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 1qs4_1_A DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACEWGGI KQEFGXXXXP QSQGVIESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKGGIGGYS AGERIVDIIA DATA SEQUENCE TDIQ 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 56 C HA 0.000 nan 4.460 nan 0.000 0.325 56 C C 0.000 174.921 174.990 -0.115 0.000 1.270 56 C CA 0.000 58.951 59.018 -0.111 0.000 1.963 56 C CB 0.000 27.680 27.740 -0.101 0.000 2.134 57 S N 3.007 118.655 115.700 -0.086 0.000 2.558 57 S HA 0.337 4.806 4.470 -0.000 0.000 0.288 57 S C -0.779 173.760 174.600 -0.102 0.000 1.318 57 S CA 0.320 58.484 58.200 -0.060 0.000 1.056 57 S CB 0.609 63.798 63.200 -0.017 0.000 0.853 57 S HN 0.687 nan 8.310 nan 0.000 0.505 58 P HA 0.103 nan 4.420 nan 0.000 0.233 58 P C 0.850 178.254 177.300 0.173 0.000 1.167 58 P CA 0.763 63.894 63.100 0.052 0.000 0.770 58 P CB -0.196 31.553 31.700 0.082 0.000 0.837 59 G N -0.392 108.480 108.800 0.119 0.000 3.337 59 G HA2 0.252 4.212 3.960 -0.000 0.000 0.246 59 G HA3 0.252 4.212 3.960 -0.000 0.000 0.246 59 G C 0.442 175.495 174.900 0.256 0.000 1.131 59 G CA -0.178 45.065 45.100 0.239 0.000 0.773 59 G HN 0.186 nan 8.290 nan 0.000 0.544 60 I N 0.767 121.365 120.570 0.048 0.000 2.331 60 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 60 I C -0.728 175.352 176.117 -0.061 0.000 0.998 60 I CA -0.755 60.578 61.300 0.055 0.000 1.267 60 I CB 1.121 39.134 38.000 0.021 0.000 1.386 60 I HN 0.012 nan 8.210 nan 0.000 0.476 61 W N 4.418 125.732 121.300 0.024 0.000 2.882 61 W HA 0.553 5.213 4.660 -0.000 0.000 0.345 61 W C -0.344 176.198 176.519 0.038 0.000 1.125 61 W CA -0.530 56.842 57.345 0.046 0.000 1.167 61 W CB 1.258 30.773 29.460 0.091 0.000 1.431 61 W HN 0.303 nan 8.180 nan 0.000 0.543 62 Q N 1.703 121.663 119.800 0.266 0.000 2.321 62 Q HA 0.651 4.991 4.340 -0.000 0.000 0.270 62 Q C -1.733 174.328 176.000 0.103 0.000 1.032 62 Q CA -0.671 55.209 55.803 0.128 0.000 0.784 62 Q CB 1.421 30.188 28.738 0.050 0.000 1.264 62 Q HN 0.445 nan 8.270 nan 0.000 0.448 63 L N 2.847 124.050 121.223 -0.033 0.000 2.342 63 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 63 L C -0.810 175.908 176.870 -0.254 0.000 1.008 63 L CA -0.271 54.531 54.840 -0.064 0.000 0.818 63 L CB 2.163 44.233 42.059 0.018 0.000 1.296 63 L HN 0.721 nan 8.230 nan 0.000 0.427 64 D N -0.284 120.090 120.400 -0.044 0.000 2.694 64 D HA 0.456 5.096 4.640 -0.000 0.000 0.260 64 D C -1.762 174.606 176.300 0.112 0.000 1.250 64 D CA -0.231 53.786 54.000 0.028 0.000 0.763 64 D CB 1.558 42.335 40.800 -0.039 0.000 1.311 64 D HN 0.492 nan 8.370 nan 0.000 0.420 65 C N 0.739 120.116 119.300 0.128 0.000 2.411 65 C HA 0.911 5.371 4.460 -0.000 0.000 0.330 65 C C 0.307 175.202 174.990 -0.157 0.000 1.224 65 C CA -0.365 58.620 59.018 -0.055 0.000 1.770 65 C CB 1.195 28.891 27.740 -0.074 0.000 2.297 65 C HN 0.554 nan 8.230 nan 0.000 0.507 66 T N 0.930 115.291 114.554 -0.321 0.000 2.858 66 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 66 T C -1.392 172.931 174.700 -0.628 0.000 1.052 66 T CA -0.325 61.615 62.100 -0.268 0.000 1.009 66 T CB 1.086 69.901 68.868 -0.088 0.000 1.241 66 T HN 0.804 nan 8.240 nan 0.000 0.542 67 H N 0.536 119.613 119.070 0.011 0.000 2.930 67 H HA 0.634 5.190 4.556 -0.000 0.000 0.371 67 H C -1.168 174.167 175.328 0.012 0.000 1.169 67 H CA -0.657 55.397 56.048 0.010 0.000 1.157 67 H CB 1.740 31.508 29.762 0.010 0.000 1.789 67 H HN 0.399 nan 8.280 nan 0.000 0.547 68 L N 1.144 122.438 121.223 0.119 0.000 2.565 68 L HA 0.113 4.453 4.340 -0.000 0.000 0.261 68 L C -0.149 176.761 176.870 0.066 0.000 0.932 68 L CA -0.447 54.438 54.840 0.075 0.000 0.878 68 L CB 2.438 44.525 42.059 0.047 0.000 1.333 68 L HN 0.829 nan 8.230 nan 0.000 0.409 69 E N 1.816 122.048 120.200 0.053 0.000 2.586 69 E HA -0.258 4.092 4.350 -0.000 0.000 0.259 69 E C 0.914 177.542 176.600 0.047 0.000 1.107 69 E CA 0.711 57.137 56.400 0.043 0.000 0.754 69 E CB -1.077 28.647 29.700 0.039 0.000 1.335 69 E HN 1.145 nan 8.360 nan 0.000 0.411 70 G N 0.012 108.846 108.800 0.056 0.000 2.153 70 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.252 70 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.252 70 G C 0.086 175.029 174.900 0.073 0.000 0.994 70 G CA 1.057 46.188 45.100 0.052 0.000 0.698 70 G HN 0.277 nan 8.290 nan 0.000 0.521 71 K N -0.714 119.740 120.400 0.091 0.000 2.281 71 K HA 0.661 4.981 4.320 -0.000 0.000 0.242 71 K C -0.074 176.587 176.600 0.102 0.000 0.971 71 K CA -0.985 55.351 56.287 0.082 0.000 0.834 71 K CB 2.678 35.211 32.500 0.054 0.000 1.181 71 K HN 0.014 nan 8.250 nan 0.000 0.435 72 V N 3.288 123.237 119.914 0.058 0.000 2.407 72 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 72 V C -0.074 175.956 176.094 -0.107 0.000 1.037 72 V CA -0.581 61.693 62.300 -0.043 0.000 0.900 72 V CB 0.741 32.556 31.823 -0.014 0.000 0.983 72 V HN 0.575 nan 8.190 nan 0.000 0.459 73 I N 5.786 126.236 120.570 -0.199 0.000 2.354 73 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 73 I C -0.592 175.412 176.117 -0.187 0.000 1.007 73 I CA -0.646 60.569 61.300 -0.140 0.000 1.167 73 I CB 1.657 39.596 38.000 -0.101 0.000 1.320 73 I HN 0.420 nan 8.210 nan 0.000 0.458 74 L N 9.148 130.246 121.223 -0.208 0.000 2.281 74 L HA 0.472 4.812 4.340 -0.000 0.000 0.285 74 L C -0.481 176.182 176.870 -0.345 0.000 1.074 74 L CA 0.005 54.640 54.840 -0.342 0.000 0.817 74 L CB 1.146 42.850 42.059 -0.591 0.000 1.168 74 L HN 0.280 nan 8.230 nan 0.000 0.434 75 V N 4.720 124.510 119.914 -0.207 0.000 2.513 75 V HA 0.886 5.006 4.120 -0.000 0.000 0.299 75 V C 0.085 176.192 176.094 0.023 0.000 1.035 75 V CA -0.446 61.813 62.300 -0.069 0.000 0.889 75 V CB 1.280 33.077 31.823 -0.043 0.000 0.988 75 V HN 0.971 nan 8.190 nan 0.000 0.440 76 A N 3.982 126.924 122.820 0.203 0.000 2.356 76 A HA 0.886 5.206 4.320 -0.000 0.000 0.310 76 A C -1.104 176.699 177.584 0.365 0.000 1.075 76 A CA -0.534 51.722 52.037 0.366 0.000 0.746 76 A CB 1.760 21.113 19.000 0.589 0.000 1.221 76 A HN 0.670 nan 8.150 nan 0.000 0.443 77 V N 3.054 123.172 119.914 0.341 0.000 2.656 77 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 77 V C -0.186 175.925 176.094 0.028 0.000 1.051 77 V CA -0.580 61.817 62.300 0.162 0.000 0.893 77 V CB 1.821 33.659 31.823 0.025 0.000 0.999 77 V HN 0.954 nan 8.190 nan 0.000 0.426 78 H N 4.723 123.537 119.070 -0.425 0.000 2.908 78 H HA 0.172 4.728 4.556 -0.000 0.000 0.269 78 H C 1.190 176.234 175.328 -0.472 0.000 1.303 78 H CA 0.076 55.534 56.048 -0.984 0.000 1.341 78 H CB 1.540 30.495 29.762 -1.344 0.000 1.519 78 H HN 0.705 nan 8.280 nan 0.000 0.505 79 V N 3.130 122.729 119.914 -0.525 0.000 2.313 79 V HA -0.334 3.786 4.120 -0.000 0.000 0.253 79 V C 2.289 178.162 176.094 -0.368 0.000 1.070 79 V CA 2.084 64.174 62.300 -0.349 0.000 1.057 79 V CB -1.295 30.372 31.823 -0.261 0.000 0.653 79 V HN 0.652 nan 8.190 nan 0.000 0.450 80 A N 0.785 123.247 122.820 -0.596 0.000 1.969 80 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 80 A C 2.476 179.941 177.584 -0.199 0.000 1.169 80 A CA 2.553 54.359 52.037 -0.385 0.000 0.635 80 A CB -0.643 18.106 19.000 -0.418 0.000 0.810 80 A HN 1.067 nan 8.150 nan 0.000 0.445 81 S N -3.700 111.936 115.700 -0.108 0.000 2.539 81 S HA 0.433 4.902 4.470 -0.000 0.000 0.226 81 S C 1.473 176.091 174.600 0.030 0.000 1.054 81 S CA 1.133 59.347 58.200 0.023 0.000 0.910 81 S CB 0.247 63.510 63.200 0.105 0.000 0.818 81 S HN 1.846 nan 8.310 nan 0.000 0.490 82 G N 0.548 109.360 108.800 0.019 0.000 2.176 82 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.232 82 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.232 82 G C -0.067 174.942 174.900 0.181 0.000 0.986 82 G CA 0.057 45.199 45.100 0.070 0.000 0.643 82 G HN 0.775 nan 8.290 nan 0.000 0.522 83 Y N 2.342 122.647 120.300 0.008 0.000 2.597 83 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 83 Y C 0.793 176.705 175.900 0.019 0.000 1.216 83 Y CA 0.452 58.559 58.100 0.012 0.000 1.463 83 Y CB 0.290 38.634 38.460 -0.194 0.000 1.303 83 Y HN 0.637 nan 8.280 nan 0.000 0.576 84 I N 2.382 122.552 120.570 -0.667 0.000 2.934 84 I HA 0.686 4.856 4.170 -0.000 0.000 0.306 84 I C -1.537 174.251 176.117 -0.548 0.000 1.110 84 I CA -1.048 59.975 61.300 -0.462 0.000 1.019 84 I CB 2.663 40.424 38.000 -0.397 0.000 1.227 84 I HN 0.612 nan 8.210 nan 0.000 0.434 85 E N 2.640 122.787 120.200 -0.088 0.000 2.331 85 E HA 0.772 5.122 4.350 -0.000 0.000 0.275 85 E C -1.447 175.286 176.600 0.221 0.000 0.895 85 E CA -1.089 55.359 56.400 0.079 0.000 0.753 85 E CB 2.575 32.409 29.700 0.224 0.000 1.216 85 E HN 0.911 nan 8.360 nan 0.000 0.434 86 A N 2.518 125.467 122.820 0.215 0.000 2.606 86 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 86 A C -1.413 176.309 177.584 0.232 0.000 1.082 86 A CA -0.561 51.600 52.037 0.206 0.000 0.685 86 A CB 2.270 21.305 19.000 0.057 0.000 1.284 86 A HN 0.602 nan 8.150 nan 0.000 0.408 87 E N 0.298 120.603 120.200 0.176 0.000 2.378 87 E HA 0.467 4.817 4.350 -0.000 0.000 0.283 87 E C -1.768 174.868 176.600 0.060 0.000 0.979 87 E CA -0.605 55.888 56.400 0.156 0.000 0.795 87 E CB 2.123 31.992 29.700 0.281 0.000 1.221 87 E HN 0.536 nan 8.360 nan 0.000 0.428 88 V N 4.932 124.878 119.914 0.053 0.000 2.508 88 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 88 V C 0.451 176.566 176.094 0.036 0.000 1.041 88 V CA -0.018 62.297 62.300 0.024 0.000 1.016 88 V CB 0.292 32.135 31.823 0.032 0.000 0.984 88 V HN 0.459 nan 8.190 nan 0.000 0.478 89 I N 3.995 124.572 120.570 0.012 0.000 2.603 89 I HA 0.552 4.721 4.170 -0.000 0.000 0.300 89 I C -1.281 174.846 176.117 0.016 0.000 1.017 89 I CA -2.312 59.004 61.300 0.026 0.000 1.098 89 I CB 2.171 40.176 38.000 0.010 0.000 1.279 89 I HN 0.366 nan 8.210 nan 0.000 0.437 90 P HA -0.127 nan 4.420 nan 0.000 0.217 90 P C 0.366 177.671 177.300 0.007 0.000 1.151 90 P CA 1.464 64.571 63.100 0.011 0.000 0.849 90 P CB 0.215 31.918 31.700 0.004 0.000 0.787 91 A N -0.872 121.948 122.820 -0.000 0.000 2.604 91 A HA 0.355 4.675 4.320 -0.000 0.000 0.295 91 A C -0.739 176.832 177.584 -0.022 0.000 1.067 91 A CA -0.618 51.416 52.037 -0.004 0.000 0.683 91 A CB 0.761 19.756 19.000 -0.009 0.000 1.281 91 A HN -0.069 nan 8.150 nan 0.000 0.407 92 E N 1.465 121.655 120.200 -0.017 0.000 2.148 92 E HA 0.296 4.646 4.350 -0.000 0.000 0.308 92 E C 0.321 176.871 176.600 -0.082 0.000 1.278 92 E CA 0.359 56.728 56.400 -0.052 0.000 1.368 92 E CB -0.227 29.477 29.700 0.006 0.000 1.229 92 E HN 0.708 nan 8.360 nan 0.000 0.494 93 T N -2.648 111.853 114.554 -0.088 0.000 2.940 93 T HA 0.475 4.824 4.350 -0.000 0.000 0.288 93 T C 1.271 175.908 174.700 -0.106 0.000 1.045 93 T CA -0.435 61.615 62.100 -0.082 0.000 1.018 93 T CB 1.648 70.488 68.868 -0.048 0.000 1.151 93 T HN 0.087 nan 8.240 nan 0.000 0.529 94 G N -0.639 108.115 108.800 -0.078 0.000 2.422 94 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 94 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 94 G C 1.279 176.165 174.900 -0.023 0.000 1.140 94 G CA 0.735 45.799 45.100 -0.059 0.000 0.775 94 G HN 0.797 nan 8.290 nan 0.000 0.545 95 Q N -0.205 119.583 119.800 -0.020 0.000 2.020 95 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 95 Q C 2.500 178.517 176.000 0.028 0.000 0.982 95 Q CA 1.346 57.145 55.803 -0.007 0.000 0.838 95 Q CB -0.048 28.671 28.738 -0.032 0.000 0.899 95 Q HN 0.386 nan 8.270 nan 0.000 0.423 96 E N -0.461 119.749 120.200 0.017 0.000 2.150 96 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 96 E C 1.952 178.617 176.600 0.109 0.000 0.985 96 E CA 1.278 57.724 56.400 0.077 0.000 0.814 96 E CB -0.169 29.549 29.700 0.029 0.000 0.752 96 E HN 0.362 nan 8.360 nan 0.000 0.466 97 T N 1.090 115.649 114.554 0.009 0.000 2.857 97 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 97 T C 1.959 176.732 174.700 0.122 0.000 1.048 97 T CA 1.181 63.272 62.100 -0.014 0.000 1.139 97 T CB -0.078 68.662 68.868 -0.213 0.000 0.874 97 T HN 0.254 nan 8.240 nan 0.000 0.455 98 A N 0.518 123.402 122.820 0.107 0.000 1.898 98 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 98 A C 2.089 179.772 177.584 0.165 0.000 1.181 98 A CA 1.280 53.392 52.037 0.124 0.000 0.620 98 A CB -0.928 18.123 19.000 0.084 0.000 0.819 98 A HN 0.525 nan 8.150 nan 0.000 0.442 99 Y N -0.664 119.660 120.300 0.040 0.000 2.145 99 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 99 Y C 1.988 177.926 175.900 0.064 0.000 1.145 99 Y CA 1.529 59.643 58.100 0.023 0.000 1.148 99 Y CB -0.766 37.704 38.460 0.016 0.000 0.981 99 Y HN 0.366 nan 8.280 nan 0.000 0.507 100 F N -0.165 119.759 119.950 -0.044 0.000 2.126 100 F HA -0.234 4.293 4.527 0.000 0.000 0.299 100 F C 2.194 177.929 175.800 -0.108 0.000 1.096 100 F CA 1.642 59.576 58.000 -0.110 0.000 1.255 100 F CB -0.607 38.383 39.000 -0.016 0.000 0.997 100 F HN 0.109 nan 8.300 nan 0.000 0.479 101 L N -0.369 120.971 121.223 0.195 0.000 2.056 101 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 101 L C 2.428 179.258 176.870 -0.067 0.000 1.078 101 L CA 1.177 56.067 54.840 0.083 0.000 0.749 101 L CB -0.466 41.686 42.059 0.154 0.000 0.901 101 L HN 0.245 nan 8.230 nan 0.000 0.433 102 L N -0.361 120.827 121.223 -0.059 0.000 2.079 102 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 102 L C 2.581 179.357 176.870 -0.157 0.000 1.081 102 L CA 1.506 56.303 54.840 -0.072 0.000 0.752 102 L CB -0.322 41.681 42.059 -0.093 0.000 0.896 102 L HN 0.240 nan 8.230 nan 0.000 0.433 103 K N -0.467 119.756 120.400 -0.294 0.000 2.025 103 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 103 K C 1.959 178.373 176.600 -0.309 0.000 1.049 103 K CA 1.114 57.197 56.287 -0.340 0.000 0.933 103 K CB -0.278 31.933 32.500 -0.480 0.000 0.714 103 K HN 0.052 nan 8.250 nan 0.000 0.438 104 L N 1.107 122.098 121.223 -0.386 0.000 2.012 104 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 104 L C 2.178 178.913 176.870 -0.226 0.000 1.073 104 L CA 1.905 56.536 54.840 -0.348 0.000 0.748 104 L CB -0.636 41.136 42.059 -0.478 0.000 0.891 104 L HN 0.158 nan 8.230 nan 0.000 0.431 105 A N -0.778 121.934 122.820 -0.181 0.000 1.969 105 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 105 A C 2.210 179.762 177.584 -0.053 0.000 1.169 105 A CA 1.299 53.283 52.037 -0.089 0.000 0.635 105 A CB -1.428 17.564 19.000 -0.013 0.000 0.810 105 A HN 0.528 nan 8.150 nan 0.000 0.445 106 G N -1.470 107.285 108.800 -0.075 0.000 2.776 106 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.209 106 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.209 106 G C 1.502 176.310 174.900 -0.154 0.000 1.145 106 G CA 0.801 45.859 45.100 -0.069 0.000 0.791 106 G HN 0.531 nan 8.290 nan 0.000 0.530 107 R N -1.770 118.593 120.500 -0.228 0.000 2.164 107 R HA 0.274 4.614 4.340 -0.000 0.000 0.198 107 R C -0.065 175.876 176.300 -0.598 0.000 1.028 107 R CA -0.038 55.781 56.100 -0.469 0.000 1.083 107 R CB 0.374 30.341 30.300 -0.555 0.000 1.026 107 R HN 0.357 nan 8.270 nan 0.000 0.514 108 W N -0.281 120.967 121.300 -0.086 0.000 2.929 108 W HA 0.449 5.109 4.660 0.000 0.000 0.345 108 W C -2.313 174.219 176.519 0.022 0.000 1.151 108 W CA -2.496 54.848 57.345 -0.002 0.000 1.111 108 W CB 0.689 30.227 29.460 0.129 0.000 1.449 108 W HN -0.203 nan 8.180 nan 0.000 0.572 109 P HA 0.128 nan 4.420 nan 0.000 0.256 109 P C -0.615 176.873 177.300 0.313 0.000 1.689 109 P CA 0.035 63.284 63.100 0.248 0.000 1.124 109 P CB 0.011 31.841 31.700 0.217 0.000 1.766 110 V N 4.763 124.788 119.914 0.185 0.000 2.372 110 V HA 0.115 4.235 4.120 -0.000 0.000 0.261 110 V C 1.322 177.494 176.094 0.131 0.000 1.055 110 V CA 0.334 62.716 62.300 0.138 0.000 0.930 110 V CB 1.061 32.803 31.823 -0.135 0.000 1.031 110 V HN 0.263 nan 8.190 nan 0.000 0.479 111 K N 2.392 122.903 120.400 0.186 0.000 2.262 111 K HA 0.231 4.550 4.320 -0.000 0.000 0.200 111 K C 0.590 177.225 176.600 0.059 0.000 1.058 111 K CA 0.779 57.128 56.287 0.103 0.000 0.974 111 K CB 0.475 33.035 32.500 0.099 0.000 0.910 111 K HN 0.692 nan 8.250 nan 0.000 0.484 112 T N 0.583 115.179 114.554 0.070 0.000 2.921 112 T HA 0.489 4.839 4.350 -0.000 0.000 0.297 112 T C -1.253 173.394 174.700 -0.089 0.000 1.013 112 T CA -0.916 61.147 62.100 -0.062 0.000 0.990 112 T CB 1.959 70.746 68.868 -0.135 0.000 1.023 112 T HN -0.059 nan 8.240 nan 0.000 0.447 113 V N 0.686 120.480 119.914 -0.199 0.000 2.409 113 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 113 V C -0.678 175.188 176.094 -0.380 0.000 1.020 113 V CA -0.785 61.417 62.300 -0.163 0.000 0.848 113 V CB 1.107 32.894 31.823 -0.061 0.000 0.990 113 V HN 0.872 nan 8.190 nan 0.000 0.430 114 H N 4.134 123.135 119.070 -0.115 0.000 2.488 114 H HA 0.773 5.329 4.556 -0.000 0.000 0.322 114 H C 0.320 175.475 175.328 -0.289 0.000 1.078 114 H CA 0.369 56.299 56.048 -0.196 0.000 1.260 114 H CB 2.125 31.815 29.762 -0.119 0.000 1.425 114 H HN 1.051 nan 8.280 nan 0.000 0.471 115 T N -0.392 113.988 114.554 -0.289 0.000 2.787 115 T HA 0.297 4.647 4.350 -0.000 0.000 0.297 115 T C -0.295 174.292 174.700 -0.187 0.000 1.221 115 T CA -1.132 60.701 62.100 -0.445 0.000 1.006 115 T CB 1.890 70.203 68.868 -0.926 0.000 1.328 115 T HN 0.457 nan 8.240 nan 0.000 0.509 116 D N 0.117 120.437 120.400 -0.134 0.000 2.478 116 D HA 0.232 4.872 4.640 -0.000 0.000 0.274 116 D C 0.806 177.272 176.300 0.276 0.000 1.234 116 D CA -0.711 53.338 54.000 0.082 0.000 1.069 116 D CB 0.150 40.992 40.800 0.070 0.000 1.113 116 D HN 0.620 nan 8.370 nan 0.000 0.571 117 N N -1.313 117.537 118.700 0.250 0.000 2.416 117 N HA 0.105 4.845 4.740 -0.000 0.000 0.215 117 N C 0.588 176.239 175.510 0.234 0.000 1.208 117 N CA -0.355 52.837 53.050 0.237 0.000 0.834 117 N CB -0.561 37.979 38.487 0.088 0.000 1.072 117 N HN 0.520 nan 8.380 nan 0.000 0.472 118 G N -0.274 108.734 108.800 0.347 0.000 2.287 118 G HA2 0.002 3.962 3.960 -0.000 0.000 0.235 118 G HA3 0.002 3.962 3.960 -0.000 0.000 0.235 118 G C 0.709 175.748 174.900 0.232 0.000 1.258 118 G CA -0.299 44.993 45.100 0.321 0.000 0.884 118 G HN 0.263 nan 8.290 nan 0.000 0.518 119 S N 1.692 117.457 115.700 0.108 0.000 2.400 119 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 119 S C 2.453 177.067 174.600 0.023 0.000 1.025 119 S CA 1.366 59.599 58.200 0.054 0.000 0.993 119 S CB -0.185 63.028 63.200 0.022 0.000 0.808 119 S HN 0.881 nan 8.310 nan 0.000 0.478 120 N N 1.094 119.758 118.700 -0.060 0.000 2.216 120 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 120 N C 1.322 176.730 175.510 -0.170 0.000 1.017 120 N CA 1.162 54.096 53.050 -0.194 0.000 0.861 120 N CB -0.882 37.364 38.487 -0.401 0.000 0.986 120 N HN 0.465 nan 8.380 nan 0.000 0.428 121 F N 1.496 121.526 119.950 0.132 0.000 2.456 121 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 121 F C 2.362 178.384 175.800 0.371 0.000 1.104 121 F CA 1.204 59.330 58.000 0.210 0.000 1.435 121 F CB -0.096 39.035 39.000 0.218 0.000 1.078 121 F HN 0.199 nan 8.300 nan 0.000 0.546 122 T N -3.098 111.690 114.554 0.390 0.000 3.069 122 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 122 T C 0.828 175.592 174.700 0.107 0.000 1.053 122 T CA 0.052 62.270 62.100 0.196 0.000 0.964 122 T CB -0.679 68.148 68.868 -0.068 0.000 1.005 122 T HN 0.093 nan 8.240 nan 0.000 0.532 123 S N 1.989 117.752 115.700 0.105 0.000 2.573 123 S HA 0.127 4.597 4.470 -0.000 0.000 0.277 123 S C 1.652 176.295 174.600 0.073 0.000 1.346 123 S CA 0.116 58.351 58.200 0.058 0.000 1.034 123 S CB 0.823 64.041 63.200 0.030 0.000 0.879 123 S HN 0.527 nan 8.310 nan 0.000 0.528 124 T N -1.694 112.889 114.554 0.048 0.000 2.867 124 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 124 T C 1.785 176.520 174.700 0.059 0.000 1.057 124 T CA 1.616 63.748 62.100 0.053 0.000 1.136 124 T CB -1.129 67.759 68.868 0.035 0.000 0.874 124 T HN 0.749 nan 8.240 nan 0.000 0.466 125 T N 0.750 115.332 114.554 0.046 0.000 2.788 125 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 125 T C 1.909 176.648 174.700 0.064 0.000 1.044 125 T CA 1.182 63.307 62.100 0.042 0.000 1.139 125 T CB -0.644 68.237 68.868 0.022 0.000 0.867 125 T HN 0.280 nan 8.240 nan 0.000 0.454 126 V N 1.261 121.225 119.914 0.084 0.000 2.548 126 V HA -0.016 4.104 4.120 -0.000 0.000 0.249 126 V C 2.561 178.737 176.094 0.136 0.000 1.055 126 V CA 1.824 64.193 62.300 0.115 0.000 1.065 126 V CB -0.514 31.395 31.823 0.145 0.000 0.681 126 V HN 0.509 nan 8.190 nan 0.000 0.462 127 K N 0.568 121.052 120.400 0.139 0.000 2.057 127 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 127 K C 2.163 178.837 176.600 0.123 0.000 1.049 127 K CA 1.629 58.001 56.287 0.142 0.000 0.931 127 K CB -0.282 32.295 32.500 0.129 0.000 0.714 127 K HN 0.418 nan 8.250 nan 0.000 0.440 128 A N 1.105 123.990 122.820 0.107 0.000 1.877 128 A HA -0.080 4.239 4.320 -0.000 0.000 0.216 128 A C 2.351 180.025 177.584 0.151 0.000 1.186 128 A CA 1.809 53.914 52.037 0.113 0.000 0.620 128 A CB -0.837 18.212 19.000 0.081 0.000 0.822 128 A HN 0.490 nan 8.150 nan 0.000 0.443 129 A N -0.881 122.015 122.820 0.126 0.000 1.883 129 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 129 A C 2.307 180.014 177.584 0.204 0.000 1.186 129 A CA 1.792 53.916 52.037 0.145 0.000 0.624 129 A CB -1.347 17.712 19.000 0.100 0.000 0.822 129 A HN 0.611 nan 8.150 nan 0.000 0.444 130 C N -0.939 118.455 119.300 0.156 0.000 2.425 130 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 130 C C 2.647 177.716 174.990 0.131 0.000 1.280 130 C CA 1.141 60.238 59.018 0.132 0.000 1.744 130 C CB -1.140 26.662 27.740 0.102 0.000 1.989 130 C HN 0.782 nan 8.230 nan 0.000 0.491 131 E N -0.690 119.596 120.200 0.144 0.000 2.028 131 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 131 E C 2.035 178.713 176.600 0.129 0.000 0.988 131 E CA 1.377 57.848 56.400 0.118 0.000 0.799 131 E CB -0.289 29.482 29.700 0.118 0.000 0.755 131 E HN 0.759 nan 8.360 nan 0.000 0.447 132 W N 0.967 122.280 121.300 0.022 0.000 2.318 132 W HA -0.113 4.547 4.660 -0.001 0.000 0.313 132 W C 1.919 178.444 176.519 0.010 0.000 1.221 132 W CA 2.259 59.614 57.345 0.016 0.000 1.266 132 W CB -0.504 28.966 29.460 0.018 0.000 1.150 132 W HN 0.151 nan 8.180 nan 0.000 0.496 133 G N -0.875 108.089 108.800 0.273 0.000 2.920 133 G HA2 0.255 4.215 3.960 -0.000 0.000 0.208 133 G HA3 0.255 4.215 3.960 -0.000 0.000 0.208 133 G C 1.106 175.998 174.900 -0.013 0.000 1.159 133 G CA 0.221 45.389 45.100 0.113 0.000 0.784 133 G HN 0.855 nan 8.290 nan 0.000 0.535 134 G N 0.080 108.865 108.800 -0.024 0.000 2.273 134 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 134 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 134 G C 0.145 175.049 174.900 0.007 0.000 1.047 134 G CA 0.267 45.351 45.100 -0.027 0.000 0.869 134 G HN 0.512 nan 8.290 nan 0.000 0.502 135 I N -0.150 120.438 120.570 0.031 0.000 2.377 135 I HA 0.368 4.537 4.170 -0.000 0.000 0.293 135 I C 0.565 176.692 176.117 0.016 0.000 0.987 135 I CA -0.869 60.448 61.300 0.027 0.000 1.185 135 I CB 1.740 39.762 38.000 0.037 0.000 1.341 135 I HN 0.143 nan 8.210 nan 0.000 0.455 136 K N 6.805 127.201 120.400 -0.007 0.000 2.201 136 K HA 0.366 4.686 4.320 -0.000 0.000 0.278 136 K C -0.786 175.762 176.600 -0.086 0.000 1.027 136 K CA -0.480 55.793 56.287 -0.024 0.000 0.909 136 K CB 0.966 33.451 32.500 -0.024 0.000 1.062 136 K HN 0.566 nan 8.250 nan 0.000 0.465 137 Q N 2.656 122.410 119.800 -0.076 0.000 2.245 137 Q HA 0.256 4.596 4.340 -0.000 0.000 0.256 137 Q C -0.949 174.907 176.000 -0.241 0.000 0.942 137 Q CA -0.797 54.876 55.803 -0.216 0.000 0.896 137 Q CB 1.914 30.548 28.738 -0.174 0.000 1.272 137 Q HN 0.498 nan 8.270 nan 0.000 0.442 138 E N 2.037 121.982 120.200 -0.425 0.000 2.241 138 E HA 0.203 4.552 4.350 -0.000 0.000 0.263 138 E C -0.777 175.658 176.600 -0.275 0.000 0.882 138 E CA -0.284 56.008 56.400 -0.179 0.000 0.769 138 E CB 1.081 30.780 29.700 -0.002 0.000 1.185 138 E HN 0.590 nan 8.360 nan 0.000 0.415 139 F N 0.292 120.283 119.950 0.067 0.000 2.678 139 F HA 0.309 4.836 4.527 -0.000 0.000 0.305 139 F C 1.223 177.051 175.800 0.047 0.000 1.090 139 F CA -0.274 57.755 58.000 0.049 0.000 1.272 139 F CB 1.117 40.145 39.000 0.045 0.000 1.060 139 F HN 0.386 nan 8.300 nan 0.000 0.576 146 Q N -0.138 119.635 119.800 -0.045 0.000 2.348 146 Q HA -0.207 4.133 4.340 -0.000 0.000 0.221 146 Q C 0.370 176.339 176.000 -0.051 0.000 0.735 146 Q CA 1.674 57.452 55.803 -0.041 0.000 1.351 146 Q CB -1.026 27.691 28.738 -0.035 0.000 1.640 146 Q HN 0.638 nan 8.270 nan 0.000 0.667 147 S N -0.628 115.032 115.700 -0.067 0.000 2.592 147 S HA 0.101 4.571 4.470 -0.000 0.000 0.256 147 S C 1.050 175.604 174.600 -0.076 0.000 1.369 147 S CA 1.476 59.624 58.200 -0.086 0.000 0.984 147 S CB 0.923 64.052 63.200 -0.118 0.000 0.919 147 S HN 0.520 nan 8.310 nan 0.000 0.576 148 Q N -0.133 119.615 119.800 -0.087 0.000 2.223 148 Q HA -0.214 4.126 4.340 -0.000 0.000 0.152 148 Q C 1.048 177.021 176.000 -0.046 0.000 1.694 148 Q CA 2.861 58.622 55.803 -0.069 0.000 1.200 148 Q CB -1.859 26.840 28.738 -0.064 0.000 1.182 148 Q HN 0.925 nan 8.270 nan 0.000 0.882 149 G N -1.333 107.442 108.800 -0.041 0.000 2.838 149 G HA2 0.188 4.148 3.960 -0.000 0.000 0.210 149 G HA3 0.188 4.148 3.960 -0.000 0.000 0.210 149 G C 1.162 176.046 174.900 -0.027 0.000 1.153 149 G CA 0.547 45.631 45.100 -0.028 0.000 0.778 149 G HN 0.271 nan 8.290 nan 0.000 0.539 150 V N 1.037 120.928 119.914 -0.038 0.000 2.343 150 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 150 V C 2.534 178.609 176.094 -0.031 0.000 1.051 150 V CA 1.511 63.789 62.300 -0.036 0.000 1.036 150 V CB -0.297 31.494 31.823 -0.053 0.000 0.654 150 V HN 0.387 nan 8.190 nan 0.000 0.451 151 I N 0.204 120.753 120.570 -0.035 0.000 2.394 151 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 151 I C 2.412 178.515 176.117 -0.022 0.000 1.136 151 I CA 1.811 63.093 61.300 -0.031 0.000 1.425 151 I CB -0.325 37.653 38.000 -0.037 0.000 1.079 151 I HN 0.440 nan 8.210 nan 0.000 0.425 152 E N -0.368 119.821 120.200 -0.017 0.000 2.072 152 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 152 E C 2.151 178.749 176.600 -0.005 0.000 0.985 152 E CA 1.428 57.824 56.400 -0.007 0.000 0.801 152 E CB -0.042 29.656 29.700 -0.004 0.000 0.750 152 E HN 0.514 nan 8.360 nan 0.000 0.452 153 S N 0.486 116.183 115.700 -0.007 0.000 2.356 153 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 153 S C 1.926 176.526 174.600 0.000 0.000 1.032 153 S CA 1.200 59.400 58.200 0.000 0.000 1.005 153 S CB -0.132 63.069 63.200 0.002 0.000 0.867 153 S HN 0.309 nan 8.310 nan 0.000 0.449 154 M N 2.029 121.622 119.600 -0.013 0.000 2.080 154 M HA -0.074 4.406 4.480 -0.000 0.000 0.260 154 M C 1.743 178.017 176.300 -0.044 0.000 1.068 154 M CA 1.276 56.554 55.300 -0.037 0.000 1.109 154 M CB -1.761 30.800 32.600 -0.065 0.000 1.342 154 M HN 0.238 nan 8.290 nan 0.000 0.405 155 N N 0.828 119.509 118.700 -0.031 0.000 2.069 155 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 155 N C 1.653 177.157 175.510 -0.010 0.000 1.031 155 N CA 1.349 54.384 53.050 -0.024 0.000 0.852 155 N CB -0.355 38.124 38.487 -0.012 0.000 1.018 155 N HN 0.438 nan 8.380 nan 0.000 0.423 156 K N 0.655 121.056 120.400 0.001 0.000 2.026 156 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 156 K C 1.817 178.427 176.600 0.015 0.000 1.048 156 K CA 0.751 57.045 56.287 0.011 0.000 0.929 156 K CB -0.021 32.487 32.500 0.014 0.000 0.713 156 K HN 0.095 nan 8.250 nan 0.000 0.439 157 E N 1.165 121.375 120.200 0.018 0.000 2.085 157 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 157 E C 2.017 178.638 176.600 0.035 0.000 0.994 157 E CA 0.920 57.343 56.400 0.038 0.000 0.801 157 E CB -0.214 29.526 29.700 0.066 0.000 0.743 157 E HN 0.116 nan 8.360 nan 0.000 0.453 158 L N 1.618 122.841 121.223 0.000 0.000 2.017 158 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 158 L C 2.064 178.942 176.870 0.013 0.000 1.073 158 L CA 1.885 56.720 54.840 -0.008 0.000 0.745 158 L CB -0.298 41.733 42.059 -0.047 0.000 0.894 158 L HN -0.042 nan 8.230 nan 0.000 0.432 159 K N -0.512 119.894 120.400 0.011 0.000 2.209 159 K HA -0.235 4.085 4.320 -0.000 0.000 0.204 159 K C 2.118 178.733 176.600 0.026 0.000 1.048 159 K CA 1.494 57.792 56.287 0.019 0.000 0.940 159 K CB -0.137 32.374 32.500 0.020 0.000 0.729 159 K HN 0.397 nan 8.250 nan 0.000 0.451 160 K N 1.596 122.013 120.400 0.029 0.000 1.973 160 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 160 K C 2.048 178.670 176.600 0.037 0.000 1.045 160 K CA 1.244 57.550 56.287 0.032 0.000 0.937 160 K CB -0.138 32.383 32.500 0.035 0.000 0.721 160 K HN -0.011 nan 8.250 nan 0.000 0.438 161 I N 1.419 122.018 120.570 0.048 0.000 2.194 161 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 161 I C 2.391 178.537 176.117 0.048 0.000 1.093 161 I CA 1.284 62.618 61.300 0.057 0.000 1.355 161 I CB -0.315 37.735 38.000 0.083 0.000 1.046 161 I HN 0.269 nan 8.210 nan 0.000 0.413 162 I N 0.824 121.419 120.570 0.042 0.000 2.208 162 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 162 I C 2.700 178.836 176.117 0.031 0.000 1.097 162 I CA 1.644 62.966 61.300 0.037 0.000 1.363 162 I CB -0.930 37.089 38.000 0.032 0.000 1.051 162 I HN 0.299 nan 8.210 nan 0.000 0.413 163 G N 0.369 109.187 108.800 0.029 0.000 2.440 163 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 163 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 163 G C 1.522 176.435 174.900 0.022 0.000 1.154 163 G CA 0.463 45.578 45.100 0.024 0.000 0.767 163 G HN 0.467 nan 8.290 nan 0.000 0.552 164 Q N -0.110 119.705 119.800 0.026 0.000 2.167 164 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 164 Q C 2.423 178.436 176.000 0.021 0.000 0.970 164 Q CA 1.430 57.247 55.803 0.023 0.000 0.855 164 Q CB -0.115 28.640 28.738 0.028 0.000 0.911 164 Q HN 0.591 nan 8.270 nan 0.000 0.438 165 V N -2.389 117.539 119.914 0.023 0.000 3.483 165 V HA 0.254 4.374 4.120 -0.000 0.000 0.301 165 V C 1.719 177.822 176.094 0.015 0.000 1.389 165 V CA -0.043 62.267 62.300 0.018 0.000 1.101 165 V CB 0.277 32.114 31.823 0.022 0.000 0.971 165 V HN 0.009 nan 8.190 nan 0.000 0.434 166 R N 1.995 122.505 120.500 0.016 0.000 2.127 166 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 166 R C 1.503 177.806 176.300 0.005 0.000 1.134 166 R CA 2.273 58.382 56.100 0.014 0.000 0.975 166 R CB -0.736 29.573 30.300 0.016 0.000 0.865 166 R HN 0.596 nan 8.270 nan 0.000 0.447 167 D N -0.542 119.859 120.400 0.002 0.000 2.355 167 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 167 D C 0.995 177.290 176.300 -0.009 0.000 1.004 167 D CA 0.443 54.439 54.000 -0.006 0.000 0.880 167 D CB 0.240 41.037 40.800 -0.004 0.000 0.911 167 D HN 0.236 nan 8.370 nan 0.000 0.528 168 Q N 0.087 119.884 119.800 -0.006 0.000 2.444 168 Q HA 0.248 4.588 4.340 -0.000 0.000 0.206 168 Q C 0.031 176.025 176.000 -0.011 0.000 0.948 168 Q CA 0.103 55.900 55.803 -0.010 0.000 0.946 168 Q CB 0.728 29.460 28.738 -0.011 0.000 1.027 168 Q HN 0.136 nan 8.270 nan 0.000 0.513 169 A N -0.885 121.931 122.820 -0.008 0.000 2.498 169 A HA 0.399 4.719 4.320 -0.000 0.000 0.298 169 A C 0.165 177.732 177.584 -0.029 0.000 1.075 169 A CA -0.599 51.437 52.037 -0.002 0.000 0.714 169 A CB 1.273 20.287 19.000 0.023 0.000 1.299 169 A HN 0.101 nan 8.150 nan 0.000 0.407 170 E N -0.002 120.161 120.200 -0.061 0.000 2.028 170 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 170 E C -0.176 176.249 176.600 -0.292 0.000 0.988 170 E CA 1.160 57.428 56.400 -0.220 0.000 0.799 170 E CB -0.089 29.396 29.700 -0.358 0.000 0.755 170 E HN 0.811 nan 8.360 nan 0.000 0.447 171 H N -0.745 118.330 119.070 0.009 0.000 2.502 171 H HA 0.115 4.671 4.556 -0.000 0.000 0.338 171 H C 0.626 175.963 175.328 0.015 0.000 1.155 171 H CA -0.602 55.453 56.048 0.013 0.000 1.237 171 H CB 1.516 31.287 29.762 0.015 0.000 1.534 171 H HN 0.039 nan 8.280 nan 0.000 0.523 172 L N 1.923 123.231 121.223 0.143 0.000 2.079 172 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 172 L C 2.105 179.026 176.870 0.085 0.000 1.081 172 L CA 1.778 56.670 54.840 0.087 0.000 0.752 172 L CB -0.581 41.519 42.059 0.069 0.000 0.896 172 L HN 0.766 nan 8.230 nan 0.000 0.433 173 K N -1.986 118.470 120.400 0.094 0.000 2.063 173 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 173 K C 1.709 178.350 176.600 0.068 0.000 1.048 173 K CA 2.040 58.366 56.287 0.066 0.000 0.928 173 K CB -1.129 31.394 32.500 0.038 0.000 0.713 173 K HN 0.307 nan 8.250 nan 0.000 0.442 174 T N 1.095 115.702 114.554 0.087 0.000 2.777 174 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 174 T C 2.168 176.904 174.700 0.061 0.000 1.040 174 T CA 1.297 63.443 62.100 0.076 0.000 1.141 174 T CB -0.340 68.589 68.868 0.101 0.000 0.868 174 T HN 0.484 nan 8.240 nan 0.000 0.444 175 A N 1.124 123.981 122.820 0.062 0.000 1.908 175 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 175 A C 2.584 180.200 177.584 0.053 0.000 1.181 175 A CA 1.372 53.438 52.037 0.048 0.000 0.627 175 A CB -1.117 17.909 19.000 0.043 0.000 0.818 175 A HN 0.342 nan 8.150 nan 0.000 0.445 176 V N 0.144 120.092 119.914 0.056 0.000 2.287 176 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 176 V C 2.754 178.891 176.094 0.072 0.000 1.053 176 V CA 2.182 64.515 62.300 0.056 0.000 1.027 176 V CB -0.734 31.120 31.823 0.051 0.000 0.646 176 V HN 0.566 nan 8.190 nan 0.000 0.447 177 Q N -0.973 118.874 119.800 0.079 0.000 2.167 177 Q HA -0.088 4.251 4.340 -0.000 0.000 0.202 177 Q C 2.147 178.225 176.000 0.130 0.000 0.970 177 Q CA 1.574 57.440 55.803 0.104 0.000 0.855 177 Q CB -0.428 28.366 28.738 0.094 0.000 0.911 177 Q HN 0.620 nan 8.270 nan 0.000 0.438 178 M N -0.158 119.493 119.600 0.085 0.000 2.132 178 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 178 M C 2.240 178.622 176.300 0.137 0.000 1.065 178 M CA 1.515 56.854 55.300 0.066 0.000 1.122 178 M CB -0.374 32.230 32.600 0.006 0.000 1.365 178 M HN 0.157 nan 8.290 nan 0.000 0.411 179 A N -0.096 122.791 122.820 0.112 0.000 1.902 179 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 179 A C 2.264 179.942 177.584 0.156 0.000 1.181 179 A CA 1.522 53.631 52.037 0.119 0.000 0.623 179 A CB -0.977 18.070 19.000 0.078 0.000 0.818 179 A HN 0.280 nan 8.150 nan 0.000 0.443 180 V N -1.130 118.865 119.914 0.136 0.000 2.343 180 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 180 V C 2.255 178.462 176.094 0.189 0.000 1.051 180 V CA 2.169 64.537 62.300 0.112 0.000 1.036 180 V CB -0.923 30.945 31.823 0.076 0.000 0.654 180 V HN 0.633 nan 8.190 nan 0.000 0.451 181 F N 0.664 120.659 119.950 0.075 0.000 2.069 181 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 181 F C 2.147 177.998 175.800 0.085 0.000 1.113 181 F CA 1.857 59.907 58.000 0.083 0.000 1.214 181 F CB -0.364 38.677 39.000 0.068 0.000 0.978 181 F HN 0.054 nan 8.300 nan 0.000 0.474 182 I N -0.329 120.518 120.570 0.463 0.000 2.151 182 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 182 I C 2.717 178.928 176.117 0.157 0.000 1.080 182 I CA 1.882 63.363 61.300 0.302 0.000 1.339 182 I CB -0.911 37.218 38.000 0.214 0.000 1.039 182 I HN 0.326 nan 8.210 nan 0.000 0.409 183 H N 1.750 120.861 119.070 0.069 0.000 2.319 183 H HA -0.169 4.386 4.556 -0.000 0.000 0.299 183 H C 1.824 177.148 175.328 -0.006 0.000 1.092 183 H CA 1.981 58.042 56.048 0.021 0.000 1.302 183 H CB -0.088 29.674 29.762 0.001 0.000 1.373 183 H HN 0.318 nan 8.280 nan 0.000 0.497 184 N N 0.686 119.458 118.700 0.119 0.000 2.331 184 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 184 N C 1.732 177.216 175.510 -0.044 0.000 1.019 184 N CA 0.678 53.766 53.050 0.063 0.000 0.881 184 N CB -0.040 38.510 38.487 0.106 0.000 0.972 184 N HN 0.221 nan 8.380 nan 0.000 0.435 185 K N 1.091 121.419 120.400 -0.120 0.000 2.314 185 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 185 K C 0.380 176.937 176.600 -0.072 0.000 1.045 185 K CA 0.111 56.309 56.287 -0.149 0.000 0.988 185 K CB 0.080 32.411 32.500 -0.280 0.000 0.783 185 K HN 0.081 nan 8.250 nan 0.000 0.484 186 K N 1.708 122.067 120.400 -0.068 0.000 2.453 186 K HA -0.006 4.314 4.320 -0.000 0.000 0.280 186 K C -0.745 175.817 176.600 -0.063 0.000 1.045 186 K CA 0.275 56.526 56.287 -0.059 0.000 1.059 186 K CB 0.300 32.749 32.500 -0.086 0.000 0.901 186 K HN -0.046 nan 8.250 nan 0.000 0.475 187 R N 4.527 125.005 120.500 -0.037 0.000 2.565 187 R HA 0.053 4.393 4.340 -0.000 0.000 0.286 187 R C 0.311 176.598 176.300 -0.022 0.000 1.256 187 R CA -0.452 55.631 56.100 -0.030 0.000 1.238 187 R CB 0.631 30.914 30.300 -0.029 0.000 1.153 187 R HN 0.440 nan 8.270 nan 0.000 0.553 188 K N 0.926 121.310 120.400 -0.027 0.000 2.418 188 K HA 0.065 4.385 4.320 -0.000 0.000 0.195 188 K C 0.693 177.288 176.600 -0.008 0.000 1.035 188 K CA 0.301 56.575 56.287 -0.020 0.000 1.003 188 K CB 0.417 32.899 32.500 -0.030 0.000 0.793 188 K HN 0.580 nan 8.250 nan 0.000 0.494 189 G N -0.871 107.928 108.800 -0.000 0.000 2.462 189 G HA2 0.487 4.447 3.960 -0.000 0.000 0.319 189 G HA3 0.487 4.447 3.960 -0.000 0.000 0.319 189 G C -0.072 174.832 174.900 0.007 0.000 1.171 189 G CA -0.515 44.590 45.100 0.009 0.000 0.920 189 G HN 0.244 nan 8.290 nan 0.000 0.499 190 G N -0.576 108.229 108.800 0.008 0.000 2.720 190 G HA2 0.357 4.316 3.960 -0.000 0.000 0.237 190 G HA3 0.357 4.316 3.960 -0.000 0.000 0.237 190 G C 0.794 175.696 174.900 0.003 0.000 1.239 190 G CA -0.176 44.927 45.100 0.005 0.000 0.847 190 G HN 1.141 nan 8.290 nan 0.000 0.593 191 I N -1.169 119.398 120.570 -0.004 0.000 2.996 191 I HA 0.271 4.441 4.170 -0.000 0.000 0.311 191 I C 1.337 177.449 176.117 -0.008 0.000 1.219 191 I CA 0.722 62.014 61.300 -0.012 0.000 1.452 191 I CB -0.098 37.895 38.000 -0.012 0.000 1.319 191 I HN 1.133 nan 8.210 nan 0.000 0.564 192 G N 3.267 112.049 108.800 -0.029 0.000 2.234 192 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.235 192 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.235 192 G C 0.544 175.457 174.900 0.022 0.000 0.997 192 G CA -0.128 44.962 45.100 -0.017 0.000 0.623 192 G HN 1.323 nan 8.290 nan 0.000 0.514 193 G N -0.715 108.107 108.800 0.035 0.000 2.634 193 G HA2 0.508 4.467 3.960 -0.000 0.000 0.255 193 G HA3 0.508 4.467 3.960 -0.000 0.000 0.255 193 G C -0.564 174.398 174.900 0.102 0.000 1.205 193 G CA -0.339 44.835 45.100 0.123 0.000 0.884 193 G HN 0.295 nan 8.290 nan 0.000 0.549 194 Y N -0.310 119.978 120.300 -0.020 0.000 2.409 194 Y HA 0.450 5.000 4.550 -0.000 0.000 0.339 194 Y C 1.056 176.938 175.900 -0.029 0.000 1.033 194 Y CA -0.878 57.209 58.100 -0.021 0.000 1.094 194 Y CB 1.924 40.373 38.460 -0.019 0.000 1.210 194 Y HN 0.692 nan 8.280 nan 0.000 0.456 195 S N 0.742 116.492 115.700 0.083 0.000 2.655 195 S HA 0.506 4.976 4.470 -0.000 0.000 0.265 195 S C 1.248 175.885 174.600 0.061 0.000 1.240 195 S CA -0.231 57.985 58.200 0.026 0.000 0.986 195 S CB 1.137 64.327 63.200 -0.016 0.000 0.985 195 S HN 0.831 nan 8.310 nan 0.000 0.562 196 A N 0.913 123.747 122.820 0.023 0.000 1.933 196 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 196 A C 2.187 179.862 177.584 0.152 0.000 1.175 196 A CA 1.637 53.725 52.037 0.085 0.000 0.628 196 A CB -1.837 17.222 19.000 0.097 0.000 0.814 196 A HN 1.122 nan 8.150 nan 0.000 0.444 197 G N -0.328 108.570 108.800 0.163 0.000 2.418 197 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 197 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 197 G C 1.417 176.365 174.900 0.080 0.000 1.158 197 G CA 1.011 46.214 45.100 0.172 0.000 0.771 197 G HN 0.678 nan 8.290 nan 0.000 0.545 198 E N -0.019 120.239 120.200 0.098 0.000 2.107 198 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 198 E C 2.706 179.429 176.600 0.205 0.000 0.982 198 E CA 0.129 56.626 56.400 0.161 0.000 0.809 198 E CB -0.063 29.737 29.700 0.166 0.000 0.756 198 E HN 0.288 nan 8.360 nan 0.000 0.459 199 R N 0.690 121.275 120.500 0.142 0.000 2.073 199 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 199 R C 2.537 178.802 176.300 -0.058 0.000 1.134 199 R CA 1.105 57.218 56.100 0.023 0.000 0.952 199 R CB -0.393 29.912 30.300 0.009 0.000 0.850 199 R HN 0.231 nan 8.270 nan 0.000 0.433 200 I N 1.059 121.545 120.570 -0.140 0.000 2.179 200 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 200 I C 2.187 178.167 176.117 -0.228 0.000 1.088 200 I CA 1.353 62.435 61.300 -0.364 0.000 1.357 200 I CB 0.010 37.478 38.000 -0.887 0.000 1.051 200 I HN 0.013 nan 8.210 nan 0.000 0.409 201 V N -1.328 118.536 119.914 -0.083 0.000 2.490 201 V HA -0.257 3.862 4.120 -0.000 0.000 0.250 201 V C 2.158 178.274 176.094 0.038 0.000 1.061 201 V CA 2.214 64.549 62.300 0.057 0.000 1.064 201 V CB -1.199 30.687 31.823 0.105 0.000 0.670 201 V HN 0.533 nan 8.190 nan 0.000 0.461 202 D N 0.641 121.055 120.400 0.024 0.000 2.097 202 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 202 D C 1.941 178.222 176.300 -0.032 0.000 0.984 202 D CA 1.892 55.894 54.000 0.004 0.000 0.826 202 D CB -0.280 40.489 40.800 -0.052 0.000 0.973 202 D HN 0.488 nan 8.370 nan 0.000 0.460 203 I N 0.220 120.760 120.570 -0.050 0.000 2.179 203 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 203 I C 2.320 178.434 176.117 -0.005 0.000 1.088 203 I CA 0.911 62.190 61.300 -0.035 0.000 1.357 203 I CB -0.207 37.784 38.000 -0.016 0.000 1.051 203 I HN 0.137 nan 8.210 nan 0.000 0.409 204 I N 0.437 121.008 120.570 0.002 0.000 2.439 204 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 204 I C 2.727 178.869 176.117 0.042 0.000 1.139 204 I CA 1.006 62.331 61.300 0.041 0.000 1.438 204 I CB -0.396 37.653 38.000 0.082 0.000 1.085 204 I HN 0.169 nan 8.210 nan 0.000 0.427 205 A N 1.031 123.871 122.820 0.034 0.000 1.873 205 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 205 A C 2.456 180.051 177.584 0.018 0.000 1.186 205 A CA 2.351 54.406 52.037 0.030 0.000 0.616 205 A CB -1.236 17.783 19.000 0.031 0.000 0.823 205 A HN 0.492 nan 8.150 nan 0.000 0.442 206 T N -2.587 111.971 114.554 0.007 0.000 2.929 206 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 206 T C 1.256 175.957 174.700 0.003 0.000 1.085 206 T CA 1.755 63.855 62.100 -0.001 0.000 1.125 206 T CB -0.377 68.481 68.868 -0.017 0.000 0.874 206 T HN 0.394 nan 8.240 nan 0.000 0.494 207 D N 0.195 120.601 120.400 0.011 0.000 2.340 207 D HA 0.215 4.855 4.640 -0.000 0.000 0.220 207 D C 1.551 177.863 176.300 0.019 0.000 1.039 207 D CA 0.048 54.057 54.000 0.015 0.000 0.866 207 D CB -0.341 40.474 40.800 0.025 0.000 0.913 207 D HN 0.513 nan 8.370 nan 0.000 0.523 208 I N -0.337 120.244 120.570 0.019 0.000 2.852 208 I HA -0.008 4.162 4.170 -0.000 0.000 0.264 208 I C 1.020 177.143 176.117 0.011 0.000 1.179 208 I CA 0.566 61.877 61.300 0.017 0.000 1.480 208 I CB 0.092 38.103 38.000 0.018 0.000 1.111 208 I HN -0.007 nan 8.210 nan 0.000 0.441 209 Q N 0.000 119.805 119.800 0.008 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 209 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481