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 2qtw_1_A DATA FIRST_RESID 61 DATA SEQUENCE TATFHRCAKD PWRLPGTYVV VLKEETHLSQ SERTARRLQA QAARRGYLTK DATA SEQUENCE ILHVFHGLLP GFLVKMSGDL LELALKLPHV DYIEEDSSVF AQ 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 61 T HA 0.000 nan 4.350 nan 0.000 0.228 61 T C 0.000 174.744 174.700 0.073 0.000 1.109 61 T CA 0.000 62.129 62.100 0.049 0.000 1.349 61 T CB 0.000 68.899 68.868 0.051 0.000 0.612 62 A N 2.297 125.158 122.820 0.068 0.000 2.366 62 A HA 0.718 5.037 4.320 -0.000 0.000 0.272 62 A C 0.637 178.283 177.584 0.103 0.000 1.135 62 A CA 0.102 52.198 52.037 0.099 0.000 0.804 62 A CB 0.266 19.308 19.000 0.069 0.000 1.064 62 A HN 0.867 nan 8.150 nan 0.000 0.499 63 T N -0.697 113.955 114.554 0.164 0.000 2.930 63 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 63 T C -0.742 174.011 174.700 0.088 0.000 1.052 63 T CA -0.560 61.588 62.100 0.080 0.000 1.017 63 T CB 1.271 70.164 68.868 0.041 0.000 1.137 63 T HN 0.644 nan 8.240 nan 0.000 0.511 64 F N 1.594 121.365 119.950 -0.300 0.000 2.480 64 F HA 0.642 5.169 4.527 -0.000 0.000 0.329 64 F C -0.639 174.824 175.800 -0.562 0.000 1.091 64 F CA -1.144 56.712 58.000 -0.239 0.000 0.972 64 F CB 1.326 40.255 39.000 -0.118 0.000 1.150 64 F HN 0.708 nan 8.300 nan 0.000 0.467 65 H N 4.900 123.535 119.070 -0.726 0.000 2.894 65 H HA 0.505 5.061 4.556 -0.000 0.000 0.367 65 H C -0.947 173.924 175.328 -0.761 0.000 1.144 65 H CA -0.856 54.825 56.048 -0.611 0.000 1.180 65 H CB 2.483 32.099 29.762 -0.242 0.000 1.758 65 H HN 0.748 nan 8.280 nan 0.000 0.541 66 R N 0.509 120.758 120.500 -0.419 0.000 2.799 66 R HA 0.489 4.829 4.340 -0.000 0.000 0.270 66 R C -0.813 175.446 176.300 -0.067 0.000 1.010 66 R CA -0.733 55.243 56.100 -0.206 0.000 0.916 66 R CB 1.099 31.300 30.300 -0.164 0.000 1.228 66 R HN 0.510 nan 8.270 nan 0.000 0.469 67 C N 1.541 120.841 119.300 0.000 0.000 2.634 67 C HA 0.310 4.770 4.460 -0.000 0.000 0.418 67 C C 1.961 176.957 174.990 0.009 0.000 1.373 67 C CA 0.524 59.566 59.018 0.040 0.000 1.756 67 C CB -0.384 27.427 27.740 0.117 0.000 2.589 67 C HN 0.888 nan 8.230 nan 0.000 0.602 68 A N 5.594 128.408 122.820 -0.010 0.000 2.015 68 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 68 A C 1.265 178.795 177.584 -0.089 0.000 1.163 68 A CA 1.128 53.139 52.037 -0.043 0.000 0.646 68 A CB -0.166 18.807 19.000 -0.045 0.000 0.806 68 A HN 0.869 nan 8.150 nan 0.000 0.448 69 K N 1.236 121.557 120.400 -0.132 0.000 2.171 69 K HA 0.084 4.403 4.320 -0.000 0.000 0.274 69 K C -0.388 176.092 176.600 -0.200 0.000 1.110 69 K CA 0.059 56.152 56.287 -0.324 0.000 0.952 69 K CB 0.818 32.863 32.500 -0.758 0.000 1.309 69 K HN 0.330 nan 8.250 nan 0.000 0.414 70 D N 3.145 123.462 120.400 -0.137 0.000 2.133 70 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 70 D C -0.927 175.378 176.300 0.008 0.000 0.997 70 D CA 1.297 55.274 54.000 -0.039 0.000 0.840 70 D CB -0.183 40.600 40.800 -0.029 0.000 0.947 70 D HN 0.327 nan 8.370 nan 0.000 0.452 71 P HA -0.086 nan 4.420 nan 0.000 0.225 71 P C 0.417 177.927 177.300 0.350 0.000 1.148 71 P CA 0.797 63.954 63.100 0.094 0.000 0.779 71 P CB -0.048 31.668 31.700 0.027 0.000 0.780 72 W N -0.253 121.105 121.300 0.096 0.000 3.290 72 W HA 0.218 4.878 4.660 -0.000 0.000 0.287 72 W C 0.775 177.337 176.519 0.072 0.000 1.288 72 W CA -0.567 56.864 57.345 0.143 0.000 1.725 72 W CB -0.870 28.705 29.460 0.191 0.000 1.103 72 W HN -0.093 nan 8.180 nan 0.000 0.670 73 R N 1.141 121.792 120.500 0.252 0.000 2.694 73 R HA 0.313 4.653 4.340 -0.000 0.000 0.268 73 R C -0.077 176.281 176.300 0.097 0.000 1.061 73 R CA 0.098 56.282 56.100 0.140 0.000 1.133 73 R CB 0.467 30.830 30.300 0.105 0.000 1.020 73 R HN -0.135 nan 8.270 nan 0.000 0.475 74 L N 3.907 125.152 121.223 0.037 0.000 2.529 74 L HA 0.317 4.657 4.340 -0.000 0.000 0.246 74 L C -2.278 174.557 176.870 -0.059 0.000 1.394 74 L CA -2.166 52.673 54.840 -0.002 0.000 0.906 74 L CB 1.374 43.418 42.059 -0.025 0.000 1.170 74 L HN 0.321 nan 8.230 nan 0.000 0.501 75 P HA 0.123 nan 4.420 nan 0.000 0.268 75 P C 1.038 178.299 177.300 -0.064 0.000 1.208 75 P CA 0.738 63.822 63.100 -0.027 0.000 0.777 75 P CB 0.884 32.630 31.700 0.078 0.000 0.875 76 G N 0.122 108.874 108.800 -0.080 0.000 2.195 76 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.246 76 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.246 76 G C 0.028 174.902 174.900 -0.042 0.000 0.984 76 G CA 0.207 45.338 45.100 0.052 0.000 0.633 76 G HN 0.705 nan 8.290 nan 0.000 0.525 77 T N 0.196 114.535 114.554 -0.359 0.000 2.881 77 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 77 T C -1.382 173.002 174.700 -0.527 0.000 1.000 77 T CA -0.335 61.633 62.100 -0.220 0.000 0.978 77 T CB 1.857 70.675 68.868 -0.083 0.000 0.997 77 T HN 0.289 nan 8.240 nan 0.000 0.443 78 Y N 0.554 120.929 120.300 0.125 0.000 2.442 78 Y HA 0.544 5.094 4.550 -0.000 0.000 0.344 78 Y C -0.277 175.685 175.900 0.103 0.000 0.976 78 Y CA -1.216 56.962 58.100 0.131 0.000 1.040 78 Y CB 1.617 40.149 38.460 0.120 0.000 1.228 78 Y HN 0.325 nan 8.280 nan 0.000 0.451 79 V N 4.423 124.463 119.914 0.210 0.000 2.364 79 V HA 0.276 4.395 4.120 -0.000 0.000 0.272 79 V C -0.352 175.728 176.094 -0.023 0.000 1.036 79 V CA -0.767 61.601 62.300 0.114 0.000 0.880 79 V CB 0.902 32.764 31.823 0.066 0.000 0.991 79 V HN 0.538 nan 8.190 nan 0.000 0.460 80 V N 6.579 126.346 119.914 -0.246 0.000 2.348 80 V HA 0.305 4.425 4.120 -0.000 0.000 0.270 80 V C 0.057 175.886 176.094 -0.442 0.000 1.037 80 V CA -0.394 61.628 62.300 -0.463 0.000 0.872 80 V CB 1.526 32.737 31.823 -1.021 0.000 1.002 80 V HN 0.621 nan 8.190 nan 0.000 0.464 81 V N 7.174 126.822 119.914 -0.443 0.000 2.370 81 V HA 0.453 4.573 4.120 -0.000 0.000 0.279 81 V C 0.159 176.035 176.094 -0.363 0.000 1.029 81 V CA -0.401 61.591 62.300 -0.514 0.000 0.870 81 V CB 1.367 32.575 31.823 -1.025 0.000 0.984 81 V HN 0.615 nan 8.190 nan 0.000 0.451 82 L N 3.541 124.659 121.223 -0.175 0.000 2.400 82 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 82 L C 0.467 177.327 176.870 -0.016 0.000 1.061 82 L CA -1.029 53.789 54.840 -0.037 0.000 0.799 82 L CB 1.040 43.135 42.059 0.059 0.000 1.240 82 L HN 0.503 nan 8.230 nan 0.000 0.461 83 K N 0.457 120.890 120.400 0.055 0.000 2.355 83 K HA -0.036 4.284 4.320 -0.000 0.000 0.270 83 K C 0.867 177.496 176.600 0.048 0.000 1.003 83 K CA 0.051 56.377 56.287 0.065 0.000 0.957 83 K CB 0.763 33.322 32.500 0.099 0.000 0.939 83 K HN 0.526 nan 8.250 nan 0.000 0.482 84 E N 2.199 122.427 120.200 0.048 0.000 2.108 84 E HA -0.302 4.048 4.350 -0.000 0.000 0.203 84 E C 0.472 177.092 176.600 0.033 0.000 1.022 84 E CA 1.901 58.323 56.400 0.037 0.000 0.823 84 E CB 0.163 29.887 29.700 0.040 0.000 0.744 84 E HN 0.550 nan 8.360 nan 0.000 0.456 85 E N -0.163 120.062 120.200 0.041 0.000 2.465 85 E HA 0.054 4.403 4.350 -0.000 0.000 0.191 85 E C -0.465 176.155 176.600 0.033 0.000 1.053 85 E CA -0.028 56.396 56.400 0.040 0.000 0.869 85 E CB 0.553 30.281 29.700 0.046 0.000 0.977 85 E HN 0.110 nan 8.360 nan 0.000 0.483 86 T N 1.408 115.968 114.554 0.011 0.000 2.908 86 T HA -0.081 4.269 4.350 -0.000 0.000 0.301 86 T C -0.051 174.642 174.700 -0.012 0.000 1.019 86 T CA 0.201 62.269 62.100 -0.053 0.000 1.152 86 T CB 0.369 69.186 68.868 -0.085 0.000 0.966 86 T HN 0.174 nan 8.240 nan 0.000 0.540 87 H N 2.717 121.720 119.070 -0.113 0.000 2.511 87 H HA 0.153 4.709 4.556 -0.000 0.000 0.346 87 H C 0.992 176.277 175.328 -0.073 0.000 1.128 87 H CA -0.961 55.045 56.048 -0.070 0.000 1.342 87 H CB 1.053 30.773 29.762 -0.069 0.000 1.470 87 H HN 0.493 nan 8.280 nan 0.000 0.546 88 L N 3.559 124.533 121.223 -0.415 0.000 2.051 88 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 88 L C 2.142 178.997 176.870 -0.025 0.000 1.076 88 L CA 1.963 56.661 54.840 -0.237 0.000 0.758 88 L CB -0.941 40.835 42.059 -0.471 0.000 0.890 88 L HN 0.560 nan 8.230 nan 0.000 0.433 89 S N -0.924 114.911 115.700 0.225 0.000 2.383 89 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 89 S C 1.813 176.441 174.600 0.046 0.000 1.030 89 S CA 1.570 59.841 58.200 0.119 0.000 1.002 89 S CB -0.252 63.014 63.200 0.110 0.000 0.829 89 S HN 0.636 nan 8.310 nan 0.000 0.467 90 Q N 0.584 120.408 119.800 0.040 0.000 2.119 90 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 90 Q C 2.418 178.415 176.000 -0.006 0.000 0.972 90 Q CA 1.394 57.170 55.803 -0.046 0.000 0.847 90 Q CB -0.204 28.362 28.738 -0.286 0.000 0.903 90 Q HN 0.404 nan 8.270 nan 0.000 0.433 91 S N 1.170 116.876 115.700 0.011 0.000 2.368 91 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 91 S C 1.722 176.343 174.600 0.034 0.000 1.030 91 S CA 1.300 59.562 58.200 0.103 0.000 0.999 91 S CB -0.178 63.103 63.200 0.135 0.000 0.844 91 S HN 0.366 nan 8.310 nan 0.000 0.459 92 E N 0.890 121.072 120.200 -0.029 0.000 2.077 92 E HA -0.099 4.250 4.350 -0.000 0.000 0.193 92 E C 2.404 178.941 176.600 -0.104 0.000 0.989 92 E CA 0.811 57.154 56.400 -0.095 0.000 0.800 92 E CB -0.111 29.540 29.700 -0.081 0.000 0.746 92 E HN 0.367 nan 8.360 nan 0.000 0.452 93 R N 0.112 120.586 120.500 -0.043 0.000 2.096 93 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 93 R C 2.414 178.699 176.300 -0.025 0.000 1.127 93 R CA 1.617 57.702 56.100 -0.026 0.000 0.968 93 R CB -0.285 30.025 30.300 0.016 0.000 0.861 93 R HN 0.113 nan 8.270 nan 0.000 0.440 94 T N 0.717 115.282 114.554 0.018 0.000 2.777 94 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 94 T C 1.922 176.534 174.700 -0.148 0.000 1.040 94 T CA 1.314 63.451 62.100 0.062 0.000 1.141 94 T CB -0.205 68.822 68.868 0.265 0.000 0.868 94 T HN 0.372 nan 8.240 nan 0.000 0.444 95 A N 2.144 124.655 122.820 -0.515 0.000 1.883 95 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 95 A C 2.382 179.725 177.584 -0.402 0.000 1.186 95 A CA 1.247 52.718 52.037 -0.944 0.000 0.624 95 A CB -0.352 17.999 19.000 -1.081 0.000 0.822 95 A HN 0.192 nan 8.150 nan 0.000 0.444 96 R N -0.429 119.926 120.500 -0.241 0.000 2.081 96 R HA -0.082 4.257 4.340 -0.000 0.000 0.235 96 R C 2.235 178.482 176.300 -0.089 0.000 1.131 96 R CA 1.586 57.605 56.100 -0.135 0.000 0.960 96 R CB -1.015 29.229 30.300 -0.093 0.000 0.856 96 R HN 0.718 nan 8.270 nan 0.000 0.436 97 R N 0.612 121.070 120.500 -0.071 0.000 2.073 97 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 97 R C 2.153 178.437 176.300 -0.027 0.000 1.134 97 R CA 1.339 57.420 56.100 -0.032 0.000 0.952 97 R CB -0.444 29.852 30.300 -0.007 0.000 0.850 97 R HN 0.113 nan 8.270 nan 0.000 0.433 98 L N 1.542 122.747 121.223 -0.030 0.000 2.013 98 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 98 L C 2.098 178.959 176.870 -0.015 0.000 1.073 98 L CA 1.887 56.725 54.840 -0.004 0.000 0.753 98 L CB -0.595 41.493 42.059 0.048 0.000 0.890 98 L HN 0.296 nan 8.230 nan 0.000 0.432 99 Q N -0.925 118.852 119.800 -0.039 0.000 2.124 99 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 99 Q C 2.206 178.204 176.000 -0.003 0.000 0.977 99 Q CA 1.500 57.293 55.803 -0.017 0.000 0.850 99 Q CB -0.297 28.419 28.738 -0.037 0.000 0.901 99 Q HN 0.715 nan 8.270 nan 0.000 0.429 100 A N 1.128 123.940 122.820 -0.013 0.000 1.873 100 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 100 A C 1.987 179.574 177.584 0.006 0.000 1.186 100 A CA 1.259 53.294 52.037 -0.004 0.000 0.616 100 A CB -0.452 18.542 19.000 -0.011 0.000 0.823 100 A HN 0.306 nan 8.150 nan 0.000 0.442 101 Q N -0.608 119.191 119.800 -0.001 0.000 2.124 101 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 101 Q C 2.407 178.412 176.000 0.008 0.000 0.977 101 Q CA 1.283 57.086 55.803 -0.001 0.000 0.850 101 Q CB -0.374 28.356 28.738 -0.013 0.000 0.901 101 Q HN 0.691 nan 8.270 nan 0.000 0.429 102 A N 1.200 124.026 122.820 0.010 0.000 1.858 102 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 102 A C 2.337 179.995 177.584 0.124 0.000 1.190 102 A CA 1.589 53.651 52.037 0.042 0.000 0.617 102 A CB -0.923 18.100 19.000 0.038 0.000 0.827 102 A HN 0.399 nan 8.150 nan 0.000 0.443 103 A N -0.254 122.615 122.820 0.082 0.000 1.940 103 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 103 A C 2.207 179.830 177.584 0.064 0.000 1.176 103 A CA 1.646 53.726 52.037 0.071 0.000 0.631 103 A CB -0.511 18.511 19.000 0.038 0.000 0.814 103 A HN 0.551 nan 8.150 nan 0.000 0.446 104 R N -1.283 119.249 120.500 0.054 0.000 2.237 104 R HA 0.003 4.343 4.340 -0.000 0.000 0.219 104 R C 1.754 178.095 176.300 0.067 0.000 1.080 104 R CA 1.113 57.240 56.100 0.045 0.000 0.995 104 R CB -0.122 30.195 30.300 0.029 0.000 0.875 104 R HN 0.406 nan 8.270 nan 0.000 0.462 105 R N -0.786 119.786 120.500 0.121 0.000 2.334 105 R HA 0.086 4.426 4.340 -0.000 0.000 0.216 105 R C 0.646 177.073 176.300 0.211 0.000 0.905 105 R CA 0.524 56.739 56.100 0.192 0.000 1.064 105 R CB 0.915 31.364 30.300 0.247 0.000 1.046 105 R HN 0.344 nan 8.270 nan 0.000 0.508 106 G N -0.245 108.622 108.800 0.113 0.000 2.141 106 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.242 106 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.242 106 G C -0.449 174.381 174.900 -0.117 0.000 0.982 106 G CA -0.276 44.808 45.100 -0.027 0.000 0.662 106 G HN 0.289 nan 8.290 nan 0.000 0.527 107 Y N -0.265 120.038 120.300 0.004 0.000 2.330 107 Y HA 0.639 5.189 4.550 -0.000 0.000 0.336 107 Y C 1.091 176.999 175.900 0.012 0.000 1.036 107 Y CA -0.991 57.114 58.100 0.009 0.000 1.125 107 Y CB 1.188 39.652 38.460 0.007 0.000 1.194 107 Y HN 0.115 nan 8.280 nan 0.000 0.469 108 L N 3.875 125.180 121.223 0.136 0.000 2.380 108 L HA 0.417 4.757 4.340 -0.000 0.000 0.273 108 L C 0.318 177.263 176.870 0.125 0.000 1.138 108 L CA -0.095 54.804 54.840 0.099 0.000 0.832 108 L CB 0.689 42.784 42.059 0.060 0.000 1.124 108 L HN 0.727 nan 8.230 nan 0.000 0.454 109 T N -0.012 114.597 114.554 0.093 0.000 2.906 109 T HA 0.573 4.923 4.350 -0.000 0.000 0.295 109 T C -0.786 173.955 174.700 0.069 0.000 1.075 109 T CA -1.053 61.102 62.100 0.092 0.000 1.005 109 T CB 2.358 71.275 68.868 0.083 0.000 1.136 109 T HN 0.487 nan 8.240 nan 0.000 0.498 110 K N 1.545 121.993 120.400 0.080 0.000 2.541 110 K HA 0.483 4.803 4.320 -0.000 0.000 0.250 110 K C -1.085 175.561 176.600 0.076 0.000 0.950 110 K CA -0.930 55.393 56.287 0.060 0.000 0.805 110 K CB 1.254 33.788 32.500 0.058 0.000 1.166 110 K HN 0.559 nan 8.250 nan 0.000 0.430 111 I N 7.125 127.720 120.570 0.041 0.000 2.308 111 I HA 0.051 4.221 4.170 -0.000 0.000 0.293 111 I C 1.176 177.321 176.117 0.046 0.000 1.078 111 I CA 0.094 61.423 61.300 0.048 0.000 1.292 111 I CB 0.517 38.486 38.000 -0.053 0.000 1.423 111 I HN 0.733 nan 8.210 nan 0.000 0.493 112 L N 5.615 126.889 121.223 0.086 0.000 2.240 112 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 112 L C 0.866 177.783 176.870 0.079 0.000 1.106 112 L CA 0.837 55.720 54.840 0.071 0.000 0.793 112 L CB -0.201 41.906 42.059 0.080 0.000 0.927 112 L HN 0.619 nan 8.230 nan 0.000 0.446 113 H N -1.047 117.976 119.070 -0.078 0.000 3.121 113 H HA 0.297 4.853 4.556 -0.000 0.000 0.337 113 H C -1.861 173.340 175.328 -0.211 0.000 1.198 113 H CA -0.487 55.434 56.048 -0.211 0.000 1.274 113 H CB 2.165 31.683 29.762 -0.407 0.000 1.954 113 H HN -0.316 nan 8.280 nan 0.000 0.531 114 V N 5.476 124.980 119.914 -0.682 0.000 2.384 114 V HA 0.282 4.402 4.120 -0.000 0.000 0.287 114 V C -0.305 175.552 176.094 -0.395 0.000 1.020 114 V CA -0.544 61.573 62.300 -0.305 0.000 0.850 114 V CB 0.985 32.722 31.823 -0.143 0.000 0.987 114 V HN 0.422 nan 8.190 nan 0.000 0.436 115 F N 5.552 125.574 119.950 0.120 0.000 2.410 115 F HA 0.561 5.087 4.527 -0.000 0.000 0.348 115 F C 0.667 176.579 175.800 0.188 0.000 1.106 115 F CA 0.009 58.122 58.000 0.188 0.000 1.163 115 F CB 0.626 39.727 39.000 0.167 0.000 1.129 115 F HN 0.680 nan 8.300 nan 0.000 0.516 116 H N 0.565 119.757 119.070 0.204 0.000 3.046 116 H HA 0.569 5.125 4.556 -0.000 0.000 0.363 116 H C 0.200 175.578 175.328 0.084 0.000 1.203 116 H CA -0.850 55.252 56.048 0.090 0.000 1.169 116 H CB 1.464 31.217 29.762 -0.015 0.000 1.851 116 H HN 0.692 nan 8.280 nan 0.000 0.546 117 G N 1.068 109.873 108.800 0.009 0.000 2.391 117 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.204 117 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.204 117 G C 0.337 175.230 174.900 -0.012 0.000 1.012 117 G CA 0.336 45.405 45.100 -0.052 0.000 0.651 117 G HN 0.532 nan 8.290 nan 0.000 0.494 118 L N -0.410 120.817 121.223 0.006 0.000 2.675 118 L HA 0.574 4.914 4.340 -0.000 0.000 0.178 118 L C 0.759 177.623 176.870 -0.010 0.000 1.135 118 L CA 0.185 55.021 54.840 -0.006 0.000 0.855 118 L CB 0.221 42.268 42.059 -0.020 0.000 1.235 118 L HN 0.070 nan 8.230 nan 0.000 0.499 119 L N 1.329 122.537 121.223 -0.025 0.000 2.346 119 L HA 0.455 4.795 4.340 -0.000 0.000 0.274 119 L C -2.485 174.400 176.870 0.024 0.000 1.007 119 L CA -1.768 53.043 54.840 -0.049 0.000 0.818 119 L CB 2.131 44.090 42.059 -0.168 0.000 1.284 119 L HN -0.109 nan 8.230 nan 0.000 0.424 120 P HA 0.540 nan 4.420 nan 0.000 0.286 120 P C -0.383 176.970 177.300 0.087 0.000 1.261 120 P CA -0.028 63.128 63.100 0.093 0.000 0.821 120 P CB 2.163 33.894 31.700 0.050 0.000 1.013 121 G N 1.212 110.145 108.800 0.221 0.000 2.368 121 G HA2 0.449 4.409 3.960 -0.000 0.000 0.269 121 G HA3 0.449 4.409 3.960 -0.000 0.000 0.269 121 G C -1.877 173.312 174.900 0.481 0.000 1.291 121 G CA -0.692 44.530 45.100 0.203 0.000 0.903 121 G HN 0.559 nan 8.290 nan 0.000 0.483 122 F N -1.966 118.193 119.950 0.349 0.000 2.713 122 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 122 F C -1.403 174.594 175.800 0.329 0.000 1.141 122 F CA -1.458 56.699 58.000 0.261 0.000 0.939 122 F CB 1.654 40.712 39.000 0.096 0.000 1.325 122 F HN 0.683 nan 8.300 nan 0.000 0.453 123 L N 2.759 124.225 121.223 0.405 0.000 2.296 123 L HA 0.862 5.202 4.340 -0.000 0.000 0.286 123 L C -1.381 175.689 176.870 0.334 0.000 1.023 123 L CA -0.786 54.254 54.840 0.334 0.000 0.812 123 L CB 1.488 43.687 42.059 0.233 0.000 1.223 123 L HN 0.793 nan 8.230 nan 0.000 0.421 124 V N 5.626 125.736 119.914 0.326 0.000 2.638 124 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 124 V C -0.844 175.405 176.094 0.257 0.000 1.052 124 V CA -0.792 61.697 62.300 0.314 0.000 0.885 124 V CB 1.977 34.053 31.823 0.422 0.000 0.999 124 V HN 0.888 nan 8.190 nan 0.000 0.424 125 K N 8.156 128.671 120.400 0.191 0.000 2.264 125 K HA 0.772 5.092 4.320 -0.000 0.000 0.277 125 K C -0.588 176.122 176.600 0.184 0.000 1.067 125 K CA -0.447 55.939 56.287 0.165 0.000 0.900 125 K CB 0.701 33.266 32.500 0.108 0.000 1.124 125 K HN 0.856 nan 8.250 nan 0.000 0.469 126 M N 0.510 120.255 119.600 0.241 0.000 2.732 126 M HA 0.272 4.751 4.480 -0.000 0.000 0.272 126 M C -0.993 175.459 176.300 0.254 0.000 1.203 126 M CA -0.944 54.483 55.300 0.212 0.000 0.841 126 M CB 1.514 34.206 32.600 0.153 0.000 1.685 126 M HN 0.307 nan 8.290 nan 0.000 0.492 127 S N 0.162 115.981 115.700 0.198 0.000 2.562 127 S HA 0.402 4.872 4.470 -0.000 0.000 0.281 127 S C 1.204 175.830 174.600 0.044 0.000 1.333 127 S CA 0.447 58.757 58.200 0.183 0.000 1.052 127 S CB 0.810 64.173 63.200 0.273 0.000 0.884 127 S HN 0.940 nan 8.310 nan 0.000 0.506 128 G N 3.098 111.948 108.800 0.083 0.000 2.498 128 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 128 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 128 G C 0.884 175.642 174.900 -0.236 0.000 1.119 128 G CA 0.604 45.611 45.100 -0.154 0.000 0.766 128 G HN 0.798 nan 8.290 nan 0.000 0.552 129 D N 0.750 121.071 120.400 -0.132 0.000 2.172 129 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 129 D C 2.253 178.356 176.300 -0.328 0.000 0.999 129 D CA 0.654 54.548 54.000 -0.177 0.000 0.856 129 D CB -0.196 40.555 40.800 -0.081 0.000 0.934 129 D HN 0.353 nan 8.370 nan 0.000 0.453 130 L N 0.085 121.055 121.223 -0.422 0.000 2.599 130 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 130 L C 2.012 178.673 176.870 -0.349 0.000 1.141 130 L CA -0.127 54.467 54.840 -0.410 0.000 0.877 130 L CB -0.083 41.741 42.059 -0.391 0.000 1.009 130 L HN 0.038 nan 8.230 nan 0.000 0.447 131 L N -0.431 120.537 121.223 -0.426 0.000 2.056 131 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 131 L C 2.457 179.136 176.870 -0.319 0.000 1.078 131 L CA 1.302 55.854 54.840 -0.480 0.000 0.749 131 L CB -0.304 41.298 42.059 -0.762 0.000 0.901 131 L HN 0.306 nan 8.230 nan 0.000 0.433 132 E N -0.105 119.941 120.200 -0.258 0.000 2.085 132 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 132 E C 2.087 178.608 176.600 -0.132 0.000 0.994 132 E CA 1.252 57.552 56.400 -0.167 0.000 0.801 132 E CB -0.143 29.478 29.700 -0.132 0.000 0.743 132 E HN 0.240 nan 8.360 nan 0.000 0.453 133 L N 0.961 122.096 121.223 -0.146 0.000 2.017 133 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 133 L C 2.194 179.013 176.870 -0.085 0.000 1.073 133 L CA 2.195 56.969 54.840 -0.109 0.000 0.745 133 L CB -0.755 41.227 42.059 -0.128 0.000 0.894 133 L HN 0.032 nan 8.230 nan 0.000 0.432 134 A N -0.612 122.143 122.820 -0.108 0.000 1.933 134 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 134 A C 2.243 179.803 177.584 -0.040 0.000 1.175 134 A CA 1.901 53.902 52.037 -0.059 0.000 0.628 134 A CB -0.960 17.982 19.000 -0.096 0.000 0.814 134 A HN 0.519 nan 8.150 nan 0.000 0.444 135 L N -1.140 120.041 121.223 -0.069 0.000 2.362 135 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 135 L C 2.012 178.872 176.870 -0.018 0.000 1.134 135 L CA 1.158 55.978 54.840 -0.033 0.000 0.807 135 L CB -0.206 41.828 42.059 -0.041 0.000 0.927 135 L HN 0.316 nan 8.230 nan 0.000 0.447 136 K N -0.281 120.103 120.400 -0.027 0.000 2.404 136 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 136 K C 0.386 176.976 176.600 -0.017 0.000 1.023 136 K CA -0.178 56.095 56.287 -0.023 0.000 1.094 136 K CB 0.268 32.750 32.500 -0.030 0.000 0.841 136 K HN 0.192 nan 8.250 nan 0.000 0.523 137 L N 2.924 124.148 121.223 0.001 0.000 2.467 137 L HA 0.088 4.427 4.340 -0.000 0.000 0.270 137 L C -1.872 174.990 176.870 -0.013 0.000 1.205 137 L CA -1.794 53.056 54.840 0.017 0.000 0.828 137 L CB -0.156 41.953 42.059 0.083 0.000 1.101 137 L HN -0.033 nan 8.230 nan 0.000 0.479 138 P HA -0.005 nan 4.420 nan 0.000 0.269 138 P C -0.390 176.791 177.300 -0.198 0.000 1.215 138 P CA 0.187 63.132 63.100 -0.258 0.000 0.780 138 P CB 0.485 31.933 31.700 -0.420 0.000 0.898 139 H N -3.039 116.059 119.070 0.046 0.000 3.641 139 H HA -0.121 4.435 4.556 -0.000 0.000 0.193 139 H C 0.003 175.352 175.328 0.035 0.000 1.013 139 H CA 0.481 56.558 56.048 0.048 0.000 1.212 139 H CB -2.328 27.472 29.762 0.064 0.000 1.089 139 H HN 0.187 nan 8.280 nan 0.000 0.339 140 V N 2.845 122.816 119.914 0.096 0.000 2.529 140 V HA -0.014 4.105 4.120 -0.000 0.000 0.292 140 V C 1.600 177.725 176.094 0.051 0.000 1.028 140 V CA 1.081 63.412 62.300 0.050 0.000 1.074 140 V CB 1.653 33.494 31.823 0.030 0.000 0.958 140 V HN 0.259 nan 8.190 nan 0.000 0.481 141 D N 2.978 123.386 120.400 0.013 0.000 2.320 141 D HA 0.087 4.727 4.640 -0.000 0.000 0.228 141 D C 0.051 176.495 176.300 0.239 0.000 0.978 141 D CA 1.185 55.246 54.000 0.101 0.000 0.905 141 D CB 0.448 41.292 40.800 0.074 0.000 1.051 141 D HN 0.657 nan 8.370 nan 0.000 0.471 142 Y N -1.948 118.399 120.300 0.078 0.000 2.689 142 Y HA 0.570 5.120 4.550 -0.000 0.000 0.333 142 Y C -1.347 174.628 175.900 0.124 0.000 1.208 142 Y CA -1.429 56.752 58.100 0.136 0.000 1.055 142 Y CB 0.806 39.404 38.460 0.230 0.000 1.304 142 Y HN -0.252 nan 8.280 nan 0.000 0.455 143 I N 1.683 122.466 120.570 0.354 0.000 2.498 143 I HA 0.421 4.590 4.170 -0.000 0.000 0.290 143 I C -1.012 175.415 176.117 0.516 0.000 1.032 143 I CA -0.717 60.769 61.300 0.309 0.000 1.073 143 I CB 2.206 40.354 38.000 0.246 0.000 1.251 143 I HN 0.747 nan 8.210 nan 0.000 0.426 144 E N 6.017 126.458 120.200 0.403 0.000 2.210 144 E HA 0.232 4.582 4.350 -0.000 0.000 0.266 144 E C -0.836 175.963 176.600 0.332 0.000 0.883 144 E CA -0.646 55.947 56.400 0.322 0.000 0.761 144 E CB 1.804 31.649 29.700 0.241 0.000 1.156 144 E HN 0.599 nan 8.360 nan 0.000 0.412 145 E N 3.572 123.961 120.200 0.314 0.000 2.392 145 E HA -0.039 4.311 4.350 -0.000 0.000 0.264 145 E C -0.481 176.114 176.600 -0.008 0.000 1.024 145 E CA -0.399 56.071 56.400 0.117 0.000 0.903 145 E CB 0.748 30.554 29.700 0.177 0.000 0.963 145 E HN 0.449 nan 8.360 nan 0.000 0.432 146 D N 1.446 121.778 120.400 -0.113 0.000 2.368 146 D HA 0.106 4.746 4.640 -0.000 0.000 0.240 146 D C -0.809 175.473 176.300 -0.030 0.000 1.169 146 D CA 0.350 54.318 54.000 -0.053 0.000 0.906 146 D CB 0.814 41.573 40.800 -0.069 0.000 1.187 146 D HN 0.438 nan 8.370 nan 0.000 0.435 147 S N -0.198 115.492 115.700 -0.017 0.000 2.656 147 S HA 0.562 5.032 4.470 -0.000 0.000 0.273 147 S C -0.905 173.654 174.600 -0.067 0.000 1.168 147 S CA -0.989 57.218 58.200 0.011 0.000 0.817 147 S CB 1.086 64.332 63.200 0.078 0.000 1.146 147 S HN 0.215 nan 8.310 nan 0.000 0.475 148 S N 0.520 116.162 115.700 -0.097 0.000 2.554 148 S HA 0.745 5.214 4.470 -0.000 0.000 0.278 148 S C 0.015 174.228 174.600 -0.645 0.000 1.242 148 S CA -0.368 57.581 58.200 -0.420 0.000 1.051 148 S CB 0.995 63.900 63.200 -0.493 0.000 0.986 148 S HN 1.309 nan 8.310 nan 0.000 0.502 149 V N 0.272 119.678 119.914 -0.846 0.000 3.074 149 V HA 0.870 4.990 4.120 -0.000 0.000 0.314 149 V C -1.385 174.056 176.094 -1.088 0.000 1.117 149 V CA -0.961 60.898 62.300 -0.736 0.000 1.014 149 V CB 1.322 32.948 31.823 -0.329 0.000 1.057 149 V HN 0.711 nan 8.190 nan 0.000 0.438 150 F N 0.370 120.150 119.950 -0.283 0.000 2.591 150 F HA 0.820 5.346 4.527 -0.001 0.000 0.309 150 F C 0.586 176.296 175.800 -0.150 0.000 1.098 150 F CA -0.482 57.378 58.000 -0.233 0.000 0.937 150 F CB 1.907 40.721 39.000 -0.310 0.000 1.250 150 F HN 0.924 nan 8.300 nan 0.000 0.447 151 A N 2.789 125.647 122.820 0.065 0.000 2.567 151 A HA 0.369 4.689 4.320 -0.000 0.000 0.240 151 A C -0.052 177.555 177.584 0.038 0.000 1.053 151 A CA -0.067 51.987 52.037 0.028 0.000 0.755 151 A CB 0.102 19.115 19.000 0.022 0.000 0.978 151 A HN 0.635 nan 8.150 nan 0.000 0.507 152 Q N 0.000 119.811 119.800 0.019 0.000 2.315 152 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 152 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 152 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481