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 1g8y_1_J DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.422 177.584 -0.271 0.000 1.274 2 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 2 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 3 T N -0.666 113.645 114.554 -0.405 0.000 2.916 3 T HA 0.938 5.288 4.350 0.000 0.000 0.292 3 T C -0.727 173.540 174.700 -0.723 0.000 1.064 3 T CA -0.684 61.151 62.100 -0.442 0.000 1.011 3 T CB 1.649 70.410 68.868 -0.179 0.000 1.152 3 T HN 0.841 nan 8.240 nan 0.000 0.510 4 H N -0.135 118.931 119.070 -0.006 0.000 2.961 4 H HA 0.473 5.029 4.556 0.000 0.000 0.371 4 H C -0.710 174.609 175.328 -0.015 0.000 1.190 4 H CA -0.863 55.178 56.048 -0.013 0.000 1.138 4 H CB 1.986 31.739 29.762 -0.015 0.000 1.816 4 H HN 0.584 nan 8.280 nan 0.000 0.551 5 K N 1.536 121.994 120.400 0.097 0.000 2.126 5 K HA 0.333 4.654 4.320 0.000 0.000 0.257 5 K C -2.185 174.440 176.600 0.040 0.000 1.007 5 K CA -1.492 54.822 56.287 0.044 0.000 0.928 5 K CB 0.141 32.653 32.500 0.020 0.000 1.013 5 K HN 0.274 nan 8.250 nan 0.000 0.473 6 P HA 0.007 nan 4.420 nan 0.000 0.267 6 P C -0.534 176.753 177.300 -0.022 0.000 1.200 6 P CA -0.161 62.938 63.100 -0.003 0.000 0.772 6 P CB 0.351 32.046 31.700 -0.008 0.000 0.855 7 I N 2.837 123.382 120.570 -0.042 0.000 2.588 7 I HA -0.011 4.159 4.170 0.000 0.000 0.283 7 I C 0.965 177.033 176.117 -0.081 0.000 1.119 7 I CA 0.046 61.306 61.300 -0.068 0.000 1.419 7 I CB -0.325 37.620 38.000 -0.093 0.000 1.394 7 I HN 0.382 nan 8.210 nan 0.000 0.562 8 N N 7.342 125.991 118.700 -0.084 0.000 2.555 8 N HA 0.071 4.811 4.740 0.000 0.000 0.244 8 N C 0.987 176.406 175.510 -0.152 0.000 1.114 8 N CA -0.340 52.657 53.050 -0.089 0.000 0.963 8 N CB 0.533 38.983 38.487 -0.061 0.000 1.276 8 N HN 0.328 nan 8.380 nan 0.000 0.510 9 I N 2.614 123.061 120.570 -0.205 0.000 2.163 9 I HA -0.278 3.892 4.170 0.000 0.000 0.243 9 I C 2.073 177.908 176.117 -0.469 0.000 1.085 9 I CA 0.724 61.777 61.300 -0.412 0.000 1.347 9 I CB -0.866 36.893 38.000 -0.401 0.000 1.044 9 I HN 0.430 nan 8.210 nan 0.000 0.408 10 L N 0.902 122.017 121.223 -0.181 0.000 2.012 10 L HA -0.236 4.104 4.340 0.000 0.000 0.210 10 L C 2.690 179.574 176.870 0.023 0.000 1.073 10 L CA 2.007 56.849 54.840 0.004 0.000 0.748 10 L CB -0.739 41.344 42.059 0.040 0.000 0.891 10 L HN 0.345 nan 8.230 nan 0.000 0.431 11 E N -0.846 119.337 120.200 -0.029 0.000 2.051 11 E HA -0.262 4.088 4.350 0.000 0.000 0.192 11 E C 2.107 178.703 176.600 -0.007 0.000 0.991 11 E CA 1.249 57.644 56.400 -0.009 0.000 0.799 11 E CB -0.203 29.480 29.700 -0.027 0.000 0.748 11 E HN 0.512 nan 8.360 nan 0.000 0.449 12 A N 0.507 123.280 122.820 -0.079 0.000 1.940 12 A HA -0.168 4.152 4.320 0.000 0.000 0.219 12 A C 2.055 179.682 177.584 0.071 0.000 1.176 12 A CA 1.387 53.384 52.037 -0.066 0.000 0.631 12 A CB -0.995 17.900 19.000 -0.176 0.000 0.814 12 A HN 0.465 nan 8.150 nan 0.000 0.446 13 F N -0.369 119.579 119.950 -0.004 0.000 2.113 13 F HA -0.123 4.405 4.527 0.000 0.000 0.297 13 F C 2.900 178.700 175.800 -0.000 0.000 1.103 13 F CA 0.506 58.505 58.000 -0.001 0.000 1.248 13 F CB -0.130 38.871 39.000 0.000 0.000 0.999 13 F HN 0.321 nan 8.300 nan 0.000 0.475 14 A N -0.034 122.917 122.820 0.218 0.000 1.930 14 A HA 0.244 4.565 4.320 0.000 0.000 0.217 14 A C 1.076 178.704 177.584 0.072 0.000 1.175 14 A CA 1.215 53.320 52.037 0.113 0.000 0.627 14 A CB -0.703 18.349 19.000 0.086 0.000 0.815 14 A HN 0.210 nan 8.150 nan 0.000 0.443 15 A N -1.187 121.671 122.820 0.064 0.000 2.374 15 A HA 0.714 5.034 4.320 0.000 0.000 0.317 15 A C 0.111 177.718 177.584 0.038 0.000 1.094 15 A CA -0.067 51.994 52.037 0.040 0.000 0.765 15 A CB 0.843 19.857 19.000 0.024 0.000 1.268 15 A HN 1.222 nan 8.150 nan 0.000 0.438 16 A N 2.623 125.461 122.820 0.029 0.000 2.450 16 A HA 0.608 4.929 4.320 0.000 0.000 0.255 16 A C -2.207 175.384 177.584 0.011 0.000 1.096 16 A CA -0.902 51.150 52.037 0.025 0.000 0.778 16 A CB -0.768 18.245 19.000 0.022 0.000 1.031 16 A HN 0.597 nan 8.150 nan 0.000 0.494 17 P HA 0.448 nan 4.420 nan 0.000 0.276 17 P C -2.459 174.830 177.300 -0.018 0.000 1.244 17 P CA -1.145 61.946 63.100 -0.015 0.000 0.801 17 P CB -0.345 31.337 31.700 -0.031 0.000 1.006 18 P HA 0.146 nan 4.420 nan 0.000 0.269 18 P C -2.276 175.002 177.300 -0.036 0.000 1.211 18 P CA -0.556 62.528 63.100 -0.027 0.000 0.781 18 P CB -1.160 30.518 31.700 -0.037 0.000 0.877 19 P HA 0.055 nan 4.420 nan 0.000 0.269 19 P C -0.451 176.802 177.300 -0.079 0.000 1.209 19 P CA -0.267 62.822 63.100 -0.020 0.000 0.776 19 P CB 0.232 31.941 31.700 0.015 0.000 0.876 20 L N 2.626 123.774 121.223 -0.125 0.000 2.514 20 L HA 0.031 4.371 4.340 0.000 0.000 0.280 20 L C 0.644 177.290 176.870 -0.374 0.000 1.223 20 L CA 0.618 55.259 54.840 -0.331 0.000 0.864 20 L CB -0.714 41.023 42.059 -0.537 0.000 1.118 20 L HN 0.409 nan 8.230 nan 0.000 0.494 21 D N 2.741 122.900 120.400 -0.401 0.000 2.412 21 D HA 0.174 4.815 4.640 0.000 0.000 0.224 21 D C -1.086 174.993 176.300 -0.368 0.000 1.093 21 D CA -0.205 53.634 54.000 -0.269 0.000 0.850 21 D CB 0.047 40.746 40.800 -0.169 0.000 1.046 21 D HN 0.216 nan 8.370 nan 0.000 0.507 22 Y N 2.808 123.072 120.300 -0.061 0.000 2.341 22 Y HA 0.193 4.743 4.550 0.000 0.000 0.340 22 Y C 1.288 177.122 175.900 -0.111 0.000 0.997 22 Y CA -0.628 57.423 58.100 -0.083 0.000 1.149 22 Y CB 1.927 40.357 38.460 -0.050 0.000 1.171 22 Y HN 0.248 nan 8.280 nan 0.000 0.494 23 V N 5.042 124.932 119.914 -0.039 0.000 2.535 23 V HA 0.103 4.223 4.120 0.000 0.000 0.246 23 V C 0.187 176.205 176.094 -0.127 0.000 1.045 23 V CA 1.295 63.535 62.300 -0.100 0.000 1.058 23 V CB -0.063 31.664 31.823 -0.159 0.000 0.689 23 V HN 0.644 nan 8.190 nan 0.000 0.461 24 L N -0.578 120.529 121.223 -0.193 0.000 2.359 24 L HA 0.503 4.843 4.340 0.000 0.000 0.256 24 L C -2.625 174.158 176.870 -0.145 0.000 1.026 24 L CA -2.175 52.533 54.840 -0.220 0.000 0.828 24 L CB 2.158 43.952 42.059 -0.442 0.000 1.406 24 L HN -0.115 nan 8.230 nan 0.000 0.413 25 P HA 0.048 nan 4.420 nan 0.000 0.258 25 P C -0.456 176.872 177.300 0.047 0.000 1.187 25 P CA 0.758 63.764 63.100 -0.157 0.000 0.767 25 P CB 0.044 31.410 31.700 -0.557 0.000 0.770 26 N N -0.161 118.509 118.700 -0.050 0.000 2.909 26 N HA -0.219 4.521 4.740 0.000 0.000 0.242 26 N C -0.086 175.667 175.510 0.405 0.000 0.975 26 N CA 0.700 53.864 53.050 0.189 0.000 0.921 26 N CB -1.314 37.344 38.487 0.286 0.000 1.112 26 N HN 0.438 nan 8.380 nan 0.000 0.581 27 M N 1.619 121.258 119.600 0.065 0.000 2.101 27 M HA 0.337 4.817 4.480 0.000 0.000 0.340 27 M C -0.644 175.641 176.300 -0.025 0.000 1.057 27 M CA -0.737 54.383 55.300 -0.300 0.000 0.984 27 M CB 0.972 32.811 32.600 -1.268 0.000 1.560 27 M HN -0.146 nan 8.290 nan 0.000 0.435 28 V N 4.784 124.700 119.914 0.003 0.000 2.572 28 V HA 0.244 4.365 4.120 0.000 0.000 0.291 28 V C 0.720 176.710 176.094 -0.172 0.000 1.039 28 V CA -0.522 61.666 62.300 -0.187 0.000 1.055 28 V CB 0.748 32.433 31.823 -0.229 0.000 0.969 28 V HN 0.954 nan 8.190 nan 0.000 0.482 29 A N 4.144 126.848 122.820 -0.194 0.000 2.540 29 A HA 0.495 4.815 4.320 0.000 0.000 0.239 29 A C 1.452 178.968 177.584 -0.113 0.000 1.061 29 A CA 0.611 52.562 52.037 -0.144 0.000 0.758 29 A CB -0.403 18.519 19.000 -0.130 0.000 0.991 29 A HN 2.201 nan 8.150 nan 0.000 0.502 30 G N 1.251 110.002 108.800 -0.083 0.000 2.159 30 G HA2 -0.060 3.901 3.960 0.000 0.000 0.227 30 G HA3 -0.060 3.901 3.960 0.000 0.000 0.227 30 G C 0.385 175.269 174.900 -0.026 0.000 0.986 30 G CA 0.933 46.004 45.100 -0.048 0.000 0.651 30 G HN 2.197 nan 8.290 nan 0.000 0.523 31 T N -2.792 111.740 114.554 -0.036 0.000 2.883 31 T HA 0.785 5.136 4.350 0.000 0.000 0.284 31 T C -0.268 174.437 174.700 0.009 0.000 1.041 31 T CA -0.391 61.710 62.100 0.003 0.000 1.007 31 T CB 2.737 71.618 68.868 0.022 0.000 1.220 31 T HN 0.817 nan 8.240 nan 0.000 0.552 32 V N 0.571 120.522 119.914 0.062 0.000 2.483 32 V HA 0.798 4.918 4.120 0.000 0.000 0.295 32 V C 0.741 176.905 176.094 0.118 0.000 1.035 32 V CA -0.173 62.186 62.300 0.099 0.000 0.896 32 V CB 1.109 33.030 31.823 0.164 0.000 0.986 32 V HN 1.317 nan 8.190 nan 0.000 0.447 33 G N 2.297 111.142 108.800 0.074 0.000 2.680 33 G HA2 0.846 4.806 3.960 0.000 0.000 0.290 33 G HA3 0.846 4.806 3.960 0.000 0.000 0.290 33 G C -1.302 173.496 174.900 -0.170 0.000 1.355 33 G CA -0.265 44.931 45.100 0.160 0.000 0.903 33 G HN 1.080 nan 8.290 nan 0.000 0.474 34 A N -0.548 122.193 122.820 -0.132 0.000 2.454 34 A HA 0.772 5.092 4.320 0.000 0.000 0.302 34 A C -1.672 175.821 177.584 -0.152 0.000 1.079 34 A CA -0.627 51.057 52.037 -0.589 0.000 0.731 34 A CB 2.052 20.551 19.000 -0.835 0.000 1.299 34 A HN 1.455 nan 8.150 nan 0.000 0.413 35 L N 2.524 123.687 121.223 -0.099 0.000 2.342 35 L HA 0.699 5.039 4.340 0.000 0.000 0.276 35 L C -1.143 175.769 176.870 0.070 0.000 0.997 35 L CA -0.350 54.515 54.840 0.042 0.000 0.838 35 L CB 1.244 43.376 42.059 0.121 0.000 1.224 35 L HN 0.445 nan 8.230 nan 0.000 0.416 36 V N 3.856 123.821 119.914 0.086 0.000 2.769 36 V HA 0.962 5.082 4.120 0.000 0.000 0.312 36 V C -0.129 176.049 176.094 0.139 0.000 1.058 36 V CA -0.053 62.325 62.300 0.130 0.000 0.952 36 V CB 1.814 33.721 31.823 0.140 0.000 1.019 36 V HN 0.976 nan 8.190 nan 0.000 0.445 37 S N 3.620 119.388 115.700 0.112 0.000 2.614 37 S HA 0.456 4.926 4.470 0.000 0.000 0.280 37 S C -3.461 171.195 174.600 0.094 0.000 1.111 37 S CA -1.001 57.270 58.200 0.119 0.000 0.847 37 S CB 1.857 65.145 63.200 0.148 0.000 1.079 37 S HN 0.416 nan 8.310 nan 0.000 0.452 38 P HA 0.255 nan 4.420 nan 0.000 0.267 38 P C 1.480 178.804 177.300 0.039 0.000 1.209 38 P CA 1.071 64.195 63.100 0.040 0.000 0.763 38 P CB 0.262 31.983 31.700 0.033 0.000 0.816 39 G N 4.334 113.124 108.800 -0.017 0.000 3.645 39 G HA2 -0.300 3.661 3.960 0.000 0.000 0.296 39 G HA3 -0.300 3.661 3.960 0.000 0.000 0.296 39 G C 0.719 175.595 174.900 -0.039 0.000 1.048 39 G CA 0.903 45.922 45.100 -0.136 0.000 0.970 39 G HN 0.770 nan 8.290 nan 0.000 1.298 40 G N -1.356 107.428 108.800 -0.027 0.000 2.329 40 G HA2 0.687 4.647 3.960 0.000 0.000 0.309 40 G HA3 0.687 4.647 3.960 0.000 0.000 0.309 40 G C 0.157 175.078 174.900 0.036 0.000 1.110 40 G CA 0.651 45.755 45.100 0.008 0.000 0.923 40 G HN 1.547 nan 8.290 nan 0.000 0.430 41 A N 1.477 124.333 122.820 0.060 0.000 2.654 41 A HA 0.540 4.860 4.320 0.000 0.000 0.203 41 A C 1.254 178.886 177.584 0.079 0.000 1.306 41 A CA 0.757 52.840 52.037 0.076 0.000 1.041 41 A CB -0.303 18.757 19.000 0.099 0.000 1.217 41 A HN 2.342 nan 8.150 nan 0.000 0.510 42 G N 0.472 109.313 108.800 0.068 0.000 2.140 42 G HA2 -0.240 3.721 3.960 0.000 0.000 0.211 42 G HA3 -0.240 3.721 3.960 0.000 0.000 0.211 42 G C 0.748 175.678 174.900 0.051 0.000 1.013 42 G CA 0.747 45.879 45.100 0.052 0.000 0.705 42 G HN 0.442 nan 8.290 nan 0.000 0.508 43 K N 0.232 120.683 120.400 0.084 0.000 2.009 43 K HA -0.084 4.236 4.320 0.000 0.000 0.210 43 K C 2.707 179.342 176.600 0.058 0.000 1.049 43 K CA 1.771 58.109 56.287 0.084 0.000 0.929 43 K CB -0.279 32.297 32.500 0.126 0.000 0.714 43 K HN 0.370 nan 8.250 nan 0.000 0.440 44 S N 1.047 116.802 115.700 0.092 0.000 2.387 44 S HA -0.216 4.254 4.470 0.000 0.000 0.230 44 S C 1.803 176.407 174.600 0.007 0.000 1.035 44 S CA 1.692 59.957 58.200 0.108 0.000 1.014 44 S CB -0.194 63.101 63.200 0.159 0.000 0.836 44 S HN 0.266 nan 8.310 nan 0.000 0.466 45 M N 1.188 120.777 119.600 -0.019 0.000 2.236 45 M HA 0.139 4.620 4.480 0.000 0.000 0.266 45 M C 1.776 177.981 176.300 -0.158 0.000 1.070 45 M CA 1.066 56.317 55.300 -0.083 0.000 1.137 45 M CB -0.569 31.991 32.600 -0.068 0.000 1.378 45 M HN 0.275 nan 8.290 nan 0.000 0.426 46 L N 0.573 121.709 121.223 -0.145 0.000 2.017 46 L HA -0.003 4.338 4.340 0.000 0.000 0.208 46 L C 2.319 179.054 176.870 -0.226 0.000 1.073 46 L CA 2.317 57.024 54.840 -0.222 0.000 0.745 46 L CB -1.316 40.634 42.059 -0.181 0.000 0.894 46 L HN 0.335 nan 8.230 nan 0.000 0.432 47 A N -0.592 122.128 122.820 -0.166 0.000 1.883 47 A HA -0.215 4.105 4.320 0.000 0.000 0.217 47 A C 2.247 179.623 177.584 -0.347 0.000 1.186 47 A CA 1.939 53.859 52.037 -0.195 0.000 0.624 47 A CB -1.128 17.811 19.000 -0.101 0.000 0.822 47 A HN 0.495 nan 8.150 nan 0.000 0.444 48 L N 0.056 121.027 121.223 -0.420 0.000 2.013 48 L HA -0.247 4.093 4.340 0.000 0.000 0.212 48 L C 2.471 179.160 176.870 -0.302 0.000 1.073 48 L CA 2.485 57.046 54.840 -0.466 0.000 0.753 48 L CB -0.877 40.992 42.059 -0.317 0.000 0.890 48 L HN 0.542 nan 8.230 nan 0.000 0.432 49 Q N -1.441 118.201 119.800 -0.263 0.000 2.119 49 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 49 Q C 2.141 178.008 176.000 -0.222 0.000 0.972 49 Q CA 1.113 56.771 55.803 -0.243 0.000 0.847 49 Q CB -0.198 28.365 28.738 -0.293 0.000 0.903 49 Q HN 0.361 nan 8.270 nan 0.000 0.433 50 L N 0.555 121.639 121.223 -0.232 0.000 2.027 50 L HA -0.118 4.223 4.340 0.000 0.000 0.206 50 L C 2.318 179.094 176.870 -0.157 0.000 1.074 50 L CA 1.933 56.661 54.840 -0.187 0.000 0.745 50 L CB -1.369 40.584 42.059 -0.177 0.000 0.898 50 L HN 0.147 nan 8.230 nan 0.000 0.433 51 A N -0.839 121.870 122.820 -0.185 0.000 1.908 51 A HA -0.165 4.155 4.320 0.000 0.000 0.218 51 A C 2.443 179.955 177.584 -0.120 0.000 1.181 51 A CA 1.904 53.848 52.037 -0.156 0.000 0.627 51 A CB -0.810 18.053 19.000 -0.228 0.000 0.818 51 A HN 0.421 nan 8.150 nan 0.000 0.445 52 A N -1.008 121.730 122.820 -0.136 0.000 1.929 52 A HA -0.157 4.164 4.320 0.000 0.000 0.216 52 A C 2.187 179.722 177.584 -0.082 0.000 1.176 52 A CA 1.641 53.619 52.037 -0.098 0.000 0.628 52 A CB -0.504 18.433 19.000 -0.105 0.000 0.816 52 A HN 0.671 nan 8.150 nan 0.000 0.444 53 Q N -0.247 119.496 119.800 -0.097 0.000 2.050 53 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 53 Q C 1.889 177.853 176.000 -0.060 0.000 0.980 53 Q CA 1.714 57.471 55.803 -0.077 0.000 0.840 53 Q CB -0.222 28.464 28.738 -0.087 0.000 0.898 53 Q HN 0.692 nan 8.270 nan 0.000 0.424 54 I N 0.720 121.250 120.570 -0.066 0.000 2.493 54 I HA -0.184 3.986 4.170 0.000 0.000 0.254 54 I C 2.221 178.313 176.117 -0.042 0.000 1.160 54 I CA 0.736 62.004 61.300 -0.054 0.000 1.445 54 I CB -0.277 37.684 38.000 -0.065 0.000 1.086 54 I HN 0.232 nan 8.210 nan 0.000 0.433 55 A N 0.251 123.045 122.820 -0.043 0.000 2.168 55 A HA 0.148 4.469 4.320 0.000 0.000 0.215 55 A C 1.886 179.455 177.584 -0.025 0.000 1.152 55 A CA 1.330 53.349 52.037 -0.030 0.000 0.716 55 A CB -0.451 18.533 19.000 -0.027 0.000 0.794 55 A HN 0.559 nan 8.150 nan 0.000 0.465 56 G N -2.991 105.792 108.800 -0.028 0.000 2.370 56 G HA2 0.127 4.087 3.960 0.000 0.000 0.174 56 G HA3 0.127 4.087 3.960 0.000 0.000 0.174 56 G C 0.618 175.503 174.900 -0.024 0.000 1.002 56 G CA 0.075 45.162 45.100 -0.022 0.000 0.730 56 G HN 1.147 nan 8.290 nan 0.000 0.497 57 G N 0.152 108.932 108.800 -0.033 0.000 2.588 57 G HA2 0.631 4.591 3.960 0.000 0.000 0.281 57 G HA3 0.631 4.591 3.960 0.000 0.000 0.281 57 G C -2.213 172.665 174.900 -0.038 0.000 1.236 57 G CA -0.889 44.189 45.100 -0.037 0.000 0.969 57 G HN 0.170 nan 8.290 nan 0.000 0.504 58 P HA 0.154 nan 4.420 nan 0.000 0.271 58 P C -0.643 176.627 177.300 -0.050 0.000 1.218 58 P CA -0.310 62.769 63.100 -0.035 0.000 0.780 58 P CB 0.895 32.577 31.700 -0.030 0.000 0.901 59 D N 2.345 122.725 120.400 -0.034 0.000 2.713 59 D HA 0.050 4.690 4.640 0.000 0.000 0.229 59 D C 1.029 177.301 176.300 -0.046 0.000 1.136 59 D CA 0.121 54.100 54.000 -0.035 0.000 1.010 59 D CB -0.750 40.049 40.800 -0.001 0.000 1.084 59 D HN 0.213 nan 8.370 nan 0.000 0.495 60 L N 1.053 122.218 121.223 -0.096 0.000 2.079 60 L HA -0.178 4.162 4.340 0.000 0.000 0.210 60 L C 2.076 178.857 176.870 -0.148 0.000 1.081 60 L CA 0.851 55.611 54.840 -0.132 0.000 0.752 60 L CB -0.242 41.687 42.059 -0.216 0.000 0.896 60 L HN 0.410 nan 8.230 nan 0.000 0.433 61 L N -0.778 120.335 121.223 -0.183 0.000 2.465 61 L HA -0.074 4.266 4.340 0.000 0.000 0.224 61 L C 0.803 177.757 176.870 0.139 0.000 1.145 61 L CA 0.332 55.057 54.840 -0.192 0.000 0.834 61 L CB -0.425 41.446 42.059 -0.313 0.000 0.944 61 L HN 0.270 nan 8.230 nan 0.000 0.451 62 E N -0.243 120.011 120.200 0.090 0.000 2.586 62 E HA -0.204 4.147 4.350 0.000 0.000 0.259 62 E C 0.190 176.913 176.600 0.205 0.000 1.107 62 E CA 0.408 56.888 56.400 0.134 0.000 0.754 62 E CB -1.373 28.408 29.700 0.136 0.000 1.335 62 E HN 0.476 nan 8.360 nan 0.000 0.411 63 V N -3.031 117.028 119.914 0.241 0.000 3.441 63 V HA 0.662 4.782 4.120 0.000 0.000 0.300 63 V C 1.427 177.669 176.094 0.247 0.000 1.062 63 V CA -0.087 62.442 62.300 0.380 0.000 1.064 63 V CB 1.029 33.062 31.823 0.350 0.000 1.197 63 V HN 0.131 nan 8.190 nan 0.000 0.451 64 G N -0.249 108.712 108.800 0.268 0.000 2.647 64 G HA2 0.303 4.264 3.960 0.000 0.000 0.271 64 G HA3 0.303 4.264 3.960 0.000 0.000 0.271 64 G C -0.276 174.677 174.900 0.087 0.000 1.300 64 G CA -0.141 45.050 45.100 0.151 0.000 0.997 64 G HN 0.988 nan 8.290 nan 0.000 0.533 65 E N -1.536 118.701 120.200 0.061 0.000 2.343 65 E HA 0.534 4.885 4.350 0.000 0.000 0.269 65 E C -0.246 176.372 176.600 0.030 0.000 1.047 65 E CA -0.160 56.262 56.400 0.037 0.000 0.874 65 E CB 0.882 30.601 29.700 0.031 0.000 1.033 65 E HN 0.292 nan 8.360 nan 0.000 0.409 66 L N 4.087 125.319 121.223 0.014 0.000 2.371 66 L HA 0.537 4.877 4.340 0.000 0.000 0.262 66 L C -2.125 174.746 176.870 0.002 0.000 1.006 66 L CA -2.317 52.528 54.840 0.009 0.000 0.818 66 L CB 1.953 44.006 42.059 -0.010 0.000 1.354 66 L HN 0.517 nan 8.230 nan 0.000 0.415 67 P HA 0.138 nan 4.420 nan 0.000 0.269 67 P C -0.615 176.675 177.300 -0.016 0.000 1.209 67 P CA -0.252 62.846 63.100 -0.003 0.000 0.776 67 P CB 0.662 32.361 31.700 -0.002 0.000 0.876 68 T N -0.798 113.747 114.554 -0.016 0.000 2.952 68 T HA 0.821 5.171 4.350 0.000 0.000 0.286 68 T C -0.011 174.676 174.700 -0.022 0.000 1.024 68 T CA -0.484 61.604 62.100 -0.021 0.000 1.029 68 T CB 1.531 70.388 68.868 -0.017 0.000 1.094 68 T HN 0.605 nan 8.240 nan 0.000 0.515 69 G N 0.879 109.665 108.800 -0.024 0.000 2.368 69 G HA2 0.531 4.491 3.960 0.000 0.000 0.293 69 G HA3 0.531 4.491 3.960 0.000 0.000 0.293 69 G C -3.509 171.379 174.900 -0.020 0.000 1.467 69 G CA -1.111 43.976 45.100 -0.022 0.000 0.804 69 G HN 0.685 nan 8.290 nan 0.000 0.535 70 P HA 0.377 nan 4.420 nan 0.000 0.265 70 P C -0.396 176.899 177.300 -0.008 0.000 1.193 70 P CA -0.135 62.960 63.100 -0.009 0.000 0.765 70 P CB 1.200 32.896 31.700 -0.006 0.000 0.823 71 V N 4.925 124.839 119.914 0.000 0.000 2.735 71 V HA 0.490 4.611 4.120 0.000 0.000 0.310 71 V C -0.075 176.041 176.094 0.037 0.000 1.061 71 V CA -0.692 61.612 62.300 0.007 0.000 0.913 71 V CB 2.266 34.084 31.823 -0.007 0.000 1.005 71 V HN 0.466 nan 8.190 nan 0.000 0.428 72 I N 3.986 124.588 120.570 0.054 0.000 2.436 72 I HA 0.549 4.719 4.170 0.000 0.000 0.289 72 I C -1.854 174.354 176.117 0.152 0.000 1.010 72 I CA -0.727 60.625 61.300 0.086 0.000 1.098 72 I CB 1.524 39.559 38.000 0.058 0.000 1.266 72 I HN 0.756 nan 8.210 nan 0.000 0.434 73 Y N 7.983 128.296 120.300 0.022 0.000 2.335 73 Y HA 0.570 5.120 4.550 0.001 0.000 0.338 73 Y C -1.420 174.517 175.900 0.062 0.000 0.977 73 Y CA -1.246 56.871 58.100 0.029 0.000 1.114 73 Y CB 1.340 39.814 38.460 0.023 0.000 1.182 73 Y HN 0.449 nan 8.280 nan 0.000 0.463 74 L N 9.764 130.851 121.223 -0.227 0.000 2.435 74 L HA 0.382 4.722 4.340 0.000 0.000 0.253 74 L C -2.494 174.200 176.870 -0.293 0.000 1.087 74 L CA -1.834 52.902 54.840 -0.174 0.000 0.950 74 L CB 0.981 43.108 42.059 0.113 0.000 1.304 74 L HN 0.495 nan 8.230 nan 0.000 0.453 75 P HA 0.153 nan 4.420 nan 0.000 0.287 75 P C 0.125 177.331 177.300 -0.156 0.000 1.307 75 P CA -0.196 62.662 63.100 -0.402 0.000 0.777 75 P CB 2.022 33.444 31.700 -0.463 0.000 0.883 76 A N 3.344 126.114 122.820 -0.082 0.000 2.430 76 A HA 0.167 4.487 4.320 0.000 0.000 0.243 76 A C 1.161 178.680 177.584 -0.109 0.000 1.254 76 A CA 0.144 52.087 52.037 -0.157 0.000 0.914 76 A CB -0.083 18.694 19.000 -0.372 0.000 0.998 76 A HN 0.511 nan 8.150 nan 0.000 0.515 77 E N 0.172 120.346 120.200 -0.043 0.000 2.676 77 E HA 0.102 4.452 4.350 0.000 0.000 0.222 77 E C -1.141 175.461 176.600 0.004 0.000 0.968 77 E CA -0.179 56.218 56.400 -0.006 0.000 1.090 77 E CB 0.693 30.428 29.700 0.058 0.000 1.066 77 E HN 0.344 nan 8.360 nan 0.000 0.496 78 D N 1.906 122.299 120.400 -0.011 0.000 2.498 78 D HA 0.230 4.870 4.640 0.000 0.000 0.247 78 D C -2.447 173.832 176.300 -0.034 0.000 1.070 78 D CA -1.773 52.223 54.000 -0.006 0.000 0.842 78 D CB 1.914 42.726 40.800 0.021 0.000 1.361 78 D HN -0.111 nan 8.370 nan 0.000 0.484 79 P HA 0.166 nan 4.420 nan 0.000 0.272 79 P C -2.076 175.165 177.300 -0.098 0.000 1.223 79 P CA -1.157 61.910 63.100 -0.056 0.000 0.784 79 P CB 0.832 32.506 31.700 -0.044 0.000 0.923 80 P HA -0.211 nan 4.420 nan 0.000 0.216 80 P C 1.654 178.594 177.300 -0.601 0.000 1.157 80 P CA 2.419 65.346 63.100 -0.289 0.000 0.880 80 P CB -0.619 30.978 31.700 -0.172 0.000 0.791 81 T N -3.100 111.257 114.554 -0.329 0.000 2.881 81 T HA -0.083 4.268 4.350 0.000 0.000 0.270 81 T C 1.842 176.539 174.700 -0.006 0.000 1.068 81 T CA 1.220 63.236 62.100 -0.140 0.000 1.131 81 T CB -1.069 67.836 68.868 0.062 0.000 0.871 81 T HN 0.039 nan 8.240 nan 0.000 0.479 82 A N 1.499 124.288 122.820 -0.051 0.000 1.970 82 A HA 0.197 4.518 4.320 0.000 0.000 0.216 82 A C 2.313 179.932 177.584 0.060 0.000 1.170 82 A CA 0.722 52.771 52.037 0.020 0.000 0.645 82 A CB -0.465 18.532 19.000 -0.004 0.000 0.816 82 A HN 0.466 nan 8.150 nan 0.000 0.447 83 I N 0.047 120.599 120.570 -0.030 0.000 2.202 83 I HA -0.211 3.959 4.170 0.000 0.000 0.242 83 I C 2.189 178.379 176.117 0.121 0.000 1.091 83 I CA 1.603 62.924 61.300 0.036 0.000 1.368 83 I CB -1.996 36.002 38.000 -0.005 0.000 1.058 83 I HN 0.496 nan 8.210 nan 0.000 0.410 84 H N -0.373 118.765 119.070 0.114 0.000 2.319 84 H HA -0.201 4.355 4.556 0.000 0.000 0.297 84 H C 2.351 177.717 175.328 0.063 0.000 1.097 84 H CA 1.657 57.749 56.048 0.073 0.000 1.285 84 H CB -0.152 29.639 29.762 0.047 0.000 1.368 84 H HN 0.417 nan 8.280 nan 0.000 0.495 85 H N 0.372 119.550 119.070 0.180 0.000 2.353 85 H HA -0.050 4.506 4.556 0.000 0.000 0.300 85 H C 2.458 177.871 175.328 0.142 0.000 1.090 85 H CA 0.894 57.031 56.048 0.147 0.000 1.327 85 H CB 0.083 29.904 29.762 0.098 0.000 1.383 85 H HN 0.290 nan 8.280 nan 0.000 0.508 86 R N 0.515 121.143 120.500 0.213 0.000 2.081 86 R HA -0.102 4.238 4.340 0.000 0.000 0.235 86 R C 2.513 178.876 176.300 0.106 0.000 1.131 86 R CA 0.776 56.957 56.100 0.135 0.000 0.960 86 R CB -0.112 30.251 30.300 0.105 0.000 0.856 86 R HN 0.247 nan 8.270 nan 0.000 0.436 87 L N -1.274 120.024 121.223 0.124 0.000 2.056 87 L HA -0.185 4.155 4.340 0.000 0.000 0.207 87 L C 2.452 179.383 176.870 0.102 0.000 1.078 87 L CA 1.329 56.228 54.840 0.098 0.000 0.749 87 L CB -0.538 41.592 42.059 0.119 0.000 0.901 87 L HN 0.252 nan 8.230 nan 0.000 0.433 88 H N 0.100 119.183 119.070 0.020 0.000 2.352 88 H HA -0.147 4.409 4.556 0.000 0.000 0.299 88 H C 2.115 177.457 175.328 0.023 0.000 1.097 88 H CA 1.549 57.593 56.048 -0.007 0.000 1.311 88 H CB 0.067 29.786 29.762 -0.072 0.000 1.377 88 H HN 0.297 nan 8.280 nan 0.000 0.504 89 A N 0.206 123.064 122.820 0.063 0.000 1.902 89 A HA -0.102 4.218 4.320 0.000 0.000 0.217 89 A C 2.378 179.997 177.584 0.058 0.000 1.181 89 A CA 1.521 53.585 52.037 0.046 0.000 0.623 89 A CB -0.861 18.201 19.000 0.104 0.000 0.818 89 A HN 0.466 nan 8.150 nan 0.000 0.443 90 L N 0.159 121.400 121.223 0.031 0.000 2.093 90 L HA 0.030 4.370 4.340 0.000 0.000 0.208 90 L C 2.294 179.186 176.870 0.036 0.000 1.085 90 L CA 2.211 57.054 54.840 0.006 0.000 0.755 90 L CB -0.977 41.055 42.059 -0.044 0.000 0.904 90 L HN 0.273 nan 8.230 nan 0.000 0.435 91 G N -1.048 107.741 108.800 -0.019 0.000 2.470 91 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 91 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 91 G C 1.582 176.434 174.900 -0.080 0.000 1.121 91 G CA 0.645 45.714 45.100 -0.052 0.000 0.766 91 G HN 0.633 nan 8.290 nan 0.000 0.553 92 A N 0.350 123.107 122.820 -0.104 0.000 2.019 92 A HA -0.042 4.279 4.320 0.000 0.000 0.219 92 A C 1.838 179.304 177.584 -0.198 0.000 1.164 92 A CA 1.559 53.488 52.037 -0.180 0.000 0.644 92 A CB -0.430 18.436 19.000 -0.224 0.000 0.805 92 A HN 0.481 nan 8.150 nan 0.000 0.449 93 H N -2.205 116.812 119.070 -0.089 0.000 2.520 93 H HA 0.470 5.027 4.556 0.000 0.000 0.284 93 H C -0.937 174.350 175.328 -0.068 0.000 1.037 93 H CA -0.281 55.722 56.048 -0.075 0.000 1.168 93 H CB 0.152 29.858 29.762 -0.094 0.000 1.497 93 H HN 0.249 nan 8.280 nan 0.000 0.547 94 L N 0.978 122.219 121.223 0.031 0.000 2.346 94 L HA 0.329 4.669 4.340 0.000 0.000 0.276 94 L C 0.447 177.310 176.870 -0.013 0.000 1.006 94 L CA -0.812 54.030 54.840 0.004 0.000 0.817 94 L CB 1.734 43.790 42.059 -0.006 0.000 1.272 94 L HN 0.168 nan 8.230 nan 0.000 0.421 95 S N 1.638 117.331 115.700 -0.010 0.000 2.617 95 S HA 0.427 4.897 4.470 0.000 0.000 0.259 95 S C 1.339 175.932 174.600 -0.012 0.000 1.301 95 S CA 0.070 58.263 58.200 -0.013 0.000 0.984 95 S CB 0.811 64.006 63.200 -0.009 0.000 0.954 95 S HN 0.741 nan 8.310 nan 0.000 0.572 96 A N 0.706 123.520 122.820 -0.011 0.000 1.933 96 A HA -0.053 4.267 4.320 0.000 0.000 0.218 96 A C 2.006 179.586 177.584 -0.006 0.000 1.175 96 A CA 1.787 53.819 52.037 -0.008 0.000 0.628 96 A CB -1.186 17.811 19.000 -0.007 0.000 0.814 96 A HN 0.894 nan 8.150 nan 0.000 0.444 97 E N 0.297 120.493 120.200 -0.006 0.000 2.047 97 E HA -0.137 4.213 4.350 0.000 0.000 0.191 97 E C 1.916 178.512 176.600 -0.007 0.000 0.987 97 E CA 1.510 57.906 56.400 -0.006 0.000 0.799 97 E CB -0.296 29.401 29.700 -0.005 0.000 0.752 97 E HN 0.768 nan 8.360 nan 0.000 0.449 98 E N 0.532 120.727 120.200 -0.008 0.000 2.110 98 E HA -0.151 4.199 4.350 0.000 0.000 0.193 98 E C 2.136 178.729 176.600 -0.011 0.000 0.988 98 E CA 0.857 57.250 56.400 -0.011 0.000 0.804 98 E CB -0.127 29.565 29.700 -0.013 0.000 0.745 98 E HN 0.160 nan 8.360 nan 0.000 0.458 99 R N 0.597 121.092 120.500 -0.009 0.000 2.081 99 R HA -0.181 4.159 4.340 0.000 0.000 0.235 99 R C 2.433 178.731 176.300 -0.003 0.000 1.131 99 R CA 1.432 57.528 56.100 -0.006 0.000 0.960 99 R CB -0.239 30.059 30.300 -0.004 0.000 0.856 99 R HN 0.051 nan 8.270 nan 0.000 0.436 100 Q N 0.793 120.591 119.800 -0.003 0.000 2.124 100 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 100 Q C 1.927 177.926 176.000 -0.003 0.000 0.977 100 Q CA 1.946 57.748 55.803 -0.002 0.000 0.850 100 Q CB -0.205 28.532 28.738 -0.002 0.000 0.901 100 Q HN 0.352 nan 8.270 nan 0.000 0.429 101 A N -0.720 122.097 122.820 -0.006 0.000 1.873 101 A HA -0.115 4.206 4.320 0.000 0.000 0.215 101 A C 2.268 179.847 177.584 -0.009 0.000 1.186 101 A CA 1.606 53.638 52.037 -0.008 0.000 0.616 101 A CB -0.847 18.147 19.000 -0.010 0.000 0.823 101 A HN 0.263 nan 8.150 nan 0.000 0.442 102 V N -0.099 119.808 119.914 -0.011 0.000 2.407 102 V HA -0.240 3.880 4.120 0.000 0.000 0.248 102 V C 3.038 179.131 176.094 -0.001 0.000 1.055 102 V CA 1.863 64.155 62.300 -0.012 0.000 1.049 102 V CB -1.169 30.644 31.823 -0.017 0.000 0.662 102 V HN 0.621 nan 8.190 nan 0.000 0.455 103 A N -0.452 122.370 122.820 0.003 0.000 1.877 103 A HA -0.133 4.187 4.320 0.000 0.000 0.216 103 A C 1.194 178.784 177.584 0.010 0.000 1.186 103 A CA 1.314 53.358 52.037 0.010 0.000 0.620 103 A CB -0.459 18.547 19.000 0.010 0.000 0.822 103 A HN 0.545 nan 8.150 nan 0.000 0.443 104 D N -2.296 118.106 120.400 0.004 0.000 2.371 104 D HA 0.392 5.032 4.640 0.000 0.000 0.242 104 D C 1.459 177.760 176.300 0.002 0.000 1.218 104 D CA 1.077 55.079 54.000 0.003 0.000 0.945 104 D CB 0.316 41.116 40.800 -0.000 0.000 1.137 104 D HN 0.437 nan 8.370 nan 0.000 0.464 105 G N -0.612 108.190 108.800 0.002 0.000 2.674 105 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 105 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 105 G C 0.167 175.070 174.900 0.005 0.000 1.178 105 G CA 0.827 45.927 45.100 -0.000 0.000 0.721 105 G HN 0.502 nan 8.290 nan 0.000 0.515 106 L N 0.644 121.874 121.223 0.011 0.000 2.333 106 L HA 0.881 5.222 4.340 0.000 0.000 0.280 106 L C -0.583 176.314 176.870 0.045 0.000 1.004 106 L CA -1.220 53.634 54.840 0.024 0.000 0.820 106 L CB 1.674 43.742 42.059 0.015 0.000 1.247 106 L HN 0.551 nan 8.230 nan 0.000 0.416 107 L N 6.504 127.764 121.223 0.061 0.000 2.333 107 L HA 0.670 5.010 4.340 0.000 0.000 0.280 107 L C -1.313 175.623 176.870 0.110 0.000 1.004 107 L CA -0.131 54.752 54.840 0.071 0.000 0.820 107 L CB 1.385 43.477 42.059 0.055 0.000 1.247 107 L HN 0.571 nan 8.230 nan 0.000 0.416 108 I N 4.719 125.359 120.570 0.118 0.000 2.382 108 I HA 0.365 4.535 4.170 0.000 0.000 0.286 108 I C -0.767 175.399 176.117 0.082 0.000 1.002 108 I CA -0.598 60.788 61.300 0.144 0.000 1.135 108 I CB 1.703 39.824 38.000 0.202 0.000 1.288 108 I HN 0.612 nan 8.210 nan 0.000 0.448 109 Q N 9.339 129.167 119.800 0.047 0.000 2.462 109 Q HA 0.449 4.790 4.340 0.000 0.000 0.247 109 Q C -2.623 173.380 176.000 0.006 0.000 1.044 109 Q CA -1.983 53.846 55.803 0.043 0.000 0.803 109 Q CB 1.306 30.084 28.738 0.068 0.000 1.190 109 Q HN 0.239 nan 8.270 nan 0.000 0.507 110 P HA 0.028 nan 4.420 nan 0.000 0.265 110 P C -0.512 176.775 177.300 -0.021 0.000 1.193 110 P CA 0.310 63.389 63.100 -0.035 0.000 0.765 110 P CB 0.615 32.300 31.700 -0.024 0.000 0.823 111 L N 2.731 123.915 121.223 -0.064 0.000 3.229 111 L HA 0.338 4.679 4.340 0.000 0.000 0.286 111 L C 0.755 177.543 176.870 -0.138 0.000 1.239 111 L CA -0.415 54.371 54.840 -0.090 0.000 1.035 111 L CB 0.197 42.159 42.059 -0.161 0.000 1.408 111 L HN 0.383 nan 8.230 nan 0.000 0.593 112 I N 1.612 122.121 120.570 -0.101 0.000 2.668 112 I HA 0.103 4.273 4.170 0.000 0.000 0.285 112 I C 1.385 177.452 176.117 -0.083 0.000 1.168 112 I CA 1.215 62.455 61.300 -0.099 0.000 1.424 112 I CB 0.509 38.468 38.000 -0.068 0.000 1.377 112 I HN 0.478 nan 8.210 nan 0.000 0.560 113 G N 4.061 112.799 108.800 -0.102 0.000 2.160 113 G HA2 -0.296 3.665 3.960 0.000 0.000 0.251 113 G HA3 -0.296 3.665 3.960 0.000 0.000 0.251 113 G C 0.750 175.613 174.900 -0.062 0.000 1.008 113 G CA 0.592 45.647 45.100 -0.076 0.000 0.724 113 G HN 0.661 nan 8.290 nan 0.000 0.514 114 S N -0.232 115.411 115.700 -0.095 0.000 2.486 114 S HA 0.308 4.778 4.470 0.000 0.000 0.220 114 S C 1.288 175.857 174.600 -0.052 0.000 1.011 114 S CA 0.503 58.689 58.200 -0.023 0.000 0.921 114 S CB -0.111 63.093 63.200 0.006 0.000 0.785 114 S HN 1.160 nan 8.310 nan 0.000 0.517 115 L N 0.492 121.580 121.223 -0.225 0.000 3.533 115 L HA -0.096 4.244 4.340 0.000 0.000 0.477 115 L C -2.857 173.696 176.870 -0.528 0.000 1.306 115 L CA -0.644 54.030 54.840 -0.276 0.000 0.850 115 L CB -1.736 40.268 42.059 -0.092 0.000 1.654 115 L HN 0.176 nan 8.230 nan 0.000 0.863 116 P HA 0.199 nan 4.420 nan 0.000 0.276 116 P C -0.229 176.503 177.300 -0.947 0.000 1.230 116 P CA 0.099 62.051 63.100 -1.913 0.000 0.776 116 P CB 0.797 31.450 31.700 -1.745 0.000 0.888 117 N N 3.061 121.341 118.700 -0.700 0.000 2.577 117 N HA 0.158 4.898 4.740 0.000 0.000 0.275 117 N C 0.443 176.044 175.510 0.151 0.000 1.091 117 N CA -0.477 52.509 53.050 -0.107 0.000 0.843 117 N CB 0.435 38.930 38.487 0.014 0.000 1.295 117 N HN 0.296 nan 8.380 nan 0.000 0.530 118 I N 2.336 123.018 120.570 0.187 0.000 2.530 118 I HA -0.167 4.004 4.170 0.000 0.000 0.257 118 I C 1.056 177.340 176.117 0.277 0.000 1.179 118 I CA 0.995 62.469 61.300 0.290 0.000 1.440 118 I CB 0.289 38.432 38.000 0.240 0.000 1.087 118 I HN 0.496 nan 8.210 nan 0.000 0.440 119 M N 0.494 120.203 119.600 0.182 0.000 2.595 119 M HA 0.181 4.661 4.480 0.000 0.000 0.248 119 M C 0.940 177.316 176.300 0.127 0.000 1.119 119 M CA 0.227 55.596 55.300 0.115 0.000 1.079 119 M CB -1.250 31.396 32.600 0.076 0.000 1.472 119 M HN 0.199 nan 8.290 nan 0.000 0.501 120 A N 0.743 123.683 122.820 0.201 0.000 2.310 120 A HA 0.494 4.815 4.320 0.000 0.000 0.299 120 A C -1.591 176.131 177.584 0.230 0.000 1.147 120 A CA -1.266 50.890 52.037 0.200 0.000 0.818 120 A CB 0.275 19.429 19.000 0.256 0.000 1.096 120 A HN 0.113 nan 8.150 nan 0.000 0.495 121 P HA -0.199 nan 4.420 nan 0.000 0.214 121 P C 0.822 178.215 177.300 0.156 0.000 1.163 121 P CA 1.724 64.911 63.100 0.144 0.000 0.889 121 P CB 0.206 31.950 31.700 0.072 0.000 0.790 122 E N -1.736 118.507 120.200 0.070 0.000 2.110 122 E HA -0.184 4.167 4.350 0.000 0.000 0.193 122 E C 1.908 178.447 176.600 -0.103 0.000 0.988 122 E CA 1.251 57.616 56.400 -0.059 0.000 0.804 122 E CB -0.904 28.690 29.700 -0.176 0.000 0.745 122 E HN 0.403 nan 8.360 nan 0.000 0.458 123 W N -0.510 120.847 121.300 0.095 0.000 2.453 123 W HA 0.022 4.682 4.660 0.000 0.000 0.289 123 W C 1.956 178.536 176.519 0.101 0.000 1.215 123 W CA 0.198 57.598 57.345 0.092 0.000 1.297 123 W CB -0.299 29.225 29.460 0.106 0.000 1.113 123 W HN 0.029 nan 8.180 nan 0.000 0.551 124 F N 1.601 121.699 119.950 0.247 0.000 2.102 124 F HA -0.265 4.262 4.527 0.001 0.000 0.298 124 F C 2.074 177.938 175.800 0.105 0.000 1.105 124 F CA 2.404 60.499 58.000 0.158 0.000 1.239 124 F CB -0.825 38.237 39.000 0.103 0.000 0.991 124 F HN -0.159 nan 8.300 nan 0.000 0.474 125 D N -0.548 119.928 120.400 0.126 0.000 2.117 125 D HA -0.128 4.512 4.640 0.000 0.000 0.197 125 D C 2.452 178.702 176.300 -0.083 0.000 0.987 125 D CA 1.593 55.594 54.000 0.001 0.000 0.829 125 D CB -0.689 40.147 40.800 0.060 0.000 0.961 125 D HN 0.363 nan 8.370 nan 0.000 0.460 126 G N -0.026 108.740 108.800 -0.056 0.000 2.408 126 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 126 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 126 G C 1.660 176.558 174.900 -0.004 0.000 1.150 126 G CA 0.413 45.478 45.100 -0.058 0.000 0.776 126 G HN 0.311 nan 8.290 nan 0.000 0.542 127 L N -0.129 121.104 121.223 0.016 0.000 2.109 127 L HA 0.052 4.392 4.340 0.000 0.000 0.207 127 L C 2.757 179.546 176.870 -0.134 0.000 1.086 127 L CA 1.260 56.096 54.840 -0.007 0.000 0.760 127 L CB -0.251 41.816 42.059 0.015 0.000 0.910 127 L HN 0.216 nan 8.230 nan 0.000 0.437 128 K N 0.542 120.774 120.400 -0.279 0.000 2.002 128 K HA -0.180 4.140 4.320 0.000 0.000 0.209 128 K C 2.285 178.805 176.600 -0.133 0.000 1.048 128 K CA 1.355 57.478 56.287 -0.273 0.000 0.930 128 K CB -0.005 32.269 32.500 -0.376 0.000 0.714 128 K HN 0.116 nan 8.250 nan 0.000 0.438 129 R N -0.090 120.349 120.500 -0.103 0.000 2.105 129 R HA -0.123 4.217 4.340 0.000 0.000 0.239 129 R C 2.259 178.535 176.300 -0.040 0.000 1.135 129 R CA 1.354 57.419 56.100 -0.058 0.000 0.967 129 R CB -0.348 29.924 30.300 -0.048 0.000 0.861 129 R HN 0.281 nan 8.270 nan 0.000 0.442 130 A N 0.589 123.390 122.820 -0.031 0.000 2.167 130 A HA 0.095 4.415 4.320 0.000 0.000 0.214 130 A C 2.089 179.664 177.584 -0.014 0.000 1.151 130 A CA 1.177 53.210 52.037 -0.007 0.000 0.735 130 A CB -0.152 18.863 19.000 0.025 0.000 0.802 130 A HN 0.369 nan 8.150 nan 0.000 0.467 131 A N -0.087 122.711 122.820 -0.036 0.000 2.081 131 A HA 0.123 4.444 4.320 0.000 0.000 0.214 131 A C 0.734 178.299 177.584 -0.032 0.000 1.158 131 A CA -0.136 51.880 52.037 -0.036 0.000 0.724 131 A CB -0.146 18.821 19.000 -0.056 0.000 0.826 131 A HN 0.554 nan 8.150 nan 0.000 0.463 132 E N -0.261 119.919 120.200 -0.033 0.000 2.417 132 E HA 0.328 4.678 4.350 0.000 0.000 0.261 132 E C 0.943 177.531 176.600 -0.020 0.000 1.000 132 E CA 0.491 56.874 56.400 -0.027 0.000 0.919 132 E CB 0.146 29.830 29.700 -0.027 0.000 0.955 132 E HN 0.604 nan 8.360 nan 0.000 0.455 133 G N 3.566 112.354 108.800 -0.019 0.000 2.176 133 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 133 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 133 G C 0.262 175.152 174.900 -0.016 0.000 0.979 133 G CA -0.054 45.036 45.100 -0.017 0.000 0.641 133 G HN 0.465 nan 8.290 nan 0.000 0.530 134 R N -0.673 119.816 120.500 -0.018 0.000 2.668 134 R HA 0.634 4.974 4.340 0.000 0.000 0.279 134 R C 1.180 177.465 176.300 -0.026 0.000 0.976 134 R CA -0.537 55.553 56.100 -0.018 0.000 0.978 134 R CB 1.239 31.532 30.300 -0.012 0.000 1.133 134 R HN 0.168 nan 8.270 nan 0.000 0.484 135 R N 0.595 121.078 120.500 -0.028 0.000 2.156 135 R HA 0.112 4.452 4.340 0.000 0.000 0.207 135 R C -0.194 176.077 176.300 -0.048 0.000 1.040 135 R CA 0.730 56.806 56.100 -0.040 0.000 1.013 135 R CB 0.374 30.650 30.300 -0.041 0.000 0.931 135 R HN 0.374 nan 8.270 nan 0.000 0.465 136 L N 0.393 121.593 121.223 -0.039 0.000 2.445 136 L HA 0.455 4.795 4.340 0.000 0.000 0.262 136 L C -1.595 175.265 176.870 -0.017 0.000 0.974 136 L CA -0.701 54.114 54.840 -0.043 0.000 0.822 136 L CB 2.116 44.139 42.059 -0.059 0.000 1.339 136 L HN 0.040 nan 8.230 nan 0.000 0.409 137 M N 4.952 124.542 119.600 -0.015 0.000 2.326 137 M HA 0.731 5.211 4.480 0.000 0.000 0.306 137 M C -1.919 174.390 176.300 0.016 0.000 1.054 137 M CA -0.588 54.714 55.300 0.003 0.000 0.922 137 M CB 1.810 34.398 32.600 -0.021 0.000 1.632 137 M HN 0.399 nan 8.290 nan 0.000 0.436 138 V N 6.423 126.382 119.914 0.074 0.000 2.409 138 V HA 0.444 4.565 4.120 0.000 0.000 0.291 138 V C -0.460 175.677 176.094 0.072 0.000 1.020 138 V CA -0.656 61.717 62.300 0.121 0.000 0.848 138 V CB 1.644 33.623 31.823 0.260 0.000 0.990 138 V HN 0.813 nan 8.190 nan 0.000 0.430 139 L N 4.390 125.592 121.223 -0.035 0.000 2.264 139 L HA 0.580 4.920 4.340 0.000 0.000 0.289 139 L C -0.525 176.379 176.870 0.056 0.000 1.044 139 L CA -0.208 54.480 54.840 -0.254 0.000 0.807 139 L CB 1.301 42.979 42.059 -0.634 0.000 1.192 139 L HN 0.567 nan 8.230 nan 0.000 0.425 140 D N 2.910 123.421 120.400 0.185 0.000 2.420 140 D HA 0.272 4.912 4.640 0.000 0.000 0.255 140 D C -0.226 176.199 176.300 0.209 0.000 1.185 140 D CA -0.188 53.934 54.000 0.204 0.000 0.904 140 D CB 1.233 42.145 40.800 0.186 0.000 1.102 140 D HN 0.582 nan 8.370 nan 0.000 0.534 141 T N -0.107 114.555 114.554 0.180 0.000 2.938 141 T HA 0.262 4.612 4.350 0.000 0.000 0.285 141 T C 1.300 176.180 174.700 0.300 0.000 1.028 141 T CA -0.806 61.385 62.100 0.152 0.000 1.005 141 T CB 1.144 69.932 68.868 -0.133 0.000 1.157 141 T HN 0.079 nan 8.240 nan 0.000 0.550 142 L N 0.638 122.017 121.223 0.261 0.000 2.081 142 L HA 0.008 4.348 4.340 0.000 0.000 0.212 142 L C 2.713 179.740 176.870 0.260 0.000 1.080 142 L CA 1.906 56.871 54.840 0.209 0.000 0.754 142 L CB -1.122 40.885 42.059 -0.087 0.000 0.893 142 L HN 0.838 nan 8.230 nan 0.000 0.433 143 R N -0.189 120.410 120.500 0.165 0.000 2.185 143 R HA -0.156 4.185 4.340 0.000 0.000 0.247 143 R C 1.869 178.079 176.300 -0.149 0.000 1.159 143 R CA 1.404 57.507 56.100 0.005 0.000 0.988 143 R CB -0.368 29.974 30.300 0.070 0.000 0.871 143 R HN 0.284 nan 8.270 nan 0.000 0.458 144 R N -0.847 119.613 120.500 -0.066 0.000 2.317 144 R HA 0.078 4.419 4.340 0.000 0.000 0.208 144 R C 0.179 176.162 176.300 -0.527 0.000 0.914 144 R CA 0.288 56.212 56.100 -0.293 0.000 1.060 144 R CB 0.182 30.272 30.300 -0.351 0.000 1.015 144 R HN 0.237 nan 8.270 nan 0.000 0.498 145 F N -0.499 119.345 119.950 -0.176 0.000 2.668 145 F HA 0.160 4.688 4.527 0.000 0.000 0.301 145 F C 0.284 176.055 175.800 -0.049 0.000 1.106 145 F CA -0.528 57.374 58.000 -0.162 0.000 1.289 145 F CB 0.209 39.148 39.000 -0.103 0.000 1.006 145 F HN 0.092 nan 8.300 nan 0.000 0.535 146 H N -2.119 116.936 119.070 -0.026 0.000 2.987 146 H HA 0.447 5.004 4.556 0.000 0.000 0.316 146 H C -0.430 174.874 175.328 -0.039 0.000 1.380 146 H CA -1.253 54.780 56.048 -0.025 0.000 1.160 146 H CB 0.479 30.233 29.762 -0.013 0.000 1.865 146 H HN -0.015 nan 8.280 nan 0.000 0.521 147 I N -1.708 118.855 120.570 -0.011 0.000 3.947 147 I HA 0.424 4.594 4.170 0.000 0.000 0.327 147 I C -0.587 175.573 176.117 0.072 0.000 1.519 147 I CA -0.483 60.783 61.300 -0.055 0.000 1.122 147 I CB 0.371 38.356 38.000 -0.025 0.000 1.146 147 I HN 0.268 nan 8.210 nan 0.000 0.442 148 E N 2.109 122.499 120.200 0.317 0.000 2.322 148 E HA 0.254 4.605 4.350 0.000 0.000 0.257 148 E C -0.468 176.253 176.600 0.202 0.000 1.155 148 E CA -0.417 56.118 56.400 0.224 0.000 0.936 148 E CB 0.920 30.714 29.700 0.155 0.000 1.130 148 E HN 0.144 nan 8.360 nan 0.000 0.465 149 E N 0.985 121.253 120.200 0.113 0.000 2.152 149 E HA 0.024 4.375 4.350 0.000 0.000 0.285 149 E C 0.162 176.820 176.600 0.096 0.000 1.043 149 E CA 0.233 56.688 56.400 0.091 0.000 0.839 149 E CB 0.297 30.027 29.700 0.052 0.000 1.069 149 E HN 0.293 nan 8.360 nan 0.000 0.399 150 E N 3.090 123.371 120.200 0.134 0.000 2.463 150 E HA -0.136 4.214 4.350 0.000 0.000 0.201 150 E C 0.430 177.062 176.600 0.055 0.000 1.045 150 E CA 0.331 56.791 56.400 0.100 0.000 0.872 150 E CB 0.202 29.998 29.700 0.160 0.000 0.797 150 E HN 0.442 nan 8.360 nan 0.000 0.538 151 N N 0.396 119.128 118.700 0.054 0.000 2.325 151 N HA 0.034 4.774 4.740 0.000 0.000 0.182 151 N C 0.074 175.598 175.510 0.023 0.000 1.088 151 N CA 0.153 53.227 53.050 0.040 0.000 0.879 151 N CB 0.643 39.156 38.487 0.043 0.000 0.983 151 N HN -0.032 nan 8.380 nan 0.000 0.471 152 A N 1.285 124.116 122.820 0.017 0.000 2.527 152 A HA 0.276 4.596 4.320 0.000 0.000 0.313 152 A C 1.424 179.003 177.584 -0.009 0.000 1.410 152 A CA -0.384 51.657 52.037 0.007 0.000 1.060 152 A CB 0.021 19.026 19.000 0.009 0.000 1.137 152 A HN 0.227 nan 8.150 nan 0.000 0.542 153 S N 2.724 118.419 115.700 -0.007 0.000 2.392 153 S HA -0.183 4.287 4.470 0.000 0.000 0.232 153 S C 1.862 176.449 174.600 -0.023 0.000 1.041 153 S CA 1.812 60.003 58.200 -0.015 0.000 1.026 153 S CB -0.791 62.405 63.200 -0.006 0.000 0.845 153 S HN 0.993 nan 8.310 nan 0.000 0.465 154 G N 2.907 111.697 108.800 -0.017 0.000 2.484 154 G HA2 -0.081 3.879 3.960 0.000 0.000 0.215 154 G HA3 -0.081 3.879 3.960 0.000 0.000 0.215 154 G C -0.583 174.298 174.900 -0.031 0.000 1.219 154 G CA 1.026 46.115 45.100 -0.019 0.000 0.791 154 G HN 0.547 nan 8.290 nan 0.000 0.550 155 P HA -0.061 nan 4.420 nan 0.000 0.216 155 P C 2.137 179.382 177.300 -0.091 0.000 1.150 155 P CA 1.078 64.151 63.100 -0.044 0.000 0.837 155 P CB 0.008 31.695 31.700 -0.022 0.000 0.786 156 M N -0.974 118.563 119.600 -0.104 0.000 2.175 156 M HA -0.045 4.436 4.480 0.000 0.000 0.264 156 M C 2.064 178.287 176.300 -0.129 0.000 1.063 156 M CA 1.460 56.662 55.300 -0.165 0.000 1.119 156 M CB -2.032 30.487 32.600 -0.135 0.000 1.377 156 M HN -0.119 nan 8.290 nan 0.000 0.415 157 A N -0.484 122.292 122.820 -0.075 0.000 1.972 157 A HA -0.193 4.127 4.320 0.000 0.000 0.219 157 A C 2.130 179.685 177.584 -0.049 0.000 1.169 157 A CA 1.449 53.457 52.037 -0.048 0.000 0.635 157 A CB -0.561 18.423 19.000 -0.027 0.000 0.810 157 A HN 0.614 nan 8.150 nan 0.000 0.446 158 Q N -0.746 119.018 119.800 -0.060 0.000 2.083 158 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 158 Q C 2.112 178.075 176.000 -0.061 0.000 0.969 158 Q CA 1.357 57.128 55.803 -0.054 0.000 0.838 158 Q CB -0.259 28.448 28.738 -0.051 0.000 0.900 158 Q HN 0.461 nan 8.270 nan 0.000 0.436 159 V N 1.116 120.967 119.914 -0.106 0.000 2.295 159 V HA -0.256 3.864 4.120 0.000 0.000 0.246 159 V C 2.081 178.108 176.094 -0.112 0.000 1.049 159 V CA 1.647 63.866 62.300 -0.135 0.000 1.024 159 V CB -0.367 31.259 31.823 -0.328 0.000 0.648 159 V HN 0.362 nan 8.190 nan 0.000 0.447 160 I N 0.426 120.920 120.570 -0.126 0.000 2.439 160 I HA -0.091 4.079 4.170 0.000 0.000 0.251 160 I C 2.510 178.630 176.117 0.006 0.000 1.139 160 I CA 1.304 62.562 61.300 -0.071 0.000 1.438 160 I CB -0.795 37.175 38.000 -0.051 0.000 1.085 160 I HN 0.405 nan 8.210 nan 0.000 0.427 161 G N 0.871 109.672 108.800 0.001 0.000 2.418 161 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 161 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 161 G C 1.809 176.748 174.900 0.065 0.000 1.158 161 G CA 0.270 45.387 45.100 0.027 0.000 0.771 161 G HN 0.269 nan 8.290 nan 0.000 0.545 162 R N -0.466 120.079 120.500 0.075 0.000 2.120 162 R HA 0.077 4.417 4.340 0.000 0.000 0.234 162 R C 2.669 179.135 176.300 0.277 0.000 1.123 162 R CA 1.080 57.308 56.100 0.214 0.000 0.975 162 R CB -0.321 30.125 30.300 0.245 0.000 0.866 162 R HN 0.390 nan 8.270 nan 0.000 0.446 163 M N 0.217 119.902 119.600 0.142 0.000 2.132 163 M HA -0.133 4.347 4.480 0.000 0.000 0.263 163 M C 1.832 178.193 176.300 0.102 0.000 1.065 163 M CA 1.664 57.024 55.300 0.099 0.000 1.122 163 M CB -0.208 32.429 32.600 0.062 0.000 1.365 163 M HN 0.129 nan 8.290 nan 0.000 0.411 164 E N 0.656 120.918 120.200 0.104 0.000 2.110 164 E HA -0.156 4.195 4.350 0.000 0.000 0.193 164 E C 2.096 178.762 176.600 0.110 0.000 0.988 164 E CA 1.243 57.702 56.400 0.097 0.000 0.804 164 E CB -0.199 29.555 29.700 0.090 0.000 0.745 164 E HN 0.501 nan 8.360 nan 0.000 0.458 165 A N 1.260 124.164 122.820 0.141 0.000 1.902 165 A HA -0.173 4.148 4.320 0.000 0.000 0.217 165 A C 2.180 179.853 177.584 0.148 0.000 1.181 165 A CA 1.075 53.209 52.037 0.162 0.000 0.623 165 A CB -0.528 18.606 19.000 0.224 0.000 0.818 165 A HN 0.132 nan 8.150 nan 0.000 0.443 166 I N -0.483 120.167 120.570 0.134 0.000 2.202 166 I HA -0.254 3.916 4.170 0.000 0.000 0.242 166 I C 3.005 179.131 176.117 0.015 0.000 1.091 166 I CA 0.989 62.301 61.300 0.021 0.000 1.368 166 I CB -0.370 37.586 38.000 -0.073 0.000 1.058 166 I HN 0.370 nan 8.210 nan 0.000 0.410 167 A N 0.844 123.683 122.820 0.032 0.000 1.845 167 A HA -0.196 4.124 4.320 0.000 0.000 0.215 167 A C 2.554 180.156 177.584 0.030 0.000 1.195 167 A CA 2.001 54.050 52.037 0.019 0.000 0.616 167 A CB -1.064 17.951 19.000 0.025 0.000 0.832 167 A HN 0.421 nan 8.150 nan 0.000 0.443 168 A N -0.487 122.371 122.820 0.063 0.000 1.940 168 A HA -0.240 4.081 4.320 0.000 0.000 0.219 168 A C 1.876 179.504 177.584 0.073 0.000 1.176 168 A CA 2.388 54.485 52.037 0.100 0.000 0.631 168 A CB -0.692 18.416 19.000 0.181 0.000 0.814 168 A HN 0.536 nan 8.150 nan 0.000 0.446 169 D N -1.050 119.376 120.400 0.043 0.000 2.123 169 D HA -0.100 4.540 4.640 0.000 0.000 0.200 169 D C 2.232 178.532 176.300 -0.000 0.000 0.976 169 D CA 2.106 56.113 54.000 0.011 0.000 0.831 169 D CB -0.068 40.743 40.800 0.018 0.000 0.974 169 D HN 0.507 nan 8.370 nan 0.000 0.469 170 T N -4.091 110.460 114.554 -0.005 0.000 3.057 170 T HA 0.295 4.645 4.350 0.000 0.000 0.254 170 T C 1.754 176.444 174.700 -0.016 0.000 1.094 170 T CA 0.842 62.932 62.100 -0.016 0.000 1.088 170 T CB 0.418 69.269 68.868 -0.028 0.000 0.934 170 T HN 0.202 nan 8.240 nan 0.000 0.497 171 G N 0.415 109.209 108.800 -0.011 0.000 2.176 171 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 171 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 171 G C 0.372 175.253 174.900 -0.032 0.000 0.979 171 G CA -0.069 45.019 45.100 -0.021 0.000 0.641 171 G HN 0.904 nan 8.290 nan 0.000 0.530 172 C N 2.738 122.021 119.300 -0.029 0.000 2.482 172 C HA 0.698 5.158 4.460 0.000 0.000 0.378 172 C C 1.277 176.244 174.990 -0.038 0.000 1.284 172 C CA 0.167 59.164 59.018 -0.035 0.000 1.826 172 C CB -0.458 27.263 27.740 -0.032 0.000 2.473 172 C HN 0.545 nan 8.230 nan 0.000 0.562 173 S N 5.709 121.376 115.700 -0.055 0.000 2.576 173 S HA 0.473 4.943 4.470 0.000 0.000 0.276 173 S C -0.256 174.313 174.600 -0.053 0.000 1.339 173 S CA -0.119 58.041 58.200 -0.068 0.000 1.039 173 S CB 0.431 63.560 63.200 -0.117 0.000 0.902 173 S HN 0.694 nan 8.310 nan 0.000 0.516 174 I N 2.514 123.065 120.570 -0.032 0.000 2.436 174 I HA 0.387 4.557 4.170 0.000 0.000 0.289 174 I C -0.969 175.155 176.117 0.011 0.000 1.010 174 I CA -0.709 60.589 61.300 -0.003 0.000 1.098 174 I CB 1.785 39.803 38.000 0.030 0.000 1.266 174 I HN 0.233 nan 8.210 nan 0.000 0.434 175 V N 6.920 126.835 119.914 0.001 0.000 2.409 175 V HA 0.440 4.561 4.120 0.000 0.000 0.291 175 V C -0.527 175.601 176.094 0.057 0.000 1.020 175 V CA -0.616 61.676 62.300 -0.014 0.000 0.848 175 V CB 1.457 33.260 31.823 -0.033 0.000 0.990 175 V HN 0.521 nan 8.190 nan 0.000 0.430 176 F N 4.446 124.425 119.950 0.048 0.000 2.492 176 F HA 0.829 5.356 4.527 0.001 0.000 0.327 176 F C -0.683 175.170 175.800 0.088 0.000 1.079 176 F CA -1.323 56.688 58.000 0.019 0.000 0.967 176 F CB 0.920 39.901 39.000 -0.030 0.000 1.169 176 F HN 0.203 nan 8.300 nan 0.000 0.472 177 L N 2.874 124.266 121.223 0.281 0.000 2.379 177 L HA 0.443 4.784 4.340 0.000 0.000 0.269 177 L C -0.942 176.128 176.870 0.332 0.000 1.084 177 L CA -0.720 54.242 54.840 0.204 0.000 0.802 177 L CB 1.207 43.346 42.059 0.133 0.000 1.175 177 L HN 0.793 nan 8.230 nan 0.000 0.448 178 H N 1.216 120.361 119.070 0.125 0.000 2.877 178 H HA 0.369 4.925 4.556 0.000 0.000 0.347 178 H C -0.757 174.634 175.328 0.104 0.000 1.042 178 H CA -0.615 55.517 56.048 0.140 0.000 1.276 178 H CB 0.870 30.810 29.762 0.297 0.000 1.681 178 H HN 0.404 nan 8.280 nan 0.000 0.521 179 H N 2.712 121.659 119.070 -0.206 0.000 2.683 179 H HA 0.502 5.058 4.556 0.000 0.000 0.339 179 H C 0.218 175.276 175.328 -0.450 0.000 1.081 179 H CA 0.550 56.467 56.048 -0.218 0.000 1.432 179 H CB 0.935 30.648 29.762 -0.081 0.000 1.462 179 H HN 0.748 nan 8.280 nan 0.000 0.557 202 L N 0.291 121.520 121.223 0.010 0.000 2.249 202 L HA 0.292 4.632 4.340 0.000 0.000 0.207 202 L C 2.501 179.412 176.870 0.068 0.000 1.090 202 L CA 2.092 56.939 54.840 0.012 0.000 0.802 202 L CB -0.443 41.581 42.059 -0.058 0.000 0.947 202 L HN 0.670 nan 8.230 nan 0.000 0.453 203 V N 0.075 120.029 119.914 0.067 0.000 2.490 203 V HA -0.270 3.850 4.120 0.000 0.000 0.250 203 V C 2.026 178.142 176.094 0.036 0.000 1.061 203 V CA 1.976 64.310 62.300 0.056 0.000 1.064 203 V CB -0.265 31.586 31.823 0.047 0.000 0.670 203 V HN 0.489 nan 8.190 nan 0.000 0.461 204 D N 0.077 120.496 120.400 0.031 0.000 2.117 204 D HA -0.150 4.490 4.640 0.000 0.000 0.197 204 D C 1.788 178.105 176.300 0.028 0.000 0.987 204 D CA 1.739 55.752 54.000 0.021 0.000 0.829 204 D CB -0.213 40.597 40.800 0.017 0.000 0.961 204 D HN 0.552 nan 8.370 nan 0.000 0.460 205 N N 0.867 119.590 118.700 0.038 0.000 2.051 205 N HA -0.059 4.681 4.740 0.000 0.000 0.192 205 N C 0.726 176.276 175.510 0.067 0.000 1.049 205 N CA 0.382 53.460 53.050 0.046 0.000 0.845 205 N CB -0.296 38.219 38.487 0.046 0.000 1.031 205 N HN 0.090 nan 8.380 nan 0.000 0.425 206 I N 1.833 122.461 120.570 0.097 0.000 2.845 206 I HA -0.119 4.052 4.170 0.000 0.000 0.296 206 I C 1.353 177.520 176.117 0.084 0.000 1.216 206 I CA 0.713 62.083 61.300 0.117 0.000 1.438 206 I CB 0.119 38.201 38.000 0.136 0.000 1.342 206 I HN 0.287 nan 8.210 nan 0.000 0.577 207 R N 3.567 124.134 120.500 0.111 0.000 2.223 207 R HA 0.026 4.366 4.340 0.000 0.000 0.198 207 R C -0.177 176.205 176.300 0.137 0.000 0.984 207 R CA 0.312 56.468 56.100 0.093 0.000 1.018 207 R CB 0.322 30.682 30.300 0.100 0.000 0.945 207 R HN 0.678 nan 8.270 nan 0.000 0.479 208 W N 1.894 123.182 121.300 -0.020 0.000 2.600 208 W HA 0.319 4.980 4.660 0.000 0.000 0.325 208 W C -1.169 175.309 176.519 -0.067 0.000 1.034 208 W CA -0.521 56.802 57.345 -0.037 0.000 1.226 208 W CB 1.248 30.699 29.460 -0.015 0.000 1.379 208 W HN -0.208 nan 8.180 nan 0.000 0.466 209 Q N 4.472 123.889 119.800 -0.638 0.000 2.315 209 Q HA 0.553 4.893 4.340 0.000 0.000 0.273 209 Q C -1.033 174.378 176.000 -0.981 0.000 1.053 209 Q CA -0.491 54.938 55.803 -0.622 0.000 0.817 209 Q CB 2.215 30.796 28.738 -0.263 0.000 1.326 209 Q HN 0.556 nan 8.270 nan 0.000 0.423 210 S N 1.894 117.078 115.700 -0.859 0.000 2.671 210 S HA 0.842 5.312 4.470 0.000 0.000 0.299 210 S C -1.213 173.221 174.600 -0.277 0.000 1.116 210 S CA -0.534 57.220 58.200 -0.742 0.000 0.912 210 S CB 1.379 64.120 63.200 -0.765 0.000 1.130 210 S HN 0.643 nan 8.310 nan 0.000 0.501 211 Y N -0.912 119.235 120.300 -0.255 0.000 2.597 211 Y HA 0.866 5.417 4.550 0.000 0.000 0.340 211 Y C -1.864 174.066 175.900 0.050 0.000 1.097 211 Y CA -1.620 56.430 58.100 -0.083 0.000 1.037 211 Y CB 1.056 39.441 38.460 -0.126 0.000 1.305 211 Y HN 0.742 nan 8.280 nan 0.000 0.463 212 L N 3.210 124.594 121.223 0.268 0.000 2.439 212 L HA 0.796 5.136 4.340 0.000 0.000 0.270 212 L C -1.098 175.920 176.870 0.246 0.000 0.972 212 L CA -0.348 54.637 54.840 0.243 0.000 0.836 212 L CB 2.007 44.194 42.059 0.213 0.000 1.255 212 L HN 0.936 nan 8.230 nan 0.000 0.404 213 S N 2.036 117.871 115.700 0.225 0.000 2.538 213 S HA 0.696 5.166 4.470 0.000 0.000 0.288 213 S C -0.381 174.316 174.600 0.163 0.000 1.108 213 S CA -0.697 57.601 58.200 0.163 0.000 0.971 213 S CB 1.543 64.814 63.200 0.119 0.000 1.041 213 S HN 0.537 nan 8.310 nan 0.000 0.483 214 S N 3.036 118.832 115.700 0.160 0.000 2.562 214 S HA 0.194 4.664 4.470 0.000 0.000 0.281 214 S C 0.303 175.053 174.600 0.250 0.000 1.333 214 S CA -0.450 57.869 58.200 0.198 0.000 1.052 214 S CB 0.166 63.447 63.200 0.136 0.000 0.884 214 S HN 0.828 nan 8.310 nan 0.000 0.506 215 M N 4.077 123.894 119.600 0.362 0.000 2.217 215 M HA 0.099 4.580 4.480 0.000 0.000 0.352 215 M C -0.051 176.383 176.300 0.223 0.000 1.376 215 M CA 0.010 55.545 55.300 0.393 0.000 1.107 215 M CB -0.027 32.791 32.600 0.364 0.000 1.723 215 M HN 0.733 nan 8.290 nan 0.000 0.461 216 T N 1.907 116.576 114.554 0.192 0.000 2.936 216 T HA 0.343 4.693 4.350 0.000 0.000 0.282 216 T C 1.144 175.905 174.700 0.101 0.000 1.003 216 T CA -0.837 61.338 62.100 0.125 0.000 1.005 216 T CB 1.394 70.323 68.868 0.102 0.000 1.097 216 T HN 0.757 nan 8.240 nan 0.000 0.532 217 S N 1.084 116.828 115.700 0.073 0.000 2.412 217 S HA -0.297 4.173 4.470 0.000 0.000 0.246 217 S C 2.440 177.072 174.600 0.053 0.000 1.073 217 S CA 1.890 60.122 58.200 0.054 0.000 1.186 217 S CB -1.237 61.988 63.200 0.042 0.000 1.084 217 S HN 0.923 nan 8.310 nan 0.000 0.434 218 A N 1.547 124.405 122.820 0.062 0.000 1.852 218 A HA -0.265 4.056 4.320 0.000 0.000 0.217 218 A C 2.002 179.640 177.584 0.090 0.000 1.215 218 A CA 2.303 54.378 52.037 0.064 0.000 0.641 218 A CB -1.154 17.888 19.000 0.070 0.000 0.838 218 A HN 0.497 nan 8.150 nan 0.000 0.450 219 E N 0.041 120.335 120.200 0.157 0.000 2.147 219 E HA -0.159 4.191 4.350 0.000 0.000 0.199 219 E C 2.152 178.855 176.600 0.171 0.000 1.005 219 E CA 1.590 58.147 56.400 0.261 0.000 0.810 219 E CB -0.616 29.311 29.700 0.379 0.000 0.736 219 E HN 0.632 nan 8.360 nan 0.000 0.460 220 A N 1.218 124.063 122.820 0.041 0.000 1.845 220 A HA -0.210 4.110 4.320 0.000 0.000 0.215 220 A C 1.554 179.121 177.584 -0.029 0.000 1.195 220 A CA 1.445 53.451 52.037 -0.051 0.000 0.616 220 A CB -0.541 18.436 19.000 -0.037 0.000 0.832 220 A HN 0.229 nan 8.150 nan 0.000 0.443 221 E N 0.077 120.269 120.200 -0.012 0.000 2.385 221 E HA -0.003 4.348 4.350 0.000 0.000 0.201 221 E C 0.259 176.825 176.600 -0.055 0.000 1.250 221 E CA 0.291 56.673 56.400 -0.030 0.000 1.104 221 E CB -0.161 29.529 29.700 -0.017 0.000 1.174 221 E HN 0.734 nan 8.360 nan 0.000 0.461 222 E N -1.670 118.487 120.200 -0.072 0.000 2.617 222 E HA 0.031 4.381 4.350 0.000 0.000 0.208 222 E C 0.618 176.965 176.600 -0.422 0.000 0.888 222 E CA -0.034 56.242 56.400 -0.206 0.000 1.485 222 E CB 0.327 29.927 29.700 -0.166 0.000 1.482 222 E HN 0.300 nan 8.360 nan 0.000 0.813 223 W N 0.678 121.858 121.300 -0.200 0.000 2.998 223 W HA 0.328 4.988 4.660 0.000 0.000 0.336 223 W C 1.019 177.395 176.519 -0.237 0.000 1.112 223 W CA 0.463 57.657 57.345 -0.252 0.000 1.682 223 W CB 1.567 30.752 29.460 -0.459 0.000 1.065 223 W HN 0.149 nan 8.180 nan 0.000 0.570 224 G N 0.795 109.562 108.800 -0.054 0.000 2.145 224 G HA2 -0.135 3.825 3.960 0.000 0.000 0.176 224 G HA3 -0.135 3.825 3.960 0.000 0.000 0.176 224 G C -0.686 174.153 174.900 -0.101 0.000 1.013 224 G CA -0.310 44.748 45.100 -0.070 0.000 0.689 224 G HN -0.004 nan 8.290 nan 0.000 0.506 225 V N 1.406 121.239 119.914 -0.136 0.000 2.555 225 V HA 0.671 4.791 4.120 0.000 0.000 0.302 225 V C -0.114 175.930 176.094 -0.084 0.000 1.038 225 V CA -0.423 61.772 62.300 -0.175 0.000 0.887 225 V CB 1.987 33.570 31.823 -0.401 0.000 0.991 225 V HN 0.486 nan 8.190 nan 0.000 0.434 226 D N 1.584 121.965 120.400 -0.033 0.000 2.326 226 D HA 0.395 5.035 4.640 0.000 0.000 0.251 226 D C -0.195 176.129 176.300 0.040 0.000 1.023 226 D CA -0.728 53.273 54.000 0.002 0.000 0.966 226 D CB 0.777 41.583 40.800 0.009 0.000 1.156 226 D HN 0.412 nan 8.370 nan 0.000 0.494 227 D N -1.053 119.374 120.400 0.045 0.000 2.192 227 D HA 0.060 4.701 4.640 0.000 0.000 0.238 227 D C 0.397 176.758 176.300 0.101 0.000 1.348 227 D CA 1.506 55.547 54.000 0.067 0.000 0.938 227 D CB 0.067 40.898 40.800 0.050 0.000 1.256 227 D HN 0.773 nan 8.370 nan 0.000 0.529 228 D N -2.203 118.260 120.400 0.105 0.000 3.061 228 D HA -0.282 4.358 4.640 0.000 0.000 0.220 228 D C 0.546 176.997 176.300 0.251 0.000 1.184 228 D CA 1.093 55.174 54.000 0.135 0.000 0.922 228 D CB -0.657 40.209 40.800 0.110 0.000 1.119 228 D HN 0.284 nan 8.370 nan 0.000 0.400 229 Q N -1.440 118.527 119.800 0.279 0.000 2.215 229 Q HA 0.191 4.531 4.340 0.000 0.000 0.257 229 Q C 1.828 178.142 176.000 0.523 0.000 0.792 229 Q CA 0.171 56.275 55.803 0.502 0.000 0.958 229 Q CB 0.208 29.146 28.738 0.333 0.000 1.158 229 Q HN 0.442 nan 8.270 nan 0.000 0.490 230 R N 1.503 122.175 120.500 0.286 0.000 2.139 230 R HA -0.177 4.164 4.340 0.000 0.000 0.243 230 R C 2.139 178.598 176.300 0.266 0.000 1.145 230 R CA 1.849 58.103 56.100 0.257 0.000 0.976 230 R CB -0.511 29.877 30.300 0.146 0.000 0.866 230 R HN 0.221 nan 8.270 nan 0.000 0.449 231 R N 0.378 120.932 120.500 0.090 0.000 2.241 231 R HA -0.087 4.253 4.340 0.000 0.000 0.224 231 R C 1.006 177.180 176.300 -0.210 0.000 1.101 231 R CA 1.371 57.402 56.100 -0.115 0.000 0.995 231 R CB -0.403 29.707 30.300 -0.316 0.000 0.870 231 R HN 0.186 nan 8.270 nan 0.000 0.463 232 F N -0.122 119.885 119.950 0.096 0.000 2.797 232 F HA 0.332 4.860 4.527 0.001 0.000 0.302 232 F C -0.096 175.467 175.800 -0.394 0.000 1.130 232 F CA -0.274 57.638 58.000 -0.147 0.000 1.387 232 F CB 0.264 39.103 39.000 -0.269 0.000 1.107 232 F HN -0.151 nan 8.300 nan 0.000 0.577 233 F N -0.485 119.612 119.950 0.246 0.000 2.576 233 F HA 0.646 5.174 4.527 0.000 0.000 0.313 233 F C -0.288 175.725 175.800 0.356 0.000 1.078 233 F CA -1.873 56.300 58.000 0.288 0.000 0.921 233 F CB 1.957 41.062 39.000 0.175 0.000 1.232 233 F HN -0.359 nan 8.300 nan 0.000 0.459 234 V N 0.039 120.327 119.914 0.623 0.000 3.012 234 V HA 0.751 4.871 4.120 0.000 0.000 0.307 234 V C -1.268 174.951 176.094 0.207 0.000 1.166 234 V CA -1.264 61.284 62.300 0.413 0.000 0.974 234 V CB 2.077 34.071 31.823 0.285 0.000 1.040 234 V HN 0.846 nan 8.190 nan 0.000 0.428 235 R N 2.944 123.342 120.500 -0.170 0.000 2.514 235 R HA 0.789 5.129 4.340 0.000 0.000 0.301 235 R C -1.485 174.690 176.300 -0.208 0.000 0.962 235 R CA -0.437 55.295 56.100 -0.613 0.000 0.882 235 R CB 2.133 31.692 30.300 -1.234 0.000 1.143 235 R HN 0.758 nan 8.270 nan 0.000 0.452 236 F N 1.053 120.721 119.950 -0.470 0.000 2.541 236 F HA 0.816 5.343 4.527 0.000 0.000 0.331 236 F C -0.290 175.139 175.800 -0.619 0.000 1.057 236 F CA -0.310 57.429 58.000 -0.435 0.000 0.975 236 F CB 2.371 41.302 39.000 -0.116 0.000 1.246 236 F HN 0.877 nan 8.300 nan 0.000 0.484 237 G N 1.455 109.116 108.800 -1.897 0.000 2.361 237 G HA2 0.406 4.366 3.960 0.000 0.000 0.299 237 G HA3 0.406 4.366 3.960 0.000 0.000 0.299 237 G C -2.505 171.628 174.900 -1.278 0.000 1.544 237 G CA -0.831 43.489 45.100 -1.299 0.000 0.860 237 G HN 0.623 nan 8.290 nan 0.000 0.610 238 V N 1.620 121.174 119.914 -0.600 0.000 2.389 238 V HA 0.388 4.509 4.120 0.000 0.000 0.264 238 V C 1.498 177.436 176.094 -0.260 0.000 1.049 238 V CA 0.736 62.707 62.300 -0.549 0.000 0.932 238 V CB 1.015 32.610 31.823 -0.380 0.000 1.011 238 V HN 0.955 nan 8.190 nan 0.000 0.475 239 S N 4.052 119.638 115.700 -0.190 0.000 2.461 239 S HA 0.081 4.552 4.470 0.000 0.000 0.228 239 S C 0.676 175.194 174.600 -0.136 0.000 1.005 239 S CA 0.674 58.859 58.200 -0.024 0.000 0.942 239 S CB -0.059 63.179 63.200 0.063 0.000 0.776 239 S HN 0.754 nan 8.310 nan 0.000 0.514 240 K N -0.231 120.021 120.400 -0.248 0.000 2.575 240 K HA 0.575 4.896 4.320 0.000 0.000 0.255 240 K C -1.672 174.789 176.600 -0.232 0.000 0.953 240 K CA -0.318 55.854 56.287 -0.193 0.000 0.840 240 K CB 1.439 33.853 32.500 -0.143 0.000 1.303 240 K HN 0.151 nan 8.250 nan 0.000 0.438 241 A N 2.500 125.245 122.820 -0.125 0.000 2.588 241 A HA 0.533 4.854 4.320 0.000 0.000 0.290 241 A C -0.952 176.560 177.584 -0.120 0.000 1.136 241 A CA -0.659 51.358 52.037 -0.034 0.000 0.681 241 A CB 1.406 20.438 19.000 0.052 0.000 1.282 241 A HN 0.800 nan 8.150 nan 0.000 0.421 242 N N -1.671 116.870 118.700 -0.264 0.000 2.325 242 N HA 0.189 4.929 4.740 0.000 0.000 0.220 242 N C -1.142 173.990 175.510 -0.630 0.000 1.176 242 N CA 0.845 53.532 53.050 -0.605 0.000 0.861 242 N CB 0.689 38.516 38.487 -1.099 0.000 1.230 242 N HN 0.624 nan 8.380 nan 0.000 0.479 243 Y N 0.258 120.661 120.300 0.172 0.000 2.499 243 Y HA 0.651 5.201 4.550 0.000 0.000 0.347 243 Y C 0.890 176.915 175.900 0.208 0.000 0.987 243 Y CA -1.018 57.205 58.100 0.205 0.000 1.044 243 Y CB 1.776 40.386 38.460 0.251 0.000 1.245 243 Y HN 0.112 nan 8.280 nan 0.000 0.461 244 G N 0.312 109.293 108.800 0.302 0.000 2.663 244 G HA2 0.330 4.290 3.960 0.000 0.000 0.686 244 G HA3 0.330 4.290 3.960 0.000 0.000 0.686 244 G C -0.856 174.068 174.900 0.041 0.000 1.288 244 G CA -0.756 44.396 45.100 0.085 0.000 0.836 244 G HN 1.167 nan 8.290 nan 0.000 0.584 245 A N 1.116 123.937 122.820 0.001 0.000 2.477 245 A HA 0.688 5.008 4.320 0.000 0.000 0.246 245 A C -1.203 176.403 177.584 0.036 0.000 1.078 245 A CA -0.204 51.846 52.037 0.021 0.000 0.770 245 A CB -0.362 18.648 19.000 0.016 0.000 1.011 245 A HN 0.749 nan 8.150 nan 0.000 0.494 246 P HA 0.045 nan 4.420 nan 0.000 0.264 246 P C -0.769 176.584 177.300 0.090 0.000 1.179 246 P CA 0.529 63.659 63.100 0.050 0.000 0.763 246 P CB 0.128 31.838 31.700 0.017 0.000 0.806 247 F N 3.035 122.950 119.950 -0.059 0.000 2.361 247 F HA 0.559 5.087 4.527 0.000 0.000 0.364 247 F C 0.117 175.863 175.800 -0.090 0.000 1.120 247 F CA -0.966 56.996 58.000 -0.063 0.000 1.102 247 F CB 0.453 39.417 39.000 -0.060 0.000 1.183 247 F HN 0.351 nan 8.300 nan 0.000 0.476 248 A N 4.825 127.307 122.820 -0.564 0.000 2.511 248 A HA 0.144 4.464 4.320 0.000 0.000 0.242 248 A C 0.093 177.298 177.584 -0.633 0.000 1.069 248 A CA -0.338 51.416 52.037 -0.471 0.000 0.763 248 A CB -0.145 18.646 19.000 -0.347 0.000 1.001 248 A HN 0.786 nan 8.150 nan 0.000 0.498 249 D N 0.601 120.783 120.400 -0.364 0.000 2.364 249 D HA 0.335 4.975 4.640 0.000 0.000 0.236 249 D C 0.466 176.494 176.300 -0.452 0.000 1.221 249 D CA 0.950 54.722 54.000 -0.380 0.000 0.891 249 D CB 0.329 40.958 40.800 -0.285 0.000 1.190 249 D HN 0.530 nan 8.370 nan 0.000 0.449 250 R N 0.050 120.231 120.500 -0.531 0.000 2.698 250 R HA 0.407 4.747 4.340 0.000 0.000 0.275 250 R C -1.135 174.691 176.300 -0.788 0.000 1.001 250 R CA -0.850 54.895 56.100 -0.592 0.000 0.896 250 R CB 1.579 31.514 30.300 -0.609 0.000 1.218 250 R HN 0.404 nan 8.270 nan 0.000 0.462 251 W N 2.116 123.106 121.300 -0.516 0.000 2.520 251 W HA 0.501 5.161 4.660 0.000 0.000 0.323 251 W C -0.568 175.790 176.519 -0.268 0.000 1.062 251 W CA -0.247 56.886 57.345 -0.352 0.000 1.215 251 W CB 1.130 30.395 29.460 -0.324 0.000 1.340 251 W HN 0.338 nan 8.180 nan 0.000 0.516 252 F N 2.341 122.513 119.950 0.370 0.000 2.551 252 F HA 0.474 5.001 4.527 0.000 0.000 0.316 252 F C 0.248 176.176 175.800 0.212 0.000 1.089 252 F CA -1.490 56.641 58.000 0.218 0.000 0.915 252 F CB 1.900 40.954 39.000 0.090 0.000 1.186 252 F HN 0.078 nan 8.300 nan 0.000 0.456 253 R N 2.889 123.575 120.500 0.310 0.000 2.346 253 R HA 0.394 4.734 4.340 0.000 0.000 0.311 253 R C -0.550 175.829 176.300 0.132 0.000 0.983 253 R CA -0.773 55.310 56.100 -0.029 0.000 0.880 253 R CB 1.199 31.453 30.300 -0.076 0.000 1.100 253 R HN 0.739 nan 8.270 nan 0.000 0.453 254 R N 4.227 124.753 120.500 0.044 0.000 2.248 254 R HA 0.114 4.454 4.340 0.000 0.000 0.337 254 R C -0.304 176.126 176.300 0.216 0.000 1.085 254 R CA -0.088 56.081 56.100 0.114 0.000 0.934 254 R CB 0.109 30.448 30.300 0.066 0.000 1.034 254 R HN 0.710 nan 8.270 nan 0.000 0.465 255 H N 1.285 120.355 119.070 0.000 0.000 2.344 255 H HA 0.072 4.628 4.556 0.000 0.000 0.333 255 H C -0.111 175.259 175.328 0.070 0.000 1.607 255 H CA -0.945 55.127 56.048 0.041 0.000 1.455 255 H CB 0.736 30.535 29.762 0.062 0.000 1.716 255 H HN 0.530 nan 8.280 nan 0.000 0.646 256 D N -0.361 120.176 120.400 0.229 0.000 2.423 256 D HA 0.015 4.655 4.640 0.000 0.000 0.238 256 D C 1.324 177.712 176.300 0.147 0.000 1.142 256 D CA 1.309 55.404 54.000 0.159 0.000 0.884 256 D CB 0.956 41.832 40.800 0.127 0.000 1.199 256 D HN 0.885 nan 8.370 nan 0.000 0.438 257 G N 1.130 110.000 108.800 0.116 0.000 2.304 257 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 257 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 257 G C 1.042 175.985 174.900 0.071 0.000 1.014 257 G CA 0.520 45.682 45.100 0.104 0.000 0.619 257 G HN 1.351 nan 8.290 nan 0.000 0.525 258 G N -1.969 106.869 108.800 0.064 0.000 2.218 258 G HA2 0.031 3.991 3.960 0.000 0.000 0.216 258 G HA3 0.031 3.991 3.960 0.000 0.000 0.216 258 G C 0.635 175.516 174.900 -0.031 0.000 0.994 258 G CA 0.535 45.651 45.100 0.026 0.000 0.637 258 G HN 1.683 nan 8.290 nan 0.000 0.505 259 V N 2.092 121.966 119.914 -0.067 0.000 2.752 259 V HA 0.208 4.328 4.120 0.000 0.000 0.306 259 V C 1.070 176.987 176.094 -0.295 0.000 1.099 259 V CA 0.832 62.988 62.300 -0.240 0.000 1.240 259 V CB 0.855 32.433 31.823 -0.409 0.000 0.887 259 V HN 0.383 nan 8.190 nan 0.000 0.499 260 L N 6.171 127.158 121.223 -0.393 0.000 2.307 260 L HA 0.629 4.969 4.340 0.000 0.000 0.284 260 L C 0.004 176.544 176.870 -0.550 0.000 1.023 260 L CA -0.528 54.062 54.840 -0.416 0.000 0.810 260 L CB 1.375 43.136 42.059 -0.498 0.000 1.231 260 L HN 0.612 nan 8.230 nan 0.000 0.423 261 K N 2.692 122.857 120.400 -0.392 0.000 2.443 261 K HA 0.450 4.770 4.320 0.000 0.000 0.251 261 K C -2.130 174.557 176.600 0.144 0.000 0.972 261 K CA -1.761 54.373 56.287 -0.254 0.000 0.833 261 K CB 2.338 34.626 32.500 -0.352 0.000 1.317 261 K HN 0.081 nan 8.250 nan 0.000 0.441 262 P HA -0.349 nan 4.420 nan 0.000 0.207 262 P C -0.161 177.359 177.300 0.367 0.000 0.954 262 P CA 2.081 65.430 63.100 0.415 0.000 0.990 262 P CB 0.019 31.864 31.700 0.241 0.000 0.721 263 A N 0.000 122.982 122.820 0.270 0.000 2.254 263 A HA 0.000 4.320 4.320 0.000 0.000 0.244 263 A CA 0.000 52.201 52.037 0.273 0.000 0.836 263 A CB 0.000 19.184 19.000 0.307 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486