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 1x27_1_E DATA FIRST_RESID 64 DATA SEQUENCE NLVIALHSYE PSHDGDLGFE KGEQLRILEQ SGEWWKAQSL TTGQEGFIPF DATA SEQUENCE NFVAKANSLE PEPWFFKNLS RKDAERQLLA PGNTHGSFLI RESESTAGSF DATA SEQUENCE SLSVRDFDQN QGEVVKHYKI RNLDNGGFYI SPRITFPGLH ELVRHYTNAS DATA SEQUENCE DGLCTRLSRP CQT 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 64 N HA 0.000 nan 4.740 nan 0.000 0.220 64 N C 0.000 175.471 175.510 -0.065 0.000 1.280 64 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 64 N CB 0.000 38.419 38.487 -0.113 0.000 1.341 65 L N 0.816 122.004 121.223 -0.058 0.000 2.357 65 L HA 0.692 5.032 4.340 0.000 0.000 0.273 65 L C 0.777 177.632 176.870 -0.026 0.000 1.080 65 L CA -0.891 53.926 54.840 -0.038 0.000 0.803 65 L CB 1.424 43.462 42.059 -0.035 0.000 1.174 65 L HN -0.057 nan 8.230 nan 0.000 0.443 66 V N 0.301 120.208 119.914 -0.011 0.000 3.102 66 V HA 0.639 4.759 4.120 0.000 0.000 0.312 66 V C -0.550 175.530 176.094 -0.023 0.000 1.135 66 V CA -0.821 61.482 62.300 0.006 0.000 1.022 66 V CB 2.419 34.280 31.823 0.064 0.000 1.056 66 V HN 0.574 nan 8.190 nan 0.000 0.436 67 I N 1.600 122.160 120.570 -0.017 0.000 2.474 67 I HA 0.722 4.892 4.170 0.000 0.000 0.294 67 I C 0.475 176.571 176.117 -0.034 0.000 1.005 67 I CA -0.944 60.344 61.300 -0.020 0.000 1.113 67 I CB 1.983 39.986 38.000 0.005 0.000 1.289 67 I HN 0.933 nan 8.210 nan 0.000 0.436 68 A N 6.500 129.304 122.820 -0.027 0.000 2.396 68 A HA 0.387 4.707 4.320 0.000 0.000 0.279 68 A C 0.948 178.570 177.584 0.064 0.000 1.165 68 A CA -0.244 51.823 52.037 0.050 0.000 0.824 68 A CB 0.085 19.213 19.000 0.213 0.000 1.100 68 A HN 0.876 nan 8.150 nan 0.000 0.516 69 L N 1.689 122.885 121.223 -0.046 0.000 2.156 69 L HA -0.007 4.333 4.340 0.000 0.000 0.208 69 L C 0.694 177.356 176.870 -0.347 0.000 1.095 69 L CA 1.039 55.714 54.840 -0.275 0.000 0.770 69 L CB -0.435 41.317 42.059 -0.511 0.000 0.914 69 L HN 0.844 nan 8.230 nan 0.000 0.439 70 H N -2.926 116.157 119.070 0.022 0.000 2.946 70 H HA 0.347 4.903 4.556 0.000 0.000 0.365 70 H C -0.432 175.025 175.328 0.215 0.000 1.197 70 H CA -0.960 55.079 56.048 -0.016 0.000 1.131 70 H CB 1.492 31.036 29.762 -0.363 0.000 1.849 70 H HN -0.200 nan 8.280 nan 0.000 0.555 71 S N 0.413 116.279 115.700 0.277 0.000 2.614 71 S HA 0.206 4.676 4.470 0.000 0.000 0.265 71 S C -1.289 173.408 174.600 0.163 0.000 1.303 71 S CA -0.260 58.041 58.200 0.170 0.000 1.000 71 S CB 0.457 63.707 63.200 0.083 0.000 0.935 71 S HN 0.459 nan 8.310 nan 0.000 0.551 72 Y N 1.005 121.083 120.300 -0.369 0.000 2.358 72 Y HA 0.337 4.887 4.550 0.000 0.000 0.324 72 Y C -0.772 174.905 175.900 -0.371 0.000 1.123 72 Y CA -0.674 57.174 58.100 -0.421 0.000 1.067 72 Y CB 0.972 38.858 38.460 -0.956 0.000 1.230 72 Y HN 0.711 nan 8.280 nan 0.000 0.429 73 E N 7.217 126.952 120.200 -0.775 0.000 2.266 73 E HA 0.426 4.776 4.350 0.000 0.000 0.277 73 E C -2.627 173.401 176.600 -0.952 0.000 1.018 73 E CA -2.420 53.610 56.400 -0.617 0.000 0.840 73 E CB 1.257 30.746 29.700 -0.352 0.000 1.082 73 E HN 0.404 nan 8.360 nan 0.000 0.395 74 P HA 0.020 nan 4.420 nan 0.000 0.266 74 P C -0.588 176.520 177.300 -0.321 0.000 1.215 74 P CA 0.314 63.190 63.100 -0.374 0.000 0.763 74 P CB 0.973 32.593 31.700 -0.133 0.000 0.806 75 S N 1.228 116.746 115.700 -0.304 0.000 2.460 75 S HA 0.043 4.513 4.470 0.000 0.000 0.226 75 S C 0.327 174.739 174.600 -0.313 0.000 1.057 75 S CA 0.498 58.498 58.200 -0.333 0.000 0.948 75 S CB -0.301 62.641 63.200 -0.429 0.000 0.822 75 S HN 0.594 nan 8.310 nan 0.000 0.512 76 H N 0.751 119.795 119.070 -0.043 0.000 2.533 76 H HA 0.391 4.947 4.556 0.000 0.000 0.343 76 H C -0.914 174.361 175.328 -0.089 0.000 1.160 76 H CA -1.063 54.919 56.048 -0.110 0.000 1.218 76 H CB 0.764 30.376 29.762 -0.250 0.000 1.566 76 H HN 0.000 nan 8.280 nan 0.000 0.522 77 D N 0.710 121.144 120.400 0.056 0.000 2.487 77 D HA 0.148 4.788 4.640 0.000 0.000 0.243 77 D C 1.148 177.467 176.300 0.032 0.000 1.154 77 D CA 1.888 55.903 54.000 0.026 0.000 0.876 77 D CB 0.226 41.030 40.800 0.006 0.000 1.161 77 D HN 0.847 nan 8.370 nan 0.000 0.478 78 G N 3.172 112.020 108.800 0.080 0.000 2.195 78 G HA2 -0.225 3.735 3.960 0.000 0.000 0.224 78 G HA3 -0.225 3.735 3.960 0.000 0.000 0.224 78 G C 0.111 175.164 174.900 0.255 0.000 0.990 78 G CA -0.054 45.145 45.100 0.165 0.000 0.639 78 G HN 0.591 nan 8.290 nan 0.000 0.514 79 D N 0.168 120.682 120.400 0.191 0.000 2.382 79 D HA 0.477 5.118 4.640 0.000 0.000 0.245 79 D C 0.304 176.767 176.300 0.271 0.000 1.120 79 D CA -0.034 54.137 54.000 0.285 0.000 0.890 79 D CB 1.539 42.490 40.800 0.251 0.000 1.201 79 D HN 0.342 nan 8.370 nan 0.000 0.433 80 L N 2.112 123.555 121.223 0.366 0.000 2.276 80 L HA 0.522 4.862 4.340 0.000 0.000 0.286 80 L C 0.271 177.403 176.870 0.438 0.000 1.024 80 L CA -0.302 54.730 54.840 0.320 0.000 0.826 80 L CB 1.090 43.322 42.059 0.287 0.000 1.211 80 L HN 0.311 nan 8.230 nan 0.000 0.422 81 G N 4.189 113.133 108.800 0.241 0.000 2.503 81 G HA2 0.511 4.471 3.960 0.000 0.000 0.257 81 G HA3 0.511 4.471 3.960 0.000 0.000 0.257 81 G C -1.026 174.020 174.900 0.243 0.000 1.214 81 G CA -0.249 44.909 45.100 0.096 0.000 0.839 81 G HN 0.731 nan 8.290 nan 0.000 0.559 82 F N -1.392 118.665 119.950 0.180 0.000 2.713 82 F HA 0.724 5.251 4.527 0.000 0.000 0.311 82 F C -0.883 175.011 175.800 0.157 0.000 1.141 82 F CA -1.597 56.495 58.000 0.154 0.000 0.939 82 F CB 1.239 40.338 39.000 0.166 0.000 1.325 82 F HN 0.377 nan 8.300 nan 0.000 0.453 83 E N 0.762 121.176 120.200 0.357 0.000 2.222 83 E HA 0.351 4.701 4.350 0.000 0.000 0.272 83 E C -1.024 175.765 176.600 0.314 0.000 0.982 83 E CA -1.166 55.382 56.400 0.247 0.000 0.842 83 E CB 1.242 31.031 29.700 0.148 0.000 1.144 83 E HN 0.637 nan 8.360 nan 0.000 0.397 84 K N 0.590 121.131 120.400 0.235 0.000 2.484 84 K HA 0.154 4.474 4.320 0.000 0.000 0.280 84 K C 0.719 177.403 176.600 0.139 0.000 1.013 84 K CA 1.187 57.593 56.287 0.199 0.000 1.029 84 K CB -0.139 32.447 32.500 0.143 0.000 0.902 84 K HN 0.649 nan 8.250 nan 0.000 0.481 85 G N 2.492 111.359 108.800 0.112 0.000 2.213 85 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 85 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 85 G C 0.042 174.981 174.900 0.066 0.000 0.991 85 G CA 0.253 45.396 45.100 0.071 0.000 0.629 85 G HN 0.715 nan 8.290 nan 0.000 0.517 86 E N 0.751 121.007 120.200 0.094 0.000 2.390 86 E HA 0.473 4.823 4.350 0.000 0.000 0.261 86 E C 0.296 176.900 176.600 0.007 0.000 1.076 86 E CA -0.085 56.355 56.400 0.067 0.000 0.905 86 E CB 0.273 30.044 29.700 0.118 0.000 0.984 86 E HN 0.495 nan 8.360 nan 0.000 0.427 87 Q N 2.322 122.120 119.800 -0.003 0.000 2.274 87 Q HA 0.538 4.878 4.340 0.000 0.000 0.260 87 Q C -0.980 174.994 176.000 -0.043 0.000 0.974 87 Q CA -0.624 55.164 55.803 -0.025 0.000 0.876 87 Q CB 1.624 30.357 28.738 -0.008 0.000 1.297 87 Q HN 0.405 nan 8.270 nan 0.000 0.446 88 L N 0.696 121.882 121.223 -0.063 0.000 2.376 88 L HA 0.625 4.965 4.340 0.000 0.000 0.258 88 L C -0.679 176.169 176.870 -0.036 0.000 1.013 88 L CA -0.906 53.897 54.840 -0.062 0.000 0.822 88 L CB 2.184 44.166 42.059 -0.127 0.000 1.388 88 L HN 0.426 nan 8.230 nan 0.000 0.413 89 R N 1.759 122.242 120.500 -0.028 0.000 2.294 89 R HA 0.549 4.889 4.340 0.000 0.000 0.319 89 R C -0.952 175.332 176.300 -0.027 0.000 0.984 89 R CA -0.685 55.398 56.100 -0.029 0.000 0.861 89 R CB 0.861 31.143 30.300 -0.031 0.000 1.104 89 R HN 0.458 nan 8.270 nan 0.000 0.451 90 I N 7.376 127.924 120.570 -0.038 0.000 2.396 90 I HA 0.005 4.175 4.170 0.000 0.000 0.289 90 I C 1.123 177.183 176.117 -0.095 0.000 1.056 90 I CA 0.163 61.431 61.300 -0.054 0.000 1.365 90 I CB 0.756 38.673 38.000 -0.138 0.000 1.407 90 I HN 0.809 nan 8.210 nan 0.000 0.509 91 L N 5.109 126.285 121.223 -0.078 0.000 2.194 91 L HA 0.168 4.508 4.340 0.000 0.000 0.197 91 L C 0.485 177.294 176.870 -0.101 0.000 1.106 91 L CA 0.561 55.351 54.840 -0.083 0.000 0.785 91 L CB -0.131 41.884 42.059 -0.074 0.000 0.960 91 L HN 0.522 nan 8.230 nan 0.000 0.465 92 E N 0.144 120.295 120.200 -0.082 0.000 2.222 92 E HA 0.302 4.652 4.350 0.000 0.000 0.267 92 E C -1.032 175.512 176.600 -0.093 0.000 0.884 92 E CA -0.315 56.046 56.400 -0.065 0.000 0.764 92 E CB 1.762 31.476 29.700 0.024 0.000 1.169 92 E HN 0.131 nan 8.360 nan 0.000 0.413 93 Q N 1.405 121.070 119.800 -0.225 0.000 2.655 93 Q HA 0.159 4.499 4.340 0.000 0.000 0.228 93 Q C -0.382 175.664 176.000 0.078 0.000 1.186 93 Q CA -0.224 55.321 55.803 -0.429 0.000 1.004 93 Q CB 0.979 29.244 28.738 -0.788 0.000 1.242 93 Q HN 0.285 nan 8.270 nan 0.000 0.558 94 S N 1.744 117.663 115.700 0.365 0.000 4.069 94 S HA 0.312 4.782 4.470 0.000 0.000 0.192 94 S C 1.078 175.889 174.600 0.352 0.000 1.441 94 S CA 0.525 58.927 58.200 0.337 0.000 0.994 94 S CB -0.737 62.691 63.200 0.379 0.000 1.456 94 S HN 0.929 nan 8.310 nan 0.000 0.458 95 G N 2.988 111.961 108.800 0.290 0.000 2.846 95 G HA2 -0.348 3.612 3.960 0.000 0.000 0.317 95 G HA3 -0.348 3.612 3.960 0.000 0.000 0.317 95 G C 0.687 175.642 174.900 0.091 0.000 1.210 95 G CA 0.704 45.906 45.100 0.170 0.000 0.972 95 G HN 0.578 nan 8.290 nan 0.000 0.567 96 E N -0.490 119.755 120.200 0.075 0.000 2.340 96 E HA 0.170 4.520 4.350 0.000 0.000 0.194 96 E C 0.085 176.598 176.600 -0.145 0.000 0.996 96 E CA -0.030 56.367 56.400 -0.005 0.000 0.869 96 E CB 0.268 29.978 29.700 0.016 0.000 0.835 96 E HN 0.454 nan 8.360 nan 0.000 0.493 97 W N 0.759 122.159 121.300 0.166 0.000 2.296 97 W HA 0.256 4.916 4.660 0.000 0.000 0.316 97 W C -0.715 176.111 176.519 0.511 0.000 1.022 97 W CA -1.010 56.471 57.345 0.227 0.000 1.324 97 W CB 0.656 30.192 29.460 0.127 0.000 1.227 97 W HN -0.037 nan 8.180 nan 0.000 0.409 98 W N 2.620 124.190 121.300 0.451 0.000 2.375 98 W HA 0.371 5.031 4.660 0.000 0.000 0.336 98 W C 0.113 176.804 176.519 0.286 0.000 1.160 98 W CA -1.920 55.621 57.345 0.327 0.000 1.266 98 W CB 0.690 30.256 29.460 0.176 0.000 1.195 98 W HN 0.002 nan 8.180 nan 0.000 0.599 99 K N 1.747 122.314 120.400 0.278 0.000 2.248 99 K HA 0.632 4.952 4.320 0.000 0.000 0.281 99 K C -0.737 175.838 176.600 -0.041 0.000 1.054 99 K CA -0.049 56.136 56.287 -0.171 0.000 0.903 99 K CB 0.518 32.852 32.500 -0.275 0.000 1.077 99 K HN 0.440 nan 8.250 nan 0.000 0.474 100 A N 3.543 126.336 122.820 -0.045 0.000 2.532 100 A HA 0.605 4.925 4.320 0.000 0.000 0.290 100 A C -1.562 176.010 177.584 -0.021 0.000 1.143 100 A CA -0.751 51.284 52.037 -0.004 0.000 0.728 100 A CB 1.447 20.476 19.000 0.049 0.000 1.317 100 A HN 0.684 nan 8.150 nan 0.000 0.414 101 Q N 0.600 120.390 119.800 -0.017 0.000 2.330 101 Q HA 0.551 4.891 4.340 0.000 0.000 0.269 101 Q C -0.617 175.382 176.000 -0.001 0.000 1.022 101 Q CA -0.412 55.386 55.803 -0.008 0.000 0.796 101 Q CB 1.673 30.401 28.738 -0.016 0.000 1.271 101 Q HN 0.886 nan 8.270 nan 0.000 0.450 102 S N 4.269 119.981 115.700 0.020 0.000 2.533 102 S HA 0.132 4.602 4.470 0.000 0.000 0.282 102 S C 0.976 175.585 174.600 0.015 0.000 1.304 102 S CA -0.377 57.837 58.200 0.024 0.000 1.063 102 S CB 0.303 63.538 63.200 0.059 0.000 0.881 102 S HN 0.803 nan 8.310 nan 0.000 0.493 103 L N 4.343 125.571 121.223 0.007 0.000 2.552 103 L HA 0.006 4.346 4.340 0.000 0.000 0.227 103 L C 2.003 178.883 176.870 0.016 0.000 1.146 103 L CA 0.611 55.455 54.840 0.007 0.000 0.858 103 L CB -0.729 41.331 42.059 0.001 0.000 0.969 103 L HN 0.698 nan 8.230 nan 0.000 0.451 104 T N -1.638 112.933 114.554 0.027 0.000 2.953 104 T HA -0.062 4.288 4.350 0.000 0.000 0.247 104 T C 1.856 176.577 174.700 0.034 0.000 1.029 104 T CA 1.587 63.707 62.100 0.034 0.000 1.144 104 T CB 0.086 68.983 68.868 0.047 0.000 0.870 104 T HN 0.410 nan 8.240 nan 0.000 0.446 105 T N -1.611 112.967 114.554 0.041 0.000 3.015 105 T HA 0.454 4.804 4.350 0.000 0.000 0.250 105 T C 1.864 176.582 174.700 0.030 0.000 1.057 105 T CA 0.780 62.903 62.100 0.038 0.000 1.066 105 T CB 0.216 69.114 68.868 0.050 0.000 0.959 105 T HN 0.504 nan 8.240 nan 0.000 0.488 106 G N 0.816 109.632 108.800 0.027 0.000 2.176 106 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 106 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 106 G C -0.016 174.896 174.900 0.021 0.000 0.979 106 G CA 0.079 45.190 45.100 0.019 0.000 0.641 106 G HN 0.713 nan 8.290 nan 0.000 0.530 107 Q N 0.879 120.699 119.800 0.033 0.000 2.421 107 Q HA 0.607 4.947 4.340 0.000 0.000 0.255 107 Q C 0.310 176.331 176.000 0.034 0.000 1.013 107 Q CA 0.598 56.424 55.803 0.039 0.000 0.895 107 Q CB 0.411 29.184 28.738 0.058 0.000 1.271 107 Q HN 0.574 nan 8.270 nan 0.000 0.460 108 E N -0.068 120.146 120.200 0.023 0.000 2.256 108 E HA 0.788 5.138 4.350 0.000 0.000 0.267 108 E C -0.755 175.843 176.600 -0.004 0.000 0.892 108 E CA -0.573 55.825 56.400 -0.003 0.000 0.775 108 E CB 1.899 31.579 29.700 -0.033 0.000 1.207 108 E HN 0.739 nan 8.360 nan 0.000 0.420 109 G N 1.088 109.862 108.800 -0.044 0.000 2.427 109 G HA2 0.353 4.313 3.960 0.000 0.000 0.306 109 G HA3 0.353 4.313 3.960 0.000 0.000 0.306 109 G C -1.870 172.955 174.900 -0.125 0.000 1.280 109 G CA -0.834 44.244 45.100 -0.037 0.000 0.837 109 G HN 0.278 nan 8.290 nan 0.000 0.482 110 F N 0.799 120.891 119.950 0.236 0.000 2.421 110 F HA 0.750 5.278 4.527 0.000 0.000 0.337 110 F C 0.864 176.971 175.800 0.512 0.000 1.105 110 F CA -0.558 57.651 58.000 0.348 0.000 1.049 110 F CB 1.784 40.941 39.000 0.260 0.000 1.139 110 F HN 0.530 nan 8.300 nan 0.000 0.479 111 I N 0.983 121.969 120.570 0.693 0.000 2.934 111 I HA 0.653 4.823 4.170 0.000 0.000 0.306 111 I C -2.907 173.200 176.117 -0.017 0.000 1.110 111 I CA -2.883 58.674 61.300 0.429 0.000 1.019 111 I CB 2.639 40.826 38.000 0.312 0.000 1.227 111 I HN 0.207 nan 8.210 nan 0.000 0.434 112 P HA 0.106 nan 4.420 nan 0.000 0.281 112 P C 0.550 177.424 177.300 -0.710 0.000 1.286 112 P CA -0.193 62.253 63.100 -1.090 0.000 0.772 112 P CB 0.580 31.422 31.700 -1.431 0.000 0.862 113 F N 5.363 124.799 119.950 -0.855 0.000 2.154 113 F HA -0.256 4.271 4.527 0.000 0.000 0.301 113 F C 1.491 176.911 175.800 -0.632 0.000 1.087 113 F CA 1.826 59.144 58.000 -1.138 0.000 1.274 113 F CB -1.340 36.603 39.000 -1.762 0.000 1.009 113 F HN 0.202 nan 8.300 nan 0.000 0.485 114 N N -0.149 117.497 118.700 -1.756 0.000 2.521 114 N HA -0.171 4.569 4.740 0.000 0.000 0.188 114 N C 0.883 176.190 175.510 -0.338 0.000 1.146 114 N CA 0.571 52.929 53.050 -1.153 0.000 0.893 114 N CB -1.153 36.707 38.487 -1.045 0.000 0.975 114 N HN 0.379 nan 8.380 nan 0.000 0.451 115 F N 0.839 120.505 119.950 -0.473 0.000 2.765 115 F HA 0.210 4.737 4.527 0.000 0.000 0.302 115 F C 1.046 176.761 175.800 -0.141 0.000 1.111 115 F CA -0.454 57.431 58.000 -0.191 0.000 1.359 115 F CB 0.171 39.158 39.000 -0.022 0.000 1.097 115 F HN -0.059 nan 8.300 nan 0.000 0.577 116 V N -2.775 117.112 119.914 -0.046 0.000 3.158 116 V HA 0.995 5.115 4.120 0.000 0.000 0.311 116 V C -0.661 175.426 176.094 -0.012 0.000 1.181 116 V CA -1.216 61.060 62.300 -0.039 0.000 1.054 116 V CB 1.273 33.073 31.823 -0.038 0.000 1.085 116 V HN -0.087 nan 8.190 nan 0.000 0.446 117 A N 0.617 123.458 122.820 0.035 0.000 2.572 117 A HA 0.821 5.141 4.320 0.000 0.000 0.295 117 A C -0.807 176.826 177.584 0.082 0.000 1.072 117 A CA -0.954 51.135 52.037 0.087 0.000 0.691 117 A CB 1.623 20.673 19.000 0.082 0.000 1.291 117 A HN 0.874 nan 8.150 nan 0.000 0.404 118 K N 0.791 121.238 120.400 0.078 0.000 2.491 118 K HA 0.326 4.646 4.320 0.000 0.000 0.279 118 K C 0.965 177.529 176.600 -0.059 0.000 1.026 118 K CA 1.033 57.286 56.287 -0.056 0.000 1.070 118 K CB 0.686 33.007 32.500 -0.298 0.000 0.887 118 K HN 0.814 nan 8.250 nan 0.000 0.481 119 A N 3.916 126.698 122.820 -0.063 0.000 2.303 119 A HA 0.086 4.406 4.320 0.000 0.000 0.217 119 A C 0.160 177.714 177.584 -0.049 0.000 1.205 119 A CA -0.159 51.863 52.037 -0.025 0.000 0.875 119 A CB -0.248 18.745 19.000 -0.012 0.000 0.910 119 A HN 0.766 nan 8.150 nan 0.000 0.501 120 N N 1.035 119.656 118.700 -0.131 0.000 2.273 120 N HA 0.124 4.864 4.740 0.000 0.000 0.227 120 N C 0.291 175.783 175.510 -0.030 0.000 1.292 120 N CA 0.553 53.534 53.050 -0.115 0.000 0.875 120 N CB 0.249 38.621 38.487 -0.192 0.000 1.105 120 N HN 0.230 nan 8.380 nan 0.000 0.434 121 S N 0.258 115.946 115.700 -0.019 0.000 2.614 121 S HA 0.186 4.656 4.470 0.000 0.000 0.265 121 S C 1.501 176.071 174.600 -0.050 0.000 1.303 121 S CA -0.621 57.568 58.200 -0.019 0.000 1.000 121 S CB 0.481 63.662 63.200 -0.032 0.000 0.935 121 S HN 0.367 nan 8.310 nan 0.000 0.551 122 L N 1.069 122.161 121.223 -0.217 0.000 2.341 122 L HA -0.018 4.322 4.340 0.000 0.000 0.214 122 L C 2.108 178.738 176.870 -0.400 0.000 1.115 122 L CA 0.566 55.059 54.840 -0.579 0.000 0.820 122 L CB -0.341 41.008 42.059 -1.185 0.000 0.944 122 L HN 0.575 nan 8.230 nan 0.000 0.452 123 E N 0.556 120.688 120.200 -0.112 0.000 2.023 123 E HA -0.200 4.150 4.350 0.000 0.000 0.196 123 E C -0.166 176.403 176.600 -0.051 0.000 1.003 123 E CA 1.358 57.792 56.400 0.057 0.000 0.809 123 E CB -2.013 27.719 29.700 0.053 0.000 0.755 123 E HN 0.366 nan 8.360 nan 0.000 0.449 124 P HA -0.115 nan 4.420 nan 0.000 0.216 124 P C 0.003 177.178 177.300 -0.208 0.000 1.150 124 P CA 1.000 64.034 63.100 -0.110 0.000 0.843 124 P CB -0.070 31.582 31.700 -0.079 0.000 0.787 125 E N -0.129 119.866 120.200 -0.342 0.000 2.652 125 E HA -0.081 4.269 4.350 0.000 0.000 0.255 125 E C -1.588 174.583 176.600 -0.715 0.000 0.952 125 E CA -0.753 55.260 56.400 -0.645 0.000 0.947 125 E CB -0.479 28.446 29.700 -1.292 0.000 0.912 125 E HN 0.245 nan 8.360 nan 0.000 0.489 126 P HA -0.141 nan 4.420 nan 0.000 0.219 126 P C 1.035 178.025 177.300 -0.516 0.000 1.146 126 P CA 1.203 64.087 63.100 -0.360 0.000 0.808 126 P CB 0.010 31.650 31.700 -0.100 0.000 0.779 127 W N -2.597 118.468 121.300 -0.392 0.000 3.197 127 W HA 0.310 4.971 4.660 0.000 0.000 0.274 127 W C -0.100 176.086 176.519 -0.555 0.000 1.297 127 W CA -0.435 56.567 57.345 -0.571 0.000 1.662 127 W CB -1.043 28.092 29.460 -0.540 0.000 1.106 127 W HN -0.117 nan 8.180 nan 0.000 0.663 128 F N 2.205 121.523 119.950 -1.052 0.000 2.420 128 F HA 0.544 5.071 4.527 0.000 0.000 0.342 128 F C -1.484 173.822 175.800 -0.823 0.000 1.113 128 F CA -1.853 55.691 58.000 -0.760 0.000 1.059 128 F CB 0.757 39.235 39.000 -0.870 0.000 1.128 128 F HN -0.294 nan 8.300 nan 0.000 0.475 129 F N 6.775 126.112 119.950 -1.022 0.000 2.577 129 F HA 0.359 4.886 4.527 0.000 0.000 0.344 129 F C 0.712 175.904 175.800 -1.014 0.000 1.145 129 F CA -1.188 56.326 58.000 -0.811 0.000 0.996 129 F CB 1.612 40.391 39.000 -0.369 0.000 1.248 129 F HN 0.569 nan 8.300 nan 0.000 0.447 130 K N 2.009 121.937 120.400 -0.786 0.000 1.974 130 K HA -0.143 4.178 4.320 0.000 0.000 0.229 130 K C 0.282 176.811 176.600 -0.117 0.000 1.038 130 K CA 1.709 57.798 56.287 -0.329 0.000 1.034 130 K CB -0.017 32.494 32.500 0.019 0.000 0.742 130 K HN 0.446 nan 8.250 nan 0.000 0.446 131 N N 1.510 120.177 118.700 -0.055 0.000 3.034 131 N HA 0.118 4.858 4.740 0.000 0.000 0.265 131 N C -1.178 174.299 175.510 -0.056 0.000 1.166 131 N CA -0.002 53.026 53.050 -0.035 0.000 1.081 131 N CB 0.442 38.918 38.487 -0.018 0.000 1.378 131 N HN 0.141 nan 8.380 nan 0.000 0.520 132 L N 1.229 122.419 121.223 -0.055 0.000 2.342 132 L HA 0.334 4.674 4.340 0.000 0.000 0.276 132 L C 0.468 177.314 176.870 -0.040 0.000 0.997 132 L CA -0.591 54.209 54.840 -0.067 0.000 0.838 132 L CB 1.230 43.245 42.059 -0.074 0.000 1.224 132 L HN 0.303 nan 8.230 nan 0.000 0.416 133 S N 4.101 119.773 115.700 -0.046 0.000 2.572 133 S HA 0.086 4.556 4.470 0.000 0.000 0.267 133 S C 1.162 175.745 174.600 -0.028 0.000 1.361 133 S CA 0.308 58.486 58.200 -0.037 0.000 1.009 133 S CB 0.506 63.683 63.200 -0.039 0.000 0.888 133 S HN 0.872 nan 8.310 nan 0.000 0.553 134 R N 1.360 121.836 120.500 -0.041 0.000 2.153 134 R HA -0.049 4.291 4.340 0.000 0.000 0.218 134 R C 2.164 178.455 176.300 -0.015 0.000 1.072 134 R CA 1.420 57.487 56.100 -0.056 0.000 0.990 134 R CB -0.300 29.912 30.300 -0.148 0.000 0.889 134 R HN 0.908 nan 8.270 nan 0.000 0.452 135 K N -0.584 119.804 120.400 -0.019 0.000 2.062 135 K HA -0.062 4.258 4.320 0.000 0.000 0.205 135 K C 1.095 177.696 176.600 0.002 0.000 1.051 135 K CA 1.744 58.030 56.287 -0.002 0.000 0.941 135 K CB -0.124 32.368 32.500 -0.014 0.000 0.719 135 K HN 0.002 nan 8.250 nan 0.000 0.440 136 D N 1.211 121.600 120.400 -0.019 0.000 2.219 136 D HA -0.031 4.609 4.640 0.000 0.000 0.205 136 D C 1.881 178.164 176.300 -0.029 0.000 0.970 136 D CA 1.231 55.208 54.000 -0.037 0.000 0.851 136 D CB 0.042 40.800 40.800 -0.070 0.000 0.943 136 D HN 0.434 nan 8.370 nan 0.000 0.488 137 A N 0.651 123.476 122.820 0.010 0.000 1.873 137 A HA -0.192 4.128 4.320 0.000 0.000 0.215 137 A C 1.991 179.621 177.584 0.076 0.000 1.186 137 A CA 1.282 53.351 52.037 0.053 0.000 0.616 137 A CB -0.458 18.622 19.000 0.132 0.000 0.823 137 A HN 0.160 nan 8.150 nan 0.000 0.442 138 E N -0.534 119.727 120.200 0.102 0.000 2.077 138 E HA -0.197 4.153 4.350 0.000 0.000 0.193 138 E C 2.360 178.987 176.600 0.045 0.000 0.989 138 E CA 1.247 57.701 56.400 0.090 0.000 0.800 138 E CB -0.140 29.627 29.700 0.110 0.000 0.746 138 E HN 0.530 nan 8.360 nan 0.000 0.452 139 R N 0.509 121.023 120.500 0.024 0.000 2.062 139 R HA -0.137 4.203 4.340 0.000 0.000 0.231 139 R C 2.403 178.700 176.300 -0.004 0.000 1.136 139 R CA 1.289 57.392 56.100 0.006 0.000 0.948 139 R CB -0.237 30.058 30.300 -0.008 0.000 0.845 139 R HN -0.009 nan 8.270 nan 0.000 0.430 140 Q N 0.674 120.460 119.800 -0.024 0.000 2.297 140 Q HA -0.084 4.256 4.340 0.000 0.000 0.208 140 Q C 1.647 177.641 176.000 -0.011 0.000 0.981 140 Q CA 1.364 57.139 55.803 -0.046 0.000 0.876 140 Q CB -0.037 28.636 28.738 -0.109 0.000 0.921 140 Q HN 0.360 nan 8.270 nan 0.000 0.446 141 L N -1.223 120.011 121.223 0.019 0.000 2.202 141 L HA 0.044 4.384 4.340 0.000 0.000 0.205 141 L C 1.456 178.356 176.870 0.050 0.000 1.083 141 L CA 0.396 55.263 54.840 0.045 0.000 0.790 141 L CB 0.034 42.132 42.059 0.065 0.000 0.942 141 L HN 0.231 nan 8.230 nan 0.000 0.452 142 L N -0.209 121.040 121.223 0.043 0.000 2.599 142 L HA 0.135 4.475 4.340 0.000 0.000 0.230 142 L C 1.141 178.031 176.870 0.034 0.000 1.141 142 L CA -0.540 54.329 54.840 0.048 0.000 0.877 142 L CB -0.531 41.555 42.059 0.045 0.000 1.009 142 L HN 0.118 nan 8.230 nan 0.000 0.447 143 A N 1.091 123.924 122.820 0.022 0.000 2.327 143 A HA 0.420 4.740 4.320 0.000 0.000 0.255 143 A C -2.050 175.542 177.584 0.013 0.000 1.099 143 A CA -1.011 51.032 52.037 0.011 0.000 0.801 143 A CB -0.404 18.595 19.000 -0.002 0.000 1.062 143 A HN -0.035 nan 8.150 nan 0.000 0.496 144 P HA 0.287 nan 4.420 nan 0.000 0.271 144 P C 0.652 177.956 177.300 0.006 0.000 1.218 144 P CA 1.230 64.333 63.100 0.005 0.000 0.780 144 P CB 1.026 32.727 31.700 0.001 0.000 0.901 145 G N 1.440 110.244 108.800 0.006 0.000 2.195 145 G HA2 -0.153 3.807 3.960 0.000 0.000 0.224 145 G HA3 -0.153 3.807 3.960 0.000 0.000 0.224 145 G C 0.015 174.927 174.900 0.020 0.000 0.990 145 G CA -0.417 44.689 45.100 0.011 0.000 0.639 145 G HN 0.636 nan 8.290 nan 0.000 0.514 146 N N 0.538 119.252 118.700 0.023 0.000 2.240 146 N HA 0.747 5.488 4.740 0.000 0.000 0.302 146 N C 0.071 175.600 175.510 0.031 0.000 1.106 146 N CA 0.459 53.533 53.050 0.040 0.000 0.778 146 N CB 2.248 40.768 38.487 0.055 0.000 1.431 146 N HN 0.580 nan 8.380 nan 0.000 0.479 147 T N -3.329 111.251 114.554 0.043 0.000 2.618 147 T HA 0.329 4.679 4.350 0.000 0.000 0.293 147 T C -0.321 174.452 174.700 0.122 0.000 1.093 147 T CA -0.677 61.427 62.100 0.006 0.000 1.061 147 T CB 0.390 69.187 68.868 -0.119 0.000 1.498 147 T HN 0.435 nan 8.240 nan 0.000 0.494 148 H N 0.320 119.424 119.070 0.056 0.000 3.187 148 H HA 0.356 4.912 4.556 0.000 0.000 0.286 148 H C 1.591 176.955 175.328 0.061 0.000 0.944 148 H CA 0.847 56.933 56.048 0.064 0.000 1.429 148 H CB -0.080 29.705 29.762 0.037 0.000 1.483 148 H HN 1.171 nan 8.280 nan 0.000 0.555 149 G N 2.556 111.474 108.800 0.197 0.000 2.231 149 G HA2 -0.280 3.680 3.960 0.000 0.000 0.206 149 G HA3 -0.280 3.680 3.960 0.000 0.000 0.206 149 G C 0.287 175.314 174.900 0.213 0.000 0.996 149 G CA -0.125 45.059 45.100 0.140 0.000 0.645 149 G HN 0.565 nan 8.290 nan 0.000 0.498 150 S N 1.058 116.893 115.700 0.225 0.000 2.562 150 S HA 0.667 5.137 4.470 0.000 0.000 0.281 150 S C -0.127 174.682 174.600 0.349 0.000 1.333 150 S CA 0.727 59.087 58.200 0.267 0.000 1.052 150 S CB 0.590 63.887 63.200 0.163 0.000 0.884 150 S HN 1.377 nan 8.310 nan 0.000 0.506 151 F N 0.740 120.745 119.950 0.091 0.000 2.789 151 F HA 0.874 5.402 4.527 0.000 0.000 0.319 151 F C -1.647 174.248 175.800 0.159 0.000 1.168 151 F CA -1.753 56.305 58.000 0.096 0.000 0.934 151 F CB 0.624 39.647 39.000 0.039 0.000 1.375 151 F HN 0.495 nan 8.300 nan 0.000 0.480 152 L N -0.532 120.650 121.223 -0.068 0.000 2.947 152 L HA 0.739 5.079 4.340 0.000 0.000 0.267 152 L C -2.049 174.942 176.870 0.201 0.000 1.004 152 L CA -0.934 53.864 54.840 -0.069 0.000 0.937 152 L CB 1.673 43.813 42.059 0.136 0.000 1.496 152 L HN 0.766 nan 8.230 nan 0.000 0.409 153 I N 0.860 121.585 120.570 0.258 0.000 2.509 153 I HA 0.801 4.971 4.170 0.000 0.000 0.293 153 I C -0.449 175.824 176.117 0.259 0.000 1.020 153 I CA -0.573 60.928 61.300 0.335 0.000 1.088 153 I CB 2.072 40.349 38.000 0.461 0.000 1.267 153 I HN 0.896 nan 8.210 nan 0.000 0.430 154 R N 2.914 123.580 120.500 0.277 0.000 2.817 154 R HA 0.625 4.965 4.340 0.000 0.000 0.268 154 R C -1.285 175.193 176.300 0.296 0.000 1.027 154 R CA -1.067 55.141 56.100 0.180 0.000 0.928 154 R CB 1.104 31.467 30.300 0.106 0.000 1.228 154 R HN 0.332 nan 8.270 nan 0.000 0.469 155 E N 0.751 121.058 120.200 0.179 0.000 2.360 155 E HA 0.068 4.419 4.350 0.000 0.000 0.269 155 E C -0.573 176.021 176.600 -0.011 0.000 1.022 155 E CA -0.200 56.212 56.400 0.020 0.000 0.887 155 E CB 1.198 30.865 29.700 -0.054 0.000 0.990 155 E HN 0.435 nan 8.360 nan 0.000 0.426 156 S N 2.205 117.872 115.700 -0.056 0.000 2.546 156 S HA -0.076 4.394 4.470 0.000 0.000 0.290 156 S C 0.972 175.545 174.600 -0.045 0.000 1.262 156 S CA -0.040 58.144 58.200 -0.027 0.000 1.083 156 S CB 0.161 63.346 63.200 -0.025 0.000 0.859 156 S HN 0.589 nan 8.310 nan 0.000 0.495 157 E N 3.338 123.515 120.200 -0.039 0.000 2.435 157 E HA -0.014 4.336 4.350 0.000 0.000 0.195 157 E C 1.338 177.913 176.600 -0.041 0.000 1.029 157 E CA 0.826 57.200 56.400 -0.043 0.000 0.865 157 E CB -0.026 29.645 29.700 -0.048 0.000 0.833 157 E HN 0.650 nan 8.360 nan 0.000 0.510 158 S N -0.634 115.042 115.700 -0.040 0.000 2.497 158 S HA 0.118 4.588 4.470 0.000 0.000 0.218 158 S C 0.668 175.252 174.600 -0.026 0.000 1.023 158 S CA -0.202 57.978 58.200 -0.033 0.000 0.913 158 S CB 0.299 63.478 63.200 -0.035 0.000 0.800 158 S HN 0.085 nan 8.310 nan 0.000 0.505 159 T N 2.231 116.769 114.554 -0.027 0.000 2.887 159 T HA 0.778 5.129 4.350 0.000 0.000 0.288 159 T C -0.337 174.339 174.700 -0.039 0.000 1.021 159 T CA -0.427 61.659 62.100 -0.024 0.000 1.000 159 T CB 1.709 70.570 68.868 -0.013 0.000 1.034 159 T HN 0.451 nan 8.240 nan 0.000 0.467 160 A N 0.934 123.735 122.820 -0.033 0.000 2.371 160 A HA 0.623 4.943 4.320 0.000 0.000 0.257 160 A C 1.444 178.996 177.584 -0.054 0.000 1.089 160 A CA 0.186 52.198 52.037 -0.041 0.000 0.794 160 A CB -0.671 18.314 19.000 -0.024 0.000 1.029 160 A HN 1.723 nan 8.150 nan 0.000 0.488 161 G N 1.164 109.917 108.800 -0.080 0.000 2.296 161 G HA2 -0.173 3.787 3.960 0.000 0.000 0.282 161 G HA3 -0.173 3.787 3.960 0.000 0.000 0.282 161 G C 0.403 175.212 174.900 -0.152 0.000 1.014 161 G CA 0.832 45.874 45.100 -0.097 0.000 0.812 161 G HN 1.085 nan 8.290 nan 0.000 0.508 162 S N -1.574 113.991 115.700 -0.225 0.000 2.751 162 S HA 0.907 5.377 4.470 0.000 0.000 0.310 162 S C -0.641 173.686 174.600 -0.456 0.000 1.128 162 S CA -0.672 57.411 58.200 -0.195 0.000 0.931 162 S CB 1.503 64.693 63.200 -0.017 0.000 1.177 162 S HN 0.281 nan 8.310 nan 0.000 0.530 163 F N 0.644 120.681 119.950 0.144 0.000 2.593 163 F HA 0.655 5.182 4.527 0.000 0.000 0.320 163 F C 0.305 176.172 175.800 0.112 0.000 1.060 163 F CA -0.556 57.525 58.000 0.135 0.000 0.940 163 F CB 2.068 41.139 39.000 0.118 0.000 1.268 163 F HN 0.359 nan 8.300 nan 0.000 0.475 164 S N 1.773 117.663 115.700 0.316 0.000 2.536 164 S HA 0.657 5.127 4.470 0.000 0.000 0.287 164 S C -1.687 173.076 174.600 0.270 0.000 1.101 164 S CA -0.571 57.771 58.200 0.237 0.000 0.950 164 S CB 2.086 65.381 63.200 0.157 0.000 1.056 164 S HN 0.508 nan 8.310 nan 0.000 0.481 165 L N 2.547 123.932 121.223 0.269 0.000 2.296 165 L HA 0.726 5.066 4.340 0.000 0.000 0.286 165 L C -0.783 176.286 176.870 0.332 0.000 1.023 165 L CA 0.228 55.230 54.840 0.271 0.000 0.812 165 L CB 1.303 43.468 42.059 0.177 0.000 1.223 165 L HN 0.577 nan 8.230 nan 0.000 0.421 166 S N 4.265 120.147 115.700 0.304 0.000 2.552 166 S HA 0.773 5.243 4.470 0.000 0.000 0.314 166 S C -1.107 173.612 174.600 0.198 0.000 1.099 166 S CA -0.553 57.780 58.200 0.222 0.000 1.070 166 S CB 1.725 65.089 63.200 0.275 0.000 0.998 166 S HN 0.623 nan 8.310 nan 0.000 0.474 167 V N 3.811 123.803 119.914 0.130 0.000 2.841 167 V HA 0.590 4.710 4.120 0.000 0.000 0.310 167 V C -0.813 175.338 176.094 0.094 0.000 1.090 167 V CA -1.041 61.361 62.300 0.170 0.000 0.930 167 V CB 2.001 33.922 31.823 0.164 0.000 1.014 167 V HN 0.873 nan 8.190 nan 0.000 0.425 168 R N 4.016 124.590 120.500 0.124 0.000 2.265 168 R HA 0.355 4.695 4.340 0.000 0.000 0.314 168 R C -0.794 175.581 176.300 0.125 0.000 1.053 168 R CA -0.185 55.983 56.100 0.113 0.000 0.931 168 R CB 0.980 31.370 30.300 0.150 0.000 1.024 168 R HN 0.934 nan 8.270 nan 0.000 0.457 169 D N 2.514 122.958 120.400 0.073 0.000 2.658 169 D HA 0.377 5.017 4.640 0.000 0.000 0.243 169 D C -1.438 174.835 176.300 -0.045 0.000 1.159 169 D CA -0.394 53.616 54.000 0.016 0.000 1.084 169 D CB 1.174 41.985 40.800 0.018 0.000 1.227 169 D HN 0.331 nan 8.370 nan 0.000 0.636 170 F N 0.581 120.355 119.950 -0.293 0.000 2.604 170 F HA 0.344 4.871 4.527 0.000 0.000 0.316 170 F C -1.704 174.004 175.800 -0.153 0.000 1.136 170 F CA -0.654 57.162 58.000 -0.307 0.000 0.989 170 F CB 1.815 40.399 39.000 -0.693 0.000 1.258 170 F HN 0.114 nan 8.300 nan 0.000 0.451 171 D N 3.011 122.865 120.400 -0.910 0.000 2.433 171 D HA 0.319 4.959 4.640 0.000 0.000 0.236 171 D C 0.469 176.207 176.300 -0.937 0.000 1.026 171 D CA -0.280 53.333 54.000 -0.644 0.000 0.884 171 D CB 1.829 42.425 40.800 -0.341 0.000 1.384 171 D HN 0.491 nan 8.370 nan 0.000 0.477 172 Q N 1.065 120.614 119.800 -0.418 0.000 1.967 172 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 172 Q C 1.274 177.150 176.000 -0.207 0.000 0.985 172 Q CA 1.336 57.005 55.803 -0.224 0.000 0.839 172 Q CB -0.492 28.216 28.738 -0.050 0.000 0.906 172 Q HN 0.679 nan 8.270 nan 0.000 0.423 173 N N -0.186 118.421 118.700 -0.156 0.000 2.383 173 N HA -0.061 4.679 4.740 0.000 0.000 0.192 173 N C 0.968 176.401 175.510 -0.129 0.000 1.141 173 N CA 0.292 53.278 53.050 -0.108 0.000 0.851 173 N CB 0.289 38.736 38.487 -0.066 0.000 0.976 173 N HN 0.324 nan 8.380 nan 0.000 0.465 174 Q N -0.492 119.183 119.800 -0.209 0.000 2.322 174 Q HA 0.266 4.606 4.340 0.000 0.000 0.250 174 Q C 0.661 176.537 176.000 -0.208 0.000 0.853 174 Q CA 0.272 55.969 55.803 -0.177 0.000 0.951 174 Q CB 1.239 29.879 28.738 -0.162 0.000 1.114 174 Q HN 0.394 nan 8.270 nan 0.000 0.523 175 G N 2.164 110.727 108.800 -0.396 0.000 2.553 175 G HA2 -0.281 3.679 3.960 0.000 0.000 0.242 175 G HA3 -0.281 3.679 3.960 0.000 0.000 0.242 175 G C -0.798 173.963 174.900 -0.232 0.000 1.277 175 G CA -0.601 44.302 45.100 -0.328 0.000 0.910 175 G HN 0.247 nan 8.290 nan 0.000 0.576 176 E N 0.706 120.976 120.200 0.117 0.000 2.292 176 E HA 0.354 4.704 4.350 0.000 0.000 0.265 176 E C 0.878 177.515 176.600 0.062 0.000 1.093 176 E CA 0.340 56.860 56.400 0.200 0.000 0.922 176 E CB 0.814 30.694 29.700 0.300 0.000 1.001 176 E HN 0.941 nan 8.360 nan 0.000 0.444 177 V N 0.255 120.175 119.914 0.010 0.000 3.234 177 V HA 0.619 4.739 4.120 0.000 0.000 0.317 177 V C -0.125 175.964 176.094 -0.008 0.000 1.147 177 V CA -0.932 61.358 62.300 -0.017 0.000 1.037 177 V CB 1.987 33.772 31.823 -0.064 0.000 1.148 177 V HN 0.240 nan 8.190 nan 0.000 0.455 178 V N 1.523 121.409 119.914 -0.046 0.000 2.380 178 V HA 0.442 4.562 4.120 0.000 0.000 0.286 178 V C -0.002 175.928 176.094 -0.273 0.000 1.015 178 V CA -0.599 61.633 62.300 -0.114 0.000 0.834 178 V CB 0.971 32.738 31.823 -0.093 0.000 1.009 178 V HN 0.932 nan 8.190 nan 0.000 0.428 179 K N 3.757 124.022 120.400 -0.226 0.000 2.144 179 K HA 0.568 4.888 4.320 0.000 0.000 0.270 179 K C -0.682 175.664 176.600 -0.423 0.000 1.005 179 K CA -0.667 55.461 56.287 -0.266 0.000 0.932 179 K CB 0.791 33.250 32.500 -0.069 0.000 1.021 179 K HN 0.632 nan 8.250 nan 0.000 0.462 180 H N 1.764 120.735 119.070 -0.165 0.000 2.589 180 H HA 0.276 4.832 4.556 0.000 0.000 0.351 180 H C -1.161 173.995 175.328 -0.287 0.000 1.074 180 H CA -0.534 55.464 56.048 -0.083 0.000 1.203 180 H CB 1.047 30.780 29.762 -0.048 0.000 1.558 180 H HN 0.479 nan 8.280 nan 0.000 0.522 181 Y N 1.491 121.870 120.300 0.131 0.000 2.425 181 Y HA 0.205 4.755 4.550 0.000 0.000 0.344 181 Y C 0.357 176.303 175.900 0.076 0.000 0.969 181 Y CA -1.030 57.109 58.100 0.065 0.000 1.052 181 Y CB 1.933 40.389 38.460 -0.006 0.000 1.215 181 Y HN 0.416 nan 8.280 nan 0.000 0.451 182 K N 3.064 123.575 120.400 0.185 0.000 2.156 182 K HA 0.650 4.970 4.320 0.000 0.000 0.271 182 K C -1.039 175.629 176.600 0.113 0.000 0.995 182 K CA -0.460 55.908 56.287 0.134 0.000 0.890 182 K CB 1.494 34.040 32.500 0.077 0.000 1.073 182 K HN 0.632 nan 8.250 nan 0.000 0.454 183 I N 3.921 124.575 120.570 0.139 0.000 2.291 183 I HA 0.204 4.374 4.170 0.000 0.000 0.290 183 I C 0.352 176.526 176.117 0.094 0.000 1.050 183 I CA -0.705 60.673 61.300 0.131 0.000 1.245 183 I CB 0.720 38.853 38.000 0.221 0.000 1.405 183 I HN 0.426 nan 8.210 nan 0.000 0.478 184 R N 4.462 124.842 120.500 -0.200 0.000 2.582 184 R HA 0.289 4.629 4.340 0.000 0.000 0.271 184 R C -0.356 175.846 176.300 -0.163 0.000 1.078 184 R CA -0.697 55.230 56.100 -0.288 0.000 1.127 184 R CB 0.559 30.456 30.300 -0.670 0.000 1.038 184 R HN 0.499 nan 8.270 nan 0.000 0.500 185 N N 1.534 120.206 118.700 -0.046 0.000 2.479 185 N HA 0.175 4.915 4.740 0.000 0.000 0.285 185 N C -0.640 174.859 175.510 -0.018 0.000 1.075 185 N CA -0.504 52.499 53.050 -0.078 0.000 0.967 185 N CB 1.148 39.606 38.487 -0.049 0.000 1.137 185 N HN 0.187 nan 8.380 nan 0.000 0.472 186 L N 1.899 123.088 121.223 -0.057 0.000 2.357 186 L HA 0.196 4.536 4.340 0.000 0.000 0.273 186 L C 1.506 178.360 176.870 -0.027 0.000 1.080 186 L CA 0.055 54.922 54.840 0.045 0.000 0.803 186 L CB 0.651 42.738 42.059 0.047 0.000 1.174 186 L HN 0.454 nan 8.230 nan 0.000 0.443 187 D N 1.191 121.593 120.400 0.003 0.000 2.160 187 D HA -0.252 4.389 4.640 0.000 0.000 0.189 187 D C 1.094 177.376 176.300 -0.031 0.000 1.003 187 D CA 2.262 56.255 54.000 -0.012 0.000 0.846 187 D CB -0.012 40.785 40.800 -0.006 0.000 0.949 187 D HN 0.759 nan 8.370 nan 0.000 0.446 188 N N -0.580 118.098 118.700 -0.037 0.000 2.501 188 N HA 0.111 4.851 4.740 0.000 0.000 0.195 188 N C 1.212 176.683 175.510 -0.065 0.000 1.213 188 N CA 1.050 54.075 53.050 -0.040 0.000 0.864 188 N CB 0.284 38.751 38.487 -0.034 0.000 0.999 188 N HN 0.266 nan 8.380 nan 0.000 0.454 189 G N -2.444 106.288 108.800 -0.113 0.000 2.195 189 G HA2 -0.177 3.783 3.960 0.000 0.000 0.224 189 G HA3 -0.177 3.783 3.960 0.000 0.000 0.224 189 G C 0.487 175.152 174.900 -0.392 0.000 0.990 189 G CA -0.158 44.825 45.100 -0.196 0.000 0.639 189 G HN 0.764 nan 8.290 nan 0.000 0.514 190 G N -0.612 108.032 108.800 -0.261 0.000 2.529 190 G HA2 0.595 4.555 3.960 0.000 0.000 0.277 190 G HA3 0.595 4.555 3.960 0.000 0.000 0.277 190 G C -0.283 174.329 174.900 -0.481 0.000 1.383 190 G CA -0.099 44.878 45.100 -0.204 0.000 1.050 190 G HN 0.544 nan 8.290 nan 0.000 0.526 191 F N -2.145 117.941 119.950 0.226 0.000 2.662 191 F HA 0.617 5.144 4.527 0.000 0.000 0.312 191 F C -0.686 175.346 175.800 0.385 0.000 1.113 191 F CA -0.607 57.538 58.000 0.241 0.000 0.951 191 F CB 2.390 41.513 39.000 0.205 0.000 1.344 191 F HN 0.709 nan 8.300 nan 0.000 0.462 192 Y N -0.773 119.787 120.300 0.433 0.000 2.620 192 Y HA 0.621 5.171 4.550 0.000 0.000 0.331 192 Y C -1.342 174.731 175.900 0.289 0.000 1.173 192 Y CA -1.144 57.154 58.100 0.330 0.000 1.076 192 Y CB 0.349 38.887 38.460 0.129 0.000 1.336 192 Y HN 0.374 nan 8.280 nan 0.000 0.459 193 I N 1.507 122.321 120.570 0.406 0.000 3.172 193 I HA 0.216 4.387 4.170 0.000 0.000 0.278 193 I C 0.573 176.910 176.117 0.366 0.000 1.174 193 I CA 0.897 62.332 61.300 0.225 0.000 1.445 193 I CB 0.588 38.618 38.000 0.051 0.000 1.175 193 I HN 0.614 nan 8.210 nan 0.000 0.447 194 S N 1.582 117.560 115.700 0.463 0.000 2.519 194 S HA 0.391 4.861 4.470 0.000 0.000 0.309 194 S C -1.940 172.790 174.600 0.217 0.000 1.100 194 S CA -1.615 56.793 58.200 0.346 0.000 1.059 194 S CB 1.374 64.720 63.200 0.244 0.000 1.008 194 S HN -0.065 nan 8.310 nan 0.000 0.478 195 P HA -0.180 nan 4.420 nan 0.000 0.222 195 P C 1.331 178.491 177.300 -0.234 0.000 1.142 195 P CA 0.695 63.554 63.100 -0.402 0.000 0.788 195 P CB 0.118 31.650 31.700 -0.281 0.000 0.767 196 R N 0.006 120.453 120.500 -0.089 0.000 2.094 196 R HA -0.119 4.221 4.340 0.000 0.000 0.239 196 R C 0.403 176.616 176.300 -0.145 0.000 1.137 196 R CA 1.361 57.414 56.100 -0.077 0.000 0.943 196 R CB -0.334 29.965 30.300 -0.001 0.000 0.850 196 R HN 0.187 nan 8.270 nan 0.000 0.433 197 I N 0.075 120.542 120.570 -0.171 0.000 2.465 197 I HA 0.225 4.395 4.170 0.000 0.000 0.291 197 I C -0.202 175.595 176.117 -0.533 0.000 1.014 197 I CA -0.724 60.342 61.300 -0.391 0.000 1.093 197 I CB 2.043 39.710 38.000 -0.556 0.000 1.267 197 I HN 0.012 nan 8.210 nan 0.000 0.431 198 T N 1.193 115.367 114.554 -0.632 0.000 2.932 198 T HA 0.843 5.193 4.350 0.000 0.000 0.289 198 T C -0.761 173.466 174.700 -0.789 0.000 1.039 198 T CA -0.622 61.181 62.100 -0.494 0.000 1.024 198 T CB 1.317 70.058 68.868 -0.210 0.000 1.090 198 T HN 0.199 nan 8.240 nan 0.000 0.496 199 F N 1.062 121.097 119.950 0.141 0.000 2.576 199 F HA 0.510 5.037 4.527 0.000 0.000 0.313 199 F C -1.650 174.247 175.800 0.163 0.000 1.078 199 F CA -2.510 55.566 58.000 0.128 0.000 0.921 199 F CB 2.111 41.206 39.000 0.157 0.000 1.232 199 F HN 0.342 nan 8.300 nan 0.000 0.459 200 P HA 0.113 nan 4.420 nan 0.000 0.222 200 P C 0.281 177.770 177.300 0.316 0.000 1.153 200 P CA 0.943 64.160 63.100 0.195 0.000 0.798 200 P CB 0.840 32.601 31.700 0.102 0.000 0.796 201 G N -1.322 107.725 108.800 0.412 0.000 2.682 201 G HA2 0.377 4.337 3.960 0.000 0.000 0.290 201 G HA3 0.377 4.337 3.960 0.000 0.000 0.290 201 G C 0.229 175.222 174.900 0.155 0.000 1.425 201 G CA -0.613 44.743 45.100 0.427 0.000 0.807 201 G HN -0.046 nan 8.290 nan 0.000 0.482 202 L N -0.003 121.060 121.223 -0.268 0.000 2.131 202 L HA -0.075 4.265 4.340 0.000 0.000 0.210 202 L C 2.620 179.274 176.870 -0.360 0.000 1.092 202 L CA 0.928 55.437 54.840 -0.552 0.000 0.759 202 L CB -0.334 41.246 42.059 -0.799 0.000 0.903 202 L HN 0.606 nan 8.230 nan 0.000 0.435 203 H N -0.122 118.915 119.070 -0.055 0.000 2.321 203 H HA -0.174 4.382 4.556 0.000 0.000 0.300 203 H C 2.155 177.414 175.328 -0.114 0.000 1.087 203 H CA 1.610 57.670 56.048 0.019 0.000 1.319 203 H CB 0.043 29.881 29.762 0.126 0.000 1.379 203 H HN 0.327 nan 8.280 nan 0.000 0.501 204 E N 0.879 121.116 120.200 0.063 0.000 2.110 204 E HA -0.089 4.261 4.350 0.000 0.000 0.193 204 E C 2.405 178.729 176.600 -0.460 0.000 0.988 204 E CA 0.296 56.690 56.400 -0.009 0.000 0.804 204 E CB -0.289 29.526 29.700 0.191 0.000 0.745 204 E HN 0.331 nan 8.360 nan 0.000 0.458 205 L N -0.132 120.660 121.223 -0.719 0.000 2.027 205 L HA -0.162 4.178 4.340 0.000 0.000 0.206 205 L C 1.992 178.451 176.870 -0.685 0.000 1.074 205 L CA 1.031 55.090 54.840 -1.302 0.000 0.745 205 L CB -0.145 41.510 42.059 -0.673 0.000 0.898 205 L HN 0.025 nan 8.230 nan 0.000 0.433 206 V N 0.354 119.915 119.914 -0.587 0.000 2.287 206 V HA -0.319 3.801 4.120 0.000 0.000 0.248 206 V C 2.771 178.611 176.094 -0.424 0.000 1.053 206 V CA 2.273 64.213 62.300 -0.600 0.000 1.027 206 V CB -0.875 30.306 31.823 -1.069 0.000 0.646 206 V HN 0.536 nan 8.190 nan 0.000 0.447 207 R N -0.506 119.804 120.500 -0.316 0.000 2.094 207 R HA -0.284 4.056 4.340 0.000 0.000 0.239 207 R C 2.404 178.583 176.300 -0.201 0.000 1.137 207 R CA 2.561 58.552 56.100 -0.182 0.000 0.943 207 R CB -0.546 29.719 30.300 -0.059 0.000 0.850 207 R HN 0.724 nan 8.270 nan 0.000 0.433 208 H N -0.578 118.290 119.070 -0.337 0.000 2.267 208 H HA -0.195 4.361 4.556 0.000 0.000 0.297 208 H C 1.586 176.667 175.328 -0.411 0.000 1.080 208 H CA 2.531 58.372 56.048 -0.345 0.000 1.278 208 H CB -0.531 28.993 29.762 -0.398 0.000 1.365 208 H HN 0.296 nan 8.280 nan 0.000 0.489 209 Y N 0.092 120.191 120.300 -0.335 0.000 2.497 209 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 209 Y C 2.801 178.461 175.900 -0.399 0.000 1.137 209 Y CA 1.408 59.284 58.100 -0.373 0.000 1.285 209 Y CB -0.492 37.782 38.460 -0.310 0.000 0.991 209 Y HN 0.501 nan 8.280 nan 0.000 0.556 210 T N -3.832 110.543 114.554 -0.298 0.000 3.067 210 T HA -0.045 4.305 4.350 0.000 0.000 0.261 210 T C 1.147 175.720 174.700 -0.212 0.000 1.110 210 T CA 1.102 63.032 62.100 -0.284 0.000 1.113 210 T CB -0.371 68.333 68.868 -0.274 0.000 0.917 210 T HN 0.252 nan 8.240 nan 0.000 0.499 211 N N 1.479 120.029 118.700 -0.250 0.000 2.230 211 N HA 0.589 5.329 4.740 0.000 0.000 0.202 211 N C -0.273 175.092 175.510 -0.242 0.000 1.119 211 N CA 0.150 53.074 53.050 -0.210 0.000 0.851 211 N CB 0.825 39.204 38.487 -0.180 0.000 0.990 211 N HN 0.589 nan 8.380 nan 0.000 0.497 212 A N -0.456 122.192 122.820 -0.287 0.000 2.590 212 A HA 0.246 4.567 4.320 0.000 0.000 0.309 212 A C -0.611 176.874 177.584 -0.166 0.000 1.039 212 A CA -0.737 51.157 52.037 -0.237 0.000 0.824 212 A CB 0.269 19.089 19.000 -0.301 0.000 1.247 212 A HN -0.058 nan 8.150 nan 0.000 0.394 213 S N 1.515 117.180 115.700 -0.059 0.000 3.811 213 S HA 0.123 4.593 4.470 0.000 0.000 0.205 213 S C 0.180 174.827 174.600 0.079 0.000 1.445 213 S CA 0.106 58.317 58.200 0.019 0.000 1.097 213 S CB -0.716 62.484 63.200 0.000 0.000 1.350 213 S HN 0.582 nan 8.310 nan 0.000 0.471 214 D N 1.798 122.276 120.400 0.130 0.000 2.745 214 D HA 0.301 4.941 4.640 0.000 0.000 0.229 214 D C 1.282 177.783 176.300 0.335 0.000 1.088 214 D CA 1.014 55.136 54.000 0.204 0.000 1.054 214 D CB -0.599 40.348 40.800 0.244 0.000 1.132 214 D HN 0.719 nan 8.370 nan 0.000 0.464 215 G N 1.155 110.070 108.800 0.192 0.000 2.697 215 G HA2 -0.208 3.752 3.960 0.000 0.000 0.200 215 G HA3 -0.208 3.752 3.960 0.000 0.000 0.200 215 G C 0.455 175.383 174.900 0.047 0.000 1.106 215 G CA -0.111 45.074 45.100 0.141 0.000 0.748 215 G HN 0.391 nan 8.290 nan 0.000 0.503 216 L N 1.262 122.448 121.223 -0.062 0.000 2.476 216 L HA 0.233 4.573 4.340 0.000 0.000 0.264 216 L C 2.081 178.929 176.870 -0.038 0.000 1.224 216 L CA -0.211 54.498 54.840 -0.219 0.000 0.821 216 L CB 0.444 42.229 42.059 -0.458 0.000 1.101 216 L HN 0.339 nan 8.230 nan 0.000 0.488 217 C N -0.756 118.556 119.300 0.020 0.000 2.448 217 C HA 0.008 4.468 4.460 0.000 0.000 0.280 217 C C 1.209 176.209 174.990 0.017 0.000 1.398 217 C CA 0.721 59.768 59.018 0.048 0.000 1.774 217 C CB -1.354 26.438 27.740 0.086 0.000 1.888 217 C HN 0.922 nan 8.230 nan 0.000 0.519 218 T N -2.379 112.166 114.554 -0.016 0.000 2.853 218 T HA 0.461 4.811 4.350 0.000 0.000 0.311 218 T C -0.949 173.713 174.700 -0.063 0.000 1.307 218 T CA -0.763 61.324 62.100 -0.021 0.000 1.019 218 T CB 1.227 70.097 68.868 0.004 0.000 1.264 218 T HN 0.212 nan 8.240 nan 0.000 0.497 219 R N 0.934 121.397 120.500 -0.062 0.000 2.543 219 R HA 0.359 4.700 4.340 0.000 0.000 0.277 219 R C 0.050 176.250 176.300 -0.168 0.000 1.074 219 R CA -0.620 55.415 56.100 -0.108 0.000 1.076 219 R CB 0.335 30.576 30.300 -0.098 0.000 0.993 219 R HN 0.545 nan 8.270 nan 0.000 0.459 220 L N 3.283 124.315 121.223 -0.317 0.000 2.617 220 L HA -0.052 4.288 4.340 0.000 0.000 0.282 220 L C 1.014 177.661 176.870 -0.372 0.000 1.174 220 L CA 0.055 54.537 54.840 -0.596 0.000 1.016 220 L CB 0.226 41.530 42.059 -1.258 0.000 1.337 220 L HN 0.795 nan 8.230 nan 0.000 0.460 221 S N 2.741 118.384 115.700 -0.094 0.000 2.335 221 S HA 0.058 4.529 4.470 0.000 0.000 0.217 221 S C 0.670 175.365 174.600 0.157 0.000 1.032 221 S CA 0.883 59.101 58.200 0.030 0.000 0.985 221 S CB 0.129 63.364 63.200 0.058 0.000 0.896 221 S HN 0.617 nan 8.310 nan 0.000 0.445 222 R N 1.113 121.792 120.500 0.300 0.000 2.621 222 R HA 0.416 4.756 4.340 0.000 0.000 0.284 222 R C -3.263 173.242 176.300 0.343 0.000 0.998 222 R CA -2.231 54.051 56.100 0.304 0.000 0.895 222 R CB 1.363 31.761 30.300 0.163 0.000 1.195 222 R HN 0.115 nan 8.270 nan 0.000 0.450 223 P HA -0.016 nan 4.420 nan 0.000 0.276 223 P C 0.263 177.528 177.300 -0.059 0.000 1.235 223 P CA -0.370 62.602 63.100 -0.213 0.000 0.772 223 P CB 0.772 32.423 31.700 -0.081 0.000 0.871 224 C N 4.722 123.983 119.300 -0.066 0.000 2.354 224 C HA -0.090 4.370 4.460 0.000 0.000 0.388 224 C C 0.532 175.591 174.990 0.115 0.000 1.441 224 C CA 0.499 59.563 59.018 0.077 0.000 1.562 224 C CB -1.218 26.618 27.740 0.160 0.000 2.552 224 C HN 0.482 nan 8.230 nan 0.000 0.583 225 Q N 4.348 124.196 119.800 0.079 0.000 2.316 225 Q HA 0.333 4.673 4.340 0.000 0.000 0.264 225 Q C 0.590 176.610 176.000 0.033 0.000 0.987 225 Q CA -0.075 55.767 55.803 0.065 0.000 0.852 225 Q CB 1.701 30.466 28.738 0.044 0.000 1.287 225 Q HN 0.948 nan 8.270 nan 0.000 0.448 226 T N 0.000 114.570 114.554 0.027 0.000 3.816 226 T HA 0.000 4.350 4.350 0.000 0.000 0.228 226 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 226 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658