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 2cem_1_A 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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.852 120.658 119.800 0.010 0.000 2.333 2 Q HA 0.628 4.970 4.340 0.004 0.000 0.265 2 Q C -0.989 175.013 176.000 0.005 0.000 0.989 2 Q CA -0.644 55.162 55.803 0.004 0.000 0.842 2 Q CB 0.948 29.694 28.738 0.012 0.000 1.262 2 Q HN 0.376 nan 8.270 nan 0.000 0.451 3 I N 4.140 124.704 120.570 -0.010 0.000 2.339 3 I HA 0.247 4.419 4.170 0.004 0.000 0.290 3 I C 0.591 176.684 176.117 -0.040 0.000 0.994 3 I CA -0.687 60.606 61.300 -0.013 0.000 1.191 3 I CB 1.646 39.634 38.000 -0.020 0.000 1.343 3 I HN 0.685 nan 8.210 nan 0.000 0.458 4 T N 3.798 118.332 114.554 -0.033 0.000 2.788 4 T HA 0.430 4.783 4.350 0.004 0.000 0.287 4 T C 0.466 175.053 174.700 -0.189 0.000 1.007 4 T CA -0.574 61.443 62.100 -0.137 0.000 1.005 4 T CB 1.276 70.106 68.868 -0.064 0.000 1.012 4 T HN 0.482 nan 8.240 nan 0.000 0.530 5 L N -0.070 120.915 121.223 -0.397 0.000 2.965 5 L HA 0.326 4.668 4.340 0.004 0.000 0.254 5 L C 1.095 177.814 176.870 -0.252 0.000 1.220 5 L CA -0.571 54.097 54.840 -0.286 0.000 1.023 5 L CB -0.275 41.617 42.059 -0.279 0.000 1.355 5 L HN 0.779 nan 8.230 nan 0.000 0.545 6 W N 0.485 121.780 121.300 -0.008 0.000 2.402 6 W HA -0.075 4.587 4.660 0.004 0.000 0.286 6 W C 1.101 177.614 176.519 -0.010 0.000 1.221 6 W CA 0.005 57.344 57.345 -0.009 0.000 1.257 6 W CB 0.109 29.565 29.460 -0.006 0.000 1.120 6 W HN 0.198 nan 8.180 nan 0.000 0.551 7 Q N -1.008 118.899 119.800 0.180 0.000 2.445 7 Q HA 0.382 4.725 4.340 0.004 0.000 0.281 7 Q C -0.348 175.678 176.000 0.042 0.000 1.101 7 Q CA -0.963 54.901 55.803 0.101 0.000 0.833 7 Q CB 0.996 29.790 28.738 0.094 0.000 1.416 7 Q HN -0.130 nan 8.270 nan 0.000 0.451 8 R N 1.916 122.431 120.500 0.026 0.000 2.570 8 R HA 0.139 4.482 4.340 0.004 0.000 0.277 8 R C -1.896 174.406 176.300 0.003 0.000 1.039 8 R CA -0.962 55.141 56.100 0.005 0.000 1.065 8 R CB -0.014 30.288 30.300 0.003 0.000 0.964 8 R HN 0.365 nan 8.270 nan 0.000 0.428 9 P HA 0.070 nan 4.420 nan 0.000 0.247 9 P C -0.832 176.464 177.300 -0.008 0.000 1.756 9 P CA 0.182 63.275 63.100 -0.011 0.000 1.117 9 P CB 0.200 31.884 31.700 -0.026 0.000 1.869 10 L N 3.550 124.773 121.223 0.000 0.000 2.312 10 L HA 0.555 4.898 4.340 0.004 0.000 0.281 10 L C 0.855 177.727 176.870 0.002 0.000 1.070 10 L CA -0.859 53.981 54.840 0.000 0.000 0.805 10 L CB 1.672 43.733 42.059 0.003 0.000 1.174 10 L HN 0.144 nan 8.230 nan 0.000 0.434 11 V N -0.840 119.075 119.914 0.000 0.000 3.130 11 V HA 0.602 4.725 4.120 0.004 0.000 0.310 11 V C -0.214 175.883 176.094 0.005 0.000 1.158 11 V CA -0.647 61.655 62.300 0.004 0.000 1.029 11 V CB 1.948 33.772 31.823 0.001 0.000 1.057 11 V HN 0.634 nan 8.190 nan 0.000 0.436 12 T N 3.928 118.487 114.554 0.009 0.000 2.845 12 T HA 0.706 5.058 4.350 0.004 0.000 0.288 12 T C -0.030 174.676 174.700 0.010 0.000 0.980 12 T CA 0.051 62.156 62.100 0.008 0.000 1.071 12 T CB 0.568 69.442 68.868 0.010 0.000 0.941 12 T HN 0.941 nan 8.240 nan 0.000 0.487 13 I N -0.327 120.246 120.570 0.005 0.000 2.846 13 I HA 0.809 4.982 4.170 0.004 0.000 0.307 13 I C -0.743 175.375 176.117 0.001 0.000 1.053 13 I CA -1.234 60.070 61.300 0.006 0.000 1.050 13 I CB 2.035 40.036 38.000 0.001 0.000 1.239 13 I HN 0.168 nan 8.210 nan 0.000 0.439 14 K N 5.268 125.669 120.400 0.002 0.000 2.450 14 K HA 0.629 4.951 4.320 0.004 0.000 0.257 14 K C -1.852 174.743 176.600 -0.009 0.000 0.953 14 K CA -0.573 55.712 56.287 -0.004 0.000 0.844 14 K CB 1.687 34.187 32.500 0.000 0.000 1.103 14 K HN 0.874 nan 8.250 nan 0.000 0.429 15 I N 0.962 121.521 120.570 -0.018 0.000 2.692 15 I HA 0.323 4.495 4.170 0.004 0.000 0.293 15 I C 0.505 176.597 176.117 -0.040 0.000 1.200 15 I CA 0.096 61.380 61.300 -0.028 0.000 1.036 15 I CB 1.905 39.884 38.000 -0.035 0.000 1.258 15 I HN 0.766 nan 8.210 nan 0.000 0.421 16 G N 4.520 113.293 108.800 -0.045 0.000 2.258 16 G HA2 -0.145 3.817 3.960 0.004 0.000 0.274 16 G HA3 -0.145 3.817 3.960 0.004 0.000 0.274 16 G C 1.049 175.927 174.900 -0.037 0.000 1.021 16 G CA 0.604 45.672 45.100 -0.052 0.000 0.798 16 G HN 2.162 nan 8.290 nan 0.000 0.507 17 G N -2.168 106.616 108.800 -0.026 0.000 2.148 17 G HA2 -0.224 3.739 3.960 0.004 0.000 0.254 17 G HA3 -0.224 3.739 3.960 0.004 0.000 0.254 17 G C 0.169 175.057 174.900 -0.020 0.000 0.981 17 G CA 1.219 46.307 45.100 -0.020 0.000 0.670 17 G HN 1.199 nan 8.290 nan 0.000 0.528 18 Q N -0.980 118.806 119.800 -0.024 0.000 2.348 18 Q HA 0.766 5.108 4.340 0.004 0.000 0.271 18 Q C -0.258 175.731 176.000 -0.018 0.000 1.067 18 Q CA -0.881 54.908 55.803 -0.022 0.000 0.839 18 Q CB 2.136 30.856 28.738 -0.029 0.000 1.354 18 Q HN 0.255 nan 8.270 nan 0.000 0.447 19 L N 1.955 123.170 121.223 -0.014 0.000 2.287 19 L HA 0.542 4.884 4.340 0.004 0.000 0.287 19 L C -0.573 176.291 176.870 -0.011 0.000 1.022 19 L CA -0.383 54.452 54.840 -0.010 0.000 0.814 19 L CB 1.131 43.186 42.059 -0.006 0.000 1.217 19 L HN 0.442 nan 8.230 nan 0.000 0.420 20 K N 2.267 122.661 120.400 -0.010 0.000 2.443 20 K HA 0.424 4.747 4.320 0.004 0.000 0.251 20 K C -1.147 175.449 176.600 -0.007 0.000 0.972 20 K CA -0.867 55.414 56.287 -0.011 0.000 0.833 20 K CB 2.928 35.419 32.500 -0.016 0.000 1.317 20 K HN 0.425 nan 8.250 nan 0.000 0.441 21 E N 1.070 121.266 120.200 -0.006 0.000 2.197 21 E HA 0.547 4.899 4.350 0.004 0.000 0.281 21 E C -1.504 175.092 176.600 -0.006 0.000 0.995 21 E CA -0.571 55.827 56.400 -0.004 0.000 0.808 21 E CB 1.299 30.997 29.700 -0.003 0.000 1.093 21 E HN 0.625 nan 8.360 nan 0.000 0.394 22 A N 3.881 126.698 122.820 -0.005 0.000 2.515 22 A HA 0.526 4.848 4.320 0.004 0.000 0.296 22 A C -1.741 175.838 177.584 -0.008 0.000 1.094 22 A CA -0.799 51.233 52.037 -0.007 0.000 0.718 22 A CB 1.372 20.368 19.000 -0.008 0.000 1.307 22 A HN 0.569 nan 8.150 nan 0.000 0.408 23 L N 1.389 122.606 121.223 -0.010 0.000 2.275 23 L HA 0.535 4.877 4.340 0.004 0.000 0.288 23 L C -0.755 176.105 176.870 -0.015 0.000 1.046 23 L CA -0.245 54.588 54.840 -0.012 0.000 0.805 23 L CB 0.657 42.708 42.059 -0.013 0.000 1.193 23 L HN 0.572 nan 8.230 nan 0.000 0.426 24 L N 5.170 126.382 121.223 -0.018 0.000 2.385 24 L HA 0.266 4.608 4.340 0.004 0.000 0.281 24 L C -0.345 176.511 176.870 -0.024 0.000 1.106 24 L CA 0.009 54.836 54.840 -0.022 0.000 0.856 24 L CB 0.206 42.249 42.059 -0.027 0.000 1.186 24 L HN 0.584 nan 8.230 nan 0.000 0.453 25 D N 2.141 122.528 120.400 -0.022 0.000 2.461 25 D HA 0.102 4.745 4.640 0.004 0.000 0.240 25 D C 1.223 177.511 176.300 -0.021 0.000 1.094 25 D CA -0.317 53.669 54.000 -0.023 0.000 0.868 25 D CB 1.536 42.323 40.800 -0.021 0.000 1.062 25 D HN 0.584 nan 8.370 nan 0.000 0.530 26 T N -0.258 114.283 114.554 -0.022 0.000 3.007 26 T HA 0.004 4.356 4.350 0.004 0.000 0.270 26 T C 1.573 176.264 174.700 -0.016 0.000 1.107 26 T CA 0.625 62.715 62.100 -0.017 0.000 1.118 26 T CB 0.107 68.966 68.868 -0.014 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.443 109.230 108.800 -0.022 0.000 3.233 27 G HA2 0.542 4.504 3.960 0.004 0.000 0.227 27 G HA3 0.542 4.504 3.960 0.004 0.000 0.227 27 G C 0.304 175.189 174.900 -0.024 0.000 1.175 27 G CA -0.043 45.043 45.100 -0.023 0.000 0.781 27 G HN 0.789 nan 8.290 nan 0.000 0.542 28 A N 0.247 123.055 122.820 -0.020 0.000 2.287 28 A HA 0.553 4.876 4.320 0.004 0.000 0.317 28 A C 0.530 178.108 177.584 -0.009 0.000 1.220 28 A CA -0.477 51.550 52.037 -0.018 0.000 0.835 28 A CB 1.008 19.998 19.000 -0.017 0.000 1.180 28 A HN 0.025 nan 8.150 nan 0.000 0.500 29 D N 0.880 121.276 120.400 -0.007 0.000 2.117 29 D HA -0.040 4.602 4.640 0.004 0.000 0.198 29 D C 0.129 176.434 176.300 0.008 0.000 0.982 29 D CA 1.662 55.663 54.000 0.002 0.000 0.828 29 D CB 0.273 41.077 40.800 0.007 0.000 0.967 29 D HN 0.647 nan 8.370 nan 0.000 0.464 30 D N -1.039 119.366 120.400 0.009 0.000 2.467 30 D HA 0.293 4.935 4.640 0.004 0.000 0.245 30 D C -0.382 175.926 176.300 0.013 0.000 1.038 30 D CA -0.362 53.648 54.000 0.017 0.000 1.038 30 D CB 1.322 42.138 40.800 0.027 0.000 1.278 30 D HN -0.255 nan 8.370 nan 0.000 0.564 31 T N 0.407 114.973 114.554 0.020 0.000 2.767 31 T HA 0.459 4.811 4.350 0.004 0.000 0.284 31 T C -0.600 174.112 174.700 0.021 0.000 0.973 31 T CA -0.528 61.581 62.100 0.015 0.000 0.996 31 T CB 1.175 70.053 68.868 0.017 0.000 0.927 31 T HN 0.125 nan 8.240 nan 0.000 0.456 32 V N 6.032 125.953 119.914 0.012 0.000 2.623 32 V HA 0.654 4.777 4.120 0.004 0.000 0.304 32 V C -1.370 174.725 176.094 0.002 0.000 1.054 32 V CA -0.755 61.553 62.300 0.013 0.000 0.882 32 V CB 1.294 33.124 31.823 0.011 0.000 1.002 32 V HN 0.776 nan 8.190 nan 0.000 0.424 33 L N 4.602 125.824 121.223 -0.001 0.000 2.319 33 L HA 0.643 4.985 4.340 0.004 0.000 0.267 33 L C 0.289 177.147 176.870 -0.019 0.000 1.011 33 L CA -0.862 53.970 54.840 -0.015 0.000 0.818 33 L CB 2.073 44.116 42.059 -0.026 0.000 1.316 33 L HN 0.595 nan 8.230 nan 0.000 0.432 34 E N 0.453 120.640 120.200 -0.022 0.000 2.422 34 E HA -0.011 4.341 4.350 0.004 0.000 0.260 34 E C -0.468 176.111 176.600 -0.035 0.000 1.108 34 E CA -0.330 56.056 56.400 -0.024 0.000 0.943 34 E CB 0.455 30.142 29.700 -0.022 0.000 0.961 34 E HN 0.317 nan 8.360 nan 0.000 0.443 35 E N 2.085 122.264 120.200 -0.035 0.000 2.966 35 E HA -0.094 4.258 4.350 0.004 0.000 0.254 35 E C -0.619 175.947 176.600 -0.057 0.000 0.923 35 E CA 1.019 57.391 56.400 -0.047 0.000 0.960 35 E CB -0.048 29.627 29.700 -0.041 0.000 0.901 35 E HN 0.433 nan 8.360 nan 0.000 0.525 36 M N 1.180 120.732 119.600 -0.079 0.000 2.833 36 M HA 0.400 4.882 4.480 0.004 0.000 0.270 36 M C -1.034 175.186 176.300 -0.133 0.000 1.209 36 M CA -0.913 54.332 55.300 -0.093 0.000 0.826 36 M CB 1.659 34.202 32.600 -0.096 0.000 1.657 36 M HN 0.202 nan 8.290 nan 0.000 0.492 37 S N 1.077 116.700 115.700 -0.128 0.000 2.508 37 S HA 0.837 5.309 4.470 0.004 0.000 0.284 37 S C -1.098 173.361 174.600 -0.236 0.000 1.192 37 S CA -0.614 57.497 58.200 -0.148 0.000 1.070 37 S CB 0.559 63.713 63.200 -0.077 0.000 1.004 37 S HN 0.622 nan 8.310 nan 0.000 0.493 38 L N 5.127 126.125 121.223 -0.376 0.000 2.409 38 L HA 0.594 4.936 4.340 0.004 0.000 0.262 38 L C -2.114 174.626 176.870 -0.217 0.000 0.992 38 L CA -2.085 52.472 54.840 -0.472 0.000 0.817 38 L CB 2.565 43.999 42.059 -1.042 0.000 1.350 38 L HN 0.569 nan 8.230 nan 0.000 0.411 39 P HA 0.417 nan 4.420 nan 0.000 0.276 39 P C -0.034 177.386 177.300 0.201 0.000 1.244 39 P CA 0.263 63.406 63.100 0.072 0.000 0.801 39 P CB 1.467 33.190 31.700 0.037 0.000 1.006 40 G N 1.085 110.013 108.800 0.213 0.000 2.685 40 G HA2 -0.074 3.889 3.960 0.004 0.000 0.387 40 G HA3 -0.074 3.889 3.960 0.004 0.000 0.387 40 G C -0.499 174.573 174.900 0.286 0.000 1.324 40 G CA -0.651 44.584 45.100 0.224 0.000 0.878 40 G HN 0.926 nan 8.290 nan 0.000 0.527 41 R N 0.033 120.631 120.500 0.163 0.000 2.615 41 R HA 0.643 4.986 4.340 0.004 0.000 0.270 41 R C 0.232 176.547 176.300 0.025 0.000 1.081 41 R CA 0.128 56.257 56.100 0.048 0.000 1.154 41 R CB 0.497 30.770 30.300 -0.046 0.000 1.063 41 R HN 1.456 nan 8.270 nan 0.000 0.519 42 W N -0.122 121.022 121.300 -0.259 0.000 3.062 42 W HA 0.647 5.309 4.660 0.003 0.000 0.336 42 W C -1.470 174.896 176.519 -0.255 0.000 1.224 42 W CA -1.160 55.909 57.345 -0.460 0.000 1.159 42 W CB 0.983 29.848 29.460 -0.992 0.000 1.454 42 W HN 0.599 nan 8.180 nan 0.000 0.569 43 K N 1.984 122.410 120.400 0.044 0.000 2.464 43 K HA 0.622 4.944 4.320 0.004 0.000 0.253 43 K C -2.949 173.780 176.600 0.214 0.000 0.933 43 K CA -1.775 54.500 56.287 -0.020 0.000 0.801 43 K CB 2.349 34.820 32.500 -0.049 0.000 1.271 43 K HN 0.033 nan 8.250 nan 0.000 0.430 44 P HA 0.273 nan 4.420 nan 0.000 0.274 44 P C -1.556 175.815 177.300 0.118 0.000 1.231 44 P CA -0.407 62.829 63.100 0.226 0.000 0.790 44 P CB 0.776 32.591 31.700 0.193 0.000 0.951 45 K N 1.630 122.094 120.400 0.107 0.000 2.546 45 K HA 0.511 4.833 4.320 0.004 0.000 0.264 45 K C -1.481 175.175 176.600 0.093 0.000 0.937 45 K CA -0.659 55.679 56.287 0.085 0.000 0.833 45 K CB 1.251 33.800 32.500 0.082 0.000 1.378 45 K HN 0.298 nan 8.250 nan 0.000 0.432 46 M N 5.351 125.013 119.600 0.103 0.000 2.227 46 M HA 0.418 4.900 4.480 0.004 0.000 0.335 46 M C -0.327 176.129 176.300 0.259 0.000 1.053 46 M CA -0.719 54.677 55.300 0.161 0.000 0.973 46 M CB 0.785 33.441 32.600 0.094 0.000 1.623 46 M HN 0.570 nan 8.290 nan 0.000 0.434 47 I N -0.087 120.635 120.570 0.253 0.000 2.569 47 I HA 0.959 5.131 4.170 0.004 0.000 0.296 47 I C 0.000 176.118 176.117 0.001 0.000 1.028 47 I CA -0.811 60.587 61.300 0.163 0.000 1.082 47 I CB 2.186 40.222 38.000 0.060 0.000 1.264 47 I HN 0.634 nan 8.210 nan 0.000 0.429 48 G N 2.782 111.368 108.800 -0.358 0.000 2.416 48 G HA2 0.734 4.696 3.960 0.004 0.000 0.329 48 G HA3 0.734 4.696 3.960 0.004 0.000 0.329 48 G C -0.578 174.023 174.900 -0.499 0.000 1.173 48 G CA -0.614 43.884 45.100 -1.003 0.000 0.929 48 G HN 1.070 nan 8.290 nan 0.000 0.475 49 G N -0.123 108.435 108.800 -0.404 0.000 3.135 49 G HA2 0.549 4.511 3.960 0.004 0.000 0.278 49 G HA3 0.549 4.511 3.960 0.004 0.000 0.278 49 G C -0.599 174.188 174.900 -0.189 0.000 1.302 49 G CA -1.014 43.953 45.100 -0.222 0.000 0.880 49 G HN 0.682 nan 8.290 nan 0.000 0.574 50 I N 1.131 121.632 120.570 -0.114 0.000 2.588 50 I HA 0.334 4.506 4.170 0.004 0.000 0.283 50 I C 1.484 177.559 176.117 -0.072 0.000 1.119 50 I CA 1.758 63.009 61.300 -0.081 0.000 1.419 50 I CB 1.076 39.044 38.000 -0.054 0.000 1.394 50 I HN 1.027 nan 8.210 nan 0.000 0.562 51 G N 3.655 112.423 108.800 -0.053 0.000 2.234 51 G HA2 -0.042 3.920 3.960 0.004 0.000 0.235 51 G HA3 -0.042 3.920 3.960 0.004 0.000 0.235 51 G C 0.476 175.365 174.900 -0.018 0.000 0.997 51 G CA -0.146 44.937 45.100 -0.028 0.000 0.623 51 G HN 1.513 nan 8.290 nan 0.000 0.514 52 G N -1.294 107.463 108.800 -0.071 0.000 2.306 52 G HA2 0.418 4.380 3.960 0.004 0.000 0.262 52 G HA3 0.418 4.380 3.960 0.004 0.000 0.262 52 G C -0.567 174.236 174.900 -0.160 0.000 1.263 52 G CA -0.149 44.936 45.100 -0.025 0.000 1.088 52 G HN 1.100 nan 8.290 nan 0.000 0.489 53 F N 0.732 120.685 119.950 0.005 0.000 2.470 53 F HA 0.830 5.357 4.527 0.000 0.000 0.329 53 F C 1.054 176.858 175.800 0.007 0.000 1.072 53 F CA -0.494 57.510 58.000 0.007 0.000 0.989 53 F CB 1.737 40.742 39.000 0.008 0.000 1.193 53 F HN 0.644 nan 8.300 nan 0.000 0.481 54 I N -0.874 119.809 120.570 0.189 0.000 2.828 54 I HA 0.568 4.741 4.170 0.004 0.000 0.302 54 I C -1.145 175.040 176.117 0.113 0.000 1.101 54 I CA -1.159 60.207 61.300 0.111 0.000 1.031 54 I CB 2.276 40.309 38.000 0.054 0.000 1.231 54 I HN 0.479 nan 8.210 nan 0.000 0.427 55 K N 4.135 124.582 120.400 0.079 0.000 2.156 55 K HA 0.714 5.036 4.320 0.004 0.000 0.271 55 K C -0.903 175.725 176.600 0.047 0.000 0.995 55 K CA -0.560 55.769 56.287 0.070 0.000 0.890 55 K CB 1.661 34.195 32.500 0.057 0.000 1.073 55 K HN 0.706 nan 8.250 nan 0.000 0.454 56 V N 0.474 120.419 119.914 0.051 0.000 3.160 56 V HA 0.624 4.747 4.120 0.004 0.000 0.310 56 V C -1.063 175.045 176.094 0.025 0.000 1.181 56 V CA -1.288 61.028 62.300 0.027 0.000 1.047 56 V CB 1.780 33.628 31.823 0.042 0.000 1.068 56 V HN 0.796 nan 8.190 nan 0.000 0.441 57 R N 1.304 121.785 120.500 -0.031 0.000 2.407 57 R HA 0.518 4.860 4.340 0.004 0.000 0.303 57 R C -0.674 175.642 176.300 0.026 0.000 0.981 57 R CA -0.473 55.577 56.100 -0.084 0.000 0.905 57 R CB 1.727 31.723 30.300 -0.507 0.000 1.099 57 R HN 0.884 nan 8.270 nan 0.000 0.459 58 Q N 3.245 123.074 119.800 0.049 0.000 2.340 58 Q HA 0.228 4.570 4.340 0.004 0.000 0.259 58 Q C -1.539 174.452 176.000 -0.016 0.000 0.964 58 Q CA -0.526 55.319 55.803 0.069 0.000 0.900 58 Q CB 0.838 29.622 28.738 0.077 0.000 1.228 58 Q HN 0.525 nan 8.270 nan 0.000 0.449 59 Y N 2.420 122.789 120.300 0.116 0.000 2.335 59 Y HA 0.326 4.878 4.550 0.004 0.000 0.338 59 Y C -0.177 175.769 175.900 0.075 0.000 0.977 59 Y CA -0.793 57.376 58.100 0.115 0.000 1.114 59 Y CB 1.468 39.978 38.460 0.083 0.000 1.182 59 Y HN 0.568 nan 8.280 nan 0.000 0.463 60 D N 2.333 122.847 120.400 0.192 0.000 2.277 60 D HA 0.197 4.840 4.640 0.004 0.000 0.250 60 D C -0.367 176.001 176.300 0.113 0.000 1.032 60 D CA -0.412 53.662 54.000 0.123 0.000 0.947 60 D CB 1.248 42.095 40.800 0.079 0.000 1.159 60 D HN 0.591 nan 8.370 nan 0.000 0.460 61 Q N -0.172 119.676 119.800 0.079 0.000 2.451 61 Q HA -0.164 4.179 4.340 0.004 0.000 0.305 61 Q C -0.555 175.483 176.000 0.064 0.000 1.345 61 Q CA 0.380 56.221 55.803 0.062 0.000 0.854 61 Q CB -0.951 27.820 28.738 0.055 0.000 1.162 61 Q HN 0.354 nan 8.270 nan 0.000 0.440 62 I N 1.100 121.708 120.570 0.063 0.000 2.331 62 I HA 0.271 4.443 4.170 0.004 0.000 0.292 62 I C 0.598 176.730 176.117 0.026 0.000 0.998 62 I CA -0.692 60.634 61.300 0.043 0.000 1.267 62 I CB 1.168 39.190 38.000 0.037 0.000 1.386 62 I HN 0.306 nan 8.210 nan 0.000 0.476 63 L N 7.697 128.930 121.223 0.016 0.000 2.380 63 L HA 0.450 4.793 4.340 0.004 0.000 0.273 63 L C -0.620 176.254 176.870 0.006 0.000 1.138 63 L CA 0.200 55.048 54.840 0.013 0.000 0.832 63 L CB 0.429 42.494 42.059 0.010 0.000 1.124 63 L HN 0.456 nan 8.230 nan 0.000 0.454 64 I N 4.080 124.656 120.570 0.011 0.000 2.913 64 I HA 0.370 4.543 4.170 0.004 0.000 0.302 64 I C -1.106 175.022 176.117 0.019 0.000 1.246 64 I CA -0.708 60.597 61.300 0.009 0.000 1.010 64 I CB 2.403 40.408 38.000 0.009 0.000 1.259 64 I HN 0.567 nan 8.210 nan 0.000 0.434 65 E N 4.908 125.120 120.200 0.020 0.000 2.218 65 E HA 0.597 4.950 4.350 0.004 0.000 0.263 65 E C -1.719 174.905 176.600 0.040 0.000 0.879 65 E CA -0.527 55.894 56.400 0.034 0.000 0.762 65 E CB 1.994 31.708 29.700 0.024 0.000 1.166 65 E HN 0.446 nan 8.360 nan 0.000 0.415 66 I N 4.097 124.706 120.570 0.064 0.000 2.382 66 I HA 0.210 4.383 4.170 0.004 0.000 0.286 66 I C -0.074 176.104 176.117 0.102 0.000 1.002 66 I CA -0.850 60.482 61.300 0.054 0.000 1.135 66 I CB 1.479 39.492 38.000 0.021 0.000 1.288 66 I HN 0.754 nan 8.210 nan 0.000 0.448 67 C N 5.411 124.762 119.300 0.084 0.000 4.235 67 C HA -0.166 4.296 4.460 0.004 0.000 0.301 67 C C 1.626 176.741 174.990 0.209 0.000 1.409 67 C CA 0.760 59.849 59.018 0.120 0.000 2.024 67 C CB -2.525 25.273 27.740 0.096 0.000 1.286 67 C HN 1.316 nan 8.230 nan 0.000 0.746 68 G N -1.346 107.526 108.800 0.120 0.000 2.199 68 G HA2 -0.252 3.710 3.960 0.004 0.000 0.254 68 G HA3 -0.252 3.710 3.960 0.004 0.000 0.254 68 G C -0.302 174.580 174.900 -0.030 0.000 0.982 68 G CA 0.653 45.774 45.100 0.034 0.000 0.632 68 G HN 0.866 nan 8.290 nan 0.000 0.529 69 H N 1.364 120.435 119.070 0.000 0.000 2.594 69 H HA 0.557 5.116 4.556 0.004 0.000 0.304 69 H C 0.542 175.870 175.328 0.001 0.000 1.068 69 H CA -0.177 55.871 56.048 0.001 0.000 1.308 69 H CB 0.848 30.611 29.762 0.001 0.000 1.409 69 H HN 0.279 nan 8.280 nan 0.000 0.460 70 K N 2.118 122.561 120.400 0.073 0.000 2.270 70 K HA 0.696 5.019 4.320 0.004 0.000 0.276 70 K C -0.373 176.260 176.600 0.055 0.000 1.023 70 K CA -0.497 55.819 56.287 0.048 0.000 0.955 70 K CB 1.224 33.736 32.500 0.019 0.000 0.975 70 K HN 0.674 nan 8.250 nan 0.000 0.471 71 A N 2.645 125.490 122.820 0.041 0.000 2.610 71 A HA 0.702 5.024 4.320 0.004 0.000 0.291 71 A C -1.406 176.195 177.584 0.028 0.000 1.086 71 A CA -0.820 51.239 52.037 0.036 0.000 0.677 71 A CB 1.073 20.096 19.000 0.038 0.000 1.278 71 A HN 0.624 nan 8.150 nan 0.000 0.414 72 I N -0.055 120.531 120.570 0.027 0.000 2.730 72 I HA 0.775 4.947 4.170 0.004 0.000 0.298 72 I C 0.478 176.613 176.117 0.030 0.000 1.089 72 I CA -0.354 60.962 61.300 0.027 0.000 1.041 72 I CB 2.590 40.606 38.000 0.027 0.000 1.235 72 I HN 1.170 nan 8.210 nan 0.000 0.423 73 G N 2.237 111.058 108.800 0.036 0.000 2.340 73 G HA2 0.307 4.269 3.960 0.004 0.000 0.299 73 G HA3 0.307 4.269 3.960 0.004 0.000 0.299 73 G C -1.442 173.491 174.900 0.054 0.000 1.291 73 G CA -0.589 44.534 45.100 0.039 0.000 0.841 73 G HN 0.392 nan 8.290 nan 0.000 0.500 74 T N 0.168 114.756 114.554 0.057 0.000 2.869 74 T HA 0.531 4.883 4.350 0.004 0.000 0.295 74 T C -0.179 174.568 174.700 0.079 0.000 0.987 74 T CA 0.013 62.160 62.100 0.079 0.000 1.109 74 T CB 1.281 70.192 68.868 0.071 0.000 0.932 74 T HN 0.634 nan 8.240 nan 0.000 0.518 75 V N 4.969 124.951 119.914 0.113 0.000 2.531 75 V HA 0.441 4.563 4.120 0.004 0.000 0.301 75 V C -0.266 175.918 176.094 0.150 0.000 1.034 75 V CA -0.888 61.469 62.300 0.096 0.000 0.865 75 V CB 1.649 33.505 31.823 0.055 0.000 0.995 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 4.747 126.033 121.223 0.105 0.000 2.325 76 L HA 0.744 5.087 4.340 0.004 0.000 0.279 76 L C -0.680 176.242 176.870 0.087 0.000 1.054 76 L CA -0.850 54.059 54.840 0.115 0.000 0.804 76 L CB 1.866 43.970 42.059 0.074 0.000 1.200 76 L HN 0.334 nan 8.230 nan 0.000 0.436 77 V N 1.503 121.476 119.914 0.098 0.000 2.531 77 V HA 0.917 5.039 4.120 0.004 0.000 0.301 77 V C 0.243 176.339 176.094 0.004 0.000 1.034 77 V CA -0.238 62.085 62.300 0.038 0.000 0.865 77 V CB 1.387 33.232 31.823 0.038 0.000 0.995 77 V HN 1.019 nan 8.190 nan 0.000 0.424 78 G N 4.840 113.635 108.800 -0.009 0.000 2.427 78 G HA2 0.481 4.443 3.960 0.004 0.000 0.306 78 G HA3 0.481 4.443 3.960 0.004 0.000 0.306 78 G C -3.082 171.811 174.900 -0.012 0.000 1.280 78 G CA -0.516 44.576 45.100 -0.014 0.000 0.837 78 G HN 0.390 nan 8.290 nan 0.000 0.482 79 P HA 0.172 nan 4.420 nan 0.000 0.225 79 P C 0.140 177.438 177.300 -0.003 0.000 1.768 79 P CA 0.384 63.481 63.100 -0.005 0.000 0.943 79 P CB -0.196 31.504 31.700 -0.000 0.000 1.936 80 T N 1.955 116.505 114.554 -0.006 0.000 2.889 80 T HA 0.280 4.632 4.350 0.004 0.000 0.291 80 T C -1.013 173.681 174.700 -0.010 0.000 0.995 80 T CA -1.978 60.117 62.100 -0.008 0.000 1.092 80 T CB 0.779 69.642 68.868 -0.008 0.000 0.954 80 T HN 0.081 nan 8.240 nan 0.000 0.506 81 P HA 0.112 nan 4.420 nan 0.000 0.229 81 P C -0.210 177.084 177.300 -0.010 0.000 1.160 81 P CA 0.330 63.424 63.100 -0.010 0.000 0.777 81 P CB 0.246 31.939 31.700 -0.010 0.000 0.814 82 V N 0.026 119.933 119.914 -0.012 0.000 3.012 82 V HA 0.235 4.357 4.120 0.004 0.000 0.307 82 V C -0.424 175.663 176.094 -0.012 0.000 1.166 82 V CA -1.038 61.255 62.300 -0.011 0.000 0.974 82 V CB 2.130 33.946 31.823 -0.011 0.000 1.040 82 V HN -0.120 nan 8.190 nan 0.000 0.428 83 N N 2.847 121.540 118.700 -0.011 0.000 2.475 83 N HA 0.492 5.235 4.740 0.004 0.000 0.267 83 N C -0.833 174.671 175.510 -0.011 0.000 1.169 83 N CA 0.189 53.232 53.050 -0.012 0.000 0.947 83 N CB 1.096 39.576 38.487 -0.012 0.000 1.061 83 N HN 0.544 nan 8.380 nan 0.000 0.466 84 I N 3.077 123.641 120.570 -0.010 0.000 2.436 84 I HA 0.299 4.472 4.170 0.004 0.000 0.289 84 I C -0.308 175.805 176.117 -0.007 0.000 1.010 84 I CA -0.738 60.556 61.300 -0.010 0.000 1.098 84 I CB 1.809 39.802 38.000 -0.012 0.000 1.266 84 I HN 0.151 nan 8.210 nan 0.000 0.434 85 I N 5.393 125.957 120.570 -0.009 0.000 2.307 85 I HA 0.360 4.532 4.170 0.004 0.000 0.289 85 I C 0.836 176.948 176.117 -0.008 0.000 1.021 85 I CA 0.050 61.346 61.300 -0.007 0.000 1.224 85 I CB 0.685 38.679 38.000 -0.010 0.000 1.376 85 I HN 0.622 nan 8.210 nan 0.000 0.470 86 G N 5.747 114.545 108.800 -0.003 0.000 2.537 86 G HA2 0.368 4.330 3.960 0.004 0.000 0.297 86 G HA3 0.368 4.330 3.960 0.004 0.000 0.297 86 G C 0.922 175.820 174.900 -0.003 0.000 1.310 86 G CA -0.514 44.583 45.100 -0.004 0.000 1.027 86 G HN 0.576 nan 8.290 nan 0.000 0.505 87 R N 0.149 120.647 120.500 -0.003 0.000 2.127 87 R HA -0.151 4.191 4.340 0.004 0.000 0.238 87 R C 2.376 178.678 176.300 0.002 0.000 1.134 87 R CA 1.524 57.622 56.100 -0.002 0.000 0.975 87 R CB -0.202 30.098 30.300 -0.001 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.143 119.847 118.700 0.007 0.000 2.272 88 N HA -0.191 4.551 4.740 0.004 0.000 0.185 88 N C 1.489 177.006 175.510 0.011 0.000 1.014 88 N CA 1.427 54.484 53.050 0.012 0.000 0.870 88 N CB -0.170 38.328 38.487 0.019 0.000 0.975 88 N HN 0.314 nan 8.380 nan 0.000 0.433 89 L N -0.299 120.928 121.223 0.008 0.000 2.537 89 L HA 0.238 4.581 4.340 0.004 0.000 0.224 89 L C 2.349 179.217 176.870 -0.004 0.000 1.065 89 L CA -0.041 54.803 54.840 0.007 0.000 0.860 89 L CB -0.030 42.034 42.059 0.008 0.000 1.086 89 L HN -0.019 nan 8.230 nan 0.000 0.482 90 L N 0.101 121.318 121.223 -0.010 0.000 2.083 90 L HA -0.178 4.165 4.340 0.004 0.000 0.209 90 L C 2.800 179.656 176.870 -0.023 0.000 1.083 90 L CA 1.906 56.732 54.840 -0.024 0.000 0.752 90 L CB -0.955 41.091 42.059 -0.023 0.000 0.899 90 L HN 0.441 nan 8.230 nan 0.000 0.433 91 T N -3.532 111.016 114.554 -0.011 0.000 2.746 91 T HA -0.199 4.154 4.350 0.004 0.000 0.267 91 T C 1.847 176.544 174.700 -0.004 0.000 1.039 91 T CA 0.765 62.860 62.100 -0.008 0.000 1.142 91 T CB -0.251 68.617 68.868 -0.001 0.000 0.866 91 T HN 0.229 nan 8.240 nan 0.000 0.444 92 Q N 1.556 121.357 119.800 0.002 0.000 2.170 92 Q HA 0.041 4.384 4.340 0.004 0.000 0.203 92 Q C 2.457 178.469 176.000 0.020 0.000 0.976 92 Q CA 1.292 57.103 55.803 0.014 0.000 0.858 92 Q CB -0.569 28.181 28.738 0.020 0.000 0.907 92 Q HN 0.901 nan 8.270 nan 0.000 0.433 93 I N -3.738 116.828 120.570 -0.006 0.000 3.812 93 I HA 0.340 4.512 4.170 0.004 0.000 0.320 93 I C 0.757 176.827 176.117 -0.079 0.000 1.276 93 I CA 0.562 61.840 61.300 -0.036 0.000 1.164 93 I CB -0.332 37.590 38.000 -0.131 0.000 1.009 93 I HN 0.133 nan 8.210 nan 0.000 0.431 94 G N 1.623 110.401 108.800 -0.037 0.000 2.198 94 G HA2 -0.307 3.655 3.960 0.004 0.000 0.257 94 G HA3 -0.307 3.655 3.960 0.004 0.000 0.257 94 G C 0.193 175.060 174.900 -0.055 0.000 1.042 94 G CA 0.122 45.202 45.100 -0.033 0.000 0.791 94 G HN 0.616 nan 8.290 nan 0.000 0.502 95 C N 1.767 121.028 119.300 -0.065 0.000 2.593 95 C HA 0.835 5.297 4.460 0.004 0.000 0.409 95 C C 1.104 176.071 174.990 -0.037 0.000 1.304 95 C CA 0.815 59.796 59.018 -0.062 0.000 2.007 95 C CB -0.227 27.473 27.740 -0.067 0.000 2.614 95 C HN 1.188 nan 8.230 nan 0.000 0.585 96 T N 4.442 118.977 114.554 -0.031 0.000 2.883 96 T HA 0.570 4.923 4.350 0.004 0.000 0.301 96 T C -0.933 173.762 174.700 -0.008 0.000 1.158 96 T CA -0.806 61.283 62.100 -0.019 0.000 1.007 96 T CB 0.903 69.757 68.868 -0.023 0.000 1.186 96 T HN 0.612 nan 8.240 nan 0.000 0.499 97 L N 1.947 123.177 121.223 0.012 0.000 2.307 97 L HA 0.589 4.931 4.340 0.004 0.000 0.282 97 L C -0.466 176.436 176.870 0.052 0.000 1.051 97 L CA -0.735 54.138 54.840 0.054 0.000 0.804 97 L CB 1.013 43.133 42.059 0.102 0.000 1.197 97 L HN 0.745 nan 8.230 nan 0.000 0.431 98 N N 3.292 122.042 118.700 0.083 0.000 2.260 98 N HA 0.758 5.500 4.740 0.004 0.000 0.293 98 N C -1.189 174.413 175.510 0.153 0.000 1.058 98 N CA -0.495 52.567 53.050 0.020 0.000 0.824 98 N CB 2.131 40.607 38.487 -0.018 0.000 1.551 98 N HN 0.431 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.530 4.527 0.005 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574