656 312 D CB -1.952 38.829 40.800 -0.032 0.000 1.050 312 D HN 0.705 nan 8.370 nan 0.000 0.426 313 T N 0.135 114.661 114.554 -0.047 0.000 2.916 313 T HA 0.139 4.255 4.350 -0.390 0.000 0.303 313 T C 1.235 175.945 174.700 0.016 0.000 1.025 313 T CA 0.127 62.232 62.100 0.007 0.000 1.142 313 T CB 1.161 70.093 68.868 0.106 0.000 0.947 313 T HN 0.078 nan 8.240 nan 0.000 0.544 314 D N 1.556 121.976 120.400 0.033 0.000 2.634 314 D HA 0.276 4.683 4.640 -0.390 0.000 0.262 314 D C 1.211 177.566 176.300 0.092 0.000 1.354 314 D CA 0.120 54.150 54.000 0.049 0.000 1.028 314 D CB -0.025 40.797 40.800 0.037 0.000 1.061 314 D HN 0.614 nan 8.370 nan 0.000 0.387 315 G N 0.103 108.975 108.800 0.120 0.000 2.400 315 G HA2 0.581 4.307 3.960 -0.390 0.000 0.301 315 G HA3 0.581 4.307 3.960 -0.390 0.000 0.301 315 G C -0.440 174.557 174.900 0.162 0.000 1.154 315 G CA -0.437 44.756 45.100 0.154 0.000 0.852 315 G HN 0.349 nan 8.290 nan 0.000 0.511 316 I N -1.553 119.098 120.570 0.135 0.000 2.969 316 I HA 0.857 4.793 4.170 -0.390 0.000 0.307 316 I C -1.641 174.501 176.117 0.040 0.000 1.149 316 I CA -1.161 60.155 61.300 0.028 0.000 1.008 316 I CB 2.967 41.040 38.000 0.121 0.000 1.232 316 I HN 0.356 nan 8.210 nan 0.000 0.435 317 D N 1.619 121.979 120.400 -0.067 0.000 2.622 317 D HA 0.779 5.185 4.640 -0.390 0.000 0.255 317 D C -1.582 174.768 176.300 0.083 0.000 1.246 317 D CA -0.121 53.913 54.000 0.058 0.000 0.795 317 D CB 2.899 43.732 40.800 0.056 0.000 1.369 317 D HN 0.556 nan 8.370 nan 0.000 0.425 318 V N 0.844 120.876 119.914 0.197 0.000 3.147 318 V HA 0.740 4.626 4.120 -0.390 0.000 0.306 318 V C -1.332 174.888 176.094 0.209 0.000 1.209 318 V CA -0.878 61.575 62.300 0.254 0.000 1.023 318 V CB 2.209 34.221 31.823 0.315 0.000 1.059 318 V HN 0.516 nan 8.190 nan 0.000 0.435 319 L N 1.951 123.295 121.223 0.202 0.000 2.596 319 L HA 0.761 4.867 4.340 -0.390 0.000 0.265 319 L C 0.218 177.206 176.870 0.197 0.000 0.962 319 L CA 0.179 55.124 54.840 0.175 0.000 0.891 319 L CB 1.624 43.779 42.059 0.160 0.000 1.248 319 L HN 0.808 nan 8.230 nan 0.000 0.410 320 G N 3.649 112.521 108.800 0.119 0.000 3.343 320 G HA2 0.419 4.145 3.960 -0.390 0.000 0.264 320 G HA3 0.419 4.145 3.960 -0.390 0.000 0.264 320 G C -0.968 174.091 174.900 0.265 0.000 0.884 320 G CA 0.050 45.255 45.100 0.176 0.000 1.916 320 G HN 0.374 nan 8.290 nan 0.000 0.618 321 F N 0.364 120.361 119.950 0.078 0.000 2.631 321 F HA 0.611 4.904 4.527 -0.389 0.000 0.308 321 F C 0.422 176.248 175.800 0.044 0.000 1.097 321 F CA -1.106 56.909 58.000 0.025 0.000 0.952 321 F CB 1.713 40.688 39.000 -0.042 0.000 1.307 321 F HN 0.264 nan 8.300 nan 0.000 0.450 322 G N 4.191 112.671 108.800 -0.534 0.000 2.299 322 G HA2 0.378 4.104 3.960 -0.390 0.000 0.256 322 G HA3 0.378 4.104 3.960 -0.390 0.000 0.256 322 G C -0.648 174.208 174.900 -0.074 0.000 1.259 322 G CA -0.263 44.657 45.100 -0.300 0.000 0.943 322 G HN 0.415 nan 8.290 nan 0.000 0.479 323 L N 3.086 124.360 121.223 0.085 0.000 3.048 323 L HA 0.405 4.511 4.340 -0.390 0.000 0.234 323 L C 1.210 178.174 176.870 0.156 0.000 1.318 323 L CA 0.752 55.689 54.840 0.162 0.000 1.109 323 L CB -0.951 41.259 42.059 0.251 0.000 1.480 323 L HN 1.053 nan 8.230 nan 0.000 0.495 324 G N 1.518 110.346 108.800 0.046 0.000 2.685 324 G HA2 -0.161 3.565 3.960 -0.390 0.000 0.387 324 G HA3 -0.161 3.565 3.960 -0.390 0.000 0.387 324 G C -2.035 172.844 174.900 -0.034 0.000 1.324 324 G CA -0.252 44.855 45.100 0.012 0.000 0.878 324 G HN 0.163 nan 8.290 nan 0.000 0.527 325 P HA -0.014 nan 4.420 nan 0.000 0.221 325 P C 1.191 178.417 177.300 -0.124 0.000 1.150 325 P CA 1.935 64.987 63.100 -0.079 0.000 0.800 325 P CB -0.009 31.653 31.700 -0.063 0.000 0.787 326 E N -0.484 119.580 120.200 -0.227 0.000 2.158 326 E HA -0.098 4.018 4.350 -0.390 0.000 0.191 326 E C 0.231 176.480 176.600 -0.586 0.000 0.982 326 E CA 0.992 57.109 56.400 -0.472 0.000 0.823 326 E CB -0.939 28.331 29.700 -0.717 0.000 0.766 326 E HN 0.441 nan 8.360 nan 0.000 0.468 327 Y N 0.795 121.137 120.300 0.069 0.000 2.748 327 Y HA 0.286 4.603 4.550 -0.389 0.000 0.359 327 Y C -1.815 174.117 175.900 0.053 0.000 1.030 327 Y CA -2.266 55.898 58.100 0.106 0.000 1.169 327 Y CB 1.464 40.001 38.460 0.128 0.000 1.127 327 Y HN -0.003 nan 8.280 nan 0.000 0.644 328 P HA -0.109 nan 4.420 nan 0.000 0.223 328 P C 0.450 177.540 177.300 -0.350 0.000 1.151 328 P CA 1.344 64.335 63.100 -0.181 0.000 0.787 328 P CB 0.194 31.729 31.700 -0.275 0.000 0.788 329 F N -0.504 119.552 119.950 0.176 0.000 2.654 329 F HA 0.456 4.749 4.527 -0.391 0.000 0.303 329 F C 1.616 177.619 175.800 0.339 0.000 1.099 329 F CA 0.497 58.645 58.000 0.246 0.000 1.270 329 F CB 0.344 39.522 39.000 0.295 0.000 1.024 329 F HN 0.053 nan 8.300 nan 0.000 0.548 330 G N 1.483 110.520 108.800 0.396 0.000 2.548 330 G HA2 -0.044 3.682 3.960 -0.390 0.000 0.208 330 G HA3 -0.044 3.682 3.960 -0.390 0.000 0.208 330 G C -1.342 173.762 174.900 0.340 0.000 1.308 330 G CA -0.506 44.802 45.100 0.346 0.000 0.924 330 G HN 0.591 nan 8.290 nan 0.000 0.540 331 L N -3.371 118.010 121.223 0.264 0.000 2.612 331 L HA 0.837 4.943 4.340 -0.390 0.000 0.256 331 L C -1.308 175.734 176.870 0.286 0.000 0.949 331 L CA -1.197 53.767 54.840 0.206 0.000 0.867 331 L CB 2.037 44.000 42.059 -0.160 0.000 1.417 331 L HN 1.210 nan 8.230 nan 0.000 0.414 332 F N 3.491 123.558 119.950 0.195 0.000 2.411 332 F HA 0.730 5.023 4.527 -0.391 0.000 0.352 332 F C -0.904 174.963 175.800 0.112 0.000 1.123 332 F CA -0.520 57.599 58.000 0.199 0.000 1.044 332 F CB 1.612 40.789 39.000 0.295 0.000 1.135 332 F HN 0.325 nan 8.300 nan 0.000 0.461 333 V N 5.776 125.433 119.914 -0.428 0.000 2.435 333 V HA 0.847 4.733 4.120 -0.390 0.000 0.290 333 V C -0.239 175.546 176.094 -0.515 0.000 1.030 333 V CA -0.603 61.497 62.300 -0.333 0.000 0.881 333 V CB 1.061 32.795 31.823 -0.150 0.000 0.983 333 V HN 0.962 nan 8.190 nan 0.000 0.445 334 A N 3.415 126.077 122.820 -0.263 0.000 2.455 334 A HA 0.632 4.718 4.320 -0.390 0.000 0.300 334 A C -0.596 177.027 177.584 0.065 0.000 1.040 334 A CA -0.615 51.347 52.037 -0.125 0.000 0.697 334 A CB 1.776 20.677 19.000 -0.165 0.000 1.265 334 A HN 0.690 nan 8.150 nan 0.000 0.407 335 Q N 1.426 121.265 119.800 0.066 0.000 2.392 335 Q HA 0.066 4.172 4.340 -0.390 0.000 0.262 335 Q C -0.607 175.308 176.000 -0.141 0.000 1.003 335 Q CA 0.359 56.019 55.803 -0.237 0.000 0.888 335 Q CB 0.461 29.074 28.738 -0.209 0.000 1.260 335 Q HN 0.824 nan 8.270 nan 0.000 0.435 336 N N 1.687 120.245 118.700 -0.236 0.000 2.442 336 N HA 0.301 4.807 4.740 -0.390 0.000 0.274 336 N C 0.549 175.982 175.510 -0.128 0.000 1.002 336 N CA -0.167 52.815 53.050 -0.113 0.000 0.910 336 N CB 0.951 39.387 38.487 -0.085 0.000 1.244 336 N HN 0.707 nan 8.380 nan 0.000 0.492 337 G N 2.230 110.983 108.800 -0.077 0.000 2.421 337 G HA2 -0.108 3.618 3.960 -0.390 0.000 0.217 337 G HA3 -0.108 3.618 3.960 -0.390 0.000 0.217 337 G C 0.118 174.987 174.900 -0.051 0.000 1.143 337 G CA 0.710 45.771 45.100 -0.064 0.000 0.784 337 G HN 0.595 nan 8.290 nan 0.000 0.541 338 E N 0.433 120.609 120.200 -0.040 0.000 2.256 338 E HA 0.266 4.382 4.350 -0.390 0.000 0.243 338 E C -0.964 175.618 176.600 -0.030 0.000 0.925 338 E CA -0.524 55.859 56.400 -0.029 0.000 0.748 338 E CB 0.914 30.603 29.700 -0.019 0.000 1.206 338 E HN 0.199 nan 8.360 nan 0.000 0.428 339 N N 2.559 121.237 118.700 -0.037 0.000 2.444 339 N HA 0.281 4.787 4.740 -0.390 0.000 0.271 339 N C -1.218 174.276 175.510 -0.026 0.000 1.069 339 N CA -0.296 52.733 53.050 -0.036 0.000 0.965 339 N CB 0.465 38.925 38.487 -0.046 0.000 1.092 339 N HN 0.260 nan 8.380 nan 0.000 0.476 340 I N 2.880 123.434 120.570 -0.027 0.000 2.390 340 I HA 0.245 4.181 4.170 -0.390 0.000 0.283 340 I C -0.671 175.415 176.117 -0.052 0.000 1.016 340 I CA -0.464 60.821 61.300 -0.024 0.000 1.151 340 I CB 1.231 39.223 38.000 -0.013 0.000 1.293 340 I HN 0.409 nan 8.210 nan 0.000 0.458 341 D N 5.869 126.234 120.400 -0.058 0.000 2.256 341 D HA 0.302 4.708 4.640 -0.390 0.000 0.240 341 D C 0.202 176.450 176.300 -0.086 0.000 1.062 341 D CA -0.069 53.838 54.000 -0.155 0.000 0.832 341 D CB 0.818 41.541 40.800 -0.128 0.000 1.135 341 D HN 0.457 nan 8.370 nan 0.000 0.484 342 H N 1.828 120.910 119.070 0.020 0.000 2.741 342 H HA -0.213 4.110 4.556 -0.390 0.000 0.305 342 H C 1.296 176.633 175.328 0.015 0.000 1.169 342 H CA 1.073 57.132 56.048 0.018 0.000 1.144 342 H CB -1.315 28.458 29.762 0.018 0.000 1.397 342 H HN 0.876 nan 8.280 nan 0.000 0.409 343 G N -0.863 107.979 108.800 0.070 0.000 2.205 343 G HA2 -0.302 3.424 3.960 -0.390 0.000 0.261 343 G HA3 -0.302 3.424 3.960 -0.390 0.000 0.261 343 G C 0.226 175.152 174.900 0.043 0.000 0.980 343 G CA 0.651 45.781 45.100 0.051 0.000 0.632 343 G HN 0.504 nan 8.290 nan 0.000 0.533 344 Q N -0.179 119.653 119.800 0.053 0.000 2.248 344 Q HA 0.584 4.690 4.340 -0.390 0.000 0.263 344 Q C -0.095 175.920 176.000 0.025 0.000 1.007 344 Q CA -0.829 54.999 55.803 0.042 0.000 0.877 344 Q CB 1.626 30.399 28.738 0.059 0.000 1.315 344 Q HN 0.258 nan 8.270 nan 0.000 0.454 345 K N 0.591 121.003 120.400 0.019 0.000 2.379 345 K HA 0.426 4.512 4.320 -0.390 0.000 0.284 345 K C -0.861 175.747 176.600 0.014 0.000 1.044 345 K CA 0.107 56.401 56.287 0.011 0.000 0.974 345 K CB 0.490 32.996 32.500 0.010 0.000 0.962 345 K HN 0.677 nan 8.250 nan 0.000 0.474 346 A N 3.668 126.492 122.820 0.007 0.000 2.443 346 A HA 0.551 4.637 4.320 -0.390 0.000 0.278 346 A C -0.856 176.730 177.584 0.004 0.000 1.252 346 A CA -0.933 51.110 52.037 0.011 0.000 0.816 346 A CB 0.688 19.693 19.000 0.009 0.000 1.369 346 A HN 0.722 nan 8.150 nan 0.000 0.446 347 N N 0.721 119.427 118.700 0.010 0.000 2.424 347 N HA 0.261 4.767 4.740 -0.390 0.000 0.257 347 N C -0.161 175.340 175.510 -0.014 0.000 1.250 347 N CA -0.125 52.928 53.050 0.006 0.000 0.946 347 N CB 0.236 38.738 38.487 0.024 0.000 1.175 347 N HN 0.635 nan 8.380 nan 0.000 0.477 348 Q N 0.375 120.155 119.800 -0.034 0.000 2.479 348 Q HA 0.104 4.210 4.340 -0.390 0.000 0.267 348 Q C 0.101 176.029 176.000 -0.121 0.000 1.071 348 Q CA 0.490 56.236 55.803 -0.094 0.000 0.935 348 Q CB 0.428 29.093 28.738 -0.121 0.000 1.295 348 Q HN 0.815 nan 8.270 nan 0.000 0.476 349 N N -1.375 117.179 118.700 -0.243 0.000 3.449 349 N HA 0.476 4.982 4.740 -0.390 0.000 0.312 349 N C -1.545 173.641 175.510 -0.539 0.000 1.557 349 N CA -0.819 52.075 53.050 -0.260 0.000 0.864 349 N CB 0.806 39.253 38.487 -0.067 0.000 1.799 349 N HN 0.256 nan 8.380 nan 0.000 0.554 350 F N -0.241 119.632 119.950 -0.129 0.000 2.546 350 F HA 0.567 4.859 4.527 -0.392 0.000 0.320 350 F C -0.312 175.430 175.800 -0.096 0.000 1.076 350 F CA -0.696 57.233 58.000 -0.119 0.000 0.928 350 F CB 2.045 40.942 39.000 -0.172 0.000 1.189 350 F HN 0.286 nan 8.300 nan 0.000 0.465 351 K N 1.988 122.443 120.400 0.092 0.000 2.182 351 K HA 0.640 4.726 4.320 -0.390 0.000 0.262 351 K C -1.106 175.523 176.600 0.048 0.000 0.957 351 K CA -0.491 55.833 56.287 0.063 0.000 0.842 351 K CB 1.379 33.920 32.500 0.068 0.000 1.099 351 K HN 0.449 nan 8.250 nan 0.000 0.438 352 M N 2.583 122.213 119.600 0.049 0.000 2.101 352 M HA 0.349 4.595 4.480 -0.390 0.000 0.340 352 M C -1.079 175.273 176.300 0.087 0.000 1.057 352 M CA -0.525 54.781 55.300 0.011 0.000 0.984 352 M CB 1.593 34.151 32.600 -0.069 0.000 1.560 352 M HN 0.120 nan 8.290 nan 0.000 0.435 353 V N 5.755 125.756 119.914 0.145 0.000 2.409 353 V HA 0.482 4.368 4.120 -0.390 0.000 0.291 353 V C -2.321 173.918 176.094 0.241 0.000 1.020 353 V CA -1.933 60.497 62.300 0.216 0.000 0.848 353 V CB 1.728 33.729 31.823 0.297 0.000 0.990 353 V HN 0.602 nan 8.190 nan 0.000 0.430 354 P HA -0.028 nan 4.420 nan 0.000 0.266 354 P C 0.697 178.161 177.300 0.273 0.000 1.215 354 P CA 0.064 63.362 63.100 0.331 0.000 0.763 354 P CB 0.470 32.370 31.700 0.334 0.000 0.806 355 W N 5.839 127.242 121.300 0.172 0.000 2.305 355 W HA -0.254 4.173 4.660 -0.389 0.000 0.308 355 W C 1.493 177.998 176.519 -0.024 0.000 1.226 355 W CA 1.855 59.253 57.345 0.088 0.000 1.253 355 W CB 0.013 29.588 29.460 0.191 0.000 1.146 355 W HN 0.467 nan 8.180 nan 0.000 0.507 356 E N 0.894 121.052 120.200 -0.069 0.000 2.267 356 E HA -0.256 3.860 4.350 -0.390 0.000 0.197 356 E C 1.814 178.192 176.600 -0.370 0.000 0.998 356 E CA 1.310 57.505 56.400 -0.342 0.000 0.830 356 E CB -0.897 28.613 29.700 -0.316 0.000 0.751 356 E HN 0.325 nan 8.360 nan 0.000 0.491 357 R N 0.082 120.424 120.500 -0.264 0.000 2.189 357 R HA 0.159 4.265 4.340 -0.390 0.000 0.218 357 R C 2.291 178.347 176.300 -0.407 0.000 1.074 357 R CA 1.015 56.968 56.100 -0.245 0.000 0.991 357 R CB -0.018 30.221 30.300 -0.103 0.000 0.883 357 R HN 0.271 nan 8.270 nan 0.000 0.457 358 I N -1.080 119.090 120.570 -0.668 0.000 3.081 358 I HA 0.039 3.975 4.170 -0.390 0.000 0.274 358 I C 2.076 177.530 176.117 -1.105 0.000 1.178 358 I CA 0.394 61.136 61.300 -0.931 0.000 1.460 358 I CB 0.019 37.254 38.000 -1.274 0.000 1.137 358 I HN 0.115 nan 8.210 nan 0.000 0.443 359 A N 0.656 122.749 122.820 -1.212 0.000 1.897 359 A HA -0.247 3.839 4.320 -0.390 0.000 0.215 359 A C 1.937 179.171 177.584 -0.584 0.000 1.181 359 A CA 2.059 53.581 52.037 -0.858 0.000 0.620 359 A CB -0.662 17.918 19.000 -0.700 0.000 0.821 359 A HN 0.395 nan 8.150 nan 0.000 0.443 360 D N -0.321 119.771 120.400 -0.513 0.000 2.158 360 D HA -0.168 4.238 4.640 -0.390 0.000 0.197 360 D C 1.803 177.873 176.300 -0.383 0.000 0.995 360 D CA 1.408 55.204 54.000 -0.340 0.000 0.846 360 D CB 0.066 40.716 40.800 -0.249 0.000 0.941 360 D HN 0.225 nan 8.370 nan 0.000 0.456 361 K N 0.060 120.122 120.400 -0.564 0.000 2.288 361 K HA -0.010 4.076 4.320 -0.390 0.000 0.201 361 K C 1.862 178.071 176.600 -0.652 0.000 1.048 361 K CA 0.618 56.494 56.287 -0.685 0.000 0.956 361 K CB -0.039 31.751 32.500 -1.183 0.000 0.746 361 K HN 0.564 nan 8.250 nan 0.000 0.461 362 I N -3.870 116.321 120.570 -0.632 0.000 3.976 362 I HA 0.322 4.258 4.170 -0.390 0.000 0.337 362 I C 0.727 176.639 176.117 -0.341 0.000 1.359 362 I CA 0.207 61.228 61.300 -0.465 0.000 1.098 362 I CB 0.226 37.944 38.000 -0.470 0.000 1.027 362 I HN 0.083 nan 8.210 nan 0.000 0.394 363 G N 1.889 110.470 108.800 -0.365 0.000 2.143 363 G HA2 -0.321 3.405 3.960 -0.390 0.000 0.249 363 G HA3 -0.321 3.405 3.960 -0.390 0.000 0.249 363 G C -0.143 174.458 174.900 -0.499 0.000 0.981 363 G CA 0.044 44.916 45.100 -0.379 0.000 0.665 363 G HN 0.445 nan 8.290 nan 0.000 0.528 364 F N 3.372 122.958 119.950 -0.606 0.000 2.411 364 F HA 0.648 4.941 4.527 -0.389 0.000 0.355 364 F C 0.045 175.528 175.800 -0.529 0.000 1.117 364 F CA -1.724 56.032 58.000 -0.407 0.000 1.139 364 F CB 0.624 39.573 39.000 -0.084 0.000 1.120 364 F HN 0.177 nan 8.300 nan 0.000 0.493 365 H N 6.348 125.112 119.070 -0.510 0.000 2.786 365 H HA 0.322 4.645 4.556 -0.389 0.000 0.284 365 H C -2.362 172.582 175.328 -0.640 0.000 1.104 365 H CA -2.085 53.646 56.048 -0.528 0.000 1.339 365 H CB 0.682 30.286 29.762 -0.264 0.000 1.427 365 H HN 0.420 nan 8.280 nan 0.000 0.497 366 P HA 0.092 nan 4.420 nan 0.000 0.275 366 P C 0.069 177.433 177.300 0.107 0.000 1.227 366 P CA -0.399 62.540 63.100 -0.268 0.000 0.781 366 P CB 1.248 32.990 31.700 0.072 0.000 0.906 367 Q N 1.970 121.855 119.800 0.141 0.000 2.307 367 Q HA 0.097 4.203 4.340 -0.390 0.000 0.259 367 Q C 0.990 177.096 176.000 0.178 0.000 0.998 367 Q CA -0.233 55.662 55.803 0.154 0.000 0.923 367 Q CB 0.976 29.776 28.738 0.103 0.000 1.196 367 Q HN 0.263 nan 8.270 nan 0.000 0.416 368 V N 4.780 124.799 119.914 0.175 0.000 2.453 368 V HA -0.267 3.619 4.120 -0.390 0.000 0.252 368 V C 1.461 177.497 176.094 -0.098 0.000 1.068 368 V CA 2.530 64.792 62.300 -0.063 0.000 1.070 368 V CB -0.308 31.373 31.823 -0.238 0.000 0.664 368 V HN 0.916 nan 8.190 nan 0.000 0.461 369 N N -0.862 117.821 118.700 -0.028 0.000 2.270 369 N HA -0.002 4.504 4.740 -0.390 0.000 0.198 369 N C 1.000 176.523 175.510 0.021 0.000 1.117 369 N CA 0.045 53.078 53.050 -0.029 0.000 0.845 369 N CB 0.272 38.748 38.487 -0.017 0.000 0.980 369 N HN 0.409 nan 8.380 nan 0.000 0.486 370 K N 0.669 121.103 120.400 0.057 0.000 2.792 370 K HA 0.208 4.294 4.320 -0.390 0.000 0.207 370 K C -0.420 176.258 176.600 0.130 0.000 1.103 370 K CA -0.191 56.150 56.287 0.089 0.000 1.048 370 K CB 0.621 33.176 32.500 0.092 0.000 0.777 370 K HN 0.170 nan 8.250 nan 0.000 0.468 371 Q N 0.499 120.384 119.800 0.143 0.000 2.260 371 Q HA 0.259 4.365 4.340 -0.390 0.000 0.242 371 Q C -0.389 175.769 176.000 0.264 0.000 0.932 371 Q CA -0.682 55.248 55.803 0.212 0.000 0.891 371 Q CB 2.147 31.003 28.738 0.197 0.000 1.222 371 Q HN -0.033 nan 8.270 nan 0.000 0.453 372 V N 2.200 122.215 119.914 0.168 0.000 2.508 372 V HA 0.011 3.897 4.120 -0.390 0.000 0.281 372 V C 0.029 176.036 176.094 -0.145 0.000 1.041 372 V CA -0.204 62.107 62.300 0.018 0.000 1.016 372 V CB 0.917 32.711 31.823 -0.050 0.000 0.984 372 V HN 0.680 nan 8.190 nan 0.000 0.478 373 D N 6.500 126.689 120.400 -0.351 0.000 2.280 373 D HA 0.273 4.679 4.640 -0.390 0.000 0.243 373 D C -1.620 174.335 176.300 -0.575 0.000 1.129 373 D CA -2.092 51.420 54.000 -0.813 0.000 0.848 373 D CB 2.270 42.667 40.800 -0.672 0.000 1.107 373 D HN 0.188 nan 8.370 nan 0.000 0.471 374 P HA -0.158 nan 4.420 nan 0.000 0.217 374 P C 0.846 177.891 177.300 -0.425 0.000 1.151 374 P CA 1.297 64.087 63.100 -0.516 0.000 0.849 374 P CB 0.159 31.460 31.700 -0.665 0.000 0.787 375 R N -0.990 119.214 120.500 -0.492 0.000 2.388 375 R HA 0.204 4.310 4.340 -0.390 0.000 0.247 375 R C 0.399 176.581 176.300 -0.196 0.000 0.931 375 R CA 0.325 56.253 56.100 -0.287 0.000 1.082 375 R CB -0.197 29.929 30.300 -0.289 0.000 1.135 375 R HN 0.155 nan 8.270 nan 0.000 0.525 376 K N 1.207 121.470 120.400 -0.228 0.000 3.239 376 K HA 0.363 4.449 4.320 -0.390 0.000 0.204 376 K C -0.473 176.037 176.600 -0.150 0.000 1.126 376 K CA -0.121 56.069 56.287 -0.161 0.000 0.948 376 K CB 0.932 33.337 32.500 -0.159 0.000 0.818 376 K HN 0.031 nan 8.250 nan 0.000 0.480 377 M N 0.206 119.718 119.600 -0.147 0.000 2.494 377 M HA 0.373 4.619 4.480 -0.390 0.000 0.300 377 M C 0.312 176.547 176.300 -0.109 0.000 1.189 377 M CA -0.211 55.001 55.300 -0.146 0.000 0.982 377 M CB 1.615 34.100 32.600 -0.192 0.000 1.534 377 M HN 0.035 nan 8.290 nan 0.000 0.488 378 T N -1.642 112.848 114.554 -0.108 0.000 2.888 378 T HA 0.365 4.481 4.350 -0.390 0.000 0.288 378 T C -1.233 173.396 174.700 -0.119 0.000 1.063 378 T CA -0.863 61.177 62.100 -0.101 0.000 1.010 378 T CB 1.589 70.405 68.868 -0.087 0.000 1.214 378 T HN 0.538 nan 8.240 nan 0.000 0.533 379 D N -0.544 119.788 120.400 -0.113 0.000 2.210 379 D HA 0.405 4.811 4.640 -0.390 0.000 0.249 379 D C 0.081 176.294 176.300 -0.145 0.000 1.062 379 D CA -0.588 53.343 54.000 -0.116 0.000 0.891 379 D CB 0.790 41.537 40.800 -0.087 0.000 1.186 379 D HN 0.452 nan 8.370 nan 0.000 0.432 380 R N 1.658 122.045 120.500 -0.189 0.000 2.563 380 R HA 0.223 4.329 4.340 -0.390 0.000 0.443 380 R C 0.124 176.361 176.300 -0.105 0.000 0.956 380 R CA -0.397 55.544 56.100 -0.265 0.000 1.141 380 R CB 0.577 30.438 30.300 -0.731 0.000 1.553 380 R HN 0.281 nan 8.270 nan 0.000 0.577 381 S N 0.000 115.685 115.700 -0.025 0.000 2.498 381 S HA 0.000 4.236 4.470 -0.390 0.000 0.327 381 S CA 0.000 58.229 58.200 0.048 0.000 1.107 381 S CB 0.000 63.221 63.200 0.035 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517