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 1l4y_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.634 177.584 0.083 0.000 1.274 2 A CA 0.000 52.132 52.037 0.158 0.000 0.836 2 A CB 0.000 19.120 19.000 0.201 0.000 0.831 3 P HA 0.201 nan 4.420 nan 0.000 0.269 3 P C 0.441 177.763 177.300 0.037 0.000 1.215 3 P CA -0.212 62.901 63.100 0.021 0.000 0.780 3 P CB 0.654 32.386 31.700 0.053 0.000 0.898 4 K N 1.010 121.409 120.400 -0.002 0.000 2.147 4 K HA 0.082 4.402 4.320 0.001 0.000 0.205 4 K C 0.687 177.310 176.600 0.037 0.000 1.049 4 K CA 1.122 57.416 56.287 0.011 0.000 0.936 4 K CB -0.316 32.181 32.500 -0.006 0.000 0.722 4 K HN 0.577 nan 8.250 nan 0.000 0.446 5 A N -0.058 122.790 122.820 0.047 0.000 2.582 5 A HA 0.491 4.811 4.320 0.001 0.000 0.297 5 A C -1.389 176.229 177.584 0.057 0.000 1.059 5 A CA -0.744 51.327 52.037 0.057 0.000 0.705 5 A CB 1.556 20.586 19.000 0.050 0.000 1.279 5 A HN -0.135 nan 8.150 nan 0.000 0.404 6 V N 2.741 122.687 119.914 0.054 0.000 2.409 6 V HA 0.458 4.579 4.120 0.001 0.000 0.291 6 V C -0.322 175.798 176.094 0.044 0.000 1.020 6 V CA -0.319 62.003 62.300 0.037 0.000 0.848 6 V CB 1.210 33.038 31.823 0.008 0.000 0.990 6 V HN 0.712 nan 8.190 nan 0.000 0.430 7 L N 6.270 127.515 121.223 0.036 0.000 2.289 7 L HA 0.786 5.127 4.340 0.001 0.000 0.285 7 L C -0.173 176.705 176.870 0.015 0.000 1.049 7 L CA -0.673 54.186 54.840 0.032 0.000 0.804 7 L CB 1.578 43.652 42.059 0.025 0.000 1.195 7 L HN 0.598 nan 8.230 nan 0.000 0.428 8 V N -0.210 119.704 119.914 -0.000 0.000 3.040 8 V HA 1.111 5.231 4.120 0.001 0.000 0.312 8 V C -0.118 175.823 176.094 -0.255 0.000 1.115 8 V CA -0.244 62.002 62.300 -0.089 0.000 0.998 8 V CB 1.687 33.493 31.823 -0.027 0.000 1.042 8 V HN 0.945 nan 8.190 nan 0.000 0.433 9 G N 1.187 109.603 108.800 -0.640 0.000 2.321 9 G HA2 0.383 4.343 3.960 0.001 0.000 0.298 9 G HA3 0.383 4.343 3.960 0.001 0.000 0.298 9 G C -1.425 173.213 174.900 -0.436 0.000 1.385 9 G CA -0.790 43.887 45.100 -0.704 0.000 0.856 9 G HN 0.987 nan 8.290 nan 0.000 0.584 10 L N 0.622 121.770 121.223 -0.125 0.000 2.476 10 L HA 0.334 4.675 4.340 0.001 0.000 0.255 10 L C -1.788 175.117 176.870 0.059 0.000 1.218 10 L CA -1.506 53.370 54.840 0.059 0.000 0.819 10 L CB 0.588 42.676 42.059 0.049 0.000 1.119 10 L HN 0.243 nan 8.230 nan 0.000 0.485 11 P HA 0.041 nan 4.420 nan 0.000 0.264 11 P C 0.497 177.913 177.300 0.194 0.000 1.193 11 P CA 0.824 63.990 63.100 0.110 0.000 0.763 11 P CB 0.601 32.363 31.700 0.103 0.000 0.810 12 G N 2.738 111.610 108.800 0.120 0.000 2.159 12 G HA2 -0.303 3.657 3.960 0.001 0.000 0.256 12 G HA3 -0.303 3.657 3.960 0.001 0.000 0.256 12 G C 1.099 176.044 174.900 0.075 0.000 0.977 12 G CA 0.535 45.694 45.100 0.098 0.000 0.652 12 G HN 0.585 nan 8.290 nan 0.000 0.531 13 S N -0.674 115.067 115.700 0.068 0.000 2.522 13 S HA 0.408 4.878 4.470 0.001 0.000 0.227 13 S C 2.044 176.642 174.600 -0.004 0.000 0.986 13 S CA 1.390 59.606 58.200 0.026 0.000 0.929 13 S CB 0.260 63.459 63.200 -0.002 0.000 0.769 13 S HN 2.353 nan 8.310 nan 0.000 0.529 14 G N 1.087 109.891 108.800 0.007 0.000 2.159 14 G HA2 -0.191 3.769 3.960 0.001 0.000 0.170 14 G HA3 -0.191 3.769 3.960 0.001 0.000 0.170 14 G C 0.638 175.541 174.900 0.004 0.000 1.007 14 G CA 0.117 45.218 45.100 0.002 0.000 0.672 14 G HN 0.441 nan 8.290 nan 0.000 0.507 15 K N 0.580 120.983 120.400 0.005 0.000 2.044 15 K HA -0.094 4.227 4.320 0.001 0.000 0.210 15 K C 2.584 179.192 176.600 0.015 0.000 1.049 15 K CA 1.894 58.186 56.287 0.008 0.000 0.927 15 K CB -0.237 32.268 32.500 0.008 0.000 0.713 15 K HN 0.333 nan 8.250 nan 0.000 0.443 16 S N 0.182 115.892 115.700 0.017 0.000 2.371 16 S HA -0.082 4.388 4.470 0.001 0.000 0.224 16 S C 2.058 176.668 174.600 0.016 0.000 1.029 16 S CA 1.486 59.697 58.200 0.018 0.000 0.978 16 S CB -0.191 63.021 63.200 0.020 0.000 0.833 16 S HN 0.337 nan 8.310 nan 0.000 0.466 17 T N 2.813 117.375 114.554 0.014 0.000 2.732 17 T HA 0.064 4.414 4.350 0.001 0.000 0.261 17 T C 1.736 176.443 174.700 0.012 0.000 1.040 17 T CA 0.850 62.957 62.100 0.012 0.000 1.145 17 T CB -0.248 68.625 68.868 0.008 0.000 0.866 17 T HN 0.194 nan 8.240 nan 0.000 0.427 18 I N 1.640 122.216 120.570 0.011 0.000 2.394 18 I HA -0.029 4.141 4.170 0.001 0.000 0.251 18 I C 2.813 178.942 176.117 0.021 0.000 1.136 18 I CA 1.076 62.384 61.300 0.014 0.000 1.425 18 I CB -1.838 36.168 38.000 0.010 0.000 1.079 18 I HN 0.307 nan 8.210 nan 0.000 0.425 19 G N 0.697 109.510 108.800 0.022 0.000 2.421 19 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 19 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 19 G C 1.916 176.834 174.900 0.031 0.000 1.171 19 G CA 0.629 45.746 45.100 0.029 0.000 0.775 19 G HN 0.286 nan 8.290 nan 0.000 0.543 20 R N 0.319 120.834 120.500 0.024 0.000 2.073 20 R HA -0.007 4.333 4.340 0.001 0.000 0.234 20 R C 2.761 179.075 176.300 0.023 0.000 1.134 20 R CA 1.213 57.328 56.100 0.024 0.000 0.952 20 R CB -0.210 30.101 30.300 0.018 0.000 0.850 20 R HN 0.280 nan 8.270 nan 0.000 0.433 21 R N 0.088 120.600 120.500 0.020 0.000 2.115 21 R HA -0.099 4.242 4.340 0.001 0.000 0.226 21 R C 2.306 178.618 176.300 0.021 0.000 1.100 21 R CA 0.969 57.080 56.100 0.018 0.000 0.980 21 R CB -0.355 29.954 30.300 0.015 0.000 0.875 21 R HN 0.199 nan 8.270 nan 0.000 0.445 22 L N 0.764 122.001 121.223 0.024 0.000 2.109 22 L HA -0.001 4.340 4.340 0.001 0.000 0.207 22 L C 2.219 179.105 176.870 0.027 0.000 1.086 22 L CA 1.710 56.565 54.840 0.026 0.000 0.760 22 L CB -0.495 41.583 42.059 0.031 0.000 0.910 22 L HN 0.091 nan 8.230 nan 0.000 0.437 23 A N -0.429 122.411 122.820 0.033 0.000 1.898 23 A HA -0.249 4.071 4.320 0.001 0.000 0.216 23 A C 2.439 180.039 177.584 0.027 0.000 1.181 23 A CA 1.891 53.951 52.037 0.037 0.000 0.620 23 A CB -0.611 18.421 19.000 0.055 0.000 0.819 23 A HN 0.491 nan 8.150 nan 0.000 0.442 24 K N -0.249 120.166 120.400 0.024 0.000 2.032 24 K HA -0.108 4.212 4.320 0.001 0.000 0.209 24 K C 2.121 178.730 176.600 0.015 0.000 1.048 24 K CA 1.358 57.656 56.287 0.019 0.000 0.927 24 K CB -0.356 32.154 32.500 0.017 0.000 0.712 24 K HN 0.355 nan 8.250 nan 0.000 0.441 25 A N 0.884 123.713 122.820 0.015 0.000 1.933 25 A HA -0.109 4.211 4.320 0.001 0.000 0.218 25 A C 1.986 179.576 177.584 0.009 0.000 1.175 25 A CA 1.328 53.372 52.037 0.011 0.000 0.628 25 A CB -0.487 18.520 19.000 0.013 0.000 0.814 25 A HN 0.349 nan 8.150 nan 0.000 0.444 26 L N -1.245 119.984 121.223 0.010 0.000 2.554 26 L HA 0.173 4.514 4.340 0.001 0.000 0.226 26 L C 1.622 178.493 176.870 0.002 0.000 1.137 26 L CA 0.475 55.318 54.840 0.004 0.000 0.863 26 L CB -0.250 41.812 42.059 0.004 0.000 0.985 26 L HN 0.581 nan 8.230 nan 0.000 0.451 27 G N 0.986 109.789 108.800 0.006 0.000 2.176 27 G HA2 -0.239 3.721 3.960 0.001 0.000 0.252 27 G HA3 -0.239 3.721 3.960 0.001 0.000 0.252 27 G C 0.165 175.067 174.900 0.003 0.000 1.024 27 G CA 0.378 45.481 45.100 0.005 0.000 0.755 27 G HN 0.290 nan 8.290 nan 0.000 0.507 28 V N -2.892 117.026 119.914 0.006 0.000 3.204 28 V HA 1.043 5.163 4.120 0.001 0.000 0.316 28 V C 0.879 176.995 176.094 0.038 0.000 1.160 28 V CA -0.402 61.898 62.300 0.001 0.000 1.044 28 V CB 1.640 33.443 31.823 -0.033 0.000 1.136 28 V HN 1.225 nan 8.190 nan 0.000 0.455 29 G N 0.008 108.851 108.800 0.072 0.000 2.451 29 G HA2 0.587 4.547 3.960 0.001 0.000 0.303 29 G HA3 0.587 4.547 3.960 0.001 0.000 0.303 29 G C -1.171 173.874 174.900 0.242 0.000 1.166 29 G CA -0.598 44.593 45.100 0.150 0.000 0.884 29 G HN 1.038 nan 8.290 nan 0.000 0.514 30 L N 1.005 122.313 121.223 0.142 0.000 2.295 30 L HA 0.685 5.026 4.340 0.001 0.000 0.285 30 L C -0.734 176.104 176.870 -0.054 0.000 1.035 30 L CA -0.802 54.095 54.840 0.094 0.000 0.806 30 L CB 1.505 43.591 42.059 0.046 0.000 1.214 30 L HN 0.399 nan 8.230 nan 0.000 0.426 31 L N 5.311 126.402 121.223 -0.219 0.000 2.342 31 L HA 0.461 4.802 4.340 0.001 0.000 0.276 31 L C -1.142 175.623 176.870 -0.175 0.000 0.997 31 L CA -0.361 54.263 54.840 -0.360 0.000 0.838 31 L CB 1.186 42.737 42.059 -0.846 0.000 1.224 31 L HN 0.699 nan 8.230 nan 0.000 0.416 32 D N 2.951 123.291 120.400 -0.101 0.000 2.329 32 D HA 0.069 4.710 4.640 0.001 0.000 0.232 32 D C 1.163 177.436 176.300 -0.044 0.000 1.088 32 D CA -0.144 53.828 54.000 -0.047 0.000 0.835 32 D CB 2.008 42.799 40.800 -0.014 0.000 1.078 32 D HN 0.731 nan 8.370 nan 0.000 0.495 33 T N 1.433 115.966 114.554 -0.035 0.000 2.737 33 T HA -0.214 4.136 4.350 0.001 0.000 0.269 33 T C 1.159 175.857 174.700 -0.003 0.000 1.040 33 T CA 1.088 63.167 62.100 -0.034 0.000 1.142 33 T CB 0.022 68.873 68.868 -0.028 0.000 0.861 33 T HN 0.315 nan 8.240 nan 0.000 0.456 34 D N 1.027 121.454 120.400 0.046 0.000 2.097 34 D HA -0.043 4.597 4.640 0.001 0.000 0.195 34 D C 2.375 178.711 176.300 0.061 0.000 0.989 34 D CA 0.987 55.047 54.000 0.099 0.000 0.827 34 D CB -0.483 40.391 40.800 0.124 0.000 0.966 34 D HN 0.337 nan 8.370 nan 0.000 0.456 35 V N 1.486 121.417 119.914 0.029 0.000 2.343 35 V HA -0.225 3.895 4.120 0.001 0.000 0.247 35 V C 2.512 178.603 176.094 -0.006 0.000 1.051 35 V CA 1.743 64.050 62.300 0.013 0.000 1.036 35 V CB -0.768 31.055 31.823 -0.001 0.000 0.654 35 V HN 0.179 nan 8.190 nan 0.000 0.451 36 A N -0.463 122.340 122.820 -0.028 0.000 2.019 36 A HA -0.133 4.188 4.320 0.001 0.000 0.219 36 A C 2.155 179.713 177.584 -0.043 0.000 1.164 36 A CA 1.647 53.657 52.037 -0.045 0.000 0.644 36 A CB -0.476 18.483 19.000 -0.069 0.000 0.805 36 A HN 0.549 nan 8.150 nan 0.000 0.449 37 I N -0.847 119.702 120.570 -0.036 0.000 2.333 37 I HA -0.169 4.001 4.170 0.001 0.000 0.246 37 I C 2.373 178.487 176.117 -0.006 0.000 1.106 37 I CA 1.130 62.401 61.300 -0.048 0.000 1.411 37 I CB -0.384 37.579 38.000 -0.061 0.000 1.082 37 I HN 0.386 nan 8.210 nan 0.000 0.420 38 E N 0.616 120.832 120.200 0.026 0.000 2.106 38 E HA -0.245 4.105 4.350 0.001 0.000 0.192 38 E C 2.141 178.747 176.600 0.011 0.000 0.984 38 E CA 1.014 57.433 56.400 0.032 0.000 0.806 38 E CB -0.076 29.649 29.700 0.042 0.000 0.750 38 E HN 0.567 nan 8.360 nan 0.000 0.458 39 Q N 0.292 120.092 119.800 0.000 0.000 2.123 39 Q HA -0.091 4.250 4.340 0.001 0.000 0.199 39 Q C 2.256 178.249 176.000 -0.012 0.000 0.966 39 Q CA 0.725 56.525 55.803 -0.006 0.000 0.845 39 Q CB -0.061 28.671 28.738 -0.011 0.000 0.907 39 Q HN 0.126 nan 8.270 nan 0.000 0.439 40 R N 0.718 121.205 120.500 -0.022 0.000 2.092 40 R HA -0.099 4.241 4.340 0.001 0.000 0.231 40 R C 1.809 178.095 176.300 -0.024 0.000 1.119 40 R CA 1.857 57.940 56.100 -0.028 0.000 0.970 40 R CB -0.009 30.264 30.300 -0.046 0.000 0.864 40 R HN 0.265 nan 8.270 nan 0.000 0.440 41 T N -4.328 110.215 114.554 -0.019 0.000 3.054 41 T HA 0.261 4.611 4.350 0.001 0.000 0.255 41 T C 1.338 176.038 174.700 -0.001 0.000 1.035 41 T CA 0.398 62.490 62.100 -0.013 0.000 0.941 41 T CB 0.812 69.671 68.868 -0.014 0.000 1.026 41 T HN 0.411 nan 8.240 nan 0.000 0.533 42 G N 2.100 110.901 108.800 0.002 0.000 2.284 42 G HA2 -0.330 3.630 3.960 0.001 0.000 0.268 42 G HA3 -0.330 3.630 3.960 0.001 0.000 0.268 42 G C 0.301 175.210 174.900 0.014 0.000 0.980 42 G CA 0.443 45.547 45.100 0.007 0.000 0.631 42 G HN 0.687 nan 8.290 nan 0.000 0.548 43 R N 0.974 121.484 120.500 0.018 0.000 2.404 43 R HA 0.539 4.880 4.340 0.001 0.000 0.291 43 R C 1.042 177.367 176.300 0.042 0.000 1.025 43 R CA 0.218 56.335 56.100 0.027 0.000 0.991 43 R CB 1.184 31.500 30.300 0.026 0.000 1.053 43 R HN 0.453 nan 8.270 nan 0.000 0.479 44 S N 2.269 117.997 115.700 0.046 0.000 2.608 44 S HA 0.070 4.540 4.470 0.001 0.000 0.261 44 S C 1.670 176.322 174.600 0.087 0.000 1.314 44 S CA -0.750 57.487 58.200 0.061 0.000 0.992 44 S CB 0.527 63.758 63.200 0.052 0.000 0.935 44 S HN 0.440 nan 8.310 nan 0.000 0.564 45 I N 1.397 122.035 120.570 0.113 0.000 2.118 45 I HA -0.205 3.965 4.170 0.001 0.000 0.241 45 I C 2.929 179.136 176.117 0.151 0.000 1.070 45 I CA 1.970 63.356 61.300 0.143 0.000 1.327 45 I CB -2.543 35.556 38.000 0.166 0.000 1.034 45 I HN 0.875 nan 8.210 nan 0.000 0.405 46 A N 1.031 123.943 122.820 0.153 0.000 1.842 46 A HA -0.274 4.047 4.320 0.001 0.000 0.217 46 A C 2.070 179.731 177.584 0.129 0.000 1.206 46 A CA 2.342 54.470 52.037 0.151 0.000 0.630 46 A CB -1.053 17.987 19.000 0.066 0.000 0.839 46 A HN 0.446 nan 8.150 nan 0.000 0.447 47 D N -0.096 120.350 120.400 0.077 0.000 2.170 47 D HA -0.216 4.425 4.640 0.001 0.000 0.193 47 D C 1.902 178.234 176.300 0.054 0.000 1.004 47 D CA 1.876 55.910 54.000 0.057 0.000 0.860 47 D CB -0.439 40.385 40.800 0.041 0.000 0.931 47 D HN 0.586 nan 8.370 nan 0.000 0.448 48 I N 0.096 120.689 120.570 0.039 0.000 2.127 48 I HA -0.285 3.885 4.170 0.001 0.000 0.241 48 I C 2.320 178.421 176.117 -0.027 0.000 1.075 48 I CA 0.948 62.248 61.300 -0.000 0.000 1.334 48 I CB -0.393 37.614 38.000 0.012 0.000 1.040 48 I HN -0.117 nan 8.210 nan 0.000 0.405 49 F N 1.178 121.106 119.950 -0.036 0.000 2.010 49 F HA -0.248 4.279 4.527 0.000 0.000 0.296 49 F C 2.720 178.497 175.800 -0.038 0.000 1.146 49 F CA 1.699 59.647 58.000 -0.086 0.000 1.181 49 F CB -1.252 37.630 39.000 -0.197 0.000 0.965 49 F HN 0.010 nan 8.300 nan 0.000 0.480 50 A N -0.335 122.597 122.820 0.188 0.000 1.894 50 A HA -0.310 4.010 4.320 0.001 0.000 0.220 50 A C 2.188 179.815 177.584 0.071 0.000 1.237 50 A CA 3.013 55.106 52.037 0.093 0.000 0.660 50 A CB -1.538 17.499 19.000 0.062 0.000 0.835 50 A HN 0.453 nan 8.150 nan 0.000 0.461 51 T N 0.040 114.630 114.554 0.060 0.000 2.559 51 T HA -0.088 4.262 4.350 0.001 0.000 0.251 51 T C 1.559 176.285 174.700 0.042 0.000 1.122 51 T CA 1.304 63.429 62.100 0.041 0.000 1.231 51 T CB -0.554 68.332 68.868 0.030 0.000 0.881 51 T HN 0.553 nan 8.240 nan 0.000 0.397 52 D N 0.901 121.322 120.400 0.035 0.000 2.178 52 D HA 0.163 4.803 4.640 0.001 0.000 0.202 52 D C 1.362 177.693 176.300 0.052 0.000 0.974 52 D CA 1.118 55.137 54.000 0.031 0.000 0.841 52 D CB -0.639 40.169 40.800 0.014 0.000 0.953 52 D HN 0.615 nan 8.370 nan 0.000 0.478 53 G N 1.135 109.985 108.800 0.084 0.000 2.828 53 G HA2 -0.261 3.700 3.960 0.001 0.000 0.463 53 G HA3 -0.261 3.700 3.960 0.001 0.000 0.463 53 G C 0.556 175.557 174.900 0.168 0.000 1.394 53 G CA -0.086 45.105 45.100 0.153 0.000 0.862 53 G HN 0.008 nan 8.290 nan 0.000 0.540 54 E N 0.408 120.760 120.200 0.254 0.000 1.969 54 E HA -0.319 4.032 4.350 0.001 0.000 0.222 54 E C 2.806 179.509 176.600 0.172 0.000 0.996 54 E CA 2.094 58.656 56.400 0.270 0.000 0.886 54 E CB -0.707 29.117 29.700 0.207 0.000 0.810 54 E HN 0.853 nan 8.360 nan 0.000 0.545 55 Q N 0.981 120.848 119.800 0.112 0.000 2.208 55 Q HA -0.309 4.031 4.340 0.001 0.000 0.219 55 Q C 1.829 177.854 176.000 0.042 0.000 1.027 55 Q CA 2.591 58.433 55.803 0.066 0.000 0.925 55 Q CB -0.771 27.993 28.738 0.044 0.000 1.006 55 Q HN 0.282 nan 8.270 nan 0.000 0.415 56 E N 0.019 120.244 120.200 0.040 0.000 2.107 56 E HA -0.050 4.300 4.350 0.001 0.000 0.191 56 E C 1.730 178.314 176.600 -0.026 0.000 0.982 56 E CA 0.957 57.359 56.400 0.004 0.000 0.809 56 E CB -0.569 29.135 29.700 0.007 0.000 0.756 56 E HN 0.425 nan 8.360 nan 0.000 0.459 57 F N 1.311 121.151 119.950 -0.184 0.000 2.031 57 F HA -0.136 4.392 4.527 0.000 0.000 0.295 57 F C 2.055 177.751 175.800 -0.175 0.000 1.133 57 F CA 1.578 59.393 58.000 -0.308 0.000 1.188 57 F CB -0.238 38.334 39.000 -0.714 0.000 0.974 57 F HN -0.070 nan 8.300 nan 0.000 0.473 58 R N 0.640 121.151 120.500 0.020 0.000 2.119 58 R HA -0.238 4.103 4.340 0.001 0.000 0.246 58 R C 2.364 178.585 176.300 -0.132 0.000 1.146 58 R CA 1.813 57.894 56.100 -0.032 0.000 0.962 58 R CB -1.299 29.057 30.300 0.094 0.000 0.863 58 R HN 0.413 nan 8.270 nan 0.000 0.442 59 R N 0.527 120.965 120.500 -0.102 0.000 2.081 59 R HA -0.037 4.303 4.340 0.001 0.000 0.235 59 R C 2.342 178.551 176.300 -0.152 0.000 1.131 59 R CA 1.277 57.319 56.100 -0.097 0.000 0.960 59 R CB -0.194 30.068 30.300 -0.062 0.000 0.856 59 R HN 0.188 nan 8.270 nan 0.000 0.436 60 I N 0.529 120.961 120.570 -0.231 0.000 2.286 60 I HA -0.216 3.954 4.170 0.001 0.000 0.245 60 I C 2.550 178.470 176.117 -0.328 0.000 1.104 60 I CA 1.344 62.484 61.300 -0.266 0.000 1.397 60 I CB -0.342 37.468 38.000 -0.317 0.000 1.072 60 I HN 0.380 nan 8.210 nan 0.000 0.417 61 E N 1.149 121.049 120.200 -0.500 0.000 2.058 61 E HA -0.315 4.035 4.350 0.001 0.000 0.194 61 E C 2.103 178.574 176.600 -0.216 0.000 0.997 61 E CA 1.602 57.740 56.400 -0.436 0.000 0.801 61 E CB -0.033 29.347 29.700 -0.534 0.000 0.746 61 E HN 0.442 nan 8.360 nan 0.000 0.450 62 E N 0.149 120.250 120.200 -0.164 0.000 2.110 62 E HA -0.237 4.114 4.350 0.001 0.000 0.193 62 E C 1.653 178.201 176.600 -0.087 0.000 0.988 62 E CA 1.516 57.860 56.400 -0.094 0.000 0.804 62 E CB -0.063 29.597 29.700 -0.066 0.000 0.745 62 E HN 0.232 nan 8.360 nan 0.000 0.458 63 D N -0.712 119.625 120.400 -0.103 0.000 2.117 63 D HA -0.144 4.496 4.640 0.001 0.000 0.197 63 D C 1.895 178.146 176.300 -0.081 0.000 0.987 63 D CA 1.208 55.158 54.000 -0.083 0.000 0.829 63 D CB 0.175 40.920 40.800 -0.090 0.000 0.961 63 D HN 0.054 nan 8.370 nan 0.000 0.460 64 V N -0.420 119.429 119.914 -0.108 0.000 2.358 64 V HA -0.178 3.942 4.120 0.001 0.000 0.246 64 V C 2.462 178.508 176.094 -0.079 0.000 1.047 64 V CA 0.986 63.229 62.300 -0.096 0.000 1.035 64 V CB -0.237 31.513 31.823 -0.122 0.000 0.658 64 V HN 0.135 nan 8.190 nan 0.000 0.452 65 V N -0.093 119.773 119.914 -0.080 0.000 2.295 65 V HA -0.270 3.850 4.120 0.001 0.000 0.246 65 V C 2.592 178.652 176.094 -0.056 0.000 1.049 65 V CA 2.127 64.388 62.300 -0.066 0.000 1.024 65 V CB -0.764 31.024 31.823 -0.057 0.000 0.648 65 V HN 0.462 nan 8.190 nan 0.000 0.447 66 R N -0.033 120.441 120.500 -0.043 0.000 2.091 66 R HA -0.152 4.189 4.340 0.001 0.000 0.238 66 R C 2.429 178.720 176.300 -0.014 0.000 1.136 66 R CA 1.559 57.646 56.100 -0.021 0.000 0.959 66 R CB -0.609 29.683 30.300 -0.014 0.000 0.856 66 R HN 0.549 nan 8.270 nan 0.000 0.437 67 A N 1.063 123.870 122.820 -0.022 0.000 1.898 67 A HA -0.090 4.230 4.320 0.001 0.000 0.216 67 A C 2.350 179.933 177.584 -0.002 0.000 1.181 67 A CA 1.625 53.655 52.037 -0.011 0.000 0.620 67 A CB -0.590 18.397 19.000 -0.021 0.000 0.819 67 A HN 0.405 nan 8.150 nan 0.000 0.442 68 A N -0.243 122.566 122.820 -0.019 0.000 1.898 68 A HA -0.020 4.300 4.320 0.001 0.000 0.216 68 A C 2.125 179.719 177.584 0.018 0.000 1.181 68 A CA 1.415 53.450 52.037 -0.003 0.000 0.620 68 A CB -0.617 18.352 19.000 -0.052 0.000 0.819 68 A HN 0.463 nan 8.150 nan 0.000 0.442 69 L N -1.051 120.144 121.223 -0.046 0.000 2.191 69 L HA -0.202 4.138 4.340 0.001 0.000 0.212 69 L C 2.907 179.796 176.870 0.031 0.000 1.103 69 L CA 1.017 55.785 54.840 -0.119 0.000 0.769 69 L CB -0.357 41.555 42.059 -0.245 0.000 0.908 69 L HN 0.486 nan 8.230 nan 0.000 0.438 70 A N -0.811 122.039 122.820 0.051 0.000 1.924 70 A HA -0.080 4.241 4.320 0.001 0.000 0.211 70 A C 1.783 179.403 177.584 0.060 0.000 1.198 70 A CA 0.990 53.070 52.037 0.071 0.000 0.657 70 A CB -0.076 18.955 19.000 0.051 0.000 0.852 70 A HN 0.287 nan 8.150 nan 0.000 0.454 71 D N -1.353 119.082 120.400 0.058 0.000 2.301 71 D HA 0.072 4.712 4.640 0.001 0.000 0.206 71 D C 0.177 176.533 176.300 0.092 0.000 0.979 71 D CA 0.463 54.499 54.000 0.061 0.000 0.874 71 D CB -0.239 40.591 40.800 0.050 0.000 0.968 71 D HN 0.522 nan 8.370 nan 0.000 0.510 72 H N 1.454 120.523 119.070 -0.002 0.000 2.620 72 H HA 0.136 4.692 4.556 0.001 0.000 0.313 72 H C 0.224 175.555 175.328 0.006 0.000 1.075 72 H CA 0.092 56.139 56.048 -0.003 0.000 1.397 72 H CB 0.757 30.511 29.762 -0.014 0.000 1.446 72 H HN -0.268 nan 8.280 nan 0.000 0.493 73 D N 2.842 122.973 120.400 -0.448 0.000 2.369 73 D HA 0.107 4.747 4.640 0.001 0.000 0.211 73 D C 1.294 177.335 176.300 -0.431 0.000 1.077 73 D CA 0.424 54.234 54.000 -0.316 0.000 0.842 73 D CB 0.712 41.414 40.800 -0.164 0.000 0.947 73 D HN 0.760 nan 8.370 nan 0.000 0.509 74 G N 0.356 108.571 108.800 -0.975 0.000 2.975 74 G HA2 0.346 4.307 3.960 0.001 0.000 0.159 74 G HA3 0.346 4.307 3.960 0.001 0.000 0.159 74 G C -0.098 174.748 174.900 -0.090 0.000 1.525 74 G CA -0.160 44.667 45.100 -0.455 0.000 1.075 74 G HN -0.001 nan 8.290 nan 0.000 0.574 75 V N 0.487 120.522 119.914 0.202 0.000 2.472 75 V HA 0.500 4.620 4.120 0.001 0.000 0.290 75 V C -0.673 175.566 176.094 0.241 0.000 1.037 75 V CA -0.489 61.916 62.300 0.175 0.000 0.908 75 V CB 1.349 33.236 31.823 0.107 0.000 0.985 75 V HN 0.454 nan 8.190 nan 0.000 0.454 76 L N 4.557 125.867 121.223 0.145 0.000 2.325 76 L HA 0.630 4.970 4.340 0.001 0.000 0.281 76 L C -0.045 176.841 176.870 0.026 0.000 1.004 76 L CA 0.410 55.290 54.840 0.066 0.000 0.823 76 L CB 1.970 44.067 42.059 0.063 0.000 1.236 76 L HN 0.626 nan 8.230 nan 0.000 0.415 77 S N 5.557 121.259 115.700 0.003 0.000 2.438 77 S HA 0.575 5.045 4.470 0.001 0.000 0.316 77 S C -0.556 174.049 174.600 0.008 0.000 1.084 77 S CA -0.435 57.771 58.200 0.010 0.000 1.107 77 S CB 1.000 64.207 63.200 0.012 0.000 0.981 77 S HN 0.481 nan 8.310 nan 0.000 0.466 78 L N 3.365 124.600 121.223 0.019 0.000 2.326 78 L HA 0.502 4.843 4.340 0.001 0.000 0.278 78 L C 1.061 177.970 176.870 0.064 0.000 1.092 78 L CA 0.230 55.091 54.840 0.034 0.000 0.810 78 L CB 0.465 42.550 42.059 0.043 0.000 1.153 78 L HN 0.757 nan 8.230 nan 0.000 0.439 79 G N 2.534 111.384 108.800 0.085 0.000 2.414 79 G HA2 0.247 4.208 3.960 0.001 0.000 0.236 79 G HA3 0.247 4.208 3.960 0.001 0.000 0.236 79 G C 1.037 176.025 174.900 0.147 0.000 1.293 79 G CA 0.071 45.249 45.100 0.129 0.000 0.869 79 G HN 0.995 nan 8.290 nan 0.000 0.556 80 G N 1.385 110.272 108.800 0.144 0.000 2.517 80 G HA2 -0.076 3.884 3.960 0.001 0.000 0.222 80 G HA3 -0.076 3.884 3.960 0.001 0.000 0.222 80 G C 1.424 176.448 174.900 0.207 0.000 1.109 80 G CA 1.293 46.504 45.100 0.185 0.000 0.746 80 G HN 1.057 nan 8.290 nan 0.000 0.576 81 G N -0.361 108.538 108.800 0.165 0.000 3.126 81 G HA2 0.393 4.353 3.960 0.001 0.000 0.224 81 G HA3 0.393 4.353 3.960 0.001 0.000 0.224 81 G C 1.612 176.587 174.900 0.125 0.000 1.142 81 G CA 1.062 46.238 45.100 0.127 0.000 0.759 81 G HN 0.522 nan 8.290 nan 0.000 0.550 82 A N 1.015 123.917 122.820 0.137 0.000 1.940 82 A HA -0.042 4.278 4.320 0.001 0.000 0.219 82 A C 2.581 180.196 177.584 0.053 0.000 1.176 82 A CA 2.101 54.193 52.037 0.092 0.000 0.631 82 A CB -0.675 18.369 19.000 0.074 0.000 0.814 82 A HN 0.880 nan 8.150 nan 0.000 0.446 83 V N -1.468 118.476 119.914 0.050 0.000 3.026 83 V HA -0.153 3.968 4.120 0.001 0.000 0.265 83 V C 2.221 178.288 176.094 -0.046 0.000 1.121 83 V CA 2.225 64.522 62.300 -0.005 0.000 1.142 83 V CB -2.146 29.653 31.823 -0.040 0.000 0.730 83 V HN 0.704 nan 8.190 nan 0.000 0.503 84 T N -2.273 112.260 114.554 -0.034 0.000 3.035 84 T HA 0.037 4.387 4.350 0.001 0.000 0.268 84 T C 1.006 175.700 174.700 -0.011 0.000 1.109 84 T CA 0.898 62.975 62.100 -0.037 0.000 1.119 84 T CB -0.504 68.353 68.868 -0.018 0.000 0.900 84 T HN 0.491 nan 8.240 nan 0.000 0.503 85 S N 3.338 119.041 115.700 0.004 0.000 2.439 85 S HA 0.330 4.800 4.470 0.001 0.000 0.282 85 S C -1.733 172.864 174.600 -0.004 0.000 1.170 85 S CA -1.190 57.013 58.200 0.005 0.000 1.054 85 S CB 1.570 64.774 63.200 0.008 0.000 0.956 85 S HN 0.196 nan 8.310 nan 0.000 0.490 86 P HA -0.091 nan 4.420 nan 0.000 0.216 86 P C 1.666 178.964 177.300 -0.003 0.000 1.150 86 P CA 0.846 63.942 63.100 -0.007 0.000 0.837 86 P CB 0.007 31.703 31.700 -0.007 0.000 0.786 87 G N -0.503 108.295 108.800 -0.003 0.000 2.450 87 G HA2 -0.224 3.736 3.960 0.001 0.000 0.220 87 G HA3 -0.224 3.736 3.960 0.001 0.000 0.220 87 G C 1.576 176.476 174.900 0.001 0.000 1.130 87 G CA 0.642 45.740 45.100 -0.003 0.000 0.760 87 G HN 0.178 nan 8.290 nan 0.000 0.557 88 V N 0.615 120.529 119.914 -0.001 0.000 2.323 88 V HA -0.110 4.010 4.120 0.001 0.000 0.244 88 V C 2.888 178.989 176.094 0.013 0.000 1.041 88 V CA 1.721 64.022 62.300 0.002 0.000 1.025 88 V CB -0.430 31.394 31.823 0.002 0.000 0.656 88 V HN 0.315 nan 8.190 nan 0.000 0.451 89 R N 0.381 120.887 120.500 0.009 0.000 2.127 89 R HA -0.134 4.206 4.340 0.001 0.000 0.238 89 R C 2.367 178.682 176.300 0.025 0.000 1.134 89 R CA 1.462 57.570 56.100 0.013 0.000 0.975 89 R CB -0.577 29.721 30.300 -0.002 0.000 0.865 89 R HN 0.543 nan 8.270 nan 0.000 0.447 90 A N 1.392 124.224 122.820 0.020 0.000 1.898 90 A HA -0.026 4.294 4.320 0.001 0.000 0.216 90 A C 2.388 179.999 177.584 0.045 0.000 1.181 90 A CA 1.436 53.488 52.037 0.025 0.000 0.620 90 A CB -0.500 18.509 19.000 0.015 0.000 0.819 90 A HN 0.361 nan 8.150 nan 0.000 0.442 91 A N -0.393 122.456 122.820 0.048 0.000 2.019 91 A HA 0.026 4.346 4.320 0.001 0.000 0.219 91 A C 2.071 179.751 177.584 0.159 0.000 1.164 91 A CA 1.334 53.418 52.037 0.079 0.000 0.644 91 A CB -0.524 18.502 19.000 0.043 0.000 0.805 91 A HN 0.471 nan 8.150 nan 0.000 0.449 92 L N -0.515 120.785 121.223 0.128 0.000 2.217 92 L HA 0.030 4.371 4.340 0.001 0.000 0.211 92 L C 1.656 178.660 176.870 0.224 0.000 1.107 92 L CA 0.126 55.080 54.840 0.191 0.000 0.783 92 L CB -0.614 41.500 42.059 0.091 0.000 0.919 92 L HN 0.377 nan 8.230 nan 0.000 0.442 93 A N 0.424 123.315 122.820 0.118 0.000 2.573 93 A HA 0.296 4.616 4.320 0.001 0.000 0.250 93 A C 1.403 178.988 177.584 0.003 0.000 1.049 93 A CA 0.918 52.989 52.037 0.056 0.000 0.767 93 A CB -0.490 18.528 19.000 0.029 0.000 0.965 93 A HN 0.617 nan 8.150 nan 0.000 0.514 94 G N 1.827 110.614 108.800 -0.022 0.000 2.279 94 G HA2 -0.191 3.770 3.960 0.001 0.000 0.223 94 G HA3 -0.191 3.770 3.960 0.001 0.000 0.223 94 G C 0.383 175.194 174.900 -0.149 0.000 1.015 94 G CA 0.314 45.349 45.100 -0.108 0.000 0.621 94 G HN 0.999 nan 8.290 nan 0.000 0.506 95 H N 0.889 119.970 119.070 0.018 0.000 2.544 95 H HA 0.450 5.006 4.556 0.000 0.000 0.365 95 H C 0.071 175.414 175.328 0.026 0.000 1.268 95 H CA 0.910 56.971 56.048 0.022 0.000 1.400 95 H CB 0.656 30.433 29.762 0.026 0.000 1.538 95 H HN 0.112 nan 8.280 nan 0.000 0.597 96 T N 2.536 117.196 114.554 0.177 0.000 2.723 96 T HA 0.254 4.604 4.350 0.001 0.000 0.297 96 T C -0.009 174.758 174.700 0.111 0.000 0.925 96 T CA -0.519 61.646 62.100 0.109 0.000 1.030 96 T CB -0.128 68.789 68.868 0.081 0.000 0.905 96 T HN 0.185 nan 8.240 nan 0.000 0.502 97 V N 5.068 125.043 119.914 0.101 0.000 2.350 97 V HA 0.349 4.469 4.120 0.001 0.000 0.285 97 V C 0.013 176.168 176.094 0.103 0.000 1.014 97 V CA -0.878 61.479 62.300 0.095 0.000 0.831 97 V CB 1.606 33.486 31.823 0.095 0.000 1.000 97 V HN 0.638 nan 8.190 nan 0.000 0.433 98 V N 5.485 125.457 119.914 0.098 0.000 2.383 98 V HA 0.294 4.414 4.120 0.001 0.000 0.275 98 V C -0.557 175.625 176.094 0.146 0.000 1.036 98 V CA -0.672 61.694 62.300 0.111 0.000 0.889 98 V CB 1.193 33.065 31.823 0.083 0.000 0.985 98 V HN 0.754 nan 8.190 nan 0.000 0.459 99 Y N 6.509 126.809 120.300 0.001 0.000 2.404 99 Y HA 0.511 5.062 4.550 0.001 0.000 0.344 99 Y C -0.219 175.646 175.900 -0.057 0.000 0.970 99 Y CA -1.738 56.335 58.100 -0.045 0.000 1.180 99 Y CB 0.780 39.244 38.460 0.008 0.000 1.138 99 Y HN 0.536 nan 8.280 nan 0.000 0.510 100 L N 7.011 128.206 121.223 -0.046 0.000 2.342 100 L HA 0.266 4.606 4.340 0.001 0.000 0.285 100 L C 0.220 176.840 176.870 -0.416 0.000 1.095 100 L CA -0.020 54.701 54.840 -0.197 0.000 0.843 100 L CB 0.259 42.265 42.059 -0.089 0.000 1.201 100 L HN 0.548 nan 8.230 nan 0.000 0.445 101 E N 3.255 123.121 120.200 -0.555 0.000 2.301 101 E HA 0.538 4.889 4.350 0.001 0.000 0.275 101 E C -0.878 175.594 176.600 -0.213 0.000 1.030 101 E CA -0.576 55.506 56.400 -0.530 0.000 0.852 101 E CB 2.461 31.846 29.700 -0.525 0.000 1.060 101 E HN 0.302 nan 8.360 nan 0.000 0.401 102 I N 1.152 121.666 120.570 -0.093 0.000 2.752 102 I HA 0.114 4.284 4.170 0.001 0.000 0.295 102 I C -0.536 175.608 176.117 0.045 0.000 1.219 102 I CA -0.396 60.894 61.300 -0.017 0.000 1.030 102 I CB 2.018 40.032 38.000 0.024 0.000 1.259 102 I HN 0.578 nan 8.210 nan 0.000 0.423 103 S N 5.387 121.099 115.700 0.021 0.000 2.600 103 S HA 0.591 5.061 4.470 0.001 0.000 0.265 103 S C 1.187 175.822 174.600 0.059 0.000 1.325 103 S CA 0.110 58.334 58.200 0.040 0.000 1.002 103 S CB 1.258 64.460 63.200 0.002 0.000 0.921 103 S HN 0.991 nan 8.310 nan 0.000 0.554 104 A N 1.691 124.562 122.820 0.085 0.000 1.930 104 A HA 0.230 4.551 4.320 0.001 0.000 0.217 104 A C 2.396 179.870 177.584 -0.183 0.000 1.175 104 A CA 1.533 53.607 52.037 0.062 0.000 0.627 104 A CB -1.657 17.443 19.000 0.167 0.000 0.815 104 A HN 1.337 nan 8.150 nan 0.000 0.443 105 A N -0.256 122.506 122.820 -0.097 0.000 1.902 105 A HA -0.164 4.156 4.320 0.001 0.000 0.217 105 A C 2.014 179.506 177.584 -0.153 0.000 1.181 105 A CA 2.210 54.178 52.037 -0.115 0.000 0.623 105 A CB -0.424 18.540 19.000 -0.061 0.000 0.818 105 A HN 0.510 nan 8.150 nan 0.000 0.443 106 E N -0.149 119.974 120.200 -0.128 0.000 2.076 106 E HA 0.037 4.387 4.350 0.001 0.000 0.190 106 E C 2.019 178.514 176.600 -0.175 0.000 0.979 106 E CA 1.340 57.669 56.400 -0.118 0.000 0.807 106 E CB -0.844 28.813 29.700 -0.072 0.000 0.761 106 E HN 0.364 nan 8.360 nan 0.000 0.454 107 G N 0.491 109.146 108.800 -0.241 0.000 2.446 107 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 107 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 107 G C 1.726 176.260 174.900 -0.610 0.000 1.168 107 G CA 1.064 45.966 45.100 -0.330 0.000 0.771 107 G HN 0.308 nan 8.290 nan 0.000 0.551 108 V N 0.418 119.781 119.914 -0.917 0.000 2.626 108 V HA -0.036 4.084 4.120 0.001 0.000 0.252 108 V C 2.788 178.730 176.094 -0.253 0.000 1.067 108 V CA 2.011 63.944 62.300 -0.611 0.000 1.081 108 V CB -0.344 31.199 31.823 -0.466 0.000 0.686 108 V HN 0.396 nan 8.190 nan 0.000 0.468 109 R N -0.793 119.584 120.500 -0.206 0.000 2.161 109 R HA 0.081 4.421 4.340 0.001 0.000 0.213 109 R C 2.430 178.682 176.300 -0.080 0.000 1.055 109 R CA 0.777 56.809 56.100 -0.113 0.000 0.996 109 R CB -0.176 30.067 30.300 -0.094 0.000 0.901 109 R HN 0.439 nan 8.270 nan 0.000 0.456 110 R N -0.106 120.344 120.500 -0.085 0.000 2.153 110 R HA -0.043 4.297 4.340 0.001 0.000 0.218 110 R C 1.901 178.190 176.300 -0.018 0.000 1.072 110 R CA 1.675 57.750 56.100 -0.042 0.000 0.990 110 R CB 0.007 30.289 30.300 -0.029 0.000 0.889 110 R HN 0.254 nan 8.270 nan 0.000 0.452 111 T N -3.314 111.229 114.554 -0.017 0.000 3.081 111 T HA 0.054 4.404 4.350 0.001 0.000 0.250 111 T C 1.779 176.483 174.700 0.007 0.000 1.100 111 T CA 0.486 62.597 62.100 0.018 0.000 1.038 111 T CB 0.482 69.394 68.868 0.073 0.000 0.962 111 T HN 0.214 nan 8.240 nan 0.000 0.516 112 G N 1.088 109.880 108.800 -0.014 0.000 2.615 112 G HA2 0.123 4.084 3.960 0.001 0.000 0.213 112 G HA3 0.123 4.084 3.960 0.001 0.000 0.213 112 G C 1.298 176.195 174.900 -0.005 0.000 1.135 112 G CA 0.178 45.271 45.100 -0.012 0.000 0.772 112 G HN 0.628 nan 8.290 nan 0.000 0.542 113 G N 0.362 109.162 108.800 0.000 0.000 2.776 113 G HA2 -0.046 3.914 3.960 0.001 0.000 0.209 113 G HA3 -0.046 3.914 3.960 0.001 0.000 0.209 113 G C 0.973 175.876 174.900 0.005 0.000 1.145 113 G CA 0.343 45.444 45.100 0.002 0.000 0.791 113 G HN 0.451 nan 8.290 nan 0.000 0.530 114 N N -1.472 117.232 118.700 0.007 0.000 2.713 114 N HA -0.224 4.516 4.740 0.001 0.000 0.251 114 N C 1.256 176.772 175.510 0.009 0.000 1.117 114 N CA 1.261 54.315 53.050 0.006 0.000 0.770 114 N CB -1.594 36.894 38.487 0.003 0.000 1.137 114 N HN 0.579 nan 8.380 nan 0.000 0.566 115 T N -0.189 114.372 114.554 0.012 0.000 3.541 115 T HA 0.366 4.716 4.350 0.001 0.000 0.255 115 T C 0.793 175.503 174.700 0.016 0.000 1.158 115 T CA 0.842 62.951 62.100 0.015 0.000 1.000 115 T CB -0.153 nan 68.868 nan 0.000 1.008 115 T HN 0.371 nan 8.240 nan 0.000 0.568 116 V N 0.738 120.659 119.914 0.012 0.000 5.149 116 V HA -0.119 4.001 4.120 0.001 0.000 0.365 116 V C -0.394 175.703 176.094 0.006 0.000 0.607 116 V CA -0.163 62.142 62.300 0.007 0.000 1.433 116 V CB -1.390 30.441 31.823 0.013 0.000 1.723 116 V HN 0.767 nan 8.190 nan 0.000 0.491 117 R N 2.789 123.290 120.500 0.001 0.000 2.505 117 R HA 0.343 4.683 4.340 0.001 0.000 0.284 117 R C -1.611 174.672 176.300 -0.029 0.000 1.324 117 R CA -1.791 54.309 56.100 0.000 0.000 1.432 117 R CB 1.169 31.486 30.300 0.029 0.000 1.107 117 R HN 0.355 nan 8.270 nan 0.000 0.587 118 P HA -0.183 nan 4.420 nan 0.000 0.214 118 P C 0.983 178.214 177.300 -0.115 0.000 1.172 118 P CA 1.271 64.301 63.100 -0.118 0.000 0.925 118 P CB 0.211 31.783 31.700 -0.213 0.000 0.793 119 L N -1.600 119.548 121.223 -0.126 0.000 2.749 119 L HA -0.034 4.307 4.340 0.001 0.000 0.245 119 L C 0.736 177.576 176.870 -0.049 0.000 1.156 119 L CA 0.448 55.225 54.840 -0.105 0.000 0.890 119 L CB -0.752 41.238 42.059 -0.116 0.000 1.036 119 L HN 0.041 nan 8.230 nan 0.000 0.441 120 L N 0.081 121.290 121.223 -0.023 0.000 2.783 120 L HA 0.429 4.769 4.340 0.001 0.000 0.265 120 L C 0.668 177.544 176.870 0.011 0.000 1.398 120 L CA -0.522 54.330 54.840 0.021 0.000 0.802 120 L CB 0.488 42.591 42.059 0.073 0.000 1.126 120 L HN 0.026 nan 8.230 nan 0.000 0.529 121 A N 0.081 122.896 122.820 -0.008 0.000 2.475 121 A HA 0.387 4.708 4.320 0.001 0.000 0.239 121 A C 1.563 179.147 177.584 0.000 0.000 1.087 121 A CA 0.750 52.781 52.037 -0.010 0.000 0.779 121 A CB 0.274 19.262 19.000 -0.019 0.000 1.036 121 A HN 0.623 nan 8.150 nan 0.000 0.506 122 G N 0.925 109.723 108.800 -0.003 0.000 2.491 122 G HA2 -0.083 3.877 3.960 0.001 0.000 0.218 122 G HA3 -0.083 3.877 3.960 0.001 0.000 0.218 122 G C -1.032 173.868 174.900 0.001 0.000 1.180 122 G CA 0.987 46.087 45.100 -0.001 0.000 0.774 122 G HN 0.760 nan 8.290 nan 0.000 0.562 123 P HA 0.145 nan 4.420 nan 0.000 0.262 123 P C -0.826 176.477 177.300 0.004 0.000 1.199 123 P CA 0.587 63.686 63.100 -0.000 0.000 0.763 123 P CB 0.120 31.818 31.700 -0.003 0.000 0.790 124 D N 1.973 122.377 120.400 0.005 0.000 2.980 124 D HA -0.230 4.411 4.640 0.001 0.000 0.218 124 D C 0.725 177.038 176.300 0.022 0.000 1.225 124 D CA 0.577 54.583 54.000 0.011 0.000 0.804 124 D CB -1.096 39.710 40.800 0.010 0.000 0.906 124 D HN 0.432 nan 8.370 nan 0.000 0.396 125 R N 1.153 121.668 120.500 0.024 0.000 2.092 125 R HA -0.017 4.324 4.340 0.001 0.000 0.231 125 R C 2.498 178.845 176.300 0.077 0.000 1.119 125 R CA 1.384 57.513 56.100 0.048 0.000 0.970 125 R CB -0.259 30.063 30.300 0.037 0.000 0.864 125 R HN 0.550 nan 8.270 nan 0.000 0.440 126 A N 1.455 124.300 122.820 0.042 0.000 1.883 126 A HA -0.249 4.071 4.320 0.001 0.000 0.217 126 A C 2.074 179.709 177.584 0.085 0.000 1.186 126 A CA 1.696 53.760 52.037 0.045 0.000 0.624 126 A CB -0.452 18.551 19.000 0.005 0.000 0.822 126 A HN 0.425 nan 8.150 nan 0.000 0.444 127 E N -0.069 120.165 120.200 0.057 0.000 2.077 127 E HA -0.212 4.139 4.350 0.001 0.000 0.193 127 E C 1.947 178.585 176.600 0.063 0.000 0.989 127 E CA 1.490 57.921 56.400 0.051 0.000 0.800 127 E CB -0.114 29.603 29.700 0.029 0.000 0.746 127 E HN 0.625 nan 8.360 nan 0.000 0.452 128 K N -0.573 119.865 120.400 0.064 0.000 2.148 128 K HA -0.179 4.142 4.320 0.001 0.000 0.204 128 K C 2.089 178.734 176.600 0.075 0.000 1.050 128 K CA 1.261 57.579 56.287 0.051 0.000 0.942 128 K CB -0.263 32.259 32.500 0.038 0.000 0.724 128 K HN 0.238 nan 8.250 nan 0.000 0.446 129 Y N 1.827 122.129 120.300 0.003 0.000 2.263 129 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 129 Y C 2.055 177.968 175.900 0.022 0.000 1.130 129 Y CA 1.289 59.397 58.100 0.014 0.000 1.179 129 Y CB 0.130 38.598 38.460 0.014 0.000 0.998 129 Y HN -0.103 nan 8.280 nan 0.000 0.532 130 R N -0.454 120.181 120.500 0.225 0.000 2.115 130 R HA -0.102 4.238 4.340 0.001 0.000 0.230 130 R C 2.439 178.771 176.300 0.053 0.000 1.111 130 R CA 0.988 57.176 56.100 0.147 0.000 0.976 130 R CB -0.442 29.925 30.300 0.111 0.000 0.870 130 R HN 0.391 nan 8.270 nan 0.000 0.445 131 A N 1.106 123.942 122.820 0.027 0.000 1.898 131 A HA -0.132 4.188 4.320 0.001 0.000 0.216 131 A C 2.043 179.603 177.584 -0.040 0.000 1.181 131 A CA 0.868 52.902 52.037 -0.005 0.000 0.620 131 A CB -0.429 18.567 19.000 -0.007 0.000 0.819 131 A HN 0.217 nan 8.150 nan 0.000 0.442 132 L N -0.565 120.611 121.223 -0.079 0.000 2.079 132 L HA -0.162 4.179 4.340 0.001 0.000 0.210 132 L C 2.502 179.297 176.870 -0.125 0.000 1.081 132 L CA 2.499 57.260 54.840 -0.131 0.000 0.752 132 L CB -0.404 41.520 42.059 -0.225 0.000 0.896 132 L HN 0.567 nan 8.230 nan 0.000 0.433 133 M N -1.394 118.139 119.600 -0.112 0.000 2.099 133 M HA -0.146 4.334 4.480 0.001 0.000 0.262 133 M C 2.132 178.434 176.300 0.002 0.000 1.067 133 M CA 1.914 57.199 55.300 -0.026 0.000 1.124 133 M CB -0.163 32.467 32.600 0.049 0.000 1.353 133 M HN 0.297 nan 8.290 nan 0.000 0.410 134 A N 0.325 123.144 122.820 -0.002 0.000 1.972 134 A HA -0.200 4.120 4.320 0.001 0.000 0.219 134 A C 2.175 179.737 177.584 -0.035 0.000 1.169 134 A CA 1.919 53.954 52.037 -0.003 0.000 0.635 134 A CB -0.671 18.330 19.000 0.001 0.000 0.810 134 A HN 0.619 nan 8.150 nan 0.000 0.446 135 K N -1.058 119.306 120.400 -0.059 0.000 2.098 135 K HA -0.040 4.280 4.320 0.001 0.000 0.203 135 K C 2.068 178.576 176.600 -0.153 0.000 1.051 135 K CA 0.672 56.906 56.287 -0.088 0.000 0.957 135 K CB -0.033 32.417 32.500 -0.082 0.000 0.738 135 K HN 0.283 nan 8.250 nan 0.000 0.447 136 R N -0.105 120.278 120.500 -0.195 0.000 2.156 136 R HA 0.132 4.473 4.340 0.001 0.000 0.207 136 R C 2.255 178.223 176.300 -0.554 0.000 1.040 136 R CA 0.803 56.645 56.100 -0.429 0.000 1.013 136 R CB -0.417 29.631 30.300 -0.421 0.000 0.931 136 R HN 0.168 nan 8.270 nan 0.000 0.465 137 A N 2.715 125.441 122.820 -0.156 0.000 1.903 137 A HA -0.152 4.168 4.320 0.001 0.000 0.219 137 A C -0.436 177.094 177.584 -0.090 0.000 1.191 137 A CA 1.571 53.629 52.037 0.034 0.000 0.638 137 A CB -1.551 17.540 19.000 0.151 0.000 0.823 137 A HN 0.180 nan 8.150 nan 0.000 0.451 138 P HA -0.106 nan 4.420 nan 0.000 0.218 138 P C 1.367 178.576 177.300 -0.152 0.000 1.148 138 P CA 0.831 63.877 63.100 -0.089 0.000 0.822 138 P CB -0.104 31.554 31.700 -0.070 0.000 0.784 139 L N -2.899 118.162 121.223 -0.270 0.000 2.072 139 L HA -0.151 4.190 4.340 0.001 0.000 0.205 139 L C 2.369 179.071 176.870 -0.279 0.000 1.079 139 L CA 1.334 56.004 54.840 -0.283 0.000 0.752 139 L CB -1.032 40.809 42.059 -0.363 0.000 0.906 139 L HN -0.024 nan 8.230 nan 0.000 0.436 140 Y N 0.409 120.510 120.300 -0.331 0.000 2.181 140 Y HA -0.175 4.375 4.550 0.001 0.000 0.288 140 Y C 2.770 178.335 175.900 -0.557 0.000 1.146 140 Y CA 0.885 58.622 58.100 -0.606 0.000 1.164 140 Y CB -0.689 36.991 38.460 -1.299 0.000 0.982 140 Y HN 0.039 nan 8.280 nan 0.000 0.515 141 R N -0.178 120.164 120.500 -0.264 0.000 2.120 141 R HA -0.167 4.173 4.340 0.001 0.000 0.234 141 R C 2.395 178.689 176.300 -0.009 0.000 1.123 141 R CA 1.328 57.404 56.100 -0.040 0.000 0.975 141 R CB -0.302 30.032 30.300 0.055 0.000 0.866 141 R HN 0.314 nan 8.270 nan 0.000 0.446 142 R N 1.030 121.504 120.500 -0.043 0.000 2.066 142 R HA -0.099 4.241 4.340 0.001 0.000 0.232 142 R C 2.125 178.424 176.300 -0.002 0.000 1.131 142 R CA 1.754 57.842 56.100 -0.020 0.000 0.955 142 R CB -0.025 30.251 30.300 -0.039 0.000 0.851 142 R HN 0.241 nan 8.270 nan 0.000 0.432 143 V N -1.718 118.192 119.914 -0.006 0.000 3.541 143 V HA 0.348 4.469 4.120 0.001 0.000 0.267 143 V C 0.776 176.899 176.094 0.048 0.000 1.213 143 V CA 0.362 62.676 62.300 0.024 0.000 1.149 143 V CB -0.385 31.456 31.823 0.030 0.000 0.822 143 V HN 0.242 nan 8.190 nan 0.000 0.462 144 A N 1.548 124.399 122.820 0.051 0.000 2.440 144 A HA 0.504 4.825 4.320 0.001 0.000 0.251 144 A C 1.298 178.940 177.584 0.096 0.000 1.089 144 A CA 0.540 52.636 52.037 0.098 0.000 0.779 144 A CB 0.380 19.480 19.000 0.167 0.000 1.022 144 A HN 0.725 nan 8.150 nan 0.000 0.492 145 T N -0.037 114.575 114.554 0.097 0.000 3.014 145 T HA 0.352 4.702 4.350 0.001 0.000 0.250 145 T C 0.408 175.159 174.700 0.085 0.000 1.060 145 T CA 0.445 62.593 62.100 0.079 0.000 1.040 145 T CB -0.064 68.844 68.868 0.067 0.000 0.971 145 T HN 0.617 nan 8.240 nan 0.000 0.497 146 M N 1.575 121.239 119.600 0.108 0.000 2.224 146 M HA 0.480 4.960 4.480 0.001 0.000 0.281 146 M C -1.838 174.546 176.300 0.140 0.000 1.025 146 M CA -0.608 54.759 55.300 0.111 0.000 0.954 146 M CB 2.188 34.845 32.600 0.096 0.000 1.639 146 M HN -0.052 nan 8.290 nan 0.000 0.461 147 R N 3.398 123.973 120.500 0.126 0.000 2.338 147 R HA 0.689 5.029 4.340 0.001 0.000 0.317 147 R C -1.313 174.992 176.300 0.009 0.000 0.968 147 R CA -0.717 55.433 56.100 0.083 0.000 0.849 147 R CB 1.971 32.327 30.300 0.094 0.000 1.128 147 R HN 0.478 nan 8.270 nan 0.000 0.448 148 V N 2.588 122.449 119.914 -0.089 0.000 2.444 148 V HA 0.097 4.217 4.120 0.001 0.000 0.294 148 V C -0.357 175.592 176.094 -0.241 0.000 1.022 148 V CA -0.900 61.303 62.300 -0.162 0.000 0.850 148 V CB 1.773 33.534 31.823 -0.104 0.000 0.992 148 V HN 0.634 nan 8.190 nan 0.000 0.426 149 D N 3.496 123.747 120.400 -0.248 0.000 2.339 149 D HA 0.143 4.783 4.640 0.001 0.000 0.256 149 D C 1.188 177.374 176.300 -0.189 0.000 1.214 149 D CA 0.235 54.112 54.000 -0.205 0.000 0.877 149 D CB 1.796 42.502 40.800 -0.157 0.000 1.111 149 D HN 0.758 nan 8.370 nan 0.000 0.478 150 T N 0.480 114.941 114.554 -0.155 0.000 3.069 150 T HA 0.052 4.403 4.350 0.001 0.000 0.252 150 T C 1.331 175.981 174.700 -0.084 0.000 1.053 150 T CA -0.275 61.756 62.100 -0.115 0.000 0.964 150 T CB 0.033 68.844 68.868 -0.095 0.000 1.005 150 T HN 0.177 nan 8.240 nan 0.000 0.532 151 N N 2.596 121.246 118.700 -0.083 0.000 2.036 151 N HA -0.077 4.664 4.740 0.001 0.000 0.195 151 N C 1.645 177.124 175.510 -0.052 0.000 1.037 151 N CA 1.349 54.362 53.050 -0.061 0.000 0.855 151 N CB -0.099 38.355 38.487 -0.055 0.000 1.033 151 N HN 0.536 nan 8.380 nan 0.000 0.423 152 R N 0.102 120.569 120.500 -0.055 0.000 2.432 152 R HA 0.239 4.579 4.340 0.001 0.000 0.260 152 R C 0.018 176.293 176.300 -0.043 0.000 0.935 152 R CA -0.155 55.919 56.100 -0.043 0.000 1.080 152 R CB 0.793 31.071 30.300 -0.037 0.000 1.155 152 R HN 0.055 nan 8.270 nan 0.000 0.531 153 R N 2.060 122.527 120.500 -0.054 0.000 2.312 153 R HA 0.131 4.472 4.340 0.001 0.000 0.311 153 R C -0.343 175.935 176.300 -0.036 0.000 1.004 153 R CA -0.661 55.410 56.100 -0.049 0.000 0.902 153 R CB 0.980 31.236 30.300 -0.073 0.000 1.073 153 R HN 0.157 nan 8.270 nan 0.000 0.457 154 N N 2.966 121.652 118.700 -0.023 0.000 2.399 154 N HA 0.092 4.833 4.740 0.001 0.000 0.250 154 N C -2.132 173.370 175.510 -0.014 0.000 1.272 154 N CA -1.227 51.813 53.050 -0.017 0.000 0.928 154 N CB 0.238 38.719 38.487 -0.010 0.000 1.158 154 N HN 0.127 nan 8.380 nan 0.000 0.463 155 P HA -0.143 nan 4.420 nan 0.000 0.217 155 P C 1.305 178.607 177.300 0.003 0.000 1.151 155 P CA 1.901 64.999 63.100 -0.004 0.000 0.849 155 P CB -0.142 31.557 31.700 -0.002 0.000 0.787 156 G N -0.280 108.523 108.800 0.005 0.000 2.408 156 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 156 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 156 G C 1.637 176.548 174.900 0.018 0.000 1.150 156 G CA 0.840 45.946 45.100 0.011 0.000 0.776 156 G HN 0.339 nan 8.290 nan 0.000 0.542 157 A N 0.109 122.937 122.820 0.014 0.000 1.930 157 A HA 0.140 4.461 4.320 0.001 0.000 0.217 157 A C 2.582 180.191 177.584 0.042 0.000 1.175 157 A CA 1.649 53.701 52.037 0.024 0.000 0.627 157 A CB -0.485 18.520 19.000 0.008 0.000 0.815 157 A HN 0.232 nan 8.150 nan 0.000 0.443 158 V N -0.456 119.468 119.914 0.016 0.000 2.295 158 V HA -0.224 3.896 4.120 0.001 0.000 0.246 158 V C 2.571 178.705 176.094 0.066 0.000 1.049 158 V CA 1.962 64.272 62.300 0.017 0.000 1.024 158 V CB -0.819 30.995 31.823 -0.016 0.000 0.648 158 V HN 0.359 nan 8.190 nan 0.000 0.447 159 V N -0.056 119.885 119.914 0.044 0.000 2.287 159 V HA -0.296 3.824 4.120 0.001 0.000 0.248 159 V C 2.618 178.744 176.094 0.053 0.000 1.053 159 V CA 2.245 64.572 62.300 0.044 0.000 1.027 159 V CB -0.774 31.065 31.823 0.028 0.000 0.646 159 V HN 0.475 nan 8.190 nan 0.000 0.447 160 R N -1.014 119.518 120.500 0.053 0.000 2.096 160 R HA -0.189 4.151 4.340 0.001 0.000 0.235 160 R C 2.300 178.635 176.300 0.058 0.000 1.127 160 R CA 1.784 57.911 56.100 0.045 0.000 0.968 160 R CB -0.521 29.802 30.300 0.038 0.000 0.861 160 R HN 0.692 nan 8.270 nan 0.000 0.440 161 H N 0.858 119.926 119.070 -0.003 0.000 2.319 161 H HA -0.068 4.488 4.556 0.000 0.000 0.299 161 H C 1.904 177.233 175.328 0.000 0.000 1.092 161 H CA 1.972 58.018 56.048 -0.003 0.000 1.302 161 H CB -0.044 29.714 29.762 -0.008 0.000 1.373 161 H HN 0.072 nan 8.280 nan 0.000 0.497 162 I N -0.043 120.595 120.570 0.113 0.000 2.142 162 I HA -0.267 3.903 4.170 0.001 0.000 0.240 162 I C 2.302 178.415 176.117 -0.007 0.000 1.078 162 I CA 1.107 62.440 61.300 0.055 0.000 1.343 162 I CB -0.335 37.713 38.000 0.080 0.000 1.046 162 I HN 0.281 nan 8.210 nan 0.000 0.405 163 L N 0.131 121.356 121.223 0.003 0.000 2.081 163 L HA -0.258 4.082 4.340 0.001 0.000 0.212 163 L C 2.629 179.481 176.870 -0.031 0.000 1.080 163 L CA 1.326 56.161 54.840 -0.007 0.000 0.754 163 L CB -0.588 41.472 42.059 0.001 0.000 0.893 163 L HN 0.223 nan 8.230 nan 0.000 0.433 164 S N -0.667 114.998 115.700 -0.059 0.000 2.423 164 S HA -0.092 4.378 4.470 0.001 0.000 0.231 164 S C 1.804 176.348 174.600 -0.093 0.000 1.014 164 S CA 1.026 59.178 58.200 -0.080 0.000 0.965 164 S CB -0.109 63.024 63.200 -0.112 0.000 0.785 164 S HN 0.412 nan 8.310 nan 0.000 0.495 165 R N 0.001 120.434 120.500 -0.111 0.000 2.362 165 R HA 0.332 4.673 4.340 0.001 0.000 0.227 165 R C 0.220 176.497 176.300 -0.038 0.000 0.905 165 R CA -0.107 55.940 56.100 -0.088 0.000 1.067 165 R CB 0.098 30.323 30.300 -0.125 0.000 1.078 165 R HN 0.289 nan 8.270 nan 0.000 0.516 166 L N 0.000 121.207 121.223 -0.026 0.000 2.949 166 L HA 0.000 4.340 4.340 0.001 0.000 0.249 166 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 166 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502