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 1vub_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYXX XXXXRLFVDV 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 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.385 55.300 0.142 0.000 0.988 1 M CB 0.000 32.685 32.600 0.142 0.000 1.302 2 Q N 1.263 121.027 119.800 -0.061 0.000 2.286 2 Q HA 0.135 4.475 4.340 -0.000 0.000 0.290 2 Q C -0.595 175.261 176.000 -0.241 0.000 1.049 2 Q CA 1.085 56.702 55.803 -0.311 0.000 0.923 2 Q CB 0.226 28.626 28.738 -0.564 0.000 1.183 2 Q HN 0.583 nan 8.270 nan 0.000 0.383 3 F N 0.473 120.452 119.950 0.049 0.000 2.748 3 F HA -0.280 4.247 4.527 -0.000 0.000 0.370 3 F C -0.174 175.593 175.800 -0.055 0.000 0.620 3 F CA 0.913 58.910 58.000 -0.004 0.000 1.233 3 F CB -1.533 37.457 39.000 -0.017 0.000 1.708 3 F HN 0.512 nan 8.300 nan 0.000 0.298 4 K N 0.885 121.314 120.400 0.047 0.000 2.130 4 K HA 0.659 4.979 4.320 -0.000 0.000 0.268 4 K C 0.008 176.383 176.600 -0.375 0.000 0.983 4 K CA -0.575 55.594 56.287 -0.197 0.000 0.893 4 K CB 2.710 35.028 32.500 -0.303 0.000 1.066 4 K HN 0.039 nan 8.250 nan 0.000 0.450 5 V N 2.872 122.510 119.914 -0.459 0.000 2.472 5 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 5 V C -1.372 174.301 176.094 -0.702 0.000 1.037 5 V CA -0.213 61.822 62.300 -0.441 0.000 0.908 5 V CB 0.226 31.862 31.823 -0.312 0.000 0.985 5 V HN 0.612 nan 8.190 nan 0.000 0.454 6 Y N 2.549 122.567 120.300 -0.471 0.000 2.659 6 Y HA 0.801 5.351 4.550 -0.000 0.000 0.333 6 Y C 0.892 176.312 175.900 -0.801 0.000 1.064 6 Y CA -0.629 57.135 58.100 -0.559 0.000 1.141 6 Y CB 2.244 40.419 38.460 -0.476 0.000 1.316 6 Y HN 0.766 nan 8.280 nan 0.000 0.509 7 T N -1.574 112.824 114.554 -0.259 0.000 2.819 7 T HA 0.409 4.759 4.350 -0.000 0.000 0.271 7 T C -1.292 173.502 174.700 0.157 0.000 0.986 7 T CA -0.696 61.320 62.100 -0.139 0.000 0.989 7 T CB 0.804 69.653 68.868 -0.030 0.000 1.396 7 T HN 0.273 nan 8.240 nan 0.000 0.597 16 L N 5.354 126.444 121.223 -0.221 0.000 2.360 16 L HA 0.750 5.090 4.340 -0.000 0.000 0.271 16 L C -0.428 176.363 176.870 -0.131 0.000 1.057 16 L CA -0.529 54.106 54.840 -0.341 0.000 0.803 16 L CB 0.989 42.690 42.059 -0.597 0.000 1.207 16 L HN 0.596 nan 8.230 nan 0.000 0.445 17 F N 0.013 119.935 119.950 -0.047 0.000 2.641 17 F HA 0.733 5.260 4.527 -0.000 0.000 0.308 17 F C -1.138 174.688 175.800 0.043 0.000 1.105 17 F CA -1.415 56.594 58.000 0.016 0.000 0.964 17 F CB 0.784 39.834 39.000 0.083 0.000 1.294 17 F HN 0.024 nan 8.300 nan 0.000 0.442 18 V N 2.019 122.125 119.914 0.320 0.000 2.394 18 V HA 0.266 4.386 4.120 -0.000 0.000 0.282 18 V C -0.555 175.724 176.094 0.308 0.000 1.031 18 V CA -0.473 61.966 62.300 0.232 0.000 0.881 18 V CB 1.191 33.099 31.823 0.141 0.000 0.982 18 V HN 0.816 nan 8.190 nan 0.000 0.451 19 D N 4.034 124.632 120.400 0.330 0.000 2.339 19 D HA 0.137 4.777 4.640 -0.000 0.000 0.256 19 D C 0.666 177.002 176.300 0.060 0.000 1.214 19 D CA -0.012 54.134 54.000 0.244 0.000 0.877 19 D CB 1.784 42.793 40.800 0.348 0.000 1.111 19 D HN 0.448 nan 8.370 nan 0.000 0.478 20 V N 1.549 121.471 119.914 0.015 0.000 3.380 20 V HA 0.247 4.367 4.120 -0.000 0.000 0.307 20 V C 0.629 176.653 176.094 -0.118 0.000 1.434 20 V CA -0.506 61.749 62.300 -0.073 0.000 1.075 20 V CB -0.512 31.341 31.823 0.050 0.000 0.954 20 V HN 0.492 nan 8.190 nan 0.000 0.444 21 Q N 1.473 121.221 119.800 -0.088 0.000 2.299 21 Q HA 0.407 4.747 4.340 -0.000 0.000 0.246 21 Q C 0.466 176.395 176.000 -0.119 0.000 0.935 21 Q CA 0.017 55.775 55.803 -0.076 0.000 0.887 21 Q CB 1.372 30.083 28.738 -0.045 0.000 1.223 21 Q HN 0.604 nan 8.270 nan 0.000 0.439 22 S N 2.066 117.713 115.700 -0.088 0.000 2.563 22 S HA -0.047 4.423 4.470 -0.000 0.000 0.284 22 S C 0.255 174.816 174.600 -0.065 0.000 1.331 22 S CA -0.220 57.931 58.200 -0.083 0.000 1.047 22 S CB 0.390 63.565 63.200 -0.041 0.000 0.859 22 S HN 0.724 nan 8.310 nan 0.000 0.514 23 D N 3.101 123.466 120.400 -0.058 0.000 2.347 23 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 23 D C 1.378 177.667 176.300 -0.018 0.000 0.985 23 D CA 0.476 54.456 54.000 -0.032 0.000 0.879 23 D CB -0.011 40.777 40.800 -0.019 0.000 0.919 23 D HN 0.590 nan 8.370 nan 0.000 0.526 24 I N 0.416 120.975 120.570 -0.017 0.000 3.419 24 I HA -0.039 4.131 4.170 -0.000 0.000 0.286 24 I C -0.156 175.953 176.117 -0.014 0.000 1.268 24 I CA 0.324 61.618 61.300 -0.011 0.000 1.414 24 I CB 0.577 38.574 38.000 -0.005 0.000 1.074 24 I HN -0.249 nan 8.210 nan 0.000 0.457 25 I N 1.964 122.522 120.570 -0.020 0.000 2.330 25 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 25 I C -0.710 175.393 176.117 -0.024 0.000 1.025 25 I CA -0.267 61.020 61.300 -0.021 0.000 1.197 25 I CB 0.731 38.717 38.000 -0.024 0.000 1.358 25 I HN -0.039 nan 8.210 nan 0.000 0.467 26 D N 5.452 125.839 120.400 -0.022 0.000 2.329 26 D HA 0.208 4.848 4.640 -0.000 0.000 0.232 26 D C 1.128 177.412 176.300 -0.026 0.000 1.088 26 D CA -0.147 53.838 54.000 -0.024 0.000 0.835 26 D CB 2.113 42.901 40.800 -0.021 0.000 1.078 26 D HN 0.421 nan 8.370 nan 0.000 0.495 27 T N 2.310 116.846 114.554 -0.030 0.000 2.746 27 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 27 T C -0.127 174.556 174.700 -0.028 0.000 1.039 27 T CA 0.984 63.066 62.100 -0.031 0.000 1.142 27 T CB -0.272 68.574 68.868 -0.037 0.000 0.866 27 T HN 0.501 nan 8.240 nan 0.000 0.444 28 P HA 0.289 nan 4.420 nan 0.000 0.244 28 P C 1.675 178.950 177.300 -0.041 0.000 1.191 28 P CA 0.435 63.515 63.100 -0.033 0.000 0.829 28 P CB -0.245 31.438 31.700 -0.029 0.000 1.008 29 G N 0.513 109.288 108.800 -0.041 0.000 2.559 29 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 29 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 29 G C 1.004 175.868 174.900 -0.061 0.000 1.126 29 G CA 0.182 45.252 45.100 -0.049 0.000 0.778 29 G HN 0.267 nan 8.290 nan 0.000 0.543 30 R N -1.854 118.610 120.500 -0.061 0.000 2.950 30 R HA 0.796 5.136 4.340 -0.000 0.000 0.253 30 R C -1.211 175.044 176.300 -0.076 0.000 1.168 30 R CA -1.011 55.044 56.100 -0.075 0.000 1.014 30 R CB 1.428 31.688 30.300 -0.067 0.000 1.228 30 R HN 0.011 nan 8.270 nan 0.000 0.487 31 R N 0.697 121.143 120.500 -0.090 0.000 2.535 31 R HA 0.293 4.633 4.340 -0.000 0.000 0.274 31 R C -1.202 175.049 176.300 -0.081 0.000 1.090 31 R CA -0.493 55.559 56.100 -0.079 0.000 0.930 31 R CB 1.365 31.612 30.300 -0.089 0.000 1.223 31 R HN 0.422 nan 8.270 nan 0.000 0.441 32 M N 3.278 122.848 119.600 -0.049 0.000 2.219 32 M HA 0.332 4.812 4.480 -0.000 0.000 0.353 32 M C -0.651 175.636 176.300 -0.022 0.000 1.304 32 M CA -0.074 55.206 55.300 -0.033 0.000 1.115 32 M CB 0.954 33.550 32.600 -0.006 0.000 1.664 32 M HN 0.360 nan 8.290 nan 0.000 0.459 33 V N 5.122 125.013 119.914 -0.039 0.000 3.049 33 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 33 V C -0.686 175.426 176.094 0.030 0.000 1.148 33 V CA -0.754 61.539 62.300 -0.012 0.000 0.990 33 V CB 3.162 34.838 31.823 -0.246 0.000 1.039 33 V HN 0.707 nan 8.190 nan 0.000 0.430 34 I N 6.017 126.654 120.570 0.112 0.000 2.410 34 I HA 0.393 4.563 4.170 -0.000 0.000 0.286 34 I C -2.396 173.819 176.117 0.163 0.000 1.009 34 I CA -1.904 59.461 61.300 0.108 0.000 1.111 34 I CB 2.577 40.636 38.000 0.099 0.000 1.262 34 I HN 0.429 nan 8.210 nan 0.000 0.443 35 P HA 0.214 nan 4.420 nan 0.000 0.272 35 P C -1.013 176.371 177.300 0.139 0.000 1.223 35 P CA -0.154 63.048 63.100 0.169 0.000 0.784 35 P CB 1.211 32.983 31.700 0.119 0.000 0.923 36 L N 1.331 122.624 121.223 0.118 0.000 2.325 36 L HA 0.747 5.087 4.340 -0.000 0.000 0.278 36 L C 0.406 177.425 176.870 0.250 0.000 1.023 36 L CA -0.846 54.081 54.840 0.146 0.000 0.811 36 L CB 1.783 43.844 42.059 0.003 0.000 1.249 36 L HN 0.420 nan 8.230 nan 0.000 0.431 37 A N 1.306 124.314 122.820 0.313 0.000 2.454 37 A HA 0.582 4.902 4.320 -0.000 0.000 0.302 37 A C -0.454 177.267 177.584 0.229 0.000 1.079 37 A CA -0.519 51.675 52.037 0.263 0.000 0.731 37 A CB 1.855 20.914 19.000 0.099 0.000 1.299 37 A HN 0.567 nan 8.150 nan 0.000 0.413 38 S N 0.831 116.528 115.700 -0.005 0.000 2.544 38 S HA 0.294 4.764 4.470 -0.000 0.000 0.290 38 S C 1.476 175.941 174.600 -0.225 0.000 1.276 38 S CA 0.160 58.136 58.200 -0.375 0.000 1.075 38 S CB 0.359 63.325 63.200 -0.389 0.000 0.849 38 S HN 1.744 nan 8.310 nan 0.000 0.494 39 A N 5.985 128.646 122.820 -0.264 0.000 2.076 39 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 39 A C 2.231 179.732 177.584 -0.138 0.000 1.160 39 A CA 1.416 53.357 52.037 -0.159 0.000 0.653 39 A CB -0.372 18.536 19.000 -0.155 0.000 0.801 39 A HN 0.943 nan 8.150 nan 0.000 0.455 40 R N -1.103 119.299 120.500 -0.163 0.000 2.115 40 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 40 R C 1.428 177.669 176.300 -0.098 0.000 1.111 40 R CA 0.918 56.946 56.100 -0.121 0.000 0.976 40 R CB -0.288 29.935 30.300 -0.128 0.000 0.870 40 R HN 0.375 nan 8.270 nan 0.000 0.445 41 L N 0.271 121.432 121.223 -0.102 0.000 2.353 41 L HA -0.036 4.304 4.340 -0.000 0.000 0.220 41 L C 0.236 177.056 176.870 -0.083 0.000 1.133 41 L CA 1.290 56.080 54.840 -0.083 0.000 0.798 41 L CB -0.603 41.411 42.059 -0.074 0.000 0.922 41 L HN 0.029 nan 8.230 nan 0.000 0.445 42 L N -1.580 119.588 121.223 -0.091 0.000 2.346 42 L HA 0.372 4.712 4.340 -0.000 0.000 0.276 42 L C 0.643 177.468 176.870 -0.076 0.000 1.006 42 L CA -0.187 54.594 54.840 -0.098 0.000 0.817 42 L CB 1.673 43.653 42.059 -0.132 0.000 1.272 42 L HN -0.004 nan 8.230 nan 0.000 0.421 43 S N -0.516 115.145 115.700 -0.066 0.000 2.624 43 S HA 0.170 4.640 4.470 -0.000 0.000 0.263 43 S C 0.476 175.053 174.600 -0.038 0.000 1.287 43 S CA -0.139 58.033 58.200 -0.046 0.000 0.990 43 S CB 0.590 63.767 63.200 -0.038 0.000 0.950 43 S HN 0.689 nan 8.310 nan 0.000 0.561 44 D N -0.600 119.786 120.400 -0.024 0.000 2.336 44 D HA 0.071 4.711 4.640 -0.000 0.000 0.229 44 D C 0.998 177.297 176.300 -0.003 0.000 1.061 44 D CA 0.200 54.193 54.000 -0.011 0.000 0.875 44 D CB -0.129 40.668 40.800 -0.005 0.000 0.904 44 D HN 0.589 nan 8.370 nan 0.000 0.525 45 K N 0.147 120.542 120.400 -0.008 0.000 2.365 45 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 45 K C 0.108 176.714 176.600 0.009 0.000 1.042 45 K CA 0.091 56.378 56.287 -0.000 0.000 0.987 45 K CB 0.536 33.032 32.500 -0.006 0.000 0.779 45 K HN 0.108 nan 8.250 nan 0.000 0.484 46 V N 2.384 122.298 119.914 0.000 0.000 2.521 46 V HA -0.041 4.079 4.120 -0.000 0.000 0.286 46 V C 0.607 176.751 176.094 0.084 0.000 1.034 46 V CA -0.259 62.052 62.300 0.019 0.000 1.045 46 V CB 1.239 33.021 31.823 -0.068 0.000 0.974 46 V HN 0.190 nan 8.190 nan 0.000 0.480 47 S N 4.720 120.503 115.700 0.139 0.000 2.784 47 S HA -0.025 4.445 4.470 -0.000 0.000 0.322 47 S C 1.296 175.988 174.600 0.152 0.000 1.234 47 S CA 0.100 58.377 58.200 0.129 0.000 1.064 47 S CB -0.061 63.205 63.200 0.109 0.000 0.787 47 S HN 0.704 nan 8.310 nan 0.000 0.506 48 R N 3.210 123.762 120.500 0.086 0.000 2.297 48 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 48 R C 1.721 178.047 176.300 0.044 0.000 0.943 48 R CA 0.635 56.781 56.100 0.076 0.000 1.038 48 R CB 0.142 30.474 30.300 0.053 0.000 0.957 48 R HN 0.698 nan 8.270 nan 0.000 0.484 49 E N 0.336 120.548 120.200 0.020 0.000 2.140 49 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 49 E C 1.443 178.000 176.600 -0.073 0.000 0.973 49 E CA 0.573 56.964 56.400 -0.015 0.000 0.829 49 E CB 0.191 29.883 29.700 -0.014 0.000 0.781 49 E HN 0.067 nan 8.360 nan 0.000 0.466 50 L N -0.531 120.615 121.223 -0.128 0.000 2.354 50 L HA 0.053 4.393 4.340 -0.000 0.000 0.212 50 L C -0.057 176.501 176.870 -0.521 0.000 1.091 50 L CA 1.123 55.745 54.840 -0.363 0.000 0.828 50 L CB 0.430 42.196 42.059 -0.489 0.000 0.973 50 L HN -0.006 nan 8.230 nan 0.000 0.461 51 Y N 1.467 121.756 120.300 -0.019 0.000 2.658 51 Y HA 0.434 4.984 4.550 0.000 0.000 0.362 51 Y C -2.224 173.674 175.900 -0.004 0.000 1.017 51 Y CA -3.261 54.833 58.100 -0.010 0.000 1.134 51 Y CB -0.258 38.196 38.460 -0.010 0.000 1.144 51 Y HN 0.062 nan 8.280 nan 0.000 0.655 52 P HA -0.009 nan 4.420 nan 0.000 0.267 52 P C -0.134 177.201 177.300 0.059 0.000 1.200 52 P CA 0.212 63.348 63.100 0.061 0.000 0.772 52 P CB 1.801 33.517 31.700 0.028 0.000 0.855 53 V N 3.637 123.567 119.914 0.026 0.000 2.383 53 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 53 V C 0.772 176.807 176.094 -0.098 0.000 1.036 53 V CA -0.413 61.867 62.300 -0.034 0.000 0.889 53 V CB 1.255 33.042 31.823 -0.059 0.000 0.985 53 V HN 0.445 nan 8.190 nan 0.000 0.459 54 V N 2.253 122.101 119.914 -0.109 0.000 2.919 54 V HA 0.707 4.827 4.120 -0.000 0.000 0.316 54 V C -0.843 175.131 176.094 -0.199 0.000 1.077 54 V CA -0.850 61.395 62.300 -0.091 0.000 0.977 54 V CB 1.937 33.767 31.823 0.012 0.000 1.039 54 V HN 0.869 nan 8.190 nan 0.000 0.441 55 H N 2.652 121.830 119.070 0.180 0.000 2.505 55 H HA 0.793 5.349 4.556 -0.000 0.000 0.338 55 H C -0.751 174.696 175.328 0.198 0.000 1.057 55 H CA -0.397 55.774 56.048 0.205 0.000 1.202 55 H CB 1.655 31.497 29.762 0.134 0.000 1.466 55 H HN 0.710 nan 8.280 nan 0.000 0.499 56 I N 3.063 123.850 120.570 0.362 0.000 2.500 56 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 56 I C 0.764 177.037 176.117 0.260 0.000 1.063 56 I CA -0.326 61.104 61.300 0.216 0.000 1.062 56 I CB 1.577 39.588 38.000 0.018 0.000 1.223 56 I HN 0.931 nan 8.210 nan 0.000 0.435 57 G N 5.324 114.221 108.800 0.162 0.000 2.527 57 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.268 57 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.268 57 G C 0.048 175.032 174.900 0.139 0.000 1.175 57 G CA 0.439 45.620 45.100 0.135 0.000 0.962 57 G HN 0.675 nan 8.290 nan 0.000 0.560 58 D N 1.969 122.440 120.400 0.119 0.000 2.587 58 D HA 0.415 5.055 4.640 -0.000 0.000 0.233 58 D C 0.405 176.755 176.300 0.083 0.000 1.213 58 D CA 0.272 54.325 54.000 0.088 0.000 0.827 58 D CB -0.045 40.784 40.800 0.049 0.000 1.006 58 D HN 0.468 nan 8.370 nan 0.000 0.490 59 E N -0.830 119.447 120.200 0.129 0.000 2.312 59 E HA 0.491 4.841 4.350 -0.000 0.000 0.267 59 E C -0.798 175.793 176.600 -0.015 0.000 0.894 59 E CA -0.888 55.505 56.400 -0.011 0.000 0.773 59 E CB 1.935 31.549 29.700 -0.143 0.000 1.241 59 E HN -0.155 nan 8.360 nan 0.000 0.432 60 S N 1.046 116.609 115.700 -0.227 0.000 2.541 60 S HA 0.504 4.974 4.470 -0.000 0.000 0.283 60 S C -1.353 172.963 174.600 -0.473 0.000 1.196 60 S CA -0.656 57.396 58.200 -0.247 0.000 1.062 60 S CB 0.421 63.515 63.200 -0.176 0.000 1.009 60 S HN 0.296 nan 8.310 nan 0.000 0.502 61 W N 1.506 122.719 121.300 -0.144 0.000 2.936 61 W HA 0.551 5.211 4.660 -0.000 0.000 0.338 61 W C -0.073 176.396 176.519 -0.082 0.000 1.121 61 W CA -0.894 56.400 57.345 -0.086 0.000 1.209 61 W CB 0.893 30.317 29.460 -0.060 0.000 1.420 61 W HN 0.210 nan 8.180 nan 0.000 0.516 62 R N 2.325 122.935 120.500 0.184 0.000 2.346 62 R HA 0.484 4.824 4.340 -0.000 0.000 0.311 62 R C -0.455 175.945 176.300 0.167 0.000 0.983 62 R CA -0.937 55.236 56.100 0.123 0.000 0.880 62 R CB 1.528 31.859 30.300 0.052 0.000 1.100 62 R HN 0.556 nan 8.270 nan 0.000 0.453 63 M N 3.899 123.596 119.600 0.162 0.000 2.143 63 M HA 0.211 4.691 4.480 -0.000 0.000 0.348 63 M C 0.179 176.621 176.300 0.237 0.000 1.375 63 M CA -0.111 55.284 55.300 0.158 0.000 1.124 63 M CB 0.756 33.423 32.600 0.112 0.000 1.669 63 M HN 0.105 nan 8.290 nan 0.000 0.469 64 M N 3.358 123.083 119.600 0.209 0.000 3.436 64 M HA 0.106 4.586 4.480 -0.000 0.000 0.240 64 M C 1.166 177.590 176.300 0.207 0.000 1.469 64 M CA 0.234 55.694 55.300 0.266 0.000 1.622 64 M CB -1.326 31.362 32.600 0.147 0.000 1.098 64 M HN 0.631 nan 8.290 nan 0.000 0.568 65 T N 0.438 115.079 114.554 0.145 0.000 2.653 65 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 65 T C 1.719 176.374 174.700 -0.075 0.000 1.035 65 T CA 2.485 64.553 62.100 -0.053 0.000 1.154 65 T CB -0.318 68.399 68.868 -0.251 0.000 0.862 65 T HN 0.706 nan 8.240 nan 0.000 0.441 66 T N -0.306 114.230 114.554 -0.029 0.000 3.155 66 T HA -0.020 4.329 4.350 -0.000 0.000 0.264 66 T C 0.843 175.548 174.700 0.009 0.000 1.160 66 T CA 0.661 62.740 62.100 -0.035 0.000 1.075 66 T CB -0.094 68.796 68.868 0.036 0.000 0.921 66 T HN 0.257 nan 8.240 nan 0.000 0.533 67 D N 0.526 120.951 120.400 0.041 0.000 2.538 67 D HA 0.247 4.887 4.640 -0.000 0.000 0.231 67 D C 0.304 176.617 176.300 0.022 0.000 1.229 67 D CA -0.235 53.785 54.000 0.035 0.000 0.828 67 D CB 0.198 41.030 40.800 0.053 0.000 1.035 67 D HN 0.465 nan 8.370 nan 0.000 0.495 68 M N 1.419 121.023 119.600 0.008 0.000 2.246 68 M HA 0.158 4.638 4.480 -0.000 0.000 0.327 68 M C -0.496 175.807 176.300 0.004 0.000 1.090 68 M CA 0.693 56.000 55.300 0.011 0.000 1.087 68 M CB 0.441 33.050 32.600 0.014 0.000 1.587 68 M HN 0.066 nan 8.290 nan 0.000 0.444 69 A N 3.167 125.978 122.820 -0.015 0.000 2.612 69 A HA 0.529 4.849 4.320 -0.000 0.000 0.293 69 A C -1.216 176.328 177.584 -0.067 0.000 1.075 69 A CA -0.665 51.351 52.037 -0.034 0.000 0.680 69 A CB 1.650 20.626 19.000 -0.040 0.000 1.279 69 A HN 0.672 nan 8.150 nan 0.000 0.411 70 S N 0.271 115.934 115.700 -0.062 0.000 2.430 70 S HA 0.564 5.034 4.470 -0.000 0.000 0.289 70 S C -0.679 173.854 174.600 -0.113 0.000 1.143 70 S CA -0.278 57.875 58.200 -0.079 0.000 1.067 70 S CB 0.046 63.215 63.200 -0.053 0.000 0.964 70 S HN 0.893 nan 8.310 nan 0.000 0.485 71 V N 8.415 128.228 119.914 -0.168 0.000 2.555 71 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 71 V C -2.070 173.920 176.094 -0.173 0.000 1.038 71 V CA -2.045 60.129 62.300 -0.209 0.000 0.887 71 V CB 2.065 33.653 31.823 -0.392 0.000 0.991 71 V HN 0.728 nan 8.190 nan 0.000 0.434 72 P HA 0.073 nan 4.420 nan 0.000 0.271 72 P C 1.060 178.280 177.300 -0.132 0.000 1.216 72 P CA 0.088 63.116 63.100 -0.120 0.000 0.771 72 P CB 1.285 32.923 31.700 -0.103 0.000 0.864 73 V N 1.361 121.208 119.914 -0.112 0.000 2.568 73 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 73 V C 2.027 178.057 176.094 -0.107 0.000 1.072 73 V CA 2.295 64.526 62.300 -0.114 0.000 1.084 73 V CB -2.239 29.525 31.823 -0.098 0.000 0.676 73 V HN 0.612 nan 8.190 nan 0.000 0.469 74 S N -0.235 115.407 115.700 -0.096 0.000 2.547 74 S HA 0.032 4.502 4.470 -0.000 0.000 0.235 74 S C 1.518 176.055 174.600 -0.105 0.000 0.980 74 S CA 1.120 59.269 58.200 -0.086 0.000 0.941 74 S CB -0.068 63.089 63.200 -0.072 0.000 0.763 74 S HN 0.523 nan 8.310 nan 0.000 0.532 75 V N 0.814 120.642 119.914 -0.143 0.000 3.660 75 V HA 0.354 4.474 4.120 -0.000 0.000 0.276 75 V C 0.671 176.680 176.094 -0.142 0.000 1.317 75 V CA -0.039 62.131 62.300 -0.216 0.000 1.097 75 V CB -0.363 31.243 31.823 -0.362 0.000 0.863 75 V HN 0.479 nan 8.190 nan 0.000 0.438 76 I N 1.789 122.327 120.570 -0.052 0.000 2.421 76 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 76 I C 1.385 177.492 176.117 -0.016 0.000 1.089 76 I CA 0.308 61.643 61.300 0.059 0.000 1.354 76 I CB 0.571 38.495 38.000 -0.127 0.000 1.413 76 I HN 0.245 nan 8.210 nan 0.000 0.513 77 G N 6.434 115.270 108.800 0.059 0.000 2.873 77 G HA2 0.156 4.116 3.960 -0.000 0.000 0.170 77 G HA3 0.156 4.116 3.960 -0.000 0.000 0.170 77 G C 0.065 175.030 174.900 0.108 0.000 1.608 77 G CA -0.417 44.719 45.100 0.059 0.000 1.084 77 G HN 0.537 nan 8.290 nan 0.000 0.563 78 E N 0.987 121.243 120.200 0.095 0.000 2.373 78 E HA 0.079 4.429 4.350 -0.000 0.000 0.267 78 E C -0.051 176.625 176.600 0.127 0.000 1.032 78 E CA -0.044 56.416 56.400 0.099 0.000 0.889 78 E CB 1.391 31.114 29.700 0.037 0.000 0.984 78 E HN 0.513 nan 8.360 nan 0.000 0.425 79 E N 1.737 121.998 120.200 0.102 0.000 2.344 79 E HA 0.079 4.429 4.350 -0.000 0.000 0.270 79 E C 0.014 176.525 176.600 -0.149 0.000 1.021 79 E CA -0.214 56.112 56.400 -0.124 0.000 0.887 79 E CB 0.813 30.459 29.700 -0.090 0.000 0.997 79 E HN 0.203 nan 8.360 nan 0.000 0.429 80 V N 3.400 123.168 119.914 -0.243 0.000 3.212 80 V HA 0.359 4.479 4.120 -0.000 0.000 0.244 80 V C 0.240 176.240 176.094 -0.158 0.000 1.151 80 V CA 0.913 63.105 62.300 -0.179 0.000 1.119 80 V CB 0.531 32.223 31.823 -0.219 0.000 0.838 80 V HN 0.756 nan 8.190 nan 0.000 0.470 81 A N -0.715 121.984 122.820 -0.202 0.000 2.586 81 A HA 0.637 4.957 4.320 -0.000 0.000 0.290 81 A C -2.211 175.293 177.584 -0.133 0.000 1.086 81 A CA -0.346 51.616 52.037 -0.126 0.000 0.665 81 A CB 1.583 20.523 19.000 -0.100 0.000 1.279 81 A HN 0.036 nan 8.150 nan 0.000 0.423 82 D N 0.984 121.357 120.400 -0.045 0.000 2.505 82 D HA 0.480 5.120 4.640 -0.000 0.000 0.250 82 D C -0.528 175.785 176.300 0.021 0.000 1.164 82 D CA -0.201 53.793 54.000 -0.010 0.000 0.870 82 D CB 1.185 42.000 40.800 0.025 0.000 1.160 82 D HN 0.383 nan 8.370 nan 0.000 0.549 83 L N 2.905 124.108 121.223 -0.034 0.000 2.848 83 L HA 0.136 4.476 4.340 -0.000 0.000 0.240 83 L C 1.852 178.531 176.870 -0.319 0.000 1.232 83 L CA -0.211 54.497 54.840 -0.220 0.000 1.031 83 L CB 0.080 42.035 42.059 -0.174 0.000 1.338 83 L HN 0.225 nan 8.230 nan 0.000 0.509 84 S N -0.050 115.579 115.700 -0.119 0.000 2.387 84 S HA -0.207 4.263 4.470 -0.000 0.000 0.230 84 S C 1.956 176.393 174.600 -0.273 0.000 1.035 84 S CA 1.673 59.770 58.200 -0.170 0.000 1.014 84 S CB -0.345 62.888 63.200 0.054 0.000 0.836 84 S HN 0.668 nan 8.310 nan 0.000 0.466 85 H N -0.109 118.888 119.070 -0.121 0.000 2.545 85 H HA 0.149 4.705 4.556 -0.000 0.000 0.282 85 H C 1.071 176.325 175.328 -0.124 0.000 1.020 85 H CA 0.646 56.634 56.048 -0.100 0.000 1.243 85 H CB -0.130 29.604 29.762 -0.047 0.000 1.377 85 H HN 0.162 nan 8.280 nan 0.000 0.581 86 R N 1.231 121.422 120.500 -0.515 0.000 2.427 86 R HA 0.054 4.394 4.340 -0.000 0.000 0.262 86 R C 1.774 177.855 176.300 -0.364 0.000 0.943 86 R CA 0.225 56.117 56.100 -0.348 0.000 1.081 86 R CB -0.050 30.041 30.300 -0.349 0.000 1.166 86 R HN 0.599 nan 8.270 nan 0.000 0.534 87 E N 1.416 121.291 120.200 -0.542 0.000 2.108 87 E HA -0.265 4.085 4.350 -0.000 0.000 0.203 87 E C 1.401 177.829 176.600 -0.286 0.000 1.022 87 E CA 1.516 57.488 56.400 -0.712 0.000 0.823 87 E CB 0.020 29.335 29.700 -0.642 0.000 0.744 87 E HN 0.297 nan 8.360 nan 0.000 0.456 88 N N 0.027 118.630 118.700 -0.161 0.000 2.120 88 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 88 N C 1.406 176.892 175.510 -0.039 0.000 1.024 88 N CA 1.536 54.549 53.050 -0.062 0.000 0.852 88 N CB -0.116 38.349 38.487 -0.037 0.000 1.003 88 N HN 0.273 nan 8.380 nan 0.000 0.424 89 D N 0.897 121.264 120.400 -0.055 0.000 2.144 89 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 89 D C 2.063 178.352 176.300 -0.018 0.000 0.978 89 D CA 0.513 54.495 54.000 -0.029 0.000 0.833 89 D CB -0.090 40.695 40.800 -0.025 0.000 0.961 89 D HN 0.361 nan 8.370 nan 0.000 0.470 90 I N 0.799 121.351 120.570 -0.030 0.000 2.252 90 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 90 I C 2.484 178.653 176.117 0.087 0.000 1.102 90 I CA 0.860 62.182 61.300 0.038 0.000 1.385 90 I CB -0.127 37.925 38.000 0.086 0.000 1.064 90 I HN -0.087 nan 8.210 nan 0.000 0.414 91 K N 1.225 121.679 120.400 0.090 0.000 2.057 91 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 91 K C 1.941 178.595 176.600 0.091 0.000 1.049 91 K CA 1.495 57.857 56.287 0.126 0.000 0.931 91 K CB -0.066 32.505 32.500 0.118 0.000 0.714 91 K HN 0.309 nan 8.250 nan 0.000 0.440 92 N N 0.086 118.817 118.700 0.052 0.000 2.166 92 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 92 N C 1.734 177.247 175.510 0.005 0.000 1.019 92 N CA 1.138 54.210 53.050 0.037 0.000 0.856 92 N CB -0.066 38.433 38.487 0.020 0.000 0.993 92 N HN 0.285 nan 8.380 nan 0.000 0.426 93 A N 1.481 124.290 122.820 -0.020 0.000 1.898 93 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 93 A C 2.213 179.724 177.584 -0.122 0.000 1.181 93 A CA 0.866 52.851 52.037 -0.086 0.000 0.620 93 A CB -0.531 18.417 19.000 -0.087 0.000 0.819 93 A HN 0.159 nan 8.150 nan 0.000 0.442 94 I N -0.019 120.522 120.570 -0.048 0.000 2.202 94 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 94 I C 2.015 178.119 176.117 -0.022 0.000 1.091 94 I CA 1.144 62.418 61.300 -0.044 0.000 1.368 94 I CB -0.418 37.651 38.000 0.115 0.000 1.058 94 I HN 0.272 nan 8.210 nan 0.000 0.410 95 N N 0.701 119.450 118.700 0.082 0.000 2.244 95 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 95 N C 1.748 177.275 175.510 0.029 0.000 1.016 95 N CA 1.037 54.183 53.050 0.159 0.000 0.866 95 N CB -0.320 38.316 38.487 0.249 0.000 0.980 95 N HN 0.228 nan 8.380 nan 0.000 0.430 96 L N 0.646 121.842 121.223 -0.045 0.000 2.072 96 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 96 L C 2.196 178.948 176.870 -0.196 0.000 1.079 96 L CA 1.331 56.122 54.840 -0.081 0.000 0.752 96 L CB -0.540 41.465 42.059 -0.091 0.000 0.906 96 L HN 0.107 nan 8.230 nan 0.000 0.436 97 M N -1.878 117.516 119.600 -0.343 0.000 2.159 97 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 97 M C 1.752 177.663 176.300 -0.649 0.000 1.063 97 M CA 1.937 56.923 55.300 -0.523 0.000 1.110 97 M CB -0.092 32.082 32.600 -0.710 0.000 1.374 97 M HN 0.264 nan 8.290 nan 0.000 0.411 98 F N -1.530 118.099 119.950 -0.535 0.000 2.188 98 F HA 0.023 4.550 4.527 -0.000 0.000 0.289 98 F C 1.267 176.516 175.800 -0.918 0.000 1.082 98 F CA 1.158 58.568 58.000 -0.984 0.000 1.282 98 F CB -0.759 37.220 39.000 -1.701 0.000 1.060 98 F HN 0.197 nan 8.300 nan 0.000 0.493 99 W N -0.272 121.137 121.300 0.181 0.000 3.239 99 W HA 0.436 5.096 4.660 0.000 0.000 0.348 99 W C 1.549 178.099 176.519 0.051 0.000 1.183 99 W CA 0.111 57.517 57.345 0.101 0.000 1.819 99 W CB -0.452 29.061 29.460 0.089 0.000 1.091 99 W HN 0.144 nan 8.180 nan 0.000 0.629 100 G N 3.059 111.916 108.800 0.094 0.000 2.402 100 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.300 100 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.300 100 G C 0.660 175.612 174.900 0.087 0.000 0.987 100 G CA 0.541 45.675 45.100 0.057 0.000 0.881 100 G HN 0.579 nan 8.290 nan 0.000 0.512 101 I N 0.000 120.646 120.570 0.126 0.000 2.984 101 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 101 I CA 0.000 61.368 61.300 0.113 0.000 1.566 101 I CB 0.000 38.064 38.000 0.107 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494