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 2qoy_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 K N -0.288 120.118 120.400 0.010 0.000 7.156 2 K HA -0.180 4.140 4.320 -0.000 0.000 0.723 2 K C 0.418 177.021 176.600 0.005 0.000 2.501 2 K CA 0.945 57.235 56.287 0.006 0.000 1.807 2 K CB -0.341 32.161 32.500 0.003 0.000 1.947 2 K HN 0.667 nan 8.250 nan 0.000 0.300 3 Q N 2.256 122.058 119.800 0.004 0.000 1.993 3 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 3 Q C 2.019 178.019 176.000 0.000 0.000 0.984 3 Q CA 2.769 58.574 55.803 0.003 0.000 0.837 3 Q CB -0.122 28.617 28.738 0.002 0.000 0.902 3 Q HN 0.786 nan 8.270 nan 0.000 0.423 4 S N -0.088 115.612 115.700 -0.001 0.000 2.392 4 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 4 S C 1.939 176.536 174.600 -0.005 0.000 1.041 4 S CA 1.805 60.003 58.200 -0.004 0.000 1.100 4 S CB -0.767 62.431 63.200 -0.004 0.000 1.029 4 S HN 0.341 nan 8.310 nan 0.000 0.424 5 M N 1.998 121.595 119.600 -0.005 0.000 2.108 5 M HA -0.107 4.373 4.480 -0.000 0.000 0.257 5 M C 2.205 178.501 176.300 -0.007 0.000 1.071 5 M CA 1.690 56.985 55.300 -0.008 0.000 1.093 5 M CB -1.291 31.304 32.600 -0.008 0.000 1.345 5 M HN 0.463 nan 8.290 nan 0.000 0.403 6 K N -0.575 119.823 120.400 -0.002 0.000 2.044 6 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 6 K C 1.974 178.573 176.600 -0.002 0.000 1.049 6 K CA 1.698 57.986 56.287 0.001 0.000 0.927 6 K CB -0.275 32.229 32.500 0.006 0.000 0.713 6 K HN 0.363 nan 8.250 nan 0.000 0.443 7 A N 1.508 124.326 122.820 -0.004 0.000 1.933 7 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 7 A C 1.978 179.555 177.584 -0.012 0.000 1.175 7 A CA 1.029 53.062 52.037 -0.008 0.000 0.628 7 A CB -0.318 18.678 19.000 -0.008 0.000 0.814 7 A HN 0.150 nan 8.150 nan 0.000 0.444 8 R N -0.321 120.171 120.500 -0.013 0.000 2.119 8 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 8 R C 2.000 178.288 176.300 -0.021 0.000 1.146 8 R CA 1.890 57.979 56.100 -0.018 0.000 0.962 8 R CB -0.515 29.774 30.300 -0.018 0.000 0.863 8 R HN 0.675 nan 8.270 nan 0.000 0.442 9 E N 0.312 120.502 120.200 -0.017 0.000 2.152 9 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 9 E C 1.951 178.541 176.600 -0.016 0.000 0.983 9 E CA 0.622 57.012 56.400 -0.017 0.000 0.818 9 E CB -0.070 29.624 29.700 -0.010 0.000 0.758 9 E HN 0.031 nan 8.360 nan 0.000 0.467 10 V N 1.392 121.298 119.914 -0.013 0.000 2.278 10 V HA -0.379 3.741 4.120 -0.000 0.000 0.251 10 V C 2.134 178.213 176.094 -0.024 0.000 1.062 10 V CA 2.416 64.707 62.300 -0.014 0.000 1.038 10 V CB -0.577 31.238 31.823 -0.013 0.000 0.646 10 V HN 0.305 nan 8.190 nan 0.000 0.447 11 K N 0.049 120.431 120.400 -0.030 0.000 2.000 11 K HA -0.250 4.070 4.320 -0.000 0.000 0.218 11 K C 2.310 178.881 176.600 -0.048 0.000 1.053 11 K CA 2.055 58.316 56.287 -0.043 0.000 0.946 11 K CB -0.432 32.041 32.500 -0.044 0.000 0.723 11 K HN 0.390 nan 8.250 nan 0.000 0.446 12 R N 0.790 121.264 120.500 -0.043 0.000 2.103 12 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 12 R C 2.383 178.664 176.300 -0.032 0.000 1.142 12 R CA 1.602 57.676 56.100 -0.043 0.000 0.960 12 R CB -0.779 29.498 30.300 -0.038 0.000 0.858 12 R HN 0.053 nan 8.270 nan 0.000 0.439 13 V N 0.806 120.707 119.914 -0.022 0.000 2.324 13 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 13 V C 2.334 178.419 176.094 -0.015 0.000 1.060 13 V CA 2.179 64.473 62.300 -0.011 0.000 1.042 13 V CB -0.685 31.135 31.823 -0.005 0.000 0.650 13 V HN 0.475 nan 8.190 nan 0.000 0.450 14 A N -0.665 122.137 122.820 -0.030 0.000 1.887 14 A HA 0.089 4.409 4.320 -0.000 0.000 0.210 14 A C 2.128 179.677 177.584 -0.059 0.000 1.221 14 A CA 0.842 52.855 52.037 -0.040 0.000 0.635 14 A CB -0.447 18.522 19.000 -0.051 0.000 0.881 14 A HN 0.403 nan 8.150 nan 0.000 0.456 15 L N -0.045 121.129 121.223 -0.081 0.000 1.991 15 L HA -0.338 4.002 4.340 -0.000 0.000 0.221 15 L C 3.084 179.909 176.870 -0.074 0.000 1.079 15 L CA 1.757 56.529 54.840 -0.114 0.000 0.778 15 L CB -0.761 41.229 42.059 -0.116 0.000 0.893 15 L HN 0.446 nan 8.230 nan 0.000 0.437 16 A N -0.042 122.754 122.820 -0.041 0.000 1.883 16 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 16 A C 1.734 179.363 177.584 0.075 0.000 1.186 16 A CA 2.223 54.272 52.037 0.020 0.000 0.624 16 A CB -0.710 18.305 19.000 0.025 0.000 0.822 16 A HN 0.474 nan 8.150 nan 0.000 0.444 17 D N -0.759 119.665 120.400 0.039 0.000 2.363 17 D HA 0.063 4.703 4.640 -0.000 0.000 0.226 17 D C 1.549 177.878 176.300 0.048 0.000 1.020 17 D CA 0.721 54.750 54.000 0.048 0.000 0.892 17 D CB 0.192 41.008 40.800 0.026 0.000 0.900 17 D HN 0.534 nan 8.370 nan 0.000 0.531 18 K N -0.742 119.679 120.400 0.034 0.000 2.530 18 K HA 0.132 4.452 4.320 -0.000 0.000 0.218 18 K C 1.694 178.387 176.600 0.156 0.000 1.064 18 K CA -0.116 56.181 56.287 0.017 0.000 1.084 18 K CB -0.280 32.138 32.500 -0.137 0.000 1.392 18 K HN 0.041 nan 8.250 nan 0.000 0.465 19 Y N 0.271 120.616 120.300 0.076 0.000 2.034 19 Y HA -0.258 4.292 4.550 -0.000 0.000 0.269 19 Y C 2.284 178.343 175.900 0.265 0.000 1.125 19 Y CA 0.692 58.876 58.100 0.140 0.000 1.097 19 Y CB -0.228 38.303 38.460 0.117 0.000 0.978 19 Y HN 0.082 nan 8.280 nan 0.000 0.480 20 F N 0.015 120.084 119.950 0.197 0.000 2.529 20 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 20 F C 2.278 178.118 175.800 0.067 0.000 1.114 20 F CA 0.401 58.459 58.000 0.098 0.000 1.467 20 F CB -1.358 37.687 39.000 0.075 0.000 1.096 20 F HN 0.059 nan 8.300 nan 0.000 0.586 21 A N -0.069 122.897 122.820 0.243 0.000 1.917 21 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 21 A C 2.074 179.709 177.584 0.086 0.000 1.182 21 A CA 2.102 54.220 52.037 0.135 0.000 0.633 21 A CB -0.307 18.758 19.000 0.108 0.000 0.819 21 A HN 0.416 nan 8.150 nan 0.000 0.448 22 K N -2.724 117.726 120.400 0.085 0.000 2.554 22 K HA 0.200 4.520 4.320 -0.000 0.000 0.211 22 K C 1.326 177.931 176.600 0.009 0.000 1.226 22 K CA -0.147 56.161 56.287 0.035 0.000 1.025 22 K CB 0.769 33.292 32.500 0.037 0.000 1.021 22 K HN 0.289 nan 8.250 nan 0.000 0.600 23 R N 0.269 120.784 120.500 0.024 0.000 2.237 23 R HA 0.206 4.546 4.340 -0.000 0.000 0.195 23 R C 1.744 177.931 176.300 -0.188 0.000 0.956 23 R CA 0.653 56.736 56.100 -0.029 0.000 1.029 23 R CB 0.289 30.616 30.300 0.046 0.000 0.972 23 R HN 0.000 nan 8.270 nan 0.000 0.493 24 A N 1.480 124.095 122.820 -0.342 0.000 2.251 24 A HA -0.012 4.308 4.320 -0.000 0.000 0.209 24 A C 1.398 178.784 177.584 -0.330 0.000 1.187 24 A CA 0.406 52.033 52.037 -0.683 0.000 0.823 24 A CB 0.058 18.369 19.000 -1.148 0.000 0.846 24 A HN 0.118 nan 8.150 nan 0.000 0.486 25 E N 0.704 120.796 120.200 -0.180 0.000 2.274 25 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 25 E C 1.957 178.499 176.600 -0.097 0.000 0.996 25 E CA 0.997 57.332 56.400 -0.107 0.000 0.840 25 E CB -0.742 28.922 29.700 -0.062 0.000 0.772 25 E HN 0.864 nan 8.360 nan 0.000 0.491 26 L N 0.587 121.743 121.223 -0.112 0.000 2.270 26 L HA -0.216 4.124 4.340 -0.000 0.000 0.217 26 L C 2.198 179.029 176.870 -0.064 0.000 1.107 26 L CA 1.774 56.566 54.840 -0.080 0.000 0.772 26 L CB -0.792 41.219 42.059 -0.080 0.000 0.902 26 L HN -0.013 nan 8.230 nan 0.000 0.439 27 K N 2.028 122.378 120.400 -0.084 0.000 1.977 27 K HA -0.128 4.192 4.320 -0.000 0.000 0.218 27 K C 1.960 178.540 176.600 -0.033 0.000 1.051 27 K CA 1.603 57.856 56.287 -0.056 0.000 0.953 27 K CB -0.963 31.496 32.500 -0.069 0.000 0.727 27 K HN 0.300 nan 8.250 nan 0.000 0.445 28 A N 0.659 123.458 122.820 -0.036 0.000 2.264 28 A HA 0.083 4.403 4.320 -0.000 0.000 0.207 28 A C 1.604 179.175 177.584 -0.022 0.000 1.196 28 A CA 0.659 52.682 52.037 -0.023 0.000 0.778 28 A CB -0.763 18.224 19.000 -0.023 0.000 0.779 28 A HN 0.412 nan 8.150 nan 0.000 0.483 29 I N -1.663 118.891 120.570 -0.027 0.000 4.049 29 I HA 0.084 4.254 4.170 -0.000 0.000 0.237 29 I C 1.959 178.064 176.117 -0.021 0.000 1.076 29 I CA 0.107 61.391 61.300 -0.027 0.000 1.610 29 I CB -0.334 37.644 38.000 -0.036 0.000 1.544 29 I HN 0.179 nan 8.210 nan 0.000 0.458 30 I N 0.407 120.965 120.570 -0.019 0.000 2.130 30 I HA -0.146 4.024 4.170 -0.000 0.000 0.232 30 I C 1.987 178.124 176.117 0.034 0.000 1.064 30 I CA 1.189 62.487 61.300 -0.003 0.000 1.338 30 I CB -0.563 37.440 38.000 0.004 0.000 1.084 30 I HN 0.070 nan 8.210 nan 0.000 0.404 31 S N 0.863 116.589 115.700 0.044 0.000 2.805 31 S HA -0.101 4.369 4.470 -0.000 0.000 0.230 31 S C 1.033 175.651 174.600 0.029 0.000 0.968 31 S CA 0.253 58.485 58.200 0.055 0.000 0.976 31 S CB -0.835 62.390 63.200 0.041 0.000 0.787 31 S HN 0.363 nan 8.310 nan 0.000 0.533 32 D N 1.502 121.912 120.400 0.018 0.000 1.966 32 D HA -0.033 4.607 4.640 -0.000 0.000 0.256 32 D C 0.153 176.463 176.300 0.016 0.000 0.991 32 D CA 1.013 55.019 54.000 0.008 0.000 0.928 32 D CB 0.184 40.983 40.800 -0.001 0.000 1.166 32 D HN 0.102 nan 8.370 nan 0.000 0.469 33 V N 1.555 121.478 119.914 0.015 0.000 2.443 33 V HA 0.389 4.509 4.120 -0.000 0.000 0.272 33 V C -0.455 175.651 176.094 0.020 0.000 1.002 33 V CA -0.344 61.967 62.300 0.018 0.000 0.840 33 V CB 0.484 32.313 31.823 0.010 0.000 1.042 33 V HN 0.697 nan 8.190 nan 0.000 0.446 34 N N 2.881 121.602 118.700 0.036 0.000 3.337 34 N HA 0.649 5.389 4.740 -0.000 0.000 0.344 34 N C -0.374 175.182 175.510 0.077 0.000 1.370 34 N CA -0.288 52.785 53.050 0.039 0.000 0.852 34 N CB 1.186 39.683 38.487 0.017 0.000 1.925 34 N HN 0.515 nan 8.380 nan 0.000 0.419 41 W N 4.190 125.481 121.300 -0.014 0.000 2.761 41 W HA 0.313 4.973 4.660 -0.000 0.000 0.340 41 W C 0.145 176.657 176.519 -0.012 0.000 1.072 41 W CA -0.698 56.639 57.345 -0.013 0.000 1.215 41 W CB 1.782 31.233 29.460 -0.015 0.000 1.420 41 W HN 0.434 nan 8.180 nan 0.000 0.519 42 N N 2.126 120.415 118.700 -0.685 0.000 2.109 42 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 42 N C 1.760 177.092 175.510 -0.296 0.000 1.034 42 N CA 2.026 54.794 53.050 -0.469 0.000 0.846 42 N CB -0.180 37.972 38.487 -0.558 0.000 1.010 42 N HN 0.579 nan 8.380 nan 0.000 0.425 43 A N 1.228 123.830 122.820 -0.364 0.000 1.884 43 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 43 A C 2.511 180.146 177.584 0.084 0.000 1.197 43 A CA 2.158 54.188 52.037 -0.011 0.000 0.637 43 A CB -1.150 17.991 19.000 0.234 0.000 0.827 43 A HN 0.183 nan 8.150 nan 0.000 0.450 44 V N -0.101 119.930 119.914 0.194 0.000 2.363 44 V HA -0.342 3.778 4.120 -0.000 0.000 0.254 44 V C 2.497 178.625 176.094 0.057 0.000 1.074 44 V CA 2.256 64.635 62.300 0.131 0.000 1.069 44 V CB -1.021 30.895 31.823 0.154 0.000 0.659 44 V HN 0.630 nan 8.190 nan 0.000 0.455 45 L N 0.544 121.784 121.223 0.029 0.000 2.017 45 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 45 L C 2.672 179.551 176.870 0.015 0.000 1.073 45 L CA 2.135 56.981 54.840 0.010 0.000 0.745 45 L CB -0.370 41.679 42.059 -0.018 0.000 0.894 45 L HN 0.419 nan 8.230 nan 0.000 0.432 46 K N -0.938 119.465 120.400 0.006 0.000 2.365 46 K HA -0.087 4.233 4.320 -0.000 0.000 0.197 46 K C 1.966 178.584 176.600 0.031 0.000 1.042 46 K CA 0.729 57.023 56.287 0.012 0.000 0.987 46 K CB -0.377 32.119 32.500 -0.006 0.000 0.779 46 K HN 0.192 nan 8.250 nan 0.000 0.484 47 L N 3.079 124.326 121.223 0.040 0.000 1.956 47 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 47 L C 1.319 178.227 176.870 0.062 0.000 1.073 47 L CA 1.923 56.791 54.840 0.046 0.000 0.762 47 L CB -0.905 41.184 42.059 0.049 0.000 0.889 47 L HN 0.363 nan 8.230 nan 0.000 0.433 48 Q N -0.273 119.579 119.800 0.086 0.000 2.800 48 Q HA 0.113 4.453 4.340 -0.000 0.000 0.261 48 Q C -0.700 175.396 176.000 0.160 0.000 1.093 48 Q CA 0.457 56.370 55.803 0.183 0.000 0.943 48 Q CB -1.056 27.807 28.738 0.209 0.000 1.591 48 Q HN 0.363 nan 8.270 nan 0.000 0.429 49 T N 1.846 116.456 114.554 0.094 0.000 3.410 49 T HA 0.435 4.785 4.350 -0.000 0.000 0.328 49 T C 0.161 174.885 174.700 0.041 0.000 1.567 49 T CA -0.497 61.639 62.100 0.061 0.000 1.626 49 T CB -0.014 68.878 68.868 0.040 0.000 0.939 49 T HN 0.629 nan 8.240 nan 0.000 0.656 50 L N -1.088 120.157 121.223 0.036 0.000 2.683 50 L HA 0.282 4.622 4.340 -0.000 0.000 0.312 50 L C -1.163 175.713 176.870 0.010 0.000 1.110 50 L CA -0.737 54.117 54.840 0.023 0.000 1.560 50 L CB -1.223 40.853 42.059 0.028 0.000 2.641 50 L HN 0.080 nan 8.230 nan 0.000 0.526 51 P HA -0.020 nan 4.420 nan 0.000 0.218 51 P C 1.098 178.300 177.300 -0.164 0.000 1.152 51 P CA 1.422 64.476 63.100 -0.077 0.000 0.826 51 P CB 0.288 31.868 31.700 -0.201 0.000 0.790 52 R N 0.297 120.695 120.500 -0.170 0.000 3.902 52 R HA -0.292 4.048 4.340 -0.000 0.000 0.356 52 R C 1.292 177.480 176.300 -0.187 0.000 0.284 52 R CA 2.585 58.607 56.100 -0.130 0.000 1.171 52 R CB -2.264 27.995 30.300 -0.067 0.000 0.939 52 R HN 0.027 nan 8.270 nan 0.000 0.580 53 D N -0.239 120.080 120.400 -0.135 0.000 2.362 53 D HA -0.071 4.569 4.640 -0.000 0.000 0.215 53 D C 1.083 177.276 176.300 -0.177 0.000 0.978 53 D CA 1.558 55.484 54.000 -0.122 0.000 0.921 53 D CB -0.131 40.616 40.800 -0.089 0.000 0.895 53 D HN 0.408 nan 8.370 nan 0.000 0.494 54 S N -0.557 114.951 115.700 -0.319 0.000 2.595 54 S HA 0.009 4.479 4.470 -0.000 0.000 0.235 54 S C 0.666 175.012 174.600 -0.423 0.000 0.974 54 S CA 0.001 57.941 58.200 -0.432 0.000 0.942 54 S CB 0.115 62.901 63.200 -0.690 0.000 0.766 54 S HN 0.096 nan 8.310 nan 0.000 0.536 55 S N 2.832 118.389 115.700 -0.238 0.000 2.584 55 S HA 0.210 4.680 4.470 -0.000 0.000 0.273 55 S C -1.105 173.533 174.600 0.064 0.000 1.311 55 S CA -1.255 56.977 58.200 0.053 0.000 1.034 55 S CB 1.231 64.475 63.200 0.073 0.000 0.939 55 S HN 0.221 nan 8.310 nan 0.000 0.513 56 P HA -0.016 nan 4.420 nan 0.000 0.217 56 P C 0.328 177.644 177.300 0.025 0.000 1.154 56 P CA 0.762 63.901 63.100 0.065 0.000 0.841 56 P CB -0.032 31.716 31.700 0.079 0.000 0.788 57 S N 0.186 115.904 115.700 0.031 0.000 2.967 57 S HA 0.099 4.569 4.470 -0.000 0.000 0.254 57 S C 1.400 175.996 174.600 -0.008 0.000 1.089 57 S CA 0.023 58.226 58.200 0.005 0.000 1.183 57 S CB -0.532 62.676 63.200 0.013 0.000 0.848 57 S HN 0.033 nan 8.310 nan 0.000 0.477 58 R N 1.387 121.878 120.500 -0.015 0.000 2.257 58 R HA 0.208 4.548 4.340 -0.000 0.000 0.195 58 R C 0.235 176.511 176.300 -0.040 0.000 0.921 58 R CA 0.390 56.474 56.100 -0.026 0.000 1.069 58 R CB 0.013 30.295 30.300 -0.030 0.000 1.115 58 R HN 0.396 nan 8.270 nan 0.000 0.571 59 Q N 1.140 120.914 119.800 -0.044 0.000 2.361 59 Q HA 0.027 4.367 4.340 -0.000 0.000 0.276 59 Q C 0.028 175.979 176.000 -0.082 0.000 1.022 59 Q CA 0.551 56.321 55.803 -0.055 0.000 0.898 59 Q CB 0.597 29.304 28.738 -0.052 0.000 1.246 59 Q HN 0.269 nan 8.270 nan 0.000 0.410 60 R N 2.194 122.646 120.500 -0.081 0.000 2.515 60 R HA 0.176 4.516 4.340 -0.000 0.000 0.294 60 R C 0.084 176.307 176.300 -0.128 0.000 1.021 60 R CA 0.121 56.158 56.100 -0.104 0.000 1.081 60 R CB -0.208 30.042 30.300 -0.083 0.000 1.263 60 R HN 0.804 nan 8.270 nan 0.000 0.557 61 N N 1.127 119.737 118.700 -0.150 0.000 3.600 61 N HA -0.369 4.371 4.740 -0.000 0.000 0.201 61 N C -1.017 174.525 175.510 0.054 0.000 0.245 61 N CA 2.782 55.739 53.050 -0.155 0.000 2.387 61 N CB -0.672 37.441 38.487 -0.622 0.000 1.323 61 N HN 0.475 nan 8.380 nan 0.000 0.383 62 R N -1.693 118.861 120.500 0.089 0.000 1.375 62 R HA -0.161 4.179 4.340 -0.000 0.000 0.445 62 R C -0.579 175.854 176.300 0.221 0.000 1.333 62 R CA 0.470 56.645 56.100 0.124 0.000 1.298 62 R CB -1.503 28.834 30.300 0.061 0.000 3.461 62 R HN 0.630 nan 8.270 nan 0.000 0.516 63 C N 1.962 121.355 119.300 0.156 0.000 2.642 63 C HA 0.128 4.588 4.460 -0.000 0.000 0.420 63 C C 2.083 177.124 174.990 0.085 0.000 1.349 63 C CA 0.197 59.283 59.018 0.114 0.000 1.821 63 C CB 0.432 28.215 27.740 0.073 0.000 2.637 63 C HN 0.841 nan 8.230 nan 0.000 0.605 64 R N 2.603 123.136 120.500 0.055 0.000 2.235 64 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 64 R C 1.918 178.235 176.300 0.028 0.000 1.059 64 R CA 1.825 57.951 56.100 0.042 0.000 0.997 64 R CB -0.342 29.966 30.300 0.014 0.000 0.884 64 R HN 0.914 nan 8.270 nan 0.000 0.462 65 Q N -1.554 118.261 119.800 0.025 0.000 2.263 65 Q HA 0.087 4.427 4.340 -0.000 0.000 0.196 65 Q C 1.368 177.383 176.000 0.025 0.000 0.965 65 Q CA 1.817 57.633 55.803 0.021 0.000 0.851 65 Q CB 0.401 29.150 28.738 0.020 0.000 0.948 65 Q HN 0.428 nan 8.270 nan 0.000 0.516 66 T N -4.013 110.560 114.554 0.032 0.000 3.535 66 T HA 0.478 4.828 4.350 -0.000 0.000 0.223 66 T C 1.283 176.005 174.700 0.037 0.000 0.933 66 T CA 0.451 62.570 62.100 0.032 0.000 1.445 66 T CB -0.021 68.867 68.868 0.034 0.000 1.286 66 T HN 0.334 nan 8.240 nan 0.000 0.436 67 G N 0.245 109.073 108.800 0.047 0.000 3.859 67 G HA2 0.010 3.970 3.960 -0.000 0.000 0.220 67 G HA3 0.010 3.970 3.960 -0.000 0.000 0.220 67 G C 0.205 175.134 174.900 0.048 0.000 0.892 67 G CA -0.431 44.698 45.100 0.048 0.000 0.858 67 G HN 0.558 nan 8.290 nan 0.000 0.625 68 R N 2.460 122.994 120.500 0.056 0.000 2.770 68 R HA 0.102 4.442 4.340 -0.000 0.000 0.361 68 R C -1.552 174.783 176.300 0.058 0.000 0.860 68 R CA -0.341 55.796 56.100 0.062 0.000 1.071 68 R CB 0.168 30.525 30.300 0.095 0.000 0.907 68 R HN 0.068 nan 8.270 nan 0.000 0.403 69 P HA -0.078 nan 4.420 nan 0.000 0.271 69 P C -0.562 176.626 177.300 -0.186 0.000 1.601 69 P CA 0.654 63.700 63.100 -0.090 0.000 0.856 69 P CB 0.146 31.755 31.700 -0.153 0.000 1.820 70 H N 0.061 119.182 119.070 0.086 0.000 5.025 70 H HA 0.226 4.782 4.556 -0.000 0.000 0.095 70 H C 1.084 176.483 175.328 0.118 0.000 1.287 70 H CA 0.263 56.357 56.048 0.077 0.000 0.619 70 H CB -0.527 29.264 29.762 0.048 0.000 1.585 70 H HN 0.070 nan 8.280 nan 0.000 0.173 71 G N 1.624 110.576 108.800 0.253 0.000 2.326 71 G HA2 0.116 4.076 3.960 -0.000 0.000 0.286 71 G HA3 0.116 4.076 3.960 -0.000 0.000 0.286 71 G C -0.758 174.245 174.900 0.173 0.000 0.927 71 G CA 0.499 45.687 45.100 0.147 0.000 1.553 71 G HN 0.105 nan 8.290 nan 0.000 0.415 72 F N 2.453 122.430 119.950 0.045 0.000 2.546 72 F HA 0.758 5.285 4.527 -0.000 0.000 0.320 72 F C -0.514 175.311 175.800 0.042 0.000 1.076 72 F CA -1.402 56.625 58.000 0.046 0.000 0.928 72 F CB 1.879 40.906 39.000 0.045 0.000 1.189 72 F HN 0.194 nan 8.300 nan 0.000 0.465 73 L N 6.694 127.715 121.223 -0.337 0.000 2.611 73 L HA 0.374 4.714 4.340 -0.000 0.000 0.263 73 L C 0.769 177.566 176.870 -0.122 0.000 0.969 73 L CA -0.734 54.076 54.840 -0.050 0.000 0.894 73 L CB 1.994 44.033 42.059 -0.033 0.000 1.229 73 L HN 0.674 nan 8.230 nan 0.000 0.416 74 R N 1.014 121.614 120.500 0.168 0.000 2.154 74 R HA -0.230 4.110 4.340 -0.000 0.000 0.248 74 R C 1.479 177.820 176.300 0.069 0.000 1.155 74 R CA 1.505 57.723 56.100 0.197 0.000 0.979 74 R CB -0.019 30.419 30.300 0.230 0.000 0.869 74 R HN 0.428 nan 8.270 nan 0.000 0.452 75 K N -0.609 119.858 120.400 0.112 0.000 2.444 75 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 75 K C 0.756 177.292 176.600 -0.106 0.000 1.024 75 K CA 0.571 56.889 56.287 0.051 0.000 1.077 75 K CB 0.350 32.935 32.500 0.143 0.000 0.833 75 K HN 0.063 nan 8.250 nan 0.000 0.517 76 F N -2.133 117.722 119.950 -0.158 0.000 2.784 76 F HA 0.239 4.766 4.527 -0.000 0.000 0.316 76 F C 1.384 177.029 175.800 -0.258 0.000 1.026 76 F CA 0.049 57.945 58.000 -0.173 0.000 1.188 76 F CB 0.995 39.903 39.000 -0.153 0.000 0.999 76 F HN 0.074 nan 8.300 nan 0.000 0.605 77 G N 1.803 110.421 108.800 -0.305 0.000 2.225 77 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.272 77 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.272 77 G C -0.209 174.490 174.900 -0.335 0.000 0.996 77 G CA 0.559 45.354 45.100 -0.508 0.000 0.710 77 G HN 0.159 nan 8.290 nan 0.000 0.522 78 L N 0.412 121.507 121.223 -0.213 0.000 2.319 78 L HA 0.722 5.062 4.340 -0.000 0.000 0.267 78 L C 0.925 177.752 176.870 -0.072 0.000 1.011 78 L CA -0.493 54.300 54.840 -0.078 0.000 0.818 78 L CB 1.881 43.951 42.059 0.018 0.000 1.316 78 L HN 0.315 nan 8.230 nan 0.000 0.432 79 S N 0.117 115.814 115.700 -0.004 0.000 2.565 79 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 79 S C 1.109 175.710 174.600 0.000 0.000 1.326 79 S CA -0.347 57.870 58.200 0.028 0.000 1.045 79 S CB 0.868 64.103 63.200 0.059 0.000 0.918 79 S HN 0.668 nan 8.310 nan 0.000 0.505 80 R N 2.650 123.147 120.500 -0.004 0.000 2.227 80 R HA -0.271 4.069 4.340 -0.000 0.000 0.259 80 R C 1.463 177.747 176.300 -0.028 0.000 1.139 80 R CA 2.508 58.587 56.100 -0.035 0.000 0.969 80 R CB -1.365 28.923 30.300 -0.021 0.000 0.903 80 R HN 0.740 nan 8.270 nan 0.000 0.452 81 I N 0.508 121.076 120.570 -0.003 0.000 2.090 81 I HA -0.243 3.927 4.170 -0.000 0.000 0.236 81 I C 2.055 178.174 176.117 0.004 0.000 1.064 81 I CA 1.521 62.821 61.300 0.001 0.000 1.324 81 I CB -0.457 37.550 38.000 0.012 0.000 1.044 81 I HN 0.115 nan 8.210 nan 0.000 0.399 82 K N 0.899 121.306 120.400 0.012 0.000 2.113 82 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 82 K C 2.059 178.676 176.600 0.027 0.000 1.047 82 K CA 1.134 57.433 56.287 0.019 0.000 0.928 82 K CB -1.183 31.331 32.500 0.023 0.000 0.716 82 K HN 0.265 nan 8.250 nan 0.000 0.446 83 V N 1.180 121.104 119.914 0.017 0.000 2.392 83 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 83 V C 2.625 178.731 176.094 0.020 0.000 1.059 83 V CA 1.969 64.286 62.300 0.028 0.000 1.051 83 V CB -0.516 31.248 31.823 -0.097 0.000 0.658 83 V HN 0.335 nan 8.190 nan 0.000 0.455 84 R N -0.060 120.438 120.500 -0.004 0.000 2.073 84 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 84 R C 2.330 178.640 176.300 0.015 0.000 1.120 84 R CA 1.378 57.479 56.100 0.001 0.000 0.967 84 R CB -0.138 30.157 30.300 -0.009 0.000 0.862 84 R HN 0.573 nan 8.270 nan 0.000 0.436 85 E N -0.055 120.155 120.200 0.016 0.000 2.153 85 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 85 E C 1.756 178.370 176.600 0.024 0.000 0.988 85 E CA 1.131 57.541 56.400 0.018 0.000 0.811 85 E CB 0.042 29.752 29.700 0.016 0.000 0.746 85 E HN 0.434 nan 8.360 nan 0.000 0.466 86 A N 1.594 124.434 122.820 0.035 0.000 1.843 86 A HA 0.091 4.411 4.320 -0.000 0.000 0.213 86 A C 2.456 180.068 177.584 0.047 0.000 1.202 86 A CA 1.204 53.265 52.037 0.041 0.000 0.607 86 A CB -0.668 18.365 19.000 0.056 0.000 0.847 86 A HN 0.248 nan 8.150 nan 0.000 0.445 87 A N -0.973 121.888 122.820 0.067 0.000 1.997 87 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 87 A C 2.111 179.722 177.584 0.044 0.000 1.172 87 A CA 2.214 54.293 52.037 0.071 0.000 0.645 87 A CB -0.527 18.521 19.000 0.080 0.000 0.813 87 A HN 0.431 nan 8.150 nan 0.000 0.454 88 M N -0.887 118.733 119.600 0.032 0.000 2.288 88 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 88 M C 1.454 177.766 176.300 0.020 0.000 1.072 88 M CA 0.998 56.312 55.300 0.024 0.000 1.132 88 M CB -0.744 31.867 32.600 0.018 0.000 1.386 88 M HN 0.352 nan 8.290 nan 0.000 0.432 89 R N 0.053 120.565 120.500 0.020 0.000 2.356 89 R HA 0.273 4.613 4.340 -0.000 0.000 0.234 89 R C 0.907 177.216 176.300 0.014 0.000 0.929 89 R CA 0.560 56.669 56.100 0.015 0.000 1.084 89 R CB -0.320 29.988 30.300 0.013 0.000 1.105 89 R HN 0.511 nan 8.270 nan 0.000 0.515 90 G N 2.011 110.822 108.800 0.018 0.000 2.168 90 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 90 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 90 G C 0.796 175.702 174.900 0.011 0.000 0.997 90 G CA 0.487 45.596 45.100 0.015 0.000 0.708 90 G HN 0.340 nan 8.290 nan 0.000 0.520 91 E N -0.586 119.622 120.200 0.014 0.000 2.204 91 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 91 E C 1.471 178.069 176.600 -0.003 0.000 0.989 91 E CA 0.765 57.169 56.400 0.007 0.000 0.824 91 E CB 0.236 29.944 29.700 0.014 0.000 0.756 91 E HN 0.724 nan 8.360 nan 0.000 0.477 92 I N 3.710 124.286 120.570 0.011 0.000 2.336 92 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 92 I C -2.105 174.002 176.117 -0.016 0.000 0.991 92 I CA -2.235 59.058 61.300 -0.012 0.000 1.227 92 I CB 1.441 39.472 38.000 0.052 0.000 1.366 92 I HN -0.194 nan 8.210 nan 0.000 0.466 93 P HA 0.127 nan 4.420 nan 0.000 0.278 93 P C 0.571 177.854 177.300 -0.029 0.000 1.238 93 P CA 0.053 63.130 63.100 -0.038 0.000 0.794 93 P CB 1.125 32.793 31.700 -0.053 0.000 0.955 94 G N 1.184 109.978 108.800 -0.011 0.000 2.321 94 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.287 94 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.287 94 G C -0.388 174.524 174.900 0.020 0.000 1.018 94 G CA 0.490 45.589 45.100 -0.001 0.000 0.855 94 G HN 0.652 nan 8.290 nan 0.000 0.507 95 L N -0.437 120.809 121.223 0.038 0.000 2.439 95 L HA 0.855 5.195 4.340 -0.000 0.000 0.270 95 L C -0.260 176.649 176.870 0.065 0.000 0.972 95 L CA -0.606 54.280 54.840 0.077 0.000 0.836 95 L CB 1.297 43.445 42.059 0.149 0.000 1.255 95 L HN 0.457 nan 8.230 nan 0.000 0.404 96 K N 2.309 122.743 120.400 0.057 0.000 2.428 96 K HA 0.517 4.837 4.320 -0.000 0.000 0.279 96 K C -1.104 175.526 176.600 0.050 0.000 1.041 96 K CA -1.181 55.135 56.287 0.048 0.000 0.887 96 K CB 0.772 33.294 32.500 0.038 0.000 1.535 96 K HN 0.088 nan 8.250 nan 0.000 0.417 97 K N 1.210 121.638 120.400 0.047 0.000 2.366 97 K HA 0.087 4.407 4.320 -0.000 0.000 0.279 97 K C -0.331 176.315 176.600 0.077 0.000 1.098 97 K CA 0.317 56.636 56.287 0.054 0.000 1.087 97 K CB 0.143 32.670 32.500 0.045 0.000 0.901 97 K HN 0.651 nan 8.250 nan 0.000 0.463 98 A N 2.972 125.851 122.820 0.098 0.000 2.363 98 A HA 0.435 4.755 4.320 -0.000 0.000 0.270 98 A C -0.032 177.707 177.584 0.258 0.000 1.121 98 A CA -0.255 51.872 52.037 0.150 0.000 0.800 98 A CB 0.378 19.452 19.000 0.124 0.000 1.052 98 A HN 0.717 nan 8.150 nan 0.000 0.493 99 S N 0.802 116.712 115.700 0.350 0.000 2.556 99 S HA 0.725 5.195 4.470 -0.000 0.000 0.280 99 S C -0.944 173.957 174.600 0.502 0.000 1.141 99 S CA -0.336 58.088 58.200 0.373 0.000 0.883 99 S CB 0.090 63.374 63.200 0.139 0.000 1.103 99 S HN 2.010 nan 8.310 nan 0.000 0.453 100 W N 0.000 121.301 121.300 0.001 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.002 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535