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 1unk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 2.039 122.234 120.200 -0.009 0.000 2.171 2 E HA 0.375 nan 4.350 nan 0.000 0.271 2 E C -1.715 174.877 176.600 -0.013 0.000 0.916 2 E CA -0.609 55.783 56.400 -0.014 0.000 0.774 2 E CB 1.684 31.371 29.700 -0.022 0.000 1.128 2 E HN -0.000 8.354 8.360 -0.010 0.000 0.403 3 L N 3.651 124.869 121.223 -0.007 0.000 2.307 3 L HA 0.214 nan 4.340 nan 0.000 0.282 3 L C -0.068 176.802 176.870 -0.001 0.000 1.051 3 L CA -0.762 54.083 54.840 0.009 0.000 0.804 3 L CB 0.794 42.865 42.059 0.019 0.000 1.197 3 L HN 0.362 8.586 8.230 -0.009 0.000 0.431 4 K N 2.757 123.179 120.400 0.037 0.000 2.621 4 K HA 0.212 nan 4.320 nan 0.000 0.233 4 K C -1.057 175.664 176.600 0.202 0.000 0.972 4 K CA -0.025 56.274 56.287 0.021 0.000 0.988 4 K CB 0.733 33.126 32.500 -0.179 0.000 1.187 4 K HN 0.381 8.677 8.250 0.077 0.000 0.471 5 N N 3.289 122.063 118.700 0.123 0.000 2.214 5 N HA 0.126 nan 4.740 nan 0.000 0.214 5 N C -1.309 174.250 175.510 0.082 0.000 1.132 5 N CA 0.199 53.324 53.050 0.125 0.000 0.856 5 N CB 1.399 39.931 38.487 0.076 0.000 1.020 5 N HN 0.075 8.640 8.380 0.062 -0.147 0.509 6 S N -2.657 113.095 115.700 0.087 0.000 2.547 6 S HA 0.221 nan 4.470 nan 0.000 0.270 6 S C -0.525 174.120 174.600 0.076 0.000 1.150 6 S CA -1.398 56.824 58.200 0.037 0.000 0.850 6 S CB 2.066 65.268 63.200 0.003 0.000 1.118 6 S HN -0.763 7.654 8.310 0.112 -0.040 0.461 7 I N 3.240 123.787 120.570 -0.038 0.000 2.454 7 I HA -0.289 nan 4.170 nan 0.000 0.254 7 I C 0.873 176.980 176.117 -0.016 0.000 1.156 7 I CA 1.958 63.184 61.300 -0.124 0.000 1.433 7 I CB 0.112 37.833 38.000 -0.465 0.000 1.082 7 I HN 1.054 9.208 8.210 -0.093 0.000 0.432 8 S N -0.685 115.000 115.700 -0.026 0.000 2.555 8 S HA -0.237 nan 4.470 nan 0.000 0.230 8 S C 0.743 175.374 174.600 0.053 0.000 0.978 8 S CA 2.629 60.835 58.200 0.009 0.000 0.934 8 S CB -0.605 62.583 63.200 -0.020 0.000 0.766 8 S HN -0.318 7.938 8.310 -0.046 0.027 0.533 9 D N -1.382 119.048 120.400 0.049 0.000 2.347 9 D HA 0.093 nan 4.640 nan 0.000 0.213 9 D C -0.971 175.279 176.300 -0.083 0.000 0.985 9 D CA 1.418 55.386 54.000 -0.053 0.000 0.879 9 D CB 1.042 41.750 40.800 -0.153 0.000 0.919 9 D HN -0.465 7.765 8.370 0.076 0.185 0.526 10 Y N -2.209 118.184 120.300 0.155 0.000 2.429 10 Y HA 0.161 nan 4.550 nan 0.000 0.342 10 Y C -0.481 175.566 175.900 0.246 0.000 1.004 10 Y CA -1.243 56.992 58.100 0.225 0.000 1.075 10 Y CB 3.031 41.701 38.460 0.349 0.000 1.214 10 Y HN -0.374 7.946 8.280 0.350 0.170 0.455 11 T N -1.563 113.179 114.554 0.313 0.000 2.816 11 T HA 0.261 nan 4.350 nan 0.000 0.282 11 T C 1.002 175.673 174.700 -0.048 0.000 0.993 11 T CA -1.927 60.266 62.100 0.156 0.000 0.994 11 T CB 1.476 70.396 68.868 0.086 0.000 1.025 11 T HN 0.039 8.695 8.240 0.302 -0.235 0.529 12 E N 1.991 122.000 120.200 -0.318 0.000 2.110 12 E HA -0.435 nan 4.350 nan 0.000 0.193 12 E C 1.675 178.106 176.600 -0.282 0.000 0.988 12 E CA 3.729 59.707 56.400 -0.703 0.000 0.804 12 E CB -0.289 29.126 29.700 -0.474 0.000 0.745 12 E HN 0.707 8.867 8.360 -0.155 0.107 0.458 13 A N -0.916 121.838 122.820 -0.110 0.000 1.877 13 A HA -0.285 nan 4.320 nan 0.000 0.216 13 A C 2.163 179.759 177.584 0.021 0.000 1.186 13 A CA 3.193 55.209 52.037 -0.034 0.000 0.620 13 A CB -0.843 18.152 19.000 -0.008 0.000 0.822 13 A HN -0.538 7.544 8.150 -0.093 0.012 0.443 14 E N -0.844 119.414 120.200 0.097 0.000 2.110 14 E HA -0.370 nan 4.350 nan 0.000 0.193 14 E C 2.496 179.212 176.600 0.193 0.000 0.988 14 E CA 2.618 59.141 56.400 0.204 0.000 0.804 14 E CB -0.133 29.793 29.700 0.377 0.000 0.745 14 E HN -0.636 7.779 8.360 0.092 0.000 0.458 15 F N 0.346 120.259 119.950 -0.061 0.000 2.186 15 F HA -0.264 nan 4.527 nan 0.000 0.299 15 F C 1.773 177.508 175.800 -0.109 0.000 1.090 15 F CA 3.645 61.542 58.000 -0.172 0.000 1.307 15 F CB 0.219 39.102 39.000 -0.195 0.000 1.019 15 F HN -0.297 8.029 8.300 0.183 0.084 0.489 16 V N -0.323 119.569 119.914 -0.035 0.000 2.407 16 V HA -0.549 nan 4.120 nan 0.000 0.248 16 V C 2.003 178.037 176.094 -0.100 0.000 1.055 16 V CA 4.243 66.499 62.300 -0.074 0.000 1.049 16 V CB -0.956 30.836 31.823 -0.053 0.000 0.662 16 V HN 0.144 8.247 8.190 -0.021 0.074 0.455 17 Q N -0.400 119.361 119.800 -0.066 0.000 2.050 17 Q HA -0.303 nan 4.340 nan 0.000 0.202 17 Q C 2.136 178.081 176.000 -0.092 0.000 0.980 17 Q CA 2.629 58.401 55.803 -0.051 0.000 0.840 17 Q CB -0.481 28.258 28.738 0.002 0.000 0.898 17 Q HN -0.328 7.914 8.270 -0.033 0.008 0.424 18 L N -0.086 121.048 121.223 -0.148 0.000 2.042 18 L HA -0.335 nan 4.340 nan 0.000 0.210 18 L C 1.952 178.669 176.870 -0.256 0.000 1.076 18 L CA 3.405 58.115 54.840 -0.218 0.000 0.749 18 L CB -0.154 41.631 42.059 -0.457 0.000 0.893 18 L HN -0.278 7.789 8.230 -0.142 0.078 0.432 19 L N -2.376 118.660 121.223 -0.312 0.000 2.141 19 L HA -0.357 nan 4.340 nan 0.000 0.209 19 L C 2.530 179.283 176.870 -0.194 0.000 1.094 19 L CA 2.555 57.233 54.840 -0.270 0.000 0.763 19 L CB -1.561 40.359 42.059 -0.233 0.000 0.908 19 L HN -0.129 7.812 8.230 -0.349 0.080 0.437 20 K N -0.318 119.995 120.400 -0.146 0.000 2.097 20 K HA -0.376 nan 4.320 nan 0.000 0.205 20 K C 2.484 179.025 176.600 -0.099 0.000 1.050 20 K CA 3.850 60.072 56.287 -0.107 0.000 0.938 20 K CB -0.316 32.137 32.500 -0.077 0.000 0.718 20 K HN -0.170 7.882 8.250 -0.144 0.112 0.442 21 E N -0.531 119.611 120.200 -0.097 0.000 2.072 21 E HA -0.246 nan 4.350 nan 0.000 0.191 21 E C 2.503 179.049 176.600 -0.091 0.000 0.985 21 E CA 2.597 58.952 56.400 -0.076 0.000 0.801 21 E CB -0.361 29.305 29.700 -0.058 0.000 0.750 21 E HN -0.488 7.714 8.360 -0.105 0.095 0.452 22 I N 0.311 120.804 120.570 -0.129 0.000 2.208 22 I HA -0.539 nan 4.170 nan 0.000 0.245 22 I C 1.787 177.811 176.117 -0.154 0.000 1.097 22 I CA 4.330 65.538 61.300 -0.154 0.000 1.363 22 I CB -0.162 37.689 38.000 -0.248 0.000 1.051 22 I HN -0.117 8.004 8.210 -0.148 0.000 0.413 23 E N -0.242 119.861 120.200 -0.161 0.000 2.077 23 E HA -0.424 nan 4.350 nan 0.000 0.193 23 E C 2.332 178.875 176.600 -0.095 0.000 0.989 23 E CA 3.377 59.691 56.400 -0.144 0.000 0.800 23 E CB -0.262 29.357 29.700 -0.134 0.000 0.746 23 E HN -0.065 8.107 8.360 -0.166 0.089 0.452 24 K N -1.697 118.656 120.400 -0.078 0.000 2.002 24 K HA -0.284 nan 4.320 nan 0.000 0.209 24 K C 3.168 179.740 176.600 -0.045 0.000 1.048 24 K CA 3.101 59.355 56.287 -0.055 0.000 0.930 24 K CB -0.000 32.472 32.500 -0.047 0.000 0.714 24 K HN -0.455 7.673 8.250 -0.085 0.071 0.438 25 E N -1.447 118.724 120.200 -0.047 0.000 2.204 25 E HA -0.257 nan 4.350 nan 0.000 0.195 25 E C 2.799 179.385 176.600 -0.024 0.000 0.990 25 E CA 2.173 58.553 56.400 -0.033 0.000 0.821 25 E CB -0.797 28.884 29.700 -0.030 0.000 0.750 25 E HN 0.123 8.449 8.360 -0.058 0.000 0.477 26 N N -0.826 117.853 118.700 -0.035 0.000 2.309 26 N HA -0.148 nan 4.740 nan 0.000 0.182 26 N C 1.456 176.965 175.510 -0.002 0.000 1.018 26 N CA 2.482 55.528 53.050 -0.007 0.000 0.876 26 N CB 0.524 38.996 38.487 -0.025 0.000 0.972 26 N HN -0.010 8.210 8.380 -0.059 0.125 0.434 27 V N -7.838 112.065 119.914 -0.018 0.000 3.621 27 V HA 0.309 nan 4.120 nan 0.000 0.285 27 V C 0.226 176.311 176.094 -0.014 0.000 1.346 27 V CA -1.156 61.135 62.300 -0.015 0.000 1.104 27 V CB -0.901 30.910 31.823 -0.021 0.000 0.913 27 V HN -0.531 7.513 8.190 -0.029 0.128 0.432 28 A N 1.690 124.501 122.820 -0.014 0.000 2.406 28 A HA -0.012 nan 4.320 nan 0.000 0.243 28 A C -0.134 177.444 177.584 -0.010 0.000 1.082 28 A CA 0.193 52.222 52.037 -0.013 0.000 0.786 28 A CB 0.585 19.577 19.000 -0.013 0.000 1.029 28 A HN -0.398 7.560 8.150 -0.016 0.183 0.495 29 A N 0.703 123.517 122.820 -0.009 0.000 2.121 29 A HA -0.100 nan 4.320 nan 0.000 0.218 29 A C -0.392 177.188 177.584 -0.007 0.000 1.154 29 A CA 1.540 53.572 52.037 -0.008 0.000 0.679 29 A CB 0.081 19.076 19.000 -0.007 0.000 0.795 29 A HN 0.429 8.573 8.150 -0.010 0.000 0.458 30 T N -5.485 109.065 114.554 -0.006 0.000 2.885 30 T HA 0.235 nan 4.350 nan 0.000 0.285 30 T C -0.454 174.243 174.700 -0.004 0.000 1.019 30 T CA -1.227 60.870 62.100 -0.005 0.000 1.010 30 T CB 2.079 70.945 68.868 -0.004 0.000 1.022 30 T HN -0.471 7.729 8.240 -0.007 0.036 0.466 31 D N 0.201 120.600 120.400 -0.002 0.000 2.398 31 D HA 0.210 nan 4.640 nan 0.000 0.210 31 D C 0.371 176.673 176.300 0.004 0.000 1.094 31 D CA 0.427 54.427 54.000 0.001 0.000 0.839 31 D CB 0.420 41.220 40.800 -0.000 0.000 0.963 31 D HN 0.286 8.655 8.370 -0.002 0.000 0.506 32 D N 0.274 120.675 120.400 0.003 0.000 2.092 32 D HA -0.250 nan 4.640 nan 0.000 0.193 32 D C 2.160 178.464 176.300 0.007 0.000 0.994 32 D CA 3.168 57.171 54.000 0.005 0.000 0.828 32 D CB -0.523 40.279 40.800 0.003 0.000 0.963 32 D HN 0.373 8.689 8.370 0.001 0.054 0.450 33 V N -0.329 119.587 119.914 0.003 0.000 2.358 33 V HA -0.225 nan 4.120 nan 0.000 0.246 33 V C 2.054 178.152 176.094 0.007 0.000 1.047 33 V CA 2.980 65.281 62.300 0.003 0.000 1.035 33 V CB -0.526 31.295 31.823 -0.004 0.000 0.658 33 V HN 0.070 8.261 8.190 0.001 0.000 0.452 34 L N -0.170 121.056 121.223 0.004 0.000 2.013 34 L HA -0.472 nan 4.340 nan 0.000 0.212 34 L C 1.262 178.148 176.870 0.025 0.000 1.073 34 L CA 3.316 58.160 54.840 0.008 0.000 0.753 34 L CB -0.611 41.454 42.059 0.010 0.000 0.890 34 L HN -0.257 7.974 8.230 0.002 0.000 0.432 35 D N -2.026 118.391 120.400 0.028 0.000 2.178 35 D HA -0.218 nan 4.640 nan 0.000 0.202 35 D C 2.770 179.103 176.300 0.054 0.000 0.974 35 D CA 3.503 57.527 54.000 0.040 0.000 0.841 35 D CB -0.414 40.404 40.800 0.030 0.000 0.953 35 D HN -0.256 8.120 8.370 0.020 0.005 0.478 36 V N 0.514 120.455 119.914 0.045 0.000 2.379 36 V HA -0.287 nan 4.120 nan 0.000 0.245 36 V C 1.891 178.038 176.094 0.087 0.000 1.044 36 V CA 3.609 65.942 62.300 0.055 0.000 1.036 36 V CB -0.460 31.381 31.823 0.029 0.000 0.664 36 V HN -0.593 7.505 8.190 0.032 0.111 0.453 37 L N -1.797 119.469 121.223 0.072 0.000 2.093 37 L HA -0.388 nan 4.340 nan 0.000 0.208 37 L C 2.015 178.978 176.870 0.154 0.000 1.085 37 L CA 3.282 58.185 54.840 0.104 0.000 0.755 37 L CB -0.713 41.369 42.059 0.037 0.000 0.904 37 L HN -0.251 8.005 8.230 0.044 0.000 0.435 38 L N -1.909 119.379 121.223 0.109 0.000 2.056 38 L HA -0.470 nan 4.340 nan 0.000 0.207 38 L C 1.941 178.941 176.870 0.216 0.000 1.078 38 L CA 3.470 58.391 54.840 0.135 0.000 0.749 38 L CB -0.654 41.462 42.059 0.095 0.000 0.901 38 L HN 0.470 8.746 8.230 0.076 0.000 0.433 39 E N -0.681 119.625 120.200 0.177 0.000 2.077 39 E HA -0.459 nan 4.350 nan 0.000 0.193 39 E C 1.951 178.683 176.600 0.220 0.000 0.989 39 E CA 3.177 59.680 56.400 0.172 0.000 0.800 39 E CB -0.244 29.535 29.700 0.131 0.000 0.746 39 E HN -0.542 7.904 8.360 0.143 0.000 0.452 40 H N 0.777 119.932 119.070 0.141 0.000 2.293 40 H HA -0.300 nan 4.556 nan 0.000 0.300 40 H C 1.806 177.246 175.328 0.187 0.000 1.082 40 H CA 3.028 59.169 56.048 0.154 0.000 1.308 40 H CB 0.571 30.427 29.762 0.156 0.000 1.375 40 H HN -0.682 7.785 8.280 0.312 0.000 0.495 41 F N -0.093 119.905 119.950 0.079 0.000 2.043 41 F HA -0.553 nan 4.527 nan 0.000 0.297 41 F C 2.053 177.880 175.800 0.045 0.000 1.118 41 F CA 4.118 62.143 58.000 0.042 0.000 1.202 41 F CB -0.216 38.787 39.000 0.005 0.000 0.965 41 F HN 0.135 8.687 8.300 0.419 0.000 0.482 42 V N -1.425 118.567 119.914 0.130 0.000 2.287 42 V HA -0.585 nan 4.120 nan 0.000 0.248 42 V C 1.702 177.743 176.094 -0.089 0.000 1.053 42 V CA 4.530 66.831 62.300 0.001 0.000 1.027 42 V CB -1.107 30.791 31.823 0.125 0.000 0.646 42 V HN -0.147 8.259 8.190 0.359 0.000 0.447 43 K N -0.118 120.261 120.400 -0.035 0.000 2.097 43 K HA -0.245 nan 4.320 nan 0.000 0.205 43 K C 1.718 178.256 176.600 -0.103 0.000 1.050 43 K CA 2.858 59.123 56.287 -0.037 0.000 0.938 43 K CB -0.422 32.099 32.500 0.035 0.000 0.718 43 K HN -0.340 7.927 8.250 0.027 0.000 0.442 44 I N -7.613 112.841 120.570 -0.193 0.000 2.584 44 I HA -0.075 nan 4.170 nan 0.000 0.255 44 I C 0.994 176.955 176.117 -0.259 0.000 1.145 44 I CA 1.713 62.889 61.300 -0.207 0.000 1.462 44 I CB 0.096 37.958 38.000 -0.230 0.000 1.102 44 I HN -0.129 7.940 8.210 -0.234 0.000 0.433 45 T N -5.446 108.905 114.554 -0.338 0.000 2.851 45 T HA -0.129 nan 4.350 nan 0.000 0.262 45 T C 1.209 175.791 174.700 -0.198 0.000 1.043 45 T CA 1.832 63.719 62.100 -0.355 0.000 1.140 45 T CB 0.706 69.255 68.868 -0.532 0.000 0.872 45 T HN -0.214 7.802 8.240 -0.374 0.000 0.446 46 E N -3.737 116.358 120.200 -0.174 0.000 3.801 46 E HA -0.505 nan 4.350 nan 0.000 0.319 46 E C -0.761 175.686 176.600 -0.254 0.000 0.784 46 E CA 1.491 57.822 56.400 -0.115 0.000 1.183 46 E CB -1.990 27.702 29.700 -0.013 0.000 1.601 46 E HN -0.119 8.123 8.360 -0.196 0.000 0.441 47 H N 2.861 121.646 119.070 -0.476 0.000 2.886 47 H HA 0.058 nan 4.556 nan 0.000 0.329 47 H C 0.012 175.021 175.328 -0.532 0.000 1.044 47 H CA -1.016 54.529 56.048 -0.838 0.000 1.456 47 H CB 0.677 30.060 29.762 -0.631 0.000 1.464 47 H HN -0.686 7.394 8.280 -0.218 0.068 0.573 48 P HA -0.176 nan 4.420 nan 0.000 0.220 48 P C -0.073 177.208 177.300 -0.032 0.000 1.148 48 P CA 1.622 64.610 63.100 -0.187 0.000 0.803 48 P CB 0.188 31.792 31.700 -0.161 0.000 0.782 49 D N -1.608 118.839 120.400 0.078 0.000 2.269 49 D HA 0.013 nan 4.640 nan 0.000 0.208 49 D C 0.835 177.193 176.300 0.096 0.000 0.963 49 D CA 0.947 55.004 54.000 0.094 0.000 0.864 49 D CB 0.726 41.579 40.800 0.089 0.000 0.936 49 D HN -0.136 8.339 8.370 0.216 0.025 0.505 50 G N -0.465 108.393 108.800 0.098 0.000 2.622 50 G HA2 -0.492 nan 3.960 nan 0.000 0.307 50 G HA3 -0.492 nan 3.960 nan 0.000 0.307 50 G C 0.957 176.036 174.900 0.297 0.000 1.226 50 G CA 1.702 46.905 45.100 0.172 0.000 0.997 50 G HN -0.440 7.739 8.290 0.070 0.153 0.551 51 T N -0.203 114.505 114.554 0.257 0.000 3.072 51 T HA -0.114 nan 4.350 nan 0.000 0.266 51 T C 1.677 176.476 174.700 0.166 0.000 1.127 51 T CA 2.257 64.463 62.100 0.177 0.000 1.107 51 T CB -0.831 68.172 68.868 0.225 0.000 0.910 51 T HN 0.244 8.615 8.240 0.219 0.000 0.513 52 D N 2.978 123.509 120.400 0.219 0.000 2.221 52 D HA -0.200 nan 4.640 nan 0.000 0.204 52 D C 1.898 178.278 176.300 0.134 0.000 0.982 52 D CA 3.062 57.240 54.000 0.297 0.000 0.857 52 D CB -0.795 40.166 40.800 0.269 0.000 0.934 52 D HN -0.277 8.171 8.370 0.205 0.045 0.475 53 L N -1.710 119.529 121.223 0.027 0.000 2.141 53 L HA -0.304 nan 4.340 nan 0.000 0.209 53 L C 1.886 178.665 176.870 -0.151 0.000 1.094 53 L CA 2.759 57.568 54.840 -0.050 0.000 0.763 53 L CB -0.085 41.951 42.059 -0.038 0.000 0.908 53 L HN -0.749 7.479 8.230 0.062 0.038 0.437 54 I N -2.105 118.275 120.570 -0.317 0.000 2.400 54 I HA -0.414 nan 4.170 nan 0.000 0.248 54 I C 1.376 177.136 176.117 -0.596 0.000 1.109 54 I CA 3.152 64.116 61.300 -0.560 0.000 1.425 54 I CB 0.376 37.827 38.000 -0.915 0.000 1.094 54 I HN -0.467 7.445 8.210 -0.274 0.134 0.425 55 Y N -4.663 115.431 120.300 -0.342 0.000 2.476 55 Y HA -0.169 nan 4.550 nan 0.000 0.283 55 Y C 0.490 175.973 175.900 -0.695 0.000 1.109 55 Y CA 2.438 60.186 58.100 -0.587 0.000 1.246 55 Y CB 1.037 38.962 38.460 -0.891 0.000 1.068 55 Y HN -0.734 7.354 8.280 -0.321 0.000 0.552 56 Y N -2.785 117.566 120.300 0.086 0.000 2.748 56 Y HA 0.354 nan 4.550 nan 0.000 0.359 56 Y C -2.250 173.658 175.900 0.013 0.000 1.030 56 Y CA -3.337 54.792 58.100 0.049 0.000 1.169 56 Y CB -0.948 37.544 38.460 0.053 0.000 1.127 56 Y HN -0.152 7.991 8.280 -0.034 0.117 0.644 57 P HA -0.001 nan 4.420 nan 0.000 0.271 57 P C -1.121 176.221 177.300 0.070 0.000 1.216 57 P CA -0.214 62.915 63.100 0.048 0.000 0.776 57 P CB 0.384 32.090 31.700 0.010 0.000 0.881 58 S N 4.315 120.050 115.700 0.059 0.000 2.572 58 S HA -0.196 nan 4.470 nan 0.000 0.262 58 S C 1.257 175.886 174.600 0.048 0.000 1.375 58 S CA -0.091 58.144 58.200 0.058 0.000 0.996 58 S CB 0.923 64.157 63.200 0.057 0.000 0.892 58 S HN 0.069 8.409 8.310 0.049 0.000 0.562 59 D N 0.818 121.244 120.400 0.044 0.000 2.219 59 D HA -0.147 nan 4.640 nan 0.000 0.205 59 D C 0.681 177.000 176.300 0.031 0.000 0.970 59 D CA 2.745 56.766 54.000 0.036 0.000 0.851 59 D CB -0.155 40.664 40.800 0.032 0.000 0.943 59 D HN 0.563 8.960 8.370 0.045 0.000 0.488 60 N N -3.497 115.223 118.700 0.033 0.000 2.282 60 N HA 0.076 nan 4.740 nan 0.000 0.185 60 N C -0.631 174.896 175.510 0.028 0.000 1.099 60 N CA -0.003 53.065 53.050 0.029 0.000 0.878 60 N CB 1.249 39.754 38.487 0.029 0.000 0.993 60 N HN -0.428 7.975 8.380 0.038 0.000 0.481 61 R N 0.465 120.984 120.500 0.032 0.000 2.500 61 R HA 0.128 nan 4.340 nan 0.000 0.277 61 R C -1.321 174.989 176.300 0.016 0.000 1.026 61 R CA -0.244 55.873 56.100 0.028 0.000 1.058 61 R CB 1.451 31.773 30.300 0.037 0.000 1.078 61 R HN -0.348 7.788 8.270 0.036 0.155 0.509 62 D N 1.136 121.541 120.400 0.008 0.000 2.312 62 D HA 0.004 nan 4.640 nan 0.000 0.248 62 D C -0.323 175.960 176.300 -0.029 0.000 1.086 62 D CA -1.097 52.898 54.000 -0.009 0.000 0.948 62 D CB 1.873 42.668 40.800 -0.009 0.000 1.162 62 D HN 0.148 8.526 8.370 0.013 0.000 0.446 63 D N -1.639 118.729 120.400 -0.052 0.000 2.525 63 D HA 0.044 nan 4.640 nan 0.000 0.229 63 D C -1.084 175.154 176.300 -0.103 0.000 1.202 63 D CA -0.872 53.071 54.000 -0.096 0.000 0.828 63 D CB -0.336 40.384 40.800 -0.133 0.000 1.008 63 D HN -0.195 8.147 8.370 -0.045 0.000 0.493 64 S N -1.193 114.466 115.700 -0.068 0.000 2.601 64 S HA 0.310 nan 4.470 nan 0.000 0.271 64 S C -0.730 173.831 174.600 -0.066 0.000 1.305 64 S CA -2.650 55.511 58.200 -0.065 0.000 1.022 64 S CB 1.243 64.419 63.200 -0.041 0.000 0.940 64 S HN -0.589 7.601 8.310 -0.048 0.091 0.525 65 P HA -0.209 nan 4.420 nan 0.000 0.215 65 P C 1.498 178.785 177.300 -0.022 0.000 1.153 65 P CA 2.816 65.875 63.100 -0.068 0.000 0.853 65 P CB -0.027 31.624 31.700 -0.082 0.000 0.788 66 E N -2.842 117.345 120.200 -0.021 0.000 2.077 66 E HA -0.255 nan 4.350 nan 0.000 0.193 66 E C 2.493 179.105 176.600 0.019 0.000 0.989 66 E CA 3.813 60.211 56.400 -0.004 0.000 0.800 66 E CB -0.942 28.752 29.700 -0.010 0.000 0.746 66 E HN 0.494 8.835 8.360 -0.032 0.000 0.452 67 G N -1.131 107.676 108.800 0.012 0.000 2.421 67 G HA2 -0.172 nan 3.960 nan 0.000 0.217 67 G HA3 -0.172 nan 3.960 nan 0.000 0.217 67 G C 1.175 176.104 174.900 0.048 0.000 1.143 67 G CA 1.629 46.745 45.100 0.026 0.000 0.784 67 G HN -0.499 7.701 8.290 -0.006 0.087 0.541 68 I N 1.962 122.556 120.570 0.041 0.000 2.315 68 I HA -0.461 nan 4.170 nan 0.000 0.248 68 I C 1.650 177.874 176.117 0.177 0.000 1.117 68 I CA 3.898 65.246 61.300 0.079 0.000 1.404 68 I CB -0.036 37.990 38.000 0.042 0.000 1.071 68 I HN -0.164 8.053 8.210 0.012 0.000 0.419 69 V N 0.787 120.810 119.914 0.183 0.000 2.427 69 V HA -0.462 nan 4.120 nan 0.000 0.248 69 V C 2.088 178.323 176.094 0.234 0.000 1.051 69 V CA 4.880 67.332 62.300 0.254 0.000 1.048 69 V CB -1.145 30.762 31.823 0.140 0.000 0.666 69 V HN -0.158 8.092 8.190 0.119 0.012 0.456 70 K N -1.371 119.119 120.400 0.151 0.000 2.097 70 K HA -0.299 nan 4.320 nan 0.000 0.206 70 K C 2.365 179.064 176.600 0.165 0.000 1.049 70 K CA 2.690 59.061 56.287 0.140 0.000 0.933 70 K CB -0.867 31.687 32.500 0.091 0.000 0.717 70 K HN -0.214 8.103 8.250 0.112 0.000 0.442 71 E N 0.067 120.362 120.200 0.158 0.000 2.106 71 E HA -0.224 nan 4.350 nan 0.000 0.192 71 E C 2.462 179.218 176.600 0.261 0.000 0.984 71 E CA 2.878 59.383 56.400 0.175 0.000 0.806 71 E CB -0.438 29.325 29.700 0.106 0.000 0.750 71 E HN -0.426 8.015 8.360 0.135 0.000 0.458 72 I N -0.073 120.649 120.570 0.253 0.000 2.252 72 I HA -0.398 nan 4.170 nan 0.000 0.245 72 I C 1.796 178.067 176.117 0.256 0.000 1.102 72 I CA 1.790 63.264 61.300 0.289 0.000 1.385 72 I CB -1.108 37.017 38.000 0.209 0.000 1.064 72 I HN -0.258 8.092 8.210 0.233 0.000 0.414 73 K N 0.487 121.045 120.400 0.264 0.000 2.020 73 K HA -0.473 nan 4.320 nan 0.000 0.212 73 K C 2.229 178.910 176.600 0.135 0.000 1.050 73 K CA 4.112 60.526 56.287 0.213 0.000 0.929 73 K CB -0.180 32.499 32.500 0.299 0.000 0.714 73 K HN 0.091 8.535 8.250 0.322 0.000 0.443 74 E N -1.839 118.455 120.200 0.158 0.000 2.072 74 E HA -0.352 nan 4.350 nan 0.000 0.191 74 E C 2.209 178.866 176.600 0.095 0.000 0.985 74 E CA 2.614 59.080 56.400 0.111 0.000 0.801 74 E CB -0.295 29.480 29.700 0.124 0.000 0.750 74 E HN -0.355 8.116 8.360 0.184 0.000 0.452 75 W N 0.701 122.039 121.300 0.064 0.000 2.333 75 W HA -0.426 nan 4.660 nan 0.000 0.316 75 W C 1.864 178.352 176.519 -0.052 0.000 1.215 75 W CA 4.383 61.743 57.345 0.025 0.000 1.278 75 W CB 0.097 29.616 29.460 0.099 0.000 1.154 75 W HN -0.167 8.239 8.180 0.377 0.000 0.486 76 R N -3.053 117.439 120.500 -0.013 0.000 2.081 76 R HA -0.509 nan 4.340 nan 0.000 0.235 76 R C 2.322 178.452 176.300 -0.283 0.000 1.131 76 R CA 3.480 59.449 56.100 -0.218 0.000 0.960 76 R CB -0.347 29.912 30.300 -0.069 0.000 0.856 76 R HN -0.081 8.322 8.270 0.222 0.000 0.436 77 A N -0.977 121.741 122.820 -0.171 0.000 1.877 77 A HA -0.168 nan 4.320 nan 0.000 0.216 77 A C 2.289 179.760 177.584 -0.189 0.000 1.186 77 A CA 2.802 54.754 52.037 -0.140 0.000 0.620 77 A CB -0.965 17.994 19.000 -0.068 0.000 0.822 77 A HN -0.270 7.812 8.150 -0.096 0.010 0.443 78 A N -2.008 120.675 122.820 -0.229 0.000 2.019 78 A HA -0.230 nan 4.320 nan 0.000 0.219 78 A C 1.306 178.689 177.584 -0.335 0.000 1.164 78 A CA 2.451 54.341 52.037 -0.245 0.000 0.644 78 A CB -0.378 18.482 19.000 -0.233 0.000 0.805 78 A HN 0.170 8.196 8.150 -0.207 0.000 0.449 79 N N -4.035 114.357 118.700 -0.514 0.000 2.235 79 N HA 0.076 nan 4.740 nan 0.000 0.209 79 N C -0.226 175.076 175.510 -0.347 0.000 1.122 79 N CA -0.204 52.525 53.050 -0.535 0.000 0.845 79 N CB 0.659 38.550 38.487 -0.993 0.000 1.004 79 N HN -0.662 7.216 8.380 -0.582 0.152 0.499 80 G N -0.560 108.085 108.800 -0.258 0.000 2.249 80 G HA2 -0.421 nan 3.960 nan 0.000 0.273 80 G HA3 -0.421 nan 3.960 nan 0.000 0.273 80 G C -0.586 174.218 174.900 -0.161 0.000 1.036 80 G CA 0.864 45.859 45.100 -0.175 0.000 0.824 80 G HN -0.380 7.579 8.290 -0.258 0.176 0.504 81 K N 0.191 120.475 120.400 -0.194 0.000 2.156 81 K HA 0.377 nan 4.320 nan 0.000 0.250 81 K C -2.276 174.244 176.600 -0.132 0.000 0.955 81 K CA -2.811 53.387 56.287 -0.149 0.000 0.855 81 K CB 1.099 33.511 32.500 -0.148 0.000 1.101 81 K HN -0.145 7.941 8.250 -0.244 0.018 0.434 82 P HA 0.001 nan 4.420 nan 0.000 0.269 82 P C -0.704 176.498 177.300 -0.163 0.000 1.215 82 P CA -0.110 62.925 63.100 -0.109 0.000 0.780 82 P CB 0.722 32.370 31.700 -0.087 0.000 0.898 83 G N -0.251 108.455 108.800 -0.156 0.000 2.971 83 G HA2 0.304 nan 3.960 nan 0.000 0.235 83 G HA3 0.304 nan 3.960 nan 0.000 0.235 83 G C -1.355 173.400 174.900 -0.241 0.000 1.351 83 G CA -1.546 43.399 45.100 -0.257 0.000 1.039 83 G HN -0.142 8.087 8.290 -0.101 0.000 0.563 84 F N -1.270 118.658 119.950 -0.037 0.000 2.545 84 F HA -0.109 nan 4.527 nan 0.000 0.348 84 F C 0.139 175.946 175.800 0.011 0.000 1.163 84 F CA 0.119 58.109 58.000 -0.015 0.000 1.331 84 F CB 0.623 39.621 39.000 -0.003 0.000 1.138 84 F HN -0.120 8.058 8.300 -0.204 0.000 0.602 85 K N 1.634 122.182 120.400 0.246 0.000 2.285 85 K HA -0.147 nan 4.320 nan 0.000 0.255 85 K C -0.059 176.619 176.600 0.131 0.000 1.000 85 K CA -0.174 56.199 56.287 0.143 0.000 0.887 85 K CB 1.035 33.610 32.500 0.125 0.000 0.997 85 K HN 0.332 8.680 8.250 0.315 0.091 0.510 86 Q N 0.988 120.837 119.800 0.082 0.000 2.364 86 Q HA -0.215 nan 4.340 nan 0.000 0.263 86 Q C 0.187 176.222 176.000 0.059 0.000 1.276 86 Q CA 1.169 57.011 55.803 0.064 0.000 0.923 86 Q CB -1.849 26.914 28.738 0.043 0.000 1.477 86 Q HN 0.344 8.653 8.270 0.066 0.000 0.484 87 G N 0.000 108.836 108.800 0.061 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 nan 3.960 nan 0.000 0.244 87 G CA 0.000 45.123 45.100 0.039 0.000 0.502 87 G HN 0.000 8.335 8.290 0.074 0.000 0.925