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 2i0c_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TCVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVEDGA TMTFFKKSKI DATA SEQUENCE STYDKMWAFM SSRRQSVLVK SNEEGIQRVL TSDYAFLMES TTIEFVTQRN DATA SEQUENCE cNLTQIGGLI DSKGYGVGTP MGSPYRDKIT IAICQLQEEG KLHMMKEKWW DATA SEQUENCE RGNGcPS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.547 175.510 0.062 0.000 1.280 3 N CA 0.000 53.091 53.050 0.069 0.000 0.885 3 N CB 0.000 38.550 38.487 0.104 0.000 1.341 4 R N -0.211 120.319 120.500 0.050 0.000 2.679 4 R HA 0.396 4.736 4.340 -0.000 0.000 0.269 4 R C 0.514 176.838 176.300 0.041 0.000 1.076 4 R CA -0.536 55.585 56.100 0.035 0.000 1.160 4 R CB 0.205 30.518 30.300 0.021 0.000 1.054 4 R HN 0.584 nan 8.270 nan 0.000 0.507 5 S N 2.099 117.818 115.700 0.032 0.000 2.576 5 S HA 0.186 4.655 4.470 -0.000 0.000 0.276 5 S C 0.417 175.021 174.600 0.007 0.000 1.339 5 S CA -0.940 57.287 58.200 0.045 0.000 1.039 5 S CB 0.525 63.742 63.200 0.029 0.000 0.902 5 S HN 0.455 nan 8.310 nan 0.000 0.516 6 L N 2.686 123.899 121.223 -0.017 0.000 2.380 6 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 6 L C 0.068 176.905 176.870 -0.055 0.000 1.138 6 L CA -0.769 53.977 54.840 -0.157 0.000 0.832 6 L CB 0.330 42.116 42.059 -0.456 0.000 1.124 6 L HN 0.593 nan 8.230 nan 0.000 0.454 7 I N 3.958 124.479 120.570 -0.082 0.000 2.352 7 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 7 I C 0.166 176.227 176.117 -0.092 0.000 1.036 7 I CA -0.223 61.049 61.300 -0.047 0.000 1.336 7 I CB 1.319 39.294 38.000 -0.042 0.000 1.407 7 I HN 0.178 nan 8.210 nan 0.000 0.497 8 V N 5.754 125.624 119.914 -0.072 0.000 2.384 8 V HA 0.285 4.404 4.120 -0.000 0.000 0.287 8 V C 0.466 176.477 176.094 -0.138 0.000 1.020 8 V CA -0.555 61.665 62.300 -0.133 0.000 0.850 8 V CB 1.759 33.485 31.823 -0.161 0.000 0.987 8 V HN 0.827 nan 8.190 nan 0.000 0.436 9 T N 3.688 118.154 114.554 -0.146 0.000 2.909 9 T HA 0.615 4.965 4.350 -0.000 0.000 0.286 9 T C -0.150 174.439 174.700 -0.185 0.000 1.002 9 T CA 0.212 62.223 62.100 -0.147 0.000 1.074 9 T CB 1.326 70.120 68.868 -0.123 0.000 0.984 9 T HN 0.934 nan 8.240 nan 0.000 0.495 10 T N 2.873 117.298 114.554 -0.216 0.000 2.665 10 T HA 0.667 5.017 4.350 -0.000 0.000 0.303 10 T C -1.900 172.639 174.700 -0.268 0.000 1.334 10 T CA -0.621 61.328 62.100 -0.252 0.000 1.011 10 T CB 1.019 69.695 68.868 -0.321 0.000 1.573 10 T HN 0.667 nan 8.240 nan 0.000 0.492 11 I N 1.477 121.873 120.570 -0.289 0.000 2.752 11 I HA 0.510 4.679 4.170 -0.000 0.000 0.295 11 I C -1.060 174.919 176.117 -0.230 0.000 1.219 11 I CA -1.133 59.992 61.300 -0.292 0.000 1.030 11 I CB 1.643 39.349 38.000 -0.490 0.000 1.259 11 I HN 0.617 nan 8.210 nan 0.000 0.423 12 L N 5.916 127.028 121.223 -0.185 0.000 2.513 12 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 12 L C -0.467 176.368 176.870 -0.059 0.000 1.187 12 L CA 0.644 55.393 54.840 -0.153 0.000 0.895 12 L CB 0.063 42.047 42.059 -0.125 0.000 1.147 12 L HN 0.514 nan 8.230 nan 0.000 0.483 13 E N 2.911 123.093 120.200 -0.030 0.000 2.539 13 E HA 0.106 4.456 4.350 -0.000 0.000 0.332 13 E C -0.954 175.654 176.600 0.012 0.000 0.910 13 E CA -0.368 56.077 56.400 0.074 0.000 0.785 13 E CB 0.949 30.767 29.700 0.195 0.000 1.406 13 E HN 0.488 nan 8.360 nan 0.000 0.391 14 E N 5.030 125.168 120.200 -0.102 0.000 2.384 14 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 14 E C -1.638 174.498 176.600 -0.773 0.000 1.012 14 E CA -1.442 54.734 56.400 -0.373 0.000 0.901 14 E CB 0.822 30.383 29.700 -0.232 0.000 0.967 14 E HN 0.295 nan 8.360 nan 0.000 0.435 15 P HA 0.040 nan 4.420 nan 0.000 0.259 15 P C -0.189 176.527 177.300 -0.973 0.000 1.530 15 P CA 0.158 62.542 63.100 -1.192 0.000 1.022 15 P CB 0.021 30.803 31.700 -1.528 0.000 1.514 16 Y N -0.033 119.994 120.300 -0.454 0.000 2.220 16 Y HA 0.033 4.582 4.550 -0.000 0.000 0.291 16 Y C 1.297 176.986 175.900 -0.351 0.000 1.129 16 Y CA 0.690 58.612 58.100 -0.296 0.000 1.161 16 Y CB -0.187 38.185 38.460 -0.146 0.000 0.997 16 Y HN -0.259 nan 8.280 nan 0.000 0.522 17 V N 1.891 121.702 119.914 -0.171 0.000 2.653 17 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 17 V C -0.819 175.163 176.094 -0.187 0.000 1.097 17 V CA -0.997 61.180 62.300 -0.206 0.000 0.908 17 V CB 1.668 33.364 31.823 -0.213 0.000 1.024 17 V HN 0.152 nan 8.190 nan 0.000 0.435 18 L N 0.443 121.576 121.223 -0.151 0.000 2.397 18 L HA 0.790 5.130 4.340 -0.000 0.000 0.251 18 L C -1.096 175.738 176.870 -0.061 0.000 1.064 18 L CA -0.983 53.784 54.840 -0.121 0.000 0.859 18 L CB 1.995 44.019 42.059 -0.059 0.000 1.468 18 L HN 0.346 nan 8.230 nan 0.000 0.411 19 F N 0.997 120.981 119.950 0.056 0.000 2.438 19 F HA 0.362 4.889 4.527 0.000 0.000 0.356 19 F C 0.837 176.616 175.800 -0.036 0.000 1.099 19 F CA -0.335 57.635 58.000 -0.050 0.000 1.185 19 F CB 1.060 40.009 39.000 -0.086 0.000 1.115 19 F HN 0.400 nan 8.300 nan 0.000 0.526 20 K N 3.728 124.212 120.400 0.139 0.000 2.527 20 K HA -0.011 4.309 4.320 -0.000 0.000 0.278 20 K C -0.032 176.610 176.600 0.070 0.000 0.981 20 K CA 0.096 56.440 56.287 0.095 0.000 1.009 20 K CB 0.417 32.950 32.500 0.055 0.000 0.895 20 K HN 0.433 nan 8.250 nan 0.000 0.493 21 K N 2.364 122.804 120.400 0.066 0.000 2.312 21 K HA 0.106 4.426 4.320 -0.000 0.000 0.287 21 K C -0.250 176.356 176.600 0.010 0.000 1.062 21 K CA -0.059 56.250 56.287 0.036 0.000 0.934 21 K CB 1.171 33.697 32.500 0.044 0.000 1.027 21 K HN 0.734 nan 8.250 nan 0.000 0.478 22 S N 1.079 116.767 115.700 -0.019 0.000 2.550 22 S HA 0.208 4.678 4.470 -0.000 0.000 0.270 22 S C 0.217 174.793 174.600 -0.040 0.000 1.145 22 S CA -0.784 57.399 58.200 -0.028 0.000 0.852 22 S CB 1.250 64.428 63.200 -0.037 0.000 1.119 22 S HN 0.514 nan 8.310 nan 0.000 0.465 23 D N 2.223 122.605 120.400 -0.029 0.000 2.081 23 D HA -0.023 4.617 4.640 -0.000 0.000 0.194 23 D C 0.329 176.606 176.300 -0.039 0.000 0.986 23 D CA 1.255 55.238 54.000 -0.028 0.000 0.837 23 D CB -0.531 40.260 40.800 -0.016 0.000 0.985 23 D HN 0.600 nan 8.370 nan 0.000 0.448 24 K N 1.302 121.682 120.400 -0.034 0.000 2.168 24 K HA 0.255 4.575 4.320 -0.000 0.000 0.258 24 K C -2.279 174.268 176.600 -0.088 0.000 1.010 24 K CA -1.514 54.751 56.287 -0.037 0.000 0.929 24 K CB 0.456 32.952 32.500 -0.005 0.000 0.998 24 K HN 0.138 nan 8.250 nan 0.000 0.479 25 P HA 0.126 nan 4.420 nan 0.000 0.271 25 P C -0.753 176.264 177.300 -0.472 0.000 1.216 25 P CA 0.113 63.040 63.100 -0.289 0.000 0.771 25 P CB 0.510 32.074 31.700 -0.226 0.000 0.864 26 L N 3.534 124.384 121.223 -0.622 0.000 2.334 26 L HA 0.532 4.872 4.340 -0.000 0.000 0.270 26 L C -0.019 176.340 176.870 -0.852 0.000 1.018 26 L CA -0.972 53.554 54.840 -0.524 0.000 0.811 26 L CB 0.837 42.740 42.059 -0.260 0.000 1.271 26 L HN 0.343 nan 8.230 nan 0.000 0.443 27 Y N -0.570 119.705 120.300 -0.043 0.000 2.570 27 Y HA 0.644 5.194 4.550 -0.000 0.000 0.345 27 Y C 0.930 176.830 175.900 0.000 0.000 1.014 27 Y CA -0.078 58.006 58.100 -0.027 0.000 1.063 27 Y CB 1.742 40.193 38.460 -0.016 0.000 1.272 27 Y HN 0.791 nan 8.280 nan 0.000 0.477 28 G N 1.572 110.484 108.800 0.186 0.000 2.602 28 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.306 28 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.306 28 G C 0.765 175.784 174.900 0.198 0.000 1.301 28 G CA 0.791 45.996 45.100 0.175 0.000 0.974 28 G HN 0.753 nan 8.290 nan 0.000 0.547 29 N N 0.728 119.570 118.700 0.237 0.000 2.258 29 N HA -0.076 4.664 4.740 -0.000 0.000 0.187 29 N C 1.634 177.299 175.510 0.259 0.000 1.012 29 N CA 1.512 54.765 53.050 0.338 0.000 0.870 29 N CB -0.404 38.227 38.487 0.240 0.000 0.977 29 N HN 0.585 nan 8.380 nan 0.000 0.434 30 D N 0.482 120.955 120.400 0.122 0.000 2.350 30 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 30 D C 1.508 177.786 176.300 -0.037 0.000 0.968 30 D CA 0.437 54.472 54.000 0.058 0.000 0.894 30 D CB 0.099 40.925 40.800 0.043 0.000 0.909 30 D HN 0.218 nan 8.370 nan 0.000 0.520 31 R N -1.247 119.141 120.500 -0.187 0.000 2.189 31 R HA 0.051 4.391 4.340 -0.000 0.000 0.218 31 R C 0.115 176.151 176.300 -0.440 0.000 1.074 31 R CA 0.434 56.279 56.100 -0.425 0.000 0.991 31 R CB 0.127 29.981 30.300 -0.743 0.000 0.883 31 R HN 0.150 nan 8.270 nan 0.000 0.457 32 F N 0.261 120.263 119.950 0.087 0.000 2.523 32 F HA 0.320 4.847 4.527 -0.000 0.000 0.329 32 F C 0.247 176.049 175.800 0.002 0.000 1.061 32 F CA -1.112 56.890 58.000 0.003 0.000 0.967 32 F CB 1.495 40.455 39.000 -0.067 0.000 1.218 32 F HN -0.078 nan 8.300 nan 0.000 0.480 33 E N 0.161 120.453 120.200 0.153 0.000 2.445 33 E HA 0.828 5.178 4.350 -0.000 0.000 0.279 33 E C -0.890 175.550 176.600 -0.268 0.000 1.018 33 E CA -1.373 55.059 56.400 0.054 0.000 0.816 33 E CB 2.471 32.291 29.700 0.199 0.000 1.356 33 E HN 0.978 nan 8.360 nan 0.000 0.462 34 G N -0.214 108.139 108.800 -0.744 0.000 2.333 34 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.330 34 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.330 34 G C -0.586 173.526 174.900 -1.313 0.000 1.465 34 G CA -0.333 43.898 45.100 -1.448 0.000 0.996 34 G HN 0.671 nan 8.290 nan 0.000 0.655 35 Y N 0.010 119.345 120.300 -1.608 0.000 2.102 35 Y HA -0.228 4.322 4.550 -0.000 0.000 0.280 35 Y C 2.989 178.703 175.900 -0.309 0.000 1.178 35 Y CA 3.227 60.896 58.100 -0.718 0.000 1.146 35 Y CB -0.327 38.005 38.460 -0.213 0.000 0.968 35 Y HN 0.591 nan 8.280 nan 0.000 0.504 36 C N -0.121 119.114 119.300 -0.109 0.000 2.435 36 C HA -0.140 4.320 4.460 -0.000 0.000 0.279 36 C C 2.647 177.475 174.990 -0.270 0.000 1.321 36 C CA 0.615 59.535 59.018 -0.164 0.000 1.752 36 C CB -1.307 26.393 27.740 -0.067 0.000 1.959 36 C HN 0.607 nan 8.230 nan 0.000 0.500 37 I N 1.036 121.452 120.570 -0.255 0.000 2.406 37 I HA -0.077 4.093 4.170 -0.000 0.000 0.249 37 I C 2.097 178.130 176.117 -0.139 0.000 1.122 37 I CA 1.585 62.778 61.300 -0.179 0.000 1.431 37 I CB -1.498 36.443 38.000 -0.098 0.000 1.087 37 I HN 0.278 nan 8.210 nan 0.000 0.424 38 D N 0.891 121.207 120.400 -0.141 0.000 2.104 38 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 38 D C 2.147 178.334 176.300 -0.188 0.000 0.994 38 D CA 1.030 54.980 54.000 -0.082 0.000 0.830 38 D CB -0.359 40.456 40.800 0.025 0.000 0.959 38 D HN 0.139 nan 8.370 nan 0.000 0.452 39 L N 0.533 121.546 121.223 -0.351 0.000 1.989 39 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 39 L C 2.150 178.866 176.870 -0.258 0.000 1.071 39 L CA 1.453 56.071 54.840 -0.370 0.000 0.749 39 L CB -0.998 40.718 42.059 -0.571 0.000 0.890 39 L HN 0.064 nan 8.230 nan 0.000 0.431 40 L N -0.004 121.053 121.223 -0.277 0.000 2.013 40 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 40 L C 2.763 179.472 176.870 -0.268 0.000 1.073 40 L CA 2.114 56.772 54.840 -0.304 0.000 0.753 40 L CB -0.905 40.893 42.059 -0.436 0.000 0.890 40 L HN 0.426 nan 8.230 nan 0.000 0.432 41 R N -0.707 119.697 120.500 -0.161 0.000 2.081 41 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 41 R C 2.060 178.319 176.300 -0.069 0.000 1.131 41 R CA 1.564 57.646 56.100 -0.029 0.000 0.960 41 R CB -0.178 30.140 30.300 0.030 0.000 0.856 41 R HN 0.484 nan 8.270 nan 0.000 0.436 42 E N 0.758 120.904 120.200 -0.091 0.000 2.106 42 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 42 E C 2.176 178.717 176.600 -0.099 0.000 0.984 42 E CA 0.908 57.260 56.400 -0.079 0.000 0.806 42 E CB -0.191 29.465 29.700 -0.073 0.000 0.750 42 E HN 0.402 nan 8.360 nan 0.000 0.458 43 L N 1.347 122.503 121.223 -0.111 0.000 2.083 43 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 43 L C 2.762 179.456 176.870 -0.293 0.000 1.083 43 L CA 1.439 56.239 54.840 -0.067 0.000 0.752 43 L CB -0.589 41.515 42.059 0.074 0.000 0.899 43 L HN 0.150 nan 8.230 nan 0.000 0.433 44 S N -0.796 114.569 115.700 -0.560 0.000 2.382 44 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 44 S C 2.039 176.322 174.600 -0.527 0.000 1.027 44 S CA 1.635 59.174 58.200 -1.101 0.000 0.991 44 S CB -0.828 62.072 63.200 -0.500 0.000 0.823 44 S HN 0.581 nan 8.310 nan 0.000 0.469 45 T N -0.280 114.125 114.554 -0.248 0.000 3.014 45 T HA 0.252 4.602 4.350 -0.000 0.000 0.263 45 T C 1.857 176.499 174.700 -0.098 0.000 1.078 45 T CA 0.630 62.648 62.100 -0.137 0.000 1.135 45 T CB -0.642 68.182 68.868 -0.073 0.000 0.895 45 T HN 0.424 nan 8.240 nan 0.000 0.480 46 I N 0.636 121.152 120.570 -0.089 0.000 2.252 46 I HA 0.009 4.179 4.170 -0.000 0.000 0.245 46 I C 2.109 178.222 176.117 -0.006 0.000 1.102 46 I CA 1.262 62.544 61.300 -0.031 0.000 1.385 46 I CB -0.112 37.884 38.000 -0.006 0.000 1.064 46 I HN 0.237 nan 8.210 nan 0.000 0.414 47 L N -0.161 121.054 121.223 -0.012 0.000 2.513 47 L HA 0.307 4.646 4.340 -0.000 0.000 0.222 47 L C 1.018 177.949 176.870 0.102 0.000 1.096 47 L CA 0.265 55.170 54.840 0.108 0.000 0.857 47 L CB -0.081 42.183 42.059 0.341 0.000 1.026 47 L HN 0.356 nan 8.230 nan 0.000 0.469 48 G N 1.558 110.325 108.800 -0.056 0.000 2.546 48 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.285 48 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.285 48 G C -0.391 174.579 174.900 0.117 0.000 1.105 48 G CA 0.116 45.212 45.100 -0.007 0.000 1.189 48 G HN 0.278 nan 8.290 nan 0.000 0.534 49 F N -0.933 119.091 119.950 0.123 0.000 2.626 49 F HA 0.923 5.450 4.527 -0.000 0.000 0.311 49 F C 0.094 175.963 175.800 0.115 0.000 1.088 49 F CA -1.145 56.928 58.000 0.122 0.000 0.949 49 F CB 0.964 40.045 39.000 0.136 0.000 1.322 49 F HN 0.475 nan 8.300 nan 0.000 0.461 50 T N -0.461 114.303 114.554 0.351 0.000 2.952 50 T HA 0.821 5.171 4.350 -0.000 0.000 0.286 50 T C -1.258 173.607 174.700 0.275 0.000 1.024 50 T CA -0.535 61.633 62.100 0.113 0.000 1.029 50 T CB 1.897 70.748 68.868 -0.027 0.000 1.094 50 T HN 1.114 nan 8.240 nan 0.000 0.515 51 Y N -2.065 118.344 120.300 0.181 0.000 2.638 51 Y HA 0.779 5.329 4.550 -0.000 0.000 0.335 51 Y C -1.066 174.874 175.900 0.067 0.000 1.155 51 Y CA -1.400 56.773 58.100 0.122 0.000 1.046 51 Y CB 1.382 39.965 38.460 0.204 0.000 1.303 51 Y HN 0.927 nan 8.280 nan 0.000 0.460 52 E N 2.011 122.355 120.200 0.241 0.000 2.246 52 E HA 0.549 4.899 4.350 -0.000 0.000 0.266 52 E C -1.779 174.925 176.600 0.173 0.000 0.880 52 E CA -0.771 55.728 56.400 0.165 0.000 0.762 52 E CB 1.748 31.497 29.700 0.082 0.000 1.180 52 E HN 0.768 nan 8.360 nan 0.000 0.416 53 I N 4.420 125.096 120.570 0.177 0.000 2.365 53 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 53 I C 0.131 176.252 176.117 0.007 0.000 1.004 53 I CA -0.446 60.858 61.300 0.008 0.000 1.311 53 I CB 0.834 38.740 38.000 -0.155 0.000 1.401 53 I HN 0.334 nan 8.210 nan 0.000 0.491 54 R N 6.963 127.423 120.500 -0.067 0.000 2.532 54 R HA 0.515 4.855 4.340 -0.000 0.000 0.297 54 R C -1.199 175.054 176.300 -0.077 0.000 0.984 54 R CA -1.002 55.091 56.100 -0.012 0.000 0.884 54 R CB 1.885 32.190 30.300 0.009 0.000 1.182 54 R HN 0.529 nan 8.270 nan 0.000 0.442 55 L N 2.332 123.537 121.223 -0.029 0.000 2.453 55 L HA 0.113 4.452 4.340 -0.000 0.000 0.272 55 L C 0.950 177.789 176.870 -0.053 0.000 1.182 55 L CA -0.356 54.444 54.840 -0.065 0.000 0.858 55 L CB 0.800 42.870 42.059 0.019 0.000 1.120 55 L HN 0.327 nan 8.230 nan 0.000 0.474 56 V N 4.513 124.370 119.914 -0.095 0.000 2.557 56 V HA -0.100 4.020 4.120 -0.000 0.000 0.301 56 V C 1.427 177.499 176.094 -0.038 0.000 1.026 56 V CA 0.568 62.822 62.300 -0.076 0.000 1.137 56 V CB 0.819 32.575 31.823 -0.112 0.000 0.917 56 V HN 0.974 nan 8.190 nan 0.000 0.484 57 E N 3.686 123.877 120.200 -0.016 0.000 2.049 57 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 57 E C 1.364 177.968 176.600 0.006 0.000 1.007 57 E CA 2.037 58.440 56.400 0.005 0.000 0.809 57 E CB 0.035 29.741 29.700 0.009 0.000 0.749 57 E HN 1.068 nan 8.360 nan 0.000 0.450 58 D N -1.427 118.974 120.400 0.002 0.000 2.349 58 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 58 D C 1.216 177.519 176.300 0.004 0.000 1.029 58 D CA 0.879 54.886 54.000 0.011 0.000 0.879 58 D CB 0.060 40.874 40.800 0.023 0.000 0.906 58 D HN 0.375 nan 8.370 nan 0.000 0.528 59 G N -0.005 108.781 108.800 -0.023 0.000 2.168 59 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 59 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 59 G C 0.163 175.023 174.900 -0.066 0.000 0.977 59 G CA 0.631 45.704 45.100 -0.044 0.000 0.659 59 G HN 0.531 nan 8.290 nan 0.000 0.533 60 K N -1.630 118.740 120.400 -0.049 0.000 2.238 60 K HA 0.650 4.970 4.320 -0.000 0.000 0.239 60 K C 0.616 177.179 176.600 -0.061 0.000 0.987 60 K CA -1.037 55.252 56.287 0.004 0.000 0.857 60 K CB 1.071 33.626 32.500 0.090 0.000 1.154 60 K HN 0.011 nan 8.250 nan 0.000 0.439 61 Y N 0.334 120.678 120.300 0.073 0.000 2.231 61 Y HA 0.134 4.684 4.550 -0.000 0.000 0.294 61 Y C 1.043 177.012 175.900 0.116 0.000 1.120 61 Y CA 0.932 59.075 58.100 0.071 0.000 1.141 61 Y CB 0.614 39.118 38.460 0.074 0.000 1.022 61 Y HN 0.794 nan 8.280 nan 0.000 0.523 62 G N -0.543 108.466 108.800 0.348 0.000 2.542 62 G HA2 0.464 4.424 3.960 -0.000 0.000 0.391 62 G HA3 0.464 4.424 3.960 -0.000 0.000 0.391 62 G C -1.539 173.645 174.900 0.473 0.000 1.551 62 G CA -0.593 44.733 45.100 0.376 0.000 0.946 62 G HN 0.461 nan 8.290 nan 0.000 0.662 63 A N 1.961 124.968 122.820 0.312 0.000 2.583 63 A HA 0.932 5.252 4.320 -0.000 0.000 0.289 63 A C -0.381 176.914 177.584 -0.481 0.000 1.151 63 A CA -0.682 51.336 52.037 -0.032 0.000 0.695 63 A CB 1.421 20.416 19.000 -0.007 0.000 1.290 63 A HN 0.819 nan 8.150 nan 0.000 0.419 64 Q N 0.942 120.226 119.800 -0.860 0.000 2.243 64 Q HA 0.220 4.560 4.340 -0.000 0.000 0.252 64 Q C -1.019 174.741 176.000 -0.401 0.000 0.909 64 Q CA -0.579 54.696 55.803 -0.882 0.000 0.922 64 Q CB 1.607 29.776 28.738 -0.948 0.000 1.215 64 Q HN 0.742 nan 8.270 nan 0.000 0.427 65 D N 2.231 122.462 120.400 -0.283 0.000 2.425 65 D HA -0.080 4.559 4.640 -0.000 0.000 0.247 65 D C 0.218 176.442 176.300 -0.127 0.000 1.147 65 D CA 0.069 53.985 54.000 -0.141 0.000 0.879 65 D CB 0.903 41.653 40.800 -0.084 0.000 1.179 65 D HN 0.512 nan 8.370 nan 0.000 0.456 66 D N 2.902 123.256 120.400 -0.076 0.000 2.133 66 D HA -0.184 4.456 4.640 -0.000 0.000 0.192 66 D C 1.910 178.187 176.300 -0.040 0.000 1.001 66 D CA 1.736 55.707 54.000 -0.048 0.000 0.844 66 D CB 0.104 40.902 40.800 -0.003 0.000 0.944 66 D HN 0.460 nan 8.370 nan 0.000 0.447 67 V N 0.932 120.827 119.914 -0.030 0.000 2.283 67 V HA -0.113 4.007 4.120 -0.000 0.000 0.239 67 V C 1.712 177.791 176.094 -0.025 0.000 1.035 67 V CA 1.777 64.065 62.300 -0.020 0.000 1.018 67 V CB -0.970 30.847 31.823 -0.010 0.000 0.658 67 V HN 0.075 nan 8.190 nan 0.000 0.459 68 N N 0.996 119.680 118.700 -0.028 0.000 2.353 68 N HA 0.273 5.013 4.740 -0.000 0.000 0.185 68 N C 1.450 176.940 175.510 -0.034 0.000 1.098 68 N CA 0.831 53.869 53.050 -0.020 0.000 0.872 68 N CB 0.192 38.674 38.487 -0.008 0.000 0.970 68 N HN 0.934 nan 8.380 nan 0.000 0.467 69 G N -0.417 108.337 108.800 -0.077 0.000 2.168 69 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 69 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 69 G C -0.445 174.375 174.900 -0.133 0.000 0.997 69 G CA 0.344 45.367 45.100 -0.129 0.000 0.708 69 G HN 0.528 nan 8.290 nan 0.000 0.520 70 Q N -1.307 118.444 119.800 -0.082 0.000 2.293 70 Q HA 0.481 4.820 4.340 -0.000 0.000 0.251 70 Q C 0.133 176.087 176.000 -0.077 0.000 0.930 70 Q CA -0.566 55.238 55.803 0.001 0.000 0.893 70 Q CB 0.778 29.542 28.738 0.042 0.000 1.215 70 Q HN 0.445 nan 8.270 nan 0.000 0.425 71 W N 2.004 123.312 121.300 0.012 0.000 2.283 71 W HA 0.183 4.843 4.660 0.000 0.000 0.341 71 W C 0.502 177.030 176.519 0.016 0.000 1.206 71 W CA -0.049 57.305 57.345 0.016 0.000 1.294 71 W CB 0.561 30.026 29.460 0.008 0.000 1.154 71 W HN 0.715 nan 8.180 nan 0.000 0.613 72 N N 0.198 119.069 118.700 0.285 0.000 3.201 72 N HA 0.760 5.500 4.740 -0.000 0.000 0.344 72 N C 0.389 176.011 175.510 0.185 0.000 1.465 72 N CA -0.054 53.103 53.050 0.178 0.000 0.731 72 N CB -0.016 38.536 38.487 0.109 0.000 1.677 72 N HN 0.732 nan 8.380 nan 0.000 0.631 73 G N -0.413 108.453 108.800 0.110 0.000 2.601 73 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 73 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 73 G C 0.662 175.582 174.900 0.033 0.000 1.289 73 G CA 0.552 45.696 45.100 0.073 0.000 0.920 73 G HN 0.663 nan 8.290 nan 0.000 0.571 74 M N -0.482 119.117 119.600 -0.001 0.000 2.213 74 M HA -0.086 4.393 4.480 -0.000 0.000 0.263 74 M C 2.751 179.014 176.300 -0.061 0.000 1.062 74 M CA 1.857 57.129 55.300 -0.047 0.000 1.105 74 M CB -0.460 32.102 32.600 -0.063 0.000 1.385 74 M HN 0.371 nan 8.290 nan 0.000 0.417 75 V N 0.091 119.989 119.914 -0.027 0.000 2.295 75 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 75 V C 2.397 178.403 176.094 -0.147 0.000 1.049 75 V CA 2.006 64.215 62.300 -0.152 0.000 1.024 75 V CB -0.710 30.983 31.823 -0.216 0.000 0.648 75 V HN 0.421 nan 8.190 nan 0.000 0.447 76 R N 0.675 121.175 120.500 0.001 0.000 2.096 76 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 76 R C 2.109 178.388 176.300 -0.036 0.000 1.127 76 R CA 1.690 57.806 56.100 0.027 0.000 0.968 76 R CB -0.526 29.843 30.300 0.114 0.000 0.861 76 R HN 0.622 nan 8.270 nan 0.000 0.440 77 E N 0.144 120.315 120.200 -0.049 0.000 2.118 77 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 77 E C 1.978 178.501 176.600 -0.129 0.000 0.992 77 E CA 1.593 57.950 56.400 -0.071 0.000 0.804 77 E CB -0.188 29.469 29.700 -0.072 0.000 0.741 77 E HN 0.378 nan 8.360 nan 0.000 0.458 78 L N 0.559 121.673 121.223 -0.181 0.000 2.027 78 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 78 L C 2.553 179.217 176.870 -0.342 0.000 1.074 78 L CA 0.844 55.524 54.840 -0.268 0.000 0.745 78 L CB -0.427 41.457 42.059 -0.291 0.000 0.898 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 I N 0.175 120.583 120.570 -0.271 0.000 2.194 79 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 79 I C 1.730 177.741 176.117 -0.176 0.000 1.093 79 I CA 1.343 62.504 61.300 -0.233 0.000 1.355 79 I CB -0.399 37.514 38.000 -0.144 0.000 1.046 79 I HN 0.298 nan 8.210 nan 0.000 0.413 80 D N -0.693 119.646 120.400 -0.102 0.000 2.363 80 D HA -0.066 4.574 4.640 -0.000 0.000 0.220 80 D C 0.305 176.649 176.300 0.073 0.000 0.994 80 D CA 0.552 54.557 54.000 0.010 0.000 0.890 80 D CB -0.156 40.652 40.800 0.014 0.000 0.906 80 D HN 0.418 nan 8.370 nan 0.000 0.530 81 H N -1.342 117.700 119.070 -0.047 0.000 2.936 81 H HA -0.141 4.415 4.556 -0.000 0.000 0.276 81 H C 0.985 176.287 175.328 -0.044 0.000 1.216 81 H CA 0.813 56.832 56.048 -0.048 0.000 1.132 81 H CB -1.571 28.168 29.762 -0.037 0.000 1.303 81 H HN 0.128 nan 8.280 nan 0.000 0.370 82 K N -0.377 120.026 120.400 0.004 0.000 2.418 82 K HA 0.452 4.771 4.320 -0.000 0.000 0.195 82 K C 0.814 177.396 176.600 -0.029 0.000 1.035 82 K CA 0.809 57.094 56.287 -0.002 0.000 1.003 82 K CB 0.769 33.263 32.500 -0.009 0.000 0.793 82 K HN 0.332 nan 8.250 nan 0.000 0.494 83 A N 0.398 123.180 122.820 -0.064 0.000 2.498 83 A HA 0.287 4.606 4.320 -0.000 0.000 0.298 83 A C -0.570 176.945 177.584 -0.115 0.000 1.075 83 A CA -0.783 51.200 52.037 -0.090 0.000 0.714 83 A CB 1.276 20.209 19.000 -0.112 0.000 1.299 83 A HN -0.049 nan 8.150 nan 0.000 0.407 84 D N 0.019 120.335 120.400 -0.141 0.000 2.240 84 D HA 0.169 4.809 4.640 -0.000 0.000 0.206 84 D C 0.198 176.359 176.300 -0.232 0.000 0.963 84 D CA 1.312 55.199 54.000 -0.188 0.000 0.863 84 D CB 0.259 40.896 40.800 -0.272 0.000 0.973 84 D HN 0.450 nan 8.370 nan 0.000 0.501 85 L N -0.518 120.565 121.223 -0.233 0.000 2.415 85 L HA 0.627 4.967 4.340 -0.000 0.000 0.256 85 L C -1.084 175.680 176.870 -0.176 0.000 1.010 85 L CA -1.160 53.550 54.840 -0.215 0.000 0.826 85 L CB 2.428 44.333 42.059 -0.256 0.000 1.405 85 L HN -0.281 nan 8.230 nan 0.000 0.410 86 A N 1.412 124.147 122.820 -0.142 0.000 2.310 86 A HA 0.733 5.053 4.320 -0.000 0.000 0.304 86 A C -0.995 176.548 177.584 -0.069 0.000 1.231 86 A CA -0.433 51.535 52.037 -0.115 0.000 0.799 86 A CB 1.146 20.087 19.000 -0.099 0.000 1.162 86 A HN 0.339 nan 8.150 nan 0.000 0.486 87 V N 2.188 122.039 119.914 -0.105 0.000 2.293 87 V HA 0.766 4.886 4.120 -0.000 0.000 0.275 87 V C 0.338 176.375 176.094 -0.095 0.000 1.021 87 V CA 0.466 62.716 62.300 -0.084 0.000 0.815 87 V CB 0.302 32.025 31.823 -0.167 0.000 1.025 87 V HN 1.391 nan 8.190 nan 0.000 0.448 88 A N 6.507 129.321 122.820 -0.009 0.000 2.540 88 A HA 0.860 5.180 4.320 -0.000 0.000 0.291 88 A C -3.049 174.476 177.584 -0.099 0.000 1.083 88 A CA -1.063 50.938 52.037 -0.060 0.000 0.650 88 A CB 1.694 20.655 19.000 -0.065 0.000 1.292 88 A HN 0.425 nan 8.150 nan 0.000 0.435 89 P HA 0.290 nan 4.420 nan 0.000 0.230 89 P C -0.823 176.073 177.300 -0.674 0.000 1.791 89 P CA 0.085 62.452 63.100 -1.221 0.000 1.020 89 P CB -0.315 30.279 31.700 -1.844 0.000 1.977 90 L N 2.131 123.257 121.223 -0.161 0.000 2.283 90 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 90 L C 0.335 177.313 176.870 0.180 0.000 1.073 90 L CA -0.744 54.172 54.840 0.126 0.000 0.822 90 L CB 0.272 42.486 42.059 0.258 0.000 1.186 90 L HN 0.181 nan 8.230 nan 0.000 0.436 91 A N 6.416 129.311 122.820 0.125 0.000 2.520 91 A HA 0.282 4.602 4.320 -0.000 0.000 0.245 91 A C 0.200 177.619 177.584 -0.275 0.000 1.072 91 A CA -0.102 51.921 52.037 -0.023 0.000 0.761 91 A CB -0.386 18.572 19.000 -0.069 0.000 1.004 91 A HN 0.711 nan 8.150 nan 0.000 0.499 92 I N 3.365 123.599 120.570 -0.559 0.000 2.379 92 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 92 I C 0.674 176.469 176.117 -0.537 0.000 1.063 92 I CA 0.294 60.946 61.300 -1.081 0.000 1.351 92 I CB 0.724 38.192 38.000 -0.886 0.000 1.410 92 I HN 0.812 nan 8.210 nan 0.000 0.505 93 T N 1.163 115.499 114.554 -0.362 0.000 2.903 93 T HA 0.241 4.591 4.350 -0.000 0.000 0.299 93 T C 0.917 175.598 174.700 -0.032 0.000 1.093 93 T CA -0.834 61.191 62.100 -0.124 0.000 1.002 93 T CB 1.515 70.375 68.868 -0.012 0.000 1.127 93 T HN 0.568 nan 8.240 nan 0.000 0.488 94 C N 1.325 120.621 119.300 -0.006 0.000 2.398 94 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 94 C C 2.936 177.977 174.990 0.085 0.000 1.222 94 C CA 1.202 60.239 59.018 0.031 0.000 1.746 94 C CB -1.612 26.137 27.740 0.015 0.000 2.039 94 C HN 0.870 nan 8.230 nan 0.000 0.470 95 V N 0.157 120.148 119.914 0.129 0.000 2.490 95 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 95 V C 2.287 178.542 176.094 0.269 0.000 1.061 95 V CA 1.889 64.328 62.300 0.231 0.000 1.064 95 V CB -0.898 31.113 31.823 0.312 0.000 0.670 95 V HN 0.481 nan 8.190 nan 0.000 0.461 96 R N 0.391 121.004 120.500 0.189 0.000 2.090 96 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 96 R C 2.362 178.692 176.300 0.050 0.000 1.110 96 R CA 1.477 57.581 56.100 0.007 0.000 0.973 96 R CB -0.302 30.093 30.300 0.158 0.000 0.869 96 R HN 0.598 nan 8.270 nan 0.000 0.440 97 E N 0.616 120.924 120.200 0.180 0.000 2.333 97 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 97 E C 1.341 177.967 176.600 0.043 0.000 1.007 97 E CA 0.868 57.362 56.400 0.156 0.000 0.845 97 E CB 0.167 29.956 29.700 0.149 0.000 0.766 97 E HN 0.267 nan 8.360 nan 0.000 0.507 98 K N 0.093 120.515 120.400 0.037 0.000 2.365 98 K HA -0.062 4.258 4.320 -0.000 0.000 0.199 98 K C 1.805 178.389 176.600 -0.028 0.000 1.045 98 K CA 1.119 57.422 56.287 0.026 0.000 0.962 98 K CB 0.464 33.009 32.500 0.076 0.000 0.759 98 K HN 0.134 nan 8.250 nan 0.000 0.469 99 V N -2.219 117.618 119.914 -0.128 0.000 3.497 99 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 99 V C 0.457 176.387 176.094 -0.273 0.000 1.474 99 V CA -0.493 61.679 62.300 -0.213 0.000 1.025 99 V CB -0.281 31.323 31.823 -0.365 0.000 0.820 99 V HN 0.166 nan 8.190 nan 0.000 0.437 100 I N -2.904 117.482 120.570 -0.307 0.000 3.264 100 I HA 0.795 4.965 4.170 -0.000 0.000 0.315 100 I C -1.588 174.329 176.117 -0.333 0.000 1.154 100 I CA -0.775 60.305 61.300 -0.368 0.000 0.962 100 I CB 2.193 39.874 38.000 -0.532 0.000 1.265 100 I HN -0.200 nan 8.210 nan 0.000 0.463 101 D N 1.318 121.505 120.400 -0.355 0.000 2.228 101 D HA 0.625 5.265 4.640 -0.000 0.000 0.247 101 D C -1.385 174.696 176.300 -0.364 0.000 0.995 101 D CA 0.147 54.016 54.000 -0.217 0.000 0.903 101 D CB 2.061 42.795 40.800 -0.109 0.000 1.205 101 D HN 0.346 nan 8.370 nan 0.000 0.459 102 F N 0.086 120.019 119.950 -0.029 0.000 2.577 102 F HA 0.288 4.814 4.527 -0.000 0.000 0.318 102 F C 1.130 176.938 175.800 0.015 0.000 1.065 102 F CA -0.848 57.145 58.000 -0.010 0.000 0.929 102 F CB 1.537 40.524 39.000 -0.021 0.000 1.237 102 F HN 0.168 nan 8.300 nan 0.000 0.468 103 S N 1.142 116.989 115.700 0.245 0.000 2.626 103 S HA 0.274 4.744 4.470 -0.000 0.000 0.257 103 S C -0.254 174.443 174.600 0.161 0.000 1.288 103 S CA -0.955 57.354 58.200 0.181 0.000 0.980 103 S CB 0.425 63.744 63.200 0.198 0.000 0.975 103 S HN 0.676 nan 8.310 nan 0.000 0.577 104 K N 0.085 120.556 120.400 0.119 0.000 2.380 104 K HA 0.315 4.635 4.320 -0.000 0.000 0.267 104 K C -2.722 173.924 176.600 0.076 0.000 0.990 104 K CA -1.267 55.065 56.287 0.075 0.000 0.946 104 K CB -0.595 31.944 32.500 0.065 0.000 0.937 104 K HN 0.331 nan 8.250 nan 0.000 0.491 105 P HA 0.024 nan 4.420 nan 0.000 0.275 105 P C -0.457 176.850 177.300 0.011 0.000 1.227 105 P CA -0.407 62.634 63.100 -0.098 0.000 0.781 105 P CB 0.179 31.761 31.700 -0.196 0.000 0.906 106 F N 0.429 120.445 119.950 0.110 0.000 2.749 106 F HA 0.511 5.038 4.527 -0.001 0.000 0.300 106 F C 0.553 176.438 175.800 0.142 0.000 1.103 106 F CA -0.320 57.767 58.000 0.145 0.000 1.342 106 F CB 0.099 39.224 39.000 0.208 0.000 1.098 106 F HN 0.114 nan 8.300 nan 0.000 0.586 107 M N 1.308 120.833 119.600 -0.126 0.000 2.414 107 M HA 0.384 4.864 4.480 -0.000 0.000 0.287 107 M C -1.284 174.842 176.300 -0.290 0.000 1.181 107 M CA -0.470 54.774 55.300 -0.094 0.000 0.933 107 M CB 2.147 34.771 32.600 0.041 0.000 1.732 107 M HN 0.137 nan 8.290 nan 0.000 0.486 108 T N 2.256 116.663 114.554 -0.244 0.000 2.925 108 T HA 0.893 5.243 4.350 -0.000 0.000 0.285 108 T C -0.549 173.953 174.700 -0.330 0.000 1.021 108 T CA -0.637 61.284 62.100 -0.298 0.000 1.042 108 T CB 1.505 70.252 68.868 -0.200 0.000 1.037 108 T HN 0.785 nan 8.240 nan 0.000 0.481 109 L N -1.275 119.726 121.223 -0.370 0.000 2.963 109 L HA 1.024 5.364 4.340 -0.000 0.000 0.273 109 L C -0.281 176.418 176.870 -0.286 0.000 1.078 109 L CA -1.140 53.511 54.840 -0.316 0.000 0.970 109 L CB 1.060 42.887 42.059 -0.386 0.000 1.564 109 L HN 1.060 nan 8.230 nan 0.000 0.381 110 G N -0.555 108.100 108.800 -0.242 0.000 2.682 110 G HA2 0.693 4.653 3.960 -0.000 0.000 0.290 110 G HA3 0.693 4.653 3.960 -0.000 0.000 0.290 110 G C -1.600 173.152 174.900 -0.248 0.000 1.425 110 G CA -0.963 43.980 45.100 -0.261 0.000 0.807 110 G HN 0.650 nan 8.290 nan 0.000 0.482 111 I N 1.054 121.433 120.570 -0.317 0.000 2.474 111 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 111 I C 0.665 176.663 176.117 -0.198 0.000 1.048 111 I CA 0.142 61.275 61.300 -0.279 0.000 1.383 111 I CB 1.542 39.286 38.000 -0.427 0.000 1.412 111 I HN 0.434 nan 8.210 nan 0.000 0.531 112 S N 5.602 121.228 115.700 -0.124 0.000 2.903 112 S HA 0.700 5.170 4.470 -0.000 0.000 0.314 112 S C -0.868 173.701 174.600 -0.051 0.000 1.177 112 S CA -0.621 57.536 58.200 -0.072 0.000 0.859 112 S CB 1.287 64.462 63.200 -0.042 0.000 1.265 112 S HN 0.383 nan 8.310 nan 0.000 0.584 113 I N 2.049 122.611 120.570 -0.014 0.000 2.474 113 I HA 0.511 4.681 4.170 -0.000 0.000 0.294 113 I C -1.141 175.019 176.117 0.072 0.000 1.005 113 I CA -0.684 60.617 61.300 0.002 0.000 1.113 113 I CB 1.844 39.839 38.000 -0.009 0.000 1.289 113 I HN 0.400 nan 8.210 nan 0.000 0.436 114 L N 7.592 128.894 121.223 0.132 0.000 2.313 114 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 114 L C -1.406 175.652 176.870 0.313 0.000 1.013 114 L CA 0.023 54.993 54.840 0.217 0.000 0.816 114 L CB 0.979 43.209 42.059 0.286 0.000 1.236 114 L HN 0.509 nan 8.230 nan 0.000 0.419 115 Y N 3.614 123.973 120.300 0.098 0.000 2.829 115 Y HA 0.573 5.122 4.550 -0.000 0.000 0.322 115 Y C -0.644 175.302 175.900 0.078 0.000 1.357 115 Y CA -1.496 56.657 58.100 0.089 0.000 1.081 115 Y CB 1.378 39.871 38.460 0.056 0.000 1.339 115 Y HN 0.568 nan 8.280 nan 0.000 0.469 116 R N 2.140 122.263 120.500 -0.627 0.000 2.441 116 R HA 0.302 4.642 4.340 -0.000 0.000 0.284 116 R C -0.595 175.544 176.300 -0.269 0.000 1.070 116 R CA -0.689 55.158 56.100 -0.422 0.000 1.047 116 R CB 0.748 30.743 30.300 -0.509 0.000 1.016 116 R HN 0.498 nan 8.270 nan 0.000 0.477 117 K N 0.244 120.568 120.400 -0.125 0.000 2.414 117 K HA 0.066 4.386 4.320 -0.000 0.000 0.272 117 K C 0.834 177.389 176.600 -0.074 0.000 0.993 117 K CA 1.199 57.448 56.287 -0.064 0.000 0.964 117 K CB 0.706 33.185 32.500 -0.036 0.000 0.925 117 K HN 0.869 nan 8.250 nan 0.000 0.487 118 G N 1.114 109.892 108.800 -0.036 0.000 2.201 118 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.212 118 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.212 118 G C 0.236 175.133 174.900 -0.004 0.000 0.994 118 G CA 0.142 45.228 45.100 -0.024 0.000 0.644 118 G HN 0.643 nan 8.290 nan 0.000 0.508 119 T N 1.792 116.352 114.554 0.010 0.000 2.910 119 T HA 0.559 4.909 4.350 -0.000 0.000 0.293 119 T C -0.086 174.660 174.700 0.077 0.000 1.015 119 T CA -0.599 61.550 62.100 0.081 0.000 1.094 119 T CB 1.450 70.447 68.868 0.216 0.000 0.968 119 T HN 0.051 nan 8.240 nan 0.000 0.521 120 P HA 0.159 nan 4.420 nan 0.000 0.236 120 P C 0.316 177.646 177.300 0.050 0.000 1.177 120 P CA -0.017 63.113 63.100 0.050 0.000 0.773 120 P CB 0.026 31.749 31.700 0.039 0.000 0.878 121 I N 1.610 122.223 120.570 0.071 0.000 2.683 121 I HA -0.020 4.149 4.170 -0.000 0.000 0.286 121 I C 0.876 177.019 176.117 0.044 0.000 1.175 121 I CA 0.725 62.050 61.300 0.042 0.000 1.429 121 I CB -0.194 37.824 38.000 0.030 0.000 1.371 121 I HN -0.062 nan 8.210 nan 0.000 0.569 122 D N 2.840 123.253 120.400 0.020 0.000 2.594 122 D HA 0.157 4.797 4.640 -0.000 0.000 0.256 122 D C -0.429 175.880 176.300 0.014 0.000 1.393 122 D CA 0.111 54.125 54.000 0.023 0.000 0.797 122 D CB 0.619 41.431 40.800 0.020 0.000 1.110 122 D HN 0.664 nan 8.370 nan 0.000 0.495 123 S N -2.090 113.611 115.700 0.001 0.000 2.611 123 S HA 0.544 5.014 4.470 -0.000 0.000 0.270 123 S C 0.897 175.488 174.600 -0.015 0.000 1.131 123 S CA -0.341 57.862 58.200 0.004 0.000 0.826 123 S CB 0.741 63.947 63.200 0.010 0.000 1.095 123 S HN -0.058 nan 8.310 nan 0.000 0.461 124 A N 0.835 123.668 122.820 0.023 0.000 1.933 124 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 124 A C 1.702 179.271 177.584 -0.024 0.000 1.175 124 A CA 2.393 54.442 52.037 0.020 0.000 0.628 124 A CB -1.346 17.793 19.000 0.232 0.000 0.814 124 A HN 0.959 nan 8.150 nan 0.000 0.444 125 D N 0.083 120.476 120.400 -0.012 0.000 2.104 125 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 125 D C 1.302 177.571 176.300 -0.052 0.000 0.994 125 D CA 1.652 55.627 54.000 -0.042 0.000 0.830 125 D CB -0.219 40.556 40.800 -0.041 0.000 0.959 125 D HN 0.370 nan 8.370 nan 0.000 0.452 126 D N -0.404 119.968 120.400 -0.047 0.000 2.123 126 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 126 D C 2.055 178.302 176.300 -0.088 0.000 0.992 126 D CA 0.521 54.490 54.000 -0.052 0.000 0.833 126 D CB -0.376 40.402 40.800 -0.036 0.000 0.954 126 D HN 0.234 nan 8.370 nan 0.000 0.455 127 L N 0.801 121.937 121.223 -0.145 0.000 2.056 127 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 127 L C 2.140 178.857 176.870 -0.256 0.000 1.078 127 L CA 1.472 56.159 54.840 -0.256 0.000 0.749 127 L CB -0.763 41.049 42.059 -0.411 0.000 0.901 127 L HN -0.036 nan 8.230 nan 0.000 0.433 128 A N -1.214 121.483 122.820 -0.204 0.000 2.070 128 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 128 A C 2.182 179.747 177.584 -0.032 0.000 1.159 128 A CA 1.518 53.501 52.037 -0.090 0.000 0.656 128 A CB -0.440 18.542 19.000 -0.031 0.000 0.800 128 A HN 0.471 nan 8.150 nan 0.000 0.453 129 K N -0.698 119.675 120.400 -0.044 0.000 2.404 129 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 129 K C 0.161 176.745 176.600 -0.027 0.000 1.023 129 K CA 0.255 56.526 56.287 -0.025 0.000 1.094 129 K CB 0.204 32.689 32.500 -0.024 0.000 0.841 129 K HN 0.817 nan 8.250 nan 0.000 0.523 130 Q N -1.395 118.381 119.800 -0.041 0.000 2.495 130 Q HA 0.303 4.643 4.340 -0.000 0.000 0.283 130 Q C 0.276 176.237 176.000 -0.065 0.000 1.097 130 Q CA -0.812 54.967 55.803 -0.041 0.000 0.836 130 Q CB 1.137 29.851 28.738 -0.040 0.000 1.426 130 Q HN -0.038 nan 8.270 nan 0.000 0.459 131 T N -4.164 110.355 114.554 -0.058 0.000 3.087 131 T HA 0.304 4.654 4.350 -0.000 0.000 0.283 131 T C 0.547 175.212 174.700 -0.058 0.000 0.956 131 T CA -0.367 61.681 62.100 -0.087 0.000 0.894 131 T CB 0.026 68.869 68.868 -0.041 0.000 1.160 131 T HN 0.533 nan 8.240 nan 0.000 0.532 132 K N 1.107 121.488 120.400 -0.032 0.000 2.097 132 K HA 0.212 4.532 4.320 -0.000 0.000 0.205 132 K C 0.353 176.947 176.600 -0.009 0.000 1.050 132 K CA 0.780 57.065 56.287 -0.004 0.000 0.938 132 K CB -0.057 32.453 32.500 0.016 0.000 0.718 132 K HN 0.401 nan 8.250 nan 0.000 0.442 133 I N 1.986 122.527 120.570 -0.049 0.000 2.315 133 I HA 0.064 4.233 4.170 -0.000 0.000 0.291 133 I C 0.189 176.233 176.117 -0.122 0.000 1.006 133 I CA -0.349 60.904 61.300 -0.079 0.000 1.265 133 I CB 1.379 39.273 38.000 -0.177 0.000 1.387 133 I HN 0.073 nan 8.210 nan 0.000 0.475 134 E N 5.558 125.709 120.200 -0.083 0.000 2.322 134 E HA 0.518 4.868 4.350 -0.000 0.000 0.257 134 E C -1.503 174.971 176.600 -0.209 0.000 1.155 134 E CA -0.459 55.838 56.400 -0.172 0.000 0.936 134 E CB 1.482 31.280 29.700 0.164 0.000 1.130 134 E HN 0.492 nan 8.360 nan 0.000 0.465 135 Y N -2.748 117.441 120.300 -0.186 0.000 2.677 135 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 135 Y C -0.348 175.453 175.900 -0.165 0.000 1.196 135 Y CA -0.916 56.908 58.100 -0.460 0.000 1.059 135 Y CB 1.070 39.305 38.460 -0.375 0.000 1.315 135 Y HN 0.627 nan 8.280 nan 0.000 0.455 136 G N -0.114 108.677 108.800 -0.014 0.000 2.490 136 G HA2 0.840 4.800 3.960 -0.000 0.000 0.308 136 G HA3 0.840 4.800 3.960 -0.000 0.000 0.308 136 G C -1.969 173.107 174.900 0.293 0.000 1.286 136 G CA -0.314 44.919 45.100 0.221 0.000 0.825 136 G HN 1.579 nan 8.290 nan 0.000 0.479 137 A N -1.598 121.450 122.820 0.381 0.000 2.588 137 A HA 0.790 5.110 4.320 -0.000 0.000 0.290 137 A C -0.907 176.949 177.584 0.455 0.000 1.136 137 A CA -0.403 51.823 52.037 0.314 0.000 0.681 137 A CB 0.960 20.030 19.000 0.117 0.000 1.282 137 A HN 1.600 nan 8.150 nan 0.000 0.421 138 V N 1.593 121.734 119.914 0.378 0.000 2.585 138 V HA 0.115 4.235 4.120 -0.000 0.000 0.296 138 V C 0.840 177.093 176.094 0.265 0.000 1.035 138 V CA 0.191 62.705 62.300 0.357 0.000 1.084 138 V CB 0.860 32.875 31.823 0.321 0.000 0.953 138 V HN 0.877 nan 8.190 nan 0.000 0.483 139 E N 3.775 124.120 120.200 0.241 0.000 2.414 139 E HA 0.016 4.366 4.350 -0.000 0.000 0.263 139 E C -0.031 176.687 176.600 0.196 0.000 1.000 139 E CA -0.071 56.452 56.400 0.205 0.000 0.914 139 E CB 0.202 30.001 29.700 0.165 0.000 0.948 139 E HN 0.756 nan 8.360 nan 0.000 0.444 140 D N 1.905 122.410 120.400 0.174 0.000 2.800 140 D HA -0.149 4.491 4.640 -0.000 0.000 0.232 140 D C -0.227 176.196 176.300 0.205 0.000 1.137 140 D CA 1.272 55.367 54.000 0.158 0.000 0.718 140 D CB -1.331 39.555 40.800 0.143 0.000 1.084 140 D HN 0.541 nan 8.370 nan 0.000 0.432 141 G N -1.438 107.471 108.800 0.181 0.000 3.175 141 G HA2 0.671 4.630 3.960 -0.000 0.000 0.255 141 G HA3 0.671 4.630 3.960 -0.000 0.000 0.255 141 G C 0.913 175.873 174.900 0.102 0.000 1.352 141 G CA 0.047 45.236 45.100 0.149 0.000 1.037 141 G HN 0.168 nan 8.290 nan 0.000 0.556 142 A N -1.265 121.577 122.820 0.036 0.000 1.970 142 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 142 A C 2.325 179.949 177.584 0.067 0.000 1.170 142 A CA 2.368 54.438 52.037 0.055 0.000 0.645 142 A CB -0.800 18.200 19.000 0.001 0.000 0.816 142 A HN 0.530 nan 8.150 nan 0.000 0.447 143 T N -0.091 114.491 114.554 0.046 0.000 2.737 143 T HA -0.175 4.174 4.350 -0.000 0.000 0.265 143 T C 1.976 176.856 174.700 0.299 0.000 1.038 143 T CA 1.583 63.762 62.100 0.131 0.000 1.144 143 T CB -0.330 68.575 68.868 0.060 0.000 0.866 143 T HN 0.502 nan 8.240 nan 0.000 0.434 144 M N 1.049 120.778 119.600 0.215 0.000 2.082 144 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 144 M C 2.164 178.493 176.300 0.048 0.000 1.069 144 M CA 1.767 57.199 55.300 0.219 0.000 1.102 144 M CB -0.637 32.084 32.600 0.200 0.000 1.336 144 M HN 0.192 nan 8.290 nan 0.000 0.404 145 T N 0.614 115.179 114.554 0.019 0.000 2.746 145 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 145 T C 1.301 175.935 174.700 -0.109 0.000 1.039 145 T CA 1.709 63.755 62.100 -0.090 0.000 1.142 145 T CB -0.599 68.262 68.868 -0.012 0.000 0.866 145 T HN 0.528 nan 8.240 nan 0.000 0.444 146 F N 1.220 121.088 119.950 -0.137 0.000 2.065 146 F HA -0.158 4.368 4.527 -0.000 0.000 0.298 146 F C 1.714 177.318 175.800 -0.325 0.000 1.112 146 F CA 1.423 59.280 58.000 -0.239 0.000 1.212 146 F CB -0.538 38.275 39.000 -0.311 0.000 0.975 146 F HN 0.125 nan 8.300 nan 0.000 0.476 147 F N 0.608 120.478 119.950 -0.132 0.000 2.234 147 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 147 F C 2.506 178.028 175.800 -0.464 0.000 1.087 147 F CA 1.653 59.564 58.000 -0.148 0.000 1.340 147 F CB -0.670 38.448 39.000 0.197 0.000 1.031 147 F HN -0.076 nan 8.300 nan 0.000 0.500 148 K N 0.736 120.700 120.400 -0.726 0.000 2.057 148 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 148 K C 1.716 177.946 176.600 -0.616 0.000 1.050 148 K CA 1.228 56.732 56.287 -1.304 0.000 0.935 148 K CB -0.001 31.752 32.500 -1.244 0.000 0.715 148 K HN 0.141 nan 8.250 nan 0.000 0.439 149 K N 0.570 120.704 120.400 -0.443 0.000 2.400 149 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 149 K C 0.627 177.043 176.600 -0.308 0.000 1.033 149 K CA -0.035 56.063 56.287 -0.314 0.000 1.021 149 K CB 0.451 32.790 32.500 -0.269 0.000 0.808 149 K HN -0.025 nan 8.250 nan 0.000 0.505 150 S N 1.460 116.924 115.700 -0.393 0.000 2.533 150 S HA 0.058 4.528 4.470 -0.000 0.000 0.282 150 S C 0.822 175.328 174.600 -0.155 0.000 1.304 150 S CA -0.106 57.877 58.200 -0.362 0.000 1.063 150 S CB 0.595 63.516 63.200 -0.465 0.000 0.881 150 S HN 0.109 nan 8.310 nan 0.000 0.493 151 K N 3.286 123.610 120.400 -0.127 0.000 2.404 151 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 151 K C -0.106 176.465 176.600 -0.049 0.000 1.023 151 K CA -0.049 56.199 56.287 -0.065 0.000 1.094 151 K CB 0.127 32.592 32.500 -0.058 0.000 0.841 151 K HN 0.529 nan 8.250 nan 0.000 0.523 152 I N 1.205 121.744 120.570 -0.051 0.000 2.441 152 I HA -0.044 4.126 4.170 -0.000 0.000 0.287 152 I C 1.913 177.964 176.117 -0.109 0.000 1.049 152 I CA 0.325 61.578 61.300 -0.079 0.000 1.381 152 I CB 1.137 39.087 38.000 -0.083 0.000 1.409 152 I HN 0.022 nan 8.210 nan 0.000 0.523 153 S N 4.602 120.235 115.700 -0.112 0.000 2.369 153 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 153 S C 1.847 176.398 174.600 -0.082 0.000 1.043 153 S CA 2.662 60.816 58.200 -0.076 0.000 1.074 153 S CB -0.010 63.148 63.200 -0.071 0.000 0.962 153 S HN 0.815 nan 8.310 nan 0.000 0.433 154 T N 0.678 115.107 114.554 -0.208 0.000 2.684 154 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 154 T C 1.504 176.198 174.700 -0.011 0.000 1.036 154 T CA 1.970 63.954 62.100 -0.193 0.000 1.148 154 T CB -0.623 68.010 68.868 -0.391 0.000 0.863 154 T HN 0.682 nan 8.240 nan 0.000 0.436 155 Y N 0.967 121.360 120.300 0.155 0.000 2.314 155 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 155 Y C 2.585 178.685 175.900 0.334 0.000 1.129 155 Y CA 0.471 58.743 58.100 0.287 0.000 1.201 155 Y CB -0.226 38.215 38.460 -0.032 0.000 0.999 155 Y HN 0.219 nan 8.280 nan 0.000 0.541 156 D N 0.818 121.386 120.400 0.280 0.000 2.117 156 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 156 D C 1.994 178.467 176.300 0.289 0.000 0.982 156 D CA 1.310 55.469 54.000 0.265 0.000 0.828 156 D CB -0.028 40.853 40.800 0.134 0.000 0.967 156 D HN 0.098 nan 8.370 nan 0.000 0.464 157 K N -0.636 119.892 120.400 0.214 0.000 2.032 157 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 157 K C 2.263 179.033 176.600 0.284 0.000 1.048 157 K CA 1.339 57.742 56.287 0.195 0.000 0.927 157 K CB -0.070 32.503 32.500 0.122 0.000 0.712 157 K HN 0.191 nan 8.250 nan 0.000 0.441 158 M N -0.643 119.176 119.600 0.365 0.000 2.108 158 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 158 M C 2.090 178.685 176.300 0.493 0.000 1.066 158 M CA 1.627 57.210 55.300 0.472 0.000 1.107 158 M CB -0.520 32.313 32.600 0.388 0.000 1.356 158 M HN 0.432 nan 8.290 nan 0.000 0.406 159 W N 1.291 122.789 121.300 0.330 0.000 2.363 159 W HA -0.197 4.463 4.660 0.000 0.000 0.296 159 W C 2.238 178.855 176.519 0.163 0.000 1.212 159 W CA 1.576 59.064 57.345 0.238 0.000 1.260 159 W CB -0.114 29.488 29.460 0.237 0.000 1.131 159 W HN 0.246 nan 8.180 nan 0.000 0.530 160 A N 0.344 123.193 122.820 0.049 0.000 1.940 160 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 160 A C 1.802 179.289 177.584 -0.162 0.000 1.176 160 A CA 1.654 53.632 52.037 -0.100 0.000 0.631 160 A CB -1.487 17.545 19.000 0.052 0.000 0.814 160 A HN 0.429 nan 8.150 nan 0.000 0.446 161 F N 0.471 120.339 119.950 -0.136 0.000 2.075 161 F HA -0.162 4.364 4.527 -0.000 0.000 0.297 161 F C 2.339 177.941 175.800 -0.330 0.000 1.113 161 F CA 2.196 60.079 58.000 -0.196 0.000 1.218 161 F CB -0.360 38.541 39.000 -0.165 0.000 0.984 161 F HN 0.166 nan 8.300 nan 0.000 0.472 162 M N -0.862 118.510 119.600 -0.381 0.000 2.159 162 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 162 M C 2.491 178.348 176.300 -0.737 0.000 1.063 162 M CA 1.711 56.710 55.300 -0.502 0.000 1.110 162 M CB -0.850 31.635 32.600 -0.191 0.000 1.374 162 M HN 0.245 nan 8.290 nan 0.000 0.411 163 S N 0.656 115.681 115.700 -1.125 0.000 2.368 163 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 163 S C 2.062 176.331 174.600 -0.550 0.000 1.030 163 S CA 1.966 59.563 58.200 -1.006 0.000 0.999 163 S CB -0.297 62.179 63.200 -1.207 0.000 0.844 163 S HN 0.632 nan 8.310 nan 0.000 0.459 164 S N 0.610 115.999 115.700 -0.518 0.000 2.423 164 S HA 0.082 4.552 4.470 -0.000 0.000 0.231 164 S C 1.646 176.011 174.600 -0.391 0.000 1.014 164 S CA 0.436 58.407 58.200 -0.381 0.000 0.965 164 S CB -0.334 62.665 63.200 -0.335 0.000 0.785 164 S HN 0.535 nan 8.310 nan 0.000 0.495 165 R N 0.361 120.535 120.500 -0.543 0.000 2.509 165 R HA 0.338 4.678 4.340 -0.000 0.000 0.300 165 R C 1.911 178.025 176.300 -0.310 0.000 0.985 165 R CA -0.034 55.790 56.100 -0.460 0.000 1.092 165 R CB -0.016 29.852 30.300 -0.721 0.000 1.237 165 R HN 0.471 nan 8.270 nan 0.000 0.546 166 R N 1.744 122.065 120.500 -0.298 0.000 2.224 166 R HA -0.331 4.009 4.340 -0.000 0.000 0.255 166 R C 1.933 178.182 176.300 -0.086 0.000 1.130 166 R CA 2.409 58.399 56.100 -0.183 0.000 0.957 166 R CB -0.229 29.967 30.300 -0.174 0.000 0.907 166 R HN 0.227 nan 8.270 nan 0.000 0.446 167 Q N -0.966 118.782 119.800 -0.087 0.000 2.226 167 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 167 Q C 1.784 177.759 176.000 -0.042 0.000 0.975 167 Q CA 1.734 57.507 55.803 -0.050 0.000 0.866 167 Q CB 0.060 28.766 28.738 -0.052 0.000 0.915 167 Q HN 0.426 nan 8.270 nan 0.000 0.440 168 S N -1.374 114.291 115.700 -0.059 0.000 2.502 168 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 168 S C 1.565 176.159 174.600 -0.009 0.000 1.061 168 S CA 0.551 58.724 58.200 -0.045 0.000 0.935 168 S CB 0.377 63.545 63.200 -0.053 0.000 0.809 168 S HN 0.385 nan 8.310 nan 0.000 0.510 169 V N 0.192 120.120 119.914 0.024 0.000 3.506 169 V HA 0.484 4.604 4.120 -0.000 0.000 0.263 169 V C 0.356 176.598 176.094 0.246 0.000 1.203 169 V CA 0.107 62.525 62.300 0.197 0.000 1.133 169 V CB -0.551 31.388 31.823 0.194 0.000 0.802 169 V HN 0.285 nan 8.190 nan 0.000 0.459 170 L N 3.154 124.461 121.223 0.139 0.000 2.260 170 L HA 0.597 4.937 4.340 -0.000 0.000 0.289 170 L C -0.063 176.902 176.870 0.159 0.000 1.057 170 L CA -0.502 54.453 54.840 0.191 0.000 0.811 170 L CB 1.431 43.587 42.059 0.161 0.000 1.184 170 L HN 0.294 nan 8.230 nan 0.000 0.429 171 V N 1.177 121.213 119.914 0.204 0.000 3.177 171 V HA 0.446 4.566 4.120 -0.000 0.000 0.319 171 V C 0.831 177.011 176.094 0.144 0.000 1.125 171 V CA -0.746 61.624 62.300 0.116 0.000 1.029 171 V CB 1.737 33.581 31.823 0.035 0.000 1.119 171 V HN 0.842 nan 8.190 nan 0.000 0.452 172 K N 0.779 121.237 120.400 0.096 0.000 2.418 172 K HA 0.296 4.616 4.320 -0.000 0.000 0.195 172 K C 0.480 177.169 176.600 0.150 0.000 1.035 172 K CA 0.788 57.142 56.287 0.112 0.000 1.003 172 K CB 0.064 32.606 32.500 0.072 0.000 0.793 172 K HN 1.054 nan 8.250 nan 0.000 0.494 173 S N -1.136 114.660 115.700 0.161 0.000 2.587 173 S HA 0.253 4.723 4.470 -0.000 0.000 0.269 173 S C -0.229 174.516 174.600 0.241 0.000 1.154 173 S CA -1.028 57.297 58.200 0.208 0.000 0.824 173 S CB 1.000 64.285 63.200 0.142 0.000 1.118 173 S HN -0.023 nan 8.310 nan 0.000 0.462 174 N N 1.497 120.395 118.700 0.329 0.000 2.094 174 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 174 N C 1.490 177.113 175.510 0.189 0.000 1.023 174 N CA 1.966 55.253 53.050 0.394 0.000 0.857 174 N CB -0.498 38.219 38.487 0.383 0.000 1.013 174 N HN 0.885 nan 8.380 nan 0.000 0.426 175 E N 0.803 121.082 120.200 0.133 0.000 2.110 175 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 175 E C 1.753 178.348 176.600 -0.009 0.000 0.988 175 E CA 0.883 57.328 56.400 0.075 0.000 0.804 175 E CB 0.044 29.791 29.700 0.078 0.000 0.745 175 E HN 0.421 nan 8.360 nan 0.000 0.458 176 E N -0.686 119.489 120.200 -0.043 0.000 2.107 176 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 176 E C 1.959 178.399 176.600 -0.267 0.000 0.982 176 E CA 0.957 57.290 56.400 -0.111 0.000 0.809 176 E CB -0.145 29.515 29.700 -0.068 0.000 0.756 176 E HN 0.355 nan 8.360 nan 0.000 0.459 177 G N 1.056 109.567 108.800 -0.482 0.000 2.403 177 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 177 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 177 G C 1.558 176.097 174.900 -0.601 0.000 1.154 177 G CA 0.446 44.907 45.100 -1.064 0.000 0.784 177 G HN 0.208 nan 8.290 nan 0.000 0.538 178 I N -0.122 120.274 120.570 -0.290 0.000 2.315 178 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 178 I C 2.844 178.952 176.117 -0.016 0.000 1.117 178 I CA 0.853 62.145 61.300 -0.014 0.000 1.404 178 I CB -0.004 38.052 38.000 0.092 0.000 1.071 178 I HN 0.112 nan 8.210 nan 0.000 0.419 179 Q N 0.672 120.433 119.800 -0.065 0.000 2.123 179 Q HA -0.083 4.257 4.340 -0.000 0.000 0.199 179 Q C 2.249 178.207 176.000 -0.071 0.000 0.966 179 Q CA 1.389 57.163 55.803 -0.049 0.000 0.845 179 Q CB -0.120 28.587 28.738 -0.052 0.000 0.907 179 Q HN 0.255 nan 8.270 nan 0.000 0.439 180 R N -0.692 119.712 120.500 -0.160 0.000 2.091 180 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 180 R C 2.120 178.446 176.300 0.043 0.000 1.136 180 R CA 1.431 57.408 56.100 -0.205 0.000 0.959 180 R CB -0.558 29.346 30.300 -0.661 0.000 0.856 180 R HN 0.188 nan 8.270 nan 0.000 0.437 181 V N 1.529 121.546 119.914 0.172 0.000 2.343 181 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 181 V C 2.330 178.518 176.094 0.158 0.000 1.051 181 V CA 1.548 64.028 62.300 0.299 0.000 1.036 181 V CB -0.362 31.646 31.823 0.308 0.000 0.654 181 V HN 0.279 nan 8.190 nan 0.000 0.451 182 L N 0.360 121.632 121.223 0.080 0.000 2.313 182 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 182 L C 2.180 179.068 176.870 0.030 0.000 1.119 182 L CA 1.724 56.588 54.840 0.040 0.000 0.809 182 L CB -0.520 41.553 42.059 0.024 0.000 0.933 182 L HN 0.582 nan 8.230 nan 0.000 0.449 183 T N -5.119 109.455 114.554 0.033 0.000 3.040 183 T HA 0.229 4.579 4.350 -0.000 0.000 0.266 183 T C 0.416 175.141 174.700 0.042 0.000 1.005 183 T CA 0.137 62.250 62.100 0.023 0.000 0.906 183 T CB 0.255 69.123 68.868 -0.000 0.000 1.082 183 T HN 0.235 nan 8.240 nan 0.000 0.531 184 S N -0.194 115.559 115.700 0.089 0.000 2.615 184 S HA 0.495 4.965 4.470 -0.000 0.000 0.269 184 S C -1.945 172.796 174.600 0.234 0.000 1.161 184 S CA -0.919 57.355 58.200 0.122 0.000 0.817 184 S CB 1.167 64.416 63.200 0.082 0.000 1.131 184 S HN -0.024 nan 8.310 nan 0.000 0.467 185 D N 1.868 122.410 120.400 0.236 0.000 2.545 185 D HA 0.300 4.939 4.640 -0.000 0.000 0.227 185 D C -1.145 175.344 176.300 0.316 0.000 1.150 185 D CA 0.614 54.806 54.000 0.319 0.000 1.046 185 D CB -0.587 40.341 40.800 0.214 0.000 1.098 185 D HN 0.503 nan 8.370 nan 0.000 0.502 186 Y N 0.537 120.980 120.300 0.238 0.000 2.386 186 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 186 Y C -1.380 174.602 175.900 0.137 0.000 1.002 186 Y CA -1.075 57.097 58.100 0.121 0.000 1.068 186 Y CB 1.332 39.862 38.460 0.116 0.000 1.203 186 Y HN 0.190 nan 8.280 nan 0.000 0.443 187 A N 5.783 128.358 122.820 -0.409 0.000 2.324 187 A HA 0.663 4.983 4.320 -0.000 0.000 0.330 187 A C -2.041 175.397 177.584 -0.243 0.000 1.165 187 A CA -0.460 51.419 52.037 -0.263 0.000 0.813 187 A CB 0.495 19.227 19.000 -0.447 0.000 1.197 187 A HN 0.641 nan 8.150 nan 0.000 0.484 188 F N 3.401 123.280 119.950 -0.119 0.000 2.444 188 F HA 0.511 5.038 4.527 -0.000 0.000 0.342 188 F C -0.774 175.032 175.800 0.010 0.000 1.121 188 F CA -1.588 56.396 58.000 -0.027 0.000 0.997 188 F CB 1.255 40.381 39.000 0.210 0.000 1.130 188 F HN 0.323 nan 8.300 nan 0.000 0.454 189 L N 8.236 129.254 121.223 -0.342 0.000 2.265 189 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 189 L C -0.168 176.347 176.870 -0.592 0.000 1.058 189 L CA 0.009 54.651 54.840 -0.330 0.000 0.809 189 L CB 0.454 42.380 42.059 -0.222 0.000 1.179 189 L HN 0.894 nan 8.230 nan 0.000 0.429 190 M N 1.659 121.023 119.600 -0.394 0.000 3.084 190 M HA 0.517 4.997 4.480 -0.000 0.000 0.273 190 M C -1.211 174.996 176.300 -0.154 0.000 1.242 190 M CA -0.978 54.102 55.300 -0.365 0.000 0.819 190 M CB 2.185 34.501 32.600 -0.473 0.000 1.625 190 M HN 0.221 nan 8.290 nan 0.000 0.493 191 E N 1.275 121.429 120.200 -0.077 0.000 2.313 191 E HA 0.233 4.583 4.350 -0.000 0.000 0.276 191 E C 0.664 177.284 176.600 0.033 0.000 1.031 191 E CA 0.094 56.471 56.400 -0.038 0.000 0.857 191 E CB 1.324 31.026 29.700 0.004 0.000 1.040 191 E HN 0.760 nan 8.360 nan 0.000 0.408 192 S N 1.692 117.385 115.700 -0.012 0.000 2.420 192 S HA -0.248 4.222 4.470 -0.000 0.000 0.237 192 S C 1.874 176.544 174.600 0.118 0.000 1.023 192 S CA 1.781 59.999 58.200 0.030 0.000 0.991 192 S CB -0.731 62.450 63.200 -0.032 0.000 0.792 192 S HN 0.703 nan 8.310 nan 0.000 0.488 193 T N -0.300 114.350 114.554 0.158 0.000 2.777 193 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 193 T C 1.879 176.912 174.700 0.556 0.000 1.040 193 T CA 1.710 63.998 62.100 0.314 0.000 1.141 193 T CB -1.363 67.743 68.868 0.397 0.000 0.868 193 T HN 0.449 nan 8.240 nan 0.000 0.444 194 T N 1.980 116.813 114.554 0.464 0.000 2.904 194 T HA 0.213 4.563 4.350 -0.000 0.000 0.267 194 T C 1.946 176.871 174.700 0.377 0.000 1.059 194 T CA 0.708 63.074 62.100 0.442 0.000 1.137 194 T CB -0.378 68.718 68.868 0.380 0.000 0.879 194 T HN 0.351 nan 8.240 nan 0.000 0.467 195 I N 1.258 121.996 120.570 0.280 0.000 2.226 195 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 195 I C 2.824 179.078 176.117 0.228 0.000 1.100 195 I CA 1.394 62.826 61.300 0.219 0.000 1.374 195 I CB -0.368 37.718 38.000 0.144 0.000 1.057 195 I HN 0.376 nan 8.210 nan 0.000 0.413 196 E N 1.246 121.608 120.200 0.270 0.000 2.118 196 E HA -0.300 4.050 4.350 -0.000 0.000 0.195 196 E C 2.272 179.104 176.600 0.386 0.000 0.992 196 E CA 1.448 58.020 56.400 0.287 0.000 0.804 196 E CB -0.269 29.581 29.700 0.250 0.000 0.741 196 E HN 0.434 nan 8.360 nan 0.000 0.458 197 F N 1.081 121.227 119.950 0.326 0.000 2.102 197 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 197 F C 2.061 177.884 175.800 0.038 0.000 1.105 197 F CA 1.456 59.492 58.000 0.060 0.000 1.239 197 F CB -0.347 38.457 39.000 -0.327 0.000 0.991 197 F HN -0.104 nan 8.300 nan 0.000 0.474 198 V N 0.369 120.310 119.914 0.045 0.000 2.270 198 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 198 V C 2.617 178.674 176.094 -0.062 0.000 1.043 198 V CA 2.420 64.695 62.300 -0.042 0.000 1.014 198 V CB -1.243 30.665 31.823 0.142 0.000 0.645 198 V HN 0.618 nan 8.190 nan 0.000 0.447 199 T N -2.115 112.450 114.554 0.019 0.000 2.962 199 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 199 T C 1.644 176.335 174.700 -0.015 0.000 1.088 199 T CA 1.277 63.387 62.100 0.016 0.000 1.127 199 T CB -0.326 68.574 68.868 0.053 0.000 0.883 199 T HN 0.530 nan 8.240 nan 0.000 0.493 200 Q N 0.301 120.079 119.800 -0.036 0.000 2.435 200 Q HA 0.146 4.486 4.340 -0.000 0.000 0.207 200 Q C 2.585 178.526 176.000 -0.098 0.000 0.956 200 Q CA 1.110 56.888 55.803 -0.041 0.000 0.917 200 Q CB -0.097 28.634 28.738 -0.013 0.000 0.997 200 Q HN 0.789 nan 8.270 nan 0.000 0.497 201 R N 0.216 120.620 120.500 -0.159 0.000 2.453 201 R HA 0.125 4.465 4.340 -0.000 0.000 0.233 201 R C 0.337 176.571 176.300 -0.111 0.000 0.895 201 R CA 0.180 56.175 56.100 -0.177 0.000 1.028 201 R CB 0.247 30.347 30.300 -0.332 0.000 1.255 201 R HN 0.001 nan 8.270 nan 0.000 0.571 202 N N 0.089 118.741 118.700 -0.081 0.000 2.540 202 N HA 0.187 4.927 4.740 -0.000 0.000 0.275 202 N C -0.285 175.209 175.510 -0.027 0.000 1.053 202 N CA -0.538 52.486 53.050 -0.044 0.000 0.876 202 N CB 1.425 39.895 38.487 -0.028 0.000 1.284 202 N HN 0.171 nan 8.380 nan 0.000 0.518 203 c N 1.788 120.374 118.600 -0.024 0.000 2.539 203 c HA 0.156 4.726 4.570 -0.000 0.000 0.271 203 c C 1.757 175.838 174.090 -0.016 0.000 1.412 203 c CA -0.269 56.050 56.329 -0.017 0.000 1.729 203 c CB -1.143 41.357 42.510 -0.016 0.000 1.739 203 c HN 0.634 nan 8.230 nan 0.000 0.570 204 N N 0.560 119.248 118.700 -0.019 0.000 2.467 204 N HA 0.086 4.826 4.740 -0.000 0.000 0.184 204 N C -0.009 175.481 175.510 -0.032 0.000 1.106 204 N CA 0.615 53.648 53.050 -0.028 0.000 0.892 204 N CB 0.294 38.764 38.487 -0.029 0.000 0.969 204 N HN 0.338 nan 8.380 nan 0.000 0.454 205 L N -0.261 120.956 121.223 -0.010 0.000 2.330 205 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 205 L C 0.350 177.234 176.870 0.024 0.000 1.013 205 L CA -0.279 54.567 54.840 0.010 0.000 0.816 205 L CB 1.844 43.926 42.059 0.039 0.000 1.287 205 L HN -0.240 nan 8.230 nan 0.000 0.435 206 T N 0.986 115.567 114.554 0.046 0.000 2.894 206 T HA 0.310 4.660 4.350 -0.000 0.000 0.309 206 T C -1.132 173.618 174.700 0.084 0.000 1.208 206 T CA -0.519 61.613 62.100 0.054 0.000 1.016 206 T CB 1.370 70.259 68.868 0.036 0.000 1.192 206 T HN 0.606 nan 8.240 nan 0.000 0.491 207 Q N 3.042 122.886 119.800 0.073 0.000 2.314 207 Q HA 0.416 4.756 4.340 -0.000 0.000 0.258 207 Q C -0.737 175.302 176.000 0.065 0.000 0.954 207 Q CA -0.442 55.404 55.803 0.071 0.000 0.890 207 Q CB 0.446 29.216 28.738 0.053 0.000 1.210 207 Q HN 0.478 nan 8.270 nan 0.000 0.410 208 I N 3.860 124.470 120.570 0.066 0.000 2.354 208 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 208 I C 0.822 176.958 176.117 0.032 0.000 0.989 208 I CA 0.611 61.945 61.300 0.057 0.000 1.188 208 I CB 0.220 38.262 38.000 0.069 0.000 1.342 208 I HN 0.951 nan 8.210 nan 0.000 0.457 209 G N 4.774 113.589 108.800 0.026 0.000 2.741 209 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.222 209 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.222 209 G C 0.080 174.985 174.900 0.009 0.000 1.364 209 G CA -0.354 44.757 45.100 0.018 0.000 0.866 209 G HN 0.988 nan 8.290 nan 0.000 0.555 210 G N -1.617 107.185 108.800 0.004 0.000 2.543 210 G HA2 0.649 4.609 3.960 -0.000 0.000 0.267 210 G HA3 0.649 4.609 3.960 -0.000 0.000 0.267 210 G C -0.261 174.619 174.900 -0.033 0.000 1.406 210 G CA -0.598 44.495 45.100 -0.012 0.000 1.048 210 G HN 0.909 nan 8.290 nan 0.000 0.548 211 L N 0.205 121.394 121.223 -0.056 0.000 2.367 211 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 211 L C 1.588 178.385 176.870 -0.122 0.000 1.129 211 L CA 0.058 54.837 54.840 -0.103 0.000 0.839 211 L CB 1.113 43.100 42.059 -0.119 0.000 1.133 211 L HN 0.426 nan 8.230 nan 0.000 0.453 212 I N 1.725 122.178 120.570 -0.195 0.000 2.761 212 I HA -0.073 4.097 4.170 -0.000 0.000 0.261 212 I C 0.315 176.197 176.117 -0.391 0.000 1.198 212 I CA 0.673 61.815 61.300 -0.264 0.000 1.482 212 I CB 0.119 37.875 38.000 -0.407 0.000 1.100 212 I HN 0.796 nan 8.210 nan 0.000 0.445 213 D N -1.565 118.572 120.400 -0.439 0.000 2.779 213 D HA 0.200 4.839 4.640 -0.000 0.000 0.331 213 D C -1.009 175.102 176.300 -0.314 0.000 1.331 213 D CA -0.549 53.214 54.000 -0.395 0.000 0.866 213 D CB 1.469 41.871 40.800 -0.663 0.000 1.409 213 D HN -0.214 nan 8.370 nan 0.000 0.486 214 S N -0.967 114.582 115.700 -0.251 0.000 2.575 214 S HA 0.708 5.178 4.470 -0.000 0.000 0.278 214 S C -1.200 173.265 174.600 -0.225 0.000 1.139 214 S CA -0.575 57.493 58.200 -0.221 0.000 0.954 214 S CB 0.597 63.699 63.200 -0.162 0.000 1.054 214 S HN 0.759 nan 8.310 nan 0.000 0.483 215 K N 2.030 122.270 120.400 -0.267 0.000 2.499 215 K HA 0.795 5.115 4.320 -0.000 0.000 0.284 215 K C -0.276 176.115 176.600 -0.349 0.000 1.039 215 K CA -1.227 54.892 56.287 -0.280 0.000 0.873 215 K CB 0.577 32.908 32.500 -0.282 0.000 1.545 215 K HN 0.653 nan 8.250 nan 0.000 0.402 216 G N -0.309 108.263 108.800 -0.380 0.000 2.630 216 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 216 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 216 G C -1.700 172.882 174.900 -0.529 0.000 1.285 216 G CA -0.912 43.915 45.100 -0.456 0.000 0.958 216 G HN 0.412 nan 8.290 nan 0.000 0.479 217 Y N -0.593 119.387 120.300 -0.535 0.000 2.334 217 Y HA 0.564 5.114 4.550 -0.000 0.000 0.328 217 Y C 0.977 176.372 175.900 -0.842 0.000 1.130 217 Y CA -0.311 57.367 58.100 -0.704 0.000 1.163 217 Y CB 2.257 40.154 38.460 -0.938 0.000 1.207 217 Y HN 0.713 nan 8.280 nan 0.000 0.471 218 G N 0.877 109.565 108.800 -0.187 0.000 2.672 218 G HA2 0.499 4.459 3.960 -0.000 0.000 0.292 218 G HA3 0.499 4.459 3.960 -0.000 0.000 0.292 218 G C -1.852 173.310 174.900 0.435 0.000 1.375 218 G CA -0.773 44.385 45.100 0.096 0.000 0.890 218 G HN 0.420 nan 8.290 nan 0.000 0.476 219 V N 0.622 120.803 119.914 0.444 0.000 2.488 219 V HA 0.547 4.666 4.120 -0.000 0.000 0.277 219 V C 1.185 177.374 176.094 0.160 0.000 1.046 219 V CA 0.239 62.710 62.300 0.285 0.000 0.986 219 V CB 1.047 32.980 31.823 0.183 0.000 0.989 219 V HN 0.932 nan 8.190 nan 0.000 0.475 220 G N 3.342 112.147 108.800 0.007 0.000 2.400 220 G HA2 0.634 4.594 3.960 -0.000 0.000 0.301 220 G HA3 0.634 4.594 3.960 -0.000 0.000 0.301 220 G C -0.118 174.643 174.900 -0.231 0.000 1.154 220 G CA 0.054 44.982 45.100 -0.287 0.000 0.852 220 G HN 0.864 nan 8.290 nan 0.000 0.511 221 T N -0.340 114.045 114.554 -0.282 0.000 2.883 221 T HA 0.715 5.065 4.350 -0.000 0.000 0.296 221 T C -3.152 171.396 174.700 -0.252 0.000 1.117 221 T CA -1.854 60.124 62.100 -0.203 0.000 1.006 221 T CB 2.455 71.267 68.868 -0.095 0.000 1.191 221 T HN 0.245 nan 8.240 nan 0.000 0.508 222 P HA 0.266 nan 4.420 nan 0.000 0.272 222 P C -0.178 177.018 177.300 -0.174 0.000 1.223 222 P CA -0.614 62.322 63.100 -0.274 0.000 0.784 222 P CB 0.222 31.714 31.700 -0.347 0.000 0.923 223 M N 2.504 122.003 119.600 -0.168 0.000 2.255 223 M HA 0.189 4.668 4.480 -0.000 0.000 0.356 223 M C 1.335 177.616 176.300 -0.032 0.000 1.338 223 M CA 1.913 57.156 55.300 -0.095 0.000 0.962 223 M CB -1.315 31.241 32.600 -0.074 0.000 1.877 223 M HN 0.709 nan 8.290 nan 0.000 0.463 224 G N 2.699 111.486 108.800 -0.023 0.000 2.168 224 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 224 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 224 G C 0.323 175.231 174.900 0.014 0.000 0.977 224 G CA 0.558 45.658 45.100 0.000 0.000 0.659 224 G HN 1.075 nan 8.290 nan 0.000 0.533 225 S N 0.959 116.669 115.700 0.015 0.000 2.568 225 S HA 0.433 4.903 4.470 -0.000 0.000 0.282 225 S C 0.263 174.884 174.600 0.034 0.000 1.338 225 S CA -0.081 58.148 58.200 0.048 0.000 1.045 225 S CB 1.182 64.421 63.200 0.065 0.000 0.873 225 S HN 0.201 nan 8.310 nan 0.000 0.516 226 P HA -0.014 nan 4.420 nan 0.000 0.225 226 P C 0.655 177.872 177.300 -0.139 0.000 1.156 226 P CA 0.951 64.006 63.100 -0.076 0.000 0.787 226 P CB -0.113 31.504 31.700 -0.138 0.000 0.802 227 Y N 0.258 120.541 120.300 -0.028 0.000 2.421 227 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 227 Y C 2.899 178.792 175.900 -0.013 0.000 1.136 227 Y CA 0.767 58.848 58.100 -0.032 0.000 1.255 227 Y CB -0.469 37.937 38.460 -0.090 0.000 0.991 227 Y HN -0.161 nan 8.280 nan 0.000 0.552 228 R N 0.846 121.403 120.500 0.093 0.000 2.073 228 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 228 R C 1.129 177.467 176.300 0.063 0.000 1.134 228 R CA 2.118 58.259 56.100 0.069 0.000 0.952 228 R CB -0.410 29.912 30.300 0.035 0.000 0.850 228 R HN 0.353 nan 8.270 nan 0.000 0.433 229 D N 0.270 120.689 120.400 0.032 0.000 2.194 229 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 229 D C 1.840 178.159 176.300 0.032 0.000 0.964 229 D CA 0.805 54.821 54.000 0.026 0.000 0.846 229 D CB -0.015 40.788 40.800 0.005 0.000 0.962 229 D HN 0.283 nan 8.370 nan 0.000 0.490 230 K N 0.584 120.995 120.400 0.018 0.000 2.097 230 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 230 K C 2.296 178.962 176.600 0.110 0.000 1.049 230 K CA 0.585 56.898 56.287 0.043 0.000 0.933 230 K CB 0.096 32.596 32.500 -0.000 0.000 0.717 230 K HN 0.209 nan 8.250 nan 0.000 0.442 231 I N 0.871 121.525 120.570 0.141 0.000 2.202 231 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 231 I C 2.219 178.411 176.117 0.125 0.000 1.091 231 I CA 1.162 62.554 61.300 0.154 0.000 1.368 231 I CB -0.651 37.445 38.000 0.160 0.000 1.058 231 I HN 0.148 nan 8.210 nan 0.000 0.410 232 T N 1.703 116.322 114.554 0.108 0.000 2.665 232 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 232 T C 1.948 176.696 174.700 0.081 0.000 1.035 232 T CA 1.415 63.573 62.100 0.096 0.000 1.151 232 T CB -0.162 68.752 68.868 0.076 0.000 0.862 232 T HN 0.106 nan 8.240 nan 0.000 0.438 233 I N 1.585 122.196 120.570 0.068 0.000 2.208 233 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 233 I C 2.847 179.002 176.117 0.062 0.000 1.097 233 I CA 1.191 62.525 61.300 0.056 0.000 1.363 233 I CB -1.712 36.316 38.000 0.046 0.000 1.051 233 I HN 0.202 nan 8.210 nan 0.000 0.413 234 A N 0.777 123.643 122.820 0.077 0.000 1.898 234 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 234 A C 2.394 180.020 177.584 0.069 0.000 1.181 234 A CA 1.234 53.314 52.037 0.071 0.000 0.620 234 A CB -0.732 18.319 19.000 0.085 0.000 0.819 234 A HN 0.375 nan 8.150 nan 0.000 0.442 235 I N -0.739 119.885 120.570 0.090 0.000 2.286 235 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 235 I C 2.511 178.684 176.117 0.094 0.000 1.115 235 I CA 0.966 62.330 61.300 0.106 0.000 1.392 235 I CB -0.468 37.627 38.000 0.158 0.000 1.065 235 I HN 0.383 nan 8.210 nan 0.000 0.418 236 C N 0.138 119.485 119.300 0.079 0.000 2.413 236 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 236 C C 2.903 177.924 174.990 0.052 0.000 1.248 236 C CA 1.239 60.295 59.018 0.062 0.000 1.742 236 C CB -1.006 26.764 27.740 0.050 0.000 2.017 236 C HN 0.537 nan 8.230 nan 0.000 0.481 237 Q N 0.025 119.854 119.800 0.048 0.000 2.030 237 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 237 Q C 2.155 178.181 176.000 0.043 0.000 0.986 237 Q CA 1.660 57.487 55.803 0.039 0.000 0.843 237 Q CB -0.199 28.560 28.738 0.034 0.000 0.904 237 Q HN 0.662 nan 8.270 nan 0.000 0.420 238 L N 0.205 121.457 121.223 0.049 0.000 2.141 238 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 238 L C 2.705 179.618 176.870 0.072 0.000 1.094 238 L CA 1.319 56.191 54.840 0.052 0.000 0.763 238 L CB -0.412 41.673 42.059 0.045 0.000 0.908 238 L HN 0.417 nan 8.230 nan 0.000 0.437 239 Q N 0.285 120.133 119.800 0.080 0.000 2.049 239 Q HA -0.199 4.141 4.340 -0.000 0.000 0.198 239 Q C 2.029 178.066 176.000 0.062 0.000 0.971 239 Q CA 1.325 57.180 55.803 0.088 0.000 0.833 239 Q CB 0.120 28.912 28.738 0.091 0.000 0.896 239 Q HN 0.474 nan 8.270 nan 0.000 0.434 240 E N 0.523 120.751 120.200 0.047 0.000 2.058 240 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 240 E C 1.873 178.490 176.600 0.028 0.000 0.997 240 E CA 1.626 58.045 56.400 0.031 0.000 0.801 240 E CB -0.030 29.686 29.700 0.027 0.000 0.746 240 E HN 0.567 nan 8.360 nan 0.000 0.450 241 E N -0.695 119.526 120.200 0.035 0.000 2.285 241 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 241 E C 1.224 177.848 176.600 0.039 0.000 0.997 241 E CA 0.860 57.279 56.400 0.032 0.000 0.845 241 E CB 0.392 30.111 29.700 0.031 0.000 0.782 241 E HN 0.254 nan 8.360 nan 0.000 0.491 242 G N 1.559 110.393 108.800 0.058 0.000 2.183 242 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.168 242 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.168 242 G C 0.895 175.873 174.900 0.131 0.000 1.008 242 G CA 0.211 45.361 45.100 0.084 0.000 0.677 242 G HN 0.195 nan 8.290 nan 0.000 0.498 243 K N 0.666 121.127 120.400 0.101 0.000 2.062 243 K HA 0.276 4.596 4.320 -0.000 0.000 0.205 243 K C 2.487 179.159 176.600 0.120 0.000 1.051 243 K CA 1.532 57.875 56.287 0.094 0.000 0.941 243 K CB -0.396 32.137 32.500 0.056 0.000 0.719 243 K HN 0.426 nan 8.250 nan 0.000 0.440 244 L N -0.244 121.066 121.223 0.144 0.000 2.083 244 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 244 L C 2.442 179.468 176.870 0.260 0.000 1.083 244 L CA 1.802 56.764 54.840 0.204 0.000 0.752 244 L CB -0.639 41.561 42.059 0.235 0.000 0.899 244 L HN 0.412 nan 8.230 nan 0.000 0.433 245 H N -0.203 118.945 119.070 0.130 0.000 2.326 245 H HA -0.153 4.404 4.556 0.000 0.000 0.301 245 H C 2.326 177.726 175.328 0.121 0.000 1.081 245 H CA 1.555 57.665 56.048 0.104 0.000 1.334 245 H CB 0.143 29.942 29.762 0.062 0.000 1.385 245 H HN 0.006 nan 8.280 nan 0.000 0.504 246 M N -0.109 119.553 119.600 0.104 0.000 2.108 246 M HA -0.172 4.307 4.480 -0.000 0.000 0.261 246 M C 2.328 178.671 176.300 0.072 0.000 1.066 246 M CA 1.577 56.902 55.300 0.042 0.000 1.107 246 M CB -0.863 31.792 32.600 0.091 0.000 1.356 246 M HN 0.471 nan 8.290 nan 0.000 0.406 247 M N -0.697 119.000 119.600 0.162 0.000 2.200 247 M HA -0.171 4.308 4.480 -0.000 0.000 0.265 247 M C 2.138 178.786 176.300 0.580 0.000 1.066 247 M CA 1.322 56.806 55.300 0.308 0.000 1.127 247 M CB -0.425 32.278 32.600 0.172 0.000 1.379 247 M HN 0.063 nan 8.290 nan 0.000 0.420 248 K N 0.973 121.657 120.400 0.472 0.000 2.009 248 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 248 K C 1.829 178.602 176.600 0.289 0.000 1.049 248 K CA 1.549 58.016 56.287 0.299 0.000 0.929 248 K CB -0.135 32.312 32.500 -0.090 0.000 0.714 248 K HN 0.193 nan 8.250 nan 0.000 0.440 249 E N 0.542 120.766 120.200 0.040 0.000 2.118 249 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 249 E C 1.970 178.625 176.600 0.092 0.000 0.992 249 E CA 1.312 57.725 56.400 0.022 0.000 0.804 249 E CB -0.107 29.515 29.700 -0.131 0.000 0.741 249 E HN 0.436 nan 8.360 nan 0.000 0.458 250 K N -0.147 120.288 120.400 0.060 0.000 2.057 250 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 250 K C 1.770 178.247 176.600 -0.205 0.000 1.050 250 K CA 1.341 57.540 56.287 -0.146 0.000 0.935 250 K CB -0.116 32.216 32.500 -0.279 0.000 0.715 250 K HN 0.078 nan 8.250 nan 0.000 0.439 251 W N -0.233 121.242 121.300 0.291 0.000 2.704 251 W HA 0.130 4.790 4.660 -0.001 0.000 0.266 251 W C 0.398 177.019 176.519 0.170 0.000 1.266 251 W CA -0.580 56.873 57.345 0.180 0.000 1.377 251 W CB 0.207 29.735 29.460 0.112 0.000 1.082 251 W HN 0.010 nan 8.180 nan 0.000 0.608 252 W N 1.859 123.332 121.300 0.288 0.000 1.912 252 W HA 0.295 4.956 4.660 0.001 0.000 0.399 252 W C 1.271 177.880 176.519 0.150 0.000 0.800 252 W CA -0.099 57.419 57.345 0.287 0.000 1.593 252 W CB -0.421 29.159 29.460 0.200 0.000 1.769 252 W HN -0.086 nan 8.180 nan 0.000 0.281 253 R N 1.742 122.398 120.500 0.259 0.000 2.051 253 R HA 0.163 4.503 4.340 -0.000 0.000 0.218 253 R C 1.531 177.875 176.300 0.074 0.000 1.188 253 R CA 0.805 56.974 56.100 0.115 0.000 0.992 253 R CB -1.251 29.075 30.300 0.044 0.000 0.883 253 R HN 0.355 nan 8.270 nan 0.000 0.444 254 G N 0.208 109.019 108.800 0.018 0.000 2.097 254 G HA2 0.320 4.279 3.960 -0.000 0.000 0.256 254 G HA3 0.320 4.279 3.960 -0.000 0.000 0.256 254 G C 0.090 174.989 174.900 -0.002 0.000 1.082 254 G CA 0.587 45.661 45.100 -0.043 0.000 0.956 254 G HN 1.280 nan 8.290 nan 0.000 0.420 255 N N 1.231 119.936 118.700 0.008 0.000 2.725 255 N HA 0.586 5.326 4.740 -0.000 0.000 0.248 255 N C 0.461 175.976 175.510 0.008 0.000 1.402 255 N CA -0.184 52.882 53.050 0.026 0.000 0.766 255 N CB 1.344 39.859 38.487 0.047 0.000 1.223 255 N HN 1.147 nan 8.380 nan 0.000 0.515 256 G N -0.121 108.676 108.800 -0.005 0.000 4.867 256 G HA2 0.465 4.424 3.960 -0.000 0.000 0.258 256 G HA3 0.465 4.424 3.960 -0.000 0.000 0.258 256 G C -0.542 174.353 174.900 -0.009 0.000 0.999 256 G CA -0.038 45.057 45.100 -0.008 0.000 0.797 256 G HN 0.720 nan 8.290 nan 0.000 0.505 257 c N 0.054 118.652 118.600 -0.003 0.000 2.898 257 c HA 0.662 5.232 4.570 -0.000 0.000 0.304 257 c C -2.314 171.779 174.090 0.004 0.000 1.237 257 c CA -1.345 54.982 56.329 -0.002 0.000 1.529 257 c CB 2.030 44.537 42.510 -0.005 0.000 2.021 257 c HN 0.365 nan 8.230 nan 0.000 0.474 258 P HA 0.307 nan 4.420 nan 0.000 0.267 258 P C -0.376 176.929 177.300 0.009 0.000 1.205 258 P CA 0.521 63.625 63.100 0.006 0.000 0.765 258 P CB 0.491 32.193 31.700 0.003 0.000 0.828 259 S N 0.000 115.707 115.700 0.012 0.000 2.498 259 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 259 S CA 0.000 58.209 58.200 0.016 0.000 1.107 259 S CB 0.000 63.213 63.200 0.021 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517