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 2qqc_1_L DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMQYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.164 176.117 0.079 0.000 1.063 54 I CA 0.000 61.351 61.300 0.085 0.000 1.566 54 I CB 0.000 38.051 38.000 0.084 0.000 1.214 55 M N 7.987 127.644 119.600 0.095 0.000 2.105 55 M HA 0.435 4.915 4.480 0.000 0.000 0.350 55 M C -2.358 173.986 176.300 0.073 0.000 1.308 55 M CA -0.980 54.364 55.300 0.072 0.000 1.108 55 M CB 1.070 33.715 32.600 0.075 0.000 1.622 55 M HN 0.146 nan 8.290 nan 0.000 0.468 56 P HA 0.157 nan 4.420 nan 0.000 0.267 56 P C -2.586 174.733 177.300 0.031 0.000 1.200 56 P CA -0.543 62.579 63.100 0.037 0.000 0.772 56 P CB -0.248 31.461 31.700 0.015 0.000 0.855 57 P HA -0.032 nan 4.420 nan 0.000 0.267 57 P C 0.125 177.426 177.300 0.002 0.000 1.200 57 P CA 0.804 63.906 63.100 0.003 0.000 0.772 57 P CB 0.116 31.805 31.700 -0.019 0.000 0.855 58 E N -2.209 117.991 120.200 -0.000 0.000 3.801 58 E HA -0.220 4.130 4.350 0.000 0.000 0.319 58 E C 0.192 176.794 176.600 0.004 0.000 0.784 58 E CA 1.368 57.769 56.400 0.000 0.000 1.183 58 E CB -2.121 27.577 29.700 -0.002 0.000 1.601 58 E HN 0.609 nan 8.360 nan 0.000 0.441 59 A N 1.165 123.989 122.820 0.007 0.000 2.293 59 A HA 0.525 4.846 4.320 0.000 0.000 0.302 59 A C 0.468 178.059 177.584 0.011 0.000 1.119 59 A CA 0.076 52.115 52.037 0.003 0.000 0.823 59 A CB 0.603 19.602 19.000 -0.002 0.000 1.097 59 A HN 0.208 nan 8.150 nan 0.000 0.491 60 E N 1.160 121.367 120.200 0.012 0.000 2.288 60 E HA 0.617 4.967 4.350 0.000 0.000 0.268 60 E C -1.352 175.261 176.600 0.021 0.000 0.885 60 E CA -0.756 55.654 56.400 0.017 0.000 0.767 60 E CB 1.361 31.071 29.700 0.017 0.000 1.220 60 E HN 0.480 nan 8.360 nan 0.000 0.427 61 I N 2.808 123.390 120.570 0.020 0.000 2.396 61 I HA 0.205 4.375 4.170 0.000 0.000 0.289 61 I C 0.011 176.143 176.117 0.025 0.000 1.056 61 I CA -0.470 60.843 61.300 0.022 0.000 1.365 61 I CB 0.809 38.819 38.000 0.017 0.000 1.407 61 I HN 0.462 nan 8.210 nan 0.000 0.509 62 V N 4.290 124.223 119.914 0.032 0.000 3.160 62 V HA 0.672 4.792 4.120 0.000 0.000 0.310 62 V C -2.587 173.528 176.094 0.035 0.000 1.181 62 V CA -2.067 60.254 62.300 0.034 0.000 1.047 62 V CB 0.989 32.839 31.823 0.044 0.000 1.068 62 V HN 0.498 nan 8.190 nan 0.000 0.441 63 P HA 0.311 nan 4.420 nan 0.000 0.268 63 P C -0.559 176.761 177.300 0.033 0.000 1.208 63 P CA -0.301 62.816 63.100 0.028 0.000 0.777 63 P CB 0.206 31.921 31.700 0.025 0.000 0.875 64 L N 4.654 125.892 121.223 0.024 0.000 2.559 64 L HA 0.164 4.504 4.340 0.000 0.000 0.274 64 L C -1.768 175.112 176.870 0.017 0.000 1.205 64 L CA -0.686 54.163 54.840 0.015 0.000 0.907 64 L CB -0.664 41.394 42.059 -0.001 0.000 1.153 64 L HN 0.358 nan 8.230 nan 0.000 0.490 65 P HA 0.139 nan 4.420 nan 0.000 0.279 65 P C -1.411 175.889 177.300 0.000 0.000 1.276 65 P CA -0.843 62.286 63.100 0.049 0.000 0.801 65 P CB 0.586 32.369 31.700 0.138 0.000 1.127 66 K N 1.083 121.496 120.400 0.022 0.000 2.315 66 K HA 0.224 4.544 4.320 0.000 0.000 0.291 66 K C -0.310 176.269 176.600 -0.034 0.000 1.074 66 K CA -0.217 56.067 56.287 -0.005 0.000 0.936 66 K CB -0.572 31.941 32.500 0.020 0.000 1.049 66 K HN 0.355 nan 8.250 nan 0.000 0.471 67 L N 6.654 127.798 121.223 -0.132 0.000 2.326 67 L HA 0.336 4.676 4.340 0.000 0.000 0.278 67 L C -1.866 174.918 176.870 -0.144 0.000 1.092 67 L CA -2.346 52.338 54.840 -0.261 0.000 0.810 67 L CB 0.926 42.726 42.059 -0.431 0.000 1.153 67 L HN 0.538 nan 8.230 nan 0.000 0.439 68 P HA 0.146 nan 4.420 nan 0.000 0.271 68 P C -0.364 176.899 177.300 -0.061 0.000 1.216 68 P CA -0.092 62.999 63.100 -0.015 0.000 0.771 68 P CB 0.492 32.235 31.700 0.072 0.000 0.864 69 M N 2.076 121.650 119.600 -0.044 0.000 2.252 69 M HA 0.161 4.641 4.480 0.000 0.000 0.348 69 M C 1.477 177.754 176.300 -0.037 0.000 1.334 69 M CA 1.265 56.534 55.300 -0.052 0.000 1.071 69 M CB -0.306 32.270 32.600 -0.039 0.000 1.763 69 M HN 0.821 nan 8.290 nan 0.000 0.452 70 G N 1.661 110.431 108.800 -0.049 0.000 2.195 70 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 70 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 70 G C 0.273 175.166 174.900 -0.012 0.000 0.984 70 G CA -0.022 45.062 45.100 -0.027 0.000 0.633 70 G HN 1.077 nan 8.290 nan 0.000 0.525 71 A N 0.262 123.061 122.820 -0.036 0.000 2.561 71 A HA 0.515 4.835 4.320 0.000 0.000 0.234 71 A C 0.769 178.361 177.584 0.013 0.000 1.055 71 A CA 0.502 52.537 52.037 -0.004 0.000 0.756 71 A CB 0.133 19.019 19.000 -0.190 0.000 0.986 71 A HN 0.998 nan 8.150 nan 0.000 0.505 72 L N 3.284 124.591 121.223 0.140 0.000 2.302 72 L HA 0.260 4.600 4.340 0.000 0.000 0.285 72 L C -0.685 176.331 176.870 0.243 0.000 1.090 72 L CA -0.451 54.480 54.840 0.152 0.000 0.866 72 L CB 0.477 42.634 42.059 0.163 0.000 1.244 72 L HN 0.404 nan 8.230 nan 0.000 0.435 73 V N 4.730 124.719 119.914 0.126 0.000 2.333 73 V HA 0.264 4.384 4.120 0.000 0.000 0.274 73 V C -1.968 174.237 176.094 0.184 0.000 1.028 73 V CA -1.726 60.668 62.300 0.157 0.000 0.851 73 V CB 1.134 32.916 31.823 -0.068 0.000 1.000 73 V HN 0.556 nan 8.190 nan 0.000 0.456 74 P HA 0.248 nan 4.420 nan 0.000 0.265 74 P C -0.385 177.009 177.300 0.156 0.000 1.222 74 P CA 0.399 63.602 63.100 0.173 0.000 0.767 74 P CB 0.256 32.051 31.700 0.159 0.000 0.801 75 T N 2.145 116.800 114.554 0.169 0.000 2.921 75 T HA 0.635 4.985 4.350 0.000 0.000 0.297 75 T C -0.562 174.249 174.700 0.185 0.000 1.013 75 T CA -0.538 61.685 62.100 0.205 0.000 0.990 75 T CB 1.765 70.816 68.868 0.305 0.000 1.023 75 T HN 0.246 nan 8.240 nan 0.000 0.447 76 A N 3.324 126.220 122.820 0.126 0.000 2.274 76 A HA 0.818 5.138 4.320 0.000 0.000 0.309 76 A C -0.918 176.725 177.584 0.098 0.000 1.226 76 A CA -0.548 51.510 52.037 0.035 0.000 0.853 76 A CB -0.040 18.973 19.000 0.021 0.000 1.146 76 A HN 0.892 nan 8.150 nan 0.000 0.518 77 Y N -0.227 120.077 120.300 0.007 0.000 2.638 77 Y HA 0.806 5.356 4.550 0.000 0.000 0.335 77 Y C -0.130 175.763 175.900 -0.011 0.000 1.155 77 Y CA -1.079 56.971 58.100 -0.083 0.000 1.046 77 Y CB 0.816 39.225 38.460 -0.085 0.000 1.303 77 Y HN 0.887 nan 8.280 nan 0.000 0.460 78 G N 0.662 109.572 108.800 0.184 0.000 2.638 78 G HA2 0.617 4.577 3.960 0.000 0.000 0.302 78 G HA3 0.617 4.577 3.960 0.000 0.000 0.302 78 G C -2.254 172.813 174.900 0.278 0.000 1.365 78 G CA -0.941 44.262 45.100 0.172 0.000 0.987 78 G HN 1.228 nan 8.290 nan 0.000 0.495 79 Y N -0.146 120.238 120.300 0.139 0.000 2.638 79 Y HA 0.819 5.370 4.550 0.000 0.000 0.335 79 Y C -1.600 174.340 175.900 0.067 0.000 1.155 79 Y CA -1.633 56.560 58.100 0.156 0.000 1.046 79 Y CB 1.834 40.486 38.460 0.321 0.000 1.303 79 Y HN 0.705 nan 8.280 nan 0.000 0.460 80 I N 2.990 123.534 120.570 -0.042 0.000 2.752 80 I HA 0.629 4.799 4.170 0.000 0.000 0.295 80 I C -1.978 174.164 176.117 0.041 0.000 1.219 80 I CA -1.079 60.133 61.300 -0.147 0.000 1.030 80 I CB 1.981 39.903 38.000 -0.131 0.000 1.259 80 I HN 0.755 nan 8.210 nan 0.000 0.423 81 I N 5.716 126.304 120.570 0.031 0.000 2.465 81 I HA 0.472 4.642 4.170 0.000 0.000 0.291 81 I C -0.593 175.545 176.117 0.035 0.000 1.014 81 I CA -0.506 60.837 61.300 0.071 0.000 1.093 81 I CB 2.047 40.118 38.000 0.119 0.000 1.267 81 I HN 0.487 nan 8.210 nan 0.000 0.431 82 S N 3.517 119.243 115.700 0.043 0.000 2.540 82 S HA 0.339 4.809 4.470 0.000 0.000 0.275 82 S C -0.549 174.078 174.600 0.045 0.000 1.123 82 S CA -0.688 57.535 58.200 0.037 0.000 0.907 82 S CB 1.393 64.615 63.200 0.038 0.000 1.081 82 S HN 0.762 nan 8.310 nan 0.000 0.476 83 D N 3.036 123.456 120.400 0.033 0.000 2.501 83 D HA 0.125 4.765 4.640 0.000 0.000 0.226 83 D C -0.239 176.077 176.300 0.027 0.000 1.198 83 D CA -0.088 53.931 54.000 0.031 0.000 0.830 83 D CB 0.097 40.911 40.800 0.023 0.000 1.014 83 D HN 0.235 nan 8.370 nan 0.000 0.496 84 V N 2.010 121.941 119.914 0.027 0.000 2.353 84 V HA 0.257 4.377 4.120 0.000 0.000 0.264 84 V C -2.148 173.959 176.094 0.021 0.000 1.049 84 V CA -1.520 60.792 62.300 0.020 0.000 0.896 84 V CB 0.897 32.730 31.823 0.016 0.000 1.025 84 V HN -0.042 nan 8.190 nan 0.000 0.475 85 P HA 0.132 nan 4.420 nan 0.000 0.262 85 P C 1.123 178.425 177.300 0.004 0.000 1.182 85 P CA 1.478 64.585 63.100 0.011 0.000 0.761 85 P CB 0.574 32.278 31.700 0.008 0.000 0.795 86 G N 1.788 110.585 108.800 -0.004 0.000 2.212 86 G HA2 -0.310 3.650 3.960 0.000 0.000 0.266 86 G HA3 -0.310 3.650 3.960 0.000 0.000 0.266 86 G C 0.248 175.143 174.900 -0.008 0.000 0.978 86 G CA 0.112 45.205 45.100 -0.012 0.000 0.632 86 G HN 0.631 nan 8.290 nan 0.000 0.537 87 E N 1.259 121.461 120.200 0.004 0.000 2.316 87 E HA 0.461 4.811 4.350 0.000 0.000 0.275 87 E C -0.096 176.513 176.600 0.015 0.000 1.029 87 E CA -0.015 56.391 56.400 0.011 0.000 0.871 87 E CB 0.351 30.062 29.700 0.018 0.000 1.022 87 E HN 0.136 nan 8.360 nan 0.000 0.418 88 T N 5.981 120.544 114.554 0.014 0.000 2.771 88 T HA 0.390 4.741 4.350 0.000 0.000 0.291 88 T C 0.086 174.810 174.700 0.040 0.000 0.954 88 T CA -0.451 61.661 62.100 0.021 0.000 1.045 88 T CB 0.069 68.946 68.868 0.014 0.000 0.917 88 T HN 0.437 nan 8.240 nan 0.000 0.484 89 I N -0.323 120.286 120.570 0.065 0.000 2.740 89 I HA 0.889 5.059 4.170 0.000 0.000 0.303 89 I C -0.488 175.673 176.117 0.072 0.000 1.044 89 I CA -0.818 60.518 61.300 0.059 0.000 1.064 89 I CB 2.449 40.487 38.000 0.063 0.000 1.249 89 I HN 0.407 nan 8.210 nan 0.000 0.433 90 S N 2.196 117.922 115.700 0.045 0.000 2.588 90 S HA 0.920 5.390 4.470 0.000 0.000 0.275 90 S C -0.857 173.757 174.600 0.022 0.000 1.130 90 S CA -0.685 57.548 58.200 0.056 0.000 0.855 90 S CB 2.004 65.249 63.200 0.076 0.000 1.116 90 S HN 1.038 nan 8.310 nan 0.000 0.472 91 A N 0.704 123.547 122.820 0.039 0.000 2.475 91 A HA 1.002 5.322 4.320 0.000 0.000 0.301 91 A C -0.981 176.622 177.584 0.033 0.000 1.059 91 A CA -0.620 51.424 52.037 0.011 0.000 0.710 91 A CB 1.574 20.579 19.000 0.010 0.000 1.288 91 A HN 1.446 nan 8.150 nan 0.000 0.408 92 A N 0.550 123.395 122.820 0.042 0.000 2.604 92 A HA 0.787 5.107 4.320 0.000 0.000 0.295 92 A C -1.587 176.013 177.584 0.027 0.000 1.067 92 A CA -0.266 51.798 52.037 0.045 0.000 0.683 92 A CB 1.055 20.111 19.000 0.093 0.000 1.281 92 A HN 1.813 nan 8.150 nan 0.000 0.407 93 I N 0.885 121.455 120.570 0.000 0.000 2.730 93 I HA 0.753 4.924 4.170 0.000 0.000 0.298 93 I C -0.152 175.961 176.117 -0.007 0.000 1.089 93 I CA 0.221 61.517 61.300 -0.007 0.000 1.041 93 I CB 2.422 40.402 38.000 -0.034 0.000 1.235 93 I HN 1.000 nan 8.210 nan 0.000 0.423 94 S N 5.411 121.106 115.700 -0.008 0.000 2.569 94 S HA 0.888 5.358 4.470 0.000 0.000 0.280 94 S C -1.495 173.091 174.600 -0.024 0.000 1.111 94 S CA -0.712 57.474 58.200 -0.023 0.000 0.887 94 S CB 1.900 65.078 63.200 -0.037 0.000 1.095 94 S HN 0.438 nan 8.310 nan 0.000 0.476 95 V N 1.306 121.197 119.914 -0.038 0.000 2.482 95 V HA 0.748 4.869 4.120 0.000 0.000 0.295 95 V C 0.123 176.160 176.094 -0.096 0.000 1.026 95 V CA -0.650 61.630 62.300 -0.033 0.000 0.856 95 V CB 1.141 32.960 31.823 -0.007 0.000 1.001 95 V HN 1.236 nan 8.190 nan 0.000 0.424 96 A N 6.691 129.410 122.820 -0.168 0.000 2.302 96 A HA 0.762 5.082 4.320 0.000 0.000 0.295 96 A C -0.258 177.126 177.584 -0.333 0.000 1.235 96 A CA -0.233 51.529 52.037 -0.458 0.000 0.876 96 A CB -0.018 18.396 19.000 -0.977 0.000 1.133 96 A HN 0.798 nan 8.150 nan 0.000 0.533 97 I N 5.417 125.860 120.570 -0.211 0.000 2.331 97 I HA 0.289 4.459 4.170 0.000 0.000 0.292 97 I C -1.972 174.224 176.117 0.132 0.000 0.998 97 I CA -2.108 59.200 61.300 0.012 0.000 1.267 97 I CB 1.879 39.881 38.000 0.004 0.000 1.386 97 I HN 0.483 nan 8.210 nan 0.000 0.476 98 P HA 0.123 nan 4.420 nan 0.000 0.279 98 P C -0.044 177.347 177.300 0.152 0.000 1.239 98 P CA -0.502 62.851 63.100 0.421 0.000 0.789 98 P CB 1.665 33.503 31.700 0.229 0.000 0.933 99 K N 1.560 122.036 120.400 0.126 0.000 2.097 99 K HA -0.127 4.193 4.320 0.000 0.000 0.206 99 K C 0.676 177.274 176.600 -0.005 0.000 1.049 99 K CA 1.057 57.374 56.287 0.050 0.000 0.933 99 K CB -0.177 32.352 32.500 0.049 0.000 0.717 99 K HN 0.419 nan 8.250 nan 0.000 0.442 100 D N 0.962 121.329 120.400 -0.055 0.000 2.374 100 D HA 0.006 4.646 4.640 0.000 0.000 0.240 100 D C 0.180 176.406 176.300 -0.123 0.000 1.229 100 D CA 0.061 53.990 54.000 -0.119 0.000 0.895 100 D CB 0.804 41.472 40.800 -0.220 0.000 1.046 100 D HN -0.067 nan 8.370 nan 0.000 0.498 101 K N 1.573 121.928 120.400 -0.074 0.000 2.585 101 K HA -0.070 4.250 4.320 0.000 0.000 0.194 101 K C 1.506 178.057 176.600 -0.081 0.000 1.037 101 K CA 0.345 56.597 56.287 -0.057 0.000 0.964 101 K CB -0.165 32.316 32.500 -0.032 0.000 0.787 101 K HN 0.446 nan 8.250 nan 0.000 0.488 102 S N -0.562 115.064 115.700 -0.123 0.000 2.528 102 S HA 0.092 4.562 4.470 0.000 0.000 0.219 102 S C 1.037 175.524 174.600 -0.188 0.000 0.985 102 S CA -0.260 57.864 58.200 -0.128 0.000 0.914 102 S CB -0.095 63.031 63.200 -0.124 0.000 0.776 102 S HN 0.064 nan 8.310 nan 0.000 0.526 103 L N 1.694 122.741 121.223 -0.293 0.000 2.431 103 L HA 0.490 4.830 4.340 0.000 0.000 0.260 103 L C 0.869 177.613 176.870 -0.210 0.000 1.098 103 L CA -1.337 53.216 54.840 -0.478 0.000 0.800 103 L CB 0.757 42.176 42.059 -1.067 0.000 1.210 103 L HN 0.386 nan 8.230 nan 0.000 0.465 104 C N -0.998 118.255 119.300 -0.080 0.000 2.347 104 C HA 0.817 5.277 4.460 0.000 0.000 0.366 104 C C 0.666 175.838 174.990 0.303 0.000 1.241 104 C CA -0.746 58.355 59.018 0.138 0.000 2.360 104 C CB 0.280 28.140 27.740 0.199 0.000 2.290 104 C HN 0.820 nan 8.230 nan 0.000 0.587 105 G N -0.086 108.874 108.800 0.266 0.000 2.412 105 G HA2 0.558 4.518 3.960 0.000 0.000 0.318 105 G HA3 0.558 4.518 3.960 0.000 0.000 0.318 105 G C -1.343 173.755 174.900 0.329 0.000 1.146 105 G CA -0.491 44.803 45.100 0.323 0.000 0.882 105 G HN 0.938 nan 8.290 nan 0.000 0.501 106 L N 1.498 122.937 121.223 0.360 0.000 2.313 106 L HA 0.616 4.957 4.340 0.000 0.000 0.283 106 L C -0.475 176.461 176.870 0.111 0.000 1.013 106 L CA -0.786 54.209 54.840 0.259 0.000 0.816 106 L CB 1.266 43.552 42.059 0.379 0.000 1.236 106 L HN 0.398 nan 8.230 nan 0.000 0.419 107 I N 6.062 126.680 120.570 0.079 0.000 2.321 107 I HA 0.383 4.553 4.170 0.000 0.000 0.291 107 I C -0.229 175.905 176.117 0.028 0.000 0.998 107 I CA -0.349 60.975 61.300 0.041 0.000 1.227 107 I CB 1.330 39.352 38.000 0.037 0.000 1.368 107 I HN 0.484 nan 8.210 nan 0.000 0.466 108 M N 6.006 125.615 119.600 0.016 0.000 2.578 108 M HA 0.446 4.926 4.480 0.000 0.000 0.321 108 M C -0.503 175.811 176.300 0.023 0.000 1.182 108 M CA -0.540 54.771 55.300 0.018 0.000 0.965 108 M CB 2.116 34.723 32.600 0.011 0.000 1.694 108 M HN 0.577 nan 8.290 nan 0.000 0.461 109 Q N 1.489 121.312 119.800 0.039 0.000 2.389 109 Q HA 0.674 5.014 4.340 0.000 0.000 0.277 109 Q C -2.176 173.898 176.000 0.123 0.000 1.082 109 Q CA -0.833 54.999 55.803 0.048 0.000 0.810 109 Q CB 3.128 31.871 28.738 0.008 0.000 1.374 109 Q HN 0.649 nan 8.270 nan 0.000 0.422 110 Y N 0.815 121.096 120.300 -0.033 0.000 2.544 110 Y HA 0.440 4.990 4.550 0.000 0.000 0.342 110 Y C -1.863 174.019 175.900 -0.030 0.000 1.062 110 Y CA -0.504 57.577 58.100 -0.031 0.000 1.023 110 Y CB 2.020 40.464 38.460 -0.027 0.000 1.308 110 Y HN 0.883 nan 8.280 nan 0.000 0.457 111 E N 3.565 123.238 120.200 -0.879 0.000 2.366 111 E HA 0.756 5.106 4.350 0.000 0.000 0.278 111 E C -1.475 174.645 176.600 -0.801 0.000 0.923 111 E CA -0.562 55.482 56.400 -0.593 0.000 0.761 111 E CB 1.923 31.423 29.700 -0.332 0.000 1.231 111 E HN 1.055 nan 8.360 nan 0.000 0.443 112 G N 1.339 109.898 108.800 -0.401 0.000 2.356 112 G HA2 0.288 4.248 3.960 0.000 0.000 0.294 112 G HA3 0.288 4.248 3.960 0.000 0.000 0.294 112 G C -1.479 173.378 174.900 -0.072 0.000 1.423 112 G CA -0.980 43.973 45.100 -0.246 0.000 0.806 112 G HN 0.327 nan 8.290 nan 0.000 0.527 113 K N 0.539 120.922 120.400 -0.028 0.000 2.142 113 K HA 0.490 4.810 4.320 0.000 0.000 0.250 113 K C -0.125 176.494 176.600 0.033 0.000 1.148 113 K CA -0.169 56.122 56.287 0.005 0.000 1.040 113 K CB -0.264 32.237 32.500 0.002 0.000 1.569 113 K HN 0.791 nan 8.250 nan 0.000 0.361 114 C N -1.724 117.605 119.300 0.049 0.000 3.284 114 C HA 0.535 4.995 4.460 0.000 0.000 0.348 114 C C 0.293 175.319 174.990 0.060 0.000 1.448 114 C CA -1.290 57.765 59.018 0.062 0.000 1.223 114 C CB 0.917 28.717 27.740 0.100 0.000 1.588 114 C HN 0.625 nan 8.230 nan 0.000 0.451 115 S N 0.609 116.340 115.700 0.052 0.000 2.624 115 S HA 0.294 4.764 4.470 0.000 0.000 0.263 115 S C 0.909 175.543 174.600 0.056 0.000 1.287 115 S CA 0.138 58.364 58.200 0.044 0.000 0.990 115 S CB 0.587 63.804 63.200 0.029 0.000 0.950 115 S HN 1.120 nan 8.310 nan 0.000 0.561 116 K N 0.688 121.117 120.400 0.048 0.000 2.148 116 K HA -0.081 4.239 4.320 0.000 0.000 0.204 116 K C 1.966 178.590 176.600 0.039 0.000 1.050 116 K CA 1.155 57.472 56.287 0.051 0.000 0.942 116 K CB -0.249 32.277 32.500 0.043 0.000 0.724 116 K HN 0.616 nan 8.250 nan 0.000 0.446 117 K N 1.180 121.596 120.400 0.027 0.000 2.057 117 K HA -0.149 4.171 4.320 0.000 0.000 0.207 117 K C 1.798 178.402 176.600 0.007 0.000 1.049 117 K CA 1.610 57.905 56.287 0.013 0.000 0.931 117 K CB 0.127 32.632 32.500 0.008 0.000 0.714 117 K HN 0.170 nan 8.250 nan 0.000 0.440 118 E N 0.511 120.721 120.200 0.016 0.000 2.072 118 E HA -0.140 4.211 4.350 0.000 0.000 0.190 118 E C 2.027 178.624 176.600 -0.006 0.000 0.982 118 E CA 1.141 57.542 56.400 0.002 0.000 0.803 118 E CB -0.434 29.280 29.700 0.023 0.000 0.755 118 E HN 0.424 nan 8.360 nan 0.000 0.453 119 A N 1.688 124.551 122.820 0.073 0.000 1.877 119 A HA -0.250 4.070 4.320 0.000 0.000 0.216 119 A C 2.201 179.812 177.584 0.045 0.000 1.186 119 A CA 1.893 54.027 52.037 0.161 0.000 0.620 119 A CB -0.576 18.564 19.000 0.234 0.000 0.822 119 A HN 0.320 nan 8.150 nan 0.000 0.443 120 E N -0.273 119.943 120.200 0.026 0.000 2.072 120 E HA -0.225 4.125 4.350 0.000 0.000 0.191 120 E C 2.082 178.655 176.600 -0.046 0.000 0.985 120 E CA 1.459 57.858 56.400 -0.002 0.000 0.801 120 E CB -0.128 29.573 29.700 0.002 0.000 0.750 120 E HN 0.616 nan 8.360 nan 0.000 0.452 121 K N -0.296 120.070 120.400 -0.056 0.000 2.032 121 K HA -0.155 4.165 4.320 0.000 0.000 0.209 121 K C 2.045 178.569 176.600 -0.127 0.000 1.048 121 K CA 1.972 58.214 56.287 -0.076 0.000 0.927 121 K CB -0.161 32.300 32.500 -0.066 0.000 0.712 121 K HN 0.092 nan 8.250 nan 0.000 0.441 122 T N 0.597 115.026 114.554 -0.208 0.000 2.708 122 T HA -0.133 4.218 4.350 0.000 0.000 0.266 122 T C 1.747 176.264 174.700 -0.305 0.000 1.037 122 T CA 1.340 63.225 62.100 -0.358 0.000 1.146 122 T CB -0.210 68.195 68.868 -0.771 0.000 0.865 122 T HN 0.110 nan 8.240 nan 0.000 0.435 123 V N 1.360 121.144 119.914 -0.218 0.000 2.515 123 V HA -0.120 4.000 4.120 0.000 0.000 0.250 123 V C 2.468 178.519 176.094 -0.073 0.000 1.058 123 V CA 1.593 63.840 62.300 -0.089 0.000 1.064 123 V CB -0.410 31.424 31.823 0.017 0.000 0.675 123 V HN 0.381 nan 8.190 nan 0.000 0.461 124 R N -0.348 120.105 120.500 -0.079 0.000 2.090 124 R HA -0.144 4.197 4.340 0.000 0.000 0.228 124 R C 2.265 178.518 176.300 -0.078 0.000 1.110 124 R CA 1.506 57.563 56.100 -0.073 0.000 0.973 124 R CB -0.283 29.978 30.300 -0.065 0.000 0.869 124 R HN 0.475 nan 8.270 nan 0.000 0.440 125 E N 1.138 121.286 120.200 -0.086 0.000 2.077 125 E HA -0.141 4.209 4.350 0.000 0.000 0.193 125 E C 1.837 178.398 176.600 -0.064 0.000 0.989 125 E CA 1.494 57.849 56.400 -0.075 0.000 0.800 125 E CB -0.047 29.600 29.700 -0.088 0.000 0.746 125 E HN 0.210 nan 8.360 nan 0.000 0.452 126 M N -0.409 119.147 119.600 -0.073 0.000 2.159 126 M HA -0.126 4.354 4.480 0.000 0.000 0.263 126 M C 2.273 178.558 176.300 -0.026 0.000 1.063 126 M CA 1.623 56.896 55.300 -0.045 0.000 1.110 126 M CB -0.257 32.320 32.600 -0.039 0.000 1.374 126 M HN 0.214 nan 8.290 nan 0.000 0.411 127 A N 0.366 123.160 122.820 -0.043 0.000 1.898 127 A HA -0.182 4.138 4.320 0.000 0.000 0.216 127 A C 2.155 179.703 177.584 -0.060 0.000 1.181 127 A CA 1.839 53.843 52.037 -0.055 0.000 0.620 127 A CB -0.585 18.352 19.000 -0.106 0.000 0.819 127 A HN 0.446 nan 8.150 nan 0.000 0.442 128 K N -0.195 120.168 120.400 -0.062 0.000 2.057 128 K HA -0.081 4.240 4.320 0.000 0.000 0.207 128 K C 1.787 178.413 176.600 0.043 0.000 1.049 128 K CA 1.570 57.840 56.287 -0.028 0.000 0.931 128 K CB -0.318 32.163 32.500 -0.031 0.000 0.714 128 K HN 0.501 nan 8.250 nan 0.000 0.440 129 I N 0.560 121.141 120.570 0.018 0.000 2.226 129 I HA -0.196 3.974 4.170 0.000 0.000 0.245 129 I C 2.432 178.571 176.117 0.037 0.000 1.100 129 I CA 1.387 62.699 61.300 0.020 0.000 1.374 129 I CB -0.626 37.371 38.000 -0.005 0.000 1.057 129 I HN 0.395 nan 8.210 nan 0.000 0.413 130 G N 0.447 109.281 108.800 0.056 0.000 2.450 130 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 130 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 130 G C 1.494 176.449 174.900 0.091 0.000 1.130 130 G CA 0.515 45.649 45.100 0.057 0.000 0.760 130 G HN 0.210 nan 8.290 nan 0.000 0.557 131 F N 1.104 121.006 119.950 -0.080 0.000 2.293 131 F HA 0.156 4.684 4.527 0.000 0.000 0.297 131 F C 2.674 178.435 175.800 -0.065 0.000 1.089 131 F CA 0.767 58.733 58.000 -0.057 0.000 1.377 131 F CB -0.082 38.955 39.000 0.062 0.000 1.051 131 F HN 0.259 nan 8.300 nan 0.000 0.511 132 E N -0.566 119.704 120.200 0.116 0.000 2.107 132 E HA -0.188 4.162 4.350 0.000 0.000 0.191 132 E C 2.158 178.736 176.600 -0.037 0.000 0.982 132 E CA 1.114 57.540 56.400 0.043 0.000 0.809 132 E CB -0.236 29.488 29.700 0.041 0.000 0.756 132 E HN 0.379 nan 8.360 nan 0.000 0.459 133 M N 0.156 119.714 119.600 -0.070 0.000 2.374 133 M HA -0.086 4.394 4.480 0.000 0.000 0.264 133 M C 1.921 178.098 176.300 -0.206 0.000 1.067 133 M CA 1.220 56.453 55.300 -0.112 0.000 1.103 133 M CB 0.033 32.572 32.600 -0.102 0.000 1.402 133 M HN -0.033 nan 8.290 nan 0.000 0.444 134 R N -0.477 119.814 120.500 -0.348 0.000 2.265 134 R HA 0.148 4.488 4.340 0.000 0.000 0.194 134 R C 1.208 177.260 176.300 -0.413 0.000 0.931 134 R CA 0.628 56.349 56.100 -0.632 0.000 1.032 134 R CB 0.312 29.742 30.300 -1.451 0.000 0.980 134 R HN 0.507 nan 8.270 nan 0.000 0.497 135 G N 0.541 109.234 108.800 -0.179 0.000 2.136 135 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 135 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 135 G C -0.579 174.435 174.900 0.190 0.000 0.989 135 G CA -0.165 44.944 45.100 0.016 0.000 0.682 135 G HN 0.122 nan 8.290 nan 0.000 0.522 136 W N 0.887 122.096 121.300 -0.151 0.000 2.376 136 W HA 0.619 5.279 4.660 0.000 0.000 0.322 136 W C 0.589 177.105 176.519 -0.005 0.000 1.160 136 W CA -1.914 55.308 57.345 -0.206 0.000 1.218 136 W CB 0.652 29.737 29.460 -0.625 0.000 1.205 136 W HN 0.299 nan 8.180 nan 0.000 0.559 137 E N 2.490 122.837 120.200 0.245 0.000 2.290 137 E HA 0.206 4.556 4.350 0.000 0.000 0.277 137 E C -0.903 175.914 176.600 0.361 0.000 1.035 137 E CA -0.648 55.892 56.400 0.234 0.000 0.873 137 E CB 0.751 30.524 29.700 0.122 0.000 1.029 137 E HN 0.341 nan 8.360 nan 0.000 0.419 138 L N 5.408 126.839 121.223 0.347 0.000 2.319 138 L HA 0.116 4.456 4.340 0.000 0.000 0.280 138 L C 0.639 177.575 176.870 0.110 0.000 1.099 138 L CA 0.367 55.358 54.840 0.251 0.000 0.828 138 L CB 1.218 43.329 42.059 0.086 0.000 1.150 138 L HN 0.730 nan 8.230 nan 0.000 0.442 139 D N 4.244 124.691 120.400 0.079 0.000 2.154 139 D HA 0.009 4.649 4.640 0.000 0.000 0.211 139 D C 0.293 176.590 176.300 -0.005 0.000 0.977 139 D CA 0.914 54.937 54.000 0.038 0.000 0.869 139 D CB 0.516 41.340 40.800 0.041 0.000 1.022 139 D HN 0.707 nan 8.370 nan 0.000 0.461 140 R N -1.171 119.304 120.500 -0.042 0.000 2.741 140 R HA 0.554 4.895 4.340 0.000 0.000 0.274 140 R C -1.314 174.922 176.300 -0.107 0.000 1.029 140 R CA -0.774 55.290 56.100 -0.059 0.000 0.880 140 R CB 0.517 30.797 30.300 -0.033 0.000 1.264 140 R HN -0.032 nan 8.270 nan 0.000 0.465 141 I N 0.545 121.059 120.570 -0.094 0.000 2.498 141 I HA 0.366 4.536 4.170 0.000 0.000 0.290 141 I C -0.567 175.511 176.117 -0.065 0.000 1.032 141 I CA -0.732 60.504 61.300 -0.108 0.000 1.073 141 I CB 2.318 40.248 38.000 -0.117 0.000 1.251 141 I HN 0.543 nan 8.210 nan 0.000 0.426 142 E N 4.291 124.458 120.200 -0.055 0.000 2.183 142 E HA 0.631 4.981 4.350 0.000 0.000 0.271 142 E C -1.067 175.515 176.600 -0.030 0.000 0.919 142 E CA -0.400 55.980 56.400 -0.033 0.000 0.781 142 E CB 2.112 31.799 29.700 -0.021 0.000 1.140 142 E HN 0.710 nan 8.360 nan 0.000 0.402 143 S N 3.045 118.732 115.700 -0.022 0.000 2.638 143 S HA 0.725 5.195 4.470 0.000 0.000 0.274 143 S C -0.861 173.734 174.600 -0.009 0.000 1.157 143 S CA -0.889 57.301 58.200 -0.017 0.000 0.826 143 S CB 1.549 64.736 63.200 -0.022 0.000 1.139 143 S HN 0.538 nan 8.310 nan 0.000 0.474 144 I N -0.070 120.496 120.570 -0.006 0.000 2.913 144 I HA 0.807 4.977 4.170 0.000 0.000 0.302 144 I C -1.611 174.509 176.117 0.004 0.000 1.246 144 I CA -0.813 60.486 61.300 -0.000 0.000 1.010 144 I CB 1.913 39.911 38.000 -0.002 0.000 1.259 144 I HN 1.252 nan 8.210 nan 0.000 0.434 145 A N 5.242 128.071 122.820 0.013 0.000 2.606 145 A HA 0.804 5.124 4.320 0.000 0.000 0.293 145 A C -2.081 175.523 177.584 0.034 0.000 1.082 145 A CA -0.499 51.553 52.037 0.025 0.000 0.685 145 A CB 1.955 20.976 19.000 0.036 0.000 1.284 145 A HN 0.766 nan 8.150 nan 0.000 0.408 146 V N 0.717 120.659 119.914 0.046 0.000 2.971 146 V HA 0.808 4.929 4.120 0.000 0.000 0.309 146 V C -1.167 174.973 176.094 0.077 0.000 1.130 146 V CA -0.201 62.136 62.300 0.062 0.000 0.964 146 V CB 2.033 33.900 31.823 0.074 0.000 1.029 146 V HN 1.261 nan 8.190 nan 0.000 0.427 147 E N 3.782 124.034 120.200 0.086 0.000 2.336 147 E HA 0.676 5.027 4.350 0.000 0.000 0.267 147 E C -1.661 175.027 176.600 0.147 0.000 0.906 147 E CA -0.876 55.583 56.400 0.098 0.000 0.781 147 E CB 2.447 32.185 29.700 0.064 0.000 1.261 147 E HN 0.833 nan 8.360 nan 0.000 0.436 148 H N 0.085 119.173 119.070 0.030 0.000 2.759 148 H HA 0.352 4.908 4.556 0.000 0.000 0.354 148 H C -1.469 173.872 175.328 0.021 0.000 1.074 148 H CA -0.460 55.605 56.048 0.027 0.000 1.226 148 H CB 2.285 32.068 29.762 0.034 0.000 1.648 148 H HN 0.509 nan 8.280 nan 0.000 0.529 149 T N 5.194 119.525 114.554 -0.371 0.000 2.738 149 T HA 0.233 4.584 4.350 0.000 0.000 0.298 149 T C -0.178 174.339 174.700 -0.304 0.000 0.962 149 T CA -0.606 61.360 62.100 -0.224 0.000 0.972 149 T CB 0.402 69.170 68.868 -0.167 0.000 0.928 149 T HN 0.343 nan 8.240 nan 0.000 0.474 150 V N 4.129 124.010 119.914 -0.056 0.000 2.599 150 V HA 0.055 4.175 4.120 0.000 0.000 0.300 150 V C 1.509 177.602 176.094 -0.001 0.000 1.034 150 V CA 0.301 62.629 62.300 0.047 0.000 1.115 150 V CB 0.908 32.786 31.823 0.091 0.000 0.934 150 V HN 0.954 nan 8.190 nan 0.000 0.485 151 E N 4.010 124.228 120.200 0.030 0.000 2.094 151 E HA 0.013 4.363 4.350 0.000 0.000 0.193 151 E C 1.736 178.353 176.600 0.028 0.000 0.950 151 E CA 0.593 57.001 56.400 0.014 0.000 0.842 151 E CB 0.296 30.007 29.700 0.019 0.000 0.816 151 E HN 0.690 nan 8.360 nan 0.000 0.465 152 K N -0.810 119.618 120.400 0.047 0.000 2.485 152 K HA 0.280 4.600 4.320 0.000 0.000 0.200 152 K C -0.315 176.311 176.600 0.044 0.000 1.352 152 K CA -0.065 56.244 56.287 0.036 0.000 0.953 152 K CB 1.156 33.673 32.500 0.028 0.000 1.387 152 K HN 0.145 nan 8.250 nan 0.000 0.512 153 L N 1.267 122.526 121.223 0.060 0.000 2.737 153 L HA 0.482 4.822 4.340 0.000 0.000 0.261 153 L C -1.447 175.459 176.870 0.061 0.000 0.949 153 L CA -0.655 54.216 54.840 0.052 0.000 0.952 153 L CB 1.712 43.789 42.059 0.029 0.000 1.337 153 L HN 0.286 nan 8.230 nan 0.000 0.430 154 G N 1.897 110.743 108.800 0.076 0.000 2.630 154 G HA2 0.659 4.619 3.960 0.000 0.000 0.296 154 G HA3 0.659 4.619 3.960 0.000 0.000 0.296 154 G C -1.871 172.990 174.900 -0.066 0.000 1.285 154 G CA -0.608 44.483 45.100 -0.014 0.000 0.958 154 G HN 0.617 nan 8.290 nan 0.000 0.479 155 C N 0.231 119.400 119.300 -0.218 0.000 2.609 155 C HA 0.871 5.331 4.460 0.000 0.000 0.313 155 C C 0.173 175.109 174.990 -0.090 0.000 1.175 155 C CA -0.053 58.922 59.018 -0.073 0.000 1.434 155 C CB 0.286 28.012 27.740 -0.024 0.000 2.005 155 C HN 1.186 nan 8.230 nan 0.000 0.471 156 A N 4.656 127.511 122.820 0.058 0.000 2.330 156 A HA 0.884 5.204 4.320 0.000 0.000 0.327 156 A C -1.190 176.528 177.584 0.224 0.000 1.155 156 A CA -0.363 51.737 52.037 0.105 0.000 0.803 156 A CB 0.793 19.854 19.000 0.102 0.000 1.208 156 A HN 1.315 nan 8.150 nan 0.000 0.477 157 F N 1.837 121.807 119.950 0.033 0.000 2.581 157 F HA 0.698 5.225 4.527 0.000 0.000 0.311 157 F C -0.385 175.442 175.800 0.045 0.000 1.113 157 F CA -0.233 57.800 58.000 0.054 0.000 0.935 157 F CB 1.760 40.745 39.000 -0.024 0.000 1.232 157 F HN 0.867 nan 8.300 nan 0.000 0.445 158 A N 4.096 126.499 122.820 -0.694 0.000 2.449 158 A HA 1.008 5.328 4.320 0.000 0.000 0.302 158 A C -1.651 175.502 177.584 -0.719 0.000 1.048 158 A CA -0.054 51.669 52.037 -0.524 0.000 0.708 158 A CB 1.388 20.276 19.000 -0.187 0.000 1.274 158 A HN 1.757 nan 8.150 nan 0.000 0.410 159 A N 0.344 122.897 122.820 -0.446 0.000 2.602 159 A HA 0.925 5.245 4.320 0.000 0.000 0.290 159 A C -0.633 176.923 177.584 -0.046 0.000 1.114 159 A CA -0.017 51.885 52.037 -0.225 0.000 0.683 159 A CB 1.179 20.071 19.000 -0.180 0.000 1.281 159 A HN 2.478 nan 8.150 nan 0.000 0.416 160 A N 0.423 123.256 122.820 0.022 0.000 2.323 160 A HA 0.728 5.048 4.320 0.000 0.000 0.305 160 A C 0.027 177.655 177.584 0.074 0.000 1.275 160 A CA 0.232 52.292 52.037 0.039 0.000 0.804 160 A CB 0.202 19.222 19.000 0.032 0.000 1.152 160 A HN 2.262 nan 8.150 nan 0.000 0.487 161 A N 2.846 125.710 122.820 0.073 0.000 2.276 161 A HA 0.638 4.958 4.320 0.000 0.000 0.300 161 A C -0.530 177.109 177.584 0.093 0.000 1.235 161 A CA -0.296 51.792 52.037 0.086 0.000 0.867 161 A CB -0.044 18.988 19.000 0.053 0.000 1.137 161 A HN 0.705 nan 8.150 nan 0.000 0.527 162 L N 3.109 124.400 121.223 0.112 0.000 2.292 162 L HA 0.492 4.832 4.340 0.000 0.000 0.284 162 L C 0.211 177.203 176.870 0.203 0.000 1.065 162 L CA 0.325 55.218 54.840 0.089 0.000 0.806 162 L CB 0.492 42.571 42.059 0.033 0.000 1.175 162 L HN 0.891 nan 8.230 nan 0.000 0.431 163 W N 2.649 123.806 121.300 -0.239 0.000 3.689 163 W HA 0.430 5.090 4.660 0.000 0.000 0.381 163 W C -1.542 174.642 176.519 -0.558 0.000 1.098 163 W CA -0.682 56.489 57.345 -0.290 0.000 1.068 163 W CB 1.539 30.978 29.460 -0.034 0.000 1.581 163 W HN 0.184 nan 8.180 nan 0.000 0.618 164 Y N 2.131 122.115 120.300 -0.526 0.000 2.442 164 Y HA 0.315 4.865 4.550 0.000 0.000 0.344 164 Y C 0.406 176.203 175.900 -0.173 0.000 0.976 164 Y CA -0.992 56.862 58.100 -0.409 0.000 1.040 164 Y CB 1.883 39.959 38.460 -0.640 0.000 1.228 164 Y HN -0.033 nan 8.280 nan 0.000 0.451 165 K N 0.000 120.437 120.400 0.061 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.330 56.287 0.072 0.000 0.838 165 K CB 0.000 32.530 32.500 0.049 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543