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 1cud_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL VcTGSLIVAA PHLAYGPDAE GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.313 176.300 0.022 0.000 0.893 17 R CA 0.000 56.109 56.100 0.015 0.000 0.921 17 R CB 0.000 30.309 30.300 0.016 0.000 0.687 18 T N -0.924 113.646 114.554 0.026 0.000 3.169 18 T HA 0.112 nan 4.350 nan 0.000 0.250 18 T C -1.357 173.374 174.700 0.051 0.000 1.111 18 T CA 0.359 62.484 62.100 0.040 0.000 1.010 18 T CB 0.350 69.241 68.868 0.038 0.000 0.984 18 T HN 0.052 8.305 8.240 0.021 0.000 0.537 19 T N 1.803 116.380 114.554 0.040 0.000 3.071 19 T HA 0.240 nan 4.350 nan 0.000 0.311 19 T C -1.619 173.097 174.700 0.027 0.000 1.042 19 T CA -0.840 61.281 62.100 0.035 0.000 1.028 19 T CB 2.187 71.068 68.868 0.021 0.000 1.068 19 T HN -0.556 7.641 8.240 0.032 0.062 0.451 20 R N 3.229 123.746 120.500 0.027 0.000 2.510 20 R HA 0.254 nan 4.340 nan 0.000 0.294 20 R C -1.842 174.448 176.300 -0.016 0.000 1.056 20 R CA -0.755 55.354 56.100 0.016 0.000 0.918 20 R CB 2.841 33.172 30.300 0.051 0.000 1.187 20 R HN 0.251 8.742 8.270 0.030 -0.202 0.437 21 D N 6.169 126.538 120.400 -0.053 0.000 2.943 21 D HA 0.241 nan 4.640 nan 0.000 0.347 21 D C -0.176 176.018 176.300 -0.178 0.000 1.305 21 D CA -0.107 53.833 54.000 -0.099 0.000 0.870 21 D CB 1.010 41.754 40.800 -0.093 0.000 1.081 21 D HN 0.459 8.798 8.370 -0.051 0.000 0.492 22 D N 2.868 123.149 120.400 -0.198 0.000 2.117 22 D HA -0.199 nan 4.640 nan 0.000 0.198 22 D C 1.407 177.238 176.300 -0.781 0.000 0.982 22 D CA 3.207 56.960 54.000 -0.413 0.000 0.828 22 D CB -0.127 40.527 40.800 -0.245 0.000 0.967 22 D HN -0.054 8.251 8.370 -0.109 0.000 0.464 23 L N -0.707 120.230 121.223 -0.477 0.000 1.976 23 L HA -0.218 nan 4.340 nan 0.000 0.209 23 L C 1.058 177.679 176.870 -0.415 0.000 1.071 23 L CA 2.167 56.743 54.840 -0.439 0.000 0.746 23 L CB 0.168 42.162 42.059 -0.108 0.000 0.890 23 L HN -0.838 7.329 8.230 -0.252 -0.088 0.432 24 I N -1.107 119.304 120.570 -0.264 0.000 2.091 24 I HA -0.601 nan 4.170 nan 0.000 0.239 24 I C 1.428 177.421 176.117 -0.207 0.000 1.061 24 I CA 3.895 65.082 61.300 -0.188 0.000 1.317 24 I CB -0.030 37.891 38.000 -0.132 0.000 1.031 24 I HN 0.196 8.667 8.210 -0.226 -0.397 0.401 25 N N -1.921 116.638 118.700 -0.235 0.000 2.484 25 N HA 0.007 nan 4.740 nan 0.000 0.245 25 N C -0.910 174.435 175.510 -0.276 0.000 1.184 25 N CA -0.414 52.517 53.050 -0.199 0.000 0.884 25 N CB -1.283 37.114 38.487 -0.150 0.000 1.182 25 N HN -0.427 7.806 8.380 -0.245 0.000 0.493 26 G N -1.118 107.445 108.800 -0.395 0.000 2.473 26 G HA2 0.167 nan 3.960 nan 0.000 0.321 26 G HA3 0.167 nan 3.960 nan 0.000 0.321 26 G C -2.411 172.393 174.900 -0.159 0.000 1.200 26 G CA -1.349 43.464 45.100 -0.479 0.000 0.963 26 G HN -0.640 7.336 8.290 -0.366 0.095 0.483 27 N N -0.924 117.812 118.700 0.060 0.000 2.372 27 N HA 0.229 nan 4.740 nan 0.000 0.291 27 N C 0.821 176.490 175.510 0.266 0.000 1.024 27 N CA -1.169 51.965 53.050 0.139 0.000 0.873 27 N CB 1.939 40.484 38.487 0.097 0.000 1.206 27 N HN -0.058 8.398 8.380 0.127 0.000 0.486 28 S N 3.996 119.813 115.700 0.195 0.000 2.368 28 S HA -0.370 nan 4.470 nan 0.000 0.226 28 S C 1.215 175.884 174.600 0.115 0.000 1.044 28 S CA 3.946 62.246 58.200 0.167 0.000 1.062 28 S CB -0.231 63.029 63.200 0.100 0.000 0.931 28 S HN 0.716 9.110 8.310 0.140 0.000 0.440 29 A N -0.473 122.402 122.820 0.091 0.000 2.215 29 A HA 0.019 nan 4.320 nan 0.000 0.208 29 A C -0.207 177.418 177.584 0.068 0.000 1.296 29 A CA 1.403 53.477 52.037 0.061 0.000 0.918 29 A CB -1.017 18.012 19.000 0.049 0.000 0.806 29 A HN 0.171 8.376 8.150 0.091 0.000 0.490 30 S N -4.759 111.005 115.700 0.107 0.000 3.041 30 S HA 0.094 nan 4.470 nan 0.000 0.244 30 S C -0.640 174.010 174.600 0.083 0.000 0.837 30 S CA -0.060 58.207 58.200 0.112 0.000 1.206 30 S CB 0.975 64.276 63.200 0.168 0.000 1.218 30 S HN -0.254 8.028 8.310 0.153 0.120 0.591 31 c N 1.557 120.117 118.600 -0.066 0.000 2.692 31 c HA -0.231 nan 4.570 nan 0.000 0.409 31 c C 0.082 173.687 174.090 -0.808 0.000 1.284 31 c CA 1.925 57.875 56.329 -0.633 0.000 1.909 31 c CB 0.010 42.271 42.510 -0.415 0.000 2.713 31 c HN -0.393 7.748 8.230 -0.000 0.089 0.649 32 A N 1.872 123.807 122.820 -1.476 0.000 2.246 32 A HA 0.222 nan 4.320 nan 0.000 0.291 32 A C -1.072 176.177 177.584 -0.558 0.000 1.103 32 A CA -0.500 50.989 52.037 -0.913 0.000 0.844 32 A CB 1.670 20.017 19.000 -1.087 0.000 1.136 32 A HN 0.148 6.729 8.150 -2.615 0.000 0.500 33 D N -2.044 118.133 120.400 -0.373 0.000 2.301 33 D HA 0.041 nan 4.640 nan 0.000 0.206 33 D C -0.776 175.356 176.300 -0.281 0.000 0.979 33 D CA 3.028 56.867 54.000 -0.268 0.000 0.874 33 D CB 1.793 42.482 40.800 -0.185 0.000 0.968 33 D HN -0.251 7.912 8.370 -0.345 0.000 0.510 34 V N -2.404 117.294 119.914 -0.361 0.000 2.656 34 V HA 0.764 nan 4.120 nan 0.000 0.307 34 V C -2.544 173.451 176.094 -0.164 0.000 1.051 34 V CA -1.656 60.456 62.300 -0.314 0.000 0.893 34 V CB 2.811 34.267 31.823 -0.610 0.000 0.999 34 V HN -0.808 7.114 8.190 -0.404 0.026 0.426 35 I N 6.912 127.481 120.570 -0.002 0.000 2.498 35 I HA 0.754 nan 4.170 nan 0.000 0.290 35 I C -2.260 174.008 176.117 0.253 0.000 1.032 35 I CA -1.437 59.960 61.300 0.162 0.000 1.073 35 I CB 3.344 41.477 38.000 0.222 0.000 1.251 35 I HN 0.371 8.583 8.210 0.002 0.000 0.426 36 F N 8.009 128.029 119.950 0.118 0.000 2.426 36 F HA 0.685 nan 4.527 nan 0.000 0.348 36 F C -2.542 173.329 175.800 0.119 0.000 1.124 36 F CA -2.369 55.709 58.000 0.129 0.000 1.008 36 F CB 3.004 42.078 39.000 0.122 0.000 1.139 36 F HN 0.764 9.284 8.300 0.367 0.000 0.452 37 I N 8.665 128.948 120.570 -0.478 0.000 2.359 37 I HA 0.267 nan 4.170 nan 0.000 0.284 37 I C -2.374 173.311 176.117 -0.720 0.000 1.018 37 I CA -1.167 59.821 61.300 -0.520 0.000 1.173 37 I CB 1.370 39.085 38.000 -0.476 0.000 1.326 37 I HN 0.480 8.513 8.210 -0.296 0.000 0.462 38 Y N 9.972 129.780 120.300 -0.820 0.000 2.342 38 Y HA 0.434 nan 4.550 nan 0.000 0.334 38 Y C -2.579 173.158 175.900 -0.271 0.000 1.067 38 Y CA -2.072 55.707 58.100 -0.535 0.000 1.128 38 Y CB 3.114 41.382 38.460 -0.320 0.000 1.200 38 Y HN -0.010 8.003 8.280 -0.444 0.000 0.464 39 A N 7.378 129.726 122.820 -0.788 0.000 2.323 39 A HA 0.657 nan 4.320 nan 0.000 0.305 39 A C -1.972 175.194 177.584 -0.697 0.000 1.275 39 A CA -1.854 49.788 52.037 -0.658 0.000 0.804 39 A CB 1.631 20.272 19.000 -0.599 0.000 1.152 39 A HN 1.029 8.547 8.150 -0.879 0.105 0.487 40 R N 3.023 123.300 120.500 -0.372 0.000 2.919 40 R HA 0.175 nan 4.340 nan 0.000 0.284 40 R C 0.064 176.410 176.300 0.077 0.000 1.104 40 R CA -0.410 55.648 56.100 -0.070 0.000 1.207 40 R CB 0.600 30.994 30.300 0.156 0.000 1.162 40 R HN 0.287 8.437 8.270 -0.201 0.000 0.561 41 G N -3.378 105.482 108.800 0.099 0.000 2.462 41 G HA2 0.226 nan 3.960 nan 0.000 0.319 41 G HA3 0.226 nan 3.960 nan 0.000 0.319 41 G C -1.207 173.687 174.900 -0.009 0.000 1.171 41 G CA -1.936 43.122 45.100 -0.070 0.000 0.920 41 G HN -0.260 8.438 8.290 0.221 -0.275 0.499 42 S N 0.955 116.620 115.700 -0.058 0.000 2.885 42 S HA -0.433 nan 4.470 nan 0.000 0.334 42 S C 0.103 174.678 174.600 -0.043 0.000 1.224 42 S CA 2.214 60.371 58.200 -0.070 0.000 1.080 42 S CB -0.438 62.716 63.200 -0.075 0.000 0.801 42 S HN 0.303 8.562 8.310 -0.085 0.000 0.510 43 T N 1.224 115.743 114.554 -0.059 0.000 5.979 43 T HA -0.436 nan 4.350 nan 0.000 0.273 43 T C -0.242 174.463 174.700 0.008 0.000 2.195 43 T CA 1.269 63.351 62.100 -0.031 0.000 3.693 43 T CB -0.970 67.887 68.868 -0.019 0.000 0.944 43 T HN 0.151 8.326 8.240 -0.107 0.000 1.117 44 E N 1.265 121.488 120.200 0.038 0.000 2.383 44 E HA 0.053 nan 4.350 nan 0.000 0.264 44 E C 0.066 176.700 176.600 0.057 0.000 1.050 44 E CA -0.078 56.368 56.400 0.076 0.000 0.896 44 E CB 1.042 30.826 29.700 0.139 0.000 0.982 44 E HN -0.478 7.852 8.360 0.031 0.049 0.424 45 T N 3.785 118.374 114.554 0.057 0.000 2.937 45 T HA -0.149 nan 4.350 nan 0.000 0.316 45 T C 0.517 175.249 174.700 0.054 0.000 1.079 45 T CA 0.772 62.898 62.100 0.044 0.000 1.131 45 T CB 0.025 68.918 68.868 0.041 0.000 1.000 45 T HN 0.222 8.500 8.240 0.064 0.000 0.549 46 G N 5.220 114.043 108.800 0.040 0.000 2.606 46 G HA2 -0.347 nan 3.960 nan 0.000 0.285 46 G HA3 -0.347 nan 3.960 nan 0.000 0.285 46 G C -0.702 174.238 174.900 0.066 0.000 1.311 46 G CA 1.181 46.308 45.100 0.044 0.000 0.922 46 G HN 0.146 8.453 8.290 0.027 0.000 0.559 47 N N -0.378 118.366 118.700 0.072 0.000 2.373 47 N HA 0.013 nan 4.740 nan 0.000 0.181 47 N C 1.369 176.969 175.510 0.151 0.000 1.082 47 N CA 0.868 53.974 53.050 0.094 0.000 0.885 47 N CB 0.607 39.128 38.487 0.057 0.000 0.977 47 N HN -0.106 8.309 8.380 0.058 0.000 0.462 48 L N -1.741 119.585 121.223 0.170 0.000 2.513 48 L HA 0.042 nan 4.340 nan 0.000 0.222 48 L C -0.127 176.929 176.870 0.310 0.000 1.096 48 L CA 0.319 55.323 54.840 0.273 0.000 0.857 48 L CB 0.600 42.751 42.059 0.153 0.000 1.026 48 L HN 0.059 8.227 8.230 0.124 0.136 0.469 49 G N -1.715 107.211 108.800 0.209 0.000 2.547 49 G HA2 -0.450 nan 3.960 nan 0.000 0.271 49 G HA3 -0.450 nan 3.960 nan 0.000 0.271 49 G C -0.572 174.406 174.900 0.129 0.000 1.209 49 G CA 0.999 46.218 45.100 0.198 0.000 0.959 49 G HN -0.462 7.923 8.290 0.158 0.000 0.563 50 T N -3.778 110.843 114.554 0.111 0.000 3.000 50 T HA 0.132 nan 4.350 nan 0.000 0.248 50 T C 0.693 175.329 174.700 -0.107 0.000 1.034 50 T CA 1.338 63.440 62.100 0.003 0.000 1.060 50 T CB 0.837 69.705 68.868 0.001 0.000 0.983 50 T HN -0.255 8.399 8.240 0.181 -0.305 0.482 51 L N 0.313 121.437 121.223 -0.165 0.000 2.130 51 L HA 0.135 nan 4.340 nan 0.000 0.200 51 L C 2.281 178.898 176.870 -0.423 0.000 1.075 51 L CA 1.540 56.147 54.840 -0.389 0.000 0.768 51 L CB -0.334 41.306 42.059 -0.699 0.000 0.933 51 L HN -0.505 7.709 8.230 -0.026 0.000 0.451 52 G N -0.812 107.635 108.800 -0.589 0.000 2.556 52 G HA2 -0.261 nan 3.960 nan 0.000 0.220 52 G HA3 -0.261 nan 3.960 nan 0.000 0.220 52 G C -1.528 173.223 174.900 -0.248 0.000 1.156 52 G CA 3.388 48.050 45.100 -0.731 0.000 0.766 52 G HN -0.178 7.909 8.290 -0.338 0.000 0.583 53 P HA -0.135 nan 4.420 nan 0.000 0.220 53 P C 1.572 178.823 177.300 -0.081 0.000 1.148 53 P CA 2.362 65.425 63.100 -0.062 0.000 0.803 53 P CB -0.377 31.306 31.700 -0.029 0.000 0.782 54 S N 0.286 115.909 115.700 -0.127 0.000 2.341 54 S HA -0.170 nan 4.470 nan 0.000 0.216 54 S C 2.048 176.570 174.600 -0.130 0.000 1.034 54 S CA 3.197 61.326 58.200 -0.118 0.000 0.964 54 S CB 0.084 63.204 63.200 -0.133 0.000 0.882 54 S HN -0.250 7.835 8.310 -0.166 0.126 0.469 55 I N 1.723 122.182 120.570 -0.185 0.000 2.182 55 I HA -0.586 nan 4.170 nan 0.000 0.248 55 I C 1.471 177.465 176.117 -0.204 0.000 1.073 55 I CA 3.824 65.002 61.300 -0.205 0.000 1.335 55 I CB -0.318 37.511 38.000 -0.285 0.000 1.031 55 I HN -0.589 7.483 8.210 -0.229 0.000 0.420 56 A N -2.112 120.618 122.820 -0.151 0.000 1.872 56 A HA -0.265 nan 4.320 nan 0.000 0.214 56 A C 1.664 179.233 177.584 -0.025 0.000 1.187 56 A CA 3.623 55.618 52.037 -0.070 0.000 0.614 56 A CB -0.899 18.118 19.000 0.028 0.000 0.826 56 A HN 0.075 8.121 8.150 -0.141 0.020 0.442 57 S N -0.130 115.554 115.700 -0.026 0.000 2.400 57 S HA -0.413 nan 4.470 nan 0.000 0.232 57 S C 2.232 176.824 174.600 -0.013 0.000 1.025 57 S CA 3.269 61.464 58.200 -0.009 0.000 0.993 57 S CB -0.672 62.518 63.200 -0.016 0.000 0.808 57 S HN -0.441 7.845 8.310 -0.041 0.000 0.478 58 N N 2.865 121.543 118.700 -0.037 0.000 2.028 58 N HA -0.235 nan 4.740 nan 0.000 0.194 58 N C 2.651 178.147 175.510 -0.022 0.000 1.050 58 N CA 2.952 55.978 53.050 -0.040 0.000 0.848 58 N CB 0.107 38.559 38.487 -0.059 0.000 1.038 58 N HN -0.665 7.663 8.380 -0.054 0.020 0.423 59 L N 0.399 121.613 121.223 -0.015 0.000 2.034 59 L HA -0.412 nan 4.340 nan 0.000 0.217 59 L C 1.506 178.479 176.870 0.172 0.000 1.077 59 L CA 3.530 58.422 54.840 0.086 0.000 0.769 59 L CB -0.191 41.900 42.059 0.052 0.000 0.890 59 L HN -0.007 8.187 8.230 -0.061 0.000 0.435 60 E N -3.304 116.964 120.200 0.114 0.000 2.472 60 E HA -0.334 nan 4.350 nan 0.000 0.200 60 E C 2.739 179.385 176.600 0.077 0.000 1.046 60 E CA 2.421 58.897 56.400 0.127 0.000 0.871 60 E CB -0.943 28.817 29.700 0.101 0.000 0.806 60 E HN 0.268 8.669 8.360 0.069 0.000 0.533 61 S N 1.617 117.333 115.700 0.026 0.000 2.362 61 S HA -0.203 nan 4.470 nan 0.000 0.221 61 S C 1.313 175.876 174.600 -0.063 0.000 1.032 61 S CA 2.956 61.147 58.200 -0.016 0.000 0.973 61 S CB -0.072 63.107 63.200 -0.035 0.000 0.849 61 S HN 0.221 8.369 8.310 0.022 0.175 0.465 62 A N -0.018 122.718 122.820 -0.139 0.000 1.930 62 A HA -0.120 nan 4.320 nan 0.000 0.217 62 A C 1.233 178.580 177.584 -0.395 0.000 1.175 62 A CA 2.634 54.449 52.037 -0.370 0.000 0.627 62 A CB 0.240 18.832 19.000 -0.681 0.000 0.815 62 A HN -0.613 7.400 8.150 -0.094 0.080 0.443 63 F N -6.415 113.527 119.950 -0.013 0.000 2.682 63 F HA 0.053 nan 4.527 nan 0.000 0.308 63 F C -0.606 175.190 175.800 -0.007 0.000 1.093 63 F CA -0.540 57.452 58.000 -0.012 0.000 1.244 63 F CB 1.434 40.426 39.000 -0.014 0.000 1.052 63 F HN -0.440 7.944 8.300 0.140 0.000 0.573 64 G N -0.240 108.653 108.800 0.155 0.000 2.728 64 G HA2 -0.393 nan 3.960 nan 0.000 0.686 64 G HA3 -0.393 nan 3.960 nan 0.000 0.686 64 G C 0.484 175.448 174.900 0.107 0.000 1.337 64 G CA -0.463 44.697 45.100 0.101 0.000 0.861 64 G HN -0.607 7.664 8.290 0.115 0.088 0.597 65 K N 2.361 122.811 120.400 0.083 0.000 2.013 65 K HA -0.439 nan 4.320 nan 0.000 0.225 65 K C 1.274 177.940 176.600 0.109 0.000 1.056 65 K CA 3.553 59.894 56.287 0.090 0.000 0.971 65 K CB -0.054 32.489 32.500 0.072 0.000 0.731 65 K HN 0.557 8.848 8.250 0.067 0.000 0.450 66 D N -3.305 117.150 120.400 0.092 0.000 2.349 66 D HA -0.039 nan 4.640 nan 0.000 0.224 66 D C 0.874 177.189 176.300 0.026 0.000 1.029 66 D CA 1.092 55.153 54.000 0.101 0.000 0.879 66 D CB -0.560 40.298 40.800 0.096 0.000 0.906 66 D HN 0.082 8.497 8.370 0.075 0.000 0.528 67 G N -0.690 108.126 108.800 0.027 0.000 2.511 67 G HA2 -0.114 nan 3.960 nan 0.000 0.217 67 G HA3 -0.114 nan 3.960 nan 0.000 0.217 67 G C -1.937 172.885 174.900 -0.130 0.000 1.133 67 G CA 0.597 45.679 45.100 -0.029 0.000 0.792 67 G HN 0.106 8.238 8.290 0.069 0.199 0.539 68 V N -1.473 118.412 119.914 -0.048 0.000 2.760 68 V HA 0.574 nan 4.120 nan 0.000 0.309 68 V C -2.067 174.129 176.094 0.170 0.000 1.077 68 V CA -1.824 60.437 62.300 -0.065 0.000 0.910 68 V CB 2.445 34.229 31.823 -0.065 0.000 1.008 68 V HN -0.877 7.304 8.190 0.048 0.037 0.424 69 W N 7.469 128.776 121.300 0.012 0.000 2.314 69 W HA 0.396 nan 4.660 nan 0.000 0.310 69 W C -0.975 175.598 176.519 0.091 0.000 1.075 69 W CA -3.814 53.555 57.345 0.041 0.000 1.253 69 W CB 0.818 30.292 29.460 0.023 0.000 1.238 69 W HN 0.508 8.771 8.180 0.138 0.000 0.440 70 I N 4.557 125.303 120.570 0.293 0.000 2.353 70 I HA 0.510 nan 4.170 nan 0.000 0.293 70 I C -1.620 174.578 176.117 0.135 0.000 0.992 70 I CA -2.350 59.115 61.300 0.274 0.000 1.268 70 I CB -0.253 37.903 38.000 0.261 0.000 1.387 70 I HN 0.611 9.311 8.210 0.256 -0.337 0.478 71 Q N 7.466 127.307 119.800 0.067 0.000 2.294 71 Q HA 0.468 nan 4.340 nan 0.000 0.264 71 Q C -1.364 174.588 176.000 -0.081 0.000 0.992 71 Q CA -1.668 54.117 55.803 -0.030 0.000 0.747 71 Q CB 3.294 31.993 28.738 -0.065 0.000 1.262 71 Q HN 0.935 9.240 8.270 0.059 0.000 0.452 72 G N 3.963 112.744 108.800 -0.033 0.000 2.420 72 G HA2 0.373 nan 3.960 nan 0.000 0.284 72 G HA3 0.373 nan 3.960 nan 0.000 0.284 72 G C -1.360 173.485 174.900 -0.092 0.000 1.177 72 G CA -1.020 44.063 45.100 -0.028 0.000 0.841 72 G HN 0.076 8.456 8.290 -0.010 -0.096 0.527 73 V N 2.370 122.188 119.914 -0.160 0.000 2.655 73 V HA -0.078 nan 4.120 nan 0.000 0.300 73 V C -0.373 175.709 176.094 -0.021 0.000 1.044 73 V CA 1.675 63.873 62.300 -0.170 0.000 1.095 73 V CB -0.117 31.507 31.823 -0.332 0.000 0.952 73 V HN 0.609 8.565 8.190 -0.209 0.109 0.485 74 G N 2.098 110.901 108.800 0.005 0.000 2.896 74 G HA2 0.172 nan 3.960 nan 0.000 0.247 74 G HA3 0.172 nan 3.960 nan 0.000 0.247 74 G C -0.541 174.384 174.900 0.042 0.000 1.187 74 G CA 0.086 45.219 45.100 0.055 0.000 0.837 74 G HN -0.407 7.861 8.290 -0.037 0.000 0.559 75 G N 1.592 110.403 108.800 0.019 0.000 2.620 75 G HA2 -0.360 nan 3.960 nan 0.000 0.315 75 G HA3 -0.360 nan 3.960 nan 0.000 0.315 75 G C 0.146 175.058 174.900 0.019 0.000 1.179 75 G CA 1.261 46.366 45.100 0.008 0.000 0.971 75 G HN 0.023 8.321 8.290 0.013 0.000 0.544 76 A N 3.190 126.026 122.820 0.027 0.000 2.067 76 A HA -0.081 nan 4.320 nan 0.000 0.219 76 A C -0.041 177.579 177.584 0.061 0.000 1.158 76 A CA 0.718 52.773 52.037 0.030 0.000 0.661 76 A CB 0.364 19.379 19.000 0.025 0.000 0.801 76 A HN 0.221 8.543 8.150 0.020 -0.160 0.452 77 Y N 0.366 120.639 120.300 -0.045 0.000 2.637 77 Y HA -0.181 nan 4.550 nan 0.000 0.350 77 Y C -0.316 175.559 175.900 -0.042 0.000 1.069 77 Y CA -0.492 57.579 58.100 -0.048 0.000 1.397 77 Y CB 0.004 38.425 38.460 -0.065 0.000 1.163 77 Y HN -0.795 7.552 8.280 0.169 0.035 0.527 78 R N 8.305 128.576 120.500 -0.380 0.000 2.276 78 R HA -0.103 nan 4.340 nan 0.000 0.196 78 R C -0.436 175.548 176.300 -0.526 0.000 0.961 78 R CA -0.379 55.502 56.100 -0.366 0.000 1.024 78 R CB -0.332 29.853 30.300 -0.191 0.000 0.940 78 R HN 0.172 8.285 8.270 -0.262 0.000 0.480 79 A N -0.774 121.474 122.820 -0.953 0.000 2.739 79 A HA -0.250 nan 4.320 nan 0.000 0.296 79 A C -0.632 176.778 177.584 -0.291 0.000 1.488 79 A CA 0.664 52.319 52.037 -0.637 0.000 0.746 79 A CB -1.685 17.053 19.000 -0.437 0.000 1.047 79 A HN 0.154 7.442 8.150 -1.436 0.000 0.477 80 T N 1.612 116.022 114.554 -0.239 0.000 2.728 80 T HA 0.135 nan 4.350 nan 0.000 0.296 80 T C 1.142 175.782 174.700 -0.100 0.000 0.940 80 T CA -0.174 61.842 62.100 -0.139 0.000 1.013 80 T CB 0.600 69.400 68.868 -0.114 0.000 0.912 80 T HN -0.227 7.845 8.240 -0.279 0.000 0.484 81 L N 7.372 128.546 121.223 -0.081 0.000 2.123 81 L HA -0.360 nan 4.340 nan 0.000 0.217 81 L C 2.138 178.976 176.870 -0.054 0.000 1.081 81 L CA 3.141 57.942 54.840 -0.064 0.000 0.772 81 L CB -0.938 41.089 42.059 -0.054 0.000 0.890 81 L HN 0.806 8.988 8.230 -0.081 0.000 0.437 82 G N -4.174 104.596 108.800 -0.050 0.000 2.448 82 G HA2 -0.213 nan 3.960 nan 0.000 0.218 82 G HA3 -0.213 nan 3.960 nan 0.000 0.218 82 G C 1.477 176.356 174.900 -0.034 0.000 1.135 82 G CA 1.370 46.447 45.100 -0.039 0.000 0.784 82 G HN 0.244 8.476 8.290 -0.054 0.025 0.543 83 D N 2.153 122.530 120.400 -0.038 0.000 2.221 83 D HA -0.241 nan 4.640 nan 0.000 0.204 83 D C 1.935 178.227 176.300 -0.013 0.000 0.982 83 D CA 3.456 57.443 54.000 -0.023 0.000 0.857 83 D CB -0.529 40.257 40.800 -0.024 0.000 0.934 83 D HN 0.149 8.388 8.370 -0.051 0.101 0.475 84 N N -1.165 117.522 118.700 -0.022 0.000 2.430 84 N HA -0.284 nan 4.740 nan 0.000 0.186 84 N C 0.047 175.543 175.510 -0.024 0.000 1.032 84 N CA 2.278 55.314 53.050 -0.023 0.000 0.893 84 N CB -0.088 38.376 38.487 -0.038 0.000 0.957 84 N HN -0.607 7.719 8.380 -0.033 0.035 0.442 85 A N -2.922 119.885 122.820 -0.023 0.000 2.308 85 A HA 0.110 nan 4.320 nan 0.000 0.217 85 A C 0.609 178.184 177.584 -0.016 0.000 1.216 85 A CA -0.185 51.839 52.037 -0.021 0.000 0.864 85 A CB 0.710 19.698 19.000 -0.021 0.000 0.902 85 A HN -0.398 7.554 8.150 -0.023 0.183 0.499 86 L N 0.379 121.595 121.223 -0.011 0.000 2.466 86 L HA 0.229 nan 4.340 nan 0.000 0.257 86 L C 0.053 176.919 176.870 -0.007 0.000 1.189 86 L CA -1.868 52.968 54.840 -0.007 0.000 0.813 86 L CB -0.848 41.210 42.059 -0.001 0.000 1.118 86 L HN -0.160 7.879 8.230 -0.011 0.184 0.471 87 P HA -0.198 nan 4.420 nan 0.000 0.222 87 P C 0.121 177.419 177.300 -0.005 0.000 1.142 87 P CA 2.188 65.285 63.100 -0.006 0.000 0.788 87 P CB 0.012 31.710 31.700 -0.003 0.000 0.767 88 R N -4.582 115.918 120.500 0.000 0.000 2.476 88 R HA 0.138 nan 4.340 nan 0.000 0.276 88 R C 0.023 176.326 176.300 0.005 0.000 0.941 88 R CA -0.769 55.334 56.100 0.004 0.000 1.088 88 R CB 0.908 31.216 30.300 0.013 0.000 1.216 88 R HN -0.142 8.083 8.270 0.003 0.046 0.533 89 G N -1.044 107.756 108.800 0.001 0.000 2.175 89 G HA2 -0.242 nan 3.960 nan 0.000 0.244 89 G HA3 -0.242 nan 3.960 nan 0.000 0.244 89 G C -1.744 173.172 174.900 0.027 0.000 0.982 89 G CA 0.115 45.217 45.100 0.003 0.000 0.641 89 G HN -0.268 7.903 8.290 -0.002 0.117 0.527 90 T N -2.321 112.254 114.554 0.035 0.000 2.775 90 T HA 0.227 nan 4.350 nan 0.000 0.320 90 T C -2.078 172.652 174.700 0.051 0.000 1.597 90 T CA -1.632 60.508 62.100 0.066 0.000 1.022 90 T CB 2.881 71.816 68.868 0.111 0.000 1.485 90 T HN -0.580 7.624 8.240 0.025 0.051 0.494 91 S N 0.816 116.553 115.700 0.061 0.000 2.528 91 S HA 0.222 nan 4.470 nan 0.000 0.277 91 S C 1.679 176.306 174.600 0.044 0.000 1.297 91 S CA -0.323 57.902 58.200 0.040 0.000 1.052 91 S CB 0.557 63.776 63.200 0.032 0.000 0.917 91 S HN 0.152 8.514 8.310 0.088 0.000 0.492 92 S N 6.653 122.369 115.700 0.027 0.000 2.423 92 S HA -0.444 nan 4.470 nan 0.000 0.238 92 S C 1.486 176.102 174.600 0.026 0.000 1.028 92 S CA 3.318 61.532 58.200 0.023 0.000 1.000 92 S CB -0.239 62.970 63.200 0.015 0.000 0.797 92 S HN 0.792 9.114 8.310 0.020 0.000 0.487 93 A N 0.599 123.436 122.820 0.028 0.000 1.969 93 A HA -0.113 nan 4.320 nan 0.000 0.218 93 A C 1.492 179.102 177.584 0.044 0.000 1.169 93 A CA 2.356 54.409 52.037 0.028 0.000 0.635 93 A CB -0.964 18.049 19.000 0.022 0.000 0.810 93 A HN 0.037 8.171 8.150 0.026 0.032 0.445 94 A N -0.701 122.165 122.820 0.078 0.000 1.872 94 A HA -0.235 nan 4.320 nan 0.000 0.214 94 A C 1.953 179.547 177.584 0.016 0.000 1.187 94 A CA 2.806 54.917 52.037 0.124 0.000 0.614 94 A CB -0.687 18.503 19.000 0.317 0.000 0.826 94 A HN 0.170 8.249 8.150 0.077 0.117 0.442 95 I N -2.167 118.412 120.570 0.015 0.000 2.315 95 I HA -0.614 nan 4.170 nan 0.000 0.251 95 I C 1.956 178.070 176.117 -0.004 0.000 1.125 95 I CA 3.790 65.086 61.300 -0.007 0.000 1.392 95 I CB -0.565 37.443 38.000 0.013 0.000 1.065 95 I HN -0.664 7.570 8.210 0.039 0.000 0.424 96 R N -1.161 119.341 120.500 0.005 0.000 2.066 96 R HA -0.374 nan 4.340 nan 0.000 0.232 96 R C 2.313 178.607 176.300 -0.011 0.000 1.131 96 R CA 3.853 59.956 56.100 0.005 0.000 0.955 96 R CB -0.292 30.014 30.300 0.009 0.000 0.851 96 R HN -0.537 7.630 8.270 0.014 0.112 0.432 97 E N -0.375 119.811 120.200 -0.022 0.000 2.204 97 E HA -0.277 nan 4.350 nan 0.000 0.195 97 E C 1.962 178.499 176.600 -0.105 0.000 0.990 97 E CA 2.631 59.003 56.400 -0.046 0.000 0.821 97 E CB -0.524 29.160 29.700 -0.027 0.000 0.750 97 E HN -0.562 7.794 8.360 -0.007 0.000 0.477 98 M N 0.423 119.947 119.600 -0.125 0.000 2.115 98 M HA -0.249 nan 4.480 nan 0.000 0.261 98 M C 1.663 177.895 176.300 -0.113 0.000 1.079 98 M CA 4.381 59.549 55.300 -0.220 0.000 1.143 98 M CB 0.169 32.633 32.600 -0.228 0.000 1.332 98 M HN -0.538 7.568 8.290 -0.090 0.130 0.421 99 L N -2.660 118.606 121.223 0.072 0.000 2.263 99 L HA -0.395 nan 4.340 nan 0.000 0.216 99 L C 2.421 179.357 176.870 0.110 0.000 1.111 99 L CA 3.692 58.651 54.840 0.197 0.000 0.773 99 L CB -1.236 40.896 42.059 0.121 0.000 0.906 99 L HN -0.135 8.122 8.230 0.046 0.000 0.439 100 G N -0.749 108.062 108.800 0.018 0.000 2.505 100 G HA2 -0.319 nan 3.960 nan 0.000 0.214 100 G HA3 -0.319 nan 3.960 nan 0.000 0.214 100 G C 0.872 175.761 174.900 -0.019 0.000 1.237 100 G CA 1.971 47.071 45.100 -0.000 0.000 0.802 100 G HN 0.094 8.335 8.290 -0.007 0.045 0.549 101 L N 1.799 122.958 121.223 -0.105 0.000 2.081 101 L HA -0.500 nan 4.340 nan 0.000 0.212 101 L C 2.340 179.144 176.870 -0.109 0.000 1.080 101 L CA 2.777 57.525 54.840 -0.154 0.000 0.754 101 L CB -0.232 41.665 42.059 -0.271 0.000 0.893 101 L HN -0.001 8.039 8.230 -0.135 0.109 0.433 102 F N -1.653 118.284 119.950 -0.023 0.000 2.031 102 F HA -0.470 nan 4.527 nan 0.000 0.295 102 F C 2.273 178.078 175.800 0.008 0.000 1.133 102 F CA 3.512 61.507 58.000 -0.008 0.000 1.188 102 F CB -1.067 37.921 39.000 -0.020 0.000 0.974 102 F HN 0.284 8.457 8.300 -0.196 0.009 0.473 103 Q N -1.782 118.147 119.800 0.216 0.000 2.096 103 Q HA -0.513 nan 4.340 nan 0.000 0.208 103 Q C 2.486 178.540 176.000 0.090 0.000 0.993 103 Q CA 3.677 59.552 55.803 0.121 0.000 0.862 103 Q CB -0.491 28.298 28.738 0.085 0.000 0.915 103 Q HN -0.311 8.100 8.270 0.236 0.000 0.416 104 Q N -0.711 119.131 119.800 0.069 0.000 2.002 104 Q HA -0.405 nan 4.340 nan 0.000 0.204 104 Q C 1.944 177.999 176.000 0.090 0.000 0.988 104 Q CA 3.101 58.937 55.803 0.054 0.000 0.843 104 Q CB -0.219 28.529 28.738 0.017 0.000 0.908 104 Q HN 0.174 8.469 8.270 0.057 0.009 0.420 105 A N -1.447 121.443 122.820 0.117 0.000 1.859 105 A HA -0.508 nan 4.320 nan 0.000 0.218 105 A C 1.849 179.518 177.584 0.141 0.000 1.209 105 A CA 3.302 55.439 52.037 0.166 0.000 0.639 105 A CB -1.237 17.877 19.000 0.191 0.000 0.835 105 A HN -0.173 8.037 8.150 0.101 0.000 0.450 106 N N -3.408 115.367 118.700 0.124 0.000 2.037 106 N HA -0.412 nan 4.740 nan 0.000 0.196 106 N C 1.852 177.406 175.510 0.072 0.000 1.034 106 N CA 3.036 56.138 53.050 0.086 0.000 0.861 106 N CB 0.093 38.625 38.487 0.074 0.000 1.039 106 N HN -0.234 8.234 8.380 0.146 0.000 0.427 107 T N -0.277 114.321 114.554 0.074 0.000 2.708 107 T HA -0.189 nan 4.350 nan 0.000 0.266 107 T C 1.072 175.814 174.700 0.070 0.000 1.037 107 T CA 2.690 64.827 62.100 0.062 0.000 1.146 107 T CB 0.114 69.014 68.868 0.054 0.000 0.865 107 T HN -0.337 7.952 8.240 0.081 -0.001 0.435 108 K N 0.352 120.810 120.400 0.097 0.000 2.103 108 K HA -0.076 nan 4.320 nan 0.000 0.204 108 K C -0.252 176.429 176.600 0.135 0.000 1.052 108 K CA 2.298 58.660 56.287 0.125 0.000 0.945 108 K CB 1.552 34.154 32.500 0.169 0.000 0.722 108 K HN 0.197 8.405 8.250 0.106 0.106 0.443 109 c N -0.442 118.230 118.600 0.120 0.000 3.287 109 c HA 0.520 nan 4.570 nan 0.000 0.260 109 c C -1.606 172.501 174.090 0.028 0.000 1.133 109 c CA -2.349 54.010 56.329 0.051 0.000 1.402 109 c CB -1.503 41.008 42.510 0.003 0.000 1.832 109 c HN 0.247 8.555 8.230 0.129 0.000 0.509 110 P HA -0.142 nan 4.420 nan 0.000 0.226 110 P C -0.356 176.944 177.300 -0.001 0.000 1.153 110 P CA 1.970 65.080 63.100 0.017 0.000 0.777 110 P CB 0.325 32.035 31.700 0.016 0.000 0.794 111 D N -1.427 118.960 120.400 -0.021 0.000 2.349 111 D HA 0.080 nan 4.640 nan 0.000 0.214 111 D C -1.197 175.072 176.300 -0.051 0.000 1.063 111 D CA -0.532 53.447 54.000 -0.033 0.000 0.847 111 D CB -0.488 40.288 40.800 -0.040 0.000 0.933 111 D HN 0.012 8.317 8.370 -0.027 0.048 0.513 112 A N -0.540 122.247 122.820 -0.055 0.000 2.386 112 A HA 0.252 nan 4.320 nan 0.000 0.248 112 A C -0.141 177.422 177.584 -0.036 0.000 1.082 112 A CA 0.163 52.155 52.037 -0.074 0.000 0.789 112 A CB 0.610 19.569 19.000 -0.068 0.000 1.025 112 A HN -0.756 7.300 8.150 -0.036 0.073 0.490 113 T N 3.212 117.736 114.554 -0.051 0.000 2.779 113 T HA 0.377 nan 4.350 nan 0.000 0.280 113 T C -0.947 173.762 174.700 0.015 0.000 0.987 113 T CA 0.002 62.093 62.100 -0.015 0.000 0.966 113 T CB 0.865 69.716 68.868 -0.028 0.000 0.933 113 T HN 0.432 8.615 8.240 -0.094 0.000 0.442 114 L N 5.903 127.169 121.223 0.071 0.000 2.343 114 L HA 0.999 nan 4.340 nan 0.000 0.275 114 L C -1.408 175.574 176.870 0.187 0.000 1.056 114 L CA -1.014 53.911 54.840 0.142 0.000 0.804 114 L CB 1.448 43.617 42.059 0.184 0.000 1.203 114 L HN 0.456 8.725 8.230 0.064 0.000 0.440 115 I N -5.178 115.555 120.570 0.272 0.000 2.619 115 I HA 0.842 nan 4.170 nan 0.000 0.292 115 I C -2.193 174.209 176.117 0.474 0.000 1.100 115 I CA -1.722 59.799 61.300 0.367 0.000 1.043 115 I CB 2.952 41.174 38.000 0.370 0.000 1.239 115 I HN 0.847 9.230 8.210 0.288 0.000 0.420 116 A N 3.351 126.423 122.820 0.420 0.000 2.423 116 A HA 1.006 nan 4.320 nan 0.000 0.304 116 A C -2.093 175.720 177.584 0.381 0.000 1.104 116 A CA -2.208 50.002 52.037 0.287 0.000 0.757 116 A CB 3.396 22.558 19.000 0.270 0.000 1.313 116 A HN 0.202 8.587 8.150 0.392 0.000 0.423 117 G N -2.658 106.291 108.800 0.249 0.000 2.703 117 G HA2 0.653 nan 3.960 nan 0.000 0.294 117 G HA3 0.653 nan 3.960 nan 0.000 0.294 117 G C -2.788 172.247 174.900 0.226 0.000 1.451 117 G CA -0.005 45.369 45.100 0.457 0.000 0.869 117 G HN 0.140 8.412 8.290 -0.030 0.000 0.516 118 G N -1.311 107.620 108.800 0.218 0.000 2.703 118 G HA2 0.576 nan 3.960 nan 0.000 0.294 118 G HA3 0.576 nan 3.960 nan 0.000 0.294 118 G C -3.457 171.592 174.900 0.248 0.000 1.451 118 G CA 0.034 45.068 45.100 -0.110 0.000 0.869 118 G HN -0.315 8.173 8.290 0.329 0.000 0.516 119 Y N 3.035 123.332 120.300 -0.004 0.000 2.341 119 Y HA 0.558 nan 4.550 nan 0.000 0.338 119 Y C -0.828 175.123 175.900 0.085 0.000 0.965 119 Y CA -3.183 54.982 58.100 0.109 0.000 1.108 119 Y CB 2.245 40.763 38.460 0.097 0.000 1.180 119 Y HN -0.269 7.961 8.280 -0.084 0.000 0.458 120 S N 6.827 122.416 115.700 -0.184 0.000 4.157 120 S HA -0.595 nan 4.470 nan 0.000 0.552 120 S C 1.376 175.964 174.600 -0.020 0.000 1.867 120 S CA 3.260 61.352 58.200 -0.179 0.000 4.248 120 S CB -0.787 62.145 63.200 -0.448 0.000 0.222 120 S HN 0.566 8.933 8.310 0.094 0.000 0.457 121 Q N 3.222 123.004 119.800 -0.030 0.000 2.137 121 Q HA -0.134 nan 4.340 nan 0.000 0.198 121 Q C 2.056 178.101 176.000 0.076 0.000 0.960 121 Q CA 2.467 58.305 55.803 0.058 0.000 0.847 121 Q CB 0.062 28.855 28.738 0.092 0.000 0.915 121 Q HN 0.121 8.337 8.270 -0.089 0.000 0.448 122 G N -1.376 107.443 108.800 0.031 0.000 2.448 122 G HA2 -0.345 nan 3.960 nan 0.000 0.219 122 G HA3 -0.345 nan 3.960 nan 0.000 0.219 122 G C 0.158 174.996 174.900 -0.103 0.000 1.127 122 G CA 2.238 47.252 45.100 -0.143 0.000 0.766 122 G HN -0.331 7.982 8.290 0.038 0.000 0.552 123 A N 1.388 124.223 122.820 0.024 0.000 1.855 123 A HA -0.152 nan 4.320 nan 0.000 0.215 123 A C 1.638 179.331 177.584 0.182 0.000 1.191 123 A CA 2.516 54.619 52.037 0.109 0.000 0.613 123 A CB -0.812 18.343 19.000 0.258 0.000 0.829 123 A HN -0.277 7.754 8.150 0.041 0.144 0.442 124 A N -1.439 121.501 122.820 0.201 0.000 1.972 124 A HA -0.237 nan 4.320 nan 0.000 0.219 124 A C 1.883 179.514 177.584 0.079 0.000 1.169 124 A CA 2.728 54.868 52.037 0.171 0.000 0.635 124 A CB -0.694 18.348 19.000 0.069 0.000 0.810 124 A HN -0.648 7.597 8.150 0.159 0.000 0.446 125 L N -0.923 120.306 121.223 0.010 0.000 2.012 125 L HA -0.357 nan 4.340 nan 0.000 0.210 125 L C 1.894 178.727 176.870 -0.062 0.000 1.073 125 L CA 2.845 57.646 54.840 -0.065 0.000 0.748 125 L CB -0.713 41.202 42.059 -0.240 0.000 0.891 125 L HN 0.054 8.278 8.230 0.012 0.014 0.431 126 A N -1.552 121.226 122.820 -0.072 0.000 1.933 126 A HA -0.363 nan 4.320 nan 0.000 0.218 126 A C 1.886 179.453 177.584 -0.028 0.000 1.175 126 A CA 3.134 55.143 52.037 -0.046 0.000 0.628 126 A CB -1.051 17.907 19.000 -0.070 0.000 0.814 126 A HN 0.042 8.140 8.150 -0.086 0.000 0.444 127 A N -2.254 120.569 122.820 0.005 0.000 1.930 127 A HA -0.267 nan 4.320 nan 0.000 0.217 127 A C 1.855 179.452 177.584 0.021 0.000 1.175 127 A CA 2.777 54.827 52.037 0.022 0.000 0.627 127 A CB -0.655 18.455 19.000 0.183 0.000 0.815 127 A HN -0.085 8.016 8.150 0.046 0.077 0.443 128 A N -1.386 121.454 122.820 0.033 0.000 1.855 128 A HA -0.296 nan 4.320 nan 0.000 0.215 128 A C 2.202 179.797 177.584 0.020 0.000 1.191 128 A CA 3.032 55.085 52.037 0.025 0.000 0.613 128 A CB -0.610 18.404 19.000 0.024 0.000 0.829 128 A HN 0.136 8.234 8.150 0.041 0.077 0.442 129 S N -0.589 115.130 115.700 0.032 0.000 2.353 129 S HA -0.398 nan 4.470 nan 0.000 0.222 129 S C 2.149 176.773 174.600 0.040 0.000 1.035 129 S CA 4.288 62.537 58.200 0.082 0.000 1.025 129 S CB -0.251 63.056 63.200 0.178 0.000 0.902 129 S HN 0.042 8.365 8.310 0.021 0.000 0.440 130 I N 0.983 121.538 120.570 -0.026 0.000 2.179 130 I HA -0.526 nan 4.170 nan 0.000 0.242 130 I C 1.389 177.440 176.117 -0.110 0.000 1.088 130 I CA 3.828 65.014 61.300 -0.190 0.000 1.357 130 I CB -0.236 37.549 38.000 -0.359 0.000 1.051 130 I HN -0.271 7.940 8.210 0.002 0.000 0.409 131 E N -1.797 118.374 120.200 -0.049 0.000 2.267 131 E HA -0.349 nan 4.350 nan 0.000 0.197 131 E C 1.226 177.824 176.600 -0.003 0.000 0.998 131 E CA 2.818 59.214 56.400 -0.006 0.000 0.830 131 E CB -0.196 29.515 29.700 0.017 0.000 0.751 131 E HN -0.069 8.156 8.360 -0.041 0.110 0.491 132 D N -2.336 118.060 120.400 -0.007 0.000 2.392 132 D HA 0.002 nan 4.640 nan 0.000 0.206 132 D C 0.488 176.785 176.300 -0.007 0.000 1.046 132 D CA 0.320 54.321 54.000 0.002 0.000 0.865 132 D CB 0.872 41.681 40.800 0.015 0.000 0.969 132 D HN -0.565 7.637 8.370 -0.010 0.162 0.509 133 L N 0.755 121.957 121.223 -0.036 0.000 2.483 133 L HA -0.095 nan 4.340 nan 0.000 0.275 133 L C -0.795 176.051 176.870 -0.040 0.000 1.220 133 L CA -0.117 54.689 54.840 -0.057 0.000 0.833 133 L CB 1.043 42.996 42.059 -0.176 0.000 1.102 133 L HN -0.577 7.501 8.230 -0.056 0.118 0.490 134 D N 0.956 121.340 120.400 -0.027 0.000 2.424 134 D HA -0.043 nan 4.640 nan 0.000 0.244 134 D C 1.228 177.514 176.300 -0.023 0.000 1.134 134 D CA 0.735 54.726 54.000 -0.015 0.000 0.881 134 D CB 1.086 41.884 40.800 -0.004 0.000 1.191 134 D HN 0.136 8.493 8.370 -0.022 0.000 0.445 135 S N 7.104 122.797 115.700 -0.012 0.000 2.390 135 S HA -0.416 nan 4.470 nan 0.000 0.234 135 S C 1.736 176.329 174.600 -0.013 0.000 1.063 135 S CA 3.953 62.148 58.200 -0.009 0.000 1.108 135 S CB -0.292 62.906 63.200 -0.003 0.000 0.975 135 S HN 0.547 8.853 8.310 -0.007 0.000 0.442 136 A N -0.786 122.028 122.820 -0.010 0.000 2.139 136 A HA -0.186 nan 4.320 nan 0.000 0.221 136 A C 1.365 178.941 177.584 -0.013 0.000 1.159 136 A CA 2.340 54.372 52.037 -0.008 0.000 0.662 136 A CB -0.594 18.404 19.000 -0.002 0.000 0.796 136 A HN -0.494 7.853 8.150 -0.007 -0.201 0.463 137 I N -5.814 114.739 120.570 -0.029 0.000 4.139 137 I HA 0.004 nan 4.170 nan 0.000 0.320 137 I C 0.814 176.872 176.117 -0.099 0.000 1.290 137 I CA 0.596 61.865 61.300 -0.052 0.000 1.253 137 I CB 0.617 38.585 38.000 -0.052 0.000 1.122 137 I HN -0.159 7.926 8.210 -0.032 0.106 0.421 138 R N 0.859 121.311 120.500 -0.078 0.000 2.092 138 R HA -0.317 nan 4.340 nan 0.000 0.231 138 R C 2.253 178.572 176.300 0.031 0.000 1.119 138 R CA 3.757 59.830 56.100 -0.046 0.000 0.970 138 R CB -0.141 30.169 30.300 0.017 0.000 0.864 138 R HN -0.248 7.874 8.270 -0.056 0.114 0.440 139 D N -0.283 120.121 120.400 0.007 0.000 2.149 139 D HA -0.287 nan 4.640 nan 0.000 0.194 139 D C 1.603 177.910 176.300 0.011 0.000 1.001 139 D CA 3.650 57.652 54.000 0.003 0.000 0.849 139 D CB -0.638 40.158 40.800 -0.007 0.000 0.939 139 D HN 0.186 8.552 8.370 -0.007 -0.001 0.449 140 K N -2.934 117.471 120.400 0.008 0.000 2.504 140 K HA -0.162 nan 4.320 nan 0.000 0.195 140 K C 0.133 176.762 176.600 0.049 0.000 1.036 140 K CA 0.876 57.174 56.287 0.019 0.000 0.984 140 K CB -0.078 32.431 32.500 0.017 0.000 0.788 140 K HN -0.109 8.026 8.250 -0.006 0.112 0.488 141 I N 0.576 121.189 120.570 0.072 0.000 2.372 141 I HA -0.098 nan 4.170 nan 0.000 0.298 141 I C 0.781 177.015 176.117 0.195 0.000 1.137 141 I CA -0.735 60.653 61.300 0.147 0.000 1.314 141 I CB -2.324 35.771 38.000 0.159 0.000 1.444 141 I HN 0.098 8.154 8.210 0.060 0.189 0.541 142 A N 9.459 132.366 122.820 0.145 0.000 1.883 142 A HA -0.166 nan 4.320 nan 0.000 0.217 142 A C -0.861 176.808 177.584 0.143 0.000 1.186 142 A CA 2.977 55.075 52.037 0.101 0.000 0.624 142 A CB 0.434 19.479 19.000 0.074 0.000 0.822 142 A HN 1.071 9.300 8.150 0.131 0.000 0.444 143 G N -7.048 101.911 108.800 0.264 0.000 2.755 143 G HA2 0.160 nan 3.960 nan 0.000 0.297 143 G HA3 0.160 nan 3.960 nan 0.000 0.297 143 G C -2.798 172.388 174.900 0.478 0.000 1.441 143 G CA 0.136 45.488 45.100 0.420 0.000 0.964 143 G HN -0.786 7.666 8.290 0.271 0.000 0.540 144 T N 4.549 119.391 114.554 0.480 0.000 2.809 144 T HA 0.697 nan 4.350 nan 0.000 0.284 144 T C -0.739 174.026 174.700 0.109 0.000 0.992 144 T CA -0.669 61.587 62.100 0.260 0.000 0.957 144 T CB 1.012 69.915 68.868 0.058 0.000 0.942 144 T HN -0.010 8.574 8.240 0.572 0.000 0.439 145 V N 1.875 121.853 119.914 0.107 0.000 2.617 145 V HA 1.052 nan 4.120 nan 0.000 0.298 145 V C -1.943 174.081 176.094 -0.117 0.000 1.048 145 V CA -2.954 59.298 62.300 -0.081 0.000 0.964 145 V CB 1.055 32.866 31.823 -0.020 0.000 1.004 145 V HN 0.423 8.763 8.190 0.250 0.000 0.466 146 L N 1.848 122.909 121.223 -0.270 0.000 2.491 146 L HA 0.620 nan 4.340 nan 0.000 0.267 146 L C -1.000 175.757 176.870 -0.187 0.000 0.971 146 L CA -0.779 53.941 54.840 -0.199 0.000 0.857 146 L CB 2.699 44.534 42.059 -0.374 0.000 1.226 146 L HN -0.135 7.905 8.230 -0.317 0.000 0.408 147 F N 1.131 121.115 119.950 0.057 0.000 2.399 147 F HA 0.438 nan 4.527 nan 0.000 0.334 147 F C 0.905 176.566 175.800 -0.231 0.000 1.097 147 F CA -1.201 56.661 58.000 -0.229 0.000 1.076 147 F CB 0.736 39.485 39.000 -0.419 0.000 1.162 147 F HN 0.284 8.816 8.300 0.388 0.000 0.495 148 G N 2.171 110.734 108.800 -0.394 0.000 2.334 148 G HA2 -0.521 nan 3.960 nan 0.000 0.279 148 G HA3 -0.521 nan 3.960 nan 0.000 0.279 148 G C -1.045 173.981 174.900 0.209 0.000 0.918 148 G CA 0.661 45.737 45.100 -0.040 0.000 1.314 148 G HN 0.357 8.152 8.290 -0.824 0.000 0.463 149 Y N 3.433 123.774 120.300 0.069 0.000 2.640 149 Y HA -0.025 nan 4.550 nan 0.000 0.355 149 Y C 0.354 176.298 175.900 0.074 0.000 1.088 149 Y CA -3.104 55.031 58.100 0.058 0.000 1.443 149 Y CB -0.455 38.022 38.460 0.029 0.000 1.224 149 Y HN -0.739 7.721 8.280 0.300 0.000 0.516 150 T N 4.218 118.777 114.554 0.008 0.000 2.869 150 T HA -0.310 nan 4.350 nan 0.000 0.270 150 T C 0.068 174.590 174.700 -0.296 0.000 1.082 150 T CA 2.345 64.388 62.100 -0.094 0.000 1.123 150 T CB -0.437 68.411 68.868 -0.032 0.000 0.856 150 T HN -0.135 8.188 8.240 0.139 0.000 0.499 151 K N -3.294 116.664 120.400 -0.735 0.000 2.514 151 K HA 0.265 nan 4.320 nan 0.000 0.207 151 K C -0.056 176.090 176.600 -0.757 0.000 1.035 151 K CA -1.761 54.126 56.287 -0.668 0.000 1.113 151 K CB -1.104 31.110 32.500 -0.478 0.000 0.846 151 K HN -0.356 7.178 8.250 -1.135 0.035 0.491 152 N N 2.452 120.727 118.700 -0.708 0.000 2.069 152 N HA -0.359 nan 4.740 nan 0.000 0.191 152 N C 1.586 177.065 175.510 -0.052 0.000 1.031 152 N CA 3.984 56.934 53.050 -0.166 0.000 0.852 152 N CB -0.016 38.516 38.487 0.075 0.000 1.018 152 N HN 0.117 7.945 8.380 -0.643 0.166 0.423 153 L N -1.950 119.232 121.223 -0.068 0.000 1.973 153 L HA -0.347 nan 4.340 nan 0.000 0.208 153 L C 1.883 178.733 176.870 -0.033 0.000 1.073 153 L CA 3.768 58.591 54.840 -0.027 0.000 0.746 153 L CB -0.434 41.612 42.059 -0.022 0.000 0.891 153 L HN -0.408 7.764 8.230 -0.096 0.000 0.433 154 Q N -1.666 118.096 119.800 -0.062 0.000 2.197 154 Q HA -0.364 nan 4.340 nan 0.000 0.207 154 Q C 1.336 177.319 176.000 -0.029 0.000 0.984 154 Q CA 2.921 58.695 55.803 -0.048 0.000 0.869 154 Q CB -0.503 28.196 28.738 -0.065 0.000 0.906 154 Q HN 0.205 8.422 8.270 -0.089 0.000 0.426 155 N N -3.469 115.209 118.700 -0.036 0.000 2.270 155 N HA 0.113 nan 4.740 nan 0.000 0.198 155 N C -1.147 174.406 175.510 0.072 0.000 1.117 155 N CA -0.624 52.444 53.050 0.030 0.000 0.845 155 N CB 0.499 39.029 38.487 0.072 0.000 0.980 155 N HN -0.034 8.165 8.380 -0.088 0.128 0.486 156 R N -1.579 118.951 120.500 0.050 0.000 3.531 156 R HA -0.402 nan 4.340 nan 0.000 0.280 156 R C 0.295 176.647 176.300 0.087 0.000 1.130 156 R CA 0.525 56.658 56.100 0.056 0.000 0.757 156 R CB -2.126 28.201 30.300 0.046 0.000 1.218 156 R HN 0.115 8.235 8.270 0.024 0.164 0.454 157 G N -3.766 105.116 108.800 0.136 0.000 2.200 157 G HA2 -0.487 nan 3.960 nan 0.000 0.268 157 G HA3 -0.487 nan 3.960 nan 0.000 0.268 157 G C -1.487 173.501 174.900 0.148 0.000 0.986 157 G CA 0.939 46.147 45.100 0.179 0.000 0.677 157 G HN 0.536 8.780 8.290 0.124 0.121 0.532 158 R N -1.144 119.449 120.500 0.154 0.000 2.730 158 R HA 0.407 nan 4.340 nan 0.000 0.228 158 R C -1.590 174.801 176.300 0.151 0.000 1.312 158 R CA -1.930 54.235 56.100 0.109 0.000 1.093 158 R CB 2.806 33.159 30.300 0.089 0.000 1.583 158 R HN -0.707 7.585 8.270 0.165 0.077 0.535 159 I N 0.988 121.636 120.570 0.129 0.000 2.447 159 I HA 0.379 nan 4.170 nan 0.000 0.287 159 I C -2.443 173.758 176.117 0.140 0.000 1.023 159 I CA -3.392 57.980 61.300 0.119 0.000 1.083 159 I CB 2.987 41.015 38.000 0.047 0.000 1.245 159 I HN 0.337 8.632 8.210 0.142 0.000 0.434 160 P HA -0.051 nan 4.420 nan 0.000 0.269 160 P C -1.175 176.188 177.300 0.105 0.000 1.215 160 P CA 0.371 63.526 63.100 0.093 0.000 0.780 160 P CB 0.276 32.016 31.700 0.067 0.000 0.898 161 N N -4.048 114.706 118.700 0.091 0.000 2.778 161 N HA -0.418 nan 4.740 nan 0.000 0.249 161 N C -2.059 173.544 175.510 0.155 0.000 1.069 161 N CA 1.401 54.504 53.050 0.089 0.000 0.831 161 N CB -1.134 37.393 38.487 0.066 0.000 1.142 161 N HN 0.305 8.728 8.380 0.072 0.000 0.573 162 Y N -0.145 120.150 120.300 -0.009 0.000 2.406 162 Y HA 0.286 nan 4.550 nan 0.000 0.340 162 Y C -2.776 173.123 175.900 -0.002 0.000 0.975 162 Y CA -3.098 54.995 58.100 -0.013 0.000 1.056 162 Y CB 3.025 41.474 38.460 -0.017 0.000 1.210 162 Y HN -0.775 7.566 8.280 0.195 0.056 0.448 163 P HA 0.084 nan 4.420 nan 0.000 0.271 163 P C -0.201 176.989 177.300 -0.183 0.000 1.226 163 P CA 0.068 63.024 63.100 -0.241 0.000 0.765 163 P CB 0.665 32.209 31.700 -0.260 0.000 0.835 164 A N 6.836 129.618 122.820 -0.063 0.000 1.958 164 A HA -0.366 nan 4.320 nan 0.000 0.221 164 A C 1.882 179.471 177.584 0.008 0.000 1.178 164 A CA 3.064 55.093 52.037 -0.013 0.000 0.642 164 A CB -0.721 18.278 19.000 -0.002 0.000 0.816 164 A HN 0.628 8.748 8.150 -0.049 0.000 0.453 165 D N -2.653 117.740 120.400 -0.012 0.000 2.190 165 D HA -0.309 nan 4.640 nan 0.000 0.200 165 D C 2.038 178.395 176.300 0.095 0.000 0.992 165 D CA 2.751 56.765 54.000 0.023 0.000 0.854 165 D CB -1.262 39.522 40.800 -0.026 0.000 0.936 165 D HN 0.374 8.707 8.370 -0.039 0.014 0.462 166 R N -2.571 117.951 120.500 0.036 0.000 2.246 166 R HA 0.046 nan 4.340 nan 0.000 0.199 166 R C 0.066 176.639 176.300 0.455 0.000 0.984 166 R CA 0.712 56.901 56.100 0.148 0.000 1.015 166 R CB 0.578 30.791 30.300 -0.145 0.000 0.930 166 R HN -0.235 7.856 8.270 -0.084 0.129 0.475 167 T N 1.518 116.229 114.554 0.260 0.000 2.780 167 T HA 0.288 nan 4.350 nan 0.000 0.294 167 T C -0.836 173.729 174.700 -0.225 0.000 0.949 167 T CA 0.480 62.642 62.100 0.103 0.000 1.074 167 T CB 0.251 69.164 68.868 0.074 0.000 0.910 167 T HN -0.567 7.584 8.240 0.140 0.173 0.501 168 K N 7.760 127.782 120.400 -0.630 0.000 2.579 168 K HA 0.306 nan 4.320 nan 0.000 0.225 168 K C -1.766 174.353 176.600 -0.800 0.000 0.992 168 K CA -1.773 53.919 56.287 -0.993 0.000 1.018 168 K CB 1.281 32.572 32.500 -2.016 0.000 1.249 168 K HN 0.410 8.369 8.250 -0.485 0.000 0.489 169 V N 6.315 125.864 119.914 -0.607 0.000 2.405 169 V HA 0.209 nan 4.120 nan 0.000 0.264 169 V C -0.498 175.286 176.094 -0.515 0.000 1.048 169 V CA -0.001 62.026 62.300 -0.454 0.000 0.966 169 V CB -1.085 30.603 31.823 -0.225 0.000 1.015 169 V HN 0.269 8.161 8.190 -0.497 0.000 0.477 170 F N 8.174 127.991 119.950 -0.220 0.000 2.404 170 F HA 0.165 nan 4.527 nan 0.000 0.358 170 F C -1.145 174.783 175.800 0.214 0.000 1.120 170 F CA -0.884 57.112 58.000 -0.007 0.000 1.144 170 F CB 0.954 39.948 39.000 -0.009 0.000 1.133 170 F HN 0.878 8.979 8.300 -0.147 0.111 0.495 171 c N 5.914 124.758 118.600 0.406 0.000 2.919 171 c HA 0.171 nan 4.570 nan 0.000 0.337 171 c C -1.124 173.152 174.090 0.310 0.000 1.039 171 c CA -1.605 54.980 56.329 0.425 0.000 1.373 171 c CB 0.901 43.559 42.510 0.246 0.000 1.843 171 c HN 0.575 8.969 8.230 0.273 0.000 0.493 172 K N 4.248 124.814 120.400 0.278 0.000 2.276 172 K HA 0.027 nan 4.320 nan 0.000 0.259 172 K C 0.327 176.975 176.600 0.080 0.000 1.001 172 K CA -0.012 56.306 56.287 0.052 0.000 0.927 172 K CB 0.706 33.086 32.500 -0.199 0.000 0.969 172 K HN -0.032 8.497 8.250 0.464 0.000 0.490 173 T N 1.152 115.731 114.554 0.042 0.000 2.870 173 T HA -0.077 nan 4.350 nan 0.000 0.300 173 T C 0.820 175.548 174.700 0.047 0.000 0.989 173 T CA 1.821 63.948 62.100 0.046 0.000 1.139 173 T CB -0.230 68.656 68.868 0.029 0.000 0.920 173 T HN 0.101 8.351 8.240 0.017 0.000 0.537 174 G N 7.332 116.168 108.800 0.059 0.000 2.148 174 G HA2 -0.361 nan 3.960 nan 0.000 0.254 174 G HA3 -0.361 nan 3.960 nan 0.000 0.254 174 G C -1.204 173.747 174.900 0.085 0.000 0.981 174 G CA -0.166 44.969 45.100 0.059 0.000 0.670 174 G HN 0.476 8.804 8.290 0.063 0.000 0.528 175 D N 1.031 121.503 120.400 0.120 0.000 2.479 175 D HA 0.225 nan 4.640 nan 0.000 0.218 175 D C 0.653 177.061 176.300 0.181 0.000 1.131 175 D CA -2.186 51.931 54.000 0.195 0.000 0.916 175 D CB -0.426 40.535 40.800 0.269 0.000 1.022 175 D HN -0.640 7.747 8.370 0.114 0.052 0.515 176 L N 4.401 125.704 121.223 0.132 0.000 2.197 176 L HA -0.341 nan 4.340 nan 0.000 0.215 176 L C 1.629 178.552 176.870 0.089 0.000 1.095 176 L CA 2.598 57.491 54.840 0.088 0.000 0.764 176 L CB -1.032 41.059 42.059 0.054 0.000 0.897 176 L HN 0.064 8.367 8.230 0.122 0.000 0.436 177 V N -6.040 113.955 119.914 0.135 0.000 2.970 177 V HA -0.135 nan 4.120 nan 0.000 0.260 177 V C 2.129 178.277 176.094 0.091 0.000 1.100 177 V CA 2.517 64.881 62.300 0.106 0.000 1.122 177 V CB -1.333 30.572 31.823 0.137 0.000 0.721 177 V HN -0.449 7.969 8.190 0.198 -0.109 0.483 178 c N -1.155 117.524 118.600 0.132 0.000 2.514 178 c HA 0.034 nan 4.570 nan 0.000 0.271 178 c C 0.801 174.925 174.090 0.057 0.000 1.399 178 c CA 1.647 58.040 56.329 0.105 0.000 1.765 178 c CB -1.344 41.263 42.510 0.162 0.000 1.893 178 c HN -0.280 8.022 8.230 0.175 0.033 0.531 179 T N -3.275 111.311 114.554 0.055 0.000 3.122 179 T HA 0.167 nan 4.350 nan 0.000 0.250 179 T C 0.802 175.510 174.700 0.012 0.000 1.067 179 T CA -0.194 61.926 62.100 0.034 0.000 0.966 179 T CB -0.339 68.554 68.868 0.041 0.000 1.002 179 T HN -0.407 7.708 8.240 0.072 0.168 0.542 180 G N 1.377 110.176 108.800 -0.002 0.000 2.140 180 G HA2 -0.283 nan 3.960 nan 0.000 0.211 180 G HA3 -0.283 nan 3.960 nan 0.000 0.211 180 G C -1.092 173.800 174.900 -0.013 0.000 1.013 180 G CA -0.090 45.000 45.100 -0.018 0.000 0.705 180 G HN -0.356 7.875 8.290 0.001 0.059 0.508 181 S N -0.574 115.123 115.700 -0.005 0.000 2.841 181 S HA 0.374 nan 4.470 nan 0.000 0.318 181 S C -0.645 173.946 174.600 -0.015 0.000 1.127 181 S CA -1.670 56.525 58.200 -0.008 0.000 0.883 181 S CB 1.573 64.774 63.200 0.001 0.000 1.271 181 S HN -0.584 7.729 8.310 0.004 0.000 0.567 182 L N -0.507 120.702 121.223 -0.023 0.000 3.259 182 L HA 0.252 nan 4.340 nan 0.000 0.292 182 L C -0.023 176.813 176.870 -0.056 0.000 1.219 182 L CA -0.477 54.338 54.840 -0.042 0.000 1.035 182 L CB 1.424 43.458 42.059 -0.042 0.000 1.424 182 L HN 0.202 8.421 8.230 -0.018 0.000 0.603 183 I N 2.047 122.595 120.570 -0.036 0.000 2.483 183 I HA -0.168 nan 4.170 nan 0.000 0.291 183 I C -0.520 175.565 176.117 -0.054 0.000 1.112 183 I CA 0.708 61.987 61.300 -0.035 0.000 1.350 183 I CB -0.720 37.274 38.000 -0.010 0.000 1.419 183 I HN -0.706 7.492 8.210 -0.020 0.000 0.523 184 V N 9.862 129.715 119.914 -0.102 0.000 2.287 184 V HA -0.035 nan 4.120 nan 0.000 0.246 184 V C -0.304 175.771 176.094 -0.031 0.000 1.165 184 V CA -0.072 62.128 62.300 -0.167 0.000 1.088 184 V CB -1.697 29.953 31.823 -0.289 0.000 1.242 184 V HN 0.426 8.559 8.190 -0.094 0.000 0.497 185 A N 8.075 130.917 122.820 0.037 0.000 2.257 185 A HA 0.273 nan 4.320 nan 0.000 0.289 185 A C 0.397 178.049 177.584 0.113 0.000 1.095 185 A CA -1.040 51.036 52.037 0.065 0.000 0.836 185 A CB 1.448 20.484 19.000 0.060 0.000 1.111 185 A HN -0.139 8.037 8.150 0.043 0.000 0.497 186 A N -0.044 122.827 122.820 0.086 0.000 1.896 186 A HA -0.202 nan 4.320 nan 0.000 0.220 186 A C -0.160 177.482 177.584 0.097 0.000 1.206 186 A CA 4.141 56.230 52.037 0.086 0.000 0.647 186 A CB -2.629 16.401 19.000 0.050 0.000 0.828 186 A HN 0.699 8.886 8.150 0.062 0.000 0.455 187 P HA -0.209 nan 4.420 nan 0.000 0.224 187 P C 1.056 178.385 177.300 0.048 0.000 1.142 187 P CA 2.014 65.127 63.100 0.021 0.000 0.778 187 P CB -0.681 31.034 31.700 0.025 0.000 0.764 188 H N 0.491 119.639 119.070 0.129 0.000 2.436 188 H HA -0.129 nan 4.556 nan 0.000 0.294 188 H C 0.997 176.565 175.328 0.400 0.000 1.048 188 H CA 3.468 59.716 56.048 0.333 0.000 1.353 188 H CB 0.749 30.678 29.762 0.278 0.000 1.414 188 H HN -0.046 8.228 8.280 0.288 0.179 0.536 189 L N -3.117 118.313 121.223 0.345 0.000 2.672 189 L HA 0.083 nan 4.340 nan 0.000 0.236 189 L C -0.266 176.659 176.870 0.091 0.000 1.186 189 L CA -1.445 53.554 54.840 0.266 0.000 0.977 189 L CB -2.066 40.112 42.059 0.198 0.000 1.203 189 L HN -0.331 7.958 8.230 0.281 0.109 0.448 190 A N -1.989 120.821 122.820 -0.017 0.000 2.676 190 A HA 0.296 nan 4.320 nan 0.000 0.297 190 A C -0.345 177.074 177.584 -0.275 0.000 1.132 190 A CA -0.050 51.897 52.037 -0.150 0.000 0.972 190 A CB 0.497 19.402 19.000 -0.157 0.000 1.197 190 A HN -0.844 7.182 8.150 -0.023 0.110 0.524 191 Y N -2.565 117.644 120.300 -0.151 0.000 2.532 191 Y HA 0.031 nan 4.550 nan 0.000 0.283 191 Y C 0.878 176.613 175.900 -0.276 0.000 1.181 191 Y CA -0.666 57.329 58.100 -0.175 0.000 1.256 191 Y CB -0.307 38.022 38.460 -0.218 0.000 1.112 191 Y HN -0.054 8.246 8.280 0.033 0.000 0.521 192 G N 0.815 109.544 108.800 -0.117 0.000 2.422 192 G HA2 -0.233 nan 3.960 nan 0.000 0.218 192 G HA3 -0.233 nan 3.960 nan 0.000 0.218 192 G C -1.148 173.680 174.900 -0.121 0.000 1.146 192 G CA 1.698 46.708 45.100 -0.151 0.000 0.769 192 G HN 0.654 8.803 8.290 -0.102 0.080 0.547 193 P HA -0.017 nan 4.420 nan 0.000 0.219 193 P C 0.534 177.807 177.300 -0.046 0.000 1.154 193 P CA 1.674 64.743 63.100 -0.051 0.000 0.826 193 P CB -0.054 31.628 31.700 -0.030 0.000 0.795 194 D N -1.580 118.800 120.400 -0.034 0.000 2.117 194 D HA -0.338 nan 4.640 nan 0.000 0.197 194 D C 1.707 177.919 176.300 -0.147 0.000 0.987 194 D CA 4.216 58.163 54.000 -0.089 0.000 0.829 194 D CB -0.841 39.898 40.800 -0.102 0.000 0.961 194 D HN -0.005 8.357 8.370 -0.014 0.000 0.460 195 A N -1.696 121.056 122.820 -0.113 0.000 2.015 195 A HA -0.190 nan 4.320 nan 0.000 0.219 195 A C 0.964 178.473 177.584 -0.125 0.000 1.163 195 A CA 2.439 54.379 52.037 -0.162 0.000 0.646 195 A CB -0.526 18.152 19.000 -0.537 0.000 0.806 195 A HN -0.472 7.586 8.150 -0.145 0.005 0.448 196 E N -2.422 117.712 120.200 -0.109 0.000 2.371 196 E HA -0.103 nan 4.350 nan 0.000 0.194 196 E C 0.378 176.951 176.600 -0.045 0.000 1.012 196 E CA 1.157 57.510 56.400 -0.078 0.000 0.860 196 E CB 0.449 30.109 29.700 -0.068 0.000 0.811 196 E HN -0.589 7.573 8.360 -0.114 0.130 0.502 197 G N -2.063 106.720 108.800 -0.028 0.000 2.704 197 G HA2 0.327 nan 3.960 nan 0.000 0.151 197 G HA3 0.327 nan 3.960 nan 0.000 0.151 197 G C -2.042 172.886 174.900 0.046 0.000 1.372 197 G CA 0.792 45.895 45.100 0.005 0.000 0.765 197 G HN -0.545 7.567 8.290 -0.041 0.153 0.680 198 P HA -0.240 nan 4.420 nan 0.000 0.217 198 P C 1.113 178.565 177.300 0.254 0.000 1.151 198 P CA 2.618 65.830 63.100 0.187 0.000 0.849 198 P CB -0.240 31.634 31.700 0.291 0.000 0.787 199 A N -1.739 121.143 122.820 0.103 0.000 1.858 199 A HA -0.116 nan 4.320 nan 0.000 0.216 199 A C -0.536 177.149 177.584 0.168 0.000 1.190 199 A CA 4.651 56.753 52.037 0.107 0.000 0.617 199 A CB -2.504 16.433 19.000 -0.106 0.000 0.827 199 A HN 0.253 8.361 8.150 -0.048 0.013 0.443 200 P HA -0.194 nan 4.420 nan 0.000 0.219 200 P C 1.439 178.793 177.300 0.090 0.000 1.150 200 P CA 2.507 65.634 63.100 0.044 0.000 0.814 200 P CB -0.528 31.159 31.700 -0.022 0.000 0.787 201 E N -0.839 119.422 120.200 0.102 0.000 2.065 201 E HA -0.382 nan 4.350 nan 0.000 0.201 201 E C 1.995 178.683 176.600 0.146 0.000 1.016 201 E CA 3.476 59.934 56.400 0.096 0.000 0.818 201 E CB -0.276 29.491 29.700 0.112 0.000 0.749 201 E HN -0.354 8.055 8.360 0.093 0.006 0.453 202 F N -0.120 119.874 119.950 0.074 0.000 2.134 202 F HA -0.299 nan 4.527 nan 0.000 0.299 202 F C 1.708 177.553 175.800 0.075 0.000 1.097 202 F CA 3.384 61.430 58.000 0.077 0.000 1.264 202 F CB 0.191 39.257 39.000 0.110 0.000 1.001 202 F HN -0.373 8.155 8.300 0.380 0.000 0.479 203 L N -0.968 120.436 121.223 0.301 0.000 2.027 203 L HA -0.447 nan 4.340 nan 0.000 0.206 203 L C 2.099 179.043 176.870 0.124 0.000 1.074 203 L CA 3.449 58.416 54.840 0.212 0.000 0.745 203 L CB -0.119 42.056 42.059 0.193 0.000 0.898 203 L HN -0.591 7.754 8.230 0.342 0.090 0.433 204 I N -2.039 118.592 120.570 0.103 0.000 2.286 204 I HA -0.595 nan 4.170 nan 0.000 0.248 204 I C 1.933 178.056 176.117 0.010 0.000 1.115 204 I CA 4.146 65.490 61.300 0.072 0.000 1.392 204 I CB -0.560 37.378 38.000 -0.102 0.000 1.065 204 I HN 0.492 8.756 8.210 0.089 0.000 0.418 205 E N 0.819 120.989 120.200 -0.051 0.000 2.017 205 E HA -0.417 nan 4.350 nan 0.000 0.193 205 E C 2.177 178.705 176.600 -0.119 0.000 0.997 205 E CA 3.551 59.890 56.400 -0.102 0.000 0.804 205 E CB -0.163 29.443 29.700 -0.156 0.000 0.757 205 E HN -0.455 7.870 8.360 -0.040 0.011 0.448 206 K N -1.485 118.788 120.400 -0.211 0.000 2.089 206 K HA -0.342 nan 4.320 nan 0.000 0.210 206 K C 2.883 179.455 176.600 -0.047 0.000 1.048 206 K CA 2.585 58.752 56.287 -0.200 0.000 0.926 206 K CB -0.529 31.797 32.500 -0.290 0.000 0.714 206 K HN -0.258 7.822 8.250 -0.284 0.000 0.448 207 V N -0.913 119.027 119.914 0.044 0.000 2.261 207 V HA -0.423 nan 4.120 nan 0.000 0.246 207 V C 2.025 178.163 176.094 0.073 0.000 1.047 207 V CA 4.212 66.572 62.300 0.101 0.000 1.015 207 V CB -0.492 31.504 31.823 0.287 0.000 0.642 207 V HN -0.044 8.174 8.190 0.067 0.012 0.446 208 R N -1.404 119.137 120.500 0.069 0.000 2.159 208 R HA -0.362 nan 4.340 nan 0.000 0.237 208 R C 2.398 178.694 176.300 -0.006 0.000 1.131 208 R CA 3.344 59.461 56.100 0.029 0.000 0.982 208 R CB -0.347 29.952 30.300 -0.001 0.000 0.868 208 R HN -0.225 8.031 8.270 0.078 0.061 0.453 209 A N -1.699 121.103 122.820 -0.030 0.000 2.208 209 A HA -0.024 nan 4.320 nan 0.000 0.209 209 A C 0.958 178.524 177.584 -0.029 0.000 1.161 209 A CA 2.135 54.148 52.037 -0.040 0.000 0.782 209 A CB -0.331 18.630 19.000 -0.066 0.000 0.816 209 A HN -0.257 7.747 8.150 -0.041 0.121 0.477 210 V N -6.878 113.026 119.914 -0.017 0.000 3.379 210 V HA 0.162 nan 4.120 nan 0.000 0.249 210 V C 1.240 177.331 176.094 -0.005 0.000 1.184 210 V CA 0.994 63.286 62.300 -0.013 0.000 1.106 210 V CB 0.371 32.188 31.823 -0.009 0.000 0.826 210 V HN -0.047 7.981 8.190 -0.009 0.156 0.465 211 R N -1.124 119.380 120.500 0.006 0.000 2.167 211 R HA 0.171 nan 4.340 nan 0.000 0.201 211 R C 1.034 177.340 176.300 0.009 0.000 1.024 211 R CA 0.517 56.624 56.100 0.010 0.000 1.053 211 R CB 1.576 31.892 30.300 0.027 0.000 0.987 211 R HN 0.008 8.285 8.270 0.013 0.000 0.493 212 G N -1.016 107.790 108.800 0.010 0.000 2.588 212 G HA2 -0.391 nan 3.960 nan 0.000 0.273 212 G HA3 -0.391 nan 3.960 nan 0.000 0.273 212 G C -0.134 174.773 174.900 0.012 0.000 1.211 212 G CA -0.207 44.895 45.100 0.003 0.000 0.958 212 G HN -0.104 8.074 8.290 0.010 0.119 0.543 213 S N 0.000 115.705 115.700 0.008 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.206 58.200 0.010 0.000 1.107 213 S CB 0.000 63.206 63.200 0.010 0.000 0.593 213 S HN 0.000 8.312 8.310 0.004 0.000 0.517