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 2i0b_1_C DATA FIRST_RESID 3 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TYVREEVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVEDGA TMTFFKKSKI DATA SEQUENCE STYDKMWAFM SSRRQSVLVK SNEEGIQRVL TSDYAFLMES TTIEFVTQRN DATA SEQUENCE cNLTQIGGLI DSKGYGVGTP MGSPYRDKIT LAILKLQEQG KLHMMKEKWW DATA SEQUENCE RGNGc 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 0.000 175.556 175.510 0.076 0.000 1.280 3 N CA 0.000 53.094 53.050 0.073 0.000 0.885 3 N CB 0.000 38.550 38.487 0.105 0.000 1.341 4 R N 0.844 121.381 120.500 0.061 0.000 2.756 4 R HA 0.128 4.468 4.340 -0.000 0.000 0.264 4 R C 0.269 176.602 176.300 0.056 0.000 1.026 4 R CA 0.243 56.372 56.100 0.048 0.000 1.121 4 R CB 0.508 30.827 30.300 0.032 0.000 0.999 4 R HN 0.449 nan 8.270 nan 0.000 0.449 5 S N 2.135 117.862 115.700 0.045 0.000 2.572 5 S HA 0.191 4.661 4.470 -0.000 0.000 0.279 5 S C 0.023 174.632 174.600 0.016 0.000 1.341 5 S CA -0.574 57.661 58.200 0.057 0.000 1.043 5 S CB 0.338 63.562 63.200 0.040 0.000 0.887 5 S HN 0.400 nan 8.310 nan 0.000 0.516 6 L N 4.642 125.869 121.223 0.006 0.000 2.312 6 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 6 L C -0.178 176.658 176.870 -0.057 0.000 1.070 6 L CA -0.904 53.852 54.840 -0.140 0.000 0.805 6 L CB 0.874 42.663 42.059 -0.449 0.000 1.174 6 L HN 0.483 nan 8.230 nan 0.000 0.434 7 I N 3.752 124.261 120.570 -0.101 0.000 2.352 7 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 7 I C 0.083 176.129 176.117 -0.118 0.000 1.036 7 I CA -0.256 61.004 61.300 -0.067 0.000 1.336 7 I CB 1.350 39.312 38.000 -0.062 0.000 1.407 7 I HN 0.181 nan 8.210 nan 0.000 0.497 8 V N 5.837 125.694 119.914 -0.094 0.000 2.357 8 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 8 V C 0.447 176.445 176.094 -0.160 0.000 1.018 8 V CA -0.549 61.655 62.300 -0.160 0.000 0.841 8 V CB 1.694 33.399 31.823 -0.196 0.000 0.991 8 V HN 0.821 nan 8.190 nan 0.000 0.437 9 T N 3.679 118.133 114.554 -0.165 0.000 2.909 9 T HA 0.647 4.997 4.350 -0.000 0.000 0.286 9 T C -0.163 174.419 174.700 -0.197 0.000 1.002 9 T CA 0.189 62.192 62.100 -0.162 0.000 1.074 9 T CB 1.434 70.224 68.868 -0.130 0.000 0.984 9 T HN 0.932 nan 8.240 nan 0.000 0.495 10 T N 2.946 117.364 114.554 -0.226 0.000 2.648 10 T HA 0.670 5.020 4.350 -0.000 0.000 0.304 10 T C -1.894 172.641 174.700 -0.274 0.000 1.312 10 T CA -0.616 61.329 62.100 -0.258 0.000 1.023 10 T CB 0.952 69.634 68.868 -0.310 0.000 1.612 10 T HN 0.680 nan 8.240 nan 0.000 0.487 11 I N 1.179 121.573 120.570 -0.293 0.000 2.827 11 I HA 0.512 4.682 4.170 -0.000 0.000 0.298 11 I C -1.294 174.688 176.117 -0.225 0.000 1.235 11 I CA -1.208 59.915 61.300 -0.296 0.000 1.021 11 I CB 1.795 39.496 38.000 -0.499 0.000 1.259 11 I HN 0.605 nan 8.210 nan 0.000 0.427 12 L N 5.444 126.564 121.223 -0.172 0.000 2.410 12 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 12 L C -0.611 176.228 176.870 -0.053 0.000 1.144 12 L CA 0.455 55.218 54.840 -0.128 0.000 0.863 12 L CB 0.318 42.313 42.059 -0.105 0.000 1.140 12 L HN 0.480 nan 8.230 nan 0.000 0.463 13 E N 2.902 123.086 120.200 -0.025 0.000 2.531 13 E HA 0.103 4.453 4.350 -0.000 0.000 0.323 13 E C -1.088 175.519 176.600 0.012 0.000 0.908 13 E CA -0.442 55.997 56.400 0.065 0.000 0.792 13 E CB 1.039 30.841 29.700 0.170 0.000 1.360 13 E HN 0.500 nan 8.360 nan 0.000 0.394 14 E N 5.213 125.332 120.200 -0.134 0.000 2.338 14 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 14 E C -1.726 174.324 176.600 -0.918 0.000 1.029 14 E CA -1.781 54.356 56.400 -0.438 0.000 0.872 14 E CB 0.838 30.325 29.700 -0.356 0.000 1.015 14 E HN 0.284 nan 8.360 nan 0.000 0.417 15 P HA 0.104 nan 4.420 nan 0.000 0.257 15 P C -0.457 176.331 177.300 -0.854 0.000 1.737 15 P CA 0.006 62.499 63.100 -1.011 0.000 1.130 15 P CB -0.083 31.002 31.700 -1.025 0.000 1.572 16 Y N -0.362 119.691 120.300 -0.412 0.000 2.206 16 Y HA 0.065 4.615 4.550 -0.000 0.000 0.292 16 Y C 1.287 176.991 175.900 -0.327 0.000 1.123 16 Y CA 0.720 58.674 58.100 -0.244 0.000 1.142 16 Y CB -0.011 38.389 38.460 -0.100 0.000 1.006 16 Y HN -0.249 nan 8.280 nan 0.000 0.518 17 V N 2.278 122.112 119.914 -0.132 0.000 2.668 17 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 17 V C -0.957 175.036 176.094 -0.167 0.000 1.071 17 V CA -0.815 61.380 62.300 -0.175 0.000 0.894 17 V CB 2.217 33.938 31.823 -0.169 0.000 1.008 17 V HN -0.043 nan 8.190 nan 0.000 0.425 18 L N 3.238 124.377 121.223 -0.141 0.000 2.415 18 L HA 0.614 4.954 4.340 -0.000 0.000 0.256 18 L C -0.695 176.135 176.870 -0.067 0.000 1.010 18 L CA -0.519 54.261 54.840 -0.099 0.000 0.826 18 L CB 2.092 44.125 42.059 -0.044 0.000 1.405 18 L HN 0.490 nan 8.230 nan 0.000 0.410 19 F N 1.357 121.315 119.950 0.015 0.000 2.438 19 F HA 0.257 4.784 4.527 -0.000 0.000 0.356 19 F C 1.126 176.892 175.800 -0.057 0.000 1.099 19 F CA -0.392 57.550 58.000 -0.096 0.000 1.185 19 F CB 0.871 39.798 39.000 -0.122 0.000 1.115 19 F HN 0.229 nan 8.300 nan 0.000 0.526 20 K N 4.153 124.630 120.400 0.127 0.000 2.436 20 K HA 0.109 4.429 4.320 -0.000 0.000 0.275 20 K C -0.252 176.384 176.600 0.061 0.000 0.999 20 K CA -0.196 56.147 56.287 0.093 0.000 0.980 20 K CB 0.621 33.161 32.500 0.067 0.000 0.919 20 K HN 0.532 nan 8.250 nan 0.000 0.484 21 K N 1.425 121.858 120.400 0.054 0.000 2.205 21 K HA 0.212 4.532 4.320 -0.000 0.000 0.279 21 K C -0.271 176.328 176.600 -0.003 0.000 1.027 21 K CA -0.211 56.087 56.287 0.019 0.000 0.932 21 K CB 1.498 34.016 32.500 0.029 0.000 1.032 21 K HN 0.455 nan 8.250 nan 0.000 0.466 22 S N 1.268 116.948 115.700 -0.034 0.000 2.552 22 S HA 0.148 4.618 4.470 -0.000 0.000 0.272 22 S C -0.460 174.108 174.600 -0.055 0.000 1.150 22 S CA -0.723 57.453 58.200 -0.040 0.000 0.849 22 S CB 1.139 64.308 63.200 -0.052 0.000 1.113 22 S HN 0.585 nan 8.310 nan 0.000 0.458 23 D N 1.795 122.170 120.400 -0.042 0.000 2.085 23 D HA 0.043 4.683 4.640 -0.000 0.000 0.199 23 D C 0.609 176.876 176.300 -0.056 0.000 0.981 23 D CA 1.018 54.993 54.000 -0.042 0.000 0.834 23 D CB -0.146 40.639 40.800 -0.026 0.000 0.992 23 D HN 0.547 nan 8.370 nan 0.000 0.457 24 K N 1.930 122.299 120.400 -0.051 0.000 2.379 24 K HA 0.146 4.466 4.320 -0.000 0.000 0.284 24 K C -2.516 174.006 176.600 -0.129 0.000 1.044 24 K CA -1.415 54.837 56.287 -0.059 0.000 0.974 24 K CB 0.796 33.281 32.500 -0.027 0.000 0.962 24 K HN -0.200 nan 8.250 nan 0.000 0.474 25 P HA -0.051 nan 4.420 nan 0.000 0.264 25 P C -0.889 176.061 177.300 -0.583 0.000 1.183 25 P CA 0.271 63.156 63.100 -0.358 0.000 0.763 25 P CB 0.460 31.948 31.700 -0.353 0.000 0.807 26 L N 3.383 124.256 121.223 -0.582 0.000 2.344 26 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 26 L C -0.220 176.226 176.870 -0.707 0.000 1.035 26 L CA -0.781 53.752 54.840 -0.511 0.000 0.807 26 L CB 0.766 42.682 42.059 -0.238 0.000 1.237 26 L HN 0.368 nan 8.230 nan 0.000 0.442 27 Y N -0.303 119.978 120.300 -0.031 0.000 2.536 27 Y HA 0.643 5.193 4.550 -0.000 0.000 0.347 27 Y C 0.885 176.795 175.900 0.017 0.000 1.000 27 Y CA -0.078 58.013 58.100 -0.014 0.000 1.051 27 Y CB 1.800 40.256 38.460 -0.007 0.000 1.259 27 Y HN 0.801 nan 8.280 nan 0.000 0.468 28 G N 1.790 110.714 108.800 0.207 0.000 2.574 28 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.286 28 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.286 28 G C 0.760 175.808 174.900 0.245 0.000 1.212 28 G CA 0.634 45.852 45.100 0.196 0.000 0.979 28 G HN 0.684 nan 8.290 nan 0.000 0.557 29 N N 0.966 119.813 118.700 0.246 0.000 2.364 29 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 29 N C 1.647 177.336 175.510 0.298 0.000 1.022 29 N CA 1.434 54.694 53.050 0.350 0.000 0.883 29 N CB -0.377 38.237 38.487 0.211 0.000 0.965 29 N HN 0.594 nan 8.380 nan 0.000 0.438 30 D N 0.757 121.249 120.400 0.154 0.000 2.350 30 D HA -0.029 4.611 4.640 -0.000 0.000 0.216 30 D C 1.465 177.768 176.300 0.006 0.000 0.968 30 D CA 0.499 54.552 54.000 0.088 0.000 0.894 30 D CB 0.167 41.006 40.800 0.065 0.000 0.909 30 D HN 0.214 nan 8.370 nan 0.000 0.520 31 R N -0.980 119.447 120.500 -0.120 0.000 2.235 31 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 31 R C 0.107 176.180 176.300 -0.379 0.000 1.059 31 R CA 0.355 56.262 56.100 -0.322 0.000 0.997 31 R CB -0.005 29.985 30.300 -0.517 0.000 0.884 31 R HN 0.184 nan 8.270 nan 0.000 0.462 32 F N 0.952 120.961 119.950 0.098 0.000 2.470 32 F HA 0.304 4.830 4.527 -0.000 0.000 0.329 32 F C 0.457 176.261 175.800 0.008 0.000 1.072 32 F CA -1.078 56.923 58.000 0.002 0.000 0.989 32 F CB 1.298 40.257 39.000 -0.068 0.000 1.193 32 F HN -0.052 nan 8.300 nan 0.000 0.481 33 E N 0.224 120.506 120.200 0.138 0.000 2.445 33 E HA 0.819 5.169 4.350 -0.000 0.000 0.279 33 E C -0.751 175.676 176.600 -0.288 0.000 1.018 33 E CA -1.358 55.074 56.400 0.054 0.000 0.816 33 E CB 2.332 32.160 29.700 0.214 0.000 1.356 33 E HN 0.988 nan 8.360 nan 0.000 0.462 34 G N -0.376 107.939 108.800 -0.809 0.000 2.347 34 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.477 34 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.477 34 G C -0.477 173.557 174.900 -1.444 0.000 1.349 34 G CA -0.306 43.763 45.100 -1.719 0.000 1.000 34 G HN 0.702 nan 8.290 nan 0.000 0.605 35 Y N -0.100 119.266 120.300 -1.556 0.000 2.081 35 Y HA -0.218 4.332 4.550 -0.000 0.000 0.280 35 Y C 3.076 178.836 175.900 -0.234 0.000 1.163 35 Y CA 3.283 61.040 58.100 -0.572 0.000 1.135 35 Y CB -0.377 38.067 38.460 -0.026 0.000 0.970 35 Y HN 0.603 nan 8.280 nan 0.000 0.498 36 C N 0.014 119.316 119.300 0.002 0.000 2.432 36 C HA -0.135 4.325 4.460 -0.000 0.000 0.280 36 C C 2.632 177.490 174.990 -0.219 0.000 1.353 36 C CA 0.473 59.433 59.018 -0.097 0.000 1.766 36 C CB -1.350 26.381 27.740 -0.015 0.000 1.924 36 C HN 0.609 nan 8.230 nan 0.000 0.509 37 I N 1.238 121.680 120.570 -0.213 0.000 2.202 37 I HA -0.111 4.059 4.170 -0.000 0.000 0.242 37 I C 2.129 178.182 176.117 -0.106 0.000 1.091 37 I CA 1.714 62.929 61.300 -0.142 0.000 1.368 37 I CB -1.516 36.440 38.000 -0.074 0.000 1.058 37 I HN 0.289 nan 8.210 nan 0.000 0.410 38 D N 0.739 121.076 120.400 -0.104 0.000 2.117 38 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 38 D C 2.174 178.378 176.300 -0.159 0.000 0.987 38 D CA 0.894 54.866 54.000 -0.047 0.000 0.829 38 D CB -0.272 40.578 40.800 0.084 0.000 0.961 38 D HN 0.189 nan 8.370 nan 0.000 0.460 39 L N 0.434 121.473 121.223 -0.307 0.000 2.017 39 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 39 L C 2.081 178.808 176.870 -0.239 0.000 1.073 39 L CA 1.319 55.958 54.840 -0.335 0.000 0.745 39 L CB -0.745 41.002 42.059 -0.519 0.000 0.894 39 L HN 0.012 nan 8.230 nan 0.000 0.432 40 L N -0.040 121.031 121.223 -0.253 0.000 2.013 40 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 40 L C 2.701 179.427 176.870 -0.239 0.000 1.073 40 L CA 1.849 56.521 54.840 -0.280 0.000 0.753 40 L CB -0.768 41.054 42.059 -0.395 0.000 0.890 40 L HN 0.290 nan 8.230 nan 0.000 0.432 41 R N -0.652 119.776 120.500 -0.120 0.000 2.083 41 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 41 R C 2.175 178.432 176.300 -0.071 0.000 1.137 41 R CA 1.574 57.667 56.100 -0.012 0.000 0.951 41 R CB -0.471 29.853 30.300 0.041 0.000 0.851 41 R HN 0.450 nan 8.270 nan 0.000 0.434 42 E N 0.876 121.026 120.200 -0.084 0.000 2.058 42 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 42 E C 2.180 178.723 176.600 -0.096 0.000 0.997 42 E CA 1.185 57.538 56.400 -0.077 0.000 0.801 42 E CB -0.235 29.422 29.700 -0.071 0.000 0.746 42 E HN 0.344 nan 8.360 nan 0.000 0.450 43 L N 1.202 122.360 121.223 -0.108 0.000 2.012 43 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 43 L C 2.735 179.454 176.870 -0.253 0.000 1.073 43 L CA 1.639 56.440 54.840 -0.065 0.000 0.748 43 L CB -0.709 41.378 42.059 0.047 0.000 0.891 43 L HN 0.152 nan 8.230 nan 0.000 0.431 44 S N -1.767 113.582 115.700 -0.585 0.000 2.399 44 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 44 S C 1.919 176.205 174.600 -0.524 0.000 1.022 44 S CA 1.654 59.128 58.200 -1.210 0.000 0.983 44 S CB -0.638 62.072 63.200 -0.816 0.000 0.803 44 S HN 0.350 nan 8.310 nan 0.000 0.480 45 T N 2.504 116.903 114.554 -0.258 0.000 2.770 45 T HA 0.197 4.547 4.350 -0.000 0.000 0.263 45 T C 1.723 176.372 174.700 -0.086 0.000 1.039 45 T CA 1.374 63.395 62.100 -0.131 0.000 1.142 45 T CB -0.401 68.422 68.868 -0.076 0.000 0.868 45 T HN 0.399 nan 8.240 nan 0.000 0.435 46 I N 0.721 121.251 120.570 -0.066 0.000 2.179 46 I HA -0.111 4.059 4.170 -0.000 0.000 0.242 46 I C 2.067 178.195 176.117 0.017 0.000 1.088 46 I CA 1.352 62.645 61.300 -0.012 0.000 1.357 46 I CB -0.280 37.727 38.000 0.011 0.000 1.051 46 I HN 0.194 nan 8.210 nan 0.000 0.409 47 L N 0.217 121.461 121.223 0.035 0.000 2.375 47 L HA 0.183 4.523 4.340 -0.000 0.000 0.215 47 L C 1.101 178.060 176.870 0.149 0.000 1.108 47 L CA 0.430 55.364 54.840 0.156 0.000 0.830 47 L CB -0.486 41.809 42.059 0.393 0.000 0.959 47 L HN 0.466 nan 8.230 nan 0.000 0.457 48 G N 1.423 110.226 108.800 0.004 0.000 2.473 48 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.289 48 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.289 48 G C -0.381 174.605 174.900 0.144 0.000 1.084 48 G CA 0.147 45.261 45.100 0.022 0.000 1.215 48 G HN 0.311 nan 8.290 nan 0.000 0.527 49 F N -0.766 119.249 119.950 0.108 0.000 2.626 49 F HA 0.914 5.441 4.527 -0.000 0.000 0.311 49 F C 0.143 176.014 175.800 0.118 0.000 1.088 49 F CA -0.995 57.072 58.000 0.110 0.000 0.949 49 F CB 0.984 40.049 39.000 0.109 0.000 1.322 49 F HN 0.463 nan 8.300 nan 0.000 0.461 50 T N -0.429 114.333 114.554 0.346 0.000 2.923 50 T HA 0.836 5.186 4.350 -0.000 0.000 0.281 50 T C -1.209 173.709 174.700 0.364 0.000 0.995 50 T CA -0.478 61.720 62.100 0.162 0.000 0.985 50 T CB 1.886 70.759 68.868 0.008 0.000 1.114 50 T HN 1.297 nan 8.240 nan 0.000 0.548 51 Y N -2.176 118.210 120.300 0.144 0.000 2.702 51 Y HA 0.630 5.180 4.550 -0.000 0.000 0.336 51 Y C -1.602 174.328 175.900 0.050 0.000 1.203 51 Y CA -1.385 56.776 58.100 0.101 0.000 1.072 51 Y CB 0.801 39.367 38.460 0.176 0.000 1.327 51 Y HN 0.973 nan 8.280 nan 0.000 0.456 52 E N 2.251 122.596 120.200 0.242 0.000 2.234 52 E HA 0.637 4.987 4.350 -0.000 0.000 0.266 52 E C -1.534 175.167 176.600 0.167 0.000 0.877 52 E CA -0.932 55.570 56.400 0.171 0.000 0.758 52 E CB 2.632 32.381 29.700 0.082 0.000 1.170 52 E HN 0.677 nan 8.360 nan 0.000 0.415 53 I N 3.009 123.668 120.570 0.150 0.000 2.416 53 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 53 I C 0.185 176.259 176.117 -0.071 0.000 1.051 53 I CA -0.390 60.872 61.300 -0.062 0.000 1.375 53 I CB 0.525 38.349 38.000 -0.293 0.000 1.407 53 I HN 0.395 nan 8.210 nan 0.000 0.516 54 R N 6.558 126.990 120.500 -0.115 0.000 2.451 54 R HA 0.511 4.851 4.340 -0.000 0.000 0.307 54 R C -0.970 175.264 176.300 -0.110 0.000 0.965 54 R CA -0.877 55.193 56.100 -0.050 0.000 0.865 54 R CB 1.884 32.173 30.300 -0.019 0.000 1.174 54 R HN 0.547 nan 8.270 nan 0.000 0.455 55 L N 2.603 123.789 121.223 -0.062 0.000 2.456 55 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 55 L C 0.664 177.500 176.870 -0.058 0.000 1.189 55 L CA -0.159 54.630 54.840 -0.086 0.000 0.846 55 L CB 0.882 42.950 42.059 0.015 0.000 1.111 55 L HN 0.331 nan 8.230 nan 0.000 0.475 56 V N 4.765 124.621 119.914 -0.097 0.000 2.540 56 V HA -0.050 4.069 4.120 -0.000 0.000 0.297 56 V C 1.320 177.394 176.094 -0.033 0.000 1.024 56 V CA 0.264 62.519 62.300 -0.074 0.000 1.105 56 V CB 0.657 32.413 31.823 -0.111 0.000 0.938 56 V HN 0.871 nan 8.190 nan 0.000 0.482 57 E N 3.629 123.824 120.200 -0.010 0.000 2.085 57 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 57 E C 1.256 177.864 176.600 0.014 0.000 0.994 57 E CA 1.721 58.127 56.400 0.011 0.000 0.801 57 E CB -0.019 29.692 29.700 0.017 0.000 0.743 57 E HN 1.050 nan 8.360 nan 0.000 0.453 58 D N -0.552 119.854 120.400 0.011 0.000 2.349 58 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 58 D C 1.229 177.538 176.300 0.014 0.000 1.029 58 D CA 0.726 54.738 54.000 0.020 0.000 0.879 58 D CB -0.110 40.709 40.800 0.032 0.000 0.906 58 D HN 0.221 nan 8.370 nan 0.000 0.528 59 G N 0.149 108.941 108.800 -0.012 0.000 2.203 59 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 59 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 59 G C 0.065 174.937 174.900 -0.048 0.000 1.012 59 G CA 0.644 45.723 45.100 -0.036 0.000 0.749 59 G HN 0.517 nan 8.290 nan 0.000 0.512 60 K N -1.737 118.643 120.400 -0.033 0.000 2.185 60 K HA 0.633 4.953 4.320 -0.000 0.000 0.240 60 K C 0.625 177.206 176.600 -0.032 0.000 0.983 60 K CA -1.055 55.249 56.287 0.028 0.000 0.873 60 K CB 1.116 33.675 32.500 0.098 0.000 1.118 60 K HN 0.010 nan 8.250 nan 0.000 0.441 61 Y N 0.348 120.690 120.300 0.070 0.000 2.201 61 Y HA 0.130 4.680 4.550 -0.000 0.000 0.292 61 Y C 1.055 177.021 175.900 0.111 0.000 1.119 61 Y CA 0.997 59.138 58.100 0.069 0.000 1.127 61 Y CB 0.590 39.091 38.460 0.070 0.000 1.019 61 Y HN 0.784 nan 8.280 nan 0.000 0.514 62 G N -0.634 108.363 108.800 0.329 0.000 2.177 62 G HA2 0.488 4.448 3.960 -0.000 0.000 0.202 62 G HA3 0.488 4.448 3.960 -0.000 0.000 0.202 62 G C -1.745 173.420 174.900 0.442 0.000 1.581 62 G CA -0.436 44.882 45.100 0.363 0.000 0.983 62 G HN 0.441 nan 8.290 nan 0.000 0.689 63 A N 1.943 124.965 122.820 0.337 0.000 2.587 63 A HA 0.905 5.224 4.320 -0.000 0.000 0.293 63 A C -0.478 176.848 177.584 -0.429 0.000 1.087 63 A CA -0.574 51.481 52.037 0.029 0.000 0.692 63 A CB 2.011 21.021 19.000 0.017 0.000 1.291 63 A HN 1.079 nan 8.150 nan 0.000 0.407 64 Q N 0.954 120.145 119.800 -1.015 0.000 2.257 64 Q HA 0.298 4.638 4.340 -0.000 0.000 0.255 64 Q C -0.996 174.715 176.000 -0.482 0.000 0.920 64 Q CA -0.598 54.529 55.803 -1.127 0.000 0.927 64 Q CB 1.074 28.892 28.738 -1.532 0.000 1.229 64 Q HN 0.728 nan 8.270 nan 0.000 0.433 65 D N 3.033 123.245 120.400 -0.314 0.000 2.383 65 D HA -0.045 4.595 4.640 -0.000 0.000 0.252 65 D C 0.092 176.312 176.300 -0.133 0.000 1.166 65 D CA 0.111 54.019 54.000 -0.154 0.000 0.879 65 D CB 1.050 41.796 40.800 -0.090 0.000 1.164 65 D HN 0.599 nan 8.370 nan 0.000 0.462 66 D N 3.020 123.370 120.400 -0.084 0.000 2.149 66 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 66 D C 1.886 178.164 176.300 -0.036 0.000 0.990 66 D CA 0.964 54.932 54.000 -0.053 0.000 0.839 66 D CB 0.325 41.117 40.800 -0.013 0.000 0.948 66 D HN 0.272 nan 8.370 nan 0.000 0.460 67 V N 2.250 122.147 119.914 -0.028 0.000 2.232 67 V HA -0.190 3.930 4.120 -0.000 0.000 0.239 67 V C 1.932 178.015 176.094 -0.018 0.000 1.040 67 V CA 1.872 64.163 62.300 -0.016 0.000 0.996 67 V CB -0.688 31.130 31.823 -0.008 0.000 0.638 67 V HN 0.226 nan 8.190 nan 0.000 0.453 68 N N 1.002 119.689 118.700 -0.021 0.000 2.467 68 N HA 0.091 4.831 4.740 -0.000 0.000 0.184 68 N C 1.405 176.903 175.510 -0.020 0.000 1.106 68 N CA 1.071 54.112 53.050 -0.014 0.000 0.892 68 N CB 0.226 38.710 38.487 -0.005 0.000 0.969 68 N HN 0.686 nan 8.380 nan 0.000 0.454 69 G N -0.453 108.317 108.800 -0.052 0.000 2.168 69 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 69 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 69 G C -0.268 174.587 174.900 -0.075 0.000 0.977 69 G CA 0.452 45.510 45.100 -0.070 0.000 0.659 69 G HN 0.542 nan 8.290 nan 0.000 0.533 70 Q N -1.380 118.385 119.800 -0.058 0.000 2.260 70 Q HA 0.537 4.877 4.340 -0.000 0.000 0.238 70 Q C -0.115 175.844 176.000 -0.068 0.000 0.948 70 Q CA -0.574 55.237 55.803 0.014 0.000 0.895 70 Q CB 0.924 29.691 28.738 0.049 0.000 1.218 70 Q HN 0.388 nan 8.270 nan 0.000 0.470 71 W N 1.249 122.563 121.300 0.023 0.000 2.497 71 W HA 0.260 4.920 4.660 -0.000 0.000 0.359 71 W C 0.262 176.798 176.519 0.028 0.000 1.131 71 W CA -0.082 57.281 57.345 0.029 0.000 1.280 71 W CB 0.820 30.294 29.460 0.025 0.000 1.319 71 W HN 0.705 nan 8.180 nan 0.000 0.626 72 N N -0.154 118.736 118.700 0.315 0.000 3.102 72 N HA 0.754 5.494 4.740 -0.000 0.000 0.299 72 N C 0.278 175.900 175.510 0.187 0.000 1.482 72 N CA -0.116 53.048 53.050 0.189 0.000 0.785 72 N CB 0.260 38.819 38.487 0.119 0.000 1.680 72 N HN 0.763 nan 8.380 nan 0.000 0.594 73 G N -0.287 108.580 108.800 0.112 0.000 2.575 73 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 73 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 73 G C 0.694 175.617 174.900 0.039 0.000 1.264 73 G CA 0.622 45.764 45.100 0.071 0.000 0.935 73 G HN 0.689 nan 8.290 nan 0.000 0.568 74 M N -0.507 119.094 119.600 0.002 0.000 2.202 74 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 74 M C 2.761 179.036 176.300 -0.042 0.000 1.063 74 M CA 1.992 57.268 55.300 -0.040 0.000 1.097 74 M CB -0.518 32.042 32.600 -0.066 0.000 1.382 74 M HN 0.376 nan 8.290 nan 0.000 0.413 75 V N 0.070 119.985 119.914 0.001 0.000 2.295 75 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 75 V C 2.405 178.434 176.094 -0.108 0.000 1.049 75 V CA 2.006 64.245 62.300 -0.101 0.000 1.024 75 V CB -0.759 31.005 31.823 -0.098 0.000 0.648 75 V HN 0.417 nan 8.190 nan 0.000 0.447 76 R N 0.626 121.143 120.500 0.028 0.000 2.081 76 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 76 R C 2.144 178.445 176.300 0.003 0.000 1.131 76 R CA 1.555 57.687 56.100 0.053 0.000 0.960 76 R CB -0.605 29.777 30.300 0.136 0.000 0.856 76 R HN 0.501 nan 8.270 nan 0.000 0.436 77 E N 0.500 120.693 120.200 -0.012 0.000 2.085 77 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 77 E C 2.064 178.638 176.600 -0.044 0.000 0.994 77 E CA 1.507 57.891 56.400 -0.027 0.000 0.801 77 E CB -0.313 29.359 29.700 -0.045 0.000 0.743 77 E HN 0.406 nan 8.360 nan 0.000 0.453 78 L N 0.311 121.482 121.223 -0.087 0.000 2.027 78 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 78 L C 2.640 179.487 176.870 -0.039 0.000 1.074 78 L CA 0.777 55.547 54.840 -0.116 0.000 0.745 78 L CB -0.441 41.499 42.059 -0.198 0.000 0.898 78 L HN 0.063 nan 8.230 nan 0.000 0.433 79 I N 0.219 120.744 120.570 -0.075 0.000 2.194 79 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 79 I C 1.503 177.649 176.117 0.048 0.000 1.093 79 I CA 1.386 62.660 61.300 -0.042 0.000 1.355 79 I CB -0.341 37.586 38.000 -0.122 0.000 1.046 79 I HN 0.304 nan 8.210 nan 0.000 0.413 80 D N -0.684 119.740 120.400 0.041 0.000 2.340 80 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 80 D C 0.362 176.731 176.300 0.115 0.000 1.039 80 D CA 0.365 54.382 54.000 0.028 0.000 0.866 80 D CB -0.257 40.555 40.800 0.019 0.000 0.913 80 D HN 0.426 nan 8.370 nan 0.000 0.523 81 H N -0.871 118.162 119.070 -0.061 0.000 2.899 81 H HA -0.171 4.385 4.556 -0.000 0.000 0.282 81 H C 0.887 176.184 175.328 -0.051 0.000 1.198 81 H CA 0.534 56.547 56.048 -0.059 0.000 1.140 81 H CB -0.947 28.787 29.762 -0.046 0.000 1.317 81 H HN 0.223 nan 8.280 nan 0.000 0.375 82 K N 0.078 120.506 120.400 0.047 0.000 2.400 82 K HA 0.370 4.690 4.320 -0.000 0.000 0.194 82 K C 0.799 177.379 176.600 -0.033 0.000 1.033 82 K CA 0.727 57.019 56.287 0.008 0.000 1.021 82 K CB 0.811 33.315 32.500 0.006 0.000 0.808 82 K HN 0.295 nan 8.250 nan 0.000 0.505 83 A N 0.427 123.207 122.820 -0.067 0.000 2.539 83 A HA 0.297 4.617 4.320 -0.000 0.000 0.296 83 A C -0.641 176.840 177.584 -0.171 0.000 1.073 83 A CA -0.771 51.198 52.037 -0.112 0.000 0.700 83 A CB 1.302 20.231 19.000 -0.117 0.000 1.296 83 A HN -0.043 nan 8.150 nan 0.000 0.405 84 D N 0.070 120.343 120.400 -0.212 0.000 2.277 84 D HA 0.200 4.840 4.640 -0.000 0.000 0.209 84 D C 0.045 176.160 176.300 -0.308 0.000 0.970 84 D CA 1.180 55.009 54.000 -0.284 0.000 0.874 84 D CB 0.374 40.965 40.800 -0.348 0.000 0.982 84 D HN 0.438 nan 8.370 nan 0.000 0.504 85 L N -0.028 121.022 121.223 -0.288 0.000 2.434 85 L HA 0.601 4.941 4.340 -0.000 0.000 0.260 85 L C -1.057 175.688 176.870 -0.208 0.000 0.983 85 L CA -1.089 53.593 54.840 -0.264 0.000 0.820 85 L CB 2.519 44.388 42.059 -0.318 0.000 1.361 85 L HN -0.264 nan 8.230 nan 0.000 0.410 86 A N 2.105 124.822 122.820 -0.171 0.000 2.285 86 A HA 0.741 5.061 4.320 -0.000 0.000 0.310 86 A C -0.862 176.672 177.584 -0.084 0.000 1.266 86 A CA -0.442 51.514 52.037 -0.134 0.000 0.832 86 A CB 1.116 20.044 19.000 -0.120 0.000 1.163 86 A HN 0.363 nan 8.150 nan 0.000 0.499 87 V N 2.332 122.177 119.914 -0.115 0.000 2.305 87 V HA 0.747 4.867 4.120 -0.000 0.000 0.275 87 V C 0.301 176.340 176.094 -0.091 0.000 1.020 87 V CA 0.502 62.747 62.300 -0.092 0.000 0.811 87 V CB 0.267 31.981 31.823 -0.182 0.000 1.031 87 V HN 1.393 nan 8.190 nan 0.000 0.439 88 A N 6.352 129.172 122.820 -0.000 0.000 2.511 88 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 88 A C -3.013 174.506 177.584 -0.109 0.000 1.098 88 A CA -1.014 50.982 52.037 -0.068 0.000 0.643 88 A CB 1.493 20.423 19.000 -0.116 0.000 1.302 88 A HN 0.392 nan 8.150 nan 0.000 0.446 89 P HA 0.268 nan 4.420 nan 0.000 0.235 89 P C -0.798 176.045 177.300 -0.763 0.000 1.765 89 P CA 0.233 62.537 63.100 -1.327 0.000 1.034 89 P CB -0.461 30.180 31.700 -1.765 0.000 1.984 90 L N 1.751 122.836 121.223 -0.230 0.000 2.255 90 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 90 L C 0.154 177.134 176.870 0.182 0.000 1.046 90 L CA -0.736 54.178 54.840 0.123 0.000 0.816 90 L CB 0.673 42.896 42.059 0.273 0.000 1.197 90 L HN 0.135 nan 8.230 nan 0.000 0.427 91 A N 6.061 128.971 122.820 0.150 0.000 2.440 91 A HA 0.405 4.725 4.320 -0.000 0.000 0.251 91 A C 0.060 177.505 177.584 -0.231 0.000 1.089 91 A CA -0.260 51.802 52.037 0.041 0.000 0.779 91 A CB -0.211 18.785 19.000 -0.007 0.000 1.022 91 A HN 0.730 nan 8.150 nan 0.000 0.492 92 I N 2.859 123.112 120.570 -0.529 0.000 2.379 92 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 92 I C 0.805 176.666 176.117 -0.427 0.000 1.063 92 I CA 0.359 61.063 61.300 -0.994 0.000 1.351 92 I CB 0.779 38.253 38.000 -0.877 0.000 1.410 92 I HN 0.812 nan 8.210 nan 0.000 0.505 93 T N 1.617 116.025 114.554 -0.244 0.000 2.883 93 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 93 T C 0.584 175.330 174.700 0.077 0.000 1.117 93 T CA -0.638 61.447 62.100 -0.025 0.000 1.006 93 T CB 1.276 70.182 68.868 0.064 0.000 1.191 93 T HN 0.484 nan 8.240 nan 0.000 0.508 94 Y N 1.929 122.237 120.300 0.014 0.000 2.128 94 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 94 Y C 2.460 178.419 175.900 0.097 0.000 1.154 94 Y CA 2.672 60.797 58.100 0.041 0.000 1.149 94 Y CB -0.555 37.920 38.460 0.026 0.000 0.976 94 Y HN 0.531 nan 8.280 nan 0.000 0.505 95 V N -1.103 118.998 119.914 0.312 0.000 2.490 95 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 95 V C 2.159 178.409 176.094 0.260 0.000 1.061 95 V CA 2.015 64.506 62.300 0.319 0.000 1.064 95 V CB -0.769 31.295 31.823 0.402 0.000 0.670 95 V HN 0.317 nan 8.190 nan 0.000 0.461 96 R N -0.085 120.544 120.500 0.215 0.000 2.075 96 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 96 R C 2.491 178.829 176.300 0.063 0.000 1.114 96 R CA 1.292 57.449 56.100 0.095 0.000 0.972 96 R CB -0.339 30.150 30.300 0.315 0.000 0.869 96 R HN 0.515 nan 8.270 nan 0.000 0.437 97 E N 1.016 121.301 120.200 0.142 0.000 2.209 97 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 97 E C 1.566 178.103 176.600 -0.104 0.000 0.993 97 E CA 1.098 57.536 56.400 0.063 0.000 0.819 97 E CB 0.051 29.752 29.700 0.002 0.000 0.745 97 E HN 0.459 nan 8.360 nan 0.000 0.477 98 E N 0.037 120.132 120.200 -0.174 0.000 2.268 98 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 98 E C 1.987 178.514 176.600 -0.122 0.000 0.995 98 E CA 1.261 57.562 56.400 -0.166 0.000 0.836 98 E CB 0.265 29.888 29.700 -0.129 0.000 0.763 98 E HN 0.213 nan 8.360 nan 0.000 0.491 99 V N -2.057 117.744 119.914 -0.187 0.000 3.539 99 V HA 0.267 4.387 4.120 -0.000 0.000 0.262 99 V C 0.704 176.626 176.094 -0.288 0.000 1.381 99 V CA -0.338 61.802 62.300 -0.265 0.000 1.060 99 V CB -0.157 31.368 31.823 -0.498 0.000 0.842 99 V HN 0.113 nan 8.190 nan 0.000 0.445 100 I N -2.689 117.704 120.570 -0.296 0.000 3.239 100 I HA 0.796 4.966 4.170 -0.000 0.000 0.314 100 I C -1.417 174.536 176.117 -0.273 0.000 1.126 100 I CA -0.820 60.288 61.300 -0.320 0.000 0.973 100 I CB 2.072 39.793 38.000 -0.465 0.000 1.252 100 I HN -0.195 nan 8.210 nan 0.000 0.463 101 D N 1.011 121.236 120.400 -0.292 0.000 2.228 101 D HA 0.618 5.258 4.640 -0.000 0.000 0.247 101 D C -1.400 174.726 176.300 -0.290 0.000 0.995 101 D CA 0.140 54.038 54.000 -0.169 0.000 0.903 101 D CB 2.105 42.851 40.800 -0.090 0.000 1.205 101 D HN 0.356 nan 8.370 nan 0.000 0.459 102 F N 0.040 119.971 119.950 -0.032 0.000 2.576 102 F HA 0.267 4.794 4.527 -0.000 0.000 0.313 102 F C 0.931 176.739 175.800 0.013 0.000 1.078 102 F CA -0.841 57.155 58.000 -0.007 0.000 0.921 102 F CB 1.656 40.650 39.000 -0.010 0.000 1.232 102 F HN 0.160 nan 8.300 nan 0.000 0.459 103 S N 1.394 117.250 115.700 0.259 0.000 2.617 103 S HA 0.368 4.838 4.470 -0.000 0.000 0.259 103 S C -0.159 174.543 174.600 0.170 0.000 1.301 103 S CA -0.940 57.371 58.200 0.184 0.000 0.984 103 S CB 0.608 63.926 63.200 0.197 0.000 0.954 103 S HN 0.578 nan 8.310 nan 0.000 0.572 104 K N 1.277 121.750 120.400 0.120 0.000 2.336 104 K HA 0.203 4.523 4.320 -0.000 0.000 0.262 104 K C -2.444 174.207 176.600 0.085 0.000 0.992 104 K CA -1.245 55.088 56.287 0.077 0.000 0.927 104 K CB -0.270 32.266 32.500 0.060 0.000 0.956 104 K HN 0.461 nan 8.250 nan 0.000 0.495 105 P HA -0.037 nan 4.420 nan 0.000 0.271 105 P C -0.183 177.138 177.300 0.036 0.000 1.216 105 P CA 0.112 63.166 63.100 -0.076 0.000 0.771 105 P CB 0.169 31.776 31.700 -0.156 0.000 0.864 106 F N 0.799 120.820 119.950 0.119 0.000 2.776 106 F HA 0.503 5.029 4.527 -0.000 0.000 0.300 106 F C 0.494 176.388 175.800 0.157 0.000 1.116 106 F CA -0.212 57.884 58.000 0.160 0.000 1.375 106 F CB 0.078 39.214 39.000 0.227 0.000 1.109 106 F HN 0.112 nan 8.300 nan 0.000 0.585 107 M N 0.438 119.962 119.600 -0.127 0.000 2.414 107 M HA 0.436 4.915 4.480 -0.000 0.000 0.287 107 M C -1.721 174.390 176.300 -0.315 0.000 1.181 107 M CA -0.184 55.039 55.300 -0.129 0.000 0.933 107 M CB 2.185 34.763 32.600 -0.036 0.000 1.732 107 M HN -0.070 nan 8.290 nan 0.000 0.486 108 T N 5.095 119.492 114.554 -0.262 0.000 2.885 108 T HA 0.899 5.249 4.350 -0.000 0.000 0.285 108 T C -0.878 173.634 174.700 -0.313 0.000 1.019 108 T CA -0.630 61.295 62.100 -0.290 0.000 1.010 108 T CB 1.389 70.146 68.868 -0.185 0.000 1.022 108 T HN 0.673 nan 8.240 nan 0.000 0.466 109 L N -0.493 120.522 121.223 -0.346 0.000 2.947 109 L HA 1.038 5.378 4.340 -0.000 0.000 0.272 109 L C -0.561 176.144 176.870 -0.276 0.000 1.071 109 L CA -1.163 53.493 54.840 -0.306 0.000 0.987 109 L CB 1.171 42.986 42.059 -0.407 0.000 1.577 109 L HN 0.847 nan 8.230 nan 0.000 0.373 110 G N -0.388 108.270 108.800 -0.236 0.000 2.646 110 G HA2 0.629 4.589 3.960 -0.000 0.000 0.291 110 G HA3 0.629 4.589 3.960 -0.000 0.000 0.291 110 G C -1.628 173.134 174.900 -0.230 0.000 1.445 110 G CA -0.913 44.038 45.100 -0.249 0.000 0.814 110 G HN 0.671 nan 8.290 nan 0.000 0.495 111 I N 1.198 121.588 120.570 -0.300 0.000 2.588 111 I HA 0.410 4.580 4.170 -0.000 0.000 0.283 111 I C 0.844 176.847 176.117 -0.190 0.000 1.119 111 I CA 0.429 61.573 61.300 -0.261 0.000 1.419 111 I CB 1.479 39.242 38.000 -0.396 0.000 1.394 111 I HN 0.474 nan 8.210 nan 0.000 0.562 112 S N 5.843 121.473 115.700 -0.117 0.000 3.144 112 S HA 0.690 5.160 4.470 -0.000 0.000 0.325 112 S C -0.943 173.628 174.600 -0.049 0.000 1.161 112 S CA -0.642 57.516 58.200 -0.070 0.000 0.920 112 S CB 1.152 64.329 63.200 -0.038 0.000 1.340 112 S HN 0.396 nan 8.310 nan 0.000 0.681 113 I N 2.116 122.679 120.570 -0.012 0.000 2.498 113 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 113 I C -1.345 174.823 176.117 0.084 0.000 1.032 113 I CA -0.718 60.585 61.300 0.005 0.000 1.073 113 I CB 1.903 39.889 38.000 -0.023 0.000 1.251 113 I HN 0.419 nan 8.210 nan 0.000 0.426 114 L N 7.858 129.171 121.223 0.151 0.000 2.282 114 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 114 L C -1.337 175.729 176.870 0.326 0.000 1.033 114 L CA 0.125 55.106 54.840 0.236 0.000 0.807 114 L CB 0.846 43.093 42.059 0.313 0.000 1.209 114 L HN 0.507 nan 8.230 nan 0.000 0.423 115 Y N 3.682 124.045 120.300 0.106 0.000 2.840 115 Y HA 0.568 5.118 4.550 -0.000 0.000 0.324 115 Y C -0.575 175.374 175.900 0.082 0.000 1.378 115 Y CA -1.311 56.846 58.100 0.095 0.000 1.077 115 Y CB 1.316 39.811 38.460 0.059 0.000 1.361 115 Y HN 0.579 nan 8.280 nan 0.000 0.459 116 R N 2.043 122.204 120.500 -0.564 0.000 2.560 116 R HA 0.352 4.692 4.340 -0.000 0.000 0.270 116 R C -0.599 175.587 176.300 -0.191 0.000 1.074 116 R CA -0.737 55.140 56.100 -0.372 0.000 1.140 116 R CB 0.673 30.681 30.300 -0.486 0.000 1.073 116 R HN 0.511 nan 8.270 nan 0.000 0.527 117 K N 0.030 120.377 120.400 -0.089 0.000 2.138 117 K HA 0.152 4.472 4.320 -0.000 0.000 0.251 117 K C 0.648 177.230 176.600 -0.029 0.000 1.015 117 K CA 0.549 56.820 56.287 -0.027 0.000 0.917 117 K CB 0.634 33.127 32.500 -0.011 0.000 1.021 117 K HN 0.828 nan 8.250 nan 0.000 0.485 118 G N 1.137 109.940 108.800 0.005 0.000 2.221 118 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 118 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 118 G C 0.072 174.989 174.900 0.027 0.000 1.041 118 G CA 0.760 45.867 45.100 0.012 0.000 0.807 118 G HN 0.704 nan 8.290 nan 0.000 0.502 119 T N -3.509 111.082 114.554 0.061 0.000 2.940 119 T HA 0.771 5.121 4.350 -0.000 0.000 0.288 119 T C -0.881 173.877 174.700 0.096 0.000 1.045 119 T CA -0.722 61.442 62.100 0.106 0.000 1.018 119 T CB 2.302 71.314 68.868 0.239 0.000 1.151 119 T HN -0.083 nan 8.240 nan 0.000 0.529 120 P HA 0.303 nan 4.420 nan 0.000 0.235 120 P C 0.124 177.452 177.300 0.047 0.000 1.177 120 P CA -0.117 63.016 63.100 0.055 0.000 0.785 120 P CB -0.000 31.724 31.700 0.041 0.000 0.885 121 I N 1.684 122.293 120.570 0.065 0.000 2.742 121 I HA -0.066 4.104 4.170 -0.000 0.000 0.287 121 I C 1.041 177.173 176.117 0.024 0.000 1.186 121 I CA 0.946 62.253 61.300 0.012 0.000 1.417 121 I CB -0.036 37.934 38.000 -0.050 0.000 1.377 121 I HN 0.000 nan 8.210 nan 0.000 0.556 122 D N 3.306 123.705 120.400 -0.003 0.000 2.520 122 D HA 0.080 4.720 4.640 -0.000 0.000 0.223 122 D C 0.205 176.501 176.300 -0.006 0.000 1.186 122 D CA 0.370 54.374 54.000 0.007 0.000 0.821 122 D CB 0.871 41.677 40.800 0.010 0.000 1.072 122 D HN 0.649 nan 8.370 nan 0.000 0.518 123 S N -1.743 113.940 115.700 -0.029 0.000 2.661 123 S HA 0.604 5.074 4.470 -0.000 0.000 0.268 123 S C 0.847 175.414 174.600 -0.054 0.000 1.162 123 S CA -0.133 58.052 58.200 -0.024 0.000 0.817 123 S CB 0.848 64.043 63.200 -0.009 0.000 1.141 123 S HN -0.103 nan 8.310 nan 0.000 0.477 124 A N 0.468 123.281 122.820 -0.011 0.000 2.014 124 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 124 A C 1.399 178.952 177.584 -0.052 0.000 1.163 124 A CA 1.837 53.864 52.037 -0.016 0.000 0.652 124 A CB -1.207 17.909 19.000 0.194 0.000 0.808 124 A HN 0.778 nan 8.150 nan 0.000 0.449 125 D N 0.602 120.983 120.400 -0.033 0.000 2.144 125 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 125 D C 1.191 177.445 176.300 -0.077 0.000 0.984 125 D CA 1.331 55.297 54.000 -0.057 0.000 0.834 125 D CB -0.338 40.433 40.800 -0.049 0.000 0.955 125 D HN 0.363 nan 8.370 nan 0.000 0.465 126 D N 0.018 120.369 120.400 -0.082 0.000 2.117 126 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 126 D C 2.269 178.488 176.300 -0.134 0.000 0.987 126 D CA 0.431 54.378 54.000 -0.089 0.000 0.829 126 D CB -0.227 40.528 40.800 -0.076 0.000 0.961 126 D HN 0.226 nan 8.370 nan 0.000 0.460 127 L N 0.504 121.600 121.223 -0.212 0.000 2.093 127 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 127 L C 2.502 179.202 176.870 -0.284 0.000 1.085 127 L CA 0.873 55.523 54.840 -0.317 0.000 0.755 127 L CB -0.369 41.347 42.059 -0.572 0.000 0.904 127 L HN -0.029 nan 8.230 nan 0.000 0.435 128 A N 1.359 124.032 122.820 -0.245 0.000 1.883 128 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 128 A C 2.272 179.820 177.584 -0.059 0.000 1.186 128 A CA 2.114 54.072 52.037 -0.132 0.000 0.624 128 A CB -0.416 18.541 19.000 -0.071 0.000 0.822 128 A HN 0.539 nan 8.150 nan 0.000 0.444 129 K N -0.130 120.233 120.400 -0.062 0.000 2.365 129 K HA -0.021 4.299 4.320 -0.000 0.000 0.197 129 K C 0.987 177.566 176.600 -0.035 0.000 1.042 129 K CA 0.706 56.971 56.287 -0.037 0.000 0.987 129 K CB -0.225 32.255 32.500 -0.033 0.000 0.779 129 K HN 0.679 nan 8.250 nan 0.000 0.484 130 Q N 0.367 120.136 119.800 -0.052 0.000 2.189 130 Q HA 0.209 4.549 4.340 -0.000 0.000 0.193 130 Q C 0.846 176.814 176.000 -0.054 0.000 1.034 130 Q CA -0.031 55.746 55.803 -0.044 0.000 1.062 130 Q CB 1.123 29.834 28.738 -0.046 0.000 1.118 130 Q HN -0.019 nan 8.270 nan 0.000 0.569 131 T N -2.918 111.610 114.554 -0.043 0.000 3.154 131 T HA 0.159 4.509 4.350 -0.000 0.000 0.258 131 T C 1.179 175.864 174.700 -0.025 0.000 0.899 131 T CA 0.228 62.297 62.100 -0.052 0.000 0.908 131 T CB -0.107 68.759 68.868 -0.003 0.000 1.260 131 T HN 0.560 nan 8.240 nan 0.000 0.521 132 K N 0.621 121.023 120.400 0.003 0.000 2.097 132 K HA 0.154 4.474 4.320 -0.000 0.000 0.206 132 K C 0.317 176.947 176.600 0.051 0.000 1.049 132 K CA 0.905 57.213 56.287 0.035 0.000 0.933 132 K CB -0.077 32.447 32.500 0.040 0.000 0.717 132 K HN 0.466 nan 8.250 nan 0.000 0.442 133 I N 2.515 123.101 120.570 0.028 0.000 2.337 133 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 133 I C -0.065 176.064 176.117 0.019 0.000 1.046 133 I CA -0.241 61.090 61.300 0.052 0.000 1.324 133 I CB 1.135 39.129 38.000 -0.011 0.000 1.409 133 I HN 0.132 nan 8.210 nan 0.000 0.494 134 E N 6.177 126.439 120.200 0.105 0.000 2.349 134 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 134 E C -1.384 175.185 176.600 -0.051 0.000 1.064 134 E CA -0.342 56.117 56.400 0.098 0.000 0.886 134 E CB 1.362 31.277 29.700 0.359 0.000 1.036 134 E HN 0.492 nan 8.360 nan 0.000 0.413 135 Y N -1.619 118.642 120.300 -0.066 0.000 2.571 135 Y HA 0.764 5.314 4.550 -0.000 0.000 0.341 135 Y C -0.168 175.691 175.900 -0.067 0.000 1.076 135 Y CA -0.938 56.926 58.100 -0.393 0.000 1.029 135 Y CB 1.490 39.743 38.460 -0.345 0.000 1.308 135 Y HN 0.595 nan 8.280 nan 0.000 0.461 136 G N -0.041 108.790 108.800 0.050 0.000 2.561 136 G HA2 0.826 4.786 3.960 -0.000 0.000 0.310 136 G HA3 0.826 4.786 3.960 -0.000 0.000 0.310 136 G C -1.937 173.157 174.900 0.324 0.000 1.292 136 G CA -0.379 44.892 45.100 0.285 0.000 0.811 136 G HN 1.468 nan 8.290 nan 0.000 0.482 137 A N -1.641 121.415 122.820 0.394 0.000 2.568 137 A HA 0.773 5.093 4.320 -0.000 0.000 0.291 137 A C -0.957 176.900 177.584 0.456 0.000 1.159 137 A CA -0.380 51.826 52.037 0.282 0.000 0.679 137 A CB 0.843 19.905 19.000 0.104 0.000 1.285 137 A HN 1.584 nan 8.150 nan 0.000 0.428 138 V N 1.815 121.944 119.914 0.359 0.000 2.529 138 V HA 0.134 4.254 4.120 -0.000 0.000 0.292 138 V C 0.831 177.070 176.094 0.242 0.000 1.028 138 V CA 0.207 62.705 62.300 0.330 0.000 1.074 138 V CB 0.719 32.703 31.823 0.268 0.000 0.958 138 V HN 0.868 nan 8.190 nan 0.000 0.481 139 E N 3.946 124.282 120.200 0.226 0.000 2.384 139 E HA 0.007 4.357 4.350 -0.000 0.000 0.266 139 E C 0.009 176.717 176.600 0.179 0.000 1.012 139 E CA -0.203 56.314 56.400 0.195 0.000 0.901 139 E CB 0.225 30.021 29.700 0.159 0.000 0.967 139 E HN 0.773 nan 8.360 nan 0.000 0.435 140 D N 1.860 122.357 120.400 0.162 0.000 2.837 140 D HA -0.156 4.484 4.640 -0.000 0.000 0.230 140 D C -0.286 176.112 176.300 0.162 0.000 1.152 140 D CA 1.360 55.444 54.000 0.141 0.000 0.736 140 D CB -1.293 39.587 40.800 0.134 0.000 1.084 140 D HN 0.526 nan 8.370 nan 0.000 0.429 141 G N -1.661 107.219 108.800 0.134 0.000 2.735 141 G HA2 0.649 4.609 3.960 -0.000 0.000 0.301 141 G HA3 0.649 4.609 3.960 -0.000 0.000 0.301 141 G C 1.042 175.977 174.900 0.058 0.000 1.279 141 G CA -0.078 45.068 45.100 0.075 0.000 1.019 141 G HN 0.175 nan 8.290 nan 0.000 0.497 142 A N -0.896 121.929 122.820 0.009 0.000 1.969 142 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 142 A C 2.363 179.973 177.584 0.043 0.000 1.169 142 A CA 2.474 54.528 52.037 0.028 0.000 0.635 142 A CB -0.853 18.141 19.000 -0.010 0.000 0.810 142 A HN 0.557 nan 8.150 nan 0.000 0.445 143 T N -0.306 114.265 114.554 0.028 0.000 2.777 143 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 143 T C 1.959 176.823 174.700 0.274 0.000 1.040 143 T CA 1.564 63.723 62.100 0.099 0.000 1.141 143 T CB -0.277 68.608 68.868 0.028 0.000 0.868 143 T HN 0.504 nan 8.240 nan 0.000 0.444 144 M N 1.013 120.732 119.600 0.197 0.000 2.086 144 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 144 M C 2.186 178.494 176.300 0.014 0.000 1.067 144 M CA 1.646 57.072 55.300 0.209 0.000 1.116 144 M CB -0.584 32.135 32.600 0.200 0.000 1.348 144 M HN 0.193 nan 8.290 nan 0.000 0.407 145 T N 0.681 115.229 114.554 -0.009 0.000 2.759 145 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 145 T C 1.317 175.942 174.700 -0.126 0.000 1.042 145 T CA 1.687 63.724 62.100 -0.105 0.000 1.140 145 T CB -0.629 68.232 68.868 -0.012 0.000 0.864 145 T HN 0.518 nan 8.240 nan 0.000 0.455 146 F N 1.247 121.095 119.950 -0.170 0.000 2.095 146 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 146 F C 1.702 177.279 175.800 -0.372 0.000 1.104 146 F CA 1.222 59.053 58.000 -0.282 0.000 1.232 146 F CB -0.537 38.243 39.000 -0.368 0.000 0.987 146 F HN 0.107 nan 8.300 nan 0.000 0.475 147 F N 0.837 120.675 119.950 -0.186 0.000 2.186 147 F HA -0.099 4.427 4.527 -0.000 0.000 0.299 147 F C 2.540 177.992 175.800 -0.579 0.000 1.090 147 F CA 1.707 59.568 58.000 -0.231 0.000 1.307 147 F CB -0.779 38.314 39.000 0.155 0.000 1.019 147 F HN -0.092 nan 8.300 nan 0.000 0.489 148 K N 0.804 120.673 120.400 -0.885 0.000 2.152 148 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 148 K C 1.423 177.585 176.600 -0.730 0.000 1.048 148 K CA 1.448 56.803 56.287 -1.553 0.000 0.933 148 K CB -0.028 31.718 32.500 -1.257 0.000 0.721 148 K HN 0.237 nan 8.250 nan 0.000 0.447 149 K N -0.001 120.101 120.400 -0.498 0.000 2.355 149 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 149 K C 0.314 176.709 176.600 -0.343 0.000 1.039 149 K CA -0.188 55.893 56.287 -0.342 0.000 1.075 149 K CB 0.891 33.233 32.500 -0.264 0.000 0.870 149 K HN -0.078 nan 8.250 nan 0.000 0.540 150 S N 1.599 117.020 115.700 -0.465 0.000 2.533 150 S HA 0.064 4.534 4.470 -0.000 0.000 0.282 150 S C 0.580 175.067 174.600 -0.187 0.000 1.304 150 S CA -0.007 57.932 58.200 -0.436 0.000 1.063 150 S CB 0.478 63.303 63.200 -0.625 0.000 0.881 150 S HN 0.139 nan 8.310 nan 0.000 0.493 151 K N 3.980 124.292 120.400 -0.147 0.000 2.410 151 K HA 0.295 4.615 4.320 -0.000 0.000 0.200 151 K C -0.184 176.379 176.600 -0.061 0.000 1.023 151 K CA 0.030 56.270 56.287 -0.079 0.000 1.149 151 K CB 0.166 32.621 32.500 -0.075 0.000 0.859 151 K HN 0.593 nan 8.250 nan 0.000 0.514 152 I N 1.909 122.439 120.570 -0.067 0.000 2.371 152 I HA -0.085 4.084 4.170 -0.000 0.000 0.290 152 I C 1.625 177.683 176.117 -0.099 0.000 1.028 152 I CA -0.116 61.126 61.300 -0.096 0.000 1.345 152 I CB 1.573 39.497 38.000 -0.126 0.000 1.407 152 I HN 0.230 nan 8.210 nan 0.000 0.501 153 S N 3.275 118.917 115.700 -0.096 0.000 2.378 153 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 153 S C 1.723 176.290 174.600 -0.054 0.000 1.052 153 S CA 2.252 60.418 58.200 -0.058 0.000 1.084 153 S CB -0.775 62.390 63.200 -0.057 0.000 0.950 153 S HN 0.762 nan 8.310 nan 0.000 0.440 154 T N 1.322 115.774 114.554 -0.169 0.000 2.708 154 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 154 T C 1.586 176.326 174.700 0.066 0.000 1.037 154 T CA 1.771 63.788 62.100 -0.140 0.000 1.146 154 T CB -0.675 68.004 68.868 -0.314 0.000 0.865 154 T HN 0.655 nan 8.240 nan 0.000 0.435 155 Y N 1.023 121.411 120.300 0.147 0.000 2.242 155 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 155 Y C 2.672 178.767 175.900 0.324 0.000 1.137 155 Y CA 0.415 58.684 58.100 0.281 0.000 1.181 155 Y CB -0.175 38.290 38.460 0.008 0.000 0.989 155 Y HN 0.175 nan 8.280 nan 0.000 0.527 156 D N 0.737 121.314 120.400 0.295 0.000 2.144 156 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 156 D C 1.998 178.482 176.300 0.306 0.000 0.978 156 D CA 1.188 55.354 54.000 0.278 0.000 0.833 156 D CB -0.061 40.825 40.800 0.144 0.000 0.961 156 D HN 0.144 nan 8.370 nan 0.000 0.470 157 K N -0.497 120.042 120.400 0.231 0.000 2.026 157 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 157 K C 2.259 179.034 176.600 0.291 0.000 1.048 157 K CA 1.046 57.454 56.287 0.202 0.000 0.929 157 K CB -0.078 32.498 32.500 0.126 0.000 0.713 157 K HN 0.159 nan 8.250 nan 0.000 0.439 158 M N -0.362 119.457 119.600 0.365 0.000 2.159 158 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 158 M C 2.030 178.633 176.300 0.506 0.000 1.063 158 M CA 1.508 57.087 55.300 0.464 0.000 1.110 158 M CB -0.397 32.399 32.600 0.327 0.000 1.374 158 M HN 0.431 nan 8.290 nan 0.000 0.411 159 W N 1.142 122.630 121.300 0.313 0.000 2.379 159 W HA -0.197 4.463 4.660 -0.000 0.000 0.307 159 W C 2.272 178.890 176.519 0.165 0.000 1.200 159 W CA 1.507 58.992 57.345 0.234 0.000 1.297 159 W CB -0.181 29.415 29.460 0.226 0.000 1.140 159 W HN 0.228 nan 8.180 nan 0.000 0.507 160 A N 0.469 123.304 122.820 0.024 0.000 1.948 160 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 160 A C 1.817 179.304 177.584 -0.162 0.000 1.177 160 A CA 1.852 53.815 52.037 -0.123 0.000 0.636 160 A CB -1.473 17.553 19.000 0.045 0.000 0.815 160 A HN 0.510 nan 8.150 nan 0.000 0.449 161 F N -0.046 119.813 119.950 -0.151 0.000 2.074 161 F HA -0.111 4.416 4.527 -0.000 0.000 0.293 161 F C 2.334 177.945 175.800 -0.315 0.000 1.116 161 F CA 2.073 59.956 58.000 -0.194 0.000 1.212 161 F CB -0.389 38.522 39.000 -0.149 0.000 0.998 161 F HN 0.147 nan 8.300 nan 0.000 0.471 162 M N -0.252 119.175 119.600 -0.288 0.000 2.106 162 M HA -0.274 4.206 4.480 -0.000 0.000 0.259 162 M C 2.522 178.431 176.300 -0.652 0.000 1.068 162 M CA 2.082 57.126 55.300 -0.427 0.000 1.100 162 M CB -0.764 31.773 32.600 -0.106 0.000 1.351 162 M HN 0.337 nan 8.290 nan 0.000 0.404 163 S N -0.058 115.061 115.700 -0.969 0.000 2.402 163 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 163 S C 1.909 176.201 174.600 -0.514 0.000 1.021 163 S CA 1.666 59.307 58.200 -0.932 0.000 0.974 163 S CB -0.215 62.242 63.200 -1.237 0.000 0.800 163 S HN 0.631 nan 8.310 nan 0.000 0.484 164 S N 0.233 115.638 115.700 -0.491 0.000 2.496 164 S HA 0.212 4.682 4.470 -0.000 0.000 0.224 164 S C 1.405 175.779 174.600 -0.377 0.000 0.996 164 S CA -0.162 57.821 58.200 -0.361 0.000 0.927 164 S CB -0.172 62.845 63.200 -0.305 0.000 0.774 164 S HN 0.518 nan 8.310 nan 0.000 0.524 165 R N 0.335 120.528 120.500 -0.511 0.000 2.577 165 R HA 0.379 4.719 4.340 -0.000 0.000 0.344 165 R C 1.661 177.785 176.300 -0.293 0.000 1.037 165 R CA -0.259 55.580 56.100 -0.435 0.000 1.102 165 R CB 0.033 29.935 30.300 -0.663 0.000 1.313 165 R HN 0.349 nan 8.270 nan 0.000 0.561 166 R N 1.554 121.897 120.500 -0.262 0.000 2.189 166 R HA -0.302 4.038 4.340 -0.000 0.000 0.252 166 R C 1.275 177.529 176.300 -0.076 0.000 1.134 166 R CA 2.231 58.239 56.100 -0.153 0.000 0.954 166 R CB 0.077 30.298 30.300 -0.131 0.000 0.890 166 R HN 0.104 nan 8.270 nan 0.000 0.443 167 Q N -0.670 119.083 119.800 -0.079 0.000 2.226 167 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 167 Q C 2.044 178.017 176.000 -0.045 0.000 0.975 167 Q CA 1.943 57.718 55.803 -0.048 0.000 0.866 167 Q CB 0.201 28.910 28.738 -0.048 0.000 0.915 167 Q HN 0.275 nan 8.270 nan 0.000 0.440 168 S N -0.929 114.733 115.700 -0.064 0.000 2.475 168 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 168 S C 1.704 176.294 174.600 -0.017 0.000 1.042 168 S CA 0.634 58.803 58.200 -0.052 0.000 0.935 168 S CB 0.388 63.554 63.200 -0.056 0.000 0.801 168 S HN 0.387 nan 8.310 nan 0.000 0.509 169 V N -0.953 118.971 119.914 0.017 0.000 3.565 169 V HA 0.433 4.553 4.120 -0.000 0.000 0.260 169 V C 0.318 176.555 176.094 0.238 0.000 1.231 169 V CA 0.091 62.508 62.300 0.194 0.000 1.100 169 V CB -0.496 31.432 31.823 0.176 0.000 0.807 169 V HN 0.206 nan 8.190 nan 0.000 0.454 170 L N 2.853 124.156 121.223 0.133 0.000 2.292 170 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 170 L C -0.077 176.885 176.870 0.154 0.000 1.065 170 L CA -0.585 54.368 54.840 0.189 0.000 0.806 170 L CB 1.618 43.771 42.059 0.156 0.000 1.175 170 L HN 0.285 nan 8.230 nan 0.000 0.431 171 V N 0.294 120.332 119.914 0.205 0.000 3.096 171 V HA 0.468 4.588 4.120 -0.000 0.000 0.319 171 V C 0.738 176.917 176.094 0.141 0.000 1.103 171 V CA -0.860 61.513 62.300 0.121 0.000 1.016 171 V CB 2.091 33.941 31.823 0.044 0.000 1.090 171 V HN 0.688 nan 8.190 nan 0.000 0.449 172 K N 0.456 120.912 120.400 0.095 0.000 2.296 172 K HA 0.151 4.471 4.320 -0.000 0.000 0.200 172 K C 0.547 177.235 176.600 0.146 0.000 1.048 172 K CA 1.335 57.686 56.287 0.107 0.000 0.966 172 K CB 0.061 32.601 32.500 0.067 0.000 0.754 172 K HN 1.117 nan 8.250 nan 0.000 0.466 173 S N -1.519 114.270 115.700 0.149 0.000 2.611 173 S HA 0.304 4.774 4.470 -0.000 0.000 0.268 173 S C 0.222 174.942 174.600 0.200 0.000 1.156 173 S CA -0.952 57.363 58.200 0.192 0.000 0.817 173 S CB 0.631 63.913 63.200 0.137 0.000 1.122 173 S HN -0.042 nan 8.310 nan 0.000 0.466 174 N N 1.245 120.111 118.700 0.277 0.000 2.069 174 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 174 N C 2.169 177.746 175.510 0.111 0.000 1.031 174 N CA 2.002 55.253 53.050 0.335 0.000 0.852 174 N CB -1.039 37.658 38.487 0.351 0.000 1.018 174 N HN 0.922 nan 8.380 nan 0.000 0.423 175 E N 1.430 121.686 120.200 0.093 0.000 2.085 175 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 175 E C 1.789 178.369 176.600 -0.035 0.000 0.994 175 E CA 1.710 58.134 56.400 0.041 0.000 0.801 175 E CB -0.859 28.873 29.700 0.053 0.000 0.743 175 E HN 0.704 nan 8.360 nan 0.000 0.453 176 E N -0.424 119.745 120.200 -0.052 0.000 2.106 176 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 176 E C 2.414 178.858 176.600 -0.260 0.000 0.984 176 E CA 0.892 57.227 56.400 -0.110 0.000 0.806 176 E CB -0.441 29.221 29.700 -0.064 0.000 0.750 176 E HN 0.447 nan 8.360 nan 0.000 0.458 177 G N 1.109 109.633 108.800 -0.460 0.000 2.408 177 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 177 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 177 G C 1.564 176.078 174.900 -0.644 0.000 1.150 177 G CA 0.706 45.168 45.100 -1.063 0.000 0.776 177 G HN 0.241 nan 8.290 nan 0.000 0.542 178 I N 0.315 120.694 120.570 -0.318 0.000 2.226 178 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 178 I C 2.960 179.046 176.117 -0.053 0.000 1.100 178 I CA 0.911 62.173 61.300 -0.063 0.000 1.374 178 I CB -0.169 37.855 38.000 0.040 0.000 1.057 178 I HN 0.126 nan 8.210 nan 0.000 0.413 179 Q N 0.404 120.151 119.800 -0.088 0.000 2.084 179 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 179 Q C 2.251 178.190 176.000 -0.100 0.000 0.978 179 Q CA 1.373 57.133 55.803 -0.071 0.000 0.844 179 Q CB -0.501 28.195 28.738 -0.071 0.000 0.898 179 Q HN 0.339 nan 8.270 nan 0.000 0.426 180 R N 0.726 121.107 120.500 -0.198 0.000 2.083 180 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 180 R C 2.207 178.451 176.300 -0.094 0.000 1.137 180 R CA 1.363 57.283 56.100 -0.299 0.000 0.951 180 R CB -0.834 29.032 30.300 -0.724 0.000 0.851 180 R HN 0.091 nan 8.270 nan 0.000 0.434 181 V N 0.744 120.705 119.914 0.079 0.000 2.287 181 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 181 V C 2.288 178.446 176.094 0.106 0.000 1.053 181 V CA 2.083 64.527 62.300 0.240 0.000 1.027 181 V CB -0.459 31.520 31.823 0.259 0.000 0.646 181 V HN 0.328 nan 8.190 nan 0.000 0.447 182 L N 0.352 121.602 121.223 0.045 0.000 2.275 182 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 182 L C 2.147 179.021 176.870 0.006 0.000 1.119 182 L CA 1.785 56.635 54.840 0.017 0.000 0.790 182 L CB -0.553 41.511 42.059 0.009 0.000 0.919 182 L HN 0.609 nan 8.230 nan 0.000 0.443 183 T N -5.207 109.346 114.554 -0.001 0.000 3.084 183 T HA 0.240 4.590 4.350 -0.000 0.000 0.270 183 T C 0.376 175.081 174.700 0.007 0.000 1.008 183 T CA 0.136 62.232 62.100 -0.007 0.000 0.900 183 T CB 0.241 69.093 68.868 -0.026 0.000 1.084 183 T HN 0.231 nan 8.240 nan 0.000 0.538 184 S N -0.226 115.497 115.700 0.040 0.000 2.615 184 S HA 0.497 4.967 4.470 -0.000 0.000 0.269 184 S C -1.810 172.889 174.600 0.166 0.000 1.161 184 S CA -0.852 57.395 58.200 0.079 0.000 0.817 184 S CB 1.347 64.578 63.200 0.051 0.000 1.131 184 S HN -0.030 nan 8.310 nan 0.000 0.467 185 D N 1.142 121.656 120.400 0.190 0.000 2.455 185 D HA 0.370 5.010 4.640 -0.000 0.000 0.234 185 D C -1.267 175.265 176.300 0.387 0.000 1.224 185 D CA 0.447 54.605 54.000 0.264 0.000 0.999 185 D CB -0.719 40.201 40.800 0.200 0.000 1.072 185 D HN 0.502 nan 8.370 nan 0.000 0.514 186 Y N 1.251 121.735 120.300 0.306 0.000 2.513 186 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 186 Y C -1.535 174.619 175.900 0.423 0.000 1.055 186 Y CA -1.048 57.222 58.100 0.283 0.000 1.020 186 Y CB 1.586 40.156 38.460 0.183 0.000 1.301 186 Y HN 0.237 nan 8.280 nan 0.000 0.453 187 A N 5.389 128.147 122.820 -0.104 0.000 2.331 187 A HA 0.660 4.980 4.320 -0.000 0.000 0.320 187 A C -2.168 175.317 177.584 -0.165 0.000 1.138 187 A CA -0.472 51.558 52.037 -0.011 0.000 0.790 187 A CB 0.529 19.341 19.000 -0.314 0.000 1.206 187 A HN 0.603 nan 8.150 nan 0.000 0.470 188 F N 3.785 123.707 119.950 -0.046 0.000 2.427 188 F HA 0.497 5.024 4.527 -0.000 0.000 0.346 188 F C -0.532 175.293 175.800 0.041 0.000 1.120 188 F CA -1.573 56.446 58.000 0.032 0.000 1.033 188 F CB 1.173 40.331 39.000 0.263 0.000 1.126 188 F HN 0.351 nan 8.300 nan 0.000 0.462 189 L N 8.309 129.326 121.223 -0.343 0.000 2.325 189 L HA 0.331 4.671 4.340 -0.000 0.000 0.284 189 L C -0.071 176.426 176.870 -0.622 0.000 1.089 189 L CA 0.135 54.773 54.840 -0.337 0.000 0.836 189 L CB 0.049 41.982 42.059 -0.210 0.000 1.184 189 L HN 0.840 nan 8.230 nan 0.000 0.444 190 M N 1.602 120.966 119.600 -0.392 0.000 2.755 190 M HA 0.552 5.032 4.480 -0.000 0.000 0.273 190 M C -0.977 175.248 176.300 -0.124 0.000 1.278 190 M CA -0.978 54.117 55.300 -0.343 0.000 0.819 190 M CB 2.382 34.782 32.600 -0.334 0.000 1.694 190 M HN 0.226 nan 8.290 nan 0.000 0.460 191 E N 1.335 121.508 120.200 -0.044 0.000 2.360 191 E HA 0.155 4.505 4.350 -0.000 0.000 0.269 191 E C 0.775 177.405 176.600 0.051 0.000 1.022 191 E CA 0.203 56.597 56.400 -0.008 0.000 0.887 191 E CB 1.275 31.005 29.700 0.050 0.000 0.990 191 E HN 0.786 nan 8.360 nan 0.000 0.426 192 S N 1.739 117.437 115.700 -0.004 0.000 2.383 192 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 192 S C 1.882 176.552 174.600 0.118 0.000 1.030 192 S CA 1.835 60.054 58.200 0.030 0.000 1.002 192 S CB -0.684 62.496 63.200 -0.034 0.000 0.829 192 S HN 0.689 nan 8.310 nan 0.000 0.467 193 T N -0.764 113.879 114.554 0.147 0.000 2.951 193 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 193 T C 1.795 176.842 174.700 0.579 0.000 1.073 193 T CA 1.562 63.836 62.100 0.291 0.000 1.134 193 T CB -1.099 67.917 68.868 0.247 0.000 0.884 193 T HN 0.476 nan 8.240 nan 0.000 0.479 194 T N 1.942 116.778 114.554 0.469 0.000 2.896 194 T HA 0.261 4.611 4.350 -0.000 0.000 0.263 194 T C 1.935 176.860 174.700 0.375 0.000 1.050 194 T CA 0.500 62.862 62.100 0.437 0.000 1.140 194 T CB -0.308 68.784 68.868 0.374 0.000 0.877 194 T HN 0.356 nan 8.240 nan 0.000 0.457 195 I N 1.322 122.066 120.570 0.290 0.000 2.226 195 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 195 I C 2.767 179.032 176.117 0.247 0.000 1.100 195 I CA 1.369 62.811 61.300 0.237 0.000 1.374 195 I CB -0.380 37.718 38.000 0.164 0.000 1.057 195 I HN 0.337 nan 8.210 nan 0.000 0.413 196 E N 1.067 121.437 120.200 0.283 0.000 2.097 196 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 196 E C 2.209 179.022 176.600 0.355 0.000 1.000 196 E CA 1.708 58.287 56.400 0.298 0.000 0.804 196 E CB -0.171 29.720 29.700 0.319 0.000 0.740 196 E HN 0.439 nan 8.360 nan 0.000 0.454 197 F N 0.484 120.601 119.950 0.279 0.000 2.113 197 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 197 F C 2.103 177.921 175.800 0.030 0.000 1.103 197 F CA 1.287 59.308 58.000 0.036 0.000 1.248 197 F CB -0.212 38.625 39.000 -0.272 0.000 0.999 197 F HN -0.112 nan 8.300 nan 0.000 0.475 198 V N 0.267 120.337 119.914 0.260 0.000 2.295 198 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 198 V C 2.578 178.706 176.094 0.056 0.000 1.049 198 V CA 2.397 64.796 62.300 0.165 0.000 1.024 198 V CB -1.456 30.505 31.823 0.228 0.000 0.648 198 V HN 0.615 nan 8.190 nan 0.000 0.447 199 T N -2.105 112.498 114.554 0.082 0.000 2.962 199 T HA -0.218 4.132 4.350 -0.000 0.000 0.270 199 T C 1.656 176.359 174.700 0.005 0.000 1.088 199 T CA 1.389 63.521 62.100 0.052 0.000 1.127 199 T CB -0.246 68.668 68.868 0.076 0.000 0.883 199 T HN 0.368 nan 8.240 nan 0.000 0.493 200 Q N 0.553 120.331 119.800 -0.036 0.000 2.403 200 Q HA 0.278 4.618 4.340 -0.000 0.000 0.203 200 Q C 1.906 177.824 176.000 -0.136 0.000 0.932 200 Q CA 0.577 56.336 55.803 -0.074 0.000 0.945 200 Q CB 0.030 28.722 28.738 -0.077 0.000 1.045 200 Q HN 0.597 nan 8.270 nan 0.000 0.511 201 R N -1.321 119.094 120.500 -0.142 0.000 2.453 201 R HA 0.309 4.649 4.340 -0.000 0.000 0.233 201 R C -0.339 175.927 176.300 -0.056 0.000 0.895 201 R CA 0.029 56.047 56.100 -0.136 0.000 1.028 201 R CB 0.812 30.974 30.300 -0.230 0.000 1.255 201 R HN 0.013 nan 8.270 nan 0.000 0.571 202 N N 0.377 119.062 118.700 -0.025 0.000 2.573 202 N HA 0.124 4.864 4.740 -0.000 0.000 0.262 202 N C -0.360 175.150 175.510 0.001 0.000 1.029 202 N CA -0.208 52.841 53.050 -0.002 0.000 0.882 202 N CB 1.890 40.389 38.487 0.020 0.000 1.204 202 N HN 0.060 nan 8.380 nan 0.000 0.519 203 c N 0.918 119.514 118.600 -0.006 0.000 2.491 203 c HA 0.002 4.572 4.570 -0.000 0.000 0.277 203 c C 1.967 176.056 174.090 -0.001 0.000 1.455 203 c CA 0.077 56.404 56.329 -0.003 0.000 1.758 203 c CB -1.097 41.409 42.510 -0.006 0.000 1.745 203 c HN 0.635 nan 8.230 nan 0.000 0.558 204 N N 0.541 119.239 118.700 -0.003 0.000 2.409 204 N HA 0.055 4.795 4.740 -0.000 0.000 0.179 204 N C 0.268 175.770 175.510 -0.013 0.000 1.032 204 N CA 0.689 53.731 53.050 -0.012 0.000 0.898 204 N CB -0.024 38.453 38.487 -0.016 0.000 0.971 204 N HN 0.303 nan 8.380 nan 0.000 0.441 205 L N -0.203 121.026 121.223 0.010 0.000 2.416 205 L HA 0.506 4.846 4.340 -0.000 0.000 0.262 205 L C 0.631 177.529 176.870 0.048 0.000 1.093 205 L CA -0.068 54.791 54.840 0.032 0.000 0.801 205 L CB 1.265 43.363 42.059 0.065 0.000 1.191 205 L HN -0.116 nan 8.230 nan 0.000 0.459 206 T N 0.334 114.933 114.554 0.075 0.000 2.830 206 T HA 0.240 4.590 4.350 -0.000 0.000 0.322 206 T C -1.322 173.443 174.700 0.109 0.000 1.501 206 T CA -0.616 61.532 62.100 0.081 0.000 1.036 206 T CB 1.166 70.072 68.868 0.063 0.000 1.379 206 T HN 0.606 nan 8.240 nan 0.000 0.493 207 Q N 3.155 123.010 119.800 0.092 0.000 2.314 207 Q HA 0.466 4.805 4.340 -0.000 0.000 0.258 207 Q C -0.687 175.360 176.000 0.078 0.000 0.954 207 Q CA -0.537 55.318 55.803 0.087 0.000 0.890 207 Q CB 0.468 29.246 28.738 0.066 0.000 1.210 207 Q HN 0.508 nan 8.270 nan 0.000 0.410 208 I N 4.157 124.772 120.570 0.076 0.000 2.354 208 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 208 I C 0.969 177.103 176.117 0.027 0.000 0.989 208 I CA 0.611 61.947 61.300 0.060 0.000 1.188 208 I CB 0.160 38.198 38.000 0.063 0.000 1.342 208 I HN 0.989 nan 8.210 nan 0.000 0.457 209 G N 5.061 113.875 108.800 0.022 0.000 2.645 209 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.246 209 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.246 209 G C 0.141 175.045 174.900 0.006 0.000 1.322 209 G CA -0.204 44.903 45.100 0.012 0.000 0.898 209 G HN 0.992 nan 8.290 nan 0.000 0.573 210 G N -1.823 106.976 108.800 -0.002 0.000 2.782 210 G HA2 0.664 4.624 3.960 -0.000 0.000 0.201 210 G HA3 0.664 4.624 3.960 -0.000 0.000 0.201 210 G C -0.621 174.258 174.900 -0.034 0.000 1.374 210 G CA -0.556 44.535 45.100 -0.014 0.000 1.039 210 G HN 0.900 nan 8.290 nan 0.000 0.576 211 L N 0.587 121.777 121.223 -0.055 0.000 2.331 211 L HA 0.357 4.697 4.340 -0.000 0.000 0.278 211 L C 1.557 178.359 176.870 -0.114 0.000 1.106 211 L CA 0.054 54.835 54.840 -0.099 0.000 0.824 211 L CB 1.255 43.246 42.059 -0.113 0.000 1.142 211 L HN 0.422 nan 8.230 nan 0.000 0.443 212 I N 1.514 121.974 120.570 -0.183 0.000 2.500 212 I HA -0.085 4.085 4.170 -0.000 0.000 0.252 212 I C 0.400 176.315 176.117 -0.337 0.000 1.142 212 I CA 0.688 61.847 61.300 -0.235 0.000 1.451 212 I CB 0.066 37.833 38.000 -0.388 0.000 1.093 212 I HN 0.763 nan 8.210 nan 0.000 0.430 213 D N -1.349 118.804 120.400 -0.411 0.000 2.895 213 D HA 0.270 4.910 4.640 -0.000 0.000 0.320 213 D C -0.794 175.338 176.300 -0.280 0.000 1.249 213 D CA -0.527 53.244 54.000 -0.381 0.000 0.997 213 D CB 1.598 41.998 40.800 -0.666 0.000 1.430 213 D HN -0.199 nan 8.370 nan 0.000 0.558 214 S N -1.215 114.341 115.700 -0.241 0.000 2.575 214 S HA 0.642 5.112 4.470 -0.000 0.000 0.278 214 S C -1.345 173.125 174.600 -0.216 0.000 1.139 214 S CA -0.729 57.346 58.200 -0.209 0.000 0.954 214 S CB 0.512 63.621 63.200 -0.153 0.000 1.054 214 S HN 0.729 nan 8.310 nan 0.000 0.483 215 K N 2.046 122.293 120.400 -0.256 0.000 2.533 215 K HA 0.782 5.102 4.320 -0.000 0.000 0.284 215 K C -0.402 175.993 176.600 -0.341 0.000 1.025 215 K CA -1.196 54.929 56.287 -0.270 0.000 0.900 215 K CB 1.012 33.350 32.500 -0.270 0.000 1.519 215 K HN 0.631 nan 8.250 nan 0.000 0.432 216 G N 0.115 108.705 108.800 -0.350 0.000 2.537 216 G HA2 0.539 4.499 3.960 -0.000 0.000 0.308 216 G HA3 0.539 4.499 3.960 -0.000 0.000 0.308 216 G C -1.681 172.955 174.900 -0.440 0.000 1.237 216 G CA -0.868 43.983 45.100 -0.416 0.000 0.968 216 G HN 0.439 nan 8.290 nan 0.000 0.481 217 Y N -0.323 119.674 120.300 -0.506 0.000 2.323 217 Y HA 0.569 5.119 4.550 -0.000 0.000 0.331 217 Y C 0.965 176.412 175.900 -0.756 0.000 1.092 217 Y CA -0.538 57.189 58.100 -0.621 0.000 1.150 217 Y CB 2.316 40.270 38.460 -0.844 0.000 1.200 217 Y HN 0.708 nan 8.280 nan 0.000 0.472 218 G N 1.144 109.880 108.800 -0.107 0.000 2.642 218 G HA2 0.510 4.470 3.960 -0.000 0.000 0.293 218 G HA3 0.510 4.470 3.960 -0.000 0.000 0.293 218 G C -1.650 173.568 174.900 0.531 0.000 1.341 218 G CA -0.779 44.436 45.100 0.191 0.000 0.916 218 G HN 0.418 nan 8.290 nan 0.000 0.474 219 V N 0.525 120.735 119.914 0.494 0.000 2.555 219 V HA 0.519 4.639 4.120 -0.000 0.000 0.286 219 V C 1.202 177.387 176.094 0.152 0.000 1.044 219 V CA 0.313 62.793 62.300 0.300 0.000 1.026 219 V CB 1.018 32.946 31.823 0.174 0.000 0.981 219 V HN 0.915 nan 8.190 nan 0.000 0.480 220 G N 3.281 112.060 108.800 -0.035 0.000 2.389 220 G HA2 0.671 4.631 3.960 -0.000 0.000 0.317 220 G HA3 0.671 4.631 3.960 -0.000 0.000 0.317 220 G C -0.182 174.547 174.900 -0.285 0.000 1.137 220 G CA 0.047 44.914 45.100 -0.389 0.000 0.870 220 G HN 0.883 nan 8.290 nan 0.000 0.496 221 T N -0.663 113.697 114.554 -0.323 0.000 2.864 221 T HA 0.708 5.058 4.350 -0.000 0.000 0.299 221 T C -3.184 171.363 174.700 -0.255 0.000 1.166 221 T CA -1.807 60.149 62.100 -0.240 0.000 1.007 221 T CB 2.353 71.132 68.868 -0.149 0.000 1.219 221 T HN 0.258 nan 8.240 nan 0.000 0.506 222 P HA 0.193 nan 4.420 nan 0.000 0.269 222 P C 0.047 177.267 177.300 -0.133 0.000 1.215 222 P CA -0.384 62.598 63.100 -0.196 0.000 0.780 222 P CB 0.238 31.730 31.700 -0.347 0.000 0.898 223 M N 1.636 121.185 119.600 -0.084 0.000 2.251 223 M HA 0.100 4.580 4.480 -0.000 0.000 0.343 223 M C 1.529 177.812 176.300 -0.029 0.000 1.245 223 M CA 1.472 56.733 55.300 -0.064 0.000 1.061 223 M CB -0.778 31.790 32.600 -0.054 0.000 1.723 223 M HN 0.814 nan 8.290 nan 0.000 0.449 224 G N 1.639 110.418 108.800 -0.035 0.000 2.179 224 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 224 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 224 G C 0.313 175.194 174.900 -0.031 0.000 0.977 224 G CA 0.436 45.523 45.100 -0.023 0.000 0.641 224 G HN 0.807 nan 8.290 nan 0.000 0.533 225 S N 1.459 117.131 115.700 -0.047 0.000 2.549 225 S HA 0.421 4.891 4.470 -0.000 0.000 0.286 225 S C 0.160 174.737 174.600 -0.039 0.000 1.314 225 S CA -0.059 58.116 58.200 -0.041 0.000 1.062 225 S CB 1.179 64.354 63.200 -0.042 0.000 0.865 225 S HN 0.215 nan 8.310 nan 0.000 0.498 226 P HA -0.024 nan 4.420 nan 0.000 0.229 226 P C 0.556 177.744 177.300 -0.187 0.000 1.160 226 P CA 0.979 63.987 63.100 -0.153 0.000 0.777 226 P CB -0.111 31.447 31.700 -0.237 0.000 0.814 227 Y N 0.086 120.339 120.300 -0.079 0.000 2.421 227 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 227 Y C 2.906 178.775 175.900 -0.051 0.000 1.136 227 Y CA 0.616 58.668 58.100 -0.081 0.000 1.255 227 Y CB -0.510 37.855 38.460 -0.158 0.000 0.991 227 Y HN -0.153 nan 8.280 nan 0.000 0.552 228 R N 0.949 121.491 120.500 0.070 0.000 2.080 228 R HA -0.194 4.145 4.340 -0.000 0.000 0.236 228 R C 1.208 177.542 176.300 0.056 0.000 1.137 228 R CA 2.280 58.411 56.100 0.051 0.000 0.943 228 R CB -0.516 29.795 30.300 0.018 0.000 0.846 228 R HN 0.288 nan 8.270 nan 0.000 0.431 229 D N 0.341 120.758 120.400 0.028 0.000 2.144 229 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 229 D C 1.943 178.266 176.300 0.038 0.000 0.978 229 D CA 1.068 55.085 54.000 0.028 0.000 0.833 229 D CB -0.016 40.788 40.800 0.006 0.000 0.961 229 D HN 0.306 nan 8.370 nan 0.000 0.470 230 K N 0.302 120.723 120.400 0.034 0.000 2.057 230 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 230 K C 2.257 178.921 176.600 0.107 0.000 1.049 230 K CA 0.656 56.978 56.287 0.058 0.000 0.931 230 K CB 0.016 32.543 32.500 0.045 0.000 0.714 230 K HN 0.176 nan 8.250 nan 0.000 0.440 231 I N 0.862 121.512 120.570 0.132 0.000 2.315 231 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 231 I C 2.175 178.364 176.117 0.120 0.000 1.117 231 I CA 1.145 62.529 61.300 0.140 0.000 1.404 231 I CB -0.496 37.586 38.000 0.137 0.000 1.071 231 I HN 0.191 nan 8.210 nan 0.000 0.419 232 T N 1.525 116.142 114.554 0.105 0.000 2.684 232 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 232 T C 1.955 176.704 174.700 0.082 0.000 1.036 232 T CA 1.427 63.585 62.100 0.096 0.000 1.148 232 T CB -0.308 68.605 68.868 0.076 0.000 0.863 232 T HN 0.233 nan 8.240 nan 0.000 0.436 233 L N 0.564 121.829 121.223 0.069 0.000 2.046 233 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 233 L C 3.003 179.912 176.870 0.064 0.000 1.077 233 L CA 1.201 56.076 54.840 0.058 0.000 0.747 233 L CB -0.626 41.461 42.059 0.046 0.000 0.896 233 L HN 0.230 nan 8.230 nan 0.000 0.432 234 A N 0.215 123.081 122.820 0.077 0.000 1.902 234 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 234 A C 2.233 179.860 177.584 0.071 0.000 1.181 234 A CA 1.582 53.662 52.037 0.072 0.000 0.623 234 A CB -0.663 18.388 19.000 0.085 0.000 0.818 234 A HN 0.354 nan 8.150 nan 0.000 0.443 235 I N -0.418 120.207 120.570 0.092 0.000 2.179 235 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 235 I C 2.345 178.522 176.117 0.100 0.000 1.088 235 I CA 1.117 62.485 61.300 0.113 0.000 1.357 235 I CB -0.317 37.784 38.000 0.169 0.000 1.051 235 I HN 0.295 nan 8.210 nan 0.000 0.409 236 L N 0.621 121.895 121.223 0.084 0.000 2.079 236 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 236 L C 2.594 179.498 176.870 0.057 0.000 1.081 236 L CA 1.431 56.311 54.840 0.067 0.000 0.752 236 L CB -0.560 41.531 42.059 0.054 0.000 0.896 236 L HN 0.250 nan 8.230 nan 0.000 0.433 237 K N 0.726 121.158 120.400 0.053 0.000 2.025 237 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 237 K C 2.146 178.774 176.600 0.046 0.000 1.049 237 K CA 1.194 57.507 56.287 0.043 0.000 0.933 237 K CB -0.080 32.443 32.500 0.038 0.000 0.714 237 K HN 0.178 nan 8.250 nan 0.000 0.438 238 L N 0.813 122.067 121.223 0.052 0.000 2.046 238 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 238 L C 2.814 179.727 176.870 0.072 0.000 1.077 238 L CA 1.327 56.199 54.840 0.054 0.000 0.747 238 L CB -0.450 41.637 42.059 0.047 0.000 0.896 238 L HN 0.360 nan 8.230 nan 0.000 0.432 239 Q N 0.758 120.608 119.800 0.083 0.000 2.020 239 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 239 Q C 1.957 177.996 176.000 0.064 0.000 0.982 239 Q CA 1.845 57.702 55.803 0.090 0.000 0.838 239 Q CB -0.130 28.663 28.738 0.091 0.000 0.899 239 Q HN 0.433 nan 8.270 nan 0.000 0.423 240 E N -0.195 120.035 120.200 0.050 0.000 2.209 240 E HA -0.221 4.128 4.350 -0.000 0.000 0.196 240 E C 1.922 178.541 176.600 0.032 0.000 0.993 240 E CA 1.127 57.547 56.400 0.034 0.000 0.819 240 E CB -0.055 29.662 29.700 0.029 0.000 0.745 240 E HN 0.538 nan 8.360 nan 0.000 0.477 241 Q N -0.733 119.090 119.800 0.039 0.000 2.451 241 Q HA 0.041 4.381 4.340 -0.000 0.000 0.206 241 Q C 1.088 177.116 176.000 0.046 0.000 0.947 241 Q CA 0.447 56.272 55.803 0.037 0.000 0.937 241 Q CB 0.654 29.414 28.738 0.036 0.000 1.025 241 Q HN 0.413 nan 8.270 nan 0.000 0.511 242 G N 1.273 110.109 108.800 0.059 0.000 2.143 242 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.249 242 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.249 242 G C 0.744 175.718 174.900 0.125 0.000 0.981 242 G CA 0.602 45.753 45.100 0.085 0.000 0.665 242 G HN 0.298 nan 8.290 nan 0.000 0.528 243 K N -0.441 120.018 120.400 0.098 0.000 2.228 243 K HA 0.262 4.582 4.320 -0.000 0.000 0.202 243 K C 2.494 179.162 176.600 0.113 0.000 1.051 243 K CA 0.951 57.292 56.287 0.090 0.000 0.960 243 K CB -0.092 32.440 32.500 0.053 0.000 0.743 243 K HN 0.459 nan 8.250 nan 0.000 0.458 244 L N -0.052 121.257 121.223 0.143 0.000 2.093 244 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 244 L C 2.537 179.561 176.870 0.257 0.000 1.085 244 L CA 1.290 56.250 54.840 0.200 0.000 0.755 244 L CB -0.520 41.680 42.059 0.236 0.000 0.904 244 L HN 0.279 nan 8.230 nan 0.000 0.435 245 H N 0.102 119.250 119.070 0.129 0.000 2.357 245 H HA -0.143 4.413 4.556 0.000 0.000 0.301 245 H C 2.334 177.735 175.328 0.122 0.000 1.082 245 H CA 1.680 57.791 56.048 0.105 0.000 1.342 245 H CB 0.067 29.866 29.762 0.063 0.000 1.389 245 H HN 0.114 nan 8.280 nan 0.000 0.511 246 M N -0.685 118.990 119.600 0.125 0.000 2.159 246 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 246 M C 2.278 178.627 176.300 0.081 0.000 1.063 246 M CA 1.647 56.985 55.300 0.064 0.000 1.110 246 M CB -0.099 32.555 32.600 0.091 0.000 1.374 246 M HN 0.392 nan 8.290 nan 0.000 0.411 247 M N -0.508 119.186 119.600 0.157 0.000 2.132 247 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 247 M C 2.176 178.805 176.300 0.547 0.000 1.065 247 M CA 1.450 56.920 55.300 0.283 0.000 1.122 247 M CB -0.265 32.395 32.600 0.099 0.000 1.365 247 M HN 0.009 nan 8.290 nan 0.000 0.411 248 K N 0.697 121.374 120.400 0.462 0.000 2.002 248 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 248 K C 1.758 178.533 176.600 0.290 0.000 1.048 248 K CA 1.559 58.031 56.287 0.309 0.000 0.930 248 K CB -0.220 32.225 32.500 -0.092 0.000 0.714 248 K HN 0.153 nan 8.250 nan 0.000 0.438 249 E N 0.882 121.103 120.200 0.035 0.000 2.070 249 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 249 E C 1.981 178.648 176.600 0.111 0.000 1.004 249 E CA 1.334 57.746 56.400 0.021 0.000 0.805 249 E CB -0.260 29.371 29.700 -0.116 0.000 0.744 249 E HN 0.421 nan 8.360 nan 0.000 0.451 250 K N -0.253 120.189 120.400 0.070 0.000 2.009 250 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 250 K C 2.019 178.526 176.600 -0.154 0.000 1.049 250 K CA 1.734 57.952 56.287 -0.116 0.000 0.929 250 K CB -0.224 32.126 32.500 -0.252 0.000 0.714 250 K HN 0.126 nan 8.250 nan 0.000 0.440 251 W N -0.868 120.626 121.300 0.322 0.000 2.576 251 W HA 0.023 4.683 4.660 -0.000 0.000 0.270 251 W C 1.951 178.626 176.519 0.260 0.000 1.255 251 W CA -0.301 57.203 57.345 0.266 0.000 1.314 251 W CB -0.030 29.579 29.460 0.249 0.000 1.101 251 W HN 0.205 nan 8.180 nan 0.000 0.595 252 W N 1.469 122.956 121.300 0.312 0.000 2.630 252 W HA 0.011 4.671 4.660 0.000 0.000 0.271 252 W C 0.591 177.174 176.519 0.108 0.000 1.244 252 W CA 0.204 57.716 57.345 0.279 0.000 1.353 252 W CB -0.176 29.398 29.460 0.191 0.000 1.080 252 W HN -0.246 nan 8.180 nan 0.000 0.594 253 R N 1.029 121.689 120.500 0.266 0.000 4.076 253 R HA -0.197 4.143 4.340 -0.000 0.000 0.094 253 R C 0.298 176.628 176.300 0.049 0.000 0.407 253 R CA 0.781 56.944 56.100 0.105 0.000 0.736 253 R CB -1.817 28.502 30.300 0.031 0.000 1.174 253 R HN 0.102 nan 8.270 nan 0.000 0.196 254 G N 1.799 110.626 108.800 0.046 0.000 2.781 254 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.157 254 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.157 254 G C 0.674 175.563 174.900 -0.018 0.000 1.823 254 G CA 0.652 45.758 45.100 0.010 0.000 0.932 254 G HN 1.021 nan 8.290 nan 0.000 0.398 255 N N -2.105 116.589 118.700 -0.009 0.000 2.967 255 N HA -0.119 4.621 4.740 -0.000 0.000 0.212 255 N C 0.413 175.910 175.510 -0.022 0.000 0.884 255 N CA 2.137 55.178 53.050 -0.015 0.000 1.030 255 N CB -1.568 36.907 38.487 -0.020 0.000 1.018 255 N HN 0.913 nan 8.380 nan 0.000 0.596 256 G N -0.788 107.993 108.800 -0.031 0.000 2.441 256 G HA2 0.597 4.557 3.960 -0.000 0.000 0.334 256 G HA3 0.597 4.557 3.960 -0.000 0.000 0.334 256 G C 0.370 175.257 174.900 -0.021 0.000 1.161 256 G CA 0.297 45.376 45.100 -0.035 0.000 0.935 256 G HN 0.903 nan 8.290 nan 0.000 0.488 257 c N 0.000 118.589 118.600 -0.018 0.000 2.653 257 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 257 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 257 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 257 c HN 0.000 nan 8.230 nan 0.000 0.568