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 3hyr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLTIGLIGN PNSGKTTLFN QLTGSRQRVG NWAGVTVERK EGQFSTTDHQ DATA SEQUENCE VTLVDLPGTY SLTXXXXXXS LDEQIACHYI LSGDADLLIN VVDASNLERN DATA SEQUENCE LYLTLQLLEL GIPCIVALNX LDIAEKQNIR IEIDALSARL GCPVIPLVST DATA SEQUENCE RGRGIEALKL AIDRYKANEN VELVHYAQPL LNEADSLAKV XPSDIPLKQR DATA SEQUENCE RWLGLQXLEG DIYSRAYAGE ASQHLDAALA RLRNEXDDPA LHIADARYQC DATA SEQUENCE IAAICDVVS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.731 176.600 0.219 0.000 0.988 2 K CA 0.000 56.362 56.287 0.125 0.000 0.838 2 K CB 0.000 32.608 32.500 0.180 0.000 1.064 3 K N 3.380 123.854 120.400 0.124 0.000 2.183 3 K HA 0.628 4.950 4.320 0.003 0.000 0.274 3 K C -0.825 175.775 176.600 0.000 0.000 1.009 3 K CA -0.449 55.866 56.287 0.046 0.000 0.888 3 K CB 0.616 33.122 32.500 0.010 0.000 1.078 3 K HN 0.471 nan 8.250 nan 0.000 0.459 4 L N 1.306 122.472 121.223 -0.095 0.000 2.354 4 L HA 0.664 5.005 4.340 0.003 0.000 0.269 4 L C 0.523 177.311 176.870 -0.137 0.000 1.005 4 L CA -1.127 53.614 54.840 -0.165 0.000 0.819 4 L CB 2.705 44.557 42.059 -0.344 0.000 1.311 4 L HN 0.857 nan 8.230 nan 0.000 0.423 5 T N 1.886 116.382 114.554 -0.097 0.000 2.797 5 T HA 0.712 5.064 4.350 0.003 0.000 0.279 5 T C -0.716 173.958 174.700 -0.042 0.000 0.991 5 T CA -0.393 61.679 62.100 -0.047 0.000 0.979 5 T CB 0.635 69.517 68.868 0.024 0.000 0.943 5 T HN 0.374 nan 8.240 nan 0.000 0.444 6 I N 3.518 124.081 120.570 -0.011 0.000 2.465 6 I HA 0.549 4.720 4.170 0.003 0.000 0.291 6 I C 0.827 177.015 176.117 0.118 0.000 1.014 6 I CA -1.131 60.176 61.300 0.013 0.000 1.093 6 I CB 2.073 40.069 38.000 -0.008 0.000 1.267 6 I HN 0.875 nan 8.210 nan 0.000 0.431 7 G N 6.541 115.439 108.800 0.162 0.000 2.367 7 G HA2 0.570 4.532 3.960 0.003 0.000 0.314 7 G HA3 0.570 4.532 3.960 0.003 0.000 0.314 7 G C -0.970 174.010 174.900 0.133 0.000 1.130 7 G CA -0.459 44.766 45.100 0.209 0.000 0.864 7 G HN 0.458 nan 8.290 nan 0.000 0.486 8 L N 2.891 124.184 121.223 0.117 0.000 2.287 8 L HA 0.702 5.044 4.340 0.003 0.000 0.287 8 L C -0.856 176.050 176.870 0.061 0.000 1.022 8 L CA -0.815 54.087 54.840 0.104 0.000 0.814 8 L CB 1.351 43.507 42.059 0.162 0.000 1.217 8 L HN 0.480 nan 8.230 nan 0.000 0.420 9 I N 3.701 124.296 120.570 0.043 0.000 2.656 9 I HA 0.771 4.943 4.170 0.003 0.000 0.292 9 I C -0.617 175.502 176.117 0.003 0.000 1.144 9 I CA -0.092 61.219 61.300 0.017 0.000 1.038 9 I CB 2.117 40.131 38.000 0.024 0.000 1.244 9 I HN 0.641 nan 8.210 nan 0.000 0.420 10 G N 4.569 113.355 108.800 -0.023 0.000 2.495 10 G HA2 0.226 4.188 3.960 0.003 0.000 0.294 10 G HA3 0.226 4.188 3.960 0.003 0.000 0.294 10 G C -1.733 173.106 174.900 -0.101 0.000 1.397 10 G CA -0.886 44.192 45.100 -0.036 0.000 0.790 10 G HN 0.519 nan 8.290 nan 0.000 0.486 11 N N 1.260 119.880 118.700 -0.133 0.000 2.381 11 N HA 0.340 5.081 4.740 0.003 0.000 0.241 11 N C -2.077 173.240 175.510 -0.322 0.000 1.279 11 N CA -0.772 52.074 53.050 -0.340 0.000 0.896 11 N CB 0.447 38.789 38.487 -0.242 0.000 1.118 11 N HN 0.234 nan 8.380 nan 0.000 0.438 12 P HA 0.090 nan 4.420 nan 0.000 0.273 12 P C -0.211 177.019 177.300 -0.117 0.000 1.250 12 P CA -0.080 62.881 63.100 -0.232 0.000 0.793 12 P CB 0.349 31.930 31.700 -0.199 0.000 1.011 13 N N -1.938 116.735 118.700 -0.046 0.000 2.714 13 N HA -0.136 4.605 4.740 0.003 0.000 0.250 13 N C -0.110 175.401 175.510 0.002 0.000 1.117 13 N CA 1.005 54.054 53.050 -0.003 0.000 0.719 13 N CB -2.083 36.424 38.487 0.034 0.000 1.081 13 N HN 0.293 nan 8.380 nan 0.000 0.557 14 S N -1.178 114.513 115.700 -0.015 0.000 2.663 14 S HA 0.427 4.899 4.470 0.003 0.000 0.243 14 S C 1.363 175.965 174.600 0.003 0.000 1.009 14 S CA 0.243 58.442 58.200 -0.002 0.000 0.988 14 S CB 0.909 64.101 63.200 -0.012 0.000 0.896 14 S HN 0.778 nan 8.310 nan 0.000 0.502 15 G N 2.495 111.298 108.800 0.005 0.000 2.136 15 G HA2 -0.321 3.641 3.960 0.003 0.000 0.242 15 G HA3 -0.321 3.641 3.960 0.003 0.000 0.242 15 G C 0.812 175.724 174.900 0.020 0.000 0.989 15 G CA 0.769 45.876 45.100 0.012 0.000 0.682 15 G HN 0.492 nan 8.290 nan 0.000 0.522 16 K N -0.318 120.091 120.400 0.015 0.000 2.025 16 K HA -0.046 4.276 4.320 0.003 0.000 0.207 16 K C 2.532 179.174 176.600 0.069 0.000 1.049 16 K CA 2.018 58.323 56.287 0.031 0.000 0.933 16 K CB -0.322 32.180 32.500 0.003 0.000 0.714 16 K HN 0.292 nan 8.250 nan 0.000 0.438 17 T N 0.435 115.017 114.554 0.046 0.000 2.746 17 T HA -0.110 4.242 4.350 0.003 0.000 0.267 17 T C 1.737 176.517 174.700 0.132 0.000 1.039 17 T CA 1.838 63.986 62.100 0.079 0.000 1.142 17 T CB -0.424 68.457 68.868 0.022 0.000 0.866 17 T HN 0.370 nan 8.240 nan 0.000 0.444 18 T N 2.506 117.104 114.554 0.074 0.000 2.684 18 T HA -0.090 4.262 4.350 0.003 0.000 0.267 18 T C 1.877 176.605 174.700 0.046 0.000 1.036 18 T CA 1.036 63.168 62.100 0.053 0.000 1.148 18 T CB -0.505 68.379 68.868 0.027 0.000 0.863 18 T HN 0.128 nan 8.240 nan 0.000 0.436 19 L N 0.629 121.880 121.223 0.047 0.000 2.017 19 L HA 0.037 4.379 4.340 0.003 0.000 0.208 19 L C 2.014 178.894 176.870 0.017 0.000 1.073 19 L CA 1.591 56.438 54.840 0.013 0.000 0.745 19 L CB -1.035 41.033 42.059 0.015 0.000 0.894 19 L HN 0.234 nan 8.230 nan 0.000 0.432 20 F N 0.843 120.773 119.950 -0.033 0.000 2.043 20 F HA -0.340 4.189 4.527 0.004 0.000 0.297 20 F C 2.350 178.137 175.800 -0.021 0.000 1.118 20 F CA 2.321 60.311 58.000 -0.018 0.000 1.202 20 F CB -0.531 38.468 39.000 -0.002 0.000 0.965 20 F HN 0.278 nan 8.300 nan 0.000 0.482 21 N N 0.315 119.059 118.700 0.073 0.000 2.120 21 N HA -0.195 4.547 4.740 0.003 0.000 0.188 21 N C 1.841 177.293 175.510 -0.096 0.000 1.024 21 N CA 1.589 54.632 53.050 -0.011 0.000 0.852 21 N CB -0.673 37.856 38.487 0.070 0.000 1.003 21 N HN 0.537 nan 8.380 nan 0.000 0.424 22 Q N 0.340 120.088 119.800 -0.087 0.000 2.096 22 Q HA -0.026 4.316 4.340 0.003 0.000 0.204 22 Q C 2.179 178.065 176.000 -0.189 0.000 0.982 22 Q CA 0.919 56.654 55.803 -0.113 0.000 0.850 22 Q CB -0.104 28.576 28.738 -0.098 0.000 0.901 22 Q HN 0.358 nan 8.270 nan 0.000 0.422 23 L N -0.150 120.905 121.223 -0.281 0.000 2.109 23 L HA -0.125 4.217 4.340 0.003 0.000 0.207 23 L C 2.424 179.112 176.870 -0.303 0.000 1.086 23 L CA 1.603 56.177 54.840 -0.443 0.000 0.760 23 L CB -0.353 41.330 42.059 -0.626 0.000 0.910 23 L HN 0.415 nan 8.230 nan 0.000 0.437 24 T N -4.549 109.822 114.554 -0.305 0.000 3.022 24 T HA 0.295 4.647 4.350 0.003 0.000 0.250 24 T C 1.361 175.981 174.700 -0.134 0.000 1.060 24 T CA 0.355 62.320 62.100 -0.225 0.000 1.013 24 T CB 0.412 68.987 68.868 -0.487 0.000 0.982 24 T HN 0.421 nan 8.240 nan 0.000 0.508 25 G N 2.379 111.107 108.800 -0.120 0.000 2.672 25 G HA2 -0.407 3.554 3.960 0.003 0.000 0.324 25 G HA3 -0.407 3.554 3.960 0.003 0.000 0.324 25 G C 1.232 176.110 174.900 -0.037 0.000 1.286 25 G CA 1.731 46.794 45.100 -0.061 0.000 1.004 25 G HN 1.343 nan 8.290 nan 0.000 0.548 26 S N -0.095 115.593 115.700 -0.019 0.000 2.593 26 S HA 0.234 4.705 4.470 0.003 0.000 0.217 26 S C 1.270 175.869 174.600 -0.001 0.000 0.966 26 S CA 0.861 59.059 58.200 -0.003 0.000 0.914 26 S CB 0.217 63.417 63.200 -0.000 0.000 0.776 26 S HN 0.626 nan 8.310 nan 0.000 0.523 27 R N 2.779 123.271 120.500 -0.013 0.000 4.138 27 R HA 0.261 4.603 4.340 0.003 0.000 0.206 27 R C -0.244 176.054 176.300 -0.004 0.000 1.667 27 R CA 0.001 56.097 56.100 -0.008 0.000 1.481 27 R CB -0.120 30.175 30.300 -0.008 0.000 1.388 27 R HN 0.685 nan 8.270 nan 0.000 0.776 28 Q N 0.220 120.036 119.800 0.026 0.000 2.340 28 Q HA 0.472 4.814 4.340 0.003 0.000 0.276 28 Q C -0.967 175.074 176.000 0.068 0.000 1.048 28 Q CA -1.151 54.700 55.803 0.080 0.000 0.832 28 Q CB 2.263 31.103 28.738 0.170 0.000 1.373 28 Q HN 0.100 nan 8.270 nan 0.000 0.409 29 R N 1.054 121.592 120.500 0.062 0.000 2.562 29 R HA 0.570 4.912 4.340 0.003 0.000 0.298 29 R C -1.024 175.274 176.300 -0.004 0.000 0.961 29 R CA -0.904 55.206 56.100 0.017 0.000 0.881 29 R CB 2.403 32.698 30.300 -0.009 0.000 1.159 29 R HN 0.464 nan 8.270 nan 0.000 0.450 30 V N 2.924 122.826 119.914 -0.020 0.000 2.383 30 V HA 0.444 4.565 4.120 0.003 0.000 0.275 30 V C 0.707 176.754 176.094 -0.078 0.000 1.036 30 V CA -0.051 62.219 62.300 -0.051 0.000 0.889 30 V CB 1.282 33.085 31.823 -0.033 0.000 0.985 30 V HN 1.020 nan 8.190 nan 0.000 0.459 31 G N 4.218 112.938 108.800 -0.133 0.000 3.257 31 G HA2 0.576 4.538 3.960 0.003 0.000 0.205 31 G HA3 0.576 4.538 3.960 0.003 0.000 0.205 31 G C -0.898 173.902 174.900 -0.166 0.000 1.234 31 G CA -0.645 44.364 45.100 -0.151 0.000 0.918 31 G HN 0.791 nan 8.290 nan 0.000 0.602 32 N N -1.926 116.657 118.700 -0.196 0.000 2.371 32 N HA 0.297 5.038 4.740 0.003 0.000 0.280 32 N C -1.691 173.728 175.510 -0.152 0.000 1.084 32 N CA -0.720 52.249 53.050 -0.135 0.000 0.892 32 N CB 1.370 39.834 38.487 -0.038 0.000 1.653 32 N HN 0.503 nan 8.380 nan 0.000 0.480 33 W N 2.870 124.156 121.300 -0.024 0.000 2.251 33 W HA 0.423 5.083 4.660 -0.000 0.000 0.327 33 W C 0.848 177.361 176.519 -0.010 0.000 1.361 33 W CA -0.396 56.940 57.345 -0.016 0.000 1.234 33 W CB 0.595 30.042 29.460 -0.022 0.000 1.212 33 W HN 0.648 nan 8.180 nan 0.000 0.557 34 A N 3.731 126.704 122.820 0.254 0.000 2.573 34 A HA 0.360 4.682 4.320 0.003 0.000 0.250 34 A C 1.419 179.068 177.584 0.108 0.000 1.049 34 A CA 1.069 53.188 52.037 0.137 0.000 0.767 34 A CB -0.703 18.375 19.000 0.130 0.000 0.965 34 A HN 1.632 nan 8.150 nan 0.000 0.514 35 G N 0.765 109.607 108.800 0.069 0.000 2.179 35 G HA2 -0.114 3.847 3.960 0.003 0.000 0.260 35 G HA3 -0.114 3.847 3.960 0.003 0.000 0.260 35 G C 0.423 175.350 174.900 0.045 0.000 0.977 35 G CA 0.903 46.030 45.100 0.045 0.000 0.641 35 G HN 2.222 nan 8.290 nan 0.000 0.533 36 V N -3.257 116.701 119.914 0.074 0.000 3.164 36 V HA 0.920 5.041 4.120 0.003 0.000 0.313 36 V C 1.145 177.286 176.094 0.078 0.000 1.188 36 V CA 0.473 62.814 62.300 0.068 0.000 1.058 36 V CB 1.342 33.203 31.823 0.064 0.000 1.110 36 V HN 0.842 nan 8.190 nan 0.000 0.453 37 T N -2.422 112.170 114.554 0.064 0.000 3.105 37 T HA 0.254 4.606 4.350 0.003 0.000 0.253 37 T C 0.343 175.090 174.700 0.078 0.000 1.047 37 T CA -0.004 62.130 62.100 0.057 0.000 0.944 37 T CB -0.237 68.651 68.868 0.034 0.000 1.016 37 T HN 0.593 nan 8.240 nan 0.000 0.544 38 V N 2.625 122.613 119.914 0.123 0.000 2.585 38 V HA 0.150 4.272 4.120 0.003 0.000 0.296 38 V C 0.705 176.942 176.094 0.239 0.000 1.035 38 V CA -0.687 61.718 62.300 0.176 0.000 1.084 38 V CB 0.396 32.323 31.823 0.174 0.000 0.953 38 V HN 0.598 nan 8.190 nan 0.000 0.483 39 E N 5.350 125.634 120.200 0.140 0.000 2.376 39 E HA 0.129 4.481 4.350 0.003 0.000 0.266 39 E C 0.102 176.715 176.600 0.021 0.000 1.009 39 E CA -0.429 55.995 56.400 0.041 0.000 0.902 39 E CB 0.509 30.212 29.700 0.004 0.000 0.972 39 E HN 0.618 nan 8.360 nan 0.000 0.439 40 R N 4.610 124.945 120.500 -0.275 0.000 2.337 40 R HA 0.229 4.570 4.340 0.003 0.000 0.319 40 R C -0.848 175.232 176.300 -0.368 0.000 0.954 40 R CA -0.635 55.114 56.100 -0.585 0.000 0.840 40 R CB 0.692 30.122 30.300 -1.449 0.000 1.164 40 R HN 0.437 nan 8.270 nan 0.000 0.472 41 K N 3.012 123.237 120.400 -0.292 0.000 2.234 41 K HA 0.213 4.535 4.320 0.003 0.000 0.282 41 K C -0.511 176.000 176.600 -0.148 0.000 1.039 41 K CA -0.292 55.849 56.287 -0.243 0.000 0.928 41 K CB 1.582 33.803 32.500 -0.464 0.000 1.039 41 K HN 0.525 nan 8.250 nan 0.000 0.470 42 E N 0.377 120.606 120.200 0.047 0.000 2.312 42 E HA 0.593 4.945 4.350 0.003 0.000 0.267 42 E C -0.671 176.102 176.600 0.288 0.000 0.894 42 E CA -0.978 55.516 56.400 0.156 0.000 0.773 42 E CB 2.310 32.014 29.700 0.006 0.000 1.241 42 E HN 0.728 nan 8.360 nan 0.000 0.432 43 G N 0.922 109.846 108.800 0.207 0.000 2.660 43 G HA2 0.374 4.335 3.960 0.003 0.000 0.290 43 G HA3 0.374 4.335 3.960 0.003 0.000 0.290 43 G C -1.581 173.316 174.900 -0.005 0.000 1.432 43 G CA -0.518 44.608 45.100 0.044 0.000 0.807 43 G HN 0.204 nan 8.290 nan 0.000 0.485 44 Q N -0.177 119.610 119.800 -0.022 0.000 2.337 44 Q HA 0.612 4.953 4.340 0.003 0.000 0.270 44 Q C -1.311 174.721 176.000 0.054 0.000 1.043 44 Q CA -0.574 55.208 55.803 -0.035 0.000 0.794 44 Q CB 2.615 31.333 28.738 -0.033 0.000 1.281 44 Q HN 0.671 nan 8.270 nan 0.000 0.446 45 F N -1.183 118.724 119.950 -0.072 0.000 2.664 45 F HA 0.804 5.332 4.527 0.002 0.000 0.317 45 F C -0.464 175.321 175.800 -0.024 0.000 1.108 45 F CA -1.090 56.874 58.000 -0.059 0.000 0.957 45 F CB 1.256 40.209 39.000 -0.079 0.000 1.365 45 F HN 0.366 nan 8.300 nan 0.000 0.475 46 S N -0.132 115.659 115.700 0.152 0.000 2.607 46 S HA 0.903 5.374 4.470 0.003 0.000 0.303 46 S C -0.807 173.924 174.600 0.219 0.000 1.086 46 S CA -0.399 57.837 58.200 0.060 0.000 0.995 46 S CB 1.855 65.076 63.200 0.035 0.000 1.084 46 S HN 0.872 nan 8.310 nan 0.000 0.507 47 T N 0.546 115.185 114.554 0.143 0.000 2.768 47 T HA 0.410 4.761 4.350 0.003 0.000 0.268 47 T C 1.235 175.987 174.700 0.088 0.000 0.969 47 T CA -0.555 61.648 62.100 0.171 0.000 1.008 47 T CB 0.326 69.331 68.868 0.229 0.000 1.371 47 T HN 0.643 nan 8.240 nan 0.000 0.587 48 T N 1.557 116.152 114.554 0.070 0.000 2.821 48 T HA -0.062 4.290 4.350 0.003 0.000 0.267 48 T C 0.733 175.415 174.700 -0.030 0.000 1.046 48 T CA 1.288 63.401 62.100 0.022 0.000 1.139 48 T CB -0.243 68.638 68.868 0.021 0.000 0.871 48 T HN 0.490 nan 8.240 nan 0.000 0.454 49 D N -0.534 119.819 120.400 -0.080 0.000 2.441 49 D HA 0.184 4.826 4.640 0.003 0.000 0.210 49 D C 0.143 176.188 176.300 -0.425 0.000 1.102 49 D CA 0.135 53.971 54.000 -0.275 0.000 0.840 49 D CB 0.405 40.959 40.800 -0.410 0.000 0.990 49 D HN 0.457 nan 8.370 nan 0.000 0.505 50 H N -0.527 118.546 119.070 0.004 0.000 2.895 50 H HA 0.426 4.984 4.556 0.003 0.000 0.373 50 H C -0.981 174.301 175.328 -0.076 0.000 1.174 50 H CA -0.896 55.136 56.048 -0.028 0.000 1.144 50 H CB 1.837 31.583 29.762 -0.027 0.000 1.793 50 H HN -0.299 nan 8.280 nan 0.000 0.551 51 Q N 1.751 121.583 119.800 0.053 0.000 2.325 51 Q HA 0.466 4.808 4.340 0.003 0.000 0.262 51 Q C -1.760 174.143 176.000 -0.162 0.000 0.968 51 Q CA -0.719 55.044 55.803 -0.068 0.000 0.877 51 Q CB 1.320 30.034 28.738 -0.041 0.000 1.253 51 Q HN 0.461 nan 8.270 nan 0.000 0.448 52 V N 4.081 123.768 119.914 -0.378 0.000 2.417 52 V HA 0.481 4.603 4.120 0.003 0.000 0.291 52 V C -0.349 175.495 176.094 -0.416 0.000 1.024 52 V CA -0.648 61.333 62.300 -0.532 0.000 0.861 52 V CB 1.984 33.136 31.823 -1.119 0.000 0.985 52 V HN 0.863 nan 8.190 nan 0.000 0.436 53 T N 6.553 120.972 114.554 -0.225 0.000 2.733 53 T HA 0.481 4.833 4.350 0.003 0.000 0.294 53 T C -0.461 174.209 174.700 -0.051 0.000 0.956 53 T CA -0.081 61.954 62.100 -0.108 0.000 0.987 53 T CB 0.718 69.556 68.868 -0.049 0.000 0.920 53 T HN 0.358 nan 8.240 nan 0.000 0.470 54 L N 5.946 127.184 121.223 0.025 0.000 2.287 54 L HA 0.580 4.921 4.340 0.003 0.000 0.287 54 L C -0.800 176.212 176.870 0.236 0.000 1.022 54 L CA -0.413 54.522 54.840 0.158 0.000 0.814 54 L CB 1.169 43.377 42.059 0.248 0.000 1.217 54 L HN 0.386 nan 8.230 nan 0.000 0.420 55 V N 4.146 124.156 119.914 0.161 0.000 2.334 55 V HA 0.269 4.391 4.120 0.003 0.000 0.281 55 V C -0.374 175.732 176.094 0.020 0.000 1.016 55 V CA -0.798 61.522 62.300 0.033 0.000 0.832 55 V CB 1.190 32.920 31.823 -0.154 0.000 0.999 55 V HN 0.664 nan 8.190 nan 0.000 0.439 56 D N 4.801 125.161 120.400 -0.068 0.000 2.382 56 D HA 0.267 4.909 4.640 0.003 0.000 0.259 56 D C -0.157 176.118 176.300 -0.042 0.000 1.224 56 D CA 0.293 54.185 54.000 -0.180 0.000 0.894 56 D CB 0.555 40.947 40.800 -0.681 0.000 1.127 56 D HN 0.415 nan 8.370 nan 0.000 0.487 57 L N 5.081 126.302 121.223 -0.003 0.000 2.357 57 L HA 0.440 4.782 4.340 0.003 0.000 0.273 57 L C -1.891 174.964 176.870 -0.025 0.000 1.080 57 L CA -2.161 52.694 54.840 0.024 0.000 0.803 57 L CB 0.960 43.011 42.059 -0.014 0.000 1.174 57 L HN 0.279 nan 8.230 nan 0.000 0.443 58 P HA 0.009 nan 4.420 nan 0.000 0.265 58 P C 0.122 177.369 177.300 -0.088 0.000 1.193 58 P CA -0.093 62.963 63.100 -0.073 0.000 0.765 58 P CB 0.428 32.057 31.700 -0.117 0.000 0.823 59 G N 2.189 110.933 108.800 -0.093 0.000 2.349 59 G HA2 0.307 4.269 3.960 0.003 0.000 0.232 59 G HA3 0.307 4.269 3.960 0.003 0.000 0.232 59 G C -0.230 174.576 174.900 -0.157 0.000 1.240 59 G CA 0.395 45.414 45.100 -0.135 0.000 0.870 59 G HN 0.597 nan 8.290 nan 0.000 0.528 60 T N 0.729 115.160 114.554 -0.205 0.000 2.886 60 T HA 0.369 4.720 4.350 0.003 0.000 0.330 60 T C 0.042 174.629 174.700 -0.189 0.000 1.488 60 T CA -0.625 61.382 62.100 -0.155 0.000 1.054 60 T CB 0.858 69.703 68.868 -0.038 0.000 1.348 60 T HN 0.392 nan 8.240 nan 0.000 0.489 61 Y N 1.611 121.942 120.300 0.052 0.000 2.497 61 Y HA 0.544 5.095 4.550 0.002 0.000 0.265 61 Y C 1.406 177.394 175.900 0.146 0.000 1.111 61 Y CA -0.096 58.049 58.100 0.075 0.000 1.288 61 Y CB 0.883 39.364 38.460 0.036 0.000 1.082 61 Y HN 0.508 nan 8.280 nan 0.000 0.536 62 S N -1.067 114.796 115.700 0.272 0.000 2.543 62 S HA 0.335 4.807 4.470 0.003 0.000 0.274 62 S C -0.002 174.732 174.600 0.223 0.000 1.149 62 S CA -0.657 57.728 58.200 0.307 0.000 0.866 62 S CB 0.532 63.909 63.200 0.295 0.000 1.111 62 S HN 0.169 nan 8.310 nan 0.000 0.457 63 L N 1.995 123.368 121.223 0.250 0.000 2.270 63 L HA 0.101 4.443 4.340 0.003 0.000 0.210 63 L C 1.367 178.384 176.870 0.245 0.000 1.104 63 L CA 0.681 55.655 54.840 0.222 0.000 0.804 63 L CB -0.498 41.700 42.059 0.233 0.000 0.937 63 L HN 0.599 nan 8.230 nan 0.000 0.450 72 L N 1.147 122.360 121.223 -0.017 0.000 1.990 72 L HA -0.142 4.200 4.340 0.003 0.000 0.213 72 L C 2.065 178.889 176.870 -0.077 0.000 1.072 72 L CA 2.293 57.109 54.840 -0.041 0.000 0.755 72 L CB -0.798 41.241 42.059 -0.034 0.000 0.889 72 L HN 0.802 nan 8.230 nan 0.000 0.432 73 D N -0.235 120.122 120.400 -0.071 0.000 2.137 73 D HA -0.315 4.327 4.640 0.003 0.000 0.189 73 D C 1.826 178.060 176.300 -0.110 0.000 0.998 73 D CA 1.954 55.891 54.000 -0.105 0.000 0.839 73 D CB -0.377 40.384 40.800 -0.065 0.000 0.962 73 D HN 0.453 nan 8.370 nan 0.000 0.446 74 E N 0.723 120.894 120.200 -0.049 0.000 2.136 74 E HA -0.303 4.048 4.350 0.003 0.000 0.202 74 E C 1.929 178.513 176.600 -0.028 0.000 1.019 74 E CA 1.740 58.129 56.400 -0.018 0.000 0.819 74 E CB -0.141 29.578 29.700 0.032 0.000 0.739 74 E HN 0.385 nan 8.360 nan 0.000 0.458 75 Q N -0.092 119.684 119.800 -0.039 0.000 2.172 75 Q HA -0.059 4.283 4.340 0.003 0.000 0.200 75 Q C 2.349 178.314 176.000 -0.059 0.000 0.964 75 Q CA 1.327 57.119 55.803 -0.017 0.000 0.855 75 Q CB -0.029 28.700 28.738 -0.015 0.000 0.918 75 Q HN 0.427 nan 8.270 nan 0.000 0.444 76 I N 0.781 121.232 120.570 -0.198 0.000 2.163 76 I HA -0.283 3.889 4.170 0.003 0.000 0.240 76 I C 2.454 178.362 176.117 -0.348 0.000 1.081 76 I CA 0.998 62.046 61.300 -0.419 0.000 1.353 76 I CB -0.440 37.064 38.000 -0.827 0.000 1.054 76 I HN 0.162 nan 8.210 nan 0.000 0.407 77 A N -0.256 122.405 122.820 -0.264 0.000 1.884 77 A HA -0.367 3.955 4.320 0.003 0.000 0.219 77 A C 2.536 180.119 177.584 -0.002 0.000 1.197 77 A CA 2.399 54.369 52.037 -0.112 0.000 0.637 77 A CB -1.596 17.362 19.000 -0.070 0.000 0.827 77 A HN 0.649 nan 8.150 nan 0.000 0.450 78 C N -1.596 117.708 119.300 0.007 0.000 2.446 78 C HA -0.105 4.356 4.460 0.003 0.000 0.277 78 C C 2.630 177.643 174.990 0.037 0.000 1.275 78 C CA 1.362 60.398 59.018 0.030 0.000 1.727 78 C CB -1.433 26.353 27.740 0.076 0.000 2.010 78 C HN 0.735 nan 8.230 nan 0.000 0.486 79 H N -1.657 117.417 119.070 0.008 0.000 2.353 79 H HA -0.167 4.391 4.556 0.004 0.000 0.300 79 H C 2.105 177.486 175.328 0.088 0.000 1.090 79 H CA 2.421 58.513 56.048 0.074 0.000 1.327 79 H CB -0.704 29.106 29.762 0.079 0.000 1.383 79 H HN 0.676 nan 8.280 nan 0.000 0.508 80 Y N 1.368 121.700 120.300 0.054 0.000 2.128 80 Y HA -0.226 4.325 4.550 0.003 0.000 0.284 80 Y C 2.647 178.540 175.900 -0.012 0.000 1.154 80 Y CA 1.626 59.765 58.100 0.066 0.000 1.149 80 Y CB -0.429 38.092 38.460 0.100 0.000 0.976 80 Y HN 0.124 nan 8.280 nan 0.000 0.505 81 I N -0.455 120.096 120.570 -0.032 0.000 2.248 81 I HA -0.290 3.881 4.170 0.003 0.000 0.248 81 I C 2.121 178.084 176.117 -0.257 0.000 1.107 81 I CA 1.398 62.611 61.300 -0.145 0.000 1.373 81 I CB -1.277 36.652 38.000 -0.119 0.000 1.055 81 I HN 0.317 nan 8.210 nan 0.000 0.418 82 L N -0.058 120.997 121.223 -0.279 0.000 2.446 82 L HA 0.059 4.401 4.340 0.003 0.000 0.219 82 L C 2.545 179.255 176.870 -0.267 0.000 1.116 82 L CA 1.061 55.673 54.840 -0.379 0.000 0.844 82 L CB -0.584 41.093 42.059 -0.636 0.000 0.970 82 L HN 0.089 nan 8.230 nan 0.000 0.457 83 S N -0.630 114.924 115.700 -0.243 0.000 2.453 83 S HA 0.015 4.487 4.470 0.003 0.000 0.231 83 S C 1.695 176.201 174.600 -0.156 0.000 1.005 83 S CA 0.911 59.019 58.200 -0.155 0.000 0.949 83 S CB -0.286 62.823 63.200 -0.151 0.000 0.774 83 S HN 0.639 nan 8.310 nan 0.000 0.510 84 G N 1.086 109.747 108.800 -0.232 0.000 2.184 84 G HA2 -0.362 3.600 3.960 0.003 0.000 0.264 84 G HA3 -0.362 3.600 3.960 0.003 0.000 0.264 84 G C 0.515 175.305 174.900 -0.183 0.000 0.975 84 G CA 0.941 45.931 45.100 -0.183 0.000 0.642 84 G HN 0.620 nan 8.290 nan 0.000 0.536 85 D N 0.705 120.952 120.400 -0.255 0.000 2.158 85 D HA 0.184 4.826 4.640 0.003 0.000 0.197 85 D C 1.749 177.974 176.300 -0.125 0.000 0.995 85 D CA 1.898 55.795 54.000 -0.171 0.000 0.846 85 D CB -0.274 40.437 40.800 -0.147 0.000 0.941 85 D HN 1.121 nan 8.370 nan 0.000 0.456 86 A N 0.032 122.732 122.820 -0.201 0.000 2.363 86 A HA 0.182 4.503 4.320 0.003 0.000 0.270 86 A C 0.833 178.374 177.584 -0.071 0.000 1.121 86 A CA -0.329 51.672 52.037 -0.060 0.000 0.800 86 A CB 0.575 19.581 19.000 0.011 0.000 1.052 86 A HN 0.188 nan 8.150 nan 0.000 0.493 87 D N 0.185 120.543 120.400 -0.070 0.000 2.234 87 D HA 0.074 4.716 4.640 0.003 0.000 0.205 87 D C 0.211 176.433 176.300 -0.130 0.000 0.962 87 D CA 1.257 55.214 54.000 -0.073 0.000 0.855 87 D CB 0.117 40.862 40.800 -0.092 0.000 0.951 87 D HN 0.412 nan 8.370 nan 0.000 0.500 88 L N -0.380 120.728 121.223 -0.192 0.000 2.622 88 L HA 0.387 4.728 4.340 0.003 0.000 0.258 88 L C -2.181 174.623 176.870 -0.110 0.000 0.996 88 L CA -0.718 53.980 54.840 -0.236 0.000 0.858 88 L CB 2.013 43.720 42.059 -0.586 0.000 1.449 88 L HN -0.266 nan 8.230 nan 0.000 0.411 89 L N 3.676 124.859 121.223 -0.067 0.000 2.362 89 L HA 0.597 4.939 4.340 0.003 0.000 0.271 89 L C -0.871 175.995 176.870 -0.007 0.000 1.002 89 L CA -0.637 54.197 54.840 -0.010 0.000 0.818 89 L CB 2.050 44.110 42.059 0.000 0.000 1.298 89 L HN 0.516 nan 8.230 nan 0.000 0.420 90 I N 2.475 123.059 120.570 0.023 0.000 2.330 90 I HA 0.211 4.382 4.170 0.003 0.000 0.289 90 I C -0.322 175.813 176.117 0.030 0.000 1.001 90 I CA -0.274 61.043 61.300 0.028 0.000 1.193 90 I CB 1.451 39.479 38.000 0.046 0.000 1.345 90 I HN 0.508 nan 8.210 nan 0.000 0.461 91 N N 6.461 125.172 118.700 0.019 0.000 2.457 91 N HA 0.200 4.942 4.740 0.003 0.000 0.250 91 N C -1.097 174.423 175.510 0.017 0.000 0.982 91 N CA -0.285 52.774 53.050 0.016 0.000 0.941 91 N CB 1.512 40.004 38.487 0.008 0.000 1.120 91 N HN 0.313 nan 8.380 nan 0.000 0.505 92 V N 5.331 125.255 119.914 0.017 0.000 2.408 92 V HA 0.398 4.519 4.120 0.003 0.000 0.267 92 V C -0.654 175.448 176.094 0.014 0.000 1.047 92 V CA -0.257 62.052 62.300 0.015 0.000 0.937 92 V CB 0.642 32.475 31.823 0.017 0.000 0.999 92 V HN 0.405 nan 8.190 nan 0.000 0.472 93 V N 6.143 126.067 119.914 0.017 0.000 2.459 93 V HA 0.363 4.485 4.120 0.003 0.000 0.295 93 V C -0.180 175.929 176.094 0.025 0.000 1.029 93 V CA -0.799 61.515 62.300 0.024 0.000 0.874 93 V CB 1.959 33.798 31.823 0.027 0.000 0.985 93 V HN 0.925 nan 8.190 nan 0.000 0.438 94 D N 3.940 124.359 120.400 0.032 0.000 2.344 94 D HA 0.293 4.934 4.640 0.003 0.000 0.253 94 D C 0.995 177.315 176.300 0.033 0.000 1.255 94 D CA 0.245 54.264 54.000 0.032 0.000 0.894 94 D CB 1.772 42.596 40.800 0.040 0.000 1.067 94 D HN 0.611 nan 8.370 nan 0.000 0.492 95 A N 3.139 125.975 122.820 0.025 0.000 2.070 95 A HA -0.134 4.187 4.320 0.003 0.000 0.220 95 A C 1.947 179.546 177.584 0.025 0.000 1.159 95 A CA 1.540 53.591 52.037 0.023 0.000 0.656 95 A CB -0.354 18.656 19.000 0.017 0.000 0.800 95 A HN 0.582 nan 8.150 nan 0.000 0.453 96 S N -1.088 114.628 115.700 0.027 0.000 2.593 96 S HA 0.104 4.576 4.470 0.003 0.000 0.217 96 S C 0.454 175.075 174.600 0.034 0.000 0.966 96 S CA 0.085 58.301 58.200 0.027 0.000 0.914 96 S CB -0.174 63.041 63.200 0.024 0.000 0.776 96 S HN 0.501 nan 8.310 nan 0.000 0.523 97 N N 0.890 119.616 118.700 0.043 0.000 2.646 97 N HA 0.210 4.951 4.740 0.003 0.000 0.296 97 N C 0.117 175.665 175.510 0.062 0.000 1.886 97 N CA -0.105 52.977 53.050 0.054 0.000 0.855 97 N CB 1.150 39.678 38.487 0.068 0.000 1.336 97 N HN 0.170 nan 8.380 nan 0.000 0.496 98 L N 1.405 122.658 121.223 0.050 0.000 1.989 98 L HA -0.099 4.243 4.340 0.003 0.000 0.211 98 L C 2.305 179.215 176.870 0.066 0.000 1.071 98 L CA 2.127 56.997 54.840 0.050 0.000 0.749 98 L CB -0.301 41.778 42.059 0.034 0.000 0.890 98 L HN 0.332 nan 8.230 nan 0.000 0.431 99 E N -0.724 119.515 120.200 0.065 0.000 2.038 99 E HA -0.314 4.038 4.350 0.003 0.000 0.195 99 E C 2.460 179.133 176.600 0.122 0.000 1.000 99 E CA 1.501 57.949 56.400 0.080 0.000 0.803 99 E CB -0.232 29.511 29.700 0.072 0.000 0.750 99 E HN 0.423 nan 8.360 nan 0.000 0.448 100 R N 0.386 120.954 120.500 0.114 0.000 2.091 100 R HA -0.148 4.194 4.340 0.003 0.000 0.238 100 R C 2.004 178.418 176.300 0.190 0.000 1.136 100 R CA 1.915 58.096 56.100 0.135 0.000 0.959 100 R CB -0.216 30.146 30.300 0.103 0.000 0.856 100 R HN 0.263 nan 8.270 nan 0.000 0.437 101 N N 0.188 118.983 118.700 0.158 0.000 2.331 101 N HA -0.112 4.630 4.740 0.003 0.000 0.180 101 N C 1.660 177.256 175.510 0.144 0.000 1.019 101 N CA 0.919 54.059 53.050 0.150 0.000 0.881 101 N CB 0.047 38.593 38.487 0.097 0.000 0.972 101 N HN 0.291 nan 8.380 nan 0.000 0.435 102 L N -0.104 121.198 121.223 0.132 0.000 2.478 102 L HA -0.098 4.243 4.340 0.003 0.000 0.223 102 L C 2.062 178.997 176.870 0.110 0.000 1.140 102 L CA 0.310 55.207 54.840 0.095 0.000 0.842 102 L CB -0.346 41.749 42.059 0.061 0.000 0.953 102 L HN 0.172 nan 8.230 nan 0.000 0.452 103 Y N 0.637 120.989 120.300 0.085 0.000 2.114 103 Y HA -0.342 4.209 4.550 0.003 0.000 0.282 103 Y C 2.371 178.338 175.900 0.111 0.000 1.165 103 Y CA 1.941 60.104 58.100 0.105 0.000 1.148 103 Y CB 0.014 38.546 38.460 0.120 0.000 0.972 103 Y HN 0.122 nan 8.280 nan 0.000 0.504 104 L N -0.532 120.836 121.223 0.242 0.000 2.056 104 L HA -0.160 4.182 4.340 0.003 0.000 0.207 104 L C 2.179 179.067 176.870 0.031 0.000 1.078 104 L CA 2.534 57.459 54.840 0.140 0.000 0.749 104 L CB -1.206 40.934 42.059 0.134 0.000 0.901 104 L HN 0.219 nan 8.230 nan 0.000 0.433 105 T N 0.027 114.596 114.554 0.025 0.000 2.720 105 T HA -0.222 4.130 4.350 0.003 0.000 0.268 105 T C 1.849 176.524 174.700 -0.041 0.000 1.037 105 T CA 1.753 63.849 62.100 -0.007 0.000 1.144 105 T CB -0.529 68.343 68.868 0.008 0.000 0.864 105 T HN 0.280 nan 8.240 nan 0.000 0.444 106 L N 1.212 122.400 121.223 -0.059 0.000 2.079 106 L HA -0.147 4.195 4.340 0.003 0.000 0.210 106 L C 2.504 179.332 176.870 -0.071 0.000 1.081 106 L CA 1.737 56.530 54.840 -0.079 0.000 0.752 106 L CB -0.677 41.302 42.059 -0.134 0.000 0.896 106 L HN 0.314 nan 8.230 nan 0.000 0.433 107 Q N -1.082 118.671 119.800 -0.078 0.000 2.079 107 Q HA -0.171 4.170 4.340 0.003 0.000 0.200 107 Q C 2.263 178.087 176.000 -0.293 0.000 0.974 107 Q CA 1.625 57.386 55.803 -0.071 0.000 0.840 107 Q CB -0.289 28.490 28.738 0.068 0.000 0.898 107 Q HN 0.511 nan 8.270 nan 0.000 0.430 108 L N 0.409 121.511 121.223 -0.202 0.000 2.012 108 L HA -0.229 4.113 4.340 0.003 0.000 0.210 108 L C 2.355 179.108 176.870 -0.195 0.000 1.073 108 L CA 1.153 55.866 54.840 -0.213 0.000 0.748 108 L CB -0.620 41.369 42.059 -0.118 0.000 0.891 108 L HN 0.240 nan 8.230 nan 0.000 0.431 109 L N -0.582 120.566 121.223 -0.126 0.000 2.056 109 L HA -0.181 4.160 4.340 0.003 0.000 0.207 109 L C 2.549 179.362 176.870 -0.094 0.000 1.078 109 L CA 1.225 56.014 54.840 -0.086 0.000 0.749 109 L CB -0.588 41.443 42.059 -0.046 0.000 0.901 109 L HN 0.255 nan 8.230 nan 0.000 0.433 110 E N 0.345 120.485 120.200 -0.100 0.000 2.085 110 E HA -0.223 4.128 4.350 0.003 0.000 0.194 110 E C 2.334 178.818 176.600 -0.193 0.000 0.994 110 E CA 1.088 57.457 56.400 -0.052 0.000 0.801 110 E CB -0.182 29.597 29.700 0.131 0.000 0.743 110 E HN 0.456 nan 8.360 nan 0.000 0.453 111 L N -0.461 120.487 121.223 -0.458 0.000 2.265 111 L HA -0.091 4.250 4.340 0.003 0.000 0.215 111 L C 1.559 178.290 176.870 -0.231 0.000 1.117 111 L CA 0.846 55.405 54.840 -0.468 0.000 0.782 111 L CB -0.304 41.369 42.059 -0.644 0.000 0.914 111 L HN 0.408 nan 8.230 nan 0.000 0.441 112 G N 0.281 108.982 108.800 -0.165 0.000 2.132 112 G HA2 -0.270 3.692 3.960 0.003 0.000 0.234 112 G HA3 -0.270 3.692 3.960 0.003 0.000 0.234 112 G C 0.203 175.054 174.900 -0.082 0.000 0.989 112 G CA -0.194 44.850 45.100 -0.092 0.000 0.676 112 G HN 0.282 nan 8.290 nan 0.000 0.522 113 I N 1.570 122.074 120.570 -0.110 0.000 2.496 113 I HA 0.229 4.400 4.170 0.003 0.000 0.285 113 I C -1.666 174.428 176.117 -0.038 0.000 1.080 113 I CA -2.164 59.085 61.300 -0.084 0.000 1.404 113 I CB 0.882 38.810 38.000 -0.120 0.000 1.403 113 I HN -0.143 nan 8.210 nan 0.000 0.539 114 P HA -0.059 nan 4.420 nan 0.000 0.261 114 P C -0.973 176.337 177.300 0.016 0.000 1.173 114 P CA 0.189 63.325 63.100 0.059 0.000 0.760 114 P CB 0.298 32.098 31.700 0.166 0.000 0.783 115 C N 4.406 123.722 119.300 0.028 0.000 2.698 115 C HA 0.617 5.079 4.460 0.003 0.000 0.309 115 C C -0.164 174.841 174.990 0.024 0.000 1.186 115 C CA -0.310 58.712 59.018 0.006 0.000 1.474 115 C CB 1.041 28.776 27.740 -0.008 0.000 2.020 115 C HN 0.472 nan 8.230 nan 0.000 0.474 116 I N 2.388 122.966 120.570 0.014 0.000 2.499 116 I HA 0.379 4.550 4.170 0.003 0.000 0.288 116 I C -0.651 175.476 176.117 0.016 0.000 1.048 116 I CA -0.430 60.884 61.300 0.024 0.000 1.062 116 I CB 1.829 39.847 38.000 0.029 0.000 1.238 116 I HN 0.267 nan 8.210 nan 0.000 0.426 117 V N 5.746 125.669 119.914 0.016 0.000 2.385 117 V HA 0.488 4.610 4.120 0.003 0.000 0.269 117 V C 0.472 176.574 176.094 0.013 0.000 1.043 117 V CA -0.430 61.878 62.300 0.013 0.000 0.906 117 V CB 1.280 33.110 31.823 0.012 0.000 0.995 117 V HN 0.791 nan 8.190 nan 0.000 0.467 118 A N 6.716 129.543 122.820 0.012 0.000 2.280 118 A HA 0.585 4.907 4.320 0.003 0.000 0.320 118 A C -0.337 177.252 177.584 0.008 0.000 1.366 118 A CA -0.403 51.639 52.037 0.007 0.000 0.938 118 A CB 0.113 19.115 19.000 0.003 0.000 1.157 118 A HN 0.830 nan 8.150 nan 0.000 0.536 119 L N 3.334 124.562 121.223 0.008 0.000 2.325 119 L HA 0.144 4.486 4.340 0.003 0.000 0.284 119 L C 0.153 177.028 176.870 0.007 0.000 1.089 119 L CA -0.283 54.563 54.840 0.010 0.000 0.836 119 L CB 0.355 42.420 42.059 0.010 0.000 1.184 119 L HN 0.764 nan 8.230 nan 0.000 0.444 123 D N 0.625 121.029 120.400 0.006 0.000 2.183 123 D HA 0.023 4.665 4.640 0.003 0.000 0.203 123 D C 2.114 178.419 176.300 0.007 0.000 0.969 123 D CA 1.163 55.167 54.000 0.005 0.000 0.842 123 D CB 0.577 41.379 40.800 0.004 0.000 0.957 123 D HN 0.294 nan 8.370 nan 0.000 0.484 124 I N 1.297 121.872 120.570 0.009 0.000 2.286 124 I HA -0.144 4.028 4.170 0.003 0.000 0.245 124 I C 2.455 178.579 176.117 0.012 0.000 1.104 124 I CA 0.768 62.075 61.300 0.011 0.000 1.397 124 I CB -0.371 37.637 38.000 0.013 0.000 1.072 124 I HN -0.114 nan 8.210 nan 0.000 0.417 125 A N 0.671 123.499 122.820 0.012 0.000 1.851 125 A HA -0.263 4.058 4.320 0.003 0.000 0.216 125 A C 2.466 180.056 177.584 0.010 0.000 1.195 125 A CA 2.612 54.656 52.037 0.012 0.000 0.622 125 A CB -1.386 17.622 19.000 0.013 0.000 0.831 125 A HN 0.389 nan 8.150 nan 0.000 0.444 126 E N 0.011 120.215 120.200 0.008 0.000 2.086 126 E HA -0.311 4.041 4.350 0.003 0.000 0.200 126 E C 2.029 178.633 176.600 0.006 0.000 1.012 126 E CA 1.979 58.383 56.400 0.006 0.000 0.812 126 E CB -0.721 28.983 29.700 0.005 0.000 0.743 126 E HN 0.477 nan 8.360 nan 0.000 0.453 127 K N -0.068 120.337 120.400 0.007 0.000 2.103 127 K HA -0.151 4.171 4.320 0.003 0.000 0.207 127 K C 2.207 178.811 176.600 0.007 0.000 1.048 127 K CA 1.721 58.012 56.287 0.007 0.000 0.930 127 K CB -0.080 32.424 32.500 0.007 0.000 0.716 127 K HN 0.804 nan 8.250 nan 0.000 0.444 128 Q N -0.469 119.336 119.800 0.009 0.000 2.201 128 Q HA 0.135 4.476 4.340 0.003 0.000 0.217 128 Q C -0.803 175.203 176.000 0.009 0.000 0.860 128 Q CA -0.050 55.759 55.803 0.009 0.000 0.984 128 Q CB -0.305 28.439 28.738 0.011 0.000 1.095 128 Q HN 0.146 nan 8.270 nan 0.000 0.477 129 N N 0.206 118.910 118.700 0.008 0.000 2.747 129 N HA -0.166 4.576 4.740 0.003 0.000 0.249 129 N C -1.205 174.309 175.510 0.007 0.000 1.107 129 N CA 0.492 53.546 53.050 0.007 0.000 0.707 129 N CB -1.121 37.369 38.487 0.006 0.000 1.054 129 N HN 0.474 nan 8.380 nan 0.000 0.555 130 I N 0.606 121.181 120.570 0.009 0.000 2.304 130 I HA 0.459 4.630 4.170 0.003 0.000 0.291 130 I C 0.945 177.067 176.117 0.008 0.000 1.018 130 I CA -0.337 60.969 61.300 0.010 0.000 1.260 130 I CB 0.918 38.925 38.000 0.013 0.000 1.390 130 I HN 0.238 nan 8.210 nan 0.000 0.475 131 R N 6.825 127.329 120.500 0.007 0.000 2.589 131 R HA 0.786 5.128 4.340 0.003 0.000 0.293 131 R C -1.057 175.246 176.300 0.006 0.000 0.963 131 R CA -0.523 55.581 56.100 0.006 0.000 0.905 131 R CB 1.508 31.810 30.300 0.004 0.000 1.144 131 R HN 0.501 nan 8.270 nan 0.000 0.459 132 I N 1.876 122.450 120.570 0.006 0.000 2.389 132 I HA 0.295 4.466 4.170 0.003 0.000 0.288 132 I C -0.191 175.929 176.117 0.004 0.000 0.999 132 I CA -1.458 59.845 61.300 0.005 0.000 1.129 132 I CB 1.658 39.662 38.000 0.008 0.000 1.288 132 I HN 0.804 nan 8.210 nan 0.000 0.444 133 E N 4.709 124.910 120.200 0.002 0.000 1.944 133 E HA 0.187 4.538 4.350 0.003 0.000 0.272 133 E C 0.937 177.538 176.600 0.001 0.000 1.195 133 E CA 0.015 56.416 56.400 0.001 0.000 0.926 133 E CB 0.404 30.103 29.700 -0.001 0.000 1.051 133 E HN 0.409 nan 8.360 nan 0.000 0.404 134 I N 3.205 123.776 120.570 0.003 0.000 2.179 134 I HA -0.251 3.920 4.170 0.003 0.000 0.242 134 I C 1.443 177.562 176.117 0.004 0.000 1.088 134 I CA 1.260 62.562 61.300 0.004 0.000 1.357 134 I CB -0.001 38.002 38.000 0.005 0.000 1.051 134 I HN 0.513 nan 8.210 nan 0.000 0.409 135 D N 0.194 120.596 120.400 0.003 0.000 2.178 135 D HA -0.082 4.560 4.640 0.003 0.000 0.202 135 D C 2.245 178.545 176.300 0.000 0.000 0.974 135 D CA 1.313 55.315 54.000 0.002 0.000 0.841 135 D CB -0.179 40.622 40.800 0.002 0.000 0.953 135 D HN 0.342 nan 8.370 nan 0.000 0.478 136 A N 0.366 123.185 122.820 -0.002 0.000 1.898 136 A HA -0.108 4.214 4.320 0.003 0.000 0.216 136 A C 2.070 179.651 177.584 -0.005 0.000 1.181 136 A CA 0.853 52.888 52.037 -0.004 0.000 0.620 136 A CB -0.616 18.380 19.000 -0.006 0.000 0.819 136 A HN 0.259 nan 8.150 nan 0.000 0.442 137 L N -0.074 121.147 121.223 -0.003 0.000 2.017 137 L HA -0.092 4.249 4.340 0.003 0.000 0.208 137 L C 2.595 179.465 176.870 -0.001 0.000 1.073 137 L CA 2.656 57.495 54.840 -0.002 0.000 0.745 137 L CB -0.888 41.172 42.059 0.001 0.000 0.894 137 L HN 0.352 nan 8.230 nan 0.000 0.432 138 S N -0.760 114.941 115.700 0.002 0.000 2.382 138 S HA -0.174 4.298 4.470 0.003 0.000 0.228 138 S C 2.149 176.750 174.600 0.002 0.000 1.027 138 S CA 1.263 59.466 58.200 0.004 0.000 0.991 138 S CB -0.484 62.720 63.200 0.007 0.000 0.823 138 S HN 0.645 nan 8.310 nan 0.000 0.469 139 A N 1.323 124.143 122.820 -0.000 0.000 1.902 139 A HA -0.015 4.307 4.320 0.003 0.000 0.217 139 A C 2.269 179.850 177.584 -0.004 0.000 1.181 139 A CA 1.410 53.446 52.037 -0.002 0.000 0.623 139 A CB -0.530 18.468 19.000 -0.003 0.000 0.818 139 A HN 0.622 nan 8.150 nan 0.000 0.443 140 R N -0.668 119.828 120.500 -0.007 0.000 2.119 140 R HA 0.155 4.497 4.340 0.003 0.000 0.222 140 R C 1.879 178.173 176.300 -0.009 0.000 1.088 140 R CA 0.921 57.015 56.100 -0.011 0.000 0.984 140 R CB -0.272 30.018 30.300 -0.016 0.000 0.884 140 R HN 0.488 nan 8.270 nan 0.000 0.447 141 L N -1.004 120.215 121.223 -0.007 0.000 2.179 141 L HA 0.119 4.460 4.340 0.003 0.000 0.208 141 L C 1.326 178.194 176.870 -0.004 0.000 1.096 141 L CA 0.862 55.699 54.840 -0.006 0.000 0.779 141 L CB -0.284 41.773 42.059 -0.004 0.000 0.922 141 L HN 0.480 nan 8.230 nan 0.000 0.443 142 G N 0.354 109.154 108.800 -0.000 0.000 2.147 142 G HA2 -0.281 3.681 3.960 0.003 0.000 0.244 142 G HA3 -0.281 3.681 3.960 0.003 0.000 0.244 142 G C 0.113 175.018 174.900 0.007 0.000 1.005 142 G CA 0.144 45.245 45.100 0.003 0.000 0.713 142 G HN 0.523 nan 8.290 nan 0.000 0.515 143 C N -2.788 116.518 119.300 0.009 0.000 3.171 143 C HA 0.922 5.384 4.460 0.003 0.000 0.308 143 C C -2.550 172.452 174.990 0.020 0.000 1.334 143 C CA -2.238 56.790 59.018 0.018 0.000 1.473 143 C CB 1.590 29.339 27.740 0.015 0.000 1.866 143 C HN 0.155 nan 8.230 nan 0.000 0.465 144 P HA 0.399 nan 4.420 nan 0.000 0.272 144 P C -0.944 176.369 177.300 0.022 0.000 1.223 144 P CA -0.136 62.981 63.100 0.028 0.000 0.784 144 P CB 0.614 32.339 31.700 0.041 0.000 0.923 145 V N 4.347 124.271 119.914 0.018 0.000 2.407 145 V HA 0.330 4.451 4.120 0.003 0.000 0.291 145 V C -0.260 175.843 176.094 0.014 0.000 1.018 145 V CA -0.431 61.878 62.300 0.014 0.000 0.842 145 V CB 1.402 33.232 31.823 0.011 0.000 0.996 145 V HN 0.353 nan 8.190 nan 0.000 0.426 146 I N 7.279 127.857 120.570 0.013 0.000 2.382 146 I HA 0.383 4.555 4.170 0.003 0.000 0.285 146 I C -2.383 173.737 176.117 0.006 0.000 1.007 146 I CA -2.765 58.541 61.300 0.010 0.000 1.142 146 I CB 1.944 39.951 38.000 0.012 0.000 1.289 146 I HN 0.371 nan 8.210 nan 0.000 0.453 147 P HA 0.131 nan 4.420 nan 0.000 0.270 147 P C -0.199 177.100 177.300 -0.002 0.000 1.242 147 P CA -0.132 62.969 63.100 0.002 0.000 0.768 147 P CB 0.730 32.431 31.700 0.003 0.000 0.820 148 L N 4.573 125.793 121.223 -0.004 0.000 2.384 148 L HA 0.112 4.453 4.340 0.003 0.000 0.258 148 L C 0.487 177.351 176.870 -0.010 0.000 1.266 148 L CA -0.705 54.128 54.840 -0.011 0.000 1.162 148 L CB -0.024 42.026 42.059 -0.014 0.000 1.375 148 L HN 0.127 nan 8.230 nan 0.000 0.420 149 V N 1.702 121.611 119.914 -0.009 0.000 2.493 149 V HA -0.096 4.026 4.120 0.003 0.000 0.292 149 V C 1.541 177.627 176.094 -0.013 0.000 1.016 149 V CA 0.667 62.962 62.300 -0.008 0.000 1.097 149 V CB 1.197 33.016 31.823 -0.007 0.000 0.947 149 V HN 0.863 nan 8.190 nan 0.000 0.479 150 S N 2.436 118.129 115.700 -0.011 0.000 2.461 150 S HA -0.053 4.419 4.470 0.003 0.000 0.228 150 S C 0.954 175.545 174.600 -0.013 0.000 1.005 150 S CA 0.132 58.324 58.200 -0.014 0.000 0.942 150 S CB -0.343 62.851 63.200 -0.010 0.000 0.776 150 S HN 0.714 nan 8.310 nan 0.000 0.514 151 T N 3.880 118.428 114.554 -0.010 0.000 2.792 151 T HA 0.191 4.543 4.350 0.003 0.000 0.286 151 T C 0.364 175.057 174.700 -0.011 0.000 0.970 151 T CA 0.081 62.176 62.100 -0.009 0.000 1.187 151 T CB -0.139 68.726 68.868 -0.006 0.000 0.915 151 T HN 0.464 nan 8.240 nan 0.000 0.529 152 R N 2.250 122.743 120.500 -0.012 0.000 3.741 152 R HA -0.240 4.101 4.340 0.003 0.000 0.292 152 R C 1.255 177.545 176.300 -0.017 0.000 1.176 152 R CA 0.524 56.616 56.100 -0.013 0.000 0.794 152 R CB -2.363 27.932 30.300 -0.009 0.000 1.213 152 R HN 1.162 nan 8.270 nan 0.000 0.494 153 G N -0.191 108.596 108.800 -0.022 0.000 2.168 153 G HA2 -0.405 3.556 3.960 0.003 0.000 0.257 153 G HA3 -0.405 3.556 3.960 0.003 0.000 0.257 153 G C 1.013 175.895 174.900 -0.030 0.000 0.997 153 G CA 0.789 45.870 45.100 -0.031 0.000 0.708 153 G HN 0.507 nan 8.290 nan 0.000 0.520 154 R N 0.052 120.539 120.500 -0.021 0.000 2.080 154 R HA -0.085 4.257 4.340 0.003 0.000 0.236 154 R C 3.061 179.349 176.300 -0.020 0.000 1.137 154 R CA 1.860 57.950 56.100 -0.017 0.000 0.943 154 R CB -0.765 29.529 30.300 -0.011 0.000 0.846 154 R HN 0.487 nan 8.270 nan 0.000 0.431 155 G N 1.991 110.777 108.800 -0.023 0.000 2.574 155 G HA2 -0.286 3.676 3.960 0.003 0.000 0.220 155 G HA3 -0.286 3.676 3.960 0.003 0.000 0.220 155 G C 1.402 176.278 174.900 -0.040 0.000 1.173 155 G CA 1.038 46.123 45.100 -0.026 0.000 0.772 155 G HN 0.122 nan 8.290 nan 0.000 0.585 156 I N 0.885 121.419 120.570 -0.060 0.000 2.127 156 I HA -0.112 4.059 4.170 0.003 0.000 0.241 156 I C 2.737 178.811 176.117 -0.071 0.000 1.075 156 I CA 1.309 62.552 61.300 -0.095 0.000 1.334 156 I CB -1.012 36.915 38.000 -0.122 0.000 1.040 156 I HN 0.179 nan 8.210 nan 0.000 0.405 157 E N 1.054 121.228 120.200 -0.043 0.000 2.085 157 E HA -0.182 4.169 4.350 0.003 0.000 0.194 157 E C 2.299 178.897 176.600 -0.002 0.000 0.994 157 E CA 1.592 57.981 56.400 -0.018 0.000 0.801 157 E CB -0.385 29.308 29.700 -0.011 0.000 0.743 157 E HN 0.507 nan 8.360 nan 0.000 0.453 158 A N 0.826 123.643 122.820 -0.005 0.000 1.930 158 A HA -0.113 4.208 4.320 0.003 0.000 0.217 158 A C 2.217 179.809 177.584 0.013 0.000 1.175 158 A CA 1.061 53.101 52.037 0.006 0.000 0.627 158 A CB -0.498 18.504 19.000 0.003 0.000 0.815 158 A HN 0.243 nan 8.150 nan 0.000 0.443 159 L N -0.001 121.220 121.223 -0.003 0.000 2.046 159 L HA -0.133 4.208 4.340 0.003 0.000 0.208 159 L C 2.178 179.071 176.870 0.038 0.000 1.077 159 L CA 2.099 56.941 54.840 0.003 0.000 0.747 159 L CB -0.515 41.521 42.059 -0.038 0.000 0.896 159 L HN 0.326 nan 8.230 nan 0.000 0.432 160 K N -1.029 119.391 120.400 0.034 0.000 2.057 160 K HA -0.181 4.141 4.320 0.003 0.000 0.207 160 K C 2.026 178.692 176.600 0.110 0.000 1.049 160 K CA 1.481 57.828 56.287 0.100 0.000 0.931 160 K CB -0.458 32.092 32.500 0.083 0.000 0.714 160 K HN 0.237 nan 8.250 nan 0.000 0.440 161 L N 1.359 122.626 121.223 0.073 0.000 2.012 161 L HA -0.200 4.142 4.340 0.003 0.000 0.210 161 L C 2.246 179.168 176.870 0.088 0.000 1.073 161 L CA 2.019 56.902 54.840 0.072 0.000 0.748 161 L CB -0.742 41.344 42.059 0.047 0.000 0.891 161 L HN 0.138 nan 8.230 nan 0.000 0.431 162 A N -0.370 122.498 122.820 0.079 0.000 1.908 162 A HA -0.223 4.099 4.320 0.003 0.000 0.218 162 A C 2.280 179.948 177.584 0.140 0.000 1.181 162 A CA 2.230 54.322 52.037 0.092 0.000 0.627 162 A CB -0.973 18.068 19.000 0.069 0.000 0.818 162 A HN 0.554 nan 8.150 nan 0.000 0.445 163 I N -0.154 120.501 120.570 0.142 0.000 2.163 163 I HA -0.252 3.920 4.170 0.003 0.000 0.243 163 I C 1.751 178.029 176.117 0.268 0.000 1.085 163 I CA 1.590 62.987 61.300 0.161 0.000 1.347 163 I CB -0.433 37.659 38.000 0.153 0.000 1.044 163 I HN 0.239 nan 8.210 nan 0.000 0.408 164 D N 0.618 121.168 120.400 0.250 0.000 2.264 164 D HA -0.113 4.528 4.640 0.003 0.000 0.208 164 D C 1.948 178.377 176.300 0.215 0.000 0.966 164 D CA 1.051 55.217 54.000 0.277 0.000 0.864 164 D CB -0.090 40.814 40.800 0.173 0.000 0.933 164 D HN 0.340 nan 8.370 nan 0.000 0.499 165 R N -0.126 120.477 120.500 0.171 0.000 2.393 165 R HA 0.074 4.415 4.340 0.003 0.000 0.244 165 R C 0.214 176.571 176.300 0.095 0.000 0.920 165 R CA -0.425 55.737 56.100 0.103 0.000 1.076 165 R CB 0.138 30.481 30.300 0.071 0.000 1.119 165 R HN 0.244 nan 8.270 nan 0.000 0.524 166 Y N 2.146 122.471 120.300 0.042 0.000 2.683 166 Y HA 0.027 4.579 4.550 0.003 0.000 0.340 166 Y C -0.059 175.849 175.900 0.014 0.000 1.245 166 Y CA -0.510 57.602 58.100 0.020 0.000 1.485 166 Y CB 0.510 38.972 38.460 0.005 0.000 1.328 166 Y HN -0.073 nan 8.280 nan 0.000 0.603 167 K N 2.192 122.533 120.400 -0.098 0.000 2.571 167 K HA 0.811 5.133 4.320 0.003 0.000 0.289 167 K C -1.546 175.049 176.600 -0.008 0.000 1.028 167 K CA -0.803 55.367 56.287 -0.195 0.000 0.895 167 K CB 0.880 33.306 32.500 -0.124 0.000 1.534 167 K HN 0.886 nan 8.250 nan 0.000 0.421 168 A N 1.650 124.451 122.820 -0.030 0.000 2.531 168 A HA 0.115 4.436 4.320 0.003 0.000 0.236 168 A C -0.205 177.387 177.584 0.014 0.000 1.062 168 A CA -0.224 51.819 52.037 0.009 0.000 0.760 168 A CB -0.506 18.487 19.000 -0.011 0.000 0.995 168 A HN 0.647 nan 8.150 nan 0.000 0.501 169 N N 1.778 120.490 118.700 0.020 0.000 2.374 169 N HA 0.036 4.778 4.740 0.003 0.000 0.241 169 N C 0.010 175.522 175.510 0.004 0.000 1.262 169 N CA 0.132 53.190 53.050 0.013 0.000 0.880 169 N CB 0.308 38.797 38.487 0.004 0.000 1.105 169 N HN 0.600 nan 8.380 nan 0.000 0.438 170 E N 0.764 120.966 120.200 0.004 0.000 2.384 170 E HA -0.042 4.310 4.350 0.003 0.000 0.266 170 E C 0.088 176.689 176.600 0.002 0.000 1.012 170 E CA -0.086 56.315 56.400 0.002 0.000 0.901 170 E CB 0.242 29.943 29.700 0.003 0.000 0.967 170 E HN 0.364 nan 8.360 nan 0.000 0.435 171 N N 2.224 120.926 118.700 0.003 0.000 3.259 171 N HA 0.022 4.764 4.740 0.003 0.000 0.308 171 N C -0.885 174.631 175.510 0.010 0.000 1.334 171 N CA -0.089 52.964 53.050 0.006 0.000 1.202 171 N CB -0.049 38.441 38.487 0.006 0.000 1.485 171 N HN 0.186 nan 8.380 nan 0.000 0.549 172 V N 0.508 120.427 119.914 0.009 0.000 2.775 172 V HA 0.103 4.225 4.120 0.003 0.000 0.299 172 V C 0.511 176.616 176.094 0.019 0.000 1.062 172 V CA -0.652 61.655 62.300 0.011 0.000 1.063 172 V CB 0.909 32.735 31.823 0.006 0.000 0.994 172 V HN 0.457 nan 8.190 nan 0.000 0.483 173 E N 3.900 124.115 120.200 0.026 0.000 2.384 173 E HA 0.168 4.519 4.350 0.003 0.000 0.266 173 E C -0.005 176.610 176.600 0.025 0.000 1.012 173 E CA -0.090 56.333 56.400 0.039 0.000 0.901 173 E CB 0.876 30.613 29.700 0.062 0.000 0.967 173 E HN 0.662 nan 8.360 nan 0.000 0.435 174 L N 3.478 124.715 121.223 0.024 0.000 2.985 174 L HA 0.233 4.575 4.340 0.003 0.000 0.177 174 L C 0.070 176.918 176.870 -0.036 0.000 1.387 174 L CA -0.319 54.521 54.840 -0.000 0.000 0.982 174 L CB -0.086 41.979 42.059 0.011 0.000 1.376 174 L HN 0.328 nan 8.230 nan 0.000 0.603 175 V N -0.372 119.491 119.914 -0.085 0.000 2.546 175 V HA 0.084 4.206 4.120 0.003 0.000 0.284 175 V C -0.661 175.248 176.094 -0.308 0.000 1.050 175 V CA -0.353 61.774 62.300 -0.287 0.000 0.981 175 V CB 0.960 32.432 31.823 -0.585 0.000 0.990 175 V HN 0.302 nan 8.190 nan 0.000 0.474 176 H N 4.224 123.082 119.070 -0.353 0.000 2.741 176 H HA 0.421 4.979 4.556 0.003 0.000 0.261 176 H C -0.753 174.445 175.328 -0.216 0.000 1.365 176 H CA -0.346 55.585 56.048 -0.195 0.000 1.266 176 H CB -0.197 29.505 29.762 -0.099 0.000 1.485 176 H HN 0.579 nan 8.280 nan 0.000 0.529 177 Y N 2.195 122.426 120.300 -0.115 0.000 2.336 177 Y HA 0.307 4.859 4.550 0.003 0.000 0.331 177 Y C 1.015 176.855 175.900 -0.099 0.000 1.211 177 Y CA -0.415 57.653 58.100 -0.053 0.000 1.346 177 Y CB 0.746 39.186 38.460 -0.034 0.000 1.271 177 Y HN 0.654 nan 8.280 nan 0.000 0.538 178 A N 2.335 125.264 122.820 0.182 0.000 2.540 178 A HA -0.035 4.287 4.320 0.003 0.000 0.239 178 A C 1.436 179.058 177.584 0.063 0.000 1.061 178 A CA -0.458 51.651 52.037 0.121 0.000 0.758 178 A CB 0.292 19.391 19.000 0.165 0.000 0.991 178 A HN 0.929 nan 8.150 nan 0.000 0.502 179 Q N 2.427 122.242 119.800 0.025 0.000 2.118 179 Q HA -0.166 4.176 4.340 0.003 0.000 0.211 179 Q C -0.938 175.063 176.000 0.002 0.000 0.998 179 Q CA 3.140 58.946 55.803 0.005 0.000 0.872 179 Q CB -1.188 27.556 28.738 0.009 0.000 0.925 179 Q HN 0.666 nan 8.270 nan 0.000 0.414 180 P HA -0.083 nan 4.420 nan 0.000 0.223 180 P C 0.837 178.119 177.300 -0.030 0.000 1.151 180 P CA 0.972 64.062 63.100 -0.017 0.000 0.787 180 P CB -0.047 31.638 31.700 -0.024 0.000 0.788 181 L N -1.485 119.723 121.223 -0.026 0.000 2.027 181 L HA -0.129 4.213 4.340 0.003 0.000 0.206 181 L C 2.431 179.249 176.870 -0.086 0.000 1.074 181 L CA 1.254 56.058 54.840 -0.059 0.000 0.745 181 L CB -1.061 40.971 42.059 -0.044 0.000 0.898 181 L HN -0.076 nan 8.230 nan 0.000 0.433 182 L N -0.183 121.008 121.223 -0.054 0.000 2.042 182 L HA -0.247 4.094 4.340 0.003 0.000 0.210 182 L C 2.437 179.280 176.870 -0.045 0.000 1.076 182 L CA 1.126 55.935 54.840 -0.052 0.000 0.749 182 L CB -0.723 41.328 42.059 -0.013 0.000 0.893 182 L HN 0.382 nan 8.230 nan 0.000 0.432 183 N N -0.224 118.457 118.700 -0.033 0.000 2.084 183 N HA -0.197 4.544 4.740 0.003 0.000 0.190 183 N C 1.877 177.367 175.510 -0.033 0.000 1.030 183 N CA 1.142 54.176 53.050 -0.026 0.000 0.849 183 N CB -0.258 38.218 38.487 -0.018 0.000 1.012 183 N HN 0.199 nan 8.380 nan 0.000 0.423 184 E N 0.955 121.131 120.200 -0.041 0.000 2.077 184 E HA 0.004 4.355 4.350 0.003 0.000 0.193 184 E C 1.793 178.359 176.600 -0.056 0.000 0.989 184 E CA 1.081 57.455 56.400 -0.043 0.000 0.800 184 E CB -0.447 29.224 29.700 -0.048 0.000 0.746 184 E HN 0.343 nan 8.360 nan 0.000 0.452 185 A N 0.828 123.601 122.820 -0.079 0.000 1.933 185 A HA -0.197 4.124 4.320 0.003 0.000 0.218 185 A C 1.874 179.420 177.584 -0.062 0.000 1.175 185 A CA 1.837 53.819 52.037 -0.091 0.000 0.628 185 A CB -0.579 18.341 19.000 -0.133 0.000 0.814 185 A HN 0.171 nan 8.150 nan 0.000 0.444 186 D N 0.096 120.467 120.400 -0.048 0.000 2.123 186 D HA -0.147 4.494 4.640 0.003 0.000 0.196 186 D C 2.540 178.818 176.300 -0.037 0.000 0.992 186 D CA 1.914 55.895 54.000 -0.033 0.000 0.833 186 D CB -0.337 40.449 40.800 -0.024 0.000 0.954 186 D HN 0.587 nan 8.370 nan 0.000 0.455 187 S N 0.307 115.984 115.700 -0.038 0.000 2.368 187 S HA -0.106 4.366 4.470 0.003 0.000 0.225 187 S C 2.318 176.877 174.600 -0.067 0.000 1.030 187 S CA 0.610 58.786 58.200 -0.040 0.000 0.999 187 S CB -0.747 62.439 63.200 -0.022 0.000 0.844 187 S HN 0.240 nan 8.310 nan 0.000 0.459 188 L N 1.422 122.606 121.223 -0.065 0.000 2.083 188 L HA -0.054 4.288 4.340 0.003 0.000 0.209 188 L C 3.214 180.033 176.870 -0.084 0.000 1.083 188 L CA 1.200 55.990 54.840 -0.084 0.000 0.752 188 L CB -0.836 41.187 42.059 -0.060 0.000 0.899 188 L HN 0.506 nan 8.230 nan 0.000 0.433 189 A N 1.008 123.794 122.820 -0.058 0.000 1.933 189 A HA -0.203 4.118 4.320 0.003 0.000 0.218 189 A C 2.198 179.757 177.584 -0.041 0.000 1.175 189 A CA 1.723 53.738 52.037 -0.037 0.000 0.628 189 A CB -0.394 18.594 19.000 -0.020 0.000 0.814 189 A HN 0.535 nan 8.150 nan 0.000 0.444 190 K N -0.525 119.843 120.400 -0.053 0.000 2.504 190 K HA 0.141 4.463 4.320 0.003 0.000 0.195 190 K C 0.104 176.661 176.600 -0.071 0.000 1.036 190 K CA 0.588 56.845 56.287 -0.049 0.000 0.984 190 K CB -0.385 32.092 32.500 -0.039 0.000 0.788 190 K HN 0.299 nan 8.250 nan 0.000 0.488 194 S N 1.020 116.730 115.700 0.017 0.000 2.507 194 S HA -0.119 4.352 4.470 0.003 0.000 0.235 194 S C 1.306 175.919 174.600 0.022 0.000 0.988 194 S CA 1.403 59.613 58.200 0.017 0.000 0.944 194 S CB -0.216 62.989 63.200 0.008 0.000 0.762 194 S HN 0.607 nan 8.310 nan 0.000 0.526 195 D N 0.445 120.861 120.400 0.026 0.000 2.354 195 D HA -0.115 4.527 4.640 0.003 0.000 0.216 195 D C 0.412 176.739 176.300 0.045 0.000 0.970 195 D CA 0.526 54.544 54.000 0.030 0.000 0.905 195 D CB -0.140 40.676 40.800 0.026 0.000 0.903 195 D HN 0.447 nan 8.370 nan 0.000 0.508 196 I N 1.358 121.963 120.570 0.060 0.000 2.359 196 I HA 0.229 4.401 4.170 0.003 0.000 0.294 196 I C -2.223 173.912 176.117 0.030 0.000 0.987 196 I CA -2.575 58.763 61.300 0.062 0.000 1.225 196 I CB 1.804 39.873 38.000 0.115 0.000 1.366 196 I HN -0.324 nan 8.210 nan 0.000 0.466 197 P HA -0.071 nan 4.420 nan 0.000 0.266 197 P C 0.604 177.911 177.300 0.010 0.000 1.193 197 P CA -0.238 62.863 63.100 0.002 0.000 0.770 197 P CB 0.578 32.269 31.700 -0.016 0.000 0.836 198 L N 4.239 125.468 121.223 0.010 0.000 2.043 198 L HA -0.217 4.125 4.340 0.003 0.000 0.212 198 L C 2.128 179.012 176.870 0.023 0.000 1.075 198 L CA 2.067 56.915 54.840 0.014 0.000 0.752 198 L CB -1.031 41.033 42.059 0.009 0.000 0.891 198 L HN 0.318 nan 8.230 nan 0.000 0.432 199 K N -1.111 119.300 120.400 0.018 0.000 2.057 199 K HA -0.199 4.122 4.320 0.003 0.000 0.207 199 K C 2.104 178.739 176.600 0.058 0.000 1.049 199 K CA 1.807 58.111 56.287 0.029 0.000 0.931 199 K CB -0.127 32.376 32.500 0.005 0.000 0.714 199 K HN 0.549 nan 8.250 nan 0.000 0.440 200 Q N -0.295 119.524 119.800 0.032 0.000 2.123 200 Q HA -0.076 4.266 4.340 0.003 0.000 0.199 200 Q C 2.179 178.255 176.000 0.127 0.000 0.966 200 Q CA 1.008 56.846 55.803 0.058 0.000 0.845 200 Q CB 0.056 28.773 28.738 -0.035 0.000 0.907 200 Q HN 0.270 nan 8.270 nan 0.000 0.439 201 R N 0.557 121.102 120.500 0.075 0.000 2.073 201 R HA -0.093 4.249 4.340 0.003 0.000 0.234 201 R C 2.305 178.637 176.300 0.055 0.000 1.134 201 R CA 1.213 57.351 56.100 0.063 0.000 0.952 201 R CB -0.168 30.153 30.300 0.035 0.000 0.850 201 R HN 0.175 nan 8.270 nan 0.000 0.433 202 R N -0.578 119.954 120.500 0.054 0.000 2.091 202 R HA -0.215 4.126 4.340 0.003 0.000 0.238 202 R C 2.012 178.340 176.300 0.047 0.000 1.136 202 R CA 1.808 57.928 56.100 0.033 0.000 0.959 202 R CB -0.399 29.924 30.300 0.037 0.000 0.856 202 R HN 0.364 nan 8.270 nan 0.000 0.437 203 W N 1.370 122.630 121.300 -0.067 0.000 2.358 203 W HA -0.125 4.536 4.660 0.002 0.000 0.303 203 W C 1.649 178.124 176.519 -0.074 0.000 1.208 203 W CA 1.216 58.517 57.345 -0.073 0.000 1.274 203 W CB -0.255 29.168 29.460 -0.061 0.000 1.138 203 W HN -0.030 nan 8.180 nan 0.000 0.515 204 L N 0.237 121.508 121.223 0.080 0.000 2.046 204 L HA -0.122 4.220 4.340 0.003 0.000 0.208 204 L C 2.696 179.463 176.870 -0.173 0.000 1.077 204 L CA 1.521 56.318 54.840 -0.071 0.000 0.747 204 L CB -1.469 40.634 42.059 0.074 0.000 0.896 204 L HN 0.215 nan 8.230 nan 0.000 0.432 205 G N -0.159 108.569 108.800 -0.120 0.000 2.418 205 G HA2 -0.269 3.692 3.960 0.003 0.000 0.217 205 G HA3 -0.269 3.692 3.960 0.003 0.000 0.217 205 G C 1.526 176.303 174.900 -0.205 0.000 1.158 205 G CA 0.453 45.475 45.100 -0.130 0.000 0.771 205 G HN 0.144 nan 8.290 nan 0.000 0.545 206 L N 0.371 121.419 121.223 -0.292 0.000 2.046 206 L HA 0.076 4.417 4.340 0.003 0.000 0.208 206 L C 1.832 178.471 176.870 -0.386 0.000 1.077 206 L CA 0.835 55.449 54.840 -0.376 0.000 0.747 206 L CB -0.760 41.001 42.059 -0.498 0.000 0.896 206 L HN 0.196 nan 8.230 nan 0.000 0.432 210 E N 1.128 121.273 120.200 -0.092 0.000 2.442 210 E HA 0.094 4.446 4.350 0.003 0.000 0.195 210 E C 1.371 177.947 176.600 -0.039 0.000 1.030 210 E CA 0.893 57.260 56.400 -0.055 0.000 0.869 210 E CB 0.385 30.048 29.700 -0.060 0.000 0.857 210 E HN 0.495 nan 8.360 nan 0.000 0.505 211 G N 2.066 110.835 108.800 -0.051 0.000 2.175 211 G HA2 -0.217 3.745 3.960 0.003 0.000 0.182 211 G HA3 -0.217 3.745 3.960 0.003 0.000 0.182 211 G C -0.196 174.685 174.900 -0.032 0.000 1.003 211 G CA 0.035 45.114 45.100 -0.034 0.000 0.666 211 G HN 0.371 nan 8.290 nan 0.000 0.506 212 D N 0.394 120.765 120.400 -0.049 0.000 2.425 212 D HA 0.409 5.050 4.640 0.003 0.000 0.247 212 D C 1.797 178.083 176.300 -0.024 0.000 1.147 212 D CA -0.124 53.853 54.000 -0.038 0.000 0.879 212 D CB 0.290 41.048 40.800 -0.069 0.000 1.179 212 D HN 0.190 nan 8.370 nan 0.000 0.456 213 I N 2.966 123.535 120.570 -0.002 0.000 2.628 213 I HA -0.089 4.083 4.170 0.003 0.000 0.255 213 I C 2.595 178.729 176.117 0.028 0.000 1.119 213 I CA 0.525 61.830 61.300 0.010 0.000 1.448 213 I CB -0.976 37.031 38.000 0.011 0.000 1.133 213 I HN 0.544 nan 8.210 nan 0.000 0.438 214 Y N 1.204 121.527 120.300 0.039 0.000 2.193 214 Y HA -0.267 4.285 4.550 0.003 0.000 0.285 214 Y C 2.840 178.799 175.900 0.097 0.000 1.166 214 Y CA 2.257 60.399 58.100 0.070 0.000 1.181 214 Y CB -1.286 37.222 38.460 0.080 0.000 0.976 214 Y HN 0.216 nan 8.280 nan 0.000 0.520 215 S N -1.075 114.663 115.700 0.064 0.000 2.383 215 S HA -0.211 4.260 4.470 0.003 0.000 0.229 215 S C 2.088 176.741 174.600 0.088 0.000 1.030 215 S CA 1.154 59.394 58.200 0.066 0.000 1.002 215 S CB -0.388 62.785 63.200 -0.045 0.000 0.829 215 S HN 0.766 nan 8.310 nan 0.000 0.467 216 R N 1.074 121.606 120.500 0.054 0.000 2.133 216 R HA -0.134 4.208 4.340 0.003 0.000 0.247 216 R C 2.412 178.761 176.300 0.082 0.000 1.151 216 R CA 1.349 57.482 56.100 0.054 0.000 0.971 216 R CB -0.494 29.826 30.300 0.034 0.000 0.866 216 R HN 0.416 nan 8.270 nan 0.000 0.447 217 A N -0.553 122.330 122.820 0.104 0.000 2.024 217 A HA -0.195 4.126 4.320 0.003 0.000 0.220 217 A C 1.710 179.361 177.584 0.112 0.000 1.164 217 A CA 1.188 53.287 52.037 0.104 0.000 0.643 217 A CB -0.417 18.656 19.000 0.121 0.000 0.806 217 A HN 0.425 nan 8.150 nan 0.000 0.451 218 Y N -1.233 119.097 120.300 0.051 0.000 2.510 218 Y HA 0.327 4.878 4.550 0.002 0.000 0.273 218 Y C 2.350 178.268 175.900 0.029 0.000 1.119 218 Y CA 0.450 58.576 58.100 0.045 0.000 1.286 218 Y CB 0.199 38.691 38.460 0.053 0.000 1.061 218 Y HN 0.295 nan 8.280 nan 0.000 0.542 219 A N -0.312 122.607 122.820 0.166 0.000 2.238 219 A HA 0.353 4.674 4.320 0.003 0.000 0.208 219 A C 1.950 179.564 177.584 0.050 0.000 1.177 219 A CA 0.877 52.974 52.037 0.100 0.000 0.804 219 A CB -1.310 17.730 19.000 0.068 0.000 0.823 219 A HN 0.573 nan 8.150 nan 0.000 0.482 220 G N 0.412 109.235 108.800 0.037 0.000 2.665 220 G HA2 -0.448 3.514 3.960 0.003 0.000 0.326 220 G HA3 -0.448 3.514 3.960 0.003 0.000 0.326 220 G C 0.904 175.822 174.900 0.031 0.000 1.231 220 G CA 0.885 45.997 45.100 0.019 0.000 0.992 220 G HN 0.492 nan 8.290 nan 0.000 0.549 221 E N 1.021 121.238 120.200 0.028 0.000 2.153 221 E HA 0.039 4.391 4.350 0.003 0.000 0.194 221 E C 3.009 179.675 176.600 0.110 0.000 0.988 221 E CA 1.166 57.606 56.400 0.066 0.000 0.811 221 E CB -0.336 29.396 29.700 0.054 0.000 0.746 221 E HN 0.738 nan 8.360 nan 0.000 0.466 222 A N 1.585 124.421 122.820 0.027 0.000 2.009 222 A HA -0.301 4.021 4.320 0.003 0.000 0.222 222 A C 2.307 179.964 177.584 0.122 0.000 1.175 222 A CA 2.183 54.230 52.037 0.015 0.000 0.651 222 A CB -0.827 18.160 19.000 -0.022 0.000 0.815 222 A HN 0.379 nan 8.150 nan 0.000 0.459 223 S N 0.222 115.980 115.700 0.096 0.000 2.474 223 S HA -0.207 4.264 4.470 0.003 0.000 0.235 223 S C 1.776 176.420 174.600 0.073 0.000 0.997 223 S CA 1.118 59.360 58.200 0.070 0.000 0.949 223 S CB -0.543 62.683 63.200 0.043 0.000 0.766 223 S HN 0.868 nan 8.310 nan 0.000 0.517 224 Q N 0.154 120.020 119.800 0.110 0.000 2.451 224 Q HA 0.041 4.383 4.340 0.003 0.000 0.206 224 Q C 1.174 177.124 176.000 -0.083 0.000 0.947 224 Q CA 0.789 56.595 55.803 0.005 0.000 0.937 224 Q CB -0.569 28.143 28.738 -0.043 0.000 1.025 224 Q HN 0.767 nan 8.270 nan 0.000 0.511 225 H N -0.271 118.792 119.070 -0.011 0.000 2.592 225 H HA 0.087 4.645 4.556 0.003 0.000 0.265 225 H C 1.747 177.064 175.328 -0.018 0.000 0.955 225 H CA 0.051 56.091 56.048 -0.013 0.000 1.175 225 H CB 0.742 30.497 29.762 -0.013 0.000 1.433 225 H HN 0.167 nan 8.280 nan 0.000 0.537 226 L N 1.663 122.938 121.223 0.085 0.000 2.027 226 L HA -0.104 4.238 4.340 0.003 0.000 0.206 226 L C 1.393 178.268 176.870 0.009 0.000 1.074 226 L CA 1.737 56.597 54.840 0.034 0.000 0.745 226 L CB -0.361 41.708 42.059 0.017 0.000 0.898 226 L HN -0.048 nan 8.230 nan 0.000 0.433 227 D N 0.121 120.520 120.400 -0.000 0.000 2.123 227 D HA -0.162 4.480 4.640 0.003 0.000 0.196 227 D C 2.239 178.532 176.300 -0.012 0.000 0.992 227 D CA 1.582 55.575 54.000 -0.011 0.000 0.833 227 D CB -0.342 40.448 40.800 -0.017 0.000 0.954 227 D HN 0.499 nan 8.370 nan 0.000 0.455 228 A N 0.936 123.748 122.820 -0.013 0.000 1.883 228 A HA -0.075 4.247 4.320 0.003 0.000 0.217 228 A C 2.306 179.889 177.584 -0.001 0.000 1.186 228 A CA 2.394 54.424 52.037 -0.011 0.000 0.624 228 A CB -0.962 18.028 19.000 -0.017 0.000 0.822 228 A HN 0.238 nan 8.150 nan 0.000 0.444 229 A N -0.302 122.525 122.820 0.011 0.000 1.865 229 A HA -0.109 4.212 4.320 0.003 0.000 0.217 229 A C 2.215 179.791 177.584 -0.014 0.000 1.191 229 A CA 1.658 53.696 52.037 0.002 0.000 0.623 229 A CB -0.713 18.290 19.000 0.005 0.000 0.826 229 A HN 0.479 nan 8.150 nan 0.000 0.444 230 L N -0.905 120.308 121.223 -0.016 0.000 2.046 230 L HA -0.196 4.146 4.340 0.003 0.000 0.208 230 L C 3.107 179.964 176.870 -0.022 0.000 1.077 230 L CA 1.012 55.839 54.840 -0.023 0.000 0.747 230 L CB -0.509 41.538 42.059 -0.021 0.000 0.896 230 L HN 0.462 nan 8.230 nan 0.000 0.432 231 A N -0.169 122.640 122.820 -0.017 0.000 1.933 231 A HA -0.249 4.073 4.320 0.003 0.000 0.218 231 A C 2.397 179.971 177.584 -0.018 0.000 1.175 231 A CA 1.712 53.739 52.037 -0.017 0.000 0.628 231 A CB -0.517 18.474 19.000 -0.015 0.000 0.814 231 A HN 0.308 nan 8.150 nan 0.000 0.444 232 R N -0.624 119.866 120.500 -0.017 0.000 2.070 232 R HA -0.020 4.322 4.340 0.003 0.000 0.233 232 R C 2.087 178.372 176.300 -0.025 0.000 1.137 232 R CA 1.446 57.535 56.100 -0.017 0.000 0.945 232 R CB -0.401 29.891 30.300 -0.013 0.000 0.845 232 R HN 0.533 nan 8.270 nan 0.000 0.430 233 L N 0.156 121.360 121.223 -0.031 0.000 2.079 233 L HA -0.203 4.139 4.340 0.003 0.000 0.210 233 L C 2.449 179.288 176.870 -0.052 0.000 1.081 233 L CA 1.424 56.237 54.840 -0.045 0.000 0.752 233 L CB -0.288 41.741 42.059 -0.051 0.000 0.896 233 L HN 0.245 nan 8.230 nan 0.000 0.433 234 R N -0.341 120.134 120.500 -0.042 0.000 2.280 234 R HA -0.103 4.238 4.340 0.003 0.000 0.207 234 R C 1.692 177.971 176.300 -0.034 0.000 1.043 234 R CA 0.861 56.937 56.100 -0.040 0.000 1.006 234 R CB -0.240 30.043 30.300 -0.028 0.000 0.885 234 R HN 0.503 nan 8.270 nan 0.000 0.467 235 N N -0.054 118.628 118.700 -0.030 0.000 2.354 235 N HA -0.076 4.665 4.740 0.003 0.000 0.179 235 N C 0.109 175.602 175.510 -0.029 0.000 1.021 235 N CA 0.634 53.670 53.050 -0.024 0.000 0.887 235 N CB 0.334 38.810 38.487 -0.018 0.000 0.974 235 N HN 0.108 nan 8.380 nan 0.000 0.437 239 D N 0.065 120.468 120.400 0.006 0.000 2.411 239 D HA 0.161 4.802 4.640 0.003 0.000 0.239 239 D C -1.945 174.393 176.300 0.063 0.000 1.307 239 D CA -1.201 52.834 54.000 0.059 0.000 0.930 239 D CB 2.310 43.182 40.800 0.119 0.000 1.395 239 D HN -0.159 nan 8.370 nan 0.000 0.536 240 P HA -0.225 nan 4.420 nan 0.000 0.215 240 P C 1.280 178.613 177.300 0.055 0.000 1.157 240 P CA 0.949 64.033 63.100 -0.027 0.000 0.874 240 P CB 0.353 32.024 31.700 -0.047 0.000 0.790 241 A N 0.006 122.852 122.820 0.045 0.000 1.969 241 A HA -0.094 4.227 4.320 0.003 0.000 0.218 241 A C 2.350 179.990 177.584 0.093 0.000 1.169 241 A CA 0.981 53.047 52.037 0.050 0.000 0.635 241 A CB -1.426 17.588 19.000 0.023 0.000 0.810 241 A HN 0.126 nan 8.150 nan 0.000 0.445 242 L N -1.157 120.135 121.223 0.116 0.000 2.109 242 L HA -0.107 4.235 4.340 0.003 0.000 0.207 242 L C 2.288 179.249 176.870 0.151 0.000 1.086 242 L CA 1.942 56.851 54.840 0.116 0.000 0.760 242 L CB -0.937 41.181 42.059 0.098 0.000 0.910 242 L HN 0.488 nan 8.230 nan 0.000 0.437 243 H N -0.308 118.803 119.070 0.068 0.000 2.422 243 H HA -0.138 4.420 4.556 0.003 0.000 0.298 243 H C 2.192 177.612 175.328 0.154 0.000 1.098 243 H CA 1.841 57.946 56.048 0.096 0.000 1.315 243 H CB -0.032 29.781 29.762 0.085 0.000 1.382 243 H HN 0.297 nan 8.280 nan 0.000 0.523 244 I N -0.381 120.353 120.570 0.274 0.000 2.202 244 I HA -0.241 3.931 4.170 0.003 0.000 0.242 244 I C 2.604 178.891 176.117 0.284 0.000 1.091 244 I CA 0.928 62.415 61.300 0.312 0.000 1.368 244 I CB -0.326 37.772 38.000 0.163 0.000 1.058 244 I HN 0.295 nan 8.210 nan 0.000 0.410 245 A N 0.353 123.292 122.820 0.198 0.000 1.883 245 A HA -0.282 4.039 4.320 0.003 0.000 0.217 245 A C 2.062 179.756 177.584 0.184 0.000 1.186 245 A CA 2.184 54.332 52.037 0.185 0.000 0.624 245 A CB -0.726 18.340 19.000 0.110 0.000 0.822 245 A HN 0.359 nan 8.150 nan 0.000 0.444 246 D N -0.278 120.197 120.400 0.127 0.000 2.123 246 D HA -0.090 4.551 4.640 0.003 0.000 0.196 246 D C 2.229 178.610 176.300 0.136 0.000 0.992 246 D CA 1.550 55.617 54.000 0.112 0.000 0.833 246 D CB -0.236 40.561 40.800 -0.005 0.000 0.954 246 D HN 0.420 nan 8.370 nan 0.000 0.455 247 A N 0.814 123.689 122.820 0.093 0.000 1.929 247 A HA -0.120 4.202 4.320 0.003 0.000 0.216 247 A C 2.198 179.748 177.584 -0.058 0.000 1.176 247 A CA 0.814 52.839 52.037 -0.021 0.000 0.628 247 A CB -0.278 18.638 19.000 -0.140 0.000 0.816 247 A HN 0.104 nan 8.150 nan 0.000 0.444 248 R N -1.844 118.679 120.500 0.038 0.000 2.083 248 R HA -0.191 4.151 4.340 0.003 0.000 0.237 248 R C 2.186 178.559 176.300 0.122 0.000 1.137 248 R CA 1.912 58.054 56.100 0.071 0.000 0.951 248 R CB -0.610 29.806 30.300 0.193 0.000 0.851 248 R HN 0.735 nan 8.270 nan 0.000 0.434 249 Y N 1.688 122.043 120.300 0.090 0.000 2.145 249 Y HA -0.259 4.293 4.550 0.003 0.000 0.286 249 Y C 2.576 178.495 175.900 0.032 0.000 1.145 249 Y CA 1.696 59.845 58.100 0.081 0.000 1.148 249 Y CB -0.416 38.084 38.460 0.066 0.000 0.981 249 Y HN 0.056 nan 8.280 nan 0.000 0.507 250 Q N -0.243 119.501 119.800 -0.093 0.000 2.062 250 Q HA -0.336 4.005 4.340 0.003 0.000 0.209 250 Q C 2.564 178.433 176.000 -0.218 0.000 0.996 250 Q CA 2.620 58.308 55.803 -0.191 0.000 0.859 250 Q CB -0.866 27.848 28.738 -0.040 0.000 0.920 250 Q HN 0.703 nan 8.270 nan 0.000 0.415 251 C N 0.172 119.388 119.300 -0.140 0.000 2.432 251 C HA -0.121 4.340 4.460 0.003 0.000 0.277 251 C C 2.604 177.521 174.990 -0.122 0.000 1.249 251 C CA 0.489 59.436 59.018 -0.119 0.000 1.725 251 C CB -1.158 26.520 27.740 -0.103 0.000 2.028 251 C HN 0.618 nan 8.230 nan 0.000 0.477 252 I N 1.792 122.289 120.570 -0.122 0.000 2.252 252 I HA -0.086 4.086 4.170 0.003 0.000 0.245 252 I C 2.942 178.969 176.117 -0.150 0.000 1.102 252 I CA 1.907 63.154 61.300 -0.090 0.000 1.385 252 I CB -1.786 36.214 38.000 0.001 0.000 1.064 252 I HN 0.452 nan 8.210 nan 0.000 0.414 253 A N 0.793 123.422 122.820 -0.318 0.000 2.015 253 A HA 0.029 4.350 4.320 0.003 0.000 0.219 253 A C 2.528 179.996 177.584 -0.194 0.000 1.163 253 A CA 1.491 53.336 52.037 -0.321 0.000 0.646 253 A CB -0.504 18.110 19.000 -0.642 0.000 0.806 253 A HN 0.407 nan 8.150 nan 0.000 0.448 254 A N -0.060 122.653 122.820 -0.178 0.000 1.968 254 A HA 0.020 4.341 4.320 0.003 0.000 0.217 254 A C 2.048 179.584 177.584 -0.080 0.000 1.169 254 A CA 1.268 53.237 52.037 -0.113 0.000 0.638 254 A CB -0.489 18.449 19.000 -0.102 0.000 0.812 254 A HN 0.474 nan 8.150 nan 0.000 0.446 255 I N -0.715 119.809 120.570 -0.077 0.000 2.142 255 I HA -0.316 3.856 4.170 0.003 0.000 0.240 255 I C 2.449 178.543 176.117 -0.039 0.000 1.078 255 I CA 1.214 62.484 61.300 -0.049 0.000 1.343 255 I CB -0.416 37.560 38.000 -0.040 0.000 1.046 255 I HN 0.358 nan 8.210 nan 0.000 0.405 256 C N 0.556 119.830 119.300 -0.043 0.000 2.440 256 C HA -0.142 4.320 4.460 0.003 0.000 0.278 256 C C 2.408 177.384 174.990 -0.023 0.000 1.295 256 C CA 0.577 59.580 59.018 -0.025 0.000 1.738 256 C CB -1.067 26.662 27.740 -0.018 0.000 1.987 256 C HN 0.519 nan 8.230 nan 0.000 0.492 257 D N 0.671 121.049 120.400 -0.036 0.000 2.149 257 D HA -0.112 4.530 4.640 0.003 0.000 0.198 257 D C 2.116 178.403 176.300 -0.021 0.000 0.990 257 D CA 1.167 55.151 54.000 -0.027 0.000 0.839 257 D CB -0.340 40.438 40.800 -0.036 0.000 0.948 257 D HN 0.307 nan 8.370 nan 0.000 0.460 258 V N 0.037 119.937 119.914 -0.024 0.000 2.535 258 V HA -0.090 4.031 4.120 0.003 0.000 0.246 258 V C 2.405 178.492 176.094 -0.012 0.000 1.045 258 V CA 0.698 62.987 62.300 -0.018 0.000 1.058 258 V CB 0.139 31.950 31.823 -0.020 0.000 0.689 258 V HN 0.046 nan 8.190 nan 0.000 0.461 259 V N 0.172 120.079 119.914 -0.012 0.000 2.599 259 V HA 0.015 4.137 4.120 0.003 0.000 0.245 259 V C 1.402 177.495 176.094 -0.002 0.000 1.046 259 V CA 1.198 63.494 62.300 -0.006 0.000 1.065 259 V CB 0.261 32.080 31.823 -0.006 0.000 0.703 259 V HN 0.679 nan 8.190 nan 0.000 0.464 260 S N 0.000 115.699 115.700 -0.002 0.000 2.498 260 S HA 0.000 4.472 4.470 0.003 0.000 0.327 260 S CA 0.000 58.202 58.200 0.003 0.000 1.107 260 S CB 0.000 63.204 63.200 0.006 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517