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 3ggv_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 0.693 120.501 119.800 0.014 0.000 2.650 2 Q HA 0.483 4.823 4.340 0.000 0.000 0.239 2 Q C -1.399 174.616 176.000 0.024 0.000 0.893 2 Q CA -0.337 55.475 55.803 0.016 0.000 0.755 2 Q CB 0.847 29.599 28.738 0.024 0.000 1.349 2 Q HN 0.408 nan 8.270 nan 0.000 0.461 3 I N 3.572 124.149 120.570 0.012 0.000 2.322 3 I HA 0.125 4.295 4.170 0.000 0.000 0.292 3 I C 1.028 177.153 176.117 0.014 0.000 1.060 3 I CA 0.076 61.386 61.300 0.016 0.000 1.309 3 I CB 1.264 39.264 38.000 0.001 0.000 1.415 3 I HN 0.495 nan 8.210 nan 0.000 0.492 4 T N 3.979 118.559 114.554 0.043 0.000 2.816 4 T HA 0.423 4.773 4.350 0.000 0.000 0.282 4 T C 0.542 175.216 174.700 -0.043 0.000 0.993 4 T CA -0.594 61.518 62.100 0.019 0.000 0.994 4 T CB 0.977 69.944 68.868 0.165 0.000 1.025 4 T HN 0.460 nan 8.240 nan 0.000 0.529 5 L N -0.090 121.002 121.223 -0.219 0.000 2.965 5 L HA 0.333 4.673 4.340 0.000 0.000 0.254 5 L C 0.920 177.653 176.870 -0.229 0.000 1.220 5 L CA -0.543 54.168 54.840 -0.215 0.000 1.023 5 L CB -0.259 41.650 42.059 -0.250 0.000 1.355 5 L HN 0.764 nan 8.230 nan 0.000 0.545 6 W N 0.980 122.276 121.300 -0.007 0.000 2.699 6 W HA -0.003 4.657 4.660 0.000 0.000 0.249 6 W C 0.760 177.274 176.519 -0.009 0.000 1.280 6 W CA 0.061 57.401 57.345 -0.009 0.000 1.345 6 W CB 0.164 29.621 29.460 -0.006 0.000 1.128 6 W HN 0.251 nan 8.180 nan 0.000 0.642 7 Q N -1.170 118.729 119.800 0.165 0.000 2.511 7 Q HA 0.379 4.719 4.340 0.000 0.000 0.289 7 Q C -0.592 175.431 176.000 0.040 0.000 1.021 7 Q CA -1.287 54.572 55.803 0.093 0.000 0.785 7 Q CB 1.323 30.114 28.738 0.089 0.000 1.472 7 Q HN -0.161 nan 8.270 nan 0.000 0.411 8 R N 1.416 121.930 120.500 0.023 0.000 2.504 8 R HA 0.044 4.384 4.340 0.000 0.000 0.291 8 R C -2.018 174.285 176.300 0.005 0.000 0.974 8 R CA -0.823 55.280 56.100 0.004 0.000 1.077 8 R CB -0.171 30.131 30.300 0.002 0.000 0.926 8 R HN 0.273 nan 8.270 nan 0.000 0.407 9 P HA 0.045 nan 4.420 nan 0.000 0.235 9 P C -0.734 176.564 177.300 -0.004 0.000 1.765 9 P CA 0.201 63.298 63.100 -0.005 0.000 1.034 9 P CB 0.104 31.795 31.700 -0.016 0.000 1.984 10 L N 1.851 123.075 121.223 0.002 0.000 2.328 10 L HA 0.233 4.573 4.340 0.000 0.000 0.280 10 L C 0.647 177.518 176.870 0.003 0.000 1.111 10 L CA -0.464 54.376 54.840 0.000 0.000 0.909 10 L CB 0.609 42.669 42.059 0.002 0.000 1.277 10 L HN 0.072 nan 8.230 nan 0.000 0.433 11 V N 2.645 122.559 119.914 0.000 0.000 2.997 11 V HA 0.460 4.580 4.120 0.000 0.000 0.311 11 V C 0.607 176.703 176.094 0.003 0.000 1.066 11 V CA -0.258 62.044 62.300 0.003 0.000 1.039 11 V CB 2.315 34.137 31.823 -0.001 0.000 1.081 11 V HN 0.785 nan 8.190 nan 0.000 0.467 12 T N 3.902 118.460 114.554 0.007 0.000 2.943 12 T HA 0.722 5.072 4.350 0.000 0.000 0.284 12 T C -0.616 174.089 174.700 0.009 0.000 1.015 12 T CA -0.355 61.749 62.100 0.006 0.000 1.042 12 T CB 1.197 70.069 68.868 0.007 0.000 1.055 12 T HN 0.927 nan 8.240 nan 0.000 0.500 13 I N -1.220 119.353 120.570 0.005 0.000 2.913 13 I HA 0.699 4.869 4.170 0.000 0.000 0.302 13 I C -1.163 174.955 176.117 0.002 0.000 1.246 13 I CA -1.301 60.003 61.300 0.007 0.000 1.010 13 I CB 2.431 40.433 38.000 0.002 0.000 1.259 13 I HN 0.663 nan 8.210 nan 0.000 0.434 14 K N 4.798 125.200 120.400 0.003 0.000 2.394 14 K HA 0.736 5.056 4.320 0.000 0.000 0.260 14 K C -1.694 174.901 176.600 -0.008 0.000 0.967 14 K CA -0.535 55.751 56.287 -0.002 0.000 0.855 14 K CB 1.368 33.869 32.500 0.001 0.000 1.101 14 K HN 0.699 nan 8.250 nan 0.000 0.433 15 I N 2.383 122.943 120.570 -0.017 0.000 2.447 15 I HA 0.310 4.480 4.170 0.000 0.000 0.287 15 I C 0.662 176.761 176.117 -0.030 0.000 1.023 15 I CA -0.891 60.393 61.300 -0.026 0.000 1.083 15 I CB 2.060 40.037 38.000 -0.038 0.000 1.245 15 I HN 0.822 nan 8.210 nan 0.000 0.434 16 G N 4.197 112.980 108.800 -0.028 0.000 2.366 16 G HA2 -0.051 3.909 3.960 0.000 0.000 0.299 16 G HA3 -0.051 3.909 3.960 0.000 0.000 0.299 16 G C 0.961 175.848 174.900 -0.020 0.000 1.020 16 G CA 0.569 45.653 45.100 -0.027 0.000 1.026 16 G HN 1.728 nan 8.290 nan 0.000 0.512 17 G N -1.687 107.104 108.800 -0.015 0.000 2.225 17 G HA2 -0.205 3.755 3.960 0.000 0.000 0.267 17 G HA3 -0.205 3.755 3.960 0.000 0.000 0.267 17 G C 0.116 175.009 174.900 -0.012 0.000 1.024 17 G CA 1.148 46.241 45.100 -0.012 0.000 0.784 17 G HN 1.260 nan 8.290 nan 0.000 0.507 18 Q N -1.019 118.772 119.800 -0.015 0.000 2.323 18 Q HA 0.627 4.967 4.340 0.000 0.000 0.271 18 Q C 0.132 176.124 176.000 -0.013 0.000 1.048 18 Q CA -0.883 54.911 55.803 -0.015 0.000 0.792 18 Q CB 2.011 30.737 28.738 -0.021 0.000 1.280 18 Q HN 0.298 nan 8.270 nan 0.000 0.441 19 L N 2.585 123.802 121.223 -0.010 0.000 2.349 19 L HA 0.491 4.831 4.340 0.000 0.000 0.275 19 L C -0.101 176.763 176.870 -0.010 0.000 1.115 19 L CA -0.047 54.789 54.840 -0.007 0.000 0.820 19 L CB 0.444 42.500 42.059 -0.004 0.000 1.135 19 L HN 0.454 nan 8.230 nan 0.000 0.445 20 K N 2.142 122.537 120.400 -0.009 0.000 2.512 20 K HA 0.380 4.700 4.320 0.000 0.000 0.263 20 K C -1.228 175.368 176.600 -0.008 0.000 0.966 20 K CA -0.915 55.366 56.287 -0.011 0.000 0.851 20 K CB 2.751 35.241 32.500 -0.016 0.000 1.395 20 K HN 0.447 nan 8.250 nan 0.000 0.440 21 E N 0.956 121.152 120.200 -0.008 0.000 2.227 21 E HA 0.476 4.826 4.350 0.000 0.000 0.282 21 E C -1.474 175.121 176.600 -0.008 0.000 1.015 21 E CA -0.506 55.890 56.400 -0.006 0.000 0.823 21 E CB 1.211 30.908 29.700 -0.005 0.000 1.081 21 E HN 0.605 nan 8.360 nan 0.000 0.396 22 A N 4.451 127.267 122.820 -0.007 0.000 2.414 22 A HA 0.478 4.798 4.320 0.000 0.000 0.306 22 A C -1.493 176.086 177.584 -0.009 0.000 1.054 22 A CA -0.759 51.273 52.037 -0.009 0.000 0.724 22 A CB 1.182 20.177 19.000 -0.009 0.000 1.267 22 A HN 0.644 nan 8.150 nan 0.000 0.418 23 L N 1.896 123.112 121.223 -0.012 0.000 2.292 23 L HA 0.529 4.869 4.340 0.000 0.000 0.284 23 L C -1.037 175.823 176.870 -0.016 0.000 1.065 23 L CA -0.502 54.330 54.840 -0.013 0.000 0.806 23 L CB 0.922 42.972 42.059 -0.015 0.000 1.175 23 L HN 0.585 nan 8.230 nan 0.000 0.431 24 L N 4.913 126.125 121.223 -0.017 0.000 2.302 24 L HA 0.299 4.639 4.340 0.000 0.000 0.285 24 L C -0.615 176.242 176.870 -0.022 0.000 1.090 24 L CA 0.176 55.004 54.840 -0.020 0.000 0.866 24 L CB 0.256 42.302 42.059 -0.022 0.000 1.244 24 L HN 0.541 nan 8.230 nan 0.000 0.435 25 D N 0.627 121.014 120.400 -0.022 0.000 2.462 25 D HA 0.145 4.785 4.640 0.000 0.000 0.249 25 D C 1.267 177.554 176.300 -0.022 0.000 1.117 25 D CA -0.141 53.844 54.000 -0.024 0.000 0.900 25 D CB 0.963 41.748 40.800 -0.024 0.000 1.039 25 D HN 0.535 nan 8.370 nan 0.000 0.516 26 T N -0.293 114.248 114.554 -0.021 0.000 3.051 26 T HA 0.001 4.351 4.350 0.000 0.000 0.269 26 T C 1.645 176.335 174.700 -0.017 0.000 1.127 26 T CA 0.487 62.578 62.100 -0.016 0.000 1.107 26 T CB 0.004 68.865 68.868 -0.011 0.000 0.898 26 T HN 0.312 nan 8.240 nan 0.000 0.517 27 G N 0.402 109.188 108.800 -0.023 0.000 3.314 27 G HA2 0.544 4.504 3.960 0.000 0.000 0.238 27 G HA3 0.544 4.504 3.960 0.000 0.000 0.238 27 G C 0.212 175.094 174.900 -0.029 0.000 1.184 27 G CA -0.078 45.006 45.100 -0.027 0.000 0.806 27 G HN 0.797 nan 8.290 nan 0.000 0.536 28 A N 0.236 123.041 122.820 -0.025 0.000 2.332 28 A HA 0.544 4.864 4.320 0.000 0.000 0.300 28 A C 0.527 178.101 177.584 -0.017 0.000 1.153 28 A CA -0.503 51.518 52.037 -0.026 0.000 0.764 28 A CB 1.082 20.066 19.000 -0.026 0.000 1.174 28 A HN 0.028 nan 8.150 nan 0.000 0.467 29 D N 0.931 121.321 120.400 -0.016 0.000 2.133 29 D HA -0.091 4.549 4.640 0.000 0.000 0.195 29 D C -0.064 176.235 176.300 -0.002 0.000 0.997 29 D CA 1.845 55.842 54.000 -0.006 0.000 0.840 29 D CB 0.182 40.980 40.800 -0.003 0.000 0.947 29 D HN 0.587 nan 8.370 nan 0.000 0.452 30 D N -0.898 119.499 120.400 -0.004 0.000 2.252 30 D HA 0.263 4.903 4.640 0.000 0.000 0.245 30 D C -0.517 175.783 176.300 0.001 0.000 1.009 30 D CA -0.276 53.727 54.000 0.004 0.000 0.870 30 D CB 1.568 42.372 40.800 0.006 0.000 1.251 30 D HN -0.274 nan 8.370 nan 0.000 0.460 31 T N 0.825 115.384 114.554 0.010 0.000 2.727 31 T HA 0.329 4.679 4.350 0.000 0.000 0.298 31 T C -0.285 174.422 174.700 0.011 0.000 0.942 31 T CA -0.375 61.729 62.100 0.007 0.000 0.997 31 T CB 0.483 69.358 68.868 0.011 0.000 0.917 31 T HN 0.114 nan 8.240 nan 0.000 0.487 32 V N 7.233 127.148 119.914 0.001 0.000 2.409 32 V HA 0.620 4.740 4.120 0.000 0.000 0.291 32 V C -0.750 175.340 176.094 -0.007 0.000 1.020 32 V CA -0.773 61.528 62.300 0.000 0.000 0.848 32 V CB 0.586 32.405 31.823 -0.007 0.000 0.990 32 V HN 0.751 nan 8.190 nan 0.000 0.430 33 L N 5.101 126.320 121.223 -0.006 0.000 2.352 33 L HA 0.634 4.974 4.340 0.000 0.000 0.269 33 L C 0.472 177.328 176.870 -0.024 0.000 1.034 33 L CA -0.828 54.001 54.840 -0.018 0.000 0.806 33 L CB 1.628 43.671 42.059 -0.027 0.000 1.244 33 L HN 0.615 nan 8.230 nan 0.000 0.447 34 E N 0.275 120.458 120.200 -0.029 0.000 2.392 34 E HA 0.051 4.401 4.350 0.000 0.000 0.256 34 E C -0.493 176.082 176.600 -0.041 0.000 1.145 34 E CA -0.556 55.825 56.400 -0.031 0.000 0.929 34 E CB 0.506 30.190 29.700 -0.028 0.000 0.998 34 E HN 0.411 nan 8.360 nan 0.000 0.442 35 E N 2.117 122.291 120.200 -0.043 0.000 2.820 35 E HA -0.056 4.294 4.350 0.000 0.000 0.251 35 E C -0.794 175.774 176.600 -0.053 0.000 0.944 35 E CA 0.860 57.229 56.400 -0.052 0.000 0.955 35 E CB -0.095 29.578 29.700 -0.046 0.000 0.904 35 E HN 0.441 nan 8.360 nan 0.000 0.513 36 M N 1.734 121.292 119.600 -0.070 0.000 2.694 36 M HA 0.362 4.842 4.480 0.000 0.000 0.276 36 M C -1.276 174.958 176.300 -0.111 0.000 1.167 36 M CA -0.765 54.489 55.300 -0.078 0.000 0.849 36 M CB 1.676 34.228 32.600 -0.080 0.000 1.705 36 M HN 0.269 nan 8.290 nan 0.000 0.504 37 S N 1.819 117.460 115.700 -0.098 0.000 2.452 37 S HA 0.805 5.275 4.470 0.000 0.000 0.284 37 S C -0.866 173.634 174.600 -0.165 0.000 1.171 37 S CA -0.567 57.569 58.200 -0.108 0.000 1.064 37 S CB 0.376 63.546 63.200 -0.050 0.000 0.967 37 S HN 0.601 nan 8.310 nan 0.000 0.484 38 L N 3.392 124.447 121.223 -0.281 0.000 2.301 38 L HA 0.721 5.061 4.340 0.000 0.000 0.264 38 L C -1.878 174.879 176.870 -0.189 0.000 1.016 38 L CA -1.866 52.778 54.840 -0.328 0.000 0.821 38 L CB 0.961 42.639 42.059 -0.634 0.000 1.346 38 L HN 0.526 nan 8.230 nan 0.000 0.429 39 P HA 0.456 nan 4.420 nan 0.000 0.279 39 P C 0.076 177.453 177.300 0.129 0.000 1.282 39 P CA 0.068 63.181 63.100 0.023 0.000 0.788 39 P CB 0.491 32.202 31.700 0.018 0.000 1.139 40 G N 0.131 109.018 108.800 0.145 0.000 2.697 40 G HA2 -0.171 3.789 3.960 0.000 0.000 0.240 40 G HA3 -0.171 3.789 3.960 0.000 0.000 0.240 40 G C -0.394 174.676 174.900 0.284 0.000 1.346 40 G CA -0.135 45.074 45.100 0.182 0.000 0.887 40 G HN 0.919 nan 8.290 nan 0.000 0.569 41 R N -0.611 120.023 120.500 0.224 0.000 2.810 41 R HA 0.798 5.138 4.340 0.000 0.000 0.245 41 R C -0.196 176.183 176.300 0.133 0.000 1.168 41 R CA -0.488 55.705 56.100 0.155 0.000 1.096 41 R CB 1.460 31.744 30.300 -0.027 0.000 1.259 41 R HN 1.093 nan 8.270 nan 0.000 0.518 42 W N -0.329 120.844 121.300 -0.212 0.000 3.138 42 W HA 0.511 5.171 4.660 0.000 0.000 0.331 42 W C -1.273 175.107 176.519 -0.231 0.000 1.166 42 W CA -1.087 56.008 57.345 -0.417 0.000 1.212 42 W CB 0.643 29.537 29.460 -0.943 0.000 1.399 42 W HN 0.394 nan 8.180 nan 0.000 0.514 43 K N 2.711 123.098 120.400 -0.022 0.000 2.090 43 K HA 0.449 4.769 4.320 0.000 0.000 0.250 43 K C -2.104 174.596 176.600 0.165 0.000 1.004 43 K CA -1.366 54.899 56.287 -0.037 0.000 0.919 43 K CB 0.883 33.378 32.500 -0.007 0.000 1.045 43 K HN 0.127 nan 8.250 nan 0.000 0.471 44 P HA 0.297 nan 4.420 nan 0.000 0.282 44 P C -1.383 175.986 177.300 0.115 0.000 1.259 44 P CA -0.514 62.703 63.100 0.195 0.000 0.826 44 P CB 1.177 32.957 31.700 0.132 0.000 1.064 45 K N 1.098 121.564 120.400 0.111 0.000 2.589 45 K HA 0.377 4.697 4.320 0.000 0.000 0.265 45 K C -1.092 175.563 176.600 0.091 0.000 0.935 45 K CA -0.634 55.703 56.287 0.085 0.000 0.850 45 K CB 1.542 34.085 32.500 0.073 0.000 1.372 45 K HN 0.387 nan 8.250 nan 0.000 0.420 46 M N 5.165 124.831 119.600 0.110 0.000 2.209 46 M HA 0.404 4.884 4.480 0.000 0.000 0.355 46 M C 0.196 176.596 176.300 0.167 0.000 1.171 46 M CA -0.628 54.770 55.300 0.164 0.000 1.069 46 M CB 0.387 33.119 32.600 0.219 0.000 1.622 46 M HN 0.504 nan 8.290 nan 0.000 0.459 47 I N -0.802 119.835 120.570 0.112 0.000 2.607 47 I HA 0.798 4.968 4.170 0.000 0.000 0.305 47 I C 0.761 176.759 176.117 -0.198 0.000 0.995 47 I CA -0.860 60.445 61.300 0.008 0.000 1.148 47 I CB 1.474 39.461 38.000 -0.021 0.000 1.323 47 I HN 0.657 nan 8.210 nan 0.000 0.461 48 G N 2.965 111.552 108.800 -0.354 0.000 2.679 48 G HA2 0.497 4.457 3.960 0.000 0.000 0.158 48 G HA3 0.497 4.457 3.960 0.000 0.000 0.158 48 G C 0.334 174.872 174.900 -0.604 0.000 1.702 48 G CA 0.082 44.699 45.100 -0.806 0.000 1.041 48 G HN 1.588 nan 8.290 nan 0.000 0.507 49 G N -2.411 106.147 108.800 -0.405 0.000 2.515 49 G HA2 0.099 4.059 3.960 0.000 0.000 0.686 49 G HA3 0.099 4.059 3.960 0.000 0.000 0.686 49 G C 0.455 175.237 174.900 -0.197 0.000 1.274 49 G CA 0.116 45.068 45.100 -0.247 0.000 0.874 49 G HN 1.024 nan 8.290 nan 0.000 0.631 50 I N 1.064 121.566 120.570 -0.113 0.000 2.226 50 I HA 0.114 4.284 4.170 0.000 0.000 0.245 50 I C 2.544 178.633 176.117 -0.047 0.000 1.100 50 I CA 3.233 64.492 61.300 -0.069 0.000 1.374 50 I CB -0.268 37.703 38.000 -0.048 0.000 1.057 50 I HN 0.890 nan 8.210 nan 0.000 0.413 51 G N -1.097 107.677 108.800 -0.044 0.000 2.603 51 G HA2 0.460 4.420 3.960 0.000 0.000 0.214 51 G HA3 0.460 4.420 3.960 0.000 0.000 0.214 51 G C 0.744 175.653 174.900 0.014 0.000 1.140 51 G CA 0.572 45.665 45.100 -0.012 0.000 0.800 51 G HN 0.774 nan 8.290 nan 0.000 0.533 52 G N -1.181 107.607 108.800 -0.019 0.000 2.373 52 G HA2 0.322 4.282 3.960 0.000 0.000 0.250 52 G HA3 0.322 4.282 3.960 0.000 0.000 0.250 52 G C -1.645 173.223 174.900 -0.053 0.000 1.304 52 G CA -1.002 44.154 45.100 0.092 0.000 0.948 52 G HN 0.108 nan 8.290 nan 0.000 0.474 53 F N 1.021 120.972 119.950 0.002 0.000 2.508 53 F HA 0.818 5.345 4.527 0.000 0.000 0.325 53 F C 0.788 176.590 175.800 0.003 0.000 1.090 53 F CA -0.763 57.239 58.000 0.003 0.000 0.945 53 F CB 1.994 40.997 39.000 0.005 0.000 1.156 53 F HN 0.627 nan 8.300 nan 0.000 0.463 54 I N -0.807 119.851 120.570 0.147 0.000 3.002 54 I HA 0.707 4.877 4.170 0.000 0.000 0.310 54 I C -1.492 174.677 176.117 0.087 0.000 1.087 54 I CA -1.484 59.870 61.300 0.089 0.000 1.017 54 I CB 2.334 40.355 38.000 0.035 0.000 1.226 54 I HN 0.350 nan 8.210 nan 0.000 0.443 55 K N 3.809 124.246 120.400 0.062 0.000 2.276 55 K HA 0.567 4.887 4.320 0.000 0.000 0.285 55 K C -0.388 176.227 176.600 0.025 0.000 1.062 55 K CA -0.487 55.834 56.287 0.057 0.000 0.918 55 K CB 1.356 33.890 32.500 0.056 0.000 1.055 55 K HN 0.566 nan 8.250 nan 0.000 0.477 56 V N -0.284 119.644 119.914 0.025 0.000 3.113 56 V HA 0.622 4.742 4.120 0.000 0.000 0.316 56 V C -0.588 175.485 176.094 -0.034 0.000 1.125 56 V CA -1.487 60.800 62.300 -0.022 0.000 1.026 56 V CB 1.807 33.625 31.823 -0.009 0.000 1.080 56 V HN 0.681 nan 8.190 nan 0.000 0.444 57 R N 1.132 121.540 120.500 -0.154 0.000 2.338 57 R HA 0.570 4.910 4.340 0.000 0.000 0.317 57 R C -0.663 175.557 176.300 -0.134 0.000 0.968 57 R CA -0.471 55.480 56.100 -0.248 0.000 0.849 57 R CB 1.632 31.302 30.300 -1.050 0.000 1.128 57 R HN 0.839 nan 8.270 nan 0.000 0.448 58 Q N 3.283 123.070 119.800 -0.021 0.000 2.314 58 Q HA 0.254 4.594 4.340 0.000 0.000 0.259 58 Q C -1.413 174.560 176.000 -0.046 0.000 0.951 58 Q CA -0.565 55.246 55.803 0.013 0.000 0.909 58 Q CB 0.892 29.664 28.738 0.058 0.000 1.236 58 Q HN 0.596 nan 8.270 nan 0.000 0.444 59 Y N 1.939 122.304 120.300 0.109 0.000 2.377 59 Y HA 0.318 4.868 4.550 0.000 0.000 0.339 59 Y C -0.141 175.802 175.900 0.071 0.000 1.011 59 Y CA -0.751 57.415 58.100 0.109 0.000 1.093 59 Y CB 1.644 40.149 38.460 0.076 0.000 1.201 59 Y HN 0.590 nan 8.280 nan 0.000 0.455 60 D N 1.623 122.159 120.400 0.225 0.000 2.326 60 D HA 0.161 4.801 4.640 0.000 0.000 0.251 60 D C -0.474 175.895 176.300 0.115 0.000 1.023 60 D CA -0.295 53.786 54.000 0.136 0.000 0.966 60 D CB 0.853 41.709 40.800 0.093 0.000 1.156 60 D HN 0.448 nan 8.370 nan 0.000 0.494 61 Q N 0.076 119.923 119.800 0.077 0.000 2.431 61 Q HA -0.181 4.159 4.340 0.000 0.000 0.344 61 Q C -0.509 175.521 176.000 0.051 0.000 1.384 61 Q CA 0.696 56.533 55.803 0.056 0.000 0.984 61 Q CB -1.231 27.537 28.738 0.049 0.000 1.204 61 Q HN 0.373 nan 8.270 nan 0.000 0.392 62 I N 1.087 121.685 120.570 0.048 0.000 2.392 62 I HA 0.289 4.459 4.170 0.000 0.000 0.295 62 I C 0.579 176.705 176.117 0.015 0.000 0.985 62 I CA -1.164 60.150 61.300 0.022 0.000 1.221 62 I CB 1.347 39.350 38.000 0.006 0.000 1.366 62 I HN 0.251 nan 8.210 nan 0.000 0.467 63 L N 7.918 129.145 121.223 0.006 0.000 2.292 63 L HA 0.524 4.864 4.340 0.000 0.000 0.284 63 L C -0.670 176.200 176.870 0.000 0.000 1.065 63 L CA 0.344 55.188 54.840 0.006 0.000 0.806 63 L CB 0.539 42.602 42.059 0.006 0.000 1.175 63 L HN 0.378 nan 8.230 nan 0.000 0.431 64 I N 4.543 125.117 120.570 0.006 0.000 2.466 64 I HA 0.296 4.466 4.170 0.000 0.000 0.289 64 I C -0.508 175.619 176.117 0.017 0.000 1.026 64 I CA -0.582 60.721 61.300 0.005 0.000 1.078 64 I CB 2.061 40.063 38.000 0.003 0.000 1.249 64 I HN 0.654 nan 8.210 nan 0.000 0.429 65 E N 7.716 127.926 120.200 0.017 0.000 2.001 65 E HA 0.339 4.689 4.350 0.000 0.000 0.279 65 E C -0.889 175.735 176.600 0.039 0.000 1.045 65 E CA -0.532 55.887 56.400 0.031 0.000 0.833 65 E CB 0.589 30.302 29.700 0.022 0.000 1.077 65 E HN 0.441 nan 8.360 nan 0.000 0.397 66 I N 4.655 125.258 120.570 0.054 0.000 2.322 66 I HA 0.069 4.239 4.170 0.000 0.000 0.292 66 I C 0.421 176.582 176.117 0.075 0.000 1.060 66 I CA -0.602 60.724 61.300 0.042 0.000 1.309 66 I CB 0.771 38.782 38.000 0.018 0.000 1.415 66 I HN 0.698 nan 8.210 nan 0.000 0.492 67 C N 6.241 125.578 119.300 0.062 0.000 3.899 67 C HA -0.185 4.275 4.460 0.000 0.000 0.297 67 C C 1.598 176.700 174.990 0.185 0.000 1.371 67 C CA 0.751 59.818 59.018 0.082 0.000 2.088 67 C CB -2.305 25.460 27.740 0.040 0.000 1.346 67 C HN 1.322 nan 8.230 nan 0.000 0.658 68 G N 0.177 109.064 108.800 0.145 0.000 2.217 68 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 68 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 68 G C -0.321 174.589 174.900 0.018 0.000 0.990 68 G CA 0.677 45.836 45.100 0.098 0.000 0.627 68 G HN 1.082 nan 8.290 nan 0.000 0.522 69 H N 0.652 119.722 119.070 0.000 0.000 2.505 69 H HA 0.591 5.147 4.556 0.000 0.000 0.338 69 H C 0.167 175.495 175.328 -0.000 0.000 1.057 69 H CA -0.569 55.479 56.048 0.000 0.000 1.202 69 H CB 1.177 30.940 29.762 0.001 0.000 1.466 69 H HN 0.174 nan 8.280 nan 0.000 0.499 70 K N 1.898 122.346 120.400 0.078 0.000 2.368 70 K HA 0.617 4.937 4.320 0.000 0.000 0.282 70 K C -0.556 176.077 176.600 0.056 0.000 1.035 70 K CA -0.348 55.968 56.287 0.048 0.000 0.973 70 K CB 0.852 33.364 32.500 0.020 0.000 0.957 70 K HN 0.667 nan 8.250 nan 0.000 0.474 71 A N 4.009 126.854 122.820 0.041 0.000 2.427 71 A HA 0.591 4.911 4.320 0.000 0.000 0.298 71 A C -1.007 176.592 177.584 0.025 0.000 1.036 71 A CA -0.762 51.295 52.037 0.034 0.000 0.701 71 A CB 0.734 19.753 19.000 0.032 0.000 1.250 71 A HN 0.661 nan 8.150 nan 0.000 0.412 72 I N 1.666 122.250 120.570 0.024 0.000 2.474 72 I HA 0.783 4.953 4.170 0.000 0.000 0.294 72 I C 0.740 176.872 176.117 0.026 0.000 1.005 72 I CA 0.148 61.462 61.300 0.023 0.000 1.113 72 I CB 2.422 40.435 38.000 0.022 0.000 1.289 72 I HN 1.002 nan 8.210 nan 0.000 0.436 73 G N 2.815 111.633 108.800 0.030 0.000 2.356 73 G HA2 0.243 4.203 3.960 0.000 0.000 0.281 73 G HA3 0.243 4.203 3.960 0.000 0.000 0.281 73 G C -1.420 173.508 174.900 0.048 0.000 1.246 73 G CA -0.521 44.600 45.100 0.035 0.000 0.889 73 G HN 0.334 nan 8.290 nan 0.000 0.486 74 T N 0.722 115.306 114.554 0.050 0.000 2.753 74 T HA 0.569 4.919 4.350 0.000 0.000 0.297 74 T C -0.556 174.186 174.700 0.071 0.000 0.981 74 T CA -0.106 62.035 62.100 0.069 0.000 0.956 74 T CB 1.207 70.111 68.868 0.061 0.000 0.936 74 T HN 0.498 nan 8.240 nan 0.000 0.463 75 V N 5.853 125.826 119.914 0.099 0.000 2.417 75 V HA 0.469 4.589 4.120 0.000 0.000 0.291 75 V C -0.169 176.011 176.094 0.144 0.000 1.024 75 V CA -0.820 61.533 62.300 0.089 0.000 0.861 75 V CB 1.526 33.383 31.823 0.056 0.000 0.985 75 V HN 0.730 nan 8.190 nan 0.000 0.436 76 L N 5.631 126.913 121.223 0.099 0.000 2.334 76 L HA 0.682 5.022 4.340 0.000 0.000 0.277 76 L C -0.495 176.427 176.870 0.086 0.000 1.075 76 L CA -0.607 54.292 54.840 0.097 0.000 0.804 76 L CB 1.708 43.796 42.059 0.048 0.000 1.174 76 L HN 0.310 nan 8.230 nan 0.000 0.438 77 V N 1.242 121.208 119.914 0.087 0.000 2.680 77 V HA 0.981 5.101 4.120 0.000 0.000 0.309 77 V C 0.287 176.351 176.094 -0.049 0.000 1.052 77 V CA -0.215 62.104 62.300 0.031 0.000 0.908 77 V CB 1.507 33.382 31.823 0.087 0.000 1.001 77 V HN 1.007 nan 8.190 nan 0.000 0.431 78 G N 4.184 112.955 108.800 -0.050 0.000 2.327 78 G HA2 0.314 4.274 3.960 0.000 0.000 0.291 78 G HA3 0.314 4.274 3.960 0.000 0.000 0.291 78 G C -3.122 171.754 174.900 -0.039 0.000 1.290 78 G CA -0.458 44.606 45.100 -0.059 0.000 0.857 78 G HN 0.450 nan 8.290 nan 0.000 0.520 79 P HA 0.195 nan 4.420 nan 0.000 0.232 79 P C 0.181 177.470 177.300 -0.020 0.000 1.738 79 P CA 0.504 63.590 63.100 -0.023 0.000 0.948 79 P CB -0.209 31.482 31.700 -0.016 0.000 1.943 80 T N 1.246 115.787 114.554 -0.022 0.000 2.909 80 T HA 0.349 4.699 4.350 0.000 0.000 0.286 80 T C -1.346 173.342 174.700 -0.019 0.000 1.002 80 T CA -2.004 60.084 62.100 -0.021 0.000 1.074 80 T CB 0.818 69.673 68.868 -0.022 0.000 0.984 80 T HN -0.048 nan 8.240 nan 0.000 0.495 81 P HA 0.026 nan 4.420 nan 0.000 0.215 81 P C 0.455 177.746 177.300 -0.015 0.000 1.157 81 P CA 0.670 63.761 63.100 -0.015 0.000 0.863 81 P CB -0.126 31.565 31.700 -0.014 0.000 0.787 82 V N -3.508 116.397 119.914 -0.016 0.000 3.166 82 V HA 0.547 4.667 4.120 0.000 0.000 0.317 82 V C -0.449 175.635 176.094 -0.017 0.000 1.136 82 V CA -1.215 61.076 62.300 -0.015 0.000 1.035 82 V CB 1.521 33.336 31.823 -0.014 0.000 1.110 82 V HN -0.208 nan 8.190 nan 0.000 0.450 83 N N 1.450 120.140 118.700 -0.016 0.000 2.488 83 N HA 0.545 5.285 4.740 0.000 0.000 0.274 83 N C -0.880 174.621 175.510 -0.015 0.000 1.111 83 N CA 0.101 53.142 53.050 -0.016 0.000 0.974 83 N CB 1.087 39.565 38.487 -0.016 0.000 1.089 83 N HN 0.686 nan 8.380 nan 0.000 0.465 84 I N 3.008 123.569 120.570 -0.015 0.000 2.406 84 I HA 0.312 4.482 4.170 0.000 0.000 0.290 84 I C -0.178 175.931 176.117 -0.012 0.000 0.999 84 I CA -0.598 60.693 61.300 -0.015 0.000 1.124 84 I CB 1.744 39.733 38.000 -0.019 0.000 1.289 84 I HN 0.201 nan 8.210 nan 0.000 0.441 85 I N 5.869 126.432 120.570 -0.012 0.000 2.307 85 I HA 0.326 4.496 4.170 0.000 0.000 0.287 85 I C 0.867 176.977 176.117 -0.011 0.000 1.054 85 I CA 0.009 61.303 61.300 -0.010 0.000 1.218 85 I CB 0.513 38.507 38.000 -0.011 0.000 1.398 85 I HN 0.615 nan 8.210 nan 0.000 0.475 86 G N 5.678 114.473 108.800 -0.007 0.000 2.588 86 G HA2 0.299 4.259 3.960 0.000 0.000 0.281 86 G HA3 0.299 4.259 3.960 0.000 0.000 0.281 86 G C 1.001 175.898 174.900 -0.006 0.000 1.236 86 G CA -0.448 44.647 45.100 -0.008 0.000 0.969 86 G HN 0.583 nan 8.290 nan 0.000 0.504 87 R N 0.261 120.757 120.500 -0.005 0.000 2.070 87 R HA -0.159 4.181 4.340 0.000 0.000 0.233 87 R C 2.548 178.848 176.300 -0.000 0.000 1.137 87 R CA 1.558 57.655 56.100 -0.004 0.000 0.945 87 R CB -0.583 29.715 30.300 -0.003 0.000 0.845 87 R HN 0.743 nan 8.270 nan 0.000 0.430 88 N N 1.803 120.506 118.700 0.004 0.000 2.139 88 N HA -0.260 4.480 4.740 0.000 0.000 0.199 88 N C 1.697 177.213 175.510 0.009 0.000 1.003 88 N CA 1.883 54.939 53.050 0.009 0.000 0.892 88 N CB -0.656 37.840 38.487 0.015 0.000 1.039 88 N HN 0.315 nan 8.380 nan 0.000 0.461 89 L N 0.078 121.306 121.223 0.007 0.000 2.084 89 L HA 0.076 4.416 4.340 0.000 0.000 0.202 89 L C 2.733 179.603 176.870 0.000 0.000 1.074 89 L CA 0.450 55.294 54.840 0.007 0.000 0.757 89 L CB -0.394 41.668 42.059 0.006 0.000 0.918 89 L HN 0.072 nan 8.230 nan 0.000 0.444 90 L N -0.086 121.133 121.223 -0.007 0.000 2.129 90 L HA -0.245 4.095 4.340 0.000 0.000 0.212 90 L C 2.784 179.644 176.870 -0.018 0.000 1.087 90 L CA 1.955 56.784 54.840 -0.018 0.000 0.757 90 L CB -1.068 40.979 42.059 -0.019 0.000 0.896 90 L HN 0.512 nan 8.230 nan 0.000 0.434 91 T N -3.733 110.816 114.554 -0.008 0.000 2.708 91 T HA -0.205 4.145 4.350 0.000 0.000 0.266 91 T C 1.819 176.519 174.700 0.000 0.000 1.037 91 T CA 0.700 62.797 62.100 -0.005 0.000 1.146 91 T CB -0.316 68.552 68.868 0.000 0.000 0.865 91 T HN 0.227 nan 8.240 nan 0.000 0.435 92 Q N 1.583 121.387 119.800 0.007 0.000 2.248 92 Q HA -0.035 4.305 4.340 0.000 0.000 0.208 92 Q C 2.308 178.323 176.000 0.026 0.000 0.984 92 Q CA 1.260 57.074 55.803 0.017 0.000 0.875 92 Q CB -0.622 28.128 28.738 0.021 0.000 0.910 92 Q HN 0.898 nan 8.270 nan 0.000 0.433 93 I N -3.889 116.686 120.570 0.008 0.000 3.855 93 I HA 0.374 4.544 4.170 0.000 0.000 0.327 93 I C 0.637 176.731 176.117 -0.037 0.000 1.359 93 I CA 0.277 61.576 61.300 -0.001 0.000 1.142 93 I CB -0.392 37.567 38.000 -0.069 0.000 1.041 93 I HN 0.077 nan 8.210 nan 0.000 0.403 94 G N 2.043 110.834 108.800 -0.014 0.000 2.366 94 G HA2 -0.323 3.637 3.960 0.000 0.000 0.299 94 G HA3 -0.323 3.637 3.960 0.000 0.000 0.299 94 G C 0.168 175.042 174.900 -0.042 0.000 1.020 94 G CA 0.314 45.403 45.100 -0.018 0.000 1.026 94 G HN 0.659 nan 8.290 nan 0.000 0.512 95 C N 0.402 119.671 119.300 -0.050 0.000 2.536 95 C HA 0.869 5.329 4.460 0.000 0.000 0.396 95 C C 0.850 175.820 174.990 -0.033 0.000 1.279 95 C CA 0.713 59.698 59.018 -0.054 0.000 2.148 95 C CB 1.160 28.865 27.740 -0.058 0.000 2.584 95 C HN 0.827 nan 8.230 nan 0.000 0.579 96 T N 5.569 120.105 114.554 -0.029 0.000 3.041 96 T HA 0.453 4.803 4.350 0.000 0.000 0.321 96 T C -1.421 173.272 174.700 -0.012 0.000 1.184 96 T CA -0.487 61.600 62.100 -0.021 0.000 1.050 96 T CB 0.794 69.645 68.868 -0.027 0.000 1.159 96 T HN 0.572 nan 8.240 nan 0.000 0.469 97 L N 4.436 125.660 121.223 0.001 0.000 2.305 97 L HA 0.620 4.960 4.340 0.000 0.000 0.281 97 L C -0.374 176.505 176.870 0.016 0.000 1.085 97 L CA -0.019 54.844 54.840 0.039 0.000 0.813 97 L CB 0.664 42.771 42.059 0.080 0.000 1.157 97 L HN 0.720 nan 8.230 nan 0.000 0.436 98 N N 4.372 123.106 118.700 0.057 0.000 2.454 98 N HA 0.665 5.405 4.740 0.000 0.000 0.291 98 N C -1.187 174.383 175.510 0.100 0.000 1.079 98 N CA -0.388 52.645 53.050 -0.028 0.000 0.893 98 N CB 1.545 40.013 38.487 -0.032 0.000 1.512 98 N HN 0.370 nan 8.380 nan 0.000 0.497 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574