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 3mcw_1_A DATA FIRST_RESID 3 DATA SEQUENCE APLRFSSDKP LLLLIDXQQA VDDPSWGPRN HPQAEQACAG LLQAWRARGL DATA SEQUENCE PLIHIRHDSV EPNSTYRPGQ PGHAFKPEVE PRPGETVIAK QTNSAFIGTG DATA SEQUENCE LEALLRANGW LELVVAGVST SNSVEATVRX AGNLGFAVCL AEDGCFTFDK DATA SEQUENCE TDWHGRRRSA DEVHAXSLAN LDGEYCRVCG SADILAALGN IAGAA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.568 177.584 -0.027 0.000 1.274 3 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 3 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 4 P HA 0.438 nan 4.420 nan 0.000 0.271 4 P C -0.260 177.001 177.300 -0.066 0.000 1.218 4 P CA -0.423 62.653 63.100 -0.040 0.000 0.780 4 P CB 0.510 32.191 31.700 -0.032 0.000 0.901 5 L N 2.534 123.700 121.223 -0.094 0.000 2.540 5 L HA 0.104 4.440 4.340 -0.007 0.000 0.276 5 L C 0.472 177.215 176.870 -0.212 0.000 1.212 5 L CA 0.807 55.546 54.840 -0.168 0.000 0.893 5 L CB -0.229 41.698 42.059 -0.220 0.000 1.138 5 L HN 0.518 nan 8.230 nan 0.000 0.491 6 R N 4.551 124.914 120.500 -0.228 0.000 2.538 6 R HA 0.361 4.697 4.340 -0.007 0.000 0.292 6 R C -1.345 174.831 176.300 -0.206 0.000 1.008 6 R CA -0.727 55.263 56.100 -0.184 0.000 0.896 6 R CB 0.748 31.010 30.300 -0.063 0.000 1.187 6 R HN 0.480 nan 8.270 nan 0.000 0.440 7 F N 1.664 121.635 119.950 0.035 0.000 2.471 7 F HA 0.109 4.634 4.527 -0.005 0.000 0.353 7 F C 1.565 177.390 175.800 0.042 0.000 1.113 7 F CA 0.368 58.397 58.000 0.048 0.000 1.262 7 F CB 1.585 40.614 39.000 0.048 0.000 1.146 7 F HN 0.557 nan 8.300 nan 0.000 0.578 8 S N 0.004 115.855 115.700 0.253 0.000 2.470 8 S HA -0.018 4.447 4.470 -0.007 0.000 0.225 8 S C 0.681 175.367 174.600 0.145 0.000 1.006 8 S CA 0.500 58.792 58.200 0.154 0.000 0.934 8 S CB -0.144 63.130 63.200 0.125 0.000 0.778 8 S HN 0.652 nan 8.310 nan 0.000 0.517 9 S N 1.555 117.361 115.700 0.177 0.000 2.689 9 S HA 0.430 4.896 4.470 -0.007 0.000 0.306 9 S C -0.251 174.401 174.600 0.087 0.000 1.104 9 S CA -0.582 57.691 58.200 0.121 0.000 0.973 9 S CB 1.543 64.819 63.200 0.127 0.000 1.121 9 S HN 0.160 nan 8.310 nan 0.000 0.523 10 D N -0.851 119.580 120.400 0.051 0.000 2.340 10 D HA 0.084 4.720 4.640 -0.007 0.000 0.217 10 D C 0.394 176.671 176.300 -0.037 0.000 1.081 10 D CA -0.126 53.876 54.000 0.004 0.000 0.842 10 D CB -0.325 40.482 40.800 0.011 0.000 0.934 10 D HN 0.763 nan 8.370 nan 0.000 0.511 11 K N -0.115 120.281 120.400 -0.006 0.000 3.320 11 K HA 0.308 4.624 4.320 -0.007 0.000 0.194 11 K C -2.869 173.728 176.600 -0.005 0.000 1.085 11 K CA -1.329 54.965 56.287 0.012 0.000 0.901 11 K CB 0.861 33.469 32.500 0.181 0.000 0.765 11 K HN -0.104 nan 8.250 nan 0.000 0.480 12 P HA -0.039 nan 4.420 nan 0.000 0.268 12 P C -0.527 176.837 177.300 0.106 0.000 1.205 12 P CA -0.199 62.842 63.100 -0.099 0.000 0.771 12 P CB 1.065 32.413 31.700 -0.586 0.000 0.858 13 L N 3.904 125.148 121.223 0.034 0.000 2.296 13 L HA 0.402 4.738 4.340 -0.007 0.000 0.286 13 L C -0.472 176.217 176.870 -0.302 0.000 1.023 13 L CA -1.242 53.519 54.840 -0.133 0.000 0.812 13 L CB 1.184 43.066 42.059 -0.295 0.000 1.223 13 L HN 0.181 nan 8.230 nan 0.000 0.421 14 L N 5.714 126.520 121.223 -0.694 0.000 2.281 14 L HA 0.400 4.736 4.340 -0.007 0.000 0.285 14 L C -0.993 175.498 176.870 -0.631 0.000 1.074 14 L CA 0.079 54.309 54.840 -1.017 0.000 0.817 14 L CB 1.215 42.202 42.059 -1.787 0.000 1.168 14 L HN 0.634 nan 8.230 nan 0.000 0.434 15 L N 6.569 127.514 121.223 -0.463 0.000 2.318 15 L HA 0.495 4.831 4.340 -0.007 0.000 0.277 15 L C -1.198 175.499 176.870 -0.289 0.000 1.008 15 L CA -0.048 54.583 54.840 -0.347 0.000 0.846 15 L CB 0.927 42.822 42.059 -0.275 0.000 1.220 15 L HN 0.528 nan 8.230 nan 0.000 0.423 16 L N 6.020 127.077 121.223 -0.277 0.000 2.265 16 L HA 0.470 4.806 4.340 -0.007 0.000 0.289 16 L C -0.548 176.287 176.870 -0.059 0.000 1.033 16 L CA -0.537 54.205 54.840 -0.165 0.000 0.814 16 L CB 1.262 43.225 42.059 -0.159 0.000 1.203 16 L HN 0.419 nan 8.230 nan 0.000 0.423 17 I N 3.298 123.839 120.570 -0.049 0.000 2.307 17 I HA 0.323 4.489 4.170 -0.007 0.000 0.289 17 I C -0.105 176.015 176.117 0.004 0.000 1.021 17 I CA -0.154 61.125 61.300 -0.036 0.000 1.224 17 I CB 0.494 38.439 38.000 -0.092 0.000 1.376 17 I HN 0.600 nan 8.210 nan 0.000 0.470 21 Q N 0.270 120.044 119.800 -0.045 0.000 2.364 21 Q HA -0.132 4.204 4.340 -0.007 0.000 0.209 21 Q C 1.696 177.682 176.000 -0.023 0.000 0.977 21 Q CA 1.274 57.075 55.803 -0.004 0.000 0.885 21 Q CB -0.057 28.683 28.738 0.003 0.000 0.941 21 Q HN 0.699 nan 8.270 nan 0.000 0.464 22 A N 1.017 123.751 122.820 -0.143 0.000 1.927 22 A HA -0.213 4.102 4.320 -0.007 0.000 0.220 22 A C 2.294 179.890 177.584 0.021 0.000 1.185 22 A CA 1.951 53.866 52.037 -0.203 0.000 0.639 22 A CB -1.013 17.474 19.000 -0.855 0.000 0.820 22 A HN 0.385 nan 8.150 nan 0.000 0.451 23 V N -2.707 117.184 119.914 -0.037 0.000 3.305 23 V HA -0.066 4.050 4.120 -0.007 0.000 0.269 23 V C 1.032 177.319 176.094 0.322 0.000 1.157 23 V CA 1.894 64.216 62.300 0.036 0.000 1.157 23 V CB -0.651 31.222 31.823 0.084 0.000 0.772 23 V HN 0.391 nan 8.190 nan 0.000 0.498 24 D N 0.378 120.924 120.400 0.244 0.000 2.347 24 D HA 0.013 4.649 4.640 -0.007 0.000 0.215 24 D C 0.848 177.277 176.300 0.215 0.000 0.976 24 D CA 0.539 54.670 54.000 0.218 0.000 0.884 24 D CB -0.227 40.647 40.800 0.124 0.000 0.915 24 D HN 0.591 nan 8.370 nan 0.000 0.526 25 D N 1.240 121.795 120.400 0.259 0.000 2.458 25 D HA -0.025 4.611 4.640 -0.007 0.000 0.243 25 D C -1.512 174.859 176.300 0.118 0.000 1.146 25 D CA -1.398 52.684 54.000 0.136 0.000 0.877 25 D CB 2.081 42.900 40.800 0.032 0.000 1.176 25 D HN -0.060 nan 8.370 nan 0.000 0.461 26 P HA -0.058 nan 4.420 nan 0.000 0.225 26 P C 1.021 178.300 177.300 -0.035 0.000 1.148 26 P CA 0.549 63.672 63.100 0.037 0.000 0.779 26 P CB 0.227 31.937 31.700 0.016 0.000 0.780 27 S N -1.745 113.856 115.700 -0.165 0.000 2.507 27 S HA -0.096 4.370 4.470 -0.007 0.000 0.235 27 S C 1.226 175.592 174.600 -0.390 0.000 0.988 27 S CA 0.568 58.597 58.200 -0.286 0.000 0.944 27 S CB -0.968 62.010 63.200 -0.369 0.000 0.762 27 S HN 0.360 nan 8.310 nan 0.000 0.526 28 W N 2.068 123.231 121.300 -0.228 0.000 2.595 28 W HA 0.294 4.951 4.660 -0.006 0.000 0.257 28 W C 1.542 177.872 176.519 -0.315 0.000 1.267 28 W CA 0.568 57.626 57.345 -0.479 0.000 1.300 28 W CB -0.444 28.368 29.460 -1.080 0.000 1.120 28 W HN 0.444 nan 8.180 nan 0.000 0.618 29 G N -0.150 108.702 108.800 0.088 0.000 2.760 29 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.246 29 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.246 29 G C -2.755 172.335 174.900 0.318 0.000 1.359 29 G CA -1.340 43.858 45.100 0.163 0.000 0.861 29 G HN -0.181 nan 8.290 nan 0.000 0.541 30 P HA 0.442 nan 4.420 nan 0.000 0.271 30 P C 0.051 177.534 177.300 0.305 0.000 1.218 30 P CA -0.113 63.128 63.100 0.235 0.000 0.780 30 P CB 0.531 32.310 31.700 0.132 0.000 0.901 31 R N 1.252 121.861 120.500 0.183 0.000 2.873 31 R HA 0.601 4.937 4.340 -0.007 0.000 0.264 31 R C -0.014 176.244 176.300 -0.070 0.000 1.026 31 R CA -0.952 55.152 56.100 0.006 0.000 1.002 31 R CB 0.854 31.103 30.300 -0.085 0.000 1.174 31 R HN 0.366 nan 8.270 nan 0.000 0.488 32 N N -0.494 118.126 118.700 -0.133 0.000 2.643 32 N HA 0.097 4.833 4.740 -0.007 0.000 0.305 32 N C -0.652 174.778 175.510 -0.133 0.000 1.283 32 N CA -0.576 52.379 53.050 -0.158 0.000 0.946 32 N CB -0.041 38.270 38.487 -0.294 0.000 1.149 32 N HN 0.902 nan 8.380 nan 0.000 0.600 33 H N -1.048 117.900 119.070 -0.203 0.000 2.604 33 H HA -0.063 4.489 4.556 -0.008 0.000 0.324 33 H C -1.500 173.684 175.328 -0.240 0.000 1.068 33 H CA -0.026 55.906 56.048 -0.194 0.000 1.091 33 H CB -0.812 28.851 29.762 -0.165 0.000 1.611 33 H HN 0.562 nan 8.280 nan 0.000 0.387 34 P HA -0.172 nan 4.420 nan 0.000 0.222 34 P C 0.845 178.056 177.300 -0.148 0.000 1.147 34 P CA 1.289 64.287 63.100 -0.168 0.000 0.790 34 P CB 0.336 31.971 31.700 -0.109 0.000 0.780 35 Q N -1.013 118.716 119.800 -0.119 0.000 2.201 35 Q HA 0.351 4.686 4.340 -0.007 0.000 0.217 35 Q C 1.847 177.799 176.000 -0.081 0.000 0.860 35 Q CA -0.027 55.719 55.803 -0.096 0.000 0.984 35 Q CB -0.558 28.128 28.738 -0.085 0.000 1.095 35 Q HN 0.122 nan 8.270 nan 0.000 0.477 36 A N 0.348 123.127 122.820 -0.069 0.000 1.908 36 A HA -0.259 4.057 4.320 -0.007 0.000 0.218 36 A C 1.722 179.333 177.584 0.045 0.000 1.181 36 A CA 1.694 53.748 52.037 0.027 0.000 0.627 36 A CB -0.127 18.990 19.000 0.196 0.000 0.818 36 A HN 0.319 nan 8.150 nan 0.000 0.445 37 E N -0.661 119.552 120.200 0.022 0.000 2.085 37 E HA -0.141 4.205 4.350 -0.007 0.000 0.194 37 E C 2.412 179.025 176.600 0.021 0.000 0.994 37 E CA 1.598 58.022 56.400 0.041 0.000 0.801 37 E CB -0.408 29.306 29.700 0.024 0.000 0.743 37 E HN 0.580 nan 8.360 nan 0.000 0.453 38 Q N -0.532 119.266 119.800 -0.003 0.000 2.124 38 Q HA -0.072 4.264 4.340 -0.007 0.000 0.202 38 Q C 2.322 178.323 176.000 0.001 0.000 0.977 38 Q CA 1.156 56.956 55.803 -0.004 0.000 0.850 38 Q CB -0.599 28.129 28.738 -0.017 0.000 0.901 38 Q HN 0.556 nan 8.270 nan 0.000 0.429 39 A N -0.182 122.636 122.820 -0.004 0.000 1.902 39 A HA -0.188 4.128 4.320 -0.007 0.000 0.217 39 A C 2.447 180.039 177.584 0.015 0.000 1.181 39 A CA 1.609 53.647 52.037 0.002 0.000 0.623 39 A CB -1.137 17.855 19.000 -0.012 0.000 0.818 39 A HN 0.652 nan 8.150 nan 0.000 0.443 40 C N -0.971 118.340 119.300 0.017 0.000 2.429 40 C HA 0.039 4.495 4.460 -0.007 0.000 0.277 40 C C 3.317 178.310 174.990 0.005 0.000 1.262 40 C CA 0.774 59.795 59.018 0.004 0.000 1.733 40 C CB -1.374 26.377 27.740 0.018 0.000 2.010 40 C HN 0.701 nan 8.230 nan 0.000 0.483 41 A N 0.774 123.604 122.820 0.018 0.000 1.933 41 A HA 0.040 4.356 4.320 -0.007 0.000 0.218 41 A C 2.395 179.998 177.584 0.032 0.000 1.175 41 A CA 2.106 54.156 52.037 0.022 0.000 0.628 41 A CB -1.182 17.829 19.000 0.020 0.000 0.814 41 A HN 0.560 nan 8.150 nan 0.000 0.444 42 G N -0.245 108.576 108.800 0.035 0.000 2.418 42 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.217 42 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.217 42 G C 1.557 176.514 174.900 0.094 0.000 1.158 42 G CA 1.004 46.135 45.100 0.053 0.000 0.771 42 G HN 0.433 nan 8.290 nan 0.000 0.545 43 L N -0.406 120.874 121.223 0.095 0.000 2.017 43 L HA -0.016 4.320 4.340 -0.007 0.000 0.208 43 L C 2.681 179.668 176.870 0.194 0.000 1.073 43 L CA 0.523 55.465 54.840 0.169 0.000 0.745 43 L CB -0.446 41.624 42.059 0.017 0.000 0.894 43 L HN 0.220 nan 8.230 nan 0.000 0.432 44 L N -0.538 120.718 121.223 0.055 0.000 2.046 44 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 44 L C 2.637 179.571 176.870 0.106 0.000 1.077 44 L CA 1.778 56.640 54.840 0.037 0.000 0.747 44 L CB -0.698 41.357 42.059 -0.007 0.000 0.896 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 Q N -0.335 119.517 119.800 0.086 0.000 2.119 45 Q HA -0.085 4.251 4.340 -0.007 0.000 0.201 45 Q C 2.309 178.359 176.000 0.083 0.000 0.972 45 Q CA 1.620 57.465 55.803 0.070 0.000 0.847 45 Q CB -0.609 28.156 28.738 0.046 0.000 0.903 45 Q HN 0.667 nan 8.270 nan 0.000 0.433 46 A N 0.340 123.231 122.820 0.120 0.000 1.902 46 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 46 A C 1.944 179.552 177.584 0.040 0.000 1.181 46 A CA 0.890 52.971 52.037 0.075 0.000 0.623 46 A CB -1.005 18.051 19.000 0.093 0.000 0.818 46 A HN 0.468 nan 8.150 nan 0.000 0.443 47 W N 0.108 121.367 121.300 -0.068 0.000 2.355 47 W HA -0.158 4.496 4.660 -0.010 0.000 0.309 47 W C 2.640 179.106 176.519 -0.088 0.000 1.206 47 W CA 1.690 58.975 57.345 -0.100 0.000 1.284 47 W CB -0.295 29.082 29.460 -0.138 0.000 1.145 47 W HN 0.403 nan 8.180 nan 0.000 0.502 48 R N -0.024 120.554 120.500 0.130 0.000 2.073 48 R HA -0.135 4.201 4.340 -0.007 0.000 0.234 48 R C 2.404 178.708 176.300 0.007 0.000 1.134 48 R CA 1.767 57.898 56.100 0.052 0.000 0.952 48 R CB -0.935 29.393 30.300 0.046 0.000 0.850 48 R HN 0.027 nan 8.270 nan 0.000 0.433 49 A N 1.026 123.845 122.820 -0.001 0.000 1.972 49 A HA -0.147 4.169 4.320 -0.007 0.000 0.219 49 A C 1.928 179.479 177.584 -0.054 0.000 1.169 49 A CA 1.239 53.262 52.037 -0.023 0.000 0.635 49 A CB -0.251 18.737 19.000 -0.019 0.000 0.810 49 A HN 0.222 nan 8.150 nan 0.000 0.446 50 R N -1.593 118.848 120.500 -0.098 0.000 2.300 50 R HA 0.209 4.545 4.340 -0.007 0.000 0.199 50 R C 1.140 177.362 176.300 -0.129 0.000 0.920 50 R CA 0.479 56.492 56.100 -0.145 0.000 1.046 50 R CB -0.016 30.130 30.300 -0.256 0.000 0.984 50 R HN 0.645 nan 8.270 nan 0.000 0.493 51 G N 1.712 110.459 108.800 -0.089 0.000 2.221 51 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.265 51 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.265 51 G C -0.006 174.846 174.900 -0.080 0.000 1.041 51 G CA 0.038 45.102 45.100 -0.059 0.000 0.807 51 G HN 0.151 nan 8.290 nan 0.000 0.502 52 L N 0.053 121.194 121.223 -0.138 0.000 2.416 52 L HA 0.498 4.834 4.340 -0.007 0.000 0.262 52 L C -1.596 175.272 176.870 -0.003 0.000 1.093 52 L CA -2.416 52.324 54.840 -0.166 0.000 0.801 52 L CB 0.924 42.642 42.059 -0.569 0.000 1.191 52 L HN -0.092 nan 8.230 nan 0.000 0.459 53 P HA 0.250 nan 4.420 nan 0.000 0.271 53 P C -1.366 175.782 177.300 -0.253 0.000 1.216 53 P CA -0.139 62.739 63.100 -0.371 0.000 0.776 53 P CB 0.697 31.791 31.700 -1.011 0.000 0.881 54 L N 0.814 121.825 121.223 -0.353 0.000 2.505 54 L HA 0.716 5.052 4.340 -0.007 0.000 0.259 54 L C -1.348 175.279 176.870 -0.405 0.000 0.952 54 L CA -0.551 54.048 54.840 -0.400 0.000 0.840 54 L CB 1.704 43.544 42.059 -0.365 0.000 1.358 54 L HN 0.162 nan 8.230 nan 0.000 0.409 55 I N 2.089 122.392 120.570 -0.444 0.000 2.534 55 I HA 0.416 4.582 4.170 -0.007 0.000 0.288 55 I C -0.804 175.076 176.117 -0.395 0.000 1.077 55 I CA -0.558 60.546 61.300 -0.328 0.000 1.051 55 I CB 1.951 39.812 38.000 -0.232 0.000 1.234 55 I HN 0.660 nan 8.210 nan 0.000 0.425 56 H N 6.246 125.211 119.070 -0.175 0.000 2.562 56 H HA 0.408 4.961 4.556 -0.006 0.000 0.314 56 H C -0.475 174.837 175.328 -0.027 0.000 1.079 56 H CA -0.487 55.468 56.048 -0.154 0.000 1.349 56 H CB 1.892 31.464 29.762 -0.317 0.000 1.432 56 H HN 0.221 nan 8.280 nan 0.000 0.479 57 I N 3.292 123.931 120.570 0.115 0.000 2.359 57 I HA 0.254 4.420 4.170 -0.007 0.000 0.294 57 I C 0.626 176.868 176.117 0.209 0.000 0.987 57 I CA -0.289 61.068 61.300 0.095 0.000 1.225 57 I CB 1.336 39.319 38.000 -0.028 0.000 1.366 57 I HN 0.421 nan 8.210 nan 0.000 0.466 58 R N 4.024 124.617 120.500 0.154 0.000 2.562 58 R HA 0.397 4.733 4.340 -0.007 0.000 0.298 58 R C -1.110 175.186 176.300 -0.007 0.000 0.961 58 R CA -0.795 55.320 56.100 0.026 0.000 0.881 58 R CB 1.469 31.760 30.300 -0.016 0.000 1.159 58 R HN 0.592 nan 8.270 nan 0.000 0.450 59 H N 1.673 120.662 119.070 -0.135 0.000 2.517 59 H HA 0.291 4.843 4.556 -0.007 0.000 0.317 59 H C -1.241 174.097 175.328 0.017 0.000 1.080 59 H CA -0.107 55.843 56.048 -0.164 0.000 1.301 59 H CB 0.972 30.434 29.762 -0.500 0.000 1.425 59 H HN 0.457 nan 8.280 nan 0.000 0.471 60 D N 2.155 122.312 120.400 -0.404 0.000 2.362 60 D HA 0.304 4.939 4.640 -0.007 0.000 0.247 60 D C -0.753 175.373 176.300 -0.291 0.000 1.050 60 D CA -0.446 53.466 54.000 -0.147 0.000 0.839 60 D CB 2.057 42.805 40.800 -0.087 0.000 1.283 60 D HN 0.402 nan 8.370 nan 0.000 0.477 61 S N 0.147 115.803 115.700 -0.072 0.000 2.542 61 S HA 0.453 4.919 4.470 -0.007 0.000 0.293 61 S C 0.422 175.008 174.600 -0.024 0.000 1.089 61 S CA -0.775 57.413 58.200 -0.021 0.000 0.961 61 S CB 1.346 64.620 63.200 0.123 0.000 1.062 61 S HN 0.254 nan 8.310 nan 0.000 0.483 62 V N -0.047 119.856 119.914 -0.018 0.000 3.542 62 V HA 0.563 4.679 4.120 -0.007 0.000 0.296 62 V C 0.537 176.633 176.094 0.003 0.000 1.364 62 V CA 0.548 62.838 62.300 -0.018 0.000 1.118 62 V CB -0.790 31.020 31.823 -0.022 0.000 0.972 62 V HN 0.854 nan 8.190 nan 0.000 0.430 63 E N 2.799 123.015 120.200 0.026 0.000 2.223 63 E HA 0.389 4.735 4.350 -0.007 0.000 0.282 63 E C -1.174 175.442 176.600 0.028 0.000 1.046 63 E CA -1.340 55.079 56.400 0.032 0.000 0.857 63 E CB 0.154 29.886 29.700 0.053 0.000 1.055 63 E HN 0.554 nan 8.360 nan 0.000 0.409 64 P HA -0.199 nan 4.420 nan 0.000 0.221 64 P C 0.966 178.269 177.300 0.004 0.000 1.145 64 P CA 1.744 64.847 63.100 0.004 0.000 0.795 64 P CB 0.042 31.740 31.700 -0.003 0.000 0.775 65 N N -0.572 118.132 118.700 0.006 0.000 2.299 65 N HA 0.046 4.782 4.740 -0.007 0.000 0.187 65 N C 0.948 176.458 175.510 -0.000 0.000 1.099 65 N CA 0.007 53.051 53.050 -0.009 0.000 0.867 65 N CB -0.156 38.316 38.487 -0.024 0.000 0.974 65 N HN 0.159 nan 8.380 nan 0.000 0.477 66 S N 0.374 116.105 115.700 0.052 0.000 2.548 66 S HA 0.193 4.659 4.470 -0.007 0.000 0.277 66 S C 1.792 176.459 174.600 0.112 0.000 1.315 66 S CA 0.353 58.628 58.200 0.124 0.000 1.050 66 S CB 0.602 63.939 63.200 0.229 0.000 0.918 66 S HN 0.615 nan 8.310 nan 0.000 0.497 67 T N 2.653 117.267 114.554 0.101 0.000 2.977 67 T HA -0.093 4.253 4.350 -0.007 0.000 0.271 67 T C 0.918 175.597 174.700 -0.036 0.000 1.105 67 T CA 1.130 63.239 62.100 0.015 0.000 1.116 67 T CB -0.565 68.313 68.868 0.017 0.000 0.878 67 T HN 0.757 nan 8.240 nan 0.000 0.509 68 Y N 1.556 121.985 120.300 0.215 0.000 2.493 68 Y HA 0.464 5.009 4.550 -0.007 0.000 0.275 68 Y C 1.646 177.660 175.900 0.191 0.000 1.183 68 Y CA -0.836 57.408 58.100 0.241 0.000 1.258 68 Y CB -0.587 38.068 38.460 0.325 0.000 1.108 68 Y HN 0.280 nan 8.280 nan 0.000 0.521 69 R N 1.804 122.433 120.500 0.214 0.000 2.484 69 R HA 0.190 4.526 4.340 -0.007 0.000 0.293 69 R C -2.804 173.461 176.300 -0.057 0.000 1.023 69 R CA -1.659 54.481 56.100 0.067 0.000 1.037 69 R CB -1.462 28.860 30.300 0.037 0.000 0.951 69 R HN 0.050 nan 8.270 nan 0.000 0.418 70 P HA 0.135 nan 4.420 nan 0.000 0.269 70 P C 0.884 178.050 177.300 -0.224 0.000 1.217 70 P CA 1.375 64.126 63.100 -0.582 0.000 0.783 70 P CB 0.779 32.161 31.700 -0.531 0.000 0.898 71 G N -0.160 108.546 108.800 -0.156 0.000 2.225 71 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.267 71 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.267 71 G C -0.204 174.690 174.900 -0.010 0.000 1.024 71 G CA 0.693 45.765 45.100 -0.046 0.000 0.784 71 G HN 0.759 nan 8.290 nan 0.000 0.507 72 Q N -2.892 116.919 119.800 0.018 0.000 2.553 72 Q HA 0.761 5.097 4.340 -0.007 0.000 0.293 72 Q C -2.238 173.792 176.000 0.050 0.000 1.038 72 Q CA -1.675 54.143 55.803 0.026 0.000 0.777 72 Q CB 0.473 29.219 28.738 0.013 0.000 1.487 72 Q HN -0.005 nan 8.270 nan 0.000 0.426 73 P HA -0.073 nan 4.420 nan 0.000 0.218 73 P C 1.054 178.366 177.300 0.020 0.000 1.148 73 P CA 1.970 65.088 63.100 0.029 0.000 0.822 73 P CB -0.008 31.702 31.700 0.017 0.000 0.784 74 G N -1.093 107.715 108.800 0.013 0.000 2.448 74 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.219 74 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.219 74 G C 1.585 176.459 174.900 -0.043 0.000 1.127 74 G CA 0.551 45.632 45.100 -0.031 0.000 0.766 74 G HN 0.366 nan 8.290 nan 0.000 0.552 75 H N 0.881 119.914 119.070 -0.062 0.000 2.495 75 H HA 0.327 4.879 4.556 -0.007 0.000 0.287 75 H C 1.664 176.915 175.328 -0.127 0.000 1.033 75 H CA 0.541 56.555 56.048 -0.056 0.000 1.307 75 H CB -0.028 29.722 29.762 -0.019 0.000 1.401 75 H HN 0.302 nan 8.280 nan 0.000 0.555 76 A N 0.837 123.581 122.820 -0.127 0.000 2.445 76 A HA 0.200 4.515 4.320 -0.007 0.000 0.242 76 A C -0.451 177.014 177.584 -0.199 0.000 1.075 76 A CA -0.342 51.610 52.037 -0.142 0.000 0.777 76 A CB -0.368 18.631 19.000 -0.003 0.000 1.013 76 A HN 0.240 nan 8.150 nan 0.000 0.493 77 F N 1.120 121.014 119.950 -0.093 0.000 2.553 77 F HA 0.123 4.646 4.527 -0.007 0.000 0.356 77 F C 1.289 177.070 175.800 -0.031 0.000 1.142 77 F CA 0.829 58.788 58.000 -0.068 0.000 1.322 77 F CB 0.574 39.516 39.000 -0.097 0.000 1.126 77 F HN 0.502 nan 8.300 nan 0.000 0.599 78 K N 4.847 125.370 120.400 0.204 0.000 2.436 78 K HA 0.015 4.331 4.320 -0.007 0.000 0.275 78 K C -1.524 175.140 176.600 0.108 0.000 0.999 78 K CA -1.000 55.364 56.287 0.128 0.000 0.980 78 K CB 0.226 32.803 32.500 0.129 0.000 0.919 78 K HN 0.295 nan 8.250 nan 0.000 0.484 79 P HA -0.161 nan 4.420 nan 0.000 0.220 79 P C 0.240 177.559 177.300 0.032 0.000 1.148 79 P CA 1.327 64.454 63.100 0.044 0.000 0.803 79 P CB 0.288 32.008 31.700 0.033 0.000 0.782 80 E N -0.120 120.104 120.200 0.039 0.000 2.204 80 E HA -0.097 4.249 4.350 -0.007 0.000 0.195 80 E C 1.354 177.970 176.600 0.027 0.000 0.990 80 E CA 1.271 57.690 56.400 0.031 0.000 0.821 80 E CB -0.390 29.331 29.700 0.036 0.000 0.750 80 E HN 0.267 nan 8.360 nan 0.000 0.477 81 V N -2.038 117.894 119.914 0.031 0.000 2.925 81 V HA 0.249 4.365 4.120 -0.007 0.000 0.361 81 V C -0.040 175.996 176.094 -0.097 0.000 1.361 81 V CA -0.675 61.630 62.300 0.009 0.000 1.184 81 V CB 0.064 31.916 31.823 0.048 0.000 1.245 81 V HN -0.018 nan 8.190 nan 0.000 0.575 82 E N 2.690 122.835 120.200 -0.093 0.000 2.415 82 E HA 0.263 4.609 4.350 -0.007 0.000 0.263 82 E C -2.224 174.159 176.600 -0.362 0.000 0.995 82 E CA -1.448 54.838 56.400 -0.190 0.000 0.915 82 E CB 0.827 30.489 29.700 -0.064 0.000 0.951 82 E HN 0.397 nan 8.360 nan 0.000 0.449 83 P HA 0.061 nan 4.420 nan 0.000 0.270 83 P C -0.861 176.283 177.300 -0.260 0.000 1.223 83 P CA 0.200 62.888 63.100 -0.688 0.000 0.785 83 P CB 0.653 31.794 31.700 -0.931 0.000 0.923 84 R N 1.522 121.939 120.500 -0.138 0.000 2.902 84 R HA 0.531 4.866 4.340 -0.007 0.000 0.258 84 R C -2.368 173.909 176.300 -0.038 0.000 1.071 84 R CA -2.137 53.926 56.100 -0.063 0.000 1.024 84 R CB 0.260 30.543 30.300 -0.028 0.000 1.184 84 R HN 0.307 nan 8.270 nan 0.000 0.492 85 P HA 0.011 nan 4.420 nan 0.000 0.265 85 P C 0.397 177.699 177.300 0.002 0.000 1.193 85 P CA 0.957 64.053 63.100 -0.007 0.000 0.765 85 P CB 0.546 32.245 31.700 -0.002 0.000 0.823 86 G N 1.648 110.452 108.800 0.008 0.000 2.225 86 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.254 86 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.254 86 G C 0.073 174.986 174.900 0.023 0.000 0.988 86 G CA -0.250 44.860 45.100 0.018 0.000 0.625 86 G HN 0.568 nan 8.290 nan 0.000 0.527 87 E N 1.267 121.480 120.200 0.021 0.000 2.354 87 E HA 0.420 4.765 4.350 -0.007 0.000 0.269 87 E C 0.087 176.720 176.600 0.055 0.000 1.036 87 E CA 0.075 56.501 56.400 0.043 0.000 0.876 87 E CB 0.570 30.326 29.700 0.094 0.000 1.009 87 E HN 0.161 nan 8.360 nan 0.000 0.416 88 T N 2.148 116.729 114.554 0.045 0.000 2.834 88 T HA 0.185 4.531 4.350 -0.007 0.000 0.298 88 T C -0.227 174.522 174.700 0.081 0.000 0.966 88 T CA -0.329 61.797 62.100 0.044 0.000 1.141 88 T CB 0.326 69.202 68.868 0.013 0.000 0.905 88 T HN 0.091 nan 8.240 nan 0.000 0.535 89 V N 5.530 125.490 119.914 0.077 0.000 2.487 89 V HA 0.486 4.602 4.120 -0.007 0.000 0.298 89 V C -0.125 176.018 176.094 0.083 0.000 1.028 89 V CA -0.820 61.544 62.300 0.105 0.000 0.860 89 V CB 1.600 33.488 31.823 0.109 0.000 0.991 89 V HN 0.787 nan 8.190 nan 0.000 0.427 90 I N 4.027 124.640 120.570 0.072 0.000 2.389 90 I HA 0.681 4.847 4.170 -0.007 0.000 0.288 90 I C 0.431 176.573 176.117 0.041 0.000 0.999 90 I CA -0.539 60.783 61.300 0.036 0.000 1.129 90 I CB 1.858 39.852 38.000 -0.011 0.000 1.288 90 I HN 0.684 nan 8.210 nan 0.000 0.444 91 A N 7.391 130.231 122.820 0.033 0.000 2.327 91 A HA 0.672 4.988 4.320 -0.007 0.000 0.283 91 A C -0.301 177.266 177.584 -0.028 0.000 1.127 91 A CA -0.416 51.629 52.037 0.014 0.000 0.810 91 A CB 0.637 19.651 19.000 0.024 0.000 1.066 91 A HN 0.798 nan 8.150 nan 0.000 0.492 92 K N 1.040 121.401 120.400 -0.065 0.000 2.444 92 K HA 0.588 4.904 4.320 -0.007 0.000 0.252 92 K C -0.622 175.847 176.600 -0.218 0.000 0.993 92 K CA -0.770 55.465 56.287 -0.086 0.000 0.847 92 K CB 1.609 34.088 32.500 -0.035 0.000 1.340 92 K HN 0.562 nan 8.250 nan 0.000 0.446 93 Q N 0.141 119.841 119.800 -0.168 0.000 2.164 93 Q HA 0.082 4.418 4.340 -0.007 0.000 0.226 93 Q C -0.164 175.804 176.000 -0.053 0.000 0.813 93 Q CA 0.116 55.778 55.803 -0.235 0.000 0.978 93 Q CB 1.620 30.281 28.738 -0.129 0.000 1.149 93 Q HN 0.887 nan 8.270 nan 0.000 0.489 94 T N -3.516 111.066 114.554 0.047 0.000 2.724 94 T HA 0.282 4.628 4.350 -0.007 0.000 0.274 94 T C 0.475 175.247 174.700 0.121 0.000 0.984 94 T CA -0.543 61.620 62.100 0.106 0.000 1.024 94 T CB 0.854 69.750 68.868 0.047 0.000 1.320 94 T HN -0.121 nan 8.240 nan 0.000 0.555 95 N N 0.592 119.315 118.700 0.038 0.000 2.135 95 N HA 0.053 4.789 4.740 -0.007 0.000 0.186 95 N C 0.827 176.327 175.510 -0.017 0.000 1.027 95 N CA 0.821 53.853 53.050 -0.030 0.000 0.849 95 N CB -0.104 38.349 38.487 -0.056 0.000 1.002 95 N HN 0.575 nan 8.380 nan 0.000 0.425 96 S N -0.188 115.523 115.700 0.018 0.000 2.531 96 S HA 0.376 4.842 4.470 -0.007 0.000 0.279 96 S C 1.089 175.703 174.600 0.023 0.000 1.305 96 S CA -0.558 57.672 58.200 0.050 0.000 1.058 96 S CB 0.884 64.157 63.200 0.121 0.000 0.899 96 S HN 0.347 nan 8.310 nan 0.000 0.493 97 A N 4.763 127.541 122.820 -0.071 0.000 2.172 97 A HA 0.106 4.422 4.320 -0.007 0.000 0.216 97 A C 1.236 178.645 177.584 -0.291 0.000 1.154 97 A CA 0.923 52.833 52.037 -0.213 0.000 0.701 97 A CB -0.592 18.200 19.000 -0.347 0.000 0.789 97 A HN 0.864 nan 8.150 nan 0.000 0.465 98 F N -0.346 119.589 119.950 -0.025 0.000 2.473 98 F HA 0.279 4.802 4.527 -0.007 0.000 0.294 98 F C 0.822 176.624 175.800 0.004 0.000 1.103 98 F CA 0.177 58.170 58.000 -0.010 0.000 1.442 98 F CB -0.007 38.993 39.000 0.001 0.000 1.097 98 F HN -0.016 nan 8.300 nan 0.000 0.547 99 I N 0.456 121.122 120.570 0.160 0.000 2.337 99 I HA 0.266 4.431 4.170 -0.007 0.000 0.291 99 I C 1.196 177.347 176.117 0.058 0.000 1.046 99 I CA 0.069 61.431 61.300 0.104 0.000 1.324 99 I CB 0.307 38.357 38.000 0.083 0.000 1.409 99 I HN 0.368 nan 8.210 nan 0.000 0.494 100 G N 4.052 112.884 108.800 0.054 0.000 2.148 100 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.254 100 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.254 100 G C 0.676 175.591 174.900 0.025 0.000 0.981 100 G CA 0.690 45.809 45.100 0.032 0.000 0.670 100 G HN 0.715 nan 8.290 nan 0.000 0.528 101 T N -3.743 110.831 114.554 0.033 0.000 2.959 101 T HA 0.461 4.807 4.350 -0.007 0.000 0.254 101 T C 2.421 177.137 174.700 0.027 0.000 1.003 101 T CA 1.600 63.708 62.100 0.013 0.000 0.950 101 T CB 0.536 69.389 68.868 -0.025 0.000 1.090 101 T HN 2.072 nan 8.240 nan 0.000 0.503 102 G N 1.562 110.395 108.800 0.055 0.000 2.175 102 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.265 102 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.265 102 G C 0.711 175.660 174.900 0.081 0.000 0.979 102 G CA 0.618 45.760 45.100 0.070 0.000 0.663 102 G HN 0.618 nan 8.290 nan 0.000 0.533 103 L N 0.930 122.180 121.223 0.046 0.000 1.997 103 L HA -0.029 4.306 4.340 -0.007 0.000 0.216 103 L C 2.507 179.460 176.870 0.138 0.000 1.074 103 L CA 3.295 58.133 54.840 -0.004 0.000 0.763 103 L CB -0.558 41.336 42.059 -0.274 0.000 0.890 103 L HN 0.546 nan 8.230 nan 0.000 0.434 104 E N -0.834 119.559 120.200 0.322 0.000 2.058 104 E HA -0.258 4.088 4.350 -0.007 0.000 0.194 104 E C 2.058 178.840 176.600 0.303 0.000 0.997 104 E CA 1.280 57.943 56.400 0.439 0.000 0.801 104 E CB -0.235 29.723 29.700 0.430 0.000 0.746 104 E HN 0.634 nan 8.360 nan 0.000 0.450 105 A N 0.977 123.914 122.820 0.196 0.000 1.933 105 A HA -0.161 4.155 4.320 -0.007 0.000 0.218 105 A C 2.133 179.783 177.584 0.111 0.000 1.175 105 A CA 1.283 53.399 52.037 0.131 0.000 0.628 105 A CB -0.626 18.427 19.000 0.089 0.000 0.814 105 A HN 0.391 nan 8.150 nan 0.000 0.444 106 L N -0.137 121.159 121.223 0.123 0.000 2.017 106 L HA -0.115 4.221 4.340 -0.007 0.000 0.208 106 L C 2.296 179.250 176.870 0.140 0.000 1.073 106 L CA 1.704 56.614 54.840 0.117 0.000 0.745 106 L CB -0.480 41.670 42.059 0.151 0.000 0.894 106 L HN 0.409 nan 8.230 nan 0.000 0.432 107 L N -0.793 120.580 121.223 0.250 0.000 2.012 107 L HA -0.222 4.114 4.340 -0.007 0.000 0.210 107 L C 2.794 179.793 176.870 0.214 0.000 1.073 107 L CA 1.570 56.625 54.840 0.358 0.000 0.748 107 L CB -0.604 41.703 42.059 0.413 0.000 0.891 107 L HN 0.243 nan 8.230 nan 0.000 0.431 108 R N -0.096 120.532 120.500 0.212 0.000 2.092 108 R HA -0.078 4.257 4.340 -0.007 0.000 0.231 108 R C 2.388 178.666 176.300 -0.036 0.000 1.119 108 R CA 1.155 57.312 56.100 0.095 0.000 0.970 108 R CB -0.454 29.900 30.300 0.090 0.000 0.864 108 R HN 0.344 nan 8.270 nan 0.000 0.440 109 A N 1.355 124.138 122.820 -0.063 0.000 2.019 109 A HA -0.108 4.207 4.320 -0.007 0.000 0.219 109 A C 1.477 178.905 177.584 -0.261 0.000 1.164 109 A CA 1.209 53.171 52.037 -0.124 0.000 0.644 109 A CB -0.155 18.789 19.000 -0.092 0.000 0.805 109 A HN 0.275 nan 8.150 nan 0.000 0.449 110 N N -1.252 117.164 118.700 -0.473 0.000 2.205 110 N HA 0.158 4.894 4.740 -0.007 0.000 0.201 110 N C 0.934 175.975 175.510 -0.782 0.000 1.128 110 N CA 0.771 53.290 53.050 -0.885 0.000 0.867 110 N CB 0.659 37.961 38.487 -1.975 0.000 0.996 110 N HN 0.550 nan 8.380 nan 0.000 0.503 111 G N 0.899 109.481 108.800 -0.363 0.000 2.198 111 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.260 111 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.260 111 G C -0.471 174.452 174.900 0.038 0.000 1.025 111 G CA -0.302 44.716 45.100 -0.138 0.000 0.769 111 G HN 0.327 nan 8.290 nan 0.000 0.507 112 W N 0.764 122.143 121.300 0.132 0.000 1.864 112 W HA 0.557 5.211 4.660 -0.009 0.000 0.425 112 W C 1.106 177.787 176.519 0.270 0.000 0.791 112 W CA -0.815 56.619 57.345 0.149 0.000 1.650 112 W CB -0.757 28.767 29.460 0.107 0.000 1.791 112 W HN 0.198 nan 8.180 nan 0.000 0.266 113 L N 0.393 121.871 121.223 0.425 0.000 2.529 113 L HA 0.150 4.486 4.340 -0.007 0.000 0.223 113 L C 0.755 177.880 176.870 0.425 0.000 1.113 113 L CA 0.710 55.801 54.840 0.417 0.000 0.861 113 L CB 0.095 42.242 42.059 0.147 0.000 1.012 113 L HN -0.056 nan 8.230 nan 0.000 0.461 114 E N 1.624 122.025 120.200 0.335 0.000 2.133 114 E HA 0.534 4.880 4.350 -0.007 0.000 0.274 114 E C -0.974 175.763 176.600 0.228 0.000 0.930 114 E CA -0.273 56.295 56.400 0.280 0.000 0.770 114 E CB 1.932 31.784 29.700 0.253 0.000 1.104 114 E HN 0.144 nan 8.360 nan 0.000 0.403 115 L N 2.515 123.861 121.223 0.205 0.000 2.362 115 L HA 0.577 4.913 4.340 -0.007 0.000 0.271 115 L C -0.629 176.297 176.870 0.093 0.000 1.002 115 L CA -1.232 53.661 54.840 0.089 0.000 0.818 115 L CB 1.927 44.008 42.059 0.036 0.000 1.298 115 L HN 0.228 nan 8.230 nan 0.000 0.420 116 V N 3.426 123.329 119.914 -0.017 0.000 2.378 116 V HA 0.437 4.553 4.120 -0.007 0.000 0.288 116 V C -0.130 175.863 176.094 -0.168 0.000 1.016 116 V CA -0.558 61.721 62.300 -0.034 0.000 0.840 116 V CB 2.080 33.871 31.823 -0.053 0.000 0.994 116 V HN 0.443 nan 8.190 nan 0.000 0.431 117 V N 3.935 123.792 119.914 -0.094 0.000 2.513 117 V HA 0.973 5.088 4.120 -0.007 0.000 0.299 117 V C 0.214 176.251 176.094 -0.095 0.000 1.035 117 V CA -0.260 61.970 62.300 -0.115 0.000 0.889 117 V CB 1.688 33.469 31.823 -0.070 0.000 0.988 117 V HN 1.042 nan 8.190 nan 0.000 0.440 118 A N 2.621 125.373 122.820 -0.113 0.000 2.609 118 A HA 1.053 5.369 4.320 -0.007 0.000 0.291 118 A C -0.071 177.472 177.584 -0.069 0.000 1.096 118 A CA 0.036 52.033 52.037 -0.067 0.000 0.684 118 A CB 1.932 20.896 19.000 -0.059 0.000 1.282 118 A HN 1.978 nan 8.150 nan 0.000 0.412 119 G N -1.519 107.254 108.800 -0.046 0.000 2.291 119 G HA2 0.552 4.508 3.960 -0.007 0.000 0.249 119 G HA3 0.552 4.508 3.960 -0.007 0.000 0.249 119 G C -1.577 173.217 174.900 -0.177 0.000 1.340 119 G CA 0.206 45.263 45.100 -0.071 0.000 1.017 119 G HN 1.788 nan 8.290 nan 0.000 0.470 120 V N 0.645 120.403 119.914 -0.260 0.000 2.841 120 V HA 0.733 4.849 4.120 -0.007 0.000 0.310 120 V C 0.445 176.340 176.094 -0.332 0.000 1.090 120 V CA -0.102 61.907 62.300 -0.486 0.000 0.930 120 V CB 1.602 32.987 31.823 -0.730 0.000 1.014 120 V HN 1.653 nan 8.190 nan 0.000 0.425 121 S N 1.603 117.115 115.700 -0.313 0.000 2.616 121 S HA 0.297 4.763 4.470 -0.007 0.000 0.277 121 S C 1.088 175.556 174.600 -0.221 0.000 1.234 121 S CA 0.196 58.193 58.200 -0.339 0.000 1.028 121 S CB 1.520 64.600 63.200 -0.201 0.000 0.988 121 S HN 0.755 nan 8.310 nan 0.000 0.522 122 T N 2.313 116.755 114.554 -0.186 0.000 2.653 122 T HA -0.155 4.190 4.350 -0.007 0.000 0.268 122 T C 1.884 176.505 174.700 -0.132 0.000 1.035 122 T CA 2.176 64.198 62.100 -0.131 0.000 1.154 122 T CB -0.758 68.055 68.868 -0.090 0.000 0.862 122 T HN 0.914 nan 8.240 nan 0.000 0.441 123 S N 0.189 115.828 115.700 -0.102 0.000 2.548 123 S HA 0.167 4.633 4.470 -0.007 0.000 0.215 123 S C 1.407 175.961 174.600 -0.077 0.000 0.976 123 S CA -0.058 58.093 58.200 -0.081 0.000 0.908 123 S CB -0.006 63.170 63.200 -0.039 0.000 0.781 123 S HN 0.342 nan 8.310 nan 0.000 0.519 124 N N 1.650 120.295 118.700 -0.091 0.000 2.528 124 N HA 0.279 5.015 4.740 -0.007 0.000 0.208 124 N C 1.512 176.949 175.510 -0.121 0.000 1.218 124 N CA 0.826 53.819 53.050 -0.095 0.000 1.112 124 N CB -0.314 38.120 38.487 -0.088 0.000 1.423 124 N HN 0.127 nan 8.380 nan 0.000 0.497 125 S N -0.258 115.347 115.700 -0.158 0.000 2.402 125 S HA -0.023 4.442 4.470 -0.007 0.000 0.229 125 S C 1.977 176.503 174.600 -0.124 0.000 1.021 125 S CA 0.848 58.958 58.200 -0.151 0.000 0.974 125 S CB -0.224 62.852 63.200 -0.207 0.000 0.800 125 S HN 0.234 nan 8.310 nan 0.000 0.484 126 V N 1.669 121.502 119.914 -0.134 0.000 2.261 126 V HA -0.196 3.920 4.120 -0.007 0.000 0.246 126 V C 2.461 178.493 176.094 -0.103 0.000 1.047 126 V CA 2.074 64.305 62.300 -0.115 0.000 1.015 126 V CB -0.605 31.145 31.823 -0.122 0.000 0.642 126 V HN 0.523 nan 8.190 nan 0.000 0.446 127 E N 0.272 120.401 120.200 -0.119 0.000 2.085 127 E HA -0.233 4.113 4.350 -0.007 0.000 0.194 127 E C 2.195 178.713 176.600 -0.137 0.000 0.994 127 E CA 1.459 57.775 56.400 -0.139 0.000 0.801 127 E CB -0.295 29.318 29.700 -0.145 0.000 0.743 127 E HN 0.550 nan 8.360 nan 0.000 0.453 128 A N 0.108 122.866 122.820 -0.102 0.000 1.902 128 A HA -0.184 4.131 4.320 -0.007 0.000 0.217 128 A C 2.401 179.977 177.584 -0.015 0.000 1.181 128 A CA 2.085 54.080 52.037 -0.070 0.000 0.623 128 A CB -0.972 17.998 19.000 -0.049 0.000 0.818 128 A HN 0.360 nan 8.150 nan 0.000 0.443 129 T N -0.493 114.063 114.554 0.003 0.000 2.737 129 T HA -0.088 4.258 4.350 -0.007 0.000 0.265 129 T C 1.887 176.672 174.700 0.141 0.000 1.038 129 T CA 1.545 63.704 62.100 0.098 0.000 1.144 129 T CB -0.374 68.488 68.868 -0.010 0.000 0.866 129 T HN 0.155 nan 8.240 nan 0.000 0.434 130 V N 1.142 121.073 119.914 0.028 0.000 2.358 130 V HA -0.057 4.059 4.120 -0.007 0.000 0.246 130 V C 1.676 177.779 176.094 0.014 0.000 1.047 130 V CA 1.223 63.544 62.300 0.035 0.000 1.035 130 V CB -0.524 31.293 31.823 -0.011 0.000 0.658 130 V HN 0.360 nan 8.190 nan 0.000 0.452 134 G N 0.646 109.578 108.800 0.220 0.000 2.418 134 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.217 134 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.217 134 G C 1.135 176.116 174.900 0.135 0.000 1.158 134 G CA 1.502 46.729 45.100 0.211 0.000 0.771 134 G HN 0.631 nan 8.290 nan 0.000 0.545 135 N N -0.052 118.732 118.700 0.140 0.000 2.309 135 N HA 0.045 4.781 4.740 -0.007 0.000 0.182 135 N C 1.949 177.460 175.510 0.002 0.000 1.018 135 N CA 0.116 53.202 53.050 0.061 0.000 0.876 135 N CB -0.086 38.452 38.487 0.085 0.000 0.972 135 N HN 0.235 nan 8.380 nan 0.000 0.434 136 L N -0.212 121.008 121.223 -0.005 0.000 2.552 136 L HA 0.059 4.394 4.340 -0.007 0.000 0.227 136 L C 1.277 178.063 176.870 -0.140 0.000 1.146 136 L CA 0.331 55.140 54.840 -0.052 0.000 0.858 136 L CB -0.070 41.974 42.059 -0.024 0.000 0.969 136 L HN 0.282 nan 8.230 nan 0.000 0.451 137 G N -0.960 107.786 108.800 -0.090 0.000 2.144 137 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.218 137 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.218 137 G C 0.073 174.843 174.900 -0.218 0.000 0.988 137 G CA -0.637 44.367 45.100 -0.160 0.000 0.659 137 G HN 0.117 nan 8.290 nan 0.000 0.522 138 F N 1.310 121.283 119.950 0.039 0.000 2.418 138 F HA 0.598 5.121 4.527 -0.007 0.000 0.341 138 F C 1.021 176.873 175.800 0.087 0.000 1.120 138 F CA 0.125 58.176 58.000 0.085 0.000 1.232 138 F CB 1.266 40.343 39.000 0.129 0.000 1.175 138 F HN 0.271 nan 8.300 nan 0.000 0.569 139 A N 3.269 126.254 122.820 0.275 0.000 2.316 139 A HA 0.591 4.907 4.320 -0.007 0.000 0.311 139 A C -0.813 176.910 177.584 0.231 0.000 1.339 139 A CA -0.482 51.678 52.037 0.205 0.000 0.960 139 A CB -0.258 18.848 19.000 0.176 0.000 1.152 139 A HN 0.526 nan 8.150 nan 0.000 0.547 140 V N 2.539 122.569 119.914 0.193 0.000 2.417 140 V HA 0.323 4.438 4.120 -0.007 0.000 0.291 140 V C -0.015 176.162 176.094 0.138 0.000 1.024 140 V CA -0.729 61.673 62.300 0.169 0.000 0.861 140 V CB 1.304 33.220 31.823 0.155 0.000 0.985 140 V HN 0.937 nan 8.190 nan 0.000 0.436 141 C N 7.361 126.748 119.300 0.145 0.000 2.264 141 C HA 0.700 5.156 4.460 -0.007 0.000 0.324 141 C C -0.311 174.728 174.990 0.082 0.000 1.267 141 C CA -0.636 58.455 59.018 0.122 0.000 1.618 141 C CB -0.042 27.814 27.740 0.194 0.000 2.278 141 C HN 0.816 nan 8.230 nan 0.000 0.499 142 L N 6.934 128.191 121.223 0.056 0.000 2.255 142 L HA 0.604 4.940 4.340 -0.007 0.000 0.289 142 L C 0.521 177.414 176.870 0.038 0.000 1.046 142 L CA 0.082 54.941 54.840 0.031 0.000 0.816 142 L CB 0.998 43.066 42.059 0.015 0.000 1.197 142 L HN 0.815 nan 8.230 nan 0.000 0.427 143 A N 4.003 126.843 122.820 0.034 0.000 2.805 143 A HA 0.351 4.667 4.320 -0.007 0.000 0.301 143 A C 1.066 178.695 177.584 0.075 0.000 1.557 143 A CA -0.013 52.054 52.037 0.049 0.000 1.254 143 A CB -0.481 18.538 19.000 0.032 0.000 1.114 143 A HN 0.906 nan 8.150 nan 0.000 0.553 144 E N 2.058 122.321 120.200 0.105 0.000 2.204 144 E HA -0.226 4.120 4.350 -0.007 0.000 0.194 144 E C 0.960 177.754 176.600 0.324 0.000 0.989 144 E CA 1.422 57.944 56.400 0.203 0.000 0.824 144 E CB -0.146 29.675 29.700 0.201 0.000 0.756 144 E HN 0.667 nan 8.360 nan 0.000 0.477 145 D N 0.784 121.270 120.400 0.143 0.000 2.312 145 D HA -0.059 4.577 4.640 -0.007 0.000 0.211 145 D C 1.603 177.903 176.300 -0.001 0.000 0.964 145 D CA 1.069 55.036 54.000 -0.055 0.000 0.877 145 D CB -0.478 40.243 40.800 -0.131 0.000 0.924 145 D HN 0.335 nan 8.370 nan 0.000 0.515 146 G N -0.540 108.309 108.800 0.082 0.000 3.233 146 G HA2 0.210 4.166 3.960 -0.007 0.000 0.227 146 G HA3 0.210 4.166 3.960 -0.007 0.000 0.227 146 G C 0.072 175.062 174.900 0.150 0.000 1.175 146 G CA -0.265 44.887 45.100 0.088 0.000 0.781 146 G HN 0.286 nan 8.290 nan 0.000 0.542 147 C N 0.001 119.449 119.300 0.246 0.000 2.529 147 C HA 0.910 5.366 4.460 -0.007 0.000 0.329 147 C C -0.541 174.665 174.990 0.360 0.000 1.194 147 C CA -1.021 58.134 59.018 0.229 0.000 1.779 147 C CB 0.666 28.518 27.740 0.188 0.000 2.322 147 C HN 0.438 nan 8.230 nan 0.000 0.500 148 F N -0.283 119.664 119.950 -0.006 0.000 2.662 148 F HA 0.857 5.379 4.527 -0.007 0.000 0.312 148 F C -0.485 175.149 175.800 -0.277 0.000 1.113 148 F CA -0.433 57.465 58.000 -0.171 0.000 0.951 148 F CB 1.373 40.246 39.000 -0.211 0.000 1.344 148 F HN 0.533 nan 8.300 nan 0.000 0.462 149 T N -0.035 114.382 114.554 -0.229 0.000 2.618 149 T HA 0.731 5.077 4.350 -0.007 0.000 0.293 149 T C -2.034 172.307 174.700 -0.599 0.000 1.093 149 T CA -0.626 61.199 62.100 -0.458 0.000 1.061 149 T CB 0.993 69.784 68.868 -0.129 0.000 1.498 149 T HN 0.507 nan 8.240 nan 0.000 0.494 150 F N 0.985 120.985 119.950 0.083 0.000 2.593 150 F HA 0.509 5.032 4.527 -0.006 0.000 0.320 150 F C 0.152 176.005 175.800 0.088 0.000 1.060 150 F CA -1.037 57.032 58.000 0.114 0.000 0.940 150 F CB 0.950 40.040 39.000 0.151 0.000 1.268 150 F HN 0.403 nan 8.300 nan 0.000 0.475 151 D N 1.441 122.006 120.400 0.274 0.000 2.478 151 D HA 0.223 4.859 4.640 -0.007 0.000 0.234 151 D C -0.384 176.022 176.300 0.177 0.000 1.154 151 D CA 0.563 54.667 54.000 0.174 0.000 0.874 151 D CB 0.592 41.477 40.800 0.143 0.000 1.198 151 D HN 0.423 nan 8.370 nan 0.000 0.455 152 K N -0.081 120.394 120.400 0.126 0.000 2.543 152 K HA 0.303 4.619 4.320 -0.007 0.000 0.255 152 K C -1.353 175.299 176.600 0.087 0.000 0.934 152 K CA -0.595 55.761 56.287 0.115 0.000 0.810 152 K CB 1.360 33.931 32.500 0.118 0.000 1.315 152 K HN 0.220 nan 8.250 nan 0.000 0.433 153 T N 3.023 117.623 114.554 0.078 0.000 2.832 153 T HA 0.088 4.434 4.350 -0.007 0.000 0.296 153 T C -0.297 174.450 174.700 0.079 0.000 0.968 153 T CA -0.407 61.729 62.100 0.061 0.000 1.107 153 T CB 0.572 69.461 68.868 0.035 0.000 0.916 153 T HN 0.667 nan 8.240 nan 0.000 0.517 154 D N 1.199 121.642 120.400 0.073 0.000 2.398 154 D HA -0.052 4.584 4.640 -0.007 0.000 0.247 154 D C 0.878 177.255 176.300 0.128 0.000 1.227 154 D CA -0.958 53.096 54.000 0.091 0.000 0.980 154 D CB 0.537 41.361 40.800 0.039 0.000 1.106 154 D HN 0.624 nan 8.370 nan 0.000 0.493 155 W N -0.247 120.991 121.300 -0.104 0.000 2.611 155 W HA -0.073 4.583 4.660 -0.006 0.000 0.251 155 W C 0.338 176.922 176.519 0.109 0.000 1.265 155 W CA 0.486 57.805 57.345 -0.043 0.000 1.295 155 W CB 0.052 29.451 29.460 -0.101 0.000 1.129 155 W HN 0.580 nan 8.180 nan 0.000 0.630 156 H N -1.114 118.015 119.070 0.098 0.000 2.487 156 H HA 0.209 4.761 4.556 -0.007 0.000 0.290 156 H C 1.633 176.949 175.328 -0.020 0.000 1.081 156 H CA 0.077 56.137 56.048 0.020 0.000 1.116 156 H CB 0.110 29.914 29.762 0.071 0.000 1.560 156 H HN 0.120 nan 8.280 nan 0.000 0.548 157 G N 1.245 110.078 108.800 0.054 0.000 2.179 157 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.260 157 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.260 157 G C 0.419 175.338 174.900 0.032 0.000 0.977 157 G CA 0.340 45.447 45.100 0.011 0.000 0.641 157 G HN 0.368 nan 8.290 nan 0.000 0.533 158 R N 0.564 121.098 120.500 0.057 0.000 2.234 158 R HA 0.571 4.907 4.340 -0.007 0.000 0.324 158 R C 0.776 177.103 176.300 0.045 0.000 1.054 158 R CA -0.375 55.756 56.100 0.051 0.000 0.912 158 R CB -0.050 30.287 30.300 0.063 0.000 1.030 158 R HN 0.478 nan 8.270 nan 0.000 0.455 159 R N 3.958 124.481 120.500 0.038 0.000 2.296 159 R HA 0.281 4.617 4.340 -0.007 0.000 0.323 159 R C -0.025 176.301 176.300 0.044 0.000 1.067 159 R CA -0.346 55.778 56.100 0.041 0.000 0.946 159 R CB 0.490 30.811 30.300 0.035 0.000 0.991 159 R HN 0.377 nan 8.270 nan 0.000 0.448 160 R N 1.497 122.028 120.500 0.051 0.000 2.346 160 R HA 0.162 4.498 4.340 -0.007 0.000 0.311 160 R C 0.314 176.647 176.300 0.055 0.000 0.983 160 R CA -0.468 55.662 56.100 0.050 0.000 0.880 160 R CB 1.677 32.007 30.300 0.050 0.000 1.100 160 R HN 0.714 nan 8.270 nan 0.000 0.453 161 S N 0.921 116.648 115.700 0.045 0.000 2.589 161 S HA 0.153 4.619 4.470 -0.007 0.000 0.265 161 S C 1.457 176.083 174.600 0.044 0.000 1.342 161 S CA -0.043 58.183 58.200 0.044 0.000 1.005 161 S CB 1.137 64.353 63.200 0.028 0.000 0.909 161 S HN 0.629 nan 8.310 nan 0.000 0.555 162 A N 1.087 123.931 122.820 0.040 0.000 1.917 162 A HA -0.147 4.169 4.320 -0.007 0.000 0.219 162 A C 1.896 179.465 177.584 -0.026 0.000 1.182 162 A CA 1.856 53.901 52.037 0.012 0.000 0.633 162 A CB -1.112 17.875 19.000 -0.021 0.000 0.819 162 A HN 0.919 nan 8.150 nan 0.000 0.448 163 D N -0.614 119.757 120.400 -0.048 0.000 2.144 163 D HA -0.113 4.522 4.640 -0.007 0.000 0.200 163 D C 1.951 178.260 176.300 0.016 0.000 0.978 163 D CA 1.324 55.285 54.000 -0.065 0.000 0.833 163 D CB -0.216 40.545 40.800 -0.065 0.000 0.961 163 D HN 0.663 nan 8.370 nan 0.000 0.470 164 E N 0.127 120.343 120.200 0.026 0.000 2.072 164 E HA -0.102 4.244 4.350 -0.007 0.000 0.191 164 E C 2.334 178.960 176.600 0.043 0.000 0.985 164 E CA 0.461 56.883 56.400 0.036 0.000 0.801 164 E CB 0.200 29.920 29.700 0.034 0.000 0.750 164 E HN 0.066 nan 8.360 nan 0.000 0.452 165 V N 0.825 120.767 119.914 0.046 0.000 2.295 165 V HA -0.298 3.818 4.120 -0.007 0.000 0.246 165 V C 2.240 178.358 176.094 0.041 0.000 1.049 165 V CA 2.340 64.666 62.300 0.043 0.000 1.024 165 V CB -0.646 31.209 31.823 0.054 0.000 0.648 165 V HN 0.333 nan 8.190 nan 0.000 0.447 166 H N 0.371 119.400 119.070 -0.068 0.000 2.319 166 H HA 0.028 4.581 4.556 -0.006 0.000 0.299 166 H C 1.491 176.784 175.328 -0.059 0.000 1.092 166 H CA 1.169 57.159 56.048 -0.095 0.000 1.302 166 H CB -0.307 29.346 29.762 -0.182 0.000 1.373 166 H HN 0.519 nan 8.280 nan 0.000 0.497 170 L N 2.410 123.541 121.223 -0.153 0.000 2.042 170 L HA 0.022 4.358 4.340 -0.007 0.000 0.210 170 L C 2.946 179.794 176.870 -0.037 0.000 1.076 170 L CA 1.778 56.547 54.840 -0.119 0.000 0.749 170 L CB -0.675 41.298 42.059 -0.143 0.000 0.893 170 L HN 0.553 nan 8.230 nan 0.000 0.432 171 A N 0.161 122.968 122.820 -0.021 0.000 1.902 171 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 171 A C 2.023 179.624 177.584 0.028 0.000 1.181 171 A CA 1.827 53.869 52.037 0.007 0.000 0.623 171 A CB -0.518 18.487 19.000 0.009 0.000 0.818 171 A HN 0.425 nan 8.150 nan 0.000 0.443 172 N N -0.086 118.629 118.700 0.026 0.000 2.244 172 N HA -0.038 4.698 4.740 -0.007 0.000 0.183 172 N C 1.560 177.163 175.510 0.154 0.000 1.016 172 N CA 1.082 54.174 53.050 0.070 0.000 0.866 172 N CB -0.354 38.153 38.487 0.033 0.000 0.980 172 N HN 0.523 nan 8.380 nan 0.000 0.430 173 L N -0.046 121.234 121.223 0.096 0.000 2.127 173 L HA 0.020 4.356 4.340 -0.007 0.000 0.203 173 L C 0.485 177.464 176.870 0.181 0.000 1.080 173 L CA 0.175 55.114 54.840 0.164 0.000 0.768 173 L CB -0.297 41.773 42.059 0.020 0.000 0.924 173 L HN -0.001 nan 8.230 nan 0.000 0.444 174 D N -0.379 120.074 120.400 0.088 0.000 2.455 174 D HA 0.291 4.927 4.640 -0.007 0.000 0.241 174 D C 1.112 177.442 176.300 0.050 0.000 1.138 174 D CA 1.327 55.363 54.000 0.060 0.000 0.877 174 D CB 1.025 41.845 40.800 0.033 0.000 1.187 174 D HN 0.300 nan 8.370 nan 0.000 0.451 175 G N 3.585 112.405 108.800 0.032 0.000 3.444 175 G HA2 -0.451 3.505 3.960 -0.007 0.000 0.222 175 G HA3 -0.451 3.505 3.960 -0.007 0.000 0.222 175 G C 1.252 176.128 174.900 -0.040 0.000 1.358 175 G CA 0.739 45.839 45.100 -0.001 0.000 0.880 175 G HN 0.578 nan 8.290 nan 0.000 0.555 176 E N 0.002 120.159 120.200 -0.072 0.000 2.107 176 E HA 0.142 4.487 4.350 -0.007 0.000 0.191 176 E C 1.994 178.329 176.600 -0.442 0.000 0.982 176 E CA 1.894 58.122 56.400 -0.287 0.000 0.809 176 E CB -0.168 29.316 29.700 -0.361 0.000 0.756 176 E HN 0.756 nan 8.360 nan 0.000 0.459 177 Y N -2.109 118.196 120.300 0.009 0.000 2.452 177 Y HA 0.288 4.838 4.550 -0.001 0.000 0.262 177 Y C 0.479 176.399 175.900 0.034 0.000 1.089 177 Y CA -0.017 58.094 58.100 0.019 0.000 1.262 177 Y CB 0.843 39.311 38.460 0.013 0.000 1.236 177 Y HN 0.189 nan 8.280 nan 0.000 0.512 178 C N -1.067 118.333 119.300 0.167 0.000 3.295 178 C HA 0.653 5.109 4.460 -0.007 0.000 0.341 178 C C -1.172 173.865 174.990 0.079 0.000 1.418 178 C CA -1.523 57.567 59.018 0.120 0.000 1.240 178 C CB 1.609 29.419 27.740 0.116 0.000 1.562 178 C HN 0.258 nan 8.230 nan 0.000 0.457 179 R N 1.045 121.585 120.500 0.067 0.000 2.229 179 R HA 0.669 5.005 4.340 -0.007 0.000 0.332 179 R C -1.019 175.305 176.300 0.041 0.000 0.989 179 R CA -0.296 55.830 56.100 0.044 0.000 0.842 179 R CB 1.145 31.464 30.300 0.031 0.000 1.119 179 R HN 0.746 nan 8.270 nan 0.000 0.456 180 V N 5.405 125.339 119.914 0.033 0.000 2.488 180 V HA 0.215 4.331 4.120 -0.007 0.000 0.277 180 V C 0.041 176.153 176.094 0.030 0.000 1.046 180 V CA -0.144 62.174 62.300 0.029 0.000 0.986 180 V CB 0.835 32.670 31.823 0.021 0.000 0.989 180 V HN 0.878 nan 8.190 nan 0.000 0.475 181 C N 3.085 122.407 119.300 0.037 0.000 3.236 181 C HA 0.880 5.336 4.460 -0.007 0.000 0.312 181 C C 0.666 175.683 174.990 0.045 0.000 1.374 181 C CA -0.850 58.187 59.018 0.032 0.000 1.455 181 C CB 1.763 29.518 27.740 0.026 0.000 1.834 181 C HN 0.996 nan 8.230 nan 0.000 0.460 182 G N 0.334 109.156 108.800 0.038 0.000 2.441 182 G HA2 0.481 4.437 3.960 -0.007 0.000 0.334 182 G HA3 0.481 4.437 3.960 -0.007 0.000 0.334 182 G C 0.822 175.751 174.900 0.049 0.000 1.161 182 G CA 0.467 45.591 45.100 0.039 0.000 0.935 182 G HN 1.068 nan 8.290 nan 0.000 0.488 183 S N 0.450 116.179 115.700 0.049 0.000 2.383 183 S HA -0.124 4.342 4.470 -0.007 0.000 0.229 183 S C 2.518 177.163 174.600 0.075 0.000 1.030 183 S CA 1.623 59.866 58.200 0.072 0.000 1.002 183 S CB -0.390 62.843 63.200 0.055 0.000 0.829 183 S HN 1.016 nan 8.310 nan 0.000 0.467 184 A N 2.336 125.182 122.820 0.044 0.000 1.902 184 A HA -0.120 4.196 4.320 -0.007 0.000 0.217 184 A C 1.964 179.572 177.584 0.040 0.000 1.181 184 A CA 1.753 53.812 52.037 0.038 0.000 0.623 184 A CB -0.877 18.134 19.000 0.019 0.000 0.818 184 A HN 0.507 nan 8.150 nan 0.000 0.443 185 D N -0.253 120.166 120.400 0.031 0.000 2.183 185 D HA -0.041 4.595 4.640 -0.007 0.000 0.203 185 D C 1.798 178.112 176.300 0.022 0.000 0.969 185 D CA 0.764 54.771 54.000 0.012 0.000 0.842 185 D CB -0.278 40.517 40.800 -0.008 0.000 0.957 185 D HN 0.523 nan 8.370 nan 0.000 0.484 186 I N 0.465 121.083 120.570 0.080 0.000 2.179 186 I HA -0.239 3.927 4.170 -0.007 0.000 0.242 186 I C 2.323 178.581 176.117 0.235 0.000 1.088 186 I CA 0.773 62.190 61.300 0.194 0.000 1.357 186 I CB -0.103 38.081 38.000 0.307 0.000 1.051 186 I HN -0.030 nan 8.210 nan 0.000 0.409 187 L N 0.280 121.604 121.223 0.169 0.000 2.083 187 L HA -0.195 4.140 4.340 -0.007 0.000 0.209 187 L C 2.807 179.721 176.870 0.072 0.000 1.083 187 L CA 1.266 56.178 54.840 0.120 0.000 0.752 187 L CB -0.734 41.381 42.059 0.093 0.000 0.899 187 L HN 0.248 nan 8.230 nan 0.000 0.433 188 A N 0.053 122.906 122.820 0.055 0.000 1.902 188 A HA -0.148 4.168 4.320 -0.007 0.000 0.217 188 A C 2.527 180.131 177.584 0.034 0.000 1.181 188 A CA 1.650 53.704 52.037 0.029 0.000 0.623 188 A CB -0.656 18.351 19.000 0.012 0.000 0.818 188 A HN 0.392 nan 8.150 nan 0.000 0.443 189 A N -0.233 122.613 122.820 0.043 0.000 1.972 189 A HA -0.006 4.309 4.320 -0.007 0.000 0.219 189 A C 2.116 179.817 177.584 0.195 0.000 1.169 189 A CA 1.347 53.408 52.037 0.041 0.000 0.635 189 A CB -0.577 18.303 19.000 -0.200 0.000 0.810 189 A HN 0.481 nan 8.150 nan 0.000 0.446 190 L N -0.681 120.668 121.223 0.209 0.000 2.079 190 L HA -0.169 4.167 4.340 -0.007 0.000 0.210 190 L C 2.711 179.580 176.870 -0.002 0.000 1.081 190 L CA 1.159 56.030 54.840 0.052 0.000 0.752 190 L CB -0.794 41.182 42.059 -0.139 0.000 0.896 190 L HN 0.498 nan 8.230 nan 0.000 0.433 191 G N -0.525 108.278 108.800 0.005 0.000 2.509 191 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.218 191 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.218 191 G C 1.161 176.064 174.900 0.004 0.000 1.124 191 G CA 0.637 45.733 45.100 -0.007 0.000 0.776 191 G HN 0.511 nan 8.290 nan 0.000 0.547 192 N N -0.428 118.287 118.700 0.026 0.000 2.299 192 N HA 0.225 4.960 4.740 -0.007 0.000 0.187 192 N C 1.758 177.290 175.510 0.037 0.000 1.099 192 N CA -0.332 52.734 53.050 0.027 0.000 0.867 192 N CB 0.256 38.758 38.487 0.025 0.000 0.974 192 N HN 0.241 nan 8.380 nan 0.000 0.477 193 I N 1.275 121.872 120.570 0.044 0.000 2.179 193 I HA -0.257 3.909 4.170 -0.007 0.000 0.242 193 I C 2.535 178.661 176.117 0.015 0.000 1.088 193 I CA 0.934 62.259 61.300 0.041 0.000 1.357 193 I CB -0.290 37.717 38.000 0.011 0.000 1.051 193 I HN 0.172 nan 8.210 nan 0.000 0.409 194 A N 0.841 123.659 122.820 -0.003 0.000 1.908 194 A HA -0.167 4.149 4.320 -0.007 0.000 0.218 194 A C 2.359 179.944 177.584 0.001 0.000 1.181 194 A CA 2.024 54.057 52.037 -0.007 0.000 0.627 194 A CB -1.415 17.576 19.000 -0.015 0.000 0.818 194 A HN 0.491 nan 8.150 nan 0.000 0.445 195 G N -1.407 107.396 108.800 0.004 0.000 2.598 195 G HA2 0.212 4.168 3.960 -0.007 0.000 0.215 195 G HA3 0.212 4.168 3.960 -0.007 0.000 0.215 195 G C 1.221 176.127 174.900 0.010 0.000 1.131 195 G CA 0.931 46.034 45.100 0.005 0.000 0.785 195 G HN 0.813 nan 8.290 nan 0.000 0.539 196 A N -0.138 122.691 122.820 0.016 0.000 2.275 196 A HA 0.759 5.075 4.320 -0.007 0.000 0.212 196 A C 1.590 179.186 177.584 0.020 0.000 1.201 196 A CA 0.752 52.801 52.037 0.021 0.000 0.843 196 A CB -0.131 18.889 19.000 0.033 0.000 0.873 196 A HN 0.570 nan 8.150 nan 0.000 0.492 197 A N 0.000 122.829 122.820 0.015 0.000 2.254 197 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 197 A CA 0.000 52.045 52.037 0.014 0.000 0.836 197 A CB 0.000 19.005 19.000 0.009 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486