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 2idx_1_B DATA FIRST_RESID 57 DATA SEQUENCE KIYTKTGDKG FSSTFTGERR PKDDQVFEAV GTTDELSSAI GFALELVTEK DATA SEQUENCE GHTFAEELQK IQCTLQDVGS ALATPCSSAX XXXXXYTTFK AGPILELEQW DATA SEQUENCE IDKYTSQLPP LTAFILPSGG KISSALHFCR AVCRRAERRV VPLVQMGETD DATA SEQUENCE ANVAKFLNRL SDYLFTLARY AAMKEGNQEK IYMK 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 57 K HA 0.000 nan 4.320 nan 0.000 0.191 57 K C 0.000 176.429 176.600 -0.284 0.000 0.988 57 K CA 0.000 56.108 56.287 -0.299 0.000 0.838 57 K CB 0.000 32.231 32.500 -0.448 0.000 1.064 58 I N 0.884 121.330 120.570 -0.207 0.000 2.617 58 I HA 0.073 4.242 4.170 -0.000 0.000 0.256 58 I C 0.442 176.558 176.117 -0.002 0.000 1.167 58 I CA 0.215 61.482 61.300 -0.054 0.000 1.469 58 I CB -0.297 37.732 38.000 0.049 0.000 1.098 58 I HN 0.410 nan 8.210 nan 0.000 0.436 59 Y N 1.187 121.492 120.300 0.008 0.000 2.313 59 Y HA 0.562 5.112 4.550 -0.000 0.000 0.332 59 Y C 1.465 177.369 175.900 0.007 0.000 1.071 59 Y CA -0.681 57.423 58.100 0.007 0.000 1.169 59 Y CB 0.458 38.920 38.460 0.005 0.000 1.192 59 Y HN 0.038 nan 8.280 nan 0.000 0.487 60 T N -1.503 113.124 114.554 0.121 0.000 3.051 60 T HA 0.133 4.483 4.350 -0.000 0.000 0.255 60 T C 0.829 175.597 174.700 0.113 0.000 1.085 60 T CA 0.397 62.533 62.100 0.062 0.000 1.109 60 T CB -0.289 68.601 68.868 0.037 0.000 0.921 60 T HN 0.861 nan 8.240 nan 0.000 0.488 61 K N -0.111 120.389 120.400 0.166 0.000 3.584 61 K HA -0.217 4.102 4.320 -0.000 0.000 0.300 61 K C 1.392 178.039 176.600 0.077 0.000 1.285 61 K CA 1.432 57.791 56.287 0.120 0.000 1.008 61 K CB -2.488 30.084 32.500 0.121 0.000 1.271 61 K HN 0.697 nan 8.250 nan 0.000 0.447 62 T N -2.580 112.016 114.554 0.070 0.000 3.072 62 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 62 T C 1.518 176.260 174.700 0.070 0.000 1.127 62 T CA 1.058 63.196 62.100 0.064 0.000 1.107 62 T CB 0.240 69.141 68.868 0.055 0.000 0.910 62 T HN 0.365 nan 8.240 nan 0.000 0.513 63 G N 0.326 109.157 108.800 0.052 0.000 3.434 63 G HA2 0.182 4.142 3.960 -0.000 0.000 0.258 63 G HA3 0.182 4.142 3.960 -0.000 0.000 0.258 63 G C 0.672 175.580 174.900 0.012 0.000 1.128 63 G CA -0.252 44.864 45.100 0.027 0.000 0.792 63 G HN 0.311 nan 8.290 nan 0.000 0.539 64 D N 0.552 120.972 120.400 0.033 0.000 2.312 64 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 64 D C 1.864 178.170 176.300 0.009 0.000 0.964 64 D CA 0.761 54.769 54.000 0.014 0.000 0.877 64 D CB 0.332 41.147 40.800 0.024 0.000 0.924 64 D HN 0.196 nan 8.370 nan 0.000 0.515 65 K N -0.865 119.565 120.400 0.050 0.000 2.410 65 K HA 0.277 4.597 4.320 -0.000 0.000 0.200 65 K C 0.871 177.409 176.600 -0.102 0.000 1.023 65 K CA 0.247 56.571 56.287 0.062 0.000 1.149 65 K CB 0.691 33.318 32.500 0.212 0.000 0.859 65 K HN 0.063 nan 8.250 nan 0.000 0.514 66 G N 0.037 108.725 108.800 -0.186 0.000 2.157 66 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 66 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 66 G C -0.155 174.383 174.900 -0.604 0.000 0.979 66 G CA -0.201 44.654 45.100 -0.408 0.000 0.650 66 G HN 0.207 nan 8.290 nan 0.000 0.529 67 F N 0.267 120.195 119.950 -0.037 0.000 2.523 67 F HA 0.876 5.403 4.527 -0.001 0.000 0.329 67 F C 0.633 176.389 175.800 -0.073 0.000 1.061 67 F CA -0.336 57.648 58.000 -0.027 0.000 0.967 67 F CB 2.328 41.337 39.000 0.014 0.000 1.218 67 F HN 0.131 nan 8.300 nan 0.000 0.480 68 S N -0.455 115.324 115.700 0.131 0.000 2.643 68 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 68 S C -1.480 173.254 174.600 0.222 0.000 1.166 68 S CA -0.676 57.526 58.200 0.005 0.000 0.815 68 S CB 1.424 64.372 63.200 -0.420 0.000 1.139 68 S HN 0.487 nan 8.310 nan 0.000 0.472 69 S N 1.707 117.555 115.700 0.247 0.000 2.489 69 S HA 0.601 5.070 4.470 -0.000 0.000 0.291 69 S C 0.087 174.982 174.600 0.491 0.000 1.151 69 S CA -0.642 57.752 58.200 0.324 0.000 1.082 69 S CB 1.352 64.684 63.200 0.220 0.000 1.019 69 S HN 0.835 nan 8.310 nan 0.000 0.492 70 T N -0.157 114.610 114.554 0.355 0.000 2.847 70 T HA 0.401 4.751 4.350 -0.000 0.000 0.279 70 T C 0.430 175.358 174.700 0.381 0.000 0.984 70 T CA -0.539 61.698 62.100 0.228 0.000 0.988 70 T CB 0.047 68.920 68.868 0.008 0.000 1.040 70 T HN 0.322 nan 8.240 nan 0.000 0.528 71 F N 0.244 120.221 119.950 0.045 0.000 2.805 71 F HA 0.170 4.697 4.527 -0.000 0.000 0.301 71 F C 2.268 178.082 175.800 0.023 0.000 1.196 71 F CA -0.034 57.990 58.000 0.040 0.000 1.439 71 F CB -1.472 37.550 39.000 0.036 0.000 1.117 71 F HN 0.626 nan 8.300 nan 0.000 0.581 72 T N -1.633 113.032 114.554 0.186 0.000 3.001 72 T HA 0.297 4.647 4.350 -0.000 0.000 0.251 72 T C 1.735 176.478 174.700 0.072 0.000 1.040 72 T CA 0.792 62.943 62.100 0.084 0.000 0.985 72 T CB 0.053 68.935 68.868 0.023 0.000 1.011 72 T HN 0.396 nan 8.240 nan 0.000 0.509 73 G N 2.041 110.904 108.800 0.105 0.000 2.179 73 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 73 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 73 G C -0.056 174.891 174.900 0.078 0.000 0.977 73 G CA 0.196 45.347 45.100 0.085 0.000 0.641 73 G HN 0.564 nan 8.290 nan 0.000 0.533 74 E N 0.806 121.052 120.200 0.077 0.000 2.338 74 E HA 0.359 4.708 4.350 -0.000 0.000 0.272 74 E C 0.373 177.042 176.600 0.115 0.000 1.029 74 E CA -0.721 55.718 56.400 0.065 0.000 0.872 74 E CB 0.346 30.067 29.700 0.035 0.000 1.015 74 E HN 0.146 nan 8.360 nan 0.000 0.417 75 R N 3.999 124.559 120.500 0.100 0.000 2.308 75 R HA 0.375 4.715 4.340 -0.000 0.000 0.305 75 R C -0.064 176.357 176.300 0.201 0.000 1.053 75 R CA -0.107 56.083 56.100 0.150 0.000 0.957 75 R CB 0.852 31.191 30.300 0.064 0.000 1.022 75 R HN 0.561 nan 8.270 nan 0.000 0.461 76 R N 2.559 123.270 120.500 0.352 0.000 2.837 76 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 76 R C -2.512 174.094 176.300 0.510 0.000 0.993 76 R CA -2.167 54.171 56.100 0.396 0.000 0.931 76 R CB 1.784 32.272 30.300 0.313 0.000 1.206 76 R HN 0.300 nan 8.270 nan 0.000 0.474 77 P HA 0.070 nan 4.420 nan 0.000 0.269 77 P C -0.234 177.137 177.300 0.118 0.000 1.215 77 P CA -0.125 63.030 63.100 0.093 0.000 0.780 77 P CB 0.618 32.336 31.700 0.028 0.000 0.898 78 K N 1.138 121.478 120.400 -0.100 0.000 2.504 78 K HA -0.076 4.244 4.320 -0.000 0.000 0.195 78 K C 0.832 177.471 176.600 0.066 0.000 1.036 78 K CA 0.974 57.181 56.287 -0.134 0.000 0.984 78 K CB -0.144 32.195 32.500 -0.267 0.000 0.788 78 K HN 0.591 nan 8.250 nan 0.000 0.488 79 D N 0.049 120.485 120.400 0.060 0.000 2.328 79 D HA -0.065 4.575 4.640 -0.000 0.000 0.221 79 D C -0.056 176.308 176.300 0.106 0.000 1.072 79 D CA -0.163 53.878 54.000 0.068 0.000 0.850 79 D CB -0.311 40.495 40.800 0.010 0.000 0.922 79 D HN 0.000 nan 8.370 nan 0.000 0.516 80 D N 0.905 121.413 120.400 0.180 0.000 2.472 80 D HA -0.077 4.563 4.640 -0.000 0.000 0.237 80 D C 1.550 177.865 176.300 0.025 0.000 1.141 80 D CA 0.178 54.235 54.000 0.096 0.000 0.875 80 D CB 0.987 41.837 40.800 0.082 0.000 1.192 80 D HN -0.047 nan 8.370 nan 0.000 0.450 81 Q N 1.513 121.295 119.800 -0.030 0.000 2.142 81 Q HA -0.269 4.071 4.340 -0.000 0.000 0.213 81 Q C 2.069 178.007 176.000 -0.102 0.000 1.004 81 Q CA 1.664 57.434 55.803 -0.054 0.000 0.883 81 Q CB -0.315 28.383 28.738 -0.067 0.000 0.939 81 Q HN 0.476 nan 8.270 nan 0.000 0.413 82 V N 0.261 120.044 119.914 -0.219 0.000 2.332 82 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 82 V C 1.921 177.832 176.094 -0.306 0.000 1.055 82 V CA 2.000 64.090 62.300 -0.351 0.000 1.038 82 V CB -0.600 30.875 31.823 -0.580 0.000 0.651 82 V HN 0.306 nan 8.190 nan 0.000 0.450 83 F N -0.109 119.812 119.950 -0.049 0.000 2.293 83 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 83 F C 2.451 178.227 175.800 -0.040 0.000 1.089 83 F CA 1.183 59.156 58.000 -0.045 0.000 1.377 83 F CB -0.171 38.812 39.000 -0.027 0.000 1.051 83 F HN 0.169 nan 8.300 nan 0.000 0.511 84 E N 1.224 121.491 120.200 0.112 0.000 2.077 84 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 84 E C 2.107 178.718 176.600 0.018 0.000 0.989 84 E CA 1.421 57.854 56.400 0.054 0.000 0.800 84 E CB -0.282 29.435 29.700 0.028 0.000 0.746 84 E HN 0.236 nan 8.360 nan 0.000 0.452 85 A N -0.040 122.771 122.820 -0.016 0.000 1.897 85 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 85 A C 2.480 180.046 177.584 -0.030 0.000 1.181 85 A CA 1.411 53.426 52.037 -0.038 0.000 0.620 85 A CB -0.639 18.316 19.000 -0.074 0.000 0.821 85 A HN 0.194 nan 8.150 nan 0.000 0.443 86 V N -0.064 119.835 119.914 -0.025 0.000 2.358 86 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 86 V C 2.804 178.914 176.094 0.026 0.000 1.047 86 V CA 1.967 64.259 62.300 -0.013 0.000 1.035 86 V CB -1.370 30.450 31.823 -0.005 0.000 0.658 86 V HN 0.598 nan 8.190 nan 0.000 0.452 87 G N -0.393 108.438 108.800 0.051 0.000 2.404 87 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 87 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 87 G C 1.696 176.615 174.900 0.031 0.000 1.174 87 G CA 1.479 46.607 45.100 0.048 0.000 0.780 87 G HN 0.466 nan 8.290 nan 0.000 0.537 88 T N 1.007 115.573 114.554 0.020 0.000 2.720 88 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 88 T C 2.582 177.288 174.700 0.010 0.000 1.037 88 T CA 1.751 63.856 62.100 0.008 0.000 1.144 88 T CB -0.544 68.322 68.868 -0.004 0.000 0.864 88 T HN 0.272 nan 8.240 nan 0.000 0.444 89 T N 2.068 116.629 114.554 0.011 0.000 2.720 89 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 89 T C 1.685 176.409 174.700 0.040 0.000 1.037 89 T CA 1.391 63.505 62.100 0.022 0.000 1.144 89 T CB -0.469 68.403 68.868 0.006 0.000 0.864 89 T HN 0.377 nan 8.240 nan 0.000 0.444 90 D N 0.718 121.143 120.400 0.041 0.000 2.144 90 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 90 D C 2.089 178.423 176.300 0.056 0.000 0.978 90 D CA 0.812 54.845 54.000 0.054 0.000 0.833 90 D CB -0.341 40.492 40.800 0.056 0.000 0.961 90 D HN 0.508 nan 8.370 nan 0.000 0.470 91 E N 0.023 120.249 120.200 0.044 0.000 2.058 91 E HA -0.183 4.166 4.350 -0.000 0.000 0.194 91 E C 2.059 178.686 176.600 0.044 0.000 0.997 91 E CA 0.528 56.954 56.400 0.044 0.000 0.801 91 E CB -0.056 29.660 29.700 0.026 0.000 0.746 91 E HN 0.078 nan 8.360 nan 0.000 0.450 92 L N 0.494 121.735 121.223 0.029 0.000 2.046 92 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 92 L C 2.367 179.281 176.870 0.073 0.000 1.077 92 L CA 2.210 57.069 54.840 0.030 0.000 0.747 92 L CB -0.804 41.273 42.059 0.030 0.000 0.896 92 L HN 0.046 nan 8.230 nan 0.000 0.432 93 S N -1.714 114.036 115.700 0.083 0.000 2.387 93 S HA -0.147 4.322 4.470 -0.000 0.000 0.226 93 S C 2.129 176.796 174.600 0.112 0.000 1.026 93 S CA 1.388 59.649 58.200 0.101 0.000 0.972 93 S CB -0.352 62.905 63.200 0.095 0.000 0.814 93 S HN 0.609 nan 8.310 nan 0.000 0.477 94 S N 0.874 116.639 115.700 0.109 0.000 2.399 94 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 94 S C 2.073 176.779 174.600 0.177 0.000 1.022 94 S CA 1.037 59.315 58.200 0.130 0.000 0.983 94 S CB -0.472 62.794 63.200 0.110 0.000 0.803 94 S HN 0.684 nan 8.310 nan 0.000 0.480 95 A N 1.157 124.080 122.820 0.172 0.000 1.872 95 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 95 A C 2.006 179.741 177.584 0.252 0.000 1.187 95 A CA 0.986 53.168 52.037 0.242 0.000 0.614 95 A CB -0.630 18.478 19.000 0.180 0.000 0.826 95 A HN 0.478 nan 8.150 nan 0.000 0.442 96 I N 0.090 120.769 120.570 0.180 0.000 2.208 96 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 96 I C 2.686 178.899 176.117 0.161 0.000 1.097 96 I CA 1.231 62.630 61.300 0.166 0.000 1.363 96 I CB -0.546 37.541 38.000 0.144 0.000 1.051 96 I HN 0.396 nan 8.210 nan 0.000 0.413 97 G N 0.403 109.299 108.800 0.160 0.000 2.469 97 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.219 97 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.219 97 G C 1.619 176.615 174.900 0.160 0.000 1.150 97 G CA 0.851 46.038 45.100 0.144 0.000 0.763 97 G HN 0.364 nan 8.290 nan 0.000 0.561 98 F N 2.270 122.273 119.950 0.089 0.000 2.146 98 F HA 0.171 4.697 4.527 -0.000 0.000 0.298 98 F C 2.811 178.660 175.800 0.081 0.000 1.096 98 F CA 1.243 59.291 58.000 0.080 0.000 1.275 98 F CB -0.303 38.748 39.000 0.085 0.000 1.008 98 F HN 0.223 nan 8.300 nan 0.000 0.480 99 A N 0.539 123.433 122.820 0.124 0.000 1.978 99 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 99 A C 2.300 179.856 177.584 -0.046 0.000 1.170 99 A CA 1.711 53.768 52.037 0.033 0.000 0.636 99 A CB -1.262 17.819 19.000 0.134 0.000 0.810 99 A HN 0.517 nan 8.150 nan 0.000 0.448 100 L N -0.468 120.753 121.223 -0.004 0.000 2.191 100 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 100 L C 2.119 178.945 176.870 -0.073 0.000 1.103 100 L CA 1.010 55.852 54.840 0.003 0.000 0.769 100 L CB -0.307 41.770 42.059 0.031 0.000 0.908 100 L HN 0.377 nan 8.230 nan 0.000 0.438 101 E N -0.223 119.862 120.200 -0.192 0.000 2.427 101 E HA -0.057 4.292 4.350 -0.000 0.000 0.196 101 E C 2.020 178.478 176.600 -0.235 0.000 1.028 101 E CA 0.599 56.861 56.400 -0.231 0.000 0.864 101 E CB 0.151 29.638 29.700 -0.354 0.000 0.813 101 E HN 0.526 nan 8.360 nan 0.000 0.514 102 L N 0.559 121.639 121.223 -0.238 0.000 2.558 102 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 102 L C 0.501 177.336 176.870 -0.058 0.000 1.128 102 L CA -0.105 54.639 54.840 -0.159 0.000 0.868 102 L CB 0.391 42.359 42.059 -0.151 0.000 1.006 102 L HN -0.189 nan 8.230 nan 0.000 0.454 103 V N 0.876 120.775 119.914 -0.025 0.000 2.446 103 V HA -0.046 4.074 4.120 -0.000 0.000 0.276 103 V C 1.615 177.718 176.094 0.016 0.000 1.030 103 V CA 0.656 62.972 62.300 0.025 0.000 1.033 103 V CB 0.902 32.746 31.823 0.034 0.000 0.993 103 V HN 0.436 nan 8.190 nan 0.000 0.477 104 T N 1.873 116.449 114.554 0.035 0.000 2.852 104 T HA 0.075 4.424 4.350 -0.000 0.000 0.256 104 T C 0.565 175.292 174.700 0.046 0.000 1.038 104 T CA 0.268 62.386 62.100 0.030 0.000 1.141 104 T CB 0.128 69.012 68.868 0.027 0.000 0.869 104 T HN 0.623 nan 8.240 nan 0.000 0.439 105 E N 1.440 121.701 120.200 0.102 0.000 2.242 105 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 105 E C -0.709 175.907 176.600 0.026 0.000 1.002 105 E CA -0.618 55.821 56.400 0.064 0.000 0.841 105 E CB 2.037 31.781 29.700 0.073 0.000 1.109 105 E HN 0.324 nan 8.360 nan 0.000 0.394 106 K N -0.206 120.161 120.400 -0.055 0.000 2.154 106 K HA 0.291 4.611 4.320 -0.000 0.000 0.264 106 K C 0.538 177.027 176.600 -0.186 0.000 1.008 106 K CA 0.615 56.849 56.287 -0.089 0.000 0.937 106 K CB 0.554 33.013 32.500 -0.069 0.000 1.002 106 K HN 0.710 nan 8.250 nan 0.000 0.469 107 G N 2.309 111.003 108.800 -0.176 0.000 2.149 107 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 107 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 107 G C -0.453 174.269 174.900 -0.298 0.000 1.018 107 G CA -0.286 44.692 45.100 -0.203 0.000 0.728 107 G HN 0.696 nan 8.290 nan 0.000 0.508 108 H N 0.266 119.181 119.070 -0.258 0.000 2.646 108 H HA 0.374 4.930 4.556 -0.000 0.000 0.325 108 H C 1.718 176.806 175.328 -0.401 0.000 1.075 108 H CA 0.781 56.591 56.048 -0.396 0.000 1.421 108 H CB 1.678 30.929 29.762 -0.851 0.000 1.461 108 H HN 0.291 nan 8.280 nan 0.000 0.525 109 T N 2.601 117.099 114.554 -0.092 0.000 2.857 109 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 109 T C 2.014 176.651 174.700 -0.104 0.000 1.048 109 T CA 1.289 63.337 62.100 -0.087 0.000 1.139 109 T CB -0.328 68.518 68.868 -0.036 0.000 0.874 109 T HN 0.528 nan 8.240 nan 0.000 0.455 110 F N 2.161 122.141 119.950 0.051 0.000 2.192 110 F HA 0.178 4.705 4.527 -0.000 0.000 0.301 110 F C 2.440 178.235 175.800 -0.008 0.000 1.079 110 F CA 0.489 58.494 58.000 0.008 0.000 1.303 110 F CB -1.400 37.571 39.000 -0.048 0.000 1.024 110 F HN 0.259 nan 8.300 nan 0.000 0.494 111 A N 0.435 122.948 122.820 -0.511 0.000 1.898 111 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 111 A C 2.373 179.893 177.584 -0.106 0.000 1.181 111 A CA 1.591 53.472 52.037 -0.260 0.000 0.620 111 A CB -1.044 17.739 19.000 -0.362 0.000 0.819 111 A HN 0.603 nan 8.150 nan 0.000 0.442 112 E N -0.147 119.972 120.200 -0.135 0.000 2.077 112 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 112 E C 1.896 178.438 176.600 -0.097 0.000 0.989 112 E CA 1.423 57.767 56.400 -0.093 0.000 0.800 112 E CB -0.110 29.528 29.700 -0.103 0.000 0.746 112 E HN 0.758 nan 8.360 nan 0.000 0.452 113 E N 0.312 120.394 120.200 -0.198 0.000 2.051 113 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 113 E C 2.278 178.845 176.600 -0.054 0.000 0.991 113 E CA 1.102 57.286 56.400 -0.361 0.000 0.799 113 E CB -0.050 29.239 29.700 -0.684 0.000 0.748 113 E HN 0.296 nan 8.360 nan 0.000 0.449 114 L N 0.792 122.050 121.223 0.058 0.000 2.083 114 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 114 L C 2.793 179.724 176.870 0.103 0.000 1.083 114 L CA 1.232 56.146 54.840 0.124 0.000 0.752 114 L CB -0.359 41.811 42.059 0.184 0.000 0.899 114 L HN 0.217 nan 8.230 nan 0.000 0.433 115 Q N 0.618 120.460 119.800 0.070 0.000 2.079 115 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 115 Q C 2.146 178.200 176.000 0.089 0.000 0.974 115 Q CA 1.528 57.372 55.803 0.068 0.000 0.840 115 Q CB 0.125 28.887 28.738 0.039 0.000 0.898 115 Q HN 0.405 nan 8.270 nan 0.000 0.430 116 K N 0.166 120.628 120.400 0.103 0.000 2.097 116 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 116 K C 2.014 178.724 176.600 0.183 0.000 1.049 116 K CA 1.441 57.821 56.287 0.155 0.000 0.933 116 K CB -0.116 32.530 32.500 0.243 0.000 0.717 116 K HN 0.257 nan 8.250 nan 0.000 0.442 117 I N 1.499 122.195 120.570 0.210 0.000 2.226 117 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 117 I C 2.382 178.614 176.117 0.193 0.000 1.100 117 I CA 1.385 62.834 61.300 0.247 0.000 1.374 117 I CB -0.197 37.926 38.000 0.204 0.000 1.057 117 I HN 0.225 nan 8.210 nan 0.000 0.413 118 Q N -0.418 119.469 119.800 0.145 0.000 2.135 118 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 118 Q C 2.506 178.565 176.000 0.098 0.000 0.981 118 Q CA 1.821 57.695 55.803 0.119 0.000 0.856 118 Q CB -0.305 28.494 28.738 0.102 0.000 0.902 118 Q HN 0.600 nan 8.270 nan 0.000 0.425 119 C N -0.199 119.156 119.300 0.091 0.000 2.453 119 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 119 C C 2.779 177.796 174.990 0.046 0.000 1.262 119 C CA 1.081 60.139 59.018 0.067 0.000 1.718 119 C CB -0.959 26.817 27.740 0.060 0.000 2.031 119 C HN 0.560 nan 8.230 nan 0.000 0.480 120 T N 1.735 116.309 114.554 0.034 0.000 2.759 120 T HA -0.122 4.227 4.350 -0.000 0.000 0.269 120 T C 1.658 176.325 174.700 -0.055 0.000 1.042 120 T CA 1.189 63.249 62.100 -0.066 0.000 1.140 120 T CB -0.320 68.418 68.868 -0.217 0.000 0.864 120 T HN 0.474 nan 8.240 nan 0.000 0.455 121 L N 0.692 121.938 121.223 0.038 0.000 2.131 121 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 121 L C 2.852 179.750 176.870 0.045 0.000 1.092 121 L CA 1.284 56.162 54.840 0.062 0.000 0.759 121 L CB -0.518 41.612 42.059 0.118 0.000 0.903 121 L HN 0.307 nan 8.230 nan 0.000 0.435 122 Q N 0.321 120.156 119.800 0.059 0.000 2.050 122 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 122 Q C 1.739 177.786 176.000 0.078 0.000 0.980 122 Q CA 2.009 57.856 55.803 0.073 0.000 0.840 122 Q CB 0.070 28.857 28.738 0.081 0.000 0.898 122 Q HN 0.402 nan 8.270 nan 0.000 0.424 123 D N -0.373 120.071 120.400 0.074 0.000 2.149 123 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 123 D C 1.955 178.335 176.300 0.134 0.000 0.990 123 D CA 1.332 55.403 54.000 0.118 0.000 0.839 123 D CB -0.217 40.648 40.800 0.109 0.000 0.948 123 D HN 0.187 nan 8.370 nan 0.000 0.460 124 V N 1.215 121.148 119.914 0.032 0.000 2.295 124 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 124 V C 2.628 178.663 176.094 -0.099 0.000 1.049 124 V CA 2.067 64.281 62.300 -0.143 0.000 1.024 124 V CB -1.130 30.578 31.823 -0.193 0.000 0.648 124 V HN 0.246 nan 8.190 nan 0.000 0.447 125 G N -0.354 108.419 108.800 -0.046 0.000 2.513 125 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 125 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 125 G C 1.847 176.659 174.900 -0.146 0.000 1.160 125 G CA 1.455 46.515 45.100 -0.067 0.000 0.767 125 G HN 0.527 nan 8.290 nan 0.000 0.571 126 S N 0.954 116.636 115.700 -0.031 0.000 2.368 126 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 126 S C 2.799 177.356 174.600 -0.072 0.000 1.029 126 S CA 1.175 59.374 58.200 -0.002 0.000 0.988 126 S CB -0.399 62.987 63.200 0.310 0.000 0.838 126 S HN 0.627 nan 8.310 nan 0.000 0.462 127 A N 1.621 124.439 122.820 -0.003 0.000 1.902 127 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 127 A C 2.099 179.625 177.584 -0.097 0.000 1.181 127 A CA 1.213 53.254 52.037 0.006 0.000 0.623 127 A CB -0.781 18.248 19.000 0.048 0.000 0.818 127 A HN 0.456 nan 8.150 nan 0.000 0.443 128 L N -0.859 120.267 121.223 -0.162 0.000 2.131 128 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 128 L C 2.791 179.499 176.870 -0.270 0.000 1.092 128 L CA 0.915 55.639 54.840 -0.193 0.000 0.759 128 L CB -0.432 41.520 42.059 -0.180 0.000 0.903 128 L HN 0.417 nan 8.230 nan 0.000 0.435 129 A N -1.113 121.461 122.820 -0.410 0.000 2.239 129 A HA -0.005 4.315 4.320 -0.000 0.000 0.209 129 A C 0.970 178.342 177.584 -0.352 0.000 1.171 129 A CA 0.799 52.482 52.037 -0.590 0.000 0.768 129 A CB -0.454 17.727 19.000 -1.366 0.000 0.790 129 A HN 0.319 nan 8.150 nan 0.000 0.478 130 T N 2.575 117.015 114.554 -0.190 0.000 3.427 130 T HA 0.319 4.669 4.350 -0.000 0.000 0.306 130 T C -2.960 171.696 174.700 -0.072 0.000 1.733 130 T CA -1.196 60.876 62.100 -0.047 0.000 1.599 130 T CB 0.835 69.742 68.868 0.064 0.000 0.964 130 T HN 0.209 nan 8.240 nan 0.000 0.701 131 P HA 0.161 nan 4.420 nan 0.000 0.268 131 P C 0.610 177.855 177.300 -0.091 0.000 1.204 131 P CA -0.322 62.717 63.100 -0.103 0.000 0.768 131 P CB 0.959 32.586 31.700 -0.122 0.000 0.842 132 C N 1.927 121.182 119.300 -0.075 0.000 2.446 132 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 132 C C 3.021 177.951 174.990 -0.100 0.000 1.275 132 C CA 1.752 60.723 59.018 -0.078 0.000 1.727 132 C CB -1.662 26.056 27.740 -0.037 0.000 2.010 132 C HN 0.709 nan 8.230 nan 0.000 0.486 133 S N 2.081 117.734 115.700 -0.078 0.000 2.368 133 S HA -0.144 4.325 4.470 -0.000 0.000 0.225 133 S C 1.556 176.100 174.600 -0.095 0.000 1.030 133 S CA 1.700 59.858 58.200 -0.071 0.000 0.999 133 S CB -0.924 62.245 63.200 -0.051 0.000 0.844 133 S HN 0.725 nan 8.310 nan 0.000 0.459 134 S N 1.505 117.146 115.700 -0.099 0.000 2.881 134 S HA 0.650 5.120 4.470 -0.000 0.000 0.228 134 S C 0.367 174.867 174.600 -0.166 0.000 0.965 134 S CA -0.113 58.026 58.200 -0.103 0.000 0.998 134 S CB -0.706 62.449 63.200 -0.075 0.000 0.795 134 S HN 0.876 nan 8.310 nan 0.000 0.518 143 T N 1.433 116.108 114.554 0.201 0.000 2.576 143 T HA 0.269 4.619 4.350 -0.000 0.000 0.251 143 T C 0.323 175.090 174.700 0.112 0.000 1.050 143 T CA 0.620 62.798 62.100 0.130 0.000 1.286 143 T CB -0.883 68.037 68.868 0.087 0.000 1.028 143 T HN 0.581 nan 8.240 nan 0.000 0.509 144 T N 1.014 115.633 114.554 0.109 0.000 2.856 144 T HA 0.604 4.953 4.350 -0.000 0.000 0.283 144 T C -0.791 173.990 174.700 0.134 0.000 1.008 144 T CA -0.963 61.201 62.100 0.106 0.000 0.997 144 T CB 1.371 70.278 68.868 0.065 0.000 0.992 144 T HN 0.394 nan 8.240 nan 0.000 0.454 145 F N 2.374 122.320 119.950 -0.006 0.000 2.361 145 F HA 0.503 5.030 4.527 -0.000 0.000 0.364 145 F C 0.447 176.234 175.800 -0.021 0.000 1.117 145 F CA -1.042 56.944 58.000 -0.024 0.000 1.071 145 F CB 0.939 39.920 39.000 -0.031 0.000 1.188 145 F HN 0.514 nan 8.300 nan 0.000 0.464 146 K N 3.631 123.785 120.400 -0.410 0.000 2.355 146 K HA 0.319 4.639 4.320 -0.000 0.000 0.270 146 K C 0.933 177.384 176.600 -0.248 0.000 1.003 146 K CA 0.397 56.520 56.287 -0.272 0.000 0.957 146 K CB 1.024 33.361 32.500 -0.271 0.000 0.939 146 K HN 0.778 nan 8.250 nan 0.000 0.482 147 A N 2.660 125.425 122.820 -0.092 0.000 2.119 147 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 147 A C 2.039 179.598 177.584 -0.041 0.000 1.153 147 A CA 1.619 53.645 52.037 -0.018 0.000 0.692 147 A CB -0.816 18.184 19.000 0.000 0.000 0.799 147 A HN 0.974 nan 8.150 nan 0.000 0.458 148 G N 1.081 109.816 108.800 -0.109 0.000 2.529 148 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.219 148 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.219 148 G C -0.223 174.621 174.900 -0.094 0.000 1.177 148 G CA 1.429 46.464 45.100 -0.109 0.000 0.773 148 G HN 0.551 nan 8.290 nan 0.000 0.573 149 P HA 0.072 nan 4.420 nan 0.000 0.223 149 P C 1.845 179.261 177.300 0.192 0.000 1.151 149 P CA 0.467 63.575 63.100 0.013 0.000 0.787 149 P CB -0.007 31.659 31.700 -0.058 0.000 0.788 150 I N -0.895 119.826 120.570 0.251 0.000 2.113 150 I HA -0.232 3.938 4.170 -0.000 0.000 0.238 150 I C 2.305 178.417 176.117 -0.007 0.000 1.070 150 I CA 1.433 62.843 61.300 0.185 0.000 1.332 150 I CB -0.939 37.171 38.000 0.184 0.000 1.044 150 I HN -0.142 nan 8.210 nan 0.000 0.402 151 L N 0.477 121.677 121.223 -0.038 0.000 2.079 151 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 151 L C 2.625 179.383 176.870 -0.188 0.000 1.081 151 L CA 1.564 56.352 54.840 -0.087 0.000 0.752 151 L CB -0.639 41.377 42.059 -0.072 0.000 0.896 151 L HN 0.332 nan 8.230 nan 0.000 0.433 152 E N 0.627 120.659 120.200 -0.280 0.000 2.077 152 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 152 E C 2.381 178.473 176.600 -0.846 0.000 0.989 152 E CA 0.941 56.990 56.400 -0.586 0.000 0.800 152 E CB -0.051 29.265 29.700 -0.640 0.000 0.746 152 E HN 0.426 nan 8.360 nan 0.000 0.452 153 L N 0.653 121.569 121.223 -0.511 0.000 2.079 153 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 153 L C 2.366 179.183 176.870 -0.087 0.000 1.081 153 L CA 1.519 56.192 54.840 -0.279 0.000 0.752 153 L CB -0.326 41.628 42.059 -0.175 0.000 0.896 153 L HN 0.261 nan 8.230 nan 0.000 0.433 154 E N -0.678 119.454 120.200 -0.113 0.000 2.106 154 E HA -0.278 4.071 4.350 -0.000 0.000 0.192 154 E C 2.102 178.685 176.600 -0.029 0.000 0.984 154 E CA 0.936 57.314 56.400 -0.036 0.000 0.806 154 E CB -0.021 29.655 29.700 -0.039 0.000 0.750 154 E HN 0.464 nan 8.360 nan 0.000 0.458 155 Q N 0.164 119.897 119.800 -0.112 0.000 2.020 155 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 155 Q C 1.743 177.779 176.000 0.060 0.000 0.982 155 Q CA 1.469 57.230 55.803 -0.070 0.000 0.838 155 Q CB -0.041 28.613 28.738 -0.140 0.000 0.899 155 Q HN 0.340 nan 8.270 nan 0.000 0.423 156 W N 0.812 122.119 121.300 0.012 0.000 2.338 156 W HA -0.135 4.525 4.660 -0.000 0.000 0.304 156 W C 2.111 178.597 176.519 -0.055 0.000 1.212 156 W CA 0.440 57.778 57.345 -0.013 0.000 1.264 156 W CB -0.951 28.661 29.460 0.253 0.000 1.142 156 W HN 0.244 nan 8.180 nan 0.000 0.512 157 I N 0.314 121.081 120.570 0.328 0.000 2.151 157 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 157 I C 2.129 178.294 176.117 0.080 0.000 1.080 157 I CA 1.745 63.172 61.300 0.212 0.000 1.339 157 I CB -0.597 37.513 38.000 0.182 0.000 1.039 157 I HN -0.154 nan 8.210 nan 0.000 0.409 158 D N 0.720 121.144 120.400 0.040 0.000 2.117 158 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 158 D C 2.039 178.313 176.300 -0.044 0.000 0.987 158 D CA 1.139 55.144 54.000 0.007 0.000 0.829 158 D CB -0.244 40.558 40.800 0.004 0.000 0.961 158 D HN 0.293 nan 8.370 nan 0.000 0.460 159 K N -0.077 120.246 120.400 -0.128 0.000 2.015 159 K HA -0.236 4.084 4.320 -0.000 0.000 0.216 159 K C 2.131 178.554 176.600 -0.294 0.000 1.052 159 K CA 1.472 57.601 56.287 -0.264 0.000 0.937 159 K CB -0.261 31.965 32.500 -0.457 0.000 0.719 159 K HN 0.117 nan 8.250 nan 0.000 0.446 160 Y N 0.862 121.084 120.300 -0.131 0.000 2.200 160 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 160 Y C 2.720 178.586 175.900 -0.056 0.000 1.137 160 Y CA 1.386 59.352 58.100 -0.222 0.000 1.163 160 Y CB -1.038 37.192 38.460 -0.384 0.000 0.988 160 Y HN 0.120 nan 8.280 nan 0.000 0.518 161 T N -0.284 114.331 114.554 0.102 0.000 2.737 161 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 161 T C 2.038 176.780 174.700 0.070 0.000 1.040 161 T CA 1.919 64.069 62.100 0.083 0.000 1.142 161 T CB -0.473 68.437 68.868 0.069 0.000 0.861 161 T HN 0.555 nan 8.240 nan 0.000 0.456 162 S N 0.465 116.197 115.700 0.054 0.000 2.527 162 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 162 S C 1.652 176.290 174.600 0.064 0.000 0.985 162 S CA 0.200 58.428 58.200 0.047 0.000 0.921 162 S CB -0.185 63.032 63.200 0.027 0.000 0.772 162 S HN 0.548 nan 8.310 nan 0.000 0.529 163 Q N 0.321 120.181 119.800 0.098 0.000 2.319 163 Q HA 0.394 4.734 4.340 -0.000 0.000 0.202 163 Q C -0.225 175.842 176.000 0.112 0.000 0.896 163 Q CA -0.021 55.858 55.803 0.127 0.000 0.942 163 Q CB 0.215 29.089 28.738 0.226 0.000 1.083 163 Q HN 0.527 nan 8.270 nan 0.000 0.510 164 L N 1.654 122.933 121.223 0.093 0.000 2.343 164 L HA 0.388 4.728 4.340 -0.000 0.000 0.275 164 L C -2.102 174.792 176.870 0.040 0.000 1.056 164 L CA -2.306 52.571 54.840 0.062 0.000 0.804 164 L CB 0.589 42.680 42.059 0.053 0.000 1.203 164 L HN -0.120 nan 8.230 nan 0.000 0.440 165 P HA 0.122 nan 4.420 nan 0.000 0.267 165 P C -2.450 174.867 177.300 0.029 0.000 1.200 165 P CA -0.792 62.321 63.100 0.021 0.000 0.772 165 P CB -0.271 31.435 31.700 0.010 0.000 0.855 166 P HA 0.032 nan 4.420 nan 0.000 0.264 166 P C -0.891 176.432 177.300 0.039 0.000 1.183 166 P CA 0.246 63.368 63.100 0.037 0.000 0.763 166 P CB 0.215 31.934 31.700 0.033 0.000 0.807 167 L N 3.636 124.890 121.223 0.051 0.000 2.343 167 L HA 0.449 4.788 4.340 -0.000 0.000 0.278 167 L C 0.773 177.683 176.870 0.067 0.000 0.996 167 L CA 0.359 55.235 54.840 0.059 0.000 0.831 167 L CB 1.260 43.365 42.059 0.076 0.000 1.232 167 L HN 0.480 nan 8.230 nan 0.000 0.413 168 T N 1.103 115.697 114.554 0.067 0.000 2.959 168 T HA 0.527 4.877 4.350 -0.000 0.000 0.254 168 T C 0.768 175.530 174.700 0.103 0.000 1.003 168 T CA 0.382 62.527 62.100 0.076 0.000 0.950 168 T CB 0.134 69.039 68.868 0.062 0.000 1.090 168 T HN 0.643 nan 8.240 nan 0.000 0.503 169 A N 1.354 124.239 122.820 0.107 0.000 2.327 169 A HA 0.606 4.925 4.320 -0.000 0.000 0.255 169 A C -0.589 177.114 177.584 0.199 0.000 1.099 169 A CA -0.545 51.582 52.037 0.150 0.000 0.801 169 A CB -0.085 18.987 19.000 0.120 0.000 1.062 169 A HN 0.475 nan 8.150 nan 0.000 0.496 170 F N 0.694 120.708 119.950 0.107 0.000 2.405 170 F HA 0.513 5.039 4.527 -0.000 0.000 0.355 170 F C -0.086 175.789 175.800 0.124 0.000 1.121 170 F CA -0.477 57.582 58.000 0.098 0.000 1.112 170 F CB 0.658 39.680 39.000 0.037 0.000 1.126 170 F HN 0.360 nan 8.300 nan 0.000 0.481 171 I N 7.403 127.809 120.570 -0.273 0.000 2.337 171 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 171 I C -0.347 175.653 176.117 -0.194 0.000 1.046 171 I CA -0.338 60.878 61.300 -0.140 0.000 1.324 171 I CB 0.668 38.620 38.000 -0.080 0.000 1.409 171 I HN 0.411 nan 8.210 nan 0.000 0.494 172 L N 8.696 129.911 121.223 -0.013 0.000 2.426 172 L HA 0.246 4.585 4.340 -0.000 0.000 0.271 172 L C -2.076 174.667 176.870 -0.212 0.000 1.169 172 L CA -1.816 53.022 54.840 -0.004 0.000 0.836 172 L CB -0.149 41.953 42.059 0.071 0.000 1.112 172 L HN 0.298 nan 8.230 nan 0.000 0.465 173 P HA -0.010 nan 4.420 nan 0.000 0.257 173 P C -0.617 176.566 177.300 -0.195 0.000 1.189 173 P CA 0.461 63.302 63.100 -0.431 0.000 0.780 173 P CB 0.418 32.051 31.700 -0.112 0.000 0.772 174 S N 1.795 117.386 115.700 -0.182 0.000 2.671 174 S HA 0.701 5.171 4.470 -0.000 0.000 0.270 174 S C 0.343 174.951 174.600 0.013 0.000 1.166 174 S CA -0.165 58.010 58.200 -0.043 0.000 0.868 174 S CB 0.935 64.104 63.200 -0.052 0.000 1.190 174 S HN 0.670 nan 8.310 nan 0.000 0.494 175 G N -0.705 108.092 108.800 -0.006 0.000 2.141 175 G HA2 0.473 4.433 3.960 -0.000 0.000 0.164 175 G HA3 0.473 4.433 3.960 -0.000 0.000 0.164 175 G C 1.264 176.143 174.900 -0.035 0.000 1.009 175 G CA 0.519 45.605 45.100 -0.024 0.000 0.677 175 G HN 2.725 nan 8.290 nan 0.000 0.508 176 G N -1.044 107.744 108.800 -0.019 0.000 2.603 176 G HA2 0.099 4.058 3.960 -0.000 0.000 0.686 176 G HA3 0.099 4.058 3.960 -0.000 0.000 0.686 176 G C 0.512 175.407 174.900 -0.008 0.000 1.286 176 G CA 0.412 45.498 45.100 -0.024 0.000 0.871 176 G HN 0.664 nan 8.290 nan 0.000 0.568 177 K N -0.443 119.952 120.400 -0.008 0.000 1.991 177 K HA -0.076 4.244 4.320 -0.000 0.000 0.212 177 K C 2.640 179.244 176.600 0.007 0.000 1.049 177 K CA 1.954 58.247 56.287 0.010 0.000 0.932 177 K CB -0.225 32.277 32.500 0.003 0.000 0.717 177 K HN 0.496 nan 8.250 nan 0.000 0.441 178 I N 0.717 121.267 120.570 -0.034 0.000 2.069 178 I HA -0.318 3.852 4.170 -0.000 0.000 0.237 178 I C 2.594 178.666 176.117 -0.075 0.000 1.053 178 I CA 1.488 62.752 61.300 -0.061 0.000 1.311 178 I CB -1.369 36.554 38.000 -0.129 0.000 1.030 178 I HN 0.234 nan 8.210 nan 0.000 0.398 179 S N 0.357 115.994 115.700 -0.105 0.000 2.374 179 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 179 S C 2.291 176.916 174.600 0.041 0.000 1.037 179 S CA 2.200 60.333 58.200 -0.111 0.000 1.024 179 S CB -0.182 62.966 63.200 -0.085 0.000 0.861 179 S HN 0.428 nan 8.310 nan 0.000 0.456 180 S N 0.751 116.508 115.700 0.095 0.000 2.355 180 S HA 0.086 4.555 4.470 -0.000 0.000 0.222 180 S C 2.222 176.935 174.600 0.188 0.000 1.031 180 S CA 1.014 59.316 58.200 0.169 0.000 0.993 180 S CB -0.641 62.619 63.200 0.100 0.000 0.859 180 S HN 0.719 nan 8.310 nan 0.000 0.453 181 A N 1.212 124.120 122.820 0.146 0.000 1.933 181 A HA -0.017 4.302 4.320 -0.000 0.000 0.218 181 A C 2.037 179.750 177.584 0.215 0.000 1.175 181 A CA 1.147 53.313 52.037 0.216 0.000 0.628 181 A CB -0.632 18.483 19.000 0.193 0.000 0.814 181 A HN 0.485 nan 8.150 nan 0.000 0.444 182 L N -1.954 119.314 121.223 0.074 0.000 2.156 182 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 182 L C 2.440 179.289 176.870 -0.035 0.000 1.095 182 L CA 1.212 56.041 54.840 -0.017 0.000 0.770 182 L CB -0.644 41.310 42.059 -0.175 0.000 0.914 182 L HN 0.484 nan 8.230 nan 0.000 0.439 183 H N -1.271 117.852 119.070 0.089 0.000 2.387 183 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 183 H C 1.899 177.326 175.328 0.164 0.000 1.090 183 H CA 2.021 58.141 56.048 0.120 0.000 1.332 183 H CB -0.032 29.796 29.762 0.109 0.000 1.386 183 H HN 0.173 nan 8.280 nan 0.000 0.516 184 F N 0.813 120.866 119.950 0.171 0.000 2.075 184 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 184 F C 2.221 178.080 175.800 0.099 0.000 1.113 184 F CA 1.184 59.256 58.000 0.120 0.000 1.218 184 F CB -0.924 38.136 39.000 0.101 0.000 0.984 184 F HN 0.179 nan 8.300 nan 0.000 0.472 185 C N 0.851 120.173 119.300 0.037 0.000 2.391 185 C HA -0.264 4.195 4.460 -0.000 0.000 0.276 185 C C 2.875 177.826 174.990 -0.065 0.000 1.217 185 C CA 1.667 60.659 59.018 -0.044 0.000 1.766 185 C CB -1.543 26.240 27.740 0.072 0.000 2.046 185 C HN 0.577 nan 8.230 nan 0.000 0.475 186 R N 1.254 121.755 120.500 0.002 0.000 2.091 186 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 186 R C 2.209 178.497 176.300 -0.020 0.000 1.136 186 R CA 1.913 58.027 56.100 0.024 0.000 0.959 186 R CB -0.470 29.887 30.300 0.096 0.000 0.856 186 R HN 0.454 nan 8.270 nan 0.000 0.437 187 A N 0.294 123.086 122.820 -0.047 0.000 1.902 187 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 187 A C 2.282 179.778 177.584 -0.147 0.000 1.181 187 A CA 1.716 53.707 52.037 -0.076 0.000 0.623 187 A CB -0.559 18.408 19.000 -0.055 0.000 0.818 187 A HN 0.244 nan 8.150 nan 0.000 0.443 188 V N -1.264 118.485 119.914 -0.274 0.000 2.515 188 V HA -0.258 3.861 4.120 -0.000 0.000 0.250 188 V C 2.607 178.632 176.094 -0.116 0.000 1.058 188 V CA 1.726 63.882 62.300 -0.242 0.000 1.064 188 V CB -0.992 30.625 31.823 -0.343 0.000 0.675 188 V HN 0.806 nan 8.190 nan 0.000 0.461 189 C N 0.347 119.596 119.300 -0.085 0.000 2.476 189 C HA -0.099 4.361 4.460 -0.000 0.000 0.278 189 C C 3.001 177.970 174.990 -0.036 0.000 1.274 189 C CA 0.966 59.962 59.018 -0.038 0.000 1.713 189 C CB -0.909 26.820 27.740 -0.017 0.000 2.039 189 C HN 0.521 nan 8.230 nan 0.000 0.484 190 R N 0.016 120.493 120.500 -0.039 0.000 2.105 190 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 190 R C 2.558 178.838 176.300 -0.033 0.000 1.135 190 R CA 1.752 57.832 56.100 -0.032 0.000 0.967 190 R CB -0.398 29.886 30.300 -0.026 0.000 0.861 190 R HN 0.569 nan 8.270 nan 0.000 0.442 191 R N 0.216 120.691 120.500 -0.042 0.000 2.073 191 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 191 R C 2.185 178.467 176.300 -0.030 0.000 1.134 191 R CA 1.565 57.644 56.100 -0.036 0.000 0.952 191 R CB -0.255 30.018 30.300 -0.045 0.000 0.850 191 R HN 0.242 nan 8.270 nan 0.000 0.433 192 A N 0.876 123.677 122.820 -0.031 0.000 1.908 192 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 192 A C 1.926 179.495 177.584 -0.025 0.000 1.181 192 A CA 1.743 53.766 52.037 -0.023 0.000 0.627 192 A CB -0.570 18.423 19.000 -0.012 0.000 0.818 192 A HN 0.501 nan 8.150 nan 0.000 0.445 193 E N -0.602 119.583 120.200 -0.025 0.000 2.065 193 E HA -0.249 4.101 4.350 -0.000 0.000 0.201 193 E C 2.311 178.894 176.600 -0.028 0.000 1.016 193 E CA 1.537 57.921 56.400 -0.027 0.000 0.818 193 E CB -0.199 29.485 29.700 -0.028 0.000 0.749 193 E HN 0.536 nan 8.360 nan 0.000 0.453 194 R N 0.077 120.562 120.500 -0.026 0.000 2.152 194 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 194 R C 2.168 178.453 176.300 -0.025 0.000 1.117 194 R CA 0.732 56.818 56.100 -0.024 0.000 0.981 194 R CB -0.032 30.256 30.300 -0.020 0.000 0.870 194 R HN 0.030 nan 8.270 nan 0.000 0.451 195 R N -0.032 120.452 120.500 -0.027 0.000 2.200 195 R HA 0.033 4.373 4.340 -0.000 0.000 0.208 195 R C 2.063 178.339 176.300 -0.040 0.000 1.033 195 R CA 0.578 56.660 56.100 -0.029 0.000 1.000 195 R CB -0.334 29.951 30.300 -0.025 0.000 0.906 195 R HN 0.104 nan 8.270 nan 0.000 0.462 196 V N 0.378 120.266 119.914 -0.044 0.000 2.649 196 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 196 V C 2.438 178.502 176.094 -0.050 0.000 1.054 196 V CA 0.758 63.025 62.300 -0.056 0.000 1.073 196 V CB -0.194 31.592 31.823 -0.063 0.000 0.699 196 V HN -0.061 nan 8.190 nan 0.000 0.463 197 V N 0.916 120.807 119.914 -0.039 0.000 2.231 197 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 197 V C 0.207 176.281 176.094 -0.032 0.000 1.058 197 V CA 2.992 65.273 62.300 -0.032 0.000 1.022 197 V CB -1.788 30.019 31.823 -0.026 0.000 0.640 197 V HN 0.514 nan 8.190 nan 0.000 0.445 198 P HA -0.129 nan 4.420 nan 0.000 0.215 198 P C 1.821 179.098 177.300 -0.039 0.000 1.153 198 P CA 1.171 64.252 63.100 -0.032 0.000 0.853 198 P CB -0.101 31.580 31.700 -0.031 0.000 0.788 199 L N -0.845 120.348 121.223 -0.049 0.000 2.012 199 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 199 L C 2.495 179.335 176.870 -0.050 0.000 1.073 199 L CA 1.724 56.529 54.840 -0.059 0.000 0.748 199 L CB -1.718 40.295 42.059 -0.077 0.000 0.891 199 L HN -0.126 nan 8.230 nan 0.000 0.431 200 V N -1.034 118.853 119.914 -0.045 0.000 2.343 200 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 200 V C 2.519 178.598 176.094 -0.025 0.000 1.051 200 V CA 1.457 63.737 62.300 -0.034 0.000 1.036 200 V CB -0.506 31.298 31.823 -0.031 0.000 0.654 200 V HN 0.507 nan 8.190 nan 0.000 0.451 201 Q N -0.167 119.618 119.800 -0.025 0.000 2.119 201 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 201 Q C 2.043 178.032 176.000 -0.020 0.000 0.972 201 Q CA 1.741 57.532 55.803 -0.019 0.000 0.847 201 Q CB -0.174 28.553 28.738 -0.019 0.000 0.903 201 Q HN 0.790 nan 8.270 nan 0.000 0.433 202 M N -2.524 117.061 119.600 -0.025 0.000 2.568 202 M HA 0.330 4.810 4.480 -0.000 0.000 0.226 202 M C 0.791 177.076 176.300 -0.025 0.000 1.148 202 M CA 0.875 56.160 55.300 -0.024 0.000 1.007 202 M CB 0.166 32.749 32.600 -0.028 0.000 1.651 202 M HN 0.150 nan 8.290 nan 0.000 0.488 203 G N 0.993 109.779 108.800 -0.024 0.000 2.168 203 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 203 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 203 G C 0.615 175.498 174.900 -0.028 0.000 0.997 203 G CA 0.616 45.703 45.100 -0.020 0.000 0.708 203 G HN 0.617 nan 8.290 nan 0.000 0.520 204 E N -0.305 119.871 120.200 -0.040 0.000 2.285 204 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 204 E C 0.836 177.404 176.600 -0.053 0.000 0.997 204 E CA 1.337 57.705 56.400 -0.054 0.000 0.845 204 E CB 0.191 29.848 29.700 -0.072 0.000 0.782 204 E HN 0.532 nan 8.360 nan 0.000 0.491 205 T N 1.085 115.611 114.554 -0.046 0.000 2.916 205 T HA 0.084 4.434 4.350 -0.000 0.000 0.298 205 T C -0.617 174.069 174.700 -0.025 0.000 1.031 205 T CA -0.863 61.209 62.100 -0.046 0.000 0.993 205 T CB 2.505 71.327 68.868 -0.077 0.000 1.045 205 T HN -0.117 nan 8.240 nan 0.000 0.454 206 D N 1.809 122.209 120.400 -0.001 0.000 2.583 206 D HA 0.023 4.662 4.640 -0.000 0.000 0.232 206 D C 1.384 177.688 176.300 0.008 0.000 1.128 206 D CA 0.146 54.164 54.000 0.029 0.000 0.859 206 D CB 1.022 41.876 40.800 0.090 0.000 1.169 206 D HN 0.658 nan 8.370 nan 0.000 0.481 207 A N 5.011 127.842 122.820 0.018 0.000 1.986 207 A HA -0.278 4.041 4.320 -0.000 0.000 0.220 207 A C 1.876 179.479 177.584 0.031 0.000 1.171 207 A CA 1.376 53.421 52.037 0.014 0.000 0.640 207 A CB -0.324 18.688 19.000 0.019 0.000 0.811 207 A HN 0.668 nan 8.150 nan 0.000 0.451 208 N N -0.129 118.619 118.700 0.080 0.000 2.272 208 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 208 N C 1.484 177.042 175.510 0.080 0.000 1.014 208 N CA 1.370 54.515 53.050 0.159 0.000 0.870 208 N CB -0.428 38.247 38.487 0.314 0.000 0.975 208 N HN 0.318 nan 8.380 nan 0.000 0.433 209 V N 0.689 120.522 119.914 -0.135 0.000 2.379 209 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 209 V C 2.281 178.281 176.094 -0.157 0.000 1.044 209 V CA 1.610 63.648 62.300 -0.436 0.000 1.036 209 V CB -0.836 30.713 31.823 -0.456 0.000 0.664 209 V HN 0.282 nan 8.190 nan 0.000 0.453 210 A N -0.418 122.355 122.820 -0.078 0.000 1.877 210 A HA -0.228 4.091 4.320 -0.000 0.000 0.216 210 A C 2.302 179.887 177.584 0.002 0.000 1.186 210 A CA 1.838 53.855 52.037 -0.033 0.000 0.620 210 A CB -0.462 18.521 19.000 -0.029 0.000 0.822 210 A HN 0.462 nan 8.150 nan 0.000 0.443 211 K N -1.511 118.906 120.400 0.030 0.000 2.044 211 K HA -0.203 4.116 4.320 -0.000 0.000 0.210 211 K C 1.818 178.459 176.600 0.068 0.000 1.049 211 K CA 1.811 58.129 56.287 0.051 0.000 0.927 211 K CB -0.467 32.083 32.500 0.083 0.000 0.713 211 K HN 0.536 nan 8.250 nan 0.000 0.443 212 F N 1.897 121.844 119.950 -0.004 0.000 2.095 212 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 212 F C 1.939 177.737 175.800 -0.004 0.000 1.104 212 F CA 1.376 59.388 58.000 0.020 0.000 1.232 212 F CB -0.223 38.808 39.000 0.051 0.000 0.987 212 F HN -0.081 nan 8.300 nan 0.000 0.475 213 L N 0.091 121.316 121.223 0.003 0.000 2.141 213 L HA -0.219 4.120 4.340 -0.000 0.000 0.209 213 L C 2.464 179.263 176.870 -0.119 0.000 1.094 213 L CA 1.369 56.167 54.840 -0.070 0.000 0.763 213 L CB -0.924 41.144 42.059 0.015 0.000 0.908 213 L HN 0.345 nan 8.230 nan 0.000 0.437 214 N N 0.578 119.227 118.700 -0.084 0.000 2.080 214 N HA -0.225 4.515 4.740 -0.000 0.000 0.189 214 N C 2.072 177.532 175.510 -0.083 0.000 1.036 214 N CA 1.246 54.258 53.050 -0.064 0.000 0.846 214 N CB 0.127 38.592 38.487 -0.037 0.000 1.015 214 N HN 0.076 nan 8.380 nan 0.000 0.423 215 R N 0.863 121.294 120.500 -0.115 0.000 2.105 215 R HA -0.040 4.300 4.340 -0.000 0.000 0.239 215 R C 2.161 178.379 176.300 -0.137 0.000 1.135 215 R CA 0.668 56.701 56.100 -0.112 0.000 0.967 215 R CB -0.832 29.392 30.300 -0.126 0.000 0.861 215 R HN 0.295 nan 8.270 nan 0.000 0.442 216 L N -0.017 121.019 121.223 -0.311 0.000 2.141 216 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 216 L C 1.773 178.634 176.870 -0.014 0.000 1.094 216 L CA 1.696 56.396 54.840 -0.233 0.000 0.763 216 L CB -0.589 41.208 42.059 -0.438 0.000 0.908 216 L HN 0.101 nan 8.230 nan 0.000 0.437 217 S N -0.244 115.437 115.700 -0.033 0.000 2.370 217 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 217 S C 1.557 176.195 174.600 0.065 0.000 1.033 217 S CA 1.433 59.641 58.200 0.014 0.000 1.011 217 S CB -0.454 62.735 63.200 -0.017 0.000 0.852 217 S HN 0.535 nan 8.310 nan 0.000 0.457 218 D N 0.228 120.660 120.400 0.055 0.000 2.104 218 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 218 D C 1.632 178.028 176.300 0.159 0.000 0.994 218 D CA 1.067 55.123 54.000 0.095 0.000 0.830 218 D CB -0.533 40.305 40.800 0.063 0.000 0.959 218 D HN 0.496 nan 8.370 nan 0.000 0.452 219 Y N 1.269 121.598 120.300 0.050 0.000 2.114 219 Y HA -0.230 4.319 4.550 -0.000 0.000 0.282 219 Y C 2.153 178.079 175.900 0.044 0.000 1.165 219 Y CA 1.543 59.694 58.100 0.085 0.000 1.148 219 Y CB -0.341 38.176 38.460 0.095 0.000 0.972 219 Y HN -0.057 nan 8.280 nan 0.000 0.504 220 L N -1.475 119.846 121.223 0.163 0.000 2.093 220 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 220 L C 2.280 179.073 176.870 -0.129 0.000 1.085 220 L CA 1.194 56.046 54.840 0.021 0.000 0.755 220 L CB -0.734 41.384 42.059 0.097 0.000 0.904 220 L HN 0.271 nan 8.230 nan 0.000 0.435 221 F N 1.074 120.919 119.950 -0.175 0.000 2.075 221 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 221 F C 2.869 178.528 175.800 -0.234 0.000 1.113 221 F CA 2.151 60.027 58.000 -0.207 0.000 1.218 221 F CB -0.486 38.461 39.000 -0.089 0.000 0.984 221 F HN 0.121 nan 8.300 nan 0.000 0.472 222 T N -0.762 113.707 114.554 -0.141 0.000 2.904 222 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 222 T C 1.982 176.444 174.700 -0.397 0.000 1.059 222 T CA 1.236 63.197 62.100 -0.232 0.000 1.137 222 T CB -0.652 68.211 68.868 -0.010 0.000 0.879 222 T HN 0.258 nan 8.240 nan 0.000 0.467 223 L N 1.587 122.464 121.223 -0.578 0.000 2.093 223 L HA 0.331 4.671 4.340 -0.000 0.000 0.208 223 L C 2.784 179.290 176.870 -0.606 0.000 1.085 223 L CA 1.776 56.135 54.840 -0.801 0.000 0.755 223 L CB -1.268 40.193 42.059 -0.997 0.000 0.904 223 L HN 0.359 nan 8.230 nan 0.000 0.435 224 A N -0.371 122.112 122.820 -0.561 0.000 1.933 224 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 224 A C 2.388 179.713 177.584 -0.432 0.000 1.175 224 A CA 1.585 53.300 52.037 -0.536 0.000 0.628 224 A CB -0.508 17.990 19.000 -0.836 0.000 0.814 224 A HN 0.509 nan 8.150 nan 0.000 0.444 225 R N -2.230 117.990 120.500 -0.466 0.000 2.092 225 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 225 R C 2.139 178.302 176.300 -0.228 0.000 1.119 225 R CA 1.614 57.513 56.100 -0.335 0.000 0.970 225 R CB -0.531 29.554 30.300 -0.358 0.000 0.864 225 R HN 0.708 nan 8.270 nan 0.000 0.440 226 Y N 1.432 121.493 120.300 -0.398 0.000 2.200 226 Y HA -0.151 4.398 4.550 -0.000 0.000 0.290 226 Y C 2.343 178.019 175.900 -0.374 0.000 1.137 226 Y CA 1.232 59.115 58.100 -0.361 0.000 1.163 226 Y CB -0.315 37.834 38.460 -0.519 0.000 0.988 226 Y HN 0.033 nan 8.280 nan 0.000 0.518 227 A N 0.581 123.143 122.820 -0.429 0.000 1.902 227 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 227 A C 2.422 179.800 177.584 -0.343 0.000 1.181 227 A CA 2.008 53.758 52.037 -0.478 0.000 0.623 227 A CB -1.539 17.170 19.000 -0.485 0.000 0.818 227 A HN 0.602 nan 8.150 nan 0.000 0.443 228 A N -0.692 121.967 122.820 -0.269 0.000 1.933 228 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 228 A C 2.285 179.758 177.584 -0.185 0.000 1.175 228 A CA 1.932 53.857 52.037 -0.187 0.000 0.628 228 A CB -0.517 18.397 19.000 -0.142 0.000 0.814 228 A HN 0.641 nan 8.150 nan 0.000 0.444 229 M N -1.080 118.386 119.600 -0.225 0.000 2.123 229 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 229 M C 1.742 177.906 176.300 -0.226 0.000 1.069 229 M CA 1.638 56.821 55.300 -0.195 0.000 1.133 229 M CB -0.191 32.303 32.600 -0.176 0.000 1.356 229 M HN 0.152 nan 8.290 nan 0.000 0.415 230 K N 0.872 121.060 120.400 -0.354 0.000 2.063 230 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 230 K C 1.653 178.150 176.600 -0.172 0.000 1.048 230 K CA 1.666 57.770 56.287 -0.304 0.000 0.928 230 K CB -0.715 31.533 32.500 -0.421 0.000 0.713 230 K HN 0.592 nan 8.250 nan 0.000 0.442 231 E N -0.297 119.803 120.200 -0.166 0.000 2.418 231 E HA -0.015 4.335 4.350 -0.000 0.000 0.197 231 E C 0.516 177.066 176.600 -0.083 0.000 1.026 231 E CA 0.343 56.680 56.400 -0.106 0.000 0.862 231 E CB -0.038 29.599 29.700 -0.105 0.000 0.799 231 E HN 0.474 nan 8.360 nan 0.000 0.518 232 G N 2.716 111.460 108.800 -0.093 0.000 2.273 232 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.280 232 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.280 232 G C -0.168 174.697 174.900 -0.059 0.000 1.047 232 G CA 0.362 45.421 45.100 -0.069 0.000 0.869 232 G HN 0.218 nan 8.290 nan 0.000 0.502 233 N N 0.308 118.966 118.700 -0.070 0.000 2.501 233 N HA 0.259 4.999 4.740 -0.000 0.000 0.245 233 N C 0.193 175.671 175.510 -0.053 0.000 0.974 233 N CA -0.383 52.633 53.050 -0.056 0.000 0.941 233 N CB 0.677 39.128 38.487 -0.059 0.000 1.122 233 N HN 0.269 nan 8.380 nan 0.000 0.507 234 Q N 1.985 121.761 119.800 -0.040 0.000 2.263 234 Q HA -0.035 4.305 4.340 -0.000 0.000 0.289 234 Q C -0.012 175.968 176.000 -0.032 0.000 1.061 234 Q CA 0.508 56.290 55.803 -0.034 0.000 0.927 234 Q CB 0.667 29.391 28.738 -0.024 0.000 1.154 234 Q HN 0.632 nan 8.270 nan 0.000 0.378 235 E N 2.839 123.018 120.200 -0.035 0.000 2.248 235 E HA 0.348 4.698 4.350 -0.000 0.000 0.272 235 E C -0.576 176.011 176.600 -0.021 0.000 1.008 235 E CA -0.912 55.467 56.400 -0.035 0.000 0.856 235 E CB 1.151 30.821 29.700 -0.050 0.000 1.120 235 E HN 0.152 nan 8.360 nan 0.000 0.397 236 K N 1.975 122.364 120.400 -0.017 0.000 2.144 236 K HA 0.437 4.757 4.320 -0.000 0.000 0.270 236 K C 0.061 176.681 176.600 0.033 0.000 1.005 236 K CA -0.500 55.790 56.287 0.005 0.000 0.932 236 K CB 0.912 33.416 32.500 0.006 0.000 1.021 236 K HN 0.502 nan 8.250 nan 0.000 0.462 237 I N 1.292 121.897 120.570 0.057 0.000 2.648 237 I HA 0.176 4.346 4.170 -0.000 0.000 0.304 237 I C -0.085 176.131 176.117 0.165 0.000 1.009 237 I CA -1.413 59.957 61.300 0.117 0.000 1.114 237 I CB 1.015 39.070 38.000 0.092 0.000 1.293 237 I HN 0.413 nan 8.210 nan 0.000 0.449 238 Y N 5.681 126.072 120.300 0.153 0.000 2.717 238 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 238 Y C -0.225 175.715 175.900 0.067 0.000 1.217 238 Y CA 0.317 58.493 58.100 0.128 0.000 1.506 238 Y CB 0.460 39.015 38.460 0.158 0.000 1.268 238 Y HN 0.526 nan 8.280 nan 0.000 0.561 239 M N 7.225 126.397 119.600 -0.712 0.000 2.393 239 M HA 0.348 4.828 4.480 -0.000 0.000 0.299 239 M C -1.129 174.661 176.300 -0.850 0.000 1.103 239 M CA -0.819 54.131 55.300 -0.582 0.000 0.910 239 M CB 1.476 33.923 32.600 -0.256 0.000 1.659 239 M HN 0.759 nan 8.290 nan 0.000 0.445 240 K N 0.000 120.065 120.400 -0.559 0.000 2.780 240 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 240 K CA 0.000 56.094 56.287 -0.322 0.000 0.838 240 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 240 K HN 0.000 nan 8.250 nan 0.000 0.543