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 3cxk_1_A DATA FIRST_RESID 10 DATA SEQUENCE YPYPKDDAEL RRRLTPMQYE VTQHAATEPP FTGEYTDTED AGIYHCVVCG DATA SEQUENCE TALFESGAKY HSGCGWPSYF KPIDGEVIDE KMDYTHGMTR VEVRCNQCGA DATA SEQUENCE HLGHVFEDGP RDKTGLRYCI NSAALNFEAK P 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.929 175.900 0.049 0.000 1.272 10 Y CA 0.000 58.122 58.100 0.037 0.000 1.940 10 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 11 P HA -0.177 nan 4.420 nan 0.000 0.215 11 P C 0.178 177.569 177.300 0.152 0.000 1.157 11 P CA 1.252 64.431 63.100 0.133 0.000 0.868 11 P CB 0.145 31.915 31.700 0.117 0.000 0.788 12 Y N 2.302 122.641 120.300 0.066 0.000 2.605 12 Y HA 0.185 4.758 4.550 0.038 0.000 0.336 12 Y C -2.117 173.808 175.900 0.043 0.000 1.111 12 Y CA -2.508 55.615 58.100 0.038 0.000 1.422 12 Y CB -0.298 38.172 38.460 0.017 0.000 1.193 12 Y HN -0.010 nan 8.280 nan 0.000 0.526 13 P HA 0.114 nan 4.420 nan 0.000 0.271 13 P C -1.334 175.842 177.300 -0.206 0.000 1.216 13 P CA -0.189 62.784 63.100 -0.211 0.000 0.776 13 P CB 0.585 32.157 31.700 -0.214 0.000 0.881 14 K N 2.233 122.610 120.400 -0.039 0.000 2.312 14 K HA 0.238 4.573 4.320 0.023 0.000 0.287 14 K C -0.273 176.327 176.600 0.001 0.000 1.062 14 K CA -0.081 56.218 56.287 0.020 0.000 0.934 14 K CB 0.381 32.916 32.500 0.058 0.000 1.027 14 K HN 0.361 nan 8.250 nan 0.000 0.478 15 D N 2.902 123.313 120.400 0.018 0.000 2.375 15 D HA 0.052 4.706 4.640 0.023 0.000 0.259 15 D C 0.042 176.384 176.300 0.069 0.000 1.235 15 D CA -0.415 53.600 54.000 0.025 0.000 0.924 15 D CB 0.999 41.797 40.800 -0.005 0.000 1.143 15 D HN 0.489 nan 8.370 nan 0.000 0.529 16 D N 2.198 122.648 120.400 0.084 0.000 2.178 16 D HA -0.105 4.549 4.640 0.023 0.000 0.201 16 D C 1.797 178.163 176.300 0.110 0.000 0.980 16 D CA 1.457 55.537 54.000 0.134 0.000 0.842 16 D CB 0.476 41.358 40.800 0.137 0.000 0.948 16 D HN 0.417 nan 8.370 nan 0.000 0.472 17 A N 0.256 123.113 122.820 0.063 0.000 1.897 17 A HA -0.148 4.186 4.320 0.023 0.000 0.215 17 A C 2.154 179.762 177.584 0.039 0.000 1.181 17 A CA 1.282 53.340 52.037 0.035 0.000 0.620 17 A CB -0.538 18.475 19.000 0.023 0.000 0.821 17 A HN 0.224 nan 8.150 nan 0.000 0.443 18 E N 0.349 120.581 120.200 0.052 0.000 2.072 18 E HA -0.124 4.240 4.350 0.023 0.000 0.191 18 E C 2.020 178.670 176.600 0.083 0.000 0.985 18 E CA 1.013 57.447 56.400 0.056 0.000 0.801 18 E CB -0.253 29.479 29.700 0.055 0.000 0.750 18 E HN 0.630 nan 8.360 nan 0.000 0.452 19 L N 0.162 121.460 121.223 0.125 0.000 2.046 19 L HA -0.145 4.209 4.340 0.023 0.000 0.208 19 L C 2.884 179.863 176.870 0.181 0.000 1.077 19 L CA 1.231 56.180 54.840 0.182 0.000 0.747 19 L CB -0.380 41.832 42.059 0.255 0.000 0.896 19 L HN 0.025 nan 8.230 nan 0.000 0.432 20 R N -0.494 120.063 120.500 0.096 0.000 2.189 20 R HA -0.099 4.255 4.340 0.023 0.000 0.223 20 R C 2.397 178.675 176.300 -0.037 0.000 1.092 20 R CA 0.888 56.934 56.100 -0.089 0.000 0.989 20 R CB -0.088 30.076 30.300 -0.226 0.000 0.876 20 R HN 0.334 nan 8.270 nan 0.000 0.457 21 R N -0.482 120.023 120.500 0.008 0.000 2.100 21 R HA -0.010 4.344 4.340 0.023 0.000 0.220 21 R C 2.244 178.559 176.300 0.026 0.000 1.091 21 R CA 0.909 57.015 56.100 0.009 0.000 0.986 21 R CB 0.052 30.360 30.300 0.014 0.000 0.888 21 R HN 0.074 nan 8.270 nan 0.000 0.444 22 R N 0.128 120.657 120.500 0.048 0.000 2.128 22 R HA 0.137 4.491 4.340 0.023 0.000 0.211 22 R C 0.206 176.544 176.300 0.064 0.000 1.067 22 R CA 0.228 56.360 56.100 0.054 0.000 1.010 22 R CB 0.247 30.585 30.300 0.063 0.000 0.922 22 R HN -0.008 nan 8.270 nan 0.000 0.457 23 L N 2.244 123.522 121.223 0.091 0.000 2.395 23 L HA 0.210 4.564 4.340 0.023 0.000 0.269 23 L C 0.602 177.525 176.870 0.089 0.000 1.133 23 L CA -0.654 54.250 54.840 0.107 0.000 0.812 23 L CB 1.386 43.547 42.059 0.170 0.000 1.125 23 L HN 0.255 nan 8.230 nan 0.000 0.452 24 T N -1.061 113.541 114.554 0.080 0.000 2.802 24 T HA 0.117 4.481 4.350 0.023 0.000 0.305 24 T C -1.852 172.902 174.700 0.091 0.000 1.053 24 T CA -1.299 60.840 62.100 0.066 0.000 1.058 24 T CB 0.836 69.737 68.868 0.055 0.000 0.988 24 T HN 0.373 nan 8.240 nan 0.000 0.539 25 P HA -0.100 nan 4.420 nan 0.000 0.216 25 P C 1.692 179.068 177.300 0.126 0.000 1.150 25 P CA 0.861 64.013 63.100 0.087 0.000 0.837 25 P CB -0.080 31.652 31.700 0.053 0.000 0.786 26 M N -0.526 119.133 119.600 0.098 0.000 2.086 26 M HA -0.189 4.305 4.480 0.023 0.000 0.261 26 M C 1.992 178.357 176.300 0.109 0.000 1.067 26 M CA 1.890 57.250 55.300 0.100 0.000 1.116 26 M CB -1.138 31.508 32.600 0.076 0.000 1.348 26 M HN -0.140 nan 8.290 nan 0.000 0.407 27 Q N -1.784 118.079 119.800 0.105 0.000 2.124 27 Q HA -0.220 4.134 4.340 0.023 0.000 0.202 27 Q C 2.025 178.072 176.000 0.079 0.000 0.977 27 Q CA 2.020 57.879 55.803 0.092 0.000 0.850 27 Q CB -0.471 28.321 28.738 0.090 0.000 0.901 27 Q HN 0.685 nan 8.270 nan 0.000 0.429 28 Y N 1.462 121.764 120.300 0.002 0.000 2.163 28 Y HA -0.198 4.372 4.550 0.033 0.000 0.288 28 Y C 2.129 177.982 175.900 -0.079 0.000 1.136 28 Y CA 1.324 59.396 58.100 -0.046 0.000 1.147 28 Y CB 0.266 38.691 38.460 -0.058 0.000 0.987 28 Y HN 0.005 nan 8.280 nan 0.000 0.509 29 E N -0.277 120.016 120.200 0.155 0.000 2.077 29 E HA -0.163 4.201 4.350 0.023 0.000 0.193 29 E C 2.447 179.080 176.600 0.056 0.000 0.989 29 E CA 1.334 57.808 56.400 0.123 0.000 0.800 29 E CB -0.742 29.081 29.700 0.205 0.000 0.746 29 E HN 0.402 nan 8.360 nan 0.000 0.452 30 V N 1.629 121.587 119.914 0.074 0.000 2.261 30 V HA -0.266 3.868 4.120 0.023 0.000 0.246 30 V C 2.715 178.870 176.094 0.102 0.000 1.047 30 V CA 2.501 64.872 62.300 0.119 0.000 1.015 30 V CB -1.071 30.834 31.823 0.137 0.000 0.642 30 V HN 0.461 nan 8.190 nan 0.000 0.446 31 T N -2.771 111.775 114.554 -0.013 0.000 2.942 31 T HA -0.127 4.237 4.350 0.023 0.000 0.265 31 T C 1.679 176.295 174.700 -0.140 0.000 1.062 31 T CA 0.898 62.968 62.100 -0.051 0.000 1.139 31 T CB -0.089 68.719 68.868 -0.099 0.000 0.883 31 T HN 0.403 nan 8.240 nan 0.000 0.468 32 Q N 0.288 119.885 119.800 -0.338 0.000 2.396 32 Q HA 0.189 4.543 4.340 0.023 0.000 0.220 32 Q C 1.079 176.964 176.000 -0.190 0.000 0.900 32 Q CA 0.901 56.432 55.803 -0.452 0.000 0.925 32 Q CB 0.111 28.183 28.738 -1.110 0.000 1.065 32 Q HN 0.809 nan 8.270 nan 0.000 0.535 33 H N -0.594 118.401 119.070 -0.126 0.000 2.674 33 H HA 0.446 5.016 4.556 0.024 0.000 0.274 33 H C 0.257 175.533 175.328 -0.087 0.000 1.121 33 H CA 0.019 56.035 56.048 -0.052 0.000 1.132 33 H CB 0.960 30.738 29.762 0.026 0.000 1.606 33 H HN 0.185 nan 8.280 nan 0.000 0.558 34 A N 0.990 123.769 122.820 -0.067 0.000 2.832 34 A HA -0.208 4.126 4.320 0.023 0.000 0.280 34 A C 1.059 178.510 177.584 -0.222 0.000 1.464 34 A CA 0.460 52.237 52.037 -0.434 0.000 0.804 34 A CB -2.140 16.542 19.000 -0.530 0.000 1.020 34 A HN 0.575 nan 8.150 nan 0.000 0.563 35 A N -0.522 122.301 122.820 0.005 0.000 2.386 35 A HA 0.597 4.931 4.320 0.023 0.000 0.246 35 A C 0.664 178.316 177.584 0.114 0.000 1.089 35 A CA 1.011 53.095 52.037 0.078 0.000 0.790 35 A CB 0.151 19.224 19.000 0.122 0.000 1.042 35 A HN 1.201 nan 8.150 nan 0.000 0.497 36 T N 1.864 116.489 114.554 0.118 0.000 2.809 36 T HA 0.325 4.689 4.350 0.023 0.000 0.284 36 T C -0.302 174.532 174.700 0.224 0.000 0.992 36 T CA -0.354 61.846 62.100 0.167 0.000 0.957 36 T CB 0.929 69.862 68.868 0.109 0.000 0.942 36 T HN 0.700 nan 8.240 nan 0.000 0.439 37 E N 3.641 124.015 120.200 0.289 0.000 2.414 37 E HA 0.099 4.463 4.350 0.023 0.000 0.263 37 E C -2.166 174.634 176.600 0.334 0.000 1.000 37 E CA -1.454 55.110 56.400 0.273 0.000 0.914 37 E CB 0.422 30.274 29.700 0.253 0.000 0.948 37 E HN 0.279 nan 8.360 nan 0.000 0.444 38 P HA 0.048 nan 4.420 nan 0.000 0.269 38 P C -2.485 174.661 177.300 -0.257 0.000 1.215 38 P CA -1.101 62.032 63.100 0.055 0.000 0.780 38 P CB -0.046 31.665 31.700 0.017 0.000 0.898 39 P HA -0.002 nan 4.420 nan 0.000 0.267 39 P C -0.179 176.762 177.300 -0.599 0.000 1.200 39 P CA 0.346 62.678 63.100 -1.279 0.000 0.772 39 P CB -0.072 30.896 31.700 -1.220 0.000 0.855 40 F N -0.588 119.019 119.950 -0.571 0.000 2.988 40 F HA -0.227 4.324 4.527 0.040 0.000 0.287 40 F C 1.343 177.003 175.800 -0.235 0.000 0.781 40 F CA 1.540 59.340 58.000 -0.332 0.000 1.221 40 F CB -2.955 35.886 39.000 -0.264 0.000 1.392 40 F HN 0.431 nan 8.300 nan 0.000 0.425 41 T N -3.345 111.118 114.554 -0.152 0.000 2.975 41 T HA 0.471 4.835 4.350 0.023 0.000 0.257 41 T C 1.117 175.766 174.700 -0.085 0.000 1.003 41 T CA 0.409 62.461 62.100 -0.081 0.000 0.932 41 T CB 0.281 69.117 68.868 -0.052 0.000 1.087 41 T HN 0.519 nan 8.240 nan 0.000 0.512 42 G N 0.837 109.566 108.800 -0.117 0.000 2.467 42 G HA2 0.339 4.313 3.960 0.023 0.000 0.257 42 G HA3 0.339 4.313 3.960 0.023 0.000 0.257 42 G C 0.488 175.319 174.900 -0.115 0.000 1.227 42 G CA -0.370 44.682 45.100 -0.079 0.000 0.835 42 G HN 0.364 nan 8.290 nan 0.000 0.556 43 E N 0.572 120.651 120.200 -0.201 0.000 2.118 43 E HA -0.188 4.177 4.350 0.023 0.000 0.195 43 E C 0.539 176.990 176.600 -0.248 0.000 0.992 43 E CA 1.244 57.454 56.400 -0.317 0.000 0.804 43 E CB -0.056 29.270 29.700 -0.623 0.000 0.741 43 E HN 0.629 nan 8.360 nan 0.000 0.458 44 Y N -0.469 119.843 120.300 0.020 0.000 2.555 44 Y HA 0.201 4.751 4.550 0.000 0.000 0.259 44 Y C 1.900 177.759 175.900 -0.068 0.000 1.179 44 Y CA 0.129 58.237 58.100 0.013 0.000 1.230 44 Y CB 0.110 38.645 38.460 0.126 0.000 1.146 44 Y HN -0.024 nan 8.280 nan 0.000 0.526 45 T N -0.250 114.318 114.554 0.023 0.000 2.665 45 T HA -0.168 4.197 4.350 0.023 0.000 0.268 45 T C 0.927 175.576 174.700 -0.085 0.000 1.035 45 T CA 2.067 64.119 62.100 -0.080 0.000 1.151 45 T CB -0.083 68.693 68.868 -0.153 0.000 0.862 45 T HN 0.300 nan 8.240 nan 0.000 0.438 46 D N 0.617 120.991 120.400 -0.043 0.000 2.440 46 D HA 0.134 4.788 4.640 0.023 0.000 0.216 46 D C 0.051 176.349 176.300 -0.004 0.000 1.150 46 D CA 0.076 54.048 54.000 -0.047 0.000 0.832 46 D CB 0.198 40.964 40.800 -0.057 0.000 0.992 46 D HN 0.259 nan 8.370 nan 0.000 0.502 47 T N 0.915 115.481 114.554 0.019 0.000 2.902 47 T HA 0.065 4.429 4.350 0.023 0.000 0.301 47 T C 1.206 175.914 174.700 0.013 0.000 1.012 47 T CA 0.472 62.577 62.100 0.008 0.000 1.151 47 T CB 1.326 70.202 68.868 0.012 0.000 0.946 47 T HN 0.086 nan 8.240 nan 0.000 0.542 48 E N 0.822 121.032 120.200 0.017 0.000 2.601 48 E HA 0.056 4.421 4.350 0.023 0.000 0.219 48 E C -0.260 176.376 176.600 0.059 0.000 0.964 48 E CA -0.324 56.112 56.400 0.060 0.000 1.050 48 E CB 0.572 30.327 29.700 0.092 0.000 1.068 48 E HN 0.625 nan 8.360 nan 0.000 0.496 49 D N 1.852 122.258 120.400 0.010 0.000 2.423 49 D HA 0.093 4.747 4.640 0.023 0.000 0.238 49 D C 0.153 176.592 176.300 0.232 0.000 1.142 49 D CA 0.287 54.345 54.000 0.097 0.000 0.884 49 D CB 0.966 41.826 40.800 0.101 0.000 1.199 49 D HN 0.065 nan 8.370 nan 0.000 0.438 50 A N 1.404 124.359 122.820 0.226 0.000 2.440 50 A HA 0.550 4.884 4.320 0.023 0.000 0.251 50 A C 0.803 178.534 177.584 0.244 0.000 1.089 50 A CA 0.663 52.824 52.037 0.207 0.000 0.779 50 A CB 0.459 19.528 19.000 0.114 0.000 1.022 50 A HN 0.708 nan 8.150 nan 0.000 0.492 51 G N 0.387 109.283 108.800 0.160 0.000 2.351 51 G HA2 0.414 4.389 3.960 0.023 0.000 0.279 51 G HA3 0.414 4.389 3.960 0.023 0.000 0.279 51 G C -1.559 173.267 174.900 -0.123 0.000 1.297 51 G CA -0.615 44.390 45.100 -0.159 0.000 0.886 51 G HN 0.733 nan 8.290 nan 0.000 0.493 52 I N 0.308 120.632 120.570 -0.410 0.000 2.582 52 I HA 0.429 4.613 4.170 0.023 0.000 0.292 52 I C -1.223 174.674 176.117 -0.367 0.000 1.066 52 I CA -0.949 60.184 61.300 -0.280 0.000 1.053 52 I CB 1.654 39.455 38.000 -0.332 0.000 1.241 52 I HN 0.528 nan 8.210 nan 0.000 0.421 53 Y N 4.309 124.542 120.300 -0.112 0.000 2.335 53 Y HA 0.393 4.969 4.550 0.043 0.000 0.339 53 Y C 0.185 175.971 175.900 -0.190 0.000 0.987 53 Y CA -0.380 57.695 58.100 -0.041 0.000 1.140 53 Y CB 0.870 39.329 38.460 -0.001 0.000 1.173 53 Y HN 0.462 nan 8.280 nan 0.000 0.486 54 H N 0.396 119.498 119.070 0.054 0.000 2.502 54 H HA 0.281 4.850 4.556 0.022 0.000 0.338 54 H C -0.497 174.838 175.328 0.012 0.000 1.155 54 H CA -0.896 55.143 56.048 -0.015 0.000 1.237 54 H CB 1.087 30.814 29.762 -0.058 0.000 1.534 54 H HN 0.810 nan 8.280 nan 0.000 0.523 55 C N 3.159 122.499 119.300 0.066 0.000 2.596 55 C HA -0.041 4.434 4.460 0.023 0.000 0.414 55 C C 2.108 177.109 174.990 0.018 0.000 1.396 55 C CA 0.089 59.108 59.018 0.003 0.000 1.698 55 C CB -0.976 26.709 27.740 -0.093 0.000 2.572 55 C HN 0.818 nan 8.230 nan 0.000 0.604 56 V N 6.203 126.136 119.914 0.031 0.000 2.809 56 V HA -0.048 4.086 4.120 0.023 0.000 0.256 56 V C 1.713 177.799 176.094 -0.014 0.000 1.080 56 V CA 2.309 64.635 62.300 0.043 0.000 1.102 56 V CB 0.051 31.923 31.823 0.082 0.000 0.705 56 V HN 0.922 nan 8.190 nan 0.000 0.475 57 V N -0.096 119.774 119.914 -0.075 0.000 2.374 57 V HA -0.135 3.999 4.120 0.023 0.000 0.241 57 V C 2.374 178.309 176.094 -0.265 0.000 1.034 57 V CA 1.911 64.140 62.300 -0.118 0.000 1.037 57 V CB 0.076 31.816 31.823 -0.138 0.000 0.682 57 V HN 0.824 nan 8.190 nan 0.000 0.463 58 C N -0.822 118.217 119.300 -0.435 0.000 3.230 58 C HA 0.650 5.124 4.460 0.023 0.000 0.300 58 C C 1.937 176.717 174.990 -0.350 0.000 1.292 58 C CA 0.004 58.550 59.018 -0.788 0.000 1.707 58 C CB 0.015 27.072 27.740 -1.137 0.000 2.181 58 C HN 0.918 nan 8.230 nan 0.000 0.655 59 G N 1.233 109.928 108.800 -0.176 0.000 2.179 59 G HA2 -0.217 3.757 3.960 0.023 0.000 0.260 59 G HA3 -0.217 3.757 3.960 0.023 0.000 0.260 59 G C 0.076 175.013 174.900 0.061 0.000 0.977 59 G CA 0.569 45.635 45.100 -0.056 0.000 0.641 59 G HN 0.674 nan 8.290 nan 0.000 0.533 60 T N 1.682 116.217 114.554 -0.032 0.000 2.908 60 T HA 0.446 4.810 4.350 0.023 0.000 0.301 60 T C 0.977 175.648 174.700 -0.050 0.000 1.019 60 T CA 0.569 62.649 62.100 -0.034 0.000 1.152 60 T CB 1.166 69.972 68.868 -0.104 0.000 0.966 60 T HN 1.451 nan 8.240 nan 0.000 0.540 61 A N 3.766 126.511 122.820 -0.125 0.000 2.492 61 A HA 0.405 4.739 4.320 0.023 0.000 0.254 61 A C 0.957 178.327 177.584 -0.356 0.000 1.091 61 A CA -0.254 51.541 52.037 -0.404 0.000 0.768 61 A CB -0.116 18.660 19.000 -0.374 0.000 1.028 61 A HN 0.967 nan 8.150 nan 0.000 0.498 62 L N 1.232 122.209 121.223 -0.409 0.000 2.600 62 L HA 0.381 4.735 4.340 0.023 0.000 0.213 62 L C -0.520 175.756 176.870 -0.991 0.000 1.045 62 L CA 0.393 54.859 54.840 -0.624 0.000 0.863 62 L CB 0.178 41.928 42.059 -0.516 0.000 1.189 62 L HN 0.653 nan 8.230 nan 0.000 0.484 63 F N -0.471 119.257 119.950 -0.372 0.000 2.591 63 F HA 0.393 4.852 4.527 -0.114 0.000 0.309 63 F C -0.226 175.461 175.800 -0.190 0.000 1.098 63 F CA -0.858 56.864 58.000 -0.464 0.000 0.937 63 F CB 1.784 40.108 39.000 -1.126 0.000 1.250 63 F HN -0.222 nan 8.300 nan 0.000 0.447 64 E N 0.177 120.419 120.200 0.070 0.000 2.214 64 E HA 0.279 4.643 4.350 0.023 0.000 0.274 64 E C 0.388 177.168 176.600 0.299 0.000 0.977 64 E CA -0.253 56.227 56.400 0.133 0.000 0.827 64 E CB 1.663 31.383 29.700 0.033 0.000 1.130 64 E HN 0.709 nan 8.360 nan 0.000 0.394 65 S N 1.486 117.401 115.700 0.358 0.000 2.402 65 S HA -0.176 4.308 4.470 0.023 0.000 0.233 65 S C 1.877 176.612 174.600 0.224 0.000 1.030 65 S CA 1.044 59.476 58.200 0.386 0.000 1.003 65 S CB -0.413 62.987 63.200 0.333 0.000 0.813 65 S HN 0.713 nan 8.310 nan 0.000 0.477 66 G N 0.838 109.731 108.800 0.156 0.000 2.509 66 G HA2 0.222 4.196 3.960 0.023 0.000 0.218 66 G HA3 0.222 4.196 3.960 0.023 0.000 0.218 66 G C 1.232 176.180 174.900 0.081 0.000 1.124 66 G CA 0.509 45.684 45.100 0.124 0.000 0.776 66 G HN 0.800 nan 8.290 nan 0.000 0.547 67 A N -0.746 122.040 122.820 -0.057 0.000 2.348 67 A HA 0.415 4.749 4.320 0.023 0.000 0.224 67 A C 1.055 178.454 177.584 -0.308 0.000 1.227 67 A CA -0.094 51.588 52.037 -0.590 0.000 0.885 67 A CB 0.074 18.777 19.000 -0.495 0.000 0.933 67 A HN 0.260 nan 8.150 nan 0.000 0.506 68 K N 0.591 121.012 120.400 0.036 0.000 2.249 68 K HA 0.438 4.772 4.320 0.023 0.000 0.280 68 K C -0.889 175.753 176.600 0.069 0.000 1.033 68 K CA -0.328 55.882 56.287 -0.129 0.000 0.946 68 K CB 0.382 32.787 32.500 -0.158 0.000 1.005 68 K HN 0.440 nan 8.250 nan 0.000 0.469 69 Y N -0.555 119.679 120.300 -0.109 0.000 2.644 69 Y HA 0.322 4.885 4.550 0.022 0.000 0.338 69 Y C -1.219 174.707 175.900 0.044 0.000 1.119 69 Y CA -1.174 56.923 58.100 -0.005 0.000 1.060 69 Y CB 0.748 39.300 38.460 0.153 0.000 1.294 69 Y HN 0.547 nan 8.280 nan 0.000 0.472 70 H N 1.429 120.496 119.070 -0.005 0.000 2.782 70 H HA 0.322 4.889 4.556 0.019 0.000 0.285 70 H C 0.177 175.447 175.328 -0.096 0.000 1.093 70 H CA 0.207 56.197 56.048 -0.098 0.000 1.410 70 H CB 1.143 30.916 29.762 0.018 0.000 1.439 70 H HN 0.818 nan 8.280 nan 0.000 0.469 71 S N 1.997 117.597 115.700 -0.167 0.000 2.506 71 S HA 0.119 4.603 4.470 0.023 0.000 0.219 71 S C 1.863 176.466 174.600 0.004 0.000 1.031 71 S CA 0.166 58.315 58.200 -0.084 0.000 0.911 71 S CB 0.530 63.564 63.200 -0.276 0.000 0.812 71 S HN 0.880 nan 8.310 nan 0.000 0.497 72 G N 1.305 110.094 108.800 -0.018 0.000 2.168 72 G HA2 -0.384 3.590 3.960 0.023 0.000 0.257 72 G HA3 -0.384 3.590 3.960 0.023 0.000 0.257 72 G C 0.997 175.923 174.900 0.043 0.000 0.997 72 G CA 0.659 45.785 45.100 0.044 0.000 0.708 72 G HN 1.378 nan 8.290 nan 0.000 0.520 73 C N -1.956 117.299 119.300 -0.075 0.000 2.514 73 C HA 0.599 5.073 4.460 0.023 0.000 0.271 73 C C 2.366 177.093 174.990 -0.438 0.000 1.399 73 C CA 0.974 59.947 59.018 -0.074 0.000 1.765 73 C CB -0.547 27.225 27.740 0.054 0.000 1.893 73 C HN 2.293 nan 8.230 nan 0.000 0.531 74 G N -2.020 106.241 108.800 -0.898 0.000 2.184 74 G HA2 -0.137 3.837 3.960 0.023 0.000 0.206 74 G HA3 -0.137 3.837 3.960 0.023 0.000 0.206 74 G C -0.217 173.874 174.900 -1.348 0.000 0.995 74 G CA 0.133 44.058 45.100 -1.958 0.000 0.651 74 G HN 0.570 nan 8.290 nan 0.000 0.511 75 W N -0.326 120.711 121.300 -0.438 0.000 2.975 75 W HA 0.496 5.177 4.660 0.034 0.000 0.342 75 W C -2.365 173.983 176.519 -0.286 0.000 1.168 75 W CA -2.283 54.895 57.345 -0.278 0.000 1.141 75 W CB 0.871 30.224 29.460 -0.179 0.000 1.445 75 W HN -0.125 nan 8.180 nan 0.000 0.560 76 P HA -0.057 nan 4.420 nan 0.000 0.261 76 P C -0.528 176.527 177.300 -0.408 0.000 1.173 76 P CA 1.122 64.056 63.100 -0.276 0.000 0.760 76 P CB 0.400 32.004 31.700 -0.159 0.000 0.783 77 S N 2.522 117.777 115.700 -0.742 0.000 2.557 77 S HA 0.603 5.087 4.470 0.023 0.000 0.291 77 S C -1.171 172.949 174.600 -0.800 0.000 1.116 77 S CA -0.429 57.407 58.200 -0.607 0.000 0.992 77 S CB 0.754 63.593 63.200 -0.601 0.000 1.028 77 S HN 0.233 nan 8.310 nan 0.000 0.484 78 Y N 1.115 121.395 120.300 -0.033 0.000 2.512 78 Y HA 0.418 4.972 4.550 0.007 0.000 0.348 78 Y C 0.663 176.793 175.900 0.384 0.000 0.990 78 Y CA -1.449 56.675 58.100 0.040 0.000 1.033 78 Y CB 0.853 39.114 38.460 -0.331 0.000 1.259 78 Y HN 0.783 nan 8.280 nan 0.000 0.461 79 F N -0.459 119.791 119.950 0.499 0.000 2.776 79 F HA 0.427 4.977 4.527 0.038 0.000 0.300 79 F C -0.042 175.991 175.800 0.388 0.000 1.116 79 F CA -0.331 57.869 58.000 0.333 0.000 1.375 79 F CB 0.121 39.120 39.000 -0.002 0.000 1.109 79 F HN 0.261 nan 8.300 nan 0.000 0.585 80 K N -0.226 120.281 120.400 0.179 0.000 2.610 80 K HA 0.452 4.786 4.320 0.023 0.000 0.278 80 K C -3.531 172.964 176.600 -0.176 0.000 0.964 80 K CA -1.883 54.426 56.287 0.036 0.000 0.859 80 K CB 1.896 34.466 32.500 0.118 0.000 1.434 80 K HN -0.277 nan 8.250 nan 0.000 0.410 81 P HA 0.261 nan 4.420 nan 0.000 0.282 81 P C 0.591 177.638 177.300 -0.421 0.000 1.287 81 P CA -0.649 62.039 63.100 -0.686 0.000 0.792 81 P CB 0.842 32.023 31.700 -0.865 0.000 1.163 82 I N -0.640 119.649 120.570 -0.468 0.000 2.315 82 I HA -0.153 4.032 4.170 0.023 0.000 0.248 82 I C 0.778 176.774 176.117 -0.202 0.000 1.117 82 I CA 1.806 62.939 61.300 -0.278 0.000 1.404 82 I CB -0.352 37.483 38.000 -0.276 0.000 1.071 82 I HN 0.533 nan 8.210 nan 0.000 0.419 83 D N -2.287 117.977 120.400 -0.227 0.000 2.665 83 D HA 0.195 4.849 4.640 0.023 0.000 0.287 83 D C 0.537 176.744 176.300 -0.155 0.000 1.266 83 D CA -0.255 53.655 54.000 -0.151 0.000 0.830 83 D CB 0.585 41.317 40.800 -0.112 0.000 1.356 83 D HN -0.122 nan 8.370 nan 0.000 0.437 84 G N -0.990 107.753 108.800 -0.094 0.000 2.744 84 G HA2 -0.081 3.893 3.960 0.023 0.000 0.211 84 G HA3 -0.081 3.893 3.960 0.023 0.000 0.211 84 G C 0.747 175.606 174.900 -0.068 0.000 1.143 84 G CA 0.247 45.306 45.100 -0.068 0.000 0.788 84 G HN 0.378 nan 8.290 nan 0.000 0.534 85 E N 0.224 120.374 120.200 -0.082 0.000 2.340 85 E HA -0.011 4.353 4.350 0.023 0.000 0.194 85 E C 2.741 179.290 176.600 -0.085 0.000 0.996 85 E CA 0.581 56.940 56.400 -0.067 0.000 0.869 85 E CB 0.330 29.996 29.700 -0.056 0.000 0.835 85 E HN 0.460 nan 8.360 nan 0.000 0.493 86 V N -1.363 118.464 119.914 -0.145 0.000 3.306 86 V HA 0.111 4.245 4.120 0.023 0.000 0.264 86 V C 0.935 176.924 176.094 -0.175 0.000 1.149 86 V CA 0.307 62.501 62.300 -0.177 0.000 1.143 86 V CB -0.042 31.619 31.823 -0.270 0.000 0.767 86 V HN -0.100 nan 8.190 nan 0.000 0.476 87 I N 1.527 122.006 120.570 -0.151 0.000 2.530 87 I HA 0.621 4.805 4.170 0.023 0.000 0.297 87 I C -1.064 175.041 176.117 -0.020 0.000 1.011 87 I CA -0.420 60.820 61.300 -0.101 0.000 1.107 87 I CB 1.469 39.409 38.000 -0.100 0.000 1.285 87 I HN 0.152 nan 8.210 nan 0.000 0.436 88 D N 4.357 124.765 120.400 0.013 0.000 2.256 88 D HA 0.429 5.083 4.640 0.023 0.000 0.246 88 D C -0.722 175.600 176.300 0.037 0.000 1.042 88 D CA -0.216 53.816 54.000 0.053 0.000 0.841 88 D CB 1.557 42.440 40.800 0.138 0.000 1.223 88 D HN 0.437 nan 8.370 nan 0.000 0.470 89 E N 2.023 122.242 120.200 0.032 0.000 2.207 89 E HA 0.493 4.857 4.350 0.023 0.000 0.270 89 E C -0.607 175.996 176.600 0.005 0.000 0.927 89 E CA -0.944 55.460 56.400 0.007 0.000 0.799 89 E CB 2.431 32.134 29.700 0.005 0.000 1.172 89 E HN 0.205 nan 8.360 nan 0.000 0.404 90 K N 2.624 123.014 120.400 -0.017 0.000 2.525 90 K HA 0.286 4.620 4.320 0.023 0.000 0.254 90 K C -0.938 175.628 176.600 -0.057 0.000 0.934 90 K CA -0.775 55.505 56.287 -0.010 0.000 0.802 90 K CB 1.241 33.753 32.500 0.020 0.000 1.295 90 K HN 0.367 nan 8.250 nan 0.000 0.433 91 M N 2.141 121.696 119.600 -0.075 0.000 2.248 91 M HA 0.110 4.604 4.480 0.023 0.000 0.337 91 M C -0.206 175.923 176.300 -0.286 0.000 1.121 91 M CA 0.385 55.547 55.300 -0.229 0.000 1.155 91 M CB 0.139 32.572 32.600 -0.277 0.000 1.514 91 M HN 0.555 nan 8.290 nan 0.000 0.452 92 D N 1.566 121.720 120.400 -0.410 0.000 2.593 92 D HA 0.280 4.934 4.640 0.023 0.000 0.251 92 D C -0.997 175.071 176.300 -0.387 0.000 1.140 92 D CA -0.259 53.597 54.000 -0.239 0.000 0.855 92 D CB 0.641 41.462 40.800 0.034 0.000 1.267 92 D HN 0.426 nan 8.370 nan 0.000 0.532 93 Y N 1.172 121.497 120.300 0.041 0.000 2.584 93 Y HA 0.140 4.708 4.550 0.030 0.000 0.254 93 Y C 1.238 177.141 175.900 0.004 0.000 1.177 93 Y CA -0.396 57.718 58.100 0.022 0.000 1.216 93 Y CB 0.305 38.771 38.460 0.010 0.000 1.172 93 Y HN 0.259 nan 8.280 nan 0.000 0.529 94 T N -3.284 111.326 114.554 0.093 0.000 2.868 94 T HA 0.136 4.500 4.350 0.023 0.000 0.292 94 T C 0.096 174.810 174.700 0.024 0.000 1.028 94 T CA -0.079 62.007 62.100 -0.023 0.000 1.059 94 T CB 0.370 69.185 68.868 -0.088 0.000 0.991 94 T HN 0.558 nan 8.240 nan 0.000 0.531 95 H N -0.262 118.830 119.070 0.038 0.000 2.862 95 H HA -0.097 4.473 4.556 0.023 0.000 0.290 95 H C 1.292 176.637 175.328 0.030 0.000 1.211 95 H CA 1.139 57.203 56.048 0.027 0.000 1.140 95 H CB -1.858 27.913 29.762 0.015 0.000 1.341 95 H HN 1.533 nan 8.280 nan 0.000 0.392 96 G N -0.809 108.044 108.800 0.089 0.000 2.249 96 G HA2 -0.334 3.640 3.960 0.023 0.000 0.273 96 G HA3 -0.334 3.640 3.960 0.023 0.000 0.273 96 G C 0.087 175.039 174.900 0.086 0.000 1.036 96 G CA 0.798 45.945 45.100 0.079 0.000 0.824 96 G HN 0.497 nan 8.290 nan 0.000 0.504 97 M N -0.895 118.762 119.600 0.096 0.000 2.631 97 M HA 0.505 4.999 4.480 0.023 0.000 0.288 97 M C -0.470 175.877 176.300 0.078 0.000 1.260 97 M CA -0.627 54.719 55.300 0.077 0.000 0.842 97 M CB 2.487 35.118 32.600 0.052 0.000 1.743 97 M HN 0.011 nan 8.290 nan 0.000 0.461 98 T N 2.212 116.799 114.554 0.055 0.000 2.791 98 T HA 0.673 5.037 4.350 0.023 0.000 0.288 98 T C -0.598 174.063 174.700 -0.065 0.000 0.999 98 T CA -0.660 61.430 62.100 -0.018 0.000 0.952 98 T CB 0.793 69.703 68.868 0.071 0.000 0.938 98 T HN 0.562 nan 8.240 nan 0.000 0.444 99 R N 1.316 121.727 120.500 -0.149 0.000 2.831 99 R HA 0.732 5.086 4.340 0.023 0.000 0.266 99 R C -1.405 174.808 176.300 -0.145 0.000 1.051 99 R CA -1.050 54.972 56.100 -0.130 0.000 0.943 99 R CB 1.714 31.916 30.300 -0.163 0.000 1.228 99 R HN 0.306 nan 8.270 nan 0.000 0.467 100 V N 1.456 121.274 119.914 -0.160 0.000 2.311 100 V HA 0.185 4.319 4.120 0.023 0.000 0.275 100 V C 0.088 176.115 176.094 -0.112 0.000 1.022 100 V CA -0.532 61.681 62.300 -0.144 0.000 0.830 100 V CB 1.021 32.740 31.823 -0.173 0.000 1.012 100 V HN 0.634 nan 8.190 nan 0.000 0.452 101 E N 3.583 123.723 120.200 -0.101 0.000 2.373 101 E HA 0.347 4.711 4.350 0.023 0.000 0.267 101 E C -1.121 175.352 176.600 -0.211 0.000 1.032 101 E CA -0.252 55.969 56.400 -0.297 0.000 0.889 101 E CB 1.452 31.053 29.700 -0.165 0.000 0.984 101 E HN 0.462 nan 8.360 nan 0.000 0.425 102 V N 5.297 125.047 119.914 -0.273 0.000 2.459 102 V HA 0.439 4.573 4.120 0.023 0.000 0.295 102 V C -0.034 175.959 176.094 -0.168 0.000 1.029 102 V CA -0.527 61.694 62.300 -0.132 0.000 0.874 102 V CB 1.574 33.388 31.823 -0.014 0.000 0.985 102 V HN 0.691 nan 8.190 nan 0.000 0.438 103 R N 2.156 122.601 120.500 -0.091 0.000 2.854 103 R HA 0.537 4.891 4.340 0.023 0.000 0.271 103 R C -0.815 175.417 176.300 -0.114 0.000 0.996 103 R CA -0.655 55.377 56.100 -0.114 0.000 0.961 103 R CB 1.907 32.157 30.300 -0.083 0.000 1.182 103 R HN 0.720 nan 8.270 nan 0.000 0.479 104 C N 1.845 121.046 119.300 -0.166 0.000 2.648 104 C HA 0.057 4.531 4.460 0.023 0.000 0.415 104 C C 1.586 176.488 174.990 -0.147 0.000 1.366 104 C CA -0.041 58.877 59.018 -0.166 0.000 1.756 104 C CB -0.877 26.750 27.740 -0.188 0.000 2.549 104 C HN 0.864 nan 8.230 nan 0.000 0.597 105 N N 2.242 120.911 118.700 -0.051 0.000 2.494 105 N HA -0.075 4.679 4.740 0.023 0.000 0.182 105 N C 1.667 177.266 175.510 0.148 0.000 1.076 105 N CA 1.121 54.228 53.050 0.096 0.000 0.908 105 N CB -0.016 38.501 38.487 0.050 0.000 0.967 105 N HN 0.896 nan 8.380 nan 0.000 0.449 106 Q N -0.661 119.152 119.800 0.021 0.000 2.163 106 Q HA 0.060 4.414 4.340 0.023 0.000 0.198 106 Q C 1.777 177.833 176.000 0.094 0.000 0.954 106 Q CA 1.437 57.273 55.803 0.054 0.000 0.851 106 Q CB -0.137 28.585 28.738 -0.027 0.000 0.928 106 Q HN 0.525 nan 8.270 nan 0.000 0.459 107 C N -3.981 115.265 119.300 -0.089 0.000 3.757 107 C HA 0.761 5.235 4.460 0.023 0.000 0.358 107 C C 1.553 176.263 174.990 -0.466 0.000 1.484 107 C CA 0.240 59.200 59.018 -0.098 0.000 1.862 107 C CB 0.231 27.890 27.740 -0.134 0.000 2.654 107 C HN 0.600 nan 8.230 nan 0.000 0.699 108 G N 1.470 109.710 108.800 -0.933 0.000 2.176 108 G HA2 0.098 4.072 3.960 0.023 0.000 0.253 108 G HA3 0.098 4.072 3.960 0.023 0.000 0.253 108 G C 0.376 174.971 174.900 -0.508 0.000 0.979 108 G CA 0.275 44.569 45.100 -1.343 0.000 0.641 108 G HN 1.806 nan 8.290 nan 0.000 0.530 109 A N 0.253 122.879 122.820 -0.324 0.000 2.567 109 A HA 0.428 4.762 4.320 0.023 0.000 0.240 109 A C 0.539 178.045 177.584 -0.130 0.000 1.053 109 A CA 0.902 52.830 52.037 -0.182 0.000 0.755 109 A CB -0.081 18.827 19.000 -0.154 0.000 0.978 109 A HN 1.478 nan 8.150 nan 0.000 0.507 110 H N 2.266 121.248 119.070 -0.146 0.000 3.004 110 H HA 0.275 4.899 4.556 0.114 0.000 0.316 110 H C 0.500 175.768 175.328 -0.101 0.000 1.014 110 H CA 0.353 56.327 56.048 -0.123 0.000 1.454 110 H CB 0.226 29.930 29.762 -0.096 0.000 1.472 110 H HN 0.526 nan 8.280 nan 0.000 0.571 111 L N 3.766 124.592 121.223 -0.663 0.000 2.445 111 L HA 0.410 4.764 4.340 0.023 0.000 0.207 111 L C 1.441 177.951 176.870 -0.600 0.000 1.053 111 L CA 0.580 55.152 54.840 -0.448 0.000 0.841 111 L CB 0.082 42.031 42.059 -0.183 0.000 1.074 111 L HN 0.843 nan 8.230 nan 0.000 0.479 112 G N -1.971 106.335 108.800 -0.824 0.000 2.566 112 G HA2 0.225 4.199 3.960 0.023 0.000 0.138 112 G HA3 0.225 4.199 3.960 0.023 0.000 0.138 112 G C -1.723 172.797 174.900 -0.634 0.000 1.133 112 G CA -0.634 44.141 45.100 -0.541 0.000 1.037 112 G HN 0.123 nan 8.290 nan 0.000 0.491 113 H N -2.100 116.824 119.070 -0.243 0.000 2.928 113 H HA 0.724 5.303 4.556 0.039 0.000 0.371 113 H C -1.044 173.993 175.328 -0.484 0.000 1.186 113 H CA -0.436 55.379 56.048 -0.387 0.000 1.134 113 H CB 2.495 31.934 29.762 -0.538 0.000 1.824 113 H HN 0.525 nan 8.280 nan 0.000 0.554 114 V N 2.986 122.581 119.914 -0.532 0.000 2.555 114 V HA 0.577 4.711 4.120 0.023 0.000 0.302 114 V C -1.468 174.191 176.094 -0.724 0.000 1.038 114 V CA -0.386 61.571 62.300 -0.572 0.000 0.887 114 V CB 0.528 31.975 31.823 -0.626 0.000 0.991 114 V HN 0.589 nan 8.190 nan 0.000 0.434 115 F N 3.178 123.046 119.950 -0.138 0.000 2.579 115 F HA 0.555 5.092 4.527 0.017 0.000 0.324 115 F C 0.918 176.678 175.800 -0.066 0.000 1.058 115 F CA -0.705 57.250 58.000 -0.075 0.000 0.944 115 F CB 2.106 41.083 39.000 -0.040 0.000 1.245 115 F HN 0.453 nan 8.300 nan 0.000 0.477 116 E N 0.200 120.498 120.200 0.163 0.000 2.370 116 E HA 0.021 4.385 4.350 0.023 0.000 0.194 116 E C -0.374 176.276 176.600 0.083 0.000 1.057 116 E CA 0.080 56.527 56.400 0.079 0.000 1.011 116 E CB -0.126 29.605 29.700 0.052 0.000 1.132 116 E HN 0.495 nan 8.360 nan 0.000 0.450 117 D N -0.660 119.811 120.400 0.117 0.000 2.559 117 D HA 0.086 4.741 4.640 0.023 0.000 0.234 117 D C 0.705 177.066 176.300 0.101 0.000 1.226 117 D CA -0.438 53.612 54.000 0.084 0.000 0.830 117 D CB 0.042 40.876 40.800 0.057 0.000 1.028 117 D HN 0.047 nan 8.370 nan 0.000 0.492 118 G N 0.503 109.362 108.800 0.097 0.000 2.535 118 G HA2 0.438 4.412 3.960 0.023 0.000 0.282 118 G HA3 0.438 4.412 3.960 0.023 0.000 0.282 118 G C -2.514 172.349 174.900 -0.061 0.000 1.350 118 G CA -1.492 43.648 45.100 0.068 0.000 1.039 118 G HN -0.013 nan 8.290 nan 0.000 0.509 119 P HA 0.159 nan 4.420 nan 0.000 0.261 119 P C 0.491 177.685 177.300 -0.175 0.000 1.203 119 P CA 0.067 63.009 63.100 -0.264 0.000 0.767 119 P CB 0.661 32.069 31.700 -0.486 0.000 0.785 120 R N 2.507 122.940 120.500 -0.112 0.000 2.235 120 R HA -0.078 4.277 4.340 0.023 0.000 0.213 120 R C 1.254 177.498 176.300 -0.094 0.000 1.059 120 R CA 1.151 57.205 56.100 -0.077 0.000 0.997 120 R CB -0.191 30.081 30.300 -0.046 0.000 0.884 120 R HN 0.580 nan 8.270 nan 0.000 0.462 121 D N 0.120 120.442 120.400 -0.131 0.000 2.349 121 D HA -0.036 4.618 4.640 0.023 0.000 0.224 121 D C 0.723 176.912 176.300 -0.185 0.000 1.029 121 D CA 0.567 54.485 54.000 -0.135 0.000 0.879 121 D CB 0.338 41.059 40.800 -0.131 0.000 0.906 121 D HN 0.160 nan 8.370 nan 0.000 0.528 122 K N -0.333 119.925 120.400 -0.236 0.000 3.791 122 K HA 0.130 4.464 4.320 0.023 0.000 0.307 122 K C 1.605 178.115 176.600 -0.151 0.000 1.022 122 K CA 0.420 56.529 56.287 -0.297 0.000 1.527 122 K CB -0.102 31.984 32.500 -0.690 0.000 3.340 122 K HN 0.004 nan 8.250 nan 0.000 1.013 123 T N -1.727 112.766 114.554 -0.100 0.000 3.057 123 T HA 0.191 4.555 4.350 0.023 0.000 0.254 123 T C 1.371 176.089 174.700 0.030 0.000 1.094 123 T CA 0.687 62.809 62.100 0.036 0.000 1.088 123 T CB 0.384 69.365 68.868 0.188 0.000 0.934 123 T HN 0.710 nan 8.240 nan 0.000 0.497 124 G N 1.280 110.072 108.800 -0.013 0.000 2.184 124 G HA2 -0.208 3.766 3.960 0.023 0.000 0.264 124 G HA3 -0.208 3.766 3.960 0.023 0.000 0.264 124 G C -0.110 174.811 174.900 0.035 0.000 0.975 124 G CA 0.364 45.463 45.100 -0.002 0.000 0.642 124 G HN 0.634 nan 8.290 nan 0.000 0.536 125 L N -0.400 120.869 121.223 0.077 0.000 2.334 125 L HA 0.694 5.048 4.340 0.023 0.000 0.276 125 L C 0.606 177.569 176.870 0.156 0.000 1.014 125 L CA -1.083 53.798 54.840 0.068 0.000 0.815 125 L CB 2.009 44.094 42.059 0.043 0.000 1.268 125 L HN 0.177 nan 8.230 nan 0.000 0.428 126 R N 2.205 122.779 120.500 0.123 0.000 2.310 126 R HA 0.328 4.682 4.340 0.023 0.000 0.316 126 R C -1.606 174.773 176.300 0.132 0.000 1.004 126 R CA -0.523 55.751 56.100 0.291 0.000 0.900 126 R CB 0.544 31.054 30.300 0.349 0.000 1.152 126 R HN 0.432 nan 8.270 nan 0.000 0.513 127 Y N 3.521 123.963 120.300 0.237 0.000 2.539 127 Y HA 0.162 4.708 4.550 -0.007 0.000 0.352 127 Y C 0.341 176.273 175.900 0.053 0.000 1.004 127 Y CA -0.318 57.859 58.100 0.128 0.000 1.278 127 Y CB 0.948 39.499 38.460 0.153 0.000 1.136 127 Y HN 0.476 nan 8.280 nan 0.000 0.528 128 C N 7.315 126.698 119.300 0.138 0.000 2.203 128 C HA 0.606 5.080 4.460 0.023 0.000 0.325 128 C C -0.642 174.310 174.990 -0.063 0.000 1.156 128 C CA -0.758 58.300 59.018 0.066 0.000 1.597 128 C CB -1.942 25.904 27.740 0.176 0.000 2.148 128 C HN 0.591 nan 8.230 nan 0.000 0.472 129 I N 5.508 126.048 120.570 -0.051 0.000 2.465 129 I HA 0.316 4.500 4.170 0.023 0.000 0.291 129 I C 0.124 176.246 176.117 0.009 0.000 1.014 129 I CA -0.490 60.768 61.300 -0.070 0.000 1.093 129 I CB 1.422 39.366 38.000 -0.094 0.000 1.267 129 I HN 0.645 nan 8.210 nan 0.000 0.431 130 N N 2.881 121.575 118.700 -0.010 0.000 2.454 130 N HA 0.044 4.798 4.740 0.023 0.000 0.260 130 N C 1.205 176.825 175.510 0.184 0.000 1.218 130 N CA 0.123 53.259 53.050 0.144 0.000 0.904 130 N CB 0.666 39.219 38.487 0.111 0.000 1.065 130 N HN 0.470 nan 8.380 nan 0.000 0.462 131 S N 1.577 117.416 115.700 0.231 0.000 2.387 131 S HA -0.246 4.238 4.470 0.023 0.000 0.230 131 S C 1.863 176.599 174.600 0.226 0.000 1.035 131 S CA 1.319 59.677 58.200 0.263 0.000 1.014 131 S CB -0.249 63.009 63.200 0.096 0.000 0.836 131 S HN 0.763 nan 8.310 nan 0.000 0.466 132 A N 0.699 123.607 122.820 0.147 0.000 2.216 132 A HA 0.379 4.713 4.320 0.023 0.000 0.214 132 A C 1.994 179.654 177.584 0.126 0.000 1.160 132 A CA 1.108 53.217 52.037 0.120 0.000 0.725 132 A CB -0.536 18.523 19.000 0.099 0.000 0.784 132 A HN 0.496 nan 8.150 nan 0.000 0.472 133 A N -0.988 121.910 122.820 0.130 0.000 2.238 133 A HA 0.542 4.876 4.320 0.023 0.000 0.210 133 A C 0.669 178.331 177.584 0.130 0.000 1.179 133 A CA 0.109 52.199 52.037 0.087 0.000 0.827 133 A CB -0.074 18.937 19.000 0.019 0.000 0.856 133 A HN 0.406 nan 8.150 nan 0.000 0.488 134 L N -1.164 120.201 121.223 0.237 0.000 2.301 134 L HA 0.526 4.880 4.340 0.023 0.000 0.264 134 L C -0.682 176.432 176.870 0.408 0.000 1.016 134 L CA -1.033 53.993 54.840 0.310 0.000 0.821 134 L CB 1.928 44.217 42.059 0.384 0.000 1.346 134 L HN 0.162 nan 8.230 nan 0.000 0.429 135 N N 0.218 119.121 118.700 0.338 0.000 2.310 135 N HA 0.410 5.164 4.740 0.023 0.000 0.292 135 N C -1.561 174.077 175.510 0.212 0.000 1.049 135 N CA -0.434 52.815 53.050 0.333 0.000 0.849 135 N CB 1.634 40.234 38.487 0.190 0.000 1.532 135 N HN 0.373 nan 8.380 nan 0.000 0.479 136 F N 2.258 122.157 119.950 -0.085 0.000 2.404 136 F HA 0.383 4.916 4.527 0.009 0.000 0.345 136 F C 0.216 175.916 175.800 -0.167 0.000 1.110 136 F CA -0.660 57.088 58.000 -0.419 0.000 1.130 136 F CB 0.879 39.422 39.000 -0.761 0.000 1.129 136 F HN 0.460 nan 8.300 nan 0.000 0.500 137 E N 5.586 125.295 120.200 -0.818 0.000 2.092 137 E HA 0.544 4.908 4.350 0.023 0.000 0.271 137 E C -0.983 174.941 176.600 -1.126 0.000 0.919 137 E CA -0.885 55.111 56.400 -0.674 0.000 0.760 137 E CB 1.006 30.552 29.700 -0.255 0.000 1.106 137 E HN 0.840 nan 8.360 nan 0.000 0.408 138 A N 5.027 127.333 122.820 -0.856 0.000 2.462 138 A HA 0.192 4.526 4.320 0.023 0.000 0.243 138 A C -0.127 177.283 177.584 -0.290 0.000 1.076 138 A CA -0.005 51.705 52.037 -0.545 0.000 0.773 138 A CB 0.380 19.325 19.000 -0.091 0.000 1.010 138 A HN 0.665 nan 8.150 nan 0.000 0.493 139 K N 3.253 123.554 120.400 -0.165 0.000 2.753 139 K HA 0.280 4.614 4.320 0.023 0.000 0.185 139 K C -2.556 174.035 176.600 -0.015 0.000 1.071 139 K CA -1.112 55.124 56.287 -0.083 0.000 0.999 139 K CB 1.293 33.743 32.500 -0.084 0.000 1.244 139 K HN 0.725 nan 8.250 nan 0.000 0.594 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.113 63.100 0.022 0.000 0.800 140 P CB 0.000 31.716 31.700 0.027 0.000 0.726