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 2zjr_1_L DATA FIRST_RESID 8 DATA SEQUENCE RRKLRTRRKV RTTTAASGRL RLSVYRSSKH IYAQIIDDSR GQTLAAASSA DATA SEQUENCE ALKSGNKTDT AAAVGKALAA AAAEKGIKQV VFDRGSYKYH GRVKALADAA DATA SEQUENCE REGG 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.298 176.300 -0.004 0.000 0.893 8 R CA 0.000 56.102 56.100 0.003 0.000 0.921 8 R CB 0.000 30.305 30.300 0.009 0.000 0.687 9 R N 1.855 122.353 120.500 -0.003 0.000 2.316 9 R HA 0.135 4.475 4.340 -0.000 0.000 0.202 9 R C 1.536 177.827 176.300 -0.014 0.000 1.029 9 R CA 1.020 57.115 56.100 -0.008 0.000 1.018 9 R CB -0.075 30.223 30.300 -0.004 0.000 0.888 9 R HN 0.305 nan 8.270 nan 0.000 0.471 10 K N 0.976 121.369 120.400 -0.011 0.000 2.009 10 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 10 K C 2.054 178.644 176.600 -0.018 0.000 1.049 10 K CA 1.231 57.511 56.287 -0.012 0.000 0.929 10 K CB -0.241 32.254 32.500 -0.008 0.000 0.714 10 K HN 0.117 nan 8.250 nan 0.000 0.440 11 L N 1.134 122.344 121.223 -0.022 0.000 2.021 11 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 11 L C 2.815 179.657 176.870 -0.047 0.000 1.074 11 L CA 1.850 56.670 54.840 -0.032 0.000 0.760 11 L CB -0.445 41.591 42.059 -0.038 0.000 0.889 11 L HN 0.314 nan 8.230 nan 0.000 0.433 12 R N -0.493 119.971 120.500 -0.060 0.000 2.115 12 R HA -0.109 4.231 4.340 -0.000 0.000 0.226 12 R C 1.958 178.235 176.300 -0.038 0.000 1.100 12 R CA 1.678 57.736 56.100 -0.070 0.000 0.980 12 R CB -0.790 29.459 30.300 -0.085 0.000 0.875 12 R HN 0.387 nan 8.270 nan 0.000 0.445 13 T N -1.141 113.396 114.554 -0.027 0.000 2.985 13 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 13 T C 1.783 176.475 174.700 -0.012 0.000 1.076 13 T CA 0.608 62.698 62.100 -0.017 0.000 1.135 13 T CB -0.095 68.764 68.868 -0.014 0.000 0.890 13 T HN 0.319 nan 8.240 nan 0.000 0.480 14 R N 0.683 121.174 120.500 -0.015 0.000 2.062 14 R HA 0.149 4.489 4.340 -0.000 0.000 0.231 14 R C 2.895 179.191 176.300 -0.007 0.000 1.136 14 R CA 0.782 56.876 56.100 -0.011 0.000 0.948 14 R CB -0.235 30.057 30.300 -0.013 0.000 0.845 14 R HN 0.121 nan 8.270 nan 0.000 0.430 15 R N 1.524 122.018 120.500 -0.011 0.000 2.070 15 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 15 R C 2.111 178.420 176.300 0.014 0.000 1.138 15 R CA 1.519 57.619 56.100 0.001 0.000 0.936 15 R CB -0.455 29.843 30.300 -0.004 0.000 0.839 15 R HN 0.214 nan 8.270 nan 0.000 0.429 16 K N 0.094 120.498 120.400 0.006 0.000 2.034 16 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 16 K C 2.058 178.665 176.600 0.012 0.000 1.051 16 K CA 1.830 58.124 56.287 0.011 0.000 0.931 16 K CB -0.663 31.836 32.500 -0.001 0.000 0.715 16 K HN 0.034 nan 8.250 nan 0.000 0.446 17 V N 1.515 121.432 119.914 0.005 0.000 2.233 17 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 17 V C 2.425 178.526 176.094 0.010 0.000 1.050 17 V CA 1.949 64.252 62.300 0.005 0.000 1.010 17 V CB -0.373 31.451 31.823 0.000 0.000 0.637 17 V HN 0.344 nan 8.190 nan 0.000 0.444 18 R N -0.513 119.995 120.500 0.012 0.000 2.117 18 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 18 R C 0.939 177.257 176.300 0.031 0.000 1.143 18 R CA 1.545 57.655 56.100 0.017 0.000 0.968 18 R CB -0.666 29.641 30.300 0.012 0.000 0.863 18 R HN 0.528 nan 8.270 nan 0.000 0.444 19 T N 1.868 116.447 114.554 0.041 0.000 2.759 19 T HA 0.001 4.351 4.350 -0.000 0.000 0.273 19 T C -0.308 174.411 174.700 0.031 0.000 0.938 19 T CA 0.282 62.417 62.100 0.057 0.000 1.197 19 T CB 0.618 69.526 68.868 0.067 0.000 0.887 19 T HN 0.196 nan 8.240 nan 0.000 0.540 20 T N 4.466 119.036 114.554 0.028 0.000 2.926 20 T HA 0.103 4.453 4.350 -0.000 0.000 0.307 20 T C 1.553 176.256 174.700 0.004 0.000 1.059 20 T CA -0.335 61.773 62.100 0.013 0.000 1.122 20 T CB 0.988 69.863 68.868 0.012 0.000 0.972 20 T HN 0.533 nan 8.240 nan 0.000 0.545 21 T N 2.196 116.750 114.554 -0.000 0.000 3.311 21 T HA 0.215 4.565 4.350 -0.000 0.000 0.202 21 T C 2.247 176.942 174.700 -0.009 0.000 0.880 21 T CA 0.430 62.526 62.100 -0.005 0.000 2.029 21 T CB -0.571 68.294 68.868 -0.005 0.000 1.693 21 T HN 0.635 nan 8.240 nan 0.000 0.438 22 A N 1.017 123.833 122.820 -0.008 0.000 1.898 22 A HA 0.347 4.667 4.320 -0.000 0.000 0.214 22 A C 2.535 180.115 177.584 -0.007 0.000 1.183 22 A CA 1.619 53.651 52.037 -0.008 0.000 0.622 22 A CB -1.242 17.753 19.000 -0.007 0.000 0.824 22 A HN 0.577 nan 8.150 nan 0.000 0.444 23 A N -0.214 122.603 122.820 -0.005 0.000 2.042 23 A HA -0.138 4.182 4.320 -0.000 0.000 0.222 23 A C 2.361 179.942 177.584 -0.004 0.000 1.167 23 A CA 2.224 54.259 52.037 -0.003 0.000 0.649 23 A CB -0.744 18.256 19.000 -0.001 0.000 0.809 23 A HN 0.455 nan 8.150 nan 0.000 0.457 24 S N -2.063 113.633 115.700 -0.006 0.000 2.355 24 S HA 0.287 4.757 4.470 -0.000 0.000 0.210 24 S C 1.942 176.534 174.600 -0.015 0.000 1.035 24 S CA 1.931 60.125 58.200 -0.010 0.000 1.011 24 S CB -0.495 62.696 63.200 -0.015 0.000 1.000 24 S HN 1.643 nan 8.310 nan 0.000 0.423 25 G N 0.919 109.708 108.800 -0.017 0.000 2.397 25 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.211 25 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.211 25 G C 0.359 175.243 174.900 -0.026 0.000 1.077 25 G CA 0.100 45.189 45.100 -0.018 0.000 0.649 25 G HN 0.420 nan 8.290 nan 0.000 0.511 26 R N 0.101 120.580 120.500 -0.035 0.000 3.073 26 R HA 0.515 4.855 4.340 -0.000 0.000 0.290 26 R C 0.329 176.597 176.300 -0.054 0.000 1.130 26 R CA 0.498 56.567 56.100 -0.052 0.000 1.186 26 R CB -0.043 30.213 30.300 -0.074 0.000 1.166 26 R HN 0.367 nan 8.270 nan 0.000 0.563 27 L N 0.378 121.559 121.223 -0.072 0.000 2.333 27 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 27 L C -0.266 176.553 176.870 -0.085 0.000 1.010 27 L CA -1.001 53.801 54.840 -0.063 0.000 0.818 27 L CB 1.859 43.888 42.059 -0.051 0.000 1.306 27 L HN 0.611 nan 8.230 nan 0.000 0.430 28 R N 1.534 121.999 120.500 -0.057 0.000 2.589 28 R HA 0.756 5.096 4.340 -0.000 0.000 0.293 28 R C -1.353 174.934 176.300 -0.023 0.000 0.963 28 R CA -0.798 55.271 56.100 -0.052 0.000 0.905 28 R CB 1.794 32.082 30.300 -0.020 0.000 1.144 28 R HN 0.425 nan 8.270 nan 0.000 0.459 29 L N 2.492 123.709 121.223 -0.009 0.000 2.298 29 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 29 L C -0.022 176.900 176.870 0.087 0.000 1.013 29 L CA -0.021 54.840 54.840 0.035 0.000 0.824 29 L CB 1.678 43.757 42.059 0.033 0.000 1.221 29 L HN 1.000 nan 8.230 nan 0.000 0.418 30 S N 4.558 120.313 115.700 0.091 0.000 2.477 30 S HA 0.813 5.283 4.470 -0.000 0.000 0.261 30 S C -0.018 174.693 174.600 0.184 0.000 1.197 30 S CA 0.187 58.464 58.200 0.128 0.000 1.015 30 S CB 1.278 64.537 63.200 0.098 0.000 1.077 30 S HN 1.931 nan 8.310 nan 0.000 0.505 31 V N -0.253 119.810 119.914 0.247 0.000 2.841 31 V HA 0.322 4.442 4.120 -0.000 0.000 0.251 31 V C -1.897 174.477 176.094 0.466 0.000 1.757 31 V CA -0.687 61.791 62.300 0.295 0.000 0.865 31 V CB 0.798 32.775 31.823 0.257 0.000 1.254 31 V HN 1.059 nan 8.190 nan 0.000 0.483 32 Y N 6.108 126.537 120.300 0.215 0.000 2.756 32 Y HA 0.540 5.090 4.550 -0.000 0.000 0.300 32 Y C 1.371 177.260 175.900 -0.018 0.000 1.113 32 Y CA -0.669 57.564 58.100 0.222 0.000 1.291 32 Y CB 0.279 38.842 38.460 0.173 0.000 1.175 32 Y HN 0.744 nan 8.280 nan 0.000 0.534 33 R N -0.026 120.276 120.500 -0.330 0.000 4.218 33 R HA -0.024 4.316 4.340 -0.000 0.000 0.208 33 R C 1.851 177.600 176.300 -0.918 0.000 2.100 33 R CA 0.589 56.339 56.100 -0.583 0.000 1.727 33 R CB -0.160 29.882 30.300 -0.430 0.000 1.186 33 R HN 0.239 nan 8.270 nan 0.000 0.645 34 S N -1.121 114.068 115.700 -0.852 0.000 2.441 34 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 34 S C 1.105 175.478 174.600 -0.377 0.000 1.043 34 S CA 0.357 58.246 58.200 -0.517 0.000 0.948 34 S CB 0.289 63.407 63.200 -0.137 0.000 0.810 34 S HN 0.388 nan 8.310 nan 0.000 0.504 35 S N 0.086 115.500 115.700 -0.476 0.000 2.647 35 S HA 0.488 4.958 4.470 -0.000 0.000 0.284 35 S C -0.387 174.077 174.600 -0.226 0.000 1.134 35 S CA -0.545 57.485 58.200 -0.283 0.000 1.027 35 S CB 0.446 63.491 63.200 -0.258 0.000 1.180 35 S HN 0.160 nan 8.310 nan 0.000 0.521 36 K N 1.585 121.914 120.400 -0.118 0.000 2.832 36 K HA 0.257 4.577 4.320 -0.000 0.000 0.211 36 K C -0.480 176.103 176.600 -0.029 0.000 1.112 36 K CA -0.031 56.203 56.287 -0.089 0.000 1.108 36 K CB -0.356 32.103 32.500 -0.069 0.000 0.899 36 K HN 0.644 nan 8.250 nan 0.000 0.464 37 H N 0.386 119.349 119.070 -0.178 0.000 2.674 37 H HA 0.258 4.814 4.556 -0.000 0.000 0.235 37 H C 0.063 175.237 175.328 -0.256 0.000 1.330 37 H CA -1.685 54.244 56.048 -0.199 0.000 1.052 37 H CB -0.625 29.063 29.762 -0.124 0.000 1.954 37 H HN 0.190 nan 8.280 nan 0.000 0.566 38 I N 0.130 120.615 120.570 -0.142 0.000 3.558 38 I HA -0.122 4.048 4.170 -0.000 0.000 0.204 38 I C -0.227 175.762 176.117 -0.213 0.000 1.400 38 I CA 1.304 62.537 61.300 -0.113 0.000 0.982 38 I CB 0.241 38.209 38.000 -0.053 0.000 1.592 38 I HN 0.496 nan 8.210 nan 0.000 0.902 39 Y N 1.514 121.844 120.300 0.050 0.000 2.922 39 Y HA 0.379 4.929 4.550 -0.000 0.000 0.294 39 Y C 1.109 177.040 175.900 0.052 0.000 0.979 39 Y CA -0.151 57.975 58.100 0.042 0.000 1.228 39 Y CB -0.202 38.261 38.460 0.006 0.000 1.425 39 Y HN 0.799 nan 8.280 nan 0.000 0.588 40 A N 2.148 125.089 122.820 0.201 0.000 1.860 40 A HA -0.287 4.033 4.320 -0.000 0.000 0.246 40 A C 0.364 178.026 177.584 0.129 0.000 1.217 40 A CA 1.226 53.349 52.037 0.144 0.000 0.766 40 A CB -1.131 17.931 19.000 0.105 0.000 1.122 40 A HN 0.634 nan 8.150 nan 0.000 0.316 41 Q N -0.206 119.668 119.800 0.123 0.000 2.299 41 Q HA 0.599 4.939 4.340 -0.000 0.000 0.246 41 Q C -0.339 175.686 176.000 0.042 0.000 0.935 41 Q CA -0.461 55.382 55.803 0.067 0.000 0.887 41 Q CB 0.724 29.475 28.738 0.022 0.000 1.223 41 Q HN 0.631 nan 8.270 nan 0.000 0.439 42 I N 4.484 125.066 120.570 0.021 0.000 2.447 42 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 42 I C -1.429 174.684 176.117 -0.007 0.000 1.023 42 I CA -0.732 60.572 61.300 0.007 0.000 1.083 42 I CB 1.405 39.408 38.000 0.006 0.000 1.245 42 I HN 0.583 nan 8.210 nan 0.000 0.434 43 I N 6.176 126.738 120.570 -0.013 0.000 2.785 43 I HA 0.425 4.595 4.170 -0.000 0.000 0.302 43 I C -0.183 175.922 176.117 -0.021 0.000 1.069 43 I CA -0.628 60.661 61.300 -0.018 0.000 1.045 43 I CB 1.698 39.686 38.000 -0.021 0.000 1.236 43 I HN 0.404 nan 8.210 nan 0.000 0.429 44 D N 4.576 124.965 120.400 -0.020 0.000 2.233 44 D HA 0.108 4.748 4.640 -0.000 0.000 0.240 44 D C 0.482 176.770 176.300 -0.019 0.000 1.074 44 D CA -0.231 53.757 54.000 -0.020 0.000 0.838 44 D CB 1.240 42.030 40.800 -0.017 0.000 1.124 44 D HN 0.696 nan 8.370 nan 0.000 0.475 45 D N 3.318 123.707 120.400 -0.019 0.000 1.708 45 D HA -0.417 4.223 4.640 -0.000 0.000 0.603 45 D C 1.430 177.721 176.300 -0.015 0.000 0.756 45 D CA 2.603 56.593 54.000 -0.017 0.000 1.689 45 D CB -1.197 39.594 40.800 -0.016 0.000 0.704 45 D HN 0.544 nan 8.370 nan 0.000 0.306 46 S N 1.651 117.343 115.700 -0.013 0.000 2.499 46 S HA -0.202 4.268 4.470 -0.000 0.000 0.206 46 S C 0.964 175.556 174.600 -0.014 0.000 1.165 46 S CA 0.561 58.754 58.200 -0.012 0.000 1.503 46 S CB -0.945 62.248 63.200 -0.011 0.000 1.004 46 S HN 0.433 nan 8.310 nan 0.000 0.385 47 R N 2.459 122.951 120.500 -0.013 0.000 2.486 47 R HA 0.177 4.517 4.340 -0.000 0.000 0.304 47 R C 0.784 177.074 176.300 -0.017 0.000 0.913 47 R CA 0.356 56.447 56.100 -0.014 0.000 1.124 47 R CB -0.702 29.590 30.300 -0.013 0.000 0.891 47 R HN 0.655 nan 8.270 nan 0.000 0.410 48 G N 4.021 112.810 108.800 -0.019 0.000 2.909 48 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.269 48 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.269 48 G C -0.211 174.674 174.900 -0.025 0.000 0.726 48 G CA -0.203 44.883 45.100 -0.023 0.000 2.082 48 G HN 0.569 nan 8.290 nan 0.000 0.588 49 Q N 0.560 120.346 119.800 -0.023 0.000 2.321 49 Q HA 0.294 4.634 4.340 -0.000 0.000 0.270 49 Q C -0.720 175.266 176.000 -0.022 0.000 1.032 49 Q CA -0.470 55.319 55.803 -0.022 0.000 0.784 49 Q CB 2.274 31.002 28.738 -0.017 0.000 1.264 49 Q HN 0.233 nan 8.270 nan 0.000 0.448 50 T N 3.647 118.186 114.554 -0.025 0.000 2.728 50 T HA 0.183 4.533 4.350 -0.000 0.000 0.296 50 T C 0.762 175.453 174.700 -0.014 0.000 0.940 50 T CA -0.293 61.793 62.100 -0.023 0.000 1.013 50 T CB 0.608 69.456 68.868 -0.034 0.000 0.912 50 T HN 0.311 nan 8.240 nan 0.000 0.484 51 L N 2.997 124.214 121.223 -0.010 0.000 1.995 51 L HA 0.264 4.604 4.340 -0.000 0.000 0.206 51 L C 2.248 179.119 176.870 0.002 0.000 1.098 51 L CA 1.476 56.313 54.840 -0.005 0.000 0.762 51 L CB -1.253 40.803 42.059 -0.006 0.000 0.900 51 L HN 0.733 nan 8.230 nan 0.000 0.441 52 A N -0.845 121.979 122.820 0.006 0.000 3.789 52 A HA 0.597 4.917 4.320 -0.000 0.000 0.163 52 A C 0.357 177.956 177.584 0.026 0.000 1.580 52 A CA 0.659 52.705 52.037 0.016 0.000 0.919 52 A CB -0.988 18.022 19.000 0.017 0.000 1.117 52 A HN 0.998 nan 8.150 nan 0.000 0.453 53 A N -3.416 119.427 122.820 0.039 0.000 2.434 53 A HA 0.564 4.884 4.320 -0.000 0.000 0.686 53 A C -0.363 177.269 177.584 0.079 0.000 0.138 53 A CA 0.111 52.187 52.037 0.064 0.000 0.026 53 A CB -1.372 17.663 19.000 0.059 0.000 3.972 53 A HN 2.510 nan 8.150 nan 0.000 0.548 54 A N 2.818 125.698 122.820 0.100 0.000 3.005 54 A HA 0.778 5.098 4.320 -0.000 0.000 0.308 54 A C 0.661 178.305 177.584 0.099 0.000 1.173 54 A CA 0.924 53.014 52.037 0.088 0.000 0.796 54 A CB -0.437 18.598 19.000 0.060 0.000 1.325 54 A HN 2.561 nan 8.150 nan 0.000 0.467 55 S N 0.896 116.675 115.700 0.131 0.000 2.110 55 S HA 0.379 4.849 4.470 -0.000 0.000 0.152 55 S C 0.819 175.432 174.600 0.022 0.000 1.404 55 S CA 1.058 59.303 58.200 0.075 0.000 2.390 55 S CB 0.017 63.234 63.200 0.029 0.000 0.276 55 S HN 1.023 nan 8.310 nan 0.000 0.349 56 S N -0.944 114.753 115.700 -0.006 0.000 2.824 56 S HA 0.499 4.969 4.470 -0.000 0.000 0.216 56 S C 0.669 175.250 174.600 -0.032 0.000 0.755 56 S CA -0.016 58.176 58.200 -0.014 0.000 1.122 56 S CB -0.267 62.919 63.200 -0.024 0.000 1.416 56 S HN 0.819 nan 8.310 nan 0.000 0.522 57 A N 1.659 124.465 122.820 -0.023 0.000 1.854 57 A HA 0.520 4.840 4.320 -0.000 0.000 0.214 57 A C 1.506 179.068 177.584 -0.036 0.000 1.192 57 A CA 1.133 53.137 52.037 -0.054 0.000 0.611 57 A CB -0.662 18.347 19.000 0.015 0.000 0.832 57 A HN 0.852 nan 8.150 nan 0.000 0.442 58 A N 0.440 123.259 122.820 -0.002 0.000 2.898 58 A HA 0.473 4.793 4.320 -0.000 0.000 0.288 58 A C 0.442 178.018 177.584 -0.013 0.000 1.771 58 A CA 0.182 52.218 52.037 -0.002 0.000 1.383 58 A CB -1.714 17.293 19.000 0.013 0.000 1.028 58 A HN 0.936 nan 8.150 nan 0.000 0.595 59 L N -0.495 120.712 121.223 -0.027 0.000 1.535 59 L HA -0.255 4.085 4.340 -0.000 0.000 0.352 59 L C 1.215 178.067 176.870 -0.030 0.000 1.047 59 L CA 0.859 55.682 54.840 -0.028 0.000 1.223 59 L CB -0.566 41.482 42.059 -0.018 0.000 0.517 59 L HN 0.781 nan 8.230 nan 0.000 0.233 60 K N -0.736 119.647 120.400 -0.028 0.000 2.504 60 K HA 0.104 4.424 4.320 -0.000 0.000 0.189 60 K C 0.387 176.973 176.600 -0.022 0.000 1.803 60 K CA 0.852 57.122 56.287 -0.027 0.000 1.040 60 K CB 0.354 32.833 32.500 -0.036 0.000 1.587 60 K HN 1.625 nan 8.250 nan 0.000 0.584 61 S N -0.321 115.367 115.700 -0.021 0.000 3.561 61 S HA -0.137 4.333 4.470 -0.000 0.000 0.318 61 S C 1.191 175.780 174.600 -0.019 0.000 1.181 61 S CA 2.108 60.298 58.200 -0.017 0.000 0.916 61 S CB -2.343 60.849 63.200 -0.014 0.000 0.966 61 S HN 1.779 nan 8.310 nan 0.000 0.550 62 G N 0.658 109.444 108.800 -0.023 0.000 2.313 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 62 G C -0.210 174.674 174.900 -0.026 0.000 1.023 62 G CA -0.050 45.036 45.100 -0.023 0.000 0.626 62 G HN 1.015 nan 8.290 nan 0.000 0.503 63 N N 1.600 120.284 118.700 -0.026 0.000 2.497 63 N HA 0.483 5.223 4.740 -0.000 0.000 0.271 63 N C 1.101 176.590 175.510 -0.035 0.000 1.142 63 N CA 0.380 53.413 53.050 -0.029 0.000 0.965 63 N CB 0.761 39.232 38.487 -0.026 0.000 1.077 63 N HN 0.431 nan 8.380 nan 0.000 0.462 64 K N -0.158 120.218 120.400 -0.040 0.000 2.574 64 K HA 0.020 4.340 4.320 -0.000 0.000 0.215 64 K C 1.104 177.670 176.600 -0.057 0.000 1.485 64 K CA 0.514 56.772 56.287 -0.048 0.000 1.006 64 K CB -0.172 32.299 32.500 -0.049 0.000 1.254 64 K HN 0.567 nan 8.250 nan 0.000 0.580 65 T N -1.460 113.062 114.554 -0.053 0.000 2.978 65 T HA 0.127 4.477 4.350 -0.000 0.000 0.248 65 T C 1.083 175.753 174.700 -0.049 0.000 1.018 65 T CA 0.333 62.398 62.100 -0.059 0.000 1.026 65 T CB 0.143 68.980 68.868 -0.052 0.000 1.032 65 T HN -0.027 nan 8.240 nan 0.000 0.485 66 D N 2.639 123.014 120.400 -0.041 0.000 2.120 66 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 66 D C 1.999 178.279 176.300 -0.033 0.000 0.972 66 D CA 1.871 55.850 54.000 -0.035 0.000 0.837 66 D CB -0.569 40.213 40.800 -0.029 0.000 0.989 66 D HN 0.582 nan 8.370 nan 0.000 0.469 67 T N 0.535 115.070 114.554 -0.032 0.000 3.118 67 T HA 0.070 4.420 4.350 -0.000 0.000 0.269 67 T C 1.800 176.484 174.700 -0.026 0.000 1.166 67 T CA 0.622 62.706 62.100 -0.026 0.000 1.073 67 T CB -0.292 68.561 68.868 -0.026 0.000 0.884 67 T HN 0.183 nan 8.240 nan 0.000 0.550 68 A N 2.737 125.537 122.820 -0.034 0.000 2.182 68 A HA -0.190 4.130 4.320 -0.000 0.000 0.235 68 A C 2.739 180.309 177.584 -0.025 0.000 1.757 68 A CA 2.773 54.788 52.037 -0.037 0.000 0.923 68 A CB -1.703 17.269 19.000 -0.047 0.000 0.784 68 A HN 0.922 nan 8.150 nan 0.000 0.514 69 A N -1.306 121.500 122.820 -0.024 0.000 2.125 69 A HA 0.218 4.538 4.320 -0.000 0.000 0.219 69 A C 2.438 180.019 177.584 -0.004 0.000 1.156 69 A CA 2.147 54.176 52.037 -0.013 0.000 0.671 69 A CB -1.102 17.889 19.000 -0.015 0.000 0.794 69 A HN 1.585 nan 8.150 nan 0.000 0.459 70 A N -0.227 122.589 122.820 -0.007 0.000 1.883 70 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 70 A C 2.396 179.983 177.584 0.005 0.000 1.186 70 A CA 2.155 54.191 52.037 -0.003 0.000 0.624 70 A CB -1.165 17.831 19.000 -0.007 0.000 0.822 70 A HN 1.184 nan 8.150 nan 0.000 0.444 71 V N -0.219 119.698 119.914 0.006 0.000 2.453 71 V HA 0.019 4.139 4.120 -0.000 0.000 0.247 71 V C 2.217 178.326 176.094 0.026 0.000 1.048 71 V CA 2.447 64.757 62.300 0.017 0.000 1.049 71 V CB -1.015 30.817 31.823 0.015 0.000 0.672 71 V HN 0.479 nan 8.190 nan 0.000 0.457 72 G N -0.303 108.510 108.800 0.021 0.000 2.402 72 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 72 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 72 G C 1.650 176.567 174.900 0.028 0.000 1.162 72 G CA 0.971 46.089 45.100 0.030 0.000 0.777 72 G HN 0.571 nan 8.290 nan 0.000 0.539 73 K N 0.458 120.869 120.400 0.019 0.000 2.228 73 K HA 0.238 4.558 4.320 -0.000 0.000 0.202 73 K C 2.611 179.222 176.600 0.018 0.000 1.051 73 K CA 0.869 57.167 56.287 0.017 0.000 0.960 73 K CB -0.163 32.343 32.500 0.011 0.000 0.743 73 K HN 0.195 nan 8.250 nan 0.000 0.458 74 A N 0.830 123.662 122.820 0.019 0.000 2.066 74 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 74 A C 1.814 179.414 177.584 0.028 0.000 1.157 74 A CA 0.755 52.805 52.037 0.022 0.000 0.670 74 A CB -0.199 18.814 19.000 0.022 0.000 0.804 74 A HN 0.339 nan 8.150 nan 0.000 0.453 75 L N -0.973 120.269 121.223 0.032 0.000 2.187 75 L HA 0.322 4.662 4.340 -0.000 0.000 0.197 75 L C 2.656 179.543 176.870 0.028 0.000 1.090 75 L CA 1.736 56.598 54.840 0.036 0.000 0.781 75 L CB -1.056 41.030 42.059 0.045 0.000 0.956 75 L HN 0.253 nan 8.230 nan 0.000 0.463 76 A N 0.218 123.054 122.820 0.027 0.000 1.896 76 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 76 A C 2.450 180.045 177.584 0.018 0.000 1.206 76 A CA 2.857 54.907 52.037 0.022 0.000 0.647 76 A CB -1.534 17.480 19.000 0.024 0.000 0.828 76 A HN 0.635 nan 8.150 nan 0.000 0.455 77 A N -0.392 122.439 122.820 0.018 0.000 1.884 77 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 77 A C 2.572 180.165 177.584 0.015 0.000 1.197 77 A CA 3.070 55.116 52.037 0.015 0.000 0.637 77 A CB -1.396 17.613 19.000 0.015 0.000 0.827 77 A HN 1.401 nan 8.150 nan 0.000 0.450 78 A N -0.253 122.578 122.820 0.019 0.000 1.848 78 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 78 A C 2.627 180.220 177.584 0.015 0.000 1.220 78 A CA 3.356 55.405 52.037 0.019 0.000 0.645 78 A CB -1.588 17.427 19.000 0.026 0.000 0.842 78 A HN 1.571 nan 8.150 nan 0.000 0.451 79 A N -0.516 122.312 122.820 0.015 0.000 1.916 79 A HA -0.172 4.148 4.320 -0.000 0.000 0.224 79 A C 2.617 180.205 177.584 0.007 0.000 1.366 79 A CA 3.790 55.832 52.037 0.009 0.000 0.692 79 A CB -1.585 17.419 19.000 0.006 0.000 0.841 79 A HN 1.790 nan 8.150 nan 0.000 0.480 80 A N -0.625 122.199 122.820 0.007 0.000 1.984 80 A HA -0.286 4.034 4.320 -0.000 0.000 0.224 80 A C 1.542 179.129 177.584 0.005 0.000 1.256 80 A CA 2.056 54.097 52.037 0.006 0.000 0.679 80 A CB -0.729 18.275 19.000 0.007 0.000 0.829 80 A HN 0.717 nan 8.150 nan 0.000 0.483 81 E N -0.825 119.379 120.200 0.007 0.000 2.545 81 E HA 0.086 4.436 4.350 -0.000 0.000 0.271 81 E C 0.102 176.706 176.600 0.005 0.000 1.508 81 E CA -0.019 56.385 56.400 0.007 0.000 1.774 81 E CB 0.094 29.799 29.700 0.008 0.000 1.460 81 E HN 0.464 nan 8.360 nan 0.000 0.449 82 K N -1.489 118.913 120.400 0.004 0.000 2.183 82 K HA 0.045 4.365 4.320 -0.000 0.000 0.145 82 K C 0.328 176.928 176.600 -0.000 0.000 2.020 82 K CA 0.535 56.823 56.287 0.002 0.000 1.116 82 K CB 0.604 33.105 32.500 0.002 0.000 2.056 82 K HN 0.294 nan 8.250 nan 0.000 0.480 83 G N 2.953 111.753 108.800 0.000 0.000 2.547 83 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 83 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 83 G C -0.662 174.235 174.900 -0.004 0.000 0.871 83 G CA -0.162 44.938 45.100 -0.001 0.000 1.142 83 G HN 0.067 nan 8.290 nan 0.000 0.362 84 I N 1.539 122.106 120.570 -0.004 0.000 2.447 84 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 84 I C 0.974 177.084 176.117 -0.011 0.000 1.023 84 I CA -0.762 60.532 61.300 -0.009 0.000 1.083 84 I CB 1.806 39.799 38.000 -0.012 0.000 1.245 84 I HN 0.534 nan 8.210 nan 0.000 0.434 85 K N 3.748 124.140 120.400 -0.013 0.000 2.141 85 K HA 0.238 4.558 4.320 -0.000 0.000 0.202 85 K C 0.014 176.601 176.600 -0.022 0.000 1.045 85 K CA 0.658 56.937 56.287 -0.013 0.000 0.971 85 K CB 0.474 32.967 32.500 -0.010 0.000 0.795 85 K HN 0.464 nan 8.250 nan 0.000 0.459 86 Q N 1.561 121.342 119.800 -0.031 0.000 2.322 86 Q HA 0.365 4.705 4.340 -0.000 0.000 0.265 86 Q C -0.931 175.025 176.000 -0.073 0.000 0.985 86 Q CA -0.554 55.220 55.803 -0.049 0.000 0.849 86 Q CB 2.210 30.922 28.738 -0.043 0.000 1.274 86 Q HN 0.038 nan 8.270 nan 0.000 0.449 87 V N 1.008 120.854 119.914 -0.113 0.000 3.167 87 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 87 V C -0.677 175.230 176.094 -0.310 0.000 1.207 87 V CA -0.876 61.330 62.300 -0.156 0.000 1.059 87 V CB 2.748 34.499 31.823 -0.120 0.000 1.079 87 V HN 0.495 nan 8.190 nan 0.000 0.446 88 V N 0.603 120.290 119.914 -0.378 0.000 2.655 88 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 88 V C -0.667 175.106 176.094 -0.536 0.000 1.082 88 V CA -0.656 61.207 62.300 -0.729 0.000 0.899 88 V CB 1.459 33.016 31.823 -0.444 0.000 1.014 88 V HN 0.742 nan 8.190 nan 0.000 0.429 89 F N 2.426 122.398 119.950 0.036 0.000 2.573 89 F HA 0.179 4.706 4.527 -0.000 0.000 0.345 89 F C 0.994 176.827 175.800 0.055 0.000 1.273 89 F CA -1.112 56.925 58.000 0.061 0.000 1.190 89 F CB -0.945 38.098 39.000 0.071 0.000 1.654 89 F HN 0.730 nan 8.300 nan 0.000 0.682 90 D N 3.457 123.976 120.400 0.199 0.000 2.801 90 D HA -0.038 4.602 4.640 -0.000 0.000 0.232 90 D C 0.892 177.288 176.300 0.159 0.000 1.128 90 D CA -0.429 53.671 54.000 0.166 0.000 1.003 90 D CB 0.254 41.105 40.800 0.084 0.000 1.110 90 D HN 0.491 nan 8.370 nan 0.000 0.477 91 R N 0.244 120.869 120.500 0.208 0.000 3.255 91 R HA 0.244 4.584 4.340 -0.000 0.000 0.268 91 R C 0.233 176.570 176.300 0.062 0.000 1.121 91 R CA 0.441 56.657 56.100 0.193 0.000 1.133 91 R CB -0.804 29.644 30.300 0.247 0.000 1.038 91 R HN 0.196 nan 8.270 nan 0.000 0.523 92 G N -1.335 107.422 108.800 -0.072 0.000 3.356 92 G HA2 0.193 4.153 3.960 -0.000 0.000 0.178 92 G HA3 0.193 4.153 3.960 -0.000 0.000 0.178 92 G C 0.608 175.293 174.900 -0.358 0.000 1.130 92 G CA 0.074 44.983 45.100 -0.318 0.000 0.800 92 G HN 0.526 nan 8.290 nan 0.000 0.669 93 S N -0.274 115.077 115.700 -0.581 0.000 2.399 93 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 93 S C 0.698 175.234 174.600 -0.107 0.000 1.022 93 S CA 0.638 58.665 58.200 -0.288 0.000 0.983 93 S CB -0.642 62.416 63.200 -0.236 0.000 0.803 93 S HN 0.390 nan 8.310 nan 0.000 0.480 94 Y N 2.817 123.150 120.300 0.054 0.000 2.849 94 Y HA -0.025 4.525 4.550 -0.000 0.000 0.362 94 Y C 0.813 176.761 175.900 0.080 0.000 1.320 94 Y CA -0.319 57.813 58.100 0.055 0.000 1.678 94 Y CB -0.594 37.902 38.460 0.060 0.000 1.220 94 Y HN 0.059 nan 8.280 nan 0.000 0.518 95 K N 5.121 125.646 120.400 0.208 0.000 2.715 95 K HA -0.052 4.268 4.320 -0.000 0.000 0.248 95 K C -0.442 176.300 176.600 0.238 0.000 1.276 95 K CA -0.368 56.022 56.287 0.171 0.000 1.209 95 K CB -0.514 32.048 32.500 0.104 0.000 1.509 95 K HN 0.647 nan 8.250 nan 0.000 0.261 96 Y N 0.479 120.842 120.300 0.106 0.000 2.987 96 Y HA -0.380 4.170 4.550 -0.000 0.000 0.218 96 Y C 0.560 176.523 175.900 0.105 0.000 1.099 96 Y CA 0.920 59.069 58.100 0.081 0.000 0.818 96 Y CB -1.100 37.367 38.460 0.012 0.000 1.114 96 Y HN 0.541 nan 8.280 nan 0.000 0.451 97 H N -0.488 118.520 119.070 -0.103 0.000 4.055 97 H HA 0.492 5.048 4.556 -0.000 0.000 0.197 97 H C 1.578 176.799 175.328 -0.178 0.000 1.410 97 H CA 1.130 57.115 56.048 -0.105 0.000 1.675 97 H CB -0.007 29.732 29.762 -0.038 0.000 1.589 97 H HN 0.276 nan 8.280 nan 0.000 0.467 98 G N -0.458 108.159 108.800 -0.306 0.000 2.687 98 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.222 98 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.222 98 G C 1.252 176.065 174.900 -0.146 0.000 1.445 98 G CA 0.275 45.192 45.100 -0.305 0.000 0.836 98 G HN 0.504 nan 8.290 nan 0.000 0.598 99 R N 0.111 120.575 120.500 -0.060 0.000 2.178 99 R HA -0.143 4.197 4.340 -0.000 0.000 0.257 99 R C 2.164 178.409 176.300 -0.092 0.000 1.163 99 R CA 2.063 58.119 56.100 -0.073 0.000 0.981 99 R CB -1.115 29.140 30.300 -0.075 0.000 0.878 99 R HN 0.291 nan 8.270 nan 0.000 0.454 100 V N 1.000 120.856 119.914 -0.096 0.000 2.446 100 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 100 V C 2.453 178.460 176.094 -0.145 0.000 1.039 100 V CA 1.746 63.997 62.300 -0.082 0.000 1.045 100 V CB -0.366 31.449 31.823 -0.014 0.000 0.681 100 V HN 0.460 nan 8.190 nan 0.000 0.459 101 K N 0.014 120.232 120.400 -0.302 0.000 2.281 101 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 101 K C 1.850 178.335 176.600 -0.192 0.000 1.046 101 K CA 1.277 57.298 56.287 -0.443 0.000 0.938 101 K CB -0.317 31.855 32.500 -0.547 0.000 0.737 101 K HN 0.594 nan 8.250 nan 0.000 0.458 102 A N 1.780 124.518 122.820 -0.136 0.000 1.848 102 A HA -0.226 4.094 4.320 -0.000 0.000 0.211 102 A C 1.972 179.535 177.584 -0.034 0.000 1.225 102 A CA 1.639 53.631 52.037 -0.076 0.000 0.637 102 A CB -1.166 17.795 19.000 -0.066 0.000 0.867 102 A HN 0.406 nan 8.150 nan 0.000 0.463 103 L N -0.925 120.288 121.223 -0.016 0.000 2.151 103 L HA -0.338 4.002 4.340 -0.000 0.000 0.219 103 L C 2.595 179.492 176.870 0.045 0.000 1.083 103 L CA 1.828 56.680 54.840 0.021 0.000 0.782 103 L CB -0.487 41.595 42.059 0.039 0.000 0.891 103 L HN 0.580 nan 8.230 nan 0.000 0.439 104 A N -0.142 122.705 122.820 0.044 0.000 2.279 104 A HA -0.258 4.062 4.320 -0.000 0.000 0.190 104 A C 1.759 179.392 177.584 0.082 0.000 1.210 104 A CA 1.621 53.720 52.037 0.102 0.000 0.768 104 A CB -1.155 17.898 19.000 0.090 0.000 0.887 104 A HN 0.510 nan 8.150 nan 0.000 0.530 105 D N 0.015 120.451 120.400 0.059 0.000 2.242 105 D HA -0.308 4.332 4.640 -0.000 0.000 0.190 105 D C 2.106 178.429 176.300 0.039 0.000 1.012 105 D CA 2.080 56.111 54.000 0.052 0.000 0.875 105 D CB -0.858 39.952 40.800 0.017 0.000 0.922 105 D HN 0.498 nan 8.370 nan 0.000 0.448 106 A N 1.348 124.181 122.820 0.022 0.000 1.859 106 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 106 A C 2.435 180.036 177.584 0.029 0.000 1.209 106 A CA 3.355 55.402 52.037 0.018 0.000 0.639 106 A CB -1.059 17.947 19.000 0.010 0.000 0.835 106 A HN 0.332 nan 8.150 nan 0.000 0.450 107 A N -1.429 121.415 122.820 0.040 0.000 1.968 107 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 107 A C 1.970 179.583 177.584 0.049 0.000 1.169 107 A CA 1.580 53.643 52.037 0.043 0.000 0.638 107 A CB -0.302 18.729 19.000 0.051 0.000 0.812 107 A HN 0.353 nan 8.150 nan 0.000 0.446 108 R N 0.560 121.101 120.500 0.068 0.000 2.514 108 R HA -0.026 4.314 4.340 -0.000 0.000 0.216 108 R C 0.864 177.197 176.300 0.055 0.000 1.295 108 R CA 1.216 57.362 56.100 0.077 0.000 1.246 108 R CB -0.592 29.779 30.300 0.118 0.000 1.057 108 R HN 0.843 nan 8.270 nan 0.000 0.490 109 E N -5.851 114.373 120.200 0.040 0.000 2.090 109 E HA -0.011 4.339 4.350 -0.000 0.000 0.208 109 E C 1.399 178.012 176.600 0.023 0.000 1.032 109 E CA 0.417 56.835 56.400 0.030 0.000 1.430 109 E CB -0.724 28.993 29.700 0.028 0.000 3.680 109 E HN 0.122 nan 8.360 nan 0.000 1.007 110 G N 1.838 110.652 108.800 0.023 0.000 2.501 110 G HA2 0.068 4.028 3.960 -0.000 0.000 0.220 110 G HA3 0.068 4.028 3.960 -0.000 0.000 0.220 110 G C 0.754 175.664 174.900 0.017 0.000 1.114 110 G CA 0.806 45.917 45.100 0.018 0.000 0.757 110 G HN 0.346 nan 8.290 nan 0.000 0.559 111 G N 0.000 108.811 108.800 0.018 0.000 5.446 111 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 111 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 111 G CA 0.000 45.109 45.100 0.014 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925