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 2qoz_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 I N -0.380 120.196 120.570 0.010 0.000 3.241 2 I HA 0.423 4.593 4.170 -0.000 0.000 0.333 2 I C -0.677 175.447 176.117 0.012 0.000 1.534 2 I CA -0.272 61.034 61.300 0.010 0.000 0.979 2 I CB -0.088 37.918 38.000 0.009 0.000 1.497 2 I HN 0.911 nan 8.210 nan 0.000 0.530 3 R N 0.534 121.042 120.500 0.013 0.000 2.714 3 R HA 0.281 4.621 4.340 -0.000 0.000 0.214 3 R C -0.474 175.835 176.300 0.015 0.000 1.474 3 R CA -0.435 55.674 56.100 0.015 0.000 1.435 3 R CB 0.114 30.425 30.300 0.018 0.000 1.517 3 R HN 0.125 nan 8.270 nan 0.000 0.748 4 E N 2.736 122.944 120.200 0.012 0.000 2.508 4 E HA -0.128 4.221 4.350 -0.000 0.000 0.266 4 E C 0.865 177.473 176.600 0.012 0.000 1.010 4 E CA 0.619 57.026 56.400 0.011 0.000 0.955 4 E CB 0.845 30.550 29.700 0.009 0.000 0.946 4 E HN 0.553 nan 8.360 nan 0.000 0.454 5 E N 3.811 124.017 120.200 0.011 0.000 2.333 5 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 5 E C 1.380 177.986 176.600 0.009 0.000 1.010 5 E CA 0.575 56.981 56.400 0.011 0.000 0.841 5 E CB 0.051 29.755 29.700 0.007 0.000 0.757 5 E HN 0.200 nan 8.360 nan 0.000 0.508 6 R N 0.750 121.254 120.500 0.008 0.000 2.189 6 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 6 R C 1.830 178.136 176.300 0.010 0.000 1.092 6 R CA 0.624 56.728 56.100 0.007 0.000 0.989 6 R CB -0.262 30.041 30.300 0.006 0.000 0.876 6 R HN 0.389 nan 8.270 nan 0.000 0.457 7 L N 0.077 121.307 121.223 0.013 0.000 2.672 7 L HA 0.261 4.601 4.340 -0.000 0.000 0.236 7 L C -0.070 176.813 176.870 0.021 0.000 1.092 7 L CA 0.299 55.148 54.840 0.016 0.000 0.887 7 L CB 0.087 42.156 42.059 0.016 0.000 1.168 7 L HN -0.018 nan 8.230 nan 0.000 0.502 8 L N 3.843 125.079 121.223 0.022 0.000 2.385 8 L HA 0.146 4.486 4.340 -0.000 0.000 0.285 8 L C 0.800 177.689 176.870 0.031 0.000 1.125 8 L CA 0.118 54.976 54.840 0.030 0.000 0.890 8 L CB 0.060 42.137 42.059 0.030 0.000 1.251 8 L HN 0.244 nan 8.230 nan 0.000 0.445 9 K N 1.957 122.380 120.400 0.038 0.000 2.509 9 K HA 0.010 4.330 4.320 -0.000 0.000 0.168 9 K C 0.634 177.264 176.600 0.050 0.000 1.582 9 K CA 0.046 56.356 56.287 0.038 0.000 1.067 9 K CB -0.777 31.736 32.500 0.021 0.000 1.432 9 K HN 0.232 nan 8.250 nan 0.000 0.541 10 V N 1.951 121.897 119.914 0.053 0.000 2.252 10 V HA -0.236 3.884 4.120 -0.000 0.000 0.255 10 V C 1.364 177.499 176.094 0.068 0.000 1.071 10 V CA 1.752 64.086 62.300 0.056 0.000 1.050 10 V CB -0.729 31.128 31.823 0.056 0.000 0.654 10 V HN 0.350 nan 8.190 nan 0.000 0.448 11 L N 1.712 122.989 121.223 0.090 0.000 2.694 11 L HA 0.010 4.350 4.340 -0.000 0.000 0.287 11 L C 1.671 178.596 176.870 0.093 0.000 1.249 11 L CA 0.959 55.865 54.840 0.110 0.000 1.177 11 L CB -1.963 40.212 42.059 0.193 0.000 1.435 11 L HN 0.403 nan 8.230 nan 0.000 0.440 12 R N 1.634 122.170 120.500 0.061 0.000 2.235 12 R HA 0.233 4.573 4.340 -0.000 0.000 0.213 12 R C 0.456 176.770 176.300 0.023 0.000 1.059 12 R CA 0.921 57.042 56.100 0.035 0.000 0.997 12 R CB 0.286 30.598 30.300 0.020 0.000 0.884 12 R HN 0.699 nan 8.270 nan 0.000 0.462 13 A N 0.847 123.686 122.820 0.031 0.000 2.585 13 A HA 0.303 4.623 4.320 -0.000 0.000 0.299 13 A C -2.843 174.757 177.584 0.027 0.000 1.047 13 A CA -1.281 50.765 52.037 0.015 0.000 0.723 13 A CB 1.387 20.363 19.000 -0.040 0.000 1.275 13 A HN -0.153 nan 8.150 nan 0.000 0.408 14 P HA 0.241 nan 4.420 nan 0.000 0.287 14 P C 0.075 177.383 177.300 0.013 0.000 1.307 14 P CA 0.321 63.442 63.100 0.035 0.000 0.777 14 P CB 1.154 32.887 31.700 0.055 0.000 0.883 15 H N 4.806 123.831 119.070 -0.076 0.000 2.265 15 H HA -0.035 4.521 4.556 -0.000 0.000 0.305 15 H C 0.244 175.534 175.328 -0.064 0.000 1.054 15 H CA 1.254 57.249 56.048 -0.089 0.000 1.296 15 H CB -0.708 29.024 29.762 -0.050 0.000 1.395 15 H HN 0.072 nan 8.280 nan 0.000 0.502 16 V N 1.417 121.259 119.914 -0.121 0.000 5.695 16 V HA -0.233 3.887 4.120 -0.000 0.000 0.267 16 V C -0.399 175.516 176.094 -0.299 0.000 0.705 16 V CA 1.182 63.384 62.300 -0.163 0.000 0.971 16 V CB -1.840 29.924 31.823 -0.099 0.000 1.119 16 V HN 0.549 nan 8.190 nan 0.000 0.429 17 S N 2.422 117.923 115.700 -0.332 0.000 2.564 17 S HA 0.702 5.171 4.470 -0.000 0.000 0.274 17 S C -0.194 174.360 174.600 -0.078 0.000 1.124 17 S CA -0.335 57.705 58.200 -0.267 0.000 0.869 17 S CB 2.551 65.474 63.200 -0.462 0.000 1.105 17 S HN 0.950 nan 8.310 nan 0.000 0.472 18 E N 0.572 120.743 120.200 -0.047 0.000 9.206 18 E HA -0.220 4.130 4.350 -0.000 0.000 0.451 18 E C -0.481 176.125 176.600 0.010 0.000 1.404 18 E CA 0.412 56.810 56.400 -0.002 0.000 2.438 18 E CB -0.008 29.710 29.700 0.029 0.000 1.038 18 E HN 0.603 nan 8.360 nan 0.000 0.406 19 K N 0.580 120.991 120.400 0.019 0.000 3.187 19 K HA -0.022 4.298 4.320 -0.000 0.000 0.274 19 K C 0.296 176.919 176.600 0.037 0.000 0.790 19 K CA 0.705 57.005 56.287 0.022 0.000 1.041 19 K CB -0.351 32.162 32.500 0.021 0.000 0.976 19 K HN 0.414 nan 8.250 nan 0.000 0.438 20 A N -0.437 122.410 122.820 0.046 0.000 2.039 20 A HA -0.000 4.320 4.320 -0.000 0.000 0.205 20 A C 1.742 179.365 177.584 0.064 0.000 2.297 20 A CA 0.534 52.614 52.037 0.073 0.000 1.472 20 A CB -0.692 18.373 19.000 0.107 0.000 1.030 20 A HN 0.394 nan 8.150 nan 0.000 0.511 21 S N 0.958 116.690 115.700 0.053 0.000 2.380 21 S HA -0.302 4.168 4.470 -0.000 0.000 0.229 21 S C 1.968 176.567 174.600 -0.001 0.000 1.050 21 S CA 3.032 61.233 58.200 0.003 0.000 1.100 21 S CB -1.942 61.245 63.200 -0.021 0.000 0.984 21 S HN 0.969 nan 8.310 nan 0.000 0.434 22 T N 1.597 116.147 114.554 -0.007 0.000 2.720 22 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 22 T C 2.085 176.789 174.700 0.007 0.000 1.037 22 T CA 1.519 63.614 62.100 -0.008 0.000 1.144 22 T CB -1.207 67.653 68.868 -0.013 0.000 0.864 22 T HN 0.710 nan 8.240 nan 0.000 0.444 23 A N 1.755 124.586 122.820 0.019 0.000 1.908 23 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 23 A C 2.505 180.109 177.584 0.033 0.000 1.181 23 A CA 1.811 53.863 52.037 0.026 0.000 0.627 23 A CB -0.728 18.292 19.000 0.034 0.000 0.818 23 A HN 0.400 nan 8.150 nan 0.000 0.445 24 M N -1.285 118.342 119.600 0.046 0.000 2.077 24 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 24 M C 2.079 178.400 176.300 0.034 0.000 1.070 24 M CA 1.832 57.168 55.300 0.060 0.000 1.125 24 M CB -1.130 31.530 32.600 0.101 0.000 1.339 24 M HN 0.471 nan 8.290 nan 0.000 0.409 25 E N 0.577 120.786 120.200 0.015 0.000 2.070 25 E HA -0.163 4.186 4.350 -0.000 0.000 0.197 25 E C 1.161 177.764 176.600 0.005 0.000 1.004 25 E CA 1.232 57.632 56.400 0.000 0.000 0.805 25 E CB -0.042 29.650 29.700 -0.014 0.000 0.744 25 E HN 0.101 nan 8.360 nan 0.000 0.451 26 K N -0.258 120.146 120.400 0.008 0.000 2.743 26 K HA 0.065 4.385 4.320 -0.000 0.000 0.219 26 K C 0.798 177.405 176.600 0.012 0.000 1.003 26 K CA 0.368 56.660 56.287 0.008 0.000 1.156 26 K CB 0.196 32.700 32.500 0.007 0.000 0.932 26 K HN 0.012 nan 8.250 nan 0.000 0.490 27 S N -0.387 115.321 115.700 0.014 0.000 2.786 27 S HA 0.018 4.488 4.470 -0.000 0.000 0.269 27 S C -0.283 174.327 174.600 0.017 0.000 1.040 27 S CA 0.279 58.489 58.200 0.017 0.000 1.099 27 S CB 0.117 63.331 63.200 0.023 0.000 0.936 27 S HN 0.565 nan 8.310 nan 0.000 0.450 28 N N 0.433 119.145 118.700 0.019 0.000 3.277 28 N HA 0.086 4.826 4.740 -0.000 0.000 0.291 28 N C -0.367 175.156 175.510 0.022 0.000 1.257 28 N CA 0.449 53.510 53.050 0.017 0.000 0.754 28 N CB -0.614 37.885 38.487 0.020 0.000 1.705 28 N HN 0.998 nan 8.380 nan 0.000 0.332 29 T N -1.390 113.179 114.554 0.024 0.000 0.541 29 T HA -0.135 4.215 4.350 -0.000 0.000 0.774 29 T C -0.114 174.579 174.700 -0.012 0.000 0.992 29 T CA 0.640 62.759 62.100 0.032 0.000 4.077 29 T CB -1.304 67.626 68.868 0.103 0.000 2.303 29 T HN 1.842 nan 8.240 nan 0.000 0.398 30 I N 0.350 120.896 120.570 -0.039 0.000 2.750 30 I HA 0.525 4.695 4.170 -0.000 0.000 0.283 30 I C -0.269 175.756 176.117 -0.152 0.000 1.464 30 I CA -0.668 60.571 61.300 -0.102 0.000 1.093 30 I CB 1.196 39.117 38.000 -0.132 0.000 1.417 30 I HN 1.195 nan 8.210 nan 0.000 0.424 31 V N 6.104 125.890 119.914 -0.212 0.000 2.973 31 V HA 0.938 5.058 4.120 -0.000 0.000 0.314 31 V C -0.706 175.331 176.094 -0.095 0.000 1.066 31 V CA -0.369 61.770 62.300 -0.269 0.000 1.021 31 V CB 1.623 33.177 31.823 -0.449 0.000 1.076 31 V HN 0.923 nan 8.190 nan 0.000 0.462 32 L N -0.879 120.329 121.223 -0.025 0.000 3.206 32 L HA 0.447 4.787 4.340 -0.000 0.000 0.260 32 L C -0.672 176.247 176.870 0.083 0.000 0.959 32 L CA -0.937 53.930 54.840 0.044 0.000 1.061 32 L CB 1.351 43.409 42.059 -0.002 0.000 1.760 32 L HN 0.900 nan 8.230 nan 0.000 0.495 33 K N 2.173 122.618 120.400 0.075 0.000 2.491 33 K HA 0.367 4.687 4.320 -0.000 0.000 0.279 33 K C 0.027 176.684 176.600 0.095 0.000 1.026 33 K CA 0.430 56.770 56.287 0.088 0.000 1.070 33 K CB 0.713 33.122 32.500 -0.152 0.000 0.887 33 K HN 0.911 nan 8.250 nan 0.000 0.481 34 V N 2.166 122.167 119.914 0.144 0.000 2.562 34 V HA 0.518 4.638 4.120 -0.000 0.000 0.274 34 V C 0.293 176.451 176.094 0.107 0.000 1.075 34 V CA 0.023 62.386 62.300 0.104 0.000 1.204 34 V CB -0.637 31.239 31.823 0.089 0.000 1.478 34 V HN 1.122 nan 8.190 nan 0.000 0.622 35 A N 1.549 124.435 122.820 0.109 0.000 5.581 35 A HA -0.227 4.093 4.320 -0.000 0.000 0.286 35 A C 1.388 179.046 177.584 0.125 0.000 2.048 35 A CA 1.724 53.822 52.037 0.101 0.000 0.715 35 A CB -1.583 17.458 19.000 0.068 0.000 1.192 35 A HN 0.728 nan 8.150 nan 0.000 0.364 36 K N -2.219 118.233 120.400 0.086 0.000 2.658 36 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 36 K C 1.224 177.851 176.600 0.045 0.000 1.563 36 K CA 0.909 57.237 56.287 0.069 0.000 1.129 36 K CB -0.010 32.528 32.500 0.064 0.000 1.507 36 K HN 0.576 nan 8.250 nan 0.000 0.581 37 D N 1.612 122.037 120.400 0.042 0.000 2.077 37 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 37 D C 1.343 177.662 176.300 0.031 0.000 0.983 37 D CA 1.575 55.594 54.000 0.031 0.000 0.841 37 D CB -0.300 40.518 40.800 0.029 0.000 0.992 37 D HN 0.288 nan 8.370 nan 0.000 0.450 38 A N -0.627 122.215 122.820 0.037 0.000 5.649 38 A HA -0.311 4.009 4.320 -0.000 0.000 0.334 38 A C 1.339 178.941 177.584 0.029 0.000 1.768 38 A CA 3.440 55.499 52.037 0.038 0.000 0.782 38 A CB -1.412 17.615 19.000 0.045 0.000 1.376 38 A HN 0.577 nan 8.150 nan 0.000 0.413 39 T N -2.943 111.627 114.554 0.027 0.000 5.063 39 T HA 0.113 4.463 4.350 -0.000 0.000 0.304 39 T C 0.697 175.410 174.700 0.020 0.000 1.004 39 T CA 1.580 63.692 62.100 0.021 0.000 0.503 39 T CB -1.199 67.680 68.868 0.019 0.000 0.746 39 T HN 2.025 nan 8.240 nan 0.000 0.503 40 K N -0.246 120.169 120.400 0.025 0.000 3.870 40 K HA -0.327 3.993 4.320 -0.000 0.000 0.370 40 K C 1.543 178.156 176.600 0.022 0.000 0.607 40 K CA 2.159 58.462 56.287 0.025 0.000 1.617 40 K CB -1.851 30.661 32.500 0.020 0.000 1.221 40 K HN 0.571 nan 8.250 nan 0.000 0.485 41 A N 1.133 123.964 122.820 0.019 0.000 1.897 41 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 41 A C 1.851 179.448 177.584 0.020 0.000 1.181 41 A CA 1.896 53.944 52.037 0.017 0.000 0.620 41 A CB -0.498 18.510 19.000 0.014 0.000 0.821 41 A HN 0.735 nan 8.150 nan 0.000 0.443 42 E N -0.509 119.705 120.200 0.023 0.000 2.230 42 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 42 E C 1.844 178.464 176.600 0.033 0.000 0.987 42 E CA 0.619 57.035 56.400 0.027 0.000 0.841 42 E CB -0.293 29.423 29.700 0.026 0.000 0.783 42 E HN 0.544 nan 8.360 nan 0.000 0.481 43 I N 1.108 121.699 120.570 0.034 0.000 2.700 43 I HA -0.226 3.944 4.170 -0.000 0.000 0.261 43 I C 2.464 178.602 176.117 0.034 0.000 1.219 43 I CA 0.985 62.309 61.300 0.039 0.000 1.463 43 I CB -0.013 38.010 38.000 0.038 0.000 1.092 43 I HN 0.139 nan 8.210 nan 0.000 0.452 44 K N 0.919 121.337 120.400 0.029 0.000 1.995 44 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 44 K C 2.118 178.738 176.600 0.033 0.000 1.041 44 K CA 1.247 57.549 56.287 0.024 0.000 0.942 44 K CB -0.207 32.305 32.500 0.020 0.000 0.731 44 K HN 0.258 nan 8.250 nan 0.000 0.439 45 A N 1.109 123.949 122.820 0.033 0.000 2.076 45 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 45 A C 2.221 179.837 177.584 0.053 0.000 1.160 45 A CA 1.851 53.911 52.037 0.038 0.000 0.653 45 A CB -0.739 18.280 19.000 0.031 0.000 0.801 45 A HN 0.534 nan 8.150 nan 0.000 0.455 46 A N -0.432 122.423 122.820 0.059 0.000 1.858 46 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 46 A C 2.071 179.736 177.584 0.134 0.000 1.190 46 A CA 1.858 53.946 52.037 0.085 0.000 0.617 46 A CB -0.924 18.125 19.000 0.081 0.000 0.827 46 A HN 0.535 nan 8.150 nan 0.000 0.443 47 V N 0.321 120.303 119.914 0.113 0.000 3.141 47 V HA -0.164 3.956 4.120 -0.000 0.000 0.265 47 V C 2.427 178.606 176.094 0.141 0.000 1.126 47 V CA 1.453 63.835 62.300 0.137 0.000 1.141 47 V CB -0.771 31.038 31.823 -0.023 0.000 0.743 47 V HN 0.503 nan 8.190 nan 0.000 0.492 48 Q N 0.271 120.128 119.800 0.095 0.000 1.961 48 Q HA -0.059 4.280 4.340 -0.000 0.000 0.197 48 Q C 2.282 178.330 176.000 0.080 0.000 0.977 48 Q CA 1.042 56.890 55.803 0.075 0.000 0.830 48 Q CB -0.586 28.181 28.738 0.049 0.000 0.896 48 Q HN 0.384 nan 8.270 nan 0.000 0.437 49 K N 0.525 120.965 120.400 0.066 0.000 1.988 49 K HA -0.121 4.199 4.320 -0.000 0.000 0.221 49 K C 1.020 177.652 176.600 0.053 0.000 1.053 49 K CA 0.885 57.202 56.287 0.049 0.000 0.959 49 K CB -0.427 32.096 32.500 0.038 0.000 0.728 49 K HN 0.072 nan 8.250 nan 0.000 0.447 50 L N 0.327 121.593 121.223 0.070 0.000 2.475 50 L HA 0.056 4.396 4.340 -0.000 0.000 0.253 50 L C 1.584 178.548 176.870 0.157 0.000 1.198 50 L CA 0.571 55.428 54.840 0.029 0.000 0.814 50 L CB -0.751 41.302 42.059 -0.010 0.000 1.134 50 L HN 0.502 nan 8.230 nan 0.000 0.478 51 F N -1.658 118.294 119.950 0.002 0.000 2.619 51 F HA -0.387 4.140 4.527 -0.000 0.000 0.604 51 F C 1.056 176.858 175.800 0.003 0.000 0.498 51 F CA 1.570 59.571 58.000 0.002 0.000 0.749 51 F CB -0.837 38.166 39.000 0.004 0.000 1.621 51 F HN 0.747 nan 8.300 nan 0.000 0.256 52 E N -0.818 119.490 120.200 0.180 0.000 2.246 52 E HA -0.075 4.275 4.350 -0.000 0.000 0.211 52 E C -0.764 175.897 176.600 0.100 0.000 1.278 52 E CA 0.392 56.854 56.400 0.104 0.000 0.694 52 E CB -1.789 27.948 29.700 0.063 0.000 1.166 52 E HN 0.320 nan 8.360 nan 0.000 0.370 53 V N -0.389 119.585 119.914 0.101 0.000 3.158 53 V HA 0.251 4.371 4.120 -0.000 0.000 0.315 53 V C 1.509 177.625 176.094 0.036 0.000 1.148 53 V CA -0.929 61.408 62.300 0.061 0.000 1.042 53 V CB 1.793 33.640 31.823 0.040 0.000 1.101 53 V HN 0.089 nan 8.190 nan 0.000 0.448 54 E N 0.155 120.368 120.200 0.021 0.000 2.001 54 E HA 0.024 4.373 4.350 -0.000 0.000 0.193 54 E C 0.100 176.706 176.600 0.010 0.000 0.994 54 E CA 1.262 57.670 56.400 0.015 0.000 0.815 54 E CB -0.035 29.672 29.700 0.011 0.000 0.770 54 E HN 0.537 nan 8.360 nan 0.000 0.453 55 V N 2.220 122.134 119.914 -0.000 0.000 3.677 55 V HA -0.217 3.903 4.120 -0.000 0.000 0.479 55 V C 0.987 177.084 176.094 0.004 0.000 0.682 55 V CA 1.206 63.504 62.300 -0.004 0.000 1.977 55 V CB -0.787 31.032 31.823 -0.005 0.000 2.402 55 V HN 0.469 nan 8.190 nan 0.000 0.501 56 E N 3.098 123.300 120.200 0.004 0.000 2.075 56 E HA 0.129 4.479 4.350 -0.000 0.000 0.190 56 E C 0.982 177.587 176.600 0.008 0.000 0.969 56 E CA 1.417 57.821 56.400 0.007 0.000 0.815 56 E CB 0.945 30.649 29.700 0.007 0.000 0.776 56 E HN 0.593 nan 8.360 nan 0.000 0.457 57 V N -0.716 119.204 119.914 0.011 0.000 3.426 57 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 57 V C -1.418 174.688 176.094 0.020 0.000 1.350 57 V CA -0.280 62.028 62.300 0.013 0.000 1.013 57 V CB 2.022 33.853 31.823 0.012 0.000 1.191 57 V HN 0.026 nan 8.190 nan 0.000 0.479 58 V N 2.478 122.409 119.914 0.028 0.000 3.019 58 V HA 0.394 4.514 4.120 -0.000 0.000 0.248 58 V C -2.122 174.001 176.094 0.048 0.000 1.660 58 V CA -0.718 61.609 62.300 0.046 0.000 0.874 58 V CB 1.464 33.307 31.823 0.033 0.000 1.161 58 V HN 0.916 nan 8.190 nan 0.000 0.491 59 N N 4.627 123.372 118.700 0.075 0.000 2.444 59 N HA 0.561 5.301 4.740 -0.000 0.000 0.262 59 N C 0.009 175.572 175.510 0.090 0.000 0.974 59 N CA 0.136 53.208 53.050 0.037 0.000 0.933 59 N CB 2.127 40.585 38.487 -0.047 0.000 1.137 59 N HN 0.947 nan 8.380 nan 0.000 0.498 60 T N -0.583 114.004 114.554 0.056 0.000 2.927 60 T HA 0.798 5.148 4.350 -0.000 0.000 0.281 60 T C -0.044 174.670 174.700 0.023 0.000 0.998 60 T CA -0.727 61.416 62.100 0.071 0.000 1.019 60 T CB 1.230 70.127 68.868 0.048 0.000 1.061 60 T HN 0.412 nan 8.240 nan 0.000 0.518 61 L N -0.667 120.564 121.223 0.013 0.000 2.643 61 L HA 0.725 5.065 4.340 -0.000 0.000 0.257 61 L C -1.127 175.675 176.870 -0.112 0.000 0.922 61 L CA -1.150 53.660 54.840 -0.051 0.000 0.909 61 L CB 1.129 43.152 42.059 -0.060 0.000 1.424 61 L HN 0.568 nan 8.230 nan 0.000 0.422 62 V N 2.016 121.849 119.914 -0.135 0.000 3.083 62 V HA 0.684 4.804 4.120 -0.000 0.000 0.306 62 V C 0.080 175.979 176.094 -0.325 0.000 1.077 62 V CA -0.593 61.586 62.300 -0.201 0.000 1.073 62 V CB 1.465 33.210 31.823 -0.130 0.000 1.081 62 V HN 0.628 nan 8.190 nan 0.000 0.474 63 V N 2.196 121.820 119.914 -0.482 0.000 2.487 63 V HA 0.342 4.462 4.120 -0.000 0.000 0.298 63 V C 0.601 176.489 176.094 -0.343 0.000 1.028 63 V CA -0.799 61.162 62.300 -0.565 0.000 0.860 63 V CB 1.378 32.487 31.823 -1.190 0.000 0.991 63 V HN 0.794 nan 8.190 nan 0.000 0.427 64 K N 2.783 123.057 120.400 -0.210 0.000 2.160 64 K HA 0.083 4.403 4.320 -0.000 0.000 0.206 64 K C 1.095 177.653 176.600 -0.071 0.000 1.047 64 K CA 1.103 57.322 56.287 -0.114 0.000 0.930 64 K CB -0.518 31.935 32.500 -0.079 0.000 0.720 64 K HN 1.329 nan 8.250 nan 0.000 0.450 65 G N 2.004 110.766 108.800 -0.063 0.000 3.445 65 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.634 65 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.634 65 G C -0.911 174.007 174.900 0.030 0.000 0.909 65 G CA -0.199 44.922 45.100 0.035 0.000 0.740 65 G HN 0.185 nan 8.290 nan 0.000 0.441 66 K N -0.130 120.297 120.400 0.044 0.000 2.455 66 K HA 0.370 4.690 4.320 -0.000 0.000 0.269 66 K C 0.467 177.079 176.600 0.020 0.000 0.972 66 K CA 0.222 56.525 56.287 0.027 0.000 0.938 66 K CB 1.438 33.959 32.500 0.035 0.000 0.931 66 K HN 1.019 nan 8.250 nan 0.000 0.507 67 V N 2.102 122.020 119.914 0.006 0.000 2.686 67 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 67 V C -1.917 174.168 176.094 -0.014 0.000 1.065 67 V CA -0.425 61.873 62.300 -0.004 0.000 0.894 67 V CB 1.445 33.265 31.823 -0.005 0.000 1.004 67 V HN 0.934 nan 8.190 nan 0.000 0.424 68 K N 4.522 124.904 120.400 -0.030 0.000 2.870 68 K HA 0.705 5.025 4.320 -0.000 0.000 0.290 68 K C -1.010 175.532 176.600 -0.097 0.000 1.070 68 K CA -0.736 55.523 56.287 -0.047 0.000 0.843 68 K CB 0.815 33.297 32.500 -0.032 0.000 1.475 68 K HN 0.892 nan 8.250 nan 0.000 0.359 69 R N -0.316 120.104 120.500 -0.132 0.000 3.012 69 R HA 0.227 4.567 4.340 -0.000 0.000 0.287 69 R C -1.305 174.854 176.300 -0.235 0.000 0.990 69 R CA -0.819 55.101 56.100 -0.299 0.000 0.839 69 R CB 0.650 30.762 30.300 -0.313 0.000 1.317 69 R HN 1.063 nan 8.270 nan 0.000 0.518 70 H N -0.203 118.872 119.070 0.009 0.000 2.547 70 H HA 0.651 5.207 4.556 -0.000 0.000 0.362 70 H C 0.831 176.163 175.328 0.007 0.000 1.181 70 H CA 0.291 56.343 56.048 0.007 0.000 1.376 70 H CB 0.524 30.290 29.762 0.007 0.000 1.488 70 H HN 0.988 nan 8.280 nan 0.000 0.583 71 G N 0.775 109.673 108.800 0.164 0.000 2.749 71 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 71 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 71 G C 0.826 175.763 174.900 0.062 0.000 1.364 71 G CA 0.293 45.453 45.100 0.099 0.000 0.888 71 G HN 0.944 nan 8.290 nan 0.000 0.566 72 Q N -0.560 119.267 119.800 0.046 0.000 2.181 72 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 72 Q C 1.317 177.333 176.000 0.027 0.000 0.980 72 Q CA 1.018 56.839 55.803 0.030 0.000 0.862 72 Q CB -0.044 28.708 28.738 0.024 0.000 0.905 72 Q HN 0.551 nan 8.270 nan 0.000 0.429 73 R N 0.630 121.153 120.500 0.039 0.000 2.531 73 R HA 0.508 4.848 4.340 -0.000 0.000 0.273 73 R C -0.545 175.758 176.300 0.005 0.000 1.070 73 R CA -0.400 55.717 56.100 0.028 0.000 1.112 73 R CB 0.978 31.305 30.300 0.046 0.000 1.049 73 R HN 0.095 nan 8.270 nan 0.000 0.508 74 I N -0.871 119.690 120.570 -0.015 0.000 2.994 74 I HA 0.504 4.673 4.170 -0.000 0.000 0.306 74 I C -0.610 175.479 176.117 -0.047 0.000 1.195 74 I CA -0.407 60.865 61.300 -0.047 0.000 1.001 74 I CB 2.478 40.459 38.000 -0.032 0.000 1.244 74 I HN 0.664 nan 8.210 nan 0.000 0.437 75 G N 3.727 112.486 108.800 -0.068 0.000 2.519 75 G HA2 0.698 4.658 3.960 -0.000 0.000 0.307 75 G HA3 0.698 4.658 3.960 -0.000 0.000 0.307 75 G C -1.711 173.170 174.900 -0.031 0.000 1.266 75 G CA -0.681 44.392 45.100 -0.046 0.000 0.970 75 G HN 0.634 nan 8.290 nan 0.000 0.481 76 R N 0.550 121.043 120.500 -0.012 0.000 2.740 76 R HA 0.506 4.846 4.340 -0.000 0.000 0.282 76 R C -0.048 176.261 176.300 0.015 0.000 0.969 76 R CA -0.779 55.321 56.100 0.001 0.000 0.918 76 R CB 1.733 32.036 30.300 0.004 0.000 1.175 76 R HN 0.581 nan 8.270 nan 0.000 0.464 77 R N 0.741 121.258 120.500 0.030 0.000 2.546 77 R HA 0.304 4.644 4.340 -0.000 0.000 0.266 77 R C -0.023 176.319 176.300 0.070 0.000 1.086 77 R CA -0.505 55.628 56.100 0.055 0.000 1.160 77 R CB 1.053 31.400 30.300 0.079 0.000 1.138 77 R HN 0.530 nan 8.270 nan 0.000 0.567 78 S N 0.280 116.041 115.700 0.101 0.000 2.681 78 S HA 0.176 4.645 4.470 -0.000 0.000 0.270 78 S C -0.699 174.009 174.600 0.179 0.000 1.209 78 S CA -0.624 57.647 58.200 0.118 0.000 0.988 78 S CB 0.749 64.018 63.200 0.115 0.000 1.006 78 S HN 0.377 nan 8.310 nan 0.000 0.558 79 D N 1.234 121.719 120.400 0.142 0.000 2.256 79 D HA 0.520 5.160 4.640 -0.000 0.000 0.246 79 D C -0.414 175.989 176.300 0.173 0.000 1.042 79 D CA -0.429 53.618 54.000 0.079 0.000 0.841 79 D CB 0.755 41.545 40.800 -0.016 0.000 1.223 79 D HN 0.493 nan 8.370 nan 0.000 0.470 80 W N 0.054 121.346 121.300 -0.014 0.000 3.021 80 W HA 0.630 5.290 4.660 -0.000 0.000 0.337 80 W C -0.511 175.998 176.519 -0.017 0.000 1.171 80 W CA -1.093 56.243 57.345 -0.015 0.000 1.060 80 W CB 0.557 30.006 29.460 -0.019 0.000 1.472 80 W HN 0.102 nan 8.180 nan 0.000 0.594 81 K N 1.125 121.675 120.400 0.251 0.000 2.166 81 K HA 0.435 4.755 4.320 -0.000 0.000 0.245 81 K C -0.760 175.964 176.600 0.207 0.000 0.967 81 K CA -0.606 55.743 56.287 0.103 0.000 0.863 81 K CB 2.211 34.772 32.500 0.101 0.000 1.107 81 K HN 0.392 nan 8.250 nan 0.000 0.436 82 K N 0.611 121.065 120.400 0.090 0.000 2.221 82 K HA 0.478 4.798 4.320 -0.000 0.000 0.243 82 K C -0.233 176.452 176.600 0.142 0.000 0.968 82 K CA -0.438 55.935 56.287 0.144 0.000 0.846 82 K CB 1.747 34.312 32.500 0.109 0.000 1.141 82 K HN 0.685 nan 8.250 nan 0.000 0.434 83 A N 1.806 124.677 122.820 0.085 0.000 2.070 83 A HA 0.149 4.469 4.320 -0.000 0.000 0.221 83 A C -0.565 177.105 177.584 0.144 0.000 1.603 83 A CA 0.522 52.595 52.037 0.060 0.000 0.639 83 A CB -0.719 18.270 19.000 -0.019 0.000 1.235 83 A HN 0.853 nan 8.150 nan 0.000 0.518 84 Y N -1.303 119.006 120.300 0.014 0.000 2.973 84 Y HA -0.171 4.379 4.550 -0.000 0.000 0.153 84 Y C 1.033 176.926 175.900 -0.012 0.000 1.748 84 Y CA 0.041 58.142 58.100 0.002 0.000 0.920 84 Y CB -1.861 36.599 38.460 0.001 0.000 1.478 84 Y HN 0.102 nan 8.280 nan 0.000 0.366 85 V N -0.427 119.523 119.914 0.059 0.000 2.374 85 V HA -0.045 4.075 4.120 -0.000 0.000 0.241 85 V C 1.190 177.297 176.094 0.021 0.000 1.034 85 V CA 1.181 63.493 62.300 0.020 0.000 1.037 85 V CB -0.186 31.608 31.823 -0.050 0.000 0.682 85 V HN 1.081 nan 8.190 nan 0.000 0.463 86 T N 0.094 114.656 114.554 0.012 0.000 0.548 86 T HA -0.193 4.157 4.350 -0.000 0.000 0.773 86 T C -1.010 173.688 174.700 -0.004 0.000 0.992 86 T CA 0.181 62.289 62.100 0.013 0.000 4.072 86 T CB -1.831 67.056 68.868 0.032 0.000 2.300 86 T HN 0.366 nan 8.240 nan 0.000 0.397 87 L N 3.883 125.101 121.223 -0.009 0.000 2.329 87 L HA 0.598 4.938 4.340 -0.000 0.000 0.279 87 L C 1.838 178.708 176.870 0.000 0.000 1.014 87 L CA -1.540 53.294 54.840 -0.009 0.000 0.814 87 L CB 1.224 43.272 42.059 -0.017 0.000 1.257 87 L HN 0.551 nan 8.230 nan 0.000 0.424 88 K N 1.373 121.775 120.400 0.003 0.000 1.986 88 K HA -0.197 4.123 4.320 -0.000 0.000 0.230 88 K C 0.788 177.391 176.600 0.005 0.000 1.048 88 K CA 1.949 58.239 56.287 0.005 0.000 1.008 88 K CB 0.138 32.642 32.500 0.007 0.000 0.737 88 K HN 0.664 nan 8.250 nan 0.000 0.447 89 E N -2.927 117.276 120.200 0.006 0.000 2.671 89 E HA 0.101 4.451 4.350 -0.000 0.000 0.204 89 E C 1.086 177.690 176.600 0.008 0.000 0.940 89 E CA 0.318 56.722 56.400 0.006 0.000 1.328 89 E CB 0.613 30.317 29.700 0.007 0.000 1.214 89 E HN 0.369 nan 8.360 nan 0.000 0.624 90 G N 1.451 110.256 108.800 0.009 0.000 2.807 90 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.207 90 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.207 90 G C 0.638 175.545 174.900 0.012 0.000 1.151 90 G CA -0.028 45.080 45.100 0.013 0.000 0.800 90 G HN 0.073 nan 8.290 nan 0.000 0.523 91 Q N 0.532 120.336 119.800 0.006 0.000 2.318 91 Q HA 0.084 4.424 4.340 -0.000 0.000 0.270 91 Q C 0.347 176.351 176.000 0.008 0.000 1.237 91 Q CA 0.241 56.046 55.803 0.003 0.000 0.937 91 Q CB -0.036 28.702 28.738 0.000 0.000 1.375 91 Q HN 0.595 nan 8.270 nan 0.000 0.452 92 N N 1.118 119.826 118.700 0.014 0.000 3.039 92 N HA 0.141 4.880 4.740 -0.000 0.000 0.231 92 N C 0.040 175.561 175.510 0.018 0.000 1.053 92 N CA -0.620 52.440 53.050 0.016 0.000 1.191 92 N CB 0.349 38.849 38.487 0.021 0.000 1.597 92 N HN 0.206 nan 8.380 nan 0.000 0.585 93 L N 0.000 121.240 121.223 0.029 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.860 54.840 0.034 0.000 0.813 93 L CB 0.000 42.093 42.059 0.056 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502