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 2ww9_1_M DATA FIRST_RESID 9 DATA SEQUENCE TREYTINLHK RLHGVSFKKR APRAVKEIKK FAKLHMGTDD VRLAPELNQA DATA SEQUENCE IWKRGVKGVE YRLRLRISRK RNEEEDAKNP LFSY 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.625 174.700 -0.126 0.000 1.109 9 T CA 0.000 62.000 62.100 -0.167 0.000 1.349 9 T CB 0.000 68.779 68.868 -0.148 0.000 0.612 10 R N -0.385 120.039 120.500 -0.127 0.000 2.837 10 R HA 0.751 5.091 4.340 0.000 0.000 0.271 10 R C -1.242 174.924 176.300 -0.223 0.000 0.993 10 R CA -0.881 55.101 56.100 -0.196 0.000 0.931 10 R CB 2.259 32.448 30.300 -0.184 0.000 1.206 10 R HN 0.794 nan 8.270 nan 0.000 0.474 11 E N 1.473 121.455 120.200 -0.363 0.000 2.246 11 E HA 0.333 4.683 4.350 0.000 0.000 0.266 11 E C -1.675 174.656 176.600 -0.448 0.000 0.880 11 E CA -0.467 55.773 56.400 -0.266 0.000 0.762 11 E CB 1.476 31.084 29.700 -0.153 0.000 1.180 11 E HN 0.432 nan 8.360 nan 0.000 0.416 12 Y N 0.605 120.862 120.300 -0.072 0.000 2.499 12 Y HA 0.320 4.870 4.550 0.000 0.000 0.347 12 Y C 0.109 175.946 175.900 -0.105 0.000 0.987 12 Y CA -0.860 57.176 58.100 -0.106 0.000 1.044 12 Y CB 2.380 40.703 38.460 -0.227 0.000 1.245 12 Y HN 0.389 nan 8.280 nan 0.000 0.461 13 T N 1.061 115.673 114.554 0.096 0.000 2.758 13 T HA 0.636 4.986 4.350 0.000 0.000 0.285 13 T C -0.592 174.090 174.700 -0.031 0.000 0.981 13 T CA -0.626 61.489 62.100 0.026 0.000 0.965 13 T CB 0.245 69.130 68.868 0.029 0.000 0.927 13 T HN 0.429 nan 8.240 nan 0.000 0.448 14 I N 3.933 124.449 120.570 -0.089 0.000 2.342 14 I HA 0.244 4.415 4.170 0.000 0.000 0.291 14 I C 0.795 176.817 176.117 -0.159 0.000 1.010 14 I CA -0.743 60.435 61.300 -0.204 0.000 1.308 14 I CB 0.894 38.771 38.000 -0.204 0.000 1.400 14 I HN 0.693 nan 8.210 nan 0.000 0.488 15 N N 7.534 126.108 118.700 -0.210 0.000 2.482 15 N HA 0.185 4.926 4.740 0.000 0.000 0.242 15 N C 0.149 175.601 175.510 -0.096 0.000 1.100 15 N CA -0.103 52.893 53.050 -0.090 0.000 0.946 15 N CB 0.766 39.218 38.487 -0.058 0.000 1.227 15 N HN 0.619 nan 8.380 nan 0.000 0.508 16 L N 2.987 124.149 121.223 -0.101 0.000 2.728 16 L HA 0.143 4.483 4.340 0.000 0.000 0.238 16 L C 1.618 178.431 176.870 -0.095 0.000 1.143 16 L CA -0.296 54.501 54.840 -0.071 0.000 0.937 16 L CB -0.131 41.886 42.059 -0.070 0.000 1.225 16 L HN 0.532 nan 8.230 nan 0.000 0.507 17 H N 0.277 119.376 119.070 0.048 0.000 2.389 17 H HA -0.017 4.539 4.556 0.000 0.000 0.299 17 H C 0.916 176.256 175.328 0.021 0.000 1.081 17 H CA 0.682 56.731 56.048 0.002 0.000 1.345 17 H CB 0.229 29.935 29.762 -0.093 0.000 1.393 17 H HN 0.046 nan 8.280 nan 0.000 0.520 18 K N 0.844 121.316 120.400 0.121 0.000 2.383 18 K HA 0.016 4.336 4.320 0.000 0.000 0.286 18 K C 0.541 177.204 176.600 0.104 0.000 1.051 18 K CA 0.093 56.440 56.287 0.099 0.000 0.974 18 K CB 0.190 32.747 32.500 0.094 0.000 0.968 18 K HN 0.184 nan 8.250 nan 0.000 0.475 19 R N 1.532 122.086 120.500 0.090 0.000 3.961 19 R HA -0.254 4.087 4.340 0.000 0.000 0.457 19 R C 0.598 176.920 176.300 0.036 0.000 0.854 19 R CA 1.306 57.447 56.100 0.068 0.000 1.601 19 R CB -1.460 28.889 30.300 0.082 0.000 2.259 19 R HN 0.429 nan 8.270 nan 0.000 0.486 20 L N 0.378 121.634 121.223 0.056 0.000 2.653 20 L HA 0.147 4.488 4.340 0.000 0.000 0.231 20 L C 1.565 178.456 176.870 0.036 0.000 1.153 20 L CA 0.674 55.521 54.840 0.012 0.000 0.933 20 L CB 0.054 42.116 42.059 0.004 0.000 1.175 20 L HN 0.222 nan 8.230 nan 0.000 0.473 21 H N -2.010 117.061 119.070 0.001 0.000 2.885 21 H HA 0.269 4.826 4.556 0.000 0.000 0.260 21 H C 1.644 176.932 175.328 -0.066 0.000 0.985 21 H CA 0.868 56.922 56.048 0.011 0.000 1.210 21 H CB 0.831 30.638 29.762 0.075 0.000 1.466 21 H HN 0.282 nan 8.280 nan 0.000 0.493 22 G N 0.918 109.731 108.800 0.022 0.000 2.603 22 G HA2 0.090 4.051 3.960 0.000 0.000 0.214 22 G HA3 0.090 4.051 3.960 0.000 0.000 0.214 22 G C 0.492 175.202 174.900 -0.318 0.000 1.140 22 G CA 0.124 45.191 45.100 -0.055 0.000 0.800 22 G HN 0.070 nan 8.290 nan 0.000 0.533 23 V N 0.082 119.734 119.914 -0.437 0.000 3.036 23 V HA 0.648 4.769 4.120 0.000 0.000 0.308 23 V C 0.617 176.239 176.094 -0.786 0.000 1.070 23 V CA -0.194 61.572 62.300 -0.890 0.000 1.056 23 V CB 1.275 32.829 31.823 -0.448 0.000 1.084 23 V HN 0.318 nan 8.190 nan 0.000 0.471 24 S N 1.867 117.011 115.700 -0.926 0.000 3.225 24 S HA -0.075 4.395 4.470 0.000 0.000 0.812 24 S C -0.177 174.314 174.600 -0.182 0.000 0.610 24 S CA 0.279 58.279 58.200 -0.334 0.000 1.518 24 S CB -1.211 61.858 63.200 -0.218 0.000 1.023 24 S HN 1.003 nan 8.310 nan 0.000 0.891 25 F N 1.334 121.275 119.950 -0.016 0.000 2.522 25 F HA -0.318 4.210 4.527 0.000 0.000 0.755 25 F C 1.563 177.356 175.800 -0.012 0.000 0.485 25 F CA 0.735 58.728 58.000 -0.011 0.000 0.774 25 F CB -1.391 37.602 39.000 -0.011 0.000 1.618 25 F HN 0.529 nan 8.300 nan 0.000 0.279 26 K N -1.678 118.826 120.400 0.173 0.000 1.150 26 K HA 0.043 4.363 4.320 0.000 0.000 0.071 26 K C -0.678 175.951 176.600 0.048 0.000 2.400 26 K CA 0.344 56.678 56.287 0.078 0.000 0.997 26 K CB -0.330 32.215 32.500 0.076 0.000 2.670 26 K HN 0.109 nan 8.250 nan 0.000 0.330 27 K N 2.336 122.785 120.400 0.081 0.000 2.459 27 K HA 0.373 4.693 4.320 0.000 0.000 0.218 27 K C 0.779 177.378 176.600 -0.001 0.000 1.067 27 K CA -0.167 56.148 56.287 0.048 0.000 1.045 27 K CB 1.087 33.640 32.500 0.088 0.000 1.623 27 K HN 0.096 nan 8.250 nan 0.000 0.509 28 R N 0.251 120.692 120.500 -0.099 0.000 2.066 28 R HA 0.016 4.356 4.340 0.000 0.000 0.224 28 R C 1.993 178.179 176.300 -0.190 0.000 1.122 28 R CA 1.175 57.186 56.100 -0.149 0.000 0.974 28 R CB 0.016 30.195 30.300 -0.201 0.000 0.871 28 R HN 0.403 nan 8.270 nan 0.000 0.435 29 A N 2.109 124.727 122.820 -0.336 0.000 1.902 29 A HA -0.084 4.237 4.320 0.000 0.000 0.217 29 A C -0.517 176.915 177.584 -0.253 0.000 1.181 29 A CA 1.169 52.887 52.037 -0.531 0.000 0.623 29 A CB -1.254 16.909 19.000 -1.396 0.000 0.818 29 A HN 0.222 nan 8.150 nan 0.000 0.443 30 P HA -0.093 nan 4.420 nan 0.000 0.222 30 P C 1.413 178.729 177.300 0.027 0.000 1.153 30 P CA 1.121 64.259 63.100 0.064 0.000 0.798 30 P CB -0.073 31.701 31.700 0.125 0.000 0.796 31 R N 1.301 121.802 120.500 0.002 0.000 2.075 31 R HA 0.033 4.373 4.340 0.000 0.000 0.232 31 R C 2.209 178.504 176.300 -0.008 0.000 1.126 31 R CA 1.790 57.894 56.100 0.007 0.000 0.963 31 R CB -1.628 28.684 30.300 0.020 0.000 0.858 31 R HN 0.035 nan 8.270 nan 0.000 0.435 32 A N -0.264 122.531 122.820 -0.041 0.000 1.930 32 A HA -0.052 4.268 4.320 0.000 0.000 0.217 32 A C 2.285 179.864 177.584 -0.009 0.000 1.175 32 A CA 1.588 53.602 52.037 -0.038 0.000 0.627 32 A CB -0.593 18.342 19.000 -0.107 0.000 0.815 32 A HN 0.178 nan 8.150 nan 0.000 0.443 33 V N 0.056 119.964 119.914 -0.010 0.000 2.358 33 V HA -0.240 3.880 4.120 0.000 0.000 0.246 33 V C 2.513 178.633 176.094 0.043 0.000 1.047 33 V CA 2.342 64.662 62.300 0.033 0.000 1.035 33 V CB -0.571 31.295 31.823 0.072 0.000 0.658 33 V HN 0.673 nan 8.190 nan 0.000 0.452 34 K N -0.334 120.083 120.400 0.028 0.000 2.097 34 K HA -0.173 4.148 4.320 0.000 0.000 0.205 34 K C 2.189 178.783 176.600 -0.010 0.000 1.050 34 K CA 1.229 57.523 56.287 0.013 0.000 0.938 34 K CB -0.034 32.469 32.500 0.005 0.000 0.718 34 K HN 0.363 nan 8.250 nan 0.000 0.442 35 E N 0.690 120.884 120.200 -0.009 0.000 2.077 35 E HA -0.170 4.180 4.350 0.000 0.000 0.193 35 E C 2.013 178.666 176.600 0.088 0.000 0.989 35 E CA 1.090 57.468 56.400 -0.036 0.000 0.800 35 E CB -0.095 29.634 29.700 0.049 0.000 0.746 35 E HN 0.429 nan 8.360 nan 0.000 0.452 36 I N 0.865 121.523 120.570 0.146 0.000 2.315 36 I HA -0.232 3.938 4.170 0.000 0.000 0.248 36 I C 2.612 178.812 176.117 0.140 0.000 1.117 36 I CA 0.946 62.356 61.300 0.183 0.000 1.404 36 I CB -0.162 37.906 38.000 0.113 0.000 1.071 36 I HN 0.013 nan 8.210 nan 0.000 0.419 37 K N 1.575 122.023 120.400 0.080 0.000 2.057 37 K HA -0.207 4.114 4.320 0.000 0.000 0.207 37 K C 1.907 178.535 176.600 0.048 0.000 1.049 37 K CA 1.641 57.965 56.287 0.062 0.000 0.931 37 K CB 0.134 32.660 32.500 0.043 0.000 0.714 37 K HN 0.197 nan 8.250 nan 0.000 0.440 38 K N -0.952 119.446 120.400 -0.003 0.000 2.379 38 K HA 0.058 4.378 4.320 0.000 0.000 0.194 38 K C 1.446 178.028 176.600 -0.030 0.000 1.031 38 K CA 0.767 57.027 56.287 -0.045 0.000 1.037 38 K CB -0.499 31.933 32.500 -0.113 0.000 0.824 38 K HN 0.084 nan 8.250 nan 0.000 0.516 39 F N 1.289 121.267 119.950 0.046 0.000 2.163 39 F HA 0.029 4.556 4.527 0.000 0.000 0.297 39 F C 2.348 178.235 175.800 0.145 0.000 1.094 39 F CA 0.785 58.841 58.000 0.093 0.000 1.290 39 F CB -0.008 39.033 39.000 0.068 0.000 1.017 39 F HN 0.159 nan 8.300 nan 0.000 0.483 40 A N -0.467 122.506 122.820 0.256 0.000 2.066 40 A HA -0.150 4.170 4.320 0.000 0.000 0.218 40 A C 2.061 179.722 177.584 0.129 0.000 1.157 40 A CA 1.165 53.288 52.037 0.144 0.000 0.670 40 A CB -0.543 18.515 19.000 0.096 0.000 0.804 40 A HN 0.313 nan 8.150 nan 0.000 0.453 41 K N -0.210 120.255 120.400 0.109 0.000 2.057 41 K HA -0.015 4.306 4.320 0.000 0.000 0.206 41 K C 1.736 178.372 176.600 0.060 0.000 1.050 41 K CA 1.163 57.491 56.287 0.068 0.000 0.935 41 K CB -0.238 32.284 32.500 0.037 0.000 0.715 41 K HN 0.483 nan 8.250 nan 0.000 0.439 42 L N -0.335 120.930 121.223 0.071 0.000 2.072 42 L HA -0.149 4.191 4.340 0.000 0.000 0.205 42 L C 2.274 179.126 176.870 -0.030 0.000 1.079 42 L CA 1.284 56.132 54.840 0.013 0.000 0.752 42 L CB -0.465 41.594 42.059 -0.001 0.000 0.906 42 L HN 0.254 nan 8.230 nan 0.000 0.436 43 H N -1.521 117.515 119.070 -0.056 0.000 2.326 43 H HA -0.125 4.431 4.556 0.000 0.000 0.301 43 H C 2.134 177.423 175.328 -0.066 0.000 1.081 43 H CA 1.485 57.437 56.048 -0.160 0.000 1.334 43 H CB 0.073 29.593 29.762 -0.402 0.000 1.385 43 H HN 0.101 nan 8.280 nan 0.000 0.504 44 M N -0.414 119.253 119.600 0.112 0.000 2.388 44 M HA 0.124 4.605 4.480 0.000 0.000 0.265 44 M C 0.590 176.924 176.300 0.057 0.000 1.088 44 M CA 1.045 56.400 55.300 0.092 0.000 1.134 44 M CB -0.120 32.531 32.600 0.084 0.000 1.384 44 M HN 0.513 nan 8.290 nan 0.000 0.447 45 G N 1.928 110.753 108.800 0.041 0.000 2.291 45 G HA2 -0.198 3.763 3.960 0.000 0.000 0.271 45 G HA3 -0.198 3.763 3.960 0.000 0.000 0.271 45 G C 0.039 174.954 174.900 0.025 0.000 1.099 45 G CA 0.631 45.745 45.100 0.024 0.000 0.919 45 G HN 0.525 nan 8.290 nan 0.000 0.496 46 T N -1.479 113.093 114.554 0.030 0.000 2.888 46 T HA 0.613 4.964 4.350 0.000 0.000 0.288 46 T C 1.217 175.933 174.700 0.027 0.000 1.063 46 T CA 0.626 62.744 62.100 0.031 0.000 1.010 46 T CB 1.165 70.057 68.868 0.040 0.000 1.214 46 T HN 0.251 nan 8.240 nan 0.000 0.533 47 D N 0.586 121.002 120.400 0.027 0.000 2.237 47 D HA 0.191 4.831 4.640 0.000 0.000 0.267 47 D C 0.086 176.404 176.300 0.031 0.000 1.226 47 D CA -0.039 53.976 54.000 0.024 0.000 0.947 47 D CB -0.665 40.148 40.800 0.021 0.000 0.941 47 D HN 0.517 nan 8.370 nan 0.000 0.333 48 D N -0.849 119.571 120.400 0.034 0.000 2.399 48 D HA 0.284 4.924 4.640 0.000 0.000 0.241 48 D C -1.132 175.200 176.300 0.053 0.000 1.133 48 D CA -0.045 53.980 54.000 0.041 0.000 0.890 48 D CB 0.854 41.679 40.800 0.041 0.000 1.201 48 D HN -0.010 nan 8.370 nan 0.000 0.432 49 V N 4.623 124.573 119.914 0.060 0.000 2.487 49 V HA 0.261 4.382 4.120 0.000 0.000 0.298 49 V C 0.984 177.130 176.094 0.086 0.000 1.028 49 V CA -0.782 61.565 62.300 0.077 0.000 0.860 49 V CB 1.528 33.396 31.823 0.076 0.000 0.991 49 V HN 0.537 nan 8.190 nan 0.000 0.427 50 R N 4.239 124.807 120.500 0.113 0.000 2.070 50 R HA 0.100 4.440 4.340 0.000 0.000 0.233 50 R C 0.307 176.666 176.300 0.098 0.000 1.137 50 R CA 1.376 57.546 56.100 0.116 0.000 0.945 50 R CB -0.598 29.810 30.300 0.179 0.000 0.845 50 R HN 0.676 nan 8.270 nan 0.000 0.430 51 L N -0.540 120.757 121.223 0.122 0.000 2.975 51 L HA -0.201 4.139 4.340 0.000 0.000 0.628 51 L C -0.289 176.616 176.870 0.058 0.000 1.006 51 L CA 0.203 55.103 54.840 0.101 0.000 1.321 51 L CB -1.686 40.422 42.059 0.082 0.000 1.705 51 L HN 0.428 nan 8.230 nan 0.000 0.822 52 A N 5.557 128.401 122.820 0.041 0.000 2.272 52 A HA 0.770 5.090 4.320 0.000 0.000 0.275 52 A C -0.885 176.662 177.584 -0.061 0.000 1.096 52 A CA -0.649 51.318 52.037 -0.117 0.000 0.822 52 A CB 0.189 18.952 19.000 -0.394 0.000 1.088 52 A HN 0.575 nan 8.150 nan 0.000 0.495 53 P HA -0.072 nan 4.420 nan 0.000 0.237 53 P C 0.844 178.130 177.300 -0.024 0.000 1.178 53 P CA 0.914 63.987 63.100 -0.045 0.000 0.766 53 P CB 0.219 31.879 31.700 -0.067 0.000 0.876 54 E N 0.105 120.279 120.200 -0.042 0.000 2.047 54 E HA -0.161 4.190 4.350 0.000 0.000 0.191 54 E C 1.817 178.456 176.600 0.066 0.000 0.987 54 E CA 0.687 57.098 56.400 0.018 0.000 0.799 54 E CB -0.324 29.409 29.700 0.055 0.000 0.752 54 E HN 0.048 nan 8.360 nan 0.000 0.449 55 L N 1.329 122.603 121.223 0.085 0.000 2.156 55 L HA -0.047 4.294 4.340 0.000 0.000 0.208 55 L C 1.879 178.814 176.870 0.109 0.000 1.095 55 L CA 1.630 56.530 54.840 0.099 0.000 0.770 55 L CB -0.550 41.576 42.059 0.112 0.000 0.914 55 L HN 0.093 nan 8.230 nan 0.000 0.439 56 N N -0.929 117.843 118.700 0.120 0.000 2.188 56 N HA -0.247 4.494 4.740 0.000 0.000 0.184 56 N C 1.893 177.548 175.510 0.241 0.000 1.018 56 N CA 1.212 54.384 53.050 0.203 0.000 0.858 56 N CB -0.086 38.484 38.487 0.139 0.000 0.989 56 N HN 0.405 nan 8.380 nan 0.000 0.426 57 Q N 0.300 120.178 119.800 0.130 0.000 2.119 57 Q HA 0.088 4.428 4.340 0.000 0.000 0.201 57 Q C 1.781 177.853 176.000 0.120 0.000 0.972 57 Q CA 1.838 57.709 55.803 0.113 0.000 0.847 57 Q CB -0.680 28.091 28.738 0.056 0.000 0.903 57 Q HN 0.392 nan 8.270 nan 0.000 0.433 58 A N 0.074 122.950 122.820 0.094 0.000 1.972 58 A HA -0.092 4.228 4.320 0.000 0.000 0.219 58 A C 2.111 179.718 177.584 0.038 0.000 1.169 58 A CA 1.420 53.493 52.037 0.061 0.000 0.635 58 A CB -0.553 18.479 19.000 0.053 0.000 0.810 58 A HN 0.550 nan 8.150 nan 0.000 0.446 59 I N -3.298 117.300 120.570 0.046 0.000 3.462 59 I HA 0.039 4.209 4.170 0.000 0.000 0.290 59 I C 1.348 177.398 176.117 -0.112 0.000 1.236 59 I CA 0.311 61.569 61.300 -0.070 0.000 1.418 59 I CB 0.165 38.087 38.000 -0.130 0.000 1.102 59 I HN 0.503 nan 8.210 nan 0.000 0.441 60 W N 1.730 123.018 121.300 -0.021 0.000 3.220 60 W HA 0.129 4.790 4.660 0.000 0.000 0.328 60 W C 2.241 178.745 176.519 -0.025 0.000 1.205 60 W CA -0.242 57.089 57.345 -0.023 0.000 1.773 60 W CB 0.327 29.777 29.460 -0.016 0.000 1.086 60 W HN -0.030 nan 8.180 nan 0.000 0.622 61 K N 0.309 120.804 120.400 0.159 0.000 2.057 61 K HA -0.080 4.240 4.320 0.000 0.000 0.206 61 K C 1.901 178.534 176.600 0.055 0.000 1.050 61 K CA 1.148 57.490 56.287 0.091 0.000 0.935 61 K CB -0.241 32.291 32.500 0.053 0.000 0.715 61 K HN 0.016 nan 8.250 nan 0.000 0.439 62 R N 0.609 121.117 120.500 0.014 0.000 2.223 62 R HA 0.111 4.452 4.340 0.000 0.000 0.198 62 R C -0.092 176.195 176.300 -0.022 0.000 0.984 62 R CA 0.918 57.005 56.100 -0.022 0.000 1.018 62 R CB 0.366 30.623 30.300 -0.072 0.000 0.945 62 R HN 0.532 nan 8.270 nan 0.000 0.479 63 G N -0.076 108.718 108.800 -0.009 0.000 2.851 63 G HA2 -0.152 3.808 3.960 0.000 0.000 0.272 63 G HA3 -0.152 3.808 3.960 0.000 0.000 0.272 63 G C 0.343 175.204 174.900 -0.064 0.000 1.100 63 G CA -0.182 44.942 45.100 0.040 0.000 1.197 63 G HN 0.389 nan 8.290 nan 0.000 0.561 64 V N 0.236 120.019 119.914 -0.218 0.000 0.542 64 V HA -0.429 3.692 4.120 0.000 0.000 0.092 64 V C 2.583 178.552 176.094 -0.207 0.000 2.107 64 V CA 3.158 65.297 62.300 -0.268 0.000 3.514 64 V CB -1.972 29.733 31.823 -0.196 0.000 0.805 64 V HN 1.077 nan 8.190 nan 0.000 0.840 65 K N 1.618 121.929 120.400 -0.148 0.000 2.089 65 K HA -0.025 4.295 4.320 0.000 0.000 0.210 65 K C 1.190 177.676 176.600 -0.191 0.000 1.048 65 K CA 2.408 58.607 56.287 -0.146 0.000 0.926 65 K CB -0.310 32.133 32.500 -0.095 0.000 0.714 65 K HN 1.814 nan 8.250 nan 0.000 0.448 66 G N -0.500 108.173 108.800 -0.211 0.000 2.245 66 G HA2 -0.023 3.937 3.960 0.000 0.000 0.116 66 G HA3 -0.023 3.937 3.960 0.000 0.000 0.116 66 G C -0.809 173.965 174.900 -0.210 0.000 1.054 66 G CA -0.236 44.760 45.100 -0.173 0.000 0.728 66 G HN 0.447 nan 8.290 nan 0.000 0.483 67 V N -2.659 117.089 119.914 -0.277 0.000 3.012 67 V HA 0.812 4.932 4.120 0.000 0.000 0.307 67 V C 0.158 176.027 176.094 -0.375 0.000 1.166 67 V CA -0.715 61.419 62.300 -0.275 0.000 0.974 67 V CB 1.897 33.566 31.823 -0.257 0.000 1.040 67 V HN 0.498 nan 8.190 nan 0.000 0.428 68 E N 2.247 122.297 120.200 -0.250 0.000 2.364 68 E HA 0.331 4.681 4.350 0.000 0.000 0.270 68 E C -0.241 176.285 176.600 -0.124 0.000 1.398 68 E CA -0.638 55.640 56.400 -0.203 0.000 1.721 68 E CB -0.310 29.340 29.700 -0.084 0.000 1.525 68 E HN 0.700 nan 8.360 nan 0.000 0.446 69 Y N 1.102 121.340 120.300 -0.103 0.000 2.753 69 Y HA -0.449 4.101 4.550 0.000 0.000 0.449 69 Y C 0.921 176.681 175.900 -0.233 0.000 1.127 69 Y CA 1.342 59.305 58.100 -0.229 0.000 2.530 69 Y CB -1.031 37.270 38.460 -0.265 0.000 1.155 69 Y HN 0.553 nan 8.280 nan 0.000 0.645 70 R N 2.268 122.733 120.500 -0.057 0.000 2.623 70 R HA 0.435 4.775 4.340 0.000 0.000 0.271 70 R C -1.014 175.292 176.300 0.011 0.000 1.043 70 R CA -0.001 56.081 56.100 -0.031 0.000 1.083 70 R CB -0.011 30.323 30.300 0.057 0.000 0.974 70 R HN 0.512 nan 8.270 nan 0.000 0.436 71 L N -0.456 120.763 121.223 -0.007 0.000 2.381 71 L HA 0.650 4.990 4.340 0.000 0.000 0.268 71 L C -0.680 176.195 176.870 0.007 0.000 0.997 71 L CA -1.374 53.468 54.840 0.003 0.000 0.818 71 L CB 1.894 43.952 42.059 -0.002 0.000 1.310 71 L HN 0.541 nan 8.230 nan 0.000 0.416 72 R N 2.342 122.851 120.500 0.015 0.000 2.457 72 R HA 0.865 5.205 4.340 0.000 0.000 0.284 72 R C -1.013 175.299 176.300 0.020 0.000 1.024 72 R CA -0.375 55.733 56.100 0.014 0.000 1.025 72 R CB 1.192 31.499 30.300 0.010 0.000 1.063 72 R HN 0.656 nan 8.270 nan 0.000 0.493 73 L N 1.142 122.377 121.223 0.021 0.000 2.466 73 L HA 0.522 4.862 4.340 0.000 0.000 0.258 73 L C -0.859 176.023 176.870 0.020 0.000 0.973 73 L CA -0.776 54.083 54.840 0.031 0.000 0.826 73 L CB 2.578 44.661 42.059 0.040 0.000 1.372 73 L HN 0.496 nan 8.230 nan 0.000 0.409 74 R N 2.943 123.447 120.500 0.007 0.000 2.494 74 R HA 0.749 5.090 4.340 0.000 0.000 0.305 74 R C -1.558 174.724 176.300 -0.029 0.000 0.959 74 R CA -0.478 55.609 56.100 -0.022 0.000 0.864 74 R CB 1.971 32.254 30.300 -0.029 0.000 1.159 74 R HN 0.581 nan 8.270 nan 0.000 0.446 75 I N 1.793 122.342 120.570 -0.036 0.000 2.656 75 I HA 0.362 4.532 4.170 0.000 0.000 0.292 75 I C -1.297 174.764 176.117 -0.094 0.000 1.144 75 I CA -0.234 61.053 61.300 -0.022 0.000 1.038 75 I CB 2.336 40.377 38.000 0.068 0.000 1.244 75 I HN 0.618 nan 8.210 nan 0.000 0.420 76 S N 5.353 120.974 115.700 -0.131 0.000 2.704 76 S HA 0.782 5.252 4.470 0.000 0.000 0.296 76 S C -1.306 173.221 174.600 -0.122 0.000 1.138 76 S CA -0.700 57.350 58.200 -0.250 0.000 0.875 76 S CB 1.590 64.424 63.200 -0.610 0.000 1.151 76 S HN 0.740 nan 8.310 nan 0.000 0.500 77 R N 1.835 122.259 120.500 -0.127 0.000 2.888 77 R HA 0.788 5.128 4.340 0.000 0.000 0.264 77 R C -1.847 174.429 176.300 -0.040 0.000 1.045 77 R CA -0.670 55.398 56.100 -0.053 0.000 0.962 77 R CB 0.304 30.578 30.300 -0.044 0.000 1.210 77 R HN 0.668 nan 8.270 nan 0.000 0.479 78 K N -0.044 120.351 120.400 -0.008 0.000 2.635 78 K HA -0.022 4.299 4.320 0.000 0.000 0.999 78 K C -0.797 175.805 176.600 0.003 0.000 1.268 78 K CA 0.913 57.203 56.287 0.005 0.000 1.101 78 K CB -0.226 32.280 32.500 0.010 0.000 3.442 78 K HN 0.940 nan 8.250 nan 0.000 0.123 79 R N 2.365 122.870 120.500 0.008 0.000 1.759 79 R HA -0.032 4.308 4.340 0.000 0.000 0.420 79 R C 0.010 176.317 176.300 0.012 0.000 0.266 79 R CA 1.762 57.867 56.100 0.008 0.000 1.395 79 R CB -1.926 28.377 30.300 0.004 0.000 1.943 79 R HN 0.714 nan 8.270 nan 0.000 0.224 80 N N 0.376 119.085 118.700 0.015 0.000 2.069 80 N HA -0.118 4.622 4.740 0.000 0.000 0.191 80 N C 1.331 176.852 175.510 0.017 0.000 1.031 80 N CA 1.865 54.926 53.050 0.019 0.000 0.852 80 N CB -0.024 38.478 38.487 0.025 0.000 1.018 80 N HN 0.538 nan 8.380 nan 0.000 0.423 81 E N 0.032 120.242 120.200 0.016 0.000 2.225 81 E HA 0.001 4.351 4.350 0.000 0.000 0.202 81 E C 1.660 178.271 176.600 0.018 0.000 0.987 81 E CA 0.159 56.569 56.400 0.016 0.000 1.010 81 E CB -0.172 29.536 29.700 0.013 0.000 1.464 81 E HN 0.214 nan 8.360 nan 0.000 0.508 82 E N 0.993 121.203 120.200 0.016 0.000 2.077 82 E HA -0.248 4.102 4.350 0.000 0.000 0.193 82 E C 1.891 178.502 176.600 0.018 0.000 0.989 82 E CA 1.552 57.962 56.400 0.017 0.000 0.800 82 E CB -0.361 29.347 29.700 0.013 0.000 0.746 82 E HN 0.280 nan 8.360 nan 0.000 0.452 83 E N 1.667 121.877 120.200 0.018 0.000 2.077 83 E HA -0.159 4.191 4.350 0.000 0.000 0.193 83 E C -0.088 176.525 176.600 0.021 0.000 0.989 83 E CA 1.698 58.109 56.400 0.018 0.000 0.800 83 E CB 0.012 29.722 29.700 0.016 0.000 0.746 83 E HN 0.245 nan 8.360 nan 0.000 0.452 84 D N -1.005 119.410 120.400 0.025 0.000 2.934 84 D HA 0.301 4.941 4.640 0.000 0.000 0.249 84 D C -1.471 174.850 176.300 0.035 0.000 1.293 84 D CA 0.188 54.206 54.000 0.030 0.000 0.812 84 D CB 0.222 41.040 40.800 0.030 0.000 1.439 84 D HN 0.238 nan 8.370 nan 0.000 0.555 85 A N 2.762 125.603 122.820 0.035 0.000 2.540 85 A HA 0.341 4.661 4.320 0.000 0.000 0.239 85 A C 0.224 177.838 177.584 0.050 0.000 1.061 85 A CA 0.174 52.234 52.037 0.038 0.000 0.758 85 A CB 0.393 19.415 19.000 0.036 0.000 0.991 85 A HN 0.276 nan 8.150 nan 0.000 0.502 86 K N 2.644 123.076 120.400 0.052 0.000 2.389 86 K HA 0.238 4.559 4.320 0.000 0.000 0.261 86 K C -1.002 175.635 176.600 0.060 0.000 1.014 86 K CA -0.402 55.927 56.287 0.070 0.000 0.920 86 K CB 1.147 33.692 32.500 0.075 0.000 1.149 86 K HN 0.673 nan 8.250 nan 0.000 0.444 87 N N 3.991 122.738 118.700 0.078 0.000 2.573 87 N HA 0.315 5.055 4.740 0.000 0.000 0.262 87 N C -2.891 172.691 175.510 0.120 0.000 1.029 87 N CA -1.987 51.108 53.050 0.075 0.000 0.882 87 N CB 1.353 39.883 38.487 0.072 0.000 1.204 87 N HN 0.121 nan 8.380 nan 0.000 0.519 88 P HA 0.183 nan 4.420 nan 0.000 0.276 88 P C -0.804 176.564 177.300 0.112 0.000 1.230 88 P CA -0.371 62.831 63.100 0.171 0.000 0.776 88 P CB 0.850 32.581 31.700 0.051 0.000 0.888 89 L N 6.150 127.545 121.223 0.286 0.000 2.475 89 L HA 0.358 4.698 4.340 0.000 0.000 0.253 89 L C -1.241 175.863 176.870 0.390 0.000 1.483 89 L CA -0.141 54.833 54.840 0.223 0.000 0.869 89 L CB -0.655 41.511 42.059 0.179 0.000 1.086 89 L HN 0.459 nan 8.230 nan 0.000 0.514 90 F N -0.258 119.737 119.950 0.074 0.000 2.174 90 F HA 0.519 5.047 4.527 0.000 0.000 0.234 90 F C -0.560 175.282 175.800 0.069 0.000 1.304 90 F CA -0.623 57.414 58.000 0.062 0.000 1.123 90 F CB 0.406 39.437 39.000 0.051 0.000 2.117 90 F HN -0.079 nan 8.300 nan 0.000 0.133 91 S N -0.433 115.165 115.700 -0.171 0.000 2.519 91 S HA 0.618 5.088 4.470 0.000 0.000 0.309 91 S C -1.516 172.833 174.600 -0.419 0.000 1.100 91 S CA -0.339 57.759 58.200 -0.170 0.000 1.059 91 S CB 0.566 63.777 63.200 0.018 0.000 1.008 91 S HN 0.586 nan 8.310 nan 0.000 0.478 92 Y N 0.000 120.079 120.300 -0.368 0.000 2.660 92 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 92 Y CA 0.000 57.921 58.100 -0.298 0.000 1.940 92 Y CB 0.000 38.301 38.460 -0.265 0.000 1.050 92 Y HN 0.000 nan 8.280 nan 0.000 0.758