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 1sh9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLDTGADD TIFEEISLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PANVIGRNLM 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 0.000 177.327 177.300 0.045 0.000 1.155 1 P CA 0.000 63.131 63.100 0.052 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 Q N 0.664 120.490 119.800 0.044 0.000 2.243 2 Q HA 0.555 4.976 4.340 0.134 0.000 0.252 2 Q C -0.796 175.234 176.000 0.050 0.000 0.909 2 Q CA -0.727 55.104 55.803 0.045 0.000 0.922 2 Q CB 0.746 29.512 28.738 0.047 0.000 1.215 2 Q HN 0.294 nan 8.270 nan 0.000 0.427 3 I N 4.208 124.807 120.570 0.048 0.000 2.410 3 I HA 0.193 4.443 4.170 0.134 0.000 0.286 3 I C 0.455 176.605 176.117 0.055 0.000 1.009 3 I CA -0.467 60.863 61.300 0.050 0.000 1.111 3 I CB 0.863 38.885 38.000 0.035 0.000 1.262 3 I HN 0.734 nan 8.210 nan 0.000 0.443 4 T N 3.765 118.374 114.554 0.091 0.000 2.788 4 T HA 0.551 4.981 4.350 0.134 0.000 0.287 4 T C 0.628 175.360 174.700 0.054 0.000 1.007 4 T CA -0.524 61.650 62.100 0.122 0.000 1.005 4 T CB 1.543 70.589 68.868 0.297 0.000 1.012 4 T HN 0.459 nan 8.240 nan 0.000 0.530 5 L N 0.216 121.386 121.223 -0.088 0.000 3.110 5 L HA 0.335 4.755 4.340 0.134 0.000 0.266 5 L C 0.540 177.267 176.870 -0.239 0.000 1.257 5 L CA -0.531 54.210 54.840 -0.165 0.000 1.038 5 L CB -0.165 41.761 42.059 -0.222 0.000 1.395 5 L HN 0.769 nan 8.230 nan 0.000 0.566 6 W N 0.488 121.784 121.300 -0.007 0.000 2.937 6 W HA 0.098 4.839 4.660 0.135 0.000 0.245 6 W C 0.811 177.325 176.519 -0.008 0.000 1.306 6 W CA -0.035 57.306 57.345 -0.007 0.000 1.470 6 W CB 0.153 29.610 29.460 -0.004 0.000 1.132 6 W HN 0.214 nan 8.180 nan 0.000 0.675 7 Q N -0.552 119.338 119.800 0.150 0.000 2.495 7 Q HA 0.419 4.839 4.340 0.134 0.000 0.287 7 Q C -0.362 175.658 176.000 0.033 0.000 1.078 7 Q CA -1.308 54.548 55.803 0.088 0.000 0.793 7 Q CB 1.780 30.573 28.738 0.092 0.000 1.459 7 Q HN -0.143 nan 8.270 nan 0.000 0.422 8 R N 2.126 122.636 120.500 0.017 0.000 2.522 8 R HA 0.102 4.522 4.340 0.134 0.000 0.284 8 R C -1.960 174.340 176.300 -0.000 0.000 1.032 8 R CA -1.067 55.030 56.100 -0.005 0.000 1.049 8 R CB -0.069 30.225 30.300 -0.010 0.000 0.956 8 R HN 0.307 nan 8.270 nan 0.000 0.422 9 P HA 0.035 nan 4.420 nan 0.000 0.249 9 P C -0.752 176.546 177.300 -0.004 0.000 1.737 9 P CA 0.299 63.397 63.100 -0.003 0.000 1.128 9 P CB 0.134 31.827 31.700 -0.011 0.000 1.942 10 L N 3.438 124.663 121.223 0.003 0.000 2.312 10 L HA 0.484 4.905 4.340 0.134 0.000 0.281 10 L C 0.771 177.649 176.870 0.013 0.000 1.070 10 L CA -0.924 53.917 54.840 0.001 0.000 0.805 10 L CB 1.722 43.782 42.059 0.001 0.000 1.174 10 L HN 0.126 nan 8.230 nan 0.000 0.434 11 V N -0.775 119.149 119.914 0.017 0.000 2.914 11 V HA 0.597 4.798 4.120 0.134 0.000 0.314 11 V C -0.088 176.028 176.094 0.037 0.000 1.084 11 V CA -0.614 61.704 62.300 0.031 0.000 0.963 11 V CB 1.782 33.631 31.823 0.043 0.000 1.025 11 V HN 0.651 nan 8.190 nan 0.000 0.432 12 T N 4.322 118.898 114.554 0.036 0.000 2.817 12 T HA 0.699 5.130 4.350 0.134 0.000 0.293 12 T C -0.451 174.281 174.700 0.052 0.000 0.964 12 T CA 0.226 62.350 62.100 0.039 0.000 1.085 12 T CB 0.835 69.716 68.868 0.022 0.000 0.921 12 T HN 0.546 nan 8.240 nan 0.000 0.502 13 I N 3.063 123.676 120.570 0.073 0.000 2.603 13 I HA 0.447 4.697 4.170 0.134 0.000 0.300 13 I C -0.055 176.081 176.117 0.032 0.000 1.017 13 I CA -0.728 60.621 61.300 0.081 0.000 1.098 13 I CB 1.843 39.953 38.000 0.183 0.000 1.279 13 I HN 0.238 nan 8.210 nan 0.000 0.437 14 K N 7.173 127.573 120.400 0.000 0.000 2.559 14 K HA 0.543 4.944 4.320 0.134 0.000 0.249 14 K C -1.712 174.846 176.600 -0.070 0.000 0.958 14 K CA -0.376 55.892 56.287 -0.032 0.000 0.901 14 K CB 1.135 33.621 32.500 -0.024 0.000 1.124 14 K HN 0.668 nan 8.250 nan 0.000 0.437 15 I N 1.393 121.888 120.570 -0.124 0.000 2.534 15 I HA 0.315 4.565 4.170 0.134 0.000 0.288 15 I C 0.525 176.532 176.117 -0.182 0.000 1.077 15 I CA 0.095 61.282 61.300 -0.189 0.000 1.051 15 I CB 1.622 39.406 38.000 -0.360 0.000 1.234 15 I HN 0.794 nan 8.210 nan 0.000 0.425 16 G N 4.790 113.502 108.800 -0.147 0.000 2.305 16 G HA2 -0.166 3.874 3.960 0.134 0.000 0.287 16 G HA3 -0.166 3.874 3.960 0.134 0.000 0.287 16 G C 1.015 175.857 174.900 -0.097 0.000 1.036 16 G CA 0.459 45.483 45.100 -0.128 0.000 0.887 16 G HN 2.026 nan 8.290 nan 0.000 0.505 17 G N -2.051 106.703 108.800 -0.077 0.000 2.175 17 G HA2 -0.257 3.783 3.960 0.134 0.000 0.265 17 G HA3 -0.257 3.783 3.960 0.134 0.000 0.265 17 G C 0.217 175.082 174.900 -0.058 0.000 0.979 17 G CA 1.279 46.344 45.100 -0.057 0.000 0.663 17 G HN 1.245 nan 8.290 nan 0.000 0.533 18 Q N -0.526 119.228 119.800 -0.078 0.000 2.312 18 Q HA 0.713 5.133 4.340 0.134 0.000 0.263 18 Q C 0.226 176.193 176.000 -0.056 0.000 0.995 18 Q CA -0.725 55.037 55.803 -0.068 0.000 0.853 18 Q CB 1.854 30.538 28.738 -0.089 0.000 1.300 18 Q HN 0.356 nan 8.270 nan 0.000 0.448 19 L N 2.508 123.714 121.223 -0.028 0.000 2.312 19 L HA 0.665 5.085 4.340 0.134 0.000 0.281 19 L C -0.018 176.863 176.870 0.019 0.000 1.070 19 L CA -0.463 54.373 54.840 -0.006 0.000 0.805 19 L CB 0.907 42.964 42.059 -0.003 0.000 1.174 19 L HN 0.532 nan 8.230 nan 0.000 0.434 20 R N 1.099 121.630 120.500 0.053 0.000 2.712 20 R HA 0.348 4.769 4.340 0.134 0.000 0.272 20 R C -1.485 174.878 176.300 0.106 0.000 1.032 20 R CA -0.900 55.257 56.100 0.095 0.000 0.874 20 R CB 2.223 32.628 30.300 0.174 0.000 1.256 20 R HN 0.561 nan 8.270 nan 0.000 0.468 21 E N 0.542 120.789 120.200 0.078 0.000 2.204 21 E HA 0.659 5.090 4.350 0.134 0.000 0.276 21 E C -1.092 175.517 176.600 0.014 0.000 0.974 21 E CA -0.747 55.680 56.400 0.046 0.000 0.815 21 E CB 2.089 31.799 29.700 0.018 0.000 1.119 21 E HN 0.530 nan 8.360 nan 0.000 0.393 22 A N 2.429 125.246 122.820 -0.006 0.000 2.479 22 A HA 0.605 5.005 4.320 0.134 0.000 0.296 22 A C -1.540 176.000 177.584 -0.073 0.000 1.121 22 A CA -0.693 51.283 52.037 -0.101 0.000 0.743 22 A CB 1.145 20.076 19.000 -0.115 0.000 1.323 22 A HN 0.450 nan 8.150 nan 0.000 0.415 23 L N 1.085 122.242 121.223 -0.109 0.000 2.272 23 L HA 0.457 4.878 4.340 0.134 0.000 0.289 23 L C -0.576 176.257 176.870 -0.062 0.000 1.032 23 L CA -0.247 54.549 54.840 -0.073 0.000 0.810 23 L CB 0.936 42.946 42.059 -0.082 0.000 1.205 23 L HN 0.612 nan 8.230 nan 0.000 0.422 24 L N 4.684 125.887 121.223 -0.034 0.000 2.565 24 L HA 0.126 4.546 4.340 0.134 0.000 0.275 24 L C -0.329 176.522 176.870 -0.032 0.000 1.137 24 L CA 0.133 54.959 54.840 -0.022 0.000 0.915 24 L CB -0.061 41.994 42.059 -0.006 0.000 1.232 24 L HN 0.575 nan 8.230 nan 0.000 0.473 25 D N 1.738 122.116 120.400 -0.037 0.000 2.460 25 D HA 0.115 4.835 4.640 0.134 0.000 0.232 25 D C 1.243 177.526 176.300 -0.030 0.000 1.079 25 D CA -0.404 53.572 54.000 -0.040 0.000 0.864 25 D CB 1.331 42.100 40.800 -0.052 0.000 1.048 25 D HN 0.537 nan 8.370 nan 0.000 0.523 26 T N -0.173 114.364 114.554 -0.029 0.000 2.995 26 T HA 0.014 4.445 4.350 0.134 0.000 0.269 26 T C 1.713 176.399 174.700 -0.023 0.000 1.091 26 T CA 0.566 62.653 62.100 -0.022 0.000 1.128 26 T CB 0.001 68.854 68.868 -0.025 0.000 0.891 26 T HN 0.308 nan 8.240 nan 0.000 0.492 27 G N 0.665 109.447 108.800 -0.031 0.000 3.181 27 G HA2 0.525 4.566 3.960 0.134 0.000 0.219 27 G HA3 0.525 4.566 3.960 0.134 0.000 0.219 27 G C 0.274 175.160 174.900 -0.023 0.000 1.182 27 G CA -0.005 45.078 45.100 -0.028 0.000 0.791 27 G HN 0.835 nan 8.290 nan 0.000 0.537 28 A N -0.023 122.785 122.820 -0.021 0.000 2.343 28 A HA 0.581 4.982 4.320 0.134 0.000 0.316 28 A C 0.395 177.975 177.584 -0.006 0.000 1.104 28 A CA -0.554 51.473 52.037 -0.017 0.000 0.768 28 A CB 1.264 20.248 19.000 -0.027 0.000 1.213 28 A HN 0.019 nan 8.150 nan 0.000 0.456 29 D N 0.693 121.093 120.400 0.001 0.000 2.194 29 D HA 0.009 4.730 4.640 0.134 0.000 0.204 29 D C -0.011 176.298 176.300 0.015 0.000 0.964 29 D CA 1.417 55.422 54.000 0.009 0.000 0.846 29 D CB 0.331 41.138 40.800 0.012 0.000 0.962 29 D HN 0.650 nan 8.370 nan 0.000 0.490 30 D N -0.562 119.848 120.400 0.016 0.000 2.497 30 D HA 0.291 5.012 4.640 0.134 0.000 0.243 30 D C -0.292 176.023 176.300 0.025 0.000 1.039 30 D CA -0.387 53.630 54.000 0.029 0.000 1.052 30 D CB 1.453 42.275 40.800 0.037 0.000 1.344 30 D HN -0.265 nan 8.370 nan 0.000 0.553 31 T N 1.020 115.606 114.554 0.053 0.000 2.829 31 T HA 0.495 4.925 4.350 0.134 0.000 0.282 31 T C -0.234 174.518 174.700 0.087 0.000 0.990 31 T CA -0.512 61.628 62.100 0.066 0.000 1.028 31 T CB 0.949 69.906 68.868 0.149 0.000 0.951 31 T HN 0.185 nan 8.240 nan 0.000 0.460 32 I N 3.134 123.706 120.570 0.003 0.000 2.656 32 I HA 0.547 4.798 4.170 0.134 0.000 0.292 32 I C -1.923 174.124 176.117 -0.117 0.000 1.144 32 I CA -1.117 60.200 61.300 0.028 0.000 1.038 32 I CB 1.688 39.675 38.000 -0.021 0.000 1.244 32 I HN 0.552 nan 8.210 nan 0.000 0.420 33 F N 5.043 124.970 119.950 -0.039 0.000 2.546 33 F HA 0.369 4.975 4.527 0.132 0.000 0.320 33 F C 1.380 177.146 175.800 -0.058 0.000 1.076 33 F CA -0.545 57.426 58.000 -0.049 0.000 0.928 33 F CB 1.733 40.697 39.000 -0.060 0.000 1.189 33 F HN 0.569 nan 8.300 nan 0.000 0.465 34 E N 0.176 120.428 120.200 0.086 0.000 2.076 34 E HA -0.047 4.383 4.350 0.134 0.000 0.190 34 E C -0.155 176.459 176.600 0.025 0.000 0.979 34 E CA 0.978 57.393 56.400 0.025 0.000 0.807 34 E CB 0.299 29.994 29.700 -0.007 0.000 0.761 34 E HN 0.443 nan 8.360 nan 0.000 0.454 35 E N 0.743 120.972 120.200 0.049 0.000 2.649 35 E HA 0.352 4.783 4.350 0.134 0.000 0.310 35 E C -1.385 175.211 176.600 -0.007 0.000 1.036 35 E CA -0.245 56.159 56.400 0.006 0.000 0.772 35 E CB 0.987 30.685 29.700 -0.003 0.000 1.513 35 E HN 0.442 nan 8.360 nan 0.000 0.384 36 I N -0.254 120.284 120.570 -0.054 0.000 2.802 36 I HA 0.685 4.936 4.170 0.134 0.000 0.298 36 I C -0.598 175.423 176.117 -0.160 0.000 1.176 36 I CA -1.107 60.124 61.300 -0.115 0.000 1.025 36 I CB 2.441 40.321 38.000 -0.199 0.000 1.243 36 I HN 0.253 nan 8.210 nan 0.000 0.424 37 S N 6.060 121.669 115.700 -0.151 0.000 2.438 37 S HA 0.767 5.317 4.470 0.134 0.000 0.293 37 S C -0.684 173.786 174.600 -0.217 0.000 1.141 37 S CA -0.651 57.458 58.200 -0.151 0.000 1.080 37 S CB 0.930 64.080 63.200 -0.083 0.000 0.978 37 S HN 0.623 nan 8.310 nan 0.000 0.479 38 L N 4.170 125.200 121.223 -0.321 0.000 2.362 38 L HA 0.635 5.056 4.340 0.134 0.000 0.271 38 L C -2.026 174.756 176.870 -0.146 0.000 1.002 38 L CA -2.141 52.456 54.840 -0.405 0.000 0.818 38 L CB 2.198 43.682 42.059 -0.958 0.000 1.298 38 L HN 0.557 nan 8.230 nan 0.000 0.420 39 P HA 0.525 nan 4.420 nan 0.000 0.278 39 P C -0.101 177.343 177.300 0.241 0.000 1.266 39 P CA 0.049 63.213 63.100 0.107 0.000 0.807 39 P CB 1.587 33.317 31.700 0.049 0.000 1.094 40 G N 0.539 109.473 108.800 0.223 0.000 2.710 40 G HA2 -0.130 3.911 3.960 0.134 0.000 0.668 40 G HA3 -0.130 3.911 3.960 0.134 0.000 0.668 40 G C -0.751 174.287 174.900 0.231 0.000 1.320 40 G CA -0.828 44.396 45.100 0.208 0.000 0.860 40 G HN 0.744 nan 8.290 nan 0.000 0.538 41 R N -0.222 120.328 120.500 0.082 0.000 2.582 41 R HA 0.585 5.006 4.340 0.134 0.000 0.271 41 R C 0.452 176.667 176.300 -0.141 0.000 1.078 41 R CA 0.447 56.501 56.100 -0.077 0.000 1.127 41 R CB 0.651 30.879 30.300 -0.120 0.000 1.038 41 R HN 0.761 nan 8.270 nan 0.000 0.500 42 W N -0.029 121.052 121.300 -0.365 0.000 3.083 42 W HA 0.519 5.251 4.660 0.119 0.000 0.333 42 W C -1.426 174.920 176.519 -0.288 0.000 1.217 42 W CA -1.142 55.859 57.345 -0.574 0.000 1.170 42 W CB 0.799 29.603 29.460 -1.094 0.000 1.437 42 W HN 0.321 nan 8.180 nan 0.000 0.557 43 K N 2.829 123.277 120.400 0.080 0.000 2.292 43 K HA 0.379 4.779 4.320 0.134 0.000 0.257 43 K C -2.350 174.409 176.600 0.265 0.000 0.940 43 K CA -1.752 54.560 56.287 0.042 0.000 0.811 43 K CB 2.399 34.901 32.500 0.004 0.000 1.120 43 K HN 0.029 nan 8.250 nan 0.000 0.428 44 P HA 0.024 nan 4.420 nan 0.000 0.268 44 P C -1.034 176.364 177.300 0.163 0.000 1.205 44 P CA 0.040 63.328 63.100 0.313 0.000 0.771 44 P CB 0.888 32.728 31.700 0.233 0.000 0.858 45 K N 2.278 122.756 120.400 0.132 0.000 2.575 45 K HA 0.543 4.944 4.320 0.134 0.000 0.279 45 K C -1.257 175.383 176.600 0.066 0.000 0.969 45 K CA -0.754 55.586 56.287 0.088 0.000 0.868 45 K CB 1.746 34.294 32.500 0.079 0.000 1.457 45 K HN 0.406 nan 8.250 nan 0.000 0.426 46 M N 4.869 124.510 119.600 0.069 0.000 2.326 46 M HA 0.455 5.016 4.480 0.134 0.000 0.306 46 M C -0.452 175.884 176.300 0.061 0.000 1.054 46 M CA -0.944 54.396 55.300 0.067 0.000 0.922 46 M CB 1.638 34.330 32.600 0.153 0.000 1.632 46 M HN 0.578 nan 8.290 nan 0.000 0.436 47 I N -0.794 119.794 120.570 0.030 0.000 2.846 47 I HA 1.042 5.292 4.170 0.134 0.000 0.307 47 I C -0.258 175.887 176.117 0.046 0.000 1.053 47 I CA -0.786 60.534 61.300 0.033 0.000 1.050 47 I CB 2.282 40.288 38.000 0.011 0.000 1.239 47 I HN 0.665 nan 8.210 nan 0.000 0.439 48 G N 1.539 110.370 108.800 0.052 0.000 2.453 48 G HA2 0.754 4.795 3.960 0.134 0.000 0.323 48 G HA3 0.754 4.795 3.960 0.134 0.000 0.323 48 G C -0.747 174.173 174.900 0.034 0.000 1.198 48 G CA -0.591 44.548 45.100 0.065 0.000 0.959 48 G HN 1.089 nan 8.290 nan 0.000 0.482 49 G N -0.635 108.185 108.800 0.033 0.000 3.135 49 G HA2 0.469 4.510 3.960 0.134 0.000 0.278 49 G HA3 0.469 4.510 3.960 0.134 0.000 0.278 49 G C 1.050 175.961 174.900 0.018 0.000 1.302 49 G CA -0.117 44.992 45.100 0.014 0.000 0.880 49 G HN 0.989 nan 8.290 nan 0.000 0.574 50 I N -1.601 118.974 120.570 0.008 0.000 2.546 50 I HA 0.161 4.412 4.170 0.134 0.000 0.255 50 I C 2.059 178.186 176.117 0.016 0.000 1.163 50 I CA 1.531 62.835 61.300 0.008 0.000 1.457 50 I CB -0.266 37.733 38.000 -0.002 0.000 1.092 50 I HN 0.433 nan 8.210 nan 0.000 0.434 51 G N 0.690 109.503 108.800 0.020 0.000 2.426 51 G HA2 0.446 4.486 3.960 0.134 0.000 0.214 51 G HA3 0.446 4.486 3.960 0.134 0.000 0.214 51 G C 0.746 175.682 174.900 0.060 0.000 1.156 51 G CA 0.718 45.837 45.100 0.031 0.000 0.802 51 G HN 0.748 nan 8.290 nan 0.000 0.534 52 G N -0.913 107.936 108.800 0.083 0.000 2.455 52 G HA2 0.385 4.425 3.960 0.134 0.000 0.223 52 G HA3 0.385 4.425 3.960 0.134 0.000 0.223 52 G C -0.689 174.342 174.900 0.217 0.000 1.226 52 G CA -0.394 44.799 45.100 0.155 0.000 0.948 52 G HN 0.706 nan 8.290 nan 0.000 0.478 53 F N -0.310 119.640 119.950 0.001 0.000 2.380 53 F HA 0.889 5.426 4.527 0.017 0.000 0.319 53 F C -0.352 175.450 175.800 0.003 0.000 1.113 53 F CA -1.238 56.764 58.000 0.003 0.000 1.056 53 F CB 1.980 40.984 39.000 0.007 0.000 1.289 53 F HN 0.461 nan 8.300 nan 0.000 0.515 54 V N 2.006 121.613 119.914 -0.512 0.000 2.789 54 V HA 0.196 4.397 4.120 0.134 0.000 0.300 54 V C -0.917 174.942 176.094 -0.391 0.000 1.184 54 V CA -1.184 60.753 62.300 -0.606 0.000 0.930 54 V CB 1.938 33.594 31.823 -0.278 0.000 1.041 54 V HN 0.680 nan 8.190 nan 0.000 0.430 55 K N 3.706 123.866 120.400 -0.401 0.000 2.312 55 K HA 0.588 4.988 4.320 0.134 0.000 0.287 55 K C -0.277 176.251 176.600 -0.120 0.000 1.062 55 K CA 0.080 56.270 56.287 -0.163 0.000 0.934 55 K CB 1.544 33.982 32.500 -0.103 0.000 1.027 55 K HN 0.712 nan 8.250 nan 0.000 0.478 56 V N 0.732 120.609 119.914 -0.062 0.000 3.155 56 V HA 0.633 4.833 4.120 0.134 0.000 0.313 56 V C -0.422 175.639 176.094 -0.056 0.000 1.162 56 V CA -1.282 60.979 62.300 -0.066 0.000 1.048 56 V CB 2.153 33.958 31.823 -0.029 0.000 1.092 56 V HN 0.615 nan 8.190 nan 0.000 0.447 57 R N 1.274 121.709 120.500 -0.107 0.000 2.445 57 R HA 0.527 4.947 4.340 0.134 0.000 0.308 57 R C -0.926 175.410 176.300 0.061 0.000 0.961 57 R CA -0.486 55.524 56.100 -0.150 0.000 0.862 57 R CB 2.121 32.017 30.300 -0.673 0.000 1.144 57 R HN 0.906 nan 8.270 nan 0.000 0.447 58 Q N 2.779 122.641 119.800 0.104 0.000 2.290 58 Q HA 0.288 4.709 4.340 0.134 0.000 0.259 58 Q C -1.529 174.493 176.000 0.038 0.000 0.941 58 Q CA -0.488 55.386 55.803 0.118 0.000 0.912 58 Q CB 0.926 29.724 28.738 0.099 0.000 1.244 58 Q HN 0.511 nan 8.270 nan 0.000 0.441 59 Y N 2.154 122.519 120.300 0.109 0.000 2.391 59 Y HA 0.353 4.983 4.550 0.134 0.000 0.341 59 Y C -0.372 175.567 175.900 0.065 0.000 0.965 59 Y CA -0.830 57.330 58.100 0.100 0.000 1.067 59 Y CB 1.777 40.277 38.460 0.066 0.000 1.199 59 Y HN 0.602 nan 8.280 nan 0.000 0.450 60 D N 1.824 122.337 120.400 0.188 0.000 2.384 60 D HA 0.227 4.947 4.640 0.134 0.000 0.250 60 D C -0.533 175.830 176.300 0.105 0.000 1.029 60 D CA -0.521 53.551 54.000 0.119 0.000 0.990 60 D CB 1.264 42.110 40.800 0.077 0.000 1.175 60 D HN 0.585 nan 8.370 nan 0.000 0.532 61 Q N -0.089 119.754 119.800 0.072 0.000 2.439 61 Q HA -0.193 4.227 4.340 0.134 0.000 0.325 61 Q C -0.572 175.457 176.000 0.049 0.000 1.372 61 Q CA 0.495 56.330 55.803 0.053 0.000 0.909 61 Q CB -1.486 27.280 28.738 0.047 0.000 1.167 61 Q HN 0.415 nan 8.270 nan 0.000 0.418 62 I N 2.132 122.728 120.570 0.043 0.000 2.330 62 I HA 0.302 4.552 4.170 0.134 0.000 0.289 62 I C -1.786 174.328 176.117 -0.006 0.000 1.001 62 I CA -2.371 58.935 61.300 0.011 0.000 1.193 62 I CB 1.241 39.233 38.000 -0.013 0.000 1.345 62 I HN -0.080 nan 8.210 nan 0.000 0.461 63 P HA 0.233 nan 4.420 nan 0.000 0.276 63 P C -0.810 176.471 177.300 -0.031 0.000 1.253 63 P CA 0.046 63.139 63.100 -0.012 0.000 0.766 63 P CB 1.676 33.371 31.700 -0.009 0.000 0.845 64 I N 1.659 122.220 120.570 -0.015 0.000 2.545 64 I HA 0.323 4.573 4.170 0.134 0.000 0.292 64 I C -0.575 175.549 176.117 0.011 0.000 1.040 64 I CA -1.150 60.136 61.300 -0.022 0.000 1.068 64 I CB 2.500 40.491 38.000 -0.015 0.000 1.251 64 I HN 0.199 nan 8.210 nan 0.000 0.424 65 E N 7.687 127.890 120.200 0.006 0.000 2.035 65 E HA 0.332 4.763 4.350 0.134 0.000 0.271 65 E C -1.000 175.626 176.600 0.044 0.000 0.953 65 E CA -0.703 55.711 56.400 0.023 0.000 0.777 65 E CB 0.759 30.458 29.700 -0.001 0.000 1.104 65 E HN 0.397 nan 8.360 nan 0.000 0.408 66 I N 3.695 124.315 120.570 0.082 0.000 2.325 66 I HA 0.010 4.261 4.170 0.134 0.000 0.291 66 I C 0.869 177.049 176.117 0.104 0.000 1.019 66 I CA -0.496 60.867 61.300 0.105 0.000 1.302 66 I CB 0.506 38.583 38.000 0.128 0.000 1.401 66 I HN 0.743 nan 8.210 nan 0.000 0.485 67 C N 6.108 125.443 119.300 0.059 0.000 3.860 67 C HA -0.219 4.322 4.460 0.134 0.000 0.292 67 C C 1.565 176.480 174.990 -0.125 0.000 1.445 67 C CA 0.991 60.018 59.018 0.015 0.000 2.040 67 C CB -2.340 25.446 27.740 0.075 0.000 1.314 67 C HN 1.317 nan 8.230 nan 0.000 0.678 68 G N -0.010 108.704 108.800 -0.143 0.000 2.157 68 G HA2 -0.170 3.870 3.960 0.134 0.000 0.239 68 G HA3 -0.170 3.870 3.960 0.134 0.000 0.239 68 G C -0.191 174.482 174.900 -0.378 0.000 0.982 68 G CA 0.455 45.400 45.100 -0.260 0.000 0.650 68 G HN 0.983 nan 8.290 nan 0.000 0.527 69 H N 0.375 119.452 119.070 0.012 0.000 2.495 69 H HA 0.422 5.058 4.556 0.134 0.000 0.348 69 H C -0.017 175.317 175.328 0.010 0.000 1.113 69 H CA -0.452 55.603 56.048 0.011 0.000 1.195 69 H CB 1.331 31.101 29.762 0.014 0.000 1.521 69 H HN 0.216 nan 8.280 nan 0.000 0.509 70 K N 2.606 123.082 120.400 0.126 0.000 2.262 70 K HA 0.450 4.850 4.320 0.134 0.000 0.282 70 K C -0.578 176.061 176.600 0.065 0.000 1.066 70 K CA -0.421 55.907 56.287 0.069 0.000 0.901 70 K CB 1.318 33.844 32.500 0.043 0.000 1.089 70 K HN 0.156 nan 8.250 nan 0.000 0.476 71 V N 4.229 124.174 119.914 0.053 0.000 2.962 71 V HA 0.506 4.706 4.120 0.134 0.000 0.313 71 V C -0.661 175.451 176.094 0.030 0.000 1.099 71 V CA -1.059 61.266 62.300 0.042 0.000 0.971 71 V CB 2.340 34.191 31.823 0.048 0.000 1.028 71 V HN 0.709 nan 8.190 nan 0.000 0.430 72 I N 1.580 122.167 120.570 0.028 0.000 2.545 72 I HA 0.910 5.160 4.170 0.134 0.000 0.292 72 I C 0.012 176.148 176.117 0.032 0.000 1.040 72 I CA 0.149 61.464 61.300 0.025 0.000 1.068 72 I CB 1.857 39.870 38.000 0.022 0.000 1.251 72 I HN 0.842 nan 8.210 nan 0.000 0.424 73 G N 3.532 112.354 108.800 0.037 0.000 2.441 73 G HA2 0.253 4.293 3.960 0.134 0.000 0.294 73 G HA3 0.253 4.293 3.960 0.134 0.000 0.294 73 G C -1.357 173.580 174.900 0.061 0.000 1.393 73 G CA -0.619 44.509 45.100 0.047 0.000 0.796 73 G HN 0.450 nan 8.290 nan 0.000 0.494 74 T N 0.446 115.042 114.554 0.070 0.000 2.834 74 T HA 0.459 4.889 4.350 0.134 0.000 0.298 74 T C 0.016 174.780 174.700 0.107 0.000 0.966 74 T CA 0.105 62.261 62.100 0.093 0.000 1.141 74 T CB 1.119 70.037 68.868 0.083 0.000 0.905 74 T HN 0.535 nan 8.240 nan 0.000 0.535 75 V N 5.216 125.211 119.914 0.135 0.000 2.540 75 V HA 0.443 4.643 4.120 0.134 0.000 0.302 75 V C -0.151 176.056 176.094 0.189 0.000 1.035 75 V CA -0.889 61.496 62.300 0.141 0.000 0.873 75 V CB 1.756 33.608 31.823 0.049 0.000 0.992 75 V HN 0.721 nan 8.190 nan 0.000 0.428 76 L N 5.084 126.415 121.223 0.179 0.000 2.295 76 L HA 0.666 5.086 4.340 0.134 0.000 0.285 76 L C -0.761 176.199 176.870 0.149 0.000 1.035 76 L CA -0.731 54.203 54.840 0.156 0.000 0.806 76 L CB 1.873 43.992 42.059 0.099 0.000 1.214 76 L HN 0.353 nan 8.230 nan 0.000 0.426 77 V N 2.317 122.298 119.914 0.112 0.000 2.444 77 V HA 0.915 5.116 4.120 0.134 0.000 0.294 77 V C 0.301 176.382 176.094 -0.021 0.000 1.022 77 V CA -0.340 61.990 62.300 0.051 0.000 0.850 77 V CB 1.225 33.041 31.823 -0.012 0.000 0.992 77 V HN 0.969 nan 8.190 nan 0.000 0.426 78 G N 4.889 113.675 108.800 -0.024 0.000 2.495 78 G HA2 0.569 4.610 3.960 0.134 0.000 0.294 78 G HA3 0.569 4.610 3.960 0.134 0.000 0.294 78 G C -3.384 171.480 174.900 -0.059 0.000 1.397 78 G CA -0.917 44.144 45.100 -0.066 0.000 0.790 78 G HN 0.427 nan 8.290 nan 0.000 0.486 79 P HA 0.275 nan 4.420 nan 0.000 0.261 79 P C -0.449 176.809 177.300 -0.069 0.000 1.203 79 P CA 0.796 63.853 63.100 -0.071 0.000 0.767 79 P CB 0.980 32.629 31.700 -0.086 0.000 0.785 80 T N 4.222 118.742 114.554 -0.057 0.000 3.193 80 T HA 0.384 4.814 4.350 0.134 0.000 0.332 80 T C -2.296 172.370 174.700 -0.056 0.000 1.208 80 T CA -1.510 60.553 62.100 -0.062 0.000 1.080 80 T CB 1.614 70.438 68.868 -0.074 0.000 1.180 80 T HN 0.144 nan 8.240 nan 0.000 0.469 81 P HA 0.379 nan 4.420 nan 0.000 0.249 81 P C -0.216 177.051 177.300 -0.055 0.000 1.241 81 P CA -0.043 63.030 63.100 -0.045 0.000 0.781 81 P CB 0.104 31.782 31.700 -0.037 0.000 1.088 82 A N 0.034 122.808 122.820 -0.077 0.000 2.540 82 A HA 0.447 4.847 4.320 0.134 0.000 0.297 82 A C -0.795 176.691 177.584 -0.164 0.000 1.056 82 A CA -0.704 51.273 52.037 -0.100 0.000 0.700 82 A CB 0.788 19.737 19.000 -0.085 0.000 1.280 82 A HN -0.148 nan 8.150 nan 0.000 0.398 83 N N 0.614 119.180 118.700 -0.224 0.000 2.497 83 N HA 0.453 5.274 4.740 0.134 0.000 0.271 83 N C -0.761 174.498 175.510 -0.419 0.000 1.142 83 N CA 0.144 52.921 53.050 -0.455 0.000 0.965 83 N CB 1.640 39.782 38.487 -0.576 0.000 1.077 83 N HN 0.383 nan 8.380 nan 0.000 0.462 84 V N 3.413 123.044 119.914 -0.471 0.000 2.656 84 V HA 0.452 4.653 4.120 0.134 0.000 0.307 84 V C 0.064 176.018 176.094 -0.233 0.000 1.051 84 V CA -0.710 61.423 62.300 -0.278 0.000 0.893 84 V CB 1.968 33.692 31.823 -0.165 0.000 0.999 84 V HN 0.466 nan 8.190 nan 0.000 0.426 85 I N 4.020 124.516 120.570 -0.124 0.000 2.328 85 I HA 0.541 4.792 4.170 0.134 0.000 0.287 85 I C 0.953 177.061 176.117 -0.015 0.000 1.012 85 I CA -0.032 61.251 61.300 -0.028 0.000 1.195 85 I CB 1.520 39.528 38.000 0.012 0.000 1.350 85 I HN 0.743 nan 8.210 nan 0.000 0.464 86 G N 4.841 113.643 108.800 0.003 0.000 2.525 86 G HA2 0.291 4.331 3.960 0.134 0.000 0.287 86 G HA3 0.291 4.331 3.960 0.134 0.000 0.287 86 G C 0.705 175.612 174.900 0.011 0.000 1.350 86 G CA -0.520 44.582 45.100 0.003 0.000 1.039 86 G HN 0.619 nan 8.290 nan 0.000 0.513 87 R N 0.205 120.710 120.500 0.009 0.000 2.237 87 R HA -0.094 4.326 4.340 0.134 0.000 0.219 87 R C 2.163 178.473 176.300 0.016 0.000 1.080 87 R CA 1.097 57.203 56.100 0.010 0.000 0.995 87 R CB -0.086 30.219 30.300 0.008 0.000 0.875 87 R HN 0.665 nan 8.270 nan 0.000 0.462 88 N N 0.996 119.710 118.700 0.023 0.000 2.309 88 N HA -0.158 4.662 4.740 0.134 0.000 0.182 88 N C 1.463 176.992 175.510 0.031 0.000 1.018 88 N CA 1.253 54.320 53.050 0.028 0.000 0.876 88 N CB -0.084 38.425 38.487 0.036 0.000 0.972 88 N HN 0.292 nan 8.380 nan 0.000 0.434 89 L N -0.578 120.666 121.223 0.034 0.000 2.500 89 L HA 0.279 4.700 4.340 0.134 0.000 0.219 89 L C 2.454 179.340 176.870 0.025 0.000 1.057 89 L CA 0.036 54.899 54.840 0.038 0.000 0.854 89 L CB -0.108 41.986 42.059 0.058 0.000 1.078 89 L HN -0.027 nan 8.230 nan 0.000 0.480 90 M N 0.137 119.749 119.600 0.020 0.000 2.279 90 M HA -0.151 4.410 4.480 0.134 0.000 0.264 90 M C 2.236 178.537 176.300 0.000 0.000 1.062 90 M CA 2.080 57.386 55.300 0.010 0.000 1.099 90 M CB -0.439 32.166 32.600 0.008 0.000 1.394 90 M HN 0.393 nan 8.290 nan 0.000 0.426 91 T N -2.576 111.980 114.554 0.003 0.000 3.023 91 T HA -0.085 4.345 4.350 0.134 0.000 0.266 91 T C 1.570 176.264 174.700 -0.009 0.000 1.093 91 T CA 0.717 62.816 62.100 -0.002 0.000 1.129 91 T CB -0.232 68.638 68.868 0.004 0.000 0.899 91 T HN 0.463 nan 8.240 nan 0.000 0.491 92 Q N 0.865 120.661 119.800 -0.006 0.000 2.311 92 Q HA 0.183 4.603 4.340 0.134 0.000 0.203 92 Q C 2.062 178.038 176.000 -0.039 0.000 0.954 92 Q CA 0.956 56.752 55.803 -0.011 0.000 0.885 92 Q CB -0.292 28.449 28.738 0.005 0.000 0.963 92 Q HN 0.827 nan 8.270 nan 0.000 0.471 93 I N -4.532 116.005 120.570 -0.054 0.000 3.941 93 I HA 0.431 4.681 4.170 0.134 0.000 0.335 93 I C 0.729 176.770 176.117 -0.126 0.000 1.402 93 I CA 0.202 61.424 61.300 -0.130 0.000 1.112 93 I CB 0.143 38.068 38.000 -0.125 0.000 1.043 93 I HN 0.082 nan 8.210 nan 0.000 0.395 94 G N 1.588 110.346 108.800 -0.070 0.000 2.198 94 G HA2 -0.261 3.779 3.960 0.134 0.000 0.260 94 G HA3 -0.261 3.779 3.960 0.134 0.000 0.260 94 G C 0.216 175.096 174.900 -0.033 0.000 1.025 94 G CA 0.061 45.131 45.100 -0.050 0.000 0.769 94 G HN 0.547 nan 8.290 nan 0.000 0.507 95 C N 1.245 120.531 119.300 -0.023 0.000 2.637 95 C HA 0.678 5.218 4.460 0.134 0.000 0.418 95 C C 1.134 176.125 174.990 0.003 0.000 1.319 95 C CA 0.700 59.714 59.018 -0.007 0.000 1.949 95 C CB -0.199 27.541 27.740 -0.001 0.000 2.639 95 C HN 0.967 nan 8.230 nan 0.000 0.594 96 T N 2.233 116.794 114.554 0.011 0.000 2.909 96 T HA 0.611 5.042 4.350 0.134 0.000 0.299 96 T C -0.834 173.889 174.700 0.037 0.000 1.073 96 T CA -0.763 61.350 62.100 0.022 0.000 0.999 96 T CB 0.756 69.636 68.868 0.020 0.000 1.098 96 T HN 0.480 nan 8.240 nan 0.000 0.477 97 L N 2.301 123.558 121.223 0.056 0.000 2.399 97 L HA 0.586 5.006 4.340 0.134 0.000 0.266 97 L C 0.063 177.017 176.870 0.141 0.000 1.114 97 L CA -0.872 54.020 54.840 0.086 0.000 0.804 97 L CB 0.906 43.019 42.059 0.090 0.000 1.146 97 L HN 0.731 nan 8.230 nan 0.000 0.451 98 N N 2.715 121.526 118.700 0.185 0.000 2.324 98 N HA 0.611 5.431 4.740 0.134 0.000 0.285 98 N C -1.312 174.398 175.510 0.333 0.000 1.076 98 N CA -0.276 52.891 53.050 0.195 0.000 0.864 98 N CB 2.881 41.421 38.487 0.089 0.000 1.632 98 N HN 0.446 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.947 119.950 -0.006 0.000 2.286 99 F HA 0.000 4.608 4.527 0.135 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574