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 3efb_1_A DATA FIRST_RESID 11 DATA SEQUENCE ENLWLEQQLK QKFGLKDVVV VSGNDEDEET QLAXXGLHGA QLLDRLLEPG DATA SEQUENCE DIVGFSWGRA VSALVENLPQ AGQSRQLICV PIIGGPSGKL ESRYHVNTLT DATA SEQUENCE YSAAAKLKGE SHLADFPALL DNPLIRNGIX QSQHFKTISA YWDNLDIALV DATA SEQUENCE GIGSPXXXXX XXXXAFYGGE ESDDLNARQV AGDICSRFFD IHGAXVETNX DATA SEQUENCE SEKTLSIEXN KLKQARYSIG IAXSEEKYSG IIGALRGKYI NCLVTNSSTA DATA SEQUENCE ELLLK 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.595 176.600 -0.008 0.000 1.382 11 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 11 E CB 0.000 29.641 29.700 -0.099 0.000 0.812 12 N N 1.053 119.752 118.700 -0.001 0.000 2.679 12 N HA 0.312 5.057 4.740 0.010 0.000 0.302 12 N C 0.257 175.808 175.510 0.067 0.000 1.941 12 N CA -0.032 53.044 53.050 0.043 0.000 0.875 12 N CB 1.007 39.513 38.487 0.032 0.000 1.278 12 N HN 0.070 nan 8.380 nan 0.000 0.490 13 L N -0.917 120.353 121.223 0.079 0.000 2.141 13 L HA -0.053 4.293 4.340 0.010 0.000 0.209 13 L C 2.031 178.975 176.870 0.124 0.000 1.094 13 L CA 1.302 56.188 54.840 0.076 0.000 0.763 13 L CB -0.151 41.948 42.059 0.066 0.000 0.908 13 L HN 0.578 nan 8.230 nan 0.000 0.437 14 W N 0.841 122.136 121.300 -0.009 0.000 2.379 14 W HA -0.160 4.506 4.660 0.010 0.000 0.307 14 W C 2.240 178.758 176.519 -0.001 0.000 1.200 14 W CA 1.244 58.586 57.345 -0.006 0.000 1.297 14 W CB -0.125 29.331 29.460 -0.007 0.000 1.140 14 W HN -0.073 nan 8.180 nan 0.000 0.507 15 L N 0.489 121.777 121.223 0.108 0.000 2.042 15 L HA -0.245 4.101 4.340 0.010 0.000 0.210 15 L C 2.411 179.193 176.870 -0.148 0.000 1.076 15 L CA 1.912 56.699 54.840 -0.089 0.000 0.749 15 L CB -0.913 41.184 42.059 0.064 0.000 0.893 15 L HN 0.067 nan 8.230 nan 0.000 0.432 16 E N -0.409 119.750 120.200 -0.069 0.000 2.051 16 E HA -0.302 4.054 4.350 0.010 0.000 0.192 16 E C 2.117 178.659 176.600 -0.097 0.000 0.991 16 E CA 1.399 57.763 56.400 -0.062 0.000 0.799 16 E CB -0.050 29.633 29.700 -0.029 0.000 0.748 16 E HN 0.349 nan 8.360 nan 0.000 0.449 17 Q N 0.767 120.487 119.800 -0.133 0.000 2.119 17 Q HA -0.192 4.153 4.340 0.010 0.000 0.201 17 Q C 2.022 177.876 176.000 -0.245 0.000 0.972 17 Q CA 1.452 57.164 55.803 -0.152 0.000 0.847 17 Q CB -0.009 28.656 28.738 -0.122 0.000 0.903 17 Q HN 0.119 nan 8.270 nan 0.000 0.433 18 Q N 0.113 119.653 119.800 -0.434 0.000 2.084 18 Q HA -0.100 4.245 4.340 0.010 0.000 0.202 18 Q C 2.250 178.099 176.000 -0.251 0.000 0.978 18 Q CA 1.450 56.964 55.803 -0.482 0.000 0.844 18 Q CB -0.363 27.879 28.738 -0.826 0.000 0.898 18 Q HN 0.468 nan 8.270 nan 0.000 0.426 19 L N 0.465 121.604 121.223 -0.140 0.000 2.056 19 L HA -0.183 4.163 4.340 0.010 0.000 0.207 19 L C 2.441 179.357 176.870 0.077 0.000 1.078 19 L CA 1.195 56.071 54.840 0.059 0.000 0.749 19 L CB -0.431 41.674 42.059 0.075 0.000 0.901 19 L HN 0.187 nan 8.230 nan 0.000 0.433 20 K N -0.157 120.238 120.400 -0.008 0.000 2.063 20 K HA -0.265 4.061 4.320 0.010 0.000 0.208 20 K C 2.171 178.755 176.600 -0.027 0.000 1.048 20 K CA 1.741 58.028 56.287 -0.000 0.000 0.928 20 K CB -0.214 32.272 32.500 -0.023 0.000 0.713 20 K HN 0.383 nan 8.250 nan 0.000 0.442 21 Q N 1.574 121.322 119.800 -0.086 0.000 2.083 21 Q HA -0.166 4.180 4.340 0.010 0.000 0.198 21 Q C 2.061 177.964 176.000 -0.161 0.000 0.969 21 Q CA 1.435 57.172 55.803 -0.110 0.000 0.838 21 Q CB 0.027 28.688 28.738 -0.129 0.000 0.900 21 Q HN 0.166 nan 8.270 nan 0.000 0.436 22 K N -0.695 119.551 120.400 -0.257 0.000 2.057 22 K HA -0.105 4.221 4.320 0.010 0.000 0.206 22 K C 1.135 177.402 176.600 -0.555 0.000 1.050 22 K CA 1.306 57.297 56.287 -0.492 0.000 0.935 22 K CB 0.045 32.072 32.500 -0.789 0.000 0.715 22 K HN 0.201 nan 8.250 nan 0.000 0.439 23 F N -0.619 119.288 119.950 -0.071 0.000 2.678 23 F HA 0.300 4.833 4.527 0.009 0.000 0.305 23 F C 0.956 176.714 175.800 -0.070 0.000 1.090 23 F CA 0.258 58.216 58.000 -0.070 0.000 1.272 23 F CB 1.107 40.064 39.000 -0.072 0.000 1.060 23 F HN 0.182 nan 8.300 nan 0.000 0.576 24 G N 1.865 110.702 108.800 0.061 0.000 2.256 24 G HA2 -0.272 3.693 3.960 0.010 0.000 0.272 24 G HA3 -0.272 3.693 3.960 0.010 0.000 0.272 24 G C -0.089 174.830 174.900 0.032 0.000 1.076 24 G CA -0.197 44.916 45.100 0.021 0.000 0.882 24 G HN 0.269 nan 8.290 nan 0.000 0.497 25 L N -1.039 120.214 121.223 0.050 0.000 2.379 25 L HA 0.422 4.767 4.340 0.010 0.000 0.269 25 L C 1.787 178.682 176.870 0.042 0.000 1.084 25 L CA -0.824 54.041 54.840 0.043 0.000 0.802 25 L CB 0.958 43.045 42.059 0.047 0.000 1.175 25 L HN 0.087 nan 8.230 nan 0.000 0.448 26 K N 0.092 120.534 120.400 0.070 0.000 2.116 26 K HA 0.029 4.354 4.320 0.010 0.000 0.203 26 K C -0.033 176.625 176.600 0.097 0.000 1.052 26 K CA 0.875 57.229 56.287 0.112 0.000 0.952 26 K CB 0.191 32.827 32.500 0.226 0.000 0.729 26 K HN 0.538 nan 8.250 nan 0.000 0.446 27 D N -0.758 119.682 120.400 0.066 0.000 2.717 27 D HA 0.271 4.917 4.640 0.010 0.000 0.223 27 D C -1.764 174.530 176.300 -0.009 0.000 1.240 27 D CA -0.369 53.637 54.000 0.010 0.000 0.801 27 D CB 2.534 43.309 40.800 -0.042 0.000 1.556 27 D HN -0.291 nan 8.370 nan 0.000 0.462 28 V N 1.446 121.349 119.914 -0.020 0.000 2.932 28 V HA 0.473 4.599 4.120 0.010 0.000 0.307 28 V C -0.559 175.520 176.094 -0.025 0.000 1.147 28 V CA -0.756 61.531 62.300 -0.021 0.000 0.951 28 V CB 2.268 34.081 31.823 -0.017 0.000 1.031 28 V HN 0.405 nan 8.190 nan 0.000 0.426 29 V N 4.404 124.305 119.914 -0.022 0.000 2.487 29 V HA 0.583 4.708 4.120 0.010 0.000 0.298 29 V C -0.620 175.461 176.094 -0.021 0.000 1.028 29 V CA -0.545 61.743 62.300 -0.021 0.000 0.860 29 V CB 2.068 33.892 31.823 0.000 0.000 0.991 29 V HN 0.608 nan 8.190 nan 0.000 0.427 30 V N 5.982 125.877 119.914 -0.032 0.000 2.376 30 V HA 0.456 4.582 4.120 0.010 0.000 0.287 30 V C -0.108 175.961 176.094 -0.043 0.000 1.015 30 V CA -0.652 61.634 62.300 -0.023 0.000 0.834 30 V CB 1.968 33.785 31.823 -0.010 0.000 1.001 30 V HN 0.734 nan 8.190 nan 0.000 0.428 31 V N 2.502 122.397 119.914 -0.031 0.000 2.617 31 V HA 0.664 4.790 4.120 0.010 0.000 0.298 31 V C 0.316 176.400 176.094 -0.017 0.000 1.048 31 V CA -0.244 62.026 62.300 -0.050 0.000 0.964 31 V CB 1.847 33.676 31.823 0.010 0.000 1.004 31 V HN 0.715 nan 8.190 nan 0.000 0.466 32 S N 3.398 119.085 115.700 -0.021 0.000 2.416 32 S HA 0.527 5.003 4.470 0.010 0.000 0.287 32 S C 0.554 175.163 174.600 0.015 0.000 1.139 32 S CA 0.143 58.343 58.200 0.001 0.000 1.058 32 S CB 0.605 63.804 63.200 -0.002 0.000 0.967 32 S HN 1.352 nan 8.310 nan 0.000 0.495 33 G N 2.785 111.596 108.800 0.018 0.000 2.448 33 G HA2 0.156 4.122 3.960 0.010 0.000 0.309 33 G HA3 0.156 4.122 3.960 0.010 0.000 0.309 33 G C -0.012 174.899 174.900 0.018 0.000 1.027 33 G CA -0.655 44.458 45.100 0.021 0.000 1.104 33 G HN 0.548 nan 8.290 nan 0.000 0.428 34 N N 2.604 121.315 118.700 0.019 0.000 2.971 34 N HA 0.164 4.909 4.740 0.010 0.000 0.294 34 N C 0.173 175.692 175.510 0.014 0.000 1.210 34 N CA -0.097 52.962 53.050 0.016 0.000 1.157 34 N CB 0.312 38.808 38.487 0.016 0.000 1.450 34 N HN 0.570 nan 8.380 nan 0.000 0.527 35 D N -1.179 119.229 120.400 0.013 0.000 3.006 35 D HA -0.229 4.417 4.640 0.010 0.000 0.208 35 D C -0.130 176.178 176.300 0.013 0.000 1.116 35 D CA 1.122 55.129 54.000 0.012 0.000 0.998 35 D CB -1.053 39.753 40.800 0.011 0.000 1.124 35 D HN 0.595 nan 8.370 nan 0.000 0.413 36 E N 0.777 120.986 120.200 0.015 0.000 2.392 36 E HA 0.294 4.650 4.350 0.010 0.000 0.259 36 E C 0.396 177.005 176.600 0.015 0.000 1.108 36 E CA -0.330 56.079 56.400 0.016 0.000 0.916 36 E CB 0.589 30.301 29.700 0.019 0.000 0.989 36 E HN 0.311 nan 8.360 nan 0.000 0.432 37 D N 0.598 121.007 120.400 0.015 0.000 2.384 37 D HA -0.091 4.554 4.640 0.010 0.000 0.244 37 D C 0.867 177.176 176.300 0.014 0.000 1.251 37 D CA -0.221 53.788 54.000 0.014 0.000 0.961 37 D CB 0.529 41.337 40.800 0.013 0.000 1.116 37 D HN 0.393 nan 8.370 nan 0.000 0.484 38 E N -0.326 119.882 120.200 0.013 0.000 2.023 38 E HA -0.245 4.110 4.350 0.010 0.000 0.196 38 E C 1.554 178.161 176.600 0.012 0.000 1.003 38 E CA 1.105 57.512 56.400 0.011 0.000 0.809 38 E CB -0.004 29.701 29.700 0.007 0.000 0.755 38 E HN 0.500 nan 8.360 nan 0.000 0.449 39 E N -0.108 120.100 120.200 0.014 0.000 2.118 39 E HA -0.146 4.210 4.350 0.010 0.000 0.195 39 E C 2.124 178.736 176.600 0.020 0.000 0.992 39 E CA 1.417 57.828 56.400 0.017 0.000 0.804 39 E CB -0.371 29.343 29.700 0.023 0.000 0.741 39 E HN 0.300 nan 8.360 nan 0.000 0.458 40 T N 1.010 115.576 114.554 0.020 0.000 2.777 40 T HA -0.172 4.184 4.350 0.010 0.000 0.266 40 T C 1.965 176.680 174.700 0.026 0.000 1.040 40 T CA 1.470 63.583 62.100 0.022 0.000 1.141 40 T CB -0.098 68.782 68.868 0.021 0.000 0.868 40 T HN 0.191 nan 8.240 nan 0.000 0.444 41 Q N 0.056 119.871 119.800 0.025 0.000 2.046 41 Q HA -0.051 4.295 4.340 0.010 0.000 0.200 41 Q C 2.242 178.260 176.000 0.030 0.000 0.975 41 Q CA 1.041 56.861 55.803 0.029 0.000 0.836 41 Q CB -0.287 28.465 28.738 0.022 0.000 0.896 41 Q HN 0.331 nan 8.270 nan 0.000 0.428 42 L N 0.655 121.891 121.223 0.021 0.000 2.043 42 L HA -0.069 4.277 4.340 0.010 0.000 0.212 42 L C 0.941 177.825 176.870 0.024 0.000 1.075 42 L CA 1.663 56.514 54.840 0.018 0.000 0.752 42 L CB -1.001 41.061 42.059 0.006 0.000 0.891 42 L HN 0.249 nan 8.230 nan 0.000 0.432 47 L N 1.275 122.462 121.223 -0.060 0.000 2.017 47 L HA 0.179 4.524 4.340 0.010 0.000 0.208 47 L C 2.343 179.091 176.870 -0.204 0.000 1.073 47 L CA 2.813 57.555 54.840 -0.164 0.000 0.745 47 L CB -0.823 41.070 42.059 -0.276 0.000 0.894 47 L HN 0.416 nan 8.230 nan 0.000 0.432 48 H N -1.278 117.793 119.070 0.003 0.000 2.436 48 H HA 0.112 4.673 4.556 0.009 0.000 0.294 48 H C 2.111 177.433 175.328 -0.010 0.000 1.048 48 H CA 0.932 56.978 56.048 -0.004 0.000 1.353 48 H CB -0.401 29.359 29.762 -0.003 0.000 1.414 48 H HN 0.466 nan 8.280 nan 0.000 0.536 49 G N 0.511 109.362 108.800 0.086 0.000 2.442 49 G HA2 -0.287 3.679 3.960 0.010 0.000 0.219 49 G HA3 -0.287 3.679 3.960 0.010 0.000 0.219 49 G C 1.885 176.795 174.900 0.017 0.000 1.141 49 G CA 0.813 45.936 45.100 0.038 0.000 0.763 49 G HN 0.498 nan 8.290 nan 0.000 0.554 50 A N 0.338 123.165 122.820 0.012 0.000 1.930 50 A HA -0.051 4.275 4.320 0.010 0.000 0.217 50 A C 2.327 179.910 177.584 -0.002 0.000 1.175 50 A CA 1.893 53.936 52.037 0.009 0.000 0.627 50 A CB -0.375 18.625 19.000 0.001 0.000 0.815 50 A HN 0.445 nan 8.150 nan 0.000 0.443 51 Q N -1.025 118.773 119.800 -0.003 0.000 2.084 51 Q HA -0.141 4.205 4.340 0.010 0.000 0.202 51 Q C 2.085 178.080 176.000 -0.009 0.000 0.978 51 Q CA 1.470 57.274 55.803 0.001 0.000 0.844 51 Q CB -0.348 28.405 28.738 0.024 0.000 0.898 51 Q HN 0.621 nan 8.270 nan 0.000 0.426 52 L N 0.574 121.790 121.223 -0.012 0.000 1.994 52 L HA -0.180 4.166 4.340 0.010 0.000 0.208 52 L C 2.084 178.899 176.870 -0.092 0.000 1.071 52 L CA 1.488 56.294 54.840 -0.057 0.000 0.745 52 L CB -0.677 41.345 42.059 -0.061 0.000 0.892 52 L HN 0.267 nan 8.230 nan 0.000 0.431 53 L N -0.216 120.967 121.223 -0.067 0.000 2.012 53 L HA -0.245 4.101 4.340 0.010 0.000 0.210 53 L C 2.098 178.937 176.870 -0.051 0.000 1.073 53 L CA 2.369 57.167 54.840 -0.070 0.000 0.748 53 L CB -1.079 40.967 42.059 -0.022 0.000 0.891 53 L HN 0.461 nan 8.230 nan 0.000 0.431 54 D N -0.964 119.422 120.400 -0.024 0.000 2.144 54 D HA -0.174 4.472 4.640 0.010 0.000 0.199 54 D C 2.252 178.538 176.300 -0.023 0.000 0.984 54 D CA 1.161 55.154 54.000 -0.012 0.000 0.834 54 D CB 0.052 40.850 40.800 -0.004 0.000 0.955 54 D HN 0.353 nan 8.370 nan 0.000 0.465 55 R N -0.334 120.142 120.500 -0.040 0.000 2.075 55 R HA -0.017 4.329 4.340 0.010 0.000 0.232 55 R C 2.307 178.572 176.300 -0.060 0.000 1.126 55 R CA 0.759 56.832 56.100 -0.044 0.000 0.963 55 R CB -0.305 29.964 30.300 -0.053 0.000 0.858 55 R HN 0.304 nan 8.270 nan 0.000 0.435 56 L N 1.108 122.260 121.223 -0.118 0.000 2.395 56 L HA 0.045 4.390 4.340 0.010 0.000 0.218 56 L C 0.849 177.710 176.870 -0.015 0.000 1.130 56 L CA 0.018 54.761 54.840 -0.162 0.000 0.826 56 L CB -0.251 41.508 42.059 -0.501 0.000 0.941 56 L HN 0.085 nan 8.230 nan 0.000 0.451 57 L N 0.644 121.864 121.223 -0.005 0.000 2.485 57 L HA 0.000 4.346 4.340 0.010 0.000 0.275 57 L C 0.221 177.121 176.870 0.050 0.000 1.207 57 L CA 0.615 55.476 54.840 0.035 0.000 0.855 57 L CB 0.331 42.406 42.059 0.027 0.000 1.114 57 L HN 0.142 nan 8.230 nan 0.000 0.485 58 E N 3.352 123.589 120.200 0.062 0.000 2.277 58 E HA 0.375 4.731 4.350 0.010 0.000 0.266 58 E C -2.411 174.216 176.600 0.045 0.000 0.901 58 E CA -2.201 54.231 56.400 0.053 0.000 0.782 58 E CB 1.478 31.213 29.700 0.060 0.000 1.228 58 E HN 0.309 nan 8.360 nan 0.000 0.424 59 P HA -0.076 nan 4.420 nan 0.000 0.261 59 P C 0.554 177.879 177.300 0.042 0.000 1.173 59 P CA 1.264 64.385 63.100 0.036 0.000 0.760 59 P CB 0.283 32.001 31.700 0.030 0.000 0.783 60 G N 2.015 110.842 108.800 0.046 0.000 2.184 60 G HA2 -0.239 3.726 3.960 0.010 0.000 0.264 60 G HA3 -0.239 3.726 3.960 0.010 0.000 0.264 60 G C 0.042 174.981 174.900 0.064 0.000 0.975 60 G CA -0.189 44.944 45.100 0.056 0.000 0.642 60 G HN 0.498 nan 8.290 nan 0.000 0.536 61 D N 0.289 120.725 120.400 0.060 0.000 2.493 61 D HA 0.237 4.883 4.640 0.010 0.000 0.240 61 D C 1.183 177.526 176.300 0.072 0.000 1.142 61 D CA 0.332 54.370 54.000 0.063 0.000 0.872 61 D CB 0.427 41.261 40.800 0.058 0.000 1.173 61 D HN 0.370 nan 8.370 nan 0.000 0.467 62 I N 2.739 123.358 120.570 0.081 0.000 2.301 62 I HA 0.076 4.252 4.170 0.010 0.000 0.292 62 I C -0.173 175.975 176.117 0.052 0.000 1.046 62 I CA -0.611 60.743 61.300 0.089 0.000 1.282 62 I CB 0.832 38.928 38.000 0.160 0.000 1.409 62 I HN -0.083 nan 8.210 nan 0.000 0.484 63 V N 5.930 125.867 119.914 0.038 0.000 2.347 63 V HA 0.516 4.642 4.120 0.010 0.000 0.280 63 V C 0.662 176.687 176.094 -0.115 0.000 1.021 63 V CA -0.572 61.691 62.300 -0.063 0.000 0.847 63 V CB 1.202 33.013 31.823 -0.019 0.000 0.990 63 V HN 0.860 nan 8.190 nan 0.000 0.444 64 G N 3.519 112.171 108.800 -0.248 0.000 2.356 64 G HA2 0.704 4.670 3.960 0.010 0.000 0.322 64 G HA3 0.704 4.670 3.960 0.010 0.000 0.322 64 G C -1.269 173.386 174.900 -0.409 0.000 1.125 64 G CA -0.311 44.697 45.100 -0.154 0.000 0.885 64 G HN 0.424 nan 8.290 nan 0.000 0.467 65 F N 0.670 120.619 119.950 -0.002 0.000 2.540 65 F HA 0.559 5.091 4.527 0.009 0.000 0.317 65 F C 0.693 176.467 175.800 -0.045 0.000 1.104 65 F CA -0.614 57.384 58.000 -0.004 0.000 0.913 65 F CB 2.633 41.660 39.000 0.044 0.000 1.170 65 F HN 0.500 nan 8.300 nan 0.000 0.450 66 S N 1.847 117.585 115.700 0.064 0.000 2.694 66 S HA 0.548 5.024 4.470 0.010 0.000 0.278 66 S C -0.885 173.781 174.600 0.110 0.000 1.152 66 S CA -0.553 57.601 58.200 -0.076 0.000 1.010 66 S CB 0.530 63.595 63.200 -0.225 0.000 1.104 66 S HN 0.527 nan 8.310 nan 0.000 0.547 67 W N 0.054 121.379 121.300 0.042 0.000 2.353 67 W HA 0.824 5.490 4.660 0.011 0.000 0.377 67 W C 0.230 176.758 176.519 0.016 0.000 1.375 67 W CA -0.638 56.740 57.345 0.055 0.000 1.503 67 W CB -0.994 28.484 29.460 0.029 0.000 1.345 67 W HN 1.124 nan 8.180 nan 0.000 0.683 68 G N -0.155 108.880 108.800 0.391 0.000 2.497 68 G HA2 -0.146 3.819 3.960 0.010 0.000 0.686 68 G HA3 -0.146 3.819 3.960 0.010 0.000 0.686 68 G C 0.287 175.128 174.900 -0.099 0.000 1.288 68 G CA -0.440 44.728 45.100 0.113 0.000 0.899 68 G HN 0.765 nan 8.290 nan 0.000 0.608 69 R N 0.352 120.575 120.500 -0.463 0.000 2.092 69 R HA 0.110 4.456 4.340 0.010 0.000 0.231 69 R C 3.098 179.291 176.300 -0.177 0.000 1.119 69 R CA 2.090 57.817 56.100 -0.623 0.000 0.970 69 R CB -0.307 29.573 30.300 -0.700 0.000 0.864 69 R HN 0.795 nan 8.270 nan 0.000 0.440 70 A N 0.899 123.661 122.820 -0.098 0.000 1.873 70 A HA -0.078 4.247 4.320 0.010 0.000 0.215 70 A C 2.372 179.972 177.584 0.028 0.000 1.186 70 A CA 1.201 53.223 52.037 -0.026 0.000 0.616 70 A CB -0.523 18.465 19.000 -0.019 0.000 0.823 70 A HN 0.099 nan 8.150 nan 0.000 0.442 71 V N -0.199 119.751 119.914 0.060 0.000 2.407 71 V HA -0.212 3.914 4.120 0.010 0.000 0.248 71 V C 2.791 178.968 176.094 0.139 0.000 1.055 71 V CA 2.248 64.621 62.300 0.121 0.000 1.049 71 V CB -0.751 31.176 31.823 0.173 0.000 0.662 71 V HN 0.658 nan 8.190 nan 0.000 0.455 72 S N -0.067 115.713 115.700 0.134 0.000 2.356 72 S HA -0.200 4.276 4.470 0.010 0.000 0.223 72 S C 2.208 176.880 174.600 0.119 0.000 1.032 72 S CA 1.599 59.900 58.200 0.168 0.000 1.005 72 S CB -0.366 63.023 63.200 0.315 0.000 0.867 72 S HN 0.624 nan 8.310 nan 0.000 0.449 73 A N 1.446 124.318 122.820 0.087 0.000 1.917 73 A HA -0.106 4.220 4.320 0.010 0.000 0.219 73 A C 2.266 179.881 177.584 0.052 0.000 1.182 73 A CA 1.832 53.906 52.037 0.061 0.000 0.633 73 A CB -0.964 18.058 19.000 0.037 0.000 0.819 73 A HN 0.618 nan 8.150 nan 0.000 0.448 74 L N -0.523 120.738 121.223 0.063 0.000 2.005 74 L HA -0.127 4.219 4.340 0.010 0.000 0.207 74 L C 2.480 179.392 176.870 0.070 0.000 1.072 74 L CA 1.536 56.414 54.840 0.064 0.000 0.744 74 L CB -0.249 41.860 42.059 0.084 0.000 0.895 74 L HN 0.223 nan 8.230 nan 0.000 0.433 75 V N 0.334 120.303 119.914 0.091 0.000 2.287 75 V HA -0.329 3.796 4.120 0.010 0.000 0.248 75 V C 2.360 178.465 176.094 0.019 0.000 1.053 75 V CA 2.282 64.614 62.300 0.054 0.000 1.027 75 V CB -0.712 31.115 31.823 0.006 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 E N 0.241 120.458 120.200 0.029 0.000 2.219 76 E HA -0.204 4.151 4.350 0.010 0.000 0.198 76 E C 1.481 178.083 176.600 0.004 0.000 0.998 76 E CA 1.244 57.654 56.400 0.017 0.000 0.818 76 E CB -0.209 29.511 29.700 0.034 0.000 0.741 76 E HN 0.617 nan 8.360 nan 0.000 0.477 77 N N 0.351 119.054 118.700 0.005 0.000 2.230 77 N HA 0.093 4.839 4.740 0.010 0.000 0.202 77 N C -0.176 175.326 175.510 -0.013 0.000 1.119 77 N CA -0.018 53.025 53.050 -0.012 0.000 0.851 77 N CB 0.593 39.064 38.487 -0.026 0.000 0.990 77 N HN 0.100 nan 8.380 nan 0.000 0.497 78 L N 2.643 123.866 121.223 -0.000 0.000 2.525 78 L HA 0.085 4.431 4.340 0.010 0.000 0.278 78 L C -1.924 174.939 176.870 -0.012 0.000 1.218 78 L CA -1.155 53.686 54.840 0.001 0.000 0.878 78 L CB -0.152 41.915 42.059 0.013 0.000 1.127 78 L HN -0.164 nan 8.230 nan 0.000 0.492 79 P HA 0.008 nan 4.420 nan 0.000 0.268 79 P C -0.896 176.394 177.300 -0.016 0.000 1.204 79 P CA -0.427 62.663 63.100 -0.015 0.000 0.768 79 P CB 0.518 32.210 31.700 -0.012 0.000 0.842 80 Q N 2.769 122.557 119.800 -0.020 0.000 2.281 80 Q HA 0.401 4.747 4.340 0.010 0.000 0.267 80 Q C -0.526 175.462 176.000 -0.019 0.000 1.053 80 Q CA -0.170 55.619 55.803 -0.024 0.000 0.905 80 Q CB -0.146 28.576 28.738 -0.027 0.000 1.195 80 Q HN 0.545 nan 8.270 nan 0.000 0.398 81 A N 3.426 126.235 122.820 -0.019 0.000 2.440 81 A HA 0.467 4.793 4.320 0.010 0.000 0.251 81 A C 1.074 178.649 177.584 -0.015 0.000 1.089 81 A CA 0.206 52.235 52.037 -0.013 0.000 0.779 81 A CB 0.428 19.422 19.000 -0.010 0.000 1.022 81 A HN 1.005 nan 8.150 nan 0.000 0.492 82 G N 0.500 109.294 108.800 -0.010 0.000 2.453 82 G HA2 0.251 4.217 3.960 0.010 0.000 0.215 82 G HA3 0.251 4.217 3.960 0.010 0.000 0.215 82 G C 0.579 175.474 174.900 -0.008 0.000 1.147 82 G CA 0.582 45.676 45.100 -0.009 0.000 0.802 82 G HN 0.641 nan 8.290 nan 0.000 0.535 83 Q N -0.226 119.571 119.800 -0.005 0.000 2.365 83 Q HA 0.580 4.925 4.340 0.010 0.000 0.269 83 Q C -0.254 175.746 176.000 -0.001 0.000 1.061 83 Q CA -0.434 55.368 55.803 -0.002 0.000 0.816 83 Q CB 2.015 30.754 28.738 0.002 0.000 1.325 83 Q HN 0.106 nan 8.270 nan 0.000 0.446 84 S N 1.337 117.037 115.700 0.000 0.000 2.562 84 S HA 0.169 4.645 4.470 0.010 0.000 0.281 84 S C 0.103 174.709 174.600 0.011 0.000 1.333 84 S CA 0.047 58.249 58.200 0.003 0.000 1.052 84 S CB 0.377 63.579 63.200 0.004 0.000 0.884 84 S HN 0.588 nan 8.310 nan 0.000 0.506 85 R N 1.876 122.386 120.500 0.016 0.000 2.633 85 R HA 0.166 4.512 4.340 0.010 0.000 0.348 85 R C -0.250 176.068 176.300 0.029 0.000 1.100 85 R CA -0.153 55.961 56.100 0.022 0.000 1.068 85 R CB 0.071 30.386 30.300 0.024 0.000 1.351 85 R HN 0.693 nan 8.270 nan 0.000 0.575 86 Q N -0.006 119.811 119.800 0.028 0.000 2.435 86 Q HA -0.208 4.138 4.340 0.010 0.000 0.286 86 Q C -0.752 175.275 176.000 0.046 0.000 1.229 86 Q CA 0.859 56.684 55.803 0.037 0.000 0.884 86 Q CB -1.751 27.012 28.738 0.041 0.000 1.245 86 Q HN 0.440 nan 8.270 nan 0.000 0.488 87 L N -0.011 121.236 121.223 0.041 0.000 2.417 87 L HA 0.401 4.747 4.340 0.010 0.000 0.268 87 L C 0.601 177.502 176.870 0.052 0.000 1.158 87 L CA -0.248 54.623 54.840 0.051 0.000 0.819 87 L CB 0.559 42.650 42.059 0.053 0.000 1.112 87 L HN 0.177 nan 8.230 nan 0.000 0.458 88 I N 1.570 122.177 120.570 0.062 0.000 2.418 88 I HA 0.276 4.452 4.170 0.010 0.000 0.287 88 I C -0.722 175.424 176.117 0.048 0.000 1.008 88 I CA -0.322 61.003 61.300 0.043 0.000 1.104 88 I CB 1.754 39.778 38.000 0.039 0.000 1.264 88 I HN 0.566 nan 8.210 nan 0.000 0.438 89 C N 6.422 125.760 119.300 0.063 0.000 2.341 89 C HA 0.771 5.237 4.460 0.010 0.000 0.338 89 C C 0.228 175.303 174.990 0.142 0.000 1.257 89 C CA -0.629 58.501 59.018 0.188 0.000 1.883 89 C CB 0.810 28.671 27.740 0.201 0.000 2.334 89 C HN 0.595 nan 8.230 nan 0.000 0.524 90 V N 1.015 121.075 119.914 0.244 0.000 2.971 90 V HA 0.728 4.853 4.120 0.010 0.000 0.309 90 V C -3.097 173.201 176.094 0.341 0.000 1.130 90 V CA -2.449 59.986 62.300 0.224 0.000 0.964 90 V CB 1.753 33.659 31.823 0.137 0.000 1.029 90 V HN 0.627 nan 8.190 nan 0.000 0.427 91 P HA 0.426 nan 4.420 nan 0.000 0.275 91 P C 0.468 177.970 177.300 0.337 0.000 1.227 91 P CA -0.101 63.185 63.100 0.309 0.000 0.781 91 P CB 0.529 32.393 31.700 0.273 0.000 0.906 92 I N 0.431 121.019 120.570 0.029 0.000 3.889 92 I HA 0.508 4.684 4.170 0.010 0.000 0.332 92 I C 0.260 176.033 176.117 -0.574 0.000 1.493 92 I CA 0.003 61.016 61.300 -0.479 0.000 1.158 92 I CB -0.060 37.568 38.000 -0.621 0.000 1.117 92 I HN 0.142 nan 8.210 nan 0.000 0.411 93 I N 0.093 120.582 120.570 -0.134 0.000 2.918 93 I HA 0.700 4.876 4.170 0.010 0.000 0.301 93 I C 0.506 176.733 176.117 0.183 0.000 1.312 93 I CA -0.711 60.534 61.300 -0.093 0.000 1.007 93 I CB 2.062 39.769 38.000 -0.488 0.000 1.281 93 I HN 0.070 nan 8.210 nan 0.000 0.440 94 G N 2.797 111.801 108.800 0.340 0.000 2.653 94 G HA2 0.452 4.418 3.960 0.010 0.000 0.265 94 G HA3 0.452 4.418 3.960 0.010 0.000 0.265 94 G C 0.145 175.229 174.900 0.306 0.000 1.237 94 G CA -0.043 45.217 45.100 0.266 0.000 0.946 94 G HN 0.917 nan 8.290 nan 0.000 0.522 95 G N -1.036 107.894 108.800 0.216 0.000 2.594 95 G HA2 0.419 4.385 3.960 0.010 0.000 0.243 95 G HA3 0.419 4.385 3.960 0.010 0.000 0.243 95 G C -1.309 173.703 174.900 0.188 0.000 1.229 95 G CA -0.619 44.545 45.100 0.108 0.000 0.843 95 G HN 0.384 nan 8.290 nan 0.000 0.578 96 P HA 0.084 nan 4.420 nan 0.000 0.249 96 P C 0.284 177.478 177.300 -0.176 0.000 1.229 96 P CA -0.009 62.903 63.100 -0.313 0.000 0.788 96 P CB 0.389 31.678 31.700 -0.685 0.000 1.072 97 S N -0.420 115.246 115.700 -0.057 0.000 3.550 97 S HA -0.105 4.370 4.470 0.010 0.000 0.372 97 S C 1.308 175.853 174.600 -0.092 0.000 0.966 97 S CA 0.888 59.069 58.200 -0.032 0.000 1.229 97 S CB -2.167 61.031 63.200 -0.004 0.000 0.917 97 S HN 0.682 nan 8.310 nan 0.000 0.496 98 G N 0.296 109.043 108.800 -0.089 0.000 2.184 98 G HA2 -0.355 3.611 3.960 0.010 0.000 0.264 98 G HA3 -0.355 3.611 3.960 0.010 0.000 0.264 98 G C 0.694 175.499 174.900 -0.159 0.000 0.975 98 G CA 0.708 45.754 45.100 -0.090 0.000 0.642 98 G HN 0.554 nan 8.290 nan 0.000 0.536 99 K N -0.497 119.740 120.400 -0.271 0.000 2.459 99 K HA 0.321 4.647 4.320 0.010 0.000 0.193 99 K C 1.085 177.552 176.600 -0.222 0.000 1.030 99 K CA 0.486 56.535 56.287 -0.396 0.000 1.026 99 K CB 0.256 32.200 32.500 -0.926 0.000 0.809 99 K HN 0.519 nan 8.250 nan 0.000 0.504 100 L N 1.120 122.241 121.223 -0.169 0.000 2.354 100 L HA 0.267 4.613 4.340 0.010 0.000 0.264 100 L C 0.013 176.870 176.870 -0.022 0.000 1.008 100 L CA -0.986 53.814 54.840 -0.066 0.000 0.819 100 L CB 2.233 44.204 42.059 -0.146 0.000 1.339 100 L HN -0.021 nan 8.230 nan 0.000 0.420 101 E N 0.560 120.780 120.200 0.033 0.000 2.437 101 E HA -0.006 4.350 4.350 0.010 0.000 0.263 101 E C 0.543 177.113 176.600 -0.050 0.000 1.030 101 E CA -0.118 56.263 56.400 -0.032 0.000 0.934 101 E CB 0.609 30.249 29.700 -0.100 0.000 0.943 101 E HN 0.541 nan 8.360 nan 0.000 0.444 102 S N 1.869 117.538 115.700 -0.052 0.000 2.402 102 S HA -0.253 4.222 4.470 0.010 0.000 0.233 102 S C 1.792 176.351 174.600 -0.068 0.000 1.030 102 S CA 1.496 59.685 58.200 -0.017 0.000 1.003 102 S CB -0.197 62.970 63.200 -0.054 0.000 0.813 102 S HN 0.518 nan 8.310 nan 0.000 0.477 103 R N 0.040 120.395 120.500 -0.242 0.000 2.159 103 R HA -0.130 4.216 4.340 0.010 0.000 0.237 103 R C 0.704 176.831 176.300 -0.289 0.000 1.131 103 R CA 1.335 57.218 56.100 -0.361 0.000 0.982 103 R CB -0.139 29.787 30.300 -0.623 0.000 0.868 103 R HN 0.445 nan 8.270 nan 0.000 0.453 104 Y N -1.178 119.157 120.300 0.059 0.000 2.531 104 Y HA 0.215 4.770 4.550 0.009 0.000 0.249 104 Y C 0.174 176.146 175.900 0.119 0.000 1.168 104 Y CA -0.976 57.166 58.100 0.070 0.000 1.226 104 Y CB -0.420 38.051 38.460 0.018 0.000 1.177 104 Y HN 0.039 nan 8.280 nan 0.000 0.527 105 H N 0.898 120.042 119.070 0.122 0.000 3.001 105 H HA -0.033 4.528 4.556 0.009 0.000 0.334 105 H C 1.552 177.000 175.328 0.200 0.000 1.034 105 H CA 0.731 56.856 56.048 0.127 0.000 1.420 105 H CB 1.622 31.414 29.762 0.050 0.000 1.405 105 H HN 0.228 nan 8.280 nan 0.000 0.593 106 V N 5.439 125.622 119.914 0.448 0.000 2.380 106 V HA -0.317 3.808 4.120 0.010 0.000 0.251 106 V C 1.708 178.018 176.094 0.360 0.000 1.063 106 V CA 2.310 64.858 62.300 0.413 0.000 1.055 106 V CB -0.223 31.819 31.823 0.365 0.000 0.657 106 V HN 0.711 nan 8.190 nan 0.000 0.455 107 N N -0.240 118.758 118.700 0.496 0.000 2.188 107 N HA -0.112 4.634 4.740 0.010 0.000 0.184 107 N C 1.823 177.378 175.510 0.075 0.000 1.018 107 N CA 1.894 55.051 53.050 0.178 0.000 0.858 107 N CB -0.649 37.837 38.487 -0.001 0.000 0.989 107 N HN 0.532 nan 8.380 nan 0.000 0.426 108 T N 1.847 116.443 114.554 0.071 0.000 2.708 108 T HA -0.009 4.347 4.350 0.010 0.000 0.266 108 T C 2.092 176.826 174.700 0.057 0.000 1.037 108 T CA 0.713 62.836 62.100 0.039 0.000 1.146 108 T CB -0.192 68.699 68.868 0.038 0.000 0.865 108 T HN 0.147 nan 8.240 nan 0.000 0.435 109 L N 0.619 121.878 121.223 0.060 0.000 2.056 109 L HA -0.091 4.255 4.340 0.010 0.000 0.207 109 L C 2.943 179.635 176.870 -0.297 0.000 1.078 109 L CA 1.212 56.020 54.840 -0.054 0.000 0.749 109 L CB -1.233 40.849 42.059 0.038 0.000 0.901 109 L HN 0.286 nan 8.230 nan 0.000 0.433 110 T N -1.014 113.401 114.554 -0.231 0.000 2.708 110 T HA -0.268 4.088 4.350 0.010 0.000 0.266 110 T C 1.737 176.315 174.700 -0.203 0.000 1.037 110 T CA 1.634 63.533 62.100 -0.335 0.000 1.146 110 T CB -0.440 68.423 68.868 -0.007 0.000 0.865 110 T HN 0.276 nan 8.240 nan 0.000 0.435 111 Y N 1.612 121.808 120.300 -0.173 0.000 2.145 111 Y HA -0.149 4.407 4.550 0.010 0.000 0.286 111 Y C 2.899 178.710 175.900 -0.148 0.000 1.145 111 Y CA 1.552 59.569 58.100 -0.138 0.000 1.148 111 Y CB -0.699 37.699 38.460 -0.104 0.000 0.981 111 Y HN 0.175 nan 8.280 nan 0.000 0.507 112 S N -0.127 115.506 115.700 -0.113 0.000 2.382 112 S HA -0.185 4.291 4.470 0.010 0.000 0.228 112 S C 2.249 176.704 174.600 -0.241 0.000 1.027 112 S CA 1.209 59.300 58.200 -0.182 0.000 0.991 112 S CB -0.809 62.345 63.200 -0.077 0.000 0.823 112 S HN 0.613 nan 8.310 nan 0.000 0.469 113 A N 1.369 123.996 122.820 -0.322 0.000 1.902 113 A HA 0.184 4.510 4.320 0.010 0.000 0.217 113 A C 2.481 179.946 177.584 -0.198 0.000 1.181 113 A CA 1.857 53.708 52.037 -0.310 0.000 0.623 113 A CB -1.401 17.169 19.000 -0.716 0.000 0.818 113 A HN 0.786 nan 8.150 nan 0.000 0.443 114 A N -0.197 122.482 122.820 -0.235 0.000 1.933 114 A HA 0.157 4.482 4.320 0.010 0.000 0.218 114 A C 2.476 179.938 177.584 -0.204 0.000 1.175 114 A CA 2.062 53.991 52.037 -0.180 0.000 0.628 114 A CB -0.924 17.957 19.000 -0.198 0.000 0.814 114 A HN 1.022 nan 8.150 nan 0.000 0.444 115 A N -0.166 122.476 122.820 -0.296 0.000 1.873 115 A HA -0.147 4.179 4.320 0.010 0.000 0.215 115 A C 2.116 179.612 177.584 -0.147 0.000 1.186 115 A CA 1.793 53.678 52.037 -0.254 0.000 0.616 115 A CB -0.421 18.388 19.000 -0.319 0.000 0.823 115 A HN 0.520 nan 8.150 nan 0.000 0.442 116 K N -0.527 119.797 120.400 -0.126 0.000 2.148 116 K HA 0.049 4.374 4.320 0.010 0.000 0.204 116 K C 1.320 177.890 176.600 -0.050 0.000 1.050 116 K CA 1.085 57.327 56.287 -0.075 0.000 0.942 116 K CB -0.244 32.221 32.500 -0.060 0.000 0.724 116 K HN 0.451 nan 8.250 nan 0.000 0.446 117 L N 0.838 122.033 121.223 -0.047 0.000 2.591 117 L HA 0.071 4.416 4.340 0.010 0.000 0.228 117 L C -0.076 176.780 176.870 -0.024 0.000 1.133 117 L CA -0.052 54.779 54.840 -0.016 0.000 0.880 117 L CB -0.046 42.024 42.059 0.018 0.000 1.033 117 L HN 0.079 nan 8.230 nan 0.000 0.450 118 K N 0.895 121.265 120.400 -0.049 0.000 3.071 118 K HA -0.183 4.142 4.320 0.010 0.000 0.262 118 K C 0.456 177.034 176.600 -0.037 0.000 0.977 118 K CA 0.695 56.953 56.287 -0.048 0.000 0.721 118 K CB -1.883 30.599 32.500 -0.030 0.000 1.293 118 K HN 0.529 nan 8.250 nan 0.000 0.475 119 G N 0.600 109.372 108.800 -0.046 0.000 2.938 119 G HA2 0.536 4.502 3.960 0.010 0.000 0.258 119 G HA3 0.536 4.502 3.960 0.010 0.000 0.258 119 G C -0.356 174.508 174.900 -0.059 0.000 1.356 119 G CA -0.530 44.553 45.100 -0.029 0.000 1.052 119 G HN 0.284 nan 8.290 nan 0.000 0.550 120 E N -1.540 118.627 120.200 -0.054 0.000 2.222 120 E HA 0.630 4.986 4.350 0.010 0.000 0.267 120 E C -0.745 175.754 176.600 -0.169 0.000 0.963 120 E CA -0.788 55.543 56.400 -0.114 0.000 0.837 120 E CB 1.846 31.488 29.700 -0.096 0.000 1.183 120 E HN 0.486 nan 8.360 nan 0.000 0.403 121 S N 1.021 116.567 115.700 -0.256 0.000 2.542 121 S HA 0.411 4.886 4.470 0.010 0.000 0.293 121 S C -0.893 173.426 174.600 -0.468 0.000 1.089 121 S CA -1.001 57.066 58.200 -0.221 0.000 0.961 121 S CB 1.063 64.238 63.200 -0.042 0.000 1.062 121 S HN 0.587 nan 8.310 nan 0.000 0.483 122 H N 2.293 121.367 119.070 0.006 0.000 2.762 122 H HA 0.414 4.975 4.556 0.008 0.000 0.310 122 H C -0.616 174.767 175.328 0.092 0.000 1.004 122 H CA -0.442 55.635 56.048 0.048 0.000 1.267 122 H CB 0.969 30.733 29.762 0.004 0.000 1.437 122 H HN 0.498 nan 8.280 nan 0.000 0.498 123 L N 1.713 123.045 121.223 0.182 0.000 2.418 123 L HA 0.493 4.839 4.340 0.010 0.000 0.265 123 L C 0.805 177.805 176.870 0.217 0.000 1.143 123 L CA -0.899 54.032 54.840 0.152 0.000 0.809 123 L CB 0.833 42.931 42.059 0.065 0.000 1.124 123 L HN 0.502 nan 8.230 nan 0.000 0.456 124 A N 0.998 123.892 122.820 0.123 0.000 2.260 124 A HA 0.410 4.735 4.320 0.010 0.000 0.314 124 A C -0.596 176.964 177.584 -0.040 0.000 1.257 124 A CA -0.600 51.432 52.037 -0.007 0.000 0.871 124 A CB 0.196 18.959 19.000 -0.395 0.000 1.166 124 A HN 0.706 nan 8.150 nan 0.000 0.522 125 D N 2.859 123.395 120.400 0.226 0.000 3.163 125 D HA 0.397 5.043 4.640 0.010 0.000 0.284 125 D C -0.829 175.631 176.300 0.266 0.000 1.368 125 D CA 0.527 54.583 54.000 0.094 0.000 0.895 125 D CB -0.376 40.373 40.800 -0.085 0.000 1.061 125 D HN 0.453 nan 8.370 nan 0.000 0.496 126 F N -1.799 118.344 119.950 0.321 0.000 2.645 126 F HA 0.706 5.238 4.527 0.008 0.000 0.310 126 F C -3.054 172.912 175.800 0.276 0.000 1.102 126 F CA -2.846 55.319 58.000 0.276 0.000 0.952 126 F CB 0.813 40.004 39.000 0.317 0.000 1.326 126 F HN -0.331 nan 8.300 nan 0.000 0.456 127 P HA 0.358 nan 4.420 nan 0.000 0.281 127 P C 0.031 177.605 177.300 0.457 0.000 1.249 127 P CA -0.303 63.002 63.100 0.342 0.000 0.810 127 P CB 1.529 33.379 31.700 0.251 0.000 1.008 128 A N 1.785 124.865 122.820 0.432 0.000 1.968 128 A HA 0.026 4.352 4.320 0.010 0.000 0.217 128 A C 0.673 178.472 177.584 0.359 0.000 1.169 128 A CA 1.373 53.674 52.037 0.441 0.000 0.638 128 A CB -0.672 18.660 19.000 0.552 0.000 0.812 128 A HN 0.503 nan 8.150 nan 0.000 0.446 129 L N -0.450 120.964 121.223 0.318 0.000 2.438 129 L HA 0.679 5.025 4.340 0.010 0.000 0.270 129 L C -1.259 175.719 176.870 0.179 0.000 0.972 129 L CA -0.531 54.459 54.840 0.251 0.000 0.831 129 L CB 1.763 43.994 42.059 0.288 0.000 1.273 129 L HN 0.114 nan 8.230 nan 0.000 0.405 130 L N 3.322 124.628 121.223 0.139 0.000 2.313 130 L HA 0.569 4.915 4.340 0.010 0.000 0.268 130 L C 0.954 177.869 176.870 0.076 0.000 1.010 130 L CA -0.348 54.552 54.840 0.100 0.000 0.814 130 L CB 1.232 43.339 42.059 0.079 0.000 1.304 130 L HN 0.532 nan 8.230 nan 0.000 0.441 131 D N 0.146 120.580 120.400 0.057 0.000 2.144 131 D HA -0.065 4.581 4.640 0.010 0.000 0.200 131 D C 0.104 176.426 176.300 0.036 0.000 0.978 131 D CA 1.329 55.355 54.000 0.043 0.000 0.833 131 D CB -0.117 40.702 40.800 0.032 0.000 0.961 131 D HN 0.669 nan 8.370 nan 0.000 0.470 132 N N -2.199 116.520 118.700 0.032 0.000 2.610 132 N HA 0.220 4.966 4.740 0.010 0.000 0.264 132 N C -2.738 172.781 175.510 0.016 0.000 1.348 132 N CA -1.312 51.751 53.050 0.022 0.000 0.819 132 N CB 1.558 40.054 38.487 0.015 0.000 1.521 132 N HN -0.383 nan 8.380 nan 0.000 0.497 133 P HA 0.028 nan 4.420 nan 0.000 0.219 133 P C 1.168 178.460 177.300 -0.014 0.000 1.150 133 P CA 0.895 63.995 63.100 -0.001 0.000 0.814 133 P CB 0.260 31.960 31.700 -0.000 0.000 0.787 134 L N -1.025 120.192 121.223 -0.010 0.000 1.989 134 L HA -0.178 4.167 4.340 0.010 0.000 0.211 134 L C 2.502 179.358 176.870 -0.022 0.000 1.071 134 L CA 1.624 56.455 54.840 -0.015 0.000 0.749 134 L CB -1.107 40.948 42.059 -0.007 0.000 0.890 134 L HN -0.112 nan 8.230 nan 0.000 0.431 135 I N -0.035 120.528 120.570 -0.011 0.000 2.286 135 I HA -0.262 3.914 4.170 0.010 0.000 0.248 135 I C 2.823 178.918 176.117 -0.036 0.000 1.115 135 I CA 1.340 62.634 61.300 -0.011 0.000 1.392 135 I CB -0.300 37.707 38.000 0.011 0.000 1.065 135 I HN 0.332 nan 8.210 nan 0.000 0.418 136 R N 1.184 121.660 120.500 -0.040 0.000 2.090 136 R HA -0.069 4.276 4.340 0.010 0.000 0.228 136 R C 1.602 177.804 176.300 -0.163 0.000 1.110 136 R CA 1.813 57.864 56.100 -0.081 0.000 0.973 136 R CB -0.943 29.336 30.300 -0.035 0.000 0.869 136 R HN 0.324 nan 8.270 nan 0.000 0.440 137 N N 0.003 118.633 118.700 -0.117 0.000 2.188 137 N HA -0.059 4.687 4.740 0.010 0.000 0.184 137 N C 1.801 177.226 175.510 -0.143 0.000 1.018 137 N CA 1.183 54.152 53.050 -0.134 0.000 0.858 137 N CB -0.240 38.200 38.487 -0.078 0.000 0.989 137 N HN 0.480 nan 8.380 nan 0.000 0.426 138 G N 1.266 110.005 108.800 -0.102 0.000 2.418 138 G HA2 -0.083 3.883 3.960 0.010 0.000 0.217 138 G HA3 -0.083 3.883 3.960 0.010 0.000 0.217 138 G C 0.828 175.662 174.900 -0.109 0.000 1.158 138 G CA 0.293 45.344 45.100 -0.080 0.000 0.771 138 G HN 0.118 nan 8.290 nan 0.000 0.545 142 S N -0.307 115.401 115.700 0.014 0.000 2.592 142 S HA 0.257 4.732 4.470 0.010 0.000 0.271 142 S C 1.083 175.739 174.600 0.093 0.000 1.326 142 S CA -0.147 58.092 58.200 0.065 0.000 1.024 142 S CB 2.182 65.441 63.200 0.099 0.000 0.921 142 S HN 0.241 nan 8.310 nan 0.000 0.527 143 Q N 0.360 120.211 119.800 0.087 0.000 2.084 143 Q HA -0.234 4.112 4.340 0.010 0.000 0.202 143 Q C 1.920 177.972 176.000 0.087 0.000 0.978 143 Q CA 2.103 57.946 55.803 0.067 0.000 0.844 143 Q CB -0.362 28.414 28.738 0.064 0.000 0.898 143 Q HN 1.024 nan 8.270 nan 0.000 0.426 144 H N -0.580 118.533 119.070 0.072 0.000 2.321 144 H HA -0.184 4.378 4.556 0.010 0.000 0.300 144 H C 1.600 176.984 175.328 0.093 0.000 1.087 144 H CA 2.124 58.234 56.048 0.104 0.000 1.319 144 H CB -0.526 29.338 29.762 0.170 0.000 1.379 144 H HN 0.364 nan 8.280 nan 0.000 0.501 145 F N 1.273 121.119 119.950 -0.173 0.000 2.146 145 F HA -0.054 4.480 4.527 0.012 0.000 0.298 145 F C 2.175 177.740 175.800 -0.391 0.000 1.096 145 F CA 1.455 59.208 58.000 -0.411 0.000 1.275 145 F CB -0.161 38.544 39.000 -0.492 0.000 1.008 145 F HN 0.062 nan 8.300 nan 0.000 0.480 146 K N -0.372 119.944 120.400 -0.139 0.000 2.063 146 K HA -0.154 4.172 4.320 0.010 0.000 0.208 146 K C 1.975 178.354 176.600 -0.370 0.000 1.048 146 K CA 2.001 58.154 56.287 -0.223 0.000 0.928 146 K CB -0.608 31.846 32.500 -0.078 0.000 0.713 146 K HN 0.252 nan 8.250 nan 0.000 0.442 147 T N 1.843 116.215 114.554 -0.304 0.000 2.684 147 T HA -0.117 4.239 4.350 0.010 0.000 0.267 147 T C 1.823 176.285 174.700 -0.398 0.000 1.036 147 T CA 1.131 63.045 62.100 -0.311 0.000 1.148 147 T CB -0.101 68.669 68.868 -0.164 0.000 0.863 147 T HN 0.067 nan 8.240 nan 0.000 0.436 148 I N 1.240 121.526 120.570 -0.473 0.000 2.252 148 I HA -0.086 4.090 4.170 0.010 0.000 0.245 148 I C 2.685 178.211 176.117 -0.985 0.000 1.102 148 I CA 1.147 62.152 61.300 -0.492 0.000 1.385 148 I CB -1.468 36.231 38.000 -0.502 0.000 1.064 148 I HN 0.246 nan 8.210 nan 0.000 0.414 149 S N 0.668 115.578 115.700 -1.317 0.000 2.447 149 S HA -0.026 4.449 4.470 0.010 0.000 0.233 149 S C 2.178 176.435 174.600 -0.571 0.000 1.006 149 S CA 1.076 58.476 58.200 -1.333 0.000 0.957 149 S CB -0.096 62.360 63.200 -1.240 0.000 0.773 149 S HN 0.461 nan 8.310 nan 0.000 0.507 150 A N 0.035 122.563 122.820 -0.486 0.000 1.933 150 A HA -0.006 4.320 4.320 0.010 0.000 0.218 150 A C 1.816 179.238 177.584 -0.270 0.000 1.175 150 A CA 1.368 53.196 52.037 -0.347 0.000 0.628 150 A CB -0.904 17.847 19.000 -0.415 0.000 0.814 150 A HN 0.662 nan 8.150 nan 0.000 0.444 151 Y N -1.535 118.661 120.300 -0.173 0.000 2.242 151 Y HA -0.202 4.352 4.550 0.005 0.000 0.291 151 Y C 2.213 178.201 175.900 0.146 0.000 1.137 151 Y CA 0.949 59.040 58.100 -0.016 0.000 1.181 151 Y CB -0.476 37.992 38.460 0.015 0.000 0.989 151 Y HN 0.470 nan 8.280 nan 0.000 0.527 152 W N 0.403 121.745 121.300 0.070 0.000 2.374 152 W HA -0.152 4.512 4.660 0.007 0.000 0.288 152 W C 1.648 178.167 176.519 0.000 0.000 1.218 152 W CA 0.776 58.134 57.345 0.021 0.000 1.245 152 W CB -1.129 28.321 29.460 -0.016 0.000 1.126 152 W HN 0.132 nan 8.180 nan 0.000 0.545 153 D N -0.815 119.696 120.400 0.184 0.000 2.264 153 D HA -0.090 4.556 4.640 0.010 0.000 0.208 153 D C 0.425 176.764 176.300 0.065 0.000 0.966 153 D CA 1.084 55.138 54.000 0.091 0.000 0.864 153 D CB -0.196 40.614 40.800 0.018 0.000 0.933 153 D HN 0.130 nan 8.370 nan 0.000 0.499 154 N N 0.618 119.364 118.700 0.077 0.000 2.679 154 N HA 0.108 4.854 4.740 0.010 0.000 0.302 154 N C -0.791 174.777 175.510 0.096 0.000 1.941 154 N CA -0.330 52.757 53.050 0.062 0.000 0.875 154 N CB 1.131 39.637 38.487 0.032 0.000 1.278 154 N HN 0.051 nan 8.380 nan 0.000 0.490 155 L N 0.812 122.096 121.223 0.102 0.000 2.397 155 L HA 0.235 4.581 4.340 0.010 0.000 0.271 155 L C 1.187 178.084 176.870 0.045 0.000 1.148 155 L CA 0.650 55.546 54.840 0.093 0.000 0.825 155 L CB 0.823 42.928 42.059 0.076 0.000 1.117 155 L HN 0.177 nan 8.230 nan 0.000 0.456 156 D N 3.613 124.038 120.400 0.041 0.000 2.431 156 D HA 0.243 4.889 4.640 0.010 0.000 0.235 156 D C 0.053 176.366 176.300 0.022 0.000 0.980 156 D CA 1.017 55.032 54.000 0.026 0.000 0.912 156 D CB 0.845 41.671 40.800 0.043 0.000 1.056 156 D HN 0.288 nan 8.370 nan 0.000 0.494 157 I N 0.645 121.219 120.570 0.006 0.000 2.656 157 I HA 0.460 4.636 4.170 0.010 0.000 0.292 157 I C -1.091 174.960 176.117 -0.110 0.000 1.144 157 I CA -0.870 60.426 61.300 -0.005 0.000 1.038 157 I CB 2.452 40.460 38.000 0.014 0.000 1.244 157 I HN -0.182 nan 8.210 nan 0.000 0.420 158 A N 6.829 129.577 122.820 -0.119 0.000 2.374 158 A HA 0.883 5.209 4.320 0.010 0.000 0.317 158 A C -1.347 176.105 177.584 -0.220 0.000 1.094 158 A CA -0.517 51.397 52.037 -0.206 0.000 0.765 158 A CB 1.585 20.492 19.000 -0.155 0.000 1.268 158 A HN 0.504 nan 8.150 nan 0.000 0.438 159 L N 2.842 123.877 121.223 -0.312 0.000 2.325 159 L HA 0.654 5.000 4.340 0.010 0.000 0.281 159 L C -0.201 176.599 176.870 -0.117 0.000 1.004 159 L CA -0.576 54.145 54.840 -0.198 0.000 0.823 159 L CB 0.468 42.403 42.059 -0.207 0.000 1.236 159 L HN 0.728 nan 8.230 nan 0.000 0.415 160 V N -0.291 119.577 119.914 -0.078 0.000 2.925 160 V HA 1.028 5.154 4.120 0.010 0.000 0.311 160 V C 0.152 176.223 176.094 -0.038 0.000 1.104 160 V CA -0.543 61.712 62.300 -0.074 0.000 0.954 160 V CB 1.702 33.461 31.823 -0.107 0.000 1.022 160 V HN 0.730 nan 8.190 nan 0.000 0.427 161 G N 2.071 110.852 108.800 -0.032 0.000 2.502 161 G HA2 0.730 4.696 3.960 0.010 0.000 0.305 161 G HA3 0.730 4.696 3.960 0.010 0.000 0.305 161 G C -0.833 174.056 174.900 -0.018 0.000 1.190 161 G CA -0.896 44.196 45.100 -0.014 0.000 0.933 161 G HN 0.880 nan 8.290 nan 0.000 0.503 162 I N 0.796 121.369 120.570 0.006 0.000 2.410 162 I HA 0.370 4.546 4.170 0.010 0.000 0.286 162 I C 0.795 176.929 176.117 0.029 0.000 1.009 162 I CA -0.716 60.609 61.300 0.042 0.000 1.111 162 I CB 1.897 39.947 38.000 0.084 0.000 1.262 162 I HN 0.569 nan 8.210 nan 0.000 0.443 163 G N 3.348 112.156 108.800 0.012 0.000 2.507 163 G HA2 0.545 4.511 3.960 0.010 0.000 0.271 163 G HA3 0.545 4.511 3.960 0.010 0.000 0.271 163 G C -0.668 174.251 174.900 0.031 0.000 1.189 163 G CA -0.105 45.006 45.100 0.018 0.000 0.859 163 G HN 0.507 nan 8.290 nan 0.000 0.542 164 S N -0.337 115.391 115.700 0.046 0.000 2.651 164 S HA 0.743 5.219 4.470 0.010 0.000 0.279 164 S C -2.220 172.416 174.600 0.059 0.000 1.148 164 S CA -0.745 57.482 58.200 0.045 0.000 0.837 164 S CB 1.213 64.439 63.200 0.043 0.000 1.138 164 S HN 0.583 nan 8.310 nan 0.000 0.478 176 F N -0.118 119.759 119.950 -0.122 0.000 2.234 176 F HA 0.127 4.659 4.527 0.010 0.000 0.296 176 F C 1.665 177.299 175.800 -0.276 0.000 1.089 176 F CA 2.016 59.851 58.000 -0.274 0.000 1.343 176 F CB 0.241 38.961 39.000 -0.467 0.000 1.040 176 F HN 0.335 nan 8.300 nan 0.000 0.498 177 Y N 0.326 120.776 120.300 0.250 0.000 2.444 177 Y HA 0.451 5.006 4.550 0.009 0.000 0.249 177 Y C 0.873 176.806 175.900 0.055 0.000 1.134 177 Y CA -0.062 58.144 58.100 0.177 0.000 1.261 177 Y CB 0.122 38.723 38.460 0.236 0.000 1.143 177 Y HN 0.051 nan 8.280 nan 0.000 0.523 178 G N -0.224 108.660 108.800 0.140 0.000 2.785 178 G HA2 -0.056 3.909 3.960 0.010 0.000 0.686 178 G HA3 -0.056 3.909 3.960 0.010 0.000 0.686 178 G C 0.931 175.873 174.900 0.070 0.000 1.155 178 G CA -0.441 44.703 45.100 0.074 0.000 0.760 178 G HN 0.510 nan 8.290 nan 0.000 0.624 179 G N 0.723 109.547 108.800 0.040 0.000 2.442 179 G HA2 -0.058 3.908 3.960 0.010 0.000 0.219 179 G HA3 -0.058 3.908 3.960 0.010 0.000 0.219 179 G C 1.597 176.507 174.900 0.018 0.000 1.141 179 G CA 1.947 47.064 45.100 0.029 0.000 0.763 179 G HN 1.245 nan 8.290 nan 0.000 0.554 180 E N 1.168 121.376 120.200 0.014 0.000 2.047 180 E HA -0.111 4.245 4.350 0.010 0.000 0.191 180 E C 1.945 178.539 176.600 -0.010 0.000 0.987 180 E CA 1.145 57.546 56.400 0.001 0.000 0.799 180 E CB -0.636 29.065 29.700 0.002 0.000 0.752 180 E HN 0.328 nan 8.360 nan 0.000 0.449 181 E N 1.201 121.403 120.200 0.003 0.000 2.051 181 E HA -0.128 4.227 4.350 0.010 0.000 0.192 181 E C 2.141 178.703 176.600 -0.063 0.000 0.991 181 E CA 1.333 57.716 56.400 -0.029 0.000 0.799 181 E CB -0.558 29.153 29.700 0.018 0.000 0.748 181 E HN 0.348 nan 8.360 nan 0.000 0.449 182 S N 1.129 116.832 115.700 0.004 0.000 2.359 182 S HA -0.206 4.270 4.470 0.010 0.000 0.223 182 S C 1.548 176.123 174.600 -0.042 0.000 1.039 182 S CA 1.830 60.030 58.200 0.000 0.000 1.042 182 S CB -0.191 63.041 63.200 0.054 0.000 0.915 182 S HN 0.131 nan 8.310 nan 0.000 0.439 183 D N 0.680 121.063 120.400 -0.029 0.000 2.117 183 D HA -0.100 4.545 4.640 0.010 0.000 0.197 183 D C 1.703 177.968 176.300 -0.058 0.000 0.987 183 D CA 1.418 55.397 54.000 -0.035 0.000 0.829 183 D CB -0.787 40.000 40.800 -0.022 0.000 0.961 183 D HN 0.504 nan 8.370 nan 0.000 0.460 184 D N 0.199 120.555 120.400 -0.073 0.000 2.144 184 D HA -0.089 4.557 4.640 0.010 0.000 0.199 184 D C 2.309 178.527 176.300 -0.137 0.000 0.984 184 D CA 0.499 54.444 54.000 -0.093 0.000 0.834 184 D CB -0.114 40.628 40.800 -0.096 0.000 0.955 184 D HN 0.138 nan 8.370 nan 0.000 0.465 185 L N 0.055 121.162 121.223 -0.193 0.000 2.017 185 L HA -0.158 4.188 4.340 0.010 0.000 0.208 185 L C 2.088 178.862 176.870 -0.159 0.000 1.073 185 L CA 1.413 56.094 54.840 -0.265 0.000 0.745 185 L CB -0.666 41.172 42.059 -0.368 0.000 0.894 185 L HN 0.137 nan 8.230 nan 0.000 0.432 186 N N 0.266 118.902 118.700 -0.107 0.000 2.104 186 N HA -0.171 4.575 4.740 0.010 0.000 0.190 186 N C 1.869 177.343 175.510 -0.059 0.000 1.024 186 N CA 1.061 54.071 53.050 -0.068 0.000 0.853 186 N CB -0.221 38.240 38.487 -0.044 0.000 1.008 186 N HN 0.323 nan 8.380 nan 0.000 0.424 187 A N 1.369 124.153 122.820 -0.060 0.000 2.066 187 A HA -0.007 4.318 4.320 0.010 0.000 0.218 187 A C 1.852 179.409 177.584 -0.046 0.000 1.157 187 A CA 0.832 52.842 52.037 -0.046 0.000 0.670 187 A CB -0.085 18.890 19.000 -0.042 0.000 0.804 187 A HN 0.221 nan 8.150 nan 0.000 0.453 188 R N -0.648 119.813 120.500 -0.065 0.000 2.356 188 R HA 0.109 4.455 4.340 0.010 0.000 0.234 188 R C -0.223 176.053 176.300 -0.040 0.000 0.929 188 R CA 0.125 56.192 56.100 -0.055 0.000 1.084 188 R CB 0.184 30.438 30.300 -0.078 0.000 1.105 188 R HN 0.432 nan 8.270 nan 0.000 0.515 189 Q N -0.844 118.931 119.800 -0.042 0.000 2.503 189 Q HA -0.140 4.205 4.340 0.010 0.000 0.267 189 Q C -0.575 175.410 176.000 -0.026 0.000 1.030 189 Q CA 0.674 56.462 55.803 -0.025 0.000 1.041 189 Q CB -2.274 26.466 28.738 0.003 0.000 1.406 189 Q HN 0.177 nan 8.270 nan 0.000 0.524 190 V N 0.588 120.463 119.914 -0.065 0.000 2.508 190 V HA 0.289 4.415 4.120 0.010 0.000 0.281 190 V C 1.392 177.443 176.094 -0.072 0.000 1.041 190 V CA 1.091 63.340 62.300 -0.084 0.000 1.016 190 V CB 1.372 33.084 31.823 -0.184 0.000 0.984 190 V HN 0.465 nan 8.190 nan 0.000 0.478 191 A N 3.964 126.747 122.820 -0.061 0.000 2.115 191 A HA 0.687 5.013 4.320 0.010 0.000 0.211 191 A C 0.987 178.521 177.584 -0.083 0.000 1.169 191 A CA 0.799 52.825 52.037 -0.017 0.000 0.787 191 A CB 0.212 19.264 19.000 0.087 0.000 0.858 191 A HN 1.132 nan 8.150 nan 0.000 0.474 192 G N -0.774 107.802 108.800 -0.374 0.000 2.495 192 G HA2 0.467 4.433 3.960 0.010 0.000 0.294 192 G HA3 0.467 4.433 3.960 0.010 0.000 0.294 192 G C -2.393 171.913 174.900 -0.991 0.000 1.397 192 G CA 0.112 44.919 45.100 -0.489 0.000 0.790 192 G HN 0.326 nan 8.290 nan 0.000 0.486 193 D N -1.236 118.832 120.400 -0.553 0.000 2.661 193 D HA 0.595 5.241 4.640 0.010 0.000 0.228 193 D C -1.323 174.873 176.300 -0.173 0.000 1.183 193 D CA -0.556 53.106 54.000 -0.563 0.000 0.844 193 D CB 2.552 42.909 40.800 -0.739 0.000 1.555 193 D HN 0.414 nan 8.370 nan 0.000 0.453 194 I N 0.747 121.235 120.570 -0.136 0.000 2.466 194 I HA 0.181 4.356 4.170 0.010 0.000 0.289 194 I C 0.228 176.162 176.117 -0.305 0.000 1.026 194 I CA -0.723 60.492 61.300 -0.141 0.000 1.078 194 I CB 1.802 39.772 38.000 -0.049 0.000 1.249 194 I HN 0.689 nan 8.210 nan 0.000 0.429 195 C N 4.127 123.206 119.300 -0.368 0.000 4.268 195 C HA -0.210 4.256 4.460 0.010 0.000 0.299 195 C C 1.393 176.119 174.990 -0.439 0.000 1.429 195 C CA 0.816 59.544 59.018 -0.483 0.000 2.018 195 C CB -3.176 24.300 27.740 -0.441 0.000 1.277 195 C HN 1.088 nan 8.230 nan 0.000 0.767 196 S N -1.814 113.618 115.700 -0.446 0.000 3.490 196 S HA -0.194 4.282 4.470 0.010 0.000 0.301 196 S C 0.106 174.182 174.600 -0.874 0.000 1.233 196 S CA 1.490 59.370 58.200 -0.534 0.000 0.914 196 S CB -0.579 62.579 63.200 -0.069 0.000 1.047 196 S HN 0.857 nan 8.310 nan 0.000 0.602 197 R N -0.124 119.920 120.500 -0.761 0.000 2.387 197 R HA 0.600 4.946 4.340 0.010 0.000 0.314 197 R C -0.680 175.248 176.300 -0.621 0.000 0.958 197 R CA -0.273 55.477 56.100 -0.584 0.000 0.846 197 R CB 0.783 30.889 30.300 -0.323 0.000 1.147 197 R HN 0.157 nan 8.270 nan 0.000 0.447 198 F N 3.364 123.194 119.950 -0.201 0.000 2.432 198 F HA 0.543 5.077 4.527 0.011 0.000 0.329 198 F C 0.164 175.845 175.800 -0.199 0.000 1.076 198 F CA -0.734 57.062 58.000 -0.341 0.000 1.018 198 F CB 1.039 39.865 39.000 -0.290 0.000 1.201 198 F HN 0.378 nan 8.300 nan 0.000 0.489 199 F N -1.078 118.945 119.950 0.122 0.000 2.645 199 F HA 0.599 5.132 4.527 0.010 0.000 0.310 199 F C -0.965 174.901 175.800 0.111 0.000 1.102 199 F CA -1.540 56.523 58.000 0.105 0.000 0.952 199 F CB 0.672 39.750 39.000 0.131 0.000 1.326 199 F HN 0.438 nan 8.300 nan 0.000 0.456 200 D N 0.884 121.491 120.400 0.344 0.000 2.478 200 D HA 0.159 4.805 4.640 0.010 0.000 0.274 200 D C 0.971 177.420 176.300 0.249 0.000 1.234 200 D CA -0.512 53.618 54.000 0.216 0.000 1.069 200 D CB 0.719 41.616 40.800 0.161 0.000 1.113 200 D HN 0.753 nan 8.370 nan 0.000 0.571 201 I N -0.798 119.808 120.570 0.061 0.000 2.756 201 I HA -0.189 3.987 4.170 0.010 0.000 0.262 201 I C 0.873 176.942 176.117 -0.081 0.000 1.225 201 I CA 0.781 62.067 61.300 -0.025 0.000 1.472 201 I CB -0.101 37.807 38.000 -0.152 0.000 1.094 201 I HN 0.313 nan 8.210 nan 0.000 0.454 202 H N 0.239 119.397 119.070 0.146 0.000 2.526 202 H HA 0.240 4.802 4.556 0.009 0.000 0.274 202 H C 1.609 176.989 175.328 0.086 0.000 0.999 202 H CA 0.753 56.864 56.048 0.105 0.000 1.157 202 H CB 0.397 30.206 29.762 0.080 0.000 1.407 202 H HN 0.482 nan 8.280 nan 0.000 0.568 203 G N 0.723 109.644 108.800 0.202 0.000 2.179 203 G HA2 -0.292 3.674 3.960 0.010 0.000 0.260 203 G HA3 -0.292 3.674 3.960 0.010 0.000 0.260 203 G C 0.740 175.775 174.900 0.225 0.000 0.977 203 G CA 0.356 45.523 45.100 0.110 0.000 0.641 203 G HN 0.711 nan 8.290 nan 0.000 0.533 207 E N 4.275 124.508 120.200 0.055 0.000 2.366 207 E HA 0.766 5.122 4.350 0.010 0.000 0.266 207 E C 0.008 176.618 176.600 0.018 0.000 1.051 207 E CA 0.465 56.893 56.400 0.047 0.000 0.884 207 E CB 1.488 31.209 29.700 0.035 0.000 1.006 207 E HN 1.226 nan 8.360 nan 0.000 0.417 208 T N 0.709 115.274 114.554 0.018 0.000 2.865 208 T HA 0.380 4.736 4.350 0.010 0.000 0.294 208 T C -0.027 174.662 174.700 -0.019 0.000 1.119 208 T CA -0.897 61.177 62.100 -0.042 0.000 1.007 208 T CB 0.695 69.481 68.868 -0.137 0.000 1.225 208 T HN 0.615 nan 8.240 nan 0.000 0.515 212 E N 2.024 122.249 120.200 0.041 0.000 2.472 212 E HA 0.031 4.386 4.350 0.010 0.000 0.200 212 E C 0.883 177.502 176.600 0.032 0.000 1.046 212 E CA 0.907 57.324 56.400 0.029 0.000 0.871 212 E CB -0.259 29.453 29.700 0.021 0.000 0.806 212 E HN 0.347 nan 8.360 nan 0.000 0.533 213 K N 0.474 120.907 120.400 0.054 0.000 2.438 213 K HA 0.172 4.497 4.320 0.010 0.000 0.205 213 K C -0.464 176.194 176.600 0.097 0.000 1.033 213 K CA -0.079 56.248 56.287 0.066 0.000 1.089 213 K CB 1.350 33.896 32.500 0.076 0.000 0.857 213 K HN -0.068 nan 8.250 nan 0.000 0.522 214 T N 1.513 116.125 114.554 0.096 0.000 2.829 214 T HA 0.415 4.770 4.350 0.010 0.000 0.282 214 T C -0.418 174.364 174.700 0.137 0.000 0.990 214 T CA -0.385 61.793 62.100 0.130 0.000 1.028 214 T CB 1.199 70.128 68.868 0.102 0.000 0.951 214 T HN 0.041 nan 8.240 nan 0.000 0.460 215 L N 4.120 125.475 121.223 0.220 0.000 2.366 215 L HA 0.552 4.898 4.340 0.010 0.000 0.266 215 L C 0.005 177.156 176.870 0.467 0.000 1.010 215 L CA -0.449 54.594 54.840 0.339 0.000 0.879 215 L CB 0.560 42.830 42.059 0.351 0.000 1.228 215 L HN 0.824 nan 8.230 nan 0.000 0.439 216 S N 2.022 117.921 115.700 0.332 0.000 2.611 216 S HA 0.481 4.957 4.470 0.010 0.000 0.268 216 S C -0.666 173.760 174.600 -0.290 0.000 1.156 216 S CA -0.910 57.267 58.200 -0.039 0.000 0.817 216 S CB 1.655 64.735 63.200 -0.200 0.000 1.122 216 S HN 0.395 nan 8.310 nan 0.000 0.466 217 I N 1.887 121.878 120.570 -0.966 0.000 2.775 217 I HA 0.086 4.262 4.170 0.010 0.000 0.290 217 I C 0.697 176.677 176.117 -0.229 0.000 1.203 217 I CA 0.266 61.165 61.300 -0.667 0.000 1.433 217 I CB 0.356 37.833 38.000 -0.871 0.000 1.354 217 I HN 0.609 nan 8.210 nan 0.000 0.579 221 K N 0.810 121.227 120.400 0.029 0.000 2.103 221 K HA 0.123 4.449 4.320 0.010 0.000 0.204 221 K C 1.663 178.265 176.600 0.003 0.000 1.052 221 K CA 0.698 57.004 56.287 0.031 0.000 0.945 221 K CB -0.499 32.041 32.500 0.066 0.000 0.722 221 K HN 0.304 nan 8.250 nan 0.000 0.443 222 L N 2.147 123.356 121.223 -0.024 0.000 2.046 222 L HA -0.134 4.212 4.340 0.010 0.000 0.208 222 L C 1.820 178.683 176.870 -0.012 0.000 1.077 222 L CA 1.816 56.632 54.840 -0.040 0.000 0.747 222 L CB -0.323 41.701 42.059 -0.058 0.000 0.896 222 L HN 0.044 nan 8.230 nan 0.000 0.432 223 K N -1.062 119.346 120.400 0.013 0.000 2.280 223 K HA -0.166 4.159 4.320 0.010 0.000 0.202 223 K C 1.914 178.500 176.600 -0.023 0.000 1.047 223 K CA 1.087 57.373 56.287 -0.002 0.000 0.942 223 K CB -0.105 32.399 32.500 0.007 0.000 0.739 223 K HN 0.506 nan 8.250 nan 0.000 0.457 224 Q N 0.077 119.868 119.800 -0.015 0.000 2.451 224 Q HA 0.092 4.437 4.340 0.010 0.000 0.206 224 Q C 0.107 176.086 176.000 -0.036 0.000 0.947 224 Q CA -0.207 55.583 55.803 -0.022 0.000 0.937 224 Q CB 0.425 29.161 28.738 -0.003 0.000 1.025 224 Q HN 0.219 nan 8.270 nan 0.000 0.511 225 A N 0.476 123.273 122.820 -0.038 0.000 2.351 225 A HA 0.128 4.454 4.320 0.010 0.000 0.257 225 A C 0.807 178.333 177.584 -0.097 0.000 1.087 225 A CA -0.276 51.734 52.037 -0.045 0.000 0.798 225 A CB 0.584 19.564 19.000 -0.033 0.000 1.033 225 A HN 0.275 nan 8.150 nan 0.000 0.488 226 R N -0.370 120.054 120.500 -0.126 0.000 2.075 226 R HA -0.058 4.287 4.340 0.010 0.000 0.232 226 R C -0.772 175.211 176.300 -0.529 0.000 1.126 226 R CA 1.380 57.291 56.100 -0.314 0.000 0.963 226 R CB -0.106 30.020 30.300 -0.289 0.000 0.858 226 R HN 0.713 nan 8.270 nan 0.000 0.435 227 Y N -1.296 118.980 120.300 -0.039 0.000 2.386 227 Y HA 0.304 4.859 4.550 0.008 0.000 0.334 227 Y C -0.791 175.070 175.900 -0.066 0.000 1.002 227 Y CA -0.882 57.189 58.100 -0.048 0.000 1.068 227 Y CB 2.268 40.700 38.460 -0.046 0.000 1.203 227 Y HN -0.196 nan 8.280 nan 0.000 0.443 228 S N 4.836 120.585 115.700 0.081 0.000 2.594 228 S HA 0.628 5.104 4.470 0.010 0.000 0.322 228 S C -0.926 173.678 174.600 0.006 0.000 1.085 228 S CA -0.443 57.762 58.200 0.008 0.000 1.116 228 S CB -0.238 62.951 63.200 -0.018 0.000 0.979 228 S HN 0.566 nan 8.310 nan 0.000 0.465 229 I N 4.673 125.230 120.570 -0.021 0.000 2.307 229 I HA 0.381 4.556 4.170 0.010 0.000 0.289 229 I C 1.015 177.107 176.117 -0.042 0.000 1.021 229 I CA -0.648 60.635 61.300 -0.029 0.000 1.224 229 I CB 1.335 39.307 38.000 -0.047 0.000 1.376 229 I HN 0.677 nan 8.210 nan 0.000 0.470 230 G N 7.038 115.815 108.800 -0.038 0.000 2.372 230 G HA2 0.546 4.512 3.960 0.010 0.000 0.283 230 G HA3 0.546 4.512 3.960 0.010 0.000 0.283 230 G C -0.769 174.114 174.900 -0.028 0.000 1.177 230 G CA -0.356 44.722 45.100 -0.036 0.000 0.842 230 G HN 0.635 nan 8.290 nan 0.000 0.503 231 I N 1.902 122.462 120.570 -0.017 0.000 2.418 231 I HA 0.759 4.935 4.170 0.010 0.000 0.287 231 I C -0.148 175.964 176.117 -0.007 0.000 1.008 231 I CA -0.444 60.851 61.300 -0.008 0.000 1.104 231 I CB 1.418 39.422 38.000 0.005 0.000 1.264 231 I HN 0.757 nan 8.210 nan 0.000 0.438 235 E N 1.314 121.517 120.200 0.005 0.000 2.474 235 E HA 0.197 4.553 4.350 0.010 0.000 0.195 235 E C -0.339 176.261 176.600 0.000 0.000 1.039 235 E CA 0.218 56.620 56.400 0.003 0.000 0.881 235 E CB 0.418 30.123 29.700 0.008 0.000 0.970 235 E HN 0.517 nan 8.360 nan 0.000 0.486 236 E N 1.054 121.255 120.200 0.002 0.000 2.151 236 E HA 0.104 4.460 4.350 0.010 0.000 0.275 236 E C 0.630 177.201 176.600 -0.049 0.000 0.936 236 E CA -0.207 56.194 56.400 0.002 0.000 0.777 236 E CB 2.072 31.799 29.700 0.046 0.000 1.108 236 E HN -0.060 nan 8.360 nan 0.000 0.401 237 K N 2.765 123.080 120.400 -0.142 0.000 2.063 237 K HA -0.149 4.176 4.320 0.010 0.000 0.208 237 K C -0.028 176.345 176.600 -0.379 0.000 1.048 237 K CA 1.452 57.539 56.287 -0.334 0.000 0.928 237 K CB 0.078 32.233 32.500 -0.576 0.000 0.713 237 K HN 0.369 nan 8.250 nan 0.000 0.442 238 Y N 1.535 121.848 120.300 0.022 0.000 2.880 238 Y HA 0.196 4.752 4.550 0.009 0.000 0.329 238 Y C 0.001 175.914 175.900 0.021 0.000 1.156 238 Y CA -0.902 57.209 58.100 0.018 0.000 1.348 238 Y CB 0.384 38.850 38.460 0.009 0.000 1.280 238 Y HN 0.030 nan 8.280 nan 0.000 0.516 239 S N -0.978 114.793 115.700 0.117 0.000 2.730 239 S HA 0.560 5.035 4.470 0.010 0.000 0.284 239 S C 1.460 176.130 174.600 0.117 0.000 1.153 239 S CA -0.347 57.906 58.200 0.089 0.000 0.995 239 S CB 1.448 64.674 63.200 0.044 0.000 1.058 239 S HN 0.614 nan 8.310 nan 0.000 0.552 240 G N -0.116 108.753 108.800 0.115 0.000 2.448 240 G HA2 -0.013 3.953 3.960 0.010 0.000 0.218 240 G HA3 -0.013 3.953 3.960 0.010 0.000 0.218 240 G C 1.081 176.133 174.900 0.252 0.000 1.135 240 G CA 0.420 45.636 45.100 0.194 0.000 0.784 240 G HN 0.681 nan 8.290 nan 0.000 0.543 241 I N 0.952 121.587 120.570 0.107 0.000 2.226 241 I HA -0.146 4.030 4.170 0.010 0.000 0.245 241 I C 2.525 178.597 176.117 -0.075 0.000 1.100 241 I CA 0.897 62.206 61.300 0.015 0.000 1.374 241 I CB -0.249 37.728 38.000 -0.038 0.000 1.057 241 I HN 0.174 nan 8.210 nan 0.000 0.413 242 I N 0.680 121.224 120.570 -0.042 0.000 2.315 242 I HA -0.114 4.062 4.170 0.010 0.000 0.248 242 I C 2.700 178.790 176.117 -0.044 0.000 1.117 242 I CA 1.427 62.673 61.300 -0.090 0.000 1.404 242 I CB -1.287 36.738 38.000 0.042 0.000 1.071 242 I HN 0.183 nan 8.210 nan 0.000 0.419 243 G N 1.131 109.979 108.800 0.081 0.000 2.459 243 G HA2 -0.251 3.715 3.960 0.010 0.000 0.217 243 G HA3 -0.251 3.715 3.960 0.010 0.000 0.217 243 G C 1.926 176.667 174.900 -0.265 0.000 1.183 243 G CA 1.078 46.245 45.100 0.110 0.000 0.776 243 G HN 0.504 nan 8.290 nan 0.000 0.552 244 A N 0.557 123.156 122.820 -0.368 0.000 1.927 244 A HA -0.060 4.266 4.320 0.010 0.000 0.220 244 A C 2.492 179.856 177.584 -0.368 0.000 1.185 244 A CA 1.738 53.472 52.037 -0.504 0.000 0.639 244 A CB -0.495 18.402 19.000 -0.171 0.000 0.820 244 A HN 0.384 nan 8.150 nan 0.000 0.451 245 L N -1.301 119.718 121.223 -0.339 0.000 2.027 245 L HA -0.175 4.171 4.340 0.010 0.000 0.206 245 L C 2.871 179.606 176.870 -0.225 0.000 1.074 245 L CA 1.579 56.193 54.840 -0.377 0.000 0.745 245 L CB -0.520 41.043 42.059 -0.827 0.000 0.898 245 L HN 0.333 nan 8.230 nan 0.000 0.433 246 R N 0.019 120.436 120.500 -0.138 0.000 2.105 246 R HA -0.117 4.229 4.340 0.010 0.000 0.239 246 R C 2.184 178.369 176.300 -0.192 0.000 1.135 246 R CA 1.350 57.434 56.100 -0.027 0.000 0.967 246 R CB -0.783 29.559 30.300 0.070 0.000 0.861 246 R HN 0.439 nan 8.270 nan 0.000 0.442 247 G N 0.660 109.212 108.800 -0.414 0.000 2.744 247 G HA2 -0.147 3.819 3.960 0.010 0.000 0.211 247 G HA3 -0.147 3.819 3.960 0.010 0.000 0.211 247 G C 0.218 174.485 174.900 -1.055 0.000 1.143 247 G CA -0.112 44.489 45.100 -0.832 0.000 0.788 247 G HN 0.152 nan 8.290 nan 0.000 0.534 248 K N -1.559 118.465 120.400 -0.626 0.000 3.069 248 K HA -0.218 4.107 4.320 0.010 0.000 0.267 248 K C 0.528 176.869 176.600 -0.431 0.000 1.082 248 K CA 0.470 56.504 56.287 -0.421 0.000 0.782 248 K CB -1.992 30.335 32.500 -0.287 0.000 1.230 248 K HN 0.504 nan 8.250 nan 0.000 0.488 249 Y N -0.529 119.654 120.300 -0.196 0.000 2.457 249 Y HA 0.151 4.706 4.550 0.009 0.000 0.292 249 Y C 1.361 177.176 175.900 -0.142 0.000 1.125 249 Y CA 0.667 58.659 58.100 -0.179 0.000 1.254 249 Y CB 0.050 38.364 38.460 -0.242 0.000 1.012 249 Y HN 0.344 nan 8.280 nan 0.000 0.555 250 I N -1.658 118.881 120.570 -0.051 0.000 2.646 250 I HA 0.451 4.627 4.170 0.010 0.000 0.299 250 I C 0.076 176.155 176.117 -0.063 0.000 1.036 250 I CA -0.977 60.293 61.300 -0.050 0.000 1.074 250 I CB 2.227 40.194 38.000 -0.056 0.000 1.258 250 I HN -0.053 nan 8.210 nan 0.000 0.430 251 N N 2.909 121.595 118.700 -0.022 0.000 2.177 251 N HA 0.254 5.000 4.740 0.010 0.000 0.218 251 N C -0.774 174.762 175.510 0.043 0.000 1.182 251 N CA -0.233 52.817 53.050 0.000 0.000 0.882 251 N CB 0.105 38.591 38.487 -0.003 0.000 1.052 251 N HN 0.677 nan 8.380 nan 0.000 0.519 252 C N 0.166 119.482 119.300 0.028 0.000 2.994 252 C HA 0.731 5.197 4.460 0.010 0.000 0.305 252 C C -1.134 173.842 174.990 -0.024 0.000 1.251 252 C CA -1.054 57.973 59.018 0.016 0.000 1.478 252 C CB 1.208 28.957 27.740 0.016 0.000 1.922 252 C HN 0.385 nan 8.230 nan 0.000 0.472 253 L N 2.084 123.288 121.223 -0.033 0.000 2.436 253 L HA 0.837 5.183 4.340 0.010 0.000 0.268 253 L C -1.195 175.656 176.870 -0.032 0.000 0.974 253 L CA -0.156 54.657 54.840 -0.045 0.000 0.826 253 L CB 1.905 43.921 42.059 -0.072 0.000 1.291 253 L HN 0.520 nan 8.230 nan 0.000 0.406 254 V N 4.484 124.383 119.914 -0.025 0.000 2.357 254 V HA 0.803 4.929 4.120 0.010 0.000 0.284 254 V C 0.076 176.166 176.094 -0.008 0.000 1.018 254 V CA -0.043 62.251 62.300 -0.009 0.000 0.841 254 V CB 1.138 32.962 31.823 0.002 0.000 0.991 254 V HN 0.954 nan 8.190 nan 0.000 0.437 255 T N 3.484 118.035 114.554 -0.005 0.000 2.626 255 T HA 0.471 4.827 4.350 0.010 0.000 0.299 255 T C -1.434 173.268 174.700 0.004 0.000 1.181 255 T CA -0.597 61.501 62.100 -0.004 0.000 1.053 255 T CB 1.750 70.608 68.868 -0.017 0.000 1.566 255 T HN 0.773 nan 8.240 nan 0.000 0.486 256 N N 0.070 118.773 118.700 0.004 0.000 2.471 256 N HA 0.454 5.200 4.740 0.010 0.000 0.288 256 N C 0.938 176.454 175.510 0.010 0.000 1.220 256 N CA -0.443 52.612 53.050 0.009 0.000 0.893 256 N CB 0.856 39.351 38.487 0.014 0.000 1.256 256 N HN 0.374 nan 8.380 nan 0.000 0.534 257 S N -0.296 115.412 115.700 0.015 0.000 2.365 257 S HA -0.208 4.268 4.470 0.010 0.000 0.225 257 S C 1.666 176.282 174.600 0.027 0.000 1.039 257 S CA 2.206 60.421 58.200 0.025 0.000 1.033 257 S CB -0.723 62.493 63.200 0.026 0.000 0.887 257 S HN 0.755 nan 8.310 nan 0.000 0.447 258 S N 0.114 115.826 115.700 0.020 0.000 2.368 258 S HA -0.100 4.376 4.470 0.010 0.000 0.225 258 S C 1.913 176.520 174.600 0.011 0.000 1.030 258 S CA 1.691 59.901 58.200 0.017 0.000 0.999 258 S CB -1.197 62.011 63.200 0.012 0.000 0.844 258 S HN 0.537 nan 8.310 nan 0.000 0.459 259 T N 2.585 117.143 114.554 0.007 0.000 2.812 259 T HA 0.201 4.557 4.350 0.010 0.000 0.264 259 T C 2.269 176.971 174.700 0.003 0.000 1.042 259 T CA 1.131 63.231 62.100 -0.001 0.000 1.140 259 T CB -0.771 68.093 68.868 -0.007 0.000 0.870 259 T HN 0.598 nan 8.240 nan 0.000 0.445 260 A N 1.759 124.584 122.820 0.009 0.000 1.883 260 A HA -0.184 4.142 4.320 0.010 0.000 0.217 260 A C 2.192 179.794 177.584 0.029 0.000 1.186 260 A CA 1.863 53.908 52.037 0.015 0.000 0.624 260 A CB -0.663 18.344 19.000 0.012 0.000 0.822 260 A HN 0.549 nan 8.150 nan 0.000 0.444 261 E N -0.917 119.305 120.200 0.037 0.000 2.085 261 E HA -0.191 4.164 4.350 0.010 0.000 0.194 261 E C 1.887 178.506 176.600 0.031 0.000 0.994 261 E CA 1.133 57.563 56.400 0.050 0.000 0.801 261 E CB -0.210 29.525 29.700 0.059 0.000 0.743 261 E HN 0.415 nan 8.360 nan 0.000 0.453 262 L N 0.573 121.803 121.223 0.012 0.000 2.046 262 L HA -0.169 4.176 4.340 0.010 0.000 0.208 262 L C 2.070 178.940 176.870 0.000 0.000 1.077 262 L CA 1.515 56.346 54.840 -0.014 0.000 0.747 262 L CB -0.509 41.532 42.059 -0.031 0.000 0.896 262 L HN 0.200 nan 8.230 nan 0.000 0.432 263 L N -1.607 119.634 121.223 0.031 0.000 2.191 263 L HA -0.233 4.112 4.340 0.010 0.000 0.212 263 L C 2.212 179.175 176.870 0.155 0.000 1.103 263 L CA 0.944 55.845 54.840 0.101 0.000 0.769 263 L CB -0.334 41.788 42.059 0.105 0.000 0.908 263 L HN 0.302 nan 8.230 nan 0.000 0.438 264 L N -1.055 120.214 121.223 0.077 0.000 2.253 264 L HA 0.010 4.355 4.340 0.010 0.000 0.205 264 L C 1.471 178.353 176.870 0.021 0.000 1.078 264 L CA 0.145 55.002 54.840 0.030 0.000 0.805 264 L CB -0.154 41.898 42.059 -0.011 0.000 0.963 264 L HN 0.116 nan 8.230 nan 0.000 0.459 265 K N 0.000 120.413 120.400 0.022 0.000 2.780 265 K HA 0.000 4.326 4.320 0.010 0.000 0.191 265 K CA 0.000 56.293 56.287 0.010 0.000 0.838 265 K CB 0.000 32.504 32.500 0.006 0.000 1.064 265 K HN 0.000 nan 8.250 nan 0.000 0.543