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 1ul3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKVEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRXX XXXXXXXXXX DATA SEQUENCE XXXEFLQKLK IEIVVDEGQV DMVVDKLVSA ARTGEIGDGK IFISPVDSVV DATA SEQUENCE RIRTGEKDTE 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.322 121.729 120.400 0.012 0.000 2.385 2 K HA 0.652 4.972 4.320 0.000 0.000 0.248 2 K C -1.462 175.150 176.600 0.020 0.000 0.955 2 K CA -0.822 55.475 56.287 0.017 0.000 0.816 2 K CB 2.532 35.044 32.500 0.020 0.000 1.250 2 K HN 0.696 nan 8.250 nan 0.000 0.434 3 K N 1.034 121.449 120.400 0.026 0.000 2.227 3 K HA 0.317 4.637 4.320 0.000 0.000 0.280 3 K C -1.084 175.543 176.600 0.046 0.000 1.041 3 K CA -0.421 55.885 56.287 0.032 0.000 0.905 3 K CB 0.871 33.392 32.500 0.034 0.000 1.068 3 K HN 0.284 nan 8.250 nan 0.000 0.470 4 V N 4.895 124.834 119.914 0.040 0.000 2.350 4 V HA 0.294 4.414 4.120 0.000 0.000 0.285 4 V C -0.576 175.543 176.094 0.041 0.000 1.014 4 V CA -0.721 61.605 62.300 0.043 0.000 0.831 4 V CB 1.182 33.019 31.823 0.023 0.000 1.000 4 V HN 0.832 nan 8.190 nan 0.000 0.433 5 E N 4.149 124.389 120.200 0.066 0.000 2.102 5 E HA 0.679 5.029 4.350 0.000 0.000 0.263 5 E C -0.485 176.087 176.600 -0.047 0.000 0.894 5 E CA -0.546 55.883 56.400 0.050 0.000 0.746 5 E CB 1.398 31.192 29.700 0.155 0.000 1.129 5 E HN 0.793 nan 8.360 nan 0.000 0.416 6 A N 5.874 128.654 122.820 -0.067 0.000 2.276 6 A HA 0.484 4.804 4.320 0.000 0.000 0.316 6 A C -0.580 176.925 177.584 -0.132 0.000 1.229 6 A CA -0.728 51.237 52.037 -0.119 0.000 0.851 6 A CB 0.562 19.514 19.000 -0.080 0.000 1.165 6 A HN 0.593 nan 8.150 nan 0.000 0.513 7 I N 4.820 125.276 120.570 -0.191 0.000 2.330 7 I HA 0.365 4.535 4.170 0.000 0.000 0.286 7 I C 0.071 176.104 176.117 -0.140 0.000 1.025 7 I CA -0.086 61.120 61.300 -0.156 0.000 1.197 7 I CB 0.052 37.934 38.000 -0.196 0.000 1.358 7 I HN 0.686 nan 8.210 nan 0.000 0.467 8 I N 3.193 123.688 120.570 -0.124 0.000 3.108 8 I HA 0.632 4.802 4.170 0.000 0.000 0.312 8 I C -0.028 175.972 176.117 -0.196 0.000 1.095 8 I CA -1.305 59.904 61.300 -0.152 0.000 1.000 8 I CB 1.880 39.794 38.000 -0.143 0.000 1.229 8 I HN 0.326 nan 8.210 nan 0.000 0.454 9 R N 2.589 122.905 120.500 -0.306 0.000 2.489 9 R HA 0.191 4.531 4.340 0.000 0.000 0.287 9 R C -1.820 174.200 176.300 -0.467 0.000 1.053 9 R CA -1.070 54.737 56.100 -0.488 0.000 1.036 9 R CB 0.243 29.984 30.300 -0.931 0.000 0.966 9 R HN 0.477 nan 8.270 nan 0.000 0.432 10 P HA -0.218 nan 4.420 nan 0.000 0.216 10 P C 0.735 177.984 177.300 -0.084 0.000 1.154 10 P CA 1.430 64.450 63.100 -0.134 0.000 0.865 10 P CB -0.035 31.647 31.700 -0.031 0.000 0.789 11 F N -1.115 118.829 119.950 -0.009 0.000 2.722 11 F HA 0.076 4.604 4.527 0.000 0.000 0.298 11 F C 1.192 176.986 175.800 -0.009 0.000 1.175 11 F CA 0.559 58.553 58.000 -0.009 0.000 1.462 11 F CB -1.130 37.863 39.000 -0.011 0.000 1.111 11 F HN -0.175 nan 8.300 nan 0.000 0.592 12 K N 0.442 120.777 120.400 -0.109 0.000 2.374 12 K HA 0.130 4.450 4.320 0.000 0.000 0.196 12 K C 1.706 178.293 176.600 -0.022 0.000 1.023 12 K CA 0.097 56.361 56.287 -0.038 0.000 1.103 12 K CB -0.009 32.398 32.500 -0.155 0.000 0.848 12 K HN 0.316 nan 8.250 nan 0.000 0.528 13 L N 3.172 124.382 121.223 -0.022 0.000 1.990 13 L HA -0.270 4.070 4.340 0.000 0.000 0.213 13 L C 1.545 178.419 176.870 0.006 0.000 1.072 13 L CA 2.347 57.180 54.840 -0.012 0.000 0.755 13 L CB -0.639 41.417 42.059 -0.005 0.000 0.889 13 L HN 0.235 nan 8.230 nan 0.000 0.432 14 D N -1.154 119.261 120.400 0.025 0.000 2.104 14 D HA -0.295 4.345 4.640 0.000 0.000 0.194 14 D C 1.969 178.282 176.300 0.021 0.000 0.994 14 D CA 1.777 55.792 54.000 0.025 0.000 0.830 14 D CB -0.696 40.125 40.800 0.034 0.000 0.959 14 D HN 0.643 nan 8.370 nan 0.000 0.452 15 E N 0.154 120.371 120.200 0.029 0.000 2.077 15 E HA -0.141 4.210 4.350 0.000 0.000 0.193 15 E C 2.086 178.692 176.600 0.010 0.000 0.989 15 E CA 0.919 57.333 56.400 0.024 0.000 0.800 15 E CB 0.123 29.845 29.700 0.037 0.000 0.746 15 E HN 0.171 nan 8.360 nan 0.000 0.452 16 V N 1.303 121.217 119.914 0.001 0.000 2.358 16 V HA -0.244 3.876 4.120 0.000 0.000 0.246 16 V C 2.444 178.536 176.094 -0.004 0.000 1.047 16 V CA 2.024 64.319 62.300 -0.008 0.000 1.035 16 V CB -0.505 31.304 31.823 -0.023 0.000 0.658 16 V HN 0.262 nan 8.190 nan 0.000 0.452 17 K N 0.212 120.611 120.400 -0.001 0.000 2.032 17 K HA -0.191 4.129 4.320 0.000 0.000 0.209 17 K C 2.095 178.697 176.600 0.003 0.000 1.048 17 K CA 1.917 58.205 56.287 0.001 0.000 0.927 17 K CB -0.291 32.211 32.500 0.004 0.000 0.712 17 K HN 0.413 nan 8.250 nan 0.000 0.441 18 I N 0.925 121.498 120.570 0.005 0.000 2.208 18 I HA -0.283 3.887 4.170 0.000 0.000 0.245 18 I C 2.490 178.609 176.117 0.004 0.000 1.097 18 I CA 1.263 62.566 61.300 0.006 0.000 1.363 18 I CB -0.376 37.629 38.000 0.008 0.000 1.051 18 I HN 0.298 nan 8.210 nan 0.000 0.413 19 A N 0.723 123.544 122.820 0.003 0.000 1.902 19 A HA -0.155 4.165 4.320 0.000 0.000 0.217 19 A C 2.212 179.796 177.584 0.001 0.000 1.181 19 A CA 1.290 53.328 52.037 0.002 0.000 0.623 19 A CB -0.572 18.428 19.000 -0.000 0.000 0.818 19 A HN 0.295 nan 8.150 nan 0.000 0.443 20 L N -0.334 120.889 121.223 -0.000 0.000 2.093 20 L HA -0.102 4.238 4.340 0.000 0.000 0.208 20 L C 2.643 179.514 176.870 0.001 0.000 1.085 20 L CA 1.341 56.180 54.840 -0.000 0.000 0.755 20 L CB -1.364 40.694 42.059 -0.002 0.000 0.904 20 L HN 0.249 nan 8.230 nan 0.000 0.435 21 V N 0.350 120.266 119.914 0.002 0.000 2.295 21 V HA -0.250 3.870 4.120 0.000 0.000 0.246 21 V C 2.265 178.361 176.094 0.003 0.000 1.049 21 V CA 1.503 63.804 62.300 0.003 0.000 1.024 21 V CB -0.594 31.230 31.823 0.003 0.000 0.648 21 V HN 0.453 nan 8.190 nan 0.000 0.447 22 N N 0.747 119.449 118.700 0.003 0.000 2.244 22 N HA -0.071 4.669 4.740 0.000 0.000 0.183 22 N C 1.642 177.154 175.510 0.002 0.000 1.016 22 N CA 1.458 54.510 53.050 0.003 0.000 0.866 22 N CB -0.430 38.059 38.487 0.003 0.000 0.980 22 N HN 0.503 nan 8.380 nan 0.000 0.430 23 A N -0.197 122.624 122.820 0.002 0.000 2.235 23 A HA 0.373 4.694 4.320 0.000 0.000 0.208 23 A C 1.534 179.119 177.584 0.002 0.000 1.172 23 A CA 0.899 52.937 52.037 0.002 0.000 0.786 23 A CB -0.441 18.560 19.000 0.002 0.000 0.804 23 A HN 0.331 nan 8.150 nan 0.000 0.479 24 G N -1.169 107.632 108.800 0.003 0.000 2.157 24 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 24 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 24 G C -0.017 174.885 174.900 0.003 0.000 0.979 24 G CA 0.101 45.203 45.100 0.003 0.000 0.650 24 G HN 0.310 nan 8.290 nan 0.000 0.529 25 I N 1.786 122.357 120.570 0.003 0.000 2.416 25 I HA 0.404 4.574 4.170 0.000 0.000 0.288 25 I C 0.950 177.068 176.117 0.003 0.000 1.051 25 I CA -0.920 60.382 61.300 0.003 0.000 1.375 25 I CB 0.969 38.971 38.000 0.002 0.000 1.407 25 I HN 0.360 nan 8.210 nan 0.000 0.516 26 V N 3.313 123.229 119.914 0.003 0.000 2.350 26 V HA 0.973 5.093 4.120 0.000 0.000 0.285 26 V C 0.185 176.281 176.094 0.004 0.000 1.014 26 V CA -0.469 61.833 62.300 0.003 0.000 0.831 26 V CB 0.644 32.469 31.823 0.003 0.000 1.000 26 V HN 1.135 nan 8.190 nan 0.000 0.433 27 G N 4.557 113.359 108.800 0.003 0.000 2.895 27 G HA2 0.288 4.248 3.960 0.000 0.000 0.686 27 G HA3 0.288 4.248 3.960 0.000 0.000 0.686 27 G C -1.130 173.772 174.900 0.004 0.000 1.108 27 G CA -0.264 44.838 45.100 0.004 0.000 0.761 27 G HN 2.221 nan 8.290 nan 0.000 0.611 28 M N 0.002 119.605 119.600 0.004 0.000 2.603 28 M HA 0.843 5.323 4.480 0.000 0.000 0.275 28 M C -0.352 175.950 176.300 0.004 0.000 1.226 28 M CA -0.516 54.786 55.300 0.003 0.000 0.870 28 M CB 2.211 34.811 32.600 0.001 0.000 1.716 28 M HN 1.601 nan 8.290 nan 0.000 0.482 29 T N 0.343 114.900 114.554 0.005 0.000 2.812 29 T HA 0.769 5.119 4.350 0.000 0.000 0.282 29 T C -0.994 173.709 174.700 0.005 0.000 0.990 29 T CA -0.595 61.508 62.100 0.006 0.000 0.960 29 T CB 1.416 70.289 68.868 0.008 0.000 0.948 29 T HN 0.623 nan 8.240 nan 0.000 0.438 30 V N 3.930 123.846 119.914 0.004 0.000 2.581 30 V HA 0.866 4.986 4.120 0.000 0.000 0.303 30 V C 0.129 176.226 176.094 0.004 0.000 1.041 30 V CA -0.683 61.618 62.300 0.001 0.000 0.907 30 V CB 1.725 33.547 31.823 -0.001 0.000 0.994 30 V HN 1.264 nan 8.190 nan 0.000 0.442 31 S N 2.184 117.887 115.700 0.004 0.000 2.579 31 S HA 0.628 5.098 4.470 0.000 0.000 0.272 31 S C -1.156 173.450 174.600 0.009 0.000 1.141 31 S CA -1.108 57.097 58.200 0.009 0.000 0.843 31 S CB 1.883 65.090 63.200 0.012 0.000 1.122 31 S HN 0.662 nan 8.310 nan 0.000 0.468 32 E N 0.766 120.974 120.200 0.013 0.000 2.259 32 E HA 0.577 4.927 4.350 0.000 0.000 0.281 32 E C -0.130 176.484 176.600 0.024 0.000 1.027 32 E CA -0.851 55.560 56.400 0.018 0.000 0.838 32 E CB 1.559 31.273 29.700 0.022 0.000 1.066 32 E HN 0.674 nan 8.360 nan 0.000 0.401 33 V N 0.075 120.006 119.914 0.030 0.000 3.181 33 V HA 0.607 4.727 4.120 0.000 0.000 0.308 33 V C -0.905 175.227 176.094 0.062 0.000 1.214 33 V CA -1.266 61.060 62.300 0.044 0.000 1.053 33 V CB 2.159 34.010 31.823 0.048 0.000 1.069 33 V HN 0.582 nan 8.190 nan 0.000 0.441 34 R N 0.910 121.462 120.500 0.087 0.000 2.343 34 R HA 0.677 5.018 4.340 0.000 0.000 0.320 34 R C 0.001 176.415 176.300 0.190 0.000 0.956 34 R CA -0.169 55.995 56.100 0.107 0.000 0.836 34 R CB 1.988 32.261 30.300 -0.044 0.000 1.151 34 R HN 1.159 nan 8.270 nan 0.000 0.450 35 G N 3.154 112.031 108.800 0.127 0.000 2.319 35 G HA2 0.440 4.400 3.960 0.000 0.000 0.308 35 G HA3 0.440 4.400 3.960 0.000 0.000 0.308 35 G C -0.848 174.117 174.900 0.109 0.000 1.117 35 G CA -0.292 44.897 45.100 0.149 0.000 0.903 35 G HN 0.338 nan 8.290 nan 0.000 0.436 36 F N 1.890 121.895 119.950 0.091 0.000 2.415 36 F HA 0.585 5.112 4.527 0.000 0.000 0.348 36 F C 1.016 176.858 175.800 0.070 0.000 1.119 36 F CA -0.332 57.729 58.000 0.102 0.000 1.069 36 F CB 2.069 41.116 39.000 0.078 0.000 1.124 36 F HN 0.587 nan 8.300 nan 0.000 0.472 37 G N 1.212 110.118 108.800 0.176 0.000 2.702 37 G HA2 0.666 4.627 3.960 0.000 0.000 0.254 37 G HA3 0.666 4.627 3.960 0.000 0.000 0.254 37 G C -0.049 174.920 174.900 0.115 0.000 1.380 37 G CA -0.562 44.608 45.100 0.116 0.000 1.042 37 G HN 0.792 nan 8.290 nan 0.000 0.557 55 F N 1.022 120.734 119.950 -0.397 0.000 2.532 55 F HA 0.862 5.389 4.527 0.000 0.000 0.321 55 F C -0.752 174.831 175.800 -0.362 0.000 1.089 55 F CA -1.457 56.129 58.000 -0.690 0.000 0.926 55 F CB 1.538 39.676 39.000 -1.437 0.000 1.168 55 F HN 0.452 nan 8.300 nan 0.000 0.459 56 L N 4.104 125.261 121.223 -0.111 0.000 2.381 56 L HA 0.399 4.739 4.340 0.000 0.000 0.268 56 L C -0.533 176.384 176.870 0.078 0.000 0.997 56 L CA -1.254 53.517 54.840 -0.115 0.000 0.818 56 L CB 2.104 44.104 42.059 -0.097 0.000 1.310 56 L HN 0.592 nan 8.230 nan 0.000 0.416 57 Q N 2.915 122.754 119.800 0.065 0.000 2.332 57 Q HA 0.340 4.680 4.340 0.000 0.000 0.263 57 Q C -0.809 175.204 176.000 0.023 0.000 0.979 57 Q CA 0.445 56.308 55.803 0.101 0.000 0.885 57 Q CB 1.612 30.402 28.738 0.086 0.000 1.218 57 Q HN 0.483 nan 8.270 nan 0.000 0.405 58 K N 1.389 121.800 120.400 0.019 0.000 2.469 58 K HA 0.611 4.931 4.320 0.000 0.000 0.268 58 K C -0.951 175.635 176.600 -0.023 0.000 1.027 58 K CA -0.795 55.474 56.287 -0.030 0.000 0.893 58 K CB 1.662 34.139 32.500 -0.038 0.000 1.460 58 K HN 0.363 nan 8.250 nan 0.000 0.449 59 L N 1.540 122.734 121.223 -0.049 0.000 2.346 59 L HA 0.492 4.832 4.340 0.000 0.000 0.276 59 L C -0.504 176.342 176.870 -0.040 0.000 1.006 59 L CA -0.831 53.988 54.840 -0.035 0.000 0.817 59 L CB 1.857 43.892 42.059 -0.041 0.000 1.272 59 L HN 0.445 nan 8.230 nan 0.000 0.421 60 K N 4.018 124.406 120.400 -0.021 0.000 2.213 60 K HA 0.585 4.905 4.320 0.000 0.000 0.270 60 K C -1.179 175.412 176.600 -0.016 0.000 1.002 60 K CA -0.447 55.828 56.287 -0.020 0.000 0.868 60 K CB 1.113 33.616 32.500 0.005 0.000 1.093 60 K HN 0.541 nan 8.250 nan 0.000 0.454 61 I N 3.977 124.533 120.570 -0.024 0.000 2.378 61 I HA 0.228 4.398 4.170 0.000 0.000 0.291 61 I C -0.467 175.647 176.117 -0.005 0.000 0.992 61 I CA -0.684 60.607 61.300 -0.016 0.000 1.154 61 I CB 1.854 39.839 38.000 -0.025 0.000 1.315 61 I HN 0.586 nan 8.210 nan 0.000 0.448 62 E N 7.555 127.758 120.200 0.005 0.000 2.176 62 E HA 0.669 5.019 4.350 0.000 0.000 0.267 62 E C -0.927 175.680 176.600 0.011 0.000 0.893 62 E CA -0.589 55.820 56.400 0.015 0.000 0.761 62 E CB 2.770 32.483 29.700 0.021 0.000 1.133 62 E HN 0.520 nan 8.360 nan 0.000 0.409 63 I N -1.681 118.897 120.570 0.013 0.000 3.191 63 I HA 0.708 4.878 4.170 0.000 0.000 0.313 63 I C -1.157 174.969 176.117 0.014 0.000 1.193 63 I CA -1.256 60.051 61.300 0.011 0.000 0.968 63 I CB 1.936 39.940 38.000 0.007 0.000 1.262 63 I HN 0.185 nan 8.210 nan 0.000 0.456 64 V N 2.884 122.805 119.914 0.012 0.000 2.656 64 V HA 0.660 4.780 4.120 0.000 0.000 0.307 64 V C -0.422 175.678 176.094 0.010 0.000 1.051 64 V CA -0.534 61.773 62.300 0.012 0.000 0.893 64 V CB 2.080 33.909 31.823 0.011 0.000 0.999 64 V HN 0.581 nan 8.190 nan 0.000 0.426 65 V N 2.546 122.466 119.914 0.011 0.000 2.841 65 V HA 0.466 4.587 4.120 0.000 0.000 0.310 65 V C -0.655 175.444 176.094 0.009 0.000 1.090 65 V CA -0.961 61.344 62.300 0.009 0.000 0.930 65 V CB 2.287 34.115 31.823 0.009 0.000 1.014 65 V HN 0.808 nan 8.190 nan 0.000 0.425 66 D N 2.005 122.409 120.400 0.007 0.000 2.399 66 D HA 0.082 4.722 4.640 0.000 0.000 0.241 66 D C 0.995 177.299 176.300 0.007 0.000 1.133 66 D CA 0.020 54.023 54.000 0.006 0.000 0.890 66 D CB 1.405 42.208 40.800 0.005 0.000 1.201 66 D HN 0.666 nan 8.370 nan 0.000 0.432 67 E N 1.739 121.943 120.200 0.007 0.000 2.095 67 E HA -0.207 4.143 4.350 0.000 0.000 0.212 67 E C 1.990 178.594 176.600 0.007 0.000 1.044 67 E CA 1.908 58.312 56.400 0.007 0.000 0.857 67 E CB -0.567 29.137 29.700 0.006 0.000 0.764 67 E HN 0.690 nan 8.360 nan 0.000 0.462 68 G N -1.267 107.536 108.800 0.005 0.000 2.625 68 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 68 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 68 G C 1.040 175.943 174.900 0.005 0.000 1.132 68 G CA 0.560 45.663 45.100 0.005 0.000 0.782 68 G HN 0.200 nan 8.290 nan 0.000 0.538 69 Q N -0.796 119.007 119.800 0.006 0.000 2.217 69 Q HA 0.286 4.626 4.340 0.000 0.000 0.217 69 Q C 2.260 178.263 176.000 0.006 0.000 0.844 69 Q CA -0.221 55.585 55.803 0.005 0.000 0.957 69 Q CB 0.770 29.511 28.738 0.005 0.000 1.127 69 Q HN 0.254 nan 8.270 nan 0.000 0.503 70 V N 0.872 120.791 119.914 0.008 0.000 2.255 70 V HA -0.293 3.828 4.120 0.000 0.000 0.247 70 V C 1.327 177.426 176.094 0.009 0.000 1.051 70 V CA 2.230 64.535 62.300 0.010 0.000 1.018 70 V CB -0.336 31.494 31.823 0.012 0.000 0.641 70 V HN 0.334 nan 8.190 nan 0.000 0.445 71 D N -0.602 119.803 120.400 0.008 0.000 2.123 71 D HA -0.190 4.450 4.640 0.000 0.000 0.196 71 D C 2.067 178.371 176.300 0.006 0.000 0.992 71 D CA 1.357 55.362 54.000 0.008 0.000 0.833 71 D CB -0.361 40.443 40.800 0.007 0.000 0.954 71 D HN 0.271 nan 8.370 nan 0.000 0.455 72 M N 0.711 120.313 119.600 0.005 0.000 2.067 72 M HA -0.132 4.348 4.480 0.000 0.000 0.260 72 M C 2.017 178.319 176.300 0.003 0.000 1.069 72 M CA 1.177 56.479 55.300 0.004 0.000 1.117 72 M CB -0.442 32.160 32.600 0.004 0.000 1.334 72 M HN -0.116 nan 8.290 nan 0.000 0.407 73 V N 0.097 120.013 119.914 0.003 0.000 2.343 73 V HA -0.241 3.880 4.120 0.000 0.000 0.247 73 V C 2.603 178.697 176.094 -0.000 0.000 1.051 73 V CA 1.596 63.897 62.300 0.002 0.000 1.036 73 V CB -0.868 30.957 31.823 0.003 0.000 0.654 73 V HN 0.351 nan 8.190 nan 0.000 0.451 74 V N 0.051 119.966 119.914 0.001 0.000 2.427 74 V HA -0.231 3.889 4.120 0.000 0.000 0.248 74 V C 2.264 178.356 176.094 -0.004 0.000 1.051 74 V CA 2.030 64.330 62.300 -0.001 0.000 1.048 74 V CB -0.664 31.162 31.823 0.004 0.000 0.666 74 V HN 0.549 nan 8.190 nan 0.000 0.456 75 D N -0.087 120.313 120.400 -0.001 0.000 2.117 75 D HA -0.119 4.521 4.640 0.000 0.000 0.197 75 D C 2.280 178.578 176.300 -0.003 0.000 0.987 75 D CA 0.945 54.945 54.000 -0.001 0.000 0.829 75 D CB -0.146 40.654 40.800 0.001 0.000 0.961 75 D HN 0.286 nan 8.370 nan 0.000 0.460 76 K N 0.554 120.953 120.400 -0.002 0.000 2.057 76 K HA -0.034 4.286 4.320 0.000 0.000 0.206 76 K C 2.330 178.926 176.600 -0.006 0.000 1.050 76 K CA 0.130 56.416 56.287 -0.003 0.000 0.935 76 K CB -0.665 31.834 32.500 -0.001 0.000 0.715 76 K HN 0.234 nan 8.250 nan 0.000 0.439 77 L N 0.856 122.073 121.223 -0.009 0.000 2.046 77 L HA -0.173 4.167 4.340 0.000 0.000 0.208 77 L C 2.239 179.096 176.870 -0.021 0.000 1.077 77 L CA 0.834 55.664 54.840 -0.017 0.000 0.747 77 L CB -0.133 41.913 42.059 -0.020 0.000 0.896 77 L HN -0.121 nan 8.230 nan 0.000 0.432 78 V N -1.006 118.897 119.914 -0.019 0.000 2.295 78 V HA -0.289 3.831 4.120 0.000 0.000 0.246 78 V C 2.546 178.631 176.094 -0.014 0.000 1.049 78 V CA 2.064 64.352 62.300 -0.021 0.000 1.024 78 V CB -0.329 31.485 31.823 -0.016 0.000 0.648 78 V HN 0.435 nan 8.190 nan 0.000 0.447 79 S N 0.146 115.841 115.700 -0.007 0.000 2.383 79 S HA -0.176 4.294 4.470 0.000 0.000 0.229 79 S C 2.127 176.727 174.600 0.001 0.000 1.030 79 S CA 1.454 59.653 58.200 -0.002 0.000 1.002 79 S CB -0.427 62.774 63.200 0.000 0.000 0.829 79 S HN 0.663 nan 8.310 nan 0.000 0.467 80 A N 1.052 123.871 122.820 -0.003 0.000 1.930 80 A HA 0.360 4.680 4.320 0.000 0.000 0.215 80 A C 2.218 179.800 177.584 -0.002 0.000 1.176 80 A CA 1.301 53.339 52.037 0.001 0.000 0.632 80 A CB -0.715 18.284 19.000 -0.002 0.000 0.819 80 A HN 0.497 nan 8.150 nan 0.000 0.445 81 A N -0.715 122.092 122.820 -0.021 0.000 2.123 81 A HA 0.162 4.482 4.320 0.000 0.000 0.214 81 A C 1.469 179.031 177.584 -0.037 0.000 1.152 81 A CA 0.229 52.239 52.037 -0.044 0.000 0.728 81 A CB -0.269 18.691 19.000 -0.067 0.000 0.814 81 A HN 0.486 nan 8.150 nan 0.000 0.464 82 R N 0.462 120.953 120.500 -0.016 0.000 2.643 82 R HA 0.212 4.552 4.340 0.000 0.000 0.270 82 R C 0.992 177.306 176.300 0.023 0.000 1.061 82 R CA 1.073 57.171 56.100 -0.005 0.000 1.107 82 R CB 0.461 30.759 30.300 -0.002 0.000 0.999 82 R HN 0.321 nan 8.270 nan 0.000 0.460 83 T N -0.436 114.137 114.554 0.032 0.000 2.966 83 T HA 0.239 4.589 4.350 0.000 0.000 0.254 83 T C 1.189 175.912 174.700 0.039 0.000 0.961 83 T CA 0.465 62.602 62.100 0.062 0.000 0.915 83 T CB 0.602 69.539 68.868 0.115 0.000 1.186 83 T HN 0.788 nan 8.240 nan 0.000 0.505 84 G N 1.222 110.037 108.800 0.024 0.000 2.213 84 G HA2 -0.162 3.799 3.960 0.000 0.000 0.236 84 G HA3 -0.162 3.799 3.960 0.000 0.000 0.236 84 G C -0.187 174.722 174.900 0.016 0.000 0.991 84 G CA 0.021 45.131 45.100 0.016 0.000 0.629 84 G HN 0.610 nan 8.290 nan 0.000 0.517 85 E N 0.313 120.526 120.200 0.023 0.000 2.248 85 E HA 0.552 4.902 4.350 0.000 0.000 0.272 85 E C 0.951 177.558 176.600 0.012 0.000 1.008 85 E CA -0.909 55.503 56.400 0.020 0.000 0.856 85 E CB 1.248 30.967 29.700 0.031 0.000 1.120 85 E HN 0.399 nan 8.360 nan 0.000 0.397 86 I N 0.981 121.555 120.570 0.007 0.000 2.752 86 I HA -0.009 4.161 4.170 0.000 0.000 0.289 86 I C 1.278 177.393 176.117 -0.003 0.000 1.197 86 I CA 1.300 62.601 61.300 0.002 0.000 1.432 86 I CB -0.043 37.958 38.000 0.002 0.000 1.359 86 I HN 0.813 nan 8.210 nan 0.000 0.571 87 G N 4.216 113.009 108.800 -0.011 0.000 2.135 87 G HA2 -0.189 3.771 3.960 0.000 0.000 0.183 87 G HA3 -0.189 3.771 3.960 0.000 0.000 0.183 87 G C 0.363 175.238 174.900 -0.042 0.000 1.004 87 G CA -0.192 44.894 45.100 -0.023 0.000 0.677 87 G HN 0.662 nan 8.290 nan 0.000 0.512 88 D N 0.506 120.882 120.400 -0.040 0.000 2.348 88 D HA 0.378 5.018 4.640 0.000 0.000 0.216 88 D C 1.842 178.091 176.300 -0.085 0.000 0.970 88 D CA 2.378 56.342 54.000 -0.061 0.000 0.889 88 D CB 0.047 40.824 40.800 -0.040 0.000 0.912 88 D HN 1.652 nan 8.370 nan 0.000 0.524 89 G N 0.411 109.165 108.800 -0.076 0.000 2.582 89 G HA2 -0.129 3.831 3.960 0.000 0.000 0.222 89 G HA3 -0.129 3.831 3.960 0.000 0.000 0.222 89 G C -0.763 174.066 174.900 -0.118 0.000 1.311 89 G CA -0.221 44.819 45.100 -0.101 0.000 0.915 89 G HN 0.401 nan 8.290 nan 0.000 0.528 90 K N -1.771 118.516 120.400 -0.188 0.000 2.578 90 K HA 0.787 5.107 4.320 0.000 0.000 0.287 90 K C -1.267 175.125 176.600 -0.348 0.000 1.010 90 K CA -1.205 54.942 56.287 -0.234 0.000 0.889 90 K CB 1.642 34.000 32.500 -0.236 0.000 1.514 90 K HN 0.772 nan 8.250 nan 0.000 0.424 91 I N 1.232 121.631 120.570 -0.285 0.000 2.498 91 I HA 0.405 4.575 4.170 0.000 0.000 0.290 91 I C -1.243 174.805 176.117 -0.116 0.000 1.032 91 I CA -0.957 60.204 61.300 -0.232 0.000 1.073 91 I CB 1.347 39.294 38.000 -0.088 0.000 1.251 91 I HN 0.409 nan 8.210 nan 0.000 0.426 92 F N 6.197 126.147 119.950 0.000 0.000 2.427 92 F HA 0.553 5.080 4.527 0.000 0.000 0.346 92 F C 0.135 175.935 175.800 -0.000 0.000 1.120 92 F CA -1.099 56.901 58.000 0.001 0.000 1.033 92 F CB 1.185 40.185 39.000 0.001 0.000 1.126 92 F HN 0.134 nan 8.300 nan 0.000 0.462 93 I N 3.311 124.000 120.570 0.198 0.000 2.389 93 I HA 0.476 4.646 4.170 0.000 0.000 0.288 93 I C -0.346 175.812 176.117 0.069 0.000 0.999 93 I CA -0.320 61.041 61.300 0.103 0.000 1.129 93 I CB 1.530 39.572 38.000 0.069 0.000 1.288 93 I HN 0.614 nan 8.210 nan 0.000 0.444 94 S N 6.694 122.424 115.700 0.050 0.000 2.627 94 S HA 0.697 5.167 4.470 0.000 0.000 0.283 94 S C -3.010 171.600 174.600 0.015 0.000 1.127 94 S CA -1.602 56.611 58.200 0.020 0.000 0.863 94 S CB 2.234 65.437 63.200 0.005 0.000 1.121 94 S HN 0.295 nan 8.310 nan 0.000 0.479 95 P HA 0.468 nan 4.420 nan 0.000 0.278 95 P C -1.131 176.172 177.300 0.005 0.000 1.238 95 P CA -0.434 62.669 63.100 0.005 0.000 0.794 95 P CB 1.007 32.707 31.700 0.000 0.000 0.955 96 V N 2.947 122.864 119.914 0.006 0.000 2.638 96 V HA 0.150 4.270 4.120 0.000 0.000 0.306 96 V C 0.780 176.876 176.094 0.004 0.000 1.052 96 V CA -0.307 61.996 62.300 0.005 0.000 0.885 96 V CB 1.964 33.792 31.823 0.008 0.000 0.999 96 V HN 0.499 nan 8.190 nan 0.000 0.424 97 D N 1.989 122.390 120.400 0.002 0.000 2.183 97 D HA 0.061 4.701 4.640 0.000 0.000 0.205 97 D C 0.789 177.091 176.300 0.002 0.000 0.962 97 D CA 1.331 55.332 54.000 0.001 0.000 0.849 97 D CB 0.652 41.453 40.800 0.000 0.000 0.978 97 D HN 0.704 nan 8.370 nan 0.000 0.488 98 S N -1.157 114.544 115.700 0.003 0.000 2.615 98 S HA 0.483 4.953 4.470 0.000 0.000 0.268 98 S C -1.221 173.381 174.600 0.004 0.000 1.146 98 S CA -1.001 57.201 58.200 0.003 0.000 0.818 98 S CB 2.092 65.294 63.200 0.002 0.000 1.111 98 S HN -0.157 nan 8.310 nan 0.000 0.465 99 V N 1.208 121.124 119.914 0.004 0.000 2.531 99 V HA 0.675 4.795 4.120 0.000 0.000 0.301 99 V C -0.860 175.236 176.094 0.003 0.000 1.034 99 V CA -0.611 61.691 62.300 0.004 0.000 0.865 99 V CB 1.655 33.481 31.823 0.005 0.000 0.995 99 V HN 0.845 nan 8.190 nan 0.000 0.424 100 V N 5.128 125.044 119.914 0.003 0.000 2.409 100 V HA 0.508 4.628 4.120 0.000 0.000 0.291 100 V C -0.040 176.056 176.094 0.003 0.000 1.020 100 V CA -0.896 61.405 62.300 0.003 0.000 0.848 100 V CB 1.866 33.690 31.823 0.002 0.000 0.990 100 V HN 0.785 nan 8.190 nan 0.000 0.430 101 R N 3.769 124.270 120.500 0.003 0.000 2.248 101 R HA 0.427 4.767 4.340 0.000 0.000 0.328 101 R C 1.039 177.340 176.300 0.002 0.000 1.067 101 R CA -0.182 55.919 56.100 0.003 0.000 0.924 101 R CB 0.136 30.438 30.300 0.003 0.000 1.013 101 R HN 0.656 nan 8.270 nan 0.000 0.454 102 I N 1.741 122.313 120.570 0.003 0.000 2.208 102 I HA -0.349 3.821 4.170 0.000 0.000 0.245 102 I C 2.434 178.553 176.117 0.002 0.000 1.097 102 I CA 1.340 62.641 61.300 0.002 0.000 1.363 102 I CB -0.166 37.836 38.000 0.002 0.000 1.051 102 I HN 0.597 nan 8.210 nan 0.000 0.413 103 R N 0.738 121.240 120.500 0.002 0.000 2.083 103 R HA -0.191 4.149 4.340 0.000 0.000 0.237 103 R C 2.167 178.468 176.300 0.002 0.000 1.137 103 R CA 2.271 58.372 56.100 0.002 0.000 0.951 103 R CB -0.173 30.129 30.300 0.002 0.000 0.851 103 R HN 0.502 nan 8.270 nan 0.000 0.434 104 T N -4.642 109.913 114.554 0.002 0.000 3.023 104 T HA 0.249 4.599 4.350 0.000 0.000 0.253 104 T C 1.168 175.869 174.700 0.002 0.000 1.038 104 T CA 0.410 62.511 62.100 0.002 0.000 0.962 104 T CB 0.977 69.846 68.868 0.002 0.000 1.018 104 T HN 0.416 nan 8.240 nan 0.000 0.521 105 G N 2.406 111.207 108.800 0.002 0.000 2.155 105 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 105 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 105 G C -0.120 174.780 174.900 0.002 0.000 0.983 105 G CA 0.346 45.447 45.100 0.001 0.000 0.676 105 G HN 1.097 nan 8.290 nan 0.000 0.528 106 E N 0.348 120.549 120.200 0.002 0.000 2.366 106 E HA 0.432 4.782 4.350 0.000 0.000 0.266 106 E C 0.199 176.800 176.600 0.002 0.000 1.015 106 E CA -0.176 56.225 56.400 0.002 0.000 0.906 106 E CB 0.587 30.288 29.700 0.002 0.000 0.979 106 E HN 0.366 nan 8.360 nan 0.000 0.443 107 K N 3.863 124.264 120.400 0.002 0.000 2.235 107 K HA 0.190 4.510 4.320 0.000 0.000 0.266 107 K C -1.354 175.248 176.600 0.002 0.000 0.980 107 K CA -0.805 55.483 56.287 0.002 0.000 0.849 107 K CB 0.975 33.475 32.500 0.001 0.000 1.098 107 K HN 0.517 nan 8.250 nan 0.000 0.445 108 D N 2.996 123.398 120.400 0.002 0.000 2.256 108 D HA 0.250 4.890 4.640 0.000 0.000 0.240 108 D C -0.373 175.929 176.300 0.003 0.000 1.062 108 D CA -0.131 53.871 54.000 0.003 0.000 0.832 108 D CB 1.943 42.745 40.800 0.003 0.000 1.135 108 D HN 0.677 nan 8.370 nan 0.000 0.484 109 T N -1.212 113.343 114.554 0.003 0.000 2.887 109 T HA 0.756 5.106 4.350 0.000 0.000 0.292 109 T C -0.369 174.333 174.700 0.003 0.000 1.087 109 T CA -0.889 61.213 62.100 0.002 0.000 1.009 109 T CB 2.939 71.808 68.868 0.002 0.000 1.203 109 T HN 0.350 nan 8.240 nan 0.000 0.518 110 E N 0.000 120.202 120.200 0.003 0.000 2.725 110 E HA 0.000 4.350 4.350 0.000 0.000 0.291 110 E CA 0.000 56.402 56.400 0.003 0.000 0.976 110 E CB 0.000 29.702 29.700 0.003 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440