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 1va0_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRVYLVGAGP GDPELLTLKA YRLLKEAPVV LYDRLVDERV LALAPGEKVY DATA SEQUENCE VXXXXXXXXX XEEIHRLLLR HARAHPFVVR LKGGDPMVFG RGGEEVLFLL DATA SEQUENCE RHGVPVEVVP GVTSLLASGL PLTHRGLAHG FAAVSGVLEG GGYPDLRPFA DATA SEQUENCE RVPTLVVLMG VGRRVWIAKE LLRLGRDPRE PTLFVERAST PKERRVHARL DATA SEQUENCE EEVAEGKVEV RPPALWILGE VVRVFAEKEA PVDALAL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.959 174.900 0.098 0.000 0.946 2 G CA 0.000 45.166 45.100 0.111 0.000 0.502 3 R N -0.249 120.330 120.500 0.131 0.000 2.540 3 R HA 0.683 5.023 4.340 0.000 0.000 0.287 3 R C -1.248 175.092 176.300 0.067 0.000 0.980 3 R CA -0.383 55.743 56.100 0.043 0.000 0.966 3 R CB 1.770 32.050 30.300 -0.033 0.000 1.106 3 R HN 0.278 nan 8.270 nan 0.000 0.480 4 V N 4.543 124.426 119.914 -0.052 0.000 2.448 4 V HA 0.323 4.443 4.120 0.000 0.000 0.295 4 V C -1.200 174.817 176.094 -0.128 0.000 1.025 4 V CA -0.666 61.639 62.300 0.010 0.000 0.859 4 V CB 1.441 33.280 31.823 0.028 0.000 0.988 4 V HN 0.669 nan 8.190 nan 0.000 0.431 5 Y N 4.686 125.056 120.300 0.116 0.000 2.353 5 Y HA 0.517 5.067 4.550 0.000 0.000 0.340 5 Y C -0.057 175.879 175.900 0.060 0.000 0.972 5 Y CA -0.597 57.551 58.100 0.080 0.000 1.157 5 Y CB 1.625 40.142 38.460 0.095 0.000 1.157 5 Y HN 0.505 nan 8.280 nan 0.000 0.495 6 L N 5.968 127.270 121.223 0.132 0.000 2.270 6 L HA 0.521 4.862 4.340 0.000 0.000 0.286 6 L C -1.010 175.923 176.870 0.105 0.000 1.059 6 L CA -0.403 54.491 54.840 0.090 0.000 0.839 6 L CB 0.092 42.176 42.059 0.042 0.000 1.221 6 L HN 0.362 nan 8.230 nan 0.000 0.431 7 V N 4.283 124.261 119.914 0.107 0.000 2.483 7 V HA 0.642 4.762 4.120 0.000 0.000 0.295 7 V C 0.803 176.939 176.094 0.071 0.000 1.035 7 V CA -0.582 61.774 62.300 0.094 0.000 0.896 7 V CB 1.490 33.372 31.823 0.099 0.000 0.986 7 V HN 0.832 nan 8.190 nan 0.000 0.447 8 G N 2.397 111.236 108.800 0.065 0.000 2.355 8 G HA2 0.468 4.429 3.960 0.000 0.000 0.276 8 G HA3 0.468 4.429 3.960 0.000 0.000 0.276 8 G C 0.723 175.656 174.900 0.056 0.000 1.198 8 G CA 0.271 45.406 45.100 0.059 0.000 0.876 8 G HN 1.064 nan 8.290 nan 0.000 0.478 9 A N 1.940 124.792 122.820 0.054 0.000 2.169 9 A HA 0.582 4.902 4.320 0.000 0.000 0.212 9 A C 1.619 179.229 177.584 0.044 0.000 1.153 9 A CA 1.226 53.292 52.037 0.049 0.000 0.756 9 A CB -0.675 18.353 19.000 0.046 0.000 0.813 9 A HN 2.426 nan 8.150 nan 0.000 0.471 10 G N -0.680 108.147 108.800 0.045 0.000 2.757 10 G HA2 -0.143 3.817 3.960 0.000 0.000 0.638 10 G HA3 -0.143 3.817 3.960 0.000 0.000 0.638 10 G C -1.426 173.496 174.900 0.037 0.000 1.344 10 G CA -0.181 44.943 45.100 0.039 0.000 0.855 10 G HN 0.154 nan 8.290 nan 0.000 0.537 11 P HA 0.116 nan 4.420 nan 0.000 0.226 11 P C 1.345 178.659 177.300 0.024 0.000 1.153 11 P CA 2.710 65.826 63.100 0.027 0.000 0.777 11 P CB 0.277 31.989 31.700 0.020 0.000 0.794 12 G N -0.636 108.177 108.800 0.021 0.000 4.172 12 G HA2 -0.143 3.817 3.960 0.000 0.000 0.204 12 G HA3 -0.143 3.817 3.960 0.000 0.000 0.204 12 G C -0.447 174.461 174.900 0.013 0.000 1.256 12 G CA -0.099 45.012 45.100 0.018 0.000 0.886 12 G HN 0.349 nan 8.290 nan 0.000 0.344 13 D N 3.401 123.807 120.400 0.010 0.000 2.451 13 D HA 0.252 4.893 4.640 0.000 0.000 0.254 13 D C -0.150 176.152 176.300 0.005 0.000 1.204 13 D CA -1.215 52.787 54.000 0.004 0.000 0.896 13 D CB 1.635 42.435 40.800 0.000 0.000 1.136 13 D HN 0.191 nan 8.370 nan 0.000 0.499 14 P HA -0.166 nan 4.420 nan 0.000 0.219 14 P C 0.794 178.090 177.300 -0.008 0.000 1.146 14 P CA 0.966 64.073 63.100 0.011 0.000 0.808 14 P CB 0.313 32.023 31.700 0.016 0.000 0.779 15 E N -0.418 119.769 120.200 -0.023 0.000 2.409 15 E HA -0.027 4.323 4.350 0.000 0.000 0.198 15 E C 1.557 178.137 176.600 -0.034 0.000 1.024 15 E CA 0.394 56.767 56.400 -0.045 0.000 0.861 15 E CB -0.283 29.392 29.700 -0.041 0.000 0.788 15 E HN 0.358 nan 8.360 nan 0.000 0.521 16 L N 1.128 122.344 121.223 -0.012 0.000 2.629 16 L HA 0.176 4.516 4.340 0.000 0.000 0.230 16 L C 0.559 177.435 176.870 0.010 0.000 1.151 16 L CA -0.263 54.576 54.840 -0.002 0.000 0.924 16 L CB 0.061 42.123 42.059 0.005 0.000 1.137 16 L HN 0.041 nan 8.230 nan 0.000 0.457 17 L N 0.242 121.472 121.223 0.012 0.000 2.452 17 L HA 0.128 4.468 4.340 0.000 0.000 0.267 17 L C 1.062 177.949 176.870 0.029 0.000 1.188 17 L CA -0.077 54.785 54.840 0.037 0.000 0.821 17 L CB 1.066 43.168 42.059 0.072 0.000 1.102 17 L HN 0.202 nan 8.230 nan 0.000 0.470 18 T N -1.085 113.497 114.554 0.045 0.000 2.849 18 T HA 0.251 4.602 4.350 0.000 0.000 0.284 18 T C 1.390 176.123 174.700 0.056 0.000 1.004 18 T CA -0.820 61.302 62.100 0.037 0.000 1.021 18 T CB 0.846 69.738 68.868 0.040 0.000 1.013 18 T HN 0.437 nan 8.240 nan 0.000 0.527 19 L N 0.244 121.490 121.223 0.039 0.000 2.012 19 L HA -0.108 4.232 4.340 0.000 0.000 0.210 19 L C 2.969 179.900 176.870 0.101 0.000 1.073 19 L CA 1.753 56.632 54.840 0.064 0.000 0.748 19 L CB -0.684 41.395 42.059 0.033 0.000 0.891 19 L HN 0.834 nan 8.230 nan 0.000 0.431 20 K N 0.285 120.716 120.400 0.052 0.000 2.032 20 K HA -0.209 4.111 4.320 0.000 0.000 0.209 20 K C 2.173 178.780 176.600 0.012 0.000 1.048 20 K CA 1.531 57.828 56.287 0.018 0.000 0.927 20 K CB -0.127 32.379 32.500 0.010 0.000 0.712 20 K HN 0.273 nan 8.250 nan 0.000 0.441 21 A N 0.276 123.124 122.820 0.048 0.000 1.908 21 A HA -0.223 4.098 4.320 0.000 0.000 0.218 21 A C 2.084 179.706 177.584 0.063 0.000 1.181 21 A CA 1.672 53.738 52.037 0.049 0.000 0.627 21 A CB -0.972 18.069 19.000 0.069 0.000 0.818 21 A HN 0.606 nan 8.150 nan 0.000 0.445 22 Y N 0.601 120.887 120.300 -0.023 0.000 2.145 22 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 22 Y C 2.490 178.372 175.900 -0.029 0.000 1.145 22 Y CA 2.152 60.239 58.100 -0.022 0.000 1.148 22 Y CB -0.332 38.117 38.460 -0.019 0.000 0.981 22 Y HN 0.268 nan 8.280 nan 0.000 0.507 23 R N -0.159 120.291 120.500 -0.083 0.000 2.081 23 R HA -0.131 4.209 4.340 0.000 0.000 0.235 23 R C 2.335 178.521 176.300 -0.190 0.000 1.131 23 R CA 1.768 57.761 56.100 -0.179 0.000 0.960 23 R CB -0.557 29.708 30.300 -0.058 0.000 0.856 23 R HN 0.376 nan 8.270 nan 0.000 0.436 24 L N 0.590 121.718 121.223 -0.159 0.000 2.083 24 L HA -0.174 4.166 4.340 0.000 0.000 0.209 24 L C 2.298 179.133 176.870 -0.058 0.000 1.083 24 L CA 1.095 55.848 54.840 -0.146 0.000 0.752 24 L CB -0.318 41.616 42.059 -0.209 0.000 0.899 24 L HN 0.210 nan 8.230 nan 0.000 0.433 25 L N -0.728 120.434 121.223 -0.101 0.000 2.093 25 L HA -0.167 4.174 4.340 0.000 0.000 0.208 25 L C 2.656 179.440 176.870 -0.143 0.000 1.085 25 L CA 0.882 55.663 54.840 -0.098 0.000 0.755 25 L CB -0.485 41.518 42.059 -0.094 0.000 0.904 25 L HN 0.191 nan 8.230 nan 0.000 0.435 26 K N 0.427 120.677 120.400 -0.250 0.000 2.097 26 K HA -0.131 4.189 4.320 0.000 0.000 0.205 26 K C 1.831 178.361 176.600 -0.116 0.000 1.050 26 K CA 1.304 57.449 56.287 -0.237 0.000 0.938 26 K CB -0.173 32.104 32.500 -0.372 0.000 0.718 26 K HN 0.428 nan 8.250 nan 0.000 0.442 27 E N 0.389 120.550 120.200 -0.064 0.000 2.400 27 E HA 0.105 4.455 4.350 0.000 0.000 0.195 27 E C 0.141 176.817 176.600 0.128 0.000 1.012 27 E CA -0.178 56.250 56.400 0.048 0.000 0.875 27 E CB 0.317 30.064 29.700 0.078 0.000 0.859 27 E HN 0.153 nan 8.360 nan 0.000 0.498 28 A N 2.708 125.574 122.820 0.076 0.000 2.488 28 A HA 0.077 4.397 4.320 0.000 0.000 0.249 28 A C -1.389 176.042 177.584 -0.255 0.000 1.083 28 A CA -0.990 50.965 52.037 -0.137 0.000 0.768 28 A CB 0.094 19.052 19.000 -0.070 0.000 1.017 28 A HN -0.009 nan 8.150 nan 0.000 0.496 29 P HA 0.008 nan 4.420 nan 0.000 0.220 29 P C 0.018 177.101 177.300 -0.362 0.000 1.152 29 P CA 0.967 63.861 63.100 -0.342 0.000 0.812 29 P CB 0.090 31.550 31.700 -0.399 0.000 0.792 30 V N -0.057 119.596 119.914 -0.435 0.000 2.808 30 V HA 0.288 4.408 4.120 0.000 0.000 0.308 30 V C -0.443 175.525 176.094 -0.211 0.000 1.099 30 V CA -0.823 61.279 62.300 -0.328 0.000 0.920 30 V CB 2.971 34.537 31.823 -0.428 0.000 1.014 30 V HN -0.333 nan 8.190 nan 0.000 0.425 31 V N 5.559 125.399 119.914 -0.124 0.000 2.349 31 V HA 0.439 4.560 4.120 0.000 0.000 0.284 31 V C -0.403 175.705 176.094 0.023 0.000 1.014 31 V CA -0.372 61.906 62.300 -0.037 0.000 0.826 31 V CB 1.507 33.322 31.823 -0.013 0.000 1.009 31 V HN 0.687 nan 8.190 nan 0.000 0.431 32 L N 7.079 128.294 121.223 -0.014 0.000 2.282 32 L HA 0.486 4.826 4.340 0.000 0.000 0.287 32 L C -0.257 176.616 176.870 0.004 0.000 1.075 32 L CA -0.419 54.390 54.840 -0.052 0.000 0.839 32 L CB -0.207 41.792 42.059 -0.100 0.000 1.219 32 L HN 0.724 nan 8.230 nan 0.000 0.434 33 Y N 0.568 120.794 120.300 -0.122 0.000 2.496 33 Y HA 0.817 5.367 4.550 0.001 0.000 0.331 33 Y C -0.389 175.350 175.900 -0.269 0.000 1.140 33 Y CA -1.720 56.300 58.100 -0.132 0.000 1.166 33 Y CB 0.943 39.359 38.460 -0.073 0.000 1.249 33 Y HN 0.558 nan 8.280 nan 0.000 0.479 34 D N 0.038 120.303 120.400 -0.225 0.000 2.525 34 D HA 0.314 4.954 4.640 0.000 0.000 0.249 34 D C 0.822 177.012 176.300 -0.184 0.000 1.072 34 D CA -1.092 52.621 54.000 -0.479 0.000 1.067 34 D CB 1.041 41.647 40.800 -0.323 0.000 1.282 34 D HN 0.629 nan 8.370 nan 0.000 0.587 35 R N -0.986 119.414 120.500 -0.168 0.000 2.153 35 R HA -0.196 4.144 4.340 0.000 0.000 0.252 35 R C 2.038 178.408 176.300 0.117 0.000 1.158 35 R CA 2.209 58.373 56.100 0.107 0.000 0.975 35 R CB -1.193 29.185 30.300 0.130 0.000 0.871 35 R HN 0.542 nan 8.270 nan 0.000 0.450 36 L N 0.056 121.318 121.223 0.065 0.000 2.642 36 L HA 0.143 4.483 4.340 0.000 0.000 0.236 36 L C 0.811 177.726 176.870 0.075 0.000 1.169 36 L CA 1.006 55.884 54.840 0.063 0.000 0.851 36 L CB -0.698 41.388 42.059 0.046 0.000 0.968 36 L HN -0.037 nan 8.230 nan 0.000 0.453 37 V N 0.447 120.428 119.914 0.112 0.000 2.407 37 V HA 0.269 4.389 4.120 0.000 0.000 0.278 37 V C 0.112 176.241 176.094 0.059 0.000 1.037 37 V CA -1.108 61.247 62.300 0.091 0.000 0.900 37 V CB 1.466 33.367 31.823 0.130 0.000 0.983 37 V HN 0.553 nan 8.190 nan 0.000 0.459 38 D N 3.374 123.791 120.400 0.027 0.000 2.424 38 D HA 0.038 4.678 4.640 0.000 0.000 0.244 38 D C 1.094 177.381 176.300 -0.022 0.000 1.134 38 D CA 0.072 54.079 54.000 0.011 0.000 0.881 38 D CB 1.271 42.078 40.800 0.011 0.000 1.191 38 D HN 0.675 nan 8.370 nan 0.000 0.445 39 E N 2.744 122.931 120.200 -0.021 0.000 2.118 39 E HA -0.214 4.136 4.350 0.000 0.000 0.195 39 E C 1.931 178.503 176.600 -0.046 0.000 0.992 39 E CA 0.974 57.346 56.400 -0.047 0.000 0.804 39 E CB 0.212 29.898 29.700 -0.024 0.000 0.741 39 E HN 0.439 nan 8.360 nan 0.000 0.458 40 R N 0.309 120.795 120.500 -0.023 0.000 2.096 40 R HA -0.103 4.237 4.340 0.000 0.000 0.235 40 R C 2.392 178.685 176.300 -0.011 0.000 1.127 40 R CA 0.969 57.061 56.100 -0.014 0.000 0.968 40 R CB -0.237 30.061 30.300 -0.003 0.000 0.861 40 R HN 0.046 nan 8.270 nan 0.000 0.440 41 V N 1.249 121.154 119.914 -0.015 0.000 2.379 41 V HA -0.184 3.937 4.120 0.000 0.000 0.245 41 V C 2.268 178.337 176.094 -0.041 0.000 1.044 41 V CA 1.456 63.753 62.300 -0.006 0.000 1.036 41 V CB -0.330 31.494 31.823 0.001 0.000 0.664 41 V HN 0.303 nan 8.190 nan 0.000 0.453 42 L N 0.172 121.336 121.223 -0.098 0.000 2.046 42 L HA -0.146 4.194 4.340 0.000 0.000 0.208 42 L C 2.685 179.487 176.870 -0.113 0.000 1.077 42 L CA 1.672 56.414 54.840 -0.163 0.000 0.747 42 L CB -0.916 40.954 42.059 -0.315 0.000 0.896 42 L HN 0.397 nan 8.230 nan 0.000 0.432 43 A N -0.129 122.643 122.820 -0.080 0.000 2.131 43 A HA -0.153 4.167 4.320 0.000 0.000 0.220 43 A C 2.148 179.713 177.584 -0.032 0.000 1.158 43 A CA 1.206 53.213 52.037 -0.051 0.000 0.665 43 A CB -0.536 18.445 19.000 -0.032 0.000 0.795 43 A HN 0.436 nan 8.150 nan 0.000 0.460 44 L N -1.194 120.015 121.223 -0.023 0.000 2.418 44 L HA 0.126 4.466 4.340 0.000 0.000 0.218 44 L C 1.309 178.146 176.870 -0.055 0.000 1.125 44 L CA 0.162 54.998 54.840 -0.006 0.000 0.835 44 L CB -0.205 41.887 42.059 0.055 0.000 0.953 44 L HN 0.380 nan 8.230 nan 0.000 0.454 45 A N 0.856 123.635 122.820 -0.068 0.000 2.276 45 A HA 0.415 4.736 4.320 0.000 0.000 0.300 45 A C -1.657 175.886 177.584 -0.069 0.000 1.235 45 A CA -1.104 50.884 52.037 -0.081 0.000 0.867 45 A CB 0.171 19.121 19.000 -0.084 0.000 1.137 45 A HN -0.044 nan 8.150 nan 0.000 0.527 46 P HA 0.098 nan 4.420 nan 0.000 0.252 46 P C 0.918 178.189 177.300 -0.048 0.000 1.218 46 P CA 0.629 63.699 63.100 -0.049 0.000 0.807 46 P CB 0.422 32.096 31.700 -0.043 0.000 1.072 47 G N 0.627 109.388 108.800 -0.064 0.000 2.516 47 G HA2 0.044 4.005 3.960 0.000 0.000 0.276 47 G HA3 0.044 4.005 3.960 0.000 0.000 0.276 47 G C -0.614 174.249 174.900 -0.063 0.000 1.390 47 G CA -0.419 44.638 45.100 -0.073 0.000 1.050 47 G HN 0.123 nan 8.290 nan 0.000 0.519 48 E N -0.047 120.108 120.200 -0.076 0.000 2.257 48 E HA 0.178 4.528 4.350 0.000 0.000 0.278 48 E C -0.396 176.175 176.600 -0.048 0.000 1.049 48 E CA -0.087 56.283 56.400 -0.050 0.000 0.876 48 E CB 0.231 29.902 29.700 -0.048 0.000 1.035 48 E HN 0.189 nan 8.360 nan 0.000 0.419 49 K N 3.725 124.128 120.400 0.006 0.000 2.281 49 K HA 0.293 4.613 4.320 0.000 0.000 0.272 49 K C -1.127 175.586 176.600 0.189 0.000 1.048 49 K CA -0.606 55.732 56.287 0.085 0.000 0.898 49 K CB 1.664 34.187 32.500 0.038 0.000 1.128 49 K HN 0.241 nan 8.250 nan 0.000 0.460 50 V N 4.138 124.142 119.914 0.151 0.000 2.384 50 V HA 0.110 4.230 4.120 0.000 0.000 0.287 50 V C -0.738 175.285 176.094 -0.119 0.000 1.020 50 V CA -1.022 61.303 62.300 0.042 0.000 0.850 50 V CB 0.708 32.428 31.823 -0.171 0.000 0.987 50 V HN 0.605 nan 8.190 nan 0.000 0.436 51 Y N 6.145 126.208 120.300 -0.395 0.000 2.480 51 Y HA 0.532 5.082 4.550 0.000 0.000 0.341 51 Y C -0.253 175.381 175.900 -0.443 0.000 1.031 51 Y CA 0.280 57.842 58.100 -0.897 0.000 1.295 51 Y CB 0.704 38.824 38.460 -0.567 0.000 1.162 51 Y HN 0.426 nan 8.280 nan 0.000 0.523 64 E N 0.226 120.298 120.200 -0.213 0.000 2.478 64 E HA 0.155 4.505 4.350 0.000 0.000 0.194 64 E C 1.674 178.202 176.600 -0.120 0.000 1.045 64 E CA 0.332 56.661 56.400 -0.118 0.000 0.868 64 E CB 0.452 30.108 29.700 -0.073 0.000 0.885 64 E HN 0.398 nan 8.360 nan 0.000 0.505 65 I N -0.323 120.130 120.570 -0.194 0.000 2.731 65 I HA -0.103 4.067 4.170 0.000 0.000 0.260 65 I C 2.083 178.125 176.117 -0.125 0.000 1.138 65 I CA 0.445 61.662 61.300 -0.138 0.000 1.461 65 I CB -0.241 37.672 38.000 -0.145 0.000 1.128 65 I HN 0.155 nan 8.210 nan 0.000 0.438 66 H N 0.921 119.722 119.070 -0.448 0.000 2.321 66 H HA -0.078 4.478 4.556 0.000 0.000 0.300 66 H C 2.285 177.185 175.328 -0.713 0.000 1.087 66 H CA 0.976 56.481 56.048 -0.906 0.000 1.319 66 H CB 0.130 28.803 29.762 -1.816 0.000 1.379 66 H HN 0.202 nan 8.280 nan 0.000 0.501 67 R N 0.359 120.704 120.500 -0.259 0.000 2.115 67 R HA -0.096 4.244 4.340 0.000 0.000 0.230 67 R C 2.243 178.590 176.300 0.077 0.000 1.111 67 R CA 0.694 56.836 56.100 0.071 0.000 0.976 67 R CB -0.266 30.107 30.300 0.121 0.000 0.870 67 R HN 0.188 nan 8.270 nan 0.000 0.445 68 L N 1.158 122.397 121.223 0.027 0.000 2.275 68 L HA -0.077 4.263 4.340 0.000 0.000 0.215 68 L C 1.808 178.766 176.870 0.147 0.000 1.119 68 L CA 1.415 56.301 54.840 0.078 0.000 0.790 68 L CB -0.090 42.004 42.059 0.059 0.000 0.919 68 L HN 0.105 nan 8.230 nan 0.000 0.443 69 L N -1.982 119.294 121.223 0.088 0.000 2.095 69 L HA -0.126 4.215 4.340 0.000 0.000 0.204 69 L C 2.365 179.337 176.870 0.170 0.000 1.080 69 L CA 0.498 55.406 54.840 0.113 0.000 0.759 69 L CB -0.693 41.383 42.059 0.029 0.000 0.914 69 L HN 0.268 nan 8.230 nan 0.000 0.439 70 L N 0.534 121.878 121.223 0.200 0.000 2.012 70 L HA -0.240 4.100 4.340 0.000 0.000 0.210 70 L C 2.791 179.755 176.870 0.158 0.000 1.073 70 L CA 1.778 56.762 54.840 0.240 0.000 0.748 70 L CB -0.641 41.643 42.059 0.376 0.000 0.891 70 L HN 0.150 nan 8.230 nan 0.000 0.431 71 R N -1.747 118.816 120.500 0.106 0.000 2.091 71 R HA -0.225 4.116 4.340 0.000 0.000 0.238 71 R C 2.196 178.465 176.300 -0.051 0.000 1.136 71 R CA 2.111 58.206 56.100 -0.007 0.000 0.959 71 R CB -0.322 29.915 30.300 -0.105 0.000 0.856 71 R HN 0.557 nan 8.270 nan 0.000 0.437 72 H N -0.954 118.177 119.070 0.102 0.000 2.448 72 H HA 0.159 4.715 4.556 0.000 0.000 0.292 72 H C 1.891 177.323 175.328 0.172 0.000 1.035 72 H CA 1.027 57.161 56.048 0.144 0.000 1.349 72 H CB 0.125 29.945 29.762 0.097 0.000 1.425 72 H HN 0.370 nan 8.280 nan 0.000 0.539 73 A N 1.096 124.059 122.820 0.237 0.000 1.940 73 A HA -0.206 4.114 4.320 0.000 0.000 0.219 73 A C 2.146 179.823 177.584 0.155 0.000 1.176 73 A CA 1.636 53.781 52.037 0.180 0.000 0.631 73 A CB -0.272 18.814 19.000 0.144 0.000 0.814 73 A HN 0.339 nan 8.150 nan 0.000 0.446 74 R N -0.760 119.811 120.500 0.119 0.000 2.119 74 R HA 0.094 4.435 4.340 0.000 0.000 0.222 74 R C 2.356 178.672 176.300 0.027 0.000 1.088 74 R CA 0.915 57.055 56.100 0.066 0.000 0.984 74 R CB -0.370 29.955 30.300 0.042 0.000 0.884 74 R HN 0.472 nan 8.270 nan 0.000 0.447 75 A N 0.735 123.566 122.820 0.018 0.000 2.070 75 A HA -0.086 4.235 4.320 0.000 0.000 0.220 75 A C 0.068 177.394 177.584 -0.431 0.000 1.159 75 A CA 1.176 53.103 52.037 -0.183 0.000 0.656 75 A CB -0.264 18.623 19.000 -0.189 0.000 0.800 75 A HN 0.291 nan 8.150 nan 0.000 0.453 76 H N -3.757 115.326 119.070 0.023 0.000 2.908 76 H HA 0.430 4.986 4.556 0.000 0.000 0.350 76 H C -2.104 173.245 175.328 0.035 0.000 1.217 76 H CA -1.778 54.271 56.048 0.002 0.000 1.168 76 H CB 0.350 30.072 29.762 -0.067 0.000 1.891 76 H HN -0.191 nan 8.280 nan 0.000 0.566 77 P HA -0.043 nan 4.420 nan 0.000 0.218 77 P C -0.816 176.698 177.300 0.357 0.000 1.149 77 P CA 1.230 64.472 63.100 0.236 0.000 0.817 77 P CB 0.347 32.213 31.700 0.277 0.000 0.785 78 F N -3.159 116.893 119.950 0.170 0.000 2.725 78 F HA 0.536 5.063 4.527 0.000 0.000 0.309 78 F C -1.849 174.040 175.800 0.148 0.000 1.132 78 F CA -1.771 56.336 58.000 0.177 0.000 0.957 78 F CB 0.676 39.843 39.000 0.278 0.000 1.286 78 F HN -0.248 nan 8.300 nan 0.000 0.440 79 V N -0.038 119.967 119.914 0.152 0.000 3.130 79 V HA 0.916 5.036 4.120 0.000 0.000 0.310 79 V C -1.708 174.521 176.094 0.225 0.000 1.158 79 V CA -1.175 61.107 62.300 -0.031 0.000 1.029 79 V CB 1.447 33.255 31.823 -0.024 0.000 1.057 79 V HN 0.951 nan 8.190 nan 0.000 0.436 80 V N 2.293 122.273 119.914 0.110 0.000 2.417 80 V HA 0.683 4.803 4.120 0.000 0.000 0.291 80 V C -0.130 176.017 176.094 0.089 0.000 1.024 80 V CA -0.450 61.951 62.300 0.168 0.000 0.861 80 V CB 1.563 33.462 31.823 0.126 0.000 0.985 80 V HN 1.021 nan 8.190 nan 0.000 0.436 81 R N 4.945 125.507 120.500 0.103 0.000 2.239 81 R HA 0.522 4.862 4.340 0.000 0.000 0.332 81 R C -1.413 174.925 176.300 0.063 0.000 0.988 81 R CA -0.480 55.654 56.100 0.055 0.000 0.859 81 R CB 0.726 31.050 30.300 0.041 0.000 1.148 81 R HN 0.561 nan 8.270 nan 0.000 0.482 82 L N 4.213 125.472 121.223 0.060 0.000 2.264 82 L HA 0.504 4.844 4.340 0.000 0.000 0.289 82 L C -0.772 176.132 176.870 0.056 0.000 1.044 82 L CA 0.229 55.109 54.840 0.068 0.000 0.807 82 L CB 0.815 42.923 42.059 0.081 0.000 1.192 82 L HN 0.642 nan 8.230 nan 0.000 0.425 83 K N 3.193 123.623 120.400 0.050 0.000 2.328 83 K HA 0.678 4.999 4.320 0.000 0.000 0.246 83 K C -0.157 176.475 176.600 0.052 0.000 0.955 83 K CA -0.920 55.392 56.287 0.042 0.000 0.817 83 K CB 1.549 34.070 32.500 0.035 0.000 1.208 83 K HN 0.735 nan 8.250 nan 0.000 0.432 84 G N 0.302 109.133 108.800 0.053 0.000 2.491 84 G HA2 0.372 4.332 3.960 0.000 0.000 0.242 84 G HA3 0.372 4.332 3.960 0.000 0.000 0.242 84 G C 0.665 175.603 174.900 0.062 0.000 1.266 84 G CA 0.500 45.633 45.100 0.056 0.000 0.844 84 G HN 0.769 nan 8.290 nan 0.000 0.571 85 G N 0.920 109.755 108.800 0.059 0.000 2.591 85 G HA2 -0.296 3.664 3.960 0.000 0.000 0.298 85 G HA3 -0.296 3.664 3.960 0.000 0.000 0.298 85 G C 0.191 175.132 174.900 0.068 0.000 1.195 85 G CA 0.641 45.780 45.100 0.066 0.000 0.989 85 G HN 0.995 nan 8.290 nan 0.000 0.551 86 D N 1.891 122.339 120.400 0.081 0.000 2.217 86 D HA 0.433 5.073 4.640 0.000 0.000 0.243 86 D C -0.835 175.505 176.300 0.066 0.000 1.054 86 D CA -1.322 52.721 54.000 0.071 0.000 0.838 86 D CB 2.162 43.007 40.800 0.074 0.000 1.162 86 D HN 0.129 nan 8.370 nan 0.000 0.472 87 P HA -0.082 nan 4.420 nan 0.000 0.222 87 P C 1.145 178.460 177.300 0.026 0.000 1.147 87 P CA 0.628 63.753 63.100 0.042 0.000 0.790 87 P CB 0.254 31.978 31.700 0.040 0.000 0.780 88 M N -0.156 119.454 119.600 0.017 0.000 2.561 88 M HA 0.113 4.593 4.480 0.000 0.000 0.238 88 M C 0.749 177.013 176.300 -0.058 0.000 1.131 88 M CA -0.164 55.128 55.300 -0.013 0.000 1.046 88 M CB -0.780 31.814 32.600 -0.009 0.000 1.532 88 M HN -0.165 nan 8.290 nan 0.000 0.497 89 V N -3.595 116.290 119.914 -0.049 0.000 2.638 89 V HA 0.575 4.695 4.120 0.000 0.000 0.306 89 V C -0.112 175.939 176.094 -0.072 0.000 1.052 89 V CA -1.059 61.120 62.300 -0.201 0.000 0.885 89 V CB 1.280 33.002 31.823 -0.168 0.000 0.999 89 V HN 0.368 nan 8.190 nan 0.000 0.424 90 F N 2.197 122.161 119.950 0.024 0.000 3.084 90 F HA -0.112 4.416 4.527 0.000 0.000 0.286 90 F C 1.366 177.173 175.800 0.012 0.000 0.855 90 F CA 1.203 59.212 58.000 0.015 0.000 1.091 90 F CB -1.620 37.388 39.000 0.014 0.000 1.177 90 F HN 0.983 nan 8.300 nan 0.000 0.542 91 G N -0.914 107.947 108.800 0.101 0.000 4.213 91 G HA2 0.389 4.350 3.960 0.000 0.000 0.274 91 G HA3 0.389 4.350 3.960 0.000 0.000 0.274 91 G C 0.637 175.561 174.900 0.040 0.000 1.033 91 G CA 0.069 45.213 45.100 0.074 0.000 0.822 91 G HN 0.293 nan 8.290 nan 0.000 0.432 92 R N -0.598 119.920 120.500 0.030 0.000 3.758 92 R HA -0.210 4.130 4.340 0.000 0.000 0.299 92 R C 1.704 178.021 176.300 0.029 0.000 1.182 92 R CA 0.455 56.573 56.100 0.031 0.000 0.809 92 R CB -1.834 28.490 30.300 0.041 0.000 1.249 92 R HN 0.452 nan 8.270 nan 0.000 0.497 93 G N 0.200 109.006 108.800 0.011 0.000 2.408 93 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 93 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 93 G C 1.474 176.370 174.900 -0.006 0.000 1.150 93 G CA 0.879 45.980 45.100 0.003 0.000 0.776 93 G HN 0.469 nan 8.290 nan 0.000 0.542 94 G N 0.650 109.446 108.800 -0.008 0.000 2.440 94 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 94 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 94 G C 1.604 176.504 174.900 -0.000 0.000 1.154 94 G CA 1.140 46.235 45.100 -0.009 0.000 0.767 94 G HN 0.527 nan 8.290 nan 0.000 0.552 95 E N 0.341 120.556 120.200 0.024 0.000 2.051 95 E HA -0.110 4.241 4.350 0.000 0.000 0.192 95 E C 2.463 179.019 176.600 -0.073 0.000 0.991 95 E CA 1.087 57.524 56.400 0.060 0.000 0.799 95 E CB -0.125 29.673 29.700 0.163 0.000 0.748 95 E HN 0.561 nan 8.360 nan 0.000 0.449 96 E N 0.392 120.520 120.200 -0.119 0.000 2.110 96 E HA -0.166 4.185 4.350 0.000 0.000 0.193 96 E C 2.217 178.715 176.600 -0.170 0.000 0.988 96 E CA 1.011 57.223 56.400 -0.313 0.000 0.804 96 E CB 0.038 29.657 29.700 -0.135 0.000 0.745 96 E HN 0.062 nan 8.360 nan 0.000 0.458 97 V N 1.598 121.465 119.914 -0.079 0.000 2.261 97 V HA -0.273 3.847 4.120 0.000 0.000 0.246 97 V C 2.338 178.407 176.094 -0.042 0.000 1.047 97 V CA 1.504 63.776 62.300 -0.046 0.000 1.015 97 V CB -0.490 31.316 31.823 -0.029 0.000 0.642 97 V HN 0.265 nan 8.190 nan 0.000 0.446 98 L N -1.038 120.165 121.223 -0.033 0.000 1.956 98 L HA -0.251 4.089 4.340 0.000 0.000 0.216 98 L C 2.429 179.272 176.870 -0.044 0.000 1.073 98 L CA 2.393 57.220 54.840 -0.022 0.000 0.762 98 L CB -0.834 41.230 42.059 0.008 0.000 0.889 98 L HN 0.378 nan 8.230 nan 0.000 0.433 99 F N 0.651 120.459 119.950 -0.237 0.000 2.085 99 F HA -0.312 4.216 4.527 0.000 0.000 0.299 99 F C 2.272 177.854 175.800 -0.364 0.000 1.096 99 F CA 1.802 59.594 58.000 -0.347 0.000 1.227 99 F CB -0.300 38.359 39.000 -0.568 0.000 0.983 99 F HN -0.093 nan 8.300 nan 0.000 0.482 100 L N -0.329 120.876 121.223 -0.030 0.000 2.056 100 L HA -0.236 4.104 4.340 0.000 0.000 0.207 100 L C 2.484 179.312 176.870 -0.070 0.000 1.078 100 L CA 1.166 55.987 54.840 -0.031 0.000 0.749 100 L CB -0.690 41.388 42.059 0.031 0.000 0.901 100 L HN 0.243 nan 8.230 nan 0.000 0.433 101 L N -0.766 120.420 121.223 -0.062 0.000 2.093 101 L HA -0.174 4.166 4.340 0.000 0.000 0.208 101 L C 2.622 179.470 176.870 -0.036 0.000 1.085 101 L CA 1.125 55.940 54.840 -0.040 0.000 0.755 101 L CB -0.499 41.540 42.059 -0.034 0.000 0.904 101 L HN 0.200 nan 8.230 nan 0.000 0.435 102 R N -0.960 119.502 120.500 -0.062 0.000 2.237 102 R HA -0.098 4.243 4.340 0.000 0.000 0.219 102 R C 0.720 177.100 176.300 0.132 0.000 1.080 102 R CA 0.626 56.726 56.100 0.000 0.000 0.995 102 R CB -0.128 30.154 30.300 -0.030 0.000 0.875 102 R HN 0.379 nan 8.270 nan 0.000 0.462 103 H N -1.254 117.668 119.070 -0.246 0.000 2.469 103 H HA 0.256 4.812 4.556 0.000 0.000 0.286 103 H C 1.093 176.352 175.328 -0.115 0.000 1.106 103 H CA -0.201 55.716 56.048 -0.217 0.000 1.055 103 H CB 0.565 30.135 29.762 -0.320 0.000 1.618 103 H HN 0.323 nan 8.280 nan 0.000 0.559 104 G N 0.223 109.032 108.800 0.014 0.000 2.238 104 G HA2 -0.340 3.620 3.960 0.000 0.000 0.270 104 G HA3 -0.340 3.620 3.960 0.000 0.000 0.270 104 G C 0.405 175.310 174.900 0.008 0.000 0.977 104 G CA 0.655 45.755 45.100 -0.000 0.000 0.639 104 G HN 0.320 nan 8.290 nan 0.000 0.544 105 V N 2.690 122.617 119.914 0.022 0.000 2.446 105 V HA 0.301 4.421 4.120 0.000 0.000 0.276 105 V C -1.248 174.844 176.094 -0.004 0.000 1.030 105 V CA -0.898 61.416 62.300 0.023 0.000 1.033 105 V CB 0.865 32.718 31.823 0.050 0.000 0.993 105 V HN 0.156 nan 8.190 nan 0.000 0.477 106 P HA 0.267 nan 4.420 nan 0.000 0.271 106 P C -0.815 176.439 177.300 -0.078 0.000 1.218 106 P CA -0.023 63.049 63.100 -0.047 0.000 0.780 106 P CB 0.726 32.395 31.700 -0.052 0.000 0.901 107 V N 2.132 121.991 119.914 -0.092 0.000 2.686 107 V HA 0.387 4.508 4.120 0.000 0.000 0.306 107 V C -0.242 175.769 176.094 -0.138 0.000 1.065 107 V CA -0.530 61.701 62.300 -0.114 0.000 0.894 107 V CB 1.907 33.694 31.823 -0.060 0.000 1.004 107 V HN 0.508 nan 8.190 nan 0.000 0.424 108 E N 2.967 123.041 120.200 -0.211 0.000 2.199 108 E HA 0.637 4.987 4.350 0.000 0.000 0.265 108 E C -1.550 175.037 176.600 -0.022 0.000 0.882 108 E CA -0.520 55.794 56.400 -0.143 0.000 0.759 108 E CB 2.164 31.710 29.700 -0.255 0.000 1.148 108 E HN 0.496 nan 8.360 nan 0.000 0.412 109 V N 4.454 124.379 119.914 0.017 0.000 2.465 109 V HA 0.252 4.372 4.120 0.000 0.000 0.279 109 V C -0.209 175.931 176.094 0.077 0.000 1.045 109 V CA -0.649 61.679 62.300 0.047 0.000 0.938 109 V CB 1.483 33.321 31.823 0.025 0.000 0.986 109 V HN 0.492 nan 8.190 nan 0.000 0.467 110 V N 7.453 127.423 119.914 0.094 0.000 2.304 110 V HA 0.317 4.438 4.120 0.000 0.000 0.278 110 V C -2.246 173.888 176.094 0.066 0.000 1.018 110 V CA -1.808 60.545 62.300 0.089 0.000 0.814 110 V CB 1.378 33.264 31.823 0.106 0.000 1.021 110 V HN 0.748 nan 8.190 nan 0.000 0.440 111 P HA 0.271 nan 4.420 nan 0.000 0.269 111 P C 0.326 177.656 177.300 0.051 0.000 1.211 111 P CA 0.499 63.628 63.100 0.049 0.000 0.781 111 P CB 0.703 32.429 31.700 0.044 0.000 0.877 112 G N -0.569 108.263 108.800 0.052 0.000 2.949 112 G HA2 0.469 4.429 3.960 0.000 0.000 0.285 112 G HA3 0.469 4.429 3.960 0.000 0.000 0.285 112 G C -1.344 173.587 174.900 0.051 0.000 1.395 112 G CA -0.600 44.530 45.100 0.051 0.000 0.901 112 G HN 0.313 nan 8.290 nan 0.000 0.519 113 V N 1.256 121.198 119.914 0.046 0.000 2.387 113 V HA 0.320 4.440 4.120 0.000 0.000 0.260 113 V C 1.134 177.258 176.094 0.051 0.000 1.054 113 V CA -0.170 62.156 62.300 0.043 0.000 0.967 113 V CB 0.530 32.372 31.823 0.031 0.000 1.036 113 V HN 0.791 nan 8.190 nan 0.000 0.481 114 T N 3.581 118.173 114.554 0.064 0.000 2.900 114 T HA 0.052 4.402 4.350 0.000 0.000 0.307 114 T C 1.543 176.276 174.700 0.055 0.000 1.065 114 T CA 0.266 62.414 62.100 0.080 0.000 1.105 114 T CB 0.934 69.874 68.868 0.121 0.000 0.979 114 T HN 0.974 nan 8.240 nan 0.000 0.544 115 S N 4.199 119.931 115.700 0.053 0.000 2.442 115 S HA -0.074 4.397 4.470 0.000 0.000 0.236 115 S C 2.134 176.732 174.600 -0.002 0.000 1.007 115 S CA 0.902 59.116 58.200 0.022 0.000 0.965 115 S CB -0.684 62.526 63.200 0.017 0.000 0.773 115 S HN 0.738 nan 8.310 nan 0.000 0.504 116 L N 0.151 121.379 121.223 0.008 0.000 2.189 116 L HA -0.011 4.330 4.340 0.000 0.000 0.214 116 L C 1.861 178.677 176.870 -0.090 0.000 1.097 116 L CA 1.147 55.965 54.840 -0.038 0.000 0.764 116 L CB -0.574 41.500 42.059 0.024 0.000 0.900 116 L HN 0.360 nan 8.230 nan 0.000 0.436 117 L N -0.907 120.286 121.223 -0.050 0.000 2.700 117 L HA 0.210 4.550 4.340 0.000 0.000 0.234 117 L C 2.099 178.951 176.870 -0.030 0.000 1.156 117 L CA -0.212 54.593 54.840 -0.059 0.000 0.946 117 L CB -0.051 41.991 42.059 -0.027 0.000 1.216 117 L HN 0.070 nan 8.230 nan 0.000 0.493 118 A N -0.135 122.671 122.820 -0.022 0.000 2.206 118 A HA -0.067 4.253 4.320 0.000 0.000 0.211 118 A C 2.333 179.912 177.584 -0.007 0.000 1.158 118 A CA 1.178 53.210 52.037 -0.008 0.000 0.761 118 A CB -0.202 18.797 19.000 -0.001 0.000 0.801 118 A HN 0.448 nan 8.150 nan 0.000 0.473 119 S N -1.963 113.726 115.700 -0.018 0.000 2.470 119 S HA 0.329 4.799 4.470 0.000 0.000 0.225 119 S C 1.625 176.237 174.600 0.021 0.000 1.006 119 S CA 1.214 59.411 58.200 -0.005 0.000 0.934 119 S CB -0.266 62.920 63.200 -0.023 0.000 0.778 119 S HN 1.761 nan 8.310 nan 0.000 0.517 120 G N 0.898 109.709 108.800 0.019 0.000 2.205 120 G HA2 -0.229 3.731 3.960 0.000 0.000 0.261 120 G HA3 -0.229 3.731 3.960 0.000 0.000 0.261 120 G C 0.020 174.990 174.900 0.116 0.000 0.980 120 G CA 0.337 45.467 45.100 0.051 0.000 0.632 120 G HN 0.545 nan 8.290 nan 0.000 0.533 121 L N 2.263 123.532 121.223 0.078 0.000 2.436 121 L HA 0.384 4.724 4.340 0.000 0.000 0.265 121 L C -1.318 175.553 176.870 0.003 0.000 1.168 121 L CA -1.666 53.212 54.840 0.063 0.000 0.815 121 L CB 0.528 42.561 42.059 -0.043 0.000 1.109 121 L HN 0.022 nan 8.230 nan 0.000 0.462 122 P HA 0.137 nan 4.420 nan 0.000 0.284 122 P C 0.537 177.801 177.300 -0.061 0.000 1.343 122 P CA -0.262 62.833 63.100 -0.009 0.000 0.826 122 P CB 0.806 32.523 31.700 0.028 0.000 0.956 123 L N 2.120 123.283 121.223 -0.101 0.000 2.201 123 L HA -0.021 4.320 4.340 0.000 0.000 0.212 123 L C 1.342 178.221 176.870 0.014 0.000 1.105 123 L CA 1.215 55.965 54.840 -0.151 0.000 0.775 123 L CB -0.721 41.042 42.059 -0.494 0.000 0.913 123 L HN 0.420 nan 8.230 nan 0.000 0.440 124 T N -2.948 111.656 114.554 0.084 0.000 2.829 124 T HA 0.551 4.901 4.350 0.000 0.000 0.280 124 T C -0.944 173.862 174.700 0.177 0.000 0.999 124 T CA -0.651 61.536 62.100 0.146 0.000 0.983 124 T CB 2.237 71.204 68.868 0.165 0.000 0.968 124 T HN 0.118 nan 8.240 nan 0.000 0.446 125 H N 0.807 119.900 119.070 0.039 0.000 3.086 125 H HA 0.444 5.001 4.556 0.000 0.000 0.353 125 H C -0.431 174.915 175.328 0.031 0.000 1.134 125 H CA -0.684 55.375 56.048 0.019 0.000 1.248 125 H CB 1.633 31.377 29.762 -0.030 0.000 1.878 125 H HN 0.868 nan 8.280 nan 0.000 0.527 126 R N 2.694 122.932 120.500 -0.437 0.000 2.485 126 R HA 0.217 4.557 4.340 0.000 0.000 0.304 126 R C 0.973 177.177 176.300 -0.159 0.000 0.934 126 R CA 1.895 57.836 56.100 -0.265 0.000 1.102 126 R CB -0.480 29.647 30.300 -0.288 0.000 0.906 126 R HN 1.048 nan 8.270 nan 0.000 0.407 127 G N 3.210 111.982 108.800 -0.048 0.000 2.205 127 G HA2 -0.290 3.670 3.960 0.000 0.000 0.261 127 G HA3 -0.290 3.670 3.960 0.000 0.000 0.261 127 G C 0.426 175.353 174.900 0.045 0.000 0.980 127 G CA 0.451 45.548 45.100 -0.005 0.000 0.632 127 G HN 0.558 nan 8.290 nan 0.000 0.533 128 L N -0.935 120.340 121.223 0.086 0.000 2.624 128 L HA 0.692 5.033 4.340 0.000 0.000 0.222 128 L C 1.065 178.005 176.870 0.115 0.000 1.046 128 L CA 0.848 55.749 54.840 0.102 0.000 0.872 128 L CB 0.447 42.582 42.059 0.126 0.000 1.190 128 L HN 0.707 nan 8.230 nan 0.000 0.487 129 A N -0.546 122.362 122.820 0.148 0.000 2.532 129 A HA 0.449 4.769 4.320 0.000 0.000 0.296 129 A C -0.458 177.249 177.584 0.205 0.000 1.058 129 A CA -0.530 51.610 52.037 0.171 0.000 0.729 129 A CB 0.359 19.424 19.000 0.108 0.000 1.285 129 A HN 0.342 nan 8.150 nan 0.000 0.396 130 H N 1.484 120.583 119.070 0.049 0.000 2.549 130 H HA 0.494 5.050 4.556 0.000 0.000 0.279 130 H C 0.427 175.786 175.328 0.053 0.000 1.018 130 H CA 0.316 56.388 56.048 0.041 0.000 1.175 130 H CB 0.512 30.283 29.762 0.016 0.000 1.485 130 H HN 1.202 nan 8.280 nan 0.000 0.543 131 G N 0.427 109.123 108.800 -0.173 0.000 2.495 131 G HA2 0.414 4.374 3.960 0.000 0.000 0.294 131 G HA3 0.414 4.374 3.960 0.000 0.000 0.294 131 G C -1.914 172.986 174.900 0.000 0.000 1.397 131 G CA -0.633 44.384 45.100 -0.139 0.000 0.790 131 G HN 0.292 nan 8.290 nan 0.000 0.486 132 F N -1.716 118.188 119.950 -0.077 0.000 2.715 132 F HA 0.954 5.481 4.527 0.000 0.000 0.318 132 F C -0.374 175.432 175.800 0.009 0.000 1.141 132 F CA -1.142 56.835 58.000 -0.038 0.000 0.950 132 F CB 1.391 40.378 39.000 -0.021 0.000 1.374 132 F HN 1.215 nan 8.300 nan 0.000 0.477 133 A N 0.851 123.795 122.820 0.208 0.000 2.515 133 A HA 0.999 5.319 4.320 0.000 0.000 0.296 133 A C -1.609 176.180 177.584 0.342 0.000 1.094 133 A CA -0.503 51.652 52.037 0.197 0.000 0.718 133 A CB 1.357 20.550 19.000 0.321 0.000 1.307 133 A HN 1.990 nan 8.150 nan 0.000 0.408 134 A N 0.040 123.045 122.820 0.308 0.000 2.422 134 A HA 0.796 5.116 4.320 0.000 0.000 0.302 134 A C -1.207 176.444 177.584 0.111 0.000 1.041 134 A CA -0.532 51.642 52.037 0.227 0.000 0.708 134 A CB 1.522 20.782 19.000 0.433 0.000 1.257 134 A HN 2.123 nan 8.150 nan 0.000 0.414 135 V N 1.153 120.949 119.914 -0.197 0.000 3.114 135 V HA 0.798 4.919 4.120 0.000 0.000 0.308 135 V C -0.270 175.666 176.094 -0.263 0.000 1.168 135 V CA -0.197 61.904 62.300 -0.331 0.000 1.015 135 V CB 2.451 33.703 31.823 -0.951 0.000 1.050 135 V HN 1.264 nan 8.190 nan 0.000 0.433 136 S N 2.536 118.199 115.700 -0.063 0.000 2.525 136 S HA 0.583 5.053 4.470 0.000 0.000 0.290 136 S C 1.021 175.597 174.600 -0.041 0.000 1.152 136 S CA 0.213 58.366 58.200 -0.077 0.000 1.072 136 S CB 1.435 64.705 63.200 0.116 0.000 1.027 136 S HN 1.290 nan 8.310 nan 0.000 0.500 137 G N 2.516 111.295 108.800 -0.034 0.000 2.813 137 G HA2 0.241 4.202 3.960 0.000 0.000 0.209 137 G HA3 0.241 4.202 3.960 0.000 0.000 0.209 137 G C -0.181 174.648 174.900 -0.118 0.000 1.150 137 G CA 0.216 45.315 45.100 -0.003 0.000 0.785 137 G HN 0.612 nan 8.290 nan 0.000 0.535 138 V N 1.206 121.062 119.914 -0.096 0.000 2.577 138 V HA 0.440 4.560 4.120 0.000 0.000 0.303 138 V C -0.238 175.825 176.094 -0.052 0.000 1.042 138 V CA -0.866 61.353 62.300 -0.136 0.000 0.872 138 V CB 1.981 33.730 31.823 -0.123 0.000 0.998 138 V HN 0.057 nan 8.190 nan 0.000 0.423 139 L N 2.138 123.329 121.223 -0.054 0.000 2.400 139 L HA 0.582 4.922 4.340 0.000 0.000 0.264 139 L C 0.245 177.112 176.870 -0.006 0.000 1.061 139 L CA -0.995 53.845 54.840 -0.000 0.000 0.799 139 L CB 1.101 43.169 42.059 0.015 0.000 1.240 139 L HN 0.569 nan 8.230 nan 0.000 0.461 140 E N 0.583 120.790 120.200 0.012 0.000 2.415 140 E HA 0.296 4.646 4.350 0.000 0.000 0.263 140 E C 0.756 177.355 176.600 -0.003 0.000 0.995 140 E CA 1.166 57.569 56.400 0.004 0.000 0.915 140 E CB 0.375 30.082 29.700 0.011 0.000 0.951 140 E HN 0.769 nan 8.360 nan 0.000 0.449 141 G N 1.884 110.677 108.800 -0.013 0.000 2.213 141 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 141 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 141 G C 0.992 175.880 174.900 -0.020 0.000 0.992 141 G CA 0.062 45.156 45.100 -0.011 0.000 0.632 141 G HN 1.396 nan 8.290 nan 0.000 0.511 142 G N -0.852 107.926 108.800 -0.037 0.000 2.175 142 G HA2 0.203 4.163 3.960 0.000 0.000 0.244 142 G HA3 0.203 4.163 3.960 0.000 0.000 0.244 142 G C 1.560 176.404 174.900 -0.095 0.000 0.982 142 G CA 1.028 46.087 45.100 -0.067 0.000 0.641 142 G HN 2.113 nan 8.290 nan 0.000 0.527 143 G N -0.928 107.844 108.800 -0.048 0.000 2.653 143 G HA2 0.482 4.442 3.960 0.000 0.000 0.265 143 G HA3 0.482 4.442 3.960 0.000 0.000 0.265 143 G C -0.266 174.573 174.900 -0.102 0.000 1.237 143 G CA -0.467 44.628 45.100 -0.008 0.000 0.946 143 G HN 0.267 nan 8.290 nan 0.000 0.522 144 Y N 0.808 121.023 120.300 -0.140 0.000 2.310 144 Y HA 0.373 4.923 4.550 0.000 0.000 0.326 144 Y C -1.260 174.623 175.900 -0.028 0.000 1.151 144 Y CA -1.765 56.213 58.100 -0.205 0.000 1.195 144 Y CB 1.427 39.575 38.460 -0.519 0.000 1.210 144 Y HN 0.313 nan 8.280 nan 0.000 0.483 145 P HA 0.029 nan 4.420 nan 0.000 0.277 145 P C -0.935 176.556 177.300 0.318 0.000 1.240 145 P CA -0.356 62.870 63.100 0.210 0.000 0.798 145 P CB 1.199 32.990 31.700 0.152 0.000 0.979 146 D N 1.993 122.557 120.400 0.273 0.000 2.365 146 D HA 0.104 4.744 4.640 0.000 0.000 0.237 146 D C 0.853 177.350 176.300 0.328 0.000 1.190 146 D CA -0.179 53.986 54.000 0.276 0.000 0.867 146 D CB 0.075 41.002 40.800 0.211 0.000 1.050 146 D HN 0.218 nan 8.370 nan 0.000 0.491 147 L N 3.602 125.002 121.223 0.295 0.000 2.558 147 L HA 0.153 4.493 4.340 0.000 0.000 0.225 147 L C 2.365 179.382 176.870 0.245 0.000 1.128 147 L CA -0.128 54.887 54.840 0.292 0.000 0.868 147 L CB -0.125 42.026 42.059 0.154 0.000 1.006 147 L HN 0.392 nan 8.230 nan 0.000 0.454 148 R N 1.532 122.127 120.500 0.159 0.000 2.091 148 R HA -0.156 4.184 4.340 0.000 0.000 0.238 148 R C -0.517 175.791 176.300 0.014 0.000 1.136 148 R CA 1.670 57.813 56.100 0.071 0.000 0.959 148 R CB -0.935 29.393 30.300 0.047 0.000 0.856 148 R HN 0.239 nan 8.270 nan 0.000 0.437 149 P HA -0.045 nan 4.420 nan 0.000 0.229 149 P C 0.214 177.280 177.300 -0.390 0.000 1.160 149 P CA 1.073 64.010 63.100 -0.272 0.000 0.777 149 P CB 0.083 31.518 31.700 -0.442 0.000 0.814 150 F N -1.097 118.851 119.950 -0.004 0.000 2.717 150 F HA 0.342 4.869 4.527 0.000 0.000 0.295 150 F C 2.305 178.082 175.800 -0.037 0.000 1.117 150 F CA 0.136 58.126 58.000 -0.017 0.000 1.361 150 F CB -1.002 37.995 39.000 -0.005 0.000 1.112 150 F HN -0.176 nan 8.300 nan 0.000 0.594 151 A N 0.444 123.340 122.820 0.126 0.000 1.986 151 A HA -0.174 4.147 4.320 0.000 0.000 0.220 151 A C 1.968 179.560 177.584 0.013 0.000 1.171 151 A CA 1.589 53.654 52.037 0.046 0.000 0.640 151 A CB -0.304 18.706 19.000 0.018 0.000 0.811 151 A HN 0.143 nan 8.150 nan 0.000 0.451 152 R N -0.774 119.731 120.500 0.009 0.000 2.468 152 R HA 0.272 4.612 4.340 0.000 0.000 0.280 152 R C -0.231 176.070 176.300 0.003 0.000 0.963 152 R CA -0.221 55.880 56.100 0.000 0.000 1.083 152 R CB -0.829 29.470 30.300 -0.003 0.000 1.200 152 R HN 0.306 nan 8.270 nan 0.000 0.541 153 V N 4.172 124.091 119.914 0.009 0.000 2.655 153 V HA 0.012 4.132 4.120 0.000 0.000 0.300 153 V C -0.821 175.276 176.094 0.006 0.000 1.044 153 V CA -0.805 61.494 62.300 -0.001 0.000 1.095 153 V CB 1.076 32.915 31.823 0.027 0.000 0.952 153 V HN 0.093 nan 8.190 nan 0.000 0.485 154 P HA -0.094 nan 4.420 nan 0.000 0.216 154 P C 0.547 177.857 177.300 0.016 0.000 1.153 154 P CA 1.183 64.298 63.100 0.025 0.000 0.858 154 P CB 0.148 31.885 31.700 0.062 0.000 0.789 155 T N 1.388 115.964 114.554 0.037 0.000 2.792 155 T HA 0.512 4.862 4.350 0.000 0.000 0.280 155 T C -0.660 174.070 174.700 0.050 0.000 0.990 155 T CA -0.360 61.756 62.100 0.027 0.000 0.960 155 T CB 1.302 70.203 68.868 0.054 0.000 0.939 155 T HN -0.159 nan 8.240 nan 0.000 0.439 156 L N 4.860 126.058 121.223 -0.042 0.000 2.385 156 L HA 0.796 5.136 4.340 0.000 0.000 0.273 156 L C -1.272 175.499 176.870 -0.165 0.000 0.990 156 L CA -0.614 54.190 54.840 -0.060 0.000 0.821 156 L CB 1.724 43.709 42.059 -0.123 0.000 1.279 156 L HN 0.436 nan 8.230 nan 0.000 0.412 157 V N 5.384 125.234 119.914 -0.107 0.000 2.495 157 V HA 0.626 4.746 4.120 0.000 0.000 0.298 157 V C -0.550 175.411 176.094 -0.221 0.000 1.031 157 V CA -0.705 61.493 62.300 -0.170 0.000 0.871 157 V CB 1.831 33.595 31.823 -0.098 0.000 0.988 157 V HN 0.527 nan 8.190 nan 0.000 0.432 158 V N 6.071 125.833 119.914 -0.253 0.000 2.448 158 V HA 0.517 4.638 4.120 0.000 0.000 0.295 158 V C -0.226 175.790 176.094 -0.131 0.000 1.025 158 V CA -0.476 61.698 62.300 -0.211 0.000 0.859 158 V CB 1.749 33.467 31.823 -0.175 0.000 0.988 158 V HN 0.627 nan 8.190 nan 0.000 0.431 159 L N 4.988 126.044 121.223 -0.279 0.000 2.334 159 L HA 0.559 4.899 4.340 0.000 0.000 0.272 159 L C 0.507 177.292 176.870 -0.141 0.000 1.020 159 L CA -0.900 53.782 54.840 -0.262 0.000 0.812 159 L CB 1.650 43.374 42.059 -0.559 0.000 1.264 159 L HN 0.721 nan 8.230 nan 0.000 0.439 160 M N 1.524 121.090 119.600 -0.057 0.000 2.302 160 M HA -0.194 4.286 4.480 0.000 0.000 0.200 160 M C 0.652 176.969 176.300 0.028 0.000 0.366 160 M CA 0.815 56.104 55.300 -0.019 0.000 0.440 160 M CB -1.626 30.949 32.600 -0.041 0.000 1.475 160 M HN 0.900 nan 8.290 nan 0.000 0.905 161 G N -1.298 107.575 108.800 0.121 0.000 3.377 161 G HA2 0.384 4.345 3.960 0.000 0.000 0.257 161 G HA3 0.384 4.345 3.960 0.000 0.000 0.257 161 G C 0.865 175.896 174.900 0.218 0.000 1.038 161 G CA 0.270 45.517 45.100 0.245 0.000 0.809 161 G HN 0.354 nan 8.290 nan 0.000 0.526 162 V N 1.630 121.608 119.914 0.108 0.000 2.244 162 V HA -0.061 4.060 4.120 0.000 0.000 0.244 162 V C 3.090 179.160 176.094 -0.039 0.000 1.042 162 V CA 2.465 64.760 62.300 -0.010 0.000 1.006 162 V CB -0.915 30.879 31.823 -0.048 0.000 0.641 162 V HN 0.351 nan 8.190 nan 0.000 0.446 163 G N -0.067 108.722 108.800 -0.018 0.000 2.442 163 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 163 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 163 G C 1.536 176.452 174.900 0.027 0.000 1.141 163 G CA 0.547 45.636 45.100 -0.018 0.000 0.763 163 G HN 0.497 nan 8.290 nan 0.000 0.554 164 R N 0.271 120.813 120.500 0.071 0.000 2.515 164 R HA 0.178 4.518 4.340 0.000 0.000 0.294 164 R C 2.268 178.751 176.300 0.307 0.000 1.021 164 R CA -0.076 56.137 56.100 0.188 0.000 1.081 164 R CB 0.165 30.547 30.300 0.136 0.000 1.263 164 R HN 0.500 nan 8.270 nan 0.000 0.557 165 R N -0.296 120.313 120.500 0.181 0.000 2.105 165 R HA -0.099 4.241 4.340 0.000 0.000 0.239 165 R C 1.451 177.904 176.300 0.255 0.000 1.135 165 R CA 1.466 57.666 56.100 0.167 0.000 0.967 165 R CB -0.791 29.386 30.300 -0.204 0.000 0.861 165 R HN -0.021 nan 8.270 nan 0.000 0.442 166 V N 0.599 120.628 119.914 0.192 0.000 2.261 166 V HA -0.218 3.903 4.120 0.000 0.000 0.246 166 V C 2.211 178.460 176.094 0.258 0.000 1.047 166 V CA 2.002 64.415 62.300 0.188 0.000 1.015 166 V CB -0.762 31.143 31.823 0.137 0.000 0.642 166 V HN 0.509 nan 8.190 nan 0.000 0.446 167 W N 0.521 121.914 121.300 0.155 0.000 2.338 167 W HA -0.193 4.467 4.660 0.000 0.000 0.304 167 W C 2.196 178.829 176.519 0.191 0.000 1.212 167 W CA 1.898 59.340 57.345 0.162 0.000 1.264 167 W CB -0.208 29.381 29.460 0.216 0.000 1.142 167 W HN 0.187 nan 8.180 nan 0.000 0.512 168 I N 0.615 121.495 120.570 0.515 0.000 2.179 168 I HA -0.321 3.849 4.170 0.000 0.000 0.242 168 I C 2.654 178.835 176.117 0.108 0.000 1.088 168 I CA 1.549 63.041 61.300 0.321 0.000 1.357 168 I CB -1.095 37.235 38.000 0.550 0.000 1.051 168 I HN 0.103 nan 8.210 nan 0.000 0.409 169 A N 0.776 123.770 122.820 0.290 0.000 1.877 169 A HA -0.237 4.083 4.320 0.000 0.000 0.216 169 A C 2.319 179.920 177.584 0.028 0.000 1.186 169 A CA 1.738 53.910 52.037 0.224 0.000 0.620 169 A CB -0.482 18.715 19.000 0.329 0.000 0.822 169 A HN 0.321 nan 8.150 nan 0.000 0.443 170 K N -0.850 119.529 120.400 -0.036 0.000 2.097 170 K HA -0.174 4.146 4.320 0.000 0.000 0.206 170 K C 2.124 178.588 176.600 -0.228 0.000 1.049 170 K CA 1.510 57.728 56.287 -0.115 0.000 0.933 170 K CB -0.080 32.347 32.500 -0.121 0.000 0.717 170 K HN 0.507 nan 8.250 nan 0.000 0.442 171 E N 1.368 121.313 120.200 -0.425 0.000 2.072 171 E HA -0.116 4.234 4.350 0.000 0.000 0.191 171 E C 1.774 178.226 176.600 -0.246 0.000 0.985 171 E CA 1.089 57.198 56.400 -0.485 0.000 0.801 171 E CB -0.155 28.980 29.700 -0.942 0.000 0.750 171 E HN 0.187 nan 8.360 nan 0.000 0.452 172 L N -0.013 121.102 121.223 -0.180 0.000 2.083 172 L HA -0.140 4.200 4.340 0.000 0.000 0.209 172 L C 2.499 179.323 176.870 -0.077 0.000 1.083 172 L CA 0.796 55.571 54.840 -0.108 0.000 0.752 172 L CB -0.407 41.588 42.059 -0.106 0.000 0.899 172 L HN 0.220 nan 8.230 nan 0.000 0.433 173 L N -0.467 120.715 121.223 -0.068 0.000 2.046 173 L HA -0.222 4.118 4.340 0.000 0.000 0.208 173 L C 2.832 179.672 176.870 -0.051 0.000 1.077 173 L CA 1.239 56.053 54.840 -0.043 0.000 0.747 173 L CB -0.512 41.531 42.059 -0.027 0.000 0.896 173 L HN 0.273 nan 8.230 nan 0.000 0.432 174 R N 0.675 121.129 120.500 -0.077 0.000 2.120 174 R HA -0.144 4.196 4.340 0.000 0.000 0.234 174 R C 1.895 178.163 176.300 -0.053 0.000 1.123 174 R CA 1.181 57.240 56.100 -0.069 0.000 0.975 174 R CB -0.100 30.142 30.300 -0.097 0.000 0.866 174 R HN 0.344 nan 8.270 nan 0.000 0.446 175 L N -0.346 120.842 121.223 -0.059 0.000 2.627 175 L HA 0.220 4.560 4.340 0.000 0.000 0.232 175 L C 0.977 177.831 176.870 -0.027 0.000 1.150 175 L CA 0.511 55.328 54.840 -0.038 0.000 0.917 175 L CB 0.659 42.697 42.059 -0.035 0.000 1.104 175 L HN 0.596 nan 8.230 nan 0.000 0.445 176 G N -0.119 108.664 108.800 -0.028 0.000 2.179 176 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 176 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 176 G C 0.365 175.255 174.900 -0.017 0.000 0.990 176 G CA -0.532 44.557 45.100 -0.019 0.000 0.646 176 G HN 0.295 nan 8.290 nan 0.000 0.517 177 R N 0.528 121.013 120.500 -0.024 0.000 2.641 177 R HA 0.335 4.675 4.340 0.000 0.000 0.269 177 R C -0.228 176.065 176.300 -0.012 0.000 1.074 177 R CA -0.414 55.672 56.100 -0.023 0.000 1.133 177 R CB 0.455 30.732 30.300 -0.039 0.000 1.029 177 R HN 0.202 nan 8.270 nan 0.000 0.488 178 D N 3.310 123.706 120.400 -0.007 0.000 2.382 178 D HA 0.011 4.651 4.640 0.000 0.000 0.259 178 D C -1.366 174.940 176.300 0.010 0.000 1.224 178 D CA -1.900 52.101 54.000 0.002 0.000 0.894 178 D CB 1.059 41.861 40.800 0.004 0.000 1.127 178 D HN 0.230 nan 8.370 nan 0.000 0.487 179 P HA -0.121 nan 4.420 nan 0.000 0.223 179 P C 0.742 178.063 177.300 0.036 0.000 1.144 179 P CA 0.654 63.770 63.100 0.027 0.000 0.783 179 P CB 0.410 32.123 31.700 0.022 0.000 0.771 180 R N 0.100 120.617 120.500 0.029 0.000 2.334 180 R HA 0.132 4.472 4.340 0.000 0.000 0.216 180 R C 0.901 177.222 176.300 0.034 0.000 0.905 180 R CA -0.210 55.910 56.100 0.032 0.000 1.064 180 R CB -0.550 29.765 30.300 0.024 0.000 1.046 180 R HN 0.420 nan 8.270 nan 0.000 0.508 181 E N 3.778 123.996 120.200 0.029 0.000 2.529 181 E HA -0.011 4.339 4.350 0.000 0.000 0.259 181 E C -2.011 174.613 176.600 0.041 0.000 0.966 181 E CA -1.313 55.101 56.400 0.023 0.000 0.937 181 E CB 0.671 30.375 29.700 0.007 0.000 0.923 181 E HN -0.039 nan 8.360 nan 0.000 0.468 182 P HA 0.047 nan 4.420 nan 0.000 0.279 182 P C -0.809 176.525 177.300 0.057 0.000 1.239 182 P CA -0.234 62.901 63.100 0.060 0.000 0.789 182 P CB 1.346 33.075 31.700 0.050 0.000 0.933 183 T N 0.709 115.326 114.554 0.104 0.000 2.901 183 T HA 0.690 5.040 4.350 0.000 0.000 0.293 183 T C -1.194 173.551 174.700 0.076 0.000 1.084 183 T CA -0.849 61.312 62.100 0.102 0.000 1.008 183 T CB 1.476 70.510 68.868 0.276 0.000 1.170 183 T HN 0.285 nan 8.240 nan 0.000 0.509 184 L N 1.465 122.686 121.223 -0.003 0.000 2.470 184 L HA 0.767 5.107 4.340 0.000 0.000 0.268 184 L C -2.026 174.763 176.870 -0.136 0.000 0.964 184 L CA -0.749 54.032 54.840 -0.099 0.000 0.839 184 L CB 1.539 43.494 42.059 -0.173 0.000 1.276 184 L HN 0.791 nan 8.230 nan 0.000 0.403 185 F N 4.591 124.494 119.950 -0.080 0.000 2.427 185 F HA 0.628 5.156 4.527 0.000 0.000 0.346 185 F C -0.068 175.676 175.800 -0.094 0.000 1.120 185 F CA -0.668 57.276 58.000 -0.094 0.000 1.033 185 F CB 1.981 40.854 39.000 -0.212 0.000 1.126 185 F HN 0.118 nan 8.300 nan 0.000 0.462 186 V N 3.568 123.544 119.914 0.104 0.000 2.304 186 V HA 0.244 4.364 4.120 0.000 0.000 0.278 186 V C -0.243 175.885 176.094 0.056 0.000 1.018 186 V CA -0.989 61.340 62.300 0.048 0.000 0.814 186 V CB 0.842 32.673 31.823 0.014 0.000 1.021 186 V HN 0.692 nan 8.190 nan 0.000 0.440 187 E N 3.938 124.163 120.200 0.042 0.000 2.354 187 E HA 0.429 4.779 4.350 0.000 0.000 0.269 187 E C -0.006 176.604 176.600 0.017 0.000 1.036 187 E CA -0.648 55.766 56.400 0.024 0.000 0.876 187 E CB 0.529 30.228 29.700 -0.001 0.000 1.009 187 E HN 0.470 nan 8.360 nan 0.000 0.416 188 R N 0.472 120.981 120.500 0.015 0.000 3.109 188 R HA -0.228 4.112 4.340 0.000 0.000 0.241 188 R C -0.284 176.025 176.300 0.014 0.000 0.882 188 R CA 0.207 56.316 56.100 0.014 0.000 0.604 188 R CB -1.910 28.396 30.300 0.010 0.000 1.040 188 R HN 0.569 nan 8.270 nan 0.000 0.480 189 A N 0.369 123.198 122.820 0.015 0.000 2.483 189 A HA 0.349 4.669 4.320 0.000 0.000 0.238 189 A C 1.511 179.102 177.584 0.012 0.000 1.070 189 A CA 0.768 52.812 52.037 0.012 0.000 0.770 189 A CB 0.772 19.778 19.000 0.009 0.000 1.008 189 A HN 0.648 nan 8.150 nan 0.000 0.497 190 S N -1.303 114.403 115.700 0.010 0.000 1.961 190 S HA -0.205 4.265 4.470 0.000 0.000 0.239 190 S C 0.896 175.500 174.600 0.007 0.000 1.051 190 S CA 2.386 60.591 58.200 0.008 0.000 1.476 190 S CB -2.412 60.794 63.200 0.010 0.000 1.861 190 S HN 2.392 nan 8.310 nan 0.000 0.559 191 T N -0.103 114.456 114.554 0.009 0.000 2.824 191 T HA 0.588 4.938 4.350 0.000 0.000 0.277 191 T C -1.643 173.061 174.700 0.006 0.000 0.975 191 T CA -0.580 61.525 62.100 0.007 0.000 0.966 191 T CB 0.781 69.654 68.868 0.009 0.000 1.054 191 T HN 0.070 nan 8.240 nan 0.000 0.533 192 P HA 0.108 nan 4.420 nan 0.000 0.223 192 P C 0.967 178.270 177.300 0.005 0.000 1.151 192 P CA 0.633 63.736 63.100 0.004 0.000 0.787 192 P CB 0.142 31.843 31.700 0.002 0.000 0.788 193 K N 0.101 120.504 120.400 0.005 0.000 2.437 193 K HA 0.066 4.386 4.320 0.000 0.000 0.198 193 K C 0.389 176.993 176.600 0.006 0.000 1.024 193 K CA -0.073 56.217 56.287 0.004 0.000 1.148 193 K CB -0.208 32.294 32.500 0.003 0.000 0.860 193 K HN 0.353 nan 8.250 nan 0.000 0.515 194 E N 2.075 122.280 120.200 0.009 0.000 2.415 194 E HA -0.055 4.295 4.350 0.000 0.000 0.260 194 E C -0.522 176.086 176.600 0.015 0.000 1.016 194 E CA 0.162 56.569 56.400 0.012 0.000 0.924 194 E CB 0.456 30.164 29.700 0.014 0.000 0.961 194 E HN -0.004 nan 8.360 nan 0.000 0.459 195 R N 4.494 125.003 120.500 0.015 0.000 2.502 195 R HA 0.306 4.646 4.340 0.000 0.000 0.300 195 R C -0.874 175.440 176.300 0.023 0.000 0.984 195 R CA -0.697 55.414 56.100 0.018 0.000 0.882 195 R CB 0.961 31.264 30.300 0.006 0.000 1.180 195 R HN 0.517 nan 8.270 nan 0.000 0.444 196 R N 2.761 123.283 120.500 0.037 0.000 2.312 196 R HA 0.404 4.744 4.340 0.000 0.000 0.311 196 R C -0.867 175.453 176.300 0.033 0.000 1.004 196 R CA -0.664 55.444 56.100 0.014 0.000 0.902 196 R CB 1.972 32.283 30.300 0.018 0.000 1.073 196 R HN 0.240 nan 8.270 nan 0.000 0.457 197 V N 4.022 123.933 119.914 -0.004 0.000 2.407 197 V HA 0.214 4.334 4.120 0.000 0.000 0.291 197 V C -0.740 175.377 176.094 0.038 0.000 1.018 197 V CA -0.961 61.374 62.300 0.058 0.000 0.842 197 V CB 1.313 33.145 31.823 0.016 0.000 0.996 197 V HN 0.744 nan 8.190 nan 0.000 0.426 198 H N 2.711 121.845 119.070 0.106 0.000 2.473 198 H HA 0.866 5.422 4.556 0.000 0.000 0.327 198 H C 0.208 175.605 175.328 0.115 0.000 1.105 198 H CA 0.331 56.445 56.048 0.110 0.000 1.280 198 H CB 1.681 31.484 29.762 0.068 0.000 1.450 198 H HN 0.977 nan 8.280 nan 0.000 0.492 199 A N 2.752 125.715 122.820 0.239 0.000 2.594 199 A HA 0.481 4.802 4.320 0.000 0.000 0.296 199 A C -0.712 176.982 177.584 0.184 0.000 1.056 199 A CA -1.007 51.145 52.037 0.193 0.000 0.693 199 A CB 1.308 20.426 19.000 0.198 0.000 1.278 199 A HN 0.682 nan 8.150 nan 0.000 0.408 200 R N 0.628 121.212 120.500 0.141 0.000 2.615 200 R HA 0.300 4.640 4.340 0.000 0.000 0.270 200 R C 1.155 177.548 176.300 0.155 0.000 1.081 200 R CA -0.690 55.484 56.100 0.123 0.000 1.154 200 R CB 0.467 30.818 30.300 0.085 0.000 1.063 200 R HN 0.704 nan 8.270 nan 0.000 0.519 201 L N 2.599 123.909 121.223 0.145 0.000 2.043 201 L HA -0.240 4.100 4.340 0.000 0.000 0.212 201 L C 2.203 179.164 176.870 0.152 0.000 1.075 201 L CA 2.049 56.996 54.840 0.178 0.000 0.752 201 L CB -0.618 41.505 42.059 0.108 0.000 0.891 201 L HN 0.788 nan 8.230 nan 0.000 0.432 202 E N -1.036 119.224 120.200 0.099 0.000 2.110 202 E HA -0.275 4.075 4.350 0.000 0.000 0.193 202 E C 1.740 178.386 176.600 0.078 0.000 0.988 202 E CA 1.606 58.051 56.400 0.075 0.000 0.804 202 E CB -0.659 29.072 29.700 0.051 0.000 0.745 202 E HN 0.684 nan 8.360 nan 0.000 0.458 203 E N 0.845 121.096 120.200 0.085 0.000 2.153 203 E HA -0.124 4.226 4.350 0.000 0.000 0.194 203 E C 2.245 178.888 176.600 0.072 0.000 0.988 203 E CA 1.266 57.708 56.400 0.069 0.000 0.811 203 E CB 0.084 29.826 29.700 0.070 0.000 0.746 203 E HN 0.185 nan 8.360 nan 0.000 0.466 204 V N 1.317 121.304 119.914 0.122 0.000 2.379 204 V HA -0.184 3.937 4.120 0.000 0.000 0.245 204 V C 2.346 178.501 176.094 0.102 0.000 1.044 204 V CA 1.677 64.047 62.300 0.117 0.000 1.036 204 V CB -0.607 31.368 31.823 0.254 0.000 0.664 204 V HN 0.286 nan 8.190 nan 0.000 0.453 205 A N -0.251 122.642 122.820 0.121 0.000 2.019 205 A HA -0.206 4.115 4.320 0.000 0.000 0.219 205 A C 1.998 179.618 177.584 0.059 0.000 1.164 205 A CA 1.578 53.670 52.037 0.092 0.000 0.644 205 A CB -0.428 18.615 19.000 0.072 0.000 0.805 205 A HN 0.639 nan 8.150 nan 0.000 0.449 206 E N -1.140 119.089 120.200 0.049 0.000 2.494 206 E HA 0.266 4.616 4.350 0.000 0.000 0.193 206 E C 0.975 177.588 176.600 0.022 0.000 1.074 206 E CA 0.191 56.610 56.400 0.032 0.000 0.867 206 E CB -0.196 29.521 29.700 0.028 0.000 0.924 206 E HN 0.693 nan 8.360 nan 0.000 0.502 207 G N 2.081 110.893 108.800 0.019 0.000 2.221 207 G HA2 -0.353 3.607 3.960 0.000 0.000 0.265 207 G HA3 -0.353 3.607 3.960 0.000 0.000 0.265 207 G C 0.696 175.583 174.900 -0.022 0.000 1.041 207 G CA 0.693 45.791 45.100 -0.003 0.000 0.807 207 G HN 0.281 nan 8.290 nan 0.000 0.502 208 K N -1.089 119.299 120.400 -0.020 0.000 2.361 208 K HA 0.268 4.588 4.320 0.000 0.000 0.194 208 K C 0.843 177.410 176.600 -0.055 0.000 1.032 208 K CA 0.366 56.637 56.287 -0.026 0.000 1.048 208 K CB 0.901 33.398 32.500 -0.004 0.000 0.842 208 K HN 0.313 nan 8.250 nan 0.000 0.526 209 V N 2.508 122.365 119.914 -0.095 0.000 2.383 209 V HA 0.125 4.245 4.120 0.000 0.000 0.275 209 V C -0.120 175.824 176.094 -0.250 0.000 1.036 209 V CA -0.773 61.425 62.300 -0.170 0.000 0.889 209 V CB 1.187 32.880 31.823 -0.217 0.000 0.985 209 V HN 0.146 nan 8.190 nan 0.000 0.459 210 E N 4.501 124.574 120.200 -0.212 0.000 2.167 210 E HA 0.577 4.927 4.350 0.000 0.000 0.284 210 E C -1.409 175.015 176.600 -0.293 0.000 1.016 210 E CA -0.264 56.009 56.400 -0.212 0.000 0.817 210 E CB 1.306 30.927 29.700 -0.131 0.000 1.080 210 E HN 0.541 nan 8.360 nan 0.000 0.397 211 V N 4.818 124.522 119.914 -0.350 0.000 3.012 211 V HA 0.501 4.621 4.120 0.000 0.000 0.307 211 V C -0.474 175.468 176.094 -0.253 0.000 1.166 211 V CA -1.000 61.068 62.300 -0.387 0.000 0.974 211 V CB 2.190 33.548 31.823 -0.774 0.000 1.040 211 V HN 0.695 nan 8.190 nan 0.000 0.428 212 R N 3.087 123.486 120.500 -0.168 0.000 2.740 212 R HA 0.597 4.938 4.340 0.000 0.000 0.282 212 R C -2.832 173.424 176.300 -0.074 0.000 0.969 212 R CA -1.790 54.245 56.100 -0.108 0.000 0.918 212 R CB 2.875 33.130 30.300 -0.075 0.000 1.175 212 R HN 0.461 nan 8.270 nan 0.000 0.464 213 P HA 0.205 nan 4.420 nan 0.000 0.276 213 P C -2.423 174.870 177.300 -0.012 0.000 1.244 213 P CA -1.284 61.802 63.100 -0.023 0.000 0.801 213 P CB 0.280 31.968 31.700 -0.020 0.000 1.006 214 P HA 0.493 nan 4.420 nan 0.000 0.284 214 P C -1.341 175.970 177.300 0.019 0.000 1.253 214 P CA -0.450 62.656 63.100 0.010 0.000 0.800 214 P CB 1.159 32.868 31.700 0.015 0.000 0.961 215 A N 2.504 125.348 122.820 0.040 0.000 2.520 215 A HA 0.540 4.860 4.320 0.000 0.000 0.298 215 A C -1.358 176.283 177.584 0.095 0.000 1.051 215 A CA -0.742 51.340 52.037 0.076 0.000 0.690 215 A CB 1.269 20.338 19.000 0.114 0.000 1.281 215 A HN 0.551 nan 8.150 nan 0.000 0.402 216 L N 1.453 122.722 121.223 0.076 0.000 2.312 216 L HA 0.800 5.140 4.340 0.000 0.000 0.281 216 L C -1.118 175.804 176.870 0.087 0.000 1.070 216 L CA -0.135 54.732 54.840 0.044 0.000 0.805 216 L CB 0.985 43.044 42.059 -0.000 0.000 1.174 216 L HN 0.729 nan 8.230 nan 0.000 0.434 217 W N 7.664 128.834 121.300 -0.217 0.000 2.475 217 W HA 0.584 5.244 4.660 0.000 0.000 0.320 217 W C -1.599 174.705 176.519 -0.358 0.000 1.022 217 W CA -1.606 55.468 57.345 -0.452 0.000 1.240 217 W CB 0.894 30.029 29.460 -0.541 0.000 1.328 217 W HN 0.368 nan 8.180 nan 0.000 0.439 218 I N 7.328 127.834 120.570 -0.107 0.000 2.404 218 I HA 0.336 4.506 4.170 0.000 0.000 0.293 218 I C -0.706 175.259 176.117 -0.255 0.000 0.992 218 I CA -1.081 60.093 61.300 -0.210 0.000 1.149 218 I CB 1.340 39.256 38.000 -0.141 0.000 1.315 218 I HN 0.048 nan 8.210 nan 0.000 0.446 219 L N 5.767 126.797 121.223 -0.322 0.000 2.356 219 L HA 0.952 5.292 4.340 0.000 0.000 0.277 219 L C 0.189 176.970 176.870 -0.149 0.000 0.996 219 L CA -0.139 54.545 54.840 -0.261 0.000 0.822 219 L CB 1.735 43.554 42.059 -0.400 0.000 1.256 219 L HN 0.817 nan 8.230 nan 0.000 0.413 220 G N 1.252 109.999 108.800 -0.089 0.000 2.345 220 G HA2 0.086 4.046 3.960 0.000 0.000 0.310 220 G HA3 0.086 4.046 3.960 0.000 0.000 0.310 220 G C -0.036 174.837 174.900 -0.044 0.000 1.476 220 G CA -0.699 44.366 45.100 -0.057 0.000 0.978 220 G HN 0.316 nan 8.290 nan 0.000 0.656 221 E N -0.144 120.039 120.200 -0.029 0.000 2.209 221 E HA -0.164 4.186 4.350 0.000 0.000 0.196 221 E C 2.887 179.443 176.600 -0.075 0.000 0.993 221 E CA 1.649 58.029 56.400 -0.032 0.000 0.819 221 E CB -0.272 29.421 29.700 -0.011 0.000 0.745 221 E HN 1.033 nan 8.360 nan 0.000 0.477 222 V N -1.422 118.437 119.914 -0.092 0.000 2.660 222 V HA -0.194 3.927 4.120 0.000 0.000 0.257 222 V C 2.306 178.270 176.094 -0.216 0.000 1.088 222 V CA 1.214 63.406 62.300 -0.181 0.000 1.106 222 V CB -1.037 30.698 31.823 -0.146 0.000 0.686 222 V HN -0.015 nan 8.190 nan 0.000 0.481 223 V N 0.531 120.369 119.914 -0.127 0.000 2.469 223 V HA -0.178 3.942 4.120 0.000 0.000 0.251 223 V C 2.735 178.790 176.094 -0.065 0.000 1.064 223 V CA 2.481 64.732 62.300 -0.081 0.000 1.066 223 V CB -0.765 31.041 31.823 -0.028 0.000 0.667 223 V HN 0.569 nan 8.190 nan 0.000 0.461 224 R N -1.139 119.309 120.500 -0.087 0.000 2.359 224 R HA 0.158 4.498 4.340 0.000 0.000 0.231 224 R C 1.843 178.048 176.300 -0.158 0.000 0.913 224 R CA 0.040 56.098 56.100 -0.070 0.000 1.075 224 R CB 0.305 30.587 30.300 -0.031 0.000 1.087 224 R HN 0.376 nan 8.270 nan 0.000 0.515 225 V N 0.493 120.199 119.914 -0.347 0.000 2.380 225 V HA -0.234 3.886 4.120 0.000 0.000 0.251 225 V C 0.778 176.603 176.094 -0.448 0.000 1.063 225 V CA 1.883 63.846 62.300 -0.562 0.000 1.055 225 V CB -0.139 31.045 31.823 -1.065 0.000 0.657 225 V HN 0.204 nan 8.190 nan 0.000 0.455 226 F N 0.651 120.565 119.950 -0.059 0.000 2.639 226 F HA 0.586 5.114 4.527 0.000 0.000 0.300 226 F C 0.831 176.622 175.800 -0.015 0.000 1.109 226 F CA -0.434 57.547 58.000 -0.033 0.000 1.335 226 F CB -0.931 38.053 39.000 -0.026 0.000 1.014 226 F HN 0.120 nan 8.300 nan 0.000 0.537 227 A N 0.387 123.264 122.820 0.095 0.000 2.362 227 A HA 0.314 4.634 4.320 0.000 0.000 0.276 227 A C 0.691 178.305 177.584 0.049 0.000 1.153 227 A CA -0.485 51.587 52.037 0.059 0.000 0.813 227 A CB 0.200 19.211 19.000 0.018 0.000 1.081 227 A HN 0.115 nan 8.150 nan 0.000 0.507 228 E N 1.500 121.726 120.200 0.043 0.000 2.458 228 E HA -0.044 4.307 4.350 0.000 0.000 0.264 228 E C 0.633 177.246 176.600 0.022 0.000 1.097 228 E CA 0.378 56.797 56.400 0.033 0.000 0.973 228 E CB 0.569 30.282 29.700 0.021 0.000 0.963 228 E HN 0.693 nan 8.360 nan 0.000 0.451 229 K N 1.507 121.920 120.400 0.021 0.000 2.128 229 K HA -0.019 4.302 4.320 0.000 0.000 0.202 229 K C 1.366 177.973 176.600 0.011 0.000 1.050 229 K CA 0.459 56.755 56.287 0.016 0.000 0.966 229 K CB 0.233 32.744 32.500 0.019 0.000 0.759 229 K HN 0.241 nan 8.250 nan 0.000 0.454 230 E N 0.560 120.766 120.200 0.010 0.000 2.516 230 E HA 0.066 4.416 4.350 0.000 0.000 0.199 230 E C -0.028 176.574 176.600 0.003 0.000 1.069 230 E CA 0.241 56.645 56.400 0.007 0.000 0.876 230 E CB 0.454 30.158 29.700 0.007 0.000 0.843 230 E HN 0.306 nan 8.360 nan 0.000 0.530 231 A N 0.901 123.722 122.820 0.002 0.000 2.550 231 A HA 0.307 4.627 4.320 0.000 0.000 0.295 231 A C -2.728 174.850 177.584 -0.010 0.000 1.001 231 A CA -1.047 50.988 52.037 -0.004 0.000 0.660 231 A CB 0.743 19.740 19.000 -0.004 0.000 1.308 231 A HN -0.137 nan 8.150 nan 0.000 0.426 232 P HA 0.297 nan 4.420 nan 0.000 0.238 232 P C -0.677 176.596 177.300 -0.044 0.000 1.729 232 P CA 0.392 63.468 63.100 -0.040 0.000 1.055 232 P CB -0.378 31.290 31.700 -0.054 0.000 1.980 233 V N 1.914 121.815 119.914 -0.022 0.000 2.448 233 V HA 0.200 4.320 4.120 0.000 0.000 0.295 233 V C 0.481 176.579 176.094 0.008 0.000 1.025 233 V CA -0.598 61.696 62.300 -0.011 0.000 0.859 233 V CB 2.016 33.839 31.823 -0.002 0.000 0.988 233 V HN 0.204 nan 8.190 nan 0.000 0.431 234 D N 3.883 124.291 120.400 0.013 0.000 2.402 234 D HA 0.279 4.919 4.640 0.000 0.000 0.235 234 D C 1.096 177.425 176.300 0.049 0.000 1.226 234 D CA 0.285 54.318 54.000 0.054 0.000 0.918 234 D CB 1.661 42.502 40.800 0.068 0.000 1.043 234 D HN 0.657 nan 8.370 nan 0.000 0.506 235 A N 4.121 126.977 122.820 0.060 0.000 1.978 235 A HA -0.202 4.118 4.320 0.000 0.000 0.220 235 A C 1.911 179.479 177.584 -0.026 0.000 1.170 235 A CA 0.811 52.862 52.037 0.024 0.000 0.636 235 A CB -0.242 18.781 19.000 0.038 0.000 0.810 235 A HN 0.581 nan 8.150 nan 0.000 0.448 236 L N -0.425 120.775 121.223 -0.038 0.000 2.027 236 L HA 0.028 4.368 4.340 0.000 0.000 0.206 236 L C 2.696 179.528 176.870 -0.064 0.000 1.074 236 L CA 2.098 56.856 54.840 -0.137 0.000 0.745 236 L CB -0.890 41.041 42.059 -0.213 0.000 0.898 236 L HN 0.319 nan 8.230 nan 0.000 0.433 237 A N -0.731 122.085 122.820 -0.007 0.000 1.978 237 A HA -0.032 4.288 4.320 0.000 0.000 0.220 237 A C 1.375 178.955 177.584 -0.008 0.000 1.170 237 A CA 1.215 53.254 52.037 0.003 0.000 0.636 237 A CB -0.659 18.360 19.000 0.030 0.000 0.810 237 A HN 0.407 nan 8.150 nan 0.000 0.448 238 L N 0.000 121.217 121.223 -0.010 0.000 2.949 238 L HA 0.000 4.340 4.340 0.000 0.000 0.249 238 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 238 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502