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 3jr9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVNSQD QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT RGNQTRAALM MGINRGTLRK KLKKYGMN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.019 176.300 -0.469 0.000 1.140 1 M CA 0.000 55.138 55.300 -0.269 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 F N 1.638 121.588 119.950 0.001 0.000 2.426 2 F HA 0.644 5.033 4.527 -0.230 0.000 0.348 2 F C 0.823 176.623 175.800 -0.000 0.000 1.124 2 F CA -0.696 57.304 58.000 0.000 0.000 1.008 2 F CB 1.680 40.680 39.000 0.000 0.000 1.139 2 F HN 0.768 nan 8.300 nan 0.000 0.452 3 E N 1.951 122.230 120.200 0.131 0.000 2.331 3 E HA 0.094 4.305 4.350 -0.230 0.000 0.272 3 E C -0.365 176.288 176.600 0.088 0.000 1.036 3 E CA -0.688 55.761 56.400 0.081 0.000 0.864 3 E CB 1.028 30.751 29.700 0.039 0.000 1.035 3 E HN 0.545 nan 8.360 nan 0.000 0.408 4 Q N 2.882 122.718 119.800 0.061 0.000 2.289 4 Q HA -0.014 4.188 4.340 -0.230 0.000 0.273 4 Q C -0.512 175.509 176.000 0.036 0.000 1.029 4 Q CA 0.253 56.084 55.803 0.045 0.000 0.896 4 Q CB 0.544 29.301 28.738 0.031 0.000 1.182 4 Q HN 0.318 nan 8.270 nan 0.000 0.385 5 R N 4.224 124.743 120.500 0.031 0.000 2.275 5 R HA 0.289 4.491 4.340 -0.230 0.000 0.326 5 R C -0.625 175.682 176.300 0.012 0.000 0.973 5 R CA -0.585 55.528 56.100 0.021 0.000 0.854 5 R CB 0.683 30.997 30.300 0.023 0.000 1.156 5 R HN 0.548 nan 8.270 nan 0.000 0.487 6 V N 1.817 121.737 119.914 0.009 0.000 3.237 6 V HA 0.081 4.063 4.120 -0.230 0.000 0.305 6 V C 0.956 177.051 176.094 0.001 0.000 1.096 6 V CA -0.064 62.239 62.300 0.005 0.000 1.130 6 V CB 0.850 32.676 31.823 0.005 0.000 1.048 6 V HN 0.899 nan 8.190 nan 0.000 0.484 7 N N 1.373 120.072 118.700 -0.001 0.000 2.149 7 N HA -0.173 4.429 4.740 -0.230 0.000 0.188 7 N C 1.895 177.402 175.510 -0.006 0.000 1.019 7 N CA 1.416 54.463 53.050 -0.005 0.000 0.857 7 N CB -0.244 38.240 38.487 -0.005 0.000 0.997 7 N HN 0.959 nan 8.380 nan 0.000 0.426 8 S N -0.150 115.548 115.700 -0.003 0.000 2.469 8 S HA -0.112 4.220 4.470 -0.230 0.000 0.238 8 S C 1.137 175.734 174.600 -0.005 0.000 0.998 8 S CA 1.189 59.386 58.200 -0.004 0.000 0.957 8 S CB 0.101 63.300 63.200 -0.001 0.000 0.764 8 S HN 0.196 nan 8.310 nan 0.000 0.514 9 D N -0.168 120.229 120.400 -0.004 0.000 2.398 9 D HA 0.285 4.787 4.640 -0.230 0.000 0.210 9 D C 1.377 177.674 176.300 -0.005 0.000 1.094 9 D CA -0.004 53.994 54.000 -0.003 0.000 0.839 9 D CB 0.461 41.261 40.800 0.001 0.000 0.963 9 D HN 0.216 nan 8.370 nan 0.000 0.506 10 V N 0.192 120.101 119.914 -0.009 0.000 2.379 10 V HA -0.008 3.974 4.120 -0.230 0.000 0.245 10 V C 1.012 177.094 176.094 -0.020 0.000 1.044 10 V CA 0.991 63.283 62.300 -0.014 0.000 1.036 10 V CB -0.109 31.703 31.823 -0.017 0.000 0.664 10 V HN 0.183 nan 8.190 nan 0.000 0.453 11 L N 1.888 123.098 121.223 -0.022 0.000 2.277 11 L HA 0.460 4.662 4.340 -0.230 0.000 0.284 11 L C -0.040 176.817 176.870 -0.021 0.000 1.028 11 L CA -0.049 54.776 54.840 -0.026 0.000 0.835 11 L CB 0.996 43.036 42.059 -0.033 0.000 1.215 11 L HN 0.286 nan 8.230 nan 0.000 0.425 12 T N -0.077 114.466 114.554 -0.019 0.000 2.916 12 T HA 0.801 5.013 4.350 -0.230 0.000 0.292 12 T C -0.510 174.180 174.700 -0.015 0.000 1.055 12 T CA -0.794 61.297 62.100 -0.015 0.000 1.009 12 T CB 2.429 71.291 68.868 -0.010 0.000 1.118 12 T HN 0.076 nan 8.240 nan 0.000 0.497 13 V N 1.550 121.455 119.914 -0.014 0.000 2.656 13 V HA 0.507 4.489 4.120 -0.230 0.000 0.307 13 V C 0.187 176.275 176.094 -0.010 0.000 1.051 13 V CA -1.000 61.292 62.300 -0.014 0.000 0.893 13 V CB 2.173 33.986 31.823 -0.017 0.000 0.999 13 V HN 1.118 nan 8.190 nan 0.000 0.426 14 S N 3.314 119.009 115.700 -0.009 0.000 2.516 14 S HA 0.445 4.777 4.470 -0.230 0.000 0.282 14 S C 0.377 174.973 174.600 -0.006 0.000 1.286 14 S CA -0.177 58.019 58.200 -0.006 0.000 1.066 14 S CB 0.506 63.703 63.200 -0.006 0.000 0.884 14 S HN 1.027 nan 8.310 nan 0.000 0.491 15 T N -0.588 113.964 114.554 -0.005 0.000 2.907 15 T HA 0.716 4.928 4.350 -0.230 0.000 0.290 15 T C -0.707 173.991 174.700 -0.002 0.000 1.066 15 T CA -0.841 61.257 62.100 -0.004 0.000 1.012 15 T CB 1.040 69.906 68.868 -0.003 0.000 1.184 15 T HN 0.230 nan 8.240 nan 0.000 0.522 16 V N 3.471 123.384 119.914 -0.002 0.000 2.417 16 V HA 0.503 4.485 4.120 -0.230 0.000 0.291 16 V C -0.006 176.088 176.094 -0.000 0.000 1.024 16 V CA -0.986 61.313 62.300 -0.001 0.000 0.861 16 V CB 1.138 32.960 31.823 -0.001 0.000 0.985 16 V HN 1.083 nan 8.190 nan 0.000 0.436 17 N N 2.941 121.641 118.700 0.000 0.000 2.447 17 N HA 0.159 4.761 4.740 -0.230 0.000 0.271 17 N C 1.221 176.732 175.510 0.001 0.000 1.226 17 N CA -0.151 52.900 53.050 0.001 0.000 0.980 17 N CB 0.818 39.305 38.487 0.001 0.000 1.206 17 N HN 0.504 nan 8.380 nan 0.000 0.558 18 S N -1.537 114.164 115.700 0.002 0.000 2.493 18 S HA -0.180 4.152 4.470 -0.230 0.000 0.243 18 S C 0.687 175.288 174.600 0.001 0.000 0.991 18 S CA 0.895 59.096 58.200 0.002 0.000 0.957 18 S CB -0.392 62.810 63.200 0.002 0.000 0.756 18 S HN 0.637 nan 8.310 nan 0.000 0.521 19 Q N 0.913 120.714 119.800 0.001 0.000 2.204 19 Q HA 0.289 4.491 4.340 -0.230 0.000 0.209 19 Q C -0.412 175.588 176.000 0.001 0.000 0.861 19 Q CA -0.024 55.780 55.803 0.001 0.000 0.971 19 Q CB -0.082 28.657 28.738 0.001 0.000 1.095 19 Q HN 0.322 nan 8.270 nan 0.000 0.486 20 D N 0.497 120.897 120.400 0.000 0.000 2.708 20 D HA -0.187 4.315 4.640 -0.230 0.000 0.236 20 D C -0.580 175.720 176.300 -0.000 0.000 1.146 20 D CA 0.887 54.887 54.000 0.000 0.000 0.662 20 D CB -0.360 40.440 40.800 0.000 0.000 1.059 20 D HN 0.264 nan 8.370 nan 0.000 0.428 21 Q N -0.823 118.977 119.800 -0.000 0.000 2.345 21 Q HA 0.553 4.755 4.340 -0.230 0.000 0.268 21 Q C -0.544 175.456 176.000 -0.000 0.000 1.054 21 Q CA -0.750 55.053 55.803 -0.000 0.000 0.835 21 Q CB 2.134 30.872 28.738 -0.000 0.000 1.339 21 Q HN -0.012 nan 8.270 nan 0.000 0.447 22 V N 2.919 122.832 119.914 -0.001 0.000 2.432 22 V HA 0.588 4.570 4.120 -0.230 0.000 0.271 22 V C -0.012 176.082 176.094 -0.001 0.000 1.046 22 V CA -0.260 62.039 62.300 -0.001 0.000 0.945 22 V CB 0.641 32.463 31.823 -0.001 0.000 0.992 22 V HN 0.947 nan 8.190 nan 0.000 0.471 23 T N 2.091 116.644 114.554 -0.001 0.000 2.883 23 T HA 0.529 4.741 4.350 -0.230 0.000 0.296 23 T C -0.951 173.748 174.700 -0.002 0.000 1.117 23 T CA -1.025 61.074 62.100 -0.001 0.000 1.006 23 T CB 2.148 71.016 68.868 -0.000 0.000 1.191 23 T HN 0.376 nan 8.240 nan 0.000 0.508 24 Q N 1.358 121.157 119.800 -0.002 0.000 2.331 24 Q HA 0.452 4.654 4.340 -0.230 0.000 0.257 24 Q C -0.716 175.282 176.000 -0.003 0.000 0.957 24 Q CA -0.176 55.626 55.803 -0.003 0.000 0.923 24 Q CB 1.787 30.523 28.738 -0.003 0.000 1.212 24 Q HN 0.574 nan 8.270 nan 0.000 0.443 25 K N 2.948 123.345 120.400 -0.005 0.000 2.203 25 K HA 0.513 4.695 4.320 -0.230 0.000 0.251 25 K C -2.453 174.143 176.600 -0.007 0.000 0.944 25 K CA -2.064 54.220 56.287 -0.004 0.000 0.829 25 K CB 1.289 33.787 32.500 -0.003 0.000 1.125 25 K HN 0.216 nan 8.250 nan 0.000 0.430 26 P HA -0.133 nan 4.420 nan 0.000 0.266 26 P C 0.311 177.603 177.300 -0.013 0.000 1.186 26 P CA -0.010 63.084 63.100 -0.009 0.000 0.767 26 P CB 0.438 32.134 31.700 -0.006 0.000 0.820 27 L N 4.153 125.365 121.223 -0.018 0.000 2.131 27 L HA -0.131 4.071 4.340 -0.230 0.000 0.210 27 L C 2.265 179.120 176.870 -0.024 0.000 1.092 27 L CA 1.678 56.503 54.840 -0.025 0.000 0.759 27 L CB -0.763 41.277 42.059 -0.031 0.000 0.903 27 L HN 0.269 nan 8.230 nan 0.000 0.435 28 R N -0.208 120.282 120.500 -0.018 0.000 2.159 28 R HA -0.247 3.955 4.340 -0.230 0.000 0.249 28 R C 1.883 178.177 176.300 -0.010 0.000 1.136 28 R CA 2.103 58.196 56.100 -0.012 0.000 0.951 28 R CB -0.681 29.616 30.300 -0.004 0.000 0.876 28 R HN 0.452 nan 8.270 nan 0.000 0.440 29 D N -0.426 119.970 120.400 -0.008 0.000 2.144 29 D HA -0.069 4.433 4.640 -0.230 0.000 0.200 29 D C 1.941 178.235 176.300 -0.009 0.000 0.978 29 D CA 1.155 55.153 54.000 -0.003 0.000 0.833 29 D CB -0.198 40.601 40.800 -0.001 0.000 0.961 29 D HN 0.113 nan 8.370 nan 0.000 0.470 30 S N -0.007 115.682 115.700 -0.017 0.000 2.382 30 S HA -0.093 4.239 4.470 -0.230 0.000 0.228 30 S C 2.317 176.897 174.600 -0.034 0.000 1.027 30 S CA 0.531 58.716 58.200 -0.024 0.000 0.991 30 S CB -0.139 63.043 63.200 -0.029 0.000 0.823 30 S HN 0.102 nan 8.310 nan 0.000 0.469 31 V N 2.021 121.913 119.914 -0.037 0.000 2.358 31 V HA -0.153 3.829 4.120 -0.230 0.000 0.246 31 V C 2.346 178.417 176.094 -0.039 0.000 1.047 31 V CA 1.455 63.725 62.300 -0.051 0.000 1.035 31 V CB -0.529 31.263 31.823 -0.051 0.000 0.658 31 V HN 0.405 nan 8.190 nan 0.000 0.452 32 K N -0.315 120.076 120.400 -0.014 0.000 2.009 32 K HA -0.253 3.928 4.320 -0.230 0.000 0.210 32 K C 2.340 178.943 176.600 0.006 0.000 1.049 32 K CA 1.809 58.102 56.287 0.009 0.000 0.929 32 K CB -0.250 32.264 32.500 0.023 0.000 0.714 32 K HN 0.451 nan 8.250 nan 0.000 0.440 33 Q N 0.220 120.019 119.800 -0.002 0.000 2.050 33 Q HA -0.152 4.050 4.340 -0.230 0.000 0.202 33 Q C 2.111 178.102 176.000 -0.015 0.000 0.980 33 Q CA 1.509 57.312 55.803 0.001 0.000 0.840 33 Q CB -0.113 28.624 28.738 -0.002 0.000 0.898 33 Q HN 0.329 nan 8.270 nan 0.000 0.424 34 A N 0.757 123.555 122.820 -0.037 0.000 1.948 34 A HA -0.208 3.973 4.320 -0.230 0.000 0.220 34 A C 2.045 179.576 177.584 -0.088 0.000 1.177 34 A CA 1.390 53.392 52.037 -0.058 0.000 0.636 34 A CB -0.692 18.258 19.000 -0.082 0.000 0.815 34 A HN 0.409 nan 8.150 nan 0.000 0.449 35 L N -1.346 119.801 121.223 -0.126 0.000 2.095 35 L HA -0.118 4.084 4.340 -0.230 0.000 0.204 35 L C 2.564 179.288 176.870 -0.243 0.000 1.080 35 L CA 1.376 56.052 54.840 -0.274 0.000 0.759 35 L CB -0.386 41.542 42.059 -0.218 0.000 0.914 35 L HN 0.318 nan 8.230 nan 0.000 0.439 36 K N 0.092 120.494 120.400 0.004 0.000 2.074 36 K HA -0.254 3.928 4.320 -0.230 0.000 0.209 36 K C 1.893 178.545 176.600 0.085 0.000 1.048 36 K CA 2.025 58.390 56.287 0.129 0.000 0.926 36 K CB -0.223 32.338 32.500 0.101 0.000 0.713 36 K HN 0.184 nan 8.250 nan 0.000 0.444 37 N N 0.159 118.875 118.700 0.025 0.000 2.142 37 N HA -0.192 4.409 4.740 -0.230 0.000 0.186 37 N C 1.660 177.180 175.510 0.017 0.000 1.023 37 N CA 1.086 54.150 53.050 0.024 0.000 0.852 37 N CB -0.207 38.289 38.487 0.015 0.000 0.998 37 N HN 0.241 nan 8.380 nan 0.000 0.424 38 Y N -0.422 119.774 120.300 -0.175 0.000 2.207 38 Y HA -0.189 4.226 4.550 -0.226 0.000 0.287 38 Y C 1.280 177.095 175.900 -0.141 0.000 1.156 38 Y CA 1.588 59.558 58.100 -0.216 0.000 1.182 38 Y CB -0.251 37.987 38.460 -0.370 0.000 0.979 38 Y HN 0.034 nan 8.280 nan 0.000 0.521 39 F N -0.140 119.798 119.950 -0.020 0.000 2.259 39 F HA -0.017 4.372 4.527 -0.229 0.000 0.298 39 F C 2.566 178.303 175.800 -0.105 0.000 1.088 39 F CA 0.687 58.627 58.000 -0.101 0.000 1.358 39 F CB -1.422 37.582 39.000 0.006 0.000 1.040 39 F HN 0.144 nan 8.300 nan 0.000 0.505 40 A N -0.252 122.631 122.820 0.106 0.000 1.892 40 A HA -0.267 3.915 4.320 -0.230 0.000 0.218 40 A C 2.059 179.638 177.584 -0.008 0.000 1.188 40 A CA 1.799 53.863 52.037 0.045 0.000 0.631 40 A CB -0.854 18.167 19.000 0.036 0.000 0.822 40 A HN 0.312 nan 8.150 nan 0.000 0.447 41 Q N -1.544 118.225 119.800 -0.052 0.000 2.436 41 Q HA 0.117 4.319 4.340 -0.230 0.000 0.209 41 Q C 0.331 176.263 176.000 -0.113 0.000 0.965 41 Q CA 0.393 56.149 55.803 -0.077 0.000 0.910 41 Q CB -0.199 28.489 28.738 -0.084 0.000 0.980 41 Q HN 0.493 nan 8.270 nan 0.000 0.491 42 L N 2.330 123.469 121.223 -0.140 0.000 2.512 42 L HA 0.223 4.424 4.340 -0.230 0.000 0.247 42 L C -1.047 175.795 176.870 -0.046 0.000 1.204 42 L CA -0.225 54.537 54.840 -0.130 0.000 1.153 42 L CB -0.099 41.847 42.059 -0.189 0.000 1.415 42 L HN 0.102 nan 8.230 nan 0.000 0.406 43 N N 1.370 120.047 118.700 -0.038 0.000 2.851 43 N HA 0.452 5.054 4.740 -0.230 0.000 0.248 43 N C -0.004 175.495 175.510 -0.019 0.000 1.221 43 N CA -0.580 52.457 53.050 -0.022 0.000 0.847 43 N CB 1.331 39.808 38.487 -0.015 0.000 1.150 43 N HN 0.279 nan 8.380 nan 0.000 0.507 44 G N 0.552 109.341 108.800 -0.018 0.000 4.729 44 G HA2 0.093 3.915 3.960 -0.230 0.000 0.258 44 G HA3 0.093 3.915 3.960 -0.230 0.000 0.258 44 G C -0.211 174.681 174.900 -0.013 0.000 1.188 44 G CA -0.455 44.634 45.100 -0.018 0.000 0.866 44 G HN 0.471 nan 8.290 nan 0.000 0.562 45 Q N 1.731 121.522 119.800 -0.015 0.000 2.428 45 Q HA 0.112 4.314 4.340 -0.230 0.000 0.276 45 Q C 0.415 176.422 176.000 0.011 0.000 1.059 45 Q CA -0.012 55.788 55.803 -0.004 0.000 0.923 45 Q CB 0.711 29.443 28.738 -0.010 0.000 1.283 45 Q HN 0.565 nan 8.270 nan 0.000 0.447 46 D N 1.173 121.587 120.400 0.024 0.000 2.283 46 D HA 0.356 4.858 4.640 -0.230 0.000 0.248 46 D C -0.776 175.566 176.300 0.071 0.000 1.072 46 D CA -0.456 53.570 54.000 0.043 0.000 0.929 46 D CB 0.977 41.797 40.800 0.034 0.000 1.182 46 D HN 0.282 nan 8.370 nan 0.000 0.433 47 V N 1.465 121.440 119.914 0.102 0.000 2.960 47 V HA 0.417 4.399 4.120 -0.230 0.000 0.315 47 V C 0.289 176.451 176.094 0.112 0.000 1.087 47 V CA -0.899 61.486 62.300 0.142 0.000 0.982 47 V CB 1.698 33.664 31.823 0.239 0.000 1.039 47 V HN 0.874 nan 8.190 nan 0.000 0.437 48 N N 0.988 119.751 118.700 0.106 0.000 2.330 48 N HA 0.066 4.668 4.740 -0.230 0.000 0.249 48 N C -0.413 175.145 175.510 0.080 0.000 1.413 48 N CA 0.048 53.148 53.050 0.082 0.000 0.817 48 N CB 0.404 38.927 38.487 0.060 0.000 1.362 48 N HN 0.823 nan 8.380 nan 0.000 0.499 49 D N -0.842 119.614 120.400 0.093 0.000 2.640 49 D HA 0.028 4.529 4.640 -0.230 0.000 0.282 49 D C 0.981 177.324 176.300 0.073 0.000 1.558 49 D CA -0.350 53.698 54.000 0.080 0.000 0.820 49 D CB -0.372 40.466 40.800 0.062 0.000 1.243 49 D HN 0.034 nan 8.370 nan 0.000 0.456 50 L N 0.418 121.695 121.223 0.091 0.000 2.131 50 L HA -0.025 4.177 4.340 -0.230 0.000 0.210 50 L C 2.015 178.901 176.870 0.027 0.000 1.092 50 L CA 1.540 56.401 54.840 0.035 0.000 0.759 50 L CB -0.813 41.308 42.059 0.104 0.000 0.903 50 L HN 0.147 nan 8.230 nan 0.000 0.435 51 Y N 0.163 120.459 120.300 -0.006 0.000 2.133 51 Y HA -0.247 4.162 4.550 -0.235 0.000 0.287 51 Y C 2.643 178.535 175.900 -0.014 0.000 1.134 51 Y CA 2.041 60.136 58.100 -0.009 0.000 1.133 51 Y CB -0.048 38.416 38.460 0.007 0.000 0.987 51 Y HN 0.331 nan 8.280 nan 0.000 0.502 52 E N 0.424 120.708 120.200 0.140 0.000 2.110 52 E HA -0.212 4.000 4.350 -0.230 0.000 0.193 52 E C 2.063 178.646 176.600 -0.028 0.000 0.988 52 E CA 1.364 57.804 56.400 0.067 0.000 0.804 52 E CB -0.683 29.075 29.700 0.097 0.000 0.745 52 E HN 0.520 nan 8.360 nan 0.000 0.458 53 L N -0.503 120.689 121.223 -0.051 0.000 2.012 53 L HA -0.158 4.044 4.340 -0.230 0.000 0.210 53 L C 2.288 179.066 176.870 -0.153 0.000 1.073 53 L CA 1.552 56.333 54.840 -0.098 0.000 0.748 53 L CB -0.476 41.494 42.059 -0.149 0.000 0.891 53 L HN 0.106 nan 8.230 nan 0.000 0.431 54 V N -0.741 119.046 119.914 -0.212 0.000 2.270 54 V HA -0.270 3.712 4.120 -0.230 0.000 0.245 54 V C 2.442 178.392 176.094 -0.240 0.000 1.043 54 V CA 1.681 63.835 62.300 -0.244 0.000 1.014 54 V CB -0.633 31.023 31.823 -0.278 0.000 0.645 54 V HN 0.480 nan 8.190 nan 0.000 0.447 55 L N 0.808 121.842 121.223 -0.315 0.000 2.021 55 L HA -0.233 3.969 4.340 -0.230 0.000 0.215 55 L C 2.451 179.257 176.870 -0.105 0.000 1.074 55 L CA 2.559 57.243 54.840 -0.259 0.000 0.760 55 L CB -0.801 41.097 42.059 -0.269 0.000 0.889 55 L HN 0.267 nan 8.230 nan 0.000 0.433 56 A N -1.169 121.629 122.820 -0.037 0.000 1.902 56 A HA -0.242 3.940 4.320 -0.230 0.000 0.217 56 A C 2.236 179.753 177.584 -0.112 0.000 1.181 56 A CA 1.630 53.695 52.037 0.046 0.000 0.623 56 A CB -0.695 18.389 19.000 0.139 0.000 0.818 56 A HN 0.519 nan 8.150 nan 0.000 0.443 57 E N -0.489 119.641 120.200 -0.117 0.000 2.204 57 E HA -0.096 4.116 4.350 -0.230 0.000 0.195 57 E C 1.626 178.132 176.600 -0.156 0.000 0.990 57 E CA 1.384 57.703 56.400 -0.134 0.000 0.821 57 E CB -0.096 29.525 29.700 -0.131 0.000 0.750 57 E HN 0.302 nan 8.360 nan 0.000 0.477 58 V N -0.075 119.742 119.914 -0.161 0.000 2.795 58 V HA -0.018 3.964 4.120 -0.230 0.000 0.243 58 V C 1.888 177.881 176.094 -0.168 0.000 1.069 58 V CA 1.102 63.312 62.300 -0.150 0.000 1.089 58 V CB -0.141 31.600 31.823 -0.137 0.000 0.756 58 V HN 0.195 nan 8.190 nan 0.000 0.471 59 E N 0.439 120.521 120.200 -0.196 0.000 2.072 59 E HA -0.303 3.909 4.350 -0.230 0.000 0.191 59 E C 2.151 178.516 176.600 -0.393 0.000 0.985 59 E CA 1.594 57.861 56.400 -0.222 0.000 0.801 59 E CB -0.085 29.546 29.700 -0.115 0.000 0.750 59 E HN 0.660 nan 8.360 nan 0.000 0.452 60 Q N 1.374 120.784 119.800 -0.650 0.000 2.014 60 Q HA -0.154 4.048 4.340 -0.230 0.000 0.207 60 Q C -0.935 174.892 176.000 -0.288 0.000 0.993 60 Q CA 2.396 57.822 55.803 -0.627 0.000 0.850 60 Q CB -1.265 27.140 28.738 -0.555 0.000 0.916 60 Q HN 0.136 nan 8.270 nan 0.000 0.417 61 P HA -0.074 nan 4.420 nan 0.000 0.219 61 P C 1.325 178.563 177.300 -0.104 0.000 1.150 61 P CA 0.807 63.830 63.100 -0.129 0.000 0.814 61 P CB -0.146 31.489 31.700 -0.109 0.000 0.787 62 L N -0.721 120.434 121.223 -0.115 0.000 2.017 62 L HA -0.131 4.071 4.340 -0.230 0.000 0.208 62 L C 2.152 178.981 176.870 -0.068 0.000 1.073 62 L CA 1.836 56.624 54.840 -0.086 0.000 0.745 62 L CB -1.472 40.537 42.059 -0.084 0.000 0.894 62 L HN -0.143 nan 8.230 nan 0.000 0.432 63 L N -0.538 120.636 121.223 -0.081 0.000 2.017 63 L HA -0.215 3.987 4.340 -0.230 0.000 0.208 63 L C 2.476 179.330 176.870 -0.028 0.000 1.073 63 L CA 1.624 56.440 54.840 -0.041 0.000 0.745 63 L CB -0.912 41.126 42.059 -0.036 0.000 0.894 63 L HN 0.370 nan 8.230 nan 0.000 0.432 64 D N -0.025 120.344 120.400 -0.051 0.000 2.126 64 D HA -0.266 4.236 4.640 -0.230 0.000 0.190 64 D C 2.174 178.469 176.300 -0.009 0.000 1.001 64 D CA 1.830 55.812 54.000 -0.030 0.000 0.841 64 D CB 0.076 40.847 40.800 -0.049 0.000 0.949 64 D HN 0.086 nan 8.370 nan 0.000 0.446 65 M N -0.263 119.326 119.600 -0.019 0.000 2.132 65 M HA -0.087 4.255 4.480 -0.230 0.000 0.263 65 M C 2.192 178.510 176.300 0.031 0.000 1.065 65 M CA 0.758 56.058 55.300 -0.000 0.000 1.122 65 M CB -0.325 32.260 32.600 -0.026 0.000 1.365 65 M HN -0.103 nan 8.290 nan 0.000 0.411 66 V N -0.101 119.819 119.914 0.010 0.000 2.407 66 V HA -0.291 3.691 4.120 -0.230 0.000 0.248 66 V C 2.418 178.567 176.094 0.092 0.000 1.055 66 V CA 1.273 63.595 62.300 0.037 0.000 1.049 66 V CB -0.685 31.139 31.823 0.003 0.000 0.662 66 V HN 0.441 nan 8.190 nan 0.000 0.455 67 M N -0.805 118.830 119.600 0.059 0.000 2.132 67 M HA -0.148 4.194 4.480 -0.230 0.000 0.263 67 M C 2.227 178.565 176.300 0.064 0.000 1.065 67 M CA 1.524 56.858 55.300 0.056 0.000 1.122 67 M CB -1.269 31.353 32.600 0.036 0.000 1.365 67 M HN 0.402 nan 8.290 nan 0.000 0.411 68 Q N -1.048 118.791 119.800 0.065 0.000 2.077 68 Q HA -0.245 3.957 4.340 -0.230 0.000 0.206 68 Q C 2.099 178.152 176.000 0.088 0.000 0.989 68 Q CA 1.947 57.787 55.803 0.062 0.000 0.853 68 Q CB -0.499 28.273 28.738 0.057 0.000 0.907 68 Q HN 0.472 nan 8.270 nan 0.000 0.418 69 Y N 1.430 121.726 120.300 -0.007 0.000 2.081 69 Y HA -0.258 4.153 4.550 -0.233 0.000 0.280 69 Y C 2.547 178.445 175.900 -0.003 0.000 1.163 69 Y CA 2.061 60.157 58.100 -0.005 0.000 1.135 69 Y CB -0.405 38.051 38.460 -0.006 0.000 0.970 69 Y HN 0.220 nan 8.280 nan 0.000 0.498 70 T N -1.619 113.019 114.554 0.139 0.000 3.215 70 T HA 0.053 4.265 4.350 -0.230 0.000 0.254 70 T C 0.607 175.307 174.700 -0.000 0.000 1.149 70 T CA 0.324 62.456 62.100 0.053 0.000 1.042 70 T CB -0.618 68.303 68.868 0.089 0.000 0.966 70 T HN 0.407 nan 8.240 nan 0.000 0.534 71 R N 0.522 121.015 120.500 -0.011 0.000 3.322 71 R HA -0.180 4.022 4.340 -0.230 0.000 0.253 71 R C 1.274 177.574 176.300 -0.000 0.000 0.987 71 R CA 0.316 56.406 56.100 -0.016 0.000 0.666 71 R CB -2.282 27.993 30.300 -0.040 0.000 1.072 71 R HN 0.856 nan 8.270 nan 0.000 0.447 72 G N -0.492 108.316 108.800 0.014 0.000 2.184 72 G HA2 -0.373 3.449 3.960 -0.230 0.000 0.264 72 G HA3 -0.373 3.449 3.960 -0.230 0.000 0.264 72 G C -0.069 174.841 174.900 0.017 0.000 0.975 72 G CA 0.176 45.286 45.100 0.016 0.000 0.642 72 G HN 0.504 nan 8.290 nan 0.000 0.536 73 N N 0.982 119.693 118.700 0.019 0.000 2.399 73 N HA 0.236 4.838 4.740 -0.230 0.000 0.259 73 N C 1.584 177.110 175.510 0.027 0.000 1.160 73 N CA 0.150 53.211 53.050 0.019 0.000 0.946 73 N CB 0.412 38.908 38.487 0.015 0.000 1.156 73 N HN 0.589 nan 8.380 nan 0.000 0.489 74 Q N 1.535 121.348 119.800 0.023 0.000 2.230 74 Q HA -0.072 4.130 4.340 -0.230 0.000 0.202 74 Q C 1.065 177.080 176.000 0.024 0.000 0.963 74 Q CA 1.287 57.105 55.803 0.025 0.000 0.866 74 Q CB 0.219 28.970 28.738 0.021 0.000 0.931 74 Q HN 0.611 nan 8.270 nan 0.000 0.452 75 T N 0.775 115.341 114.554 0.021 0.000 2.732 75 T HA -0.070 4.142 4.350 -0.230 0.000 0.261 75 T C 1.762 176.476 174.700 0.025 0.000 1.040 75 T CA 0.825 62.937 62.100 0.020 0.000 1.145 75 T CB -0.074 68.803 68.868 0.015 0.000 0.866 75 T HN 0.232 nan 8.240 nan 0.000 0.427 76 R N 1.022 121.540 120.500 0.030 0.000 2.092 76 R HA 0.076 4.278 4.340 -0.230 0.000 0.231 76 R C 2.808 179.138 176.300 0.050 0.000 1.119 76 R CA 1.146 57.270 56.100 0.041 0.000 0.970 76 R CB -0.510 29.819 30.300 0.047 0.000 0.864 76 R HN 0.361 nan 8.270 nan 0.000 0.440 77 A N 1.578 124.428 122.820 0.049 0.000 1.858 77 A HA -0.134 4.048 4.320 -0.230 0.000 0.216 77 A C 2.420 180.023 177.584 0.032 0.000 1.190 77 A CA 1.807 53.873 52.037 0.048 0.000 0.617 77 A CB -0.697 18.330 19.000 0.046 0.000 0.827 77 A HN 0.379 nan 8.150 nan 0.000 0.443 78 A N -0.617 122.220 122.820 0.028 0.000 1.933 78 A HA -0.020 4.162 4.320 -0.230 0.000 0.218 78 A C 2.184 179.778 177.584 0.018 0.000 1.175 78 A CA 1.459 53.509 52.037 0.022 0.000 0.628 78 A CB -0.574 18.439 19.000 0.020 0.000 0.814 78 A HN 0.476 nan 8.150 nan 0.000 0.444 79 L N -0.652 120.583 121.223 0.020 0.000 2.083 79 L HA -0.206 3.996 4.340 -0.230 0.000 0.209 79 L C 2.911 179.790 176.870 0.015 0.000 1.083 79 L CA 1.885 56.736 54.840 0.018 0.000 0.752 79 L CB -0.380 41.691 42.059 0.021 0.000 0.899 79 L HN 0.737 nan 8.230 nan 0.000 0.433 80 M N -2.415 117.197 119.600 0.019 0.000 2.388 80 M HA -0.069 4.273 4.480 -0.230 0.000 0.265 80 M C 1.996 178.290 176.300 -0.009 0.000 1.088 80 M CA 1.431 56.736 55.300 0.007 0.000 1.134 80 M CB -0.157 32.453 32.600 0.016 0.000 1.384 80 M HN 0.088 nan 8.290 nan 0.000 0.447 81 M N 1.093 120.690 119.600 -0.004 0.000 2.492 81 M HA 0.183 4.525 4.480 -0.230 0.000 0.262 81 M C 1.079 177.377 176.300 -0.002 0.000 1.090 81 M CA 1.117 56.412 55.300 -0.008 0.000 1.110 81 M CB -0.102 32.498 32.600 -0.001 0.000 1.407 81 M HN 0.707 nan 8.290 nan 0.000 0.470 82 G N 2.899 111.700 108.800 0.002 0.000 2.198 82 G HA2 -0.225 3.597 3.960 -0.230 0.000 0.257 82 G HA3 -0.225 3.597 3.960 -0.230 0.000 0.257 82 G C -0.027 174.878 174.900 0.008 0.000 1.042 82 G CA 0.408 45.511 45.100 0.004 0.000 0.791 82 G HN 0.634 nan 8.290 nan 0.000 0.502 83 I N -3.386 117.191 120.570 0.011 0.000 2.785 83 I HA 0.566 4.598 4.170 -0.230 0.000 0.302 83 I C 0.226 176.351 176.117 0.015 0.000 1.069 83 I CA -1.466 59.842 61.300 0.014 0.000 1.045 83 I CB 1.790 39.802 38.000 0.019 0.000 1.236 83 I HN 0.047 nan 8.210 nan 0.000 0.429 84 N N 3.368 122.076 118.700 0.014 0.000 2.353 84 N HA -0.073 4.529 4.740 -0.230 0.000 0.248 84 N C 0.912 176.431 175.510 0.015 0.000 1.240 84 N CA 0.294 53.352 53.050 0.013 0.000 0.862 84 N CB 0.967 39.460 38.487 0.011 0.000 1.086 84 N HN 0.765 nan 8.380 nan 0.000 0.453 85 R N 2.676 123.184 120.500 0.014 0.000 2.120 85 R HA -0.103 4.099 4.340 -0.230 0.000 0.234 85 R C 1.868 178.177 176.300 0.015 0.000 1.123 85 R CA 1.828 57.937 56.100 0.015 0.000 0.975 85 R CB -0.488 29.820 30.300 0.013 0.000 0.866 85 R HN 0.758 nan 8.270 nan 0.000 0.446 86 G N -0.850 107.957 108.800 0.012 0.000 2.422 86 G HA2 -0.265 3.557 3.960 -0.230 0.000 0.218 86 G HA3 -0.265 3.557 3.960 -0.230 0.000 0.218 86 G C 1.405 176.312 174.900 0.012 0.000 1.140 86 G CA 1.122 46.229 45.100 0.010 0.000 0.775 86 G HN 0.510 nan 8.290 nan 0.000 0.545 87 T N -0.620 113.943 114.554 0.015 0.000 3.014 87 T HA 0.016 4.227 4.350 -0.230 0.000 0.263 87 T C 2.315 177.031 174.700 0.027 0.000 1.078 87 T CA 1.126 63.237 62.100 0.018 0.000 1.135 87 T CB -0.113 68.767 68.868 0.020 0.000 0.895 87 T HN 0.062 nan 8.240 nan 0.000 0.480 88 L N 1.286 122.526 121.223 0.028 0.000 2.017 88 L HA 0.148 4.350 4.340 -0.230 0.000 0.208 88 L C 2.733 179.626 176.870 0.037 0.000 1.073 88 L CA 1.709 56.571 54.840 0.036 0.000 0.745 88 L CB -0.596 41.482 42.059 0.031 0.000 0.894 88 L HN 0.171 nan 8.230 nan 0.000 0.432 89 R N -0.467 120.049 120.500 0.026 0.000 2.096 89 R HA -0.179 4.023 4.340 -0.230 0.000 0.235 89 R C 2.360 178.669 176.300 0.015 0.000 1.127 89 R CA 1.553 57.665 56.100 0.021 0.000 0.968 89 R CB -0.400 29.909 30.300 0.014 0.000 0.861 89 R HN 0.398 nan 8.270 nan 0.000 0.440 90 K N 1.494 121.900 120.400 0.009 0.000 2.026 90 K HA -0.176 4.006 4.320 -0.230 0.000 0.208 90 K C 1.758 178.347 176.600 -0.018 0.000 1.048 90 K CA 1.540 57.823 56.287 -0.007 0.000 0.929 90 K CB 0.088 32.584 32.500 -0.007 0.000 0.713 90 K HN 0.035 nan 8.250 nan 0.000 0.439 91 K N 0.622 121.032 120.400 0.017 0.000 2.057 91 K HA -0.102 4.079 4.320 -0.230 0.000 0.207 91 K C 2.241 178.905 176.600 0.107 0.000 1.049 91 K CA 1.362 57.682 56.287 0.053 0.000 0.931 91 K CB -0.159 32.427 32.500 0.143 0.000 0.714 91 K HN 0.154 nan 8.250 nan 0.000 0.440 92 L N 1.215 122.501 121.223 0.105 0.000 2.012 92 L HA -0.265 3.937 4.340 -0.230 0.000 0.210 92 L C 2.645 179.557 176.870 0.071 0.000 1.073 92 L CA 1.502 56.412 54.840 0.116 0.000 0.748 92 L CB -0.448 41.653 42.059 0.070 0.000 0.891 92 L HN 0.209 nan 8.230 nan 0.000 0.431 93 K N 0.801 121.209 120.400 0.014 0.000 2.044 93 K HA -0.289 3.893 4.320 -0.230 0.000 0.210 93 K C 2.204 178.762 176.600 -0.071 0.000 1.049 93 K CA 1.972 58.248 56.287 -0.018 0.000 0.927 93 K CB -0.112 32.373 32.500 -0.025 0.000 0.713 93 K HN 0.053 nan 8.250 nan 0.000 0.443 94 K N -0.602 119.698 120.400 -0.167 0.000 2.127 94 K HA -0.217 3.965 4.320 -0.230 0.000 0.208 94 K C 0.998 177.347 176.600 -0.419 0.000 1.047 94 K CA 1.926 57.989 56.287 -0.373 0.000 0.927 94 K CB -0.116 31.992 32.500 -0.652 0.000 0.716 94 K HN 0.288 nan 8.250 nan 0.000 0.450 95 Y N -0.816 119.482 120.300 -0.003 0.000 2.507 95 Y HA 0.294 4.844 4.550 0.001 0.000 0.254 95 Y C 0.948 176.846 175.900 -0.004 0.000 1.171 95 Y CA -0.026 58.070 58.100 -0.006 0.000 1.238 95 Y CB 1.004 39.459 38.460 -0.009 0.000 1.148 95 Y HN 0.243 nan 8.280 nan 0.000 0.525 96 G N 1.174 110.027 108.800 0.089 0.000 2.225 96 G HA2 -0.300 3.522 3.960 -0.230 0.000 0.264 96 G HA3 -0.300 3.522 3.960 -0.230 0.000 0.264 96 G C 0.167 175.104 174.900 0.063 0.000 1.060 96 G CA 0.187 45.322 45.100 0.058 0.000 0.833 96 G HN 0.346 nan 8.290 nan 0.000 0.498 97 M N 1.074 120.719 119.600 0.075 0.000 3.252 97 M HA 0.281 4.623 4.480 -0.230 0.000 0.252 97 M C 0.408 176.733 176.300 0.043 0.000 1.162 97 M CA -0.348 54.988 55.300 0.060 0.000 1.063 97 M CB -0.145 32.500 32.600 0.075 0.000 1.238 97 M HN 0.528 nan 8.290 nan 0.000 0.564 98 N N 0.000 118.719 118.700 0.032 0.000 1.763 98 N HA 0.000 4.602 4.740 -0.230 0.000 0.220 98 N CA 0.000 53.064 53.050 0.023 0.000 0.885 98 N CB 0.000 38.500 38.487 0.021 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667