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 1v9s_1_A DATA FIRST_RESID 2 DATA SEQUENCE RITLVDHPLV QHKLAHLRDK RTGPKDFREL AEEVAXLXAY EAXRDLELEE DATA SEQUENCE TTVETPIAPA RVKVLSGKKL ALVAILRAGL VXVEGILKLV PHARVGHIGL DATA SEQUENCE YXXXXXXXXX QYYIKLPPDI AERRAFLLDP XLATGGSASL ALSLLKERGA DATA SEQUENCE TGVKLXAILA APEGLERIAK DHPDTEVVVA AIDERLNDHG YIVPGLGDAG DATA SEQUENCE DRIYGTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.315 176.300 0.024 0.000 0.893 2 R CA 0.000 56.112 56.100 0.019 0.000 0.921 2 R CB 0.000 30.311 30.300 0.018 0.000 0.687 3 I N 3.907 124.493 120.570 0.026 0.000 2.382 3 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 3 I C -0.344 175.793 176.117 0.033 0.000 1.007 3 I CA -0.638 60.680 61.300 0.030 0.000 1.142 3 I CB 2.198 40.214 38.000 0.028 0.000 1.289 3 I HN 0.506 nan 8.210 nan 0.000 0.453 4 T N 7.428 122.006 114.554 0.039 0.000 2.743 4 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 4 T C -0.223 174.505 174.700 0.047 0.000 0.972 4 T CA -0.288 61.838 62.100 0.044 0.000 0.967 4 T CB 1.017 69.917 68.868 0.053 0.000 0.926 4 T HN 0.352 nan 8.240 nan 0.000 0.459 5 L N 5.310 126.559 121.223 0.043 0.000 2.257 5 L HA 0.494 4.834 4.340 -0.000 0.000 0.290 5 L C -0.421 176.478 176.870 0.049 0.000 1.044 5 L CA -0.745 54.120 54.840 0.042 0.000 0.810 5 L CB 0.587 42.667 42.059 0.034 0.000 1.193 5 L HN 0.351 nan 8.230 nan 0.000 0.425 6 V N 5.327 125.273 119.914 0.054 0.000 2.439 6 V HA 0.011 4.131 4.120 -0.000 0.000 0.271 6 V C 0.524 176.657 176.094 0.064 0.000 1.040 6 V CA 0.133 62.472 62.300 0.066 0.000 1.002 6 V CB 1.172 33.033 31.823 0.064 0.000 1.000 6 V HN 0.815 nan 8.190 nan 0.000 0.477 7 D N 1.964 122.405 120.400 0.069 0.000 2.324 7 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 7 D C 1.144 177.484 176.300 0.067 0.000 0.984 7 D CA 0.153 54.184 54.000 0.052 0.000 0.885 7 D CB 0.079 40.895 40.800 0.026 0.000 0.996 7 D HN 0.671 nan 8.370 nan 0.000 0.505 8 H N 1.237 120.301 119.070 -0.011 0.000 3.184 8 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 8 H C -1.483 173.838 175.328 -0.012 0.000 0.950 8 H CA 0.432 56.464 56.048 -0.026 0.000 1.338 8 H CB 1.015 30.748 29.762 -0.047 0.000 1.219 8 H HN 0.156 nan 8.280 nan 0.000 0.582 9 P HA -0.132 nan 4.420 nan 0.000 0.218 9 P C 1.892 179.299 177.300 0.179 0.000 1.149 9 P CA 0.973 64.098 63.100 0.042 0.000 0.817 9 P CB 0.241 31.899 31.700 -0.070 0.000 0.785 10 L N -0.870 120.571 121.223 0.363 0.000 2.141 10 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 10 L C 2.689 179.649 176.870 0.150 0.000 1.094 10 L CA 1.004 55.968 54.840 0.207 0.000 0.763 10 L CB -0.807 41.303 42.059 0.084 0.000 0.908 10 L HN -0.148 nan 8.230 nan 0.000 0.437 11 V N -0.512 119.483 119.914 0.135 0.000 2.323 11 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 11 V C 2.434 178.569 176.094 0.069 0.000 1.041 11 V CA 1.526 63.867 62.300 0.068 0.000 1.025 11 V CB -0.491 31.368 31.823 0.061 0.000 0.656 11 V HN 0.475 nan 8.190 nan 0.000 0.451 12 Q N -0.509 119.344 119.800 0.089 0.000 2.061 12 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 12 Q C 2.246 178.285 176.000 0.066 0.000 0.984 12 Q CA 2.303 58.142 55.803 0.060 0.000 0.846 12 Q CB -0.383 28.389 28.738 0.056 0.000 0.902 12 Q HN 0.800 nan 8.270 nan 0.000 0.421 13 H N 1.129 120.214 119.070 0.024 0.000 2.267 13 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 13 H C 1.839 177.223 175.328 0.092 0.000 1.080 13 H CA 1.962 58.036 56.048 0.043 0.000 1.278 13 H CB 0.178 29.986 29.762 0.076 0.000 1.365 13 H HN 0.022 nan 8.280 nan 0.000 0.489 14 K N -0.373 120.084 120.400 0.096 0.000 2.103 14 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 14 K C 2.172 178.732 176.600 -0.067 0.000 1.048 14 K CA 1.241 57.539 56.287 0.019 0.000 0.930 14 K CB -0.232 32.281 32.500 0.021 0.000 0.716 14 K HN 0.226 nan 8.250 nan 0.000 0.444 15 L N 1.054 122.239 121.223 -0.064 0.000 2.131 15 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 15 L C 2.137 178.935 176.870 -0.121 0.000 1.092 15 L CA 1.583 56.370 54.840 -0.089 0.000 0.759 15 L CB -0.551 41.479 42.059 -0.048 0.000 0.903 15 L HN 0.104 nan 8.230 nan 0.000 0.435 16 A N -1.382 121.335 122.820 -0.172 0.000 1.902 16 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 16 A C 2.194 179.587 177.584 -0.318 0.000 1.181 16 A CA 1.667 53.550 52.037 -0.257 0.000 0.623 16 A CB -0.907 17.877 19.000 -0.360 0.000 0.818 16 A HN 0.657 nan 8.150 nan 0.000 0.443 17 H N -0.494 118.446 119.070 -0.218 0.000 2.428 17 H HA 0.039 4.595 4.556 -0.000 0.000 0.296 17 H C 2.047 177.283 175.328 -0.153 0.000 1.062 17 H CA 1.363 57.301 56.048 -0.184 0.000 1.350 17 H CB -0.176 29.450 29.762 -0.226 0.000 1.403 17 H HN 0.403 nan 8.280 nan 0.000 0.533 18 L N 0.242 121.388 121.223 -0.128 0.000 2.093 18 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 18 L C 2.739 179.602 176.870 -0.011 0.000 1.085 18 L CA 1.011 55.681 54.840 -0.282 0.000 0.755 18 L CB -0.176 41.607 42.059 -0.460 0.000 0.904 18 L HN 0.144 nan 8.230 nan 0.000 0.435 19 R N -0.528 119.957 120.500 -0.025 0.000 2.092 19 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 19 R C 0.649 176.964 176.300 0.025 0.000 1.119 19 R CA 0.323 56.432 56.100 0.016 0.000 0.970 19 R CB -0.382 29.902 30.300 -0.027 0.000 0.864 19 R HN 0.207 nan 8.270 nan 0.000 0.440 20 D N 2.226 122.622 120.400 -0.006 0.000 2.479 20 D HA -0.095 4.545 4.640 -0.000 0.000 0.257 20 D C 0.747 177.075 176.300 0.048 0.000 1.230 20 D CA 0.445 54.446 54.000 0.002 0.000 0.912 20 D CB 0.728 41.521 40.800 -0.012 0.000 1.130 20 D HN 0.250 nan 8.370 nan 0.000 0.515 21 K N 3.262 123.678 120.400 0.026 0.000 2.515 21 K HA -0.097 4.223 4.320 -0.000 0.000 0.196 21 K C 1.148 177.763 176.600 0.026 0.000 1.038 21 K CA 0.732 57.033 56.287 0.023 0.000 0.967 21 K CB 0.170 32.667 32.500 -0.004 0.000 0.780 21 K HN 0.264 nan 8.250 nan 0.000 0.483 22 R N 0.803 121.323 120.500 0.034 0.000 2.310 22 R HA 0.070 4.410 4.340 -0.000 0.000 0.202 22 R C -0.099 176.232 176.300 0.052 0.000 0.933 22 R CA 0.259 56.379 56.100 0.033 0.000 1.054 22 R CB 0.309 30.627 30.300 0.029 0.000 0.985 22 R HN 0.088 nan 8.270 nan 0.000 0.489 23 T N 1.027 115.632 114.554 0.085 0.000 2.761 23 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 23 T C 0.603 175.372 174.700 0.115 0.000 0.934 23 T CA -0.362 61.806 62.100 0.113 0.000 1.091 23 T CB 1.581 70.547 68.868 0.162 0.000 0.896 23 T HN 0.251 nan 8.240 nan 0.000 0.515 24 G N 3.657 112.502 108.800 0.075 0.000 2.616 24 G HA2 0.320 4.280 3.960 -0.000 0.000 0.268 24 G HA3 0.320 4.280 3.960 -0.000 0.000 0.268 24 G C -1.535 173.405 174.900 0.067 0.000 1.213 24 G CA -1.452 43.675 45.100 0.046 0.000 0.926 24 G HN 0.371 nan 8.290 nan 0.000 0.523 25 P HA -0.107 nan 4.420 nan 0.000 0.216 25 P C 1.815 179.139 177.300 0.040 0.000 1.153 25 P CA 1.437 64.535 63.100 -0.002 0.000 0.858 25 P CB 0.198 31.876 31.700 -0.035 0.000 0.789 26 K N -0.270 120.149 120.400 0.032 0.000 2.002 26 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 26 K C 1.667 178.286 176.600 0.032 0.000 1.048 26 K CA 1.830 58.133 56.287 0.026 0.000 0.930 26 K CB -0.503 32.007 32.500 0.016 0.000 0.714 26 K HN -0.012 nan 8.250 nan 0.000 0.438 27 D N -0.083 120.340 120.400 0.039 0.000 2.117 27 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 27 D C 1.751 178.069 176.300 0.031 0.000 0.982 27 D CA 0.819 54.829 54.000 0.016 0.000 0.828 27 D CB -0.230 40.572 40.800 0.003 0.000 0.967 27 D HN 0.169 nan 8.370 nan 0.000 0.464 28 F N 1.998 121.915 119.950 -0.055 0.000 2.126 28 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 28 F C 2.480 178.230 175.800 -0.084 0.000 1.096 28 F CA 1.470 59.432 58.000 -0.063 0.000 1.255 28 F CB -0.056 38.901 39.000 -0.072 0.000 0.997 28 F HN -0.206 nan 8.300 nan 0.000 0.479 29 R N 0.407 121.011 120.500 0.173 0.000 2.066 29 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 29 R C 2.139 178.431 176.300 -0.013 0.000 1.131 29 R CA 2.003 58.131 56.100 0.047 0.000 0.955 29 R CB -0.412 29.873 30.300 -0.024 0.000 0.851 29 R HN 0.374 nan 8.270 nan 0.000 0.432 30 E N 0.489 120.678 120.200 -0.018 0.000 2.077 30 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 30 E C 2.135 178.696 176.600 -0.066 0.000 0.989 30 E CA 1.468 57.847 56.400 -0.034 0.000 0.800 30 E CB -0.129 29.553 29.700 -0.030 0.000 0.746 30 E HN 0.348 nan 8.360 nan 0.000 0.452 31 L N 0.698 121.856 121.223 -0.108 0.000 2.017 31 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 31 L C 2.626 179.396 176.870 -0.167 0.000 1.073 31 L CA 1.167 55.915 54.840 -0.153 0.000 0.745 31 L CB -0.496 41.423 42.059 -0.234 0.000 0.894 31 L HN 0.152 nan 8.230 nan 0.000 0.432 32 A N -0.366 122.326 122.820 -0.213 0.000 1.940 32 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 32 A C 2.169 179.710 177.584 -0.072 0.000 1.176 32 A CA 1.899 53.843 52.037 -0.156 0.000 0.631 32 A CB -0.483 18.460 19.000 -0.095 0.000 0.814 32 A HN 0.489 nan 8.150 nan 0.000 0.446 33 E N -0.574 119.595 120.200 -0.052 0.000 2.072 33 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 33 E C 2.033 178.611 176.600 -0.038 0.000 0.985 33 E CA 1.298 57.681 56.400 -0.029 0.000 0.801 33 E CB -0.150 29.540 29.700 -0.017 0.000 0.750 33 E HN 0.759 nan 8.360 nan 0.000 0.452 34 E N 0.294 120.464 120.200 -0.050 0.000 2.072 34 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 34 E C 2.174 178.740 176.600 -0.057 0.000 0.985 34 E CA 0.970 57.339 56.400 -0.052 0.000 0.801 34 E CB 0.074 29.742 29.700 -0.053 0.000 0.750 34 E HN 0.031 nan 8.360 nan 0.000 0.452 35 V N 1.747 121.624 119.914 -0.061 0.000 2.343 35 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 35 V C 1.417 177.488 176.094 -0.039 0.000 1.051 35 V CA 1.210 63.478 62.300 -0.053 0.000 1.036 35 V CB -0.757 31.029 31.823 -0.063 0.000 0.654 35 V HN 0.286 nan 8.190 nan 0.000 0.451 41 Y N 1.803 122.061 120.300 -0.071 0.000 2.114 41 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 41 Y C 2.288 178.178 175.900 -0.016 0.000 1.143 41 Y CA 2.644 60.716 58.100 -0.046 0.000 1.135 41 Y CB 0.121 38.555 38.460 -0.045 0.000 0.980 41 Y HN 0.305 nan 8.280 nan 0.000 0.499 42 E N 0.962 121.310 120.200 0.247 0.000 2.051 42 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 42 E C 1.330 177.978 176.600 0.081 0.000 0.991 42 E CA 0.877 57.380 56.400 0.171 0.000 0.799 42 E CB -1.002 28.793 29.700 0.158 0.000 0.748 42 E HN 0.449 nan 8.360 nan 0.000 0.449 46 D N 1.177 121.579 120.400 0.003 0.000 2.352 46 D HA 0.062 4.702 4.640 -0.000 0.000 0.236 46 D C -0.125 176.187 176.300 0.021 0.000 1.148 46 D CA -0.055 53.952 54.000 0.012 0.000 0.844 46 D CB 0.089 40.902 40.800 0.021 0.000 0.933 46 D HN -0.069 nan 8.370 nan 0.000 0.507 47 L N 1.547 122.782 121.223 0.021 0.000 2.418 47 L HA 0.134 4.474 4.340 -0.000 0.000 0.274 47 L C 0.685 177.561 176.870 0.009 0.000 1.135 47 L CA 0.005 54.864 54.840 0.032 0.000 0.870 47 L CB 0.306 42.382 42.059 0.028 0.000 1.154 47 L HN 0.143 nan 8.230 nan 0.000 0.462 48 E N 3.708 123.915 120.200 0.011 0.000 2.413 48 E HA 0.231 4.581 4.350 -0.000 0.000 0.263 48 E C -1.002 175.597 176.600 -0.002 0.000 1.015 48 E CA -0.128 56.273 56.400 0.002 0.000 0.916 48 E CB 0.582 30.282 29.700 0.000 0.000 0.947 48 E HN 0.484 nan 8.360 nan 0.000 0.440 49 L N 2.849 124.068 121.223 -0.006 0.000 2.279 49 L HA 0.521 4.861 4.340 -0.000 0.000 0.262 49 L C -0.399 176.467 176.870 -0.007 0.000 1.019 49 L CA -0.749 54.086 54.840 -0.008 0.000 0.823 49 L CB 1.881 43.934 42.059 -0.011 0.000 1.358 49 L HN 0.657 nan 8.230 nan 0.000 0.432 50 E N -0.454 119.741 120.200 -0.008 0.000 2.390 50 E HA 0.439 4.789 4.350 -0.000 0.000 0.277 50 E C -1.670 174.925 176.600 -0.008 0.000 0.939 50 E CA -0.934 55.461 56.400 -0.007 0.000 0.769 50 E CB 2.041 31.737 29.700 -0.008 0.000 1.251 50 E HN 0.460 nan 8.360 nan 0.000 0.450 51 E N 0.858 121.054 120.200 -0.007 0.000 2.313 51 E HA 0.427 4.777 4.350 -0.000 0.000 0.272 51 E C -0.560 176.036 176.600 -0.007 0.000 1.038 51 E CA -0.460 55.936 56.400 -0.006 0.000 0.863 51 E CB 1.939 31.636 29.700 -0.005 0.000 1.060 51 E HN 0.516 nan 8.360 nan 0.000 0.402 52 T N 0.399 114.949 114.554 -0.007 0.000 2.718 52 T HA 0.299 4.649 4.350 -0.000 0.000 0.306 52 T C -1.282 173.415 174.700 -0.006 0.000 1.485 52 T CA -0.506 61.590 62.100 -0.007 0.000 0.997 52 T CB 1.815 70.678 68.868 -0.009 0.000 1.504 52 T HN 0.334 nan 8.240 nan 0.000 0.497 53 T N 1.337 115.887 114.554 -0.006 0.000 2.888 53 T HA 0.791 5.141 4.350 -0.000 0.000 0.284 53 T C -1.100 173.597 174.700 -0.005 0.000 1.017 53 T CA -0.492 61.606 62.100 -0.005 0.000 1.022 53 T CB 1.555 70.421 68.868 -0.003 0.000 1.013 53 T HN 0.499 nan 8.240 nan 0.000 0.465 54 V N 1.629 121.541 119.914 -0.004 0.000 2.971 54 V HA 0.445 4.565 4.120 -0.000 0.000 0.309 54 V C -0.835 175.258 176.094 -0.003 0.000 1.130 54 V CA -0.876 61.421 62.300 -0.004 0.000 0.964 54 V CB 2.328 34.148 31.823 -0.005 0.000 1.029 54 V HN 0.925 nan 8.190 nan 0.000 0.427 55 E N 2.201 122.400 120.200 -0.002 0.000 2.081 55 E HA 0.467 4.817 4.350 -0.000 0.000 0.276 55 E C -0.040 176.559 176.600 -0.001 0.000 0.950 55 E CA -0.343 56.056 56.400 -0.001 0.000 0.776 55 E CB 1.209 30.909 29.700 -0.001 0.000 1.094 55 E HN 0.873 nan 8.360 nan 0.000 0.402 56 T N 1.234 115.788 114.554 -0.000 0.000 2.788 56 T HA 0.300 4.650 4.350 -0.000 0.000 0.280 56 T C -1.617 173.083 174.700 0.001 0.000 0.984 56 T CA -1.390 60.710 62.100 0.001 0.000 0.972 56 T CB 1.052 69.921 68.868 0.001 0.000 1.039 56 T HN 0.227 nan 8.240 nan 0.000 0.530 57 P HA 0.065 nan 4.420 nan 0.000 0.222 57 P C 1.240 178.541 177.300 0.001 0.000 1.147 57 P CA 0.479 63.580 63.100 0.002 0.000 0.790 57 P CB 0.031 31.732 31.700 0.002 0.000 0.780 58 I N -1.905 118.666 120.570 0.001 0.000 2.556 58 I HA 0.206 4.376 4.170 -0.000 0.000 0.251 58 I C 1.173 177.291 176.117 0.001 0.000 1.105 58 I CA 0.465 61.766 61.300 0.001 0.000 1.436 58 I CB -1.201 36.800 38.000 0.002 0.000 1.139 58 I HN -0.156 nan 8.210 nan 0.000 0.438 59 A N -0.041 122.780 122.820 0.001 0.000 2.540 59 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 59 A C -2.781 174.803 177.584 0.000 0.000 1.083 59 A CA -0.779 51.258 52.037 0.001 0.000 0.650 59 A CB 0.315 19.315 19.000 0.001 0.000 1.292 59 A HN -0.128 nan 8.150 nan 0.000 0.435 60 P HA 0.473 nan 4.420 nan 0.000 0.270 60 P C -0.631 176.669 177.300 -0.000 0.000 1.223 60 P CA 0.403 63.503 63.100 -0.000 0.000 0.785 60 P CB 0.935 32.635 31.700 -0.001 0.000 0.923 61 A N 1.807 124.626 122.820 -0.001 0.000 2.488 61 A HA 0.506 4.826 4.320 -0.000 0.000 0.295 61 A C -0.743 176.840 177.584 -0.002 0.000 1.045 61 A CA -0.696 51.341 52.037 -0.001 0.000 0.703 61 A CB 1.276 20.275 19.000 -0.001 0.000 1.271 61 A HN 0.271 nan 8.150 nan 0.000 0.400 62 R N 0.890 121.389 120.500 -0.002 0.000 2.389 62 R HA 0.485 4.825 4.340 -0.000 0.000 0.295 62 R C -0.023 176.275 176.300 -0.003 0.000 1.075 62 R CA 0.206 56.305 56.100 -0.002 0.000 1.005 62 R CB 0.733 31.032 30.300 -0.002 0.000 0.987 62 R HN 1.147 nan 8.270 nan 0.000 0.452 63 V N -0.577 119.334 119.914 -0.004 0.000 3.181 63 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 63 V C -0.713 175.376 176.094 -0.007 0.000 1.214 63 V CA -1.199 61.098 62.300 -0.005 0.000 1.053 63 V CB 2.755 34.574 31.823 -0.006 0.000 1.069 63 V HN 0.543 nan 8.190 nan 0.000 0.441 64 K N 0.993 121.389 120.400 -0.008 0.000 2.324 64 K HA 0.841 5.161 4.320 -0.000 0.000 0.253 64 K C -1.077 175.515 176.600 -0.013 0.000 0.932 64 K CA -0.691 55.590 56.287 -0.010 0.000 0.799 64 K CB 2.352 34.847 32.500 -0.009 0.000 1.154 64 K HN 1.037 nan 8.250 nan 0.000 0.425 65 V N -0.228 119.677 119.914 -0.015 0.000 3.102 65 V HA 0.532 4.652 4.120 -0.000 0.000 0.312 65 V C -0.267 175.816 176.094 -0.019 0.000 1.135 65 V CA -1.390 60.898 62.300 -0.021 0.000 1.022 65 V CB 1.238 33.045 31.823 -0.026 0.000 1.056 65 V HN 0.629 nan 8.190 nan 0.000 0.436 66 L N 2.936 124.147 121.223 -0.021 0.000 2.483 66 L HA 0.412 4.752 4.340 -0.000 0.000 0.276 66 L C 0.946 177.808 176.870 -0.012 0.000 1.213 66 L CA 0.535 55.366 54.840 -0.014 0.000 0.843 66 L CB 0.920 42.972 42.059 -0.012 0.000 1.107 66 L HN 1.067 nan 8.230 nan 0.000 0.487 67 S N 0.826 116.523 115.700 -0.006 0.000 2.690 67 S HA 0.872 5.342 4.470 -0.000 0.000 0.291 67 S C 0.225 174.824 174.600 -0.001 0.000 1.138 67 S CA -0.105 58.092 58.200 -0.005 0.000 1.013 67 S CB 1.847 65.044 63.200 -0.005 0.000 1.053 67 S HN 1.201 nan 8.310 nan 0.000 0.539 68 G N 1.452 110.250 108.800 -0.003 0.000 2.598 68 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 68 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 68 G C -0.707 174.195 174.900 0.003 0.000 1.302 68 G CA -0.208 44.892 45.100 0.000 0.000 0.903 68 G HN 0.930 nan 8.290 nan 0.000 0.575 69 K N 0.447 120.852 120.400 0.009 0.000 2.090 69 K HA 0.415 4.735 4.320 -0.000 0.000 0.250 69 K C 0.495 177.111 176.600 0.026 0.000 1.004 69 K CA -0.541 55.755 56.287 0.015 0.000 0.919 69 K CB 0.657 33.166 32.500 0.016 0.000 1.045 69 K HN 0.494 nan 8.250 nan 0.000 0.471 70 K N 1.781 122.202 120.400 0.034 0.000 2.448 70 K HA -0.009 4.311 4.320 -0.000 0.000 0.278 70 K C 0.050 176.691 176.600 0.069 0.000 1.009 70 K CA -0.241 56.078 56.287 0.053 0.000 0.995 70 K CB 0.016 32.557 32.500 0.069 0.000 0.917 70 K HN 0.320 nan 8.250 nan 0.000 0.481 71 L N 0.424 121.704 121.223 0.095 0.000 2.482 71 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 71 L C -0.123 176.829 176.870 0.137 0.000 1.228 71 L CA 0.048 54.978 54.840 0.150 0.000 0.827 71 L CB 0.421 42.631 42.059 0.252 0.000 1.099 71 L HN 0.564 nan 8.230 nan 0.000 0.494 72 A N 4.170 127.086 122.820 0.160 0.000 2.303 72 A HA 0.749 5.069 4.320 -0.000 0.000 0.320 72 A C -0.589 177.102 177.584 0.178 0.000 1.192 72 A CA -0.644 51.464 52.037 0.118 0.000 0.821 72 A CB 0.551 19.586 19.000 0.059 0.000 1.188 72 A HN 0.767 nan 8.150 nan 0.000 0.492 73 L N 3.170 124.456 121.223 0.105 0.000 2.287 73 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 73 L C -0.823 176.053 176.870 0.009 0.000 1.022 73 L CA -0.801 54.092 54.840 0.089 0.000 0.814 73 L CB 1.601 43.673 42.059 0.022 0.000 1.217 73 L HN 0.402 nan 8.230 nan 0.000 0.420 74 V N 2.877 122.802 119.914 0.019 0.000 2.357 74 V HA 0.588 4.708 4.120 -0.000 0.000 0.284 74 V C 0.344 176.418 176.094 -0.033 0.000 1.018 74 V CA -0.524 61.754 62.300 -0.036 0.000 0.841 74 V CB 1.533 33.350 31.823 -0.011 0.000 0.991 74 V HN 0.847 nan 8.190 nan 0.000 0.437 75 A N 6.007 128.767 122.820 -0.099 0.000 2.301 75 A HA 0.809 5.129 4.320 -0.000 0.000 0.312 75 A C -0.392 177.228 177.584 0.060 0.000 1.182 75 A CA -0.518 51.508 52.037 -0.019 0.000 0.826 75 A CB 0.478 19.454 19.000 -0.038 0.000 1.134 75 A HN 0.801 nan 8.150 nan 0.000 0.501 76 I N 3.439 124.059 120.570 0.084 0.000 2.297 76 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 76 I C -0.237 175.959 176.117 0.132 0.000 1.033 76 I CA -0.147 61.216 61.300 0.106 0.000 1.253 76 I CB 0.735 38.786 38.000 0.084 0.000 1.396 76 I HN 0.544 nan 8.210 nan 0.000 0.476 77 L N 6.578 127.895 121.223 0.157 0.000 2.485 77 L HA 0.114 4.454 4.340 -0.000 0.000 0.275 77 L C 1.637 178.575 176.870 0.113 0.000 1.207 77 L CA 0.335 55.257 54.840 0.138 0.000 0.855 77 L CB 0.356 42.487 42.059 0.120 0.000 1.114 77 L HN 0.697 nan 8.230 nan 0.000 0.485 78 R N 2.538 123.101 120.500 0.107 0.000 2.103 78 R HA 0.039 4.379 4.340 -0.000 0.000 0.212 78 R C 2.047 178.462 176.300 0.191 0.000 1.107 78 R CA 0.956 57.118 56.100 0.102 0.000 1.025 78 R CB -0.179 30.148 30.300 0.045 0.000 0.929 78 R HN 0.802 nan 8.270 nan 0.000 0.456 79 A N 0.965 123.919 122.820 0.224 0.000 2.042 79 A HA -0.147 4.173 4.320 -0.000 0.000 0.222 79 A C 2.251 179.958 177.584 0.206 0.000 1.167 79 A CA 1.849 54.038 52.037 0.253 0.000 0.649 79 A CB -1.342 17.771 19.000 0.189 0.000 0.809 79 A HN 0.625 nan 8.150 nan 0.000 0.457 80 G N -0.347 108.551 108.800 0.165 0.000 2.479 80 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 80 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 80 G C 1.431 176.413 174.900 0.137 0.000 1.115 80 G CA 0.937 46.115 45.100 0.130 0.000 0.757 80 G HN 0.498 nan 8.290 nan 0.000 0.560 81 L N -0.107 121.230 121.223 0.190 0.000 2.079 81 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 81 L C 2.043 179.028 176.870 0.190 0.000 1.081 81 L CA 0.027 54.989 54.840 0.204 0.000 0.752 81 L CB -0.677 41.522 42.059 0.234 0.000 0.896 81 L HN 0.153 nan 8.230 nan 0.000 0.433 85 E N 1.479 121.708 120.200 0.049 0.000 2.058 85 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 85 E C 2.101 178.712 176.600 0.018 0.000 0.997 85 E CA 1.887 58.312 56.400 0.042 0.000 0.801 85 E CB -0.627 29.111 29.700 0.063 0.000 0.746 85 E HN 0.660 nan 8.360 nan 0.000 0.450 86 G N 1.364 110.172 108.800 0.013 0.000 2.433 86 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 86 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 86 G C 1.772 176.662 174.900 -0.018 0.000 1.186 86 G CA 0.883 45.980 45.100 -0.005 0.000 0.779 86 G HN 0.238 nan 8.290 nan 0.000 0.543 87 I N 0.541 121.095 120.570 -0.027 0.000 2.361 87 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 87 I C 2.564 178.655 176.117 -0.045 0.000 1.133 87 I CA 0.449 61.718 61.300 -0.051 0.000 1.413 87 I CB -0.175 37.774 38.000 -0.084 0.000 1.073 87 I HN 0.114 nan 8.210 nan 0.000 0.424 88 L N 0.581 121.789 121.223 -0.026 0.000 2.265 88 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 88 L C 2.381 179.240 176.870 -0.018 0.000 1.117 88 L CA 1.228 56.056 54.840 -0.020 0.000 0.782 88 L CB -0.449 41.604 42.059 -0.010 0.000 0.914 88 L HN 0.222 nan 8.230 nan 0.000 0.441 89 K N -0.598 119.792 120.400 -0.016 0.000 2.211 89 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 89 K C 1.845 178.440 176.600 -0.009 0.000 1.050 89 K CA 0.806 57.086 56.287 -0.012 0.000 0.945 89 K CB 0.089 32.583 32.500 -0.011 0.000 0.732 89 K HN 0.123 nan 8.250 nan 0.000 0.451 90 L N -0.047 121.166 121.223 -0.016 0.000 2.145 90 L HA -0.021 4.319 4.340 -0.000 0.000 0.201 90 L C 0.682 177.548 176.870 -0.008 0.000 1.075 90 L CA 1.019 55.850 54.840 -0.014 0.000 0.773 90 L CB 0.514 42.555 42.059 -0.030 0.000 0.936 90 L HN -0.083 nan 8.230 nan 0.000 0.451 91 V N -3.166 116.738 119.914 -0.017 0.000 2.315 91 V HA 0.416 4.536 4.120 -0.000 0.000 0.265 91 V C -1.932 174.173 176.094 0.019 0.000 1.019 91 V CA -1.157 61.148 62.300 0.009 0.000 0.824 91 V CB 0.664 32.473 31.823 -0.023 0.000 1.072 91 V HN 0.068 nan 8.190 nan 0.000 0.448 92 P HA -0.064 nan 4.420 nan 0.000 0.230 92 P C 0.698 177.922 177.300 -0.128 0.000 1.158 92 P CA 1.168 64.231 63.100 -0.061 0.000 0.769 92 P CB 0.181 31.820 31.700 -0.103 0.000 0.807 93 H N -0.371 118.700 119.070 0.002 0.000 2.539 93 H HA 0.393 4.949 4.556 -0.000 0.000 0.269 93 H C 0.956 176.291 175.328 0.012 0.000 0.980 93 H CA -0.077 55.976 56.048 0.008 0.000 1.152 93 H CB -0.215 29.551 29.762 0.007 0.000 1.407 93 H HN 0.129 nan 8.280 nan 0.000 0.564 94 A N 1.311 124.186 122.820 0.092 0.000 2.462 94 A HA 0.246 4.566 4.320 -0.000 0.000 0.243 94 A C 0.249 177.865 177.584 0.054 0.000 1.076 94 A CA -0.417 51.660 52.037 0.067 0.000 0.773 94 A CB 0.317 19.337 19.000 0.034 0.000 1.010 94 A HN 0.182 nan 8.150 nan 0.000 0.493 95 R N 0.732 121.267 120.500 0.059 0.000 2.459 95 R HA 0.541 4.881 4.340 -0.000 0.000 0.281 95 R C -0.660 175.663 176.300 0.038 0.000 1.050 95 R CA -0.775 55.355 56.100 0.050 0.000 1.055 95 R CB 0.837 31.168 30.300 0.051 0.000 1.045 95 R HN 0.408 nan 8.270 nan 0.000 0.495 96 V N 1.048 120.983 119.914 0.035 0.000 2.555 96 V HA 0.720 4.840 4.120 -0.000 0.000 0.302 96 V C 0.599 176.687 176.094 -0.010 0.000 1.038 96 V CA -0.865 61.430 62.300 -0.008 0.000 0.887 96 V CB 2.033 33.851 31.823 -0.009 0.000 0.991 96 V HN 0.866 nan 8.190 nan 0.000 0.434 97 G N 1.794 110.536 108.800 -0.096 0.000 2.537 97 G HA2 0.768 4.728 3.960 -0.000 0.000 0.308 97 G HA3 0.768 4.728 3.960 -0.000 0.000 0.308 97 G C -1.626 173.150 174.900 -0.207 0.000 1.237 97 G CA -0.527 44.554 45.100 -0.032 0.000 0.968 97 G HN 0.738 nan 8.290 nan 0.000 0.481 98 H N -1.118 118.015 119.070 0.104 0.000 2.851 98 H HA 0.608 5.164 4.556 -0.000 0.000 0.372 98 H C -0.655 174.771 175.328 0.162 0.000 1.158 98 H CA -0.473 55.668 56.048 0.156 0.000 1.159 98 H CB 2.325 32.231 29.762 0.240 0.000 1.757 98 H HN 0.353 nan 8.280 nan 0.000 0.546 99 I N 1.713 122.450 120.570 0.278 0.000 2.512 99 I HA 0.485 4.655 4.170 -0.000 0.000 0.287 99 I C -0.167 176.106 176.117 0.260 0.000 1.069 99 I CA -0.612 60.825 61.300 0.229 0.000 1.056 99 I CB 2.204 40.270 38.000 0.110 0.000 1.229 99 I HN 0.734 nan 8.210 nan 0.000 0.429 100 G N 7.061 116.061 108.800 0.333 0.000 2.530 100 G HA2 0.662 4.622 3.960 -0.000 0.000 0.316 100 G HA3 0.662 4.622 3.960 -0.000 0.000 0.316 100 G C -1.066 173.996 174.900 0.269 0.000 1.298 100 G CA -0.395 44.863 45.100 0.263 0.000 0.948 100 G HN 0.258 nan 8.290 nan 0.000 0.486 101 L N 3.417 124.768 121.223 0.214 0.000 2.280 101 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 101 L C 0.230 177.274 176.870 0.290 0.000 1.023 101 L CA -0.638 54.349 54.840 0.244 0.000 0.819 101 L CB -0.107 42.052 42.059 0.167 0.000 1.212 101 L HN 0.735 nan 8.230 nan 0.000 0.420 113 Y N -1.480 118.894 120.300 0.123 0.000 2.624 113 Y HA 0.728 5.278 4.550 -0.000 0.000 0.334 113 Y C -1.854 174.128 175.900 0.138 0.000 1.155 113 Y CA -1.150 57.029 58.100 0.132 0.000 1.046 113 Y CB 1.006 39.522 38.460 0.093 0.000 1.316 113 Y HN 0.549 nan 8.280 nan 0.000 0.457 114 Y N 4.139 124.553 120.300 0.191 0.000 2.335 114 Y HA 0.762 5.312 4.550 -0.000 0.000 0.338 114 Y C -1.260 174.764 175.900 0.207 0.000 0.977 114 Y CA -1.479 56.687 58.100 0.110 0.000 1.114 114 Y CB 1.188 39.685 38.460 0.061 0.000 1.182 114 Y HN 0.885 nan 8.280 nan 0.000 0.463 115 I N 6.955 127.237 120.570 -0.480 0.000 2.607 115 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 115 I C -1.948 173.918 176.117 -0.418 0.000 1.129 115 I CA -0.736 60.404 61.300 -0.266 0.000 1.042 115 I CB 1.410 39.447 38.000 0.063 0.000 1.242 115 I HN 0.528 nan 8.210 nan 0.000 0.421 116 K N 8.234 128.505 120.400 -0.215 0.000 2.601 116 K HA 0.591 4.911 4.320 -0.000 0.000 0.249 116 K C -1.695 174.919 176.600 0.022 0.000 0.966 116 K CA -0.434 55.799 56.287 -0.090 0.000 0.827 116 K CB 2.124 34.627 32.500 0.006 0.000 1.178 116 K HN 0.599 nan 8.250 nan 0.000 0.437 117 L N 3.010 124.239 121.223 0.010 0.000 2.333 117 L HA 0.598 4.938 4.340 -0.000 0.000 0.263 117 L C -2.097 174.788 176.870 0.025 0.000 1.014 117 L CA -2.259 52.593 54.840 0.020 0.000 0.820 117 L CB 1.773 43.834 42.059 0.003 0.000 1.352 117 L HN 0.330 nan 8.230 nan 0.000 0.421 118 P HA 0.201 nan 4.420 nan 0.000 0.272 118 P C -2.534 174.778 177.300 0.019 0.000 1.230 118 P CA -0.902 62.216 63.100 0.029 0.000 0.788 118 P CB -0.127 31.592 31.700 0.032 0.000 0.949 119 P HA 0.024 nan 4.420 nan 0.000 0.275 119 P C -0.522 176.784 177.300 0.011 0.000 1.228 119 P CA 0.218 63.326 63.100 0.014 0.000 0.786 119 P CB 0.359 32.068 31.700 0.015 0.000 0.927 120 D N 0.857 121.261 120.400 0.006 0.000 2.705 120 D HA -0.188 4.452 4.640 -0.000 0.000 0.240 120 D C 0.878 177.178 176.300 0.000 0.000 1.137 120 D CA 0.434 54.436 54.000 0.003 0.000 0.677 120 D CB -1.238 39.564 40.800 0.005 0.000 1.049 120 D HN 0.513 nan 8.370 nan 0.000 0.427 121 I N -0.654 119.913 120.570 -0.003 0.000 3.001 121 I HA -0.151 4.019 4.170 -0.000 0.000 0.268 121 I C 2.159 178.264 176.117 -0.020 0.000 1.267 121 I CA 1.227 62.522 61.300 -0.009 0.000 1.472 121 I CB 0.170 38.162 38.000 -0.013 0.000 1.089 121 I HN 0.240 nan 8.210 nan 0.000 0.468 122 A N 0.172 122.982 122.820 -0.017 0.000 2.014 122 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 122 A C 1.734 179.305 177.584 -0.021 0.000 1.163 122 A CA 1.044 53.068 52.037 -0.022 0.000 0.652 122 A CB -0.302 18.689 19.000 -0.016 0.000 0.808 122 A HN 0.582 nan 8.150 nan 0.000 0.449 123 E N -0.420 119.772 120.200 -0.013 0.000 2.423 123 E HA 0.189 4.539 4.350 -0.000 0.000 0.198 123 E C -0.513 176.083 176.600 -0.007 0.000 1.038 123 E CA -0.164 56.230 56.400 -0.010 0.000 1.011 123 E CB 0.336 30.033 29.700 -0.004 0.000 1.118 123 E HN 0.398 nan 8.360 nan 0.000 0.451 124 R N 0.807 121.299 120.500 -0.013 0.000 2.628 124 R HA 0.373 4.713 4.340 -0.000 0.000 0.288 124 R C -0.521 175.761 176.300 -0.029 0.000 0.980 124 R CA -1.072 55.027 56.100 -0.003 0.000 0.891 124 R CB 1.725 32.032 30.300 0.012 0.000 1.188 124 R HN -0.104 nan 8.270 nan 0.000 0.450 125 R N 1.289 121.780 120.500 -0.014 0.000 2.489 125 R HA 0.306 4.646 4.340 -0.000 0.000 0.287 125 R C -0.451 175.761 176.300 -0.146 0.000 1.053 125 R CA 0.031 56.074 56.100 -0.095 0.000 1.036 125 R CB 1.058 31.366 30.300 0.013 0.000 0.966 125 R HN 0.712 nan 8.270 nan 0.000 0.432 126 A N 3.677 126.263 122.820 -0.390 0.000 2.365 126 A HA 0.791 5.111 4.320 -0.000 0.000 0.318 126 A C -1.236 175.942 177.584 -0.676 0.000 1.091 126 A CA -0.621 51.228 52.037 -0.314 0.000 0.763 126 A CB 0.978 19.879 19.000 -0.164 0.000 1.248 126 A HN 0.514 nan 8.150 nan 0.000 0.442 127 F N 1.198 121.134 119.950 -0.023 0.000 2.539 127 F HA 0.518 5.045 4.527 0.000 0.000 0.318 127 F C -0.436 175.350 175.800 -0.025 0.000 1.135 127 F CA -0.699 57.289 58.000 -0.020 0.000 0.915 127 F CB 2.076 41.068 39.000 -0.014 0.000 1.176 127 F HN 0.400 nan 8.300 nan 0.000 0.440 128 L N 5.067 126.352 121.223 0.104 0.000 2.265 128 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 128 L C -1.062 175.853 176.870 0.075 0.000 1.033 128 L CA -0.424 54.450 54.840 0.055 0.000 0.814 128 L CB 0.654 42.713 42.059 0.000 0.000 1.203 128 L HN 0.511 nan 8.230 nan 0.000 0.423 129 L N 5.044 126.307 121.223 0.067 0.000 2.257 129 L HA 0.460 4.800 4.340 -0.000 0.000 0.290 129 L C -0.647 176.262 176.870 0.065 0.000 1.044 129 L CA -0.335 54.545 54.840 0.066 0.000 0.810 129 L CB 1.136 43.229 42.059 0.057 0.000 1.193 129 L HN 0.545 nan 8.230 nan 0.000 0.425 130 D N 4.863 125.303 120.400 0.067 0.000 2.364 130 D HA 0.348 4.988 4.640 -0.000 0.000 0.251 130 D C -2.312 174.034 176.300 0.077 0.000 1.282 130 D CA -1.502 52.541 54.000 0.073 0.000 0.927 130 D CB 1.298 42.135 40.800 0.062 0.000 1.267 130 D HN 0.096 nan 8.370 nan 0.000 0.531 134 A N 1.111 123.970 122.820 0.066 0.000 1.974 134 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 134 A C 1.818 179.428 177.584 0.044 0.000 1.479 134 A CA 1.447 53.521 52.037 0.063 0.000 0.615 134 A CB -0.568 18.472 19.000 0.068 0.000 1.130 134 A HN 0.677 nan 8.150 nan 0.000 0.497 135 T N -4.067 110.507 114.554 0.033 0.000 3.014 135 T HA 0.365 4.715 4.350 -0.000 0.000 0.263 135 T C 1.488 176.204 174.700 0.026 0.000 1.078 135 T CA 1.407 63.521 62.100 0.023 0.000 1.135 135 T CB -0.010 68.865 68.868 0.011 0.000 0.895 135 T HN 1.996 nan 8.240 nan 0.000 0.480 136 G N 0.226 109.046 108.800 0.033 0.000 2.176 136 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.253 136 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.253 136 G C 1.105 176.027 174.900 0.036 0.000 0.979 136 G CA 0.153 45.275 45.100 0.038 0.000 0.641 136 G HN 0.921 nan 8.290 nan 0.000 0.530 137 G N 0.620 109.436 108.800 0.027 0.000 2.421 137 G HA2 0.024 3.984 3.960 -0.000 0.000 0.216 137 G HA3 0.024 3.984 3.960 -0.000 0.000 0.216 137 G C 1.939 176.854 174.900 0.025 0.000 1.171 137 G CA 2.128 47.241 45.100 0.021 0.000 0.775 137 G HN 0.847 nan 8.290 nan 0.000 0.543 138 S N 1.274 116.992 115.700 0.030 0.000 2.356 138 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 138 S C 2.786 177.401 174.600 0.025 0.000 1.032 138 S CA 1.235 59.455 58.200 0.033 0.000 1.005 138 S CB -0.457 62.773 63.200 0.049 0.000 0.867 138 S HN 0.581 nan 8.310 nan 0.000 0.449 139 A N 1.161 124.000 122.820 0.031 0.000 1.933 139 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 139 A C 2.293 179.886 177.584 0.016 0.000 1.175 139 A CA 1.935 53.986 52.037 0.022 0.000 0.628 139 A CB -1.038 17.982 19.000 0.033 0.000 0.814 139 A HN 0.465 nan 8.150 nan 0.000 0.444 140 S N -0.604 115.130 115.700 0.056 0.000 2.343 140 S HA -0.161 4.309 4.470 -0.000 0.000 0.219 140 S C 1.973 176.633 174.600 0.100 0.000 1.033 140 S CA 1.621 59.900 58.200 0.132 0.000 1.014 140 S CB -0.502 62.766 63.200 0.113 0.000 0.915 140 S HN 0.525 nan 8.310 nan 0.000 0.435 141 L N 2.140 123.384 121.223 0.036 0.000 2.042 141 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 141 L C 2.522 179.345 176.870 -0.078 0.000 1.076 141 L CA 2.285 57.114 54.840 -0.019 0.000 0.749 141 L CB -1.511 40.520 42.059 -0.047 0.000 0.893 141 L HN 0.379 nan 8.230 nan 0.000 0.432 142 A N -0.533 122.245 122.820 -0.070 0.000 1.883 142 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 142 A C 2.312 179.816 177.584 -0.134 0.000 1.186 142 A CA 2.123 54.107 52.037 -0.089 0.000 0.624 142 A CB -0.988 17.985 19.000 -0.044 0.000 0.822 142 A HN 0.512 nan 8.150 nan 0.000 0.444 143 L N -0.403 120.706 121.223 -0.191 0.000 2.079 143 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 143 L C 2.889 179.538 176.870 -0.369 0.000 1.081 143 L CA 1.503 56.111 54.840 -0.387 0.000 0.752 143 L CB -0.375 41.233 42.059 -0.751 0.000 0.896 143 L HN 0.350 nan 8.230 nan 0.000 0.433 144 S N -0.094 115.498 115.700 -0.180 0.000 2.356 144 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 144 S C 1.949 176.507 174.600 -0.070 0.000 1.032 144 S CA 1.161 59.357 58.200 -0.006 0.000 1.005 144 S CB -0.293 62.950 63.200 0.072 0.000 0.867 144 S HN 0.287 nan 8.310 nan 0.000 0.449 145 L N 0.570 121.719 121.223 -0.124 0.000 2.042 145 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 145 L C 2.272 179.090 176.870 -0.086 0.000 1.076 145 L CA 0.770 55.530 54.840 -0.133 0.000 0.749 145 L CB -0.509 41.425 42.059 -0.209 0.000 0.893 145 L HN 0.261 nan 8.230 nan 0.000 0.432 146 L N 0.011 121.175 121.223 -0.099 0.000 2.027 146 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 146 L C 2.579 179.406 176.870 -0.072 0.000 1.074 146 L CA 1.703 56.492 54.840 -0.084 0.000 0.745 146 L CB -0.748 41.248 42.059 -0.105 0.000 0.898 146 L HN 0.165 nan 8.230 nan 0.000 0.433 147 K N -0.356 119.995 120.400 -0.082 0.000 2.032 147 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 147 K C 2.123 178.707 176.600 -0.026 0.000 1.048 147 K CA 1.884 58.141 56.287 -0.049 0.000 0.927 147 K CB -0.160 32.327 32.500 -0.022 0.000 0.712 147 K HN 0.345 nan 8.250 nan 0.000 0.441 148 E N 0.074 120.261 120.200 -0.021 0.000 2.130 148 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 148 E C 1.723 178.317 176.600 -0.009 0.000 0.998 148 E CA 1.277 57.671 56.400 -0.010 0.000 0.806 148 E CB 0.119 29.814 29.700 -0.009 0.000 0.738 148 E HN 0.133 nan 8.360 nan 0.000 0.459 149 R N -1.211 119.279 120.500 -0.017 0.000 2.299 149 R HA 0.108 4.448 4.340 -0.000 0.000 0.197 149 R C 0.979 177.270 176.300 -0.015 0.000 0.971 149 R CA 0.837 56.930 56.100 -0.012 0.000 1.030 149 R CB 0.524 30.816 30.300 -0.014 0.000 0.932 149 R HN 0.327 nan 8.270 nan 0.000 0.477 150 G N -1.412 107.377 108.800 -0.020 0.000 2.135 150 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.183 150 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.183 150 G C -0.039 174.843 174.900 -0.030 0.000 1.004 150 G CA -0.189 44.899 45.100 -0.020 0.000 0.677 150 G HN 0.474 nan 8.290 nan 0.000 0.512 151 A N -0.144 122.651 122.820 -0.042 0.000 2.331 151 A HA 0.869 5.189 4.320 -0.000 0.000 0.283 151 A C 0.427 177.973 177.584 -0.064 0.000 1.142 151 A CA 0.791 52.793 52.037 -0.058 0.000 0.812 151 A CB 1.288 20.245 19.000 -0.072 0.000 1.074 151 A HN 1.356 nan 8.150 nan 0.000 0.497 152 T N 0.338 114.849 114.554 -0.071 0.000 2.909 152 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 152 T C 0.540 175.184 174.700 -0.094 0.000 1.073 152 T CA 0.788 62.847 62.100 -0.069 0.000 0.999 152 T CB 0.935 69.774 68.868 -0.048 0.000 1.098 152 T HN 2.434 nan 8.240 nan 0.000 0.477 153 G N 2.338 111.084 108.800 -0.089 0.000 2.272 153 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.280 153 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.280 153 G C 0.065 174.863 174.900 -0.170 0.000 1.067 153 G CA 0.187 45.223 45.100 -0.108 0.000 0.902 153 G HN 1.019 nan 8.290 nan 0.000 0.500 154 V N 0.282 120.098 119.914 -0.164 0.000 2.555 154 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 154 V C 0.914 176.900 176.094 -0.180 0.000 1.044 154 V CA 0.202 62.377 62.300 -0.209 0.000 1.026 154 V CB 1.340 33.064 31.823 -0.166 0.000 0.981 154 V HN 0.366 nan 8.190 nan 0.000 0.480 155 K N 4.358 124.615 120.400 -0.239 0.000 2.240 155 K HA 0.464 4.784 4.320 -0.000 0.000 0.271 155 K C -0.487 176.115 176.600 0.003 0.000 1.018 155 K CA -0.642 55.589 56.287 -0.092 0.000 0.874 155 K CB 1.637 34.113 32.500 -0.040 0.000 1.098 155 K HN 0.423 nan 8.250 nan 0.000 0.458 159 I N -0.211 120.387 120.570 0.046 0.000 2.339 159 I HA 0.071 4.241 4.170 -0.000 0.000 0.245 159 I C -0.058 176.080 176.117 0.035 0.000 1.096 159 I CA 1.100 62.419 61.300 0.032 0.000 1.408 159 I CB 0.072 38.086 38.000 0.023 0.000 1.092 159 I HN 0.433 nan 8.210 nan 0.000 0.423 160 L N 0.309 121.561 121.223 0.048 0.000 2.381 160 L HA 0.691 5.031 4.340 -0.000 0.000 0.268 160 L C -0.514 176.389 176.870 0.056 0.000 0.997 160 L CA -0.553 54.316 54.840 0.049 0.000 0.818 160 L CB 1.642 43.735 42.059 0.056 0.000 1.310 160 L HN -0.006 nan 8.230 nan 0.000 0.416 161 A N 2.179 125.028 122.820 0.049 0.000 2.435 161 A HA 0.978 5.298 4.320 -0.000 0.000 0.304 161 A C -1.139 176.473 177.584 0.047 0.000 1.064 161 A CA -0.259 51.808 52.037 0.050 0.000 0.727 161 A CB 1.675 20.701 19.000 0.044 0.000 1.284 161 A HN 0.827 nan 8.150 nan 0.000 0.415 162 A N 2.324 125.173 122.820 0.048 0.000 2.325 162 A HA 0.772 5.092 4.320 -0.000 0.000 0.333 162 A C -2.021 175.584 177.584 0.036 0.000 1.155 162 A CA -1.840 50.224 52.037 0.044 0.000 0.814 162 A CB 0.633 19.663 19.000 0.050 0.000 1.206 162 A HN 0.466 nan 8.150 nan 0.000 0.482 163 P HA -0.235 nan 4.420 nan 0.000 0.216 163 P C 1.304 178.618 177.300 0.024 0.000 1.157 163 P CA 1.770 64.885 63.100 0.025 0.000 0.880 163 P CB 0.254 31.967 31.700 0.022 0.000 0.791 164 E N -0.661 119.554 120.200 0.025 0.000 2.171 164 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 164 E C 2.066 178.681 176.600 0.024 0.000 0.997 164 E CA 1.504 57.917 56.400 0.022 0.000 0.810 164 E CB -0.806 28.908 29.700 0.023 0.000 0.738 164 E HN 0.200 nan 8.360 nan 0.000 0.467 165 G N 0.812 109.630 108.800 0.030 0.000 2.395 165 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 165 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 165 G C 1.566 176.486 174.900 0.033 0.000 1.177 165 G CA 0.350 45.470 45.100 0.033 0.000 0.794 165 G HN 0.178 nan 8.290 nan 0.000 0.532 166 L N 0.320 121.562 121.223 0.032 0.000 2.042 166 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 166 L C 2.891 179.777 176.870 0.027 0.000 1.076 166 L CA 1.281 56.140 54.840 0.031 0.000 0.749 166 L CB -0.414 41.663 42.059 0.029 0.000 0.893 166 L HN 0.297 nan 8.230 nan 0.000 0.432 167 E N -0.259 119.954 120.200 0.021 0.000 2.077 167 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 167 E C 2.226 178.834 176.600 0.013 0.000 0.989 167 E CA 1.014 57.423 56.400 0.015 0.000 0.800 167 E CB -0.115 29.592 29.700 0.012 0.000 0.746 167 E HN 0.204 nan 8.360 nan 0.000 0.452 168 R N 1.200 121.710 120.500 0.016 0.000 2.105 168 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 168 R C 1.955 178.268 176.300 0.023 0.000 1.135 168 R CA 1.272 57.380 56.100 0.014 0.000 0.967 168 R CB -0.371 29.941 30.300 0.020 0.000 0.861 168 R HN 0.152 nan 8.270 nan 0.000 0.442 169 I N 0.257 120.851 120.570 0.041 0.000 2.333 169 I HA -0.016 4.154 4.170 -0.000 0.000 0.246 169 I C 2.143 178.292 176.117 0.053 0.000 1.106 169 I CA 1.352 62.694 61.300 0.070 0.000 1.411 169 I CB -1.530 36.512 38.000 0.071 0.000 1.082 169 I HN 0.250 nan 8.210 nan 0.000 0.420 170 A N 0.583 123.422 122.820 0.031 0.000 2.070 170 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 170 A C 2.410 179.992 177.584 -0.003 0.000 1.159 170 A CA 1.601 53.650 52.037 0.019 0.000 0.656 170 A CB -0.491 18.518 19.000 0.015 0.000 0.800 170 A HN 0.418 nan 8.150 nan 0.000 0.453 171 K N -0.880 119.511 120.400 -0.015 0.000 2.186 171 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 171 K C 0.479 177.026 176.600 -0.088 0.000 1.052 171 K CA 1.315 57.578 56.287 -0.039 0.000 0.965 171 K CB 0.091 32.572 32.500 -0.031 0.000 0.746 171 K HN 0.371 nan 8.250 nan 0.000 0.457 172 D N -0.935 119.386 120.400 -0.132 0.000 2.423 172 D HA 0.025 4.665 4.640 -0.000 0.000 0.212 172 D C 0.076 175.996 176.300 -0.632 0.000 1.060 172 D CA 0.467 54.263 54.000 -0.339 0.000 0.872 172 D CB 0.543 41.136 40.800 -0.344 0.000 1.012 172 D HN 0.236 nan 8.370 nan 0.000 0.503 173 H N -0.366 118.696 119.070 -0.014 0.000 2.712 173 H HA 0.202 4.758 4.556 -0.000 0.000 0.226 173 H C -1.875 173.445 175.328 -0.013 0.000 1.422 173 H CA -1.128 54.910 56.048 -0.016 0.000 1.270 173 H CB 1.456 31.207 29.762 -0.019 0.000 1.891 173 H HN -0.064 nan 8.280 nan 0.000 0.518 174 P HA -0.159 nan 4.420 nan 0.000 0.217 174 P C 0.616 177.936 177.300 0.034 0.000 1.151 174 P CA 1.385 64.502 63.100 0.028 0.000 0.849 174 P CB 0.335 32.038 31.700 0.005 0.000 0.787 175 D N -0.647 119.777 120.400 0.040 0.000 3.038 175 D HA 0.093 4.733 4.640 -0.000 0.000 0.243 175 D C -0.090 176.222 176.300 0.020 0.000 1.245 175 D CA 0.607 54.622 54.000 0.025 0.000 0.871 175 D CB -0.435 40.376 40.800 0.018 0.000 1.089 175 D HN 0.104 nan 8.370 nan 0.000 0.464 176 T N 0.211 114.781 114.554 0.027 0.000 2.886 176 T HA 0.215 4.565 4.350 -0.000 0.000 0.292 176 T C -0.289 174.417 174.700 0.009 0.000 1.012 176 T CA -0.688 61.417 62.100 0.008 0.000 0.982 176 T CB 2.783 71.663 68.868 0.020 0.000 1.018 176 T HN 0.020 nan 8.240 nan 0.000 0.451 177 E N 2.222 122.420 120.200 -0.003 0.000 2.216 177 E HA 0.537 4.887 4.350 -0.000 0.000 0.279 177 E C -1.173 175.439 176.600 0.021 0.000 0.997 177 E CA -0.622 55.784 56.400 0.010 0.000 0.817 177 E CB 0.923 30.628 29.700 0.008 0.000 1.096 177 E HN 0.288 nan 8.360 nan 0.000 0.393 178 V N 5.082 125.015 119.914 0.031 0.000 2.384 178 V HA 0.253 4.373 4.120 -0.000 0.000 0.287 178 V C -0.375 175.748 176.094 0.048 0.000 1.020 178 V CA -0.794 61.530 62.300 0.040 0.000 0.850 178 V CB 1.594 33.440 31.823 0.038 0.000 0.987 178 V HN 0.480 nan 8.190 nan 0.000 0.436 179 V N 5.903 125.854 119.914 0.060 0.000 2.394 179 V HA 0.639 4.759 4.120 -0.000 0.000 0.282 179 V C -0.131 175.998 176.094 0.057 0.000 1.031 179 V CA -0.464 61.874 62.300 0.065 0.000 0.881 179 V CB 1.668 33.542 31.823 0.084 0.000 0.982 179 V HN 0.604 nan 8.190 nan 0.000 0.451 180 V N 3.994 123.938 119.914 0.050 0.000 3.007 180 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 180 V C 0.737 176.855 176.094 0.039 0.000 1.120 180 V CA 0.310 62.636 62.300 0.044 0.000 0.980 180 V CB 2.387 34.235 31.823 0.041 0.000 1.033 180 V HN 0.861 nan 8.190 nan 0.000 0.429 181 A N 4.097 126.937 122.820 0.033 0.000 1.975 181 A HA 0.839 5.159 4.320 -0.000 0.000 0.215 181 A C 0.877 178.477 177.584 0.026 0.000 1.170 181 A CA 1.067 53.121 52.037 0.028 0.000 0.656 181 A CB -0.109 18.901 19.000 0.016 0.000 0.821 181 A HN 2.033 nan 8.150 nan 0.000 0.449 182 A N -1.241 121.594 122.820 0.026 0.000 2.605 182 A HA 0.633 4.953 4.320 -0.000 0.000 0.294 182 A C -1.351 176.249 177.584 0.027 0.000 1.062 182 A CA -0.478 51.573 52.037 0.023 0.000 0.682 182 A CB 0.537 19.547 19.000 0.016 0.000 1.278 182 A HN 0.230 nan 8.150 nan 0.000 0.410 183 I N 2.020 122.605 120.570 0.025 0.000 2.382 183 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 183 I C -0.682 175.450 176.117 0.025 0.000 1.002 183 I CA -0.481 60.835 61.300 0.027 0.000 1.135 183 I CB 1.672 39.688 38.000 0.026 0.000 1.288 183 I HN 0.646 nan 8.210 nan 0.000 0.448 184 D N 3.605 124.022 120.400 0.029 0.000 2.478 184 D HA 0.091 4.731 4.640 -0.000 0.000 0.274 184 D C 1.271 177.587 176.300 0.027 0.000 1.234 184 D CA -0.318 53.699 54.000 0.028 0.000 1.069 184 D CB 0.741 41.562 40.800 0.035 0.000 1.113 184 D HN 0.621 nan 8.370 nan 0.000 0.571 185 E N -0.208 120.008 120.200 0.026 0.000 2.086 185 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 185 E C 0.419 177.035 176.600 0.027 0.000 0.975 185 E CA 0.558 56.972 56.400 0.023 0.000 0.813 185 E CB 0.476 30.188 29.700 0.019 0.000 0.768 185 E HN 0.427 nan 8.360 nan 0.000 0.457 186 R N -0.645 119.875 120.500 0.034 0.000 2.944 186 R HA 0.408 4.748 4.340 -0.000 0.000 0.270 186 R C -1.539 174.791 176.300 0.051 0.000 0.989 186 R CA -0.880 55.242 56.100 0.037 0.000 0.853 186 R CB 0.445 30.763 30.300 0.030 0.000 1.430 186 R HN -0.015 nan 8.270 nan 0.000 0.450 187 L N 2.472 123.725 121.223 0.050 0.000 2.307 187 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 187 L C -0.072 176.835 176.870 0.062 0.000 1.023 187 L CA -1.202 53.677 54.840 0.065 0.000 0.810 187 L CB 1.551 43.640 42.059 0.050 0.000 1.231 187 L HN 0.715 nan 8.230 nan 0.000 0.423 188 N N 1.855 120.607 118.700 0.087 0.000 2.364 188 N HA -0.007 4.733 4.740 -0.000 0.000 0.264 188 N C 0.399 175.946 175.510 0.062 0.000 1.263 188 N CA -0.422 52.671 53.050 0.071 0.000 0.959 188 N CB 0.458 38.999 38.487 0.090 0.000 1.204 188 N HN 0.574 nan 8.380 nan 0.000 0.550 189 D N -1.099 119.316 120.400 0.025 0.000 2.322 189 D HA -0.238 4.402 4.640 -0.000 0.000 0.210 189 D C 0.418 176.791 176.300 0.122 0.000 0.983 189 D CA 1.567 55.576 54.000 0.015 0.000 0.902 189 D CB -0.459 40.294 40.800 -0.079 0.000 0.905 189 D HN 0.696 nan 8.370 nan 0.000 0.483 190 H N -1.121 117.956 119.070 0.011 0.000 2.581 190 H HA 0.337 4.893 4.556 -0.000 0.000 0.275 190 H C 1.051 176.282 175.328 -0.160 0.000 1.126 190 H CA -0.167 55.854 56.048 -0.045 0.000 1.097 190 H CB 0.931 30.691 29.762 -0.003 0.000 1.626 190 H HN 0.239 nan 8.280 nan 0.000 0.565 191 G N 0.675 109.481 108.800 0.011 0.000 2.159 191 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 191 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 191 G C -0.461 174.387 174.900 -0.085 0.000 0.977 191 G CA -0.117 44.938 45.100 -0.076 0.000 0.652 191 G HN 0.270 nan 8.290 nan 0.000 0.531 192 Y N 0.278 120.624 120.300 0.077 0.000 2.310 192 Y HA 0.624 5.174 4.550 0.000 0.000 0.326 192 Y C 1.462 177.392 175.900 0.049 0.000 1.151 192 Y CA -1.486 56.651 58.100 0.062 0.000 1.195 192 Y CB 0.706 39.205 38.460 0.066 0.000 1.210 192 Y HN 0.155 nan 8.280 nan 0.000 0.483 193 I N 3.403 124.128 120.570 0.258 0.000 2.648 193 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 193 I C -0.536 175.648 176.117 0.111 0.000 1.153 193 I CA -0.025 61.361 61.300 0.144 0.000 1.426 193 I CB 0.208 38.279 38.000 0.118 0.000 1.381 193 I HN 0.154 nan 8.210 nan 0.000 0.571 194 V N 7.948 127.909 119.914 0.078 0.000 2.495 194 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 194 V C -1.494 174.622 176.094 0.036 0.000 1.031 194 V CA -1.084 61.248 62.300 0.054 0.000 0.871 194 V CB 1.696 33.548 31.823 0.049 0.000 0.988 194 V HN 0.641 nan 8.190 nan 0.000 0.432 195 P HA 0.053 nan 4.420 nan 0.000 0.236 195 P C 1.025 178.336 177.300 0.018 0.000 1.177 195 P CA 1.288 64.399 63.100 0.018 0.000 0.773 195 P CB 0.431 32.135 31.700 0.007 0.000 0.878 196 G N 1.927 110.745 108.800 0.029 0.000 2.632 196 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.322 196 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.322 196 G C 0.248 175.163 174.900 0.024 0.000 1.326 196 G CA 1.135 46.257 45.100 0.035 0.000 0.986 196 G HN 0.456 nan 8.290 nan 0.000 0.541 197 L N -2.609 118.627 121.223 0.021 0.000 3.695 197 L HA 0.683 5.023 4.340 -0.000 0.000 0.349 197 L C 1.047 177.899 176.870 -0.030 0.000 1.304 197 L CA 0.828 55.694 54.840 0.045 0.000 1.078 197 L CB 0.065 42.215 42.059 0.152 0.000 1.440 197 L HN 2.689 nan 8.230 nan 0.000 0.620 198 G N 0.060 108.757 108.800 -0.173 0.000 2.527 198 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.227 198 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.227 198 G C -1.060 173.563 174.900 -0.463 0.000 1.291 198 G CA 0.082 44.945 45.100 -0.396 0.000 0.904 198 G HN 0.487 nan 8.290 nan 0.000 0.577 199 D N 1.681 121.838 120.400 -0.405 0.000 2.365 199 D HA 0.493 5.133 4.640 -0.000 0.000 0.237 199 D C 1.576 177.812 176.300 -0.106 0.000 1.190 199 D CA 0.671 54.589 54.000 -0.136 0.000 0.867 199 D CB 1.013 41.806 40.800 -0.012 0.000 1.050 199 D HN 0.799 nan 8.370 nan 0.000 0.491 200 A N 4.218 127.042 122.820 0.006 0.000 1.859 200 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 200 A C 2.054 179.608 177.584 -0.051 0.000 1.198 200 A CA 2.020 54.069 52.037 0.019 0.000 0.629 200 A CB -1.117 17.972 19.000 0.147 0.000 0.830 200 A HN 0.665 nan 8.150 nan 0.000 0.446 201 G N -0.218 108.619 108.800 0.063 0.000 2.514 201 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 201 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 201 G C 1.147 176.090 174.900 0.072 0.000 1.198 201 G CA 1.417 46.602 45.100 0.141 0.000 0.780 201 G HN 0.479 nan 8.290 nan 0.000 0.565 202 D N 0.357 120.759 120.400 0.004 0.000 2.123 202 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 202 D C 2.657 178.846 176.300 -0.184 0.000 0.992 202 D CA 0.701 54.676 54.000 -0.042 0.000 0.833 202 D CB -0.248 40.525 40.800 -0.045 0.000 0.954 202 D HN 0.305 nan 8.370 nan 0.000 0.455 203 R N -0.108 120.152 120.500 -0.400 0.000 2.189 203 R HA 0.084 4.424 4.340 -0.000 0.000 0.218 203 R C 2.297 178.153 176.300 -0.739 0.000 1.074 203 R CA 0.379 56.038 56.100 -0.736 0.000 0.991 203 R CB 0.019 29.486 30.300 -1.387 0.000 0.883 203 R HN 0.286 nan 8.270 nan 0.000 0.457 204 I N -1.062 119.174 120.570 -0.557 0.000 2.400 204 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 204 I C 1.069 176.823 176.117 -0.606 0.000 1.109 204 I CA 1.204 62.202 61.300 -0.504 0.000 1.425 204 I CB 0.090 37.657 38.000 -0.723 0.000 1.094 204 I HN 0.088 nan 8.210 nan 0.000 0.425 205 Y N 0.460 120.736 120.300 -0.039 0.000 2.467 205 Y HA 0.389 4.939 4.550 -0.000 0.000 0.250 205 Y C 1.474 177.355 175.900 -0.032 0.000 1.155 205 Y CA 0.026 58.114 58.100 -0.019 0.000 1.249 205 Y CB 0.447 38.901 38.460 -0.011 0.000 1.146 205 Y HN 0.178 nan 8.280 nan 0.000 0.524 206 G N 1.641 110.453 108.800 0.021 0.000 2.298 206 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.287 206 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.287 206 G C 0.339 175.253 174.900 0.024 0.000 1.075 206 G CA 0.662 45.764 45.100 0.003 0.000 0.960 206 G HN 0.451 nan 8.290 nan 0.000 0.502 207 T N -2.409 112.162 114.554 0.028 0.000 3.355 207 T HA 0.535 4.885 4.350 -0.000 0.000 0.276 207 T C 0.943 175.648 174.700 0.009 0.000 1.003 207 T CA 0.304 62.420 62.100 0.028 0.000 0.943 207 T CB 0.298 69.197 68.868 0.050 0.000 1.158 207 T HN 0.982 nan 8.240 nan 0.000 0.513 208 K N 0.000 120.394 120.400 -0.010 0.000 2.780 208 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 208 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 208 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543