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 2oe0_1_B DATA FIRST_RESID -1 DATA SEQUENCE SSYTSITKLT NLTEFRNLIK QNDKLVIDFY ATWCGPCKMM QPHLTKLIQA DATA SEQUENCE YPDVRFVKCD VDESPDIAKE CEVTAMPTFV LGKDGQLIGK IIGANPTALE DATA SEQUENCE KGIKDL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.566 174.600 -0.056 0.000 1.055 -1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 -1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 0 S N 0.378 116.048 115.700 -0.051 0.000 2.671 0 S HA 0.574 5.044 4.470 -0.000 0.000 0.277 0 S C 0.339 174.925 174.600 -0.022 0.000 1.165 0 S CA -0.586 57.592 58.200 -0.037 0.000 0.822 0 S CB 0.535 63.728 63.200 -0.012 0.000 1.150 0 S HN 0.985 nan 8.310 nan 0.000 0.479 1 Y N 1.819 122.068 120.300 -0.085 0.000 2.139 1 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 1 Y C 2.623 178.482 175.900 -0.069 0.000 1.179 1 Y CA 3.046 61.102 58.100 -0.074 0.000 1.161 1 Y CB -0.846 37.563 38.460 -0.085 0.000 0.970 1 Y HN 0.923 nan 8.280 nan 0.000 0.511 2 T N -3.045 111.485 114.554 -0.041 0.000 2.951 2 T HA -0.102 4.247 4.350 -0.000 0.000 0.268 2 T C 1.786 176.402 174.700 -0.139 0.000 1.073 2 T CA 1.124 63.166 62.100 -0.096 0.000 1.134 2 T CB -0.744 68.138 68.868 0.025 0.000 0.884 2 T HN 0.447 nan 8.240 nan 0.000 0.479 3 S N 1.466 117.102 115.700 -0.106 0.000 2.511 3 S HA 0.307 4.777 4.470 -0.000 0.000 0.214 3 S C 0.933 175.485 174.600 -0.080 0.000 0.997 3 S CA -0.739 57.415 58.200 -0.076 0.000 0.908 3 S CB -0.877 62.297 63.200 -0.043 0.000 0.803 3 S HN 0.797 nan 8.310 nan 0.000 0.504 4 I N 1.079 121.581 120.570 -0.114 0.000 2.938 4 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 4 I C -0.086 175.986 176.117 -0.074 0.000 1.182 4 I CA -0.593 60.666 61.300 -0.070 0.000 1.388 4 I CB -0.119 37.860 38.000 -0.035 0.000 1.390 4 I HN -0.165 nan 8.210 nan 0.000 0.600 5 T N 3.947 118.485 114.554 -0.027 0.000 2.905 5 T HA 0.003 4.353 4.350 -0.000 0.000 0.299 5 T C 0.093 174.775 174.700 -0.030 0.000 1.024 5 T CA 0.062 62.150 62.100 -0.019 0.000 1.151 5 T CB 0.060 68.931 68.868 0.004 0.000 0.987 5 T HN 0.608 nan 8.240 nan 0.000 0.535 6 K N 4.367 124.753 120.400 -0.024 0.000 2.316 6 K HA 0.340 4.660 4.320 -0.000 0.000 0.267 6 K C -0.251 176.347 176.600 -0.003 0.000 1.025 6 K CA -0.643 55.639 56.287 -0.008 0.000 0.896 6 K CB 0.338 32.844 32.500 0.009 0.000 1.124 6 K HN 0.531 nan 8.250 nan 0.000 0.451 7 L N 4.174 125.388 121.223 -0.014 0.000 2.499 7 L HA 0.025 4.365 4.340 -0.000 0.000 0.273 7 L C 1.211 178.076 176.870 -0.009 0.000 1.195 7 L CA 0.256 55.095 54.840 -0.002 0.000 0.882 7 L CB 0.631 42.686 42.059 -0.007 0.000 1.133 7 L HN 0.888 nan 8.230 nan 0.000 0.483 8 T N -2.038 112.523 114.554 0.011 0.000 3.016 8 T HA 0.125 4.475 4.350 -0.000 0.000 0.271 8 T C 0.335 175.043 174.700 0.013 0.000 0.968 8 T CA -0.392 61.711 62.100 0.006 0.000 0.891 8 T CB 0.189 69.062 68.868 0.010 0.000 1.149 8 T HN 0.573 nan 8.240 nan 0.000 0.524 9 N N 0.185 118.906 118.700 0.035 0.000 2.308 9 N HA 0.268 5.008 4.740 -0.000 0.000 0.283 9 N C -0.089 175.477 175.510 0.093 0.000 1.105 9 N CA -0.445 52.634 53.050 0.047 0.000 0.840 9 N CB 2.441 40.955 38.487 0.045 0.000 1.633 9 N HN -0.016 nan 8.380 nan 0.000 0.476 10 L N 2.952 124.227 121.223 0.087 0.000 2.093 10 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 10 L C 2.044 179.046 176.870 0.221 0.000 1.085 10 L CA 2.041 56.978 54.840 0.161 0.000 0.755 10 L CB -0.612 41.507 42.059 0.101 0.000 0.904 10 L HN 0.713 nan 8.230 nan 0.000 0.435 11 T N -1.083 113.547 114.554 0.127 0.000 2.821 11 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 11 T C 1.700 176.454 174.700 0.089 0.000 1.046 11 T CA 1.275 63.431 62.100 0.094 0.000 1.139 11 T CB -0.128 68.773 68.868 0.056 0.000 0.871 11 T HN 0.464 nan 8.240 nan 0.000 0.454 12 E N 0.537 120.796 120.200 0.099 0.000 2.038 12 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 12 E C 2.017 178.689 176.600 0.120 0.000 1.000 12 E CA 1.267 57.719 56.400 0.087 0.000 0.803 12 E CB -0.297 29.451 29.700 0.079 0.000 0.750 12 E HN 0.517 nan 8.360 nan 0.000 0.448 13 F N 1.644 121.602 119.950 0.013 0.000 2.065 13 F HA -0.199 4.329 4.527 0.001 0.000 0.298 13 F C 2.363 178.175 175.800 0.020 0.000 1.112 13 F CA 2.051 60.062 58.000 0.019 0.000 1.212 13 F CB -0.288 38.738 39.000 0.043 0.000 0.975 13 F HN -0.097 nan 8.300 nan 0.000 0.476 14 R N 0.431 120.866 120.500 -0.108 0.000 2.091 14 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 14 R C 2.010 178.217 176.300 -0.154 0.000 1.136 14 R CA 2.034 57.999 56.100 -0.224 0.000 0.959 14 R CB -0.864 29.406 30.300 -0.050 0.000 0.856 14 R HN 0.495 nan 8.270 nan 0.000 0.437 15 N N 0.500 119.160 118.700 -0.066 0.000 2.120 15 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 15 N C 1.793 177.264 175.510 -0.064 0.000 1.024 15 N CA 0.870 53.890 53.050 -0.049 0.000 0.852 15 N CB -0.133 38.345 38.487 -0.014 0.000 1.003 15 N HN 0.091 nan 8.380 nan 0.000 0.424 16 L N 0.941 122.126 121.223 -0.063 0.000 2.043 16 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 16 L C 2.143 178.950 176.870 -0.104 0.000 1.075 16 L CA 1.150 55.952 54.840 -0.063 0.000 0.752 16 L CB -0.499 41.540 42.059 -0.034 0.000 0.891 16 L HN 0.229 nan 8.230 nan 0.000 0.432 17 I N -0.289 120.168 120.570 -0.187 0.000 2.163 17 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 17 I C 2.504 178.546 176.117 -0.126 0.000 1.085 17 I CA 1.509 62.690 61.300 -0.199 0.000 1.347 17 I CB -0.269 37.531 38.000 -0.333 0.000 1.044 17 I HN 0.175 nan 8.210 nan 0.000 0.408 18 K N 0.265 120.597 120.400 -0.112 0.000 2.148 18 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 18 K C 2.031 178.600 176.600 -0.053 0.000 1.050 18 K CA 1.191 57.433 56.287 -0.074 0.000 0.942 18 K CB -0.083 32.379 32.500 -0.062 0.000 0.724 18 K HN 0.408 nan 8.250 nan 0.000 0.446 19 Q N -0.063 119.708 119.800 -0.049 0.000 2.424 19 Q HA 0.074 4.414 4.340 -0.000 0.000 0.204 19 Q C -0.138 175.844 176.000 -0.030 0.000 0.933 19 Q CA 0.197 55.980 55.803 -0.033 0.000 0.929 19 Q CB 0.426 29.149 28.738 -0.026 0.000 1.037 19 Q HN 0.192 nan 8.270 nan 0.000 0.511 20 N N 1.266 119.942 118.700 -0.041 0.000 2.392 20 N HA 0.018 4.758 4.740 -0.000 0.000 0.283 20 N C -0.575 174.911 175.510 -0.039 0.000 1.003 20 N CA 0.006 53.034 53.050 -0.036 0.000 0.892 20 N CB 1.651 40.113 38.487 -0.042 0.000 1.193 20 N HN 0.148 nan 8.380 nan 0.000 0.487 21 D N 0.862 121.245 120.400 -0.028 0.000 2.323 21 D HA -0.005 4.635 4.640 -0.000 0.000 0.209 21 D C -0.359 175.919 176.300 -0.036 0.000 0.973 21 D CA 1.192 55.175 54.000 -0.028 0.000 0.874 21 D CB 0.400 41.190 40.800 -0.016 0.000 0.930 21 D HN 0.277 nan 8.370 nan 0.000 0.521 22 K N -0.199 120.174 120.400 -0.044 0.000 2.565 22 K HA 0.511 4.831 4.320 -0.000 0.000 0.249 22 K C -1.812 174.723 176.600 -0.108 0.000 0.958 22 K CA -0.899 55.345 56.287 -0.071 0.000 0.806 22 K CB 2.593 35.058 32.500 -0.058 0.000 1.194 22 K HN -0.046 nan 8.250 nan 0.000 0.434 23 L N 2.619 123.759 121.223 -0.138 0.000 2.431 23 L HA 0.544 4.884 4.340 -0.000 0.000 0.266 23 L C -1.671 175.073 176.870 -0.210 0.000 0.978 23 L CA -0.720 54.026 54.840 -0.156 0.000 0.822 23 L CB 2.251 44.255 42.059 -0.092 0.000 1.310 23 L HN 0.403 nan 8.230 nan 0.000 0.409 24 V N 6.021 125.751 119.914 -0.306 0.000 2.487 24 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 24 V C -0.314 175.752 176.094 -0.047 0.000 1.028 24 V CA -0.406 61.751 62.300 -0.238 0.000 0.860 24 V CB 1.797 33.280 31.823 -0.567 0.000 0.991 24 V HN 0.590 nan 8.190 nan 0.000 0.427 25 I N 3.468 124.069 120.570 0.052 0.000 2.382 25 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 25 I C -0.629 175.499 176.117 0.019 0.000 1.002 25 I CA -0.438 60.850 61.300 -0.021 0.000 1.135 25 I CB 1.765 39.687 38.000 -0.129 0.000 1.288 25 I HN 0.511 nan 8.210 nan 0.000 0.448 26 D N 7.215 127.650 120.400 0.058 0.000 2.393 26 D HA 0.207 4.847 4.640 -0.000 0.000 0.232 26 D C -0.831 175.435 176.300 -0.057 0.000 1.192 26 D CA -0.155 53.894 54.000 0.081 0.000 0.882 26 D CB 0.269 41.287 40.800 0.364 0.000 1.038 26 D HN 0.144 nan 8.370 nan 0.000 0.499 27 F N 4.687 124.589 119.950 -0.080 0.000 2.413 27 F HA 0.236 4.762 4.527 -0.000 0.000 0.359 27 F C 0.151 175.877 175.800 -0.123 0.000 1.122 27 F CA -0.546 57.384 58.000 -0.116 0.000 1.160 27 F CB 0.255 39.160 39.000 -0.158 0.000 1.146 27 F HN 0.271 nan 8.300 nan 0.000 0.514 28 Y N 1.524 121.822 120.300 -0.004 0.000 2.634 28 Y HA 0.924 5.473 4.550 -0.000 0.000 0.340 28 Y C -1.175 174.640 175.900 -0.142 0.000 1.058 28 Y CA -1.991 56.049 58.100 -0.100 0.000 1.081 28 Y CB 1.118 39.547 38.460 -0.052 0.000 1.295 28 Y HN 0.489 nan 8.280 nan 0.000 0.487 29 A N 0.342 123.048 122.820 -0.189 0.000 2.401 29 A HA 0.506 4.826 4.320 -0.000 0.000 0.310 29 A C 0.643 178.049 177.584 -0.297 0.000 1.075 29 A CA -0.255 51.525 52.037 -0.429 0.000 0.746 29 A CB 0.989 19.396 19.000 -0.988 0.000 1.277 29 A HN 1.109 nan 8.150 nan 0.000 0.425 30 T N -1.410 113.073 114.554 -0.118 0.000 2.995 30 T HA -0.111 4.238 4.350 -0.000 0.000 0.269 30 T C 1.229 175.924 174.700 -0.009 0.000 1.091 30 T CA 1.571 63.697 62.100 0.044 0.000 1.128 30 T CB -0.336 68.627 68.868 0.160 0.000 0.891 30 T HN 0.906 nan 8.240 nan 0.000 0.492 31 W N 0.473 121.823 121.300 0.082 0.000 3.139 31 W HA 0.428 5.088 4.660 -0.000 0.000 0.260 31 W C 0.454 177.002 176.519 0.048 0.000 1.312 31 W CA -1.190 56.187 57.345 0.052 0.000 1.606 31 W CB -1.103 28.378 29.460 0.036 0.000 1.118 31 W HN 0.224 nan 8.180 nan 0.000 0.675 32 C N 3.782 122.778 119.300 -0.507 0.000 2.281 32 C HA 0.580 5.040 4.460 -0.000 0.000 0.336 32 C C 2.140 177.034 174.990 -0.159 0.000 1.217 32 C CA 0.500 59.243 59.018 -0.460 0.000 1.730 32 C CB -0.029 27.177 27.740 -0.890 0.000 2.338 32 C HN 0.474 nan 8.230 nan 0.000 0.521 33 G N 6.402 115.190 108.800 -0.020 0.000 2.421 33 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 33 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 33 G C -0.637 174.249 174.900 -0.023 0.000 1.171 33 G CA 0.909 46.006 45.100 -0.005 0.000 0.775 33 G HN 0.642 nan 8.290 nan 0.000 0.543 34 P HA -0.032 nan 4.420 nan 0.000 0.219 34 P C 1.749 179.044 177.300 -0.008 0.000 1.146 34 P CA 0.763 63.864 63.100 0.001 0.000 0.808 34 P CB -0.095 31.613 31.700 0.014 0.000 0.779 35 C N -0.470 118.794 119.300 -0.059 0.000 2.453 35 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 35 C C 2.466 177.373 174.990 -0.139 0.000 1.262 35 C CA 0.898 59.873 59.018 -0.073 0.000 1.718 35 C CB -1.274 26.412 27.740 -0.090 0.000 2.031 35 C HN 0.290 nan 8.230 nan 0.000 0.480 36 K N 1.077 121.392 120.400 -0.142 0.000 2.026 36 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 36 K C 1.961 178.482 176.600 -0.131 0.000 1.048 36 K CA 1.921 58.103 56.287 -0.174 0.000 0.929 36 K CB -0.400 32.036 32.500 -0.108 0.000 0.713 36 K HN 0.540 nan 8.250 nan 0.000 0.439 37 M N 0.169 119.739 119.600 -0.051 0.000 2.144 37 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 37 M C 1.673 178.015 176.300 0.071 0.000 1.067 37 M CA 1.819 57.124 55.300 0.009 0.000 1.095 37 M CB -0.235 32.389 32.600 0.041 0.000 1.365 37 M HN -0.019 nan 8.290 nan 0.000 0.406 38 M N 0.038 119.673 119.600 0.059 0.000 2.492 38 M HA 0.002 4.482 4.480 -0.000 0.000 0.262 38 M C 1.965 178.285 176.300 0.034 0.000 1.090 38 M CA 1.107 56.492 55.300 0.143 0.000 1.110 38 M CB -1.063 31.674 32.600 0.229 0.000 1.407 38 M HN 0.544 nan 8.290 nan 0.000 0.470 39 Q N 0.387 120.070 119.800 -0.194 0.000 2.045 39 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 39 Q C -0.616 175.291 176.000 -0.154 0.000 0.991 39 Q CA 1.657 57.226 55.803 -0.389 0.000 0.851 39 Q CB -1.414 26.898 28.738 -0.710 0.000 0.911 39 Q HN 0.372 nan 8.270 nan 0.000 0.418 40 P HA -0.146 nan 4.420 nan 0.000 0.217 40 P C 0.426 177.619 177.300 -0.178 0.000 1.150 40 P CA 1.390 64.388 63.100 -0.170 0.000 0.832 40 P CB -0.026 31.529 31.700 -0.241 0.000 0.787 41 H N -1.576 117.457 119.070 -0.061 0.000 2.389 41 H HA -0.058 4.497 4.556 -0.000 0.000 0.299 41 H C 1.856 177.144 175.328 -0.065 0.000 1.081 41 H CA 0.864 56.878 56.048 -0.057 0.000 1.345 41 H CB -0.724 29.002 29.762 -0.059 0.000 1.393 41 H HN -0.009 nan 8.280 nan 0.000 0.520 42 L N 0.034 121.299 121.223 0.069 0.000 2.056 42 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 42 L C 2.182 178.989 176.870 -0.105 0.000 1.078 42 L CA 1.671 56.525 54.840 0.023 0.000 0.749 42 L CB -0.598 41.565 42.059 0.174 0.000 0.901 42 L HN 0.200 nan 8.230 nan 0.000 0.433 43 T N -0.778 113.745 114.554 -0.052 0.000 2.720 43 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 43 T C 1.895 176.519 174.700 -0.126 0.000 1.037 43 T CA 1.772 63.819 62.100 -0.087 0.000 1.144 43 T CB -0.195 68.647 68.868 -0.043 0.000 0.864 43 T HN 0.144 nan 8.240 nan 0.000 0.444 44 K N 1.162 121.506 120.400 -0.093 0.000 2.026 44 K HA 0.040 4.359 4.320 -0.000 0.000 0.208 44 K C 2.038 178.599 176.600 -0.066 0.000 1.048 44 K CA 1.332 57.576 56.287 -0.071 0.000 0.929 44 K CB -0.713 31.764 32.500 -0.040 0.000 0.713 44 K HN 0.314 nan 8.250 nan 0.000 0.439 45 L N 0.178 121.364 121.223 -0.061 0.000 2.141 45 L HA -0.093 4.246 4.340 -0.000 0.000 0.209 45 L C 2.309 179.032 176.870 -0.244 0.000 1.094 45 L CA 0.966 55.824 54.840 0.030 0.000 0.763 45 L CB -0.344 41.779 42.059 0.108 0.000 0.908 45 L HN 0.167 nan 8.230 nan 0.000 0.437 46 I N -0.613 119.539 120.570 -0.697 0.000 2.226 46 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 46 I C 2.580 178.552 176.117 -0.242 0.000 1.100 46 I CA 1.385 62.200 61.300 -0.810 0.000 1.374 46 I CB -0.258 37.368 38.000 -0.622 0.000 1.057 46 I HN 0.327 nan 8.210 nan 0.000 0.413 47 Q N 0.396 120.095 119.800 -0.169 0.000 2.123 47 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 47 Q C 2.406 178.346 176.000 -0.100 0.000 0.966 47 Q CA 1.511 57.254 55.803 -0.100 0.000 0.845 47 Q CB -0.209 28.475 28.738 -0.089 0.000 0.907 47 Q HN 0.570 nan 8.270 nan 0.000 0.439 48 A N -0.075 122.669 122.820 -0.127 0.000 2.016 48 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 48 A C 0.264 177.530 177.584 -0.529 0.000 1.162 48 A CA 0.713 52.573 52.037 -0.296 0.000 0.662 48 A CB -0.002 18.810 19.000 -0.313 0.000 0.812 48 A HN 0.331 nan 8.150 nan 0.000 0.450 49 Y N -0.262 120.087 120.300 0.081 0.000 2.836 49 Y HA 0.279 4.829 4.550 -0.001 0.000 0.359 49 Y C -1.688 174.323 175.900 0.184 0.000 1.060 49 Y CA -2.142 56.057 58.100 0.165 0.000 1.161 49 Y CB 0.850 39.479 38.460 0.281 0.000 1.225 49 Y HN 0.236 nan 8.280 nan 0.000 0.621 50 P HA -0.102 nan 4.420 nan 0.000 0.226 50 P C 0.245 177.626 177.300 0.135 0.000 1.153 50 P CA 1.257 64.430 63.100 0.123 0.000 0.777 50 P CB 0.539 32.268 31.700 0.047 0.000 0.794 51 D N -0.461 120.026 120.400 0.145 0.000 2.340 51 D HA 0.066 4.706 4.640 -0.000 0.000 0.220 51 D C 0.382 176.746 176.300 0.107 0.000 1.039 51 D CA 0.284 54.350 54.000 0.109 0.000 0.866 51 D CB 0.318 41.172 40.800 0.090 0.000 0.913 51 D HN 0.085 nan 8.370 nan 0.000 0.523 52 V N 1.003 121.016 119.914 0.164 0.000 2.459 52 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 52 V C 0.201 176.353 176.094 0.096 0.000 1.029 52 V CA -1.099 61.233 62.300 0.053 0.000 0.874 52 V CB 2.209 33.999 31.823 -0.055 0.000 0.985 52 V HN -0.164 nan 8.190 nan 0.000 0.438 53 R N 3.721 124.213 120.500 -0.013 0.000 2.234 53 R HA 0.460 4.800 4.340 -0.000 0.000 0.324 53 R C -1.449 174.839 176.300 -0.020 0.000 1.054 53 R CA -0.034 56.098 56.100 0.053 0.000 0.912 53 R CB 0.142 30.453 30.300 0.018 0.000 1.030 53 R HN 0.440 nan 8.270 nan 0.000 0.455 54 F N 5.196 125.165 119.950 0.031 0.000 2.427 54 F HA 0.434 4.961 4.527 -0.000 0.000 0.346 54 F C 0.192 176.000 175.800 0.013 0.000 1.120 54 F CA -0.544 57.478 58.000 0.037 0.000 1.033 54 F CB 1.670 40.703 39.000 0.054 0.000 1.126 54 F HN 0.363 nan 8.300 nan 0.000 0.462 55 V N 0.696 120.701 119.914 0.150 0.000 3.141 55 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 55 V C -1.116 175.002 176.094 0.040 0.000 1.157 55 V CA -1.158 61.181 62.300 0.064 0.000 1.041 55 V CB 2.197 34.033 31.823 0.021 0.000 1.071 55 V HN 0.779 nan 8.190 nan 0.000 0.441 56 K N 0.292 120.687 120.400 -0.009 0.000 2.444 56 K HA 0.871 5.191 4.320 -0.000 0.000 0.252 56 K C -1.630 174.950 176.600 -0.032 0.000 0.993 56 K CA -0.623 55.683 56.287 0.031 0.000 0.847 56 K CB 2.000 34.545 32.500 0.075 0.000 1.340 56 K HN 0.957 nan 8.250 nan 0.000 0.446 57 C N 1.782 121.035 119.300 -0.077 0.000 2.716 57 C HA 0.307 4.766 4.460 -0.000 0.000 0.366 57 C C -1.405 173.277 174.990 -0.513 0.000 1.073 57 C CA -0.615 58.238 59.018 -0.274 0.000 1.260 57 C CB 0.869 28.290 27.740 -0.532 0.000 1.755 57 C HN 0.944 nan 8.230 nan 0.000 0.475 58 D N 3.380 123.422 120.400 -0.596 0.000 2.338 58 D HA 0.092 4.732 4.640 -0.000 0.000 0.255 58 D C 1.458 177.559 176.300 -0.331 0.000 1.237 58 D CA 0.274 53.790 54.000 -0.806 0.000 0.883 58 D CB 1.592 42.133 40.800 -0.433 0.000 1.087 58 D HN 0.684 nan 8.370 nan 0.000 0.485 59 V N 1.725 121.480 119.914 -0.265 0.000 2.720 59 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 59 V C 1.151 177.220 176.094 -0.043 0.000 1.082 59 V CA 1.365 63.619 62.300 -0.076 0.000 1.101 59 V CB -0.122 31.671 31.823 -0.049 0.000 0.693 59 V HN 0.359 nan 8.190 nan 0.000 0.479 60 D N 0.211 120.591 120.400 -0.033 0.000 2.271 60 D HA -0.007 4.633 4.640 -0.000 0.000 0.206 60 D C 2.145 178.449 176.300 0.005 0.000 0.967 60 D CA 1.125 55.144 54.000 0.032 0.000 0.867 60 D CB 0.184 41.055 40.800 0.119 0.000 0.960 60 D HN 0.642 nan 8.370 nan 0.000 0.509 61 E N 0.275 120.459 120.200 -0.026 0.000 2.230 61 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 61 E C 0.159 176.744 176.600 -0.025 0.000 0.987 61 E CA 0.440 56.829 56.400 -0.019 0.000 0.841 61 E CB 0.395 30.082 29.700 -0.021 0.000 0.783 61 E HN -0.081 nan 8.360 nan 0.000 0.481 62 S N 1.409 117.085 115.700 -0.040 0.000 2.139 62 S HA 0.145 4.615 4.470 -0.000 0.000 0.183 62 S C -2.083 172.493 174.600 -0.041 0.000 1.473 62 S CA -0.866 57.312 58.200 -0.037 0.000 1.263 62 S CB 0.999 64.174 63.200 -0.043 0.000 1.170 62 S HN 0.108 nan 8.310 nan 0.000 0.430 63 P HA -0.124 nan 4.420 nan 0.000 0.222 63 P C 0.993 178.253 177.300 -0.067 0.000 1.147 63 P CA 1.153 64.226 63.100 -0.046 0.000 0.790 63 P CB 0.045 31.727 31.700 -0.030 0.000 0.780 64 D N 0.583 120.947 120.400 -0.060 0.000 2.117 64 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 64 D C 2.003 178.232 176.300 -0.119 0.000 0.982 64 D CA 0.988 54.947 54.000 -0.068 0.000 0.828 64 D CB -1.209 39.566 40.800 -0.042 0.000 0.967 64 D HN 0.244 nan 8.370 nan 0.000 0.464 65 I N 1.161 121.642 120.570 -0.148 0.000 2.286 65 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 65 I C 2.792 178.730 176.117 -0.298 0.000 1.104 65 I CA 0.962 62.091 61.300 -0.285 0.000 1.397 65 I CB -0.432 37.398 38.000 -0.282 0.000 1.072 65 I HN -0.002 nan 8.210 nan 0.000 0.417 66 A N 1.248 123.941 122.820 -0.212 0.000 1.908 66 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 66 A C 2.305 179.668 177.584 -0.368 0.000 1.181 66 A CA 2.272 54.057 52.037 -0.419 0.000 0.627 66 A CB -0.497 18.372 19.000 -0.218 0.000 0.818 66 A HN 0.282 nan 8.150 nan 0.000 0.445 67 K N 0.281 120.550 120.400 -0.218 0.000 2.057 67 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 67 K C 1.866 178.377 176.600 -0.149 0.000 1.050 67 K CA 1.943 58.136 56.287 -0.157 0.000 0.935 67 K CB -0.364 32.078 32.500 -0.097 0.000 0.715 67 K HN 0.449 nan 8.250 nan 0.000 0.439 68 E N -0.437 119.671 120.200 -0.153 0.000 2.130 68 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 68 E C 0.884 177.436 176.600 -0.079 0.000 0.998 68 E CA 1.754 58.103 56.400 -0.085 0.000 0.806 68 E CB -0.307 29.353 29.700 -0.066 0.000 0.738 68 E HN 0.394 nan 8.360 nan 0.000 0.459 69 C N 1.264 120.438 119.300 -0.210 0.000 2.693 69 C HA 0.197 4.657 4.460 -0.000 0.000 0.286 69 C C -0.239 174.607 174.990 -0.240 0.000 1.277 69 C CA -0.270 58.622 59.018 -0.209 0.000 1.705 69 C CB -1.079 26.435 27.740 -0.376 0.000 1.879 69 C HN 0.390 nan 8.230 nan 0.000 0.607 70 E N 0.207 120.283 120.200 -0.205 0.000 2.269 70 E HA -0.171 4.179 4.350 -0.000 0.000 0.223 70 E C -0.413 176.072 176.600 -0.192 0.000 1.244 70 E CA 0.459 56.764 56.400 -0.158 0.000 0.713 70 E CB -1.373 28.271 29.700 -0.092 0.000 1.178 70 E HN 0.473 nan 8.360 nan 0.000 0.370 71 V N 1.292 121.032 119.914 -0.290 0.000 2.364 71 V HA 0.257 4.377 4.120 -0.000 0.000 0.272 71 V C 1.435 177.431 176.094 -0.162 0.000 1.036 71 V CA 0.705 62.836 62.300 -0.281 0.000 0.880 71 V CB 1.371 32.887 31.823 -0.511 0.000 0.991 71 V HN 0.432 nan 8.190 nan 0.000 0.460 72 T N 0.643 115.141 114.554 -0.093 0.000 3.087 72 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 72 T C 0.327 175.031 174.700 0.006 0.000 0.956 72 T CA 0.465 62.545 62.100 -0.034 0.000 0.894 72 T CB 0.647 69.501 68.868 -0.024 0.000 1.160 72 T HN 0.754 nan 8.240 nan 0.000 0.532 73 A N 1.396 124.206 122.820 -0.017 0.000 2.365 73 A HA 0.905 5.225 4.320 -0.000 0.000 0.318 73 A C -0.994 176.569 177.584 -0.035 0.000 1.091 73 A CA -0.818 51.221 52.037 0.003 0.000 0.763 73 A CB 1.266 20.271 19.000 0.009 0.000 1.248 73 A HN 0.281 nan 8.150 nan 0.000 0.442 74 M N 2.700 122.274 119.600 -0.043 0.000 2.518 74 M HA 0.513 4.993 4.480 -0.000 0.000 0.300 74 M C -2.553 173.693 176.300 -0.091 0.000 1.175 74 M CA -1.976 53.263 55.300 -0.101 0.000 0.890 74 M CB 2.259 34.760 32.600 -0.164 0.000 1.710 74 M HN 0.462 nan 8.290 nan 0.000 0.453 75 P HA 0.247 nan 4.420 nan 0.000 0.275 75 P C -1.029 176.066 177.300 -0.341 0.000 1.228 75 P CA -0.227 62.717 63.100 -0.260 0.000 0.786 75 P CB 0.528 32.027 31.700 -0.335 0.000 0.927 76 T N 2.930 117.265 114.554 -0.365 0.000 2.792 76 T HA 0.487 4.837 4.350 -0.000 0.000 0.280 76 T C -0.542 173.947 174.700 -0.353 0.000 0.990 76 T CA -0.090 61.860 62.100 -0.251 0.000 0.960 76 T CB 0.130 68.952 68.868 -0.076 0.000 0.939 76 T HN 0.106 nan 8.240 nan 0.000 0.439 77 F N 2.370 122.420 119.950 0.167 0.000 2.385 77 F HA 0.508 5.035 4.527 -0.001 0.000 0.360 77 F C 0.196 176.084 175.800 0.147 0.000 1.122 77 F CA -0.986 57.107 58.000 0.156 0.000 1.090 77 F CB 1.001 40.060 39.000 0.098 0.000 1.150 77 F HN 0.157 nan 8.300 nan 0.000 0.472 78 V N 5.440 125.541 119.914 0.313 0.000 2.394 78 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 78 V C -0.008 176.182 176.094 0.160 0.000 1.031 78 V CA -0.741 61.712 62.300 0.255 0.000 0.881 78 V CB 1.561 33.619 31.823 0.391 0.000 0.982 78 V HN 0.539 nan 8.190 nan 0.000 0.451 79 L N 4.506 125.787 121.223 0.096 0.000 2.317 79 L HA 0.847 5.187 4.340 -0.000 0.000 0.281 79 L C 0.536 177.410 176.870 0.006 0.000 1.024 79 L CA -0.361 54.490 54.840 0.018 0.000 0.810 79 L CB 1.747 43.800 42.059 -0.011 0.000 1.240 79 L HN 0.733 nan 8.230 nan 0.000 0.427 80 G N 1.715 110.496 108.800 -0.030 0.000 2.482 80 G HA2 0.650 4.610 3.960 -0.000 0.000 0.317 80 G HA3 0.650 4.610 3.960 -0.000 0.000 0.317 80 G C -1.536 173.332 174.900 -0.054 0.000 1.241 80 G CA -0.426 44.650 45.100 -0.040 0.000 0.967 80 G HN 0.498 nan 8.290 nan 0.000 0.482 81 K N 1.291 121.664 120.400 -0.044 0.000 2.513 81 K HA 0.459 4.779 4.320 -0.000 0.000 0.251 81 K C -0.528 176.051 176.600 -0.036 0.000 0.939 81 K CA -0.493 55.770 56.287 -0.041 0.000 0.793 81 K CB 1.270 33.749 32.500 -0.035 0.000 1.241 81 K HN 0.356 nan 8.250 nan 0.000 0.431 82 D N 3.715 124.095 120.400 -0.034 0.000 2.701 82 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 82 D C 0.554 176.833 176.300 -0.034 0.000 1.155 82 D CA 2.207 56.190 54.000 -0.029 0.000 0.649 82 D CB -1.138 39.649 40.800 -0.021 0.000 1.050 82 D HN 1.108 nan 8.370 nan 0.000 0.425 83 G N -0.273 108.500 108.800 -0.045 0.000 2.157 83 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.239 83 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.239 83 G C 0.048 174.910 174.900 -0.062 0.000 0.982 83 G CA 0.583 45.651 45.100 -0.054 0.000 0.650 83 G HN 0.795 nan 8.290 nan 0.000 0.527 84 Q N -0.594 119.173 119.800 -0.056 0.000 2.418 84 Q HA 0.748 5.088 4.340 -0.000 0.000 0.282 84 Q C -0.640 175.334 176.000 -0.044 0.000 1.044 84 Q CA -1.308 54.463 55.803 -0.053 0.000 0.813 84 Q CB 1.460 30.177 28.738 -0.034 0.000 1.428 84 Q HN 0.252 nan 8.270 nan 0.000 0.402 85 L N 3.092 124.294 121.223 -0.035 0.000 2.367 85 L HA 0.294 4.634 4.340 -0.000 0.000 0.275 85 L C 0.892 177.767 176.870 0.008 0.000 1.129 85 L CA -0.134 54.705 54.840 -0.001 0.000 0.839 85 L CB 0.439 42.521 42.059 0.039 0.000 1.133 85 L HN 0.806 nan 8.230 nan 0.000 0.453 86 I N -1.055 119.521 120.570 0.010 0.000 4.312 86 I HA 0.534 4.704 4.170 -0.000 0.000 0.324 86 I C 0.694 176.820 176.117 0.016 0.000 1.298 86 I CA -0.068 61.237 61.300 0.007 0.000 1.231 86 I CB 0.846 38.843 38.000 -0.005 0.000 1.152 86 I HN 0.537 nan 8.210 nan 0.000 0.421 87 G N 1.403 110.220 108.800 0.028 0.000 2.623 87 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 87 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 87 G C -2.113 172.824 174.900 0.061 0.000 1.437 87 G CA -0.693 44.428 45.100 0.035 0.000 0.798 87 G HN 0.176 nan 8.290 nan 0.000 0.488 88 K N 0.222 120.660 120.400 0.064 0.000 2.468 88 K HA 0.620 4.939 4.320 -0.000 0.000 0.252 88 K C -1.325 175.335 176.600 0.099 0.000 0.932 88 K CA -0.852 55.489 56.287 0.091 0.000 0.794 88 K CB 1.837 34.373 32.500 0.061 0.000 1.241 88 K HN 0.303 nan 8.250 nan 0.000 0.428 89 I N 6.035 126.703 120.570 0.163 0.000 2.362 89 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 89 I C -0.162 176.089 176.117 0.224 0.000 0.994 89 I CA -0.745 60.665 61.300 0.184 0.000 1.158 89 I CB 1.370 39.497 38.000 0.212 0.000 1.315 89 I HN 0.601 nan 8.210 nan 0.000 0.451 90 I N 5.400 126.052 120.570 0.138 0.000 2.321 90 I HA 0.654 4.824 4.170 -0.000 0.000 0.291 90 I C 0.687 176.873 176.117 0.115 0.000 0.998 90 I CA -0.103 61.255 61.300 0.096 0.000 1.227 90 I CB 1.442 39.468 38.000 0.044 0.000 1.368 90 I HN 0.795 nan 8.210 nan 0.000 0.466 91 G N 4.355 113.229 108.800 0.123 0.000 2.541 91 G HA2 0.062 4.022 3.960 -0.000 0.000 0.686 91 G HA3 0.062 4.022 3.960 -0.000 0.000 0.686 91 G C -0.433 174.597 174.900 0.217 0.000 1.286 91 G CA -0.419 44.752 45.100 0.119 0.000 0.894 91 G HN 0.929 nan 8.290 nan 0.000 0.575 92 A N 0.188 123.092 122.820 0.140 0.000 3.037 92 A HA 0.550 4.870 4.320 -0.000 0.000 0.272 92 A C 0.621 178.220 177.584 0.024 0.000 1.723 92 A CA 0.596 52.706 52.037 0.121 0.000 1.413 92 A CB -0.865 18.176 19.000 0.068 0.000 1.112 92 A HN 0.902 nan 8.150 nan 0.000 0.606 93 N N 1.885 120.597 118.700 0.019 0.000 2.898 93 N HA 0.321 5.061 4.740 -0.000 0.000 0.245 93 N C -2.112 173.314 175.510 -0.140 0.000 1.185 93 N CA -1.899 51.121 53.050 -0.049 0.000 0.879 93 N CB 1.260 39.747 38.487 0.001 0.000 1.157 93 N HN 0.115 nan 8.380 nan 0.000 0.503 94 P HA -0.105 nan 4.420 nan 0.000 0.216 94 P C 1.008 178.205 177.300 -0.172 0.000 1.150 94 P CA 1.245 64.156 63.100 -0.314 0.000 0.837 94 P CB 0.315 31.662 31.700 -0.587 0.000 0.786 95 T N -0.401 114.083 114.554 -0.117 0.000 2.701 95 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 95 T C 1.959 176.624 174.700 -0.058 0.000 1.040 95 T CA 1.650 63.713 62.100 -0.062 0.000 1.147 95 T CB -1.016 67.828 68.868 -0.039 0.000 0.865 95 T HN 0.040 nan 8.240 nan 0.000 0.426 96 A N 1.214 123.999 122.820 -0.058 0.000 1.933 96 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 96 A C 2.248 179.791 177.584 -0.067 0.000 1.175 96 A CA 1.228 53.239 52.037 -0.043 0.000 0.628 96 A CB -0.774 18.215 19.000 -0.019 0.000 0.814 96 A HN 0.391 nan 8.150 nan 0.000 0.444 97 L N 0.099 121.249 121.223 -0.121 0.000 2.027 97 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 97 L C 2.287 179.064 176.870 -0.155 0.000 1.074 97 L CA 2.756 57.483 54.840 -0.188 0.000 0.745 97 L CB -0.724 41.089 42.059 -0.411 0.000 0.898 97 L HN 0.594 nan 8.230 nan 0.000 0.433 98 E N -0.375 119.755 120.200 -0.118 0.000 2.077 98 E HA -0.312 4.038 4.350 -0.000 0.000 0.193 98 E C 2.301 178.842 176.600 -0.099 0.000 0.989 98 E CA 1.663 58.011 56.400 -0.086 0.000 0.800 98 E CB -0.226 29.481 29.700 0.011 0.000 0.746 98 E HN 0.510 nan 8.360 nan 0.000 0.452 99 K N -0.343 120.020 120.400 -0.062 0.000 2.032 99 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 99 K C 2.130 178.688 176.600 -0.070 0.000 1.048 99 K CA 1.612 57.871 56.287 -0.047 0.000 0.927 99 K CB -0.491 31.992 32.500 -0.027 0.000 0.712 99 K HN 0.245 nan 8.250 nan 0.000 0.441 100 G N 1.245 109.998 108.800 -0.079 0.000 2.418 100 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 100 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 100 G C 1.511 176.332 174.900 -0.131 0.000 1.158 100 G CA 1.016 46.068 45.100 -0.081 0.000 0.771 100 G HN 0.289 nan 8.290 nan 0.000 0.545 101 I N 0.125 120.569 120.570 -0.210 0.000 2.252 101 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 101 I C 2.750 178.632 176.117 -0.391 0.000 1.102 101 I CA 1.114 62.206 61.300 -0.347 0.000 1.385 101 I CB -0.133 37.573 38.000 -0.490 0.000 1.064 101 I HN 0.085 nan 8.210 nan 0.000 0.414 102 K N 0.549 120.745 120.400 -0.340 0.000 2.103 102 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 102 K C 1.282 177.853 176.600 -0.049 0.000 1.048 102 K CA 1.569 57.775 56.287 -0.134 0.000 0.930 102 K CB -0.035 32.462 32.500 -0.003 0.000 0.716 102 K HN 0.264 nan 8.250 nan 0.000 0.444 103 D N 0.645 121.007 120.400 -0.064 0.000 2.363 103 D HA 0.005 4.644 4.640 -0.000 0.000 0.220 103 D C 0.872 177.148 176.300 -0.040 0.000 0.994 103 D CA 0.282 54.261 54.000 -0.036 0.000 0.890 103 D CB 0.076 40.858 40.800 -0.031 0.000 0.906 103 D HN 0.158 nan 8.370 nan 0.000 0.530 104 L N 0.000 121.183 121.223 -0.067 0.000 2.949 104 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 104 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 104 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502