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 2qw1_1_A DATA FIRST_RESID 2 DATA SEQUENCE DTRIGVTIYK YDDNFMSVVR KAIEQDAKAA PDVQLLMNDS QNDQSKQNDQ DATA SEQUENCE IDVLLAKGVK ALAINLVDPA AAGTVIEKAR GQNVPVVFFN KEPSRKALDS DATA SEQUENCE YDKAYYVGTD SKESGIIQGD LIAKHWAANQ GWDLNKDGQI QFVLLKGEPG DATA SEQUENCE HPDAEARTTY VIKELNDKGI KTEQLQLDTA MWDTAQAKDK MDAWLSGPNA DATA SEQUENCE NKIEVVIANN DAMAMGAVEA LKAHNKSSIP VFGVDALPEA LALVKSGALA DATA SEQUENCE GTVLNDANNQ AKATFDLAKN LADGKGAADG TNWKIDNKVV RVPYVGVDKD DATA SEQUENCE NLAEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.306 176.300 0.010 0.000 2.045 2 D CA 0.000 54.007 54.000 0.012 0.000 0.868 2 D CB 0.000 40.810 40.800 0.017 0.000 0.688 3 T N 2.032 116.591 114.554 0.009 0.000 2.769 3 T HA 0.270 4.636 4.350 0.027 0.000 0.293 3 T C 0.537 175.241 174.700 0.008 0.000 0.931 3 T CA -0.113 61.988 62.100 0.001 0.000 1.139 3 T CB 0.193 69.054 68.868 -0.012 0.000 0.881 3 T HN 0.009 nan 8.240 nan 0.000 0.532 4 R N 3.164 123.667 120.500 0.006 0.000 2.308 4 R HA 0.524 4.880 4.340 0.027 0.000 0.305 4 R C -0.272 176.032 176.300 0.006 0.000 1.053 4 R CA -0.363 55.745 56.100 0.013 0.000 0.957 4 R CB 0.837 31.145 30.300 0.014 0.000 1.022 4 R HN 0.576 nan 8.270 nan 0.000 0.461 5 I N 1.522 122.103 120.570 0.019 0.000 2.447 5 I HA 0.299 4.485 4.170 0.027 0.000 0.287 5 I C 0.447 176.583 176.117 0.031 0.000 1.023 5 I CA -0.713 60.593 61.300 0.009 0.000 1.083 5 I CB 2.216 40.214 38.000 -0.004 0.000 1.245 5 I HN 0.655 nan 8.210 nan 0.000 0.434 6 G N 5.617 114.433 108.800 0.026 0.000 2.338 6 G HA2 0.593 4.569 3.960 0.027 0.000 0.298 6 G HA3 0.593 4.569 3.960 0.027 0.000 0.298 6 G C -0.775 174.166 174.900 0.067 0.000 1.140 6 G CA -0.260 44.867 45.100 0.045 0.000 0.860 6 G HN 0.342 nan 8.290 nan 0.000 0.470 7 V N 1.604 121.578 119.914 0.100 0.000 2.588 7 V HA 0.662 4.798 4.120 0.027 0.000 0.304 7 V C 0.119 176.326 176.094 0.188 0.000 1.042 7 V CA -0.795 61.604 62.300 0.164 0.000 0.877 7 V CB 1.915 33.838 31.823 0.167 0.000 0.996 7 V HN 1.036 nan 8.190 nan 0.000 0.425 8 T N 2.901 117.589 114.554 0.225 0.000 2.792 8 T HA 0.743 5.109 4.350 0.027 0.000 0.280 8 T C -0.755 174.074 174.700 0.216 0.000 0.990 8 T CA -0.624 61.588 62.100 0.186 0.000 0.960 8 T CB 1.293 70.238 68.868 0.127 0.000 0.939 8 T HN 0.283 nan 8.240 nan 0.000 0.439 9 I N 4.641 125.356 120.570 0.241 0.000 2.412 9 I HA 0.220 4.406 4.170 0.027 0.000 0.296 9 I C 1.288 177.531 176.117 0.209 0.000 0.987 9 I CA -1.271 60.177 61.300 0.245 0.000 1.180 9 I CB 1.244 39.456 38.000 0.352 0.000 1.340 9 I HN 0.949 nan 8.210 nan 0.000 0.455 10 Y N 5.921 126.247 120.300 0.044 0.000 2.224 10 Y HA -0.056 4.512 4.550 0.029 0.000 0.289 10 Y C 0.462 176.401 175.900 0.065 0.000 1.146 10 Y CA 0.774 58.897 58.100 0.037 0.000 1.182 10 Y CB 0.057 38.524 38.460 0.010 0.000 0.983 10 Y HN 0.587 nan 8.280 nan 0.000 0.524 11 K N -2.467 117.559 120.400 -0.624 0.000 2.557 11 K HA 0.153 4.489 4.320 0.027 0.000 0.261 11 K C -1.261 175.268 176.600 -0.118 0.000 0.932 11 K CA -0.838 55.203 56.287 -0.410 0.000 0.829 11 K CB 0.296 32.451 32.500 -0.575 0.000 1.358 11 K HN -0.103 nan 8.250 nan 0.000 0.430 12 Y N 1.617 121.807 120.300 -0.183 0.000 2.516 12 Y HA -0.076 4.489 4.550 0.026 0.000 0.291 12 Y C 1.069 176.915 175.900 -0.090 0.000 1.131 12 Y CA 1.224 59.263 58.100 -0.101 0.000 1.281 12 Y CB -0.056 38.369 38.460 -0.059 0.000 1.013 12 Y HN 0.764 nan 8.280 nan 0.000 0.554 13 D N -1.215 119.202 120.400 0.028 0.000 2.325 13 D HA -0.046 4.610 4.640 0.027 0.000 0.234 13 D C -0.197 176.098 176.300 -0.008 0.000 1.122 13 D CA 0.068 54.070 54.000 0.003 0.000 0.850 13 D CB -0.438 40.364 40.800 0.003 0.000 0.921 13 D HN 0.168 nan 8.370 nan 0.000 0.513 14 D N 0.577 120.969 120.400 -0.014 0.000 2.317 14 D HA 0.065 4.721 4.640 0.027 0.000 0.234 14 D C 0.597 176.943 176.300 0.076 0.000 1.112 14 D CA -0.417 53.625 54.000 0.070 0.000 0.840 14 D CB 0.973 41.877 40.800 0.173 0.000 1.078 14 D HN -0.241 nan 8.370 nan 0.000 0.486 15 N N 3.333 122.079 118.700 0.077 0.000 2.069 15 N HA -0.192 4.564 4.740 0.027 0.000 0.191 15 N C 1.471 177.035 175.510 0.091 0.000 1.031 15 N CA 0.887 53.973 53.050 0.059 0.000 0.852 15 N CB -0.497 38.020 38.487 0.049 0.000 1.018 15 N HN 0.550 nan 8.380 nan 0.000 0.423 16 F N 1.155 121.121 119.950 0.027 0.000 2.102 16 F HA -0.106 4.439 4.527 0.029 0.000 0.298 16 F C 2.077 177.912 175.800 0.058 0.000 1.105 16 F CA 1.208 59.232 58.000 0.041 0.000 1.239 16 F CB -0.021 39.011 39.000 0.052 0.000 0.991 16 F HN -0.097 nan 8.300 nan 0.000 0.474 17 M N -0.153 119.510 119.600 0.105 0.000 2.374 17 M HA -0.121 4.375 4.480 0.027 0.000 0.264 17 M C 2.213 178.458 176.300 -0.092 0.000 1.067 17 M CA 0.957 56.268 55.300 0.018 0.000 1.103 17 M CB -1.476 31.268 32.600 0.239 0.000 1.402 17 M HN 0.105 nan 8.290 nan 0.000 0.444 18 S N 0.201 115.838 115.700 -0.105 0.000 2.387 18 S HA -0.048 4.438 4.470 0.027 0.000 0.226 18 S C 2.136 176.629 174.600 -0.178 0.000 1.026 18 S CA 0.859 58.958 58.200 -0.169 0.000 0.972 18 S CB -0.127 62.995 63.200 -0.131 0.000 0.814 18 S HN 0.281 nan 8.310 nan 0.000 0.477 19 V N 1.545 121.345 119.914 -0.189 0.000 2.295 19 V HA -0.138 3.998 4.120 0.027 0.000 0.246 19 V C 2.311 178.260 176.094 -0.242 0.000 1.049 19 V CA 1.428 63.607 62.300 -0.202 0.000 1.024 19 V CB -0.795 30.908 31.823 -0.200 0.000 0.648 19 V HN 0.324 nan 8.190 nan 0.000 0.447 20 V N 0.292 120.002 119.914 -0.340 0.000 2.295 20 V HA -0.296 3.840 4.120 0.027 0.000 0.246 20 V C 2.595 178.615 176.094 -0.123 0.000 1.049 20 V CA 2.522 64.674 62.300 -0.247 0.000 1.024 20 V CB -0.834 30.862 31.823 -0.212 0.000 0.648 20 V HN 0.552 nan 8.190 nan 0.000 0.447 21 R N 0.494 120.937 120.500 -0.095 0.000 2.096 21 R HA -0.241 4.115 4.340 0.027 0.000 0.240 21 R C 2.345 178.570 176.300 -0.126 0.000 1.139 21 R CA 2.148 58.196 56.100 -0.086 0.000 0.952 21 R CB -0.262 29.928 30.300 -0.183 0.000 0.854 21 R HN 0.459 nan 8.270 nan 0.000 0.436 22 K N -0.250 120.060 120.400 -0.151 0.000 2.148 22 K HA -0.041 4.295 4.320 0.027 0.000 0.204 22 K C 2.092 178.615 176.600 -0.129 0.000 1.050 22 K CA 1.186 57.392 56.287 -0.134 0.000 0.942 22 K CB -0.061 32.365 32.500 -0.125 0.000 0.724 22 K HN 0.289 nan 8.250 nan 0.000 0.446 23 A N 1.393 124.132 122.820 -0.135 0.000 1.898 23 A HA -0.117 4.218 4.320 0.027 0.000 0.216 23 A C 2.085 179.564 177.584 -0.175 0.000 1.181 23 A CA 1.124 53.078 52.037 -0.138 0.000 0.620 23 A CB -0.523 18.402 19.000 -0.125 0.000 0.819 23 A HN 0.152 nan 8.150 nan 0.000 0.442 24 I N -0.337 120.131 120.570 -0.170 0.000 2.163 24 I HA -0.296 3.890 4.170 0.027 0.000 0.243 24 I C 2.497 178.458 176.117 -0.259 0.000 1.085 24 I CA 1.792 62.970 61.300 -0.203 0.000 1.347 24 I CB -0.525 37.393 38.000 -0.136 0.000 1.044 24 I HN 0.434 nan 8.210 nan 0.000 0.408 25 E N 0.246 120.342 120.200 -0.173 0.000 2.085 25 E HA -0.259 4.107 4.350 0.027 0.000 0.194 25 E C 2.270 178.754 176.600 -0.194 0.000 0.994 25 E CA 1.031 57.340 56.400 -0.152 0.000 0.801 25 E CB -0.051 29.591 29.700 -0.097 0.000 0.743 25 E HN 0.427 nan 8.360 nan 0.000 0.453 26 Q N 0.726 120.412 119.800 -0.190 0.000 2.079 26 Q HA -0.155 4.200 4.340 0.027 0.000 0.200 26 Q C 1.754 177.595 176.000 -0.264 0.000 0.974 26 Q CA 1.152 56.845 55.803 -0.184 0.000 0.840 26 Q CB -0.284 28.370 28.738 -0.140 0.000 0.898 26 Q HN 0.307 nan 8.270 nan 0.000 0.430 27 D N 0.514 120.683 120.400 -0.385 0.000 2.123 27 D HA -0.125 4.531 4.640 0.027 0.000 0.196 27 D C 1.688 177.450 176.300 -0.897 0.000 0.992 27 D CA 1.494 55.135 54.000 -0.598 0.000 0.833 27 D CB -0.142 40.224 40.800 -0.722 0.000 0.954 27 D HN 0.254 nan 8.370 nan 0.000 0.455 28 A N 0.957 123.220 122.820 -0.929 0.000 1.969 28 A HA -0.171 4.165 4.320 0.027 0.000 0.218 28 A C 2.028 179.477 177.584 -0.224 0.000 1.169 28 A CA 1.131 52.809 52.037 -0.598 0.000 0.635 28 A CB -0.320 18.525 19.000 -0.259 0.000 0.810 28 A HN 0.107 nan 8.150 nan 0.000 0.445 29 K N -0.358 119.921 120.400 -0.202 0.000 2.209 29 K HA -0.063 4.273 4.320 0.027 0.000 0.204 29 K C 1.894 178.444 176.600 -0.084 0.000 1.048 29 K CA 1.026 57.248 56.287 -0.109 0.000 0.940 29 K CB -0.229 32.212 32.500 -0.098 0.000 0.729 29 K HN 0.458 nan 8.250 nan 0.000 0.451 30 A N 0.698 123.449 122.820 -0.114 0.000 2.238 30 A HA 0.167 4.503 4.320 0.027 0.000 0.208 30 A C 0.906 178.487 177.584 -0.006 0.000 1.177 30 A CA 0.508 52.508 52.037 -0.061 0.000 0.804 30 A CB 0.136 19.092 19.000 -0.073 0.000 0.823 30 A HN 0.185 nan 8.150 nan 0.000 0.482 31 A N 0.713 123.544 122.820 0.019 0.000 2.644 31 A HA 0.597 4.933 4.320 0.027 0.000 0.343 31 A C -1.443 176.184 177.584 0.073 0.000 1.324 31 A CA -1.310 50.791 52.037 0.107 0.000 0.846 31 A CB 0.567 19.751 19.000 0.307 0.000 1.128 31 A HN 0.157 nan 8.150 nan 0.000 0.484 32 P HA -0.156 nan 4.420 nan 0.000 0.222 32 P C 0.446 177.763 177.300 0.030 0.000 1.147 32 P CA 1.204 64.319 63.100 0.025 0.000 0.790 32 P CB 0.132 31.840 31.700 0.014 0.000 0.780 33 D N -0.444 119.978 120.400 0.037 0.000 2.363 33 D HA -0.009 4.647 4.640 0.027 0.000 0.226 33 D C 0.430 176.752 176.300 0.038 0.000 1.020 33 D CA 0.132 54.150 54.000 0.029 0.000 0.892 33 D CB -0.413 40.400 40.800 0.021 0.000 0.900 33 D HN 0.053 nan 8.370 nan 0.000 0.531 34 V N 0.667 120.619 119.914 0.064 0.000 2.459 34 V HA 0.235 4.371 4.120 0.027 0.000 0.295 34 V C -0.269 175.867 176.094 0.070 0.000 1.029 34 V CA -0.897 61.453 62.300 0.084 0.000 0.874 34 V CB 1.903 33.835 31.823 0.182 0.000 0.985 34 V HN 0.058 nan 8.190 nan 0.000 0.438 35 Q N 3.617 123.450 119.800 0.055 0.000 2.333 35 Q HA 0.518 4.874 4.340 0.027 0.000 0.265 35 Q C -1.599 174.434 176.000 0.056 0.000 0.989 35 Q CA -0.811 55.019 55.803 0.045 0.000 0.842 35 Q CB 1.779 30.535 28.738 0.029 0.000 1.262 35 Q HN 0.612 nan 8.270 nan 0.000 0.451 36 L N 4.991 126.249 121.223 0.058 0.000 2.292 36 L HA 0.397 4.753 4.340 0.027 0.000 0.284 36 L C -1.079 175.822 176.870 0.052 0.000 1.065 36 L CA -0.044 54.836 54.840 0.066 0.000 0.806 36 L CB 1.240 43.336 42.059 0.062 0.000 1.175 36 L HN 0.657 nan 8.230 nan 0.000 0.431 37 L N 5.741 126.997 121.223 0.055 0.000 2.301 37 L HA 0.425 4.781 4.340 0.027 0.000 0.278 37 L C -0.231 176.681 176.870 0.071 0.000 1.022 37 L CA -0.271 54.600 54.840 0.052 0.000 0.854 37 L CB 1.096 43.179 42.059 0.040 0.000 1.226 37 L HN 0.510 nan 8.230 nan 0.000 0.429 38 M N 2.824 122.474 119.600 0.084 0.000 2.314 38 M HA 0.364 4.860 4.480 0.027 0.000 0.342 38 M C -0.754 175.617 176.300 0.119 0.000 1.171 38 M CA -0.147 55.232 55.300 0.130 0.000 1.098 38 M CB 1.482 34.181 32.600 0.165 0.000 1.559 38 M HN 0.463 nan 8.290 nan 0.000 0.459 39 N N 0.975 119.759 118.700 0.140 0.000 2.287 39 N HA 0.270 5.026 4.740 0.027 0.000 0.289 39 N C -1.653 173.841 175.510 -0.027 0.000 1.066 39 N CA -0.739 52.329 53.050 0.031 0.000 0.841 39 N CB 1.630 40.135 38.487 0.031 0.000 1.599 39 N HN 0.390 nan 8.380 nan 0.000 0.476 40 D N 0.119 120.298 120.400 -0.367 0.000 2.373 40 D HA 0.269 4.925 4.640 0.027 0.000 0.227 40 D C -0.147 176.006 176.300 -0.244 0.000 1.091 40 D CA -0.244 53.399 54.000 -0.596 0.000 0.840 40 D CB 0.856 40.878 40.800 -1.298 0.000 1.060 40 D HN 0.384 nan 8.370 nan 0.000 0.502 41 S N 2.652 118.294 115.700 -0.096 0.000 2.603 41 S HA -0.060 4.426 4.470 0.027 0.000 0.220 41 S C 0.627 175.190 174.600 -0.062 0.000 0.967 41 S CA -0.058 58.116 58.200 -0.044 0.000 0.920 41 S CB -0.238 62.980 63.200 0.030 0.000 0.773 41 S HN 0.681 nan 8.310 nan 0.000 0.529 42 Q N 1.010 120.743 119.800 -0.112 0.000 2.457 42 Q HA -0.244 4.112 4.340 0.027 0.000 0.283 42 Q C -0.134 175.827 176.000 -0.065 0.000 1.234 42 Q CA 0.383 56.127 55.803 -0.100 0.000 0.877 42 Q CB -1.826 26.859 28.738 -0.088 0.000 1.250 42 Q HN 0.495 nan 8.270 nan 0.000 0.481 43 N N 0.291 118.950 118.700 -0.067 0.000 2.725 43 N HA -0.164 4.592 4.740 0.027 0.000 0.249 43 N C -1.585 173.951 175.510 0.043 0.000 1.103 43 N CA 1.679 54.733 53.050 0.007 0.000 0.707 43 N CB -0.313 38.167 38.487 -0.011 0.000 1.043 43 N HN 0.587 nan 8.380 nan 0.000 0.553 44 D N -0.255 120.165 120.400 0.034 0.000 2.476 44 D HA 0.266 4.922 4.640 0.027 0.000 0.251 44 D C 0.883 177.206 176.300 0.038 0.000 1.291 44 D CA -0.404 53.614 54.000 0.030 0.000 0.939 44 D CB 1.284 42.089 40.800 0.008 0.000 1.221 44 D HN 0.113 nan 8.370 nan 0.000 0.567 45 Q N 2.115 121.942 119.800 0.046 0.000 2.135 45 Q HA -0.163 4.193 4.340 0.027 0.000 0.204 45 Q C 1.736 177.756 176.000 0.033 0.000 0.981 45 Q CA 2.339 58.170 55.803 0.046 0.000 0.856 45 Q CB -0.033 28.729 28.738 0.040 0.000 0.902 45 Q HN 0.501 nan 8.270 nan 0.000 0.425 46 S N -0.479 115.234 115.700 0.023 0.000 2.382 46 S HA -0.224 4.262 4.470 0.027 0.000 0.228 46 S C 1.941 176.549 174.600 0.013 0.000 1.027 46 S CA 1.340 59.550 58.200 0.016 0.000 0.991 46 S CB -0.410 62.796 63.200 0.011 0.000 0.823 46 S HN 0.461 nan 8.310 nan 0.000 0.469 47 K N 1.066 121.472 120.400 0.010 0.000 2.057 47 K HA -0.168 4.168 4.320 0.027 0.000 0.207 47 K C 2.600 179.206 176.600 0.010 0.000 1.049 47 K CA 1.542 57.831 56.287 0.003 0.000 0.931 47 K CB -0.358 32.137 32.500 -0.009 0.000 0.714 47 K HN 0.599 nan 8.250 nan 0.000 0.440 48 Q N 0.277 120.091 119.800 0.023 0.000 2.096 48 Q HA -0.197 4.159 4.340 0.027 0.000 0.204 48 Q C 1.610 177.633 176.000 0.038 0.000 0.982 48 Q CA 1.868 57.694 55.803 0.038 0.000 0.850 48 Q CB -0.016 28.760 28.738 0.063 0.000 0.901 48 Q HN 0.362 nan 8.270 nan 0.000 0.422 49 N N 0.965 119.685 118.700 0.034 0.000 2.120 49 N HA -0.149 4.607 4.740 0.027 0.000 0.188 49 N C 1.226 176.748 175.510 0.020 0.000 1.024 49 N CA 1.533 54.601 53.050 0.030 0.000 0.852 49 N CB -0.389 38.113 38.487 0.025 0.000 1.003 49 N HN 0.336 nan 8.380 nan 0.000 0.424 50 D N 0.981 121.389 120.400 0.014 0.000 2.144 50 D HA -0.110 4.546 4.640 0.027 0.000 0.199 50 D C 1.880 178.185 176.300 0.009 0.000 0.984 50 D CA 0.810 54.815 54.000 0.009 0.000 0.834 50 D CB -0.209 40.593 40.800 0.003 0.000 0.955 50 D HN 0.411 nan 8.370 nan 0.000 0.465 51 Q N 0.016 119.823 119.800 0.011 0.000 2.170 51 Q HA -0.076 4.280 4.340 0.027 0.000 0.203 51 Q C 2.395 178.407 176.000 0.020 0.000 0.976 51 Q CA 0.700 56.511 55.803 0.012 0.000 0.858 51 Q CB 0.030 28.775 28.738 0.012 0.000 0.907 51 Q HN 0.360 nan 8.270 nan 0.000 0.433 52 I N 0.779 121.364 120.570 0.025 0.000 2.252 52 I HA -0.255 3.931 4.170 0.027 0.000 0.245 52 I C 1.559 177.686 176.117 0.017 0.000 1.102 52 I CA 0.849 62.164 61.300 0.025 0.000 1.385 52 I CB -0.237 37.781 38.000 0.030 0.000 1.064 52 I HN 0.129 nan 8.210 nan 0.000 0.414 53 D N 0.715 121.123 120.400 0.013 0.000 2.116 53 D HA -0.165 4.491 4.640 0.027 0.000 0.193 53 D C 2.349 178.655 176.300 0.009 0.000 0.998 53 D CA 1.300 55.306 54.000 0.009 0.000 0.836 53 D CB -0.373 40.431 40.800 0.007 0.000 0.951 53 D HN 0.137 nan 8.370 nan 0.000 0.449 54 V N 0.899 120.819 119.914 0.009 0.000 2.343 54 V HA -0.207 3.929 4.120 0.027 0.000 0.247 54 V C 2.679 178.780 176.094 0.011 0.000 1.051 54 V CA 1.065 63.370 62.300 0.008 0.000 1.036 54 V CB -0.473 31.354 31.823 0.007 0.000 0.654 54 V HN 0.202 nan 8.190 nan 0.000 0.451 55 L N -0.766 120.466 121.223 0.015 0.000 2.042 55 L HA -0.216 4.140 4.340 0.027 0.000 0.210 55 L C 2.409 179.288 176.870 0.015 0.000 1.076 55 L CA 1.592 56.442 54.840 0.018 0.000 0.749 55 L CB -0.497 41.576 42.059 0.023 0.000 0.893 55 L HN 0.308 nan 8.230 nan 0.000 0.432 56 L N -0.673 120.558 121.223 0.013 0.000 2.093 56 L HA -0.148 4.208 4.340 0.027 0.000 0.208 56 L C 2.757 179.633 176.870 0.010 0.000 1.085 56 L CA 0.970 55.817 54.840 0.012 0.000 0.755 56 L CB -0.618 41.447 42.059 0.010 0.000 0.904 56 L HN 0.225 nan 8.230 nan 0.000 0.435 57 A N -0.183 122.643 122.820 0.009 0.000 2.121 57 A HA -0.156 4.180 4.320 0.027 0.000 0.218 57 A C 2.076 179.665 177.584 0.008 0.000 1.154 57 A CA 1.210 53.251 52.037 0.008 0.000 0.679 57 A CB -0.261 18.743 19.000 0.006 0.000 0.795 57 A HN 0.336 nan 8.150 nan 0.000 0.458 58 K N -1.102 119.304 120.400 0.010 0.000 2.444 58 K HA 0.238 4.574 4.320 0.027 0.000 0.193 58 K C 0.849 177.456 176.600 0.010 0.000 1.024 58 K CA 0.395 56.688 56.287 0.010 0.000 1.077 58 K CB 0.003 32.510 32.500 0.012 0.000 0.833 58 K HN 0.578 nan 8.250 nan 0.000 0.517 59 G N 2.274 111.080 108.800 0.010 0.000 2.198 59 G HA2 -0.252 3.724 3.960 0.027 0.000 0.257 59 G HA3 -0.252 3.724 3.960 0.027 0.000 0.257 59 G C 0.254 175.160 174.900 0.009 0.000 1.042 59 G CA 0.231 45.336 45.100 0.010 0.000 0.791 59 G HN 0.242 nan 8.290 nan 0.000 0.502 60 V N -2.728 117.192 119.914 0.010 0.000 2.901 60 V HA 0.463 4.599 4.120 0.027 0.000 0.307 60 V C 1.337 177.433 176.094 0.004 0.000 1.084 60 V CA 0.387 62.692 62.300 0.008 0.000 1.184 60 V CB 1.070 32.899 31.823 0.011 0.000 0.941 60 V HN 0.122 nan 8.190 nan 0.000 0.493 61 K N 2.534 122.931 120.400 -0.006 0.000 2.361 61 K HA 0.544 4.880 4.320 0.027 0.000 0.194 61 K C 0.417 177.005 176.600 -0.021 0.000 1.032 61 K CA 1.071 57.350 56.287 -0.012 0.000 1.048 61 K CB 0.639 33.125 32.500 -0.023 0.000 0.842 61 K HN 1.090 nan 8.250 nan 0.000 0.526 62 A N 0.501 123.305 122.820 -0.027 0.000 2.612 62 A HA 0.690 5.026 4.320 0.027 0.000 0.293 62 A C -1.570 175.998 177.584 -0.027 0.000 1.075 62 A CA -0.698 51.317 52.037 -0.036 0.000 0.680 62 A CB 1.103 20.051 19.000 -0.086 0.000 1.279 62 A HN 0.075 nan 8.150 nan 0.000 0.411 63 L N 1.018 122.224 121.223 -0.028 0.000 2.341 63 L HA 0.739 5.095 4.340 0.027 0.000 0.278 63 L C 0.248 177.093 176.870 -0.040 0.000 1.005 63 L CA -0.651 54.175 54.840 -0.024 0.000 0.818 63 L CB 2.101 44.139 42.059 -0.034 0.000 1.259 63 L HN 0.893 nan 8.230 nan 0.000 0.418 64 A N 5.395 128.225 122.820 0.017 0.000 2.267 64 A HA 0.754 5.090 4.320 0.027 0.000 0.315 64 A C -0.706 177.087 177.584 0.347 0.000 1.297 64 A CA -0.401 51.687 52.037 0.086 0.000 0.865 64 A CB 0.397 19.348 19.000 -0.083 0.000 1.165 64 A HN 0.469 nan 8.150 nan 0.000 0.513 65 I N 2.997 123.768 120.570 0.335 0.000 2.418 65 I HA 0.259 4.445 4.170 0.027 0.000 0.287 65 I C -0.115 176.073 176.117 0.119 0.000 1.008 65 I CA -0.340 61.093 61.300 0.221 0.000 1.104 65 I CB 1.552 39.571 38.000 0.030 0.000 1.264 65 I HN 0.801 nan 8.210 nan 0.000 0.438 66 N N 7.899 126.469 118.700 -0.216 0.000 2.589 66 N HA 0.306 5.062 4.740 0.027 0.000 0.232 66 N C -0.611 174.868 175.510 -0.052 0.000 1.015 66 N CA -0.502 52.270 53.050 -0.462 0.000 0.931 66 N CB 0.831 38.799 38.487 -0.865 0.000 1.150 66 N HN 0.507 nan 8.380 nan 0.000 0.512 67 L N 2.815 124.065 121.223 0.046 0.000 2.514 67 L HA -0.040 4.316 4.340 0.027 0.000 0.280 67 L C 1.869 178.763 176.870 0.041 0.000 1.223 67 L CA -0.367 54.519 54.840 0.077 0.000 0.864 67 L CB 0.928 43.019 42.059 0.053 0.000 1.118 67 L HN 0.347 nan 8.230 nan 0.000 0.494 68 V N 0.253 120.230 119.914 0.105 0.000 2.255 68 V HA -0.125 4.011 4.120 0.027 0.000 0.243 68 V C 0.591 176.705 176.094 0.033 0.000 1.038 68 V CA 1.482 63.865 62.300 0.140 0.000 1.008 68 V CB -0.292 31.626 31.823 0.157 0.000 0.645 68 V HN 0.857 nan 8.190 nan 0.000 0.449 69 D N 0.262 120.673 120.400 0.019 0.000 2.392 69 D HA 0.227 4.883 4.640 0.027 0.000 0.228 69 D C -1.600 174.669 176.300 -0.051 0.000 1.074 69 D CA -2.546 51.444 54.000 -0.018 0.000 0.838 69 D CB 1.923 42.720 40.800 -0.005 0.000 1.067 69 D HN 0.043 nan 8.370 nan 0.000 0.511 70 P HA -0.161 nan 4.420 nan 0.000 0.218 70 P C 0.963 178.173 177.300 -0.151 0.000 1.148 70 P CA 0.864 63.877 63.100 -0.145 0.000 0.822 70 P CB 0.162 31.766 31.700 -0.159 0.000 0.784 71 A N 0.172 122.929 122.820 -0.104 0.000 2.172 71 A HA 0.110 4.446 4.320 0.027 0.000 0.216 71 A C 2.228 179.767 177.584 -0.074 0.000 1.154 71 A CA 1.316 53.299 52.037 -0.091 0.000 0.701 71 A CB -1.148 17.814 19.000 -0.064 0.000 0.789 71 A HN 0.235 nan 8.150 nan 0.000 0.465 72 A N -0.599 122.187 122.820 -0.056 0.000 2.238 72 A HA 0.454 4.789 4.320 0.027 0.000 0.208 72 A C 2.124 179.703 177.584 -0.009 0.000 1.177 72 A CA 1.080 53.106 52.037 -0.019 0.000 0.804 72 A CB -0.640 18.369 19.000 0.014 0.000 0.823 72 A HN 0.832 nan 8.150 nan 0.000 0.482 73 A N 0.105 122.861 122.820 -0.106 0.000 1.917 73 A HA -0.000 4.336 4.320 0.027 0.000 0.219 73 A C 2.354 179.941 177.584 0.005 0.000 1.182 73 A CA 2.023 53.953 52.037 -0.179 0.000 0.633 73 A CB -1.295 17.348 19.000 -0.594 0.000 0.819 73 A HN 0.715 nan 8.150 nan 0.000 0.448 74 G N -1.274 107.502 108.800 -0.040 0.000 2.418 74 G HA2 -0.176 3.800 3.960 0.027 0.000 0.217 74 G HA3 -0.176 3.800 3.960 0.027 0.000 0.217 74 G C 1.581 176.481 174.900 0.001 0.000 1.158 74 G CA 1.681 46.771 45.100 -0.016 0.000 0.771 74 G HN 0.436 nan 8.290 nan 0.000 0.545 75 T N 0.859 115.418 114.554 0.008 0.000 2.665 75 T HA -0.155 4.211 4.350 0.027 0.000 0.268 75 T C 2.524 177.241 174.700 0.029 0.000 1.035 75 T CA 1.449 63.557 62.100 0.012 0.000 1.151 75 T CB -0.338 68.540 68.868 0.017 0.000 0.862 75 T HN 0.071 nan 8.240 nan 0.000 0.438 76 V N 1.001 120.967 119.914 0.087 0.000 2.358 76 V HA -0.102 4.034 4.120 0.027 0.000 0.246 76 V C 2.382 178.509 176.094 0.055 0.000 1.047 76 V CA 1.352 63.720 62.300 0.114 0.000 1.035 76 V CB -0.572 31.407 31.823 0.260 0.000 0.658 76 V HN 0.461 nan 8.190 nan 0.000 0.452 77 I N -0.257 120.359 120.570 0.076 0.000 2.208 77 I HA -0.208 3.978 4.170 0.027 0.000 0.245 77 I C 2.665 178.618 176.117 -0.273 0.000 1.097 77 I CA 1.324 62.550 61.300 -0.124 0.000 1.363 77 I CB -0.351 37.612 38.000 -0.061 0.000 1.051 77 I HN 0.302 nan 8.210 nan 0.000 0.413 78 E N 1.009 121.124 120.200 -0.142 0.000 2.118 78 E HA -0.224 4.142 4.350 0.027 0.000 0.195 78 E C 2.120 178.658 176.600 -0.104 0.000 0.992 78 E CA 1.233 57.557 56.400 -0.126 0.000 0.804 78 E CB -0.210 29.450 29.700 -0.066 0.000 0.741 78 E HN 0.515 nan 8.360 nan 0.000 0.458 79 K N 0.453 120.811 120.400 -0.070 0.000 2.057 79 K HA -0.033 4.303 4.320 0.027 0.000 0.206 79 K C 2.171 178.737 176.600 -0.057 0.000 1.050 79 K CA 1.135 57.395 56.287 -0.045 0.000 0.935 79 K CB -0.146 32.344 32.500 -0.016 0.000 0.715 79 K HN 0.042 nan 8.250 nan 0.000 0.439 80 A N 1.688 124.454 122.820 -0.090 0.000 1.972 80 A HA -0.156 4.180 4.320 0.027 0.000 0.219 80 A C 2.003 179.552 177.584 -0.058 0.000 1.169 80 A CA 1.124 53.124 52.037 -0.061 0.000 0.635 80 A CB -0.373 18.599 19.000 -0.046 0.000 0.810 80 A HN 0.205 nan 8.150 nan 0.000 0.446 81 R N -0.831 119.555 120.500 -0.189 0.000 2.127 81 R HA -0.136 4.220 4.340 0.027 0.000 0.238 81 R C 2.351 178.657 176.300 0.009 0.000 1.134 81 R CA 1.062 57.099 56.100 -0.106 0.000 0.975 81 R CB -0.621 29.583 30.300 -0.159 0.000 0.865 81 R HN 0.557 nan 8.270 nan 0.000 0.447 82 G N 0.625 109.420 108.800 -0.009 0.000 2.440 82 G HA2 -0.271 3.705 3.960 0.027 0.000 0.218 82 G HA3 -0.271 3.705 3.960 0.027 0.000 0.218 82 G C 1.129 176.044 174.900 0.026 0.000 1.154 82 G CA 0.482 45.587 45.100 0.008 0.000 0.767 82 G HN 0.372 nan 8.290 nan 0.000 0.552 83 Q N -0.689 119.132 119.800 0.034 0.000 2.198 83 Q HA 0.177 4.532 4.340 0.027 0.000 0.209 83 Q C 0.329 176.368 176.000 0.065 0.000 0.848 83 Q CA -0.275 55.553 55.803 0.041 0.000 0.974 83 Q CB 0.503 29.260 28.738 0.031 0.000 1.115 83 Q HN 0.380 nan 8.270 nan 0.000 0.494 84 N N 0.220 118.983 118.700 0.104 0.000 2.758 84 N HA -0.146 4.610 4.740 0.027 0.000 0.248 84 N C -1.394 174.212 175.510 0.160 0.000 1.076 84 N CA 0.262 53.410 53.050 0.163 0.000 0.696 84 N CB -1.026 37.523 38.487 0.103 0.000 0.979 84 N HN 0.020 nan 8.380 nan 0.000 0.550 85 V N 1.545 121.565 119.914 0.176 0.000 2.461 85 V HA 0.392 4.528 4.120 0.027 0.000 0.275 85 V C -1.538 174.678 176.094 0.205 0.000 1.047 85 V CA -1.095 61.283 62.300 0.130 0.000 0.955 85 V CB 1.335 33.205 31.823 0.078 0.000 0.988 85 V HN 0.165 nan 8.190 nan 0.000 0.471 86 P HA 0.231 nan 4.420 nan 0.000 0.272 86 P C -0.952 176.407 177.300 0.098 0.000 1.223 86 P CA -0.084 63.076 63.100 0.099 0.000 0.784 86 P CB 1.235 32.954 31.700 0.032 0.000 0.923 87 V N 2.973 122.957 119.914 0.116 0.000 2.525 87 V HA 0.188 4.324 4.120 0.027 0.000 0.299 87 V C 0.072 176.132 176.094 -0.057 0.000 1.034 87 V CA -0.710 61.544 62.300 -0.077 0.000 0.863 87 V CB 2.223 33.890 31.823 -0.259 0.000 0.999 87 V HN 0.226 nan 8.190 nan 0.000 0.423 88 V N 5.652 125.515 119.914 -0.084 0.000 2.277 88 V HA 0.415 4.551 4.120 0.027 0.000 0.269 88 V C -0.201 175.948 176.094 0.091 0.000 1.036 88 V CA -0.418 61.905 62.300 0.039 0.000 0.821 88 V CB 0.390 32.181 31.823 -0.052 0.000 1.052 88 V HN 0.630 nan 8.190 nan 0.000 0.462 89 F N 5.726 125.875 119.950 0.333 0.000 2.471 89 F HA 0.543 5.086 4.527 0.027 0.000 0.353 89 F C 0.175 176.252 175.800 0.462 0.000 1.113 89 F CA -0.128 58.118 58.000 0.410 0.000 1.262 89 F CB 0.529 39.772 39.000 0.406 0.000 1.146 89 F HN 0.532 nan 8.300 nan 0.000 0.578 90 F N 0.890 121.035 119.950 0.325 0.000 2.601 90 F HA 0.513 5.055 4.527 0.025 0.000 0.309 90 F C 0.243 176.177 175.800 0.223 0.000 1.089 90 F CA -1.919 56.123 58.000 0.069 0.000 0.940 90 F CB 0.916 39.886 39.000 -0.050 0.000 1.273 90 F HN 0.480 nan 8.300 nan 0.000 0.450 91 N N 0.024 118.848 118.700 0.207 0.000 2.624 91 N HA -0.316 4.440 4.740 0.027 0.000 0.222 91 N C -0.362 175.276 175.510 0.214 0.000 0.908 91 N CA 2.296 55.473 53.050 0.212 0.000 1.919 91 N CB -0.665 37.914 38.487 0.153 0.000 0.893 91 N HN 0.842 nan 8.380 nan 0.000 0.549 92 K N 1.739 122.234 120.400 0.158 0.000 2.293 92 K HA 0.383 4.719 4.320 0.027 0.000 0.267 92 K C -1.142 175.422 176.600 -0.059 0.000 1.010 92 K CA -0.442 55.850 56.287 0.009 0.000 0.875 92 K CB 1.155 33.580 32.500 -0.125 0.000 1.106 92 K HN 0.273 nan 8.250 nan 0.000 0.450 93 E N 5.872 125.888 120.200 -0.306 0.000 2.223 93 E HA 0.208 4.574 4.350 0.027 0.000 0.282 93 E C -2.022 174.236 176.600 -0.571 0.000 1.046 93 E CA -2.032 53.850 56.400 -0.862 0.000 0.857 93 E CB 0.549 29.795 29.700 -0.756 0.000 1.055 93 E HN 0.419 nan 8.360 nan 0.000 0.409 94 P HA 0.019 nan 4.420 nan 0.000 0.274 94 P C -0.811 176.271 177.300 -0.363 0.000 1.256 94 P CA -0.526 62.270 63.100 -0.508 0.000 0.795 94 P CB 0.718 31.990 31.700 -0.714 0.000 1.038 95 S N 0.116 115.658 115.700 -0.264 0.000 2.584 95 S HA 0.121 4.607 4.470 0.027 0.000 0.270 95 S C 1.313 175.821 174.600 -0.154 0.000 1.346 95 S CA -0.285 57.807 58.200 -0.181 0.000 1.018 95 S CB 0.589 63.709 63.200 -0.134 0.000 0.899 95 S HN 0.341 nan 8.310 nan 0.000 0.542 96 R N 1.547 121.981 120.500 -0.109 0.000 2.105 96 R HA -0.093 4.263 4.340 0.027 0.000 0.239 96 R C 2.227 178.492 176.300 -0.058 0.000 1.135 96 R CA 2.161 58.217 56.100 -0.074 0.000 0.967 96 R CB -0.670 29.599 30.300 -0.051 0.000 0.861 96 R HN 0.864 nan 8.270 nan 0.000 0.442 97 K N -0.582 119.783 120.400 -0.058 0.000 2.063 97 K HA -0.124 4.212 4.320 0.027 0.000 0.208 97 K C 1.851 178.427 176.600 -0.041 0.000 1.048 97 K CA 1.529 57.791 56.287 -0.043 0.000 0.928 97 K CB -0.251 32.224 32.500 -0.042 0.000 0.713 97 K HN 0.254 nan 8.250 nan 0.000 0.442 98 A N 1.416 124.193 122.820 -0.071 0.000 1.877 98 A HA -0.130 4.206 4.320 0.027 0.000 0.216 98 A C 2.149 179.723 177.584 -0.017 0.000 1.186 98 A CA 1.353 53.349 52.037 -0.068 0.000 0.620 98 A CB -0.652 18.254 19.000 -0.156 0.000 0.822 98 A HN 0.325 nan 8.150 nan 0.000 0.443 99 L N -0.466 120.734 121.223 -0.038 0.000 2.046 99 L HA -0.187 4.169 4.340 0.027 0.000 0.208 99 L C 1.695 178.574 176.870 0.015 0.000 1.077 99 L CA 1.430 56.280 54.840 0.016 0.000 0.747 99 L CB -0.614 41.441 42.059 -0.007 0.000 0.896 99 L HN 0.302 nan 8.230 nan 0.000 0.432 100 D N -0.777 119.622 120.400 -0.003 0.000 2.348 100 D HA -0.096 4.560 4.640 0.027 0.000 0.216 100 D C 2.269 178.584 176.300 0.026 0.000 0.970 100 D CA 1.197 55.195 54.000 -0.002 0.000 0.889 100 D CB 0.085 40.880 40.800 -0.009 0.000 0.912 100 D HN 0.327 nan 8.370 nan 0.000 0.524 101 S N -1.170 114.561 115.700 0.052 0.000 2.522 101 S HA -0.096 4.389 4.470 0.027 0.000 0.227 101 S C 0.588 175.289 174.600 0.168 0.000 0.986 101 S CA -0.119 58.127 58.200 0.077 0.000 0.929 101 S CB -0.139 63.091 63.200 0.050 0.000 0.769 101 S HN 0.363 nan 8.310 nan 0.000 0.529 102 Y N 1.683 121.979 120.300 -0.006 0.000 2.354 102 Y HA 0.298 4.864 4.550 0.026 0.000 0.330 102 Y C -0.003 175.874 175.900 -0.037 0.000 1.011 102 Y CA -1.035 57.065 58.100 -0.000 0.000 1.099 102 Y CB 1.373 39.855 38.460 0.037 0.000 1.179 102 Y HN 0.125 nan 8.280 nan 0.000 0.442 103 D N 2.617 122.892 120.400 -0.208 0.000 2.310 103 D HA -0.141 4.515 4.640 0.027 0.000 0.212 103 D C 0.232 176.267 176.300 -0.442 0.000 0.965 103 D CA 1.110 54.946 54.000 -0.272 0.000 0.879 103 D CB 0.136 40.843 40.800 -0.155 0.000 0.921 103 D HN 0.505 nan 8.370 nan 0.000 0.510 104 K N -0.138 119.746 120.400 -0.860 0.000 2.593 104 K HA 0.462 4.798 4.320 0.027 0.000 0.208 104 K C -0.294 176.113 176.600 -0.322 0.000 1.051 104 K CA -0.315 55.626 56.287 -0.577 0.000 1.111 104 K CB 1.421 33.549 32.500 -0.620 0.000 0.849 104 K HN 0.100 nan 8.250 nan 0.000 0.479 105 A N 0.797 123.441 122.820 -0.294 0.000 2.290 105 A HA 0.629 4.965 4.320 0.027 0.000 0.310 105 A C -1.155 176.256 177.584 -0.288 0.000 1.202 105 A CA -0.305 51.761 52.037 0.049 0.000 0.837 105 A CB 0.244 19.445 19.000 0.335 0.000 1.139 105 A HN 0.200 nan 8.150 nan 0.000 0.509 106 Y N -0.204 120.226 120.300 0.217 0.000 2.605 106 Y HA 0.600 5.165 4.550 0.025 0.000 0.343 106 Y C -0.835 175.279 175.900 0.356 0.000 1.036 106 Y CA -0.574 57.644 58.100 0.196 0.000 1.065 106 Y CB 2.066 40.565 38.460 0.064 0.000 1.288 106 Y HN 0.691 nan 8.280 nan 0.000 0.481 107 Y N 0.444 120.929 120.300 0.307 0.000 2.457 107 Y HA 0.726 5.289 4.550 0.022 0.000 0.343 107 Y C -1.844 174.159 175.900 0.172 0.000 0.994 107 Y CA -1.391 56.864 58.100 0.259 0.000 1.031 107 Y CB 1.557 40.126 38.460 0.182 0.000 1.246 107 Y HN 0.359 nan 8.280 nan 0.000 0.449 108 V N 5.846 125.318 119.914 -0.736 0.000 2.407 108 V HA 0.943 5.079 4.120 0.027 0.000 0.291 108 V C 0.002 175.547 176.094 -0.914 0.000 1.018 108 V CA 0.159 62.086 62.300 -0.622 0.000 0.842 108 V CB 0.891 32.497 31.823 -0.362 0.000 0.996 108 V HN 1.082 nan 8.190 nan 0.000 0.426 109 G N 3.152 111.607 108.800 -0.576 0.000 2.328 109 G HA2 0.565 4.541 3.960 0.027 0.000 0.295 109 G HA3 0.565 4.541 3.960 0.027 0.000 0.295 109 G C -1.136 173.814 174.900 0.083 0.000 1.413 109 G CA -0.414 44.574 45.100 -0.186 0.000 0.817 109 G HN 0.520 nan 8.290 nan 0.000 0.546 110 T N 0.864 115.499 114.554 0.135 0.000 2.921 110 T HA 0.449 4.815 4.350 0.027 0.000 0.297 110 T C -0.940 173.886 174.700 0.210 0.000 1.013 110 T CA -0.653 61.540 62.100 0.156 0.000 0.990 110 T CB 2.046 70.954 68.868 0.067 0.000 1.023 110 T HN 0.634 nan 8.240 nan 0.000 0.447 111 D N 1.512 122.012 120.400 0.166 0.000 2.488 111 D HA -0.024 4.632 4.640 0.027 0.000 0.238 111 D C 1.269 177.629 176.300 0.100 0.000 1.138 111 D CA 0.424 54.477 54.000 0.088 0.000 0.873 111 D CB 1.304 42.104 40.800 0.000 0.000 1.183 111 D HN 0.501 nan 8.370 nan 0.000 0.458 112 S N 3.203 118.929 115.700 0.043 0.000 2.400 112 S HA -0.226 4.260 4.470 0.027 0.000 0.232 112 S C 1.802 176.298 174.600 -0.174 0.000 1.025 112 S CA 1.746 59.934 58.200 -0.020 0.000 0.993 112 S CB -0.084 63.122 63.200 0.009 0.000 0.808 112 S HN 0.654 nan 8.310 nan 0.000 0.478 113 K N 0.697 120.972 120.400 -0.208 0.000 2.209 113 K HA -0.103 4.233 4.320 0.027 0.000 0.204 113 K C 1.616 178.005 176.600 -0.353 0.000 1.048 113 K CA 1.652 57.705 56.287 -0.390 0.000 0.940 113 K CB -0.398 31.586 32.500 -0.860 0.000 0.729 113 K HN 0.447 nan 8.250 nan 0.000 0.451 114 E N 1.410 121.455 120.200 -0.258 0.000 2.204 114 E HA -0.163 4.203 4.350 0.027 0.000 0.195 114 E C 2.140 178.510 176.600 -0.383 0.000 0.990 114 E CA 1.520 57.810 56.400 -0.183 0.000 0.821 114 E CB -0.067 29.676 29.700 0.072 0.000 0.750 114 E HN 0.633 nan 8.360 nan 0.000 0.477 115 S N 0.322 115.514 115.700 -0.846 0.000 2.383 115 S HA -0.089 4.397 4.470 0.027 0.000 0.227 115 S C 2.194 176.609 174.600 -0.309 0.000 1.026 115 S CA 0.959 58.640 58.200 -0.865 0.000 0.981 115 S CB -0.597 62.015 63.200 -0.980 0.000 0.818 115 S HN 0.307 nan 8.310 nan 0.000 0.472 116 G N 1.913 110.593 108.800 -0.200 0.000 2.402 116 G HA2 -0.017 3.959 3.960 0.027 0.000 0.216 116 G HA3 -0.017 3.959 3.960 0.027 0.000 0.216 116 G C 1.421 176.303 174.900 -0.030 0.000 1.162 116 G CA 0.861 45.931 45.100 -0.051 0.000 0.777 116 G HN 0.546 nan 8.290 nan 0.000 0.539 117 I N 0.789 121.337 120.570 -0.037 0.000 2.179 117 I HA -0.146 4.040 4.170 0.027 0.000 0.242 117 I C 2.568 178.676 176.117 -0.015 0.000 1.088 117 I CA 0.655 61.951 61.300 -0.007 0.000 1.357 117 I CB -0.147 37.844 38.000 -0.016 0.000 1.051 117 I HN 0.069 nan 8.210 nan 0.000 0.409 118 I N 0.469 121.026 120.570 -0.021 0.000 2.286 118 I HA -0.300 3.886 4.170 0.027 0.000 0.248 118 I C 2.563 178.690 176.117 0.017 0.000 1.115 118 I CA 1.584 62.899 61.300 0.025 0.000 1.392 118 I CB -1.180 36.867 38.000 0.077 0.000 1.065 118 I HN 0.447 nan 8.210 nan 0.000 0.418 119 Q N 0.729 120.520 119.800 -0.016 0.000 2.079 119 Q HA -0.151 4.205 4.340 0.027 0.000 0.200 119 Q C 2.231 178.172 176.000 -0.099 0.000 0.974 119 Q CA 1.820 57.608 55.803 -0.025 0.000 0.840 119 Q CB -0.219 28.503 28.738 -0.026 0.000 0.898 119 Q HN 0.513 nan 8.270 nan 0.000 0.430 120 G N 0.665 109.406 108.800 -0.100 0.000 2.418 120 G HA2 -0.269 3.707 3.960 0.027 0.000 0.217 120 G HA3 -0.269 3.707 3.960 0.027 0.000 0.217 120 G C 0.951 175.789 174.900 -0.104 0.000 1.158 120 G CA 1.076 46.093 45.100 -0.138 0.000 0.771 120 G HN 0.371 nan 8.290 nan 0.000 0.545 121 D N 0.018 120.393 120.400 -0.042 0.000 2.144 121 D HA -0.075 4.581 4.640 0.027 0.000 0.200 121 D C 2.373 178.684 176.300 0.017 0.000 0.978 121 D CA 0.438 54.434 54.000 -0.006 0.000 0.833 121 D CB -0.278 40.535 40.800 0.021 0.000 0.961 121 D HN 0.242 nan 8.370 nan 0.000 0.470 122 L N 0.801 122.045 121.223 0.035 0.000 2.017 122 L HA -0.085 4.271 4.340 0.027 0.000 0.208 122 L C 2.126 179.069 176.870 0.122 0.000 1.073 122 L CA 1.314 56.241 54.840 0.145 0.000 0.745 122 L CB -0.461 41.714 42.059 0.192 0.000 0.894 122 L HN -0.028 nan 8.230 nan 0.000 0.432 123 I N -0.471 119.956 120.570 -0.238 0.000 2.226 123 I HA -0.303 3.883 4.170 0.027 0.000 0.245 123 I C 2.588 178.710 176.117 0.007 0.000 1.100 123 I CA 1.211 62.240 61.300 -0.452 0.000 1.374 123 I CB -0.688 36.884 38.000 -0.714 0.000 1.057 123 I HN 0.351 nan 8.210 nan 0.000 0.413 124 A N 0.760 123.573 122.820 -0.012 0.000 1.902 124 A HA -0.276 4.059 4.320 0.027 0.000 0.217 124 A C 2.408 180.068 177.584 0.127 0.000 1.181 124 A CA 2.016 54.097 52.037 0.074 0.000 0.623 124 A CB -0.579 18.429 19.000 0.014 0.000 0.818 124 A HN 0.394 nan 8.150 nan 0.000 0.443 125 K N -1.173 119.266 120.400 0.065 0.000 2.032 125 K HA -0.235 4.101 4.320 0.027 0.000 0.209 125 K C 1.948 178.472 176.600 -0.126 0.000 1.048 125 K CA 1.775 58.033 56.287 -0.048 0.000 0.927 125 K CB -0.352 32.083 32.500 -0.108 0.000 0.712 125 K HN 0.680 nan 8.250 nan 0.000 0.441 126 H N -1.122 118.044 119.070 0.162 0.000 2.403 126 H HA -0.135 4.436 4.556 0.026 0.000 0.298 126 H C 1.864 177.115 175.328 -0.129 0.000 1.059 126 H CA 1.169 57.264 56.048 0.078 0.000 1.363 126 H CB -0.279 29.747 29.762 0.441 0.000 1.410 126 H HN 0.495 nan 8.280 nan 0.000 0.528 127 W N 2.155 123.509 121.300 0.090 0.000 2.335 127 W HA -0.210 4.467 4.660 0.028 0.000 0.311 127 W C 2.256 178.725 176.519 -0.084 0.000 1.213 127 W CA 1.879 59.269 57.345 0.074 0.000 1.274 127 W CB -0.188 29.371 29.460 0.166 0.000 1.148 127 W HN 0.125 nan 8.180 nan 0.000 0.498 128 A N 0.684 123.533 122.820 0.048 0.000 1.969 128 A HA 0.006 4.342 4.320 0.027 0.000 0.218 128 A C 2.054 179.517 177.584 -0.203 0.000 1.169 128 A CA 2.090 54.078 52.037 -0.083 0.000 0.635 128 A CB -1.153 17.855 19.000 0.014 0.000 0.810 128 A HN 0.311 nan 8.150 nan 0.000 0.445 129 A N -0.883 121.798 122.820 -0.232 0.000 2.169 129 A HA 0.093 4.429 4.320 0.027 0.000 0.212 129 A C 0.723 178.087 177.584 -0.366 0.000 1.153 129 A CA 0.330 52.213 52.037 -0.256 0.000 0.756 129 A CB -0.092 18.773 19.000 -0.225 0.000 0.813 129 A HN 0.462 nan 8.150 nan 0.000 0.471 130 N N 0.100 118.459 118.700 -0.569 0.000 2.790 130 N HA 0.129 4.885 4.740 0.027 0.000 0.256 130 N C -0.123 174.978 175.510 -0.682 0.000 1.409 130 N CA -0.165 52.425 53.050 -0.768 0.000 0.799 130 N CB 1.311 38.831 38.487 -1.611 0.000 1.170 130 N HN 0.127 nan 8.380 nan 0.000 0.507 131 Q N 0.573 120.100 119.800 -0.456 0.000 2.364 131 Q HA 0.061 4.417 4.340 0.027 0.000 0.207 131 Q C 1.824 177.650 176.000 -0.289 0.000 0.970 131 Q CA 0.961 56.508 55.803 -0.427 0.000 0.888 131 Q CB -0.262 28.303 28.738 -0.288 0.000 0.951 131 Q HN 0.688 nan 8.270 nan 0.000 0.469 132 G N -1.310 107.382 108.800 -0.181 0.000 2.509 132 G HA2 -0.202 3.774 3.960 0.027 0.000 0.218 132 G HA3 -0.202 3.774 3.960 0.027 0.000 0.218 132 G C 0.553 175.545 174.900 0.152 0.000 1.124 132 G CA 0.282 45.375 45.100 -0.011 0.000 0.776 132 G HN 0.341 nan 8.290 nan 0.000 0.547 133 W N 0.748 121.958 121.300 -0.151 0.000 2.465 133 W HA 0.135 4.810 4.660 0.024 0.000 0.268 133 W C 0.575 177.080 176.519 -0.023 0.000 1.242 133 W CA -0.249 57.068 57.345 -0.047 0.000 1.248 133 W CB -0.332 29.142 29.460 0.023 0.000 1.118 133 W HN 0.135 nan 8.180 nan 0.000 0.587 134 D N 0.683 121.060 120.400 -0.038 0.000 2.551 134 D HA 0.057 4.713 4.640 0.027 0.000 0.223 134 D C 1.512 177.892 176.300 0.133 0.000 1.144 134 D CA 0.198 54.252 54.000 0.089 0.000 1.025 134 D CB -0.215 40.523 40.800 -0.104 0.000 1.085 134 D HN 0.013 nan 8.370 nan 0.000 0.506 135 L N 1.846 123.175 121.223 0.177 0.000 2.079 135 L HA -0.200 4.156 4.340 0.027 0.000 0.210 135 L C 1.940 178.865 176.870 0.092 0.000 1.081 135 L CA 1.025 55.935 54.840 0.117 0.000 0.752 135 L CB -0.461 41.664 42.059 0.109 0.000 0.896 135 L HN 0.349 nan 8.230 nan 0.000 0.433 136 N N -0.154 118.611 118.700 0.108 0.000 2.270 136 N HA -0.075 4.681 4.740 0.027 0.000 0.198 136 N C 0.229 175.786 175.510 0.078 0.000 1.117 136 N CA 0.008 53.106 53.050 0.080 0.000 0.845 136 N CB -0.060 38.470 38.487 0.071 0.000 0.980 136 N HN 0.175 nan 8.380 nan 0.000 0.486 137 K N 0.120 120.574 120.400 0.089 0.000 3.016 137 K HA -0.178 4.158 4.320 0.027 0.000 0.262 137 K C -0.431 176.219 176.600 0.084 0.000 1.043 137 K CA 1.148 57.477 56.287 0.070 0.000 0.761 137 K CB -1.272 31.251 32.500 0.040 0.000 1.230 137 K HN 0.564 nan 8.250 nan 0.000 0.485 138 D N -0.709 119.762 120.400 0.119 0.000 2.349 138 D HA 0.093 4.749 4.640 0.027 0.000 0.214 138 D C 1.200 177.583 176.300 0.139 0.000 1.063 138 D CA 0.705 54.770 54.000 0.107 0.000 0.847 138 D CB 0.163 41.016 40.800 0.088 0.000 0.933 138 D HN 0.371 nan 8.370 nan 0.000 0.513 139 G N 0.088 109.011 108.800 0.206 0.000 2.184 139 G HA2 -0.305 3.671 3.960 0.027 0.000 0.264 139 G HA3 -0.305 3.671 3.960 0.027 0.000 0.264 139 G C 0.035 175.136 174.900 0.335 0.000 0.975 139 G CA 0.427 45.689 45.100 0.270 0.000 0.642 139 G HN 0.507 nan 8.290 nan 0.000 0.536 140 Q N -0.618 119.347 119.800 0.275 0.000 2.306 140 Q HA 0.672 5.028 4.340 0.027 0.000 0.265 140 Q C 0.058 176.085 176.000 0.046 0.000 1.022 140 Q CA -0.948 54.924 55.803 0.115 0.000 0.853 140 Q CB 1.955 30.730 28.738 0.062 0.000 1.327 140 Q HN 0.366 nan 8.270 nan 0.000 0.449 141 I N 2.591 122.984 120.570 -0.294 0.000 2.322 141 I HA 0.075 4.261 4.170 0.027 0.000 0.292 141 I C -0.306 175.795 176.117 -0.027 0.000 1.060 141 I CA -0.438 60.615 61.300 -0.411 0.000 1.309 141 I CB 0.749 38.318 38.000 -0.718 0.000 1.415 141 I HN 0.384 nan 8.210 nan 0.000 0.492 142 Q N 6.819 126.647 119.800 0.047 0.000 2.307 142 Q HA 0.397 4.753 4.340 0.027 0.000 0.259 142 Q C -0.760 175.268 176.000 0.047 0.000 0.998 142 Q CA 0.068 55.881 55.803 0.016 0.000 0.923 142 Q CB 0.693 29.430 28.738 -0.002 0.000 1.196 142 Q HN 0.508 nan 8.270 nan 0.000 0.416 143 F N 0.588 120.457 119.950 -0.134 0.000 2.611 143 F HA 0.878 5.423 4.527 0.030 0.000 0.324 143 F C -0.754 174.932 175.800 -0.191 0.000 1.061 143 F CA -1.623 56.296 58.000 -0.135 0.000 0.954 143 F CB 0.870 39.788 39.000 -0.136 0.000 1.301 143 F HN 0.211 nan 8.300 nan 0.000 0.482 144 V N 0.944 120.813 119.914 -0.074 0.000 2.864 144 V HA 0.788 4.924 4.120 0.027 0.000 0.314 144 V C -1.536 174.647 176.094 0.148 0.000 1.073 144 V CA -1.032 61.101 62.300 -0.277 0.000 0.956 144 V CB 1.610 33.126 31.823 -0.512 0.000 1.023 144 V HN 1.115 nan 8.190 nan 0.000 0.435 145 L N 3.639 124.920 121.223 0.097 0.000 2.381 145 L HA 0.652 5.008 4.340 0.027 0.000 0.274 145 L C -1.260 175.778 176.870 0.279 0.000 0.988 145 L CA -0.615 54.376 54.840 0.251 0.000 0.824 145 L CB 1.721 43.962 42.059 0.304 0.000 1.263 145 L HN 0.764 nan 8.230 nan 0.000 0.410 146 L N 5.513 126.885 121.223 0.248 0.000 2.262 146 L HA 0.455 4.811 4.340 0.027 0.000 0.288 146 L C -0.124 176.771 176.870 0.041 0.000 1.035 146 L CA -0.223 54.725 54.840 0.180 0.000 0.820 146 L CB 1.223 43.360 42.059 0.131 0.000 1.204 146 L HN 0.538 nan 8.230 nan 0.000 0.424 147 K N 1.893 122.279 120.400 -0.023 0.000 2.118 147 K HA 0.528 4.864 4.320 0.027 0.000 0.267 147 K C 0.548 176.909 176.600 -0.397 0.000 0.991 147 K CA -0.419 55.775 56.287 -0.154 0.000 0.916 147 K CB 1.377 33.814 32.500 -0.105 0.000 1.041 147 K HN 0.611 nan 8.250 nan 0.000 0.455 148 G N 1.531 109.865 108.800 -0.777 0.000 2.525 148 G HA2 -0.046 3.930 3.960 0.027 0.000 0.276 148 G HA3 -0.046 3.930 3.960 0.027 0.000 0.276 148 G C -0.739 173.480 174.900 -1.135 0.000 1.388 148 G CA -0.377 43.662 45.100 -1.768 0.000 1.050 148 G HN 0.789 nan 8.290 nan 0.000 0.520 149 E N 0.553 120.010 120.200 -1.239 0.000 2.480 149 E HA 0.092 4.457 4.350 0.027 0.000 0.258 149 E C -2.065 174.458 176.600 -0.127 0.000 0.984 149 E CA -1.178 55.019 56.400 -0.339 0.000 0.930 149 E CB 0.383 30.116 29.700 0.056 0.000 0.936 149 E HN -0.011 nan 8.360 nan 0.000 0.466 150 P HA -0.002 nan 4.420 nan 0.000 0.264 150 P C 0.425 177.752 177.300 0.044 0.000 1.183 150 P CA 1.146 64.232 63.100 -0.023 0.000 0.763 150 P CB 0.689 32.377 31.700 -0.020 0.000 0.807 151 G N 1.337 110.169 108.800 0.054 0.000 2.267 151 G HA2 -0.280 3.696 3.960 0.027 0.000 0.257 151 G HA3 -0.280 3.696 3.960 0.027 0.000 0.257 151 G C 0.421 175.387 174.900 0.110 0.000 0.998 151 G CA -0.021 45.120 45.100 0.068 0.000 0.620 151 G HN 0.778 nan 8.290 nan 0.000 0.529 152 H N 2.656 121.787 119.070 0.103 0.000 3.004 152 H HA 0.210 4.781 4.556 0.026 0.000 0.316 152 H C -0.928 174.500 175.328 0.168 0.000 1.014 152 H CA -0.453 55.708 56.048 0.188 0.000 1.454 152 H CB 1.318 31.311 29.762 0.386 0.000 1.472 152 H HN 0.111 nan 8.280 nan 0.000 0.571 153 P HA -0.145 nan 4.420 nan 0.000 0.217 153 P C 0.873 178.308 177.300 0.226 0.000 1.148 153 P CA 1.203 64.331 63.100 0.047 0.000 0.828 153 P CB 0.434 32.089 31.700 -0.076 0.000 0.783 154 D N -0.982 119.727 120.400 0.516 0.000 2.194 154 D HA -0.032 4.624 4.640 0.027 0.000 0.204 154 D C 1.987 178.550 176.300 0.439 0.000 0.964 154 D CA 1.188 55.451 54.000 0.439 0.000 0.846 154 D CB -0.571 40.470 40.800 0.403 0.000 0.962 154 D HN 0.073 nan 8.370 nan 0.000 0.490 155 A N 1.495 124.620 122.820 0.509 0.000 1.873 155 A HA -0.168 4.168 4.320 0.027 0.000 0.215 155 A C 2.066 179.709 177.584 0.098 0.000 1.186 155 A CA 1.181 53.299 52.037 0.135 0.000 0.616 155 A CB -0.231 18.686 19.000 -0.139 0.000 0.823 155 A HN 0.005 nan 8.150 nan 0.000 0.442 156 E N 0.088 120.367 120.200 0.132 0.000 2.047 156 E HA -0.114 4.252 4.350 0.027 0.000 0.191 156 E C 2.363 179.035 176.600 0.119 0.000 0.987 156 E CA 1.280 57.735 56.400 0.092 0.000 0.799 156 E CB -0.712 29.040 29.700 0.085 0.000 0.752 156 E HN 0.558 nan 8.360 nan 0.000 0.449 157 A N 1.593 124.506 122.820 0.156 0.000 1.877 157 A HA -0.170 4.165 4.320 0.027 0.000 0.216 157 A C 2.219 179.924 177.584 0.200 0.000 1.186 157 A CA 1.458 53.617 52.037 0.204 0.000 0.620 157 A CB -0.440 18.619 19.000 0.098 0.000 0.822 157 A HN 0.099 nan 8.150 nan 0.000 0.443 158 R N -1.022 119.551 120.500 0.122 0.000 2.092 158 R HA -0.062 4.294 4.340 0.027 0.000 0.231 158 R C 2.248 178.579 176.300 0.052 0.000 1.119 158 R CA 1.706 57.852 56.100 0.077 0.000 0.970 158 R CB -0.588 29.764 30.300 0.085 0.000 0.864 158 R HN 0.536 nan 8.270 nan 0.000 0.440 159 T N 0.069 114.649 114.554 0.043 0.000 2.737 159 T HA -0.106 4.260 4.350 0.027 0.000 0.265 159 T C 1.849 176.529 174.700 -0.034 0.000 1.038 159 T CA 1.778 63.880 62.100 0.003 0.000 1.144 159 T CB -0.254 68.616 68.868 0.003 0.000 0.866 159 T HN 0.272 nan 8.240 nan 0.000 0.434 160 T N 0.873 115.407 114.554 -0.034 0.000 2.674 160 T HA -0.072 4.294 4.350 0.027 0.000 0.265 160 T C 1.626 176.147 174.700 -0.299 0.000 1.039 160 T CA 1.274 63.266 62.100 -0.180 0.000 1.150 160 T CB -0.455 68.276 68.868 -0.227 0.000 0.864 160 T HN 0.424 nan 8.240 nan 0.000 0.427 161 Y N 0.144 120.408 120.300 -0.060 0.000 2.475 161 Y HA 0.177 4.734 4.550 0.011 0.000 0.289 161 Y C 2.327 178.165 175.900 -0.103 0.000 1.121 161 Y CA -0.194 57.863 58.100 -0.072 0.000 1.257 161 Y CB -0.312 38.110 38.460 -0.064 0.000 1.026 161 Y HN 0.011 nan 8.280 nan 0.000 0.555 162 V N 0.000 119.903 119.914 -0.019 0.000 2.407 162 V HA -0.229 3.907 4.120 0.027 0.000 0.248 162 V C 1.881 177.857 176.094 -0.197 0.000 1.055 162 V CA 1.669 63.903 62.300 -0.110 0.000 1.049 162 V CB -0.330 31.406 31.823 -0.144 0.000 0.662 162 V HN 0.300 nan 8.190 nan 0.000 0.455 163 I N -0.136 120.297 120.570 -0.229 0.000 2.333 163 I HA -0.114 4.072 4.170 0.027 0.000 0.246 163 I C 2.455 178.457 176.117 -0.192 0.000 1.106 163 I CA 1.423 62.561 61.300 -0.271 0.000 1.411 163 I CB -1.446 36.410 38.000 -0.241 0.000 1.082 163 I HN 0.334 nan 8.210 nan 0.000 0.420 164 K N 0.592 120.882 120.400 -0.184 0.000 2.063 164 K HA -0.255 4.081 4.320 0.027 0.000 0.208 164 K C 2.064 178.615 176.600 -0.081 0.000 1.048 164 K CA 1.776 57.971 56.287 -0.152 0.000 0.928 164 K CB -0.099 32.255 32.500 -0.243 0.000 0.713 164 K HN 0.150 nan 8.250 nan 0.000 0.442 165 E N 1.266 121.436 120.200 -0.050 0.000 2.072 165 E HA -0.114 4.252 4.350 0.027 0.000 0.191 165 E C 1.853 178.410 176.600 -0.071 0.000 0.985 165 E CA 0.965 57.348 56.400 -0.027 0.000 0.801 165 E CB -0.185 29.513 29.700 -0.003 0.000 0.750 165 E HN 0.169 nan 8.360 nan 0.000 0.452 166 L N 0.643 121.789 121.223 -0.129 0.000 1.990 166 L HA -0.268 4.087 4.340 0.027 0.000 0.213 166 L C 2.179 178.976 176.870 -0.123 0.000 1.072 166 L CA 1.611 56.354 54.840 -0.160 0.000 0.755 166 L CB -0.660 41.242 42.059 -0.263 0.000 0.889 166 L HN 0.214 nan 8.230 nan 0.000 0.432 167 N N -0.194 118.436 118.700 -0.118 0.000 2.120 167 N HA -0.184 4.572 4.740 0.027 0.000 0.188 167 N C 1.469 176.949 175.510 -0.051 0.000 1.024 167 N CA 1.420 54.421 53.050 -0.083 0.000 0.852 167 N CB -0.505 37.934 38.487 -0.080 0.000 1.003 167 N HN 0.306 nan 8.380 nan 0.000 0.424 168 D N 0.760 121.134 120.400 -0.044 0.000 2.178 168 D HA -0.067 4.589 4.640 0.027 0.000 0.201 168 D C 1.099 177.392 176.300 -0.013 0.000 0.980 168 D CA 0.907 54.895 54.000 -0.021 0.000 0.842 168 D CB -0.077 40.719 40.800 -0.007 0.000 0.948 168 D HN 0.319 nan 8.370 nan 0.000 0.472 169 K N -0.322 120.066 120.400 -0.020 0.000 2.505 169 K HA 0.174 4.510 4.320 0.027 0.000 0.192 169 K C 0.964 177.564 176.600 -0.001 0.000 1.025 169 K CA 0.416 56.698 56.287 -0.008 0.000 1.086 169 K CB 0.482 32.975 32.500 -0.011 0.000 0.840 169 K HN 0.140 nan 8.250 nan 0.000 0.514 170 G N 1.759 110.553 108.800 -0.009 0.000 2.141 170 G HA2 -0.251 3.725 3.960 0.027 0.000 0.242 170 G HA3 -0.251 3.725 3.960 0.027 0.000 0.242 170 G C 0.081 174.984 174.900 0.005 0.000 0.982 170 G CA -0.291 44.811 45.100 0.003 0.000 0.662 170 G HN 0.288 nan 8.290 nan 0.000 0.527 171 I N 1.512 122.064 120.570 -0.031 0.000 2.306 171 I HA 0.264 4.450 4.170 0.027 0.000 0.288 171 I C 0.731 176.786 176.117 -0.103 0.000 1.036 171 I CA -0.621 60.638 61.300 -0.069 0.000 1.221 171 I CB 0.967 38.861 38.000 -0.176 0.000 1.385 171 I HN -0.035 nan 8.210 nan 0.000 0.472 172 K N 4.533 124.899 120.400 -0.056 0.000 2.355 172 K HA 0.308 4.644 4.320 0.027 0.000 0.270 172 K C 0.222 176.773 176.600 -0.083 0.000 1.003 172 K CA -0.073 56.184 56.287 -0.050 0.000 0.957 172 K CB 0.835 33.330 32.500 -0.009 0.000 0.939 172 K HN 0.649 nan 8.250 nan 0.000 0.482 173 T N -1.239 113.289 114.554 -0.043 0.000 2.907 173 T HA 0.353 4.718 4.350 0.027 0.000 0.292 173 T C -0.905 173.854 174.700 0.098 0.000 1.043 173 T CA -1.008 61.107 62.100 0.026 0.000 1.003 173 T CB 1.878 70.755 68.868 0.015 0.000 1.084 173 T HN 0.596 nan 8.240 nan 0.000 0.483 174 E N 1.322 121.589 120.200 0.112 0.000 2.220 174 E HA 0.206 4.572 4.350 0.027 0.000 0.256 174 E C -0.778 175.612 176.600 -0.351 0.000 0.881 174 E CA -0.539 55.830 56.400 -0.053 0.000 0.766 174 E CB 1.480 31.136 29.700 -0.074 0.000 1.187 174 E HN 0.715 nan 8.360 nan 0.000 0.419 175 Q N 6.246 125.742 119.800 -0.507 0.000 2.402 175 Q HA 0.126 4.482 4.340 0.027 0.000 0.238 175 Q C 0.265 175.835 176.000 -0.716 0.000 1.126 175 Q CA -0.122 55.022 55.803 -1.099 0.000 0.904 175 Q CB 0.551 28.942 28.738 -0.578 0.000 1.357 175 Q HN 0.811 nan 8.270 nan 0.000 0.491 176 L N 1.936 122.707 121.223 -0.753 0.000 2.109 176 L HA -0.036 4.320 4.340 0.027 0.000 0.207 176 L C 0.632 177.149 176.870 -0.588 0.000 1.086 176 L CA 0.859 55.383 54.840 -0.526 0.000 0.760 176 L CB 0.018 41.811 42.059 -0.443 0.000 0.910 176 L HN 0.605 nan 8.230 nan 0.000 0.437 177 Q N -0.427 118.905 119.800 -0.780 0.000 2.435 177 Q HA 0.571 4.927 4.340 0.027 0.000 0.282 177 Q C -1.342 174.247 176.000 -0.685 0.000 1.020 177 Q CA -0.345 54.941 55.803 -0.861 0.000 0.820 177 Q CB 3.386 31.046 28.738 -1.797 0.000 1.436 177 Q HN 0.031 nan 8.270 nan 0.000 0.395 178 L N 1.361 122.384 121.223 -0.333 0.000 2.639 178 L HA 0.544 4.900 4.340 0.027 0.000 0.264 178 L C -2.030 174.904 176.870 0.107 0.000 0.948 178 L CA -0.212 54.586 54.840 -0.070 0.000 0.912 178 L CB 1.622 43.648 42.059 -0.055 0.000 1.294 178 L HN 0.575 nan 8.230 nan 0.000 0.412 179 D N 1.475 122.039 120.400 0.274 0.000 2.599 179 D HA 0.305 4.961 4.640 0.027 0.000 0.252 179 D C -1.247 175.116 176.300 0.105 0.000 1.232 179 D CA -0.071 54.052 54.000 0.205 0.000 0.819 179 D CB 2.936 43.919 40.800 0.305 0.000 1.401 179 D HN 0.391 nan 8.370 nan 0.000 0.429 180 T N -0.091 114.467 114.554 0.006 0.000 2.897 180 T HA 0.595 4.961 4.350 0.027 0.000 0.294 180 T C 0.263 174.906 174.700 -0.096 0.000 1.004 180 T CA 0.105 62.155 62.100 -0.083 0.000 1.106 180 T CB 0.710 69.504 68.868 -0.122 0.000 0.949 180 T HN 0.343 nan 8.240 nan 0.000 0.520 181 A N 5.099 127.838 122.820 -0.134 0.000 2.606 181 A HA 0.407 4.743 4.320 0.027 0.000 0.290 181 A C 1.014 178.531 177.584 -0.112 0.000 1.174 181 A CA -0.287 51.680 52.037 -0.117 0.000 0.958 181 A CB -0.139 18.796 19.000 -0.108 0.000 1.194 181 A HN 0.867 nan 8.150 nan 0.000 0.526 182 M N -2.276 117.204 119.600 -0.200 0.000 2.576 182 M HA -0.255 4.241 4.480 0.027 0.000 0.200 182 M C -0.042 176.241 176.300 -0.029 0.000 0.487 182 M CA 1.076 56.263 55.300 -0.188 0.000 0.553 182 M CB -2.714 29.858 32.600 -0.046 0.000 2.042 182 M HN 0.934 nan 8.290 nan 0.000 0.758 183 W N -1.818 119.468 121.300 -0.023 0.000 2.589 183 W HA -0.255 4.418 4.660 0.023 0.000 0.272 183 W C 0.271 176.778 176.519 -0.019 0.000 1.060 183 W CA 0.967 58.295 57.345 -0.029 0.000 0.533 183 W CB -1.588 27.842 29.460 -0.051 0.000 2.084 183 W HN 0.556 nan 8.180 nan 0.000 1.371 184 D N -0.676 119.813 120.400 0.150 0.000 2.256 184 D HA 0.421 5.077 4.640 0.027 0.000 0.246 184 D C 1.099 177.427 176.300 0.047 0.000 1.042 184 D CA 0.297 54.353 54.000 0.093 0.000 0.841 184 D CB 1.509 42.345 40.800 0.060 0.000 1.223 184 D HN -0.111 nan 8.370 nan 0.000 0.470 185 T N 2.116 116.695 114.554 0.041 0.000 2.674 185 T HA -0.127 4.239 4.350 0.027 0.000 0.265 185 T C 1.854 176.552 174.700 -0.004 0.000 1.039 185 T CA 1.450 63.562 62.100 0.020 0.000 1.150 185 T CB -0.315 68.566 68.868 0.020 0.000 0.864 185 T HN 0.544 nan 8.240 nan 0.000 0.427 186 A N 1.446 124.264 122.820 -0.004 0.000 1.902 186 A HA -0.166 4.170 4.320 0.027 0.000 0.217 186 A C 2.324 179.884 177.584 -0.040 0.000 1.181 186 A CA 1.508 53.534 52.037 -0.019 0.000 0.623 186 A CB -0.713 18.279 19.000 -0.012 0.000 0.818 186 A HN 0.546 nan 8.150 nan 0.000 0.443 187 Q N -0.719 119.057 119.800 -0.039 0.000 2.135 187 Q HA -0.164 4.192 4.340 0.027 0.000 0.204 187 Q C 2.416 178.348 176.000 -0.114 0.000 0.981 187 Q CA 1.451 57.212 55.803 -0.070 0.000 0.856 187 Q CB -0.380 28.323 28.738 -0.057 0.000 0.902 187 Q HN 0.703 nan 8.270 nan 0.000 0.425 188 A N 1.422 124.187 122.820 -0.092 0.000 1.930 188 A HA -0.195 4.141 4.320 0.027 0.000 0.217 188 A C 2.018 179.516 177.584 -0.144 0.000 1.175 188 A CA 1.424 53.388 52.037 -0.123 0.000 0.627 188 A CB -0.390 18.578 19.000 -0.054 0.000 0.815 188 A HN 0.198 nan 8.150 nan 0.000 0.443 189 K N -0.444 119.902 120.400 -0.091 0.000 2.057 189 K HA -0.216 4.120 4.320 0.027 0.000 0.207 189 K C 1.280 177.812 176.600 -0.112 0.000 1.049 189 K CA 1.792 58.033 56.287 -0.075 0.000 0.931 189 K CB -0.229 32.248 32.500 -0.039 0.000 0.714 189 K HN 0.358 nan 8.250 nan 0.000 0.440 190 D N 0.605 120.929 120.400 -0.127 0.000 2.117 190 D HA -0.146 4.510 4.640 0.027 0.000 0.198 190 D C 1.849 177.995 176.300 -0.256 0.000 0.982 190 D CA 1.100 55.014 54.000 -0.143 0.000 0.828 190 D CB -0.045 40.685 40.800 -0.116 0.000 0.967 190 D HN 0.095 nan 8.370 nan 0.000 0.464 191 K N 0.412 120.586 120.400 -0.377 0.000 2.026 191 K HA -0.098 4.238 4.320 0.027 0.000 0.208 191 K C 1.947 177.949 176.600 -0.997 0.000 1.048 191 K CA 0.914 56.767 56.287 -0.724 0.000 0.929 191 K CB -0.393 31.639 32.500 -0.780 0.000 0.713 191 K HN -0.022 nan 8.250 nan 0.000 0.439 192 M N 0.937 120.167 119.600 -0.616 0.000 2.132 192 M HA -0.111 4.385 4.480 0.027 0.000 0.263 192 M C 1.172 177.357 176.300 -0.192 0.000 1.065 192 M CA 1.726 56.839 55.300 -0.312 0.000 1.122 192 M CB -0.426 32.114 32.600 -0.101 0.000 1.365 192 M HN 0.140 nan 8.290 nan 0.000 0.411 193 D N 0.091 120.393 120.400 -0.164 0.000 2.104 193 D HA -0.140 4.516 4.640 0.027 0.000 0.194 193 D C 1.962 178.202 176.300 -0.100 0.000 0.994 193 D CA 1.855 55.819 54.000 -0.061 0.000 0.830 193 D CB -0.369 40.446 40.800 0.024 0.000 0.959 193 D HN 0.480 nan 8.370 nan 0.000 0.452 194 A N 0.708 123.432 122.820 -0.160 0.000 1.883 194 A HA -0.192 4.144 4.320 0.027 0.000 0.217 194 A C 2.094 179.691 177.584 0.022 0.000 1.186 194 A CA 1.291 53.266 52.037 -0.105 0.000 0.624 194 A CB -1.090 17.796 19.000 -0.190 0.000 0.822 194 A HN 0.277 nan 8.150 nan 0.000 0.444 195 W N -0.164 121.082 121.300 -0.090 0.000 2.363 195 W HA -0.004 4.671 4.660 0.026 0.000 0.296 195 W C 1.865 178.296 176.519 -0.147 0.000 1.212 195 W CA 0.587 57.870 57.345 -0.103 0.000 1.260 195 W CB -1.202 28.200 29.460 -0.096 0.000 1.131 195 W HN 0.257 nan 8.180 nan 0.000 0.530 196 L N 0.169 121.377 121.223 -0.025 0.000 2.552 196 L HA -0.061 4.295 4.340 0.027 0.000 0.227 196 L C 1.702 178.426 176.870 -0.244 0.000 1.146 196 L CA 0.730 55.408 54.840 -0.270 0.000 0.858 196 L CB -0.474 41.152 42.059 -0.720 0.000 0.969 196 L HN -0.194 nan 8.230 nan 0.000 0.451 197 S N -0.925 114.723 115.700 -0.086 0.000 2.540 197 S HA 0.231 4.717 4.470 0.027 0.000 0.218 197 S C 0.844 175.466 174.600 0.036 0.000 0.977 197 S CA 0.116 58.333 58.200 0.028 0.000 0.918 197 S CB 0.619 63.863 63.200 0.074 0.000 0.806 197 S HN 0.454 nan 8.310 nan 0.000 0.496 198 G N 1.829 110.651 108.800 0.037 0.000 2.938 198 G HA2 0.469 4.445 3.960 0.027 0.000 0.258 198 G HA3 0.469 4.445 3.960 0.027 0.000 0.258 198 G C -2.187 172.723 174.900 0.016 0.000 1.356 198 G CA -1.287 43.836 45.100 0.039 0.000 1.052 198 G HN -0.032 nan 8.290 nan 0.000 0.550 199 P HA -0.033 nan 4.420 nan 0.000 0.222 199 P C 1.090 178.373 177.300 -0.028 0.000 1.147 199 P CA 0.771 63.863 63.100 -0.012 0.000 0.790 199 P CB 0.281 31.969 31.700 -0.020 0.000 0.780 200 N N -1.024 117.651 118.700 -0.043 0.000 2.336 200 N HA 0.112 4.868 4.740 0.027 0.000 0.189 200 N C 1.467 176.948 175.510 -0.049 0.000 1.113 200 N CA 0.440 53.447 53.050 -0.071 0.000 0.858 200 N CB -0.171 38.229 38.487 -0.145 0.000 0.970 200 N HN 0.030 nan 8.380 nan 0.000 0.471 201 A N 1.563 124.368 122.820 -0.024 0.000 1.917 201 A HA -0.175 4.160 4.320 0.027 0.000 0.219 201 A C 1.822 179.398 177.584 -0.014 0.000 1.182 201 A CA 1.535 53.559 52.037 -0.022 0.000 0.633 201 A CB -0.234 18.755 19.000 -0.018 0.000 0.819 201 A HN 0.211 nan 8.150 nan 0.000 0.448 202 N N -0.968 117.729 118.700 -0.006 0.000 2.353 202 N HA 0.060 4.816 4.740 0.027 0.000 0.185 202 N C 1.163 176.676 175.510 0.005 0.000 1.098 202 N CA 0.633 53.686 53.050 0.006 0.000 0.872 202 N CB 0.149 38.643 38.487 0.012 0.000 0.970 202 N HN 0.589 nan 8.380 nan 0.000 0.467 203 K N 0.122 120.515 120.400 -0.011 0.000 2.323 203 K HA 0.242 4.578 4.320 0.027 0.000 0.197 203 K C 0.317 176.909 176.600 -0.013 0.000 1.043 203 K CA 0.061 56.340 56.287 -0.013 0.000 0.997 203 K CB 0.683 33.159 32.500 -0.040 0.000 0.807 203 K HN 0.072 nan 8.250 nan 0.000 0.497 204 I N 2.285 122.839 120.570 -0.027 0.000 2.668 204 I HA -0.105 4.081 4.170 0.027 0.000 0.285 204 I C 1.001 177.132 176.117 0.024 0.000 1.168 204 I CA 0.616 61.902 61.300 -0.024 0.000 1.424 204 I CB 0.643 38.625 38.000 -0.029 0.000 1.377 204 I HN 0.182 nan 8.210 nan 0.000 0.560 205 E N 4.310 124.548 120.200 0.064 0.000 2.330 205 E HA 0.198 4.564 4.350 0.027 0.000 0.200 205 E C -0.518 176.132 176.600 0.083 0.000 0.922 205 E CA 0.340 56.815 56.400 0.124 0.000 0.935 205 E CB 0.937 30.804 29.700 0.278 0.000 0.917 205 E HN 0.394 nan 8.360 nan 0.000 0.491 206 V N 1.530 121.500 119.914 0.093 0.000 2.851 206 V HA 0.241 4.377 4.120 0.027 0.000 0.307 206 V C -0.749 175.424 176.094 0.132 0.000 1.129 206 V CA -0.930 61.428 62.300 0.097 0.000 0.932 206 V CB 2.389 34.301 31.823 0.149 0.000 1.024 206 V HN -0.155 nan 8.190 nan 0.000 0.426 207 V N 5.533 125.524 119.914 0.130 0.000 2.394 207 V HA 0.543 4.679 4.120 0.027 0.000 0.282 207 V C -0.251 175.971 176.094 0.213 0.000 1.031 207 V CA -0.338 62.060 62.300 0.163 0.000 0.881 207 V CB 1.571 33.468 31.823 0.123 0.000 0.982 207 V HN 0.664 nan 8.190 nan 0.000 0.451 208 I N 4.236 124.925 120.570 0.198 0.000 2.406 208 I HA 0.753 4.939 4.170 0.027 0.000 0.290 208 I C 0.200 176.406 176.117 0.148 0.000 0.999 208 I CA -0.435 60.955 61.300 0.150 0.000 1.124 208 I CB 1.791 39.797 38.000 0.009 0.000 1.289 208 I HN 0.675 nan 8.210 nan 0.000 0.441 209 A N 4.500 127.405 122.820 0.141 0.000 2.350 209 A HA 0.463 4.799 4.320 0.027 0.000 0.324 209 A C 0.250 177.904 177.584 0.116 0.000 1.118 209 A CA -0.702 51.408 52.037 0.122 0.000 0.783 209 A CB 0.806 19.876 19.000 0.117 0.000 1.236 209 A HN 0.846 nan 8.150 nan 0.000 0.457 210 N N 0.450 119.213 118.700 0.105 0.000 2.453 210 N HA -0.100 4.656 4.740 0.027 0.000 0.183 210 N C 0.089 175.774 175.510 0.292 0.000 1.041 210 N CA 0.895 54.041 53.050 0.160 0.000 0.900 210 N CB 0.055 38.594 38.487 0.086 0.000 0.961 210 N HN 0.804 nan 8.380 nan 0.000 0.443 211 N N -1.027 117.829 118.700 0.262 0.000 2.934 211 N HA 0.105 4.861 4.740 0.027 0.000 0.253 211 N C -0.558 175.041 175.510 0.149 0.000 1.466 211 N CA -0.542 52.647 53.050 0.230 0.000 0.858 211 N CB 0.666 39.334 38.487 0.302 0.000 1.459 211 N HN -0.363 nan 8.380 nan 0.000 0.532 212 D N 0.175 120.638 120.400 0.105 0.000 2.144 212 D HA 0.031 4.687 4.640 0.027 0.000 0.200 212 D C 1.738 178.077 176.300 0.065 0.000 0.978 212 D CA 1.860 55.902 54.000 0.069 0.000 0.833 212 D CB -0.460 40.366 40.800 0.043 0.000 0.961 212 D HN 0.680 nan 8.370 nan 0.000 0.470 213 A N 0.838 123.707 122.820 0.081 0.000 1.873 213 A HA -0.221 4.115 4.320 0.027 0.000 0.218 213 A C 2.268 179.893 177.584 0.067 0.000 1.193 213 A CA 1.726 53.806 52.037 0.072 0.000 0.629 213 A CB -0.617 18.439 19.000 0.093 0.000 0.826 213 A HN 0.174 nan 8.150 nan 0.000 0.447 214 M N -0.826 118.829 119.600 0.092 0.000 2.175 214 M HA -0.081 4.415 4.480 0.027 0.000 0.264 214 M C 2.553 178.882 176.300 0.050 0.000 1.063 214 M CA 1.168 56.505 55.300 0.061 0.000 1.119 214 M CB -0.447 32.192 32.600 0.065 0.000 1.377 214 M HN 0.490 nan 8.290 nan 0.000 0.415 215 A N 0.710 123.568 122.820 0.063 0.000 1.892 215 A HA -0.215 4.121 4.320 0.027 0.000 0.218 215 A C 2.150 179.745 177.584 0.018 0.000 1.188 215 A CA 1.891 53.956 52.037 0.046 0.000 0.631 215 A CB -0.692 18.336 19.000 0.045 0.000 0.822 215 A HN 0.476 nan 8.150 nan 0.000 0.447 216 M N -0.825 118.785 119.600 0.017 0.000 2.159 216 M HA -0.090 4.406 4.480 0.027 0.000 0.263 216 M C 2.315 178.617 176.300 0.002 0.000 1.063 216 M CA 1.315 56.617 55.300 0.004 0.000 1.110 216 M CB -0.611 31.994 32.600 0.007 0.000 1.374 216 M HN 0.530 nan 8.290 nan 0.000 0.411 217 G N 0.140 108.943 108.800 0.004 0.000 2.418 217 G HA2 -0.139 3.837 3.960 0.027 0.000 0.217 217 G HA3 -0.139 3.837 3.960 0.027 0.000 0.217 217 G C 1.633 176.527 174.900 -0.010 0.000 1.158 217 G CA 0.985 46.080 45.100 -0.008 0.000 0.771 217 G HN 0.533 nan 8.290 nan 0.000 0.545 218 A N 0.149 122.967 122.820 -0.002 0.000 1.933 218 A HA 0.085 4.421 4.320 0.027 0.000 0.218 218 A C 2.598 180.187 177.584 0.009 0.000 1.175 218 A CA 1.735 53.777 52.037 0.009 0.000 0.628 218 A CB -0.620 18.405 19.000 0.042 0.000 0.814 218 A HN 0.252 nan 8.150 nan 0.000 0.444 219 V N 0.063 119.975 119.914 -0.003 0.000 2.332 219 V HA -0.311 3.825 4.120 0.027 0.000 0.248 219 V C 2.545 178.639 176.094 0.000 0.000 1.055 219 V CA 2.482 64.775 62.300 -0.013 0.000 1.038 219 V CB -0.694 31.113 31.823 -0.026 0.000 0.651 219 V HN 0.802 nan 8.190 nan 0.000 0.450 220 E N 0.017 120.219 120.200 0.003 0.000 2.072 220 E HA -0.202 4.164 4.350 0.027 0.000 0.191 220 E C 2.245 178.863 176.600 0.030 0.000 0.985 220 E CA 1.282 57.688 56.400 0.009 0.000 0.801 220 E CB -0.258 29.444 29.700 0.003 0.000 0.750 220 E HN 0.560 nan 8.360 nan 0.000 0.452 221 A N 1.017 123.861 122.820 0.040 0.000 1.902 221 A HA -0.168 4.167 4.320 0.027 0.000 0.217 221 A C 2.205 179.882 177.584 0.153 0.000 1.181 221 A CA 1.259 53.354 52.037 0.098 0.000 0.623 221 A CB -0.743 18.286 19.000 0.047 0.000 0.818 221 A HN 0.319 nan 8.150 nan 0.000 0.443 222 L N -0.578 120.691 121.223 0.078 0.000 2.042 222 L HA -0.237 4.118 4.340 0.027 0.000 0.210 222 L C 2.658 179.576 176.870 0.080 0.000 1.076 222 L CA 2.067 56.950 54.840 0.072 0.000 0.749 222 L CB -0.418 41.654 42.059 0.022 0.000 0.893 222 L HN 0.490 nan 8.230 nan 0.000 0.432 223 K N 0.347 120.775 120.400 0.047 0.000 2.032 223 K HA -0.213 4.123 4.320 0.027 0.000 0.209 223 K C 2.103 178.718 176.600 0.025 0.000 1.048 223 K CA 1.482 57.785 56.287 0.027 0.000 0.927 223 K CB -0.146 32.360 32.500 0.010 0.000 0.712 223 K HN 0.276 nan 8.250 nan 0.000 0.441 224 A N 0.504 123.339 122.820 0.026 0.000 2.019 224 A HA -0.154 4.182 4.320 0.027 0.000 0.219 224 A C 1.405 178.908 177.584 -0.135 0.000 1.164 224 A CA 1.276 53.283 52.037 -0.050 0.000 0.644 224 A CB -0.557 18.404 19.000 -0.065 0.000 0.805 224 A HN 0.441 nan 8.150 nan 0.000 0.449 225 H N -0.469 118.600 119.070 -0.001 0.000 2.517 225 H HA 0.081 4.653 4.556 0.027 0.000 0.282 225 H C -0.164 175.167 175.328 0.005 0.000 1.023 225 H CA 0.172 56.223 56.048 0.004 0.000 1.169 225 H CB 0.100 29.868 29.762 0.011 0.000 1.454 225 H HN 0.485 nan 8.280 nan 0.000 0.556 226 N N 1.415 120.159 118.700 0.074 0.000 2.738 226 N HA -0.180 4.576 4.740 0.027 0.000 0.249 226 N C -0.063 175.480 175.510 0.054 0.000 1.047 226 N CA 0.655 53.733 53.050 0.047 0.000 0.707 226 N CB -1.009 37.496 38.487 0.030 0.000 0.937 226 N HN 0.516 nan 8.380 nan 0.000 0.545 227 K N -0.844 119.592 120.400 0.060 0.000 2.972 227 K HA 0.242 4.577 4.320 0.027 0.000 0.209 227 K C 0.662 177.269 176.600 0.012 0.000 1.128 227 K CA -0.198 56.112 56.287 0.038 0.000 1.024 227 K CB 0.517 33.045 32.500 0.046 0.000 0.754 227 K HN -0.019 nan 8.250 nan 0.000 0.454 228 S N 0.662 116.367 115.700 0.009 0.000 2.469 228 S HA -0.123 4.363 4.470 0.027 0.000 0.238 228 S C 1.847 176.428 174.600 -0.031 0.000 0.998 228 S CA 1.501 59.694 58.200 -0.011 0.000 0.957 228 S CB -0.066 63.131 63.200 -0.004 0.000 0.764 228 S HN 0.490 nan 8.310 nan 0.000 0.514 229 S N 0.909 116.597 115.700 -0.019 0.000 2.515 229 S HA 0.074 4.560 4.470 0.027 0.000 0.231 229 S C 0.628 175.161 174.600 -0.113 0.000 0.987 229 S CA 0.138 58.324 58.200 -0.024 0.000 0.936 229 S CB -0.444 62.768 63.200 0.020 0.000 0.766 229 S HN 0.249 nan 8.310 nan 0.000 0.528 230 I N 4.674 125.171 120.570 -0.122 0.000 2.452 230 I HA 0.280 4.466 4.170 0.027 0.000 0.287 230 I C -2.142 173.800 176.117 -0.292 0.000 1.079 230 I CA -2.923 58.258 61.300 -0.199 0.000 1.387 230 I CB -0.180 37.762 38.000 -0.096 0.000 1.404 230 I HN 0.120 nan 8.210 nan 0.000 0.522 231 P HA 0.230 nan 4.420 nan 0.000 0.275 231 P C -0.727 176.357 177.300 -0.360 0.000 1.227 231 P CA -0.137 62.602 63.100 -0.602 0.000 0.781 231 P CB 1.451 32.439 31.700 -1.186 0.000 0.906 232 V N 3.796 123.463 119.914 -0.411 0.000 2.604 232 V HA 0.481 4.617 4.120 0.027 0.000 0.305 232 V C -0.268 175.572 176.094 -0.423 0.000 1.043 232 V CA -0.424 61.741 62.300 -0.224 0.000 0.888 232 V CB 1.383 33.133 31.823 -0.121 0.000 0.995 232 V HN 0.381 nan 8.190 nan 0.000 0.429 233 F N 1.559 121.496 119.950 -0.021 0.000 2.540 233 F HA 0.841 5.386 4.527 0.031 0.000 0.317 233 F C 0.738 176.546 175.800 0.013 0.000 1.104 233 F CA -0.296 57.701 58.000 -0.004 0.000 0.913 233 F CB 2.399 41.404 39.000 0.007 0.000 1.170 233 F HN 0.674 nan 8.300 nan 0.000 0.450 234 G N 0.810 109.716 108.800 0.177 0.000 3.175 234 G HA2 0.758 4.734 3.960 0.027 0.000 0.255 234 G HA3 0.758 4.734 3.960 0.027 0.000 0.255 234 G C -1.817 173.160 174.900 0.128 0.000 1.352 234 G CA -0.911 44.267 45.100 0.130 0.000 1.037 234 G HN 0.471 nan 8.290 nan 0.000 0.556 235 V N -0.024 119.956 119.914 0.109 0.000 2.733 235 V HA 0.607 4.743 4.120 0.027 0.000 0.306 235 V C -0.623 175.522 176.094 0.086 0.000 1.084 235 V CA -0.387 61.972 62.300 0.099 0.000 0.905 235 V CB 2.047 33.928 31.823 0.097 0.000 1.010 235 V HN 0.904 nan 8.190 nan 0.000 0.424 236 D N 2.782 123.231 120.400 0.083 0.000 4.400 236 D HA -0.088 4.568 4.640 0.027 0.000 0.125 236 D C 0.934 177.275 176.300 0.068 0.000 0.397 236 D CA 0.898 54.946 54.000 0.080 0.000 0.588 236 D CB -0.737 40.095 40.800 0.054 0.000 1.635 236 D HN 1.536 nan 8.370 nan 0.000 0.088 237 A N 1.099 123.930 122.820 0.019 0.000 2.791 237 A HA -0.236 4.100 4.320 0.027 0.000 0.292 237 A C 0.466 178.038 177.584 -0.019 0.000 1.487 237 A CA 1.063 53.066 52.037 -0.057 0.000 0.760 237 A CB -2.355 16.571 19.000 -0.124 0.000 1.031 237 A HN 0.419 nan 8.150 nan 0.000 0.503 238 L N -0.572 120.655 121.223 0.006 0.000 2.514 238 L HA 0.067 4.423 4.340 0.027 0.000 0.280 238 L C -0.154 176.719 176.870 0.005 0.000 1.223 238 L CA -0.888 53.963 54.840 0.018 0.000 0.864 238 L CB 0.093 42.163 42.059 0.019 0.000 1.118 238 L HN 0.251 nan 8.230 nan 0.000 0.494 239 P HA -0.212 nan 4.420 nan 0.000 0.216 239 P C 1.028 178.333 177.300 0.009 0.000 1.150 239 P CA 1.357 64.470 63.100 0.022 0.000 0.837 239 P CB -0.025 31.695 31.700 0.034 0.000 0.786 240 E N 0.469 120.674 120.200 0.008 0.000 2.204 240 E HA -0.103 4.263 4.350 0.027 0.000 0.194 240 E C 1.879 178.476 176.600 -0.006 0.000 0.989 240 E CA 1.318 57.721 56.400 0.004 0.000 0.824 240 E CB -0.986 28.718 29.700 0.007 0.000 0.756 240 E HN 0.176 nan 8.360 nan 0.000 0.477 241 A N 1.843 124.656 122.820 -0.011 0.000 1.930 241 A HA 0.062 4.398 4.320 0.027 0.000 0.215 241 A C 2.436 179.995 177.584 -0.043 0.000 1.176 241 A CA 0.605 52.628 52.037 -0.024 0.000 0.632 241 A CB -0.567 18.421 19.000 -0.019 0.000 0.819 241 A HN 0.209 nan 8.150 nan 0.000 0.445 242 L N -0.577 120.616 121.223 -0.050 0.000 2.131 242 L HA -0.189 4.167 4.340 0.027 0.000 0.210 242 L C 3.035 179.887 176.870 -0.031 0.000 1.092 242 L CA 0.920 55.720 54.840 -0.066 0.000 0.759 242 L CB -0.580 41.430 42.059 -0.081 0.000 0.903 242 L HN 0.441 nan 8.230 nan 0.000 0.435 243 A N 0.284 123.096 122.820 -0.014 0.000 1.940 243 A HA -0.167 4.169 4.320 0.027 0.000 0.219 243 A C 2.233 179.810 177.584 -0.012 0.000 1.176 243 A CA 1.451 53.486 52.037 -0.004 0.000 0.631 243 A CB -0.568 18.433 19.000 0.001 0.000 0.814 243 A HN 0.398 nan 8.150 nan 0.000 0.446 244 L N -0.753 120.456 121.223 -0.023 0.000 2.179 244 L HA -0.086 4.270 4.340 0.027 0.000 0.208 244 L C 2.413 179.256 176.870 -0.045 0.000 1.096 244 L CA 0.563 55.383 54.840 -0.032 0.000 0.779 244 L CB -0.490 41.546 42.059 -0.039 0.000 0.922 244 L HN 0.227 nan 8.230 nan 0.000 0.443 245 V N 0.374 120.257 119.914 -0.052 0.000 2.343 245 V HA -0.307 3.829 4.120 0.027 0.000 0.247 245 V C 2.590 178.669 176.094 -0.025 0.000 1.051 245 V CA 1.872 64.139 62.300 -0.055 0.000 1.036 245 V CB -0.535 31.248 31.823 -0.065 0.000 0.654 245 V HN 0.446 nan 8.190 nan 0.000 0.451 246 K N 0.855 121.248 120.400 -0.011 0.000 2.057 246 K HA -0.194 4.142 4.320 0.027 0.000 0.207 246 K C 2.264 178.867 176.600 0.006 0.000 1.049 246 K CA 1.889 58.180 56.287 0.007 0.000 0.931 246 K CB -0.245 32.263 32.500 0.014 0.000 0.714 246 K HN 0.605 nan 8.250 nan 0.000 0.440 247 S N -1.132 114.567 115.700 -0.002 0.000 2.561 247 S HA 0.075 4.561 4.470 0.027 0.000 0.225 247 S C 1.333 175.931 174.600 -0.003 0.000 0.977 247 S CA 0.730 58.929 58.200 -0.001 0.000 0.926 247 S CB 0.089 63.286 63.200 -0.004 0.000 0.769 247 S HN 0.595 nan 8.310 nan 0.000 0.533 248 G N 0.466 109.259 108.800 -0.011 0.000 2.176 248 G HA2 -0.239 3.737 3.960 0.027 0.000 0.253 248 G HA3 -0.239 3.737 3.960 0.027 0.000 0.253 248 G C 0.920 175.797 174.900 -0.038 0.000 0.979 248 G CA 0.126 45.217 45.100 -0.014 0.000 0.641 248 G HN 1.244 nan 8.290 nan 0.000 0.530 249 A N -1.149 121.644 122.820 -0.045 0.000 2.067 249 A HA 0.620 4.956 4.320 0.027 0.000 0.217 249 A C 1.011 178.535 177.584 -0.099 0.000 1.156 249 A CA 1.633 53.635 52.037 -0.058 0.000 0.683 249 A CB 0.140 19.116 19.000 -0.039 0.000 0.808 249 A HN 1.283 nan 8.150 nan 0.000 0.455 250 L N -1.705 119.447 121.223 -0.119 0.000 2.362 250 L HA 0.716 5.072 4.340 0.027 0.000 0.275 250 L C 0.945 177.659 176.870 -0.260 0.000 0.998 250 L CA 0.155 54.886 54.840 -0.182 0.000 0.820 250 L CB 1.556 43.538 42.059 -0.129 0.000 1.270 250 L HN 0.062 nan 8.230 nan 0.000 0.415 251 A N 3.383 125.914 122.820 -0.482 0.000 1.970 251 A HA 0.599 4.935 4.320 0.027 0.000 0.216 251 A C 0.880 178.138 177.584 -0.543 0.000 1.170 251 A CA 1.066 52.724 52.037 -0.631 0.000 0.645 251 A CB -0.549 17.739 19.000 -1.186 0.000 0.816 251 A HN 1.015 nan 8.150 nan 0.000 0.447 252 G N -3.466 105.081 108.800 -0.421 0.000 2.387 252 G HA2 0.488 4.464 3.960 0.027 0.000 0.294 252 G HA3 0.488 4.464 3.960 0.027 0.000 0.294 252 G C -0.874 174.061 174.900 0.058 0.000 1.509 252 G CA 0.384 45.452 45.100 -0.053 0.000 0.806 252 G HN 0.525 nan 8.290 nan 0.000 0.546 253 T N -1.939 112.664 114.554 0.081 0.000 2.681 253 T HA 0.729 5.095 4.350 0.027 0.000 0.296 253 T C -1.670 173.084 174.700 0.091 0.000 1.157 253 T CA -0.285 61.863 62.100 0.080 0.000 1.025 253 T CB 1.815 70.687 68.868 0.007 0.000 1.441 253 T HN 1.106 nan 8.240 nan 0.000 0.504 254 V N 2.411 122.379 119.914 0.090 0.000 2.623 254 V HA 0.573 4.709 4.120 0.027 0.000 0.304 254 V C -0.741 175.445 176.094 0.154 0.000 1.054 254 V CA -0.850 61.528 62.300 0.130 0.000 0.882 254 V CB 1.507 33.409 31.823 0.131 0.000 1.002 254 V HN 0.834 nan 8.190 nan 0.000 0.424 255 L N 4.629 125.964 121.223 0.187 0.000 2.290 255 L HA 0.520 4.876 4.340 0.027 0.000 0.284 255 L C 0.175 177.208 176.870 0.271 0.000 1.078 255 L CA 0.399 55.372 54.840 0.222 0.000 0.815 255 L CB 0.918 43.145 42.059 0.281 0.000 1.162 255 L HN 0.684 nan 8.230 nan 0.000 0.435 256 N N 3.170 122.018 118.700 0.245 0.000 2.408 256 N HA 0.057 4.813 4.740 0.027 0.000 0.257 256 N C -0.836 174.788 175.510 0.191 0.000 1.064 256 N CA -0.200 52.894 53.050 0.072 0.000 0.952 256 N CB 0.509 39.008 38.487 0.020 0.000 1.093 256 N HN 0.529 nan 8.380 nan 0.000 0.490 257 D N 3.466 123.902 120.400 0.060 0.000 2.551 257 D HA 0.191 4.847 4.640 0.027 0.000 0.223 257 D C 0.972 177.366 176.300 0.156 0.000 1.144 257 D CA -0.221 53.855 54.000 0.127 0.000 1.025 257 D CB 0.099 40.947 40.800 0.080 0.000 1.085 257 D HN 0.595 nan 8.370 nan 0.000 0.506 258 A N 3.588 126.516 122.820 0.180 0.000 1.940 258 A HA -0.237 4.099 4.320 0.027 0.000 0.219 258 A C 2.056 179.594 177.584 -0.076 0.000 1.176 258 A CA 1.054 53.032 52.037 -0.098 0.000 0.631 258 A CB -0.171 18.608 19.000 -0.368 0.000 0.814 258 A HN 0.428 nan 8.150 nan 0.000 0.446 259 N N 0.562 119.254 118.700 -0.014 0.000 2.120 259 N HA -0.116 4.640 4.740 0.027 0.000 0.188 259 N C 1.370 176.896 175.510 0.026 0.000 1.024 259 N CA 1.388 54.430 53.050 -0.013 0.000 0.852 259 N CB -0.501 37.987 38.487 0.002 0.000 1.003 259 N HN 0.483 nan 8.380 nan 0.000 0.424 260 N N 1.103 119.852 118.700 0.081 0.000 2.300 260 N HA -0.110 4.646 4.740 0.027 0.000 0.179 260 N C 1.699 177.204 175.510 -0.008 0.000 1.016 260 N CA 0.345 53.498 53.050 0.173 0.000 0.876 260 N CB -0.144 38.520 38.487 0.295 0.000 0.979 260 N HN 0.472 nan 8.380 nan 0.000 0.432 261 Q N 0.856 120.638 119.800 -0.031 0.000 2.061 261 Q HA -0.104 4.252 4.340 0.027 0.000 0.204 261 Q C 1.879 177.770 176.000 -0.181 0.000 0.984 261 Q CA 1.781 57.526 55.803 -0.096 0.000 0.846 261 Q CB -0.045 28.720 28.738 0.045 0.000 0.902 261 Q HN 0.326 nan 8.270 nan 0.000 0.421 262 A N 1.038 123.775 122.820 -0.139 0.000 1.902 262 A HA -0.218 4.118 4.320 0.027 0.000 0.217 262 A C 2.039 179.535 177.584 -0.147 0.000 1.181 262 A CA 1.721 53.654 52.037 -0.173 0.000 0.623 262 A CB -0.561 18.357 19.000 -0.137 0.000 0.818 262 A HN 0.387 nan 8.150 nan 0.000 0.443 263 K N -0.472 119.886 120.400 -0.069 0.000 2.057 263 K HA -0.041 4.295 4.320 0.027 0.000 0.206 263 K C 2.187 178.723 176.600 -0.106 0.000 1.050 263 K CA 1.112 57.438 56.287 0.066 0.000 0.935 263 K CB -0.301 32.369 32.500 0.284 0.000 0.715 263 K HN 0.363 nan 8.250 nan 0.000 0.439 264 A N 0.544 122.961 122.820 -0.671 0.000 1.898 264 A HA -0.125 4.211 4.320 0.027 0.000 0.216 264 A C 2.169 179.321 177.584 -0.720 0.000 1.181 264 A CA 2.110 53.297 52.037 -1.416 0.000 0.620 264 A CB -1.004 16.879 19.000 -1.862 0.000 0.819 264 A HN 0.406 nan 8.150 nan 0.000 0.442 265 T N -0.820 113.423 114.554 -0.519 0.000 2.684 265 T HA -0.157 4.209 4.350 0.027 0.000 0.267 265 T C 1.642 176.135 174.700 -0.344 0.000 1.036 265 T CA 1.689 63.513 62.100 -0.460 0.000 1.148 265 T CB -0.416 68.049 68.868 -0.672 0.000 0.863 265 T HN 0.492 nan 8.240 nan 0.000 0.436 266 F N 2.093 121.829 119.950 -0.357 0.000 2.113 266 F HA -0.116 4.426 4.527 0.026 0.000 0.297 266 F C 2.020 177.713 175.800 -0.179 0.000 1.103 266 F CA 1.336 59.192 58.000 -0.240 0.000 1.248 266 F CB -0.218 38.676 39.000 -0.176 0.000 0.999 266 F HN 0.026 nan 8.300 nan 0.000 0.475 267 D N 0.611 120.917 120.400 -0.156 0.000 2.104 267 D HA -0.179 4.477 4.640 0.027 0.000 0.194 267 D C 2.244 178.377 176.300 -0.278 0.000 0.994 267 D CA 1.437 55.347 54.000 -0.150 0.000 0.830 267 D CB -0.546 40.345 40.800 0.152 0.000 0.959 267 D HN 0.235 nan 8.370 nan 0.000 0.452 268 L N 0.945 121.969 121.223 -0.331 0.000 2.017 268 L HA -0.095 4.261 4.340 0.027 0.000 0.208 268 L C 2.444 179.093 176.870 -0.367 0.000 1.073 268 L CA 1.487 56.110 54.840 -0.361 0.000 0.745 268 L CB -1.007 40.802 42.059 -0.418 0.000 0.894 268 L HN -0.042 nan 8.230 nan 0.000 0.432 269 A N -0.702 121.891 122.820 -0.378 0.000 1.883 269 A HA -0.300 4.036 4.320 0.027 0.000 0.217 269 A C 2.446 179.810 177.584 -0.367 0.000 1.186 269 A CA 2.205 54.040 52.037 -0.337 0.000 0.624 269 A CB -0.565 18.240 19.000 -0.324 0.000 0.822 269 A HN 0.395 nan 8.150 nan 0.000 0.444 270 K N -0.656 119.418 120.400 -0.543 0.000 2.057 270 K HA -0.178 4.158 4.320 0.027 0.000 0.207 270 K C 1.864 178.296 176.600 -0.280 0.000 1.049 270 K CA 1.471 57.470 56.287 -0.481 0.000 0.931 270 K CB -0.204 31.873 32.500 -0.704 0.000 0.714 270 K HN 0.416 nan 8.250 nan 0.000 0.440 271 N N 1.014 119.562 118.700 -0.254 0.000 2.069 271 N HA -0.168 4.587 4.740 0.027 0.000 0.191 271 N C 1.869 177.283 175.510 -0.159 0.000 1.031 271 N CA 1.278 54.224 53.050 -0.174 0.000 0.852 271 N CB -0.265 38.126 38.487 -0.161 0.000 1.018 271 N HN 0.192 nan 8.380 nan 0.000 0.423 272 L N 0.602 121.708 121.223 -0.194 0.000 2.093 272 L HA -0.079 4.277 4.340 0.027 0.000 0.208 272 L C 2.411 179.218 176.870 -0.105 0.000 1.085 272 L CA 1.029 55.779 54.840 -0.149 0.000 0.755 272 L CB -0.459 41.498 42.059 -0.169 0.000 0.904 272 L HN 0.097 nan 8.230 nan 0.000 0.435 273 A N -0.246 122.500 122.820 -0.124 0.000 1.940 273 A HA -0.223 4.112 4.320 0.027 0.000 0.219 273 A C 1.782 179.323 177.584 -0.072 0.000 1.176 273 A CA 1.953 53.935 52.037 -0.092 0.000 0.631 273 A CB -0.452 18.480 19.000 -0.112 0.000 0.814 273 A HN 0.351 nan 8.150 nan 0.000 0.446 274 D N -1.161 119.188 120.400 -0.085 0.000 2.363 274 D HA 0.225 4.881 4.640 0.027 0.000 0.226 274 D C 1.379 177.649 176.300 -0.049 0.000 1.020 274 D CA 1.077 55.040 54.000 -0.062 0.000 0.892 274 D CB -0.161 40.598 40.800 -0.068 0.000 0.900 274 D HN 0.615 nan 8.370 nan 0.000 0.531 275 G N 1.030 109.800 108.800 -0.051 0.000 2.153 275 G HA2 -0.327 3.648 3.960 0.027 0.000 0.252 275 G HA3 -0.327 3.648 3.960 0.027 0.000 0.252 275 G C 0.376 175.253 174.900 -0.039 0.000 0.994 275 G CA 0.260 45.337 45.100 -0.038 0.000 0.698 275 G HN 0.318 nan 8.290 nan 0.000 0.521 276 K N -0.068 120.299 120.400 -0.054 0.000 2.132 276 K HA 0.571 4.907 4.320 0.027 0.000 0.241 276 K C 1.153 177.718 176.600 -0.058 0.000 1.000 276 K CA -0.296 55.960 56.287 -0.050 0.000 0.911 276 K CB 0.803 33.269 32.500 -0.056 0.000 1.093 276 K HN 0.264 nan 8.250 nan 0.000 0.460 277 G N -0.088 108.686 108.800 -0.044 0.000 2.432 277 G HA2 0.182 4.158 3.960 0.027 0.000 0.239 277 G HA3 0.182 4.158 3.960 0.027 0.000 0.239 277 G C 0.908 175.752 174.900 -0.093 0.000 1.291 277 G CA 0.123 45.197 45.100 -0.043 0.000 0.863 277 G HN 0.663 nan 8.290 nan 0.000 0.560 278 A N 2.298 125.023 122.820 -0.158 0.000 1.948 278 A HA 0.093 4.429 4.320 0.027 0.000 0.220 278 A C 2.450 179.927 177.584 -0.178 0.000 1.177 278 A CA 2.414 54.265 52.037 -0.310 0.000 0.636 278 A CB -0.270 18.320 19.000 -0.684 0.000 0.815 278 A HN 1.425 nan 8.150 nan 0.000 0.449 279 A N -0.859 121.918 122.820 -0.071 0.000 2.387 279 A HA 0.316 4.652 4.320 0.027 0.000 0.234 279 A C 0.399 177.997 177.584 0.024 0.000 1.253 279 A CA 0.292 52.346 52.037 0.027 0.000 0.894 279 A CB -0.514 18.535 19.000 0.080 0.000 0.963 279 A HN 0.494 nan 8.150 nan 0.000 0.508 280 D N -0.059 120.333 120.400 -0.013 0.000 2.586 280 D HA 0.290 4.946 4.640 0.027 0.000 0.234 280 D C 1.422 177.719 176.300 -0.006 0.000 1.132 280 D CA 1.854 55.846 54.000 -0.013 0.000 0.860 280 D CB 0.114 40.898 40.800 -0.027 0.000 1.159 280 D HN 0.539 nan 8.370 nan 0.000 0.490 281 G N 2.567 111.363 108.800 -0.008 0.000 2.168 281 G HA2 -0.260 3.716 3.960 0.027 0.000 0.257 281 G HA3 -0.260 3.716 3.960 0.027 0.000 0.257 281 G C 0.411 175.304 174.900 -0.012 0.000 0.997 281 G CA 0.804 45.898 45.100 -0.011 0.000 0.708 281 G HN 0.945 nan 8.290 nan 0.000 0.520 282 T N -3.782 110.768 114.554 -0.006 0.000 2.887 282 T HA 0.657 5.023 4.350 0.027 0.000 0.292 282 T C 0.388 175.017 174.700 -0.117 0.000 1.087 282 T CA -0.367 61.706 62.100 -0.045 0.000 1.009 282 T CB 1.815 70.760 68.868 0.128 0.000 1.203 282 T HN -0.086 nan 8.240 nan 0.000 0.518 283 N N -0.248 118.268 118.700 -0.306 0.000 2.238 283 N HA 0.168 4.924 4.740 0.027 0.000 0.222 283 N C -0.900 174.430 175.510 -0.300 0.000 1.133 283 N CA -0.275 52.609 53.050 -0.278 0.000 0.854 283 N CB 0.139 38.461 38.487 -0.275 0.000 1.041 283 N HN 0.646 nan 8.380 nan 0.000 0.510 284 W N 1.815 123.101 121.300 -0.022 0.000 2.210 284 W HA 0.163 4.837 4.660 0.022 0.000 0.330 284 W C 0.937 177.451 176.519 -0.008 0.000 1.334 284 W CA -0.431 56.903 57.345 -0.019 0.000 1.227 284 W CB 0.774 30.213 29.460 -0.035 0.000 1.178 284 W HN -0.423 nan 8.180 nan 0.000 0.560 285 K N 4.552 125.106 120.400 0.257 0.000 2.264 285 K HA 0.323 4.658 4.320 0.027 0.000 0.277 285 K C -0.527 176.174 176.600 0.167 0.000 1.067 285 K CA -0.473 55.911 56.287 0.162 0.000 0.900 285 K CB 0.742 33.313 32.500 0.119 0.000 1.124 285 K HN 0.406 nan 8.250 nan 0.000 0.469 286 I N 2.738 123.394 120.570 0.143 0.000 2.297 286 I HA 0.051 4.237 4.170 0.027 0.000 0.291 286 I C 0.083 176.275 176.117 0.125 0.000 1.033 286 I CA -0.444 60.942 61.300 0.143 0.000 1.253 286 I CB 0.872 38.967 38.000 0.159 0.000 1.396 286 I HN 0.367 nan 8.210 nan 0.000 0.476 287 D N 7.361 127.833 120.400 0.119 0.000 2.441 287 D HA 0.108 4.764 4.640 0.027 0.000 0.231 287 D C 0.212 176.567 176.300 0.092 0.000 1.073 287 D CA -0.403 53.654 54.000 0.095 0.000 0.850 287 D CB 0.547 41.398 40.800 0.086 0.000 1.062 287 D HN 0.431 nan 8.370 nan 0.000 0.524 288 N N 4.228 122.973 118.700 0.074 0.000 2.686 288 N HA -0.299 4.457 4.740 0.027 0.000 0.261 288 N C -0.367 175.179 175.510 0.060 0.000 1.001 288 N CA 1.389 54.470 53.050 0.053 0.000 0.764 288 N CB -0.749 37.762 38.487 0.039 0.000 0.898 288 N HN 0.782 nan 8.380 nan 0.000 0.544 289 K N -3.833 116.620 120.400 0.088 0.000 3.553 289 K HA -0.217 4.119 4.320 0.027 0.000 0.303 289 K C -0.542 176.194 176.600 0.227 0.000 1.327 289 K CA 1.328 57.674 56.287 0.098 0.000 0.983 289 K CB -1.527 30.911 32.500 -0.102 0.000 1.275 289 K HN 0.195 nan 8.250 nan 0.000 0.453 290 V N 1.693 121.724 119.914 0.195 0.000 2.495 290 V HA 0.387 4.523 4.120 0.027 0.000 0.298 290 V C 0.101 176.282 176.094 0.146 0.000 1.031 290 V CA -0.894 61.532 62.300 0.211 0.000 0.871 290 V CB 2.033 33.990 31.823 0.224 0.000 0.988 290 V HN -0.008 nan 8.190 nan 0.000 0.432 291 V N 5.781 125.741 119.914 0.076 0.000 2.347 291 V HA 0.511 4.647 4.120 0.027 0.000 0.280 291 V C 0.115 176.216 176.094 0.012 0.000 1.021 291 V CA -0.806 61.513 62.300 0.031 0.000 0.847 291 V CB 1.415 33.184 31.823 -0.091 0.000 0.990 291 V HN 0.715 nan 8.190 nan 0.000 0.444 292 R N 3.469 124.015 120.500 0.076 0.000 2.349 292 R HA 0.561 4.917 4.340 0.027 0.000 0.299 292 R C -0.822 175.527 176.300 0.082 0.000 1.027 292 R CA -0.592 55.554 56.100 0.077 0.000 0.958 292 R CB 1.709 32.071 30.300 0.103 0.000 1.047 292 R HN 0.452 nan 8.270 nan 0.000 0.468 293 V N 5.796 125.736 119.914 0.044 0.000 2.326 293 V HA 0.260 4.396 4.120 0.027 0.000 0.281 293 V C -2.088 174.016 176.094 0.015 0.000 1.015 293 V CA -2.055 60.279 62.300 0.056 0.000 0.823 293 V CB 1.535 33.364 31.823 0.009 0.000 1.009 293 V HN 0.553 nan 8.190 nan 0.000 0.436 294 P HA 0.114 nan 4.420 nan 0.000 0.265 294 P C -0.580 176.756 177.300 0.059 0.000 1.193 294 P CA 0.032 63.192 63.100 0.101 0.000 0.765 294 P CB 0.236 32.010 31.700 0.123 0.000 0.823 295 Y N 0.755 121.106 120.300 0.085 0.000 2.457 295 Y HA 0.217 4.780 4.550 0.023 0.000 0.341 295 Y C 0.871 176.833 175.900 0.104 0.000 1.240 295 Y CA 0.405 58.559 58.100 0.089 0.000 1.437 295 Y CB 0.349 38.844 38.460 0.060 0.000 1.328 295 Y HN 0.049 nan 8.280 nan 0.000 0.588 296 V N 2.101 122.181 119.914 0.277 0.000 2.483 296 V HA 0.457 4.593 4.120 0.027 0.000 0.297 296 V C 0.307 176.528 176.094 0.213 0.000 1.027 296 V CA -1.150 61.286 62.300 0.227 0.000 0.855 296 V CB 1.507 33.472 31.823 0.237 0.000 0.995 296 V HN 0.965 nan 8.190 nan 0.000 0.424 297 G N 3.443 112.353 108.800 0.184 0.000 2.378 297 G HA2 0.465 4.441 3.960 0.027 0.000 0.255 297 G HA3 0.465 4.441 3.960 0.027 0.000 0.255 297 G C -0.574 174.428 174.900 0.169 0.000 1.270 297 G CA -0.081 45.122 45.100 0.172 0.000 0.876 297 G HN 0.583 nan 8.290 nan 0.000 0.521 298 V N 4.049 124.032 119.914 0.116 0.000 2.448 298 V HA 0.566 4.702 4.120 0.027 0.000 0.295 298 V C -0.496 175.636 176.094 0.063 0.000 1.025 298 V CA -0.576 61.746 62.300 0.037 0.000 0.859 298 V CB 1.317 32.998 31.823 -0.237 0.000 0.988 298 V HN 1.036 nan 8.190 nan 0.000 0.431 299 D N 2.895 123.361 120.400 0.109 0.000 3.057 299 D HA 0.287 4.943 4.640 0.027 0.000 0.328 299 D C 0.509 176.880 176.300 0.119 0.000 1.317 299 D CA -0.735 53.336 54.000 0.118 0.000 0.973 299 D CB 0.906 41.867 40.800 0.269 0.000 1.424 299 D HN 0.093 nan 8.370 nan 0.000 0.569 300 K N -0.668 119.813 120.400 0.134 0.000 2.283 300 K HA -0.054 4.282 4.320 0.027 0.000 0.202 300 K C 0.837 177.508 176.600 0.118 0.000 1.048 300 K CA 1.022 57.376 56.287 0.112 0.000 0.948 300 K CB -0.113 32.449 32.500 0.104 0.000 0.742 300 K HN 0.315 nan 8.250 nan 0.000 0.458 301 D N 1.321 121.803 120.400 0.137 0.000 2.097 301 D HA -0.142 4.514 4.640 0.027 0.000 0.195 301 D C 1.256 177.629 176.300 0.121 0.000 0.989 301 D CA 1.260 55.328 54.000 0.113 0.000 0.827 301 D CB -0.098 40.766 40.800 0.106 0.000 0.966 301 D HN 0.356 nan 8.370 nan 0.000 0.456 302 N N 0.329 119.124 118.700 0.159 0.000 2.187 302 N HA -0.026 4.730 4.740 0.027 0.000 0.212 302 N C 1.544 177.230 175.510 0.292 0.000 1.152 302 N CA -0.150 53.021 53.050 0.202 0.000 0.872 302 N CB -0.226 38.402 38.487 0.235 0.000 1.025 302 N HN 0.061 nan 8.380 nan 0.000 0.514 303 L N 1.092 122.449 121.223 0.224 0.000 2.127 303 L HA 0.056 4.412 4.340 0.027 0.000 0.211 303 L C 2.169 179.209 176.870 0.284 0.000 1.089 303 L CA 1.615 56.599 54.840 0.240 0.000 0.757 303 L CB -0.784 41.342 42.059 0.113 0.000 0.899 303 L HN 0.274 nan 8.230 nan 0.000 0.434 304 A N -0.976 121.952 122.820 0.180 0.000 2.070 304 A HA -0.205 4.131 4.320 0.027 0.000 0.220 304 A C 2.068 179.711 177.584 0.098 0.000 1.159 304 A CA 1.562 53.673 52.037 0.122 0.000 0.656 304 A CB -0.601 18.444 19.000 0.074 0.000 0.800 304 A HN 0.648 nan 8.150 nan 0.000 0.453 305 E N -1.401 118.854 120.200 0.093 0.000 2.338 305 E HA -0.046 4.320 4.350 0.027 0.000 0.197 305 E C -0.234 176.189 176.600 -0.294 0.000 1.007 305 E CA 0.222 56.550 56.400 -0.120 0.000 0.849 305 E CB -0.078 29.481 29.700 -0.236 0.000 0.774 305 E HN 0.710 nan 8.360 nan 0.000 0.506 306 F N 0.000 119.968 119.950 0.030 0.000 2.286 306 F HA 0.000 4.542 4.527 0.025 0.000 0.279 306 F CA 0.000 58.017 58.000 0.029 0.000 1.383 306 F CB 0.000 39.022 39.000 0.037 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574