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 1a2u_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTXKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK 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 0.000 176.999 176.870 0.215 0.000 1.165 7 L CA 0.000 54.952 54.840 0.186 0.000 0.813 7 L CB 0.000 42.170 42.059 0.184 0.000 0.961 8 H N 3.326 122.473 119.070 0.129 0.000 2.667 8 H HA 0.297 nan 4.556 nan 0.000 0.353 8 H C -1.648 173.742 175.328 0.103 0.000 1.072 8 H CA -0.157 55.949 56.048 0.095 0.000 1.214 8 H CB 3.208 33.035 29.762 0.108 0.000 1.600 8 H HN 0.290 8.769 8.280 0.332 0.000 0.527 9 K N 4.698 124.868 120.400 -0.383 0.000 2.174 9 K HA 0.199 nan 4.320 nan 0.000 0.275 9 K C -0.459 175.947 176.600 -0.322 0.000 1.015 9 K CA -0.625 55.495 56.287 -0.278 0.000 0.933 9 K CB 0.912 33.225 32.500 -0.312 0.000 1.025 9 K HN 0.252 8.221 8.250 -0.468 0.000 0.463 10 E N 3.165 123.335 120.200 -0.049 0.000 2.266 10 E HA 0.458 nan 4.350 nan 0.000 0.268 10 E C -2.870 173.780 176.600 0.084 0.000 0.879 10 E CA -3.050 53.409 56.400 0.099 0.000 0.762 10 E CB 2.528 32.450 29.700 0.371 0.000 1.199 10 E HN 0.577 8.924 8.360 -0.022 0.000 0.422 11 P HA 0.120 nan 4.420 nan 0.000 0.271 11 P C -2.137 175.228 177.300 0.108 0.000 1.218 11 P CA 0.031 63.167 63.100 0.059 0.000 0.780 11 P CB 0.371 32.098 31.700 0.045 0.000 0.901 12 A N 1.165 124.018 122.820 0.056 0.000 2.594 12 A HA 0.652 nan 4.320 nan 0.000 0.291 12 A C -2.274 175.325 177.584 0.026 0.000 1.105 12 A CA -0.837 51.239 52.037 0.065 0.000 0.694 12 A CB 3.660 22.635 19.000 -0.041 0.000 1.291 12 A HN -0.046 8.116 8.150 0.021 0.000 0.410 13 T N 0.978 115.555 114.554 0.038 0.000 2.812 13 T HA 0.436 nan 4.350 nan 0.000 0.282 13 T C -0.707 174.007 174.700 0.024 0.000 0.990 13 T CA -0.640 61.476 62.100 0.026 0.000 0.960 13 T CB 1.525 70.413 68.868 0.034 0.000 0.948 13 T HN 0.078 8.359 8.240 0.068 0.000 0.438 14 L N 6.879 128.108 121.223 0.009 0.000 2.499 14 L HA -0.022 nan 4.340 nan 0.000 0.273 14 L C -0.958 175.928 176.870 0.027 0.000 1.195 14 L CA 1.539 56.386 54.840 0.011 0.000 0.882 14 L CB 0.325 42.384 42.059 0.000 0.000 1.133 14 L HN 0.606 8.838 8.230 0.003 0.000 0.483 15 I N 5.089 125.683 120.570 0.040 0.000 3.136 15 I HA 0.110 nan 4.170 nan 0.000 0.262 15 I C -0.709 175.429 176.117 0.035 0.000 1.132 15 I CA 1.169 62.495 61.300 0.044 0.000 1.450 15 I CB 1.644 39.681 38.000 0.062 0.000 1.315 15 I HN 0.724 8.961 8.210 0.046 0.000 0.460 16 K N -0.988 119.436 120.400 0.039 0.000 2.571 16 K HA 0.136 nan 4.320 nan 0.000 0.252 16 K C -2.540 174.080 176.600 0.033 0.000 0.956 16 K CA -0.093 56.212 56.287 0.032 0.000 0.822 16 K CB 3.052 35.571 32.500 0.032 0.000 1.286 16 K HN -0.452 7.827 8.250 0.049 0.000 0.439 17 A N 6.652 129.487 122.820 0.024 0.000 2.409 17 A HA 0.333 nan 4.320 nan 0.000 0.267 17 A C -0.521 177.079 177.584 0.026 0.000 1.127 17 A CA 0.222 52.274 52.037 0.025 0.000 0.795 17 A CB -0.099 18.911 19.000 0.017 0.000 1.061 17 A HN 0.754 8.915 8.150 0.019 0.000 0.502 18 I N 2.758 123.346 120.570 0.031 0.000 2.681 18 I HA 0.166 nan 4.170 nan 0.000 0.247 18 I C 0.174 176.306 176.117 0.024 0.000 1.091 18 I CA 1.399 62.714 61.300 0.025 0.000 1.442 18 I CB 1.063 39.077 38.000 0.024 0.000 1.219 18 I HN 0.172 8.403 8.210 0.036 0.000 0.451 19 D N -2.897 117.521 120.400 0.030 0.000 3.236 19 D HA 0.098 nan 4.640 nan 0.000 0.325 19 D C 0.155 176.482 176.300 0.045 0.000 1.352 19 D CA -1.159 52.861 54.000 0.033 0.000 0.979 19 D CB 0.909 41.725 40.800 0.027 0.000 1.410 19 D HN -0.309 8.081 8.370 0.034 0.000 0.588 20 G N -4.023 104.806 108.800 0.050 0.000 2.418 20 G HA2 -0.258 nan 3.960 nan 0.000 0.217 20 G HA3 -0.258 nan 3.960 nan 0.000 0.217 20 G C 0.376 175.311 174.900 0.058 0.000 1.158 20 G CA 2.325 47.463 45.100 0.062 0.000 0.771 20 G HN 0.264 8.580 8.290 0.043 0.000 0.545 21 D N -3.114 117.314 120.400 0.047 0.000 2.433 21 D HA 0.205 nan 4.640 nan 0.000 0.211 21 D C -0.613 175.713 176.300 0.044 0.000 1.114 21 D CA -0.860 53.167 54.000 0.046 0.000 0.837 21 D CB 0.532 41.361 40.800 0.049 0.000 0.984 21 D HN -0.439 7.956 8.370 0.042 0.000 0.505 25 L N 2.130 123.483 121.223 0.217 0.000 2.350 25 L HA 0.792 nan 4.340 nan 0.000 0.260 25 L C -1.971 175.028 176.870 0.214 0.000 1.015 25 L CA -1.480 53.453 54.840 0.156 0.000 0.821 25 L CB 4.362 46.440 42.059 0.031 0.000 1.370 25 L HN 0.866 9.290 8.230 0.322 0.000 0.416 26 M N 1.518 121.213 119.600 0.158 0.000 2.084 26 M HA 0.347 nan 4.480 nan 0.000 0.351 26 M C -2.247 174.193 176.300 0.233 0.000 1.240 26 M CA -1.564 53.836 55.300 0.167 0.000 1.083 26 M CB 0.726 33.384 32.600 0.097 0.000 1.593 26 M HN 0.629 8.870 8.290 0.108 0.113 0.463 27 Y N 8.805 129.201 120.300 0.160 0.000 2.361 27 Y HA 0.251 nan 4.550 nan 0.000 0.337 27 Y C -1.340 174.659 175.900 0.165 0.000 0.965 27 Y CA -0.946 57.264 58.100 0.183 0.000 1.091 27 Y CB 2.760 41.428 38.460 0.348 0.000 1.182 27 Y HN 1.034 9.421 8.280 0.348 0.102 0.450 28 K N 7.348 127.430 120.400 -0.529 0.000 3.077 28 K HA -0.403 nan 4.320 nan 0.000 0.264 28 K C -0.146 176.363 176.600 -0.152 0.000 1.008 28 K CA 0.570 56.605 56.287 -0.421 0.000 0.740 28 K CB -1.864 30.262 32.500 -0.623 0.000 1.273 28 K HN 0.954 8.942 8.250 -0.437 0.000 0.477 29 G N -5.837 102.923 108.800 -0.065 0.000 2.241 29 G HA2 -0.343 nan 3.960 nan 0.000 0.244 29 G HA3 -0.343 nan 3.960 nan 0.000 0.244 29 G C -1.402 173.513 174.900 0.024 0.000 0.998 29 G CA 0.075 45.167 45.100 -0.013 0.000 0.621 29 G HN -0.090 8.151 8.290 -0.056 0.015 0.519 30 Q N 1.243 121.074 119.800 0.051 0.000 2.377 30 Q HA 0.588 nan 4.340 nan 0.000 0.271 30 Q C -2.748 173.338 176.000 0.143 0.000 1.077 30 Q CA -3.546 52.308 55.803 0.086 0.000 0.820 30 Q CB 0.833 29.617 28.738 0.077 0.000 1.347 30 Q HN -0.202 7.930 8.270 0.038 0.161 0.444 31 P HA 0.367 nan 4.420 nan 0.000 0.276 31 P C -1.036 176.356 177.300 0.153 0.000 1.230 31 P CA 0.128 63.311 63.100 0.138 0.000 0.776 31 P CB 0.551 32.306 31.700 0.092 0.000 0.888 32 M N 3.358 123.082 119.600 0.207 0.000 2.470 32 M HA 0.223 nan 4.480 nan 0.000 0.285 32 M C -1.576 174.819 176.300 0.159 0.000 1.213 32 M CA -0.367 55.021 55.300 0.147 0.000 0.901 32 M CB 5.087 37.790 32.600 0.173 0.000 1.718 32 M HN 0.774 9.216 8.290 0.254 0.000 0.469 33 T N 2.507 117.077 114.554 0.027 0.000 2.799 33 T HA 0.437 nan 4.350 nan 0.000 0.286 33 T C -1.324 173.335 174.700 -0.068 0.000 0.973 33 T CA -1.808 60.328 62.100 0.060 0.000 1.035 33 T CB 0.750 69.635 68.868 0.028 0.000 0.932 33 T HN 0.415 8.636 8.240 -0.032 0.000 0.469 34 F N 4.131 124.083 119.950 0.003 0.000 2.492 34 F HA 0.749 nan 4.527 nan 0.000 0.327 34 F C -1.160 174.625 175.800 -0.026 0.000 1.079 34 F CA -1.135 56.852 58.000 -0.022 0.000 0.967 34 F CB 3.050 42.012 39.000 -0.064 0.000 1.169 34 F HN 0.164 8.662 8.300 0.330 0.000 0.472 35 R N 2.272 122.839 120.500 0.110 0.000 2.480 35 R HA 0.448 nan 4.340 nan 0.000 0.306 35 R C -1.433 174.898 176.300 0.052 0.000 0.958 35 R CA -2.274 53.858 56.100 0.053 0.000 0.861 35 R CB 2.401 32.703 30.300 0.002 0.000 1.171 35 R HN 0.913 9.232 8.270 0.082 0.000 0.445 36 L N 5.539 126.784 121.223 0.038 0.000 2.455 36 L HA 0.116 nan 4.340 nan 0.000 0.272 36 L C -0.034 176.825 176.870 -0.018 0.000 1.174 36 L CA 0.271 55.115 54.840 0.007 0.000 0.869 36 L CB -0.192 41.881 42.059 0.024 0.000 1.130 36 L HN 0.385 8.641 8.230 0.043 0.000 0.474 37 L N 3.341 124.494 121.223 -0.117 0.000 2.452 37 L HA -0.151 nan 4.340 nan 0.000 0.267 37 L C 0.385 177.253 176.870 -0.003 0.000 1.188 37 L CA 0.760 55.507 54.840 -0.155 0.000 0.821 37 L CB 0.491 42.221 42.059 -0.548 0.000 1.102 37 L HN 0.134 8.254 8.230 -0.184 0.000 0.470 38 L N -4.385 116.864 121.223 0.043 0.000 4.491 38 L HA -0.336 nan 4.340 nan 0.000 0.433 38 L C -0.659 176.263 176.870 0.085 0.000 1.135 38 L CA 0.835 55.727 54.840 0.085 0.000 0.971 38 L CB -2.034 40.120 42.059 0.158 0.000 1.949 38 L HN 0.453 8.694 8.230 0.018 0.000 0.953 39 V N -9.347 110.628 119.914 0.101 0.000 3.181 39 V HA 0.748 nan 4.120 nan 0.000 0.308 39 V C -2.310 173.858 176.094 0.124 0.000 1.214 39 V CA -3.050 59.299 62.300 0.082 0.000 1.053 39 V CB 4.553 36.414 31.823 0.063 0.000 1.069 39 V HN -0.979 7.227 8.190 0.112 0.052 0.441 40 D N 0.310 120.754 120.400 0.074 0.000 2.616 40 D HA 0.457 nan 4.640 nan 0.000 0.238 40 D C -1.324 174.995 176.300 0.030 0.000 1.354 40 D CA -0.514 53.544 54.000 0.097 0.000 0.970 40 D CB 3.597 44.459 40.800 0.104 0.000 1.369 40 D HN 0.059 8.448 8.370 0.033 0.000 0.585 41 T N 2.112 116.687 114.554 0.035 0.000 2.922 41 T HA 0.488 nan 4.350 nan 0.000 0.285 41 T C -1.667 173.042 174.700 0.016 0.000 1.005 41 T CA -3.175 58.929 62.100 0.007 0.000 1.061 41 T CB -0.709 68.169 68.868 0.018 0.000 1.007 41 T HN -0.304 8.208 8.240 0.054 -0.239 0.502 42 P HA -0.086 nan 4.420 nan 0.000 0.267 42 P C -1.314 175.998 177.300 0.021 0.000 1.200 42 P CA -0.163 62.945 63.100 0.013 0.000 0.772 42 P CB 0.624 32.338 31.700 0.023 0.000 0.855 43 E N 3.007 123.219 120.200 0.021 0.000 2.373 43 E HA -0.051 nan 4.350 nan 0.000 0.267 43 E C 0.928 177.541 176.600 0.022 0.000 1.032 43 E CA 0.449 56.866 56.400 0.027 0.000 0.889 43 E CB 1.638 31.359 29.700 0.035 0.000 0.984 43 E HN 0.076 8.777 8.360 0.016 -0.332 0.425 44 T N -1.005 113.563 114.554 0.023 0.000 3.087 44 T HA 0.341 nan 4.350 nan 0.000 0.283 44 T C 0.010 174.719 174.700 0.014 0.000 0.956 44 T CA 0.449 62.557 62.100 0.014 0.000 0.894 44 T CB 0.356 69.231 68.868 0.012 0.000 1.160 44 T HN 0.147 8.403 8.240 0.027 0.000 0.532 45 K N 0.989 121.405 120.400 0.027 0.000 2.758 45 K HA 0.235 nan 4.320 nan 0.000 0.247 45 K C 0.165 176.786 176.600 0.035 0.000 1.155 45 K CA -0.856 55.441 56.287 0.018 0.000 1.011 45 K CB 1.279 33.786 32.500 0.012 0.000 1.633 45 K HN -0.302 8.222 8.250 0.038 -0.252 0.438 46 H N 3.360 122.415 119.070 -0.025 0.000 3.221 46 H HA -0.081 nan 4.556 nan 0.000 0.272 46 H C -0.406 174.914 175.328 -0.012 0.000 0.865 46 H CA -0.134 55.901 56.048 -0.022 0.000 1.419 46 H CB 0.028 29.775 29.762 -0.025 0.000 1.377 46 H HN -0.497 8.024 8.280 0.136 -0.159 0.535 47 P HA -0.174 nan 4.420 nan 0.000 0.219 47 P C -0.006 177.389 177.300 0.158 0.000 1.146 47 P CA 1.892 65.011 63.100 0.031 0.000 0.808 47 P CB 0.135 31.793 31.700 -0.070 0.000 0.779 48 K N -3.455 117.196 120.400 0.418 0.000 2.442 48 K HA -0.190 nan 4.320 nan 0.000 0.198 48 K C 0.907 177.573 176.600 0.110 0.000 1.042 48 K CA 1.747 58.178 56.287 0.240 0.000 0.958 48 K CB 0.416 33.033 32.500 0.195 0.000 0.766 48 K HN -0.316 8.379 8.250 0.787 0.027 0.474 49 K N -4.800 115.672 120.400 0.121 0.000 2.462 49 K HA 0.029 nan 4.320 nan 0.000 0.201 49 K C 0.117 176.743 176.600 0.044 0.000 1.268 49 K CA 0.050 56.367 56.287 0.050 0.000 0.933 49 K CB 2.747 35.263 32.500 0.026 0.000 1.162 49 K HN -0.470 7.743 8.250 0.206 0.161 0.527 50 G N 0.333 109.169 108.800 0.060 0.000 2.693 50 G HA2 -0.382 nan 3.960 nan 0.000 0.226 50 G HA3 -0.382 nan 3.960 nan 0.000 0.226 50 G C -1.520 173.391 174.900 0.018 0.000 1.354 50 G CA -0.485 44.633 45.100 0.031 0.000 0.873 50 G HN -0.407 7.942 8.290 0.098 0.000 0.562 51 V N 1.786 121.701 119.914 0.001 0.000 2.387 51 V HA -0.098 nan 4.120 nan 0.000 0.260 51 V C -0.388 175.693 176.094 -0.022 0.000 1.054 51 V CA 0.117 62.412 62.300 -0.009 0.000 0.967 51 V CB -0.818 30.995 31.823 -0.018 0.000 1.036 51 V HN 0.102 8.290 8.190 -0.003 0.000 0.481 52 E N 8.395 128.585 120.200 -0.017 0.000 2.349 52 E HA 0.116 nan 4.350 nan 0.000 0.262 52 E C -0.173 176.393 176.600 -0.057 0.000 1.088 52 E CA -0.836 55.547 56.400 -0.029 0.000 0.899 52 E CB 1.545 31.238 29.700 -0.011 0.000 1.044 52 E HN 0.503 8.751 8.360 -0.005 0.109 0.420 53 K N 1.570 121.912 120.400 -0.097 0.000 2.451 53 K HA -0.204 nan 4.320 nan 0.000 0.280 53 K C 0.309 176.821 176.600 -0.146 0.000 1.020 53 K CA 1.346 57.485 56.287 -0.247 0.000 1.008 53 K CB -0.176 32.127 32.500 -0.328 0.000 0.917 53 K HN 0.440 8.645 8.250 -0.075 0.000 0.478 54 Y N -1.202 119.058 120.300 -0.066 0.000 4.936 54 Y HA -0.364 nan 4.550 nan 0.000 0.260 54 Y C 0.993 176.859 175.900 -0.056 0.000 0.928 54 Y CA 1.483 59.538 58.100 -0.074 0.000 1.869 54 Y CB -2.121 36.267 38.460 -0.120 0.000 1.344 54 Y HN 0.092 8.168 8.280 -0.448 -0.064 0.521 55 G N -0.764 108.063 108.800 0.045 0.000 2.480 55 G HA2 -0.236 nan 3.960 nan 0.000 0.216 55 G HA3 -0.236 nan 3.960 nan 0.000 0.216 55 G C -1.550 173.370 174.900 0.035 0.000 1.200 55 G CA 2.839 47.958 45.100 0.032 0.000 0.782 55 G HN 0.041 8.236 8.290 -0.005 0.092 0.554 56 P HA -0.154 nan 4.420 nan 0.000 0.218 56 P C 1.494 178.825 177.300 0.051 0.000 1.149 56 P CA 2.372 65.486 63.100 0.024 0.000 0.817 56 P CB -0.157 31.544 31.700 0.001 0.000 0.785 57 E N -1.387 118.854 120.200 0.069 0.000 2.047 57 E HA -0.314 nan 4.350 nan 0.000 0.191 57 E C 1.839 178.512 176.600 0.123 0.000 0.987 57 E CA 3.516 59.981 56.400 0.109 0.000 0.799 57 E CB -1.105 28.693 29.700 0.164 0.000 0.752 57 E HN -0.049 8.238 8.360 0.059 0.108 0.449 58 A N -0.489 122.387 122.820 0.094 0.000 1.902 58 A HA -0.290 nan 4.320 nan 0.000 0.217 58 A C 2.242 179.898 177.584 0.120 0.000 1.181 58 A CA 3.190 55.274 52.037 0.079 0.000 0.623 58 A CB -0.877 18.144 19.000 0.034 0.000 0.818 58 A HN 0.458 8.554 8.150 0.092 0.110 0.443 59 S N -0.844 114.908 115.700 0.087 0.000 2.370 59 S HA -0.433 nan 4.470 nan 0.000 0.226 59 S C 2.011 176.663 174.600 0.088 0.000 1.033 59 S CA 3.510 61.755 58.200 0.076 0.000 1.011 59 S CB -0.102 63.128 63.200 0.049 0.000 0.852 59 S HN -0.135 8.218 8.310 0.071 0.000 0.457 60 A N 1.542 124.420 122.820 0.097 0.000 1.898 60 A HA -0.221 nan 4.320 nan 0.000 0.216 60 A C 1.631 179.277 177.584 0.103 0.000 1.181 60 A CA 2.884 54.972 52.037 0.084 0.000 0.620 60 A CB -0.877 18.171 19.000 0.080 0.000 0.819 60 A HN -0.425 7.707 8.150 0.096 0.075 0.442 61 F N -1.193 118.763 119.950 0.010 0.000 2.069 61 F HA -0.482 nan 4.527 nan 0.000 0.298 61 F C 1.708 177.509 175.800 0.002 0.000 1.113 61 F CA 4.371 62.374 58.000 0.006 0.000 1.214 61 F CB 0.302 39.305 39.000 0.005 0.000 0.978 61 F HN 0.074 8.551 8.300 0.295 0.000 0.474 62 T N 2.151 116.832 114.554 0.212 0.000 2.674 62 T HA -0.473 nan 4.350 nan 0.000 0.265 62 T C 1.700 176.401 174.700 0.002 0.000 1.039 62 T CA 5.014 67.176 62.100 0.103 0.000 1.150 62 T CB -0.669 68.268 68.868 0.115 0.000 0.864 62 T HN -0.244 8.170 8.240 0.290 0.000 0.427 63 K N 1.075 121.482 120.400 0.012 0.000 2.020 63 K HA -0.464 nan 4.320 nan 0.000 0.212 63 K C 2.070 178.643 176.600 -0.045 0.000 1.050 63 K CA 3.587 59.869 56.287 -0.008 0.000 0.929 63 K CB -0.033 32.471 32.500 0.006 0.000 0.714 63 K HN -0.113 8.163 8.250 0.043 0.000 0.443 64 K N -1.945 118.409 120.400 -0.077 0.000 2.009 64 K HA -0.363 nan 4.320 nan 0.000 0.210 64 K C 2.448 178.964 176.600 -0.140 0.000 1.049 64 K CA 2.652 58.872 56.287 -0.112 0.000 0.929 64 K CB -0.561 31.846 32.500 -0.155 0.000 0.714 64 K HN -0.255 7.956 8.250 -0.065 0.000 0.440 65 M N -1.513 117.962 119.600 -0.208 0.000 2.108 65 M HA -0.355 nan 4.480 nan 0.000 0.261 65 M C 1.594 177.835 176.300 -0.099 0.000 1.066 65 M CA 3.741 58.926 55.300 -0.191 0.000 1.107 65 M CB 0.399 32.852 32.600 -0.246 0.000 1.356 65 M HN -0.404 7.730 8.290 -0.261 0.000 0.406 66 V N -9.078 110.795 119.914 -0.068 0.000 2.788 66 V HA 0.056 nan 4.120 nan 0.000 0.251 66 V C 2.277 178.350 176.094 -0.034 0.000 1.068 66 V CA 1.741 64.016 62.300 -0.042 0.000 1.090 66 V CB -0.172 31.634 31.823 -0.028 0.000 0.710 66 V HN -0.100 8.049 8.190 -0.068 0.000 0.467 67 E N 1.301 121.479 120.200 -0.037 0.000 2.216 67 E HA -0.156 nan 4.350 nan 0.000 0.192 67 E C 1.580 178.163 176.600 -0.030 0.000 0.988 67 E CA 2.350 58.734 56.400 -0.027 0.000 0.834 67 E CB 0.031 29.717 29.700 -0.024 0.000 0.772 67 E HN 0.292 8.624 8.360 -0.046 0.000 0.479 68 N N -2.338 116.336 118.700 -0.042 0.000 2.336 68 N HA 0.009 nan 4.740 nan 0.000 0.189 68 N C -1.245 174.245 175.510 -0.034 0.000 1.113 68 N CA -0.067 52.959 53.050 -0.039 0.000 0.858 68 N CB 0.451 38.907 38.487 -0.052 0.000 0.970 68 N HN -0.508 7.815 8.380 -0.055 0.024 0.471 69 A N -1.247 121.554 122.820 -0.031 0.000 2.340 69 A HA 0.111 nan 4.320 nan 0.000 0.268 69 A C -0.418 177.156 177.584 -0.016 0.000 1.100 69 A CA -0.469 51.554 52.037 -0.023 0.000 0.803 69 A CB 0.798 19.785 19.000 -0.021 0.000 1.043 69 A HN -0.634 7.423 8.150 -0.033 0.074 0.488 70 K N -0.200 120.193 120.400 -0.012 0.000 2.166 70 K HA -0.085 nan 4.320 nan 0.000 0.201 70 K C 0.124 176.720 176.600 -0.007 0.000 1.052 70 K CA 1.372 57.654 56.287 -0.009 0.000 0.969 70 K CB 0.641 33.136 32.500 -0.009 0.000 0.761 70 K HN 0.111 8.834 8.250 -0.012 -0.480 0.459 71 K N -1.264 119.132 120.400 -0.006 0.000 2.427 71 K HA 0.298 nan 4.320 nan 0.000 0.252 71 K C -1.995 174.605 176.600 -0.001 0.000 0.931 71 K CA -0.715 55.570 56.287 -0.005 0.000 0.793 71 K CB 2.909 35.404 32.500 -0.008 0.000 1.211 71 K HN -0.528 7.941 8.250 -0.006 -0.224 0.426 72 I N 2.839 123.406 120.570 -0.005 0.000 2.569 72 I HA 0.579 nan 4.170 nan 0.000 0.296 72 I C -1.588 174.522 176.117 -0.011 0.000 1.028 72 I CA -1.054 60.241 61.300 -0.009 0.000 1.082 72 I CB 3.101 41.082 38.000 -0.032 0.000 1.264 72 I HN 0.596 8.803 8.210 -0.005 0.000 0.429 73 E N 3.802 124.006 120.200 0.007 0.000 2.314 73 E HA 0.745 nan 4.350 nan 0.000 0.272 73 E C -1.748 174.844 176.600 -0.014 0.000 0.884 73 E CA -1.483 54.916 56.400 -0.002 0.000 0.753 73 E CB 4.144 33.839 29.700 -0.008 0.000 1.213 73 E HN 0.042 8.427 8.360 0.041 0.000 0.432 74 V N -2.024 117.813 119.914 -0.128 0.000 2.581 74 V HA 0.871 nan 4.120 nan 0.000 0.303 74 V C -2.083 173.907 176.094 -0.173 0.000 1.041 74 V CA -3.108 59.008 62.300 -0.305 0.000 0.907 74 V CB 2.259 33.621 31.823 -0.768 0.000 0.994 74 V HN 0.950 8.977 8.190 -0.098 0.104 0.442 75 E N 4.724 124.868 120.200 -0.093 0.000 2.316 75 E HA 0.504 nan 4.350 nan 0.000 0.254 75 E C -1.144 175.514 176.600 0.097 0.000 0.902 75 E CA -1.604 54.869 56.400 0.123 0.000 0.801 75 E CB 3.512 33.467 29.700 0.426 0.000 1.270 75 E HN 0.217 8.511 8.360 -0.111 0.000 0.414 76 F N 5.795 125.864 119.950 0.198 0.000 2.444 76 F HA 0.185 nan 4.527 nan 0.000 0.331 76 F C -0.420 175.489 175.800 0.182 0.000 1.167 76 F CA 1.605 59.690 58.000 0.141 0.000 1.262 76 F CB 0.537 39.605 39.000 0.114 0.000 1.196 76 F HN 0.490 8.951 8.300 0.268 0.000 0.583 77 D N -0.060 120.530 120.400 0.317 0.000 2.496 77 D HA 0.192 nan 4.640 nan 0.000 0.283 77 D C 0.491 176.908 176.300 0.194 0.000 1.214 77 D CA -1.265 52.888 54.000 0.256 0.000 1.089 77 D CB 2.684 43.598 40.800 0.189 0.000 1.141 77 D HN 0.229 8.771 8.370 0.288 0.000 0.580 78 K N -1.852 118.630 120.400 0.136 0.000 2.404 78 K HA 0.079 nan 4.320 nan 0.000 0.194 78 K C 0.557 177.200 176.600 0.071 0.000 1.023 78 K CA 0.183 56.527 56.287 0.096 0.000 1.094 78 K CB 0.259 32.804 32.500 0.075 0.000 0.841 78 K HN 0.159 8.486 8.250 0.128 0.000 0.523 79 G N 1.028 109.874 108.800 0.076 0.000 3.019 79 G HA2 0.179 nan 3.960 nan 0.000 0.152 79 G HA3 0.179 nan 3.960 nan 0.000 0.152 79 G C -1.958 172.964 174.900 0.037 0.000 1.320 79 G CA -1.367 43.765 45.100 0.053 0.000 1.013 79 G HN 0.214 8.791 8.290 0.097 -0.229 0.593 80 Q N -1.334 118.482 119.800 0.027 0.000 2.361 80 Q HA -0.129 nan 4.340 nan 0.000 0.276 80 Q C 0.174 176.190 176.000 0.026 0.000 1.022 80 Q CA 0.790 56.595 55.803 0.004 0.000 0.898 80 Q CB 0.424 29.155 28.738 -0.012 0.000 1.246 80 Q HN 0.148 8.438 8.270 0.033 0.000 0.410 81 R N -1.374 119.114 120.500 -0.020 0.000 2.312 81 R HA 0.055 nan 4.340 nan 0.000 0.205 81 R C -0.550 175.775 176.300 0.042 0.000 0.904 81 R CA 0.465 56.572 56.100 0.011 0.000 1.052 81 R CB 0.880 30.982 30.300 -0.330 0.000 1.014 81 R HN 0.526 8.760 8.270 -0.060 0.000 0.503 82 T N -6.237 108.309 114.554 -0.014 0.000 2.903 82 T HA 0.495 nan 4.350 nan 0.000 0.299 82 T C -1.508 173.173 174.700 -0.031 0.000 1.093 82 T CA -2.653 59.426 62.100 -0.036 0.000 1.002 82 T CB 2.621 71.452 68.868 -0.061 0.000 1.127 82 T HN -0.673 7.513 8.240 -0.026 0.038 0.488 83 D N 1.549 121.934 120.400 -0.026 0.000 2.529 83 D HA 0.356 nan 4.640 nan 0.000 0.273 83 D C 1.232 177.483 176.300 -0.083 0.000 1.197 83 D CA -2.217 51.764 54.000 -0.032 0.000 1.070 83 D CB 1.310 42.123 40.800 0.022 0.000 1.134 83 D HN 0.078 8.433 8.370 -0.025 0.000 0.590 84 K N -2.583 117.707 120.400 -0.184 0.000 2.281 84 K HA -0.260 nan 4.320 nan 0.000 0.203 84 K C 0.239 176.617 176.600 -0.371 0.000 1.046 84 K CA 2.548 58.639 56.287 -0.326 0.000 0.938 84 K CB -0.485 31.732 32.500 -0.472 0.000 0.737 84 K HN 0.552 8.696 8.250 -0.177 0.000 0.458 85 Y N -2.453 117.816 120.300 -0.052 0.000 2.461 85 Y HA -0.021 nan 4.550 nan 0.000 0.277 85 Y C 0.063 175.933 175.900 -0.050 0.000 1.182 85 Y CA -0.766 57.308 58.100 -0.043 0.000 1.276 85 Y CB -0.209 38.227 38.460 -0.039 0.000 1.087 85 Y HN -0.819 7.545 8.280 -0.060 -0.120 0.519 86 G N -0.299 108.522 108.800 0.035 0.000 2.148 86 G HA2 -0.384 nan 3.960 nan 0.000 0.254 86 G HA3 -0.384 nan 3.960 nan 0.000 0.254 86 G C -0.378 174.498 174.900 -0.040 0.000 0.981 86 G CA 0.253 45.349 45.100 -0.007 0.000 0.670 86 G HN -0.068 8.036 8.290 -0.015 0.177 0.528 87 R N 0.444 120.927 120.500 -0.028 0.000 2.357 87 R HA 0.064 nan 4.340 nan 0.000 0.296 87 R C 0.052 176.225 176.300 -0.212 0.000 1.052 87 R CA -0.773 55.258 56.100 -0.116 0.000 0.988 87 R CB 0.707 30.980 30.300 -0.044 0.000 1.025 87 R HN -0.323 8.210 8.270 0.037 -0.241 0.469 88 G N 1.573 110.056 108.800 -0.528 0.000 2.378 88 G HA2 0.134 nan 3.960 nan 0.000 0.255 88 G HA3 0.134 nan 3.960 nan 0.000 0.255 88 G C -2.183 172.615 174.900 -0.170 0.000 1.270 88 G CA -0.250 44.498 45.100 -0.587 0.000 0.876 88 G HN 0.489 8.346 8.290 -0.723 0.000 0.521 89 L N 5.611 126.881 121.223 0.079 0.000 2.264 89 L HA 0.530 nan 4.340 nan 0.000 0.287 89 L C -2.178 174.731 176.870 0.065 0.000 1.039 89 L CA -0.586 54.300 54.840 0.077 0.000 0.829 89 L CB -0.549 41.547 42.059 0.062 0.000 1.211 89 L HN 0.494 8.713 8.230 0.177 0.117 0.427 90 A N 2.205 124.992 122.820 -0.055 0.000 2.568 90 A HA 0.625 nan 4.320 nan 0.000 0.291 90 A C -2.301 175.098 177.584 -0.308 0.000 1.159 90 A CA -0.645 51.246 52.037 -0.243 0.000 0.679 90 A CB 3.616 22.387 19.000 -0.381 0.000 1.285 90 A HN -0.185 7.962 8.150 -0.005 0.000 0.428 91 Y N -2.444 117.836 120.300 -0.035 0.000 2.335 91 Y HA 0.453 nan 4.550 nan 0.000 0.339 91 Y C -1.009 174.767 175.900 -0.206 0.000 0.987 91 Y CA -0.807 57.244 58.100 -0.081 0.000 1.140 91 Y CB 1.080 39.583 38.460 0.071 0.000 1.173 91 Y HN 0.295 8.453 8.280 -0.013 0.113 0.486 92 I N 2.698 123.163 120.570 -0.175 0.000 2.404 92 I HA 0.364 nan 4.170 nan 0.000 0.293 92 I C -1.585 174.326 176.117 -0.343 0.000 0.992 92 I CA -1.075 60.108 61.300 -0.195 0.000 1.149 92 I CB 2.373 40.274 38.000 -0.166 0.000 1.315 92 I HN 0.145 8.537 8.210 -0.147 -0.270 0.446 93 Y N 6.047 126.320 120.300 -0.045 0.000 2.352 93 Y HA 0.433 nan 4.550 nan 0.000 0.339 93 Y C -1.554 174.319 175.900 -0.045 0.000 0.992 93 Y CA -1.905 56.174 58.100 -0.036 0.000 1.100 93 Y CB 2.139 40.572 38.460 -0.046 0.000 1.192 93 Y HN 0.721 9.112 8.280 0.185 0.000 0.458 94 A N 3.041 125.910 122.820 0.082 0.000 2.267 94 A HA 0.349 nan 4.320 nan 0.000 0.315 94 A C -0.773 176.836 177.584 0.041 0.000 1.297 94 A CA -1.460 50.597 52.037 0.033 0.000 0.865 94 A CB 0.783 19.778 19.000 -0.008 0.000 1.165 94 A HN 1.021 9.105 8.150 0.068 0.107 0.513 95 D N 5.752 126.171 120.400 0.032 0.000 2.689 95 D HA -0.415 nan 4.640 nan 0.000 0.237 95 D C 0.336 176.656 176.300 0.034 0.000 1.148 95 D CA 1.464 55.475 54.000 0.019 0.000 0.656 95 D CB -1.502 39.300 40.800 0.003 0.000 1.050 95 D HN 0.892 9.277 8.370 0.026 0.000 0.426 96 G N -6.444 102.392 108.800 0.061 0.000 2.184 96 G HA2 -0.536 nan 3.960 nan 0.000 0.264 96 G HA3 -0.536 nan 3.960 nan 0.000 0.264 96 G C -0.975 174.028 174.900 0.172 0.000 0.975 96 G CA 0.419 45.558 45.100 0.066 0.000 0.642 96 G HN 0.560 8.892 8.290 0.071 0.001 0.536 97 K N 1.142 121.638 120.400 0.161 0.000 2.213 97 K HA 0.203 nan 4.320 nan 0.000 0.270 97 K C -0.966 175.683 176.600 0.081 0.000 1.002 97 K CA -1.778 54.588 56.287 0.132 0.000 0.868 97 K CB 1.093 33.633 32.500 0.066 0.000 1.093 97 K HN -0.150 7.967 8.250 0.117 0.202 0.454 98 M N 5.771 125.363 119.600 -0.013 0.000 2.292 98 M HA -0.031 nan 4.480 nan 0.000 0.342 98 M C 0.639 176.854 176.300 -0.141 0.000 1.538 98 M CA 0.872 55.964 55.300 -0.346 0.000 1.163 98 M CB 0.282 32.637 32.600 -0.409 0.000 1.823 98 M HN 0.729 9.065 8.290 0.076 0.000 0.462 99 V N 7.357 127.189 119.914 -0.136 0.000 2.392 99 V HA -0.612 nan 4.120 nan 0.000 0.249 99 V C 1.613 177.721 176.094 0.022 0.000 1.059 99 V CA 4.587 66.882 62.300 -0.007 0.000 1.051 99 V CB -0.897 30.919 31.823 -0.011 0.000 0.658 99 V HN 1.039 9.094 8.190 -0.226 0.000 0.455 100 N N -1.611 117.081 118.700 -0.013 0.000 2.069 100 N HA -0.389 nan 4.740 nan 0.000 0.191 100 N C 1.902 177.428 175.510 0.027 0.000 1.031 100 N CA 3.627 56.700 53.050 0.037 0.000 0.852 100 N CB -0.786 37.770 38.487 0.115 0.000 1.018 100 N HN -0.045 8.277 8.380 -0.076 0.013 0.423 101 E N 0.213 120.420 120.200 0.011 0.000 2.072 101 E HA -0.266 nan 4.350 nan 0.000 0.191 101 E C 1.517 178.112 176.600 -0.009 0.000 0.985 101 E CA 2.490 58.879 56.400 -0.017 0.000 0.801 101 E CB -0.317 29.391 29.700 0.014 0.000 0.750 101 E HN -0.605 7.751 8.360 -0.008 0.000 0.452 102 A N 0.077 122.925 122.820 0.047 0.000 1.884 102 A HA -0.318 nan 4.320 nan 0.000 0.219 102 A C 2.498 180.068 177.584 -0.024 0.000 1.197 102 A CA 3.183 55.290 52.037 0.116 0.000 0.637 102 A CB -0.854 18.322 19.000 0.293 0.000 0.827 102 A HN -0.068 8.111 8.150 0.049 0.000 0.450 103 L N -3.039 118.154 121.223 -0.051 0.000 2.046 103 L HA -0.435 nan 4.340 nan 0.000 0.208 103 L C 2.211 178.963 176.870 -0.196 0.000 1.077 103 L CA 3.178 57.878 54.840 -0.233 0.000 0.747 103 L CB -0.219 41.788 42.059 -0.087 0.000 0.896 103 L HN -0.257 8.000 8.230 0.046 0.000 0.432 104 V N -0.917 118.944 119.914 -0.088 0.000 2.343 104 V HA -0.446 nan 4.120 nan 0.000 0.247 104 V C 2.917 178.985 176.094 -0.043 0.000 1.051 104 V CA 3.813 66.090 62.300 -0.039 0.000 1.036 104 V CB -0.950 30.860 31.823 -0.021 0.000 0.654 104 V HN -0.593 7.563 8.190 -0.056 0.000 0.451 105 R N 0.450 120.904 120.500 -0.076 0.000 2.127 105 R HA -0.257 nan 4.340 nan 0.000 0.238 105 R C 1.829 178.084 176.300 -0.076 0.000 1.134 105 R CA 2.312 58.373 56.100 -0.065 0.000 0.975 105 R CB -0.416 29.856 30.300 -0.046 0.000 0.865 105 R HN 0.417 8.640 8.270 -0.078 0.000 0.447 106 Q N -4.899 114.799 119.800 -0.170 0.000 2.403 106 Q HA 0.072 nan 4.340 nan 0.000 0.203 106 Q C 0.694 176.577 176.000 -0.195 0.000 0.932 106 Q CA -0.592 55.079 55.803 -0.220 0.000 0.945 106 Q CB 0.264 28.713 28.738 -0.482 0.000 1.045 106 Q HN -0.640 7.376 8.270 -0.228 0.117 0.511 107 G N -2.307 106.422 108.800 -0.117 0.000 2.198 107 G HA2 -0.353 nan 3.960 nan 0.000 0.257 107 G HA3 -0.353 nan 3.960 nan 0.000 0.257 107 G C -0.637 174.026 174.900 -0.394 0.000 1.042 107 G CA 0.764 45.775 45.100 -0.148 0.000 0.791 107 G HN -0.062 7.999 8.290 -0.067 0.189 0.502 108 L N -2.721 118.307 121.223 -0.324 0.000 2.693 108 L HA 0.242 nan 4.340 nan 0.000 0.235 108 L C -1.883 174.862 176.870 -0.209 0.000 1.127 108 L CA -0.657 53.999 54.840 -0.307 0.000 0.914 108 L CB 0.264 42.126 42.059 -0.328 0.000 1.193 108 L HN -0.210 7.837 8.230 -0.276 0.017 0.502 109 A N -3.550 119.162 122.820 -0.180 0.000 2.612 109 A HA 0.290 nan 4.320 nan 0.000 0.293 109 A C -2.577 174.977 177.584 -0.049 0.000 1.075 109 A CA -0.624 51.353 52.037 -0.101 0.000 0.680 109 A CB 2.747 21.718 19.000 -0.048 0.000 1.279 109 A HN -0.815 7.170 8.150 -0.181 0.056 0.411 110 K N -1.065 119.321 120.400 -0.025 0.000 2.208 110 K HA 0.555 nan 4.320 nan 0.000 0.247 110 K C -0.632 175.993 176.600 0.041 0.000 0.953 110 K CA -1.939 54.389 56.287 0.069 0.000 0.837 110 K CB 2.526 35.039 32.500 0.022 0.000 1.131 110 K HN -0.187 8.037 8.250 -0.044 0.000 0.431 111 V N 2.661 122.611 119.914 0.060 0.000 2.479 111 V HA 0.020 nan 4.120 nan 0.000 0.281 111 V C -1.069 174.997 176.094 -0.047 0.000 1.031 111 V CA 0.754 63.064 62.300 0.016 0.000 1.038 111 V CB -1.401 30.431 31.823 0.016 0.000 0.981 111 V HN -0.004 8.608 8.190 0.113 -0.355 0.478 112 A N 7.292 130.058 122.820 -0.090 0.000 2.583 112 A HA 0.380 nan 4.320 nan 0.000 0.289 112 A C -2.241 175.207 177.584 -0.227 0.000 1.151 112 A CA -0.418 51.457 52.037 -0.270 0.000 0.695 112 A CB 2.776 21.480 19.000 -0.492 0.000 1.290 112 A HN -0.264 7.743 8.150 -0.028 0.126 0.419 113 Y N -5.550 114.599 120.300 -0.251 0.000 3.078 113 Y HA -0.277 nan 4.550 nan 0.000 0.202 113 Y C -0.815 174.631 175.900 -0.757 0.000 1.322 113 Y CA -0.364 57.377 58.100 -0.599 0.000 1.118 113 Y CB -2.882 35.354 38.460 -0.372 0.000 1.343 113 Y HN 0.022 7.869 8.280 -0.722 0.000 0.499 114 V N 0.611 120.277 119.914 -0.413 0.000 2.326 114 V HA -0.089 nan 4.120 nan 0.000 0.249 114 V C -0.384 175.606 176.094 -0.173 0.000 1.114 114 V CA -0.619 61.551 62.300 -0.216 0.000 1.028 114 V CB -2.033 29.744 31.823 -0.076 0.000 1.170 114 V HN -0.424 7.560 8.190 -0.343 0.000 0.494 115 Y N 6.789 127.143 120.300 0.091 0.000 2.331 115 Y HA 0.180 nan 4.550 nan 0.000 0.338 115 Y C -0.511 175.422 175.900 0.056 0.000 0.992 115 Y CA -2.181 55.960 58.100 0.068 0.000 1.121 115 Y CB 1.406 39.904 38.460 0.063 0.000 1.184 115 Y HN -0.370 7.852 8.280 -0.098 0.000 0.469 116 K N 5.546 126.068 120.400 0.203 0.000 2.202 116 K HA 0.182 nan 4.320 nan 0.000 0.264 116 K C -0.791 175.875 176.600 0.111 0.000 1.010 116 K CA -1.602 54.761 56.287 0.126 0.000 0.940 116 K CB -0.365 32.190 32.500 0.093 0.000 0.983 116 K HN 0.337 8.716 8.250 0.215 0.000 0.475 117 P HA 0.149 nan 4.420 nan 0.000 0.254 117 P C -1.317 176.038 177.300 0.091 0.000 1.494 117 P CA -0.256 62.891 63.100 0.078 0.000 0.961 117 P CB 0.336 32.071 31.700 0.059 0.000 1.493 118 N N 2.743 121.510 118.700 0.112 0.000 3.303 118 N HA 0.011 nan 4.740 nan 0.000 0.304 118 N C -1.495 174.090 175.510 0.125 0.000 1.302 118 N CA -0.398 52.721 53.050 0.115 0.000 1.213 118 N CB -1.445 37.110 38.487 0.112 0.000 1.481 118 N HN -0.203 8.165 8.380 0.129 0.090 0.546 119 N N -2.092 116.682 118.700 0.123 0.000 2.301 119 N HA 0.133 nan 4.740 nan 0.000 0.247 119 N C 1.068 176.638 175.510 0.101 0.000 1.347 119 N CA -0.554 52.574 53.050 0.130 0.000 0.844 119 N CB 0.316 38.860 38.487 0.094 0.000 1.332 119 N HN -0.424 7.955 8.380 0.103 0.063 0.494 120 T N 3.829 118.411 114.554 0.048 0.000 2.685 120 T HA -0.288 nan 4.350 nan 0.000 0.268 120 T C 0.926 175.527 174.700 -0.165 0.000 1.034 120 T CA 4.691 66.718 62.100 -0.122 0.000 1.149 120 T CB -0.286 68.404 68.868 -0.298 0.000 0.860 120 T HN -0.069 8.616 8.240 0.093 -0.389 0.449 121 H N -1.803 117.300 119.070 0.055 0.000 2.519 121 H HA 0.429 nan 4.556 nan 0.000 0.289 121 H C 0.338 175.725 175.328 0.098 0.000 1.040 121 H CA -2.501 53.541 56.048 -0.010 0.000 1.165 121 H CB -0.819 28.777 29.762 -0.276 0.000 1.462 121 H HN -0.555 7.695 8.280 -0.024 0.016 0.555 122 E N 1.402 121.713 120.200 0.186 0.000 2.070 122 E HA -0.476 nan 4.350 nan 0.000 0.197 122 E C 1.640 178.299 176.600 0.098 0.000 1.004 122 E CA 4.167 60.647 56.400 0.133 0.000 0.805 122 E CB -0.076 29.678 29.700 0.091 0.000 0.744 122 E HN -0.266 8.006 8.360 0.147 0.176 0.451 123 Q N -3.137 116.721 119.800 0.098 0.000 2.167 123 Q HA -0.279 nan 4.340 nan 0.000 0.202 123 Q C 2.385 178.435 176.000 0.083 0.000 0.970 123 Q CA 2.900 58.745 55.803 0.071 0.000 0.855 123 Q CB -1.272 27.505 28.738 0.064 0.000 0.911 123 Q HN 0.324 8.657 8.270 0.105 0.000 0.438 124 H N 1.440 120.531 119.070 0.034 0.000 2.293 124 H HA -0.185 nan 4.556 nan 0.000 0.300 124 H C 2.373 177.702 175.328 0.001 0.000 1.082 124 H CA 3.176 59.229 56.048 0.007 0.000 1.308 124 H CB -0.366 29.388 29.762 -0.013 0.000 1.375 124 H HN -0.213 8.191 8.280 0.234 0.016 0.495 125 L N -1.825 119.336 121.223 -0.104 0.000 2.131 125 L HA -0.395 nan 4.340 nan 0.000 0.210 125 L C 2.330 179.134 176.870 -0.110 0.000 1.092 125 L CA 2.973 57.727 54.840 -0.144 0.000 0.759 125 L CB -0.584 41.485 42.059 0.017 0.000 0.903 125 L HN 0.010 8.294 8.230 0.091 0.000 0.435 126 R N -0.911 119.554 120.500 -0.059 0.000 2.075 126 R HA -0.377 nan 4.340 nan 0.000 0.232 126 R C 2.136 178.377 176.300 -0.098 0.000 1.126 126 R CA 4.032 60.094 56.100 -0.064 0.000 0.963 126 R CB -0.139 30.140 30.300 -0.036 0.000 0.858 126 R HN 0.250 8.412 8.270 -0.019 0.096 0.435 127 K N -0.646 119.696 120.400 -0.097 0.000 2.147 127 K HA -0.304 nan 4.320 nan 0.000 0.205 127 K C 2.595 179.117 176.600 -0.131 0.000 1.049 127 K CA 3.127 59.355 56.287 -0.099 0.000 0.936 127 K CB -0.714 31.750 32.500 -0.059 0.000 0.722 127 K HN 0.007 8.209 8.250 -0.080 0.000 0.446 128 S N 0.480 116.072 115.700 -0.180 0.000 2.406 128 S HA -0.237 nan 4.470 nan 0.000 0.228 128 S C 1.735 176.260 174.600 -0.125 0.000 1.020 128 S CA 3.907 62.008 58.200 -0.165 0.000 0.965 128 S CB -0.351 62.714 63.200 -0.226 0.000 0.798 128 S HN -0.419 7.743 8.310 -0.231 0.009 0.488 129 E N 2.445 122.572 120.200 -0.123 0.000 2.107 129 E HA -0.240 nan 4.350 nan 0.000 0.191 129 E C 1.899 178.331 176.600 -0.280 0.000 0.982 129 E CA 2.883 59.210 56.400 -0.122 0.000 0.809 129 E CB -0.060 29.593 29.700 -0.078 0.000 0.756 129 E HN -0.345 7.845 8.360 -0.126 0.094 0.459 130 A N -0.693 121.983 122.820 -0.240 0.000 1.902 130 A HA -0.299 nan 4.320 nan 0.000 0.217 130 A C 2.200 179.645 177.584 -0.232 0.000 1.181 130 A CA 3.301 55.182 52.037 -0.261 0.000 0.623 130 A CB -0.906 17.988 19.000 -0.176 0.000 0.818 130 A HN 0.093 8.133 8.150 -0.182 0.000 0.443 131 Q N -0.540 119.161 119.800 -0.165 0.000 2.079 131 Q HA -0.291 nan 4.340 nan 0.000 0.200 131 Q C 2.230 178.161 176.000 -0.116 0.000 0.974 131 Q CA 2.300 58.032 55.803 -0.120 0.000 0.840 131 Q CB -0.585 28.102 28.738 -0.085 0.000 0.898 131 Q HN -0.379 7.794 8.270 -0.151 0.007 0.430 132 A N -0.574 122.175 122.820 -0.118 0.000 1.902 132 A HA -0.312 nan 4.320 nan 0.000 0.217 132 A C 2.148 179.672 177.584 -0.099 0.000 1.181 132 A CA 3.174 55.189 52.037 -0.036 0.000 0.623 132 A CB -0.702 18.352 19.000 0.091 0.000 0.818 132 A HN -0.250 7.824 8.150 -0.127 0.000 0.443 133 K N -1.349 118.768 120.400 -0.472 0.000 2.026 133 K HA -0.330 nan 4.320 nan 0.000 0.208 133 K C 2.911 179.372 176.600 -0.231 0.000 1.048 133 K CA 3.427 59.342 56.287 -0.619 0.000 0.929 133 K CB -0.170 31.771 32.500 -0.931 0.000 0.713 133 K HN -0.039 7.890 8.250 -0.536 0.000 0.439 134 K N 0.261 120.539 120.400 -0.203 0.000 2.113 134 K HA -0.342 nan 4.320 nan 0.000 0.208 134 K C 2.338 178.900 176.600 -0.064 0.000 1.047 134 K CA 3.054 59.270 56.287 -0.117 0.000 0.928 134 K CB 0.068 32.503 32.500 -0.108 0.000 0.716 134 K HN 0.051 8.043 8.250 -0.252 0.107 0.446 135 E N -4.507 115.664 120.200 -0.049 0.000 2.479 135 E HA -0.053 nan 4.350 nan 0.000 0.193 135 E C -0.964 175.646 176.600 0.017 0.000 1.049 135 E CA -0.280 56.112 56.400 -0.014 0.000 0.870 135 E CB 0.217 29.911 29.700 -0.011 0.000 0.944 135 E HN -0.556 7.657 8.360 -0.069 0.106 0.492 136 K N -3.734 116.689 120.400 0.038 0.000 3.077 136 K HA -0.400 nan 4.320 nan 0.000 0.264 136 K C -0.359 176.303 176.600 0.104 0.000 1.008 136 K CA 0.442 56.790 56.287 0.101 0.000 0.740 136 K CB -2.962 29.576 32.500 0.063 0.000 1.273 136 K HN 0.069 8.086 8.250 0.001 0.234 0.477 137 L N -1.866 119.432 121.223 0.126 0.000 2.380 137 L HA 0.035 nan 4.340 nan 0.000 0.273 137 L C 1.106 177.907 176.870 -0.115 0.000 1.138 137 L CA 0.478 55.335 54.840 0.029 0.000 0.832 137 L CB 0.268 42.339 42.059 0.020 0.000 1.124 137 L HN 0.136 8.467 8.230 0.169 0.000 0.454 138 N N 2.517 121.065 118.700 -0.253 0.000 1.366 138 N HA -0.585 nan 4.740 nan 0.000 0.141 138 N C 2.283 177.215 175.510 -0.963 0.000 0.460 138 N CA 3.365 55.991 53.050 -0.707 0.000 1.090 138 N CB -1.181 36.783 38.487 -0.873 0.000 1.396 138 N HN 0.464 8.763 8.380 -0.136 0.000 0.443 139 I N 0.716 120.552 120.570 -1.224 0.000 2.381 139 I HA -0.402 nan 4.170 nan 0.000 0.255 139 I C 1.188 176.811 176.117 -0.823 0.000 1.140 139 I CA 3.250 63.934 61.300 -1.026 0.000 1.404 139 I CB 0.043 37.328 38.000 -1.191 0.000 1.075 139 I HN 0.115 7.619 8.210 -1.176 0.000 0.433 140 W N -2.638 118.545 121.300 -0.195 0.000 3.316 140 W HA -0.006 nan 4.660 nan 0.000 0.327 140 W C -0.368 176.109 176.519 -0.070 0.000 1.232 140 W CA -1.082 56.198 57.345 -0.108 0.000 1.805 140 W CB 0.261 29.657 29.460 -0.108 0.000 1.090 140 W HN 0.144 7.829 8.180 -0.583 0.145 0.654 141 S N 0.000 115.736 115.700 0.061 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.244 58.200 0.074 0.000 1.107 141 S CB 0.000 63.233 63.200 0.055 0.000 0.593 141 S HN 0.000 8.109 8.310 -0.060 0.165 0.517