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 1cgp_1_A DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVV 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.386 177.300 0.143 0.000 1.155 9 P CA 0.000 63.155 63.100 0.092 0.000 0.800 9 P CB 0.000 31.752 31.700 0.087 0.000 0.726 10 T N 3.455 118.096 114.554 0.145 0.000 2.680 10 T HA -0.361 nan 4.350 nan 0.000 0.268 10 T C 1.900 176.862 174.700 0.437 0.000 1.033 10 T CA 4.255 66.503 62.100 0.246 0.000 1.152 10 T CB -0.259 68.704 68.868 0.159 0.000 0.859 10 T HN 0.396 8.693 8.240 0.095 0.000 0.452 11 L N 0.364 121.747 121.223 0.267 0.000 2.058 11 L HA -0.474 nan 4.340 nan 0.000 0.226 11 L C 1.681 178.691 176.870 0.234 0.000 1.089 11 L CA 3.568 58.534 54.840 0.211 0.000 0.799 11 L CB -0.648 41.470 42.059 0.099 0.000 0.900 11 L HN -0.080 8.269 8.230 0.193 -0.002 0.442 12 E N -2.952 117.362 120.200 0.190 0.000 2.107 12 E HA -0.266 nan 4.350 nan 0.000 0.191 12 E C 2.342 179.028 176.600 0.143 0.000 0.982 12 E CA 2.721 59.196 56.400 0.125 0.000 0.809 12 E CB -0.685 29.082 29.700 0.113 0.000 0.756 12 E HN -0.307 8.070 8.360 0.200 0.102 0.459 13 W N 1.903 123.251 121.300 0.080 0.000 2.358 13 W HA -0.359 nan 4.660 nan 0.000 0.303 13 W C 1.521 178.085 176.519 0.074 0.000 1.208 13 W CA 3.169 60.581 57.345 0.111 0.000 1.274 13 W CB -0.314 29.211 29.460 0.109 0.000 1.138 13 W HN -0.811 7.626 8.180 0.428 0.000 0.515 14 F N 0.213 119.901 119.950 -0.436 0.000 2.010 14 F HA -0.520 nan 4.527 nan 0.000 0.296 14 F C 1.648 177.096 175.800 -0.586 0.000 1.146 14 F CA 3.627 61.155 58.000 -0.786 0.000 1.181 14 F CB -0.073 38.784 39.000 -0.238 0.000 0.965 14 F HN -0.010 8.532 8.300 0.404 0.000 0.480 15 L N -1.892 118.895 121.223 -0.726 0.000 2.129 15 L HA -0.566 nan 4.340 nan 0.000 0.212 15 L C 2.367 178.975 176.870 -0.436 0.000 1.087 15 L CA 2.876 57.300 54.840 -0.694 0.000 0.757 15 L CB -0.486 41.395 42.059 -0.298 0.000 0.896 15 L HN 0.289 8.417 8.230 -0.170 0.000 0.434 16 S N -1.531 114.021 115.700 -0.247 0.000 2.465 16 S HA -0.291 nan 4.470 nan 0.000 0.241 16 S C 0.670 175.243 174.600 -0.044 0.000 1.000 16 S CA 2.427 60.577 58.200 -0.083 0.000 0.964 16 S CB 0.025 63.244 63.200 0.031 0.000 0.763 16 S HN -0.167 8.017 8.310 -0.201 0.006 0.512 17 H N -2.721 116.088 119.070 -0.435 0.000 2.336 17 H HA 0.348 nan 4.556 nan 0.000 0.230 17 H C -2.110 172.945 175.328 -0.455 0.000 1.426 17 H CA -1.819 53.989 56.048 -0.401 0.000 1.359 17 H CB -0.415 29.148 29.762 -0.332 0.000 1.555 17 H HN -0.065 7.785 8.280 -0.475 0.145 0.512 18 C N 0.010 119.069 119.300 -0.401 0.000 2.880 18 C HA 0.330 nan 4.460 nan 0.000 0.320 18 C C -1.298 173.470 174.990 -0.370 0.000 1.176 18 C CA -0.793 57.995 59.018 -0.383 0.000 1.390 18 C CB 3.385 30.882 27.740 -0.405 0.000 1.846 18 C HN -0.003 7.956 8.230 -0.348 0.061 0.478 19 H N 2.221 121.150 119.070 -0.234 0.000 2.640 19 H HA 0.225 nan 4.556 nan 0.000 0.297 19 H C -0.591 174.498 175.328 -0.399 0.000 1.073 19 H CA -1.929 53.933 56.048 -0.310 0.000 1.305 19 H CB -0.055 29.468 29.762 -0.398 0.000 1.404 19 H HN 0.571 8.910 8.280 0.098 0.000 0.459 20 I N 5.107 125.583 120.570 -0.157 0.000 2.396 20 I HA -0.038 nan 4.170 nan 0.000 0.289 20 I C -0.082 176.019 176.117 -0.027 0.000 1.056 20 I CA -0.518 60.743 61.300 -0.065 0.000 1.365 20 I CB -1.191 36.798 38.000 -0.018 0.000 1.407 20 I HN 0.517 8.652 8.210 -0.125 0.000 0.509 21 H N 8.890 128.005 119.070 0.074 0.000 2.731 21 H HA 0.343 nan 4.556 nan 0.000 0.368 21 H C -1.550 173.743 175.328 -0.058 0.000 1.168 21 H CA -1.860 54.171 56.048 -0.029 0.000 1.181 21 H CB 3.844 33.558 29.762 -0.080 0.000 1.743 21 H HN 0.777 9.157 8.280 0.167 0.000 0.547 22 K N 1.875 122.244 120.400 -0.052 0.000 2.358 22 K HA 0.460 nan 4.320 nan 0.000 0.260 22 K C -1.256 175.230 176.600 -0.190 0.000 0.956 22 K CA -0.632 55.634 56.287 -0.034 0.000 0.834 22 K CB 1.884 34.379 32.500 -0.008 0.000 1.102 22 K HN 0.308 8.477 8.250 -0.136 0.000 0.431 23 Y N 4.575 124.895 120.300 0.033 0.000 2.330 23 Y HA 0.314 nan 4.550 nan 0.000 0.336 23 Y C -1.792 174.108 175.900 0.001 0.000 1.036 23 Y CA -1.948 56.158 58.100 0.010 0.000 1.125 23 Y CB 0.926 39.388 38.460 0.002 0.000 1.194 23 Y HN 0.750 9.091 8.280 0.285 0.110 0.469 24 P HA 0.118 nan 4.420 nan 0.000 0.274 24 P C -0.649 176.696 177.300 0.074 0.000 1.246 24 P CA -0.682 62.465 63.100 0.077 0.000 0.795 24 P CB 1.009 32.735 31.700 0.044 0.000 1.006 25 S N 1.693 117.417 115.700 0.040 0.000 2.546 25 S HA -0.259 nan 4.470 nan 0.000 0.290 25 S C -0.092 174.519 174.600 0.018 0.000 1.290 25 S CA 1.977 60.190 58.200 0.021 0.000 1.069 25 S CB -0.130 63.074 63.200 0.006 0.000 0.846 25 S HN 0.043 8.372 8.310 0.031 0.000 0.495 26 K N -0.132 120.273 120.400 0.008 0.000 3.548 26 K HA -0.414 nan 4.320 nan 0.000 0.296 26 K C -0.397 176.207 176.600 0.006 0.000 1.324 26 K CA 1.389 57.676 56.287 -0.001 0.000 0.976 26 K CB -0.826 31.671 32.500 -0.005 0.000 1.294 26 K HN 0.981 9.233 8.250 0.003 0.000 0.464 27 S N -0.158 115.564 115.700 0.037 0.000 2.549 27 S HA 0.009 nan 4.470 nan 0.000 0.283 27 S C -0.199 174.399 174.600 -0.004 0.000 1.320 27 S CA 1.246 59.485 58.200 0.065 0.000 1.058 27 S CB 0.891 64.211 63.200 0.199 0.000 0.882 27 S HN -0.218 8.053 8.310 0.052 0.071 0.498 28 T N 5.927 120.476 114.554 -0.009 0.000 2.771 28 T HA 0.403 nan 4.350 nan 0.000 0.291 28 T C 0.092 174.751 174.700 -0.069 0.000 0.954 28 T CA 0.318 62.380 62.100 -0.063 0.000 1.045 28 T CB 0.141 68.948 68.868 -0.102 0.000 0.917 28 T HN 0.065 8.319 8.240 0.023 0.000 0.484 29 L N 4.607 125.708 121.223 -0.204 0.000 2.292 29 L HA 0.421 nan 4.340 nan 0.000 0.196 29 L C 0.561 177.371 176.870 -0.100 0.000 1.246 29 L CA 0.593 55.245 54.840 -0.314 0.000 0.864 29 L CB 0.587 42.217 42.059 -0.714 0.000 1.044 29 L HN -0.158 7.952 8.230 -0.200 0.000 0.504 30 I N -3.260 117.210 120.570 -0.168 0.000 2.575 30 I HA -0.175 nan 4.170 nan 0.000 0.285 30 I C -1.164 174.912 176.117 -0.068 0.000 1.085 30 I CA 0.597 61.847 61.300 -0.082 0.000 1.403 30 I CB 0.666 38.580 38.000 -0.144 0.000 1.409 30 I HN -0.775 7.290 8.210 -0.242 0.000 0.557 31 H N 4.799 123.682 119.070 -0.311 0.000 2.469 31 H HA 0.281 nan 4.556 nan 0.000 0.342 31 H C -1.392 173.393 175.328 -0.906 0.000 1.115 31 H CA -1.741 53.933 56.048 -0.623 0.000 1.204 31 H CB 0.913 30.511 29.762 -0.272 0.000 1.492 31 H HN 0.035 8.476 8.280 0.024 -0.147 0.499 32 Q N 4.598 123.408 119.800 -1.650 0.000 2.392 32 Q HA -0.337 nan 4.340 nan 0.000 0.262 32 Q C 0.595 176.234 176.000 -0.601 0.000 1.003 32 Q CA 1.420 56.596 55.803 -1.045 0.000 0.888 32 Q CB 0.658 28.577 28.738 -1.365 0.000 1.260 32 Q HN 0.358 6.537 8.270 -3.486 0.000 0.435 33 G N 6.247 114.860 108.800 -0.311 0.000 2.268 33 G HA2 -0.476 nan 3.960 nan 0.000 0.240 33 G HA3 -0.476 nan 3.960 nan 0.000 0.240 33 G C -0.491 174.325 174.900 -0.140 0.000 1.010 33 G CA -0.335 44.663 45.100 -0.170 0.000 0.618 33 G HN 0.849 8.977 8.290 -0.270 0.000 0.516 34 E N 0.889 120.988 120.200 -0.170 0.000 2.438 34 E HA -0.048 nan 4.350 nan 0.000 0.261 34 E C -0.545 175.997 176.600 -0.095 0.000 1.103 34 E CA 0.300 56.616 56.400 -0.141 0.000 0.959 34 E CB 0.673 30.286 29.700 -0.145 0.000 0.958 34 E HN -0.489 7.668 8.360 -0.221 0.071 0.447 35 K N -0.688 119.664 120.400 -0.079 0.000 2.322 35 K HA 0.184 nan 4.320 nan 0.000 0.283 35 K C -0.736 175.823 176.600 -0.069 0.000 1.042 35 K CA -0.761 55.493 56.287 -0.055 0.000 0.958 35 K CB -0.217 32.256 32.500 -0.045 0.000 0.984 35 K HN 0.100 8.297 8.250 -0.087 0.000 0.473 36 A N 4.654 127.452 122.820 -0.037 0.000 2.409 36 A HA -0.046 nan 4.320 nan 0.000 0.267 36 A C -1.141 176.302 177.584 -0.235 0.000 1.127 36 A CA 0.710 52.701 52.037 -0.076 0.000 0.795 36 A CB 0.079 19.154 19.000 0.125 0.000 1.061 36 A HN 0.449 8.599 8.150 0.001 0.000 0.502 37 E N 2.643 122.494 120.200 -0.580 0.000 2.673 37 E HA 0.147 nan 4.350 nan 0.000 0.215 37 E C -1.932 174.069 176.600 -0.998 0.000 0.935 37 E CA 0.939 56.934 56.400 -0.676 0.000 1.341 37 E CB 2.271 31.807 29.700 -0.273 0.000 1.277 37 E HN 0.465 8.525 8.360 -0.499 0.000 0.667 38 T N 0.355 114.265 114.554 -1.073 0.000 2.921 38 T HA 0.589 nan 4.350 nan 0.000 0.297 38 T C -2.020 172.256 174.700 -0.706 0.000 1.013 38 T CA -0.473 61.173 62.100 -0.755 0.000 0.990 38 T CB 2.508 71.034 68.868 -0.570 0.000 1.023 38 T HN -0.681 6.958 8.240 -1.001 0.000 0.447 39 L N 5.274 126.283 121.223 -0.356 0.000 2.379 39 L HA 0.706 nan 4.340 nan 0.000 0.269 39 L C -2.018 174.672 176.870 -0.300 0.000 1.084 39 L CA -1.389 53.396 54.840 -0.091 0.000 0.802 39 L CB 2.809 44.824 42.059 -0.073 0.000 1.175 39 L HN 0.396 8.456 8.230 -0.284 0.000 0.448 40 Y N 0.550 120.941 120.300 0.152 0.000 2.602 40 Y HA 0.593 nan 4.550 nan 0.000 0.342 40 Y C -1.569 174.457 175.900 0.210 0.000 1.029 40 Y CA -1.896 56.296 58.100 0.153 0.000 1.080 40 Y CB 3.902 42.410 38.460 0.080 0.000 1.284 40 Y HN 0.623 9.133 8.280 0.384 0.000 0.485 41 Y N 0.630 121.037 120.300 0.179 0.000 2.386 41 Y HA 0.422 nan 4.550 nan 0.000 0.334 41 Y C -2.055 173.834 175.900 -0.018 0.000 1.002 41 Y CA -1.643 56.410 58.100 -0.079 0.000 1.068 41 Y CB 3.678 42.039 38.460 -0.165 0.000 1.203 41 Y HN 0.579 8.990 8.280 0.385 0.100 0.443 42 I N 8.296 128.572 120.570 -0.490 0.000 2.406 42 I HA -0.144 nan 4.170 nan 0.000 0.293 42 I C -0.249 175.749 176.117 -0.199 0.000 1.101 42 I CA 1.232 62.381 61.300 -0.251 0.000 1.334 42 I CB -1.115 36.737 38.000 -0.245 0.000 1.421 42 I HN 0.807 8.564 8.210 -0.756 0.000 0.513 43 V N 9.880 129.840 119.914 0.077 0.000 2.446 43 V HA -0.033 nan 4.120 nan 0.000 0.244 43 V C 0.140 176.281 176.094 0.078 0.000 1.039 43 V CA 2.579 64.978 62.300 0.166 0.000 1.045 43 V CB 0.434 32.366 31.823 0.181 0.000 0.681 43 V HN 0.833 9.083 8.190 0.101 0.000 0.459 44 K N -3.888 116.543 120.400 0.051 0.000 2.508 44 K HA 0.380 nan 4.320 nan 0.000 0.260 44 K C -1.379 175.231 176.600 0.016 0.000 0.949 44 K CA -1.577 54.729 56.287 0.032 0.000 0.834 44 K CB 4.202 36.728 32.500 0.042 0.000 1.365 44 K HN -0.282 8.005 8.250 0.061 0.000 0.437 45 G N 3.254 112.055 108.800 0.002 0.000 2.661 45 G HA2 -0.332 nan 3.960 nan 0.000 0.685 45 G HA3 -0.332 nan 3.960 nan 0.000 0.685 45 G C -2.441 172.443 174.900 -0.027 0.000 1.298 45 G CA -0.333 44.764 45.100 -0.006 0.000 0.855 45 G HN -0.212 8.282 8.290 -0.000 -0.205 0.560 46 S N -1.050 114.631 115.700 -0.031 0.000 2.526 46 S HA 0.856 nan 4.470 nan 0.000 0.293 46 S C -1.764 172.818 174.600 -0.030 0.000 1.092 46 S CA -0.672 57.505 58.200 -0.038 0.000 0.980 46 S CB 3.048 66.209 63.200 -0.066 0.000 1.048 46 S HN 0.090 8.384 8.310 -0.027 0.000 0.483 47 V N 2.575 122.486 119.914 -0.006 0.000 2.914 47 V HA 0.766 nan 4.120 nan 0.000 0.314 47 V C -2.191 173.966 176.094 0.105 0.000 1.084 47 V CA -1.505 60.798 62.300 0.006 0.000 0.963 47 V CB 4.448 36.241 31.823 -0.049 0.000 1.025 47 V HN 0.517 8.712 8.190 0.008 0.000 0.432 48 A N 5.487 128.376 122.820 0.114 0.000 2.318 48 A HA 0.835 nan 4.320 nan 0.000 0.317 48 A C -1.961 175.656 177.584 0.056 0.000 1.159 48 A CA -2.039 50.097 52.037 0.165 0.000 0.799 48 A CB 2.524 21.654 19.000 0.217 0.000 1.194 48 A HN 0.643 8.827 8.150 0.057 0.000 0.479 49 V N 4.458 124.383 119.914 0.018 0.000 2.385 49 V HA 0.638 nan 4.120 nan 0.000 0.269 49 V C -1.368 174.735 176.094 0.015 0.000 1.043 49 V CA 0.066 62.378 62.300 0.019 0.000 0.906 49 V CB -0.703 31.122 31.823 0.003 0.000 0.995 49 V HN 0.844 9.030 8.190 -0.007 0.000 0.467 50 L N 3.918 125.189 121.223 0.079 0.000 2.415 50 L HA 1.056 nan 4.340 nan 0.000 0.256 50 L C -2.199 174.776 176.870 0.174 0.000 1.010 50 L CA -1.296 53.582 54.840 0.063 0.000 0.826 50 L CB 3.334 45.390 42.059 -0.005 0.000 1.405 50 L HN 0.894 9.101 8.230 0.140 0.107 0.410 51 I N -5.983 114.650 120.570 0.106 0.000 2.689 51 I HA 0.672 nan 4.170 nan 0.000 0.299 51 I C -2.165 173.955 176.117 0.006 0.000 1.059 51 I CA -1.776 59.630 61.300 0.176 0.000 1.055 51 I CB 3.267 41.352 38.000 0.142 0.000 1.243 51 I HN 0.722 8.950 8.210 0.030 0.000 0.425 52 K N 2.233 122.605 120.400 -0.046 0.000 2.385 52 K HA 0.645 nan 4.320 nan 0.000 0.248 52 K C -1.601 174.974 176.600 -0.041 0.000 0.955 52 K CA -1.790 54.408 56.287 -0.147 0.000 0.816 52 K CB 2.743 35.025 32.500 -0.365 0.000 1.250 52 K HN -0.024 8.293 8.250 0.111 0.000 0.434 53 D N 0.897 121.271 120.400 -0.044 0.000 2.283 53 D HA 0.132 nan 4.640 nan 0.000 0.248 53 D C 1.073 177.364 176.300 -0.015 0.000 1.072 53 D CA -0.737 53.256 54.000 -0.011 0.000 0.929 53 D CB 2.586 43.377 40.800 -0.016 0.000 1.182 53 D HN 0.656 8.877 8.370 -0.066 0.110 0.433 54 E N 2.616 122.822 120.200 0.010 0.000 2.209 54 E HA -0.220 nan 4.350 nan 0.000 0.196 54 E C 0.612 177.210 176.600 -0.005 0.000 0.993 54 E CA 2.521 58.928 56.400 0.013 0.000 0.819 54 E CB -0.312 29.402 29.700 0.023 0.000 0.745 54 E HN 0.522 8.895 8.360 0.021 0.000 0.477 55 E N -1.982 118.210 120.200 -0.012 0.000 2.368 55 E HA 0.040 nan 4.350 nan 0.000 0.188 55 E C 0.396 176.976 176.600 -0.033 0.000 1.061 55 E CA -0.998 55.391 56.400 -0.018 0.000 0.933 55 E CB -0.532 29.160 29.700 -0.014 0.000 1.091 55 E HN -0.615 7.998 8.360 -0.010 -0.260 0.458 56 G N -1.306 107.465 108.800 -0.049 0.000 2.284 56 G HA2 -0.426 nan 3.960 nan 0.000 0.230 56 G HA3 -0.426 nan 3.960 nan 0.000 0.230 56 G C -0.884 173.964 174.900 -0.087 0.000 1.021 56 G CA 0.066 45.122 45.100 -0.074 0.000 0.619 56 G HN 0.318 8.399 8.290 -0.047 0.181 0.510 57 K N 3.014 123.374 120.400 -0.067 0.000 2.401 57 K HA -0.033 nan 4.320 nan 0.000 0.278 57 K C -1.319 175.230 176.600 -0.085 0.000 1.018 57 K CA -0.415 55.832 56.287 -0.067 0.000 0.981 57 K CB 0.628 33.100 32.500 -0.046 0.000 0.933 57 K HN 0.168 8.387 8.250 -0.052 0.000 0.477 58 E N 3.473 123.617 120.200 -0.094 0.000 2.288 58 E HA 0.702 nan 4.350 nan 0.000 0.268 58 E C -1.642 174.912 176.600 -0.077 0.000 0.885 58 E CA -1.973 54.363 56.400 -0.107 0.000 0.767 58 E CB 2.558 32.158 29.700 -0.167 0.000 1.220 58 E HN -0.046 8.263 8.360 -0.084 0.000 0.427 59 M N 2.111 121.672 119.600 -0.065 0.000 2.393 59 M HA 0.380 nan 4.480 nan 0.000 0.316 59 M C -1.815 174.447 176.300 -0.063 0.000 1.087 59 M CA -0.664 54.601 55.300 -0.058 0.000 0.937 59 M CB 4.139 36.712 32.600 -0.045 0.000 1.668 59 M HN 0.721 8.973 8.290 -0.063 0.000 0.438 60 I N 4.600 125.115 120.570 -0.091 0.000 2.416 60 I HA 0.053 nan 4.170 nan 0.000 0.288 60 I C -0.338 175.693 176.117 -0.143 0.000 1.051 60 I CA 0.744 61.960 61.300 -0.139 0.000 1.375 60 I CB 0.236 38.095 38.000 -0.235 0.000 1.407 60 I HN 0.623 8.779 8.210 -0.091 0.000 0.516 61 L N 7.332 128.487 121.223 -0.113 0.000 2.202 61 L HA -0.038 nan 4.340 nan 0.000 0.205 61 L C -0.520 176.269 176.870 -0.136 0.000 1.083 61 L CA 1.672 56.457 54.840 -0.091 0.000 0.790 61 L CB 0.801 42.837 42.059 -0.038 0.000 0.942 61 L HN 0.854 8.920 8.230 -0.095 0.107 0.452 62 S N -5.639 109.943 115.700 -0.196 0.000 2.633 62 S HA 0.093 nan 4.470 nan 0.000 0.271 62 S C -2.280 172.174 174.600 -0.243 0.000 1.112 62 S CA -0.375 57.686 58.200 -0.231 0.000 0.828 62 S CB 1.265 64.415 63.200 -0.084 0.000 1.086 62 S HN -0.697 7.505 8.310 -0.180 0.000 0.461 63 Y N 0.146 120.441 120.300 -0.008 0.000 2.342 63 Y HA 0.685 nan 4.550 nan 0.000 0.334 63 Y C -0.524 175.366 175.900 -0.017 0.000 1.067 63 Y CA -0.902 57.190 58.100 -0.015 0.000 1.128 63 Y CB 1.465 39.916 38.460 -0.015 0.000 1.200 63 Y HN 0.184 8.421 8.280 -0.071 0.000 0.464 64 L N 3.468 124.772 121.223 0.134 0.000 2.334 64 L HA 0.542 nan 4.340 nan 0.000 0.276 64 L C -1.860 175.026 176.870 0.026 0.000 1.014 64 L CA -0.813 54.058 54.840 0.051 0.000 0.815 64 L CB 3.493 45.560 42.059 0.014 0.000 1.268 64 L HN 0.649 8.973 8.230 0.155 0.000 0.428 65 N N 1.650 120.346 118.700 -0.007 0.000 2.890 65 N HA 0.710 nan 4.740 nan 0.000 0.317 65 N C -1.451 174.013 175.510 -0.076 0.000 1.355 65 N CA -1.186 51.847 53.050 -0.029 0.000 0.803 65 N CB 3.050 41.528 38.487 -0.014 0.000 1.465 65 N HN 0.298 8.971 8.380 -0.014 -0.300 0.591 66 Q N -0.788 118.967 119.800 -0.075 0.000 2.386 66 Q HA -0.386 nan 4.340 nan 0.000 0.282 66 Q C 1.094 177.003 176.000 -0.152 0.000 1.050 66 Q CA 1.648 57.380 55.803 -0.118 0.000 0.918 66 Q CB -0.098 28.609 28.738 -0.051 0.000 1.266 66 Q HN -0.062 8.178 8.270 -0.050 0.000 0.423 67 G N 2.595 111.202 108.800 -0.322 0.000 2.213 67 G HA2 -0.474 nan 3.960 nan 0.000 0.236 67 G HA3 -0.474 nan 3.960 nan 0.000 0.236 67 G C -0.824 173.752 174.900 -0.541 0.000 0.991 67 G CA -0.297 44.607 45.100 -0.327 0.000 0.629 67 G HN 0.973 9.000 8.290 -0.439 0.000 0.517 68 D N 1.726 121.842 120.400 -0.472 0.000 2.225 68 D HA 0.374 nan 4.640 nan 0.000 0.249 68 D C -0.851 175.210 176.300 -0.399 0.000 1.052 68 D CA 0.163 53.990 54.000 -0.287 0.000 0.909 68 D CB 1.153 41.890 40.800 -0.105 0.000 1.186 68 D HN -0.666 7.408 8.370 -0.373 0.072 0.431 69 F N 1.060 120.939 119.950 -0.118 0.000 2.418 69 F HA 0.298 nan 4.527 nan 0.000 0.341 69 F C -0.304 175.497 175.800 0.002 0.000 1.120 69 F CA 1.241 59.230 58.000 -0.019 0.000 1.232 69 F CB 1.277 40.293 39.000 0.028 0.000 1.175 69 F HN 0.580 9.442 8.300 0.277 -0.396 0.569 70 I N 0.888 121.606 120.570 0.247 0.000 2.509 70 I HA 0.267 nan 4.170 nan 0.000 0.293 70 I C -0.178 176.116 176.117 0.296 0.000 1.020 70 I CA -0.616 60.790 61.300 0.177 0.000 1.088 70 I CB 2.475 40.504 38.000 0.048 0.000 1.267 70 I HN 0.224 8.530 8.210 0.330 0.103 0.430 71 G N 4.056 112.988 108.800 0.220 0.000 2.132 71 G HA2 -0.358 nan 3.960 nan 0.000 0.234 71 G HA3 -0.358 nan 3.960 nan 0.000 0.234 71 G C 0.482 175.511 174.900 0.216 0.000 0.989 71 G CA 0.492 45.745 45.100 0.254 0.000 0.676 71 G HN 0.479 8.858 8.290 0.149 0.000 0.522 72 E N -0.405 119.870 120.200 0.126 0.000 2.077 72 E HA -0.259 nan 4.350 nan 0.000 0.193 72 E C 1.346 177.933 176.600 -0.022 0.000 0.989 72 E CA 2.338 58.739 56.400 0.002 0.000 0.800 72 E CB -1.178 28.529 29.700 0.013 0.000 0.746 72 E HN 0.190 8.634 8.360 0.141 0.000 0.452 73 L N -1.575 119.692 121.223 0.074 0.000 2.551 73 L HA -0.151 nan 4.340 nan 0.000 0.230 73 L C 1.274 178.184 176.870 0.067 0.000 1.163 73 L CA 1.397 56.295 54.840 0.097 0.000 0.826 73 L CB -1.135 40.979 42.059 0.093 0.000 0.943 73 L HN 0.008 8.294 8.230 0.094 0.000 0.452 74 G N -3.277 105.549 108.800 0.044 0.000 2.719 74 G HA2 0.077 nan 3.960 nan 0.000 0.211 74 G HA3 0.077 nan 3.960 nan 0.000 0.211 74 G C 0.925 175.589 174.900 -0.394 0.000 1.140 74 G CA 0.427 45.562 45.100 0.057 0.000 0.790 74 G HN -0.669 7.618 8.290 0.099 0.062 0.529 75 L N 1.924 122.550 121.223 -0.994 0.000 2.189 75 L HA -0.340 nan 4.340 nan 0.000 0.214 75 L C 1.063 177.319 176.870 -1.022 0.000 1.097 75 L CA 2.891 56.882 54.840 -1.416 0.000 0.764 75 L CB -0.098 41.116 42.059 -1.408 0.000 0.900 75 L HN -0.090 7.700 8.230 -0.734 0.000 0.436 76 F N -5.148 114.679 119.950 -0.206 0.000 2.446 76 F HA 0.099 nan 4.527 nan 0.000 0.292 76 F C 0.168 175.925 175.800 -0.071 0.000 1.096 76 F CA 0.716 58.650 58.000 -0.111 0.000 1.438 76 F CB 0.434 39.388 39.000 -0.077 0.000 1.107 76 F HN -0.340 7.627 8.300 -0.487 0.041 0.546 77 E N -0.562 119.681 120.200 0.071 0.000 2.224 77 E HA 0.120 nan 4.350 nan 0.000 0.265 77 E C -1.767 174.857 176.600 0.041 0.000 0.878 77 E CA -1.808 54.629 56.400 0.061 0.000 0.759 77 E CB 2.158 31.900 29.700 0.070 0.000 1.164 77 E HN -0.663 7.698 8.360 0.002 0.000 0.414 78 E N 4.205 124.429 120.200 0.040 0.000 2.498 78 E HA -0.237 nan 4.350 nan 0.000 0.252 78 E C 0.275 176.904 176.600 0.048 0.000 1.025 78 E CA 1.049 57.477 56.400 0.047 0.000 0.938 78 E CB 0.079 29.802 29.700 0.038 0.000 0.947 78 E HN 0.498 8.882 8.360 0.039 0.000 0.478 79 G N 4.395 113.231 108.800 0.060 0.000 2.203 79 G HA2 -0.416 nan 3.960 nan 0.000 0.231 79 G HA3 -0.416 nan 3.960 nan 0.000 0.231 79 G C -0.866 174.059 174.900 0.040 0.000 1.058 79 G CA -0.215 44.911 45.100 0.044 0.000 0.781 79 G HN 0.358 8.698 8.290 0.083 0.000 0.496 80 Q N -1.250 118.585 119.800 0.057 0.000 2.226 80 Q HA 0.217 nan 4.340 nan 0.000 0.256 80 Q C -0.546 175.473 176.000 0.031 0.000 0.962 80 Q CA -1.488 54.342 55.803 0.045 0.000 0.887 80 Q CB 1.970 30.743 28.738 0.058 0.000 1.282 80 Q HN -0.221 8.100 8.270 0.084 0.000 0.449 81 E N 0.556 120.761 120.200 0.008 0.000 2.349 81 E HA 0.291 nan 4.350 nan 0.000 0.262 81 E C -0.392 176.195 176.600 -0.022 0.000 1.088 81 E CA -0.497 55.891 56.400 -0.021 0.000 0.899 81 E CB 0.959 30.637 29.700 -0.037 0.000 1.044 81 E HN 0.214 8.580 8.360 0.010 0.000 0.420 82 R N 1.620 122.085 120.500 -0.057 0.000 2.489 82 R HA 0.009 nan 4.340 nan 0.000 0.287 82 R C 1.561 177.799 176.300 -0.102 0.000 1.053 82 R CA 0.442 56.502 56.100 -0.066 0.000 1.036 82 R CB -0.029 30.207 30.300 -0.107 0.000 0.966 82 R HN 0.615 8.840 8.270 -0.075 0.000 0.432 83 S N 4.935 120.603 115.700 -0.053 0.000 2.453 83 S HA -0.118 nan 4.470 nan 0.000 0.231 83 S C -0.300 174.274 174.600 -0.043 0.000 1.005 83 S CA 2.407 60.584 58.200 -0.037 0.000 0.949 83 S CB 0.449 63.652 63.200 0.005 0.000 0.774 83 S HN 0.524 8.824 8.310 -0.017 0.000 0.510 84 A N -0.122 122.654 122.820 -0.073 0.000 2.588 84 A HA 0.350 nan 4.320 nan 0.000 0.290 84 A C -2.343 175.210 177.584 -0.052 0.000 1.136 84 A CA -0.471 51.576 52.037 0.017 0.000 0.681 84 A CB 2.173 21.218 19.000 0.076 0.000 1.282 84 A HN -0.636 7.452 8.150 -0.103 0.000 0.421 85 W N -1.387 119.898 121.300 -0.025 0.000 2.381 85 W HA 0.149 nan 4.660 nan 0.000 0.329 85 W C -0.824 175.654 176.519 -0.068 0.000 1.157 85 W CA -0.697 56.620 57.345 -0.047 0.000 1.240 85 W CB 2.667 32.086 29.460 -0.068 0.000 1.199 85 W HN 0.514 9.048 8.180 0.590 0.000 0.579 86 V N 3.992 123.958 119.914 0.088 0.000 2.409 86 V HA 0.570 nan 4.120 nan 0.000 0.290 86 V C -2.008 174.064 176.094 -0.035 0.000 1.017 86 V CA -1.305 60.989 62.300 -0.010 0.000 0.841 86 V CB 0.971 32.728 31.823 -0.109 0.000 1.003 86 V HN -0.005 8.220 8.190 0.059 0.000 0.426 87 R N 6.672 127.166 120.500 -0.010 0.000 2.589 87 R HA 0.854 nan 4.340 nan 0.000 0.293 87 R C -1.597 174.670 176.300 -0.055 0.000 0.963 87 R CA -2.740 53.336 56.100 -0.040 0.000 0.905 87 R CB 3.927 34.220 30.300 -0.012 0.000 1.144 87 R HN 0.771 9.051 8.270 0.017 0.000 0.459 88 A N 5.410 128.182 122.820 -0.081 0.000 2.438 88 A HA 0.097 nan 4.320 nan 0.000 0.280 88 A C -0.138 177.432 177.584 -0.023 0.000 1.160 88 A CA -0.229 51.772 52.037 -0.060 0.000 0.821 88 A CB 0.020 18.996 19.000 -0.039 0.000 1.101 88 A HN 0.971 9.067 8.150 -0.091 0.000 0.515 89 K N 3.874 124.262 120.400 -0.021 0.000 2.288 89 K HA -0.170 nan 4.320 nan 0.000 0.201 89 K C -0.206 176.375 176.600 -0.031 0.000 1.048 89 K CA 2.185 58.455 56.287 -0.028 0.000 0.956 89 K CB 0.444 32.907 32.500 -0.062 0.000 0.746 89 K HN 0.438 8.574 8.250 -0.023 0.100 0.461 90 T N -5.253 109.289 114.554 -0.020 0.000 2.647 90 T HA 0.154 nan 4.350 nan 0.000 0.295 90 T C -2.039 172.670 174.700 0.016 0.000 1.126 90 T CA -2.295 59.799 62.100 -0.010 0.000 1.040 90 T CB 2.296 71.151 68.868 -0.022 0.000 1.472 90 T HN -0.808 7.368 8.240 -0.016 0.055 0.500 91 A N 0.416 123.249 122.820 0.023 0.000 2.444 91 A HA 0.195 nan 4.320 nan 0.000 0.273 91 A C -0.543 177.076 177.584 0.059 0.000 1.136 91 A CA 0.020 52.085 52.037 0.047 0.000 0.799 91 A CB 0.095 19.115 19.000 0.033 0.000 1.081 91 A HN 0.189 8.346 8.150 0.012 0.000 0.509 92 C N 5.166 124.528 119.300 0.104 0.000 2.382 92 C HA 0.369 nan 4.460 nan 0.000 0.327 92 C C -1.045 174.042 174.990 0.162 0.000 1.250 92 C CA -1.015 58.069 59.018 0.110 0.000 1.707 92 C CB 1.884 29.676 27.740 0.088 0.000 2.272 92 C HN 0.739 9.057 8.230 0.146 0.000 0.506 93 E N 4.756 125.029 120.200 0.123 0.000 2.081 93 E HA 0.504 nan 4.350 nan 0.000 0.276 93 E C -1.842 174.857 176.600 0.165 0.000 0.950 93 E CA -0.515 55.966 56.400 0.134 0.000 0.776 93 E CB 1.402 31.157 29.700 0.093 0.000 1.094 93 E HN 0.293 8.592 8.360 0.089 0.115 0.402 94 V N 6.165 126.225 119.914 0.244 0.000 2.448 94 V HA 0.666 nan 4.120 nan 0.000 0.295 94 V C -1.461 174.795 176.094 0.270 0.000 1.025 94 V CA -1.832 60.627 62.300 0.266 0.000 0.859 94 V CB 2.791 34.813 31.823 0.332 0.000 0.988 94 V HN 0.831 9.188 8.190 0.278 0.000 0.431 95 A N 7.202 130.167 122.820 0.241 0.000 2.340 95 A HA 0.538 nan 4.320 nan 0.000 0.268 95 A C -1.506 176.176 177.584 0.163 0.000 1.100 95 A CA -1.503 50.622 52.037 0.146 0.000 0.803 95 A CB 1.209 20.275 19.000 0.111 0.000 1.043 95 A HN 1.005 9.213 8.150 0.271 0.104 0.488 96 E N 0.705 120.931 120.200 0.043 0.000 2.246 96 E HA 0.762 nan 4.350 nan 0.000 0.266 96 E C -1.581 175.013 176.600 -0.010 0.000 0.880 96 E CA -1.197 55.175 56.400 -0.046 0.000 0.762 96 E CB 3.280 32.938 29.700 -0.069 0.000 1.180 96 E HN -0.046 8.209 8.360 0.003 0.106 0.416 97 I N 2.490 123.014 120.570 -0.077 0.000 2.689 97 I HA 0.318 nan 4.170 nan 0.000 0.299 97 I C -1.461 174.650 176.117 -0.011 0.000 1.059 97 I CA -1.781 59.520 61.300 0.001 0.000 1.055 97 I CB 3.485 41.532 38.000 0.079 0.000 1.243 97 I HN 0.585 8.688 8.210 -0.178 0.000 0.425 98 S N 4.060 119.793 115.700 0.055 0.000 2.549 98 S HA 0.115 nan 4.470 nan 0.000 0.283 98 S C 1.177 175.871 174.600 0.156 0.000 1.320 98 S CA 0.323 58.547 58.200 0.039 0.000 1.058 98 S CB 0.445 63.684 63.200 0.064 0.000 0.882 98 S HN 0.231 8.597 8.310 0.094 0.000 0.498 99 Y N 5.503 125.797 120.300 -0.010 0.000 2.081 99 Y HA -0.509 nan 4.550 nan 0.000 0.280 99 Y C 2.094 178.031 175.900 0.063 0.000 1.163 99 Y CA 3.065 61.172 58.100 0.011 0.000 1.135 99 Y CB -0.741 37.697 38.460 -0.036 0.000 0.970 99 Y HN 0.591 8.882 8.280 0.018 0.000 0.498 100 K N -3.349 117.176 120.400 0.209 0.000 2.218 100 K HA -0.361 nan 4.320 nan 0.000 0.205 100 K C 2.368 179.037 176.600 0.115 0.000 1.046 100 K CA 3.191 59.553 56.287 0.125 0.000 0.933 100 K CB -0.857 31.697 32.500 0.090 0.000 0.728 100 K HN 0.281 8.656 8.250 0.208 0.000 0.454 101 K N -0.842 119.642 120.400 0.140 0.000 2.166 101 K HA -0.101 nan 4.320 nan 0.000 0.201 101 K C 1.981 178.675 176.600 0.157 0.000 1.052 101 K CA 1.884 58.246 56.287 0.125 0.000 0.969 101 K CB 0.088 32.656 32.500 0.113 0.000 0.761 101 K HN -0.661 7.508 8.250 0.165 0.180 0.459 102 F N 1.716 121.698 119.950 0.053 0.000 2.161 102 F HA -0.402 nan 4.527 nan 0.000 0.300 102 F C 1.663 177.481 175.800 0.029 0.000 1.089 102 F CA 3.325 61.355 58.000 0.050 0.000 1.282 102 F CB -0.017 39.022 39.000 0.065 0.000 1.010 102 F HN 0.191 8.696 8.300 0.343 0.000 0.485 103 R N -2.197 118.338 120.500 0.058 0.000 2.113 103 R HA -0.502 nan 4.340 nan 0.000 0.244 103 R C 2.259 178.531 176.300 -0.048 0.000 1.142 103 R CA 3.960 60.044 56.100 -0.026 0.000 0.953 103 R CB -0.764 29.547 30.300 0.019 0.000 0.860 103 R HN 0.291 8.663 8.270 0.168 -0.001 0.438 104 Q N -1.095 118.707 119.800 0.002 0.000 2.050 104 Q HA -0.300 nan 4.340 nan 0.000 0.202 104 Q C 2.659 178.682 176.000 0.039 0.000 0.980 104 Q CA 3.033 58.854 55.803 0.030 0.000 0.840 104 Q CB -0.265 28.510 28.738 0.063 0.000 0.898 104 Q HN -0.566 7.621 8.270 0.035 0.104 0.424 105 L N -0.379 120.840 121.223 -0.006 0.000 2.131 105 L HA -0.335 nan 4.340 nan 0.000 0.210 105 L C 1.996 178.921 176.870 0.093 0.000 1.092 105 L CA 3.433 58.329 54.840 0.093 0.000 0.759 105 L CB -0.543 41.423 42.059 -0.155 0.000 0.903 105 L HN -0.371 7.763 8.230 -0.040 0.072 0.435 106 I N -1.080 119.389 120.570 -0.168 0.000 2.179 106 I HA -0.493 nan 4.170 nan 0.000 0.242 106 I C 1.677 177.774 176.117 -0.034 0.000 1.088 106 I CA 3.369 64.586 61.300 -0.138 0.000 1.357 106 I CB -0.332 37.553 38.000 -0.192 0.000 1.051 106 I HN -0.099 7.914 8.210 -0.322 0.004 0.409 107 Q N -2.034 117.758 119.800 -0.014 0.000 2.135 107 Q HA -0.233 nan 4.340 nan 0.000 0.204 107 Q C 1.943 177.950 176.000 0.012 0.000 0.981 107 Q CA 2.243 58.047 55.803 0.002 0.000 0.856 107 Q CB 0.056 28.802 28.738 0.013 0.000 0.902 107 Q HN -0.488 7.766 8.270 -0.027 0.000 0.425 108 V N -2.145 117.804 119.914 0.059 0.000 2.453 108 V HA -0.138 nan 4.120 nan 0.000 0.247 108 V C 0.065 176.109 176.094 -0.083 0.000 1.048 108 V CA 1.989 64.322 62.300 0.056 0.000 1.049 108 V CB 0.684 32.655 31.823 0.247 0.000 0.672 108 V HN -0.400 7.765 8.190 0.092 0.080 0.457 109 N N -2.486 116.164 118.700 -0.082 0.000 2.655 109 N HA 0.296 nan 4.740 nan 0.000 0.277 109 N C -2.649 172.818 175.510 -0.072 0.000 1.177 109 N CA -2.068 50.867 53.050 -0.191 0.000 0.882 109 N CB 2.236 40.427 38.487 -0.493 0.000 1.481 109 N HN -0.161 8.087 8.380 0.063 0.170 0.547 110 P HA -0.231 nan 4.420 nan 0.000 0.220 110 P C 0.266 177.554 177.300 -0.020 0.000 1.144 110 P CA 2.497 65.575 63.100 -0.038 0.000 0.800 110 P CB 0.164 31.843 31.700 -0.035 0.000 0.772 111 D N -2.865 117.523 120.400 -0.020 0.000 2.218 111 D HA -0.206 nan 4.640 nan 0.000 0.204 111 D C 1.483 177.814 176.300 0.051 0.000 0.976 111 D CA 2.683 56.689 54.000 0.011 0.000 0.853 111 D CB -0.479 40.322 40.800 0.003 0.000 0.939 111 D HN 0.269 8.705 8.370 -0.051 -0.097 0.481 112 I N -2.053 118.566 120.570 0.082 0.000 2.286 112 I HA -0.282 nan 4.170 nan 0.000 0.245 112 I C 1.559 177.695 176.117 0.032 0.000 1.104 112 I CA 3.484 64.837 61.300 0.089 0.000 1.397 112 I CB -0.828 37.235 38.000 0.106 0.000 1.072 112 I HN -0.774 7.472 8.210 0.090 0.018 0.417 113 L N 0.181 121.398 121.223 -0.010 0.000 2.191 113 L HA -0.294 nan 4.340 nan 0.000 0.212 113 L C 1.603 178.488 176.870 0.025 0.000 1.103 113 L CA 3.124 57.975 54.840 0.018 0.000 0.769 113 L CB -0.494 41.572 42.059 0.012 0.000 0.908 113 L HN -0.797 7.415 8.230 -0.031 0.000 0.438 114 M N -1.157 118.454 119.600 0.018 0.000 2.064 114 M HA -0.393 nan 4.480 nan 0.000 0.260 114 M C 2.338 178.661 176.300 0.038 0.000 1.073 114 M CA 2.578 57.891 55.300 0.021 0.000 1.124 114 M CB -1.530 31.081 32.600 0.018 0.000 1.326 114 M HN 0.217 8.514 8.290 0.013 -0.000 0.410 115 R N -1.111 119.427 120.500 0.064 0.000 2.117 115 R HA -0.357 nan 4.340 nan 0.000 0.243 115 R C 2.805 179.173 176.300 0.113 0.000 1.143 115 R CA 3.268 59.437 56.100 0.115 0.000 0.968 115 R CB -0.353 30.058 30.300 0.185 0.000 0.863 115 R HN -0.019 8.290 8.270 0.065 0.000 0.444 116 L N -0.429 120.789 121.223 -0.007 0.000 1.988 116 L HA -0.315 nan 4.340 nan 0.000 0.207 116 L C 1.327 178.188 176.870 -0.015 0.000 1.071 116 L CA 3.381 58.130 54.840 -0.152 0.000 0.744 116 L CB 0.090 41.916 42.059 -0.389 0.000 0.893 116 L HN 0.103 8.305 8.230 -0.023 0.014 0.433 117 S N -0.611 115.096 115.700 0.013 0.000 2.399 117 S HA -0.455 nan 4.470 nan 0.000 0.231 117 S C 2.209 176.821 174.600 0.019 0.000 1.022 117 S CA 3.666 61.875 58.200 0.016 0.000 0.983 117 S CB -0.182 63.013 63.200 -0.008 0.000 0.803 117 S HN -0.227 8.092 8.310 0.014 0.000 0.480 118 A N 1.291 124.131 122.820 0.032 0.000 1.883 118 A HA -0.373 nan 4.320 nan 0.000 0.217 118 A C 1.737 179.352 177.584 0.052 0.000 1.186 118 A CA 3.324 55.385 52.037 0.040 0.000 0.624 118 A CB -1.085 17.947 19.000 0.055 0.000 0.822 118 A HN 0.311 8.482 8.150 0.034 -0.001 0.444 119 Q N -1.767 118.079 119.800 0.077 0.000 2.061 119 Q HA -0.426 nan 4.340 nan 0.000 0.204 119 Q C 2.731 178.771 176.000 0.066 0.000 0.984 119 Q CA 3.263 59.120 55.803 0.091 0.000 0.846 119 Q CB -0.050 28.780 28.738 0.154 0.000 0.902 119 Q HN -0.626 7.630 8.270 0.088 0.066 0.421 120 M N -1.485 118.149 119.600 0.057 0.000 2.202 120 M HA -0.417 nan 4.480 nan 0.000 0.262 120 M C 2.084 178.400 176.300 0.026 0.000 1.063 120 M CA 3.582 58.909 55.300 0.045 0.000 1.097 120 M CB -0.318 32.309 32.600 0.045 0.000 1.382 120 M HN 0.075 8.399 8.290 0.057 0.000 0.413 121 A N 0.106 122.938 122.820 0.019 0.000 1.873 121 A HA -0.321 nan 4.320 nan 0.000 0.215 121 A C 2.013 179.606 177.584 0.016 0.000 1.186 121 A CA 3.384 55.427 52.037 0.010 0.000 0.616 121 A CB -0.982 18.022 19.000 0.007 0.000 0.823 121 A HN 0.479 8.564 8.150 0.021 0.077 0.442 122 R N -1.997 118.518 120.500 0.025 0.000 2.120 122 R HA -0.295 nan 4.340 nan 0.000 0.234 122 R C 2.605 178.919 176.300 0.023 0.000 1.123 122 R CA 2.528 58.643 56.100 0.025 0.000 0.975 122 R CB -0.458 29.862 30.300 0.033 0.000 0.866 122 R HN -0.068 8.221 8.270 0.031 0.000 0.446 123 R N 0.214 120.730 120.500 0.026 0.000 2.075 123 R HA -0.242 nan 4.340 nan 0.000 0.232 123 R C 2.406 178.714 176.300 0.013 0.000 1.126 123 R CA 3.566 59.679 56.100 0.022 0.000 0.963 123 R CB -0.324 29.994 30.300 0.030 0.000 0.858 123 R HN -0.062 8.176 8.270 0.033 0.052 0.435 124 L N -0.102 121.128 121.223 0.011 0.000 2.079 124 L HA -0.413 nan 4.340 nan 0.000 0.210 124 L C 1.906 178.778 176.870 0.003 0.000 1.081 124 L CA 3.126 57.968 54.840 0.004 0.000 0.752 124 L CB -0.478 41.581 42.059 -0.000 0.000 0.896 124 L HN 0.449 8.624 8.230 0.014 0.063 0.433 125 Q N -0.539 119.265 119.800 0.007 0.000 2.020 125 Q HA -0.310 nan 4.340 nan 0.000 0.202 125 Q C 2.401 178.405 176.000 0.007 0.000 0.982 125 Q CA 3.736 59.544 55.803 0.008 0.000 0.838 125 Q CB 0.269 29.015 28.738 0.012 0.000 0.899 125 Q HN -0.036 8.244 8.270 0.009 -0.004 0.423 126 V N -5.346 114.572 119.914 0.007 0.000 2.548 126 V HA -0.234 nan 4.120 nan 0.000 0.249 126 V C 1.880 177.970 176.094 -0.007 0.000 1.055 126 V CA 4.021 66.322 62.300 0.002 0.000 1.065 126 V CB -0.862 30.962 31.823 0.003 0.000 0.681 126 V HN 0.213 8.409 8.190 0.010 0.000 0.462 127 T N 3.043 117.591 114.554 -0.009 0.000 2.951 127 T HA -0.173 nan 4.350 nan 0.000 0.268 127 T C 2.187 176.872 174.700 -0.024 0.000 1.073 127 T CA 5.012 67.101 62.100 -0.018 0.000 1.134 127 T CB -0.927 67.933 68.868 -0.013 0.000 0.884 127 T HN 0.477 8.715 8.240 -0.004 0.000 0.479 128 S N 2.672 118.361 115.700 -0.018 0.000 2.382 128 S HA -0.338 nan 4.470 nan 0.000 0.228 128 S C 1.200 175.783 174.600 -0.029 0.000 1.027 128 S CA 4.489 62.675 58.200 -0.024 0.000 0.991 128 S CB -0.393 62.801 63.200 -0.010 0.000 0.823 128 S HN -0.003 8.301 8.310 -0.011 0.000 0.469 129 E N 2.011 122.203 120.200 -0.013 0.000 2.051 129 E HA -0.389 nan 4.350 nan 0.000 0.192 129 E C 1.675 178.259 176.600 -0.026 0.000 0.991 129 E CA 2.977 59.373 56.400 -0.006 0.000 0.799 129 E CB -0.092 29.612 29.700 0.007 0.000 0.748 129 E HN -0.708 7.648 8.360 -0.006 0.000 0.449 130 K N -0.609 119.771 120.400 -0.033 0.000 2.103 130 K HA -0.318 nan 4.320 nan 0.000 0.207 130 K C 2.336 178.893 176.600 -0.071 0.000 1.048 130 K CA 3.359 59.619 56.287 -0.045 0.000 0.930 130 K CB -0.053 32.421 32.500 -0.044 0.000 0.716 130 K HN -0.443 7.791 8.250 -0.026 0.000 0.444 131 V N -0.994 118.870 119.914 -0.084 0.000 2.287 131 V HA -0.433 nan 4.120 nan 0.000 0.248 131 V C 1.888 177.853 176.094 -0.215 0.000 1.053 131 V CA 4.497 66.721 62.300 -0.126 0.000 1.027 131 V CB -0.712 31.044 31.823 -0.113 0.000 0.646 131 V HN -0.097 8.054 8.190 -0.065 0.000 0.447 132 G N -1.665 107.002 108.800 -0.221 0.000 2.476 132 G HA2 -0.459 nan 3.960 nan 0.000 0.218 132 G HA3 -0.459 nan 3.960 nan 0.000 0.218 132 G C 0.948 175.692 174.900 -0.260 0.000 1.164 132 G CA 2.509 47.395 45.100 -0.357 0.000 0.768 132 G HN 0.354 8.507 8.290 -0.141 0.052 0.560 133 N N 2.496 121.151 118.700 -0.074 0.000 2.069 133 N HA -0.274 nan 4.740 nan 0.000 0.191 133 N C 2.538 178.025 175.510 -0.037 0.000 1.031 133 N CA 2.713 55.760 53.050 -0.006 0.000 0.852 133 N CB -0.627 37.861 38.487 0.002 0.000 1.018 133 N HN -0.166 8.180 8.380 -0.056 0.000 0.423 134 L N -0.997 120.178 121.223 -0.080 0.000 2.012 134 L HA -0.364 nan 4.340 nan 0.000 0.210 134 L C 1.128 177.945 176.870 -0.088 0.000 1.073 134 L CA 3.132 57.929 54.840 -0.072 0.000 0.748 134 L CB -0.434 41.577 42.059 -0.080 0.000 0.891 134 L HN -0.350 7.824 8.230 -0.093 0.000 0.431 135 A N -2.942 119.758 122.820 -0.201 0.000 1.897 135 A HA -0.168 nan 4.320 nan 0.000 0.215 135 A C 1.776 179.337 177.584 -0.037 0.000 1.181 135 A CA 2.555 54.455 52.037 -0.228 0.000 0.620 135 A CB 0.181 18.863 19.000 -0.530 0.000 0.821 135 A HN -0.331 7.657 8.150 -0.270 0.000 0.443 136 F N -5.715 114.234 119.950 -0.002 0.000 2.505 136 F HA 0.160 nan 4.527 nan 0.000 0.289 136 F C -0.005 175.794 175.800 -0.002 0.000 1.101 136 F CA 0.233 58.232 58.000 -0.002 0.000 1.446 136 F CB 1.264 40.263 39.000 -0.002 0.000 1.123 136 F HN -0.313 7.887 8.300 -0.167 0.000 0.564 137 L N -0.288 121.044 121.223 0.181 0.000 2.307 137 L HA 0.196 nan 4.340 nan 0.000 0.284 137 L C -1.224 175.682 176.870 0.061 0.000 1.023 137 L CA -1.079 53.825 54.840 0.106 0.000 0.810 137 L CB 1.619 43.731 42.059 0.088 0.000 1.231 137 L HN -0.065 8.143 8.230 0.131 0.101 0.423 138 D N 3.710 124.138 120.400 0.046 0.000 2.360 138 D HA -0.130 nan 4.640 nan 0.000 0.242 138 D C 1.409 177.722 176.300 0.021 0.000 1.184 138 D CA -0.535 53.483 54.000 0.029 0.000 0.930 138 D CB 0.812 41.627 40.800 0.024 0.000 1.161 138 D HN -0.030 8.368 8.370 0.047 0.000 0.447 139 V N 1.527 121.449 119.914 0.013 0.000 2.277 139 V HA -0.459 nan 4.120 nan 0.000 0.253 139 V C 1.987 178.086 176.094 0.009 0.000 1.067 139 V CA 4.579 66.884 62.300 0.008 0.000 1.047 139 V CB -0.758 31.067 31.823 0.004 0.000 0.649 139 V HN 0.458 8.655 8.190 0.012 0.000 0.447 140 T N 2.086 116.646 114.554 0.010 0.000 2.665 140 T HA -0.287 nan 4.350 nan 0.000 0.268 140 T C 1.904 176.611 174.700 0.013 0.000 1.035 140 T CA 4.875 66.981 62.100 0.010 0.000 1.151 140 T CB -0.813 68.060 68.868 0.009 0.000 0.862 140 T HN 0.340 8.586 8.240 0.010 0.000 0.438 141 G N 1.393 110.203 108.800 0.017 0.000 2.402 141 G HA2 -0.288 nan 3.960 nan 0.000 0.216 141 G HA3 -0.288 nan 3.960 nan 0.000 0.216 141 G C 0.864 175.776 174.900 0.021 0.000 1.162 141 G CA 1.706 46.819 45.100 0.021 0.000 0.777 141 G HN 0.083 8.480 8.290 0.018 -0.096 0.539 142 R N 2.344 122.855 120.500 0.019 0.000 2.080 142 R HA -0.338 nan 4.340 nan 0.000 0.236 142 R C 2.420 178.726 176.300 0.010 0.000 1.137 142 R CA 3.610 59.719 56.100 0.014 0.000 0.943 142 R CB -0.050 30.254 30.300 0.007 0.000 0.846 142 R HN -0.201 8.081 8.270 0.020 0.000 0.431 143 I N -1.008 119.568 120.570 0.009 0.000 2.286 143 I HA -0.497 nan 4.170 nan 0.000 0.248 143 I C 1.476 177.599 176.117 0.011 0.000 1.115 143 I CA 3.517 64.822 61.300 0.008 0.000 1.392 143 I CB -0.462 37.542 38.000 0.006 0.000 1.065 143 I HN 0.403 8.511 8.210 0.008 0.107 0.418 144 A N 0.166 122.994 122.820 0.012 0.000 1.841 144 A HA -0.439 nan 4.320 nan 0.000 0.216 144 A C 2.033 179.626 177.584 0.015 0.000 1.199 144 A CA 3.510 55.555 52.037 0.013 0.000 0.621 144 A CB -1.187 17.822 19.000 0.014 0.000 0.835 144 A HN 0.334 8.422 8.150 0.012 0.069 0.445 145 Q N -2.598 117.213 119.800 0.017 0.000 2.152 145 Q HA -0.413 nan 4.340 nan 0.000 0.206 145 Q C 2.727 178.738 176.000 0.019 0.000 0.985 145 Q CA 3.591 59.405 55.803 0.019 0.000 0.863 145 Q CB -0.094 28.657 28.738 0.021 0.000 0.904 145 Q HN 0.100 8.381 8.270 0.018 0.000 0.422 146 T N 3.756 118.320 114.554 0.017 0.000 2.643 146 T HA -0.275 nan 4.350 nan 0.000 0.264 146 T C 2.076 176.792 174.700 0.027 0.000 1.045 146 T CA 5.301 67.414 62.100 0.021 0.000 1.155 146 T CB -0.521 68.358 68.868 0.017 0.000 0.863 146 T HN 0.092 8.341 8.240 0.014 0.000 0.420 147 L N 0.400 121.636 121.223 0.021 0.000 2.079 147 L HA -0.382 nan 4.340 nan 0.000 0.210 147 L C 1.887 178.769 176.870 0.020 0.000 1.081 147 L CA 3.368 58.219 54.840 0.019 0.000 0.752 147 L CB -0.783 41.283 42.059 0.012 0.000 0.896 147 L HN 0.237 8.477 8.230 0.017 0.000 0.433 148 L N -0.465 120.770 121.223 0.020 0.000 1.970 148 L HA -0.469 nan 4.340 nan 0.000 0.212 148 L C 1.197 178.082 176.870 0.025 0.000 1.071 148 L CA 3.406 58.258 54.840 0.020 0.000 0.751 148 L CB -0.172 41.898 42.059 0.019 0.000 0.889 148 L HN 0.166 8.404 8.230 0.018 0.003 0.432 149 N N -2.689 116.029 118.700 0.029 0.000 2.166 149 N HA -0.186 nan 4.740 nan 0.000 0.186 149 N C 2.902 178.439 175.510 0.045 0.000 1.019 149 N CA 2.353 55.425 53.050 0.035 0.000 0.856 149 N CB 0.256 38.764 38.487 0.036 0.000 0.993 149 N HN -0.304 8.092 8.380 0.027 0.000 0.426 150 L N -0.009 121.244 121.223 0.051 0.000 2.046 150 L HA -0.266 nan 4.340 nan 0.000 0.208 150 L C 1.767 178.657 176.870 0.035 0.000 1.077 150 L CA 3.158 58.032 54.840 0.057 0.000 0.747 150 L CB -0.565 41.528 42.059 0.057 0.000 0.896 150 L HN 0.350 8.608 8.230 0.046 0.000 0.432 151 A N -3.137 119.699 122.820 0.027 0.000 2.263 151 A HA -0.167 nan 4.320 nan 0.000 0.205 151 A C 0.178 177.775 177.584 0.023 0.000 1.226 151 A CA 2.084 54.133 52.037 0.021 0.000 0.810 151 A CB -1.157 17.854 19.000 0.019 0.000 0.784 151 A HN -0.152 8.014 8.150 0.027 0.000 0.486 152 K N -2.930 117.485 120.400 0.026 0.000 2.529 152 K HA 0.053 nan 4.320 nan 0.000 0.215 152 K C -0.390 176.226 176.600 0.027 0.000 1.286 152 K CA -0.576 55.726 56.287 0.026 0.000 0.997 152 K CB 1.530 34.046 32.500 0.027 0.000 1.063 152 K HN -0.424 7.632 8.250 0.031 0.213 0.590 153 Q N 1.817 121.636 119.800 0.031 0.000 2.332 153 Q HA 0.169 nan 4.340 nan 0.000 0.263 153 Q C -1.617 174.391 176.000 0.013 0.000 0.979 153 Q CA -1.456 54.366 55.803 0.031 0.000 0.885 153 Q CB 0.219 28.985 28.738 0.046 0.000 1.218 153 Q HN -0.228 7.931 8.270 0.033 0.131 0.405 154 P HA -0.155 nan 4.420 nan 0.000 0.257 154 P C -1.144 176.148 177.300 -0.013 0.000 1.359 154 P CA 0.902 64.003 63.100 0.001 0.000 1.239 154 P CB -1.179 30.524 31.700 0.005 0.000 1.549 155 D N -0.242 120.150 120.400 -0.013 0.000 2.756 155 D HA -0.086 nan 4.640 nan 0.000 0.661 155 D C -0.557 175.735 176.300 -0.014 0.000 0.574 155 D CA 0.169 54.156 54.000 -0.023 0.000 1.160 155 D CB 0.246 41.016 40.800 -0.050 0.000 1.400 155 D HN -0.182 8.162 8.370 -0.005 0.024 0.314 156 A N 1.200 124.016 122.820 -0.005 0.000 2.545 156 A HA -0.115 nan 4.320 nan 0.000 0.253 156 A C 0.329 177.920 177.584 0.011 0.000 1.074 156 A CA 1.150 53.190 52.037 0.005 0.000 0.760 156 A CB 0.238 19.245 19.000 0.011 0.000 1.005 156 A HN -0.307 7.840 8.150 -0.004 0.000 0.506 157 M N 5.209 124.819 119.600 0.017 0.000 2.342 157 M HA 0.207 nan 4.480 nan 0.000 0.332 157 M C -0.393 175.932 176.300 0.042 0.000 1.166 157 M CA -1.055 54.260 55.300 0.026 0.000 1.086 157 M CB 1.297 33.914 32.600 0.029 0.000 1.541 157 M HN 0.277 8.576 8.290 0.015 0.000 0.462 158 T N 1.552 116.132 114.554 0.044 0.000 2.922 158 T HA 0.322 nan 4.350 nan 0.000 0.285 158 T C -0.710 174.048 174.700 0.097 0.000 1.005 158 T CA -0.168 61.967 62.100 0.058 0.000 1.061 158 T CB 0.523 69.412 68.868 0.034 0.000 1.007 158 T HN -0.064 8.196 8.240 0.033 0.000 0.502 159 H N 5.126 124.197 119.070 0.003 0.000 2.887 159 H HA 0.434 nan 4.556 nan 0.000 0.300 159 H C -0.752 174.577 175.328 0.001 0.000 1.038 159 H CA -2.186 53.863 56.048 0.002 0.000 1.352 159 H CB 1.875 31.639 29.762 0.003 0.000 1.473 159 H HN 0.482 8.859 8.280 0.161 0.000 0.503 160 P HA -0.454 nan 4.420 nan 0.000 0.228 160 P C -0.329 176.959 177.300 -0.019 0.000 0.798 160 P CA 1.874 64.909 63.100 -0.108 0.000 1.070 160 P CB 0.247 31.849 31.700 -0.162 0.000 0.714 161 D N 2.216 122.621 120.400 0.008 0.000 2.441 161 D HA 0.152 nan 4.640 nan 0.000 0.231 161 D C -0.779 175.594 176.300 0.121 0.000 1.073 161 D CA -0.323 53.707 54.000 0.051 0.000 0.850 161 D CB 1.145 41.964 40.800 0.032 0.000 1.062 161 D HN -0.222 8.137 8.370 -0.018 0.000 0.524 162 G N 1.493 110.351 108.800 0.098 0.000 2.381 162 G HA2 -0.177 nan 3.960 nan 0.000 0.672 162 G HA3 -0.177 nan 3.960 nan 0.000 0.672 162 G C -2.090 172.864 174.900 0.090 0.000 1.324 162 G CA -0.555 44.599 45.100 0.091 0.000 0.975 162 G HN -0.439 7.894 8.290 0.071 0.000 0.593 163 M N -0.837 118.795 119.600 0.053 0.000 2.528 163 M HA 0.725 nan 4.480 nan 0.000 0.318 163 M C -1.489 174.828 176.300 0.029 0.000 1.195 163 M CA -2.631 52.695 55.300 0.045 0.000 1.000 163 M CB 2.145 34.762 32.600 0.027 0.000 1.615 163 M HN 0.382 8.692 8.290 0.034 0.000 0.469 164 Q N 1.267 121.087 119.800 0.034 0.000 2.310 164 Q HA 0.845 nan 4.340 nan 0.000 0.270 164 Q C -2.032 173.972 176.000 0.006 0.000 1.025 164 Q CA -0.963 54.847 55.803 0.011 0.000 0.772 164 Q CB 3.099 31.872 28.738 0.058 0.000 1.253 164 Q HN 0.892 9.186 8.270 0.041 0.000 0.450 165 I N -0.786 119.779 120.570 -0.007 0.000 2.730 165 I HA 0.742 nan 4.170 nan 0.000 0.298 165 I C -2.654 173.456 176.117 -0.012 0.000 1.089 165 I CA -2.122 59.173 61.300 -0.008 0.000 1.041 165 I CB 3.571 41.569 38.000 -0.004 0.000 1.235 165 I HN 1.087 9.286 8.210 -0.019 0.000 0.423 166 K N 5.317 125.707 120.400 -0.018 0.000 2.339 166 K HA 0.457 nan 4.320 nan 0.000 0.264 166 K C -1.846 174.739 176.600 -0.024 0.000 0.986 166 K CA -0.906 55.370 56.287 -0.018 0.000 0.866 166 K CB 1.534 34.023 32.500 -0.019 0.000 1.103 166 K HN 0.598 8.834 8.250 -0.025 0.000 0.441 167 I N 6.696 127.256 120.570 -0.015 0.000 2.715 167 I HA 0.114 nan 4.170 nan 0.000 0.288 167 I C -1.880 174.234 176.117 -0.005 0.000 1.371 167 I CA -0.114 61.181 61.300 -0.008 0.000 1.056 167 I CB 2.951 40.957 38.000 0.010 0.000 1.339 167 I HN 0.203 8.406 8.210 -0.013 0.000 0.425 168 T N 4.319 118.869 114.554 -0.007 0.000 2.856 168 T HA 0.126 nan 4.350 nan 0.000 0.306 168 T C 1.007 175.704 174.700 -0.005 0.000 1.062 168 T CA -0.436 61.657 62.100 -0.011 0.000 1.083 168 T CB 1.023 69.882 68.868 -0.014 0.000 0.984 168 T HN 0.008 8.244 8.240 -0.008 0.000 0.542 169 R N 1.512 122.005 120.500 -0.012 0.000 2.105 169 R HA -0.324 nan 4.340 nan 0.000 0.239 169 R C 2.408 178.704 176.300 -0.007 0.000 1.135 169 R CA 3.543 59.637 56.100 -0.009 0.000 0.967 169 R CB -0.814 29.477 30.300 -0.015 0.000 0.861 169 R HN 0.593 8.852 8.270 -0.019 0.000 0.442 170 Q N -2.096 117.698 119.800 -0.010 0.000 1.978 170 Q HA -0.400 nan 4.340 nan 0.000 0.211 170 Q C 2.509 178.509 176.000 -0.000 0.000 1.013 170 Q CA 3.234 59.031 55.803 -0.010 0.000 0.869 170 Q CB -1.034 27.697 28.738 -0.012 0.000 0.953 170 Q HN 0.371 8.633 8.270 -0.014 0.000 0.415 171 E N -0.858 119.350 120.200 0.014 0.000 2.065 171 E HA -0.337 nan 4.350 nan 0.000 0.201 171 E C 2.680 179.302 176.600 0.037 0.000 1.016 171 E CA 2.860 59.285 56.400 0.042 0.000 0.818 171 E CB -0.252 29.490 29.700 0.070 0.000 0.749 171 E HN -0.780 7.586 8.360 0.011 0.000 0.453 172 I N -1.238 119.350 120.570 0.030 0.000 2.208 172 I HA -0.498 nan 4.170 nan 0.000 0.245 172 I C 1.955 178.074 176.117 0.003 0.000 1.097 172 I CA 3.571 64.884 61.300 0.021 0.000 1.363 172 I CB -0.465 37.545 38.000 0.016 0.000 1.051 172 I HN -0.609 7.617 8.210 0.026 0.000 0.413 173 G N -0.979 107.819 108.800 -0.002 0.000 2.529 173 G HA2 -0.474 nan 3.960 nan 0.000 0.219 173 G HA3 -0.474 nan 3.960 nan 0.000 0.219 173 G C 1.072 175.961 174.900 -0.019 0.000 1.177 173 G CA 2.354 47.447 45.100 -0.011 0.000 0.773 173 G HN 0.145 8.435 8.290 -0.000 0.000 0.573 174 Q N 0.537 120.325 119.800 -0.020 0.000 2.291 174 Q HA -0.288 nan 4.340 nan 0.000 0.205 174 Q C 2.544 178.516 176.000 -0.046 0.000 0.970 174 Q CA 2.545 58.328 55.803 -0.034 0.000 0.876 174 Q CB -0.069 28.649 28.738 -0.032 0.000 0.935 174 Q HN -0.003 8.199 8.270 -0.012 0.061 0.455 175 I N -0.371 120.176 120.570 -0.039 0.000 2.494 175 I HA -0.275 nan 4.170 nan 0.000 0.250 175 I C 1.531 177.622 176.117 -0.043 0.000 1.112 175 I CA 3.799 65.064 61.300 -0.058 0.000 1.438 175 I CB 0.332 38.308 38.000 -0.040 0.000 1.111 175 I HN -0.315 7.726 8.210 -0.020 0.157 0.431 176 V N -1.467 118.431 119.914 -0.026 0.000 2.535 176 V HA -0.104 nan 4.120 nan 0.000 0.246 176 V C 0.094 176.174 176.094 -0.023 0.000 1.045 176 V CA 2.239 64.527 62.300 -0.021 0.000 1.058 176 V CB 0.863 32.680 31.823 -0.010 0.000 0.689 176 V HN 0.486 8.664 8.190 -0.020 0.000 0.461 177 G N -1.904 106.881 108.800 -0.024 0.000 2.970 177 G HA2 -0.258 nan 3.960 nan 0.000 0.249 177 G HA3 -0.258 nan 3.960 nan 0.000 0.249 177 G C -2.022 172.867 174.900 -0.018 0.000 1.113 177 G CA -0.178 44.907 45.100 -0.024 0.000 1.119 177 G HN 0.253 8.529 8.290 -0.024 0.000 0.552 178 C N -3.216 116.073 119.300 -0.017 0.000 3.275 178 C HA 0.590 nan 4.460 nan 0.000 0.340 178 C C -1.417 173.564 174.990 -0.015 0.000 1.366 178 C CA -2.151 56.858 59.018 -0.014 0.000 1.227 178 C CB 2.950 30.684 27.740 -0.010 0.000 1.512 178 C HN -0.560 7.659 8.230 -0.019 0.000 0.461 179 S N 1.476 117.168 115.700 -0.014 0.000 2.603 179 S HA 0.186 nan 4.470 nan 0.000 0.268 179 S C 1.333 175.925 174.600 -0.014 0.000 1.317 179 S CA -0.262 57.929 58.200 -0.015 0.000 1.012 179 S CB 2.435 65.626 63.200 -0.014 0.000 0.926 179 S HN 0.231 8.534 8.310 -0.012 0.000 0.539 180 R N 2.401 122.892 120.500 -0.016 0.000 2.152 180 R HA -0.325 nan 4.340 nan 0.000 0.232 180 R C 1.829 178.121 176.300 -0.013 0.000 1.117 180 R CA 3.648 59.740 56.100 -0.015 0.000 0.981 180 R CB -0.687 29.602 30.300 -0.017 0.000 0.870 180 R HN 0.704 8.963 8.270 -0.018 0.000 0.451 181 E N -1.073 119.119 120.200 -0.013 0.000 2.017 181 E HA -0.242 nan 4.350 nan 0.000 0.193 181 E C 2.475 179.070 176.600 -0.009 0.000 0.997 181 E CA 4.125 60.518 56.400 -0.011 0.000 0.804 181 E CB -0.863 28.831 29.700 -0.011 0.000 0.757 181 E HN 0.311 8.612 8.360 -0.014 0.051 0.448 182 T N 3.264 117.813 114.554 -0.008 0.000 2.833 182 T HA -0.213 nan 4.350 nan 0.000 0.269 182 T C 2.098 176.794 174.700 -0.005 0.000 1.054 182 T CA 4.317 66.413 62.100 -0.006 0.000 1.135 182 T CB -0.599 68.265 68.868 -0.006 0.000 0.869 182 T HN -0.404 7.765 8.240 -0.010 0.065 0.466 183 V N 1.650 121.560 119.914 -0.006 0.000 2.295 183 V HA -0.436 nan 4.120 nan 0.000 0.246 183 V C 1.793 177.884 176.094 -0.005 0.000 1.049 183 V CA 4.642 66.939 62.300 -0.005 0.000 1.024 183 V CB -1.172 30.648 31.823 -0.006 0.000 0.648 183 V HN 0.349 8.525 8.190 -0.008 0.010 0.447 184 G N -1.233 107.563 108.800 -0.008 0.000 2.480 184 G HA2 -0.398 nan 3.960 nan 0.000 0.216 184 G HA3 -0.398 nan 3.960 nan 0.000 0.216 184 G C 0.743 175.640 174.900 -0.005 0.000 1.200 184 G CA 2.088 47.184 45.100 -0.008 0.000 0.782 184 G HN 0.287 8.403 8.290 -0.009 0.169 0.554 185 R N 2.049 122.546 120.500 -0.005 0.000 2.134 185 R HA -0.385 nan 4.340 nan 0.000 0.248 185 R C 2.751 179.051 176.300 -0.001 0.000 1.143 185 R CA 3.186 59.285 56.100 -0.003 0.000 0.957 185 R CB -0.172 30.127 30.300 -0.003 0.000 0.867 185 R HN -0.035 8.231 8.270 -0.006 0.000 0.441 186 I N -1.198 119.372 120.570 -0.001 0.000 2.584 186 I HA -0.305 nan 4.170 nan 0.000 0.255 186 I C 1.508 177.626 176.117 0.001 0.000 1.145 186 I CA 3.201 64.502 61.300 0.001 0.000 1.462 186 I CB 0.134 38.135 38.000 0.001 0.000 1.102 186 I HN 0.012 8.221 8.210 -0.002 0.000 0.433 187 L N 1.115 122.338 121.223 0.000 0.000 2.042 187 L HA -0.460 nan 4.340 nan 0.000 0.210 187 L C 1.665 178.536 176.870 0.002 0.000 1.076 187 L CA 3.891 58.732 54.840 0.000 0.000 0.749 187 L CB -0.586 41.472 42.059 -0.001 0.000 0.893 187 L HN 0.132 8.288 8.230 -0.001 0.073 0.432 188 K N -1.646 118.755 120.400 0.002 0.000 2.057 188 K HA -0.437 nan 4.320 nan 0.000 0.207 188 K C 2.268 178.870 176.600 0.003 0.000 1.049 188 K CA 3.469 59.758 56.287 0.004 0.000 0.931 188 K CB -0.340 32.162 32.500 0.004 0.000 0.714 188 K HN -0.329 7.921 8.250 0.001 0.000 0.440 189 M N 0.417 120.018 119.600 0.003 0.000 2.108 189 M HA -0.398 nan 4.480 nan 0.000 0.261 189 M C 1.895 178.197 176.300 0.003 0.000 1.066 189 M CA 3.999 59.300 55.300 0.003 0.000 1.107 189 M CB 0.078 32.679 32.600 0.003 0.000 1.356 189 M HN -0.735 7.497 8.290 0.002 0.059 0.406 190 L N -3.035 118.190 121.223 0.003 0.000 2.275 190 L HA -0.413 nan 4.340 nan 0.000 0.215 190 L C 1.826 178.698 176.870 0.002 0.000 1.119 190 L CA 2.800 57.642 54.840 0.003 0.000 0.790 190 L CB -0.954 41.106 42.059 0.003 0.000 0.919 190 L HN 0.287 8.519 8.230 0.003 0.000 0.443 191 E N 0.477 120.678 120.200 0.003 0.000 2.051 191 E HA -0.312 nan 4.350 nan 0.000 0.189 191 E C 2.922 179.525 176.600 0.004 0.000 0.979 191 E CA 3.379 59.780 56.400 0.003 0.000 0.803 191 E CB -0.261 29.442 29.700 0.005 0.000 0.761 191 E HN 0.063 8.317 8.360 0.003 0.108 0.451 192 D N 1.357 121.759 120.400 0.004 0.000 2.106 192 D HA -0.242 nan 4.640 nan 0.000 0.191 192 D C 2.198 178.500 176.300 0.004 0.000 0.997 192 D CA 2.818 56.820 54.000 0.004 0.000 0.834 192 D CB -0.421 40.381 40.800 0.004 0.000 0.956 192 D HN 0.009 8.381 8.370 0.004 0.000 0.448 193 Q N -3.229 116.574 119.800 0.004 0.000 2.591 193 Q HA -0.149 nan 4.340 nan 0.000 0.219 193 Q C -0.172 175.830 176.000 0.004 0.000 0.981 193 Q CA 0.572 56.377 55.803 0.004 0.000 0.945 193 Q CB -0.077 28.663 28.738 0.004 0.000 0.985 193 Q HN -0.398 7.874 8.270 0.003 0.000 0.542 194 N N -4.928 113.774 118.700 0.004 0.000 2.753 194 N HA -0.440 nan 4.740 nan 0.000 0.251 194 N C 0.238 175.750 175.510 0.003 0.000 1.097 194 N CA 1.672 54.725 53.050 0.004 0.000 0.786 194 N CB -0.682 37.808 38.487 0.005 0.000 1.137 194 N HN 0.219 8.390 8.380 0.003 0.211 0.566 195 L N -5.432 115.792 121.223 0.002 0.000 2.357 195 L HA 0.019 nan 4.340 nan 0.000 0.211 195 L C -0.976 175.893 176.870 -0.002 0.000 1.075 195 L CA 1.139 55.980 54.840 0.002 0.000 0.830 195 L CB 1.663 43.724 42.059 0.004 0.000 0.996 195 L HN -0.091 8.117 8.230 0.002 0.023 0.467 196 I N -2.400 118.167 120.570 -0.004 0.000 2.474 196 I HA 0.158 nan 4.170 nan 0.000 0.294 196 I C -2.184 173.924 176.117 -0.016 0.000 1.005 196 I CA -2.254 59.040 61.300 -0.011 0.000 1.113 196 I CB 3.301 41.297 38.000 -0.007 0.000 1.289 196 I HN -0.504 7.607 8.210 -0.002 0.098 0.436 197 S N 8.052 123.733 115.700 -0.033 0.000 2.449 197 S HA 0.424 nan 4.470 nan 0.000 0.310 197 S C -2.066 172.514 174.600 -0.033 0.000 1.096 197 S CA -0.856 57.322 58.200 -0.037 0.000 1.095 197 S CB 1.613 64.773 63.200 -0.067 0.000 1.007 197 S HN 0.206 8.489 8.310 -0.046 0.000 0.474 198 A N 4.629 127.451 122.820 0.003 0.000 2.498 198 A HA 0.673 nan 4.320 nan 0.000 0.298 198 A C -1.902 175.750 177.584 0.113 0.000 1.075 198 A CA -0.437 51.618 52.037 0.029 0.000 0.714 198 A CB 2.656 21.666 19.000 0.016 0.000 1.299 198 A HN 0.122 8.464 8.150 0.013 -0.183 0.407 199 H N 2.302 121.355 119.070 -0.029 0.000 3.568 199 H HA 0.014 nan 4.556 nan 0.000 0.220 199 H C -0.022 175.296 175.328 -0.018 0.000 1.218 199 H CA 0.540 56.576 56.048 -0.020 0.000 1.363 199 H CB 0.610 30.362 29.762 -0.017 0.000 2.546 199 H HN 0.261 8.594 8.280 0.089 0.000 0.560 200 G N 3.890 112.651 108.800 -0.066 0.000 2.579 200 G HA2 -0.395 nan 3.960 nan 0.000 0.222 200 G HA3 -0.395 nan 3.960 nan 0.000 0.222 200 G C -1.557 173.333 174.900 -0.017 0.000 1.201 200 G CA 0.295 45.359 45.100 -0.059 0.000 0.710 200 G HN 0.262 8.519 8.290 -0.055 0.000 0.516 201 K N 2.274 122.680 120.400 0.009 0.000 2.267 201 K HA 0.677 nan 4.320 nan 0.000 0.246 201 K C -1.472 175.124 176.600 -0.007 0.000 0.954 201 K CA -1.881 54.407 56.287 0.001 0.000 0.824 201 K CB 2.377 34.882 32.500 0.009 0.000 1.167 201 K HN -0.732 7.464 8.250 0.037 0.076 0.431 202 T N -2.722 111.818 114.554 -0.023 0.000 2.863 202 T HA 0.776 nan 4.350 nan 0.000 0.285 202 T C -1.408 173.251 174.700 -0.069 0.000 1.009 202 T CA -2.239 59.838 62.100 -0.038 0.000 0.989 202 T CB 1.848 70.703 68.868 -0.021 0.000 1.004 202 T HN 0.830 8.953 8.240 -0.020 0.105 0.455 203 I N 3.621 124.123 120.570 -0.113 0.000 2.354 203 I HA 0.496 nan 4.170 nan 0.000 0.286 203 I C -1.449 174.620 176.117 -0.079 0.000 1.007 203 I CA -1.175 60.033 61.300 -0.153 0.000 1.167 203 I CB 1.516 39.286 38.000 -0.383 0.000 1.320 203 I HN 0.435 8.582 8.210 -0.105 0.000 0.458 204 V N 8.940 128.830 119.914 -0.039 0.000 2.406 204 V HA 0.419 nan 4.120 nan 0.000 0.272 204 V C -0.011 176.081 176.094 -0.004 0.000 1.043 204 V CA -0.565 61.726 62.300 -0.015 0.000 0.915 204 V CB -0.288 31.535 31.823 -0.001 0.000 0.988 204 V HN 0.152 8.321 8.190 -0.035 0.000 0.466 205 V N 0.000 119.914 119.914 -0.000 0.000 2.409 205 V HA 0.000 nan 4.120 nan 0.000 0.244 205 V CA 0.000 62.308 62.300 0.013 0.000 1.235 205 V CB 0.000 31.831 31.823 0.012 0.000 1.184 205 V HN 0.000 8.187 8.190 -0.004 0.000 0.556