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 1k8a_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.361 177.584 -0.372 0.000 1.274 1 A CA 0.000 51.773 52.037 -0.441 0.000 0.836 1 A CB 0.000 18.614 19.000 -0.643 0.000 0.831 2 T N 0.231 114.470 114.554 -0.525 0.000 2.851 2 T HA 0.420 4.770 4.350 0.000 0.000 0.262 2 T C 1.001 175.663 174.700 -0.063 0.000 1.043 2 T CA 1.642 63.613 62.100 -0.216 0.000 1.140 2 T CB -0.079 68.715 68.868 -0.123 0.000 0.872 2 T HN 1.303 nan 8.240 nan 0.000 0.446 3 G N -0.027 108.782 108.800 0.016 0.000 2.663 3 G HA2 0.478 4.438 3.960 0.000 0.000 0.299 3 G HA3 0.478 4.438 3.960 0.000 0.000 0.299 3 G C -2.434 172.516 174.900 0.084 0.000 1.372 3 G CA -0.901 44.229 45.100 0.049 0.000 0.781 3 G HN -0.199 nan 8.290 nan 0.000 0.491 4 P HA 0.004 nan 4.420 nan 0.000 0.220 4 P C 1.614 178.952 177.300 0.063 0.000 1.148 4 P CA 0.727 63.858 63.100 0.052 0.000 0.803 4 P CB 0.303 32.022 31.700 0.031 0.000 0.782 5 R N -2.087 118.456 120.500 0.072 0.000 2.276 5 R HA 0.031 4.371 4.340 0.000 0.000 0.196 5 R C 0.460 176.801 176.300 0.068 0.000 0.961 5 R CA -0.250 55.882 56.100 0.054 0.000 1.024 5 R CB -0.346 29.977 30.300 0.039 0.000 0.940 5 R HN 0.123 nan 8.270 nan 0.000 0.480 6 Y N 1.635 121.932 120.300 -0.004 0.000 2.702 6 Y HA -0.059 4.491 4.550 0.000 0.000 0.336 6 Y C -0.232 175.665 175.900 -0.006 0.000 1.235 6 Y CA 0.358 58.456 58.100 -0.004 0.000 1.492 6 Y CB 0.533 38.991 38.460 -0.003 0.000 1.308 6 Y HN -0.222 nan 8.280 nan 0.000 0.589 7 K N 4.838 124.878 120.400 -0.601 0.000 2.367 7 K HA 0.454 4.774 4.320 0.000 0.000 0.263 7 K C -2.009 174.391 176.600 -0.334 0.000 1.000 7 K CA -0.500 55.577 56.287 -0.350 0.000 0.891 7 K CB 0.598 32.927 32.500 -0.285 0.000 1.117 7 K HN 0.430 nan 8.250 nan 0.000 0.443 8 V N 7.453 127.347 119.914 -0.033 0.000 2.385 8 V HA 0.331 4.451 4.120 0.000 0.000 0.269 8 V C -1.847 174.248 176.094 0.003 0.000 1.043 8 V CA -1.720 60.625 62.300 0.074 0.000 0.906 8 V CB 0.771 32.680 31.823 0.143 0.000 0.995 8 V HN 0.822 nan 8.190 nan 0.000 0.467 9 P HA 0.132 nan 4.420 nan 0.000 0.271 9 P C 0.157 177.445 177.300 -0.021 0.000 1.238 9 P CA -0.218 62.871 63.100 -0.019 0.000 0.794 9 P CB 0.392 32.097 31.700 0.008 0.000 0.959 10 M N 0.845 120.406 119.600 -0.065 0.000 2.250 10 M HA 0.041 4.521 4.480 0.000 0.000 0.325 10 M C 1.995 178.304 176.300 0.016 0.000 1.084 10 M CA 0.375 55.629 55.300 -0.076 0.000 1.161 10 M CB 0.225 32.674 32.600 -0.251 0.000 1.481 10 M HN 0.379 nan 8.290 nan 0.000 0.449 11 R N 1.379 121.898 120.500 0.032 0.000 2.094 11 R HA -0.148 4.192 4.340 0.000 0.000 0.239 11 R C 1.643 178.002 176.300 0.099 0.000 1.137 11 R CA 1.882 58.018 56.100 0.059 0.000 0.943 11 R CB -0.031 30.300 30.300 0.052 0.000 0.850 11 R HN 0.582 nan 8.270 nan 0.000 0.433 12 R N -0.113 120.487 120.500 0.167 0.000 2.357 12 R HA -0.102 4.238 4.340 0.000 0.000 0.202 12 R C 1.825 178.257 176.300 0.220 0.000 1.047 12 R CA 0.643 56.862 56.100 0.198 0.000 1.034 12 R CB -0.019 30.420 30.300 0.232 0.000 0.875 12 R HN 0.096 nan 8.270 nan 0.000 0.473 13 R N 0.536 121.160 120.500 0.207 0.000 2.221 13 R HA 0.112 4.452 4.340 0.000 0.000 0.195 13 R C 1.756 178.114 176.300 0.097 0.000 0.956 13 R CA 0.661 56.863 56.100 0.170 0.000 1.064 13 R CB 0.150 30.545 30.300 0.159 0.000 1.049 13 R HN -0.029 nan 8.270 nan 0.000 0.534 14 R N 0.667 121.215 120.500 0.080 0.000 2.070 14 R HA -0.046 4.294 4.340 0.000 0.000 0.233 14 R C 1.620 177.953 176.300 0.054 0.000 1.137 14 R CA 1.887 58.023 56.100 0.061 0.000 0.945 14 R CB -0.269 30.064 30.300 0.055 0.000 0.845 14 R HN 0.344 nan 8.270 nan 0.000 0.430 15 E N 0.548 120.781 120.200 0.056 0.000 2.463 15 E HA -0.044 4.306 4.350 0.000 0.000 0.201 15 E C 0.460 177.082 176.600 0.037 0.000 1.045 15 E CA 0.453 56.879 56.400 0.043 0.000 0.872 15 E CB 0.006 29.731 29.700 0.041 0.000 0.797 15 E HN 0.394 nan 8.360 nan 0.000 0.538 16 A N 1.214 124.061 122.820 0.046 0.000 2.745 16 A HA -0.310 4.010 4.320 0.000 0.000 0.296 16 A C 1.163 178.759 177.584 0.020 0.000 1.500 16 A CA 1.382 53.441 52.037 0.037 0.000 0.766 16 A CB -1.693 17.324 19.000 0.029 0.000 1.030 16 A HN 0.400 nan 8.150 nan 0.000 0.489 17 R N -1.377 119.133 120.500 0.017 0.000 2.225 17 R HA 0.123 4.463 4.340 0.000 0.000 0.194 17 R C 0.104 176.373 176.300 -0.053 0.000 0.949 17 R CA 1.047 57.141 56.100 -0.011 0.000 1.088 17 R CB 0.358 30.656 30.300 -0.004 0.000 1.106 17 R HN 0.472 nan 8.270 nan 0.000 0.566 18 T N 1.124 115.632 114.554 -0.078 0.000 2.829 18 T HA 0.118 4.468 4.350 0.000 0.000 0.280 18 T C -1.079 173.502 174.700 -0.197 0.000 0.999 18 T CA -0.614 61.344 62.100 -0.236 0.000 0.983 18 T CB 2.144 70.690 68.868 -0.537 0.000 0.968 18 T HN -0.027 nan 8.240 nan 0.000 0.446 19 D N 2.159 122.451 120.400 -0.181 0.000 2.467 19 D HA 0.130 4.770 4.640 0.000 0.000 0.220 19 D C 0.150 176.402 176.300 -0.079 0.000 1.103 19 D CA -0.448 53.525 54.000 -0.045 0.000 0.886 19 D CB 0.423 41.218 40.800 -0.009 0.000 1.025 19 D HN 0.522 nan 8.370 nan 0.000 0.514 20 Y N 1.855 122.167 120.300 0.021 0.000 2.421 20 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 20 Y C 2.329 178.189 175.900 -0.066 0.000 1.136 20 Y CA 0.868 58.949 58.100 -0.032 0.000 1.255 20 Y CB 0.074 38.490 38.460 -0.073 0.000 0.991 20 Y HN 0.603 nan 8.280 nan 0.000 0.552 21 H N -0.647 118.499 119.070 0.127 0.000 2.372 21 H HA -0.132 4.424 4.556 0.000 0.000 0.301 21 H C 2.065 177.417 175.328 0.040 0.000 1.065 21 H CA 1.545 57.637 56.048 0.074 0.000 1.364 21 H CB 0.034 29.828 29.762 0.053 0.000 1.406 21 H HN 0.436 nan 8.280 nan 0.000 0.521 22 Q N 1.104 120.986 119.800 0.137 0.000 2.083 22 Q HA -0.139 4.201 4.340 0.000 0.000 0.198 22 Q C 2.425 178.439 176.000 0.024 0.000 0.969 22 Q CA 0.961 56.802 55.803 0.063 0.000 0.838 22 Q CB 0.189 28.944 28.738 0.029 0.000 0.900 22 Q HN 0.211 nan 8.270 nan 0.000 0.436 23 R N 0.083 120.576 120.500 -0.012 0.000 2.096 23 R HA -0.217 4.123 4.340 0.000 0.000 0.240 23 R C 2.323 178.623 176.300 0.001 0.000 1.139 23 R CA 1.692 57.766 56.100 -0.043 0.000 0.952 23 R CB -0.514 29.712 30.300 -0.123 0.000 0.854 23 R HN 0.346 nan 8.270 nan 0.000 0.436 24 L N 0.951 122.189 121.223 0.025 0.000 1.989 24 L HA -0.153 4.187 4.340 0.000 0.000 0.211 24 L C 2.171 179.056 176.870 0.025 0.000 1.071 24 L CA 1.920 56.775 54.840 0.025 0.000 0.749 24 L CB -0.601 41.467 42.059 0.015 0.000 0.890 24 L HN 0.096 nan 8.230 nan 0.000 0.431 25 R N -1.148 119.374 120.500 0.037 0.000 2.117 25 R HA -0.184 4.156 4.340 0.000 0.000 0.243 25 R C 2.109 178.423 176.300 0.022 0.000 1.143 25 R CA 1.489 57.609 56.100 0.034 0.000 0.968 25 R CB -0.577 29.749 30.300 0.043 0.000 0.863 25 R HN 0.278 nan 8.270 nan 0.000 0.444 26 L N 0.318 121.551 121.223 0.016 0.000 2.017 26 L HA -0.108 4.232 4.340 0.000 0.000 0.208 26 L C 1.892 178.766 176.870 0.007 0.000 1.073 26 L CA 1.639 56.484 54.840 0.009 0.000 0.745 26 L CB -0.703 41.355 42.059 -0.002 0.000 0.894 26 L HN 0.234 nan 8.230 nan 0.000 0.432 27 L N -0.884 120.343 121.223 0.006 0.000 2.549 27 L HA -0.159 4.181 4.340 0.000 0.000 0.229 27 L C 2.329 179.204 176.870 0.008 0.000 1.158 27 L CA 0.395 55.239 54.840 0.006 0.000 0.842 27 L CB -0.495 41.569 42.059 0.008 0.000 0.952 27 L HN 0.248 nan 8.230 nan 0.000 0.452 28 K N 0.189 120.595 120.400 0.010 0.000 2.097 28 K HA -0.125 4.195 4.320 0.000 0.000 0.206 28 K C 2.339 178.943 176.600 0.007 0.000 1.049 28 K CA 1.633 57.926 56.287 0.010 0.000 0.933 28 K CB -0.291 32.217 32.500 0.013 0.000 0.717 28 K HN 0.425 nan 8.250 nan 0.000 0.442 29 S N -0.135 115.569 115.700 0.007 0.000 2.419 29 S HA -0.079 4.391 4.470 0.000 0.000 0.233 29 S C 1.661 176.263 174.600 0.004 0.000 1.016 29 S CA 1.314 59.518 58.200 0.006 0.000 0.974 29 S CB -0.443 62.761 63.200 0.007 0.000 0.786 29 S HN 0.464 nan 8.310 nan 0.000 0.492 30 G N 0.821 109.624 108.800 0.004 0.000 2.184 30 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 30 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 30 G C 0.007 174.908 174.900 0.002 0.000 0.975 30 G CA 0.587 45.689 45.100 0.003 0.000 0.642 30 G HN 0.651 nan 8.290 nan 0.000 0.536 31 K N 0.431 120.833 120.400 0.002 0.000 2.106 31 K HA 0.540 4.860 4.320 0.000 0.000 0.246 31 K C -2.467 174.133 176.600 0.000 0.000 0.987 31 K CA -2.041 54.247 56.287 0.002 0.000 0.904 31 K CB 1.082 33.584 32.500 0.004 0.000 1.071 31 K HN -0.028 nan 8.250 nan 0.000 0.453 32 P HA 0.128 nan 4.420 nan 0.000 0.272 32 P C -0.862 176.435 177.300 -0.004 0.000 1.223 32 P CA -0.125 62.972 63.100 -0.004 0.000 0.784 32 P CB 0.619 32.316 31.700 -0.006 0.000 0.923 33 R N 1.185 121.680 120.500 -0.008 0.000 2.540 33 R HA 0.494 4.834 4.340 0.000 0.000 0.287 33 R C -0.642 175.650 176.300 -0.013 0.000 0.980 33 R CA -0.963 55.132 56.100 -0.009 0.000 0.966 33 R CB 0.753 31.044 30.300 -0.014 0.000 1.106 33 R HN 0.323 nan 8.270 nan 0.000 0.480 34 L N 3.736 124.952 121.223 -0.011 0.000 2.360 34 L HA 0.242 4.582 4.340 0.000 0.000 0.265 34 L C -0.966 175.890 176.870 -0.023 0.000 1.066 34 L CA -0.397 54.432 54.840 -0.018 0.000 0.929 34 L CB 1.168 43.219 42.059 -0.013 0.000 1.306 34 L HN 0.300 nan 8.230 nan 0.000 0.434 35 V N 4.581 124.477 119.914 -0.030 0.000 2.425 35 V HA 0.298 4.418 4.120 0.000 0.000 0.276 35 V C 0.983 177.050 176.094 -0.046 0.000 1.017 35 V CA 0.258 62.535 62.300 -0.037 0.000 1.062 35 V CB 0.085 31.886 31.823 -0.036 0.000 0.997 35 V HN 0.843 nan 8.190 nan 0.000 0.476 36 A N 7.763 130.551 122.820 -0.052 0.000 2.280 36 A HA 0.768 5.088 4.320 0.000 0.000 0.320 36 A C 0.018 177.558 177.584 -0.073 0.000 1.366 36 A CA -0.677 51.321 52.037 -0.065 0.000 0.938 36 A CB 0.239 19.197 19.000 -0.070 0.000 1.157 36 A HN 0.653 nan 8.150 nan 0.000 0.536 37 R N 1.834 122.290 120.500 -0.073 0.000 2.740 37 R HA 0.606 4.946 4.340 0.000 0.000 0.282 37 R C -0.738 175.516 176.300 -0.076 0.000 0.969 37 R CA -0.467 55.591 56.100 -0.070 0.000 0.918 37 R CB 2.005 32.271 30.300 -0.057 0.000 1.175 37 R HN 0.784 nan 8.270 nan 0.000 0.464 38 K N 0.038 120.401 120.400 -0.062 0.000 2.350 38 K HA 0.620 4.940 4.320 0.000 0.000 0.241 38 K C -0.471 176.112 176.600 -0.029 0.000 0.994 38 K CA -0.713 55.543 56.287 -0.052 0.000 0.839 38 K CB 2.385 34.855 32.500 -0.049 0.000 1.244 38 K HN 0.461 nan 8.250 nan 0.000 0.443 39 S N -0.403 115.289 115.700 -0.013 0.000 2.618 39 S HA 0.234 4.704 4.470 0.000 0.000 0.277 39 S C 0.200 174.798 174.600 -0.004 0.000 1.138 39 S CA -0.710 57.497 58.200 0.011 0.000 0.844 39 S CB 1.145 64.381 63.200 0.061 0.000 1.127 39 S HN 0.647 nan 8.310 nan 0.000 0.474 40 N N 1.614 120.311 118.700 -0.005 0.000 2.104 40 N HA -0.054 4.686 4.740 0.000 0.000 0.190 40 N C 1.055 176.533 175.510 -0.052 0.000 1.024 40 N CA 1.456 54.494 53.050 -0.021 0.000 0.853 40 N CB -0.142 38.336 38.487 -0.015 0.000 1.008 40 N HN 0.550 nan 8.380 nan 0.000 0.424 41 K N -1.191 119.154 120.400 -0.092 0.000 2.348 41 K HA 0.112 4.432 4.320 0.000 0.000 0.194 41 K C 0.247 176.620 176.600 -0.377 0.000 1.052 41 K CA 0.308 56.446 56.287 -0.248 0.000 1.004 41 K CB 0.540 32.833 32.500 -0.345 0.000 0.873 41 K HN 0.230 nan 8.250 nan 0.000 0.523 42 H N -0.939 118.132 119.070 0.002 0.000 2.869 42 H HA 0.447 5.003 4.556 0.000 0.000 0.342 42 H C -1.040 174.204 175.328 -0.140 0.000 1.250 42 H CA -0.822 55.192 56.048 -0.056 0.000 1.217 42 H CB 1.954 31.693 29.762 -0.038 0.000 1.917 42 H HN -0.318 nan 8.280 nan 0.000 0.586 43 V N 1.305 121.171 119.914 -0.081 0.000 2.612 43 V HA 0.269 4.389 4.120 0.000 0.000 0.301 43 V C -0.378 175.557 176.094 -0.266 0.000 1.059 43 V CA -0.619 61.597 62.300 -0.140 0.000 0.886 43 V CB 2.570 34.346 31.823 -0.078 0.000 1.007 43 V HN 0.627 nan 8.190 nan 0.000 0.426 44 R N 4.023 124.381 120.500 -0.236 0.000 2.604 44 R HA 0.897 5.237 4.340 0.000 0.000 0.287 44 R C -0.720 175.512 176.300 -0.114 0.000 0.970 44 R CA -0.112 55.862 56.100 -0.210 0.000 0.946 44 R CB 1.943 32.141 30.300 -0.169 0.000 1.127 44 R HN 0.823 nan 8.270 nan 0.000 0.473 45 A N 3.798 126.567 122.820 -0.085 0.000 2.446 45 A HA 0.373 4.693 4.320 0.000 0.000 0.282 45 A C -1.418 176.138 177.584 -0.047 0.000 1.102 45 A CA -0.705 51.292 52.037 -0.067 0.000 0.737 45 A CB 1.415 20.368 19.000 -0.079 0.000 1.212 45 A HN 0.747 nan 8.150 nan 0.000 0.434 46 Q N 1.251 121.028 119.800 -0.039 0.000 2.387 46 Q HA 0.644 4.984 4.340 0.000 0.000 0.273 46 Q C -1.174 174.809 176.000 -0.027 0.000 1.089 46 Q CA -0.695 55.091 55.803 -0.028 0.000 0.824 46 Q CB 2.839 31.564 28.738 -0.021 0.000 1.367 46 Q HN 0.673 nan 8.270 nan 0.000 0.443 47 L N 2.634 123.843 121.223 -0.022 0.000 2.337 47 L HA 0.450 4.790 4.340 0.000 0.000 0.269 47 L C -1.016 175.845 176.870 -0.015 0.000 1.018 47 L CA -0.674 54.154 54.840 -0.020 0.000 0.876 47 L CB 1.195 43.242 42.059 -0.020 0.000 1.236 47 L HN 0.380 nan 8.230 nan 0.000 0.436 48 V N 1.811 121.716 119.914 -0.015 0.000 2.539 48 V HA 0.505 4.625 4.120 0.000 0.000 0.292 48 V C 0.353 176.441 176.094 -0.010 0.000 1.045 48 V CA -0.338 61.955 62.300 -0.012 0.000 0.945 48 V CB 1.888 33.701 31.823 -0.016 0.000 0.993 48 V HN 0.645 nan 8.190 nan 0.000 0.464 49 T N 2.961 117.511 114.554 -0.007 0.000 2.926 49 T HA 0.645 4.995 4.350 0.000 0.000 0.289 49 T C -0.988 173.710 174.700 -0.003 0.000 1.054 49 T CA -0.501 61.596 62.100 -0.004 0.000 1.015 49 T CB 1.402 70.268 68.868 -0.003 0.000 1.167 49 T HN 0.363 nan 8.240 nan 0.000 0.526 50 L N 2.134 123.357 121.223 -0.000 0.000 2.350 50 L HA 0.728 5.068 4.340 0.000 0.000 0.275 50 L C 0.624 177.496 176.870 0.003 0.000 1.099 50 L CA 0.497 55.338 54.840 0.002 0.000 0.808 50 L CB 0.907 42.968 42.059 0.004 0.000 1.149 50 L HN 0.814 nan 8.230 nan 0.000 0.442 51 G N 3.159 111.962 108.800 0.005 0.000 2.642 51 G HA2 0.554 4.514 3.960 0.000 0.000 0.293 51 G HA3 0.554 4.514 3.960 0.000 0.000 0.293 51 G C -2.300 172.604 174.900 0.007 0.000 1.341 51 G CA -0.786 44.317 45.100 0.005 0.000 0.916 51 G HN 0.491 nan 8.290 nan 0.000 0.474 52 P HA -0.034 nan 4.420 nan 0.000 0.216 52 P C 0.917 178.221 177.300 0.007 0.000 1.150 52 P CA 0.972 64.076 63.100 0.006 0.000 0.837 52 P CB 0.353 32.056 31.700 0.004 0.000 0.786 53 N N -1.323 117.381 118.700 0.008 0.000 2.200 53 N HA 0.293 5.034 4.740 0.000 0.000 0.224 53 N C 0.737 176.254 175.510 0.013 0.000 1.179 53 N CA 0.588 53.644 53.050 0.009 0.000 0.877 53 N CB 1.594 40.086 38.487 0.007 0.000 1.072 53 N HN 0.141 nan 8.380 nan 0.000 0.519 54 G N 0.264 109.072 108.800 0.013 0.000 2.369 54 G HA2 -0.097 3.863 3.960 0.000 0.000 0.307 54 G HA3 -0.097 3.863 3.960 0.000 0.000 0.307 54 G C -1.871 173.035 174.900 0.010 0.000 1.327 54 G CA -0.888 44.221 45.100 0.015 0.000 0.963 54 G HN -0.066 nan 8.290 nan 0.000 0.590 55 D N 0.502 120.906 120.400 0.007 0.000 2.378 55 D HA 0.394 5.034 4.640 0.000 0.000 0.238 55 D C -0.394 175.906 176.300 0.001 0.000 1.180 55 D CA 0.566 54.567 54.000 0.001 0.000 0.895 55 D CB 0.795 41.592 40.800 -0.005 0.000 1.192 55 D HN 0.304 nan 8.370 nan 0.000 0.438 56 D N 0.471 120.870 120.400 -0.001 0.000 2.492 56 D HA 0.199 4.839 4.640 0.000 0.000 0.248 56 D C -0.571 175.727 176.300 -0.004 0.000 1.101 56 D CA -0.336 53.663 54.000 -0.001 0.000 0.840 56 D CB 1.600 42.399 40.800 -0.001 0.000 1.209 56 D HN 0.022 nan 8.370 nan 0.000 0.524 57 T N 2.768 117.320 114.554 -0.004 0.000 2.733 57 T HA 0.168 4.518 4.350 0.000 0.000 0.294 57 T C 1.395 176.092 174.700 -0.004 0.000 0.956 57 T CA -0.371 61.726 62.100 -0.005 0.000 0.987 57 T CB 0.876 69.742 68.868 -0.004 0.000 0.920 57 T HN 0.093 nan 8.240 nan 0.000 0.470 58 L N 2.476 123.695 121.223 -0.006 0.000 2.477 58 L HA 0.507 4.847 4.340 0.000 0.000 0.220 58 L C 1.117 177.983 176.870 -0.006 0.000 1.106 58 L CA 0.399 55.236 54.840 -0.005 0.000 0.851 58 L CB -0.272 41.783 42.059 -0.006 0.000 0.994 58 L HN 0.757 nan 8.230 nan 0.000 0.462 59 A N -1.214 121.601 122.820 -0.009 0.000 2.532 59 A HA 0.701 5.021 4.320 0.000 0.000 0.296 59 A C -0.517 177.059 177.584 -0.014 0.000 1.058 59 A CA -0.068 51.962 52.037 -0.011 0.000 0.729 59 A CB 1.058 20.048 19.000 -0.016 0.000 1.285 59 A HN 0.005 nan 8.150 nan 0.000 0.396 60 S N 0.464 116.158 115.700 -0.010 0.000 2.618 60 S HA 0.986 5.456 4.470 0.000 0.000 0.277 60 S C -0.581 174.016 174.600 -0.006 0.000 1.138 60 S CA -0.184 58.011 58.200 -0.009 0.000 0.844 60 S CB 1.824 65.025 63.200 0.003 0.000 1.127 60 S HN 2.513 nan 8.310 nan 0.000 0.474 61 A N 1.358 124.173 122.820 -0.008 0.000 2.517 61 A HA 0.716 5.036 4.320 0.000 0.000 0.297 61 A C -1.465 176.132 177.584 0.021 0.000 1.050 61 A CA -0.527 51.508 52.037 -0.003 0.000 0.694 61 A CB 1.278 20.245 19.000 -0.054 0.000 1.277 61 A HN 0.967 nan 8.150 nan 0.000 0.400 62 H N 1.898 120.931 119.070 -0.062 0.000 2.495 62 H HA 0.404 4.960 4.556 0.000 0.000 0.348 62 H C 1.291 176.568 175.328 -0.085 0.000 1.113 62 H CA 0.316 56.315 56.048 -0.081 0.000 1.195 62 H CB 2.304 32.002 29.762 -0.107 0.000 1.521 62 H HN 0.804 nan 8.280 nan 0.000 0.509 63 S N 2.350 118.021 115.700 -0.049 0.000 2.462 63 S HA -0.226 4.244 4.470 0.000 0.000 0.243 63 S C 1.913 176.634 174.600 0.202 0.000 1.003 63 S CA 1.481 59.713 58.200 0.052 0.000 0.970 63 S CB -0.299 62.945 63.200 0.073 0.000 0.762 63 S HN 0.630 nan 8.310 nan 0.000 0.510 64 S N 3.168 119.044 115.700 0.293 0.000 2.345 64 S HA -0.146 4.324 4.470 0.000 0.000 0.219 64 S C 1.474 176.124 174.600 0.084 0.000 1.031 64 S CA 0.864 59.108 58.200 0.073 0.000 0.984 64 S CB -0.985 62.001 63.200 -0.357 0.000 0.874 64 S HN 0.780 nan 8.310 nan 0.000 0.451 65 D N 1.068 121.500 120.400 0.053 0.000 2.396 65 D HA 0.022 4.662 4.640 0.000 0.000 0.255 65 D C 1.306 177.726 176.300 0.199 0.000 1.224 65 D CA -0.037 54.018 54.000 0.092 0.000 0.894 65 D CB 0.058 40.901 40.800 0.072 0.000 0.939 65 D HN 0.352 nan 8.370 nan 0.000 0.506 66 L N 0.898 122.222 121.223 0.169 0.000 2.202 66 L HA 0.199 4.539 4.340 0.000 0.000 0.205 66 L C 2.478 179.540 176.870 0.319 0.000 1.083 66 L CA 1.039 55.971 54.840 0.152 0.000 0.790 66 L CB -0.587 41.403 42.059 -0.115 0.000 0.942 66 L HN 0.105 nan 8.230 nan 0.000 0.452 67 A N -0.774 122.233 122.820 0.311 0.000 1.978 67 A HA -0.286 4.034 4.320 0.000 0.000 0.220 67 A C 2.202 179.905 177.584 0.199 0.000 1.170 67 A CA 1.749 53.966 52.037 0.300 0.000 0.636 67 A CB -0.737 18.389 19.000 0.210 0.000 0.810 67 A HN 0.580 nan 8.150 nan 0.000 0.448 68 E N -1.764 118.520 120.200 0.140 0.000 2.393 68 E HA -0.214 4.136 4.350 0.000 0.000 0.201 68 E C 0.450 176.906 176.600 -0.241 0.000 1.025 68 E CA 1.122 57.487 56.400 -0.058 0.000 0.856 68 E CB -0.135 29.502 29.700 -0.105 0.000 0.771 68 E HN 0.818 nan 8.360 nan 0.000 0.526 69 Y N -1.712 118.646 120.300 0.097 0.000 2.500 69 Y HA 0.342 4.892 4.550 0.000 0.000 0.246 69 Y C 1.122 177.112 175.900 0.151 0.000 1.146 69 Y CA 0.213 58.373 58.100 0.101 0.000 1.230 69 Y CB 1.830 40.337 38.460 0.078 0.000 1.214 69 Y HN 0.116 nan 8.280 nan 0.000 0.526 70 G N -1.158 107.816 108.800 0.291 0.000 2.151 70 G HA2 -0.221 3.739 3.960 0.000 0.000 0.140 70 G HA3 -0.221 3.739 3.960 0.000 0.000 0.140 70 G C -0.288 174.863 174.900 0.420 0.000 1.020 70 G CA -0.701 44.577 45.100 0.296 0.000 0.688 70 G HN 0.301 nan 8.290 nan 0.000 0.500 71 W N 1.283 122.651 121.300 0.114 0.000 2.311 71 W HA 0.582 5.242 4.660 0.000 0.000 0.310 71 W C 0.426 176.933 176.519 -0.021 0.000 1.274 71 W CA -0.011 57.316 57.345 -0.029 0.000 1.215 71 W CB 0.950 30.387 29.460 -0.039 0.000 1.227 71 W HN 0.263 nan 8.180 nan 0.000 0.523 72 E N 3.803 123.656 120.200 -0.578 0.000 2.758 72 E HA 0.296 4.646 4.350 0.000 0.000 0.215 72 E C -0.305 175.605 176.600 -1.150 0.000 0.985 72 E CA -0.049 56.043 56.400 -0.514 0.000 1.102 72 E CB 0.453 30.038 29.700 -0.191 0.000 1.042 72 E HN 0.369 nan 8.360 nan 0.000 0.480 73 A N 0.931 122.802 122.820 -1.582 0.000 2.344 73 A HA 0.719 5.039 4.320 0.000 0.000 0.307 73 A C -2.647 174.696 177.584 -0.402 0.000 1.151 73 A CA -1.579 49.717 52.037 -1.236 0.000 0.842 73 A CB 0.672 18.914 19.000 -1.263 0.000 1.350 73 A HN -0.003 nan 8.150 nan 0.000 0.459 74 P HA 0.101 nan 4.420 nan 0.000 0.271 74 P C 0.587 178.045 177.300 0.264 0.000 1.233 74 P CA 0.804 63.887 63.100 -0.029 0.000 0.795 74 P CB 0.398 32.011 31.700 -0.146 0.000 0.936 75 T N -4.148 110.504 114.554 0.163 0.000 3.091 75 T HA 0.303 4.653 4.350 0.000 0.000 0.277 75 T C 0.968 175.715 174.700 0.078 0.000 0.996 75 T CA -0.051 62.169 62.100 0.200 0.000 0.897 75 T CB -0.428 68.613 68.868 0.289 0.000 1.109 75 T HN 0.423 nan 8.240 nan 0.000 0.534 76 G N 2.159 110.978 108.800 0.033 0.000 4.291 76 G HA2 0.475 4.435 3.960 0.000 0.000 0.304 76 G HA3 0.475 4.435 3.960 0.000 0.000 0.304 76 G C -0.354 174.577 174.900 0.052 0.000 1.264 76 G CA -0.810 44.296 45.100 0.010 0.000 1.039 76 G HN 0.619 nan 8.290 nan 0.000 0.578 77 N N -1.591 117.165 118.700 0.093 0.000 2.761 77 N HA 0.437 5.177 4.740 0.000 0.000 0.283 77 N C 1.277 176.847 175.510 0.100 0.000 1.377 77 N CA -1.092 52.032 53.050 0.123 0.000 0.791 77 N CB 0.769 39.367 38.487 0.184 0.000 1.540 77 N HN -0.243 nan 8.380 nan 0.000 0.539 78 M N -0.794 118.873 119.600 0.111 0.000 2.065 78 M HA -0.031 4.449 4.480 0.000 0.000 0.259 78 M C -0.886 175.420 176.300 0.010 0.000 1.069 78 M CA 1.932 57.260 55.300 0.047 0.000 1.110 78 M CB -2.299 30.298 32.600 -0.006 0.000 1.328 78 M HN 0.495 nan 8.290 nan 0.000 0.405 79 P HA -0.093 nan 4.420 nan 0.000 0.216 79 P C 1.911 179.237 177.300 0.043 0.000 1.150 79 P CA 1.428 64.431 63.100 -0.162 0.000 0.837 79 P CB -0.053 31.592 31.700 -0.091 0.000 0.786 80 S N -0.922 114.787 115.700 0.016 0.000 2.353 80 S HA -0.202 4.268 4.470 0.000 0.000 0.222 80 S C 1.982 176.540 174.600 -0.071 0.000 1.035 80 S CA 1.540 59.661 58.200 -0.132 0.000 1.025 80 S CB -1.130 62.069 63.200 -0.001 0.000 0.902 80 S HN 0.066 nan 8.310 nan 0.000 0.440 81 A N 0.397 123.222 122.820 0.008 0.000 1.873 81 A HA -0.160 4.160 4.320 0.000 0.000 0.218 81 A C 2.008 179.625 177.584 0.055 0.000 1.193 81 A CA 2.064 54.108 52.037 0.013 0.000 0.629 81 A CB -1.478 17.538 19.000 0.027 0.000 0.826 81 A HN 0.775 nan 8.150 nan 0.000 0.447 82 Y N 0.625 120.936 120.300 0.018 0.000 2.081 82 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 82 Y C 2.055 177.985 175.900 0.050 0.000 1.163 82 Y CA 2.252 60.404 58.100 0.087 0.000 1.135 82 Y CB -0.378 38.213 38.460 0.217 0.000 0.970 82 Y HN 0.243 nan 8.280 nan 0.000 0.498 83 L N -0.744 120.678 121.223 0.330 0.000 2.042 83 L HA -0.273 4.067 4.340 0.000 0.000 0.210 83 L C 2.372 179.164 176.870 -0.129 0.000 1.076 83 L CA 1.944 56.832 54.840 0.080 0.000 0.749 83 L CB -1.113 40.886 42.059 -0.101 0.000 0.893 83 L HN 0.238 nan 8.230 nan 0.000 0.432 84 T N -0.306 114.165 114.554 -0.138 0.000 2.833 84 T HA -0.130 4.220 4.350 0.000 0.000 0.269 84 T C 1.842 176.455 174.700 -0.145 0.000 1.054 84 T CA 1.280 63.295 62.100 -0.142 0.000 1.135 84 T CB -0.532 68.263 68.868 -0.122 0.000 0.869 84 T HN 0.593 nan 8.240 nan 0.000 0.466 85 G N 1.484 110.183 108.800 -0.168 0.000 2.404 85 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 85 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 85 G C 1.494 176.256 174.900 -0.229 0.000 1.174 85 G CA 0.675 45.658 45.100 -0.194 0.000 0.780 85 G HN 0.428 nan 8.290 nan 0.000 0.537 86 L N 0.238 121.271 121.223 -0.317 0.000 2.083 86 L HA 0.050 4.390 4.340 0.000 0.000 0.209 86 L C 2.491 179.250 176.870 -0.184 0.000 1.083 86 L CA 1.573 56.253 54.840 -0.267 0.000 0.752 86 L CB -0.584 41.317 42.059 -0.263 0.000 0.899 86 L HN 0.195 nan 8.230 nan 0.000 0.433 87 L N -0.064 121.045 121.223 -0.190 0.000 2.027 87 L HA -0.044 4.296 4.340 0.000 0.000 0.206 87 L C 2.502 179.290 176.870 -0.136 0.000 1.074 87 L CA 2.153 56.874 54.840 -0.198 0.000 0.745 87 L CB -1.213 40.702 42.059 -0.241 0.000 0.898 87 L HN 0.273 nan 8.230 nan 0.000 0.433 88 A N -0.570 122.180 122.820 -0.116 0.000 1.898 88 A HA -0.029 4.291 4.320 0.000 0.000 0.216 88 A C 2.344 179.881 177.584 -0.078 0.000 1.181 88 A CA 1.437 53.426 52.037 -0.081 0.000 0.620 88 A CB -1.604 17.352 19.000 -0.073 0.000 0.819 88 A HN 0.535 nan 8.150 nan 0.000 0.442 89 G N 0.128 108.868 108.800 -0.099 0.000 2.476 89 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 89 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 89 G C 1.562 176.420 174.900 -0.071 0.000 1.164 89 G CA 1.194 46.241 45.100 -0.087 0.000 0.768 89 G HN 0.445 nan 8.290 nan 0.000 0.560 90 L N -0.403 120.772 121.223 -0.079 0.000 1.994 90 L HA -0.063 4.277 4.340 0.000 0.000 0.208 90 L C 3.136 179.981 176.870 -0.042 0.000 1.071 90 L CA 1.326 56.129 54.840 -0.061 0.000 0.745 90 L CB -0.474 41.541 42.059 -0.073 0.000 0.892 90 L HN 0.116 nan 8.230 nan 0.000 0.431 91 R N 0.012 120.486 120.500 -0.043 0.000 2.117 91 R HA -0.203 4.137 4.340 0.000 0.000 0.243 91 R C 2.439 178.727 176.300 -0.021 0.000 1.143 91 R CA 1.434 57.520 56.100 -0.023 0.000 0.968 91 R CB -0.600 29.688 30.300 -0.019 0.000 0.863 91 R HN 0.421 nan 8.270 nan 0.000 0.444 92 A N 0.893 123.695 122.820 -0.029 0.000 1.883 92 A HA -0.226 4.094 4.320 0.000 0.000 0.217 92 A C 2.069 179.641 177.584 -0.020 0.000 1.186 92 A CA 1.285 53.306 52.037 -0.025 0.000 0.624 92 A CB -0.405 18.575 19.000 -0.033 0.000 0.822 92 A HN 0.239 nan 8.150 nan 0.000 0.444 93 Q N -0.678 119.108 119.800 -0.024 0.000 2.050 93 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 93 Q C 2.004 177.996 176.000 -0.012 0.000 0.980 93 Q CA 1.436 57.228 55.803 -0.018 0.000 0.840 93 Q CB -0.401 28.324 28.738 -0.022 0.000 0.898 93 Q HN 0.628 nan 8.270 nan 0.000 0.424 94 E N 0.519 120.712 120.200 -0.011 0.000 2.118 94 E HA -0.137 4.213 4.350 0.000 0.000 0.195 94 E C 1.648 178.245 176.600 -0.004 0.000 0.992 94 E CA 1.159 57.556 56.400 -0.005 0.000 0.804 94 E CB -0.175 29.525 29.700 -0.001 0.000 0.741 94 E HN 0.321 nan 8.360 nan 0.000 0.458 95 A N -0.406 122.410 122.820 -0.006 0.000 2.239 95 A HA 0.197 4.518 4.320 0.000 0.000 0.209 95 A C 1.614 179.195 177.584 -0.005 0.000 1.171 95 A CA 1.224 53.259 52.037 -0.004 0.000 0.768 95 A CB -0.305 18.692 19.000 -0.006 0.000 0.790 95 A HN 0.294 nan 8.150 nan 0.000 0.478 96 G N -1.859 106.938 108.800 -0.006 0.000 2.141 96 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 96 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 96 G C 0.082 174.978 174.900 -0.006 0.000 0.982 96 G CA 0.076 45.173 45.100 -0.005 0.000 0.662 96 G HN 0.773 nan 8.290 nan 0.000 0.527 97 V N 0.719 120.628 119.914 -0.009 0.000 2.461 97 V HA 0.391 4.511 4.120 0.000 0.000 0.275 97 V C 1.112 177.200 176.094 -0.010 0.000 1.047 97 V CA 0.312 62.606 62.300 -0.009 0.000 0.955 97 V CB 1.469 33.285 31.823 -0.012 0.000 0.988 97 V HN 0.441 nan 8.190 nan 0.000 0.471 98 E N 3.113 123.309 120.200 -0.008 0.000 2.399 98 E HA 0.142 4.492 4.350 0.000 0.000 0.205 98 E C 0.244 176.842 176.600 -0.005 0.000 0.906 98 E CA 0.150 56.546 56.400 -0.007 0.000 0.998 98 E CB 0.954 30.651 29.700 -0.005 0.000 1.002 98 E HN 0.921 nan 8.360 nan 0.000 0.501 99 E N 0.142 120.340 120.200 -0.003 0.000 2.413 99 E HA 0.756 5.106 4.350 0.000 0.000 0.277 99 E C -1.275 175.326 176.600 0.001 0.000 0.958 99 E CA -1.110 55.291 56.400 0.002 0.000 0.779 99 E CB 2.348 32.051 29.700 0.005 0.000 1.278 99 E HN -0.003 nan 8.360 nan 0.000 0.456 100 A N 0.812 123.635 122.820 0.006 0.000 2.586 100 A HA 0.630 4.951 4.320 0.000 0.000 0.290 100 A C -1.556 176.038 177.584 0.016 0.000 1.086 100 A CA -0.665 51.376 52.037 0.006 0.000 0.665 100 A CB 1.562 20.561 19.000 -0.002 0.000 1.279 100 A HN 0.374 nan 8.150 nan 0.000 0.423 101 V N 0.488 120.411 119.914 0.015 0.000 2.769 101 V HA 0.533 4.654 4.120 0.000 0.000 0.312 101 V C -0.550 175.559 176.094 0.026 0.000 1.061 101 V CA -0.609 61.706 62.300 0.025 0.000 0.931 101 V CB 1.626 33.461 31.823 0.020 0.000 1.010 101 V HN 0.893 nan 8.190 nan 0.000 0.433 102 L N 3.815 125.065 121.223 0.045 0.000 2.385 102 L HA 0.418 4.758 4.340 0.000 0.000 0.281 102 L C -0.192 176.696 176.870 0.030 0.000 1.106 102 L CA 0.533 55.402 54.840 0.048 0.000 0.856 102 L CB 0.217 42.337 42.059 0.102 0.000 1.186 102 L HN 0.743 nan 8.230 nan 0.000 0.453 103 D N 5.189 125.591 120.400 0.002 0.000 2.280 103 D HA 0.186 4.826 4.640 0.000 0.000 0.236 103 D C 0.502 176.781 176.300 -0.035 0.000 1.082 103 D CA -0.342 53.649 54.000 -0.016 0.000 0.834 103 D CB 1.014 41.799 40.800 -0.026 0.000 1.100 103 D HN 0.629 nan 8.370 nan 0.000 0.486 104 I N 1.338 121.880 120.570 -0.047 0.000 3.877 104 I HA 0.447 4.617 4.170 0.000 0.000 0.332 104 I C 1.041 177.112 176.117 -0.077 0.000 1.525 104 I CA -0.379 60.872 61.300 -0.082 0.000 1.146 104 I CB 0.133 38.055 38.000 -0.131 0.000 1.137 104 I HN 0.457 nan 8.210 nan 0.000 0.424 105 G N 2.790 111.552 108.800 -0.063 0.000 2.627 105 G HA2 -0.349 3.611 3.960 0.000 0.000 0.312 105 G HA3 -0.349 3.611 3.960 0.000 0.000 0.312 105 G C 0.445 175.311 174.900 -0.056 0.000 1.299 105 G CA 0.739 45.801 45.100 -0.063 0.000 0.989 105 G HN 0.419 nan 8.290 nan 0.000 0.547 106 L N 1.416 122.608 121.223 -0.051 0.000 2.599 106 L HA 0.167 4.507 4.340 0.000 0.000 0.230 106 L C 1.354 178.197 176.870 -0.046 0.000 1.141 106 L CA -0.021 54.795 54.840 -0.040 0.000 0.877 106 L CB -0.710 41.331 42.059 -0.030 0.000 1.009 106 L HN 0.356 nan 8.230 nan 0.000 0.447 107 N N -0.760 117.901 118.700 -0.065 0.000 2.354 107 N HA 0.105 4.845 4.740 0.000 0.000 0.246 107 N C -0.136 175.323 175.510 -0.086 0.000 1.285 107 N CA 0.058 53.059 53.050 -0.083 0.000 0.925 107 N CB 0.561 38.978 38.487 -0.117 0.000 1.174 107 N HN -0.059 nan 8.380 nan 0.000 0.478 108 S N 0.681 116.325 115.700 -0.094 0.000 2.489 108 S HA 0.298 4.768 4.470 0.000 0.000 0.291 108 S C -2.184 172.343 174.600 -0.122 0.000 1.151 108 S CA -1.026 57.129 58.200 -0.076 0.000 1.082 108 S CB 1.554 64.727 63.200 -0.045 0.000 1.019 108 S HN 0.411 nan 8.310 nan 0.000 0.492 109 P HA 0.094 nan 4.420 nan 0.000 0.286 109 P C -0.450 176.943 177.300 0.156 0.000 1.577 109 P CA 0.067 63.171 63.100 0.007 0.000 0.805 109 P CB -0.764 31.026 31.700 0.150 0.000 1.706 110 T N 2.461 117.037 114.554 0.037 0.000 2.853 110 T HA 0.126 4.476 4.350 0.000 0.000 0.298 110 T C -2.211 172.636 174.700 0.245 0.000 0.978 110 T CA -0.904 61.256 62.100 0.100 0.000 1.152 110 T CB -0.153 68.728 68.868 0.021 0.000 0.914 110 T HN 0.028 nan 8.240 nan 0.000 0.539 111 P HA 0.169 nan 4.420 nan 0.000 0.266 111 P C 1.031 178.447 177.300 0.192 0.000 1.195 111 P CA 0.682 63.923 63.100 0.236 0.000 0.768 111 P CB 0.280 32.039 31.700 0.098 0.000 0.838 112 G N 1.568 110.503 108.800 0.225 0.000 2.166 112 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 112 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 112 G C 0.450 175.418 174.900 0.113 0.000 0.986 112 G CA 0.180 45.361 45.100 0.133 0.000 0.683 112 G HN 0.566 nan 8.290 nan 0.000 0.527 113 S N -0.570 115.227 115.700 0.161 0.000 2.600 113 S HA 0.340 4.810 4.470 0.000 0.000 0.265 113 S C 1.624 176.227 174.600 0.005 0.000 1.325 113 S CA 0.209 58.413 58.200 0.007 0.000 1.002 113 S CB 1.152 64.271 63.200 -0.135 0.000 0.921 113 S HN 0.433 nan 8.310 nan 0.000 0.554 114 K N 0.834 121.212 120.400 -0.037 0.000 2.097 114 K HA -0.122 4.198 4.320 0.000 0.000 0.206 114 K C 2.031 178.607 176.600 -0.039 0.000 1.049 114 K CA 1.421 57.697 56.287 -0.017 0.000 0.933 114 K CB -0.612 31.874 32.500 -0.024 0.000 0.717 114 K HN 0.594 nan 8.250 nan 0.000 0.442 115 V N -1.233 118.594 119.914 -0.145 0.000 2.392 115 V HA -0.230 3.890 4.120 0.000 0.000 0.249 115 V C 1.940 177.992 176.094 -0.069 0.000 1.059 115 V CA 1.535 63.729 62.300 -0.177 0.000 1.051 115 V CB -1.036 30.592 31.823 -0.325 0.000 0.658 115 V HN 0.166 nan 8.190 nan 0.000 0.455 116 F N 1.031 120.983 119.950 0.003 0.000 2.325 116 F HA 0.157 4.684 4.527 0.000 0.000 0.299 116 F C 2.719 178.535 175.800 0.027 0.000 1.090 116 F CA 0.704 58.712 58.000 0.012 0.000 1.392 116 F CB -0.290 38.722 39.000 0.020 0.000 1.053 116 F HN 0.246 nan 8.300 nan 0.000 0.521 117 A N 0.807 123.761 122.820 0.223 0.000 1.898 117 A HA -0.136 4.184 4.320 0.000 0.000 0.216 117 A C 2.116 179.774 177.584 0.123 0.000 1.181 117 A CA 1.207 53.371 52.037 0.211 0.000 0.620 117 A CB -0.919 18.187 19.000 0.178 0.000 0.819 117 A HN 0.362 nan 8.150 nan 0.000 0.442 118 I N -0.395 120.206 120.570 0.051 0.000 2.208 118 I HA -0.342 3.828 4.170 0.000 0.000 0.245 118 I C 2.841 178.927 176.117 -0.052 0.000 1.097 118 I CA 2.034 63.316 61.300 -0.031 0.000 1.363 118 I CB -0.409 37.568 38.000 -0.040 0.000 1.051 118 I HN 0.579 nan 8.210 nan 0.000 0.413 119 Q N 0.976 120.792 119.800 0.027 0.000 2.119 119 Q HA -0.257 4.083 4.340 0.000 0.000 0.201 119 Q C 2.115 178.083 176.000 -0.054 0.000 0.972 119 Q CA 1.603 57.417 55.803 0.019 0.000 0.847 119 Q CB -0.009 28.809 28.738 0.133 0.000 0.903 119 Q HN 0.489 nan 8.270 nan 0.000 0.433 120 E N -0.730 119.458 120.200 -0.020 0.000 2.047 120 E HA -0.151 4.200 4.350 0.000 0.000 0.191 120 E C 1.854 178.338 176.600 -0.194 0.000 0.987 120 E CA 0.977 57.353 56.400 -0.040 0.000 0.799 120 E CB -0.256 29.544 29.700 0.167 0.000 0.752 120 E HN 0.552 nan 8.360 nan 0.000 0.449 121 G N 1.014 109.538 108.800 -0.460 0.000 2.514 121 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 121 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 121 G C 1.669 176.324 174.900 -0.409 0.000 1.198 121 G CA 1.315 45.893 45.100 -0.871 0.000 0.780 121 G HN 0.419 nan 8.290 nan 0.000 0.565 122 A N 0.646 123.309 122.820 -0.261 0.000 1.917 122 A HA -0.057 4.263 4.320 0.000 0.000 0.219 122 A C 2.444 179.948 177.584 -0.133 0.000 1.182 122 A CA 1.592 53.531 52.037 -0.163 0.000 0.633 122 A CB -0.399 18.535 19.000 -0.110 0.000 0.819 122 A HN 0.430 nan 8.150 nan 0.000 0.448 123 I N -0.314 120.170 120.570 -0.143 0.000 2.179 123 I HA -0.223 3.947 4.170 0.000 0.000 0.242 123 I C 1.736 177.789 176.117 -0.108 0.000 1.088 123 I CA 1.522 62.745 61.300 -0.129 0.000 1.357 123 I CB -0.482 37.394 38.000 -0.208 0.000 1.051 123 I HN 0.244 nan 8.210 nan 0.000 0.409 124 D N 1.084 121.415 120.400 -0.116 0.000 2.219 124 D HA -0.095 4.545 4.640 0.000 0.000 0.205 124 D C 2.149 178.411 176.300 -0.063 0.000 0.970 124 D CA 1.236 55.196 54.000 -0.068 0.000 0.851 124 D CB -0.010 40.789 40.800 -0.002 0.000 0.943 124 D HN 0.338 nan 8.370 nan 0.000 0.488 125 A N -0.196 122.568 122.820 -0.093 0.000 2.121 125 A HA 0.249 4.569 4.320 0.000 0.000 0.218 125 A C 1.887 179.438 177.584 -0.054 0.000 1.154 125 A CA 1.692 53.682 52.037 -0.077 0.000 0.679 125 A CB -0.046 18.894 19.000 -0.100 0.000 0.795 125 A HN 0.315 nan 8.150 nan 0.000 0.458 126 G N -2.723 106.045 108.800 -0.052 0.000 2.296 126 G HA2 -0.092 3.868 3.960 0.000 0.000 0.188 126 G HA3 -0.092 3.868 3.960 0.000 0.000 0.188 126 G C -0.115 174.766 174.900 -0.031 0.000 1.000 126 G CA -0.056 45.022 45.100 -0.036 0.000 0.672 126 G HN 0.319 nan 8.290 nan 0.000 0.483 127 L N 2.403 123.602 121.223 -0.040 0.000 2.416 127 L HA 0.432 4.772 4.340 0.000 0.000 0.272 127 L C 0.017 176.878 176.870 -0.016 0.000 1.161 127 L CA -0.212 54.610 54.840 -0.029 0.000 0.845 127 L CB 0.961 42.998 42.059 -0.038 0.000 1.119 127 L HN 0.140 nan 8.230 nan 0.000 0.464 128 D N 5.301 125.702 120.400 0.001 0.000 2.380 128 D HA 0.353 4.993 4.640 0.000 0.000 0.230 128 D C -0.613 175.711 176.300 0.040 0.000 1.154 128 D CA 0.011 54.026 54.000 0.025 0.000 0.859 128 D CB 0.544 41.355 40.800 0.019 0.000 1.045 128 D HN 0.298 nan 8.370 nan 0.000 0.495 129 I N 3.726 124.346 120.570 0.084 0.000 2.533 129 I HA 0.227 4.397 4.170 0.000 0.000 0.290 129 I C -2.393 173.838 176.117 0.190 0.000 1.056 129 I CA -2.328 59.033 61.300 0.102 0.000 1.057 129 I CB 2.560 40.602 38.000 0.070 0.000 1.240 129 I HN -0.004 nan 8.210 nan 0.000 0.423 130 P HA 0.079 nan 4.420 nan 0.000 0.265 130 P C -1.060 176.279 177.300 0.064 0.000 1.222 130 P CA 0.563 63.677 63.100 0.023 0.000 0.767 130 P CB 0.076 31.780 31.700 0.007 0.000 0.801 131 H N 1.703 120.755 119.070 -0.030 0.000 2.959 131 H HA 0.531 5.088 4.556 0.000 0.000 0.296 131 H C -1.381 173.899 175.328 -0.080 0.000 1.421 131 H CA -0.904 55.111 56.048 -0.055 0.000 1.206 131 H CB 1.508 31.237 29.762 -0.055 0.000 1.891 131 H HN 0.175 nan 8.280 nan 0.000 0.573 132 N N 0.674 119.379 118.700 0.009 0.000 2.594 132 N HA 0.046 4.786 4.740 0.000 0.000 0.280 132 N C -0.316 175.185 175.510 -0.014 0.000 1.156 132 N CA -0.251 52.760 53.050 -0.065 0.000 0.831 132 N CB 1.399 39.816 38.487 -0.117 0.000 1.379 132 N HN 0.540 nan 8.380 nan 0.000 0.536 133 D N 1.306 121.757 120.400 0.085 0.000 2.170 133 D HA -0.239 4.401 4.640 0.000 0.000 0.193 133 D C 0.381 176.662 176.300 -0.032 0.000 1.004 133 D CA 1.817 55.842 54.000 0.041 0.000 0.860 133 D CB 0.104 40.933 40.800 0.049 0.000 0.931 133 D HN 0.756 nan 8.370 nan 0.000 0.448 134 D N -0.287 120.086 120.400 -0.045 0.000 2.400 134 D HA -0.002 4.638 4.640 0.000 0.000 0.243 134 D C 0.986 177.240 176.300 -0.077 0.000 1.184 134 D CA -0.057 53.915 54.000 -0.046 0.000 0.853 134 D CB 0.392 41.173 40.800 -0.031 0.000 0.944 134 D HN 0.049 nan 8.370 nan 0.000 0.501 135 V N -0.287 119.535 119.914 -0.154 0.000 3.502 135 V HA 0.253 4.374 4.120 0.000 0.000 0.288 135 V C 0.154 176.106 176.094 -0.237 0.000 1.461 135 V CA -0.166 61.991 62.300 -0.239 0.000 1.029 135 V CB 0.031 31.577 31.823 -0.462 0.000 0.843 135 V HN 0.221 nan 8.190 nan 0.000 0.438 136 L N 0.995 122.130 121.223 -0.146 0.000 2.399 136 L HA 0.716 5.056 4.340 0.000 0.000 0.265 136 L C 0.779 177.675 176.870 0.043 0.000 1.089 136 L CA -0.107 54.718 54.840 -0.024 0.000 0.802 136 L CB 0.922 42.978 42.059 -0.006 0.000 1.180 136 L HN 0.171 nan 8.230 nan 0.000 0.454 137 A N 0.717 123.589 122.820 0.087 0.000 2.346 137 A HA 0.092 4.412 4.320 0.000 0.000 0.252 137 A C 0.403 178.042 177.584 0.092 0.000 1.089 137 A CA -0.322 51.751 52.037 0.060 0.000 0.797 137 A CB 0.066 19.082 19.000 0.027 0.000 1.047 137 A HN 0.868 nan 8.150 nan 0.000 0.494 138 D N 0.294 120.739 120.400 0.076 0.000 3.008 138 D HA -0.081 4.559 4.640 0.000 0.000 0.242 138 D C 0.895 177.338 176.300 0.237 0.000 1.222 138 D CA -0.161 53.913 54.000 0.123 0.000 0.883 138 D CB -0.529 40.316 40.800 0.076 0.000 1.110 138 D HN 0.807 nan 8.370 nan 0.000 0.455 139 W N 0.255 121.540 121.300 -0.026 0.000 0.900 139 W HA -0.469 4.191 4.660 0.000 0.000 0.229 139 W C 1.080 177.566 176.519 -0.056 0.000 1.073 139 W CA 1.628 58.955 57.345 -0.031 0.000 1.115 139 W CB -1.094 28.367 29.460 0.001 0.000 1.738 139 W HN 0.210 nan 8.180 nan 0.000 0.519 140 Q N 0.280 120.035 119.800 -0.075 0.000 2.061 140 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 140 Q C 2.040 177.921 176.000 -0.198 0.000 0.984 140 Q CA 2.349 58.038 55.803 -0.191 0.000 0.846 140 Q CB -0.862 27.846 28.738 -0.051 0.000 0.902 140 Q HN 0.602 nan 8.270 nan 0.000 0.421 141 R N 0.015 120.440 120.500 -0.126 0.000 2.096 141 R HA -0.109 4.231 4.340 0.000 0.000 0.235 141 R C 2.014 178.170 176.300 -0.240 0.000 1.127 141 R CA 1.695 57.694 56.100 -0.168 0.000 0.968 141 R CB -0.027 30.118 30.300 -0.259 0.000 0.861 141 R HN 0.228 nan 8.270 nan 0.000 0.440 142 T N 0.283 114.664 114.554 -0.288 0.000 2.788 142 T HA -0.087 4.263 4.350 0.000 0.000 0.268 142 T C 1.718 175.840 174.700 -0.963 0.000 1.044 142 T CA 1.271 63.122 62.100 -0.415 0.000 1.139 142 T CB -0.146 68.573 68.868 -0.248 0.000 0.867 142 T HN 0.358 nan 8.240 nan 0.000 0.454 143 R N 0.361 120.219 120.500 -1.070 0.000 2.148 143 R HA 0.110 4.450 4.340 0.000 0.000 0.227 143 R C 1.717 177.626 176.300 -0.652 0.000 1.103 143 R CA 0.875 56.217 56.100 -1.263 0.000 0.983 143 R CB -0.063 29.851 30.300 -0.643 0.000 0.874 143 R HN 0.512 nan 8.270 nan 0.000 0.451 144 G N -1.130 107.490 108.800 -0.300 0.000 2.135 144 G HA2 -0.214 3.746 3.960 0.000 0.000 0.183 144 G HA3 -0.214 3.746 3.960 0.000 0.000 0.183 144 G C 0.666 175.539 174.900 -0.045 0.000 1.004 144 G CA 0.087 45.156 45.100 -0.051 0.000 0.677 144 G HN 0.388 nan 8.290 nan 0.000 0.512 145 A N 0.716 123.543 122.820 0.012 0.000 1.930 145 A HA 0.032 4.352 4.320 0.000 0.000 0.217 145 A C 2.105 179.705 177.584 0.027 0.000 1.175 145 A CA 2.234 54.270 52.037 -0.003 0.000 0.627 145 A CB -0.733 18.259 19.000 -0.013 0.000 0.815 145 A HN 1.298 nan 8.150 nan 0.000 0.443 146 H N -0.675 118.365 119.070 -0.051 0.000 2.457 146 H HA -0.052 4.504 4.556 0.000 0.000 0.297 146 H C 1.836 177.174 175.328 0.016 0.000 1.092 146 H CA 1.525 57.557 56.048 -0.027 0.000 1.309 146 H CB -0.748 28.986 29.762 -0.047 0.000 1.382 146 H HN 0.508 nan 8.280 nan 0.000 0.535 147 I N 0.491 120.702 120.570 -0.598 0.000 2.585 147 I HA 0.001 4.171 4.170 0.000 0.000 0.254 147 I C 2.555 178.596 176.117 -0.127 0.000 1.129 147 I CA 0.840 61.941 61.300 -0.332 0.000 1.455 147 I CB -0.290 37.494 38.000 -0.360 0.000 1.111 147 I HN 0.282 nan 8.210 nan 0.000 0.433 148 A N 0.613 123.349 122.820 -0.140 0.000 1.858 148 A HA -0.233 4.087 4.320 0.000 0.000 0.216 148 A C 2.113 179.655 177.584 -0.071 0.000 1.190 148 A CA 1.760 53.724 52.037 -0.122 0.000 0.617 148 A CB -0.723 18.217 19.000 -0.101 0.000 0.827 148 A HN 0.499 nan 8.150 nan 0.000 0.443 149 E N -1.635 118.551 120.200 -0.025 0.000 2.160 149 E HA -0.230 4.120 4.350 0.000 0.000 0.195 149 E C 1.812 178.449 176.600 0.061 0.000 0.991 149 E CA 1.416 57.823 56.400 0.011 0.000 0.810 149 E CB -0.288 29.432 29.700 0.032 0.000 0.742 149 E HN 0.760 nan 8.360 nan 0.000 0.466 150 Y N 1.781 122.033 120.300 -0.080 0.000 2.352 150 Y HA -0.167 4.384 4.550 0.000 0.000 0.292 150 Y C 1.812 177.668 175.900 -0.073 0.000 1.136 150 Y CA 1.241 59.302 58.100 -0.065 0.000 1.227 150 Y CB 0.004 38.422 38.460 -0.070 0.000 0.991 150 Y HN -0.041 nan 8.280 nan 0.000 0.545 151 D N -0.474 119.834 120.400 -0.154 0.000 2.347 151 D HA -0.112 4.529 4.640 0.000 0.000 0.213 151 D C 1.395 177.587 176.300 -0.180 0.000 0.985 151 D CA 0.456 54.306 54.000 -0.252 0.000 0.879 151 D CB 0.252 40.901 40.800 -0.252 0.000 0.919 151 D HN 0.358 nan 8.370 nan 0.000 0.526 152 E N 0.541 120.673 120.200 -0.114 0.000 2.150 152 E HA -0.078 4.272 4.350 0.000 0.000 0.193 152 E C 1.020 177.571 176.600 -0.081 0.000 0.985 152 E CA 0.790 57.140 56.400 -0.082 0.000 0.814 152 E CB -0.030 29.643 29.700 -0.045 0.000 0.752 152 E HN 0.366 nan 8.360 nan 0.000 0.466 153 Q N 0.398 120.146 119.800 -0.087 0.000 2.292 153 Q HA 0.054 4.394 4.340 0.000 0.000 0.247 153 Q C 0.656 176.572 176.000 -0.139 0.000 0.911 153 Q CA -0.469 55.285 55.803 -0.081 0.000 0.948 153 Q CB 0.065 28.782 28.738 -0.036 0.000 1.093 153 Q HN 0.170 nan 8.270 nan 0.000 0.428 154 L N 1.276 122.415 121.223 -0.139 0.000 1.953 154 L HA -0.276 4.064 4.340 0.000 0.000 0.246 154 L C 1.496 178.299 176.870 -0.112 0.000 1.050 154 L CA 2.669 57.422 54.840 -0.146 0.000 1.041 154 L CB -0.239 41.748 42.059 -0.121 0.000 0.983 154 L HN 0.648 nan 8.230 nan 0.000 0.478 155 E N -2.316 117.833 120.200 -0.085 0.000 4.459 155 E HA -0.226 4.124 4.350 0.000 0.000 0.312 155 E C -0.393 176.171 176.600 -0.061 0.000 0.670 155 E CA 1.113 57.476 56.400 -0.063 0.000 1.781 155 E CB -0.964 28.703 29.700 -0.055 0.000 1.823 155 E HN 0.709 nan 8.360 nan 0.000 0.453 156 E N 0.317 120.471 120.200 -0.077 0.000 2.343 156 E HA 0.331 4.681 4.350 0.000 0.000 0.286 156 E C -2.826 173.725 176.600 -0.081 0.000 0.915 156 E CA -1.823 54.538 56.400 -0.064 0.000 0.784 156 E CB 2.014 31.683 29.700 -0.051 0.000 1.251 156 E HN -0.061 nan 8.360 nan 0.000 0.407 157 P HA -0.096 nan 4.420 nan 0.000 0.260 157 P C 0.355 177.637 177.300 -0.030 0.000 1.172 157 P CA -0.026 63.038 63.100 -0.060 0.000 0.760 157 P CB 0.484 32.169 31.700 -0.024 0.000 0.773 158 L N 4.476 125.661 121.223 -0.063 0.000 2.201 158 L HA -0.032 4.308 4.340 0.000 0.000 0.212 158 L C 0.147 177.211 176.870 0.324 0.000 1.105 158 L CA 1.679 56.533 54.840 0.024 0.000 0.775 158 L CB -0.666 41.342 42.059 -0.085 0.000 0.913 158 L HN 0.250 nan 8.230 nan 0.000 0.440 159 Y N -0.354 119.931 120.300 -0.025 0.000 2.342 159 Y HA 0.350 4.900 4.550 0.000 0.000 0.338 159 Y C 0.572 176.477 175.900 0.008 0.000 0.965 159 Y CA -1.731 56.379 58.100 0.016 0.000 1.159 159 Y CB 1.008 39.498 38.460 0.049 0.000 1.157 159 Y HN -0.128 nan 8.280 nan 0.000 0.486 160 S N 3.399 119.165 115.700 0.111 0.000 2.519 160 S HA 0.366 4.836 4.470 0.000 0.000 0.320 160 S C 1.229 175.865 174.600 0.061 0.000 1.179 160 S CA 0.782 59.017 58.200 0.059 0.000 1.173 160 S CB -0.958 62.255 63.200 0.023 0.000 1.224 160 S HN 1.120 nan 8.310 nan 0.000 0.542 161 G N 5.345 114.187 108.800 0.070 0.000 5.431 161 G HA2 -0.414 3.546 3.960 0.000 0.000 0.322 161 G HA3 -0.414 3.546 3.960 0.000 0.000 0.322 161 G C 0.367 175.337 174.900 0.117 0.000 1.370 161 G CA 0.603 45.743 45.100 0.067 0.000 0.963 161 G HN 0.788 nan 8.290 nan 0.000 0.797 162 D N 0.004 120.476 120.400 0.120 0.000 3.626 162 D HA -0.078 4.562 4.640 0.000 0.000 0.161 162 D C 0.809 177.289 176.300 0.301 0.000 0.951 162 D CA 2.875 56.992 54.000 0.194 0.000 0.883 162 D CB -0.753 40.211 40.800 0.273 0.000 0.444 162 D HN 1.418 nan 8.370 nan 0.000 0.396 163 F N -0.339 119.679 119.950 0.114 0.000 2.561 163 F HA 0.483 5.010 4.527 0.000 0.000 0.321 163 F C -0.304 175.535 175.800 0.065 0.000 1.065 163 F CA -0.697 57.339 58.000 0.061 0.000 0.934 163 F CB 1.652 40.669 39.000 0.029 0.000 1.215 163 F HN 0.686 nan 8.300 nan 0.000 0.471 164 D N 1.228 121.433 120.400 -0.326 0.000 10.615 164 D HA -0.197 4.443 4.640 0.000 0.000 0.361 164 D C -0.180 175.933 176.300 -0.312 0.000 3.007 164 D CA 1.111 54.844 54.000 -0.445 0.000 2.426 164 D CB -0.907 39.401 40.800 -0.819 0.000 1.099 164 D HN 1.056 nan 8.370 nan 0.000 1.009 165 A N -0.196 122.457 122.820 -0.278 0.000 2.026 165 A HA 0.653 4.973 4.320 0.000 0.000 0.198 165 A C 1.919 179.340 177.584 -0.271 0.000 1.390 165 A CA 1.029 52.937 52.037 -0.215 0.000 0.915 165 A CB -0.191 18.724 19.000 -0.143 0.000 0.974 165 A HN 1.414 nan 8.150 nan 0.000 0.477 166 A N 0.174 122.826 122.820 -0.280 0.000 2.379 166 A HA 0.439 4.759 4.320 0.000 0.000 0.236 166 A C -0.186 177.204 177.584 -0.324 0.000 1.272 166 A CA 0.273 52.154 52.037 -0.260 0.000 0.886 166 A CB -0.324 18.566 19.000 -0.184 0.000 0.962 166 A HN 0.427 nan 8.150 nan 0.000 0.504 167 D N -1.566 118.544 120.400 -0.483 0.000 9.888 167 D HA -0.179 4.461 4.640 0.000 0.000 0.356 167 D C -0.575 175.524 176.300 -0.335 0.000 2.948 167 D CA 1.210 54.875 54.000 -0.558 0.000 2.242 167 D CB -0.388 40.096 40.800 -0.527 0.000 1.138 167 D HN 0.297 nan 8.370 nan 0.000 1.101 168 L N 0.457 121.582 121.223 -0.163 0.000 2.518 168 L HA 0.237 4.577 4.340 0.000 0.000 0.262 168 L C -1.968 175.001 176.870 0.166 0.000 0.982 168 L CA -1.467 53.382 54.840 0.016 0.000 0.873 168 L CB 2.390 44.482 42.059 0.056 0.000 1.198 168 L HN 0.106 nan 8.230 nan 0.000 0.427 169 P HA -0.006 nan 4.420 nan 0.000 0.241 169 P C 0.753 178.189 177.300 0.225 0.000 1.191 169 P CA 0.599 63.773 63.100 0.125 0.000 0.771 169 P CB 0.529 32.230 31.700 0.002 0.000 0.929 170 E N -1.803 118.506 120.200 0.181 0.000 2.112 170 E HA -0.156 4.194 4.350 0.000 0.000 0.190 170 E C 1.842 178.600 176.600 0.264 0.000 0.979 170 E CA 0.867 57.370 56.400 0.172 0.000 0.814 170 E CB -0.939 28.820 29.700 0.098 0.000 0.762 170 E HN 0.461 nan 8.360 nan 0.000 0.460 171 H N -1.221 117.962 119.070 0.189 0.000 2.457 171 H HA -0.164 4.392 4.556 0.000 0.000 0.297 171 H C 1.761 177.300 175.328 0.352 0.000 1.092 171 H CA 0.900 57.074 56.048 0.209 0.000 1.309 171 H CB 0.013 29.881 29.762 0.177 0.000 1.382 171 H HN 0.214 nan 8.280 nan 0.000 0.535 172 F N 1.791 121.949 119.950 0.347 0.000 2.084 172 F HA -0.199 4.328 4.527 0.000 0.000 0.296 172 F C 1.967 177.877 175.800 0.184 0.000 1.111 172 F CA 1.745 59.925 58.000 0.299 0.000 1.224 172 F CB -0.431 38.645 39.000 0.127 0.000 0.991 172 F HN 0.179 nan 8.300 nan 0.000 0.471 173 D N 0.446 120.846 120.400 -0.001 0.000 2.097 173 D HA -0.198 4.442 4.640 0.000 0.000 0.195 173 D C 2.029 178.310 176.300 -0.032 0.000 0.989 173 D CA 1.784 55.714 54.000 -0.117 0.000 0.827 173 D CB -0.531 40.295 40.800 0.042 0.000 0.966 173 D HN 0.524 nan 8.370 nan 0.000 0.456 174 E N 0.384 120.642 120.200 0.097 0.000 2.097 174 E HA -0.190 4.160 4.350 0.000 0.000 0.196 174 E C 2.132 178.809 176.600 0.127 0.000 1.000 174 E CA 0.527 57.004 56.400 0.128 0.000 0.804 174 E CB -0.066 29.748 29.700 0.191 0.000 0.740 174 E HN 0.114 nan 8.360 nan 0.000 0.454 175 L N 1.210 122.529 121.223 0.160 0.000 2.007 175 L HA -0.117 4.223 4.340 0.000 0.000 0.205 175 L C 2.520 179.375 176.870 -0.024 0.000 1.073 175 L CA 1.736 56.654 54.840 0.131 0.000 0.744 175 L CB -0.437 41.758 42.059 0.226 0.000 0.898 175 L HN -0.071 nan 8.230 nan 0.000 0.435 176 R N -0.451 119.937 120.500 -0.186 0.000 2.103 176 R HA -0.271 4.069 4.340 0.000 0.000 0.242 176 R C 2.179 178.447 176.300 -0.053 0.000 1.142 176 R CA 1.891 57.894 56.100 -0.162 0.000 0.960 176 R CB -0.364 29.751 30.300 -0.308 0.000 0.858 176 R HN 0.490 nan 8.270 nan 0.000 0.439 177 E N 0.157 120.336 120.200 -0.036 0.000 2.058 177 E HA -0.162 4.188 4.350 0.000 0.000 0.194 177 E C 1.629 178.244 176.600 0.026 0.000 0.997 177 E CA 2.572 58.978 56.400 0.010 0.000 0.801 177 E CB -0.447 29.269 29.700 0.027 0.000 0.746 177 E HN 0.389 nan 8.360 nan 0.000 0.450 178 T N 1.185 115.764 114.554 0.042 0.000 2.622 178 T HA -0.154 4.197 4.350 0.000 0.000 0.266 178 T C 1.846 176.574 174.700 0.046 0.000 1.047 178 T CA 1.715 63.856 62.100 0.069 0.000 1.159 178 T CB -0.454 68.487 68.868 0.122 0.000 0.863 178 T HN 0.164 nan 8.240 nan 0.000 0.422 179 L N 0.560 121.781 121.223 -0.003 0.000 2.261 179 L HA -0.007 4.333 4.340 0.000 0.000 0.216 179 L C 1.505 178.357 176.870 -0.030 0.000 1.114 179 L CA 0.788 55.592 54.840 -0.061 0.000 0.777 179 L CB -0.660 41.321 42.059 -0.130 0.000 0.910 179 L HN 0.271 nan 8.230 nan 0.000 0.440 180 L N 1.124 122.344 121.223 -0.004 0.000 2.779 180 L HA 0.149 4.489 4.340 0.000 0.000 0.239 180 L C -0.573 176.304 176.870 0.012 0.000 1.245 180 L CA -0.096 54.745 54.840 0.003 0.000 1.064 180 L CB -0.720 41.346 42.059 0.011 0.000 1.350 180 L HN 0.331 nan 8.230 nan 0.000 0.455 181 D N -1.949 118.461 120.400 0.018 0.000 2.419 181 D HA 0.191 4.831 4.640 0.000 0.000 0.194 181 D C 0.197 176.520 176.300 0.038 0.000 1.096 181 D CA 0.181 54.196 54.000 0.025 0.000 0.821 181 D CB 0.253 41.069 40.800 0.026 0.000 3.027 181 D HN 0.139 nan 8.370 nan 0.000 0.479 182 G N 3.417 112.238 108.800 0.035 0.000 2.591 182 G HA2 -0.144 3.816 3.960 0.000 0.000 0.298 182 G HA3 -0.144 3.816 3.960 0.000 0.000 0.298 182 G C -0.062 174.877 174.900 0.066 0.000 1.195 182 G CA 1.993 47.120 45.100 0.044 0.000 0.989 182 G HN 2.052 nan 8.290 nan 0.000 0.551 183 D N -0.550 119.898 120.400 0.081 0.000 10.575 183 D HA -0.167 4.473 4.640 0.000 0.000 0.337 183 D C 0.208 176.579 176.300 0.120 0.000 2.878 183 D CA 0.964 55.035 54.000 0.118 0.000 2.474 183 D CB -0.586 40.342 40.800 0.214 0.000 1.058 183 D HN 1.034 nan 8.370 nan 0.000 0.869 184 I N 1.275 121.902 120.570 0.096 0.000 2.938 184 I HA -0.022 4.149 4.170 0.000 0.000 0.285 184 I C 1.699 177.900 176.117 0.139 0.000 1.182 184 I CA 0.478 61.822 61.300 0.072 0.000 1.388 184 I CB -0.531 37.473 38.000 0.008 0.000 1.390 184 I HN 0.793 nan 8.210 nan 0.000 0.600 185 E N 1.755 122.014 120.200 0.099 0.000 2.586 185 E HA -0.214 4.136 4.350 0.000 0.000 0.259 185 E C -0.908 175.763 176.600 0.117 0.000 1.107 185 E CA 0.292 56.760 56.400 0.113 0.000 0.754 185 E CB -0.843 28.947 29.700 0.149 0.000 1.335 185 E HN 0.409 nan 8.360 nan 0.000 0.411 186 L N 0.000 121.274 121.223 0.085 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.866 54.840 0.044 0.000 0.813 186 L CB 0.000 42.082 42.059 0.038 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502