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 2c38_1_D DATA FIRST_RESID 2 DATA SEQUENCE REMLQVERPK LILDDGKRTD GRKPDELRSI KIELGVLKNA DGSAIFEMGN DATA SEQUENCE TKAIAAVYGP KEMHPRHLSL PDRAVLRVRY HMTPFSTDER KNPAPSRREI DATA SEQUENCE ELSKVIREAL ESAVLVELFP RTAIDVFTEI LQADAGSRLV SLMAASLALA DATA SEQUENCE DAGIPMRDLI AGVAVGKADG VIILDLNETE DMWGEADMPI AMMPSLNQVT DATA SEQUENCE LFQLNGSMTP DEFRQAFDLA VKGINIIYNL EREALKSKYV EFKEEGV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.000 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.301 30.300 0.001 0.000 0.687 3 E N 0.569 120.769 120.200 -0.000 0.000 4.521 3 E HA 0.501 4.852 4.350 0.002 0.000 0.562 3 E C 1.105 177.703 176.600 -0.002 0.000 1.127 3 E CA 0.938 57.338 56.400 -0.001 0.000 3.733 3 E CB -0.182 29.518 29.700 -0.001 0.000 1.950 3 E HN 0.663 nan 8.360 nan 0.000 0.434 4 M N 1.469 121.067 119.600 -0.003 0.000 3.663 4 M HA 0.257 4.738 4.480 0.002 0.000 0.198 4 M C -0.021 176.275 176.300 -0.005 0.000 1.365 4 M CA -0.060 55.238 55.300 -0.004 0.000 1.595 4 M CB -1.215 31.382 32.600 -0.004 0.000 1.120 4 M HN 0.469 nan 8.290 nan 0.000 0.522 5 L N -0.983 120.238 121.223 -0.005 0.000 2.305 5 L HA 0.561 4.902 4.340 0.002 0.000 0.281 5 L C -0.398 176.467 176.870 -0.008 0.000 1.085 5 L CA -0.381 54.456 54.840 -0.005 0.000 0.813 5 L CB 0.837 42.894 42.059 -0.003 0.000 1.157 5 L HN 0.360 nan 8.230 nan 0.000 0.436 6 Q N 2.450 122.243 119.800 -0.012 0.000 2.397 6 Q HA 0.513 4.854 4.340 0.002 0.000 0.275 6 Q C -1.164 174.822 176.000 -0.023 0.000 1.090 6 Q CA -0.999 54.793 55.803 -0.018 0.000 0.809 6 Q CB 2.990 31.714 28.738 -0.023 0.000 1.362 6 Q HN 0.746 nan 8.270 nan 0.000 0.431 7 V N 1.367 121.264 119.914 -0.028 0.000 2.740 7 V HA 0.161 4.282 4.120 0.002 0.000 0.303 7 V C 1.295 177.352 176.094 -0.061 0.000 1.054 7 V CA 0.995 63.274 62.300 -0.034 0.000 1.106 7 V CB 0.509 32.312 31.823 -0.034 0.000 0.957 7 V HN 1.056 nan 8.190 nan 0.000 0.486 8 E N 3.210 123.375 120.200 -0.058 0.000 2.385 8 E HA 0.001 4.352 4.350 0.002 0.000 0.194 8 E C 1.349 177.819 176.600 -0.217 0.000 1.013 8 E CA 0.407 56.753 56.400 -0.091 0.000 0.866 8 E CB 0.076 29.757 29.700 -0.032 0.000 0.832 8 E HN 0.735 nan 8.360 nan 0.000 0.500 9 R N 1.542 121.903 120.500 -0.231 0.000 2.267 9 R HA 0.282 4.623 4.340 0.002 0.000 0.319 9 R C -2.455 173.586 176.300 -0.432 0.000 1.067 9 R CA -1.557 54.260 56.100 -0.472 0.000 0.936 9 R CB 0.362 30.564 30.300 -0.165 0.000 1.006 9 R HN 0.022 nan 8.270 nan 0.000 0.452 10 P HA 0.015 nan 4.420 nan 0.000 0.268 10 P C -0.941 176.209 177.300 -0.249 0.000 1.205 10 P CA -0.082 62.772 63.100 -0.411 0.000 0.771 10 P CB 0.504 31.899 31.700 -0.509 0.000 0.858 11 K N 2.488 122.801 120.400 -0.145 0.000 2.350 11 K HA 0.138 4.459 4.320 0.002 0.000 0.279 11 K C 0.894 177.464 176.600 -0.050 0.000 1.027 11 K CA 0.169 56.409 56.287 -0.077 0.000 0.969 11 K CB 0.504 32.971 32.500 -0.055 0.000 0.954 11 K HN 0.491 nan 8.250 nan 0.000 0.474 12 L N 2.339 123.553 121.223 -0.015 0.000 2.537 12 L HA 0.182 4.523 4.340 0.002 0.000 0.224 12 L C 0.459 177.339 176.870 0.016 0.000 1.065 12 L CA 0.182 55.030 54.840 0.014 0.000 0.860 12 L CB 0.352 42.440 42.059 0.047 0.000 1.086 12 L HN 0.398 nan 8.230 nan 0.000 0.482 13 I N 1.560 122.136 120.570 0.011 0.000 2.354 13 I HA 0.292 4.463 4.170 0.002 0.000 0.286 13 I C 0.204 176.323 176.117 0.003 0.000 1.007 13 I CA -0.069 61.238 61.300 0.011 0.000 1.167 13 I CB 1.042 39.051 38.000 0.015 0.000 1.320 13 I HN 0.053 nan 8.210 nan 0.000 0.458 14 L N 3.282 124.506 121.223 0.002 0.000 2.793 14 L HA 0.482 4.823 4.340 0.002 0.000 0.188 14 L C 0.381 177.251 176.870 -0.001 0.000 1.949 14 L CA -0.860 53.978 54.840 -0.003 0.000 2.556 14 L CB 0.176 42.233 42.059 -0.005 0.000 2.898 14 L HN 0.346 nan 8.230 nan 0.000 0.621 15 D N -0.134 120.265 120.400 -0.002 0.000 2.382 15 D HA 0.099 4.740 4.640 0.002 0.000 0.245 15 D C -0.260 176.040 176.300 0.001 0.000 1.120 15 D CA 0.282 54.281 54.000 -0.001 0.000 0.890 15 D CB 0.351 41.149 40.800 -0.003 0.000 1.201 15 D HN 0.401 nan 8.370 nan 0.000 0.433 16 D N 1.455 121.856 120.400 0.002 0.000 3.582 16 D HA -0.182 4.459 4.640 0.002 0.000 0.258 16 D C 1.040 177.343 176.300 0.005 0.000 1.930 16 D CA 1.216 55.218 54.000 0.003 0.000 1.144 16 D CB -0.802 40.000 40.800 0.003 0.000 0.858 16 D HN 0.567 nan 8.370 nan 0.000 1.045 17 G N -0.007 108.797 108.800 0.007 0.000 2.708 17 G HA2 -0.049 3.912 3.960 0.002 0.000 0.210 17 G HA3 -0.049 3.912 3.960 0.002 0.000 0.210 17 G C 0.538 175.445 174.900 0.011 0.000 1.141 17 G CA 0.749 45.855 45.100 0.010 0.000 0.788 17 G HN 0.245 nan 8.290 nan 0.000 0.531 18 K N 0.403 120.809 120.400 0.009 0.000 2.144 18 K HA 0.455 4.776 4.320 0.002 0.000 0.270 18 K C 0.642 177.249 176.600 0.013 0.000 1.005 18 K CA -0.490 55.804 56.287 0.011 0.000 0.932 18 K CB 1.297 33.801 32.500 0.008 0.000 1.021 18 K HN 0.066 nan 8.250 nan 0.000 0.462 19 R N -0.228 120.283 120.500 0.017 0.000 2.519 19 R HA 0.119 4.460 4.340 0.002 0.000 0.244 19 R C 1.546 177.857 176.300 0.019 0.000 1.241 19 R CA -0.161 55.952 56.100 0.022 0.000 1.120 19 R CB 0.238 30.555 30.300 0.030 0.000 1.333 19 R HN 0.768 nan 8.270 nan 0.000 0.587 20 T N -1.291 113.278 114.554 0.025 0.000 2.833 20 T HA -0.147 4.204 4.350 0.002 0.000 0.269 20 T C 1.052 175.766 174.700 0.023 0.000 1.054 20 T CA 1.531 63.644 62.100 0.023 0.000 1.135 20 T CB -0.314 68.574 68.868 0.033 0.000 0.869 20 T HN 0.687 nan 8.240 nan 0.000 0.466 21 D N 0.850 121.266 120.400 0.028 0.000 2.328 21 D HA 0.273 4.914 4.640 0.002 0.000 0.221 21 D C 1.517 177.827 176.300 0.018 0.000 1.072 21 D CA 0.319 54.334 54.000 0.025 0.000 0.850 21 D CB -0.673 40.146 40.800 0.031 0.000 0.922 21 D HN 0.573 nan 8.370 nan 0.000 0.516 22 G N 0.417 109.226 108.800 0.015 0.000 2.143 22 G HA2 -0.318 3.643 3.960 0.002 0.000 0.249 22 G HA3 -0.318 3.643 3.960 0.002 0.000 0.249 22 G C 0.214 175.120 174.900 0.011 0.000 0.981 22 G CA -0.180 44.926 45.100 0.010 0.000 0.665 22 G HN 0.440 nan 8.290 nan 0.000 0.528 23 R N 0.388 120.898 120.500 0.017 0.000 2.459 23 R HA 0.469 4.810 4.340 0.002 0.000 0.281 23 R C 0.718 177.030 176.300 0.021 0.000 1.050 23 R CA -0.414 55.698 56.100 0.020 0.000 1.055 23 R CB 0.746 31.064 30.300 0.030 0.000 1.045 23 R HN 0.216 nan 8.270 nan 0.000 0.495 24 K N 2.491 122.903 120.400 0.021 0.000 2.180 24 K HA 0.070 4.391 4.320 0.002 0.000 0.251 24 K C -1.622 174.994 176.600 0.026 0.000 1.014 24 K CA -1.492 54.807 56.287 0.021 0.000 0.913 24 K CB 0.519 33.030 32.500 0.019 0.000 1.008 24 K HN 0.261 nan 8.250 nan 0.000 0.490 25 P HA -0.185 nan 4.420 nan 0.000 0.220 25 P C -0.100 177.218 177.300 0.030 0.000 1.144 25 P CA 1.379 64.495 63.100 0.027 0.000 0.800 25 P CB 0.116 31.831 31.700 0.024 0.000 0.772 26 D N -1.676 118.743 120.400 0.030 0.000 2.643 26 D HA 0.063 4.705 4.640 0.002 0.000 0.244 26 D C -0.218 176.110 176.300 0.047 0.000 1.257 26 D CA -0.070 53.950 54.000 0.034 0.000 0.831 26 D CB -0.046 40.770 40.800 0.027 0.000 1.043 26 D HN 0.161 nan 8.370 nan 0.000 0.488 27 E N 0.723 120.954 120.200 0.052 0.000 2.171 27 E HA 0.407 4.758 4.350 0.002 0.000 0.271 27 E C -0.162 176.492 176.600 0.090 0.000 0.916 27 E CA -0.846 55.596 56.400 0.070 0.000 0.774 27 E CB 2.694 32.424 29.700 0.051 0.000 1.128 27 E HN 0.133 nan 8.360 nan 0.000 0.403 28 L N 2.649 123.956 121.223 0.140 0.000 2.436 28 L HA 0.326 4.667 4.340 0.002 0.000 0.265 28 L C 0.957 177.931 176.870 0.173 0.000 1.168 28 L CA -0.301 54.642 54.840 0.172 0.000 0.815 28 L CB 0.466 42.671 42.059 0.243 0.000 1.109 28 L HN 0.352 nan 8.230 nan 0.000 0.462 29 R N 0.317 120.909 120.500 0.153 0.000 2.649 29 R HA 0.178 4.519 4.340 0.002 0.000 0.270 29 R C 0.026 176.432 176.300 0.177 0.000 1.105 29 R CA -0.480 55.697 56.100 0.128 0.000 1.193 29 R CB 0.637 31.001 30.300 0.107 0.000 1.120 29 R HN 0.734 nan 8.270 nan 0.000 0.561 30 S N 1.031 116.796 115.700 0.109 0.000 2.516 30 S HA 0.187 4.658 4.470 0.002 0.000 0.282 30 S C 0.268 174.969 174.600 0.168 0.000 1.286 30 S CA -0.419 57.841 58.200 0.100 0.000 1.066 30 S CB 0.036 63.244 63.200 0.015 0.000 0.884 30 S HN 0.329 nan 8.310 nan 0.000 0.491 31 I N 2.636 123.365 120.570 0.265 0.000 2.392 31 I HA 0.487 4.658 4.170 0.002 0.000 0.295 31 I C 0.209 176.321 176.117 -0.010 0.000 0.985 31 I CA -0.432 60.953 61.300 0.142 0.000 1.221 31 I CB 1.618 39.694 38.000 0.126 0.000 1.366 31 I HN 0.647 nan 8.210 nan 0.000 0.467 32 K N 7.385 127.696 120.400 -0.149 0.000 2.565 32 K HA 0.637 4.958 4.320 0.002 0.000 0.249 32 K C -1.803 174.591 176.600 -0.344 0.000 0.958 32 K CA -0.453 55.709 56.287 -0.209 0.000 0.806 32 K CB 1.635 34.088 32.500 -0.079 0.000 1.194 32 K HN 0.539 nan 8.250 nan 0.000 0.434 33 I N 3.423 123.761 120.570 -0.387 0.000 2.545 33 I HA 0.365 4.536 4.170 0.002 0.000 0.292 33 I C -0.862 175.189 176.117 -0.111 0.000 1.040 33 I CA -0.680 60.407 61.300 -0.355 0.000 1.068 33 I CB 2.228 39.955 38.000 -0.454 0.000 1.251 33 I HN 0.636 nan 8.210 nan 0.000 0.424 34 E N 5.671 125.886 120.200 0.025 0.000 2.335 34 E HA 0.622 4.973 4.350 0.002 0.000 0.280 34 E C -1.958 174.690 176.600 0.080 0.000 0.918 34 E CA -0.897 55.590 56.400 0.145 0.000 0.765 34 E CB 2.277 32.156 29.700 0.299 0.000 1.218 34 E HN 0.216 nan 8.360 nan 0.000 0.425 35 L N 1.301 122.564 121.223 0.067 0.000 2.365 35 L HA 0.600 4.941 4.340 0.002 0.000 0.267 35 L C 1.245 178.131 176.870 0.027 0.000 1.033 35 L CA 0.801 55.666 54.840 0.041 0.000 0.802 35 L CB 1.151 43.229 42.059 0.031 0.000 1.267 35 L HN 0.966 nan 8.230 nan 0.000 0.457 36 G N 0.660 109.467 108.800 0.013 0.000 2.356 36 G HA2 -0.224 3.737 3.960 0.002 0.000 0.296 36 G HA3 -0.224 3.737 3.960 0.002 0.000 0.296 36 G C 0.668 175.567 174.900 -0.001 0.000 1.022 36 G CA 0.622 45.721 45.100 -0.001 0.000 0.961 36 G HN 0.556 nan 8.290 nan 0.000 0.510 37 V N -0.752 119.166 119.914 0.006 0.000 3.235 37 V HA 0.387 4.509 4.120 0.002 0.000 0.259 37 V C 1.270 177.367 176.094 0.005 0.000 1.133 37 V CA 1.066 63.370 62.300 0.006 0.000 1.128 37 V CB -0.000 31.835 31.823 0.020 0.000 0.757 37 V HN 0.412 nan 8.190 nan 0.000 0.469 38 L N 0.417 121.640 121.223 0.001 0.000 2.296 38 L HA 0.434 4.775 4.340 0.002 0.000 0.286 38 L C 1.057 177.923 176.870 -0.007 0.000 1.023 38 L CA -0.564 54.278 54.840 0.002 0.000 0.812 38 L CB 1.524 43.586 42.059 0.006 0.000 1.223 38 L HN -0.080 nan 8.230 nan 0.000 0.421 39 K N 1.283 121.686 120.400 0.004 0.000 2.026 39 K HA -0.069 4.252 4.320 0.002 0.000 0.208 39 K C 1.547 178.153 176.600 0.011 0.000 1.048 39 K CA 1.505 57.795 56.287 0.005 0.000 0.929 39 K CB 0.003 32.509 32.500 0.011 0.000 0.713 39 K HN 0.488 nan 8.250 nan 0.000 0.439 40 N N 0.124 118.845 118.700 0.035 0.000 2.416 40 N HA 0.025 4.766 4.740 0.002 0.000 0.177 40 N C 0.151 175.709 175.510 0.080 0.000 1.036 40 N CA 0.390 53.488 53.050 0.081 0.000 0.901 40 N CB 0.130 38.690 38.487 0.122 0.000 0.976 40 N HN 0.110 nan 8.380 nan 0.000 0.444 41 A N 1.002 123.779 122.820 -0.071 0.000 2.366 41 A HA 0.084 4.406 4.320 0.002 0.000 0.249 41 A C 0.760 178.156 177.584 -0.312 0.000 1.084 41 A CA -0.137 51.623 52.037 -0.462 0.000 0.794 41 A CB 0.474 19.227 19.000 -0.411 0.000 1.034 41 A HN 0.034 nan 8.150 nan 0.000 0.491 42 D N 0.318 120.472 120.400 -0.410 0.000 2.234 42 D HA 0.159 4.800 4.640 0.002 0.000 0.205 42 D C 0.803 177.013 176.300 -0.150 0.000 0.962 42 D CA 1.785 55.670 54.000 -0.191 0.000 0.855 42 D CB 0.231 40.947 40.800 -0.141 0.000 0.951 42 D HN 0.709 nan 8.370 nan 0.000 0.500 43 G N -0.575 108.112 108.800 -0.187 0.000 2.759 43 G HA2 0.498 4.459 3.960 0.002 0.000 0.297 43 G HA3 0.498 4.459 3.960 0.002 0.000 0.297 43 G C -1.172 173.669 174.900 -0.099 0.000 1.434 43 G CA -0.459 44.577 45.100 -0.107 0.000 0.980 43 G HN 0.027 nan 8.290 nan 0.000 0.531 44 S N -0.730 114.942 115.700 -0.046 0.000 2.564 44 S HA 0.953 5.424 4.470 0.002 0.000 0.274 44 S C -0.542 174.071 174.600 0.023 0.000 1.124 44 S CA -0.445 57.746 58.200 -0.014 0.000 0.869 44 S CB 2.146 65.337 63.200 -0.016 0.000 1.105 44 S HN 2.289 nan 8.310 nan 0.000 0.472 45 A N 1.213 124.064 122.820 0.051 0.000 2.566 45 A HA 0.736 5.057 4.320 0.002 0.000 0.297 45 A C -1.433 176.215 177.584 0.105 0.000 1.059 45 A CA -0.723 51.361 52.037 0.079 0.000 0.691 45 A CB 0.871 19.932 19.000 0.102 0.000 1.282 45 A HN 0.832 nan 8.150 nan 0.000 0.401 46 I N 1.659 122.292 120.570 0.105 0.000 2.354 46 I HA 0.475 4.646 4.170 0.002 0.000 0.292 46 I C -0.914 175.294 176.117 0.151 0.000 0.989 46 I CA -0.338 61.038 61.300 0.127 0.000 1.188 46 I CB 1.518 39.577 38.000 0.099 0.000 1.342 46 I HN 0.670 nan 8.210 nan 0.000 0.457 47 F N 5.356 125.339 119.950 0.053 0.000 2.520 47 F HA 0.474 5.002 4.527 0.002 0.000 0.322 47 F C -0.446 175.385 175.800 0.051 0.000 1.103 47 F CA -0.368 57.660 58.000 0.048 0.000 0.926 47 F CB 1.487 40.513 39.000 0.043 0.000 1.154 47 F HN 0.413 nan 8.300 nan 0.000 0.453 48 E N 6.950 127.326 120.200 0.295 0.000 2.241 48 E HA 0.355 4.706 4.350 0.002 0.000 0.263 48 E C -1.052 175.732 176.600 0.307 0.000 0.882 48 E CA -0.736 55.823 56.400 0.266 0.000 0.769 48 E CB 2.514 32.285 29.700 0.119 0.000 1.185 48 E HN 0.535 nan 8.360 nan 0.000 0.415 49 M N 2.418 122.205 119.600 0.312 0.000 2.125 49 M HA 0.318 4.799 4.480 0.002 0.000 0.321 49 M C 0.804 177.197 176.300 0.155 0.000 0.983 49 M CA -0.102 55.345 55.300 0.245 0.000 0.934 49 M CB 1.545 34.283 32.600 0.230 0.000 1.542 49 M HN 0.891 nan 8.290 nan 0.000 0.424 50 G N 3.793 112.670 108.800 0.128 0.000 2.690 50 G HA2 -0.359 3.602 3.960 0.002 0.000 0.334 50 G HA3 -0.359 3.602 3.960 0.002 0.000 0.334 50 G C 0.533 175.484 174.900 0.086 0.000 1.250 50 G CA 0.794 45.949 45.100 0.092 0.000 0.994 50 G HN 0.734 nan 8.290 nan 0.000 0.549 51 N N 1.254 120.000 118.700 0.077 0.000 2.236 51 N HA 0.156 4.897 4.740 0.002 0.000 0.196 51 N C 0.409 175.967 175.510 0.079 0.000 1.114 51 N CA 0.947 54.041 53.050 0.072 0.000 0.859 51 N CB 0.364 38.888 38.487 0.060 0.000 0.982 51 N HN 0.529 nan 8.380 nan 0.000 0.493 52 T N 1.653 116.259 114.554 0.087 0.000 2.737 52 T HA 0.273 4.624 4.350 0.002 0.000 0.296 52 T C 0.198 174.968 174.700 0.118 0.000 0.922 52 T CA 0.006 62.160 62.100 0.089 0.000 1.079 52 T CB 0.708 69.623 68.868 0.078 0.000 0.892 52 T HN -0.035 nan 8.240 nan 0.000 0.514 53 K N 2.138 122.601 120.400 0.105 0.000 2.579 53 K HA 0.650 4.971 4.320 0.002 0.000 0.250 53 K C -0.801 175.862 176.600 0.105 0.000 0.952 53 K CA -0.640 55.722 56.287 0.125 0.000 0.857 53 K CB 2.119 34.686 32.500 0.110 0.000 1.123 53 K HN 0.636 nan 8.250 nan 0.000 0.433 54 A N 3.439 126.335 122.820 0.127 0.000 2.356 54 A HA 0.758 5.079 4.320 0.002 0.000 0.323 54 A C -1.095 176.557 177.584 0.113 0.000 1.119 54 A CA -0.819 51.273 52.037 0.090 0.000 0.790 54 A CB 0.919 19.961 19.000 0.070 0.000 1.273 54 A HN 0.816 nan 8.150 nan 0.000 0.452 55 I N 0.888 121.510 120.570 0.087 0.000 2.465 55 I HA 0.701 4.872 4.170 0.002 0.000 0.291 55 I C -0.186 175.987 176.117 0.093 0.000 1.014 55 I CA -0.581 60.776 61.300 0.095 0.000 1.093 55 I CB 1.718 39.770 38.000 0.086 0.000 1.267 55 I HN 0.769 nan 8.210 nan 0.000 0.431 56 A N 6.094 128.973 122.820 0.097 0.000 2.355 56 A HA 0.920 5.241 4.320 0.002 0.000 0.317 56 A C -1.088 176.545 177.584 0.083 0.000 1.094 56 A CA -0.455 51.641 52.037 0.098 0.000 0.764 56 A CB 1.507 20.558 19.000 0.086 0.000 1.230 56 A HN 0.863 nan 8.150 nan 0.000 0.448 57 A N 1.658 124.547 122.820 0.115 0.000 2.355 57 A HA 0.741 5.062 4.320 0.002 0.000 0.317 57 A C -0.913 176.699 177.584 0.047 0.000 1.094 57 A CA -0.486 51.583 52.037 0.054 0.000 0.764 57 A CB 1.364 20.434 19.000 0.116 0.000 1.230 57 A HN 1.143 nan 8.150 nan 0.000 0.448 58 V N 1.931 121.760 119.914 -0.141 0.000 2.555 58 V HA 0.396 4.517 4.120 0.002 0.000 0.302 58 V C -1.412 174.464 176.094 -0.362 0.000 1.038 58 V CA -0.316 61.908 62.300 -0.125 0.000 0.887 58 V CB 1.507 33.274 31.823 -0.093 0.000 0.991 58 V HN 0.787 nan 8.190 nan 0.000 0.434 59 Y N 2.665 122.998 120.300 0.055 0.000 2.464 59 Y HA 0.574 5.125 4.550 0.002 0.000 0.326 59 Y C 1.081 176.969 175.900 -0.020 0.000 0.969 59 Y CA -0.384 57.741 58.100 0.042 0.000 1.270 59 Y CB 1.475 39.998 38.460 0.105 0.000 1.103 59 Y HN 0.795 nan 8.280 nan 0.000 0.491 60 G N 3.773 112.583 108.800 0.017 0.000 2.825 60 G HA2 0.080 4.041 3.960 0.002 0.000 0.241 60 G HA3 0.080 4.041 3.960 0.002 0.000 0.241 60 G C -2.563 172.279 174.900 -0.098 0.000 1.239 60 G CA -1.058 43.994 45.100 -0.080 0.000 0.859 60 G HN 0.340 nan 8.290 nan 0.000 0.598 61 P HA 0.122 nan 4.420 nan 0.000 0.258 61 P C -0.336 176.913 177.300 -0.084 0.000 1.187 61 P CA 0.722 63.668 63.100 -0.256 0.000 0.767 61 P CB 0.149 31.481 31.700 -0.612 0.000 0.770 62 K N 1.677 122.061 120.400 -0.027 0.000 2.477 62 K HA 0.479 4.800 4.320 0.002 0.000 0.255 62 K C -0.606 176.005 176.600 0.018 0.000 0.952 62 K CA -1.060 55.233 56.287 0.010 0.000 0.826 62 K CB 2.022 34.537 32.500 0.024 0.000 1.331 62 K HN 0.185 nan 8.250 nan 0.000 0.437 63 E N 1.112 121.327 120.200 0.025 0.000 2.428 63 E HA 0.024 4.376 4.350 0.002 0.000 0.257 63 E C -0.578 176.029 176.600 0.013 0.000 1.197 63 E CA -0.045 56.369 56.400 0.023 0.000 0.974 63 E CB 0.514 30.229 29.700 0.024 0.000 0.976 63 E HN 0.374 nan 8.360 nan 0.000 0.463 64 M N 0.909 120.513 119.600 0.007 0.000 2.180 64 M HA 0.142 4.623 4.480 0.002 0.000 0.350 64 M C 1.230 177.526 176.300 -0.006 0.000 1.125 64 M CA 0.190 55.487 55.300 -0.006 0.000 1.031 64 M CB 1.132 33.719 32.600 -0.022 0.000 1.623 64 M HN 0.847 nan 8.290 nan 0.000 0.451 65 H N 2.594 121.660 119.070 -0.007 0.000 2.319 65 H HA 0.041 4.598 4.556 0.002 0.000 0.299 65 H C -1.395 173.933 175.328 -0.001 0.000 1.092 65 H CA 1.093 57.139 56.048 -0.002 0.000 1.302 65 H CB -2.243 27.517 29.762 -0.004 0.000 1.373 65 H HN 0.577 nan 8.280 nan 0.000 0.497 66 P HA 0.281 nan 4.420 nan 0.000 0.288 66 P C 0.444 177.704 177.300 -0.067 0.000 1.363 66 P CA -0.469 62.612 63.100 -0.031 0.000 0.837 66 P CB 1.402 33.052 31.700 -0.083 0.000 0.981 67 R N 2.290 122.801 120.500 0.017 0.000 2.094 67 R HA -0.175 4.166 4.340 0.002 0.000 0.239 67 R C 2.072 178.377 176.300 0.009 0.000 1.137 67 R CA 1.879 57.995 56.100 0.027 0.000 0.943 67 R CB -0.642 29.697 30.300 0.065 0.000 0.850 67 R HN 0.695 nan 8.270 nan 0.000 0.433 68 H N -0.287 118.789 119.070 0.010 0.000 2.518 68 H HA -0.065 4.492 4.556 0.002 0.000 0.289 68 H C 1.829 177.163 175.328 0.010 0.000 1.051 68 H CA 0.864 56.917 56.048 0.009 0.000 1.280 68 H CB -0.369 29.398 29.762 0.007 0.000 1.380 68 H HN 0.223 nan 8.280 nan 0.000 0.566 69 L N 1.933 122.824 121.223 -0.552 0.000 2.492 69 L HA -0.010 4.331 4.340 0.002 0.000 0.223 69 L C 1.234 178.018 176.870 -0.144 0.000 1.132 69 L CA 0.182 54.801 54.840 -0.369 0.000 0.850 69 L CB 0.008 41.835 42.059 -0.387 0.000 0.966 69 L HN 0.262 nan 8.230 nan 0.000 0.454 70 S N -0.296 115.348 115.700 -0.094 0.000 2.617 70 S HA 0.347 4.818 4.470 0.002 0.000 0.255 70 S C -0.227 174.365 174.600 -0.014 0.000 1.318 70 S CA -0.474 57.704 58.200 -0.036 0.000 0.978 70 S CB 0.794 63.985 63.200 -0.014 0.000 0.961 70 S HN 0.094 nan 8.310 nan 0.000 0.582 71 L N 1.124 122.349 121.223 0.004 0.000 2.365 71 L HA 0.407 4.748 4.340 0.002 0.000 0.273 71 L C -1.572 175.309 176.870 0.019 0.000 1.000 71 L CA -2.408 52.440 54.840 0.012 0.000 0.819 71 L CB 2.538 44.606 42.059 0.014 0.000 1.284 71 L HN 0.516 nan 8.230 nan 0.000 0.418 72 P HA -0.127 nan 4.420 nan 0.000 0.225 72 P C 0.139 177.448 177.300 0.016 0.000 1.148 72 P CA 1.246 64.357 63.100 0.017 0.000 0.779 72 P CB 0.299 32.008 31.700 0.015 0.000 0.780 73 D N -3.037 117.373 120.400 0.016 0.000 2.497 73 D HA 0.076 4.718 4.640 0.002 0.000 0.256 73 D C 0.535 176.845 176.300 0.016 0.000 1.273 73 D CA -0.076 53.929 54.000 0.010 0.000 0.812 73 D CB 0.464 41.266 40.800 0.003 0.000 1.190 73 D HN 0.081 nan 8.370 nan 0.000 0.524 74 R N 0.309 120.827 120.500 0.030 0.000 2.888 74 R HA 0.757 5.099 4.340 0.002 0.000 0.266 74 R C -0.718 175.624 176.300 0.071 0.000 1.020 74 R CA -0.855 55.272 56.100 0.046 0.000 0.963 74 R CB 2.174 32.495 30.300 0.034 0.000 1.197 74 R HN 0.037 nan 8.270 nan 0.000 0.481 75 A N 1.250 124.133 122.820 0.105 0.000 2.340 75 A HA 0.416 4.737 4.320 0.002 0.000 0.268 75 A C -0.204 177.409 177.584 0.048 0.000 1.100 75 A CA -0.443 51.653 52.037 0.099 0.000 0.803 75 A CB 0.744 19.831 19.000 0.144 0.000 1.043 75 A HN 0.364 nan 8.150 nan 0.000 0.488 76 V N 3.703 123.631 119.914 0.023 0.000 2.364 76 V HA 0.187 4.308 4.120 0.002 0.000 0.272 76 V C 0.190 176.275 176.094 -0.014 0.000 1.036 76 V CA -0.180 62.120 62.300 0.001 0.000 0.880 76 V CB 0.836 32.652 31.823 -0.011 0.000 0.991 76 V HN 0.715 nan 8.190 nan 0.000 0.460 77 L N 6.337 127.549 121.223 -0.019 0.000 2.319 77 L HA 0.433 4.775 4.340 0.002 0.000 0.280 77 L C 0.422 177.253 176.870 -0.065 0.000 1.099 77 L CA -0.084 54.731 54.840 -0.041 0.000 0.828 77 L CB 0.659 42.700 42.059 -0.031 0.000 1.150 77 L HN 0.582 nan 8.230 nan 0.000 0.442 78 R N 2.981 123.415 120.500 -0.109 0.000 2.320 78 R HA 0.530 4.871 4.340 0.002 0.000 0.319 78 R C -1.157 174.985 176.300 -0.263 0.000 0.969 78 R CA -0.400 55.608 56.100 -0.153 0.000 0.857 78 R CB 1.805 32.015 30.300 -0.150 0.000 1.160 78 R HN 0.307 nan 8.270 nan 0.000 0.491 79 V N 3.207 123.010 119.914 -0.184 0.000 2.628 79 V HA 0.549 4.671 4.120 0.002 0.000 0.306 79 V C -0.317 175.714 176.094 -0.105 0.000 1.045 79 V CA -0.857 61.338 62.300 -0.174 0.000 0.905 79 V CB 2.033 33.810 31.823 -0.077 0.000 0.997 79 V HN 0.634 nan 8.190 nan 0.000 0.436 80 R N 3.048 123.509 120.500 -0.065 0.000 2.510 80 R HA 0.395 4.736 4.340 0.002 0.000 0.294 80 R C -2.017 174.390 176.300 0.179 0.000 1.056 80 R CA -0.601 55.556 56.100 0.095 0.000 0.918 80 R CB 1.368 31.784 30.300 0.193 0.000 1.187 80 R HN 0.770 nan 8.270 nan 0.000 0.437 81 Y N 4.919 125.263 120.300 0.075 0.000 2.326 81 Y HA 0.388 4.939 4.550 0.002 0.000 0.337 81 Y C -1.215 174.770 175.900 0.142 0.000 1.023 81 Y CA -0.201 57.947 58.100 0.081 0.000 1.143 81 Y CB 0.714 39.192 38.460 0.030 0.000 1.183 81 Y HN 0.594 nan 8.280 nan 0.000 0.485 82 H N 7.554 126.364 119.070 -0.433 0.000 2.954 82 H HA 0.392 4.949 4.556 0.002 0.000 0.361 82 H C -1.622 173.452 175.328 -0.425 0.000 1.122 82 H CA -0.930 54.941 56.048 -0.295 0.000 1.217 82 H CB 1.629 31.328 29.762 -0.106 0.000 1.776 82 H HN 0.813 nan 8.280 nan 0.000 0.533 83 M N 3.983 123.052 119.600 -0.886 0.000 2.101 83 M HA 0.141 4.622 4.480 0.002 0.000 0.340 83 M C 0.397 176.284 176.300 -0.689 0.000 1.057 83 M CA -0.922 54.002 55.300 -0.626 0.000 0.984 83 M CB 1.486 33.857 32.600 -0.382 0.000 1.560 83 M HN 0.659 nan 8.290 nan 0.000 0.435 84 T N 0.394 114.667 114.554 -0.468 0.000 2.932 84 T HA 0.146 4.497 4.350 0.002 0.000 0.312 84 T C -2.076 172.277 174.700 -0.580 0.000 1.071 84 T CA -1.167 60.608 62.100 -0.542 0.000 1.128 84 T CB 0.270 68.677 68.868 -0.769 0.000 0.984 84 T HN 0.404 nan 8.240 nan 0.000 0.549 85 P HA 0.012 nan 4.420 nan 0.000 0.223 85 P C 0.459 177.646 177.300 -0.188 0.000 1.144 85 P CA 0.686 63.614 63.100 -0.286 0.000 0.783 85 P CB -0.214 31.397 31.700 -0.147 0.000 0.771 86 F N -2.643 117.299 119.950 -0.013 0.000 2.772 86 F HA 0.425 4.953 4.527 0.001 0.000 0.302 86 F C 1.162 176.957 175.800 -0.009 0.000 1.136 86 F CA -0.699 57.297 58.000 -0.007 0.000 1.322 86 F CB -1.286 37.715 39.000 0.001 0.000 0.967 86 F HN -0.189 nan 8.300 nan 0.000 0.513 87 S N -1.336 114.364 115.700 -0.000 0.000 2.524 87 S HA 0.154 4.625 4.470 0.002 0.000 0.216 87 S C 0.820 175.440 174.600 0.033 0.000 0.987 87 S CA 0.524 58.738 58.200 0.024 0.000 0.909 87 S CB -0.694 62.456 63.200 -0.084 0.000 0.781 87 S HN 0.462 nan 8.310 nan 0.000 0.521 88 T N -1.619 112.951 114.554 0.026 0.000 2.910 88 T HA 0.453 4.804 4.350 0.002 0.000 0.287 88 T C -0.002 174.722 174.700 0.040 0.000 1.050 88 T CA -0.695 61.419 62.100 0.023 0.000 1.011 88 T CB 1.193 70.060 68.868 -0.002 0.000 1.195 88 T HN -0.140 nan 8.240 nan 0.000 0.540 89 D N 0.389 120.808 120.400 0.033 0.000 2.219 89 D HA 0.009 4.650 4.640 0.002 0.000 0.205 89 D C 0.273 176.594 176.300 0.035 0.000 0.970 89 D CA 1.235 55.258 54.000 0.037 0.000 0.851 89 D CB 0.448 41.268 40.800 0.034 0.000 0.943 89 D HN 0.586 nan 8.370 nan 0.000 0.488 90 E N 0.425 120.640 120.200 0.026 0.000 2.248 90 E HA 0.228 4.579 4.350 0.002 0.000 0.267 90 E C -0.481 176.130 176.600 0.019 0.000 0.877 90 E CA -0.755 55.659 56.400 0.024 0.000 0.759 90 E CB 2.518 32.228 29.700 0.017 0.000 1.182 90 E HN -0.119 nan 8.360 nan 0.000 0.418 91 R N 2.108 122.623 120.500 0.026 0.000 2.763 91 R HA -0.073 4.268 4.340 0.002 0.000 0.348 91 R C -0.199 176.096 176.300 -0.008 0.000 0.826 91 R CA 0.461 56.572 56.100 0.020 0.000 1.109 91 R CB -0.332 29.988 30.300 0.032 0.000 0.889 91 R HN 0.462 nan 8.270 nan 0.000 0.402 92 K N 4.264 124.642 120.400 -0.037 0.000 2.401 92 K HA -0.036 4.285 4.320 0.002 0.000 0.278 92 K C 0.175 176.739 176.600 -0.061 0.000 1.018 92 K CA -0.177 56.074 56.287 -0.060 0.000 0.981 92 K CB 0.208 32.645 32.500 -0.104 0.000 0.933 92 K HN 0.762 nan 8.250 nan 0.000 0.477 93 N N 3.580 122.256 118.700 -0.039 0.000 2.497 93 N HA 0.052 4.793 4.740 0.002 0.000 0.268 93 N C -1.375 174.123 175.510 -0.020 0.000 1.171 93 N CA -1.699 51.339 53.050 -0.020 0.000 0.948 93 N CB 1.404 39.889 38.487 -0.003 0.000 1.069 93 N HN 0.420 nan 8.380 nan 0.000 0.460 94 P HA -0.084 nan 4.420 nan 0.000 0.215 94 P C -0.041 177.380 177.300 0.201 0.000 1.157 94 P CA 0.766 63.931 63.100 0.109 0.000 0.863 94 P CB -0.113 31.637 31.700 0.084 0.000 0.787 95 A N 1.833 124.710 122.820 0.097 0.000 2.548 95 A HA 0.241 4.562 4.320 0.002 0.000 0.247 95 A C -2.034 175.605 177.584 0.092 0.000 1.067 95 A CA -0.733 51.352 52.037 0.081 0.000 0.757 95 A CB -1.314 17.711 19.000 0.042 0.000 0.996 95 A HN 0.149 nan 8.150 nan 0.000 0.504 96 P HA 0.142 nan 4.420 nan 0.000 0.267 96 P C 0.138 177.481 177.300 0.072 0.000 1.205 96 P CA 0.113 63.288 63.100 0.124 0.000 0.765 96 P CB 0.771 32.550 31.700 0.131 0.000 0.828 97 S N 3.014 118.750 115.700 0.061 0.000 2.669 97 S HA 0.324 4.795 4.470 0.002 0.000 0.270 97 S C 1.260 175.880 174.600 0.035 0.000 1.225 97 S CA -0.642 57.580 58.200 0.036 0.000 0.991 97 S CB 1.122 64.335 63.200 0.022 0.000 0.987 97 S HN 0.290 nan 8.310 nan 0.000 0.552 98 R N 0.342 120.852 120.500 0.017 0.000 2.091 98 R HA -0.086 4.255 4.340 0.002 0.000 0.238 98 R C 2.618 178.917 176.300 -0.001 0.000 1.136 98 R CA 1.562 57.667 56.100 0.007 0.000 0.959 98 R CB -0.444 29.855 30.300 -0.002 0.000 0.856 98 R HN 0.707 nan 8.270 nan 0.000 0.437 99 R N 1.513 122.010 120.500 -0.005 0.000 2.096 99 R HA -0.214 4.127 4.340 0.002 0.000 0.240 99 R C 1.767 178.054 176.300 -0.022 0.000 1.139 99 R CA 1.987 58.073 56.100 -0.023 0.000 0.952 99 R CB -0.122 30.168 30.300 -0.017 0.000 0.854 99 R HN 0.339 nan 8.270 nan 0.000 0.436 100 E N 0.022 120.254 120.200 0.053 0.000 2.110 100 E HA -0.186 4.165 4.350 0.002 0.000 0.193 100 E C 2.087 178.750 176.600 0.105 0.000 0.988 100 E CA 1.486 57.981 56.400 0.157 0.000 0.804 100 E CB -0.089 29.734 29.700 0.206 0.000 0.745 100 E HN 0.442 nan 8.360 nan 0.000 0.458 101 I N 0.956 121.560 120.570 0.057 0.000 2.163 101 I HA -0.246 3.925 4.170 0.002 0.000 0.240 101 I C 2.694 178.810 176.117 -0.001 0.000 1.081 101 I CA 1.062 62.385 61.300 0.038 0.000 1.353 101 I CB -0.237 37.780 38.000 0.028 0.000 1.054 101 I HN 0.127 nan 8.210 nan 0.000 0.407 102 E N 1.442 121.626 120.200 -0.027 0.000 2.058 102 E HA -0.239 4.112 4.350 0.002 0.000 0.194 102 E C 2.389 178.935 176.600 -0.090 0.000 0.997 102 E CA 1.405 57.774 56.400 -0.052 0.000 0.801 102 E CB -0.066 29.599 29.700 -0.058 0.000 0.746 102 E HN 0.447 nan 8.360 nan 0.000 0.450 103 L N 0.525 121.652 121.223 -0.160 0.000 2.042 103 L HA -0.184 4.157 4.340 0.002 0.000 0.210 103 L C 2.749 179.506 176.870 -0.188 0.000 1.076 103 L CA 1.112 55.777 54.840 -0.292 0.000 0.749 103 L CB -0.366 41.279 42.059 -0.689 0.000 0.893 103 L HN 0.120 nan 8.230 nan 0.000 0.432 104 S N -0.471 115.191 115.700 -0.062 0.000 2.370 104 S HA -0.234 4.237 4.470 0.002 0.000 0.226 104 S C 1.996 176.591 174.600 -0.007 0.000 1.033 104 S CA 1.435 59.652 58.200 0.028 0.000 1.011 104 S CB -0.168 63.079 63.200 0.078 0.000 0.852 104 S HN 0.320 nan 8.310 nan 0.000 0.457 105 K N 1.110 121.498 120.400 -0.020 0.000 2.001 105 K HA -0.072 4.249 4.320 0.002 0.000 0.208 105 K C 2.026 178.608 176.600 -0.029 0.000 1.048 105 K CA 1.384 57.658 56.287 -0.021 0.000 0.932 105 K CB -0.420 32.068 32.500 -0.020 0.000 0.715 105 K HN 0.210 nan 8.250 nan 0.000 0.437 106 V N 1.917 121.803 119.914 -0.047 0.000 2.324 106 V HA -0.282 3.839 4.120 0.002 0.000 0.250 106 V C 2.373 178.443 176.094 -0.040 0.000 1.060 106 V CA 1.826 64.098 62.300 -0.047 0.000 1.042 106 V CB -0.345 31.434 31.823 -0.072 0.000 0.650 106 V HN 0.316 nan 8.190 nan 0.000 0.450 107 I N -0.836 119.705 120.570 -0.048 0.000 2.233 107 I HA -0.193 3.978 4.170 0.002 0.000 0.243 107 I C 2.745 178.853 176.117 -0.014 0.000 1.093 107 I CA 1.451 62.734 61.300 -0.028 0.000 1.380 107 I CB -0.440 37.554 38.000 -0.010 0.000 1.067 107 I HN 0.184 nan 8.210 nan 0.000 0.413 108 R N 1.191 121.682 120.500 -0.015 0.000 2.094 108 R HA -0.231 4.110 4.340 0.002 0.000 0.239 108 R C 2.181 178.475 176.300 -0.011 0.000 1.137 108 R CA 2.020 58.110 56.100 -0.017 0.000 0.943 108 R CB -0.228 30.060 30.300 -0.021 0.000 0.850 108 R HN 0.387 nan 8.270 nan 0.000 0.433 109 E N -0.296 119.898 120.200 -0.010 0.000 2.097 109 E HA -0.233 4.118 4.350 0.002 0.000 0.196 109 E C 1.957 178.557 176.600 0.001 0.000 1.000 109 E CA 1.259 57.657 56.400 -0.004 0.000 0.804 109 E CB -0.168 29.529 29.700 -0.005 0.000 0.740 109 E HN 0.479 nan 8.360 nan 0.000 0.454 110 A N 1.261 124.081 122.820 -0.000 0.000 1.873 110 A HA -0.209 4.112 4.320 0.002 0.000 0.218 110 A C 2.213 179.802 177.584 0.008 0.000 1.193 110 A CA 1.389 53.430 52.037 0.006 0.000 0.629 110 A CB -0.773 18.226 19.000 -0.001 0.000 0.826 110 A HN 0.158 nan 8.150 nan 0.000 0.447 111 L N -0.613 120.612 121.223 0.004 0.000 2.141 111 L HA -0.162 4.179 4.340 0.002 0.000 0.209 111 L C 2.489 179.366 176.870 0.012 0.000 1.094 111 L CA 1.229 56.074 54.840 0.008 0.000 0.763 111 L CB -0.580 41.480 42.059 0.001 0.000 0.908 111 L HN 0.459 nan 8.230 nan 0.000 0.437 112 E N 0.021 120.227 120.200 0.009 0.000 2.204 112 E HA -0.182 4.169 4.350 0.002 0.000 0.195 112 E C 2.226 178.837 176.600 0.018 0.000 0.990 112 E CA 1.532 57.940 56.400 0.013 0.000 0.821 112 E CB -0.073 29.632 29.700 0.008 0.000 0.750 112 E HN 0.588 nan 8.360 nan 0.000 0.477 113 S N 0.044 115.754 115.700 0.016 0.000 2.496 113 S HA 0.143 4.614 4.470 0.002 0.000 0.224 113 S C 1.904 176.516 174.600 0.021 0.000 0.996 113 S CA 0.498 58.708 58.200 0.017 0.000 0.927 113 S CB 0.425 63.634 63.200 0.015 0.000 0.774 113 S HN 0.251 nan 8.310 nan 0.000 0.524 114 A N 1.464 124.299 122.820 0.025 0.000 1.920 114 A HA 0.519 4.840 4.320 0.002 0.000 0.209 114 A C 0.915 178.524 177.584 0.042 0.000 1.229 114 A CA 0.207 52.263 52.037 0.032 0.000 0.671 114 A CB -0.487 18.532 19.000 0.033 0.000 0.886 114 A HN 0.341 nan 8.150 nan 0.000 0.461 115 V N 1.683 121.624 119.914 0.045 0.000 2.655 115 V HA 0.077 4.198 4.120 0.002 0.000 0.300 115 V C 0.239 176.379 176.094 0.078 0.000 1.044 115 V CA 0.133 62.472 62.300 0.065 0.000 1.095 115 V CB 0.835 32.692 31.823 0.057 0.000 0.952 115 V HN 0.418 nan 8.190 nan 0.000 0.485 116 L N 5.768 127.056 121.223 0.108 0.000 2.423 116 L HA 0.102 4.443 4.340 0.002 0.000 0.249 116 L C 1.334 178.283 176.870 0.133 0.000 1.276 116 L CA -0.253 54.640 54.840 0.090 0.000 1.199 116 L CB 0.207 42.304 42.059 0.062 0.000 1.407 116 L HN 0.782 nan 8.230 nan 0.000 0.410 117 V N -2.162 117.824 119.914 0.120 0.000 2.867 117 V HA -0.173 3.948 4.120 0.002 0.000 0.260 117 V C 1.857 178.018 176.094 0.112 0.000 1.099 117 V CA 1.158 63.552 62.300 0.156 0.000 1.122 117 V CB -0.486 31.393 31.823 0.094 0.000 0.708 117 V HN 0.557 nan 8.190 nan 0.000 0.490 118 E N 0.982 121.200 120.200 0.029 0.000 2.150 118 E HA -0.053 4.298 4.350 0.002 0.000 0.193 118 E C 1.823 178.356 176.600 -0.112 0.000 0.985 118 E CA 0.862 57.248 56.400 -0.024 0.000 0.814 118 E CB -0.524 29.155 29.700 -0.034 0.000 0.752 118 E HN 0.490 nan 8.360 nan 0.000 0.466 119 L N -0.647 120.423 121.223 -0.255 0.000 2.265 119 L HA -0.072 4.269 4.340 0.002 0.000 0.215 119 L C 0.203 176.587 176.870 -0.811 0.000 1.117 119 L CA 1.282 55.735 54.840 -0.644 0.000 0.782 119 L CB -0.245 41.196 42.059 -1.031 0.000 0.914 119 L HN 0.063 nan 8.230 nan 0.000 0.441 120 F N -0.778 119.176 119.950 0.007 0.000 2.550 120 F HA 0.395 4.924 4.527 0.002 0.000 0.348 120 F C -2.221 173.582 175.800 0.006 0.000 1.219 120 F CA -2.493 55.512 58.000 0.008 0.000 1.203 120 F CB 0.117 39.123 39.000 0.010 0.000 1.436 120 F HN -0.174 nan 8.300 nan 0.000 0.541 121 P HA 0.199 nan 4.420 nan 0.000 0.272 121 P C 0.424 177.772 177.300 0.079 0.000 1.230 121 P CA -0.032 63.110 63.100 0.071 0.000 0.788 121 P CB 0.676 32.395 31.700 0.032 0.000 0.949 122 R N -2.637 117.896 120.500 0.055 0.000 3.977 122 R HA -0.127 4.215 4.340 0.002 0.000 0.428 122 R C 0.360 176.687 176.300 0.045 0.000 1.079 122 R CA 1.734 57.860 56.100 0.043 0.000 1.269 122 R CB -3.273 27.051 30.300 0.040 0.000 1.856 122 R HN 0.747 nan 8.270 nan 0.000 0.551 123 T N -2.190 112.404 114.554 0.068 0.000 2.929 123 T HA 0.823 5.174 4.350 0.002 0.000 0.284 123 T C 0.097 174.816 174.700 0.030 0.000 1.014 123 T CA -0.174 61.959 62.100 0.055 0.000 1.051 123 T CB 2.643 71.560 68.868 0.082 0.000 1.028 123 T HN 0.352 nan 8.240 nan 0.000 0.485 124 A N 2.662 125.487 122.820 0.008 0.000 2.317 124 A HA 0.754 5.075 4.320 0.002 0.000 0.327 124 A C -0.280 177.290 177.584 -0.023 0.000 1.178 124 A CA -1.057 50.976 52.037 -0.006 0.000 0.817 124 A CB 0.346 19.344 19.000 -0.004 0.000 1.189 124 A HN 0.910 nan 8.150 nan 0.000 0.489 125 I N 2.488 123.035 120.570 -0.039 0.000 2.355 125 I HA 0.230 4.401 4.170 0.002 0.000 0.288 125 I C -0.965 175.114 176.117 -0.063 0.000 0.999 125 I CA -0.628 60.639 61.300 -0.056 0.000 1.163 125 I CB 1.659 39.606 38.000 -0.089 0.000 1.316 125 I HN 0.505 nan 8.210 nan 0.000 0.454 126 D N 6.439 126.827 120.400 -0.020 0.000 2.277 126 D HA 0.331 4.972 4.640 0.002 0.000 0.249 126 D C -0.460 175.737 176.300 -0.172 0.000 1.134 126 D CA -0.022 53.902 54.000 -0.127 0.000 0.863 126 D CB 2.304 43.189 40.800 0.141 0.000 1.143 126 D HN 0.051 nan 8.370 nan 0.000 0.458 127 V N 3.880 123.547 119.914 -0.412 0.000 2.376 127 V HA 0.365 4.486 4.120 0.002 0.000 0.287 127 V C -0.594 175.253 176.094 -0.412 0.000 1.015 127 V CA -0.734 61.413 62.300 -0.255 0.000 0.834 127 V CB 0.461 32.201 31.823 -0.139 0.000 1.001 127 V HN 0.326 nan 8.190 nan 0.000 0.428 128 F N 2.074 122.077 119.950 0.087 0.000 2.458 128 F HA 0.678 5.206 4.527 0.002 0.000 0.336 128 F C 0.618 176.453 175.800 0.058 0.000 1.114 128 F CA -0.411 57.635 58.000 0.076 0.000 0.987 128 F CB 2.311 41.368 39.000 0.095 0.000 1.130 128 F HN 0.284 nan 8.300 nan 0.000 0.458 129 T N 3.059 117.744 114.554 0.219 0.000 2.848 129 T HA 0.403 4.754 4.350 0.002 0.000 0.285 129 T C -1.071 173.661 174.700 0.054 0.000 0.995 129 T CA -0.722 61.446 62.100 0.114 0.000 0.970 129 T CB 1.277 70.199 68.868 0.091 0.000 0.976 129 T HN 0.376 nan 8.240 nan 0.000 0.441 130 E N 2.775 122.987 120.200 0.020 0.000 2.241 130 E HA 0.366 4.717 4.350 0.002 0.000 0.263 130 E C -0.942 175.612 176.600 -0.076 0.000 0.882 130 E CA -0.733 55.651 56.400 -0.027 0.000 0.769 130 E CB 2.258 31.980 29.700 0.036 0.000 1.185 130 E HN 0.407 nan 8.360 nan 0.000 0.415 131 I N 3.475 123.930 120.570 -0.191 0.000 2.352 131 I HA 0.048 4.219 4.170 0.002 0.000 0.290 131 I C 1.353 177.418 176.117 -0.086 0.000 1.036 131 I CA 0.310 61.526 61.300 -0.141 0.000 1.336 131 I CB 0.573 38.446 38.000 -0.212 0.000 1.407 131 I HN 0.510 nan 8.210 nan 0.000 0.497 132 L N 5.090 126.316 121.223 0.006 0.000 2.408 132 L HA 0.243 4.584 4.340 0.002 0.000 0.215 132 L C 0.268 177.203 176.870 0.108 0.000 1.081 132 L CA 0.347 55.236 54.840 0.082 0.000 0.840 132 L CB -0.155 41.984 42.059 0.133 0.000 1.002 132 L HN 0.558 nan 8.230 nan 0.000 0.468 133 Q N -0.133 119.709 119.800 0.070 0.000 2.268 133 Q HA 0.621 4.962 4.340 0.002 0.000 0.266 133 Q C -1.125 174.903 176.000 0.046 0.000 1.006 133 Q CA -0.356 55.488 55.803 0.069 0.000 0.824 133 Q CB 2.775 31.562 28.738 0.081 0.000 1.306 133 Q HN 0.147 nan 8.270 nan 0.000 0.424 134 A N 1.636 124.476 122.820 0.033 0.000 2.290 134 A HA 0.565 4.887 4.320 0.002 0.000 0.310 134 A C -0.513 177.095 177.584 0.040 0.000 1.202 134 A CA -0.171 51.886 52.037 0.033 0.000 0.837 134 A CB 0.563 19.575 19.000 0.020 0.000 1.139 134 A HN 0.761 nan 8.150 nan 0.000 0.509 135 D N 0.624 121.050 120.400 0.044 0.000 3.118 135 D HA 0.468 5.109 4.640 0.002 0.000 0.352 135 D C -0.140 176.183 176.300 0.039 0.000 1.498 135 D CA 1.133 55.159 54.000 0.044 0.000 0.759 135 D CB 0.189 41.021 40.800 0.053 0.000 1.251 135 D HN 1.479 nan 8.370 nan 0.000 0.504 136 A N -0.649 122.189 122.820 0.030 0.000 2.435 136 A HA 0.356 4.677 4.320 0.002 0.000 0.686 136 A C 1.290 178.885 177.584 0.019 0.000 0.138 136 A CA 0.605 52.653 52.037 0.018 0.000 0.024 136 A CB -1.257 17.751 19.000 0.012 0.000 3.974 136 A HN 1.429 nan 8.150 nan 0.000 0.548 137 G N 0.756 109.557 108.800 0.001 0.000 2.221 137 G HA2 -0.027 3.934 3.960 0.002 0.000 0.265 137 G HA3 -0.027 3.934 3.960 0.002 0.000 0.265 137 G C 1.105 176.010 174.900 0.008 0.000 1.041 137 G CA 1.300 46.393 45.100 -0.011 0.000 0.807 137 G HN 2.326 nan 8.290 nan 0.000 0.502 138 S N 0.070 115.800 115.700 0.050 0.000 2.383 138 S HA -0.131 4.340 4.470 0.002 0.000 0.227 138 S C 2.295 177.009 174.600 0.191 0.000 1.026 138 S CA 1.392 59.668 58.200 0.126 0.000 0.981 138 S CB -0.218 63.104 63.200 0.202 0.000 0.818 138 S HN 0.955 nan 8.310 nan 0.000 0.472 139 R N 1.473 122.025 120.500 0.086 0.000 2.148 139 R HA 0.073 4.414 4.340 0.002 0.000 0.227 139 R C 1.826 178.112 176.300 -0.023 0.000 1.103 139 R CA 1.041 57.131 56.100 -0.016 0.000 0.983 139 R CB -0.586 29.580 30.300 -0.223 0.000 0.874 139 R HN 0.364 nan 8.270 nan 0.000 0.451 140 L N 0.680 121.869 121.223 -0.056 0.000 2.168 140 L HA 0.002 4.343 4.340 0.002 0.000 0.203 140 L C 2.484 179.232 176.870 -0.203 0.000 1.078 140 L CA 0.273 55.045 54.840 -0.112 0.000 0.780 140 L CB -0.124 41.867 42.059 -0.113 0.000 0.939 140 L HN -0.067 nan 8.230 nan 0.000 0.451 141 V N -0.672 119.127 119.914 -0.192 0.000 2.295 141 V HA -0.322 3.799 4.120 0.002 0.000 0.246 141 V C 2.746 178.727 176.094 -0.189 0.000 1.049 141 V CA 2.079 64.191 62.300 -0.312 0.000 1.024 141 V CB -0.599 31.171 31.823 -0.088 0.000 0.648 141 V HN 0.551 nan 8.190 nan 0.000 0.447 142 S N 0.153 115.843 115.700 -0.017 0.000 2.359 142 S HA -0.258 4.213 4.470 0.002 0.000 0.223 142 S C 2.016 176.629 174.600 0.022 0.000 1.039 142 S CA 2.314 60.551 58.200 0.061 0.000 1.042 142 S CB -0.464 62.878 63.200 0.236 0.000 0.915 142 S HN 0.433 nan 8.310 nan 0.000 0.439 143 L N 1.103 122.317 121.223 -0.014 0.000 2.046 143 L HA 0.070 4.411 4.340 0.002 0.000 0.208 143 L C 2.459 179.300 176.870 -0.048 0.000 1.077 143 L CA 2.051 56.876 54.840 -0.025 0.000 0.747 143 L CB -0.661 41.373 42.059 -0.041 0.000 0.896 143 L HN 0.425 nan 8.230 nan 0.000 0.432 144 M N -1.060 118.452 119.600 -0.145 0.000 2.099 144 M HA -0.147 4.334 4.480 0.002 0.000 0.262 144 M C 2.335 178.653 176.300 0.030 0.000 1.067 144 M CA 1.615 56.832 55.300 -0.138 0.000 1.124 144 M CB -0.587 31.718 32.600 -0.491 0.000 1.353 144 M HN 0.450 nan 8.290 nan 0.000 0.410 145 A N 0.772 123.610 122.820 0.030 0.000 1.903 145 A HA -0.208 4.113 4.320 0.002 0.000 0.219 145 A C 2.371 180.018 177.584 0.106 0.000 1.191 145 A CA 2.407 54.542 52.037 0.164 0.000 0.638 145 A CB -1.153 17.935 19.000 0.147 0.000 0.823 145 A HN 0.524 nan 8.150 nan 0.000 0.451 146 A N -1.042 121.815 122.820 0.062 0.000 1.865 146 A HA -0.150 4.172 4.320 0.002 0.000 0.217 146 A C 2.506 180.115 177.584 0.042 0.000 1.191 146 A CA 2.418 54.481 52.037 0.044 0.000 0.623 146 A CB -1.218 17.799 19.000 0.029 0.000 0.826 146 A HN 0.639 nan 8.150 nan 0.000 0.444 147 S N -0.589 115.138 115.700 0.046 0.000 2.374 147 S HA -0.160 4.311 4.470 0.002 0.000 0.227 147 S C 1.921 176.560 174.600 0.066 0.000 1.037 147 S CA 1.765 59.997 58.200 0.054 0.000 1.024 147 S CB -0.502 62.736 63.200 0.063 0.000 0.861 147 S HN 0.464 nan 8.310 nan 0.000 0.456 148 L N 0.780 122.057 121.223 0.090 0.000 2.072 148 L HA 0.033 4.374 4.340 0.002 0.000 0.205 148 L C 2.907 179.810 176.870 0.055 0.000 1.079 148 L CA 1.057 55.949 54.840 0.086 0.000 0.752 148 L CB -0.638 41.498 42.059 0.128 0.000 0.906 148 L HN 0.385 nan 8.230 nan 0.000 0.436 149 A N 0.079 122.931 122.820 0.053 0.000 1.933 149 A HA -0.170 4.151 4.320 0.002 0.000 0.218 149 A C 2.271 179.853 177.584 -0.003 0.000 1.175 149 A CA 1.432 53.481 52.037 0.021 0.000 0.628 149 A CB -0.662 18.352 19.000 0.022 0.000 0.814 149 A HN 0.352 nan 8.150 nan 0.000 0.444 150 L N -0.994 120.232 121.223 0.005 0.000 2.056 150 L HA -0.178 4.164 4.340 0.002 0.000 0.207 150 L C 3.096 179.966 176.870 0.001 0.000 1.078 150 L CA 1.034 55.869 54.840 -0.008 0.000 0.749 150 L CB -0.450 41.611 42.059 0.003 0.000 0.901 150 L HN 0.444 nan 8.230 nan 0.000 0.433 151 A N -0.321 122.511 122.820 0.020 0.000 1.898 151 A HA -0.278 4.043 4.320 0.002 0.000 0.216 151 A C 1.941 179.533 177.584 0.012 0.000 1.181 151 A CA 2.007 54.058 52.037 0.024 0.000 0.620 151 A CB -0.615 18.406 19.000 0.035 0.000 0.819 151 A HN 0.431 nan 8.150 nan 0.000 0.442 152 D N -0.016 120.388 120.400 0.007 0.000 2.144 152 D HA -0.042 4.599 4.640 0.002 0.000 0.199 152 D C 1.848 178.138 176.300 -0.017 0.000 0.984 152 D CA 1.437 55.436 54.000 -0.002 0.000 0.834 152 D CB -0.179 40.619 40.800 -0.003 0.000 0.955 152 D HN 0.344 nan 8.370 nan 0.000 0.465 153 A N -0.787 122.015 122.820 -0.030 0.000 2.216 153 A HA 0.295 4.616 4.320 0.002 0.000 0.214 153 A C 1.942 179.506 177.584 -0.033 0.000 1.160 153 A CA 1.334 53.342 52.037 -0.049 0.000 0.725 153 A CB -0.787 18.167 19.000 -0.077 0.000 0.784 153 A HN 0.516 nan 8.150 nan 0.000 0.472 154 G N -1.233 107.561 108.800 -0.010 0.000 2.148 154 G HA2 -0.250 3.711 3.960 0.002 0.000 0.254 154 G HA3 -0.250 3.711 3.960 0.002 0.000 0.254 154 G C 0.131 175.047 174.900 0.027 0.000 0.981 154 G CA 0.293 45.399 45.100 0.011 0.000 0.670 154 G HN 0.503 nan 8.290 nan 0.000 0.528 155 I N 2.531 123.104 120.570 0.004 0.000 2.471 155 I HA 0.279 4.450 4.170 0.002 0.000 0.286 155 I C -1.609 174.559 176.117 0.085 0.000 1.079 155 I CA -1.881 59.433 61.300 0.022 0.000 1.398 155 I CB 0.957 38.924 38.000 -0.055 0.000 1.403 155 I HN -0.077 nan 8.210 nan 0.000 0.530 156 P HA 0.359 nan 4.420 nan 0.000 0.286 156 P C -0.929 176.438 177.300 0.112 0.000 1.269 156 P CA -0.314 62.861 63.100 0.123 0.000 0.787 156 P CB 0.864 32.642 31.700 0.131 0.000 0.920 157 M N 1.814 121.462 119.600 0.080 0.000 2.761 157 M HA 0.459 4.940 4.480 0.002 0.000 0.305 157 M C 1.544 177.879 176.300 0.059 0.000 1.235 157 M CA -0.761 54.581 55.300 0.070 0.000 0.850 157 M CB 2.124 34.762 32.600 0.063 0.000 1.744 157 M HN 0.128 nan 8.290 nan 0.000 0.480 158 R N 0.044 120.574 120.500 0.050 0.000 2.115 158 R HA 0.040 4.381 4.340 0.002 0.000 0.230 158 R C -0.221 176.109 176.300 0.050 0.000 1.111 158 R CA 1.006 57.130 56.100 0.041 0.000 0.976 158 R CB 0.039 30.356 30.300 0.029 0.000 0.870 158 R HN 0.564 nan 8.270 nan 0.000 0.445 159 D N -2.143 118.293 120.400 0.061 0.000 2.694 159 D HA 0.223 4.864 4.640 0.002 0.000 0.260 159 D C -1.303 175.064 176.300 0.112 0.000 1.250 159 D CA -0.601 53.453 54.000 0.090 0.000 0.763 159 D CB 0.991 41.819 40.800 0.046 0.000 1.311 159 D HN -0.185 nan 8.370 nan 0.000 0.420 160 L N 1.118 122.460 121.223 0.199 0.000 2.452 160 L HA 0.422 4.763 4.340 0.002 0.000 0.267 160 L C 0.255 177.219 176.870 0.156 0.000 1.188 160 L CA -0.393 54.569 54.840 0.203 0.000 0.821 160 L CB 0.497 42.728 42.059 0.288 0.000 1.102 160 L HN 0.333 nan 8.230 nan 0.000 0.470 161 I N 1.818 122.456 120.570 0.113 0.000 2.377 161 I HA 0.517 4.688 4.170 0.002 0.000 0.293 161 I C -0.031 176.131 176.117 0.076 0.000 0.987 161 I CA -0.196 61.141 61.300 0.060 0.000 1.185 161 I CB 1.659 39.676 38.000 0.029 0.000 1.341 161 I HN 0.597 nan 8.210 nan 0.000 0.455 162 A N 4.468 127.317 122.820 0.048 0.000 2.401 162 A HA 0.961 5.282 4.320 0.002 0.000 0.310 162 A C -0.421 177.161 177.584 -0.002 0.000 1.075 162 A CA -0.555 51.515 52.037 0.053 0.000 0.746 162 A CB 1.818 20.895 19.000 0.127 0.000 1.277 162 A HN 0.827 nan 8.150 nan 0.000 0.425 163 G N -0.345 108.438 108.800 -0.029 0.000 2.720 163 G HA2 0.711 4.672 3.960 0.002 0.000 0.295 163 G HA3 0.711 4.672 3.960 0.002 0.000 0.295 163 G C -1.137 173.736 174.900 -0.045 0.000 1.437 163 G CA 0.076 45.152 45.100 -0.041 0.000 0.886 163 G HN 1.779 nan 8.290 nan 0.000 0.509 164 V N -1.395 118.499 119.914 -0.034 0.000 2.962 164 V HA 0.927 5.048 4.120 0.002 0.000 0.313 164 V C 0.345 176.412 176.094 -0.044 0.000 1.099 164 V CA -1.088 61.196 62.300 -0.026 0.000 0.971 164 V CB 1.428 33.249 31.823 -0.003 0.000 1.028 164 V HN 1.649 nan 8.190 nan 0.000 0.430 165 A N 2.024 124.822 122.820 -0.037 0.000 2.320 165 A HA 0.760 5.082 4.320 0.002 0.000 0.287 165 A C -0.366 177.203 177.584 -0.025 0.000 1.181 165 A CA -0.453 51.557 52.037 -0.046 0.000 0.831 165 A CB 0.984 19.963 19.000 -0.036 0.000 1.102 165 A HN 1.385 nan 8.150 nan 0.000 0.513 166 V N 2.387 122.279 119.914 -0.035 0.000 2.715 166 V HA 0.916 5.037 4.120 0.002 0.000 0.310 166 V C 0.472 176.563 176.094 -0.005 0.000 1.054 166 V CA 0.644 62.940 62.300 -0.008 0.000 0.928 166 V CB 2.101 33.927 31.823 0.006 0.000 1.007 166 V HN 1.424 nan 8.190 nan 0.000 0.437 167 G N 3.646 112.455 108.800 0.015 0.000 2.663 167 G HA2 0.523 4.484 3.960 0.002 0.000 0.299 167 G HA3 0.523 4.484 3.960 0.002 0.000 0.299 167 G C -1.801 173.120 174.900 0.036 0.000 1.372 167 G CA -0.723 44.390 45.100 0.022 0.000 0.781 167 G HN 0.683 nan 8.290 nan 0.000 0.491 168 K N -0.115 120.309 120.400 0.040 0.000 2.413 168 K HA 0.659 4.980 4.320 0.002 0.000 0.257 168 K C 0.533 177.163 176.600 0.050 0.000 0.946 168 K CA -0.352 55.962 56.287 0.046 0.000 0.823 168 K CB 1.769 34.299 32.500 0.050 0.000 1.109 168 K HN 0.568 nan 8.250 nan 0.000 0.427 169 A N 3.115 125.964 122.820 0.050 0.000 2.536 169 A HA 0.131 4.452 4.320 0.002 0.000 0.219 169 A C 0.078 177.696 177.584 0.056 0.000 1.926 169 A CA 0.507 52.579 52.037 0.058 0.000 0.710 169 A CB -0.117 18.914 19.000 0.052 0.000 1.364 169 A HN 0.710 nan 8.150 nan 0.000 0.522 170 D N -0.386 120.039 120.400 0.043 0.000 3.139 170 D HA 0.422 5.063 4.640 0.002 0.000 0.268 170 D C 0.769 177.087 176.300 0.031 0.000 1.322 170 D CA 0.896 54.917 54.000 0.035 0.000 0.940 170 D CB -0.051 40.763 40.800 0.022 0.000 1.050 170 D HN 0.768 nan 8.370 nan 0.000 0.503 171 G N -0.178 108.644 108.800 0.036 0.000 2.184 171 G HA2 -0.284 3.677 3.960 0.002 0.000 0.264 171 G HA3 -0.284 3.677 3.960 0.002 0.000 0.264 171 G C 0.438 175.358 174.900 0.033 0.000 0.975 171 G CA 0.235 45.355 45.100 0.034 0.000 0.642 171 G HN 0.386 nan 8.290 nan 0.000 0.536 172 V N 1.516 121.450 119.914 0.033 0.000 2.427 172 V HA 0.536 4.657 4.120 0.002 0.000 0.286 172 V C 0.922 177.036 176.094 0.035 0.000 1.034 172 V CA -0.802 61.516 62.300 0.031 0.000 0.893 172 V CB 1.724 33.563 31.823 0.027 0.000 0.982 172 V HN 0.297 nan 8.190 nan 0.000 0.452 173 I N 6.355 126.946 120.570 0.034 0.000 2.471 173 I HA 0.299 4.470 4.170 0.002 0.000 0.286 173 I C 0.055 176.191 176.117 0.032 0.000 1.079 173 I CA 0.451 61.772 61.300 0.036 0.000 1.398 173 I CB 0.395 38.417 38.000 0.037 0.000 1.403 173 I HN 0.588 nan 8.210 nan 0.000 0.530 174 I N 4.708 125.298 120.570 0.033 0.000 2.785 174 I HA 0.607 4.778 4.170 0.002 0.000 0.302 174 I C -1.203 174.932 176.117 0.030 0.000 1.069 174 I CA -1.162 60.157 61.300 0.032 0.000 1.045 174 I CB 2.058 40.079 38.000 0.035 0.000 1.236 174 I HN 0.318 nan 8.210 nan 0.000 0.429 175 L N 3.870 125.112 121.223 0.032 0.000 2.307 175 L HA 0.566 4.907 4.340 0.002 0.000 0.284 175 L C -0.698 176.194 176.870 0.037 0.000 1.023 175 L CA 0.398 55.257 54.840 0.031 0.000 0.810 175 L CB 1.080 43.159 42.059 0.034 0.000 1.231 175 L HN 0.826 nan 8.230 nan 0.000 0.423 176 D N 3.543 123.962 120.400 0.032 0.000 4.353 176 D HA -0.181 4.461 4.640 0.002 0.000 0.242 176 D C -1.139 175.184 176.300 0.038 0.000 1.063 176 D CA 0.694 54.717 54.000 0.037 0.000 1.224 176 D CB -0.187 40.648 40.800 0.058 0.000 0.831 176 D HN 0.512 nan 8.370 nan 0.000 0.405 177 L N 2.795 124.035 121.223 0.028 0.000 2.417 177 L HA 0.320 4.661 4.340 0.002 0.000 0.268 177 L C 1.576 178.470 176.870 0.039 0.000 1.158 177 L CA -0.465 54.394 54.840 0.032 0.000 0.819 177 L CB 0.641 42.712 42.059 0.020 0.000 1.112 177 L HN 0.390 nan 8.230 nan 0.000 0.458 178 N N 0.727 119.456 118.700 0.048 0.000 2.381 178 N HA -0.032 4.709 4.740 0.002 0.000 0.254 178 N C 0.906 176.444 175.510 0.047 0.000 1.264 178 N CA -0.619 52.463 53.050 0.053 0.000 0.942 178 N CB 1.048 39.575 38.487 0.066 0.000 1.190 178 N HN 0.580 nan 8.380 nan 0.000 0.495 179 E N 0.460 120.689 120.200 0.049 0.000 2.058 179 E HA -0.182 4.170 4.350 0.002 0.000 0.194 179 E C 1.407 178.038 176.600 0.051 0.000 0.997 179 E CA 1.698 58.121 56.400 0.039 0.000 0.801 179 E CB -0.251 29.476 29.700 0.044 0.000 0.746 179 E HN 0.595 nan 8.360 nan 0.000 0.450 180 T N 0.885 115.498 114.554 0.099 0.000 2.708 180 T HA -0.128 4.223 4.350 0.002 0.000 0.266 180 T C 1.736 176.561 174.700 0.208 0.000 1.037 180 T CA 1.462 63.678 62.100 0.193 0.000 1.146 180 T CB -0.177 68.810 68.868 0.198 0.000 0.865 180 T HN 0.267 nan 8.240 nan 0.000 0.435 181 E N 0.685 120.964 120.200 0.132 0.000 2.150 181 E HA -0.123 4.228 4.350 0.002 0.000 0.193 181 E C 2.078 178.720 176.600 0.070 0.000 0.985 181 E CA 0.687 57.156 56.400 0.115 0.000 0.814 181 E CB -0.039 29.708 29.700 0.079 0.000 0.752 181 E HN 0.348 nan 8.360 nan 0.000 0.466 182 D N 0.413 120.829 120.400 0.027 0.000 2.117 182 D HA -0.140 4.502 4.640 0.002 0.000 0.198 182 D C 1.932 178.188 176.300 -0.074 0.000 0.982 182 D CA 1.023 55.011 54.000 -0.019 0.000 0.828 182 D CB 0.127 40.910 40.800 -0.029 0.000 0.967 182 D HN 0.166 nan 8.370 nan 0.000 0.464 183 M N -1.193 118.323 119.600 -0.140 0.000 2.066 183 M HA -0.157 4.324 4.480 0.002 0.000 0.259 183 M C 2.070 178.139 176.300 -0.384 0.000 1.074 183 M CA 1.657 56.726 55.300 -0.386 0.000 1.114 183 M CB -0.438 31.751 32.600 -0.686 0.000 1.306 183 M HN 0.112 nan 8.290 nan 0.000 0.411 184 W N 0.025 121.328 121.300 0.005 0.000 2.942 184 W HA 0.251 4.912 4.660 0.001 0.000 0.263 184 W C 1.348 177.870 176.519 0.006 0.000 1.296 184 W CA -0.319 57.029 57.345 0.005 0.000 1.504 184 W CB -0.438 29.026 29.460 0.006 0.000 1.096 184 W HN 0.125 nan 8.180 nan 0.000 0.639 185 G N 0.689 109.598 108.800 0.182 0.000 2.569 185 G HA2 0.080 4.041 3.960 0.002 0.000 0.249 185 G HA3 0.080 4.041 3.960 0.002 0.000 0.249 185 G C 0.283 175.229 174.900 0.076 0.000 1.216 185 G CA -0.336 44.834 45.100 0.117 0.000 0.845 185 G HN 0.122 nan 8.290 nan 0.000 0.568 186 E N -0.050 120.190 120.200 0.065 0.000 2.204 186 E HA 0.198 4.549 4.350 0.002 0.000 0.195 186 E C 1.129 177.747 176.600 0.030 0.000 0.990 186 E CA 1.384 57.812 56.400 0.047 0.000 0.821 186 E CB 0.142 29.870 29.700 0.046 0.000 0.750 186 E HN 0.589 nan 8.360 nan 0.000 0.477 187 A N 0.456 123.293 122.820 0.029 0.000 2.520 187 A HA 0.526 4.847 4.320 0.002 0.000 0.298 187 A C -1.744 175.844 177.584 0.007 0.000 1.051 187 A CA -0.777 51.271 52.037 0.018 0.000 0.690 187 A CB 1.610 20.629 19.000 0.032 0.000 1.281 187 A HN -0.020 nan 8.150 nan 0.000 0.402 188 D N 1.293 121.685 120.400 -0.013 0.000 2.620 188 D HA 0.506 5.147 4.640 0.002 0.000 0.252 188 D C -0.895 175.371 176.300 -0.057 0.000 1.207 188 D CA -0.029 53.953 54.000 -0.030 0.000 0.884 188 D CB 1.112 41.889 40.800 -0.037 0.000 1.262 188 D HN 0.481 nan 8.370 nan 0.000 0.552 189 M N 5.713 125.266 119.600 -0.078 0.000 1.986 189 M HA 0.366 4.847 4.480 0.002 0.000 0.247 189 M C -2.736 173.437 176.300 -0.213 0.000 0.851 189 M CA -1.810 53.396 55.300 -0.156 0.000 0.785 189 M CB 1.667 34.185 32.600 -0.138 0.000 1.554 189 M HN 0.102 nan 8.290 nan 0.000 0.361 190 P HA 0.168 nan 4.420 nan 0.000 0.264 190 P C -1.069 176.049 177.300 -0.303 0.000 1.193 190 P CA 0.476 63.461 63.100 -0.192 0.000 0.763 190 P CB 0.618 32.231 31.700 -0.146 0.000 0.810 191 I N 1.972 122.413 120.570 -0.215 0.000 2.569 191 I HA 0.562 4.733 4.170 0.002 0.000 0.290 191 I C -0.318 175.779 176.117 -0.033 0.000 1.088 191 I CA -0.889 60.312 61.300 -0.165 0.000 1.047 191 I CB 2.303 40.242 38.000 -0.103 0.000 1.237 191 I HN 0.291 nan 8.210 nan 0.000 0.421 192 A N 7.612 130.444 122.820 0.020 0.000 2.365 192 A HA 0.970 5.291 4.320 0.002 0.000 0.318 192 A C -0.779 176.833 177.584 0.048 0.000 1.091 192 A CA -0.599 51.448 52.037 0.018 0.000 0.763 192 A CB 1.874 20.871 19.000 -0.004 0.000 1.248 192 A HN 0.696 nan 8.150 nan 0.000 0.442 193 M N 1.630 121.237 119.600 0.011 0.000 2.572 193 M HA 0.432 4.913 4.480 0.002 0.000 0.299 193 M C -0.937 175.327 176.300 -0.061 0.000 1.205 193 M CA -0.278 55.015 55.300 -0.012 0.000 0.876 193 M CB 2.324 34.899 32.600 -0.041 0.000 1.728 193 M HN 0.689 nan 8.290 nan 0.000 0.458 194 M N 2.743 122.299 119.600 -0.073 0.000 2.589 194 M HA 0.221 4.702 4.480 0.002 0.000 0.340 194 M C -1.875 174.290 176.300 -0.226 0.000 1.308 194 M CA -1.580 53.646 55.300 -0.123 0.000 1.332 194 M CB 0.432 32.999 32.600 -0.055 0.000 1.219 194 M HN 0.218 nan 8.290 nan 0.000 0.467 195 P HA -0.074 nan 4.420 nan 0.000 0.218 195 P C 1.101 178.179 177.300 -0.369 0.000 1.149 195 P CA 1.210 64.023 63.100 -0.479 0.000 0.817 195 P CB 0.276 31.476 31.700 -0.832 0.000 0.785 196 S N -0.765 114.700 115.700 -0.391 0.000 2.402 196 S HA -0.019 4.452 4.470 0.002 0.000 0.229 196 S C 1.578 176.131 174.600 -0.079 0.000 1.021 196 S CA 0.989 59.108 58.200 -0.135 0.000 0.974 196 S CB -0.822 62.378 63.200 0.001 0.000 0.800 196 S HN 0.140 nan 8.310 nan 0.000 0.484 197 L N 0.842 122.013 121.223 -0.087 0.000 2.592 197 L HA 0.247 4.589 4.340 0.002 0.000 0.227 197 L C -0.035 176.805 176.870 -0.050 0.000 1.127 197 L CA -0.038 54.773 54.840 -0.048 0.000 0.884 197 L CB -0.625 41.415 42.059 -0.031 0.000 1.065 197 L HN 0.262 nan 8.230 nan 0.000 0.457 198 N N 0.777 119.431 118.700 -0.077 0.000 2.725 198 N HA -0.180 4.561 4.740 0.002 0.000 0.251 198 N C -0.477 175.016 175.510 -0.027 0.000 1.031 198 N CA 0.168 53.180 53.050 -0.063 0.000 0.720 198 N CB -0.468 37.986 38.487 -0.055 0.000 0.930 198 N HN 0.304 nan 8.380 nan 0.000 0.543 199 Q N 0.568 120.353 119.800 -0.025 0.000 2.331 199 Q HA 0.402 4.744 4.340 0.002 0.000 0.267 199 Q C -0.436 175.583 176.000 0.033 0.000 1.006 199 Q CA -0.572 55.235 55.803 0.006 0.000 0.818 199 Q CB 2.226 30.962 28.738 -0.004 0.000 1.276 199 Q HN 0.089 nan 8.270 nan 0.000 0.450 200 V N 2.499 122.458 119.914 0.074 0.000 2.461 200 V HA 0.184 4.305 4.120 0.002 0.000 0.275 200 V C 1.016 177.163 176.094 0.089 0.000 1.047 200 V CA 0.184 62.559 62.300 0.125 0.000 0.955 200 V CB 1.256 33.204 31.823 0.209 0.000 0.988 200 V HN 0.837 nan 8.190 nan 0.000 0.471 201 T N 4.219 118.824 114.554 0.085 0.000 3.056 201 T HA 0.309 4.660 4.350 0.002 0.000 0.241 201 T C 0.153 174.889 174.700 0.061 0.000 1.006 201 T CA 0.365 62.497 62.100 0.054 0.000 1.115 201 T CB 0.184 69.071 68.868 0.032 0.000 0.939 201 T HN 0.414 nan 8.240 nan 0.000 0.462 202 L N 0.831 122.103 121.223 0.081 0.000 2.408 202 L HA 0.717 5.058 4.340 0.002 0.000 0.268 202 L C -2.102 174.860 176.870 0.154 0.000 0.986 202 L CA -1.094 53.791 54.840 0.075 0.000 0.820 202 L CB 2.359 44.424 42.059 0.009 0.000 1.303 202 L HN 0.170 nan 8.230 nan 0.000 0.411 203 F N 3.576 123.514 119.950 -0.020 0.000 2.689 203 F HA 0.487 5.015 4.527 0.002 0.000 0.332 203 F C -1.177 174.602 175.800 -0.036 0.000 1.209 203 F CA -0.094 57.893 58.000 -0.021 0.000 1.028 203 F CB 1.661 40.645 39.000 -0.026 0.000 1.291 203 F HN 0.480 nan 8.300 nan 0.000 0.500 204 Q N 5.452 125.149 119.800 -0.173 0.000 2.340 204 Q HA 0.620 4.961 4.340 0.002 0.000 0.276 204 Q C -2.031 173.881 176.000 -0.145 0.000 1.048 204 Q CA -1.179 54.588 55.803 -0.059 0.000 0.832 204 Q CB 3.538 32.232 28.738 -0.074 0.000 1.373 204 Q HN 0.645 nan 8.270 nan 0.000 0.409 205 L N 2.289 123.492 121.223 -0.033 0.000 2.409 205 L HA 0.563 4.905 4.340 0.002 0.000 0.272 205 L C -1.777 175.075 176.870 -0.030 0.000 0.980 205 L CA -0.119 54.699 54.840 -0.037 0.000 0.826 205 L CB 1.782 43.853 42.059 0.019 0.000 1.268 205 L HN 0.750 nan 8.230 nan 0.000 0.407 206 N N 3.663 122.340 118.700 -0.038 0.000 2.354 206 N HA 0.932 5.673 4.740 0.002 0.000 0.287 206 N C -0.138 175.356 175.510 -0.026 0.000 1.016 206 N CA -0.107 52.923 53.050 -0.034 0.000 0.871 206 N CB 2.187 40.648 38.487 -0.044 0.000 1.299 206 N HN 1.019 nan 8.380 nan 0.000 0.482 207 G N 0.190 108.978 108.800 -0.019 0.000 2.297 207 G HA2 0.132 4.094 3.960 0.002 0.000 0.209 207 G HA3 0.132 4.094 3.960 0.002 0.000 0.209 207 G C -1.500 173.398 174.900 -0.002 0.000 1.267 207 G CA -0.628 44.467 45.100 -0.009 0.000 1.127 207 G HN 0.752 nan 8.290 nan 0.000 0.498 208 S N -0.365 115.341 115.700 0.010 0.000 2.547 208 S HA 0.845 5.316 4.470 0.002 0.000 0.281 208 S C -0.438 174.180 174.600 0.030 0.000 1.118 208 S CA -0.353 57.855 58.200 0.013 0.000 0.947 208 S CB 1.038 64.246 63.200 0.013 0.000 1.053 208 S HN 0.689 nan 8.310 nan 0.000 0.482 209 M N 2.568 122.188 119.600 0.033 0.000 2.413 209 M HA 0.275 4.756 4.480 0.002 0.000 0.287 209 M C -0.460 175.876 176.300 0.059 0.000 1.186 209 M CA -0.621 54.717 55.300 0.064 0.000 0.927 209 M CB 2.510 35.178 32.600 0.113 0.000 1.715 209 M HN 0.732 nan 8.290 nan 0.000 0.478 210 T N -0.874 113.724 114.554 0.073 0.000 2.913 210 T HA 0.333 4.684 4.350 0.002 0.000 0.297 210 T C -2.178 172.595 174.700 0.122 0.000 1.029 210 T CA -1.339 60.803 62.100 0.070 0.000 1.104 210 T CB 0.738 69.642 68.868 0.060 0.000 0.964 210 T HN 0.355 nan 8.240 nan 0.000 0.532 211 P HA -0.145 nan 4.420 nan 0.000 0.218 211 P C 0.906 178.366 177.300 0.266 0.000 1.152 211 P CA 1.204 64.421 63.100 0.194 0.000 0.857 211 P CB 0.043 31.810 31.700 0.112 0.000 0.787 212 D N -0.553 119.941 120.400 0.157 0.000 2.077 212 D HA -0.144 4.497 4.640 0.002 0.000 0.196 212 D C 1.921 178.291 176.300 0.116 0.000 0.986 212 D CA 1.148 55.219 54.000 0.117 0.000 0.829 212 D CB -0.792 40.054 40.800 0.077 0.000 0.983 212 D HN 0.306 nan 8.370 nan 0.000 0.453 213 E N -0.035 120.238 120.200 0.121 0.000 2.097 213 E HA -0.200 4.151 4.350 0.002 0.000 0.196 213 E C 1.967 178.657 176.600 0.149 0.000 1.000 213 E CA 0.708 57.176 56.400 0.112 0.000 0.804 213 E CB -0.317 29.445 29.700 0.103 0.000 0.740 213 E HN 0.261 nan 8.360 nan 0.000 0.454 214 F N 1.879 121.866 119.950 0.061 0.000 2.065 214 F HA -0.233 4.295 4.527 0.002 0.000 0.298 214 F C 2.206 178.089 175.800 0.137 0.000 1.112 214 F CA 1.748 59.794 58.000 0.075 0.000 1.212 214 F CB -0.178 38.848 39.000 0.044 0.000 0.975 214 F HN -0.231 nan 8.300 nan 0.000 0.476 215 R N -0.204 120.142 120.500 -0.257 0.000 2.115 215 R HA -0.130 4.211 4.340 0.002 0.000 0.230 215 R C 2.346 178.607 176.300 -0.065 0.000 1.111 215 R CA 1.626 57.569 56.100 -0.262 0.000 0.976 215 R CB -0.297 29.969 30.300 -0.056 0.000 0.870 215 R HN 0.501 nan 8.270 nan 0.000 0.445 216 Q N -0.424 119.369 119.800 -0.012 0.000 2.016 216 Q HA -0.087 4.254 4.340 0.002 0.000 0.200 216 Q C 2.189 178.198 176.000 0.015 0.000 0.978 216 Q CA 1.617 57.423 55.803 0.005 0.000 0.833 216 Q CB -0.124 28.627 28.738 0.022 0.000 0.895 216 Q HN 0.341 nan 8.270 nan 0.000 0.427 217 A N 0.563 123.404 122.820 0.034 0.000 1.940 217 A HA -0.217 4.104 4.320 0.002 0.000 0.219 217 A C 1.877 179.518 177.584 0.096 0.000 1.176 217 A CA 1.218 53.288 52.037 0.055 0.000 0.631 217 A CB -0.785 18.257 19.000 0.069 0.000 0.814 217 A HN 0.434 nan 8.150 nan 0.000 0.446 218 F N 1.475 121.335 119.950 -0.150 0.000 2.095 218 F HA -0.164 4.365 4.527 0.002 0.000 0.298 218 F C 1.776 177.522 175.800 -0.090 0.000 1.104 218 F CA 1.808 59.721 58.000 -0.145 0.000 1.232 218 F CB -0.585 38.214 39.000 -0.336 0.000 0.987 218 F HN 0.274 nan 8.300 nan 0.000 0.475 219 D N 0.099 120.426 120.400 -0.121 0.000 2.144 219 D HA -0.171 4.470 4.640 0.002 0.000 0.199 219 D C 2.327 178.556 176.300 -0.119 0.000 0.984 219 D CA 1.207 55.092 54.000 -0.191 0.000 0.834 219 D CB -0.601 40.130 40.800 -0.115 0.000 0.955 219 D HN 0.321 nan 8.370 nan 0.000 0.465 220 L N 0.940 122.133 121.223 -0.050 0.000 2.056 220 L HA -0.021 4.320 4.340 0.002 0.000 0.207 220 L C 2.169 179.026 176.870 -0.022 0.000 1.078 220 L CA 1.675 56.500 54.840 -0.025 0.000 0.749 220 L CB -0.790 41.270 42.059 0.001 0.000 0.901 220 L HN -0.035 nan 8.230 nan 0.000 0.433 221 A N -0.860 121.958 122.820 -0.003 0.000 1.917 221 A HA -0.219 4.102 4.320 0.002 0.000 0.219 221 A C 2.268 179.838 177.584 -0.024 0.000 1.182 221 A CA 2.372 54.415 52.037 0.010 0.000 0.633 221 A CB -1.281 17.763 19.000 0.074 0.000 0.819 221 A HN 0.335 nan 8.150 nan 0.000 0.448 222 V N -0.095 119.769 119.914 -0.084 0.000 2.255 222 V HA -0.321 3.800 4.120 0.002 0.000 0.247 222 V C 2.467 178.520 176.094 -0.069 0.000 1.051 222 V CA 2.508 64.742 62.300 -0.111 0.000 1.018 222 V CB -0.760 30.942 31.823 -0.202 0.000 0.641 222 V HN 0.573 nan 8.190 nan 0.000 0.445 223 K N 0.113 120.477 120.400 -0.061 0.000 2.074 223 K HA -0.165 4.156 4.320 0.002 0.000 0.209 223 K C 2.221 178.812 176.600 -0.016 0.000 1.048 223 K CA 1.597 57.864 56.287 -0.035 0.000 0.926 223 K CB -0.719 31.765 32.500 -0.027 0.000 0.713 223 K HN 0.582 nan 8.250 nan 0.000 0.444 224 G N 1.326 110.121 108.800 -0.009 0.000 2.433 224 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 224 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 224 G C 1.498 176.397 174.900 -0.002 0.000 1.186 224 G CA 0.806 45.907 45.100 0.002 0.000 0.779 224 G HN 0.153 nan 8.290 nan 0.000 0.543 225 I N 1.323 121.891 120.570 -0.003 0.000 2.185 225 I HA -0.256 3.915 4.170 0.002 0.000 0.246 225 I C 2.512 178.648 176.117 0.032 0.000 1.088 225 I CA 1.072 62.376 61.300 0.007 0.000 1.347 225 I CB -0.179 37.812 38.000 -0.016 0.000 1.041 225 I HN 0.107 nan 8.210 nan 0.000 0.415 226 N N 0.814 119.523 118.700 0.015 0.000 2.120 226 N HA -0.121 4.620 4.740 0.002 0.000 0.188 226 N C 1.887 177.432 175.510 0.058 0.000 1.024 226 N CA 1.422 54.505 53.050 0.055 0.000 0.852 226 N CB -0.331 38.168 38.487 0.019 0.000 1.003 226 N HN 0.373 nan 8.380 nan 0.000 0.424 227 I N 1.007 121.571 120.570 -0.009 0.000 2.226 227 I HA -0.209 3.962 4.170 0.002 0.000 0.245 227 I C 2.001 178.032 176.117 -0.142 0.000 1.100 227 I CA 0.880 62.126 61.300 -0.090 0.000 1.374 227 I CB -0.219 37.706 38.000 -0.124 0.000 1.057 227 I HN 0.024 nan 8.210 nan 0.000 0.413 228 I N -0.340 120.187 120.570 -0.072 0.000 2.226 228 I HA -0.334 3.837 4.170 0.002 0.000 0.245 228 I C 2.629 178.778 176.117 0.053 0.000 1.100 228 I CA 1.479 62.764 61.300 -0.024 0.000 1.374 228 I CB -0.545 37.496 38.000 0.069 0.000 1.057 228 I HN 0.198 nan 8.210 nan 0.000 0.413 229 Y N 2.350 122.630 120.300 -0.034 0.000 2.256 229 Y HA -0.272 4.279 4.550 0.002 0.000 0.288 229 Y C 2.346 178.227 175.900 -0.031 0.000 1.155 229 Y CA 1.528 59.619 58.100 -0.015 0.000 1.203 229 Y CB -0.495 37.956 38.460 -0.015 0.000 0.980 229 Y HN 0.219 nan 8.280 nan 0.000 0.530 230 N N 0.151 118.783 118.700 -0.113 0.000 2.188 230 N HA -0.125 4.617 4.740 0.002 0.000 0.184 230 N C 1.876 177.272 175.510 -0.191 0.000 1.018 230 N CA 1.531 54.466 53.050 -0.192 0.000 0.858 230 N CB -0.348 38.073 38.487 -0.110 0.000 0.989 230 N HN 0.416 nan 8.380 nan 0.000 0.426 231 L N 1.277 122.395 121.223 -0.175 0.000 2.109 231 L HA -0.071 4.270 4.340 0.002 0.000 0.207 231 L C 2.142 178.922 176.870 -0.150 0.000 1.086 231 L CA 0.936 55.671 54.840 -0.175 0.000 0.760 231 L CB -0.344 41.581 42.059 -0.222 0.000 0.910 231 L HN 0.118 nan 8.230 nan 0.000 0.437 232 E N 0.051 120.180 120.200 -0.118 0.000 2.051 232 E HA -0.204 4.147 4.350 0.002 0.000 0.192 232 E C 2.373 178.892 176.600 -0.135 0.000 0.991 232 E CA 0.852 57.207 56.400 -0.076 0.000 0.799 232 E CB -0.064 29.646 29.700 0.017 0.000 0.748 232 E HN 0.335 nan 8.360 nan 0.000 0.449 233 R N 0.672 121.023 120.500 -0.248 0.000 2.103 233 R HA -0.192 4.149 4.340 0.002 0.000 0.242 233 R C 2.314 178.532 176.300 -0.136 0.000 1.142 233 R CA 1.437 57.401 56.100 -0.227 0.000 0.960 233 R CB -0.209 29.903 30.300 -0.313 0.000 0.858 233 R HN 0.100 nan 8.270 nan 0.000 0.439 234 E N 0.588 120.709 120.200 -0.131 0.000 2.072 234 E HA -0.087 4.264 4.350 0.002 0.000 0.191 234 E C 1.701 178.256 176.600 -0.076 0.000 0.985 234 E CA 1.591 57.935 56.400 -0.094 0.000 0.801 234 E CB -0.213 29.429 29.700 -0.098 0.000 0.750 234 E HN 0.292 nan 8.360 nan 0.000 0.452 235 A N 0.123 122.890 122.820 -0.089 0.000 2.019 235 A HA -0.123 4.198 4.320 0.002 0.000 0.219 235 A C 2.112 179.678 177.584 -0.030 0.000 1.164 235 A CA 1.268 53.265 52.037 -0.066 0.000 0.644 235 A CB -0.570 18.377 19.000 -0.089 0.000 0.805 235 A HN 0.341 nan 8.150 nan 0.000 0.449 236 L N -0.624 120.577 121.223 -0.038 0.000 2.044 236 L HA -0.069 4.272 4.340 0.002 0.000 0.205 236 L C 2.351 179.212 176.870 -0.015 0.000 1.075 236 L CA 2.077 56.904 54.840 -0.021 0.000 0.747 236 L CB -0.473 41.568 42.059 -0.031 0.000 0.903 236 L HN 0.300 nan 8.230 nan 0.000 0.435 237 K N -1.009 119.377 120.400 -0.024 0.000 2.001 237 K HA -0.070 4.251 4.320 0.002 0.000 0.208 237 K C 1.888 178.487 176.600 -0.003 0.000 1.048 237 K CA 1.666 57.944 56.287 -0.015 0.000 0.932 237 K CB -0.231 32.255 32.500 -0.023 0.000 0.715 237 K HN 0.399 nan 8.250 nan 0.000 0.437 238 S N -0.339 115.361 115.700 0.000 0.000 2.556 238 S HA 0.193 4.664 4.470 0.002 0.000 0.216 238 S C 0.530 175.160 174.600 0.051 0.000 0.970 238 S CA 0.002 58.215 58.200 0.022 0.000 0.912 238 S CB 0.368 63.581 63.200 0.022 0.000 0.790 238 S HN 0.165 nan 8.310 nan 0.000 0.504 239 K N -1.036 119.389 120.400 0.041 0.000 3.548 239 K HA -0.214 4.107 4.320 0.002 0.000 0.310 239 K C -0.704 175.985 176.600 0.149 0.000 1.282 239 K CA 1.712 58.038 56.287 0.065 0.000 1.008 239 K CB -1.719 30.810 32.500 0.049 0.000 1.265 239 K HN 0.726 nan 8.250 nan 0.000 0.430 240 Y N -1.110 119.169 120.300 -0.036 0.000 2.399 240 Y HA 0.531 5.082 4.550 0.002 0.000 0.327 240 Y C -1.501 174.373 175.900 -0.044 0.000 1.111 240 Y CA -1.121 56.954 58.100 -0.041 0.000 1.047 240 Y CB 1.733 40.175 38.460 -0.029 0.000 1.259 240 Y HN -0.232 nan 8.280 nan 0.000 0.434 241 V N 5.845 125.379 119.914 -0.633 0.000 2.686 241 V HA 0.483 4.604 4.120 0.002 0.000 0.306 241 V C -1.109 174.639 176.094 -0.576 0.000 1.065 241 V CA -0.830 61.179 62.300 -0.486 0.000 0.894 241 V CB 2.170 33.831 31.823 -0.271 0.000 1.004 241 V HN 0.759 nan 8.190 nan 0.000 0.424 242 E N 3.342 123.313 120.200 -0.381 0.000 2.234 242 E HA 0.539 4.890 4.350 0.002 0.000 0.266 242 E C -1.863 174.730 176.600 -0.011 0.000 0.877 242 E CA -0.580 55.691 56.400 -0.214 0.000 0.758 242 E CB 2.809 32.386 29.700 -0.205 0.000 1.170 242 E HN 0.527 nan 8.360 nan 0.000 0.415 243 F N 2.388 122.257 119.950 -0.135 0.000 2.577 243 F HA 0.419 4.947 4.527 0.002 0.000 0.344 243 F C -0.285 175.484 175.800 -0.051 0.000 1.145 243 F CA -0.583 57.367 58.000 -0.084 0.000 0.996 243 F CB 0.483 39.436 39.000 -0.079 0.000 1.248 243 F HN 0.359 nan 8.300 nan 0.000 0.447 244 K N 4.631 124.703 120.400 -0.547 0.000 2.350 244 K HA 0.245 4.566 4.320 0.002 0.000 0.279 244 K C 0.158 176.222 176.600 -0.892 0.000 1.027 244 K CA -0.321 55.663 56.287 -0.506 0.000 0.969 244 K CB -0.048 32.265 32.500 -0.311 0.000 0.954 244 K HN 0.804 nan 8.250 nan 0.000 0.474 245 E N 0.886 120.798 120.200 -0.480 0.000 2.568 245 E HA 0.319 4.671 4.350 0.002 0.000 0.262 245 E C 0.381 176.797 176.600 -0.306 0.000 0.961 245 E CA 1.022 57.232 56.400 -0.316 0.000 0.945 245 E CB 0.236 29.877 29.700 -0.099 0.000 0.924 245 E HN 0.801 nan 8.360 nan 0.000 0.467 246 E N 1.252 121.400 120.200 -0.087 0.000 2.335 246 E HA 0.478 4.829 4.350 0.002 0.000 0.280 246 E C -0.168 176.523 176.600 0.151 0.000 0.918 246 E CA -0.398 56.030 56.400 0.047 0.000 0.765 246 E CB 1.409 31.169 29.700 0.101 0.000 1.218 246 E HN 0.605 nan 8.360 nan 0.000 0.425 247 G N 0.552 109.403 108.800 0.086 0.000 2.544 247 G HA2 0.455 4.417 3.960 0.002 0.000 0.242 247 G HA3 0.455 4.417 3.960 0.002 0.000 0.242 247 G C 0.676 175.627 174.900 0.084 0.000 1.247 247 G CA 0.287 45.432 45.100 0.074 0.000 0.840 247 G HN 0.822 nan 8.290 nan 0.000 0.578 248 V N 0.000 119.952 119.914 0.064 0.000 2.409 248 V HA 0.000 4.121 4.120 0.002 0.000 0.244 248 V CA 0.000 62.328 62.300 0.047 0.000 1.235 248 V CB 0.000 31.840 31.823 0.029 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556