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 3puf_1_R DATA FIRST_RESID 10 DATA SEQUENCE ERHRVHLRXX XXXXXVPATL HLLPCEVAVD GPAPVGRFFT PAIRQGPEGL DATA SEQUENCE EVSFRGRCLR GEEVAVPPGL VGYVMVTXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXDRF IGATANFSRF TLWGLETIPG PDAKVRGALT WPSLAAAIHA DATA SEQUENCE QV 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.622 176.600 0.037 0.000 1.382 10 E CA 0.000 56.424 56.400 0.040 0.000 0.976 10 E CB 0.000 29.721 29.700 0.036 0.000 0.812 11 R N -0.028 120.485 120.500 0.021 0.000 2.153 11 R HA 0.191 4.531 4.340 -0.000 0.000 0.218 11 R C 2.368 178.675 176.300 0.012 0.000 1.072 11 R CA 2.878 58.988 56.100 0.017 0.000 0.990 11 R CB -1.746 28.561 30.300 0.010 0.000 0.889 11 R HN 1.359 nan 8.270 nan 0.000 0.452 12 H N 0.123 119.196 119.070 0.004 0.000 2.553 12 H HA 0.427 4.983 4.556 -0.000 0.000 0.265 12 H C 1.144 176.460 175.328 -0.019 0.000 0.964 12 H CA 0.155 56.199 56.048 -0.006 0.000 1.156 12 H CB -0.022 29.733 29.762 -0.010 0.000 1.411 12 H HN 0.469 nan 8.280 nan 0.000 0.558 13 R N 0.462 120.952 120.500 -0.016 0.000 2.340 13 R HA 0.464 4.804 4.340 -0.000 0.000 0.300 13 R C -1.075 175.204 176.300 -0.035 0.000 1.069 13 R CA -0.254 55.810 56.100 -0.060 0.000 0.984 13 R CB 1.773 32.038 30.300 -0.059 0.000 1.003 13 R HN 0.274 nan 8.270 nan 0.000 0.459 14 V N 4.793 124.650 119.914 -0.096 0.000 2.325 14 V HA 0.162 4.282 4.120 -0.000 0.000 0.280 14 V C -0.031 176.010 176.094 -0.088 0.000 1.016 14 V CA -0.768 61.510 62.300 -0.036 0.000 0.818 14 V CB 0.883 32.691 31.823 -0.025 0.000 1.019 14 V HN 0.754 nan 8.190 nan 0.000 0.434 15 H N 3.150 122.206 119.070 -0.024 0.000 2.629 15 H HA 0.552 5.108 4.556 -0.000 0.000 0.357 15 H C 0.312 175.618 175.328 -0.036 0.000 1.121 15 H CA -0.032 55.999 56.048 -0.030 0.000 1.406 15 H CB 1.813 31.561 29.762 -0.024 0.000 1.456 15 H HN 0.626 nan 8.280 nan 0.000 0.579 16 L N 2.749 124.006 121.223 0.056 0.000 2.334 16 L HA 0.553 4.893 4.340 -0.000 0.000 0.277 16 L C 0.507 177.388 176.870 0.018 0.000 1.075 16 L CA -0.662 54.177 54.840 -0.002 0.000 0.804 16 L CB 0.024 42.037 42.059 -0.077 0.000 1.174 16 L HN 0.731 nan 8.230 nan 0.000 0.438 26 P HA 0.619 nan 4.420 nan 0.000 0.271 26 P C -0.220 177.134 177.300 0.090 0.000 1.216 26 P CA -0.003 63.142 63.100 0.075 0.000 0.776 26 P CB 0.853 32.596 31.700 0.072 0.000 0.881 27 A N 2.081 124.972 122.820 0.120 0.000 2.351 27 A HA 0.468 4.788 4.320 -0.000 0.000 0.257 27 A C 0.115 177.729 177.584 0.049 0.000 1.087 27 A CA -0.233 51.854 52.037 0.084 0.000 0.798 27 A CB -0.007 19.040 19.000 0.079 0.000 1.033 27 A HN 0.547 nan 8.150 nan 0.000 0.488 28 T N 3.641 118.214 114.554 0.031 0.000 2.753 28 T HA 0.451 4.801 4.350 -0.000 0.000 0.297 28 T C -0.404 174.278 174.700 -0.031 0.000 0.981 28 T CA -0.214 61.901 62.100 0.025 0.000 0.956 28 T CB 0.105 69.048 68.868 0.126 0.000 0.936 28 T HN 0.368 nan 8.240 nan 0.000 0.463 29 L N 4.644 125.762 121.223 -0.174 0.000 2.307 29 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 29 L C -0.040 176.728 176.870 -0.170 0.000 1.023 29 L CA -0.487 54.234 54.840 -0.198 0.000 0.810 29 L CB 1.239 43.026 42.059 -0.454 0.000 1.231 29 L HN 0.682 nan 8.230 nan 0.000 0.423 30 H N 4.562 123.687 119.070 0.092 0.000 2.906 30 H HA 0.225 4.781 4.556 0.000 0.000 0.324 30 H C -0.818 174.613 175.328 0.171 0.000 0.973 30 H CA -0.723 55.470 56.048 0.241 0.000 1.321 30 H CB 2.896 32.768 29.762 0.183 0.000 1.535 30 H HN 0.302 nan 8.280 nan 0.000 0.518 31 L N 5.358 126.823 121.223 0.404 0.000 2.282 31 L HA 0.258 4.598 4.340 -0.000 0.000 0.287 31 L C -0.756 176.292 176.870 0.297 0.000 1.075 31 L CA -0.190 54.815 54.840 0.276 0.000 0.839 31 L CB -0.098 42.159 42.059 0.331 0.000 1.219 31 L HN 0.418 nan 8.230 nan 0.000 0.434 32 L N 6.982 128.275 121.223 0.118 0.000 2.395 32 L HA 0.414 4.754 4.340 -0.000 0.000 0.269 32 L C -1.238 175.678 176.870 0.076 0.000 1.133 32 L CA -1.272 53.597 54.840 0.049 0.000 0.812 32 L CB 0.341 42.262 42.059 -0.230 0.000 1.125 32 L HN 0.525 nan 8.230 nan 0.000 0.452 33 P HA 0.107 nan 4.420 nan 0.000 0.249 33 P C -0.757 176.581 177.300 0.062 0.000 1.544 33 P CA -0.164 62.992 63.100 0.095 0.000 0.932 33 P CB -0.130 31.646 31.700 0.127 0.000 1.524 34 C N -3.657 115.660 119.300 0.028 0.000 2.898 34 C HA 0.924 5.384 4.460 -0.000 0.000 0.304 34 C C -0.122 174.871 174.990 0.004 0.000 1.237 34 C CA -0.942 58.096 59.018 0.033 0.000 1.529 34 C CB 1.301 29.087 27.740 0.077 0.000 2.021 34 C HN 0.252 nan 8.230 nan 0.000 0.474 35 E N 0.964 121.176 120.200 0.020 0.000 2.151 35 E HA 0.639 4.989 4.350 -0.000 0.000 0.275 35 E C -0.508 176.103 176.600 0.019 0.000 0.936 35 E CA -0.529 55.876 56.400 0.007 0.000 0.777 35 E CB 1.275 30.981 29.700 0.009 0.000 1.108 35 E HN 1.028 nan 8.360 nan 0.000 0.401 36 V N 0.619 120.536 119.914 0.005 0.000 2.997 36 V HA 0.662 4.782 4.120 -0.000 0.000 0.311 36 V C 1.475 177.573 176.094 0.007 0.000 1.066 36 V CA 0.104 62.416 62.300 0.020 0.000 1.039 36 V CB 1.656 33.485 31.823 0.011 0.000 1.081 36 V HN 1.028 nan 8.190 nan 0.000 0.467 37 A N 1.912 124.737 122.820 0.008 0.000 2.345 37 A HA 0.551 4.871 4.320 -0.000 0.000 0.225 37 A C 0.231 177.811 177.584 -0.006 0.000 1.243 37 A CA 0.141 52.178 52.037 0.000 0.000 0.875 37 A CB 0.105 19.105 19.000 0.000 0.000 0.929 37 A HN 0.587 nan 8.150 nan 0.000 0.502 38 V N -0.497 119.412 119.914 -0.008 0.000 3.078 38 V HA 0.479 4.599 4.120 -0.000 0.000 0.311 38 V C -1.996 174.087 176.094 -0.018 0.000 1.138 38 V CA -0.763 61.530 62.300 -0.013 0.000 1.007 38 V CB 2.490 34.305 31.823 -0.014 0.000 1.045 38 V HN 0.370 nan 8.190 nan 0.000 0.432 39 D N 3.559 123.948 120.400 -0.018 0.000 2.441 39 D HA 0.652 5.292 4.640 -0.000 0.000 0.287 39 D C 0.094 176.383 176.300 -0.017 0.000 1.198 39 D CA 0.211 54.199 54.000 -0.020 0.000 0.894 39 D CB 1.310 42.100 40.800 -0.016 0.000 1.070 39 D HN 0.872 nan 8.370 nan 0.000 0.499 40 G N 0.737 109.525 108.800 -0.020 0.000 2.870 40 G HA2 0.661 4.621 3.960 -0.000 0.000 0.299 40 G HA3 0.661 4.621 3.960 -0.000 0.000 0.299 40 G C -2.413 172.476 174.900 -0.018 0.000 1.324 40 G CA -1.007 44.083 45.100 -0.017 0.000 0.808 40 G HN 0.135 nan 8.290 nan 0.000 0.535 41 P HA 0.622 nan 4.420 nan 0.000 0.275 41 P C -0.710 176.580 177.300 -0.016 0.000 1.228 41 P CA -0.162 62.932 63.100 -0.009 0.000 0.786 41 P CB 1.491 33.191 31.700 0.000 0.000 0.927 42 A N 2.680 125.492 122.820 -0.013 0.000 2.422 42 A HA 0.575 4.895 4.320 -0.000 0.000 0.302 42 A C -2.467 175.127 177.584 0.017 0.000 1.041 42 A CA -1.114 50.911 52.037 -0.020 0.000 0.708 42 A CB 1.142 20.113 19.000 -0.048 0.000 1.257 42 A HN 0.509 nan 8.150 nan 0.000 0.414 43 P HA 0.185 nan 4.420 nan 0.000 0.226 43 P C 0.820 178.242 177.300 0.203 0.000 1.783 43 P CA -0.069 63.115 63.100 0.141 0.000 0.980 43 P CB -0.015 31.817 31.700 0.221 0.000 1.967 44 V N 1.130 121.116 119.914 0.120 0.000 2.332 44 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 44 V C 2.721 178.922 176.094 0.178 0.000 1.055 44 V CA 2.520 64.897 62.300 0.128 0.000 1.038 44 V CB -1.478 30.364 31.823 0.032 0.000 0.651 44 V HN 0.398 nan 8.190 nan 0.000 0.450 45 G N -0.383 108.499 108.800 0.137 0.000 2.422 45 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 45 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 45 G C 1.812 176.765 174.900 0.088 0.000 1.146 45 G CA 1.234 46.399 45.100 0.109 0.000 0.769 45 G HN 0.574 nan 8.290 nan 0.000 0.547 46 R N -0.771 119.798 120.500 0.114 0.000 2.223 46 R HA 0.491 4.831 4.340 -0.000 0.000 0.198 46 R C 1.994 178.220 176.300 -0.123 0.000 0.984 46 R CA 1.006 57.114 56.100 0.013 0.000 1.018 46 R CB -0.645 29.682 30.300 0.046 0.000 0.945 46 R HN 0.418 nan 8.270 nan 0.000 0.479 47 F N -2.521 117.462 119.950 0.056 0.000 2.537 47 F HA 0.324 4.851 4.527 -0.000 0.000 0.277 47 F C 1.852 177.707 175.800 0.092 0.000 1.013 47 F CA 0.020 58.060 58.000 0.067 0.000 1.332 47 F CB 0.133 39.181 39.000 0.080 0.000 1.108 47 F HN 0.113 nan 8.300 nan 0.000 0.679 48 F N 1.309 121.328 119.950 0.115 0.000 2.147 48 F HA -0.109 4.418 4.527 -0.000 0.000 0.291 48 F C 2.804 178.561 175.800 -0.072 0.000 1.093 48 F CA 1.971 59.949 58.000 -0.036 0.000 1.263 48 F CB -0.809 38.100 39.000 -0.152 0.000 1.036 48 F HN -0.012 nan 8.300 nan 0.000 0.481 49 T N -0.996 113.603 114.554 0.076 0.000 2.684 49 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 49 T C -0.218 174.464 174.700 -0.030 0.000 1.036 49 T CA 1.258 63.374 62.100 0.027 0.000 1.148 49 T CB -2.242 66.692 68.868 0.110 0.000 0.863 49 T HN 0.225 nan 8.240 nan 0.000 0.436 50 P HA 0.223 nan 4.420 nan 0.000 0.223 50 P C 1.487 178.741 177.300 -0.075 0.000 1.151 50 P CA 1.145 64.216 63.100 -0.048 0.000 0.787 50 P CB -0.285 31.381 31.700 -0.056 0.000 0.788 51 A N -0.089 122.660 122.820 -0.118 0.000 2.119 51 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 51 A C 1.361 178.842 177.584 -0.171 0.000 1.152 51 A CA 0.077 52.028 52.037 -0.143 0.000 0.708 51 A CB -1.129 17.774 19.000 -0.161 0.000 0.805 51 A HN 0.154 nan 8.150 nan 0.000 0.460 52 I N 2.210 122.664 120.570 -0.193 0.000 2.578 52 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 52 I C 0.259 176.368 176.117 -0.013 0.000 1.126 52 I CA 0.094 61.331 61.300 -0.105 0.000 1.380 52 I CB 0.195 38.173 38.000 -0.036 0.000 1.408 52 I HN 0.213 nan 8.210 nan 0.000 0.532 53 R N 4.672 125.181 120.500 0.015 0.000 2.787 53 R HA 0.484 4.823 4.340 -0.000 0.000 0.271 53 R C -0.655 175.672 176.300 0.045 0.000 0.993 53 R CA -1.186 54.926 56.100 0.022 0.000 0.993 53 R CB 1.345 31.650 30.300 0.009 0.000 1.155 53 R HN 0.401 nan 8.270 nan 0.000 0.486 54 Q N 0.134 119.951 119.800 0.029 0.000 2.314 54 Q HA 0.500 4.840 4.340 -0.000 0.000 0.259 54 Q C -0.365 175.647 176.000 0.019 0.000 0.951 54 Q CA -0.162 55.655 55.803 0.024 0.000 0.909 54 Q CB 1.691 30.437 28.738 0.014 0.000 1.236 54 Q HN 0.819 nan 8.270 nan 0.000 0.444 55 G N 2.800 111.612 108.800 0.020 0.000 2.938 55 G HA2 0.465 4.425 3.960 -0.000 0.000 0.258 55 G HA3 0.465 4.425 3.960 -0.000 0.000 0.258 55 G C -1.738 173.166 174.900 0.007 0.000 1.356 55 G CA -0.934 44.176 45.100 0.016 0.000 1.052 55 G HN 0.686 nan 8.290 nan 0.000 0.550 56 P HA 0.206 nan 4.420 nan 0.000 0.221 56 P C 0.572 177.871 177.300 -0.003 0.000 1.155 56 P CA 1.446 64.547 63.100 0.001 0.000 0.812 56 P CB 0.420 32.122 31.700 0.003 0.000 0.801 57 E N 0.441 120.640 120.200 -0.001 0.000 3.659 57 E HA 0.550 4.900 4.350 -0.000 0.000 0.217 57 E C 0.446 177.037 176.600 -0.016 0.000 1.141 57 E CA -0.169 56.226 56.400 -0.009 0.000 1.340 57 E CB -0.240 29.458 29.700 -0.003 0.000 1.295 57 E HN 0.428 nan 8.360 nan 0.000 0.434 58 G N -0.042 108.743 108.800 -0.026 0.000 2.525 58 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.685 58 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.685 58 G C -0.394 174.492 174.900 -0.023 0.000 1.290 58 G CA -0.570 44.500 45.100 -0.050 0.000 0.915 58 G HN 0.807 nan 8.290 nan 0.000 0.548 59 L N 0.897 122.089 121.223 -0.052 0.000 2.397 59 L HA 0.641 4.981 4.340 -0.000 0.000 0.271 59 L C 1.023 178.005 176.870 0.188 0.000 1.148 59 L CA 0.410 55.273 54.840 0.039 0.000 0.825 59 L CB 0.867 42.930 42.059 0.006 0.000 1.117 59 L HN 1.118 nan 8.230 nan 0.000 0.456 60 E N 2.734 123.064 120.200 0.216 0.000 2.222 60 E HA 0.725 5.075 4.350 -0.000 0.000 0.267 60 E C -1.226 175.454 176.600 0.133 0.000 0.884 60 E CA -0.515 56.014 56.400 0.215 0.000 0.764 60 E CB 2.459 32.222 29.700 0.105 0.000 1.169 60 E HN 0.381 nan 8.360 nan 0.000 0.413 61 V N 1.151 121.086 119.914 0.035 0.000 3.120 61 V HA 0.790 4.910 4.120 -0.000 0.000 0.303 61 V C -1.115 174.893 176.094 -0.144 0.000 1.238 61 V CA 0.072 62.231 62.300 -0.236 0.000 1.008 61 V CB 2.723 34.088 31.823 -0.763 0.000 1.064 61 V HN 1.245 nan 8.190 nan 0.000 0.434 62 S N 4.026 119.662 115.700 -0.107 0.000 2.519 62 S HA 0.755 5.225 4.470 -0.000 0.000 0.309 62 S C -1.159 173.495 174.600 0.090 0.000 1.100 62 S CA -0.470 57.732 58.200 0.003 0.000 1.059 62 S CB 1.506 64.709 63.200 0.004 0.000 1.008 62 S HN 0.876 nan 8.310 nan 0.000 0.478 63 F N 4.086 124.025 119.950 -0.018 0.000 2.467 63 F HA 0.579 5.106 4.527 0.000 0.000 0.336 63 F C 0.837 176.638 175.800 0.001 0.000 1.123 63 F CA -0.597 57.412 58.000 0.015 0.000 0.964 63 F CB 0.960 39.977 39.000 0.027 0.000 1.136 63 F HN 0.759 nan 8.300 nan 0.000 0.447 64 R N 4.022 124.174 120.500 -0.580 0.000 3.641 64 R HA -0.185 4.155 4.340 -0.000 0.000 0.286 64 R C 0.843 177.039 176.300 -0.174 0.000 1.153 64 R CA 0.846 56.679 56.100 -0.444 0.000 0.775 64 R CB -2.273 27.722 30.300 -0.508 0.000 1.215 64 R HN 1.551 nan 8.270 nan 0.000 0.474 65 G N -0.017 108.720 108.800 -0.105 0.000 2.179 65 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 65 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 65 G C 0.059 174.952 174.900 -0.012 0.000 1.010 65 G CA 0.742 45.815 45.100 -0.044 0.000 0.736 65 G HN 0.427 nan 8.290 nan 0.000 0.513 66 R N -0.895 119.612 120.500 0.013 0.000 2.534 66 R HA 0.492 4.832 4.340 -0.000 0.000 0.301 66 R C 0.221 176.564 176.300 0.073 0.000 0.961 66 R CA -0.454 55.675 56.100 0.049 0.000 0.871 66 R CB 1.705 32.047 30.300 0.071 0.000 1.170 66 R HN 0.351 nan 8.270 nan 0.000 0.446 67 C N 5.195 124.536 119.300 0.068 0.000 2.632 67 C HA 0.339 4.799 4.460 -0.000 0.000 0.415 67 C C -0.010 175.051 174.990 0.119 0.000 1.332 67 C CA -0.176 58.889 59.018 0.079 0.000 1.874 67 C CB -0.919 26.862 27.740 0.068 0.000 2.596 67 C HN 0.635 nan 8.230 nan 0.000 0.590 68 L N 7.689 128.999 121.223 0.144 0.000 2.372 68 L HA 0.538 4.878 4.340 -0.000 0.000 0.274 68 L C 0.151 177.274 176.870 0.422 0.000 0.988 68 L CA -0.351 54.644 54.840 0.259 0.000 0.833 68 L CB 0.936 43.112 42.059 0.194 0.000 1.236 68 L HN 0.654 nan 8.230 nan 0.000 0.410 69 R N 2.070 122.784 120.500 0.357 0.000 2.255 69 R HA 0.711 5.051 4.340 -0.000 0.000 0.326 69 R C -0.056 176.345 176.300 0.169 0.000 0.986 69 R CA -0.414 55.843 56.100 0.263 0.000 0.847 69 R CB 2.104 32.480 30.300 0.126 0.000 1.111 69 R HN 0.790 nan 8.270 nan 0.000 0.452 70 G N 0.384 109.097 108.800 -0.145 0.000 2.798 70 G HA2 0.632 4.592 3.960 -0.000 0.000 0.286 70 G HA3 0.632 4.592 3.960 -0.000 0.000 0.286 70 G C -1.473 173.061 174.900 -0.610 0.000 1.389 70 G CA -0.333 44.368 45.100 -0.664 0.000 0.894 70 G HN 0.571 nan 8.290 nan 0.000 0.488 71 E N -1.684 118.156 120.200 -0.599 0.000 2.356 71 E HA 0.753 5.103 4.350 -0.000 0.000 0.275 71 E C -0.450 175.883 176.600 -0.445 0.000 0.904 71 E CA -0.279 55.873 56.400 -0.413 0.000 0.757 71 E CB 0.860 30.400 29.700 -0.267 0.000 1.232 71 E HN 1.420 nan 8.360 nan 0.000 0.442 72 E N 0.336 120.338 120.200 -0.331 0.000 2.223 72 E HA 0.523 4.873 4.350 -0.000 0.000 0.282 72 E C -0.325 176.087 176.600 -0.313 0.000 1.046 72 E CA -0.396 55.819 56.400 -0.309 0.000 0.857 72 E CB 1.001 30.589 29.700 -0.187 0.000 1.055 72 E HN 0.832 nan 8.360 nan 0.000 0.409 73 V N 2.222 121.855 119.914 -0.468 0.000 2.328 73 V HA 0.635 4.755 4.120 -0.000 0.000 0.278 73 V C 0.657 176.614 176.094 -0.228 0.000 1.021 73 V CA -0.629 61.413 62.300 -0.429 0.000 0.838 73 V CB 0.748 32.140 31.823 -0.719 0.000 0.999 73 V HN 0.997 nan 8.190 nan 0.000 0.447 74 A N 4.508 127.275 122.820 -0.088 0.000 2.340 74 A HA 0.577 4.897 4.320 -0.000 0.000 0.268 74 A C 0.081 177.700 177.584 0.059 0.000 1.100 74 A CA -0.288 51.750 52.037 0.002 0.000 0.803 74 A CB 1.028 20.019 19.000 -0.015 0.000 1.043 74 A HN 0.763 nan 8.150 nan 0.000 0.488 75 V N 4.963 124.927 119.914 0.084 0.000 2.485 75 V HA 0.193 4.313 4.120 -0.000 0.000 0.287 75 V C -1.572 174.531 176.094 0.016 0.000 1.022 75 V CA -1.326 61.011 62.300 0.061 0.000 1.067 75 V CB 0.485 32.294 31.823 -0.023 0.000 0.967 75 V HN 0.902 nan 8.190 nan 0.000 0.479 76 P HA 0.167 nan 4.420 nan 0.000 0.268 76 P C -2.685 174.603 177.300 -0.021 0.000 1.208 76 P CA -1.093 62.008 63.100 0.001 0.000 0.777 76 P CB -0.307 31.397 31.700 0.006 0.000 0.875 77 P HA 0.048 nan 4.420 nan 0.000 0.267 77 P C 0.788 178.066 177.300 -0.036 0.000 1.205 77 P CA 0.854 63.936 63.100 -0.030 0.000 0.765 77 P CB 0.014 31.699 31.700 -0.025 0.000 0.828 78 G N 1.915 110.690 108.800 -0.042 0.000 2.130 78 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 78 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 78 G C -0.468 174.402 174.900 -0.051 0.000 0.999 78 G CA -0.540 44.534 45.100 -0.044 0.000 0.686 78 G HN 0.493 nan 8.290 nan 0.000 0.515 79 L N 0.597 121.784 121.223 -0.061 0.000 2.409 79 L HA 0.672 5.012 4.340 -0.000 0.000 0.272 79 L C -0.003 176.793 176.870 -0.124 0.000 0.980 79 L CA -0.861 53.936 54.840 -0.072 0.000 0.826 79 L CB 2.073 44.097 42.059 -0.057 0.000 1.268 79 L HN -0.001 nan 8.230 nan 0.000 0.407 80 V N 2.006 121.836 119.914 -0.140 0.000 2.417 80 V HA 0.659 4.779 4.120 -0.000 0.000 0.291 80 V C 0.644 176.504 176.094 -0.389 0.000 1.024 80 V CA -0.770 61.366 62.300 -0.273 0.000 0.861 80 V CB 1.640 33.327 31.823 -0.228 0.000 0.985 80 V HN 0.881 nan 8.190 nan 0.000 0.436 81 G N 3.299 111.669 108.800 -0.716 0.000 2.325 81 G HA2 0.557 4.517 3.960 -0.000 0.000 0.298 81 G HA3 0.557 4.517 3.960 -0.000 0.000 0.298 81 G C -1.311 173.138 174.900 -0.752 0.000 1.134 81 G CA -0.077 44.381 45.100 -1.070 0.000 0.876 81 G HN 0.502 nan 8.290 nan 0.000 0.452 82 Y N 0.797 121.020 120.300 -0.129 0.000 2.524 82 Y HA 0.528 5.078 4.550 -0.000 0.000 0.344 82 Y C -0.032 175.981 175.900 0.187 0.000 1.012 82 Y CA -0.805 57.323 58.100 0.047 0.000 1.068 82 Y CB 2.892 41.357 38.460 0.009 0.000 1.249 82 Y HN 0.345 nan 8.280 nan 0.000 0.468 83 V N 4.447 124.564 119.914 0.339 0.000 2.407 83 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 83 V C -0.452 175.737 176.094 0.158 0.000 1.018 83 V CA -0.671 61.761 62.300 0.220 0.000 0.842 83 V CB 1.056 32.979 31.823 0.167 0.000 0.996 83 V HN 0.735 nan 8.190 nan 0.000 0.426 84 M N 4.376 124.041 119.600 0.108 0.000 2.705 84 M HA 0.722 5.202 4.480 -0.000 0.000 0.311 84 M C -0.772 175.554 176.300 0.043 0.000 1.214 84 M CA -0.766 54.572 55.300 0.064 0.000 0.920 84 M CB 2.440 35.062 32.600 0.037 0.000 1.687 84 M HN 0.409 nan 8.290 nan 0.000 0.481 85 V N 1.191 121.124 119.914 0.031 0.000 2.876 85 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 85 V C 0.114 176.216 176.094 0.014 0.000 1.085 85 V CA 0.641 62.954 62.300 0.022 0.000 0.945 85 V CB 1.638 33.475 31.823 0.023 0.000 1.017 85 V HN 1.123 nan 8.190 nan 0.000 0.428 118 R N -1.232 119.284 120.500 0.027 0.000 2.674 118 R HA 1.104 5.444 4.340 -0.000 0.000 0.266 118 R C 0.111 176.436 176.300 0.041 0.000 1.016 118 R CA -0.036 56.079 56.100 0.025 0.000 1.062 118 R CB 0.666 30.975 30.300 0.015 0.000 1.142 118 R HN 2.229 nan 8.270 nan 0.000 0.517 119 F N 0.369 120.340 119.950 0.034 0.000 2.596 119 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 119 F C -0.672 175.144 175.800 0.027 0.000 1.116 119 F CA -1.340 56.688 58.000 0.045 0.000 0.957 119 F CB 1.034 40.062 39.000 0.045 0.000 1.250 119 F HN 0.835 nan 8.300 nan 0.000 0.444 120 I N 2.239 122.823 120.570 0.023 0.000 2.498 120 I HA 0.793 4.963 4.170 -0.000 0.000 0.301 120 I C 0.443 176.566 176.117 0.011 0.000 0.984 120 I CA -0.611 60.694 61.300 0.010 0.000 1.204 120 I CB 1.966 39.963 38.000 -0.005 0.000 1.362 120 I HN 0.949 nan 8.210 nan 0.000 0.471 121 G N 5.181 113.988 108.800 0.012 0.000 2.590 121 G HA2 0.663 4.623 3.960 -0.000 0.000 0.310 121 G HA3 0.663 4.623 3.960 -0.000 0.000 0.310 121 G C -1.272 173.644 174.900 0.027 0.000 1.347 121 G CA -0.607 44.504 45.100 0.018 0.000 0.963 121 G HN 0.812 nan 8.290 nan 0.000 0.494 122 A N 2.381 125.221 122.820 0.034 0.000 2.316 122 A HA 0.532 4.852 4.320 -0.000 0.000 0.311 122 A C 1.454 179.097 177.584 0.099 0.000 1.339 122 A CA 0.246 52.329 52.037 0.077 0.000 0.960 122 A CB 0.081 19.130 19.000 0.081 0.000 1.152 122 A HN 1.024 nan 8.150 nan 0.000 0.547 123 T N 0.944 115.556 114.554 0.096 0.000 2.668 123 T HA 0.320 4.670 4.350 -0.000 0.000 0.258 123 T C 0.961 175.721 174.700 0.100 0.000 1.051 123 T CA 1.182 63.332 62.100 0.083 0.000 1.155 123 T CB -0.272 68.635 68.868 0.065 0.000 0.864 123 T HN 1.260 nan 8.240 nan 0.000 0.413 124 A N 0.652 123.547 122.820 0.124 0.000 2.437 124 A HA 0.733 5.053 4.320 -0.000 0.000 0.288 124 A C -0.753 176.923 177.584 0.153 0.000 1.201 124 A CA -0.941 51.171 52.037 0.124 0.000 0.795 124 A CB 1.292 20.358 19.000 0.109 0.000 1.359 124 A HN 0.436 nan 8.150 nan 0.000 0.435 125 N N -0.909 117.852 118.700 0.102 0.000 2.262 125 N HA 0.765 5.505 4.740 -0.000 0.000 0.295 125 N C -1.665 173.913 175.510 0.114 0.000 1.161 125 N CA -0.242 52.799 53.050 -0.016 0.000 0.767 125 N CB 2.061 40.452 38.487 -0.161 0.000 1.499 125 N HN 0.674 nan 8.380 nan 0.000 0.476 126 F N -0.963 118.919 119.950 -0.112 0.000 2.685 126 F HA 0.600 5.127 4.527 0.000 0.000 0.315 126 F C -0.084 175.681 175.800 -0.057 0.000 1.126 126 F CA -0.689 57.278 58.000 -0.055 0.000 0.950 126 F CB 1.172 40.164 39.000 -0.013 0.000 1.360 126 F HN 0.247 nan 8.300 nan 0.000 0.469 127 S N -0.461 115.308 115.700 0.115 0.000 2.628 127 S HA 0.403 4.873 4.470 -0.000 0.000 0.246 127 S C -0.008 174.683 174.600 0.153 0.000 1.062 127 S CA -0.331 57.879 58.200 0.016 0.000 1.028 127 S CB 0.373 63.571 63.200 -0.003 0.000 0.985 127 S HN 0.587 nan 8.310 nan 0.000 0.551 128 R N 0.634 121.318 120.500 0.306 0.000 2.725 128 R HA 0.602 4.942 4.340 -0.000 0.000 0.277 128 R C -1.773 174.714 176.300 0.312 0.000 0.987 128 R CA -0.699 55.543 56.100 0.237 0.000 0.901 128 R CB 2.062 32.410 30.300 0.079 0.000 1.207 128 R HN 0.278 nan 8.270 nan 0.000 0.463 129 F N -1.149 118.828 119.950 0.046 0.000 2.574 129 F HA 0.481 5.008 4.527 -0.000 0.000 0.313 129 F C -1.022 174.710 175.800 -0.114 0.000 1.130 129 F CA -0.709 57.241 58.000 -0.085 0.000 0.936 129 F CB 2.028 40.978 39.000 -0.082 0.000 1.219 129 F HN 0.259 nan 8.300 nan 0.000 0.445 130 T N 5.952 120.374 114.554 -0.220 0.000 2.780 130 T HA 0.446 4.796 4.350 -0.000 0.000 0.294 130 T C -0.670 173.877 174.700 -0.256 0.000 0.949 130 T CA -0.289 61.616 62.100 -0.324 0.000 1.074 130 T CB 1.072 69.845 68.868 -0.159 0.000 0.910 130 T HN 0.691 nan 8.240 nan 0.000 0.501 131 L N 4.448 125.372 121.223 -0.498 0.000 2.272 131 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 131 L C -1.549 175.089 176.870 -0.387 0.000 1.032 131 L CA -0.680 54.005 54.840 -0.258 0.000 0.810 131 L CB 0.393 42.296 42.059 -0.260 0.000 1.205 131 L HN 0.657 nan 8.230 nan 0.000 0.422 132 W N 3.732 125.088 121.300 0.093 0.000 2.570 132 W HA 0.766 5.427 4.660 0.000 0.000 0.337 132 W C 0.343 176.906 176.519 0.072 0.000 1.067 132 W CA -0.541 56.862 57.345 0.097 0.000 1.229 132 W CB 2.195 31.743 29.460 0.147 0.000 1.355 132 W HN 0.777 nan 8.180 nan 0.000 0.555 133 G N 1.861 110.846 108.800 0.309 0.000 2.591 133 G HA2 0.517 4.477 3.960 -0.000 0.000 0.306 133 G HA3 0.517 4.477 3.960 -0.000 0.000 0.306 133 G C -2.117 172.905 174.900 0.204 0.000 1.334 133 G CA -1.208 44.009 45.100 0.195 0.000 0.981 133 G HN 0.498 nan 8.290 nan 0.000 0.491 134 L N 1.830 123.144 121.223 0.151 0.000 2.456 134 L HA 0.267 4.607 4.340 -0.000 0.000 0.277 134 L C 1.370 178.304 176.870 0.107 0.000 1.124 134 L CA 0.927 55.845 54.840 0.130 0.000 0.880 134 L CB -0.379 41.742 42.059 0.103 0.000 1.192 134 L HN 0.980 nan 8.230 nan 0.000 0.463 135 E N 1.133 121.399 120.200 0.111 0.000 4.570 135 E HA -0.282 4.068 4.350 -0.000 0.000 0.259 135 E C -0.066 176.581 176.600 0.079 0.000 0.782 135 E CA 1.774 58.226 56.400 0.088 0.000 1.422 135 E CB -1.120 28.619 29.700 0.065 0.000 1.734 135 E HN 0.783 nan 8.360 nan 0.000 0.390 136 T N 0.545 115.146 114.554 0.078 0.000 2.909 136 T HA 0.511 4.861 4.350 -0.000 0.000 0.299 136 T C 0.112 174.845 174.700 0.056 0.000 1.073 136 T CA -0.824 61.310 62.100 0.057 0.000 0.999 136 T CB 1.862 70.755 68.868 0.042 0.000 1.098 136 T HN 0.044 nan 8.240 nan 0.000 0.477 137 I N 2.534 123.120 120.570 0.027 0.000 2.752 137 I HA 0.144 4.313 4.170 -0.000 0.000 0.289 137 I C -2.099 174.022 176.117 0.006 0.000 1.197 137 I CA -2.017 59.281 61.300 -0.003 0.000 1.432 137 I CB -0.771 37.206 38.000 -0.039 0.000 1.359 137 I HN 0.382 nan 8.210 nan 0.000 0.571 138 P HA 0.096 nan 4.420 nan 0.000 0.267 138 P C 0.484 177.788 177.300 0.006 0.000 1.209 138 P CA 0.020 63.131 63.100 0.019 0.000 0.763 138 P CB 0.409 32.126 31.700 0.029 0.000 0.816 139 G N 4.947 113.754 108.800 0.012 0.000 2.716 139 G HA2 0.107 4.067 3.960 -0.000 0.000 0.251 139 G HA3 0.107 4.067 3.960 -0.000 0.000 0.251 139 G C -1.316 173.589 174.900 0.009 0.000 1.224 139 G CA -0.891 44.214 45.100 0.008 0.000 0.891 139 G HN 0.338 nan 8.290 nan 0.000 0.561 140 P HA -0.061 nan 4.420 nan 0.000 0.226 140 P C 0.763 178.074 177.300 0.018 0.000 1.153 140 P CA 1.421 64.528 63.100 0.011 0.000 0.777 140 P CB -0.023 31.682 31.700 0.008 0.000 0.794 141 D N -0.218 120.193 120.400 0.018 0.000 2.348 141 D HA 0.057 4.697 4.640 -0.000 0.000 0.216 141 D C 0.773 177.087 176.300 0.024 0.000 0.970 141 D CA -0.118 53.894 54.000 0.020 0.000 0.889 141 D CB -0.508 40.303 40.800 0.017 0.000 0.912 141 D HN 0.073 nan 8.370 nan 0.000 0.524 142 A N 0.341 123.178 122.820 0.028 0.000 2.511 142 A HA 0.192 4.512 4.320 -0.000 0.000 0.242 142 A C 1.559 179.168 177.584 0.041 0.000 1.069 142 A CA -0.504 51.555 52.037 0.036 0.000 0.763 142 A CB 0.664 19.689 19.000 0.041 0.000 1.001 142 A HN 0.065 nan 8.150 nan 0.000 0.498 143 K N 1.671 122.094 120.400 0.040 0.000 2.147 143 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 143 K C 2.024 178.657 176.600 0.055 0.000 1.049 143 K CA 1.484 57.794 56.287 0.038 0.000 0.936 143 K CB -0.759 31.757 32.500 0.027 0.000 0.722 143 K HN 0.625 nan 8.250 nan 0.000 0.446 144 V N 1.048 121.004 119.914 0.072 0.000 2.295 144 V HA -0.241 3.878 4.120 -0.000 0.000 0.246 144 V C 2.427 178.594 176.094 0.123 0.000 1.049 144 V CA 1.874 64.239 62.300 0.107 0.000 1.024 144 V CB -0.614 31.291 31.823 0.137 0.000 0.648 144 V HN 0.396 nan 8.190 nan 0.000 0.447 145 R N 0.364 120.920 120.500 0.094 0.000 2.115 145 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 145 R C 2.488 178.838 176.300 0.083 0.000 1.111 145 R CA 1.298 57.447 56.100 0.082 0.000 0.976 145 R CB -0.715 29.614 30.300 0.049 0.000 0.870 145 R HN 0.597 nan 8.270 nan 0.000 0.445 146 G N 0.851 109.696 108.800 0.075 0.000 2.408 146 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 146 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 146 G C 1.547 176.511 174.900 0.107 0.000 1.150 146 G CA 0.660 45.806 45.100 0.077 0.000 0.776 146 G HN 0.376 nan 8.290 nan 0.000 0.542 147 A N 0.386 123.270 122.820 0.108 0.000 1.972 147 A HA 0.290 4.610 4.320 -0.000 0.000 0.219 147 A C 2.719 180.424 177.584 0.200 0.000 1.169 147 A CA 2.109 54.229 52.037 0.139 0.000 0.635 147 A CB -0.721 18.338 19.000 0.098 0.000 0.810 147 A HN 1.024 nan 8.150 nan 0.000 0.446 148 L N -1.205 120.118 121.223 0.166 0.000 2.275 148 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 148 L C 2.605 179.554 176.870 0.132 0.000 1.119 148 L CA 2.713 57.647 54.840 0.157 0.000 0.790 148 L CB -2.268 39.887 42.059 0.160 0.000 0.919 148 L HN 0.536 nan 8.230 nan 0.000 0.443 149 T N -1.777 112.860 114.554 0.139 0.000 2.812 149 T HA -0.211 4.139 4.350 -0.000 0.000 0.264 149 T C 1.691 176.476 174.700 0.142 0.000 1.042 149 T CA 1.032 63.201 62.100 0.115 0.000 1.140 149 T CB -0.505 68.428 68.868 0.108 0.000 0.870 149 T HN 0.800 nan 8.240 nan 0.000 0.445 150 W N 3.178 124.496 121.300 0.030 0.000 2.277 150 W HA -0.226 4.434 4.660 -0.000 0.000 0.327 150 W C -1.668 174.871 176.519 0.035 0.000 1.284 150 W CA 1.730 59.094 57.345 0.031 0.000 1.277 150 W CB -1.630 27.849 29.460 0.031 0.000 1.141 150 W HN 0.285 nan 8.180 nan 0.000 0.482 151 P HA -0.193 nan 4.420 nan 0.000 0.219 151 P C 2.082 179.164 177.300 -0.363 0.000 1.146 151 P CA 3.000 65.768 63.100 -0.553 0.000 0.808 151 P CB -0.460 31.087 31.700 -0.255 0.000 0.779 152 S N -1.130 114.450 115.700 -0.200 0.000 2.406 152 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 152 S C 1.857 176.377 174.600 -0.133 0.000 1.020 152 S CA 0.762 58.887 58.200 -0.125 0.000 0.965 152 S CB -1.447 61.719 63.200 -0.057 0.000 0.798 152 S HN 0.043 nan 8.310 nan 0.000 0.488 153 L N 1.822 122.956 121.223 -0.147 0.000 2.068 153 L HA 0.312 4.652 4.340 -0.000 0.000 0.204 153 L C 2.750 179.500 176.870 -0.200 0.000 1.076 153 L CA 1.516 56.300 54.840 -0.094 0.000 0.753 153 L CB -1.098 40.998 42.059 0.061 0.000 0.910 153 L HN 0.318 nan 8.230 nan 0.000 0.439 154 A N -0.076 122.429 122.820 -0.526 0.000 1.892 154 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 154 A C 2.459 179.944 177.584 -0.165 0.000 1.188 154 A CA 2.111 53.827 52.037 -0.535 0.000 0.631 154 A CB -1.368 16.935 19.000 -1.162 0.000 0.822 154 A HN 0.584 nan 8.150 nan 0.000 0.447 155 A N -0.490 122.214 122.820 -0.193 0.000 1.986 155 A HA 0.097 4.417 4.320 -0.000 0.000 0.220 155 A C 2.431 179.980 177.584 -0.059 0.000 1.171 155 A CA 2.297 54.277 52.037 -0.095 0.000 0.640 155 A CB -0.841 18.095 19.000 -0.107 0.000 0.811 155 A HN 1.113 nan 8.150 nan 0.000 0.451 156 A N -0.340 122.433 122.820 -0.077 0.000 1.930 156 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 156 A C 2.063 179.602 177.584 -0.076 0.000 1.176 156 A CA 1.131 53.132 52.037 -0.060 0.000 0.632 156 A CB -0.472 18.496 19.000 -0.053 0.000 0.819 156 A HN 0.473 nan 8.150 nan 0.000 0.445 157 I N -0.683 119.813 120.570 -0.124 0.000 2.113 157 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 157 I C 1.891 177.833 176.117 -0.292 0.000 1.070 157 I CA 1.255 62.416 61.300 -0.232 0.000 1.332 157 I CB -0.622 37.178 38.000 -0.334 0.000 1.044 157 I HN 0.374 nan 8.210 nan 0.000 0.402 158 H N 1.229 120.284 119.070 -0.025 0.000 2.556 158 H HA 0.292 4.848 4.556 -0.000 0.000 0.268 158 H C 0.792 176.106 175.328 -0.023 0.000 0.996 158 H CA 0.318 56.356 56.048 -0.018 0.000 1.157 158 H CB -0.354 29.396 29.762 -0.020 0.000 1.355 158 H HN 0.260 nan 8.280 nan 0.000 0.597 159 A N 1.838 124.674 122.820 0.026 0.000 2.438 159 A HA 0.353 4.673 4.320 -0.000 0.000 0.280 159 A C 0.993 178.580 177.584 0.006 0.000 1.160 159 A CA -0.030 52.014 52.037 0.010 0.000 0.821 159 A CB -0.390 18.603 19.000 -0.011 0.000 1.101 159 A HN 0.565 nan 8.150 nan 0.000 0.515 160 Q N 1.320 121.129 119.800 0.014 0.000 2.395 160 Q HA 0.504 4.844 4.340 -0.000 0.000 0.271 160 Q C 0.047 176.048 176.000 0.002 0.000 1.026 160 Q CA 0.627 56.436 55.803 0.010 0.000 0.900 160 Q CB 0.728 29.473 28.738 0.012 0.000 1.266 160 Q HN 1.785 nan 8.270 nan 0.000 0.430 161 V N 0.000 119.914 119.914 0.001 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 161 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556