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 1v1q_1_A DATA FIRST_RESID -4 DATA SEQUENCE PNSLXMTNRL VLSGTVCRAP LRKVSPSGIP HCQFVLEHRS VQEEAGFHRQ DATA SEQUENCE AWCQMPVIVS GHENQAITHS ITVGSRITVQ GFISCHKAKN GLSKMVLHAE DATA SEQUENCE QIELIDSVDK LA 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.286 177.300 -0.023 0.000 1.155 -4 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 -4 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 -3 N N 1.441 120.126 118.700 -0.025 0.000 2.717 -3 N HA -0.067 4.675 4.740 0.004 0.000 0.197 -3 N C 1.342 176.838 175.510 -0.024 0.000 1.215 -3 N CA 1.418 54.450 53.050 -0.029 0.000 0.949 -3 N CB -0.500 37.969 38.487 -0.031 0.000 0.999 -3 N HN 0.265 nan 8.380 nan 0.000 0.448 -2 S N -0.966 114.722 115.700 -0.019 0.000 2.387 -2 S HA 0.067 4.539 4.470 0.004 0.000 0.226 -2 S C 0.614 175.205 174.600 -0.015 0.000 1.026 -2 S CA 0.010 58.201 58.200 -0.015 0.000 0.972 -2 S CB -0.199 62.994 63.200 -0.012 0.000 0.814 -2 S HN 0.386 nan 8.310 nan 0.000 0.477 2 T N 3.765 118.306 114.554 -0.021 0.000 2.849 2 T HA 0.035 4.388 4.350 0.004 0.000 0.289 2 T C 0.190 174.890 174.700 -0.001 0.000 1.010 2 T CA 1.083 63.176 62.100 -0.012 0.000 1.161 2 T CB -0.134 68.731 68.868 -0.005 0.000 0.989 2 T HN 0.246 nan 8.240 nan 0.000 0.523 3 N N 2.904 121.610 118.700 0.010 0.000 2.699 3 N HA 0.273 5.015 4.740 0.004 0.000 0.271 3 N C -1.277 174.281 175.510 0.081 0.000 1.216 3 N CA -0.628 52.450 53.050 0.046 0.000 0.844 3 N CB 1.112 39.630 38.487 0.051 0.000 1.462 3 N HN 0.640 nan 8.380 nan 0.000 0.555 4 R N 2.784 123.324 120.500 0.065 0.000 2.515 4 R HA 0.574 4.916 4.340 0.004 0.000 0.278 4 R C -2.092 174.231 176.300 0.037 0.000 1.107 4 R CA -0.727 55.413 56.100 0.067 0.000 0.945 4 R CB 0.918 31.246 30.300 0.046 0.000 1.219 4 R HN 0.333 nan 8.270 nan 0.000 0.434 5 L N 4.658 125.899 121.223 0.030 0.000 2.385 5 L HA 0.700 5.042 4.340 0.004 0.000 0.273 5 L C -1.714 175.146 176.870 -0.017 0.000 0.990 5 L CA -0.654 54.181 54.840 -0.008 0.000 0.821 5 L CB 2.401 44.442 42.059 -0.029 0.000 1.279 5 L HN 0.456 nan 8.230 nan 0.000 0.412 6 V N 5.995 125.891 119.914 -0.030 0.000 2.444 6 V HA 0.647 4.769 4.120 0.004 0.000 0.294 6 V C -0.914 175.148 176.094 -0.054 0.000 1.022 6 V CA -0.462 61.822 62.300 -0.026 0.000 0.850 6 V CB 1.523 33.340 31.823 -0.010 0.000 0.992 6 V HN 0.702 nan 8.190 nan 0.000 0.426 7 L N 4.456 125.649 121.223 -0.050 0.000 2.464 7 L HA 0.721 5.063 4.340 0.004 0.000 0.266 7 L C -0.233 176.646 176.870 0.014 0.000 0.965 7 L CA 0.384 55.178 54.840 -0.077 0.000 0.833 7 L CB 2.551 44.520 42.059 -0.150 0.000 1.296 7 L HN 0.615 nan 8.230 nan 0.000 0.405 8 S N 2.105 117.858 115.700 0.089 0.000 2.608 8 S HA 1.007 5.479 4.470 0.004 0.000 0.291 8 S C -0.037 174.685 174.600 0.204 0.000 1.146 8 S CA 0.045 58.322 58.200 0.127 0.000 1.043 8 S CB 1.637 64.903 63.200 0.110 0.000 1.037 8 S HN 1.084 nan 8.310 nan 0.000 0.520 9 G N 0.479 109.354 108.800 0.125 0.000 2.341 9 G HA2 0.486 4.448 3.960 0.004 0.000 0.299 9 G HA3 0.486 4.448 3.960 0.004 0.000 0.299 9 G C -1.664 173.279 174.900 0.072 0.000 1.274 9 G CA -0.611 44.552 45.100 0.105 0.000 0.853 9 G HN 0.589 nan 8.290 nan 0.000 0.493 10 T N 0.641 115.234 114.554 0.066 0.000 2.792 10 T HA 0.508 4.860 4.350 0.004 0.000 0.280 10 T C 0.096 174.837 174.700 0.068 0.000 0.990 10 T CA -0.300 61.831 62.100 0.050 0.000 0.960 10 T CB 1.680 70.573 68.868 0.041 0.000 0.939 10 T HN 0.571 nan 8.240 nan 0.000 0.439 11 V N 3.665 123.605 119.914 0.043 0.000 2.425 11 V HA 0.015 4.138 4.120 0.004 0.000 0.276 11 V C 1.539 177.668 176.094 0.057 0.000 1.017 11 V CA -0.114 62.222 62.300 0.060 0.000 1.062 11 V CB -0.436 31.330 31.823 -0.094 0.000 0.997 11 V HN 1.250 nan 8.190 nan 0.000 0.476 12 C N 2.947 122.301 119.300 0.091 0.000 2.912 12 C HA 0.498 4.960 4.460 0.004 0.000 0.274 12 C C 0.876 175.908 174.990 0.070 0.000 1.248 12 C CA -0.559 58.503 59.018 0.073 0.000 1.694 12 C CB -0.793 26.997 27.740 0.083 0.000 2.024 12 C HN 0.756 nan 8.230 nan 0.000 0.605 13 R N 1.727 122.284 120.500 0.095 0.000 2.439 13 R HA 0.628 4.970 4.340 0.004 0.000 0.310 13 R C -0.176 176.181 176.300 0.094 0.000 0.955 13 R CA 0.039 56.192 56.100 0.089 0.000 0.853 13 R CB 0.899 31.256 30.300 0.096 0.000 1.171 13 R HN 0.341 nan 8.270 nan 0.000 0.449 14 A N 5.981 128.832 122.820 0.053 0.000 2.546 14 A HA 0.240 4.562 4.320 0.004 0.000 0.243 14 A C -1.985 175.634 177.584 0.058 0.000 1.063 14 A CA -0.805 51.248 52.037 0.028 0.000 0.757 14 A CB -0.367 18.643 19.000 0.017 0.000 0.991 14 A HN 0.635 nan 8.150 nan 0.000 0.503 15 P HA 0.157 nan 4.420 nan 0.000 0.259 15 P C -0.854 176.492 177.300 0.076 0.000 1.211 15 P CA 0.573 63.716 63.100 0.072 0.000 0.810 15 P CB 0.092 31.753 31.700 -0.066 0.000 0.815 16 L N 3.953 125.235 121.223 0.099 0.000 2.289 16 L HA 0.461 4.803 4.340 0.004 0.000 0.285 16 L C 0.985 177.902 176.870 0.079 0.000 1.049 16 L CA -0.701 54.181 54.840 0.071 0.000 0.804 16 L CB 1.342 43.434 42.059 0.055 0.000 1.195 16 L HN 0.244 nan 8.230 nan 0.000 0.428 17 R N 3.741 124.283 120.500 0.070 0.000 2.265 17 R HA 0.459 4.801 4.340 0.004 0.000 0.319 17 R C -1.047 175.298 176.300 0.075 0.000 1.006 17 R CA -0.454 55.694 56.100 0.080 0.000 0.880 17 R CB 0.842 31.189 30.300 0.078 0.000 1.077 17 R HN 0.548 nan 8.270 nan 0.000 0.454 18 K N 2.607 123.064 120.400 0.096 0.000 2.395 18 K HA 0.482 4.804 4.320 0.004 0.000 0.247 18 K C -1.325 175.357 176.600 0.137 0.000 0.973 18 K CA -1.019 55.319 56.287 0.085 0.000 0.828 18 K CB 2.631 35.161 32.500 0.049 0.000 1.272 18 K HN 0.241 nan 8.250 nan 0.000 0.439 19 V N 1.528 121.508 119.914 0.110 0.000 2.540 19 V HA 0.229 4.351 4.120 0.004 0.000 0.302 19 V C 0.100 176.263 176.094 0.116 0.000 1.035 19 V CA -0.926 61.455 62.300 0.136 0.000 0.873 19 V CB 1.504 33.378 31.823 0.085 0.000 0.992 19 V HN 0.982 nan 8.190 nan 0.000 0.428 20 S N 4.642 120.443 115.700 0.167 0.000 2.589 20 S HA 0.259 4.732 4.470 0.004 0.000 0.265 20 S C -1.586 173.052 174.600 0.064 0.000 1.342 20 S CA -0.622 57.636 58.200 0.097 0.000 1.005 20 S CB 0.755 64.049 63.200 0.156 0.000 0.909 20 S HN 0.559 nan 8.310 nan 0.000 0.555 21 P HA -0.128 nan 4.420 nan 0.000 0.216 21 P C 1.654 178.974 177.300 0.033 0.000 1.150 21 P CA 1.759 64.876 63.100 0.028 0.000 0.843 21 P CB -0.205 31.505 31.700 0.017 0.000 0.787 22 S N -2.008 113.718 115.700 0.043 0.000 2.555 22 S HA 0.144 4.616 4.470 0.004 0.000 0.230 22 S C 1.592 176.215 174.600 0.040 0.000 0.978 22 S CA 0.702 58.926 58.200 0.039 0.000 0.934 22 S CB -1.211 62.015 63.200 0.044 0.000 0.766 22 S HN 0.308 nan 8.310 nan 0.000 0.533 23 G N 0.797 109.628 108.800 0.051 0.000 2.134 23 G HA2 -0.153 3.809 3.960 0.004 0.000 0.209 23 G HA3 -0.153 3.809 3.960 0.004 0.000 0.209 23 G C -0.140 174.791 174.900 0.052 0.000 0.993 23 G CA -0.080 45.047 45.100 0.045 0.000 0.669 23 G HN 0.467 nan 8.290 nan 0.000 0.519 24 I N 2.411 123.029 120.570 0.080 0.000 2.371 24 I HA 0.294 4.466 4.170 0.004 0.000 0.290 24 I C -1.580 174.556 176.117 0.031 0.000 1.028 24 I CA -2.664 58.666 61.300 0.049 0.000 1.345 24 I CB 0.709 38.757 38.000 0.079 0.000 1.407 24 I HN -0.011 nan 8.210 nan 0.000 0.501 25 P HA 0.281 nan 4.420 nan 0.000 0.278 25 P C -1.169 175.964 177.300 -0.279 0.000 1.238 25 P CA -0.041 63.038 63.100 -0.035 0.000 0.794 25 P CB 0.871 32.585 31.700 0.025 0.000 0.955 26 H N -0.396 118.697 119.070 0.038 0.000 2.930 26 H HA 0.447 5.005 4.556 0.003 0.000 0.371 26 H C -0.913 174.430 175.328 0.026 0.000 1.169 26 H CA -0.482 55.580 56.048 0.023 0.000 1.157 26 H CB 1.495 31.262 29.762 0.009 0.000 1.789 26 H HN 0.470 nan 8.280 nan 0.000 0.547 27 C N 2.841 122.224 119.300 0.138 0.000 2.369 27 C HA 0.536 4.998 4.460 0.004 0.000 0.322 27 C C -1.070 174.000 174.990 0.133 0.000 1.258 27 C CA -0.202 58.894 59.018 0.130 0.000 1.487 27 C CB 0.006 27.816 27.740 0.117 0.000 2.165 27 C HN 0.808 nan 8.230 nan 0.000 0.483 28 Q N 4.208 124.085 119.800 0.128 0.000 2.365 28 Q HA 0.834 5.176 4.340 0.004 0.000 0.269 28 Q C -0.997 175.108 176.000 0.176 0.000 1.061 28 Q CA -0.390 55.438 55.803 0.041 0.000 0.816 28 Q CB 2.442 31.166 28.738 -0.024 0.000 1.325 28 Q HN 0.787 nan 8.270 nan 0.000 0.446 29 F N -2.021 117.897 119.950 -0.052 0.000 2.817 29 F HA 0.737 5.265 4.527 0.002 0.000 0.317 29 F C -1.812 173.956 175.800 -0.054 0.000 1.168 29 F CA -1.191 56.784 58.000 -0.042 0.000 0.911 29 F CB 0.635 39.615 39.000 -0.033 0.000 1.337 29 F HN 0.202 nan 8.300 nan 0.000 0.464 30 V N 2.066 122.060 119.914 0.134 0.000 2.555 30 V HA 0.607 4.730 4.120 0.004 0.000 0.302 30 V C -1.187 174.995 176.094 0.146 0.000 1.038 30 V CA -0.673 61.629 62.300 0.004 0.000 0.887 30 V CB 1.701 33.528 31.823 0.007 0.000 0.991 30 V HN 0.791 nan 8.190 nan 0.000 0.434 31 L N 3.925 125.174 121.223 0.042 0.000 2.305 31 L HA 0.547 4.889 4.340 0.004 0.000 0.284 31 L C -0.020 176.868 176.870 0.031 0.000 1.013 31 L CA 0.030 54.935 54.840 0.109 0.000 0.819 31 L CB 1.442 43.563 42.059 0.103 0.000 1.227 31 L HN 0.811 nan 8.230 nan 0.000 0.417 32 E N 3.600 123.836 120.200 0.059 0.000 2.089 32 E HA 0.173 4.525 4.350 0.004 0.000 0.284 32 E C -1.285 175.347 176.600 0.053 0.000 1.023 32 E CA -0.464 55.958 56.400 0.036 0.000 0.819 32 E CB 0.426 30.190 29.700 0.106 0.000 1.076 32 E HN 0.711 nan 8.360 nan 0.000 0.396 33 H N 3.794 122.807 119.070 -0.095 0.000 2.467 33 H HA 0.491 5.048 4.556 0.001 0.000 0.326 33 H C -1.150 174.200 175.328 0.037 0.000 1.094 33 H CA -0.829 55.191 56.048 -0.047 0.000 1.253 33 H CB 0.852 30.557 29.762 -0.096 0.000 1.439 33 H HN 0.390 nan 8.280 nan 0.000 0.479 34 R N 3.367 123.471 120.500 -0.660 0.000 2.512 34 R HA 0.488 4.831 4.340 0.004 0.000 0.291 34 R C -1.719 174.333 176.300 -0.412 0.000 1.097 34 R CA 0.012 55.939 56.100 -0.288 0.000 0.940 34 R CB 0.771 31.084 30.300 0.022 0.000 1.198 34 R HN 0.852 nan 8.270 nan 0.000 0.429 35 S N 1.291 116.854 115.700 -0.229 0.000 2.703 35 S HA 0.647 5.119 4.470 0.004 0.000 0.273 35 S C -1.611 173.011 174.600 0.037 0.000 1.178 35 S CA -0.733 57.422 58.200 -0.074 0.000 0.838 35 S CB 1.461 64.660 63.200 -0.002 0.000 1.178 35 S HN 0.245 nan 8.310 nan 0.000 0.494 36 V N 2.161 122.089 119.914 0.024 0.000 2.444 36 V HA 0.608 4.730 4.120 0.004 0.000 0.294 36 V C -0.899 175.184 176.094 -0.019 0.000 1.022 36 V CA -0.462 61.847 62.300 0.014 0.000 0.850 36 V CB 1.441 33.251 31.823 -0.022 0.000 0.992 36 V HN 0.807 nan 8.190 nan 0.000 0.426 37 Q N 2.244 122.054 119.800 0.017 0.000 2.359 37 Q HA 0.525 4.867 4.340 0.004 0.000 0.275 37 Q C -0.534 175.470 176.000 0.006 0.000 1.082 37 Q CA -0.772 55.033 55.803 0.004 0.000 0.849 37 Q CB 2.285 31.052 28.738 0.048 0.000 1.377 37 Q HN 0.620 nan 8.270 nan 0.000 0.452 38 E N 1.622 121.825 120.200 0.006 0.000 2.290 38 E HA 0.139 4.491 4.350 0.004 0.000 0.277 38 E C -0.658 175.997 176.600 0.092 0.000 1.035 38 E CA 0.102 56.540 56.400 0.064 0.000 0.873 38 E CB 0.885 30.609 29.700 0.040 0.000 1.029 38 E HN 0.403 nan 8.360 nan 0.000 0.419 39 E N 1.460 121.747 120.200 0.144 0.000 2.281 39 E HA 0.355 4.707 4.350 0.004 0.000 0.266 39 E C -0.713 175.994 176.600 0.177 0.000 0.893 39 E CA -0.363 56.118 56.400 0.135 0.000 0.798 39 E CB 1.079 30.857 29.700 0.130 0.000 1.245 39 E HN 0.545 nan 8.360 nan 0.000 0.410 40 A N 3.318 126.216 122.820 0.131 0.000 2.798 40 A HA -0.237 4.085 4.320 0.004 0.000 0.282 40 A C 1.258 178.923 177.584 0.135 0.000 1.464 40 A CA 1.815 53.938 52.037 0.143 0.000 0.844 40 A CB -2.306 16.803 19.000 0.182 0.000 1.006 40 A HN 1.744 nan 8.150 nan 0.000 0.577 41 G N -4.227 104.600 108.800 0.045 0.000 2.213 41 G HA2 -0.187 3.775 3.960 0.004 0.000 0.236 41 G HA3 -0.187 3.775 3.960 0.004 0.000 0.236 41 G C 0.141 174.846 174.900 -0.324 0.000 0.991 41 G CA 0.526 45.537 45.100 -0.147 0.000 0.629 41 G HN 1.269 nan 8.290 nan 0.000 0.517 42 F N 0.324 120.316 119.950 0.070 0.000 2.525 42 F HA 0.691 5.222 4.527 0.006 0.000 0.346 42 F C 1.019 176.956 175.800 0.229 0.000 1.072 42 F CA -0.784 57.253 58.000 0.062 0.000 1.033 42 F CB 0.925 39.942 39.000 0.028 0.000 1.324 42 F HN 0.005 nan 8.300 nan 0.000 0.491 43 H N 0.283 119.498 119.070 0.242 0.000 2.504 43 H HA 0.471 5.030 4.556 0.004 0.000 0.322 43 H C -0.823 174.581 175.328 0.126 0.000 1.055 43 H CA -0.981 55.150 56.048 0.138 0.000 1.231 43 H CB 1.542 31.365 29.762 0.101 0.000 1.417 43 H HN 0.168 nan 8.280 nan 0.000 0.472 44 R N 2.561 123.185 120.500 0.206 0.000 2.494 44 R HA 0.177 4.519 4.340 0.004 0.000 0.305 44 R C -0.895 175.474 176.300 0.113 0.000 0.959 44 R CA -0.630 55.554 56.100 0.141 0.000 0.864 44 R CB 0.912 31.285 30.300 0.122 0.000 1.159 44 R HN 0.622 nan 8.270 nan 0.000 0.446 45 Q N 2.106 121.969 119.800 0.105 0.000 2.314 45 Q HA 0.511 4.853 4.340 0.004 0.000 0.258 45 Q C -0.743 175.337 176.000 0.135 0.000 0.954 45 Q CA -0.114 55.751 55.803 0.103 0.000 0.890 45 Q CB 1.517 30.306 28.738 0.085 0.000 1.210 45 Q HN 0.671 nan 8.270 nan 0.000 0.410 46 A N 2.885 125.806 122.820 0.169 0.000 2.343 46 A HA 0.596 4.918 4.320 0.004 0.000 0.308 46 A C -1.966 175.814 177.584 0.326 0.000 1.092 46 A CA -0.503 51.671 52.037 0.228 0.000 0.751 46 A CB 0.774 19.909 19.000 0.224 0.000 1.203 46 A HN 0.772 nan 8.150 nan 0.000 0.452 47 W N 2.211 123.585 121.300 0.124 0.000 3.022 47 W HA 0.642 5.303 4.660 0.002 0.000 0.335 47 W C -1.311 175.282 176.519 0.123 0.000 1.133 47 W CA -0.597 56.814 57.345 0.110 0.000 1.219 47 W CB 1.907 31.392 29.460 0.041 0.000 1.409 47 W HN 1.061 nan 8.180 nan 0.000 0.507 48 C N 4.940 123.685 119.300 -0.925 0.000 3.247 48 C HA 0.393 4.855 4.460 0.004 0.000 0.375 48 C C -1.391 173.088 174.990 -0.852 0.000 1.102 48 C CA -0.447 58.007 59.018 -0.941 0.000 1.227 48 C CB 1.360 28.880 27.740 -0.366 0.000 1.586 48 C HN 0.683 nan 8.230 nan 0.000 0.544 49 Q N 3.694 123.030 119.800 -0.773 0.000 2.431 49 Q HA 0.425 4.767 4.340 0.004 0.000 0.249 49 Q C -0.741 175.100 176.000 -0.264 0.000 1.025 49 Q CA -0.339 55.230 55.803 -0.389 0.000 0.835 49 Q CB 1.776 30.361 28.738 -0.256 0.000 1.207 49 Q HN 0.638 nan 8.270 nan 0.000 0.490 50 M N 5.583 125.060 119.600 -0.204 0.000 2.088 50 M HA 0.368 4.850 4.480 0.004 0.000 0.346 50 M C -2.532 173.643 176.300 -0.209 0.000 1.111 50 M CA -2.274 52.911 55.300 -0.192 0.000 1.017 50 M CB 1.010 33.502 32.600 -0.180 0.000 1.568 50 M HN 0.165 nan 8.290 nan 0.000 0.445 51 P HA 0.242 nan 4.420 nan 0.000 0.275 51 P C -1.216 175.844 177.300 -0.399 0.000 1.227 51 P CA -0.248 62.688 63.100 -0.274 0.000 0.781 51 P CB 0.893 32.469 31.700 -0.206 0.000 0.906 52 V N 4.442 123.985 119.914 -0.619 0.000 2.914 52 V HA 0.557 4.679 4.120 0.004 0.000 0.314 52 V C 0.146 175.831 176.094 -0.681 0.000 1.084 52 V CA -0.821 61.029 62.300 -0.751 0.000 0.963 52 V CB 2.428 33.558 31.823 -1.155 0.000 1.025 52 V HN 0.519 nan 8.190 nan 0.000 0.432 53 I N 2.597 122.860 120.570 -0.512 0.000 2.656 53 I HA 0.646 4.818 4.170 0.004 0.000 0.292 53 I C -1.554 174.455 176.117 -0.180 0.000 1.144 53 I CA -0.606 60.505 61.300 -0.315 0.000 1.038 53 I CB 2.204 40.001 38.000 -0.339 0.000 1.244 53 I HN 0.385 nan 8.210 nan 0.000 0.420 54 V N 6.244 126.140 119.914 -0.029 0.000 2.326 54 V HA 0.387 4.509 4.120 0.004 0.000 0.281 54 V C 0.002 176.108 176.094 0.019 0.000 1.015 54 V CA -0.404 61.900 62.300 0.006 0.000 0.823 54 V CB 1.191 33.033 31.823 0.032 0.000 1.009 54 V HN 0.736 nan 8.190 nan 0.000 0.436 55 S N 4.066 119.787 115.700 0.035 0.000 2.525 55 S HA 0.872 5.345 4.470 0.004 0.000 0.290 55 S C 0.081 174.600 174.600 -0.136 0.000 1.152 55 S CA 0.517 58.674 58.200 -0.071 0.000 1.072 55 S CB 1.197 64.507 63.200 0.185 0.000 1.027 55 S HN 2.021 nan 8.310 nan 0.000 0.500 56 G N 3.218 111.852 108.800 -0.278 0.000 2.697 56 G HA2 -0.106 3.856 3.960 0.004 0.000 0.686 56 G HA3 -0.106 3.856 3.960 0.004 0.000 0.686 56 G C -0.120 174.737 174.900 -0.070 0.000 1.179 56 G CA 0.236 45.265 45.100 -0.119 0.000 0.765 56 G HN 1.095 nan 8.290 nan 0.000 0.649 57 H N 0.443 119.468 119.070 -0.075 0.000 2.253 57 H HA -0.125 4.434 4.556 0.004 0.000 0.296 57 H C 2.570 177.883 175.328 -0.026 0.000 1.074 57 H CA 2.995 59.019 56.048 -0.040 0.000 1.263 57 H CB 0.007 29.758 29.762 -0.019 0.000 1.363 57 H HN 0.787 nan 8.280 nan 0.000 0.489 58 E N -0.616 119.437 120.200 -0.245 0.000 2.153 58 E HA -0.208 4.144 4.350 0.004 0.000 0.194 58 E C 1.816 178.295 176.600 -0.201 0.000 0.988 58 E CA 1.377 57.616 56.400 -0.268 0.000 0.811 58 E CB -0.235 29.430 29.700 -0.057 0.000 0.746 58 E HN 0.400 nan 8.360 nan 0.000 0.466 59 N N 0.480 119.096 118.700 -0.139 0.000 2.381 59 N HA -0.101 4.641 4.740 0.004 0.000 0.182 59 N C 1.574 176.984 175.510 -0.167 0.000 1.025 59 N CA 0.805 53.789 53.050 -0.111 0.000 0.888 59 N CB -0.005 38.445 38.487 -0.061 0.000 0.965 59 N HN 0.191 nan 8.380 nan 0.000 0.438 60 Q N 0.041 119.708 119.800 -0.222 0.000 2.297 60 Q HA 0.007 4.349 4.340 0.004 0.000 0.208 60 Q C 1.849 177.501 176.000 -0.580 0.000 0.981 60 Q CA 0.890 56.517 55.803 -0.293 0.000 0.876 60 Q CB -0.482 28.139 28.738 -0.196 0.000 0.921 60 Q HN 0.409 nan 8.270 nan 0.000 0.446 61 A N 1.548 124.115 122.820 -0.422 0.000 2.024 61 A HA -0.147 4.175 4.320 0.004 0.000 0.220 61 A C 1.962 179.357 177.584 -0.315 0.000 1.164 61 A CA 1.310 53.128 52.037 -0.365 0.000 0.643 61 A CB -0.788 18.132 19.000 -0.134 0.000 0.806 61 A HN 0.542 nan 8.150 nan 0.000 0.451 62 I N -2.743 117.684 120.570 -0.238 0.000 3.735 62 I HA 0.088 4.260 4.170 0.004 0.000 0.310 62 I C 1.231 177.259 176.117 -0.147 0.000 1.270 62 I CA 1.303 62.519 61.300 -0.141 0.000 1.207 62 I CB -0.228 37.726 38.000 -0.076 0.000 1.013 62 I HN 0.233 nan 8.210 nan 0.000 0.452 63 T N -4.630 109.773 114.554 -0.251 0.000 3.043 63 T HA 0.198 4.550 4.350 0.004 0.000 0.272 63 T C 1.290 175.922 174.700 -0.114 0.000 0.990 63 T CA -0.191 61.804 62.100 -0.176 0.000 0.897 63 T CB -0.437 68.353 68.868 -0.130 0.000 1.111 63 T HN 0.296 nan 8.240 nan 0.000 0.529 64 H N 2.274 121.313 119.070 -0.052 0.000 2.545 64 H HA 0.152 4.710 4.556 0.004 0.000 0.282 64 H C 2.210 177.506 175.328 -0.052 0.000 1.020 64 H CA 1.177 57.197 56.048 -0.047 0.000 1.243 64 H CB 0.095 29.835 29.762 -0.037 0.000 1.377 64 H HN 0.662 nan 8.280 nan 0.000 0.581 65 S N -0.197 115.529 115.700 0.043 0.000 2.559 65 S HA 0.146 4.618 4.470 0.004 0.000 0.226 65 S C 0.787 175.358 174.600 -0.048 0.000 1.000 65 S CA -0.644 57.557 58.200 0.000 0.000 0.948 65 S CB -0.465 62.733 63.200 -0.003 0.000 0.870 65 S HN 0.318 nan 8.310 nan 0.000 0.497 66 I N 1.239 121.754 120.570 -0.092 0.000 2.499 66 I HA 0.788 4.960 4.170 0.004 0.000 0.296 66 I C -0.143 175.886 176.117 -0.148 0.000 0.992 66 I CA -0.460 60.744 61.300 -0.160 0.000 1.297 66 I CB 1.692 39.508 38.000 -0.307 0.000 1.410 66 I HN 0.189 nan 8.210 nan 0.000 0.507 67 T N 1.661 116.132 114.554 -0.138 0.000 2.681 67 T HA 0.381 4.733 4.350 0.004 0.000 0.296 67 T C -0.326 174.317 174.700 -0.095 0.000 1.157 67 T CA -0.776 61.264 62.100 -0.100 0.000 1.025 67 T CB 1.237 70.073 68.868 -0.055 0.000 1.441 67 T HN 0.717 nan 8.240 nan 0.000 0.504 68 V N 1.084 120.966 119.914 -0.054 0.000 2.788 68 V HA 0.437 4.559 4.120 0.004 0.000 0.307 68 V C 1.552 177.630 176.094 -0.026 0.000 1.069 68 V CA 2.120 64.403 62.300 -0.029 0.000 1.173 68 V CB -0.010 31.809 31.823 -0.007 0.000 0.925 68 V HN 2.078 nan 8.190 nan 0.000 0.492 69 G N 4.014 112.804 108.800 -0.015 0.000 2.268 69 G HA2 -0.250 3.712 3.960 0.004 0.000 0.240 69 G HA3 -0.250 3.712 3.960 0.004 0.000 0.240 69 G C 0.510 175.398 174.900 -0.020 0.000 1.010 69 G CA 0.266 45.359 45.100 -0.010 0.000 0.618 69 G HN 1.231 nan 8.290 nan 0.000 0.516 70 S N 1.474 117.148 115.700 -0.044 0.000 2.549 70 S HA 0.428 4.900 4.470 0.004 0.000 0.286 70 S C 0.653 175.232 174.600 -0.034 0.000 1.314 70 S CA 0.042 58.210 58.200 -0.053 0.000 1.062 70 S CB 0.634 63.775 63.200 -0.098 0.000 0.865 70 S HN 0.496 nan 8.310 nan 0.000 0.498 71 R N 2.771 123.259 120.500 -0.020 0.000 2.229 71 R HA 0.594 4.936 4.340 0.004 0.000 0.332 71 R C 0.106 176.405 176.300 -0.001 0.000 0.989 71 R CA -0.293 55.806 56.100 -0.001 0.000 0.842 71 R CB 0.429 30.731 30.300 0.004 0.000 1.119 71 R HN 0.672 nan 8.270 nan 0.000 0.456 72 I N -2.150 118.429 120.570 0.014 0.000 3.354 72 I HA 0.607 4.779 4.170 0.004 0.000 0.316 72 I C -0.916 175.228 176.117 0.044 0.000 1.182 72 I CA -0.922 60.389 61.300 0.018 0.000 0.942 72 I CB 2.891 40.892 38.000 0.002 0.000 1.299 72 I HN 0.195 nan 8.210 nan 0.000 0.473 73 T N 2.299 116.877 114.554 0.039 0.000 2.864 73 T HA 0.541 4.893 4.350 0.004 0.000 0.299 73 T C -0.542 174.183 174.700 0.041 0.000 1.011 73 T CA -0.378 61.747 62.100 0.041 0.000 0.975 73 T CB 1.476 70.362 68.868 0.030 0.000 0.962 73 T HN 0.413 nan 8.240 nan 0.000 0.448 74 V N 3.820 123.760 119.914 0.045 0.000 2.472 74 V HA 0.539 4.661 4.120 0.004 0.000 0.290 74 V C 0.014 176.113 176.094 0.008 0.000 1.037 74 V CA -0.716 61.607 62.300 0.037 0.000 0.908 74 V CB 1.674 33.524 31.823 0.045 0.000 0.985 74 V HN 0.812 nan 8.190 nan 0.000 0.454 75 Q N 1.974 121.780 119.800 0.010 0.000 2.356 75 Q HA 0.723 5.066 4.340 0.004 0.000 0.270 75 Q C -0.200 175.810 176.000 0.017 0.000 1.058 75 Q CA 0.031 55.840 55.803 0.011 0.000 0.802 75 Q CB 2.233 30.983 28.738 0.020 0.000 1.303 75 Q HN 1.029 nan 8.270 nan 0.000 0.444 76 G N 1.705 110.521 108.800 0.027 0.000 2.356 76 G HA2 0.322 4.284 3.960 0.004 0.000 0.281 76 G HA3 0.322 4.284 3.960 0.004 0.000 0.281 76 G C -1.928 173.045 174.900 0.121 0.000 1.246 76 G CA -0.454 44.682 45.100 0.061 0.000 0.889 76 G HN 0.612 nan 8.290 nan 0.000 0.486 77 F N -0.032 119.945 119.950 0.045 0.000 2.538 77 F HA 0.853 5.382 4.527 0.002 0.000 0.325 77 F C -0.232 175.616 175.800 0.080 0.000 1.066 77 F CA -1.710 56.309 58.000 0.033 0.000 0.946 77 F CB 1.180 40.179 39.000 -0.003 0.000 1.199 77 F HN 0.556 nan 8.300 nan 0.000 0.473 78 I N 0.407 121.075 120.570 0.162 0.000 2.664 78 I HA 0.822 4.994 4.170 0.004 0.000 0.308 78 I C -0.118 176.119 176.117 0.200 0.000 0.984 78 I CA -0.782 60.575 61.300 0.094 0.000 1.213 78 I CB 1.368 39.391 38.000 0.038 0.000 1.379 78 I HN 0.711 nan 8.210 nan 0.000 0.501 79 S N 2.357 118.159 115.700 0.170 0.000 2.556 79 S HA 0.861 5.333 4.470 0.004 0.000 0.271 79 S C -1.041 173.630 174.600 0.119 0.000 1.135 79 S CA -0.426 57.876 58.200 0.169 0.000 0.858 79 S CB 0.995 64.321 63.200 0.210 0.000 1.114 79 S HN 0.900 nan 8.310 nan 0.000 0.468 80 C N 1.739 121.100 119.300 0.102 0.000 3.108 80 C HA 0.815 5.278 4.460 0.004 0.000 0.321 80 C C -0.768 174.306 174.990 0.140 0.000 1.357 80 C CA -0.700 58.373 59.018 0.091 0.000 1.562 80 C CB 1.222 28.993 27.740 0.052 0.000 2.003 80 C HN 1.045 nan 8.230 nan 0.000 0.460 81 H N -0.209 118.867 119.070 0.009 0.000 2.821 81 H HA 0.419 4.977 4.556 0.003 0.000 0.373 81 H C 0.820 176.149 175.328 0.002 0.000 1.165 81 H CA -0.598 55.453 56.048 0.006 0.000 1.154 81 H CB 1.352 31.115 29.762 0.001 0.000 1.765 81 H HN 0.681 nan 8.280 nan 0.000 0.549 82 K N 2.906 122.967 120.400 -0.566 0.000 2.032 82 K HA 0.008 4.330 4.320 0.004 0.000 0.209 82 K C 1.214 177.642 176.600 -0.287 0.000 1.048 82 K CA 1.447 57.512 56.287 -0.369 0.000 0.927 82 K CB -0.210 32.070 32.500 -0.368 0.000 0.712 82 K HN 0.612 nan 8.250 nan 0.000 0.441 83 A N 1.091 123.660 122.820 -0.419 0.000 2.945 83 A HA -0.334 3.988 4.320 0.004 0.000 0.263 83 A C 0.510 178.070 177.584 -0.039 0.000 1.293 83 A CA 1.774 53.790 52.037 -0.035 0.000 0.944 83 A CB -2.242 16.791 19.000 0.054 0.000 1.093 83 A HN 0.592 nan 8.150 nan 0.000 0.786 84 K N -2.222 118.122 120.400 -0.093 0.000 3.088 84 K HA -0.244 4.079 4.320 0.004 0.000 0.273 84 K C -0.128 176.454 176.600 -0.029 0.000 1.111 84 K CA 1.304 57.562 56.287 -0.049 0.000 0.803 84 K CB -1.612 30.878 32.500 -0.018 0.000 1.226 84 K HN 0.937 nan 8.250 nan 0.000 0.485 85 N N -0.754 117.925 118.700 -0.035 0.000 2.494 85 N HA 0.246 4.988 4.740 0.004 0.000 0.270 85 N C -0.565 174.932 175.510 -0.022 0.000 1.285 85 N CA 0.016 53.056 53.050 -0.018 0.000 0.812 85 N CB 1.804 40.289 38.487 -0.003 0.000 1.557 85 N HN 0.102 nan 8.380 nan 0.000 0.487 86 G N 2.258 111.051 108.800 -0.012 0.000 2.789 86 G HA2 0.252 4.214 3.960 0.004 0.000 0.281 86 G HA3 0.252 4.214 3.960 0.004 0.000 0.281 86 G C 0.601 175.496 174.900 -0.008 0.000 0.708 86 G CA 0.045 45.139 45.100 -0.011 0.000 2.067 86 G HN 0.598 nan 8.290 nan 0.000 0.554 87 L N 1.197 122.411 121.223 -0.014 0.000 3.162 87 L HA -0.186 4.156 4.340 0.004 0.000 0.673 87 L C 0.737 177.606 176.870 -0.002 0.000 1.045 87 L CA 0.927 55.762 54.840 -0.008 0.000 1.297 87 L CB -1.587 40.468 42.059 -0.005 0.000 1.732 87 L HN 0.545 nan 8.230 nan 0.000 0.855 88 S N 3.236 118.938 115.700 0.004 0.000 2.807 88 S HA 0.251 4.724 4.470 0.004 0.000 0.247 88 S C 0.728 175.338 174.600 0.015 0.000 1.078 88 S CA 0.402 58.608 58.200 0.011 0.000 0.867 88 S CB 0.411 63.622 63.200 0.018 0.000 0.797 88 S HN 0.585 nan 8.310 nan 0.000 0.515 89 K N 3.475 123.902 120.400 0.044 0.000 2.206 89 K HA 0.252 4.574 4.320 0.004 0.000 0.268 89 K C -0.299 176.320 176.600 0.032 0.000 1.111 89 K CA -0.202 56.114 56.287 0.048 0.000 0.955 89 K CB 0.780 33.350 32.500 0.117 0.000 1.406 89 K HN 0.407 nan 8.250 nan 0.000 0.427 90 M N 0.692 120.284 119.600 -0.014 0.000 2.436 90 M HA 0.537 5.020 4.480 0.004 0.000 0.331 90 M C -0.940 175.314 176.300 -0.077 0.000 1.135 90 M CA -1.087 54.196 55.300 -0.028 0.000 0.987 90 M CB 1.084 33.658 32.600 -0.043 0.000 1.687 90 M HN 0.042 nan 8.290 nan 0.000 0.445 91 V N 3.776 123.639 119.914 -0.084 0.000 2.808 91 V HA 0.473 4.595 4.120 0.004 0.000 0.308 91 V C -1.166 174.788 176.094 -0.234 0.000 1.099 91 V CA -0.793 61.387 62.300 -0.199 0.000 0.920 91 V CB 2.173 33.837 31.823 -0.265 0.000 1.014 91 V HN 0.886 nan 8.190 nan 0.000 0.425 92 L N 4.405 125.434 121.223 -0.323 0.000 2.255 92 L HA 0.495 4.837 4.340 0.004 0.000 0.289 92 L C 0.033 176.620 176.870 -0.471 0.000 1.046 92 L CA 0.237 54.893 54.840 -0.308 0.000 0.816 92 L CB 0.288 42.201 42.059 -0.244 0.000 1.197 92 L HN 0.630 nan 8.230 nan 0.000 0.427 93 H N 5.518 124.238 119.070 -0.583 0.000 3.004 93 H HA 0.321 4.879 4.556 0.003 0.000 0.267 93 H C 0.156 175.216 175.328 -0.446 0.000 1.165 93 H CA -0.093 55.562 56.048 -0.654 0.000 1.450 93 H CB 0.661 29.621 29.762 -1.337 0.000 1.488 93 H HN 0.816 nan 8.280 nan 0.000 0.478 94 A N 3.412 126.114 122.820 -0.198 0.000 2.450 94 A HA 0.066 4.388 4.320 0.004 0.000 0.255 94 A C 0.959 178.539 177.584 -0.008 0.000 1.096 94 A CA -0.190 51.799 52.037 -0.081 0.000 0.778 94 A CB 0.416 19.392 19.000 -0.041 0.000 1.031 94 A HN 0.822 nan 8.150 nan 0.000 0.494 95 E N 0.570 120.786 120.200 0.027 0.000 2.434 95 E HA 0.074 4.427 4.350 0.004 0.000 0.207 95 E C -0.227 176.392 176.600 0.032 0.000 0.929 95 E CA 0.382 56.815 56.400 0.055 0.000 1.001 95 E CB 0.499 30.258 29.700 0.098 0.000 1.016 95 E HN 0.833 nan 8.360 nan 0.000 0.502 96 Q N 0.446 120.261 119.800 0.025 0.000 2.340 96 Q HA 0.511 4.853 4.340 0.004 0.000 0.276 96 Q C -1.372 174.641 176.000 0.021 0.000 1.048 96 Q CA -0.299 55.514 55.803 0.017 0.000 0.832 96 Q CB 2.970 31.719 28.738 0.018 0.000 1.373 96 Q HN -0.009 nan 8.270 nan 0.000 0.409 97 I N 1.347 121.926 120.570 0.014 0.000 2.533 97 I HA 0.379 4.551 4.170 0.004 0.000 0.290 97 I C -0.842 175.278 176.117 0.005 0.000 1.056 97 I CA -0.533 60.779 61.300 0.020 0.000 1.057 97 I CB 2.244 40.256 38.000 0.021 0.000 1.240 97 I HN 0.586 nan 8.210 nan 0.000 0.423 98 E N 7.109 127.315 120.200 0.009 0.000 2.210 98 E HA 0.496 4.848 4.350 0.004 0.000 0.266 98 E C -1.598 175.002 176.600 -0.000 0.000 0.883 98 E CA -0.708 55.694 56.400 0.003 0.000 0.761 98 E CB 1.783 31.488 29.700 0.008 0.000 1.156 98 E HN 0.525 nan 8.360 nan 0.000 0.412 99 L N 7.315 128.533 121.223 -0.007 0.000 2.268 99 L HA 0.282 4.624 4.340 0.004 0.000 0.289 99 L C 1.600 178.468 176.870 -0.004 0.000 1.064 99 L CA -0.354 54.480 54.840 -0.011 0.000 0.824 99 L CB 0.416 42.465 42.059 -0.018 0.000 1.202 99 L HN 0.738 nan 8.230 nan 0.000 0.433 100 I N -1.734 118.836 120.570 0.000 0.000 2.567 100 I HA -0.151 4.021 4.170 0.004 0.000 0.257 100 I C 0.594 176.711 176.117 0.001 0.000 1.184 100 I CA 1.290 62.592 61.300 0.004 0.000 1.451 100 I CB -0.100 37.906 38.000 0.009 0.000 1.089 100 I HN 0.540 nan 8.210 nan 0.000 0.441 101 D N 1.421 121.820 120.400 -0.002 0.000 2.358 101 D HA 0.235 4.877 4.640 0.004 0.000 0.224 101 D C 0.228 176.526 176.300 -0.004 0.000 1.123 101 D CA 0.223 54.221 54.000 -0.003 0.000 0.833 101 D CB 0.602 41.399 40.800 -0.005 0.000 0.946 101 D HN 0.316 nan 8.370 nan 0.000 0.505 102 S N -0.682 115.015 115.700 -0.004 0.000 2.704 102 S HA 0.445 4.917 4.470 0.004 0.000 0.296 102 S C 0.347 174.946 174.600 -0.002 0.000 1.138 102 S CA -0.802 57.395 58.200 -0.004 0.000 0.875 102 S CB 2.574 65.770 63.200 -0.007 0.000 1.151 102 S HN 0.011 nan 8.310 nan 0.000 0.500 103 V N -0.045 119.868 119.914 -0.002 0.000 2.843 103 V HA 0.453 4.575 4.120 0.004 0.000 0.366 103 V C 0.418 176.512 176.094 -0.000 0.000 1.283 103 V CA 0.052 62.351 62.300 -0.001 0.000 1.303 103 V CB -0.497 31.326 31.823 -0.000 0.000 1.418 103 V HN 1.071 nan 8.190 nan 0.000 0.598 104 D N 0.602 121.002 120.400 -0.001 0.000 2.495 104 D HA -0.212 4.430 4.640 0.004 0.000 0.175 104 D C 0.192 176.492 176.300 -0.000 0.000 1.040 104 D CA 1.677 55.677 54.000 -0.001 0.000 1.049 104 D CB -0.413 40.387 40.800 0.000 0.000 1.105 104 D HN 0.602 nan 8.370 nan 0.000 0.457 105 K N 0.752 121.152 120.400 -0.000 0.000 2.267 105 K HA 0.462 4.784 4.320 0.004 0.000 0.282 105 K C 0.015 176.614 176.600 -0.000 0.000 1.078 105 K CA -0.327 55.960 56.287 0.000 0.000 0.903 105 K CB 1.052 33.552 32.500 0.000 0.000 1.111 105 K HN 0.039 nan 8.250 nan 0.000 0.475 106 L N 3.336 124.561 121.223 0.002 0.000 2.480 106 L HA 0.401 4.743 4.340 0.004 0.000 0.243 106 L C -0.408 176.463 176.870 0.001 0.000 1.315 106 L CA 0.321 55.163 54.840 0.003 0.000 1.231 106 L CB -0.636 41.429 42.059 0.010 0.000 1.444 106 L HN 0.819 nan 8.230 nan 0.000 0.409 107 A N 0.000 122.819 122.820 -0.001 0.000 2.254 107 A HA 0.000 4.322 4.320 0.004 0.000 0.244 107 A CA 0.000 nan 52.037 nan 0.000 0.836 107 A CB 0.000 19.002 19.000 0.004 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486