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 2vub_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYXX XXXYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.687 32.600 0.144 0.000 1.302 2 Q N 1.641 121.396 119.800 -0.075 0.000 2.315 2 Q HA 0.099 4.439 4.340 0.000 0.000 0.289 2 Q C -0.524 175.319 176.000 -0.261 0.000 1.044 2 Q CA 1.133 56.746 55.803 -0.317 0.000 0.920 2 Q CB 0.265 28.655 28.738 -0.580 0.000 1.214 2 Q HN 0.610 nan 8.270 nan 0.000 0.392 3 F N 0.266 120.243 119.950 0.045 0.000 2.794 3 F HA -0.256 4.271 4.527 0.000 0.000 0.335 3 F C -0.068 175.712 175.800 -0.034 0.000 0.653 3 F CA 0.751 58.754 58.000 0.005 0.000 1.266 3 F CB -1.293 37.705 39.000 -0.005 0.000 1.666 3 F HN 0.479 nan 8.300 nan 0.000 0.314 4 K N 0.954 121.395 120.400 0.068 0.000 2.118 4 K HA 0.715 5.035 4.320 0.000 0.000 0.267 4 K C 0.142 176.549 176.600 -0.321 0.000 0.991 4 K CA -0.563 55.617 56.287 -0.178 0.000 0.916 4 K CB 2.156 34.464 32.500 -0.321 0.000 1.041 4 K HN -0.080 nan 8.250 nan 0.000 0.455 5 V N 3.925 123.577 119.914 -0.438 0.000 2.435 5 V HA 0.364 4.484 4.120 0.000 0.000 0.290 5 V C -0.836 174.901 176.094 -0.594 0.000 1.030 5 V CA -0.674 61.405 62.300 -0.368 0.000 0.881 5 V CB 0.506 32.163 31.823 -0.276 0.000 0.983 5 V HN 0.559 nan 8.190 nan 0.000 0.445 6 Y N 1.251 121.404 120.300 -0.245 0.000 2.602 6 Y HA 0.574 5.124 4.550 0.000 0.000 0.342 6 Y C 0.606 176.107 175.900 -0.665 0.000 1.029 6 Y CA -0.773 57.133 58.100 -0.324 0.000 1.080 6 Y CB 1.994 40.380 38.460 -0.122 0.000 1.284 6 Y HN 0.473 nan 8.280 nan 0.000 0.485 7 T N 0.460 114.860 114.554 -0.258 0.000 2.918 7 T HA 0.316 4.666 4.350 0.000 0.000 0.283 7 T C -1.285 173.291 174.700 -0.208 0.000 1.001 7 T CA -0.161 61.753 62.100 -0.310 0.000 1.041 7 T CB 0.368 69.172 68.868 -0.107 0.000 1.028 7 T HN 0.430 nan 8.240 nan 0.000 0.511 15 R N 1.709 122.178 120.500 -0.052 0.000 2.340 15 R HA 0.564 4.904 4.340 0.000 0.000 0.300 15 R C -1.225 174.835 176.300 -0.400 0.000 1.069 15 R CA -0.596 55.427 56.100 -0.128 0.000 0.984 15 R CB 1.029 31.369 30.300 0.066 0.000 1.003 15 R HN 0.161 nan 8.270 nan 0.000 0.459 16 L N 4.307 125.233 121.223 -0.495 0.000 2.342 16 L HA 0.598 4.939 4.340 0.000 0.000 0.271 16 L C -0.876 175.733 176.870 -0.434 0.000 1.008 16 L CA -0.497 53.941 54.840 -0.670 0.000 0.818 16 L CB 1.507 43.031 42.059 -0.892 0.000 1.296 16 L HN 0.521 nan 8.230 nan 0.000 0.427 17 F N 0.785 120.607 119.950 -0.213 0.000 2.654 17 F HA 0.778 5.305 4.527 0.000 0.000 0.308 17 F C -1.191 174.576 175.800 -0.055 0.000 1.108 17 F CA -1.540 56.378 58.000 -0.137 0.000 0.957 17 F CB 0.732 39.648 39.000 -0.141 0.000 1.309 17 F HN 0.045 nan 8.300 nan 0.000 0.446 18 V N 1.773 121.858 119.914 0.284 0.000 2.394 18 V HA 0.302 4.423 4.120 0.000 0.000 0.282 18 V C -0.546 175.691 176.094 0.238 0.000 1.031 18 V CA -0.501 61.925 62.300 0.210 0.000 0.881 18 V CB 1.248 33.144 31.823 0.122 0.000 0.982 18 V HN 0.821 nan 8.190 nan 0.000 0.451 19 D N 3.806 124.369 120.400 0.272 0.000 2.343 19 D HA 0.168 4.808 4.640 0.000 0.000 0.255 19 D C 0.623 176.948 176.300 0.043 0.000 1.187 19 D CA -0.030 54.077 54.000 0.178 0.000 0.875 19 D CB 1.819 42.797 40.800 0.297 0.000 1.136 19 D HN 0.452 nan 8.370 nan 0.000 0.469 20 V N 1.471 121.379 119.914 -0.010 0.000 3.380 20 V HA 0.258 4.378 4.120 0.000 0.000 0.307 20 V C 0.604 176.624 176.094 -0.123 0.000 1.434 20 V CA -0.545 61.717 62.300 -0.065 0.000 1.075 20 V CB -0.544 31.308 31.823 0.049 0.000 0.954 20 V HN 0.499 nan 8.190 nan 0.000 0.444 21 Q N 1.492 121.225 119.800 -0.111 0.000 2.299 21 Q HA 0.426 4.766 4.340 0.000 0.000 0.246 21 Q C 0.484 176.400 176.000 -0.141 0.000 0.935 21 Q CA 0.036 55.778 55.803 -0.101 0.000 0.887 21 Q CB 1.404 30.098 28.738 -0.073 0.000 1.223 21 Q HN 0.620 nan 8.270 nan 0.000 0.439 22 S N 2.047 117.681 115.700 -0.110 0.000 2.568 22 S HA -0.037 4.433 4.470 0.000 0.000 0.282 22 S C 0.284 174.833 174.600 -0.085 0.000 1.338 22 S CA -0.252 57.885 58.200 -0.105 0.000 1.045 22 S CB 0.438 63.601 63.200 -0.062 0.000 0.873 22 S HN 0.722 nan 8.310 nan 0.000 0.516 23 D N 2.955 123.307 120.400 -0.079 0.000 2.347 23 D HA 0.029 4.670 4.640 0.000 0.000 0.215 23 D C 1.267 177.548 176.300 -0.031 0.000 0.976 23 D CA 0.544 54.515 54.000 -0.049 0.000 0.884 23 D CB 0.009 40.787 40.800 -0.036 0.000 0.915 23 D HN 0.469 nan 8.370 nan 0.000 0.526 24 I N 0.621 121.173 120.570 -0.030 0.000 3.419 24 I HA -0.031 4.140 4.170 0.000 0.000 0.286 24 I C 0.357 176.460 176.117 -0.023 0.000 1.268 24 I CA 0.234 61.521 61.300 -0.021 0.000 1.414 24 I CB 0.311 38.302 38.000 -0.015 0.000 1.074 24 I HN -0.155 nan 8.210 nan 0.000 0.457 25 I N 1.798 122.349 120.570 -0.031 0.000 2.306 25 I HA 0.202 4.372 4.170 0.000 0.000 0.288 25 I C -0.429 175.668 176.117 -0.032 0.000 1.036 25 I CA -0.379 60.903 61.300 -0.031 0.000 1.221 25 I CB 0.182 38.161 38.000 -0.035 0.000 1.385 25 I HN 0.002 nan 8.210 nan 0.000 0.472 26 D N 5.369 125.753 120.400 -0.027 0.000 2.280 26 D HA 0.208 4.848 4.640 0.000 0.000 0.236 26 D C 1.033 177.317 176.300 -0.027 0.000 1.082 26 D CA -0.188 53.795 54.000 -0.027 0.000 0.834 26 D CB 2.274 43.061 40.800 -0.022 0.000 1.100 26 D HN 0.411 nan 8.370 nan 0.000 0.486 27 T N 2.139 116.674 114.554 -0.031 0.000 2.746 27 T HA -0.045 4.306 4.350 0.000 0.000 0.267 27 T C -0.281 174.404 174.700 -0.025 0.000 1.039 27 T CA 0.936 63.018 62.100 -0.030 0.000 1.142 27 T CB -0.275 68.572 68.868 -0.035 0.000 0.866 27 T HN 0.494 nan 8.240 nan 0.000 0.444 28 P HA 0.331 nan 4.420 nan 0.000 0.275 28 P C 1.299 178.580 177.300 -0.032 0.000 1.310 28 P CA 0.235 63.318 63.100 -0.028 0.000 0.904 28 P CB -0.005 31.681 31.700 -0.023 0.000 1.381 29 G N 0.548 109.330 108.800 -0.030 0.000 2.650 29 G HA2 -0.003 3.958 3.960 0.000 0.000 0.214 29 G HA3 -0.003 3.958 3.960 0.000 0.000 0.214 29 G C 0.820 175.696 174.900 -0.039 0.000 1.136 29 G CA -0.014 45.067 45.100 -0.032 0.000 0.789 29 G HN 0.270 nan 8.290 nan 0.000 0.536 30 R N -1.430 119.043 120.500 -0.046 0.000 2.869 30 R HA 0.735 5.075 4.340 0.000 0.000 0.263 30 R C -1.070 175.189 176.300 -0.069 0.000 1.066 30 R CA -1.034 55.031 56.100 -0.058 0.000 0.960 30 R CB 1.369 31.637 30.300 -0.053 0.000 1.221 30 R HN -0.108 nan 8.270 nan 0.000 0.474 31 R N 0.911 121.356 120.500 -0.091 0.000 2.626 31 R HA 0.376 4.716 4.340 0.000 0.000 0.274 31 R C -0.890 175.341 176.300 -0.115 0.000 1.031 31 R CA -0.982 55.060 56.100 -0.096 0.000 0.898 31 R CB 1.725 31.962 30.300 -0.105 0.000 1.222 31 R HN 0.467 nan 8.270 nan 0.000 0.455 32 M N 2.855 122.402 119.600 -0.088 0.000 2.188 32 M HA 0.239 4.720 4.480 0.000 0.000 0.354 32 M C 0.303 176.546 176.300 -0.096 0.000 1.342 32 M CA -0.380 54.871 55.300 -0.083 0.000 1.117 32 M CB 0.497 33.070 32.600 -0.044 0.000 1.670 32 M HN 0.444 nan 8.290 nan 0.000 0.466 33 V N 2.580 122.405 119.914 -0.149 0.000 2.962 33 V HA 0.734 4.854 4.120 0.000 0.000 0.313 33 V C -0.738 175.298 176.094 -0.097 0.000 1.099 33 V CA -0.935 61.270 62.300 -0.158 0.000 0.971 33 V CB 2.697 34.234 31.823 -0.477 0.000 1.028 33 V HN 0.717 nan 8.190 nan 0.000 0.430 34 I N 4.312 124.880 120.570 -0.002 0.000 2.382 34 I HA 0.472 4.643 4.170 0.000 0.000 0.286 34 I C -2.412 173.746 176.117 0.070 0.000 1.002 34 I CA -2.143 59.172 61.300 0.025 0.000 1.135 34 I CB 2.774 40.805 38.000 0.051 0.000 1.288 34 I HN 0.551 nan 8.210 nan 0.000 0.448 35 P HA 0.198 nan 4.420 nan 0.000 0.271 35 P C -0.963 176.370 177.300 0.055 0.000 1.218 35 P CA -0.142 62.998 63.100 0.066 0.000 0.780 35 P CB 1.156 32.865 31.700 0.014 0.000 0.901 36 L N 1.664 122.895 121.223 0.013 0.000 2.334 36 L HA 0.725 5.066 4.340 0.000 0.000 0.275 36 L C 0.504 177.477 176.870 0.172 0.000 1.036 36 L CA -0.781 54.087 54.840 0.047 0.000 0.807 36 L CB 1.628 43.590 42.059 -0.162 0.000 1.231 36 L HN 0.427 nan 8.230 nan 0.000 0.438 37 A N 1.417 124.418 122.820 0.302 0.000 2.454 37 A HA 0.567 4.887 4.320 0.000 0.000 0.302 37 A C -0.510 177.255 177.584 0.302 0.000 1.079 37 A CA -0.496 51.714 52.037 0.289 0.000 0.731 37 A CB 1.841 20.905 19.000 0.107 0.000 1.299 37 A HN 0.544 nan 8.150 nan 0.000 0.413 38 S N 0.565 116.304 115.700 0.065 0.000 2.537 38 S HA 0.312 4.782 4.470 0.000 0.000 0.286 38 S C 1.496 175.978 174.600 -0.198 0.000 1.299 38 S CA 0.180 58.184 58.200 -0.327 0.000 1.067 38 S CB 0.438 63.440 63.200 -0.330 0.000 0.864 38 S HN 1.634 nan 8.310 nan 0.000 0.494 39 A N 5.941 128.608 122.820 -0.255 0.000 2.019 39 A HA -0.100 4.220 4.320 0.000 0.000 0.219 39 A C 2.124 179.630 177.584 -0.131 0.000 1.164 39 A CA 1.292 53.237 52.037 -0.154 0.000 0.644 39 A CB -0.344 18.555 19.000 -0.169 0.000 0.805 39 A HN 0.940 nan 8.150 nan 0.000 0.449 40 R N -1.138 119.268 120.500 -0.157 0.000 2.189 40 R HA -0.024 4.316 4.340 0.000 0.000 0.223 40 R C 1.213 177.460 176.300 -0.089 0.000 1.092 40 R CA 0.792 56.823 56.100 -0.115 0.000 0.989 40 R CB -0.316 29.910 30.300 -0.122 0.000 0.876 40 R HN 0.369 nan 8.270 nan 0.000 0.457 41 L N 0.056 121.224 121.223 -0.091 0.000 2.478 41 L HA 0.025 4.365 4.340 0.000 0.000 0.223 41 L C -0.020 176.805 176.870 -0.074 0.000 1.140 41 L CA 1.153 55.950 54.840 -0.072 0.000 0.842 41 L CB -0.098 41.924 42.059 -0.062 0.000 0.953 41 L HN 0.002 nan 8.230 nan 0.000 0.452 42 L N -1.823 119.351 121.223 -0.080 0.000 2.365 42 L HA 0.413 4.753 4.340 0.000 0.000 0.273 42 L C 0.500 177.332 176.870 -0.063 0.000 1.000 42 L CA -0.254 54.535 54.840 -0.086 0.000 0.819 42 L CB 1.779 43.768 42.059 -0.118 0.000 1.284 42 L HN -0.021 nan 8.230 nan 0.000 0.418 43 S N -0.190 115.478 115.700 -0.053 0.000 2.624 43 S HA 0.177 4.647 4.470 0.000 0.000 0.263 43 S C 0.417 175.003 174.600 -0.023 0.000 1.287 43 S CA -0.383 57.796 58.200 -0.035 0.000 0.990 43 S CB 0.559 63.743 63.200 -0.028 0.000 0.950 43 S HN 0.650 nan 8.310 nan 0.000 0.561 44 D N 0.355 120.747 120.400 -0.013 0.000 2.348 44 D HA -0.000 4.640 4.640 0.000 0.000 0.216 44 D C 1.335 177.640 176.300 0.008 0.000 0.970 44 D CA 0.769 54.769 54.000 -0.000 0.000 0.889 44 D CB -0.146 40.655 40.800 0.002 0.000 0.912 44 D HN 0.634 nan 8.370 nan 0.000 0.524 45 K N 0.206 120.607 120.400 0.003 0.000 2.439 45 K HA 0.052 4.372 4.320 0.000 0.000 0.197 45 K C 0.119 176.732 176.600 0.021 0.000 1.041 45 K CA 0.239 56.532 56.287 0.010 0.000 0.970 45 K CB 0.415 32.917 32.500 0.003 0.000 0.773 45 K HN 0.035 nan 8.250 nan 0.000 0.479 46 V N 2.315 122.241 119.914 0.021 0.000 2.488 46 V HA -0.016 4.104 4.120 0.000 0.000 0.277 46 V C 0.460 176.618 176.094 0.107 0.000 1.046 46 V CA -0.501 61.830 62.300 0.051 0.000 0.986 46 V CB 1.262 33.076 31.823 -0.015 0.000 0.989 46 V HN 0.227 nan 8.190 nan 0.000 0.475 47 S N 5.244 121.031 115.700 0.145 0.000 2.784 47 S HA -0.021 4.449 4.470 0.000 0.000 0.322 47 S C 1.306 175.986 174.600 0.134 0.000 1.234 47 S CA 0.156 58.426 58.200 0.116 0.000 1.064 47 S CB -0.020 63.226 63.200 0.077 0.000 0.787 47 S HN 0.707 nan 8.310 nan 0.000 0.506 48 R N 2.986 123.533 120.500 0.079 0.000 2.275 48 R HA 0.065 4.406 4.340 0.000 0.000 0.199 48 R C 1.858 178.178 176.300 0.033 0.000 0.989 48 R CA 0.387 56.530 56.100 0.072 0.000 1.016 48 R CB 0.098 30.432 30.300 0.056 0.000 0.918 48 R HN 0.675 nan 8.270 nan 0.000 0.473 49 E N 0.635 120.838 120.200 0.004 0.000 2.046 49 E HA -0.146 4.204 4.350 0.000 0.000 0.190 49 E C 1.769 178.316 176.600 -0.088 0.000 0.982 49 E CA 0.931 57.314 56.400 -0.029 0.000 0.800 49 E CB 0.077 29.759 29.700 -0.029 0.000 0.756 49 E HN 0.121 nan 8.360 nan 0.000 0.449 50 L N -0.355 120.769 121.223 -0.165 0.000 2.162 50 L HA -0.045 4.295 4.340 0.000 0.000 0.205 50 L C 0.250 176.797 176.870 -0.538 0.000 1.086 50 L CA 1.347 55.945 54.840 -0.402 0.000 0.778 50 L CB 0.023 41.740 42.059 -0.569 0.000 0.928 50 L HN -0.018 nan 8.230 nan 0.000 0.446 51 Y N 0.500 120.792 120.300 -0.013 0.000 2.837 51 Y HA 0.469 5.019 4.550 0.000 0.000 0.356 51 Y C -2.215 173.690 175.900 0.009 0.000 1.035 51 Y CA -3.483 54.615 58.100 -0.003 0.000 1.165 51 Y CB -0.271 38.187 38.460 -0.004 0.000 1.147 51 Y HN 0.074 nan 8.280 nan 0.000 0.628 52 P HA -0.050 nan 4.420 nan 0.000 0.267 52 P C -0.409 176.953 177.300 0.103 0.000 1.200 52 P CA -0.055 63.093 63.100 0.080 0.000 0.772 52 P CB 1.112 32.837 31.700 0.041 0.000 0.855 53 V N 4.742 124.713 119.914 0.095 0.000 2.370 53 V HA 0.572 4.693 4.120 0.000 0.000 0.283 53 V C -0.383 175.792 176.094 0.134 0.000 1.023 53 V CA -0.557 61.800 62.300 0.096 0.000 0.857 53 V CB 0.993 32.859 31.823 0.071 0.000 0.985 53 V HN 0.395 nan 8.190 nan 0.000 0.443 54 V N 4.109 124.108 119.914 0.142 0.000 3.046 54 V HA 0.721 4.841 4.120 0.000 0.000 0.316 54 V C -0.624 175.596 176.094 0.210 0.000 1.104 54 V CA -0.705 61.723 62.300 0.213 0.000 1.006 54 V CB 2.103 34.012 31.823 0.143 0.000 1.058 54 V HN 0.946 nan 8.190 nan 0.000 0.440 55 H N 2.251 121.442 119.070 0.203 0.000 2.489 55 H HA 0.639 5.195 4.556 0.000 0.000 0.343 55 H C -1.173 174.295 175.328 0.233 0.000 1.086 55 H CA -0.518 55.668 56.048 0.230 0.000 1.198 55 H CB 2.335 32.185 29.762 0.146 0.000 1.490 55 H HN 0.599 nan 8.280 nan 0.000 0.504 56 I N 2.908 123.715 120.570 0.395 0.000 2.493 56 I HA 0.270 4.440 4.170 0.000 0.000 0.279 56 I C 0.780 177.077 176.117 0.300 0.000 1.045 56 I CA -0.172 61.291 61.300 0.271 0.000 1.106 56 I CB 1.363 39.432 38.000 0.115 0.000 1.216 56 I HN 0.977 nan 8.210 nan 0.000 0.459 57 G N 5.544 114.469 108.800 0.207 0.000 2.552 57 G HA2 -0.236 3.724 3.960 0.000 0.000 0.267 57 G HA3 -0.236 3.724 3.960 0.000 0.000 0.267 57 G C 0.253 175.253 174.900 0.167 0.000 1.174 57 G CA 0.315 45.516 45.100 0.168 0.000 0.955 57 G HN 0.543 nan 8.290 nan 0.000 0.546 58 D N 1.924 122.411 120.400 0.145 0.000 2.407 58 D HA 0.171 4.812 4.640 0.000 0.000 0.208 58 D C 0.702 177.056 176.300 0.089 0.000 1.083 58 D CA 0.412 54.481 54.000 0.116 0.000 0.844 58 D CB 0.659 41.500 40.800 0.067 0.000 0.967 58 D HN 0.617 nan 8.370 nan 0.000 0.506 59 E N 0.846 121.097 120.200 0.085 0.000 2.277 59 E HA 0.368 4.718 4.350 0.000 0.000 0.274 59 E C -0.424 176.033 176.600 -0.239 0.000 1.022 59 E CA -0.252 56.080 56.400 -0.114 0.000 0.853 59 E CB 1.604 31.187 29.700 -0.195 0.000 1.086 59 E HN -0.208 nan 8.360 nan 0.000 0.397 60 S N 1.472 116.879 115.700 -0.488 0.000 2.489 60 S HA 0.445 4.915 4.470 0.000 0.000 0.291 60 S C -1.210 173.037 174.600 -0.588 0.000 1.151 60 S CA -0.738 57.130 58.200 -0.554 0.000 1.082 60 S CB 0.426 63.341 63.200 -0.475 0.000 1.019 60 S HN 0.326 nan 8.310 nan 0.000 0.492 61 W N 1.412 122.611 121.300 -0.169 0.000 2.936 61 W HA 0.559 5.219 4.660 0.000 0.000 0.338 61 W C 0.016 176.501 176.519 -0.057 0.000 1.121 61 W CA -0.911 56.384 57.345 -0.084 0.000 1.209 61 W CB 0.942 30.368 29.460 -0.057 0.000 1.420 61 W HN 0.217 nan 8.180 nan 0.000 0.516 62 R N 2.165 122.792 120.500 0.211 0.000 2.474 62 R HA 0.512 4.852 4.340 0.000 0.000 0.295 62 R C -0.499 175.903 176.300 0.171 0.000 0.980 62 R CA -1.013 55.173 56.100 0.144 0.000 0.934 62 R CB 1.649 31.989 30.300 0.066 0.000 1.101 62 R HN 0.553 nan 8.270 nan 0.000 0.469 63 M N 3.666 123.367 119.600 0.169 0.000 2.108 63 M HA 0.233 4.713 4.480 0.000 0.000 0.347 63 M C 0.099 176.536 176.300 0.228 0.000 1.326 63 M CA -0.285 55.107 55.300 0.153 0.000 1.126 63 M CB 0.850 33.517 32.600 0.112 0.000 1.606 63 M HN 0.111 nan 8.290 nan 0.000 0.462 64 M N 3.266 122.975 119.600 0.181 0.000 3.596 64 M HA 0.102 4.582 4.480 0.000 0.000 0.219 64 M C 1.170 177.585 176.300 0.192 0.000 1.471 64 M CA 0.256 55.690 55.300 0.223 0.000 1.644 64 M CB -1.391 31.266 32.600 0.094 0.000 1.083 64 M HN 0.615 nan 8.290 nan 0.000 0.579 65 T N 0.485 115.147 114.554 0.181 0.000 2.685 65 T HA -0.160 4.191 4.350 0.000 0.000 0.268 65 T C 1.731 176.406 174.700 -0.042 0.000 1.034 65 T CA 2.436 64.531 62.100 -0.008 0.000 1.149 65 T CB -0.247 68.515 68.868 -0.177 0.000 0.860 65 T HN 0.704 nan 8.240 nan 0.000 0.449 66 T N -0.320 114.255 114.554 0.034 0.000 3.163 66 T HA -0.006 4.344 4.350 0.000 0.000 0.260 66 T C 0.824 175.523 174.700 -0.002 0.000 1.156 66 T CA 0.587 62.679 62.100 -0.013 0.000 1.072 66 T CB -0.058 68.844 68.868 0.058 0.000 0.937 66 T HN 0.218 nan 8.240 nan 0.000 0.528 67 D N 0.580 120.994 120.400 0.024 0.000 2.424 67 D HA 0.246 4.886 4.640 0.000 0.000 0.220 67 D C 0.404 176.691 176.300 -0.022 0.000 1.150 67 D CA -0.204 53.796 54.000 0.001 0.000 0.831 67 D CB 0.017 40.823 40.800 0.011 0.000 0.981 67 D HN 0.466 nan 8.370 nan 0.000 0.500 68 M N 1.403 120.986 119.600 -0.029 0.000 2.245 68 M HA 0.188 4.668 4.480 0.000 0.000 0.335 68 M C -0.516 175.757 176.300 -0.045 0.000 1.155 68 M CA 0.581 55.861 55.300 -0.034 0.000 1.055 68 M CB 0.418 33.008 32.600 -0.016 0.000 1.670 68 M HN 0.058 nan 8.290 nan 0.000 0.447 69 A N 3.459 126.233 122.820 -0.076 0.000 2.606 69 A HA 0.543 4.863 4.320 0.000 0.000 0.293 69 A C -1.152 176.366 177.584 -0.111 0.000 1.082 69 A CA -0.670 51.317 52.037 -0.083 0.000 0.685 69 A CB 1.708 20.652 19.000 -0.094 0.000 1.284 69 A HN 0.689 nan 8.150 nan 0.000 0.408 70 S N 0.069 115.719 115.700 -0.083 0.000 2.489 70 S HA 0.568 5.038 4.470 0.000 0.000 0.277 70 S C -0.701 173.838 174.600 -0.101 0.000 1.230 70 S CA -0.242 57.906 58.200 -0.087 0.000 1.053 70 S CB 0.121 63.289 63.200 -0.052 0.000 0.955 70 S HN 0.923 nan 8.310 nan 0.000 0.488 71 V N 8.264 128.095 119.914 -0.138 0.000 2.604 71 V HA 0.521 4.641 4.120 0.000 0.000 0.305 71 V C -2.141 173.905 176.094 -0.080 0.000 1.043 71 V CA -2.029 60.198 62.300 -0.121 0.000 0.888 71 V CB 2.229 33.894 31.823 -0.264 0.000 0.995 71 V HN 0.740 nan 8.190 nan 0.000 0.429 72 P HA 0.048 nan 4.420 nan 0.000 0.268 72 P C 1.077 178.355 177.300 -0.035 0.000 1.204 72 P CA 0.185 63.266 63.100 -0.032 0.000 0.768 72 P CB 1.136 32.825 31.700 -0.019 0.000 0.842 73 V N 1.384 121.269 119.914 -0.049 0.000 2.568 73 V HA -0.224 3.897 4.120 0.000 0.000 0.253 73 V C 2.140 178.207 176.094 -0.044 0.000 1.072 73 V CA 2.202 64.466 62.300 -0.060 0.000 1.084 73 V CB -2.155 29.629 31.823 -0.065 0.000 0.676 73 V HN 0.616 nan 8.190 nan 0.000 0.469 74 S N -0.572 115.109 115.700 -0.032 0.000 2.474 74 S HA 0.021 4.491 4.470 0.000 0.000 0.235 74 S C 1.696 176.279 174.600 -0.027 0.000 0.997 74 S CA 1.204 59.386 58.200 -0.029 0.000 0.949 74 S CB 0.166 63.350 63.200 -0.027 0.000 0.766 74 S HN 0.496 nan 8.310 nan 0.000 0.517 75 V N 0.789 120.694 119.914 -0.015 0.000 3.621 75 V HA 0.447 4.567 4.120 0.000 0.000 0.285 75 V C 0.179 176.320 176.094 0.078 0.000 1.346 75 V CA -0.323 61.963 62.300 -0.024 0.000 1.104 75 V CB -0.201 31.576 31.823 -0.077 0.000 0.913 75 V HN 0.478 nan 8.190 nan 0.000 0.432 76 I N 1.349 121.971 120.570 0.088 0.000 2.396 76 I HA 0.336 4.506 4.170 0.000 0.000 0.289 76 I C 1.334 177.475 176.117 0.040 0.000 1.056 76 I CA 0.449 61.830 61.300 0.134 0.000 1.365 76 I CB 0.860 38.817 38.000 -0.071 0.000 1.407 76 I HN 0.254 nan 8.210 nan 0.000 0.509 77 G N 5.891 114.744 108.800 0.088 0.000 2.666 77 G HA2 0.199 4.159 3.960 0.000 0.000 0.207 77 G HA3 0.199 4.159 3.960 0.000 0.000 0.207 77 G C -0.067 174.915 174.900 0.136 0.000 1.481 77 G CA -0.467 44.676 45.100 0.072 0.000 1.071 77 G HN 0.576 nan 8.290 nan 0.000 0.572 78 E N 0.499 120.773 120.200 0.124 0.000 2.383 78 E HA 0.080 4.430 4.350 0.000 0.000 0.264 78 E C -0.237 176.471 176.600 0.179 0.000 1.050 78 E CA -0.037 56.451 56.400 0.146 0.000 0.896 78 E CB 1.331 31.081 29.700 0.082 0.000 0.982 78 E HN 0.451 nan 8.360 nan 0.000 0.424 79 E N 1.840 122.126 120.200 0.143 0.000 2.299 79 E HA 0.046 4.396 4.350 0.000 0.000 0.272 79 E C 0.177 176.716 176.600 -0.102 0.000 1.043 79 E CA -0.258 56.086 56.400 -0.094 0.000 0.895 79 E CB 0.772 30.425 29.700 -0.078 0.000 1.011 79 E HN 0.230 nan 8.360 nan 0.000 0.432 80 V N 3.691 123.498 119.914 -0.179 0.000 2.795 80 V HA 0.281 4.402 4.120 0.000 0.000 0.243 80 V C 0.477 176.514 176.094 -0.096 0.000 1.069 80 V CA 1.098 63.334 62.300 -0.107 0.000 1.089 80 V CB 0.313 32.054 31.823 -0.137 0.000 0.756 80 V HN 0.738 nan 8.190 nan 0.000 0.471 81 A N -0.847 121.884 122.820 -0.149 0.000 2.581 81 A HA 0.659 4.979 4.320 0.000 0.000 0.290 81 A C -2.157 175.375 177.584 -0.086 0.000 1.119 81 A CA -0.360 51.628 52.037 -0.082 0.000 0.670 81 A CB 1.638 20.612 19.000 -0.044 0.000 1.280 81 A HN 0.073 nan 8.150 nan 0.000 0.425 82 D N 0.315 120.716 120.400 0.001 0.000 2.629 82 D HA 0.552 5.192 4.640 0.000 0.000 0.250 82 D C -0.730 175.646 176.300 0.126 0.000 1.126 82 D CA -0.196 53.832 54.000 0.046 0.000 0.852 82 D CB 1.438 42.274 40.800 0.061 0.000 1.335 82 D HN 0.355 nan 8.370 nan 0.000 0.518 83 L N 2.860 124.123 121.223 0.068 0.000 3.062 83 L HA 0.169 4.510 4.340 0.000 0.000 0.255 83 L C 1.725 178.430 176.870 -0.276 0.000 1.274 83 L CA -0.198 54.575 54.840 -0.110 0.000 1.047 83 L CB 0.313 42.301 42.059 -0.118 0.000 1.402 83 L HN 0.214 nan 8.230 nan 0.000 0.550 84 S N -0.160 115.513 115.700 -0.045 0.000 2.383 84 S HA -0.177 4.293 4.470 0.000 0.000 0.229 84 S C 1.964 176.432 174.600 -0.220 0.000 1.030 84 S CA 1.499 59.625 58.200 -0.123 0.000 1.002 84 S CB -0.312 62.946 63.200 0.097 0.000 0.829 84 S HN 0.649 nan 8.310 nan 0.000 0.467 85 H N 0.329 119.328 119.070 -0.119 0.000 2.545 85 H HA 0.147 4.703 4.556 0.000 0.000 0.282 85 H C 1.031 176.282 175.328 -0.129 0.000 1.020 85 H CA 0.666 56.655 56.048 -0.099 0.000 1.243 85 H CB -0.175 29.554 29.762 -0.054 0.000 1.377 85 H HN 0.185 nan 8.280 nan 0.000 0.581 86 R N 1.149 121.267 120.500 -0.637 0.000 2.427 86 R HA 0.064 4.404 4.340 0.000 0.000 0.262 86 R C 1.705 177.749 176.300 -0.428 0.000 0.943 86 R CA 0.177 56.005 56.100 -0.453 0.000 1.081 86 R CB 0.090 30.113 30.300 -0.461 0.000 1.166 86 R HN 0.581 nan 8.270 nan 0.000 0.534 87 E N 1.583 121.441 120.200 -0.571 0.000 2.136 87 E HA -0.272 4.078 4.350 0.000 0.000 0.202 87 E C 0.955 177.382 176.600 -0.289 0.000 1.019 87 E CA 1.885 57.868 56.400 -0.695 0.000 0.819 87 E CB 0.035 29.389 29.700 -0.577 0.000 0.739 87 E HN 0.395 nan 8.360 nan 0.000 0.458 88 N N 0.036 118.632 118.700 -0.173 0.000 2.120 88 N HA -0.146 4.594 4.740 0.000 0.000 0.188 88 N C 1.562 177.038 175.510 -0.057 0.000 1.024 88 N CA 1.378 54.382 53.050 -0.076 0.000 0.852 88 N CB 0.033 38.490 38.487 -0.050 0.000 1.003 88 N HN 0.199 nan 8.380 nan 0.000 0.424 89 D N 0.563 120.916 120.400 -0.079 0.000 2.117 89 D HA -0.059 4.581 4.640 0.000 0.000 0.198 89 D C 1.961 178.239 176.300 -0.037 0.000 0.982 89 D CA 0.745 54.716 54.000 -0.049 0.000 0.828 89 D CB -0.049 40.721 40.800 -0.050 0.000 0.967 89 D HN 0.307 nan 8.370 nan 0.000 0.464 90 I N 0.967 121.503 120.570 -0.058 0.000 2.226 90 I HA -0.248 3.923 4.170 0.000 0.000 0.245 90 I C 2.523 178.676 176.117 0.060 0.000 1.100 90 I CA 0.975 62.279 61.300 0.008 0.000 1.374 90 I CB -0.179 37.841 38.000 0.034 0.000 1.057 90 I HN -0.067 nan 8.210 nan 0.000 0.413 91 K N 1.098 121.535 120.400 0.062 0.000 2.063 91 K HA -0.209 4.111 4.320 0.000 0.000 0.208 91 K C 1.931 178.577 176.600 0.076 0.000 1.048 91 K CA 1.744 58.092 56.287 0.101 0.000 0.928 91 K CB -0.010 32.547 32.500 0.095 0.000 0.713 91 K HN 0.236 nan 8.250 nan 0.000 0.442 92 N N 0.660 119.383 118.700 0.039 0.000 2.188 92 N HA -0.127 4.613 4.740 0.000 0.000 0.184 92 N C 1.618 177.129 175.510 0.002 0.000 1.018 92 N CA 1.333 54.400 53.050 0.028 0.000 0.858 92 N CB -0.436 38.057 38.487 0.010 0.000 0.989 92 N HN 0.312 nan 8.380 nan 0.000 0.426 93 A N 1.261 124.069 122.820 -0.019 0.000 1.877 93 A HA -0.071 4.249 4.320 0.000 0.000 0.216 93 A C 2.325 179.856 177.584 -0.088 0.000 1.186 93 A CA 1.010 53.001 52.037 -0.076 0.000 0.620 93 A CB -0.713 18.241 19.000 -0.076 0.000 0.822 93 A HN 0.210 nan 8.150 nan 0.000 0.443 94 I N -0.025 120.539 120.570 -0.010 0.000 2.179 94 I HA -0.250 3.920 4.170 0.000 0.000 0.242 94 I C 2.070 178.231 176.117 0.073 0.000 1.088 94 I CA 1.218 62.544 61.300 0.043 0.000 1.357 94 I CB -0.502 37.593 38.000 0.159 0.000 1.051 94 I HN 0.301 nan 8.210 nan 0.000 0.409 95 N N 0.838 119.598 118.700 0.099 0.000 2.223 95 N HA -0.166 4.574 4.740 0.000 0.000 0.185 95 N C 1.806 177.335 175.510 0.033 0.000 1.016 95 N CA 1.121 54.257 53.050 0.144 0.000 0.863 95 N CB -0.389 38.237 38.487 0.231 0.000 0.983 95 N HN 0.241 nan 8.380 nan 0.000 0.429 96 L N 0.827 122.035 121.223 -0.025 0.000 2.056 96 L HA 0.034 4.374 4.340 0.000 0.000 0.207 96 L C 2.214 178.979 176.870 -0.176 0.000 1.078 96 L CA 1.407 56.207 54.840 -0.066 0.000 0.749 96 L CB -0.624 41.385 42.059 -0.083 0.000 0.901 96 L HN 0.108 nan 8.230 nan 0.000 0.433 97 M N -1.869 117.547 119.600 -0.306 0.000 2.159 97 M HA -0.214 4.266 4.480 0.000 0.000 0.263 97 M C 1.731 177.643 176.300 -0.647 0.000 1.063 97 M CA 1.923 56.925 55.300 -0.498 0.000 1.110 97 M CB -0.092 32.107 32.600 -0.668 0.000 1.374 97 M HN 0.283 nan 8.290 nan 0.000 0.411 98 F N -1.719 117.899 119.950 -0.552 0.000 2.274 98 F HA 0.034 4.561 4.527 0.000 0.000 0.288 98 F C 1.151 176.476 175.800 -0.791 0.000 1.069 98 F CA 1.115 58.529 58.000 -0.976 0.000 1.343 98 F CB -0.488 37.425 39.000 -1.812 0.000 1.089 98 F HN 0.195 nan 8.300 nan 0.000 0.517 99 W N -0.482 120.920 121.300 0.171 0.000 3.132 99 W HA 0.472 5.133 4.660 0.000 0.000 0.364 99 W C 1.326 177.871 176.519 0.044 0.000 1.129 99 W CA 0.042 57.443 57.345 0.092 0.000 1.815 99 W CB -0.099 29.410 29.460 0.081 0.000 1.099 99 W HN 0.098 nan 8.180 nan 0.000 0.605 100 G N 2.249 111.121 108.800 0.120 0.000 2.273 100 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 100 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 100 G C 0.276 175.231 174.900 0.093 0.000 1.047 100 G CA 0.246 45.389 45.100 0.073 0.000 0.869 100 G HN 0.257 nan 8.290 nan 0.000 0.502 101 I N 0.000 120.638 120.570 0.114 0.000 2.984 101 I HA 0.000 4.170 4.170 0.000 0.000 0.288 101 I CA 0.000 61.370 61.300 0.116 0.000 1.566 101 I CB 0.000 38.036 38.000 0.060 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494