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 3nhh_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTEKLM YKGQPMTFRK LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.807 176.870 -0.105 0.000 1.165 7 L CA 0.000 54.753 54.840 -0.144 0.000 0.813 7 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 8 H N -0.440 118.694 119.070 0.107 0.000 2.768 8 H HA 0.519 5.413 4.556 0.563 0.000 0.371 8 H C -1.494 173.876 175.328 0.070 0.000 1.151 8 H CA -1.099 54.992 56.048 0.072 0.000 1.165 8 H CB 2.467 32.271 29.762 0.069 0.000 1.722 8 H HN 0.394 nan 8.280 nan 0.000 0.543 9 K N 1.821 122.307 120.400 0.144 0.000 2.298 9 K HA 0.204 4.863 4.320 0.566 0.000 0.280 9 K C -0.286 176.382 176.600 0.114 0.000 1.032 9 K CA -0.100 56.215 56.287 0.047 0.000 0.958 9 K CB 1.102 33.527 32.500 -0.125 0.000 0.978 9 K HN 0.593 nan 8.250 nan 0.000 0.472 10 E N 2.745 123.024 120.200 0.131 0.000 2.312 10 E HA 0.334 5.023 4.350 0.566 0.000 0.267 10 E C -2.568 174.117 176.600 0.143 0.000 0.894 10 E CA -2.365 54.147 56.400 0.186 0.000 0.773 10 E CB 1.924 31.854 29.700 0.384 0.000 1.241 10 E HN 0.294 nan 8.360 nan 0.000 0.432 11 P HA 0.316 nan 4.420 nan 0.000 0.277 11 P C -1.383 176.000 177.300 0.139 0.000 1.240 11 P CA -0.204 62.951 63.100 0.090 0.000 0.798 11 P CB 1.037 32.770 31.700 0.054 0.000 0.979 12 A N 0.850 123.716 122.820 0.076 0.000 2.581 12 A HA 0.810 5.469 4.320 0.566 0.000 0.290 12 A C -1.001 176.605 177.584 0.036 0.000 1.119 12 A CA -0.428 51.658 52.037 0.083 0.000 0.670 12 A CB 1.034 20.045 19.000 0.017 0.000 1.280 12 A HN 0.548 nan 8.150 nan 0.000 0.425 13 T N -1.297 113.283 114.554 0.043 0.000 2.893 13 T HA 0.597 5.286 4.350 0.566 0.000 0.291 13 T C -0.549 174.168 174.700 0.029 0.000 1.028 13 T CA -0.585 61.532 62.100 0.028 0.000 0.995 13 T CB 1.191 70.078 68.868 0.031 0.000 1.051 13 T HN 1.476 nan 8.240 nan 0.000 0.470 14 L N 2.700 123.933 121.223 0.017 0.000 2.462 14 L HA 0.400 5.080 4.340 0.566 0.000 0.272 14 L C 0.541 177.431 176.870 0.035 0.000 1.166 14 L CA 0.057 54.909 54.840 0.021 0.000 0.880 14 L CB -0.264 41.802 42.059 0.011 0.000 1.142 14 L HN 0.848 nan 8.230 nan 0.000 0.473 15 I N 3.026 123.626 120.570 0.049 0.000 2.729 15 I HA 0.150 4.660 4.170 0.566 0.000 0.256 15 I C 0.525 176.664 176.117 0.038 0.000 1.115 15 I CA 0.245 61.574 61.300 0.048 0.000 1.446 15 I CB 0.064 38.101 38.000 0.063 0.000 1.176 15 I HN 0.582 nan 8.210 nan 0.000 0.446 16 K N 1.055 121.480 120.400 0.042 0.000 2.570 16 K HA 0.461 5.120 4.320 0.566 0.000 0.256 16 K C -1.399 175.223 176.600 0.037 0.000 0.939 16 K CA -0.598 55.709 56.287 0.033 0.000 0.833 16 K CB 1.740 34.257 32.500 0.029 0.000 1.318 16 K HN 0.007 nan 8.250 nan 0.000 0.433 17 A N 4.798 127.636 122.820 0.031 0.000 2.520 17 A HA 0.224 4.884 4.320 0.566 0.000 0.245 17 A C 0.621 178.228 177.584 0.039 0.000 1.072 17 A CA 0.215 52.273 52.037 0.036 0.000 0.761 17 A CB -0.158 18.860 19.000 0.031 0.000 1.004 17 A HN 0.741 nan 8.150 nan 0.000 0.499 18 I N 0.475 121.073 120.570 0.047 0.000 3.523 18 I HA 0.201 4.710 4.170 0.566 0.000 0.244 18 I C 0.432 176.583 176.117 0.058 0.000 1.110 18 I CA 0.553 61.878 61.300 0.041 0.000 1.517 18 I CB 0.113 38.133 38.000 0.035 0.000 1.505 18 I HN 0.841 nan 8.210 nan 0.000 0.460 19 D N -0.988 119.453 120.400 0.069 0.000 2.921 19 D HA 0.180 5.160 4.640 0.566 0.000 0.329 19 D C 0.929 177.283 176.300 0.090 0.000 1.293 19 D CA 0.012 54.070 54.000 0.096 0.000 0.964 19 D CB 0.087 40.950 40.800 0.105 0.000 1.435 19 D HN 0.025 nan 8.370 nan 0.000 0.548 20 G N -0.695 108.162 108.800 0.094 0.000 2.469 20 G HA2 -0.255 4.045 3.960 0.566 0.000 0.220 20 G HA3 -0.255 4.045 3.960 0.566 0.000 0.220 20 G C 0.803 175.747 174.900 0.073 0.000 1.136 20 G CA 1.196 46.349 45.100 0.087 0.000 0.759 20 G HN 0.487 nan 8.290 nan 0.000 0.562 21 D N -0.530 119.907 120.400 0.061 0.000 2.271 21 D HA 0.099 5.078 4.640 0.566 0.000 0.206 21 D C 1.337 177.667 176.300 0.049 0.000 0.967 21 D CA 1.312 55.342 54.000 0.049 0.000 0.867 21 D CB 0.337 41.157 40.800 0.034 0.000 0.960 21 D HN 0.470 nan 8.370 nan 0.000 0.509 22 T N -1.979 112.608 114.554 0.055 0.000 2.923 22 T HA 0.697 5.387 4.350 0.566 0.000 0.311 22 T C -0.802 173.940 174.700 0.071 0.000 1.183 22 T CA -0.944 61.195 62.100 0.064 0.000 1.020 22 T CB 2.936 71.829 68.868 0.042 0.000 1.165 22 T HN -0.317 nan 8.240 nan 0.000 0.482 23 E N 0.465 120.722 120.200 0.095 0.000 2.343 23 E HA 0.564 5.253 4.350 0.566 0.000 0.270 23 E C -1.082 175.598 176.600 0.133 0.000 0.895 23 E CA -0.936 55.517 56.400 0.089 0.000 0.767 23 E CB 2.255 31.994 29.700 0.066 0.000 1.248 23 E HN 0.688 nan 8.360 nan 0.000 0.440 24 K N 2.085 122.550 120.400 0.108 0.000 2.276 24 K HA 0.437 5.096 4.320 0.566 0.000 0.285 24 K C -1.065 175.624 176.600 0.149 0.000 1.062 24 K CA -0.102 56.266 56.287 0.134 0.000 0.918 24 K CB 0.292 32.843 32.500 0.086 0.000 1.055 24 K HN 0.409 nan 8.250 nan 0.000 0.477 25 L N 4.085 125.451 121.223 0.239 0.000 2.354 25 L HA 0.505 5.185 4.340 0.566 0.000 0.264 25 L C -0.443 176.575 176.870 0.246 0.000 1.008 25 L CA -1.106 53.846 54.840 0.186 0.000 0.819 25 L CB 2.043 44.144 42.059 0.069 0.000 1.339 25 L HN 0.622 nan 8.230 nan 0.000 0.420 26 M N 2.604 122.310 119.600 0.178 0.000 2.113 26 M HA 0.349 5.168 4.480 0.566 0.000 0.352 26 M C -1.868 174.588 176.300 0.260 0.000 1.170 26 M CA -0.385 55.031 55.300 0.194 0.000 1.053 26 M CB 0.776 33.444 32.600 0.113 0.000 1.601 26 M HN 0.534 nan 8.290 nan 0.000 0.459 27 Y N 4.848 125.262 120.300 0.190 0.000 2.406 27 Y HA 0.325 5.215 4.550 0.568 0.000 0.340 27 Y C -0.163 175.840 175.900 0.171 0.000 0.975 27 Y CA -0.718 57.509 58.100 0.211 0.000 1.056 27 Y CB 1.189 39.898 38.460 0.414 0.000 1.210 27 Y HN 0.836 nan 8.280 nan 0.000 0.448 28 K N 4.588 124.674 120.400 -0.523 0.000 3.012 28 K HA -0.250 4.410 4.320 0.566 0.000 0.259 28 K C 0.863 177.385 176.600 -0.130 0.000 0.989 28 K CA 1.149 57.205 56.287 -0.386 0.000 0.728 28 K CB -1.639 30.556 32.500 -0.509 0.000 1.260 28 K HN 1.398 nan 8.250 nan 0.000 0.480 29 G N -0.698 108.074 108.800 -0.046 0.000 2.159 29 G HA2 -0.290 4.009 3.960 0.566 0.000 0.256 29 G HA3 -0.290 4.009 3.960 0.566 0.000 0.256 29 G C -0.299 174.623 174.900 0.037 0.000 0.977 29 G CA 0.427 45.528 45.100 0.002 0.000 0.652 29 G HN 0.277 nan 8.290 nan 0.000 0.531 30 Q N 0.236 120.081 119.800 0.075 0.000 2.356 30 Q HA 0.463 5.142 4.340 0.566 0.000 0.270 30 Q C -2.672 173.413 176.000 0.142 0.000 1.058 30 Q CA -2.038 53.821 55.803 0.093 0.000 0.802 30 Q CB 2.789 31.580 28.738 0.089 0.000 1.303 30 Q HN 0.274 nan 8.270 nan 0.000 0.444 31 P HA 0.210 nan 4.420 nan 0.000 0.271 31 P C -0.703 176.674 177.300 0.128 0.000 1.216 31 P CA 0.170 63.344 63.100 0.123 0.000 0.771 31 P CB 0.700 32.448 31.700 0.080 0.000 0.864 32 M N 1.124 120.824 119.600 0.167 0.000 2.421 32 M HA 0.213 5.032 4.480 0.566 0.000 0.287 32 M C -0.325 176.035 176.300 0.100 0.000 1.183 32 M CA -0.421 54.928 55.300 0.082 0.000 0.916 32 M CB 2.683 35.287 32.600 0.007 0.000 1.701 32 M HN 0.079 nan 8.290 nan 0.000 0.470 33 T N 2.509 117.063 114.554 -0.001 0.000 2.814 33 T HA 0.443 5.132 4.350 0.566 0.000 0.297 33 T C -0.905 173.734 174.700 -0.100 0.000 0.956 33 T CA 0.314 62.426 62.100 0.020 0.000 1.123 33 T CB -0.060 68.804 68.868 -0.006 0.000 0.902 33 T HN 0.221 nan 8.240 nan 0.000 0.528 34 F N 2.546 122.499 119.950 0.005 0.000 2.436 34 F HA 0.565 5.436 4.527 0.573 0.000 0.340 34 F C 0.528 176.313 175.800 -0.025 0.000 1.113 34 F CA -1.087 56.903 58.000 -0.017 0.000 1.022 34 F CB 1.448 40.419 39.000 -0.047 0.000 1.128 34 F HN 0.271 nan 8.300 nan 0.000 0.466 35 R N 3.407 123.965 120.500 0.096 0.000 2.338 35 R HA 0.368 5.048 4.340 0.566 0.000 0.317 35 R C -1.030 175.295 176.300 0.043 0.000 0.968 35 R CA -0.749 55.379 56.100 0.048 0.000 0.849 35 R CB 0.746 31.041 30.300 -0.008 0.000 1.128 35 R HN 0.512 nan 8.270 nan 0.000 0.448 36 K N 4.332 124.751 120.400 0.032 0.000 2.416 36 K HA 0.129 4.789 4.320 0.566 0.000 0.283 36 K C -0.176 176.413 176.600 -0.018 0.000 1.037 36 K CA -0.054 56.236 56.287 0.005 0.000 0.995 36 K CB 0.501 33.020 32.500 0.031 0.000 0.938 36 K HN 0.483 nan 8.250 nan 0.000 0.475 37 L N 4.814 125.963 121.223 -0.123 0.000 2.490 37 L HA -0.061 4.618 4.340 0.566 0.000 0.274 37 L C 1.076 177.972 176.870 0.044 0.000 1.201 37 L CA 0.352 55.112 54.840 -0.133 0.000 0.869 37 L CB 0.065 41.789 42.059 -0.557 0.000 1.123 37 L HN 0.791 nan 8.230 nan 0.000 0.484 38 L N 1.548 122.847 121.223 0.126 0.000 4.950 38 L HA -0.177 4.502 4.340 0.566 0.000 0.413 38 L C -0.238 176.726 176.870 0.157 0.000 1.020 38 L CA 0.250 55.193 54.840 0.171 0.000 1.239 38 L CB -1.920 40.279 42.059 0.233 0.000 2.004 38 L HN 0.572 nan 8.230 nan 0.000 0.658 39 V N -4.574 115.434 119.914 0.157 0.000 3.102 39 V HA 0.943 5.403 4.120 0.566 0.000 0.312 39 V C -0.886 175.311 176.094 0.171 0.000 1.135 39 V CA -0.627 61.754 62.300 0.135 0.000 1.022 39 V CB 2.844 34.724 31.823 0.095 0.000 1.056 39 V HN 0.099 nan 8.190 nan 0.000 0.436 40 D N 1.544 122.020 120.400 0.127 0.000 2.686 40 D HA 0.576 5.555 4.640 0.566 0.000 0.249 40 D C -0.234 176.097 176.300 0.051 0.000 1.260 40 D CA 0.133 54.212 54.000 0.130 0.000 0.910 40 D CB 1.983 42.885 40.800 0.170 0.000 1.323 40 D HN 1.143 nan 8.370 nan 0.000 0.561 41 T N 1.099 115.679 114.554 0.042 0.000 2.909 41 T HA 0.698 5.387 4.350 0.566 0.000 0.286 41 T C -2.420 172.285 174.700 0.009 0.000 1.002 41 T CA -1.894 60.209 62.100 0.005 0.000 1.074 41 T CB 1.384 70.260 68.868 0.014 0.000 0.984 41 T HN 0.060 nan 8.240 nan 0.000 0.495 42 P HA 0.127 nan 4.420 nan 0.000 0.266 42 P C 0.370 177.675 177.300 0.007 0.000 1.195 42 P CA -0.116 62.977 63.100 -0.011 0.000 0.768 42 P CB 0.405 32.090 31.700 -0.025 0.000 0.838 51 N N 1.225 120.019 118.700 0.156 0.000 2.412 51 N HA 0.039 5.118 4.740 0.566 0.000 0.184 51 N C -0.058 175.436 175.510 -0.027 0.000 1.101 51 N CA 0.250 53.348 53.050 0.079 0.000 0.881 51 N CB -0.214 38.335 38.487 0.104 0.000 0.969 51 N HN 0.460 nan 8.380 nan 0.000 0.459 52 E N 0.964 121.137 120.200 -0.046 0.000 2.342 52 E HA 0.149 4.838 4.350 0.566 0.000 0.257 52 E C -0.420 176.099 176.600 -0.136 0.000 1.150 52 E CA -0.655 55.703 56.400 -0.069 0.000 0.926 52 E CB 1.198 30.874 29.700 -0.039 0.000 1.074 52 E HN 0.031 nan 8.360 nan 0.000 0.449 53 K N 0.741 121.054 120.400 -0.145 0.000 2.401 53 K HA -0.054 4.605 4.320 0.566 0.000 0.278 53 K C -0.806 175.678 176.600 -0.193 0.000 1.018 53 K CA 0.199 56.327 56.287 -0.266 0.000 0.981 53 K CB 0.089 32.420 32.500 -0.282 0.000 0.933 53 K HN 0.519 nan 8.250 nan 0.000 0.477 54 Y N 0.246 120.448 120.300 -0.163 0.000 4.851 54 Y HA -0.303 4.587 4.550 0.568 0.000 0.235 54 Y C 1.375 177.164 175.900 -0.184 0.000 0.998 54 Y CA 1.018 59.016 58.100 -0.171 0.000 1.980 54 Y CB -2.100 36.255 38.460 -0.176 0.000 1.561 54 Y HN 0.909 nan 8.280 nan 0.000 0.585 55 G N -0.229 108.492 108.800 -0.131 0.000 2.433 55 G HA2 -0.163 4.136 3.960 0.566 0.000 0.216 55 G HA3 -0.163 4.136 3.960 0.566 0.000 0.216 55 G C -0.492 174.233 174.900 -0.291 0.000 1.186 55 G CA 1.492 46.487 45.100 -0.176 0.000 0.779 55 G HN 0.401 nan 8.290 nan 0.000 0.543 56 P HA 0.009 nan 4.420 nan 0.000 0.217 56 P C 1.437 178.650 177.300 -0.145 0.000 1.150 56 P CA 1.187 63.951 63.100 -0.561 0.000 0.832 56 P CB 0.088 31.389 31.700 -0.666 0.000 0.787 57 E N -0.302 119.849 120.200 -0.082 0.000 2.106 57 E HA -0.111 4.579 4.350 0.566 0.000 0.192 57 E C 2.121 178.763 176.600 0.070 0.000 0.984 57 E CA 1.420 57.839 56.400 0.031 0.000 0.806 57 E CB -1.145 28.607 29.700 0.087 0.000 0.750 57 E HN 0.120 nan 8.360 nan 0.000 0.458 58 A N 0.460 123.299 122.820 0.032 0.000 1.877 58 A HA -0.204 4.456 4.320 0.566 0.000 0.216 58 A C 2.335 179.995 177.584 0.127 0.000 1.186 58 A CA 1.923 53.989 52.037 0.050 0.000 0.620 58 A CB -0.742 18.260 19.000 0.002 0.000 0.822 58 A HN 0.221 nan 8.150 nan 0.000 0.443 59 S N 0.121 115.883 115.700 0.103 0.000 2.383 59 S HA -0.075 4.735 4.470 0.566 0.000 0.229 59 S C 2.245 176.929 174.600 0.140 0.000 1.030 59 S CA 1.244 59.527 58.200 0.138 0.000 1.002 59 S CB -0.491 62.822 63.200 0.189 0.000 0.829 59 S HN 0.809 nan 8.310 nan 0.000 0.467 60 A N 0.788 123.690 122.820 0.136 0.000 1.930 60 A HA -0.008 4.651 4.320 0.566 0.000 0.217 60 A C 1.876 179.536 177.584 0.126 0.000 1.175 60 A CA 1.153 53.261 52.037 0.118 0.000 0.627 60 A CB -0.751 18.311 19.000 0.103 0.000 0.815 60 A HN 0.497 nan 8.150 nan 0.000 0.443 61 F N 0.438 120.400 119.950 0.019 0.000 2.084 61 F HA -0.120 4.740 4.527 0.556 0.000 0.296 61 F C 2.637 178.443 175.800 0.011 0.000 1.111 61 F CA 2.273 60.279 58.000 0.011 0.000 1.224 61 F CB -0.574 38.428 39.000 0.004 0.000 0.991 61 F HN 0.208 nan 8.300 nan 0.000 0.471 62 T N 0.032 114.726 114.554 0.233 0.000 2.708 62 T HA -0.241 4.448 4.350 0.566 0.000 0.266 62 T C 2.177 176.876 174.700 -0.001 0.000 1.037 62 T CA 1.880 64.041 62.100 0.101 0.000 1.146 62 T CB -0.438 68.520 68.868 0.150 0.000 0.865 62 T HN 0.324 nan 8.240 nan 0.000 0.435 63 K N 0.425 120.842 120.400 0.028 0.000 2.044 63 K HA -0.188 4.471 4.320 0.566 0.000 0.210 63 K C 2.414 178.994 176.600 -0.033 0.000 1.049 63 K CA 1.748 58.041 56.287 0.010 0.000 0.927 63 K CB -0.210 32.312 32.500 0.035 0.000 0.713 63 K HN 0.290 nan 8.250 nan 0.000 0.443 64 K N 0.410 120.769 120.400 -0.068 0.000 2.025 64 K HA -0.150 4.509 4.320 0.566 0.000 0.207 64 K C 2.281 178.796 176.600 -0.141 0.000 1.049 64 K CA 1.570 57.797 56.287 -0.101 0.000 0.933 64 K CB -0.117 32.307 32.500 -0.127 0.000 0.714 64 K HN 0.183 nan 8.250 nan 0.000 0.438 65 M N 0.768 120.233 119.600 -0.225 0.000 2.080 65 M HA -0.170 4.649 4.480 0.566 0.000 0.260 65 M C 1.953 178.186 176.300 -0.111 0.000 1.068 65 M CA 1.877 57.044 55.300 -0.221 0.000 1.109 65 M CB 0.069 32.481 32.600 -0.314 0.000 1.342 65 M HN 0.176 nan 8.290 nan 0.000 0.405 66 V N -3.151 116.717 119.914 -0.076 0.000 2.649 66 V HA -0.069 4.390 4.120 0.566 0.000 0.248 66 V C 1.629 177.704 176.094 -0.031 0.000 1.054 66 V CA 1.520 63.796 62.300 -0.041 0.000 1.073 66 V CB -1.017 30.792 31.823 -0.023 0.000 0.699 66 V HN 0.475 nan 8.190 nan 0.000 0.463 67 E N 1.336 121.516 120.200 -0.032 0.000 2.106 67 E HA -0.147 4.542 4.350 0.566 0.000 0.192 67 E C 1.891 178.476 176.600 -0.025 0.000 0.984 67 E CA 1.548 57.934 56.400 -0.022 0.000 0.806 67 E CB -0.146 29.544 29.700 -0.017 0.000 0.750 67 E HN 0.645 nan 8.360 nan 0.000 0.458 68 N N 0.494 119.171 118.700 -0.039 0.000 2.416 68 N HA 0.014 5.094 4.740 0.566 0.000 0.177 68 N C 0.001 175.494 175.510 -0.029 0.000 1.036 68 N CA 0.468 53.497 53.050 -0.036 0.000 0.901 68 N CB -0.013 38.444 38.487 -0.049 0.000 0.976 68 N HN 0.031 nan 8.380 nan 0.000 0.444 69 A N 0.712 123.515 122.820 -0.029 0.000 2.511 69 A HA 0.115 4.774 4.320 0.566 0.000 0.242 69 A C 1.117 178.695 177.584 -0.010 0.000 1.069 69 A CA -0.022 52.004 52.037 -0.019 0.000 0.763 69 A CB 0.426 19.417 19.000 -0.015 0.000 1.001 69 A HN -0.003 nan 8.150 nan 0.000 0.498 70 K N 0.375 120.771 120.400 -0.006 0.000 2.167 70 K HA 0.022 4.681 4.320 0.566 0.000 0.203 70 K C 0.688 177.288 176.600 0.000 0.000 1.052 70 K CA 1.502 57.787 56.287 -0.003 0.000 0.956 70 K CB 0.105 32.603 32.500 -0.003 0.000 0.735 70 K HN 0.681 nan 8.250 nan 0.000 0.451 71 K N 0.721 121.122 120.400 0.002 0.000 2.507 71 K HA 0.244 4.904 4.320 0.566 0.000 0.252 71 K C -1.294 175.313 176.600 0.012 0.000 0.943 71 K CA -0.460 55.831 56.287 0.006 0.000 0.808 71 K CB 0.896 33.399 32.500 0.005 0.000 1.142 71 K HN -0.206 nan 8.250 nan 0.000 0.426 72 I N 3.440 124.014 120.570 0.008 0.000 2.392 72 I HA 0.354 4.863 4.170 0.566 0.000 0.295 72 I C -0.146 175.975 176.117 0.007 0.000 0.985 72 I CA -0.416 60.887 61.300 0.005 0.000 1.221 72 I CB 1.519 39.508 38.000 -0.020 0.000 1.366 72 I HN 0.779 nan 8.210 nan 0.000 0.467 73 E N 4.132 124.348 120.200 0.027 0.000 2.317 73 E HA 0.611 5.301 4.350 0.566 0.000 0.270 73 E C -1.161 175.441 176.600 0.003 0.000 0.885 73 E CA -0.810 55.605 56.400 0.025 0.000 0.760 73 E CB 3.242 32.959 29.700 0.028 0.000 1.227 73 E HN 0.412 nan 8.360 nan 0.000 0.434 74 V N -1.013 118.848 119.914 -0.089 0.000 2.715 74 V HA 0.645 5.105 4.120 0.566 0.000 0.310 74 V C -0.584 175.420 176.094 -0.150 0.000 1.054 74 V CA -0.646 61.499 62.300 -0.259 0.000 0.928 74 V CB 1.773 33.161 31.823 -0.725 0.000 1.007 74 V HN 0.800 nan 8.190 nan 0.000 0.437 75 E N 3.110 123.252 120.200 -0.097 0.000 2.255 75 E HA 0.494 5.184 4.350 0.566 0.000 0.256 75 E C -1.615 174.966 176.600 -0.032 0.000 0.887 75 E CA -0.644 55.796 56.400 0.067 0.000 0.782 75 E CB 1.405 31.347 29.700 0.403 0.000 1.214 75 E HN 0.690 nan 8.360 nan 0.000 0.417 76 F N 2.226 122.267 119.950 0.151 0.000 2.382 76 F HA 0.197 5.075 4.527 0.584 0.000 0.331 76 F C 1.316 177.173 175.800 0.095 0.000 1.121 76 F CA -0.098 57.950 58.000 0.080 0.000 1.183 76 F CB 0.744 39.775 39.000 0.051 0.000 1.207 76 F HN 0.479 nan 8.300 nan 0.000 0.555 77 D N 0.669 121.220 120.400 0.251 0.000 2.507 77 D HA 0.177 5.157 4.640 0.566 0.000 0.280 77 D C 0.878 177.249 176.300 0.119 0.000 1.219 77 D CA -0.171 53.941 54.000 0.186 0.000 1.085 77 D CB 1.031 41.928 40.800 0.162 0.000 1.134 77 D HN 0.318 nan 8.370 nan 0.000 0.583 78 K N -0.630 119.814 120.400 0.073 0.000 2.296 78 K HA 0.166 4.825 4.320 0.566 0.000 0.200 78 K C 1.022 177.641 176.600 0.033 0.000 1.048 78 K CA 0.376 56.688 56.287 0.042 0.000 0.966 78 K CB -0.104 32.414 32.500 0.029 0.000 0.754 78 K HN 0.326 nan 8.250 nan 0.000 0.466 79 G N -0.146 108.677 108.800 0.038 0.000 2.945 79 G HA2 0.031 4.331 3.960 0.566 0.000 0.156 79 G HA3 0.031 4.331 3.960 0.566 0.000 0.156 79 G C -0.930 173.966 174.900 -0.006 0.000 1.375 79 G CA -0.488 44.620 45.100 0.014 0.000 1.039 79 G HN 0.169 nan 8.290 nan 0.000 0.586 80 Q N -0.168 119.613 119.800 -0.030 0.000 2.286 80 Q HA 0.095 4.775 4.340 0.566 0.000 0.290 80 Q C 0.961 176.939 176.000 -0.036 0.000 1.049 80 Q CA 0.274 56.041 55.803 -0.060 0.000 0.923 80 Q CB 0.476 29.155 28.738 -0.098 0.000 1.183 80 Q HN 0.470 nan 8.270 nan 0.000 0.383 81 R N 1.536 121.988 120.500 -0.080 0.000 2.308 81 R HA 0.097 4.777 4.340 0.566 0.000 0.202 81 R C 0.016 176.285 176.300 -0.052 0.000 0.898 81 R CA 0.821 56.870 56.100 -0.085 0.000 1.046 81 R CB 0.718 30.763 30.300 -0.426 0.000 1.026 81 R HN 0.713 nan 8.270 nan 0.000 0.512 82 T N -0.682 113.818 114.554 -0.089 0.000 2.912 82 T HA 0.280 4.970 4.350 0.566 0.000 0.299 82 T C -0.645 173.998 174.700 -0.096 0.000 1.052 82 T CA -1.188 60.855 62.100 -0.095 0.000 0.996 82 T CB 2.418 71.221 68.868 -0.107 0.000 1.070 82 T HN -0.017 nan 8.240 nan 0.000 0.465 83 D N 1.042 121.390 120.400 -0.087 0.000 2.511 83 D HA 0.220 5.200 4.640 0.566 0.000 0.276 83 D C 1.288 177.503 176.300 -0.141 0.000 1.220 83 D CA -0.976 52.961 54.000 -0.106 0.000 1.077 83 D CB 0.683 41.447 40.800 -0.061 0.000 1.126 83 D HN 0.716 nan 8.370 nan 0.000 0.583 84 K N -1.064 119.191 120.400 -0.243 0.000 2.439 84 K HA -0.102 4.558 4.320 0.566 0.000 0.197 84 K C 0.783 177.138 176.600 -0.408 0.000 1.041 84 K CA 0.793 56.872 56.287 -0.347 0.000 0.970 84 K CB -0.475 31.757 32.500 -0.448 0.000 0.773 84 K HN 0.434 nan 8.250 nan 0.000 0.479 85 Y N 0.782 121.040 120.300 -0.070 0.000 2.468 85 Y HA 0.246 5.134 4.550 0.564 0.000 0.268 85 Y C 1.348 177.208 175.900 -0.067 0.000 1.177 85 Y CA 0.103 58.167 58.100 -0.060 0.000 1.265 85 Y CB 0.726 39.151 38.460 -0.057 0.000 1.103 85 Y HN 0.333 nan 8.280 nan 0.000 0.522 86 G N 1.056 109.862 108.800 0.010 0.000 2.155 86 G HA2 -0.317 3.983 3.960 0.566 0.000 0.257 86 G HA3 -0.317 3.983 3.960 0.566 0.000 0.257 86 G C 0.212 175.077 174.900 -0.059 0.000 0.983 86 G CA -0.323 44.759 45.100 -0.030 0.000 0.676 86 G HN 0.356 nan 8.290 nan 0.000 0.528 87 R N 0.475 120.951 120.500 -0.039 0.000 2.389 87 R HA 0.465 5.144 4.340 0.566 0.000 0.295 87 R C 1.191 177.368 176.300 -0.205 0.000 1.075 87 R CA 0.124 56.155 56.100 -0.115 0.000 1.005 87 R CB 0.731 31.003 30.300 -0.046 0.000 0.987 87 R HN 0.292 nan 8.270 nan 0.000 0.452 88 G N 2.959 111.477 108.800 -0.469 0.000 2.432 88 G HA2 0.212 4.511 3.960 0.566 0.000 0.239 88 G HA3 0.212 4.511 3.960 0.566 0.000 0.239 88 G C -0.284 174.519 174.900 -0.162 0.000 1.291 88 G CA -0.494 44.294 45.100 -0.520 0.000 0.863 88 G HN 0.376 nan 8.290 nan 0.000 0.560 89 L N 1.637 122.901 121.223 0.069 0.000 2.325 89 L HA 0.707 5.387 4.340 0.566 0.000 0.281 89 L C 0.291 177.209 176.870 0.080 0.000 1.004 89 L CA -0.502 54.378 54.840 0.066 0.000 0.823 89 L CB 1.548 43.620 42.059 0.023 0.000 1.236 89 L HN 0.743 nan 8.230 nan 0.000 0.415 90 A N 2.575 125.348 122.820 -0.077 0.000 2.608 90 A HA 0.686 5.345 4.320 0.566 0.000 0.292 90 A C -1.878 175.507 177.584 -0.331 0.000 1.066 90 A CA -0.580 51.290 52.037 -0.278 0.000 0.676 90 A CB 0.947 19.702 19.000 -0.409 0.000 1.277 90 A HN 0.454 nan 8.150 nan 0.000 0.413 91 Y N 1.156 121.438 120.300 -0.031 0.000 2.319 91 Y HA 0.525 5.465 4.550 0.650 0.000 0.328 91 Y C 0.525 176.330 175.900 -0.158 0.000 1.133 91 Y CA -0.506 57.553 58.100 -0.069 0.000 1.265 91 Y CB 0.686 39.166 38.460 0.033 0.000 1.218 91 Y HN 0.345 nan 8.280 nan 0.000 0.508 92 I N 4.155 124.650 120.570 -0.125 0.000 2.377 92 I HA 0.261 4.771 4.170 0.566 0.000 0.293 92 I C -0.882 175.091 176.117 -0.240 0.000 0.987 92 I CA -1.468 59.749 61.300 -0.138 0.000 1.185 92 I CB 0.744 38.676 38.000 -0.114 0.000 1.341 92 I HN 0.574 nan 8.210 nan 0.000 0.455 93 Y N 3.506 123.783 120.300 -0.037 0.000 2.376 93 Y HA 0.639 5.064 4.550 -0.207 0.000 0.340 93 Y C 0.309 176.188 175.900 -0.035 0.000 0.965 93 Y CA -0.911 57.175 58.100 -0.024 0.000 1.078 93 Y CB 2.180 40.629 38.460 -0.020 0.000 1.193 93 Y HN 0.643 nan 8.280 nan 0.000 0.452 94 A N 2.664 125.544 122.820 0.099 0.000 2.277 94 A HA 0.496 5.155 4.320 0.566 0.000 0.318 94 A C -0.551 177.062 177.584 0.048 0.000 1.339 94 A CA -0.679 51.382 52.037 0.041 0.000 0.875 94 A CB -0.041 18.953 19.000 -0.009 0.000 1.158 94 A HN 0.895 nan 8.150 nan 0.000 0.514 95 D N 2.118 122.543 120.400 0.041 0.000 2.697 95 D HA -0.205 4.775 4.640 0.566 0.000 0.238 95 D C 1.269 177.596 176.300 0.046 0.000 1.152 95 D CA 2.476 56.493 54.000 0.029 0.000 0.666 95 D CB -1.179 39.627 40.800 0.011 0.000 1.037 95 D HN 1.821 nan 8.370 nan 0.000 0.423 96 G N -0.450 108.395 108.800 0.075 0.000 2.220 96 G HA2 -0.391 3.908 3.960 0.566 0.000 0.269 96 G HA3 -0.391 3.908 3.960 0.566 0.000 0.269 96 G C 0.379 175.405 174.900 0.209 0.000 0.977 96 G CA 0.832 45.982 45.100 0.084 0.000 0.634 96 G HN 0.493 nan 8.290 nan 0.000 0.539 97 K N 0.511 121.015 120.400 0.174 0.000 2.248 97 K HA 0.471 5.130 4.320 0.566 0.000 0.281 97 K C 0.576 177.227 176.600 0.084 0.000 1.054 97 K CA -0.621 55.745 56.287 0.131 0.000 0.903 97 K CB 1.053 33.585 32.500 0.053 0.000 1.077 97 K HN 0.244 nan 8.250 nan 0.000 0.474 98 M N 4.395 123.970 119.600 -0.042 0.000 2.268 98 M HA -0.048 4.772 4.480 0.566 0.000 0.349 98 M C 0.823 177.005 176.300 -0.196 0.000 1.485 98 M CA 0.031 55.059 55.300 -0.454 0.000 1.094 98 M CB 0.794 33.044 32.600 -0.584 0.000 1.843 98 M HN 0.497 nan 8.290 nan 0.000 0.460 99 V N 4.914 124.727 119.914 -0.169 0.000 2.358 99 V HA -0.284 4.175 4.120 0.566 0.000 0.246 99 V C 1.649 177.757 176.094 0.024 0.000 1.047 99 V CA 2.051 64.342 62.300 -0.016 0.000 1.035 99 V CB -0.953 30.866 31.823 -0.007 0.000 0.658 99 V HN 0.821 nan 8.190 nan 0.000 0.452 100 N N 0.551 119.235 118.700 -0.027 0.000 2.061 100 N HA -0.232 4.847 4.740 0.566 0.000 0.193 100 N C 1.857 177.383 175.510 0.026 0.000 1.030 100 N CA 1.829 54.898 53.050 0.031 0.000 0.856 100 N CB -0.342 38.203 38.487 0.096 0.000 1.023 100 N HN 0.667 nan 8.380 nan 0.000 0.424 101 E N 0.158 120.347 120.200 -0.018 0.000 2.072 101 E HA -0.013 4.676 4.350 0.566 0.000 0.190 101 E C 1.770 178.376 176.600 0.011 0.000 0.982 101 E CA 0.838 57.228 56.400 -0.018 0.000 0.803 101 E CB -0.059 29.599 29.700 -0.070 0.000 0.755 101 E HN 0.377 nan 8.360 nan 0.000 0.453 102 A N 0.956 123.807 122.820 0.052 0.000 1.969 102 A HA -0.088 4.571 4.320 0.566 0.000 0.218 102 A C 2.143 179.747 177.584 0.032 0.000 1.169 102 A CA 0.707 52.822 52.037 0.131 0.000 0.635 102 A CB -0.486 18.681 19.000 0.278 0.000 0.810 102 A HN 0.280 nan 8.150 nan 0.000 0.445 103 L N -0.636 120.594 121.223 0.010 0.000 1.994 103 L HA -0.179 4.500 4.340 0.566 0.000 0.208 103 L C 2.574 179.338 176.870 -0.176 0.000 1.071 103 L CA 1.326 56.041 54.840 -0.207 0.000 0.745 103 L CB -0.531 41.490 42.059 -0.062 0.000 0.892 103 L HN 0.250 nan 8.230 nan 0.000 0.431 104 V N -0.295 119.587 119.914 -0.053 0.000 2.287 104 V HA -0.299 4.160 4.120 0.566 0.000 0.248 104 V C 2.615 178.711 176.094 0.003 0.000 1.053 104 V CA 1.923 64.224 62.300 0.003 0.000 1.027 104 V CB -0.655 31.194 31.823 0.043 0.000 0.646 104 V HN 0.422 nan 8.190 nan 0.000 0.447 105 R N 0.318 120.807 120.500 -0.019 0.000 2.159 105 R HA -0.146 4.533 4.340 0.566 0.000 0.237 105 R C 1.951 178.230 176.300 -0.034 0.000 1.131 105 R CA 1.424 57.517 56.100 -0.011 0.000 0.982 105 R CB -0.339 29.960 30.300 -0.001 0.000 0.868 105 R HN 0.433 nan 8.270 nan 0.000 0.453 106 Q N -0.973 118.752 119.800 -0.124 0.000 2.319 106 Q HA 0.252 4.931 4.340 0.566 0.000 0.202 106 Q C 0.564 176.446 176.000 -0.197 0.000 0.896 106 Q CA 0.685 56.370 55.803 -0.197 0.000 0.942 106 Q CB 0.775 29.241 28.738 -0.453 0.000 1.083 106 Q HN 0.532 nan 8.270 nan 0.000 0.510 107 G N 1.203 109.940 108.800 -0.106 0.000 2.160 107 G HA2 -0.262 4.037 3.960 0.566 0.000 0.251 107 G HA3 -0.262 4.037 3.960 0.566 0.000 0.251 107 G C 0.536 175.201 174.900 -0.393 0.000 1.008 107 G CA 0.530 45.531 45.100 -0.165 0.000 0.724 107 G HN 0.419 nan 8.290 nan 0.000 0.514 108 L N -0.686 120.335 121.223 -0.336 0.000 2.693 108 L HA 0.653 5.333 4.340 0.566 0.000 0.235 108 L C 1.178 177.917 176.870 -0.218 0.000 1.127 108 L CA 0.653 55.298 54.840 -0.325 0.000 0.914 108 L CB 0.289 42.121 42.059 -0.377 0.000 1.193 108 L HN 0.581 nan 8.230 nan 0.000 0.502 109 A N -0.262 122.451 122.820 -0.179 0.000 2.609 109 A HA 0.683 5.342 4.320 0.566 0.000 0.291 109 A C -1.180 176.376 177.584 -0.046 0.000 1.096 109 A CA -0.677 51.303 52.037 -0.095 0.000 0.684 109 A CB 1.562 20.542 19.000 -0.034 0.000 1.282 109 A HN -0.021 nan 8.150 nan 0.000 0.412 110 K N 0.370 120.764 120.400 -0.009 0.000 2.156 110 K HA 0.612 5.271 4.320 0.566 0.000 0.250 110 K C -0.772 175.881 176.600 0.089 0.000 0.955 110 K CA -0.816 55.522 56.287 0.085 0.000 0.855 110 K CB 2.139 34.673 32.500 0.056 0.000 1.101 110 K HN 0.406 nan 8.250 nan 0.000 0.434 111 V N 1.844 121.823 119.914 0.109 0.000 2.572 111 V HA 0.370 4.829 4.120 0.566 0.000 0.291 111 V C 0.040 176.155 176.094 0.036 0.000 1.039 111 V CA 0.268 62.615 62.300 0.078 0.000 1.055 111 V CB 0.652 32.516 31.823 0.068 0.000 0.969 111 V HN 0.958 nan 8.190 nan 0.000 0.482 112 A N 3.711 126.548 122.820 0.029 0.000 2.601 112 A HA 0.690 5.349 4.320 0.566 0.000 0.291 112 A C -0.949 176.623 177.584 -0.020 0.000 1.075 112 A CA -0.713 51.275 52.037 -0.082 0.000 0.671 112 A CB 0.552 19.494 19.000 -0.097 0.000 1.277 112 A HN 0.949 nan 8.150 nan 0.000 0.417 113 Y N -1.559 118.652 120.300 -0.147 0.000 3.125 113 Y HA -0.169 4.718 4.550 0.562 0.000 0.200 113 Y C 0.266 175.954 175.900 -0.353 0.000 1.373 113 Y CA 0.727 58.636 58.100 -0.319 0.000 1.180 113 Y CB -1.997 36.448 38.460 -0.026 0.000 1.381 113 Y HN 0.560 nan 8.280 nan 0.000 0.501 114 V N 1.641 121.410 119.914 -0.243 0.000 2.322 114 V HA 0.168 4.627 4.120 0.566 0.000 0.258 114 V C 0.226 176.236 176.094 -0.140 0.000 1.074 114 V CA -0.523 61.720 62.300 -0.096 0.000 0.909 114 V CB -0.503 31.294 31.823 -0.043 0.000 1.090 114 V HN 0.208 nan 8.190 nan 0.000 0.486 115 Y N 2.347 122.698 120.300 0.086 0.000 2.352 115 Y HA 0.383 5.270 4.550 0.562 0.000 0.326 115 Y C 0.786 176.716 175.900 0.051 0.000 1.166 115 Y CA -0.873 57.266 58.100 0.065 0.000 1.182 115 Y CB 0.905 39.404 38.460 0.065 0.000 1.216 115 Y HN 0.364 nan 8.280 nan 0.000 0.474 116 K N 1.058 121.578 120.400 0.200 0.000 2.489 116 K HA 0.109 4.769 4.320 0.566 0.000 0.278 116 K C 0.997 177.661 176.600 0.107 0.000 1.000 116 K CA 1.281 57.639 56.287 0.119 0.000 1.012 116 K CB -0.021 32.533 32.500 0.089 0.000 0.903 116 K HN 1.054 nan 8.250 nan 0.000 0.485 117 G N 3.154 112.003 108.800 0.081 0.000 2.184 117 G HA2 -0.251 4.048 3.960 0.566 0.000 0.264 117 G HA3 -0.251 4.048 3.960 0.566 0.000 0.264 117 G C 0.246 175.190 174.900 0.074 0.000 0.975 117 G CA 0.373 45.511 45.100 0.064 0.000 0.642 117 G HN 0.674 nan 8.290 nan 0.000 0.536 118 N N 1.043 119.807 118.700 0.107 0.000 2.599 118 N HA 0.273 5.353 4.740 0.566 0.000 0.309 118 N C 0.319 175.920 175.510 0.151 0.000 1.743 118 N CA 0.184 53.303 53.050 0.116 0.000 0.918 118 N CB 0.169 38.724 38.487 0.114 0.000 1.339 118 N HN 0.611 nan 8.380 nan 0.000 0.493 119 N N -1.683 117.102 118.700 0.141 0.000 2.471 119 N HA 0.045 5.124 4.740 0.566 0.000 0.270 119 N C 0.198 175.776 175.510 0.113 0.000 1.490 119 N CA -0.212 52.932 53.050 0.157 0.000 0.850 119 N CB -0.325 38.233 38.487 0.119 0.000 1.411 119 N HN -0.220 nan 8.380 nan 0.000 0.488 120 T N -0.167 114.424 114.554 0.061 0.000 2.759 120 T HA -0.109 4.580 4.350 0.566 0.000 0.269 120 T C 0.619 175.251 174.700 -0.114 0.000 1.042 120 T CA 1.315 63.359 62.100 -0.093 0.000 1.140 120 T CB -0.252 68.465 68.868 -0.253 0.000 0.864 120 T HN 0.418 nan 8.240 nan 0.000 0.455 121 H N 0.461 119.533 119.070 0.003 0.000 2.519 121 H HA 0.312 5.280 4.556 0.688 0.000 0.289 121 H C 1.824 177.161 175.328 0.014 0.000 1.040 121 H CA -0.194 55.794 56.048 -0.099 0.000 1.165 121 H CB -0.103 29.425 29.762 -0.390 0.000 1.462 121 H HN 0.569 nan 8.280 nan 0.000 0.555 122 E N 0.979 121.271 120.200 0.154 0.000 2.033 122 E HA -0.213 4.476 4.350 0.566 0.000 0.199 122 E C 1.431 178.077 176.600 0.076 0.000 1.011 122 E CA 1.173 57.642 56.400 0.116 0.000 0.815 122 E CB 0.435 30.186 29.700 0.084 0.000 0.755 122 E HN 0.211 nan 8.360 nan 0.000 0.451 123 Q N 0.353 120.189 119.800 0.060 0.000 2.084 123 Q HA -0.163 4.517 4.340 0.566 0.000 0.202 123 Q C 2.382 178.397 176.000 0.025 0.000 0.978 123 Q CA 0.985 56.808 55.803 0.034 0.000 0.844 123 Q CB -0.566 28.188 28.738 0.027 0.000 0.898 123 Q HN 0.353 nan 8.270 nan 0.000 0.426 124 L N 0.369 121.612 121.223 0.032 0.000 2.042 124 L HA -0.172 4.508 4.340 0.566 0.000 0.210 124 L C 2.079 178.948 176.870 -0.002 0.000 1.076 124 L CA 1.523 56.363 54.840 -0.001 0.000 0.749 124 L CB -0.430 41.606 42.059 -0.039 0.000 0.893 124 L HN 0.154 nan 8.230 nan 0.000 0.432 125 L N -1.214 120.024 121.223 0.025 0.000 2.156 125 L HA -0.116 4.563 4.340 0.566 0.000 0.208 125 L C 2.726 179.611 176.870 0.025 0.000 1.095 125 L CA 0.900 55.759 54.840 0.032 0.000 0.770 125 L CB -0.656 41.446 42.059 0.072 0.000 0.914 125 L HN 0.245 nan 8.230 nan 0.000 0.439 126 R N 0.473 120.985 120.500 0.020 0.000 2.092 126 R HA -0.175 4.505 4.340 0.566 0.000 0.231 126 R C 2.309 178.593 176.300 -0.027 0.000 1.119 126 R CA 1.119 57.218 56.100 -0.001 0.000 0.970 126 R CB -0.173 30.125 30.300 -0.003 0.000 0.864 126 R HN 0.097 nan 8.270 nan 0.000 0.440 127 K N 1.225 121.611 120.400 -0.022 0.000 2.057 127 K HA -0.074 4.585 4.320 0.566 0.000 0.207 127 K C 1.838 178.414 176.600 -0.039 0.000 1.049 127 K CA 1.739 58.005 56.287 -0.035 0.000 0.931 127 K CB -0.394 32.091 32.500 -0.025 0.000 0.714 127 K HN 0.118 nan 8.250 nan 0.000 0.440 128 A N 0.772 123.578 122.820 -0.023 0.000 1.908 128 A HA -0.214 4.446 4.320 0.566 0.000 0.218 128 A C 2.205 179.778 177.584 -0.018 0.000 1.181 128 A CA 1.992 54.019 52.037 -0.017 0.000 0.627 128 A CB -0.693 18.305 19.000 -0.004 0.000 0.818 128 A HN 0.615 nan 8.150 nan 0.000 0.445 129 E N -0.200 119.992 120.200 -0.013 0.000 2.072 129 E HA -0.098 4.591 4.350 0.566 0.000 0.191 129 E C 2.150 178.631 176.600 -0.199 0.000 0.985 129 E CA 0.941 57.329 56.400 -0.020 0.000 0.801 129 E CB -0.270 29.446 29.700 0.027 0.000 0.750 129 E HN 0.529 nan 8.360 nan 0.000 0.452 130 A N 0.895 123.609 122.820 -0.177 0.000 1.892 130 A HA -0.297 4.362 4.320 0.566 0.000 0.218 130 A C 2.077 179.544 177.584 -0.195 0.000 1.188 130 A CA 1.969 53.878 52.037 -0.215 0.000 0.631 130 A CB -0.625 18.292 19.000 -0.140 0.000 0.822 130 A HN 0.363 nan 8.150 nan 0.000 0.447 131 Q N -0.749 118.977 119.800 -0.122 0.000 2.079 131 Q HA 0.007 4.686 4.340 0.566 0.000 0.200 131 Q C 2.442 178.391 176.000 -0.085 0.000 0.974 131 Q CA 1.324 57.074 55.803 -0.088 0.000 0.840 131 Q CB -0.414 28.294 28.738 -0.050 0.000 0.898 131 Q HN 0.668 nan 8.270 nan 0.000 0.430 132 A N 1.572 124.353 122.820 -0.064 0.000 1.908 132 A HA -0.258 4.402 4.320 0.566 0.000 0.218 132 A C 2.025 179.575 177.584 -0.057 0.000 1.181 132 A CA 1.772 53.821 52.037 0.020 0.000 0.627 132 A CB -0.452 18.650 19.000 0.171 0.000 0.818 132 A HN 0.228 nan 8.150 nan 0.000 0.445 133 K N -0.355 119.778 120.400 -0.445 0.000 2.097 133 K HA -0.143 4.517 4.320 0.566 0.000 0.205 133 K C 2.126 178.567 176.600 -0.266 0.000 1.050 133 K CA 1.658 57.523 56.287 -0.703 0.000 0.938 133 K CB -0.154 31.652 32.500 -1.157 0.000 0.718 133 K HN 0.405 nan 8.250 nan 0.000 0.442 134 K N 0.892 121.170 120.400 -0.204 0.000 2.097 134 K HA -0.133 4.527 4.320 0.566 0.000 0.206 134 K C 1.215 177.779 176.600 -0.059 0.000 1.049 134 K CA 1.617 57.835 56.287 -0.115 0.000 0.933 134 K CB 0.168 32.608 32.500 -0.099 0.000 0.717 134 K HN 0.189 nan 8.250 nan 0.000 0.442 135 E N 0.260 120.436 120.200 -0.041 0.000 2.502 135 E HA -0.001 4.689 4.350 0.566 0.000 0.194 135 E C -0.407 176.204 176.600 0.018 0.000 1.062 135 E CA 0.026 56.421 56.400 -0.008 0.000 0.867 135 E CB 0.374 30.072 29.700 -0.003 0.000 0.888 135 E HN 0.112 nan 8.360 nan 0.000 0.510 136 K N 0.447 120.870 120.400 0.038 0.000 3.069 136 K HA -0.209 4.450 4.320 0.566 0.000 0.267 136 K C -0.505 176.148 176.600 0.089 0.000 1.082 136 K CA 0.491 56.832 56.287 0.090 0.000 0.782 136 K CB -1.728 30.804 32.500 0.053 0.000 1.230 136 K HN 0.320 nan 8.250 nan 0.000 0.488 137 L N 1.386 122.670 121.223 0.102 0.000 2.410 137 L HA 0.019 4.699 4.340 0.566 0.000 0.273 137 L C 1.619 178.414 176.870 -0.125 0.000 1.152 137 L CA 0.248 55.093 54.840 0.008 0.000 0.855 137 L CB 0.367 42.433 42.059 0.012 0.000 1.129 137 L HN 0.332 nan 8.230 nan 0.000 0.463 138 N N 2.243 120.780 118.700 -0.272 0.000 1.613 138 N HA -0.380 4.700 4.740 0.566 0.000 0.146 138 N C 1.251 176.144 175.510 -1.029 0.000 0.527 138 N CA 2.416 55.013 53.050 -0.755 0.000 1.174 138 N CB -0.697 37.303 38.487 -0.812 0.000 1.340 138 N HN 0.591 nan 8.380 nan 0.000 0.437 139 I N 0.080 119.953 120.570 -1.161 0.000 2.236 139 I HA -0.239 4.271 4.170 0.566 0.000 0.249 139 I C 1.634 177.348 176.117 -0.671 0.000 1.102 139 I CA 1.719 62.470 61.300 -0.915 0.000 1.365 139 I CB -0.348 37.029 38.000 -1.039 0.000 1.051 139 I HN 0.423 nan 8.210 nan 0.000 0.420 140 W N 0.931 122.117 121.300 -0.190 0.000 3.405 140 W HA 0.098 5.094 4.660 0.560 0.000 0.300 140 W C 1.584 178.060 176.519 -0.072 0.000 1.286 140 W CA -0.441 56.842 57.345 -0.103 0.000 1.762 140 W CB -0.305 29.096 29.460 -0.097 0.000 1.087 140 W HN 0.040 nan 8.180 nan 0.000 0.703 141 S N 0.000 115.735 115.700 0.059 0.000 2.498 141 S HA 0.000 4.809 4.470 0.566 0.000 0.327 141 S CA 0.000 58.243 58.200 0.072 0.000 1.107 141 S CB 0.000 63.230 63.200 0.050 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517