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 1i3q_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.271 176.600 -0.549 0.000 0.988 72 K CA 0.000 56.104 56.287 -0.306 0.000 0.838 72 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 73 A N 1.107 123.162 122.820 -1.274 0.000 2.443 73 A HA -0.182 4.138 4.320 0.000 0.000 0.685 73 A C -0.346 176.938 177.584 -0.500 0.000 0.261 73 A CA 0.523 51.957 52.037 -1.004 0.000 0.268 73 A CB -0.652 18.105 19.000 -0.405 0.000 3.947 73 A HN 0.398 nan 8.150 nan 0.000 0.548 74 I N 3.507 123.881 120.570 -0.326 0.000 2.571 74 I HA 0.327 4.497 4.170 0.000 0.000 0.286 74 I C -2.044 174.013 176.117 -0.099 0.000 1.134 74 I CA -1.732 59.470 61.300 -0.162 0.000 1.052 74 I CB 2.197 40.132 38.000 -0.107 0.000 1.237 74 I HN 0.708 nan 8.210 nan 0.000 0.435 75 P HA -0.097 nan 4.420 nan 0.000 0.266 75 P C 0.392 177.632 177.300 -0.099 0.000 1.180 75 P CA 0.041 63.094 63.100 -0.078 0.000 0.765 75 P CB 1.107 32.768 31.700 -0.065 0.000 0.806 76 K N 0.727 121.055 120.400 -0.121 0.000 2.362 76 K HA -0.132 4.188 4.320 0.000 0.000 0.202 76 K C 0.238 176.732 176.600 -0.176 0.000 1.045 76 K CA 1.157 57.331 56.287 -0.189 0.000 0.936 76 K CB 0.082 32.476 32.500 -0.176 0.000 0.747 76 K HN 0.459 nan 8.250 nan 0.000 0.467 77 D N -0.277 120.058 120.400 -0.110 0.000 2.228 77 D HA 0.139 4.779 4.640 0.000 0.000 0.247 77 D C 0.072 176.341 176.300 -0.051 0.000 0.995 77 D CA -0.199 53.755 54.000 -0.077 0.000 0.903 77 D CB 1.739 42.506 40.800 -0.056 0.000 1.205 77 D HN 0.094 nan 8.370 nan 0.000 0.459 78 Q N -0.620 119.167 119.800 -0.022 0.000 2.476 78 Q HA -0.171 4.169 4.340 0.000 0.000 0.154 78 Q C -0.169 175.851 176.000 0.033 0.000 0.560 78 Q CA 0.617 56.420 55.803 0.001 0.000 1.285 78 Q CB -0.776 27.953 28.738 -0.014 0.000 1.065 78 Q HN 0.393 nan 8.270 nan 0.000 1.065 79 R N 0.567 121.087 120.500 0.035 0.000 2.458 79 R HA 0.220 4.560 4.340 0.000 0.000 0.303 79 R C 1.083 177.514 176.300 0.218 0.000 1.013 79 R CA 0.880 57.066 56.100 0.143 0.000 1.026 79 R CB 0.375 30.726 30.300 0.085 0.000 0.948 79 R HN 0.369 nan 8.270 nan 0.000 0.417 80 A N 2.735 125.684 122.820 0.214 0.000 2.167 80 A HA 0.093 4.413 4.320 0.000 0.000 0.208 80 A C 0.699 178.380 177.584 0.161 0.000 1.198 80 A CA 0.054 52.189 52.037 0.163 0.000 0.863 80 A CB 0.294 19.353 19.000 0.098 0.000 0.904 80 A HN 0.664 nan 8.150 nan 0.000 0.484 81 T N 1.859 116.526 114.554 0.188 0.000 2.649 81 T HA 0.186 4.536 4.350 0.000 0.000 0.337 81 T C 0.553 175.187 174.700 -0.110 0.000 1.070 81 T CA 0.763 62.879 62.100 0.026 0.000 1.052 81 T CB 0.065 68.920 68.868 -0.022 0.000 0.994 81 T HN 0.413 nan 8.240 nan 0.000 0.544 82 T N 3.689 118.100 114.554 -0.238 0.000 2.916 82 T HA 0.138 4.488 4.350 0.000 0.000 0.303 82 T C -1.529 172.882 174.700 -0.482 0.000 1.025 82 T CA -1.023 60.948 62.100 -0.214 0.000 1.142 82 T CB 0.725 69.512 68.868 -0.134 0.000 0.947 82 T HN 0.384 nan 8.240 nan 0.000 0.544 83 P HA 0.059 nan 4.420 nan 0.000 0.225 83 P C -0.280 176.903 177.300 -0.194 0.000 1.156 83 P CA 0.682 63.711 63.100 -0.120 0.000 0.787 83 P CB 0.127 31.869 31.700 0.071 0.000 0.802 84 Y N -1.160 119.040 120.300 -0.167 0.000 2.374 84 Y HA 0.370 4.920 4.550 0.000 0.000 0.322 84 Y C 1.018 176.829 175.900 -0.148 0.000 1.275 84 Y CA -1.060 56.973 58.100 -0.112 0.000 1.307 84 Y CB 0.225 38.639 38.460 -0.077 0.000 1.282 84 Y HN -0.233 nan 8.280 nan 0.000 0.509 85 M N 2.532 122.173 119.600 0.068 0.000 2.144 85 M HA 0.272 4.752 4.480 0.000 0.000 0.356 85 M C -0.132 176.180 176.300 0.019 0.000 1.217 85 M CA -0.478 54.829 55.300 0.011 0.000 1.087 85 M CB 0.556 33.164 32.600 0.014 0.000 1.609 85 M HN 0.866 nan 8.290 nan 0.000 0.467 86 T N 1.792 116.345 114.554 -0.001 0.000 2.868 86 T HA 0.256 4.606 4.350 0.000 0.000 0.292 86 T C 1.028 175.697 174.700 -0.052 0.000 1.028 86 T CA -0.434 61.662 62.100 -0.005 0.000 1.059 86 T CB 0.871 69.777 68.868 0.063 0.000 0.991 86 T HN 0.882 nan 8.240 nan 0.000 0.531 87 K N 0.613 120.907 120.400 -0.177 0.000 2.097 87 K HA -0.177 4.143 4.320 0.000 0.000 0.206 87 K C 1.614 178.062 176.600 -0.253 0.000 1.049 87 K CA 1.488 57.620 56.287 -0.258 0.000 0.933 87 K CB -0.730 31.538 32.500 -0.386 0.000 0.717 87 K HN 0.757 nan 8.250 nan 0.000 0.442 88 Y N 2.094 122.392 120.300 -0.003 0.000 2.242 88 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 88 Y C 2.277 178.178 175.900 0.003 0.000 1.137 88 Y CA 1.358 59.458 58.100 -0.000 0.000 1.181 88 Y CB -0.173 38.286 38.460 -0.002 0.000 0.989 88 Y HN 0.191 nan 8.280 nan 0.000 0.527 89 E N 0.319 120.595 120.200 0.126 0.000 2.028 89 E HA -0.216 4.134 4.350 0.000 0.000 0.191 89 E C 2.153 178.780 176.600 0.045 0.000 0.988 89 E CA 1.269 57.715 56.400 0.077 0.000 0.799 89 E CB -0.212 29.518 29.700 0.051 0.000 0.755 89 E HN 0.400 nan 8.360 nan 0.000 0.447 90 R N 1.056 121.567 120.500 0.018 0.000 2.241 90 R HA -0.030 4.310 4.340 0.000 0.000 0.224 90 R C 1.777 178.082 176.300 0.008 0.000 1.101 90 R CA 1.360 57.465 56.100 0.008 0.000 0.995 90 R CB -0.124 30.172 30.300 -0.007 0.000 0.870 90 R HN 0.117 nan 8.270 nan 0.000 0.463 91 A N 0.658 123.484 122.820 0.011 0.000 1.984 91 A HA 0.067 4.387 4.320 0.000 0.000 0.214 91 A C 2.169 179.776 177.584 0.038 0.000 1.173 91 A CA 0.716 52.763 52.037 0.017 0.000 0.673 91 A CB -0.332 18.677 19.000 0.014 0.000 0.830 91 A HN 0.393 nan 8.150 nan 0.000 0.453 92 R N -0.193 120.339 120.500 0.053 0.000 2.161 92 R HA 0.107 4.447 4.340 0.000 0.000 0.213 92 R C 1.564 177.889 176.300 0.042 0.000 1.055 92 R CA 0.869 57.000 56.100 0.051 0.000 0.996 92 R CB -0.279 30.057 30.300 0.060 0.000 0.901 92 R HN 0.525 nan 8.270 nan 0.000 0.456 93 I N 0.764 121.357 120.570 0.039 0.000 2.110 93 I HA -0.286 3.884 4.170 0.000 0.000 0.236 93 I C 2.125 178.264 176.117 0.036 0.000 1.068 93 I CA 1.150 62.472 61.300 0.037 0.000 1.333 93 I CB -0.380 37.640 38.000 0.033 0.000 1.054 93 I HN 0.143 nan 8.210 nan 0.000 0.402 94 L N 0.839 122.081 121.223 0.031 0.000 2.089 94 L HA -0.229 4.111 4.340 0.000 0.000 0.213 94 L C 2.628 179.517 176.870 0.031 0.000 1.079 94 L CA 1.680 56.538 54.840 0.030 0.000 0.758 94 L CB -1.420 40.652 42.059 0.022 0.000 0.891 94 L HN 0.415 nan 8.230 nan 0.000 0.433 95 G N -0.677 108.141 108.800 0.030 0.000 2.604 95 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 95 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 95 G C 1.463 176.381 174.900 0.030 0.000 1.265 95 G CA 1.323 46.440 45.100 0.028 0.000 0.804 95 G HN 0.253 nan 8.290 nan 0.000 0.579 96 T N 0.675 115.249 114.554 0.033 0.000 2.565 96 T HA -0.240 4.110 4.350 0.000 0.000 0.265 96 T C 2.409 177.134 174.700 0.041 0.000 1.082 96 T CA 2.055 64.176 62.100 0.035 0.000 1.173 96 T CB -0.254 68.636 68.868 0.037 0.000 0.864 96 T HN 0.262 nan 8.240 nan 0.000 0.425 97 R N 1.608 122.138 120.500 0.051 0.000 2.115 97 R HA -0.104 4.237 4.340 0.000 0.000 0.239 97 R C 2.455 178.785 176.300 0.051 0.000 1.133 97 R CA 2.248 58.388 56.100 0.066 0.000 0.935 97 R CB -1.290 29.056 30.300 0.077 0.000 0.853 97 R HN 0.391 nan 8.270 nan 0.000 0.433 98 A N 0.689 123.533 122.820 0.039 0.000 1.903 98 A HA -0.217 4.103 4.320 0.000 0.000 0.219 98 A C 2.100 179.697 177.584 0.021 0.000 1.191 98 A CA 1.892 53.946 52.037 0.028 0.000 0.638 98 A CB -0.988 18.026 19.000 0.023 0.000 0.823 98 A HN 0.427 nan 8.150 nan 0.000 0.451 99 L N 0.008 121.244 121.223 0.022 0.000 1.956 99 L HA -0.269 4.071 4.340 0.000 0.000 0.216 99 L C 2.469 179.347 176.870 0.014 0.000 1.073 99 L CA 2.728 57.578 54.840 0.017 0.000 0.762 99 L CB -1.339 40.731 42.059 0.019 0.000 0.889 99 L HN 0.584 nan 8.230 nan 0.000 0.433 100 Q N -0.350 119.462 119.800 0.021 0.000 2.062 100 Q HA -0.269 4.071 4.340 0.000 0.000 0.209 100 Q C 2.300 178.299 176.000 -0.002 0.000 0.996 100 Q CA 2.471 58.283 55.803 0.015 0.000 0.859 100 Q CB -0.485 28.273 28.738 0.032 0.000 0.920 100 Q HN 0.626 nan 8.270 nan 0.000 0.415 101 I N 1.117 121.687 120.570 -0.000 0.000 2.194 101 I HA -0.298 3.872 4.170 0.000 0.000 0.246 101 I C 2.646 178.754 176.117 -0.015 0.000 1.093 101 I CA 1.481 62.771 61.300 -0.017 0.000 1.355 101 I CB -0.593 37.403 38.000 -0.006 0.000 1.046 101 I HN 0.294 nan 8.210 nan 0.000 0.413 102 S N 0.777 116.474 115.700 -0.005 0.000 2.447 102 S HA -0.076 4.394 4.470 0.000 0.000 0.233 102 S C 1.555 176.150 174.600 -0.007 0.000 1.006 102 S CA 0.728 58.925 58.200 -0.005 0.000 0.957 102 S CB -0.226 62.974 63.200 0.001 0.000 0.773 102 S HN 0.383 nan 8.310 nan 0.000 0.507 103 M N 2.227 121.822 119.600 -0.008 0.000 2.853 103 M HA 0.254 4.734 4.480 0.000 0.000 0.274 103 M C -0.529 175.760 176.300 -0.018 0.000 1.289 103 M CA -0.164 55.130 55.300 -0.009 0.000 1.031 103 M CB -0.849 31.748 32.600 -0.004 0.000 1.352 103 M HN 0.216 nan 8.290 nan 0.000 0.485 104 N N 1.765 120.451 118.700 -0.024 0.000 2.650 104 N HA -0.151 4.589 4.740 0.000 0.000 0.272 104 N C -0.406 175.077 175.510 -0.046 0.000 1.058 104 N CA 0.768 53.797 53.050 -0.034 0.000 0.765 104 N CB -0.791 37.680 38.487 -0.027 0.000 0.902 104 N HN 0.580 nan 8.380 nan 0.000 0.551 105 A N 0.741 123.524 122.820 -0.062 0.000 2.311 105 A HA 0.747 5.067 4.320 0.000 0.000 0.334 105 A C -2.067 175.422 177.584 -0.160 0.000 1.139 105 A CA -1.410 50.575 52.037 -0.087 0.000 0.830 105 A CB 0.730 19.690 19.000 -0.066 0.000 1.234 105 A HN 0.066 nan 8.150 nan 0.000 0.483 106 P HA 0.266 nan 4.420 nan 0.000 0.264 106 P C -0.852 176.083 177.300 -0.610 0.000 1.193 106 P CA 0.090 62.990 63.100 -0.333 0.000 0.763 106 P CB 0.565 32.083 31.700 -0.303 0.000 0.810 107 V N 4.701 124.332 119.914 -0.472 0.000 2.427 107 V HA 0.222 4.342 4.120 0.000 0.000 0.286 107 V C 0.404 176.237 176.094 -0.435 0.000 1.034 107 V CA -0.130 61.895 62.300 -0.459 0.000 0.893 107 V CB 0.783 32.498 31.823 -0.180 0.000 0.982 107 V HN 0.419 nan 8.190 nan 0.000 0.452 108 F N 3.644 123.596 119.950 0.003 0.000 2.668 108 F HA 0.474 5.001 4.527 0.000 0.000 0.297 108 F C 0.226 176.028 175.800 0.003 0.000 1.124 108 F CA -0.265 57.737 58.000 0.003 0.000 1.353 108 F CB 0.003 39.005 39.000 0.003 0.000 0.992 108 F HN 0.170 nan 8.300 nan 0.000 0.524 109 V N -0.529 119.463 119.914 0.131 0.000 3.102 109 V HA 0.247 4.367 4.120 0.000 0.000 0.312 109 V C -0.877 175.243 176.094 0.044 0.000 1.135 109 V CA -1.158 61.196 62.300 0.089 0.000 1.022 109 V CB 2.762 34.636 31.823 0.085 0.000 1.056 109 V HN -0.006 nan 8.190 nan 0.000 0.436 110 D N 2.409 122.830 120.400 0.036 0.000 2.396 110 D HA 0.320 4.961 4.640 0.000 0.000 0.225 110 D C -0.717 175.593 176.300 0.016 0.000 1.121 110 D CA -0.395 53.618 54.000 0.021 0.000 0.853 110 D CB 1.107 41.919 40.800 0.020 0.000 1.043 110 D HN 0.232 nan 8.370 nan 0.000 0.500 111 L N 3.387 124.616 121.223 0.010 0.000 2.525 111 L HA 0.039 4.379 4.340 0.000 0.000 0.278 111 L C 1.661 178.535 176.870 0.007 0.000 1.218 111 L CA 0.565 55.409 54.840 0.008 0.000 0.878 111 L CB 0.110 42.170 42.059 0.001 0.000 1.127 111 L HN 0.463 nan 8.230 nan 0.000 0.492 112 E N 2.030 122.235 120.200 0.008 0.000 2.335 112 E HA 0.209 4.559 4.350 0.000 0.000 0.191 112 E C 0.741 177.343 176.600 0.005 0.000 1.077 112 E CA 0.416 56.820 56.400 0.007 0.000 1.010 112 E CB -0.167 29.538 29.700 0.008 0.000 1.141 112 E HN 0.925 nan 8.360 nan 0.000 0.452 113 G N 1.613 110.415 108.800 0.003 0.000 2.167 113 G HA2 -0.199 3.761 3.960 0.000 0.000 0.194 113 G HA3 -0.199 3.761 3.960 0.000 0.000 0.194 113 G C -0.376 174.525 174.900 0.002 0.000 1.027 113 G CA -0.331 44.770 45.100 0.002 0.000 0.717 113 G HN 0.310 nan 8.290 nan 0.000 0.501 114 E N -0.094 120.107 120.200 0.003 0.000 2.197 114 E HA 0.493 4.843 4.350 0.000 0.000 0.281 114 E C 0.824 177.424 176.600 0.001 0.000 0.995 114 E CA -0.065 56.337 56.400 0.003 0.000 0.808 114 E CB 1.268 30.972 29.700 0.006 0.000 1.093 114 E HN 0.187 nan 8.360 nan 0.000 0.394 115 T N 0.201 114.755 114.554 0.000 0.000 3.034 115 T HA -0.051 4.299 4.350 0.000 0.000 0.248 115 T C 0.492 175.191 174.700 -0.001 0.000 1.040 115 T CA 0.045 62.144 62.100 -0.002 0.000 1.107 115 T CB 0.224 69.091 68.868 -0.002 0.000 0.932 115 T HN 0.418 nan 8.240 nan 0.000 0.474 116 D N 2.761 123.162 120.400 0.001 0.000 2.390 116 D HA 0.048 4.688 4.640 0.000 0.000 0.249 116 D C -1.452 174.851 176.300 0.005 0.000 1.144 116 D CA -1.893 52.109 54.000 0.003 0.000 0.880 116 D CB 1.933 42.736 40.800 0.004 0.000 1.182 116 D HN 0.013 nan 8.370 nan 0.000 0.451 117 P HA -0.190 nan 4.420 nan 0.000 0.214 117 P C 1.801 179.109 177.300 0.014 0.000 1.163 117 P CA 0.526 63.630 63.100 0.007 0.000 0.883 117 P CB 0.238 31.942 31.700 0.005 0.000 0.788 118 L N 0.124 121.355 121.223 0.013 0.000 2.013 118 L HA -0.145 4.195 4.340 0.000 0.000 0.212 118 L C 2.767 179.647 176.870 0.016 0.000 1.073 118 L CA 1.970 56.820 54.840 0.016 0.000 0.753 118 L CB -1.421 40.645 42.059 0.012 0.000 0.890 118 L HN -0.241 nan 8.230 nan 0.000 0.432 119 R N -0.139 120.369 120.500 0.013 0.000 2.096 119 R HA -0.178 4.162 4.340 0.000 0.000 0.240 119 R C 2.219 178.529 176.300 0.017 0.000 1.139 119 R CA 2.357 58.465 56.100 0.013 0.000 0.952 119 R CB -0.735 29.570 30.300 0.009 0.000 0.854 119 R HN 0.558 nan 8.270 nan 0.000 0.436 120 I N -0.265 120.316 120.570 0.018 0.000 2.179 120 I HA -0.262 3.908 4.170 0.000 0.000 0.242 120 I C 2.297 178.437 176.117 0.039 0.000 1.088 120 I CA 1.395 62.710 61.300 0.025 0.000 1.357 120 I CB -0.409 37.601 38.000 0.017 0.000 1.051 120 I HN 0.293 nan 8.210 nan 0.000 0.409 121 A N 0.718 123.562 122.820 0.040 0.000 1.933 121 A HA -0.216 4.104 4.320 0.000 0.000 0.218 121 A C 2.366 179.976 177.584 0.043 0.000 1.175 121 A CA 1.566 53.635 52.037 0.052 0.000 0.628 121 A CB -0.570 18.458 19.000 0.046 0.000 0.814 121 A HN 0.370 nan 8.150 nan 0.000 0.444 122 M N -1.057 118.561 119.600 0.031 0.000 2.213 122 M HA -0.153 4.327 4.480 0.000 0.000 0.263 122 M C 2.183 178.499 176.300 0.027 0.000 1.062 122 M CA 1.689 57.004 55.300 0.024 0.000 1.105 122 M CB -0.427 32.184 32.600 0.017 0.000 1.385 122 M HN 0.350 nan 8.290 nan 0.000 0.417 123 K N 0.546 120.965 120.400 0.031 0.000 2.062 123 K HA -0.100 4.220 4.320 0.000 0.000 0.205 123 K C 1.785 178.411 176.600 0.043 0.000 1.051 123 K CA 1.059 57.365 56.287 0.033 0.000 0.941 123 K CB 0.111 32.630 32.500 0.032 0.000 0.719 123 K HN 0.379 nan 8.250 nan 0.000 0.440 124 E N 0.584 120.821 120.200 0.062 0.000 2.150 124 E HA -0.195 4.155 4.350 0.000 0.000 0.193 124 E C 1.926 178.551 176.600 0.042 0.000 0.985 124 E CA 0.688 57.136 56.400 0.080 0.000 0.814 124 E CB 0.011 29.798 29.700 0.145 0.000 0.752 124 E HN 0.136 nan 8.360 nan 0.000 0.466 125 L N 0.955 122.199 121.223 0.035 0.000 2.072 125 L HA -0.025 4.315 4.340 0.000 0.000 0.205 125 L C 2.250 179.128 176.870 0.013 0.000 1.079 125 L CA 1.694 56.546 54.840 0.019 0.000 0.752 125 L CB -0.433 41.638 42.059 0.021 0.000 0.906 125 L HN -0.000 nan 8.230 nan 0.000 0.436 126 A N -0.820 122.010 122.820 0.018 0.000 1.940 126 A HA -0.185 4.135 4.320 0.000 0.000 0.219 126 A C 1.790 179.381 177.584 0.011 0.000 1.176 126 A CA 1.709 53.754 52.037 0.014 0.000 0.631 126 A CB -0.557 18.453 19.000 0.016 0.000 0.814 126 A HN 0.626 nan 8.150 nan 0.000 0.446 127 E N -0.254 119.954 120.200 0.014 0.000 2.405 127 E HA 0.158 4.508 4.350 0.000 0.000 0.214 127 E C -0.586 176.011 176.600 -0.004 0.000 1.101 127 E CA -0.398 56.007 56.400 0.010 0.000 1.254 127 E CB -0.065 29.648 29.700 0.022 0.000 1.240 127 E HN 0.435 nan 8.360 nan 0.000 0.439 128 K N 1.260 121.653 120.400 -0.011 0.000 3.077 128 K HA -0.241 4.079 4.320 0.000 0.000 0.254 128 K C -0.284 176.283 176.600 -0.055 0.000 0.879 128 K CA 0.850 57.121 56.287 -0.026 0.000 0.647 128 K CB -0.801 31.684 32.500 -0.025 0.000 1.373 128 K HN 0.153 nan 8.250 nan 0.000 0.478 129 K N 0.955 121.318 120.400 -0.063 0.000 2.655 129 K HA 0.329 4.649 4.320 0.000 0.000 0.213 129 K C -0.530 175.917 176.600 -0.254 0.000 1.126 129 K CA -0.124 56.075 56.287 -0.147 0.000 1.076 129 K CB 0.480 32.933 32.500 -0.079 0.000 1.644 129 K HN 0.149 nan 8.250 nan 0.000 0.523 130 I N 2.581 123.014 120.570 -0.227 0.000 2.540 130 I HA 0.154 4.324 4.170 0.000 0.000 0.280 130 I C -1.840 174.165 176.117 -0.186 0.000 1.083 130 I CA -1.791 59.381 61.300 -0.213 0.000 1.080 130 I CB 2.178 40.142 38.000 -0.060 0.000 1.205 130 I HN 0.139 nan 8.210 nan 0.000 0.459 131 P HA 0.005 nan 4.420 nan 0.000 0.274 131 P C -0.070 177.188 177.300 -0.069 0.000 1.370 131 P CA 0.584 63.590 63.100 -0.158 0.000 0.760 131 P CB 0.058 31.649 31.700 -0.183 0.000 1.308 132 L N -0.465 120.731 121.223 -0.045 0.000 2.360 132 L HA 0.451 4.791 4.340 0.000 0.000 0.271 132 L C 0.342 177.214 176.870 0.002 0.000 1.057 132 L CA -0.986 53.848 54.840 -0.009 0.000 0.803 132 L CB 1.953 44.018 42.059 0.009 0.000 1.207 132 L HN -0.280 nan 8.230 nan 0.000 0.445 133 V N 3.301 123.221 119.914 0.011 0.000 2.588 133 V HA 0.410 4.530 4.120 0.000 0.000 0.304 133 V C -0.102 176.014 176.094 0.037 0.000 1.042 133 V CA -0.426 61.890 62.300 0.026 0.000 0.877 133 V CB 2.234 34.061 31.823 0.007 0.000 0.996 133 V HN 0.459 nan 8.190 nan 0.000 0.425 134 I N 5.551 126.167 120.570 0.077 0.000 2.325 134 I HA 0.455 4.625 4.170 0.000 0.000 0.291 134 I C 0.453 176.619 176.117 0.081 0.000 1.019 134 I CA -0.253 61.093 61.300 0.078 0.000 1.302 134 I CB 0.931 38.985 38.000 0.090 0.000 1.401 134 I HN 0.527 nan 8.210 nan 0.000 0.485 135 R N 7.376 127.880 120.500 0.007 0.000 2.233 135 R HA 0.357 4.697 4.340 0.000 0.000 0.334 135 R C -0.624 175.635 176.300 -0.069 0.000 1.037 135 R CA -0.614 55.417 56.100 -0.117 0.000 0.920 135 R CB 0.451 30.537 30.300 -0.356 0.000 1.137 135 R HN 0.559 nan 8.270 nan 0.000 0.492 136 R N 3.885 124.408 120.500 0.038 0.000 2.242 136 R HA 0.114 4.454 4.340 0.000 0.000 0.334 136 R C -0.920 175.435 176.300 0.092 0.000 1.071 136 R CA -0.216 55.941 56.100 0.095 0.000 0.922 136 R CB 0.540 30.898 30.300 0.097 0.000 1.023 136 R HN 0.473 nan 8.270 nan 0.000 0.458 137 Y N 2.883 123.255 120.300 0.120 0.000 2.316 137 Y HA 0.172 4.722 4.550 0.000 0.000 0.331 137 Y C 0.789 176.754 175.900 0.109 0.000 1.083 137 Y CA -0.264 57.928 58.100 0.152 0.000 1.206 137 Y CB 0.729 39.249 38.460 0.101 0.000 1.195 137 Y HN 0.339 nan 8.280 nan 0.000 0.497 138 L N 5.697 127.066 121.223 0.243 0.000 2.454 138 L HA 0.268 4.608 4.340 0.000 0.000 0.256 138 L C -1.049 175.910 176.870 0.147 0.000 1.136 138 L CA -1.762 53.169 54.840 0.151 0.000 0.804 138 L CB 0.946 43.067 42.059 0.104 0.000 1.181 138 L HN 0.499 nan 8.230 nan 0.000 0.469 139 P HA -0.126 nan 4.420 nan 0.000 0.229 139 P C 0.582 177.923 177.300 0.068 0.000 1.160 139 P CA 0.906 64.049 63.100 0.072 0.000 0.777 139 P CB 0.065 31.791 31.700 0.044 0.000 0.814 140 D N 0.099 120.540 120.400 0.069 0.000 2.183 140 D HA -0.082 4.558 4.640 0.000 0.000 0.203 140 D C 1.578 177.923 176.300 0.074 0.000 0.969 140 D CA 1.986 56.019 54.000 0.055 0.000 0.842 140 D CB -0.453 40.370 40.800 0.039 0.000 0.957 140 D HN 0.285 nan 8.370 nan 0.000 0.484 141 G N 0.127 108.998 108.800 0.119 0.000 2.797 141 G HA2 -0.198 3.762 3.960 0.000 0.000 0.195 141 G HA3 -0.198 3.762 3.960 0.000 0.000 0.195 141 G C 0.464 175.481 174.900 0.195 0.000 1.026 141 G CA 0.430 45.633 45.100 0.172 0.000 0.759 141 G HN 0.749 nan 8.290 nan 0.000 0.475 142 S N 0.613 116.355 115.700 0.071 0.000 2.598 142 S HA 0.695 5.166 4.470 0.000 0.000 0.256 142 S C 0.036 174.641 174.600 0.009 0.000 1.350 142 S CA 0.787 58.944 58.200 -0.072 0.000 0.984 142 S CB 0.779 63.918 63.200 -0.100 0.000 0.930 142 S HN 1.799 nan 8.310 nan 0.000 0.577 143 F N -2.570 117.338 119.950 -0.069 0.000 2.711 143 F HA 0.792 5.319 4.527 0.000 0.000 0.313 143 F C -1.153 174.606 175.800 -0.069 0.000 1.141 143 F CA -1.218 56.693 58.000 -0.148 0.000 0.941 143 F CB 0.939 39.652 39.000 -0.478 0.000 1.349 143 F HN 0.627 nan 8.300 nan 0.000 0.464 144 E N 0.555 120.984 120.200 0.382 0.000 2.293 144 E HA 0.356 4.706 4.350 0.000 0.000 0.270 144 E C -1.827 174.993 176.600 0.367 0.000 0.879 144 E CA -1.016 55.596 56.400 0.353 0.000 0.756 144 E CB 2.579 32.541 29.700 0.437 0.000 1.208 144 E HN 0.476 nan 8.360 nan 0.000 0.428 145 D N 1.880 122.415 120.400 0.225 0.000 2.344 145 D HA 0.310 4.950 4.640 0.000 0.000 0.239 145 D C -1.097 175.216 176.300 0.023 0.000 1.064 145 D CA -0.219 53.861 54.000 0.132 0.000 0.829 145 D CB 0.829 41.654 40.800 0.042 0.000 1.129 145 D HN 0.235 nan 8.370 nan 0.000 0.506 146 W N 1.111 122.409 121.300 -0.003 0.000 2.656 146 W HA 0.283 4.943 4.660 -0.000 0.000 0.327 146 W C 0.226 176.736 176.519 -0.016 0.000 1.041 146 W CA -0.833 56.509 57.345 -0.005 0.000 1.229 146 W CB 1.401 30.862 29.460 0.003 0.000 1.397 146 W HN 0.147 nan 8.180 nan 0.000 0.479 147 S N 0.867 116.649 115.700 0.137 0.000 2.513 147 S HA 0.251 4.721 4.470 0.000 0.000 0.276 147 S C 0.678 175.335 174.600 0.096 0.000 1.254 147 S CA -0.744 57.499 58.200 0.072 0.000 1.053 147 S CB 1.422 64.625 63.200 0.005 0.000 0.958 147 S HN 0.383 nan 8.310 nan 0.000 0.491 148 V N 3.066 123.017 119.914 0.062 0.000 2.277 148 V HA -0.294 3.826 4.120 0.000 0.000 0.253 148 V C 2.663 178.777 176.094 0.035 0.000 1.067 148 V CA 2.574 64.902 62.300 0.047 0.000 1.047 148 V CB -1.187 30.646 31.823 0.016 0.000 0.649 148 V HN 0.985 nan 8.190 nan 0.000 0.447 149 E N -0.359 119.847 120.200 0.010 0.000 2.086 149 E HA -0.292 4.058 4.350 0.000 0.000 0.200 149 E C 2.173 178.781 176.600 0.013 0.000 1.012 149 E CA 1.928 58.325 56.400 -0.004 0.000 0.812 149 E CB -0.194 29.490 29.700 -0.026 0.000 0.743 149 E HN 0.780 nan 8.360 nan 0.000 0.453 150 E N 0.996 121.222 120.200 0.044 0.000 2.007 150 E HA -0.106 4.244 4.350 0.000 0.000 0.194 150 E C 0.661 177.307 176.600 0.077 0.000 0.999 150 E CA 0.214 56.654 56.400 0.067 0.000 0.811 150 E CB -0.423 29.350 29.700 0.123 0.000 0.762 150 E HN 0.155 nan 8.360 nan 0.000 0.450 151 L N 2.473 123.780 121.223 0.141 0.000 2.769 151 L HA -0.146 4.194 4.340 0.000 0.000 0.293 151 L C 0.402 177.242 176.870 -0.050 0.000 1.224 151 L CA 0.208 55.081 54.840 0.056 0.000 0.906 151 L CB -0.437 41.654 42.059 0.053 0.000 1.193 151 L HN 0.181 nan 8.230 nan 0.000 0.488 152 I N 3.794 124.249 120.570 -0.191 0.000 2.529 152 I HA 0.113 4.283 4.170 0.000 0.000 0.284 152 I C 0.131 176.198 176.117 -0.084 0.000 1.082 152 I CA -0.318 60.827 61.300 -0.257 0.000 1.406 152 I CB 1.253 38.813 38.000 -0.735 0.000 1.405 152 I HN 0.238 nan 8.210 nan 0.000 0.548 153 V N 5.803 125.706 119.914 -0.019 0.000 2.250 153 V HA 0.114 4.234 4.120 0.000 0.000 0.268 153 V C 0.215 176.345 176.094 0.060 0.000 1.043 153 V CA -0.216 62.104 62.300 0.034 0.000 0.814 153 V CB 0.729 32.561 31.823 0.014 0.000 1.072 153 V HN 0.762 nan 8.190 nan 0.000 0.451 154 D N 2.780 123.253 120.400 0.121 0.000 2.541 154 D HA 0.363 5.003 4.640 0.000 0.000 0.261 154 D C 0.817 177.147 176.300 0.050 0.000 1.415 154 D CA 0.487 54.550 54.000 0.105 0.000 1.059 154 D CB 0.286 41.188 40.800 0.170 0.000 0.971 154 D HN 0.272 nan 8.370 nan 0.000 0.308 155 L N 0.000 121.243 121.223 0.033 0.000 2.949 155 L HA 0.000 4.340 4.340 0.000 0.000 0.249 155 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 155 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502