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 2b67_1_C DATA FIRST_RESID 2 DATA SEQUENCE KFLELNKKRH ATKHFTDKLV DPKDVRTAIE IATLAPSAHN SQPWKFVVVR DATA SEQUENCE EKNAELAKLA YGSNFEQVSS APVTIALFTD TDLAKRARKI ARVGGANNFS DATA SEQUENCE EEQLQYFXKN LPAEFARYSE QQVSDYLALN AGLVAXNLVL ALTDQGIGSN DATA SEQUENCE IILGFDKSKV NEVLEIEDRF RPELLITVGY TDEKLEPSYR LPVDEIIEKR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.662 176.600 0.103 0.000 0.988 2 K CA 0.000 56.327 56.287 0.067 0.000 0.838 2 K CB 0.000 32.544 32.500 0.073 0.000 1.064 3 F N 3.079 123.021 119.950 -0.013 0.000 2.325 3 F HA -0.007 4.513 4.527 -0.011 0.000 0.299 3 F C 1.852 177.639 175.800 -0.022 0.000 1.090 3 F CA 1.082 59.072 58.000 -0.017 0.000 1.392 3 F CB -0.023 38.968 39.000 -0.015 0.000 1.053 3 F HN 0.202 nan 8.300 nan 0.000 0.521 4 L N 0.951 122.148 121.223 -0.044 0.000 2.012 4 L HA -0.205 4.129 4.340 -0.010 0.000 0.210 4 L C 2.369 179.147 176.870 -0.154 0.000 1.073 4 L CA 2.429 57.193 54.840 -0.126 0.000 0.748 4 L CB -1.285 40.755 42.059 -0.031 0.000 0.891 4 L HN 0.383 nan 8.230 nan 0.000 0.431 5 E N -0.733 119.414 120.200 -0.088 0.000 2.038 5 E HA -0.290 4.054 4.350 -0.010 0.000 0.195 5 E C 2.246 178.776 176.600 -0.116 0.000 1.000 5 E CA 1.712 58.068 56.400 -0.074 0.000 0.803 5 E CB -0.359 29.324 29.700 -0.028 0.000 0.750 5 E HN 0.452 nan 8.360 nan 0.000 0.448 6 L N 1.910 123.051 121.223 -0.137 0.000 2.043 6 L HA -0.223 4.110 4.340 -0.010 0.000 0.212 6 L C 1.915 178.624 176.870 -0.269 0.000 1.075 6 L CA 1.826 56.566 54.840 -0.167 0.000 0.752 6 L CB -0.677 41.308 42.059 -0.123 0.000 0.891 6 L HN 0.192 nan 8.230 nan 0.000 0.432 7 N N -0.279 118.172 118.700 -0.415 0.000 2.166 7 N HA -0.194 4.539 4.740 -0.010 0.000 0.186 7 N C 1.683 177.018 175.510 -0.292 0.000 1.019 7 N CA 1.362 54.174 53.050 -0.398 0.000 0.856 7 N CB -0.070 38.133 38.487 -0.473 0.000 0.993 7 N HN 0.495 nan 8.380 nan 0.000 0.426 8 K N 0.986 121.248 120.400 -0.230 0.000 2.283 8 K HA -0.022 4.292 4.320 -0.010 0.000 0.202 8 K C 1.630 178.097 176.600 -0.222 0.000 1.048 8 K CA 0.692 56.870 56.287 -0.181 0.000 0.948 8 K CB 0.138 32.583 32.500 -0.092 0.000 0.742 8 K HN 0.221 nan 8.250 nan 0.000 0.458 9 K N 0.552 120.829 120.400 -0.205 0.000 2.243 9 K HA -0.014 4.300 4.320 -0.010 0.000 0.201 9 K C 1.032 177.459 176.600 -0.289 0.000 1.051 9 K CA 0.088 56.284 56.287 -0.152 0.000 0.970 9 K CB 0.157 32.617 32.500 -0.066 0.000 0.755 9 K HN 0.009 nan 8.250 nan 0.000 0.465 10 R N 1.734 122.013 120.500 -0.369 0.000 2.347 10 R HA 0.083 4.417 4.340 -0.010 0.000 0.304 10 R C -1.080 174.909 176.300 -0.518 0.000 1.072 10 R CA 0.307 56.218 56.100 -0.314 0.000 0.980 10 R CB 0.268 30.440 30.300 -0.214 0.000 0.986 10 R HN 0.142 nan 8.270 nan 0.000 0.448 11 H N 0.686 119.738 119.070 -0.030 0.000 2.895 11 H HA 0.342 4.892 4.556 -0.010 0.000 0.373 11 H C -0.638 174.675 175.328 -0.024 0.000 1.174 11 H CA -0.603 55.429 56.048 -0.026 0.000 1.144 11 H CB 1.944 31.690 29.762 -0.026 0.000 1.793 11 H HN 0.741 nan 8.280 nan 0.000 0.551 12 A N 2.076 124.961 122.820 0.109 0.000 2.545 12 A HA 0.202 4.516 4.320 -0.010 0.000 0.297 12 A C -0.136 177.454 177.584 0.011 0.000 1.340 12 A CA -0.187 51.879 52.037 0.048 0.000 1.016 12 A CB -0.823 18.200 19.000 0.037 0.000 1.122 12 A HN 0.639 nan 8.150 nan 0.000 0.537 13 T N 3.107 117.648 114.554 -0.022 0.000 2.761 13 T HA 0.238 4.582 4.350 -0.010 0.000 0.296 13 T C 1.008 175.486 174.700 -0.370 0.000 0.934 13 T CA 0.058 62.054 62.100 -0.173 0.000 1.091 13 T CB 1.093 69.865 68.868 -0.161 0.000 0.896 13 T HN 0.689 nan 8.240 nan 0.000 0.515 14 K N 1.180 121.322 120.400 -0.430 0.000 2.399 14 K HA 0.136 4.450 4.320 -0.010 0.000 0.196 14 K C -0.149 175.914 176.600 -0.896 0.000 1.117 14 K CA 0.214 56.180 56.287 -0.535 0.000 0.965 14 K CB 0.493 32.785 32.500 -0.348 0.000 0.983 14 K HN 0.595 nan 8.250 nan 0.000 0.531 15 H N -0.797 117.944 119.070 -0.549 0.000 2.547 15 H HA 0.342 4.892 4.556 -0.010 0.000 0.342 15 H C -1.179 173.852 175.328 -0.494 0.000 1.048 15 H CA -0.617 55.199 56.048 -0.386 0.000 1.204 15 H CB 0.885 30.547 29.762 -0.166 0.000 1.493 15 H HN -0.142 nan 8.280 nan 0.000 0.511 16 F N 0.812 120.818 119.950 0.094 0.000 2.492 16 F HA 0.364 4.885 4.527 -0.010 0.000 0.327 16 F C 1.073 176.924 175.800 0.085 0.000 1.079 16 F CA -0.992 57.053 58.000 0.075 0.000 0.967 16 F CB 1.647 40.668 39.000 0.035 0.000 1.169 16 F HN 0.477 nan 8.300 nan 0.000 0.472 17 T N -2.845 111.882 114.554 0.287 0.000 2.770 17 T HA 0.140 4.483 4.350 -0.010 0.000 0.281 17 T C 0.419 175.221 174.700 0.170 0.000 0.981 17 T CA -0.736 61.472 62.100 0.181 0.000 0.955 17 T CB 0.717 69.667 68.868 0.137 0.000 1.060 17 T HN 0.537 nan 8.240 nan 0.000 0.531 18 D N -0.564 119.897 120.400 0.102 0.000 2.328 18 D HA 0.072 4.706 4.640 -0.010 0.000 0.226 18 D C 0.624 176.957 176.300 0.056 0.000 1.066 18 D CA 0.129 54.172 54.000 0.072 0.000 0.861 18 D CB 0.051 40.878 40.800 0.045 0.000 0.912 18 D HN 0.565 nan 8.370 nan 0.000 0.521 19 K N 1.385 121.822 120.400 0.062 0.000 2.448 19 K HA 0.062 4.375 4.320 -0.010 0.000 0.278 19 K C 0.068 176.725 176.600 0.096 0.000 1.009 19 K CA -0.145 56.145 56.287 0.006 0.000 0.995 19 K CB 0.682 33.072 32.500 -0.183 0.000 0.917 19 K HN -0.015 nan 8.250 nan 0.000 0.481 20 L N 4.202 125.455 121.223 0.050 0.000 2.397 20 L HA 0.165 4.499 4.340 -0.010 0.000 0.271 20 L C -0.304 176.666 176.870 0.166 0.000 1.148 20 L CA -0.844 54.040 54.840 0.073 0.000 0.825 20 L CB 1.457 43.532 42.059 0.028 0.000 1.117 20 L HN 0.407 nan 8.230 nan 0.000 0.456 21 V N 2.392 122.382 119.914 0.127 0.000 2.348 21 V HA 0.064 4.177 4.120 -0.010 0.000 0.270 21 V C 0.200 176.327 176.094 0.055 0.000 1.037 21 V CA -0.620 61.752 62.300 0.120 0.000 0.872 21 V CB 1.162 32.975 31.823 -0.017 0.000 1.002 21 V HN 0.624 nan 8.190 nan 0.000 0.464 22 D N 8.561 129.005 120.400 0.073 0.000 2.434 22 D HA 0.072 4.706 4.640 -0.010 0.000 0.252 22 D C -1.113 175.188 176.300 0.002 0.000 1.185 22 D CA -1.621 52.398 54.000 0.032 0.000 0.886 22 D CB 1.867 42.691 40.800 0.040 0.000 1.148 22 D HN 0.239 nan 8.370 nan 0.000 0.483 23 P HA -0.210 nan 4.420 nan 0.000 0.217 23 P C 1.153 178.436 177.300 -0.027 0.000 1.148 23 P CA 1.426 64.512 63.100 -0.023 0.000 0.828 23 P CB 0.241 31.928 31.700 -0.021 0.000 0.783 24 K N 0.037 120.425 120.400 -0.019 0.000 2.148 24 K HA -0.134 4.180 4.320 -0.010 0.000 0.204 24 K C 1.503 178.088 176.600 -0.026 0.000 1.050 24 K CA 1.524 57.798 56.287 -0.022 0.000 0.942 24 K CB -0.503 31.989 32.500 -0.013 0.000 0.724 24 K HN -0.093 nan 8.250 nan 0.000 0.446 25 D N 0.101 120.490 120.400 -0.019 0.000 2.183 25 D HA -0.103 4.530 4.640 -0.010 0.000 0.203 25 D C 1.885 178.153 176.300 -0.054 0.000 0.969 25 D CA 0.950 54.936 54.000 -0.024 0.000 0.842 25 D CB -0.060 40.739 40.800 -0.001 0.000 0.957 25 D HN 0.068 nan 8.370 nan 0.000 0.484 26 V N 0.828 120.705 119.914 -0.061 0.000 2.307 26 V HA -0.180 3.934 4.120 -0.010 0.000 0.245 26 V C 2.561 178.593 176.094 -0.103 0.000 1.045 26 V CA 1.402 63.652 62.300 -0.084 0.000 1.024 26 V CB -0.378 31.400 31.823 -0.076 0.000 0.651 26 V HN 0.104 nan 8.190 nan 0.000 0.449 27 R N -0.122 120.327 120.500 -0.086 0.000 2.083 27 R HA -0.187 4.147 4.340 -0.010 0.000 0.237 27 R C 2.372 178.609 176.300 -0.105 0.000 1.137 27 R CA 2.234 58.277 56.100 -0.095 0.000 0.951 27 R CB -0.537 29.725 30.300 -0.064 0.000 0.851 27 R HN 0.531 nan 8.270 nan 0.000 0.434 28 T N 0.618 115.124 114.554 -0.080 0.000 2.684 28 T HA -0.165 4.179 4.350 -0.010 0.000 0.267 28 T C 1.812 176.453 174.700 -0.099 0.000 1.036 28 T CA 1.542 63.597 62.100 -0.075 0.000 1.148 28 T CB -0.369 68.469 68.868 -0.050 0.000 0.863 28 T HN 0.490 nan 8.240 nan 0.000 0.436 29 A N 0.853 123.608 122.820 -0.108 0.000 1.933 29 A HA -0.032 4.282 4.320 -0.010 0.000 0.218 29 A C 2.287 179.750 177.584 -0.202 0.000 1.175 29 A CA 1.283 53.243 52.037 -0.127 0.000 0.628 29 A CB -0.769 18.162 19.000 -0.115 0.000 0.814 29 A HN 0.541 nan 8.150 nan 0.000 0.444 30 I N -0.926 119.480 120.570 -0.273 0.000 2.315 30 I HA -0.215 3.949 4.170 -0.010 0.000 0.248 30 I C 2.517 178.402 176.117 -0.386 0.000 1.117 30 I CA 1.576 62.582 61.300 -0.491 0.000 1.404 30 I CB -0.227 37.417 38.000 -0.593 0.000 1.071 30 I HN 0.501 nan 8.210 nan 0.000 0.419 31 E N 1.369 121.434 120.200 -0.226 0.000 2.077 31 E HA -0.217 4.126 4.350 -0.010 0.000 0.193 31 E C 2.299 178.833 176.600 -0.111 0.000 0.989 31 E CA 1.278 57.595 56.400 -0.139 0.000 0.800 31 E CB 0.023 29.671 29.700 -0.087 0.000 0.746 31 E HN 0.433 nan 8.360 nan 0.000 0.452 32 I N 0.829 121.333 120.570 -0.110 0.000 2.226 32 I HA -0.253 3.911 4.170 -0.010 0.000 0.245 32 I C 2.529 178.587 176.117 -0.099 0.000 1.100 32 I CA 0.983 62.235 61.300 -0.080 0.000 1.374 32 I CB -0.287 37.676 38.000 -0.061 0.000 1.057 32 I HN 0.174 nan 8.210 nan 0.000 0.413 33 A N 0.685 123.405 122.820 -0.167 0.000 1.908 33 A HA -0.253 4.061 4.320 -0.010 0.000 0.218 33 A C 2.333 179.788 177.584 -0.216 0.000 1.181 33 A CA 2.487 54.404 52.037 -0.201 0.000 0.627 33 A CB -1.330 17.492 19.000 -0.297 0.000 0.818 33 A HN 0.524 nan 8.150 nan 0.000 0.445 34 T N -1.845 112.577 114.554 -0.220 0.000 3.160 34 T HA 0.201 4.545 4.350 -0.010 0.000 0.257 34 T C 1.361 176.154 174.700 0.155 0.000 1.147 34 T CA 0.733 62.796 62.100 -0.061 0.000 1.064 34 T CB -0.470 68.441 68.868 0.073 0.000 0.949 34 T HN 0.320 nan 8.240 nan 0.000 0.526 35 L N 0.702 121.962 121.223 0.061 0.000 2.376 35 L HA 0.266 4.600 4.340 -0.010 0.000 0.219 35 L C 1.950 178.891 176.870 0.119 0.000 1.133 35 L CA -0.129 54.765 54.840 0.090 0.000 0.816 35 L CB -0.930 41.150 42.059 0.034 0.000 0.933 35 L HN 0.360 nan 8.230 nan 0.000 0.449 36 A N 1.493 124.370 122.820 0.094 0.000 2.613 36 A HA 0.092 4.406 4.320 -0.010 0.000 0.230 36 A C -1.890 175.853 177.584 0.266 0.000 1.051 36 A CA -0.614 51.498 52.037 0.125 0.000 0.754 36 A CB -0.678 18.343 19.000 0.034 0.000 0.979 36 A HN 0.055 nan 8.150 nan 0.000 0.510 37 P HA 0.417 nan 4.420 nan 0.000 0.276 37 P C -0.534 176.945 177.300 0.299 0.000 1.261 37 P CA -0.171 63.058 63.100 0.216 0.000 0.800 37 P CB 1.231 33.003 31.700 0.120 0.000 1.066 38 S N -1.668 114.165 115.700 0.221 0.000 2.570 38 S HA 0.669 5.132 4.470 -0.010 0.000 0.270 38 S C -0.621 174.019 174.600 0.067 0.000 1.149 38 S CA -1.009 57.280 58.200 0.149 0.000 0.837 38 S CB 0.960 64.177 63.200 0.028 0.000 1.124 38 S HN 0.606 nan 8.310 nan 0.000 0.465 39 A N 1.061 123.858 122.820 -0.039 0.000 2.548 39 A HA 0.427 4.740 4.320 -0.010 0.000 0.247 39 A C 0.671 178.380 177.584 0.209 0.000 1.067 39 A CA 0.723 52.720 52.037 -0.066 0.000 0.757 39 A CB -1.323 17.528 19.000 -0.249 0.000 0.996 39 A HN 1.569 nan 8.150 nan 0.000 0.504 40 H N 0.260 119.494 119.070 0.275 0.000 3.366 40 H HA -0.205 4.344 4.556 -0.012 0.000 0.233 40 H C 0.819 176.370 175.328 0.371 0.000 1.102 40 H CA 1.155 57.410 56.048 0.346 0.000 1.184 40 H CB -1.703 28.287 29.762 0.381 0.000 1.216 40 H HN 1.032 nan 8.280 nan 0.000 0.317 41 N N -0.552 118.359 118.700 0.353 0.000 2.735 41 N HA -0.211 4.522 4.740 -0.010 0.000 0.248 41 N C 1.047 176.788 175.510 0.385 0.000 1.083 41 N CA 1.046 54.306 53.050 0.349 0.000 0.703 41 N CB -0.951 37.793 38.487 0.428 0.000 1.005 41 N HN 0.721 nan 8.380 nan 0.000 0.550 42 S N -0.106 115.793 115.700 0.332 0.000 2.522 42 S HA -0.142 4.321 4.470 -0.010 0.000 0.227 42 S C 0.705 175.249 174.600 -0.093 0.000 0.986 42 S CA 0.675 59.040 58.200 0.275 0.000 0.929 42 S CB -0.295 63.176 63.200 0.451 0.000 0.769 42 S HN 0.582 nan 8.310 nan 0.000 0.529 43 Q N 0.919 120.467 119.800 -0.420 0.000 2.402 43 Q HA -0.129 4.204 4.340 -0.010 0.000 0.356 43 Q C -2.084 173.186 176.000 -1.217 0.000 1.344 43 Q CA 0.441 55.459 55.803 -1.308 0.000 1.062 43 Q CB -2.047 26.240 28.738 -0.753 0.000 1.268 43 Q HN 0.508 nan 8.270 nan 0.000 0.383 44 P HA 0.115 nan 4.420 nan 0.000 0.214 44 P C -1.017 176.292 177.300 0.014 0.000 1.807 44 P CA 0.082 63.049 63.100 -0.222 0.000 0.921 44 P CB -0.887 30.791 31.700 -0.038 0.000 1.835 45 W N -0.332 121.075 121.300 0.179 0.000 2.864 45 W HA 0.752 5.395 4.660 -0.028 0.000 0.343 45 W C -0.959 175.615 176.519 0.091 0.000 1.109 45 W CA -1.667 55.734 57.345 0.092 0.000 1.192 45 W CB 1.199 30.657 29.460 -0.004 0.000 1.426 45 W HN -0.221 nan 8.180 nan 0.000 0.529 46 K N 1.925 122.461 120.400 0.227 0.000 2.513 46 K HA 0.540 4.854 4.320 -0.010 0.000 0.251 46 K C -2.134 174.432 176.600 -0.057 0.000 0.939 46 K CA -0.674 55.672 56.287 0.100 0.000 0.793 46 K CB 1.466 33.847 32.500 -0.199 0.000 1.241 46 K HN 0.502 nan 8.250 nan 0.000 0.431 47 F N 3.210 123.209 119.950 0.082 0.000 2.388 47 F HA 0.296 4.828 4.527 0.008 0.000 0.358 47 F C -0.037 175.773 175.800 0.017 0.000 1.122 47 F CA -0.770 57.263 58.000 0.056 0.000 1.056 47 F CB 1.795 40.796 39.000 0.001 0.000 1.155 47 F HN 0.042 nan 8.300 nan 0.000 0.461 48 V N 5.141 125.162 119.914 0.178 0.000 2.334 48 V HA 0.237 4.351 4.120 -0.010 0.000 0.267 48 V C -0.142 175.997 176.094 0.076 0.000 1.040 48 V CA -0.752 61.603 62.300 0.093 0.000 0.866 48 V CB 1.077 32.961 31.823 0.101 0.000 1.019 48 V HN 0.445 nan 8.190 nan 0.000 0.468 49 V N 6.520 126.458 119.914 0.040 0.000 2.353 49 V HA 0.218 4.332 4.120 -0.010 0.000 0.264 49 V C 0.191 176.275 176.094 -0.016 0.000 1.049 49 V CA -0.328 61.977 62.300 0.009 0.000 0.896 49 V CB 1.330 33.150 31.823 -0.004 0.000 1.025 49 V HN 0.607 nan 8.190 nan 0.000 0.475 50 V N 7.181 127.077 119.914 -0.031 0.000 2.348 50 V HA 0.405 4.518 4.120 -0.010 0.000 0.270 50 V C 0.909 176.968 176.094 -0.059 0.000 1.037 50 V CA -0.236 62.039 62.300 -0.043 0.000 0.872 50 V CB 0.867 32.659 31.823 -0.051 0.000 1.002 50 V HN 0.840 nan 8.190 nan 0.000 0.464 51 R N 1.874 122.345 120.500 -0.049 0.000 2.453 51 R HA 0.235 4.568 4.340 -0.010 0.000 0.233 51 R C 1.315 177.590 176.300 -0.043 0.000 0.895 51 R CA 0.009 56.078 56.100 -0.052 0.000 1.028 51 R CB 0.943 31.216 30.300 -0.044 0.000 1.255 51 R HN 0.669 nan 8.270 nan 0.000 0.571 52 E N 0.689 120.868 120.200 -0.035 0.000 2.206 52 E HA 0.048 4.391 4.350 -0.010 0.000 0.195 52 E C 0.682 177.267 176.600 -0.026 0.000 0.935 52 E CA 0.527 56.911 56.400 -0.027 0.000 0.875 52 E CB 0.461 30.149 29.700 -0.020 0.000 0.841 52 E HN -0.031 nan 8.360 nan 0.000 0.477 53 K N 1.400 121.783 120.400 -0.027 0.000 2.520 53 K HA 0.171 4.485 4.320 -0.010 0.000 0.205 53 K C 1.057 177.635 176.600 -0.035 0.000 1.035 53 K CA -0.192 56.083 56.287 -0.021 0.000 1.188 53 K CB 0.193 32.686 32.500 -0.012 0.000 0.894 53 K HN 0.086 nan 8.250 nan 0.000 0.497 54 N N 1.130 119.798 118.700 -0.053 0.000 2.069 54 N HA -0.205 4.529 4.740 -0.010 0.000 0.191 54 N C 1.795 177.253 175.510 -0.086 0.000 1.031 54 N CA 1.446 54.446 53.050 -0.084 0.000 0.852 54 N CB -0.033 38.392 38.487 -0.103 0.000 1.018 54 N HN 0.231 nan 8.380 nan 0.000 0.423 55 A N 1.795 124.582 122.820 -0.056 0.000 1.908 55 A HA -0.173 4.140 4.320 -0.010 0.000 0.218 55 A C 2.095 179.690 177.584 0.018 0.000 1.181 55 A CA 1.382 53.402 52.037 -0.028 0.000 0.627 55 A CB -0.472 18.534 19.000 0.010 0.000 0.818 55 A HN 0.329 nan 8.150 nan 0.000 0.445 56 E N -0.866 119.345 120.200 0.019 0.000 2.072 56 E HA -0.151 4.193 4.350 -0.010 0.000 0.191 56 E C 1.961 178.582 176.600 0.034 0.000 0.985 56 E CA 1.058 57.483 56.400 0.041 0.000 0.801 56 E CB -0.252 29.466 29.700 0.031 0.000 0.750 56 E HN 0.486 nan 8.360 nan 0.000 0.452 57 L N 1.287 122.506 121.223 -0.006 0.000 2.042 57 L HA -0.141 4.193 4.340 -0.010 0.000 0.210 57 L C 2.254 179.103 176.870 -0.035 0.000 1.076 57 L CA 2.014 56.836 54.840 -0.031 0.000 0.749 57 L CB -0.671 41.343 42.059 -0.075 0.000 0.893 57 L HN 0.028 nan 8.230 nan 0.000 0.432 58 A N -0.595 122.182 122.820 -0.071 0.000 1.978 58 A HA -0.268 4.046 4.320 -0.010 0.000 0.220 58 A C 2.247 179.949 177.584 0.196 0.000 1.170 58 A CA 2.002 53.965 52.037 -0.123 0.000 0.636 58 A CB -0.609 18.088 19.000 -0.504 0.000 0.810 58 A HN 0.568 nan 8.150 nan 0.000 0.448 59 K N -0.331 120.227 120.400 0.264 0.000 2.281 59 K HA -0.029 4.285 4.320 -0.010 0.000 0.203 59 K C 1.242 177.961 176.600 0.198 0.000 1.046 59 K CA 1.068 57.535 56.287 0.300 0.000 0.938 59 K CB -0.300 32.317 32.500 0.194 0.000 0.737 59 K HN 0.538 nan 8.250 nan 0.000 0.458 60 L N 0.252 121.548 121.223 0.121 0.000 2.567 60 L HA 0.154 4.488 4.340 -0.010 0.000 0.225 60 L C 0.862 177.697 176.870 -0.058 0.000 1.119 60 L CA -0.529 54.342 54.840 0.051 0.000 0.871 60 L CB -0.170 41.918 42.059 0.048 0.000 1.036 60 L HN 0.001 nan 8.230 nan 0.000 0.459 61 A N -0.227 122.619 122.820 0.044 0.000 2.388 61 A HA 0.410 4.724 4.320 -0.010 0.000 0.257 61 A C -0.670 176.999 177.584 0.142 0.000 1.095 61 A CA -0.125 51.931 52.037 0.031 0.000 0.791 61 A CB 0.036 19.084 19.000 0.080 0.000 1.029 61 A HN 0.166 nan 8.150 nan 0.000 0.489 62 Y N 0.995 121.394 120.300 0.164 0.000 2.480 62 Y HA 0.492 5.036 4.550 -0.009 0.000 0.323 62 Y C 1.646 177.610 175.900 0.107 0.000 1.267 62 Y CA -0.234 57.934 58.100 0.113 0.000 1.336 62 Y CB 0.910 39.415 38.460 0.076 0.000 1.361 62 Y HN 1.173 nan 8.280 nan 0.000 0.518 63 G N 0.929 109.882 108.800 0.256 0.000 2.652 63 G HA2 -0.424 3.530 3.960 -0.010 0.000 0.318 63 G HA3 -0.424 3.530 3.960 -0.010 0.000 0.318 63 G C 0.966 175.958 174.900 0.154 0.000 1.295 63 G CA 0.836 46.029 45.100 0.155 0.000 0.999 63 G HN 1.061 nan 8.290 nan 0.000 0.548 64 S N 0.801 116.578 115.700 0.128 0.000 2.593 64 S HA 0.078 4.542 4.470 -0.010 0.000 0.217 64 S C 1.660 176.335 174.600 0.125 0.000 0.966 64 S CA 1.055 59.328 58.200 0.122 0.000 0.914 64 S CB -0.057 63.193 63.200 0.083 0.000 0.776 64 S HN 0.577 nan 8.310 nan 0.000 0.523 65 N N 1.458 120.242 118.700 0.140 0.000 2.381 65 N HA -0.020 4.714 4.740 -0.010 0.000 0.182 65 N C 1.028 176.598 175.510 0.101 0.000 1.025 65 N CA 0.784 53.897 53.050 0.106 0.000 0.888 65 N CB -0.624 37.929 38.487 0.109 0.000 0.965 65 N HN 0.588 nan 8.380 nan 0.000 0.438 66 F N 2.804 122.782 119.950 0.048 0.000 2.069 66 F HA -0.183 4.338 4.527 -0.009 0.000 0.298 66 F C 2.065 177.883 175.800 0.031 0.000 1.113 66 F CA 1.497 59.520 58.000 0.038 0.000 1.214 66 F CB 0.028 39.058 39.000 0.050 0.000 0.978 66 F HN -0.042 nan 8.300 nan 0.000 0.474 67 E N 0.252 120.511 120.200 0.099 0.000 2.150 67 E HA -0.231 4.113 4.350 -0.010 0.000 0.193 67 E C 2.110 178.666 176.600 -0.074 0.000 0.985 67 E CA 1.244 57.643 56.400 -0.003 0.000 0.814 67 E CB -0.670 29.101 29.700 0.119 0.000 0.752 67 E HN 0.659 nan 8.360 nan 0.000 0.466 68 Q N 0.587 120.362 119.800 -0.042 0.000 2.030 68 Q HA -0.118 4.215 4.340 -0.010 0.000 0.204 68 Q C 2.461 178.449 176.000 -0.019 0.000 0.986 68 Q CA 1.707 57.526 55.803 0.026 0.000 0.843 68 Q CB -0.100 28.657 28.738 0.032 0.000 0.904 68 Q HN 0.133 nan 8.270 nan 0.000 0.420 69 V N 0.185 120.017 119.914 -0.136 0.000 2.427 69 V HA -0.211 3.903 4.120 -0.010 0.000 0.248 69 V C 2.212 178.148 176.094 -0.263 0.000 1.051 69 V CA 1.671 63.851 62.300 -0.200 0.000 1.048 69 V CB -0.469 31.229 31.823 -0.209 0.000 0.666 69 V HN 0.262 nan 8.190 nan 0.000 0.456 70 S N 0.868 116.329 115.700 -0.398 0.000 2.368 70 S HA -0.183 4.280 4.470 -0.010 0.000 0.225 70 S C 2.207 176.693 174.600 -0.191 0.000 1.030 70 S CA 1.898 59.870 58.200 -0.380 0.000 0.999 70 S CB -0.263 62.594 63.200 -0.571 0.000 0.844 70 S HN 0.831 nan 8.310 nan 0.000 0.459 71 S N 1.174 116.805 115.700 -0.116 0.000 2.458 71 S HA 0.406 4.870 4.470 -0.010 0.000 0.223 71 S C 0.845 175.397 174.600 -0.080 0.000 1.019 71 S CA 0.218 58.407 58.200 -0.018 0.000 0.937 71 S CB -0.291 62.969 63.200 0.101 0.000 0.788 71 S HN 0.449 nan 8.310 nan 0.000 0.511 72 A N 3.328 126.003 122.820 -0.242 0.000 2.520 72 A HA 0.458 4.772 4.320 -0.010 0.000 0.245 72 A C -1.056 176.282 177.584 -0.410 0.000 1.072 72 A CA -1.181 50.443 52.037 -0.688 0.000 0.761 72 A CB -0.087 18.415 19.000 -0.830 0.000 1.004 72 A HN 0.289 nan 8.150 nan 0.000 0.499 73 P HA -0.033 nan 4.420 nan 0.000 0.218 73 P C -0.090 177.096 177.300 -0.189 0.000 1.148 73 P CA 1.048 64.028 63.100 -0.200 0.000 0.822 73 P CB 0.064 31.681 31.700 -0.138 0.000 0.784 74 V N -1.770 117.993 119.914 -0.252 0.000 2.841 74 V HA 0.380 4.494 4.120 -0.010 0.000 0.310 74 V C -0.299 175.665 176.094 -0.218 0.000 1.090 74 V CA -0.452 61.733 62.300 -0.192 0.000 0.930 74 V CB 2.399 34.128 31.823 -0.156 0.000 1.014 74 V HN -0.230 nan 8.190 nan 0.000 0.425 75 T N 4.975 119.432 114.554 -0.161 0.000 2.848 75 T HA 0.642 4.986 4.350 -0.010 0.000 0.285 75 T C -0.494 174.149 174.700 -0.097 0.000 0.995 75 T CA -0.193 61.819 62.100 -0.148 0.000 0.970 75 T CB 1.192 69.962 68.868 -0.163 0.000 0.976 75 T HN 0.412 nan 8.240 nan 0.000 0.441 76 I N 2.931 123.457 120.570 -0.073 0.000 2.307 76 I HA 0.488 4.652 4.170 -0.010 0.000 0.289 76 I C 0.533 176.625 176.117 -0.042 0.000 1.021 76 I CA -0.764 60.531 61.300 -0.008 0.000 1.224 76 I CB 1.060 39.096 38.000 0.060 0.000 1.376 76 I HN 0.640 nan 8.210 nan 0.000 0.470 77 A N 8.049 130.858 122.820 -0.019 0.000 2.302 77 A HA 0.464 4.777 4.320 -0.010 0.000 0.295 77 A C -0.443 177.149 177.584 0.014 0.000 1.235 77 A CA -0.362 51.634 52.037 -0.068 0.000 0.876 77 A CB 0.427 19.454 19.000 0.046 0.000 1.133 77 A HN 0.739 nan 8.150 nan 0.000 0.533 78 L N 3.779 124.910 121.223 -0.153 0.000 2.257 78 L HA 0.588 4.922 4.340 -0.010 0.000 0.290 78 L C -1.453 175.312 176.870 -0.174 0.000 1.044 78 L CA -0.287 54.434 54.840 -0.199 0.000 0.810 78 L CB 0.498 42.406 42.059 -0.251 0.000 1.193 78 L HN 0.682 nan 8.230 nan 0.000 0.425 79 F N 1.538 121.431 119.950 -0.095 0.000 2.523 79 F HA 0.578 5.097 4.527 -0.013 0.000 0.329 79 F C 0.620 176.495 175.800 0.125 0.000 1.061 79 F CA -0.456 57.579 58.000 0.057 0.000 0.967 79 F CB 2.299 41.368 39.000 0.114 0.000 1.218 79 F HN 0.393 nan 8.300 nan 0.000 0.480 80 T N -2.137 112.645 114.554 0.379 0.000 2.907 80 T HA 0.337 4.681 4.350 -0.010 0.000 0.292 80 T C -1.169 173.689 174.700 0.262 0.000 1.043 80 T CA -0.947 61.336 62.100 0.306 0.000 1.003 80 T CB 1.888 70.870 68.868 0.190 0.000 1.084 80 T HN 0.394 nan 8.240 nan 0.000 0.483 81 D N 1.862 122.342 120.400 0.135 0.000 2.352 81 D HA 0.171 4.805 4.640 -0.010 0.000 0.245 81 D C 1.585 177.746 176.300 -0.231 0.000 1.224 81 D CA -0.097 53.768 54.000 -0.224 0.000 0.879 81 D CB 1.254 41.958 40.800 -0.160 0.000 1.057 81 D HN 0.747 nan 8.370 nan 0.000 0.491 82 T N 0.192 114.585 114.554 -0.269 0.000 3.085 82 T HA -0.090 4.254 4.350 -0.010 0.000 0.263 82 T C 0.728 175.283 174.700 -0.242 0.000 1.127 82 T CA 0.000 61.985 62.100 -0.192 0.000 1.103 82 T CB 0.169 68.963 68.868 -0.125 0.000 0.921 82 T HN 0.185 nan 8.240 nan 0.000 0.510 83 D N 0.861 121.079 120.400 -0.305 0.000 2.500 83 D HA 0.282 4.916 4.640 -0.010 0.000 0.219 83 D C 1.029 177.143 176.300 -0.310 0.000 1.137 83 D CA -0.395 53.444 54.000 -0.268 0.000 0.946 83 D CB 0.208 40.869 40.800 -0.232 0.000 1.022 83 D HN 0.264 nan 8.370 nan 0.000 0.518 84 L N 2.103 123.063 121.223 -0.439 0.000 2.093 84 L HA -0.099 4.235 4.340 -0.010 0.000 0.208 84 L C 2.491 179.116 176.870 -0.408 0.000 1.085 84 L CA 0.963 55.372 54.840 -0.718 0.000 0.755 84 L CB -0.214 40.882 42.059 -1.605 0.000 0.904 84 L HN 0.349 nan 8.230 nan 0.000 0.435 85 A N 0.386 123.106 122.820 -0.167 0.000 1.873 85 A HA -0.307 4.007 4.320 -0.010 0.000 0.218 85 A C 2.366 179.934 177.584 -0.028 0.000 1.193 85 A CA 2.270 54.311 52.037 0.007 0.000 0.629 85 A CB -0.517 18.463 19.000 -0.034 0.000 0.826 85 A HN 0.310 nan 8.150 nan 0.000 0.447 86 K N -0.789 119.564 120.400 -0.079 0.000 2.103 86 K HA -0.222 4.091 4.320 -0.010 0.000 0.207 86 K C 2.287 178.861 176.600 -0.045 0.000 1.048 86 K CA 1.721 57.970 56.287 -0.063 0.000 0.930 86 K CB -0.116 32.328 32.500 -0.093 0.000 0.716 86 K HN 0.364 nan 8.250 nan 0.000 0.444 87 R N 0.652 121.108 120.500 -0.074 0.000 2.081 87 R HA -0.048 4.285 4.340 -0.010 0.000 0.235 87 R C 1.884 178.197 176.300 0.021 0.000 1.131 87 R CA 1.824 57.901 56.100 -0.038 0.000 0.960 87 R CB -0.793 29.453 30.300 -0.090 0.000 0.856 87 R HN 0.235 nan 8.270 nan 0.000 0.436 88 A N 0.695 123.567 122.820 0.087 0.000 1.908 88 A HA -0.169 4.145 4.320 -0.010 0.000 0.218 88 A C 2.243 179.890 177.584 0.104 0.000 1.181 88 A CA 1.795 53.952 52.037 0.200 0.000 0.627 88 A CB -0.490 18.641 19.000 0.218 0.000 0.818 88 A HN 0.432 nan 8.150 nan 0.000 0.445 89 R N -0.726 119.802 120.500 0.046 0.000 2.090 89 R HA -0.051 4.283 4.340 -0.010 0.000 0.228 89 R C 2.349 178.653 176.300 0.007 0.000 1.110 89 R CA 1.219 57.333 56.100 0.023 0.000 0.973 89 R CB -0.250 30.055 30.300 0.008 0.000 0.869 89 R HN 0.570 nan 8.270 nan 0.000 0.440 90 K N 1.348 121.750 120.400 0.003 0.000 2.044 90 K HA -0.189 4.125 4.320 -0.010 0.000 0.210 90 K C 1.940 178.526 176.600 -0.023 0.000 1.049 90 K CA 1.623 57.912 56.287 0.003 0.000 0.927 90 K CB -0.137 32.375 32.500 0.020 0.000 0.713 90 K HN 0.113 nan 8.250 nan 0.000 0.443 91 I N 0.884 121.400 120.570 -0.090 0.000 2.286 91 I HA -0.261 3.903 4.170 -0.010 0.000 0.248 91 I C 2.511 178.531 176.117 -0.162 0.000 1.115 91 I CA 1.166 62.339 61.300 -0.212 0.000 1.392 91 I CB -0.329 37.344 38.000 -0.545 0.000 1.065 91 I HN 0.249 nan 8.210 nan 0.000 0.418 92 A N 0.776 123.502 122.820 -0.158 0.000 1.877 92 A HA -0.250 4.064 4.320 -0.010 0.000 0.216 92 A C 2.474 180.113 177.584 0.092 0.000 1.186 92 A CA 1.857 53.885 52.037 -0.015 0.000 0.620 92 A CB -0.643 18.376 19.000 0.031 0.000 0.822 92 A HN 0.362 nan 8.150 nan 0.000 0.443 93 R N -0.471 120.059 120.500 0.049 0.000 2.066 93 R HA -0.083 4.251 4.340 -0.010 0.000 0.232 93 R C 1.931 178.263 176.300 0.053 0.000 1.131 93 R CA 1.893 58.023 56.100 0.050 0.000 0.955 93 R CB -0.340 29.978 30.300 0.030 0.000 0.851 93 R HN 0.318 nan 8.270 nan 0.000 0.432 94 V N 0.036 119.976 119.914 0.044 0.000 2.346 94 V HA -0.054 4.060 4.120 -0.010 0.000 0.244 94 V C 2.398 178.509 176.094 0.028 0.000 1.037 94 V CA 1.911 64.229 62.300 0.031 0.000 1.029 94 V CB -0.715 31.121 31.823 0.021 0.000 0.663 94 V HN 0.637 nan 8.190 nan 0.000 0.454 95 G N -0.694 108.146 108.800 0.066 0.000 2.404 95 G HA2 0.253 4.206 3.960 -0.010 0.000 0.215 95 G HA3 0.253 4.206 3.960 -0.010 0.000 0.215 95 G C 1.026 175.919 174.900 -0.010 0.000 1.174 95 G CA 1.029 46.110 45.100 -0.032 0.000 0.780 95 G HN 1.008 nan 8.290 nan 0.000 0.537 96 G N -0.555 108.363 108.800 0.197 0.000 2.682 96 G HA2 0.119 4.073 3.960 -0.010 0.000 0.256 96 G HA3 0.119 4.073 3.960 -0.010 0.000 0.256 96 G C 1.272 176.275 174.900 0.172 0.000 1.333 96 G CA 1.011 46.216 45.100 0.174 0.000 0.904 96 G HN 1.301 nan 8.290 nan 0.000 0.569 97 A N -0.851 122.039 122.820 0.117 0.000 1.986 97 A HA -0.132 4.182 4.320 -0.010 0.000 0.220 97 A C 2.229 179.833 177.584 0.033 0.000 1.171 97 A CA 2.476 54.568 52.037 0.091 0.000 0.640 97 A CB -0.497 18.542 19.000 0.065 0.000 0.811 97 A HN 0.772 nan 8.150 nan 0.000 0.451 98 N N 0.386 119.081 118.700 -0.008 0.000 2.289 98 N HA -0.094 4.640 4.740 -0.010 0.000 0.184 98 N C 1.202 176.643 175.510 -0.114 0.000 1.016 98 N CA 1.324 54.345 53.050 -0.048 0.000 0.872 98 N CB -0.316 38.142 38.487 -0.049 0.000 0.973 98 N HN 0.609 nan 8.380 nan 0.000 0.433 99 N N -1.112 117.453 118.700 -0.224 0.000 2.332 99 N HA 0.082 4.815 4.740 -0.010 0.000 0.190 99 N C -0.704 174.491 175.510 -0.525 0.000 1.117 99 N CA 0.184 52.947 53.050 -0.478 0.000 0.883 99 N CB 0.745 38.749 38.487 -0.805 0.000 1.089 99 N HN 0.026 nan 8.380 nan 0.000 0.480 100 F N 1.247 121.231 119.950 0.057 0.000 2.520 100 F HA 0.314 4.841 4.527 -0.001 0.000 0.322 100 F C 0.956 176.796 175.800 0.067 0.000 1.103 100 F CA -1.411 56.640 58.000 0.086 0.000 0.926 100 F CB 1.292 40.375 39.000 0.139 0.000 1.154 100 F HN -0.191 nan 8.300 nan 0.000 0.453 101 S N 0.496 116.354 115.700 0.264 0.000 2.612 101 S HA 0.029 4.493 4.470 -0.010 0.000 0.253 101 S C 1.207 175.901 174.600 0.158 0.000 1.346 101 S CA -0.059 58.237 58.200 0.160 0.000 0.976 101 S CB 0.665 63.935 63.200 0.117 0.000 0.949 101 S HN 0.740 nan 8.310 nan 0.000 0.584 102 E N 0.433 120.693 120.200 0.100 0.000 2.150 102 E HA -0.147 4.197 4.350 -0.010 0.000 0.193 102 E C 1.928 178.569 176.600 0.067 0.000 0.985 102 E CA 1.668 58.115 56.400 0.080 0.000 0.814 102 E CB -0.343 29.389 29.700 0.054 0.000 0.752 102 E HN 0.843 nan 8.360 nan 0.000 0.466 103 E N 0.160 120.395 120.200 0.059 0.000 2.072 103 E HA -0.216 4.127 4.350 -0.010 0.000 0.191 103 E C 2.072 178.695 176.600 0.039 0.000 0.985 103 E CA 1.489 57.912 56.400 0.038 0.000 0.801 103 E CB -0.152 29.561 29.700 0.020 0.000 0.750 103 E HN 0.339 nan 8.360 nan 0.000 0.452 104 Q N 0.069 119.908 119.800 0.066 0.000 2.084 104 Q HA -0.097 4.237 4.340 -0.010 0.000 0.202 104 Q C 2.373 178.375 176.000 0.003 0.000 0.978 104 Q CA 1.441 57.272 55.803 0.046 0.000 0.844 104 Q CB -0.113 28.775 28.738 0.251 0.000 0.898 104 Q HN 0.371 nan 8.270 nan 0.000 0.426 105 L N 0.498 121.770 121.223 0.080 0.000 2.083 105 L HA -0.253 4.081 4.340 -0.010 0.000 0.209 105 L C 2.660 179.556 176.870 0.043 0.000 1.083 105 L CA 1.392 56.273 54.840 0.067 0.000 0.752 105 L CB -0.355 41.782 42.059 0.130 0.000 0.899 105 L HN 0.400 nan 8.230 nan 0.000 0.433 106 Q N -0.749 119.071 119.800 0.033 0.000 2.119 106 Q HA -0.279 4.055 4.340 -0.010 0.000 0.201 106 Q C 2.227 178.205 176.000 -0.037 0.000 0.972 106 Q CA 1.666 57.471 55.803 0.003 0.000 0.847 106 Q CB -0.334 28.408 28.738 0.007 0.000 0.903 106 Q HN 0.501 nan 8.270 nan 0.000 0.433 107 Y N 0.124 120.300 120.300 -0.206 0.000 2.053 107 Y HA -0.220 4.322 4.550 -0.012 0.000 0.277 107 Y C 0.291 175.936 175.900 -0.426 0.000 1.159 107 Y CA 1.324 59.207 58.100 -0.362 0.000 1.125 107 Y CB -0.161 37.984 38.460 -0.524 0.000 0.969 107 Y HN 0.072 nan 8.280 nan 0.000 0.492 111 N N 1.741 120.278 118.700 -0.271 0.000 2.216 111 N HA -0.013 4.720 4.740 -0.010 0.000 0.183 111 N C 1.776 176.972 175.510 -0.524 0.000 1.017 111 N CA 1.097 53.936 53.050 -0.352 0.000 0.861 111 N CB 0.116 38.392 38.487 -0.350 0.000 0.986 111 N HN 0.132 nan 8.380 nan 0.000 0.428 112 L N 0.816 121.642 121.223 -0.663 0.000 2.068 112 L HA -0.020 4.314 4.340 -0.010 0.000 0.204 112 L C -0.586 175.887 176.870 -0.662 0.000 1.076 112 L CA 1.024 55.339 54.840 -0.877 0.000 0.753 112 L CB -1.357 40.196 42.059 -0.844 0.000 0.910 112 L HN 0.037 nan 8.230 nan 0.000 0.439 113 P HA -0.222 nan 4.420 nan 0.000 0.217 113 P C 1.387 178.559 177.300 -0.214 0.000 1.151 113 P CA 1.923 64.922 63.100 -0.168 0.000 0.849 113 P CB 0.032 31.665 31.700 -0.112 0.000 0.787 114 A N -0.218 122.448 122.820 -0.256 0.000 1.873 114 A HA -0.218 4.096 4.320 -0.010 0.000 0.215 114 A C 2.350 179.762 177.584 -0.286 0.000 1.186 114 A CA 1.916 53.821 52.037 -0.219 0.000 0.616 114 A CB -1.373 17.518 19.000 -0.181 0.000 0.823 114 A HN 0.173 nan 8.150 nan 0.000 0.442 115 E N -0.144 119.779 120.200 -0.461 0.000 2.086 115 E HA -0.230 4.113 4.350 -0.010 0.000 0.200 115 E C 1.496 177.723 176.600 -0.623 0.000 1.012 115 E CA 2.093 58.158 56.400 -0.557 0.000 0.812 115 E CB -0.614 28.557 29.700 -0.882 0.000 0.743 115 E HN 0.671 nan 8.360 nan 0.000 0.453 116 F N -0.297 119.252 119.950 -0.668 0.000 2.558 116 F HA 0.166 4.686 4.527 -0.013 0.000 0.298 116 F C 2.304 177.798 175.800 -0.511 0.000 1.119 116 F CA 0.032 57.453 58.000 -0.966 0.000 1.451 116 F CB -0.090 38.447 39.000 -0.772 0.000 1.091 116 F HN 0.159 nan 8.300 nan 0.000 0.563 117 A N 1.513 124.245 122.820 -0.147 0.000 1.940 117 A HA -0.240 4.073 4.320 -0.010 0.000 0.219 117 A C 2.185 179.764 177.584 -0.007 0.000 1.176 117 A CA 1.888 53.882 52.037 -0.071 0.000 0.631 117 A CB -0.718 18.237 19.000 -0.075 0.000 0.814 117 A HN 0.512 nan 8.150 nan 0.000 0.446 118 R N -2.503 118.018 120.500 0.035 0.000 2.275 118 R HA 0.029 4.363 4.340 -0.010 0.000 0.199 118 R C -0.427 176.009 176.300 0.227 0.000 0.989 118 R CA -0.110 56.057 56.100 0.111 0.000 1.016 118 R CB -0.372 29.989 30.300 0.102 0.000 0.918 118 R HN 0.309 nan 8.270 nan 0.000 0.473 119 Y N 3.171 123.468 120.300 -0.004 0.000 2.632 119 Y HA -0.011 4.533 4.550 -0.011 0.000 0.329 119 Y C 0.986 176.882 175.900 -0.006 0.000 1.174 119 Y CA -0.841 57.260 58.100 0.002 0.000 1.469 119 Y CB 0.404 38.861 38.460 -0.005 0.000 1.242 119 Y HN 0.188 nan 8.280 nan 0.000 0.540 120 S N 1.921 117.675 115.700 0.089 0.000 2.580 120 S HA -0.003 4.461 4.470 -0.010 0.000 0.266 120 S C 1.223 175.856 174.600 0.055 0.000 1.354 120 S CA -0.363 57.866 58.200 0.048 0.000 1.008 120 S CB 0.699 63.905 63.200 0.010 0.000 0.898 120 S HN 0.776 nan 8.310 nan 0.000 0.555 121 E N 0.100 120.321 120.200 0.035 0.000 2.097 121 E HA -0.237 4.107 4.350 -0.010 0.000 0.196 121 E C 2.021 178.639 176.600 0.030 0.000 1.000 121 E CA 1.565 57.982 56.400 0.029 0.000 0.804 121 E CB -0.146 29.564 29.700 0.016 0.000 0.740 121 E HN 0.723 nan 8.360 nan 0.000 0.454 122 Q N 0.564 120.377 119.800 0.022 0.000 2.172 122 Q HA -0.137 4.196 4.340 -0.010 0.000 0.200 122 Q C 1.822 177.837 176.000 0.026 0.000 0.964 122 Q CA 1.339 57.155 55.803 0.021 0.000 0.855 122 Q CB -0.053 28.692 28.738 0.011 0.000 0.918 122 Q HN 0.238 nan 8.270 nan 0.000 0.444 123 Q N -0.910 118.893 119.800 0.005 0.000 2.050 123 Q HA -0.125 4.209 4.340 -0.010 0.000 0.202 123 Q C 1.884 177.934 176.000 0.082 0.000 0.980 123 Q CA 1.674 57.457 55.803 -0.033 0.000 0.840 123 Q CB 0.093 28.698 28.738 -0.221 0.000 0.898 123 Q HN 0.310 nan 8.270 nan 0.000 0.424 124 V N 0.146 120.138 119.914 0.131 0.000 2.287 124 V HA -0.277 3.837 4.120 -0.010 0.000 0.248 124 V C 2.338 178.513 176.094 0.135 0.000 1.053 124 V CA 2.026 64.411 62.300 0.141 0.000 1.027 124 V CB -0.725 31.130 31.823 0.053 0.000 0.646 124 V HN 0.360 nan 8.190 nan 0.000 0.447 125 S N -0.646 115.109 115.700 0.091 0.000 2.368 125 S HA -0.218 4.246 4.470 -0.010 0.000 0.225 125 S C 1.733 176.393 174.600 0.101 0.000 1.030 125 S CA 1.751 59.999 58.200 0.079 0.000 0.999 125 S CB -0.410 62.818 63.200 0.047 0.000 0.844 125 S HN 0.660 nan 8.310 nan 0.000 0.459 126 D N -0.442 120.021 120.400 0.105 0.000 2.117 126 D HA -0.063 4.570 4.640 -0.010 0.000 0.198 126 D C 1.543 177.934 176.300 0.151 0.000 0.982 126 D CA 0.974 55.034 54.000 0.101 0.000 0.828 126 D CB -0.453 40.392 40.800 0.075 0.000 0.967 126 D HN 0.560 nan 8.370 nan 0.000 0.464 127 Y N 1.236 121.580 120.300 0.073 0.000 2.114 127 Y HA -0.189 4.355 4.550 -0.011 0.000 0.284 127 Y C 2.188 178.148 175.900 0.101 0.000 1.143 127 Y CA 1.474 59.645 58.100 0.118 0.000 1.135 127 Y CB -0.275 38.303 38.460 0.196 0.000 0.980 127 Y HN -0.093 nan 8.280 nan 0.000 0.499 128 L N -0.355 121.062 121.223 0.322 0.000 2.017 128 L HA -0.250 4.084 4.340 -0.010 0.000 0.208 128 L C 2.813 179.761 176.870 0.130 0.000 1.073 128 L CA 1.178 56.143 54.840 0.208 0.000 0.745 128 L CB -1.075 41.080 42.059 0.160 0.000 0.894 128 L HN 0.355 nan 8.230 nan 0.000 0.432 129 A N 0.038 122.920 122.820 0.104 0.000 1.908 129 A HA -0.239 4.075 4.320 -0.010 0.000 0.218 129 A C 2.303 179.926 177.584 0.065 0.000 1.181 129 A CA 1.825 53.906 52.037 0.073 0.000 0.627 129 A CB -0.754 18.280 19.000 0.056 0.000 0.818 129 A HN 0.389 nan 8.150 nan 0.000 0.445 130 L N -0.186 121.067 121.223 0.050 0.000 2.017 130 L HA -0.188 4.145 4.340 -0.010 0.000 0.208 130 L C 2.139 179.037 176.870 0.046 0.000 1.073 130 L CA 1.798 56.655 54.840 0.028 0.000 0.745 130 L CB -0.413 41.642 42.059 -0.006 0.000 0.894 130 L HN 0.367 nan 8.230 nan 0.000 0.432 131 N N 0.020 118.744 118.700 0.040 0.000 2.289 131 N HA -0.154 4.580 4.740 -0.010 0.000 0.184 131 N C 1.731 177.407 175.510 0.277 0.000 1.016 131 N CA 1.301 54.442 53.050 0.153 0.000 0.872 131 N CB -0.169 38.373 38.487 0.092 0.000 0.973 131 N HN 0.514 nan 8.380 nan 0.000 0.433 132 A N 0.862 123.795 122.820 0.188 0.000 1.898 132 A HA 0.031 4.345 4.320 -0.010 0.000 0.216 132 A C 2.402 180.032 177.584 0.076 0.000 1.181 132 A CA 1.743 53.864 52.037 0.140 0.000 0.620 132 A CB -1.100 17.953 19.000 0.090 0.000 0.819 132 A HN 0.328 nan 8.150 nan 0.000 0.442 133 G N 0.073 108.914 108.800 0.068 0.000 2.446 133 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.217 133 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.217 133 G C 1.565 176.493 174.900 0.046 0.000 1.168 133 G CA 1.097 46.225 45.100 0.048 0.000 0.771 133 G HN 0.423 nan 8.290 nan 0.000 0.551 134 L N -0.155 121.110 121.223 0.071 0.000 1.971 134 L HA -0.145 4.188 4.340 -0.010 0.000 0.215 134 L C 2.874 179.751 176.870 0.011 0.000 1.072 134 L CA 1.193 56.074 54.840 0.068 0.000 0.758 134 L CB -0.758 41.380 42.059 0.132 0.000 0.889 134 L HN 0.167 nan 8.230 nan 0.000 0.433 135 V N -0.350 119.535 119.914 -0.049 0.000 2.515 135 V HA -0.069 4.045 4.120 -0.010 0.000 0.250 135 V C 1.693 177.733 176.094 -0.089 0.000 1.058 135 V CA 0.943 63.099 62.300 -0.240 0.000 1.064 135 V CB -0.285 31.050 31.823 -0.814 0.000 0.675 135 V HN 0.399 nan 8.190 nan 0.000 0.461 139 L N 1.744 122.940 121.223 -0.045 0.000 2.027 139 L HA 0.091 4.425 4.340 -0.010 0.000 0.206 139 L C 2.054 178.902 176.870 -0.037 0.000 1.074 139 L CA 2.153 56.959 54.840 -0.056 0.000 0.745 139 L CB -0.712 41.339 42.059 -0.014 0.000 0.898 139 L HN 0.170 nan 8.230 nan 0.000 0.433 140 V N -2.538 117.365 119.914 -0.017 0.000 2.490 140 V HA -0.224 3.890 4.120 -0.010 0.000 0.250 140 V C 2.375 178.453 176.094 -0.027 0.000 1.061 140 V CA 1.878 64.166 62.300 -0.021 0.000 1.064 140 V CB -1.065 30.751 31.823 -0.013 0.000 0.670 140 V HN 0.469 nan 8.190 nan 0.000 0.461 141 L N 0.600 121.815 121.223 -0.013 0.000 2.072 141 L HA 0.031 4.365 4.340 -0.010 0.000 0.205 141 L C 3.046 179.915 176.870 -0.001 0.000 1.079 141 L CA 1.496 56.336 54.840 -0.001 0.000 0.752 141 L CB -0.866 41.233 42.059 0.065 0.000 0.906 141 L HN 0.398 nan 8.230 nan 0.000 0.436 142 A N 0.335 123.148 122.820 -0.011 0.000 1.883 142 A HA -0.193 4.121 4.320 -0.010 0.000 0.217 142 A C 2.248 179.808 177.584 -0.039 0.000 1.186 142 A CA 1.571 53.591 52.037 -0.027 0.000 0.624 142 A CB -0.789 18.178 19.000 -0.055 0.000 0.822 142 A HN 0.346 nan 8.150 nan 0.000 0.444 143 L N -0.781 120.411 121.223 -0.052 0.000 2.046 143 L HA -0.184 4.150 4.340 -0.010 0.000 0.208 143 L C 2.828 179.666 176.870 -0.053 0.000 1.077 143 L CA 1.820 56.620 54.840 -0.066 0.000 0.747 143 L CB -1.062 40.951 42.059 -0.077 0.000 0.896 143 L HN 0.358 nan 8.230 nan 0.000 0.432 144 T N -1.138 113.391 114.554 -0.041 0.000 2.684 144 T HA -0.260 4.084 4.350 -0.010 0.000 0.267 144 T C 1.531 176.221 174.700 -0.016 0.000 1.036 144 T CA 1.844 63.925 62.100 -0.033 0.000 1.148 144 T CB -0.354 68.483 68.868 -0.051 0.000 0.863 144 T HN 0.317 nan 8.240 nan 0.000 0.436 145 D N 0.968 121.361 120.400 -0.011 0.000 2.221 145 D HA -0.086 4.547 4.640 -0.010 0.000 0.204 145 D C 1.987 178.293 176.300 0.011 0.000 0.982 145 D CA 0.972 54.974 54.000 0.004 0.000 0.857 145 D CB -0.082 40.725 40.800 0.013 0.000 0.934 145 D HN 0.442 nan 8.370 nan 0.000 0.475 146 Q N -1.195 118.607 119.800 0.003 0.000 2.365 146 Q HA 0.227 4.561 4.340 -0.010 0.000 0.203 146 Q C 1.087 177.119 176.000 0.054 0.000 0.929 146 Q CA 0.414 56.229 55.803 0.020 0.000 0.948 146 Q CB 0.632 29.371 28.738 0.001 0.000 1.043 146 Q HN 0.354 nan 8.270 nan 0.000 0.505 147 G N 1.469 110.299 108.800 0.050 0.000 2.143 147 G HA2 -0.270 3.683 3.960 -0.010 0.000 0.248 147 G HA3 -0.270 3.683 3.960 -0.010 0.000 0.248 147 G C 0.047 174.993 174.900 0.077 0.000 0.991 147 G CA -0.024 45.140 45.100 0.107 0.000 0.689 147 G HN 0.342 nan 8.290 nan 0.000 0.522 148 I N 1.171 121.685 120.570 -0.092 0.000 2.377 148 I HA 0.580 4.744 4.170 -0.010 0.000 0.293 148 I C 1.213 177.250 176.117 -0.134 0.000 0.987 148 I CA -0.525 60.582 61.300 -0.323 0.000 1.185 148 I CB 1.628 39.371 38.000 -0.428 0.000 1.341 148 I HN 0.120 nan 8.210 nan 0.000 0.455 149 G N 3.695 112.452 108.800 -0.071 0.000 2.599 149 G HA2 0.618 4.572 3.960 -0.010 0.000 0.264 149 G HA3 0.618 4.572 3.960 -0.010 0.000 0.264 149 G C -0.487 174.477 174.900 0.107 0.000 1.200 149 G CA -0.135 45.000 45.100 0.058 0.000 0.896 149 G HN 0.747 nan 8.290 nan 0.000 0.536 150 S N -1.231 114.550 115.700 0.136 0.000 2.595 150 S HA 0.513 4.977 4.470 -0.010 0.000 0.270 150 S C -1.282 173.387 174.600 0.114 0.000 1.145 150 S CA -1.064 57.212 58.200 0.127 0.000 0.825 150 S CB 1.705 64.925 63.200 0.032 0.000 1.107 150 S HN 0.877 nan 8.310 nan 0.000 0.461 151 N N 0.025 118.789 118.700 0.106 0.000 2.324 151 N HA 0.443 5.177 4.740 -0.010 0.000 0.285 151 N C -1.625 173.909 175.510 0.040 0.000 1.076 151 N CA -0.681 52.408 53.050 0.065 0.000 0.864 151 N CB 1.501 40.030 38.487 0.070 0.000 1.632 151 N HN 0.692 nan 8.380 nan 0.000 0.478 152 I N 3.914 124.502 120.570 0.031 0.000 2.371 152 I HA 0.326 4.490 4.170 -0.010 0.000 0.290 152 I C -0.166 175.976 176.117 0.042 0.000 1.028 152 I CA -0.273 61.043 61.300 0.026 0.000 1.345 152 I CB 0.898 38.914 38.000 0.027 0.000 1.407 152 I HN 0.357 nan 8.210 nan 0.000 0.501 153 I N 7.024 127.620 120.570 0.044 0.000 2.389 153 I HA 0.227 4.391 4.170 -0.010 0.000 0.288 153 I C 0.532 176.781 176.117 0.220 0.000 0.999 153 I CA -0.269 61.086 61.300 0.092 0.000 1.129 153 I CB 2.228 40.252 38.000 0.040 0.000 1.288 153 I HN 0.642 nan 8.210 nan 0.000 0.444 154 L N 4.520 125.874 121.223 0.218 0.000 2.515 154 L HA 0.299 4.633 4.340 -0.010 0.000 0.223 154 L C 1.428 178.375 176.870 0.128 0.000 1.079 154 L CA 0.290 55.252 54.840 0.204 0.000 0.857 154 L CB 0.518 42.627 42.059 0.083 0.000 1.050 154 L HN 0.745 nan 8.230 nan 0.000 0.476 155 G N 0.836 109.751 108.800 0.192 0.000 2.865 155 G HA2 0.322 4.276 3.960 -0.010 0.000 0.292 155 G HA3 0.322 4.276 3.960 -0.010 0.000 0.292 155 G C -0.704 174.248 174.900 0.086 0.000 0.800 155 G CA -0.078 45.130 45.100 0.180 0.000 1.838 155 G HN 0.212 nan 8.290 nan 0.000 0.535 156 F N -0.762 118.988 119.950 -0.334 0.000 2.668 156 F HA 0.514 5.035 4.527 -0.010 0.000 0.309 156 F C -1.094 174.269 175.800 -0.729 0.000 1.117 156 F CA -2.137 55.436 58.000 -0.712 0.000 0.951 156 F CB 1.420 40.216 39.000 -0.340 0.000 1.323 156 F HN 0.057 nan 8.300 nan 0.000 0.451 157 D N 2.207 122.240 120.400 -0.612 0.000 2.416 157 D HA 0.164 4.798 4.640 -0.010 0.000 0.240 157 D C 0.698 176.961 176.300 -0.061 0.000 1.250 157 D CA 0.238 54.109 54.000 -0.215 0.000 0.967 157 D CB 0.832 41.629 40.800 -0.005 0.000 1.059 157 D HN 0.684 nan 8.370 nan 0.000 0.512 158 K N 0.628 120.898 120.400 -0.216 0.000 2.209 158 K HA -0.131 4.183 4.320 -0.010 0.000 0.204 158 K C 1.864 178.477 176.600 0.020 0.000 1.048 158 K CA 1.171 57.385 56.287 -0.122 0.000 0.940 158 K CB 0.093 32.447 32.500 -0.244 0.000 0.729 158 K HN 0.358 nan 8.250 nan 0.000 0.451 159 S N 0.529 116.245 115.700 0.026 0.000 2.555 159 S HA -0.033 4.431 4.470 -0.010 0.000 0.230 159 S C 1.382 176.029 174.600 0.077 0.000 0.978 159 S CA 0.742 58.974 58.200 0.054 0.000 0.934 159 S CB 0.075 63.304 63.200 0.048 0.000 0.766 159 S HN 0.210 nan 8.310 nan 0.000 0.533 160 K N 0.069 120.524 120.400 0.091 0.000 2.402 160 K HA 0.298 4.612 4.320 -0.010 0.000 0.203 160 K C 1.313 177.985 176.600 0.119 0.000 1.077 160 K CA 0.270 56.615 56.287 0.097 0.000 1.051 160 K CB 0.528 33.080 32.500 0.088 0.000 0.907 160 K HN 0.201 nan 8.250 nan 0.000 0.554 161 V N 2.237 122.242 119.914 0.151 0.000 2.343 161 V HA -0.271 3.843 4.120 -0.010 0.000 0.247 161 V C 1.880 178.122 176.094 0.247 0.000 1.051 161 V CA 1.673 64.084 62.300 0.184 0.000 1.036 161 V CB -0.474 31.455 31.823 0.177 0.000 0.654 161 V HN 0.388 nan 8.190 nan 0.000 0.451 162 N N -0.097 118.766 118.700 0.273 0.000 2.120 162 N HA -0.229 4.505 4.740 -0.010 0.000 0.188 162 N C 1.991 177.581 175.510 0.133 0.000 1.024 162 N CA 1.735 54.936 53.050 0.251 0.000 0.852 162 N CB -0.073 38.547 38.487 0.222 0.000 1.003 162 N HN 0.659 nan 8.380 nan 0.000 0.424 163 E N 1.021 121.287 120.200 0.110 0.000 2.047 163 E HA -0.107 4.236 4.350 -0.010 0.000 0.191 163 E C 1.983 178.623 176.600 0.065 0.000 0.987 163 E CA 0.783 57.227 56.400 0.073 0.000 0.799 163 E CB 0.188 29.928 29.700 0.066 0.000 0.752 163 E HN 0.006 nan 8.360 nan 0.000 0.449 164 V N 1.273 121.233 119.914 0.078 0.000 2.407 164 V HA -0.217 3.897 4.120 -0.010 0.000 0.248 164 V C 2.180 178.305 176.094 0.053 0.000 1.055 164 V CA 1.352 63.689 62.300 0.062 0.000 1.049 164 V CB -0.240 31.620 31.823 0.063 0.000 0.662 164 V HN 0.347 nan 8.190 nan 0.000 0.455 165 L N -0.731 120.537 121.223 0.074 0.000 2.628 165 L HA 0.235 4.569 4.340 -0.010 0.000 0.229 165 L C 0.533 177.404 176.870 0.002 0.000 1.137 165 L CA 0.148 55.017 54.840 0.049 0.000 0.909 165 L CB -0.347 41.772 42.059 0.101 0.000 1.137 165 L HN 0.374 nan 8.230 nan 0.000 0.470 166 E N 1.282 121.488 120.200 0.009 0.000 2.246 166 E HA -0.194 4.149 4.350 -0.010 0.000 0.211 166 E C -0.525 176.036 176.600 -0.065 0.000 1.278 166 E CA 0.164 56.554 56.400 -0.016 0.000 0.694 166 E CB -0.775 28.913 29.700 -0.021 0.000 1.166 166 E HN 0.207 nan 8.360 nan 0.000 0.370 167 I N 1.406 121.928 120.570 -0.079 0.000 2.465 167 I HA 0.117 4.281 4.170 -0.010 0.000 0.291 167 I C 0.927 177.005 176.117 -0.065 0.000 1.014 167 I CA -0.741 60.440 61.300 -0.198 0.000 1.093 167 I CB 1.498 39.162 38.000 -0.559 0.000 1.267 167 I HN 0.205 nan 8.210 nan 0.000 0.431 168 E N 4.251 124.445 120.200 -0.010 0.000 2.452 168 E HA -0.075 4.268 4.350 -0.010 0.000 0.261 168 E C -0.244 176.445 176.600 0.149 0.000 0.987 168 E CA -0.088 56.368 56.400 0.093 0.000 0.926 168 E CB 0.782 30.564 29.700 0.136 0.000 0.934 168 E HN 0.416 nan 8.360 nan 0.000 0.452 169 D N 2.590 123.050 120.400 0.101 0.000 2.265 169 D HA -0.194 4.440 4.640 -0.010 0.000 0.208 169 D C 1.701 178.041 176.300 0.066 0.000 0.977 169 D CA 0.997 55.056 54.000 0.099 0.000 0.871 169 D CB -0.174 40.664 40.800 0.063 0.000 0.925 169 D HN 0.632 nan 8.370 nan 0.000 0.485 170 R N -0.233 120.271 120.500 0.007 0.000 2.139 170 R HA -0.141 4.192 4.340 -0.010 0.000 0.243 170 R C 0.029 176.148 176.300 -0.301 0.000 1.145 170 R CA 0.728 56.719 56.100 -0.181 0.000 0.976 170 R CB -0.207 29.909 30.300 -0.307 0.000 0.866 170 R HN 0.051 nan 8.270 nan 0.000 0.449 171 F N 1.801 121.782 119.950 0.053 0.000 2.411 171 F HA 0.293 4.814 4.527 -0.010 0.000 0.350 171 F C 0.350 176.351 175.800 0.334 0.000 1.114 171 F CA -0.811 57.274 58.000 0.143 0.000 1.135 171 F CB 1.164 40.171 39.000 0.012 0.000 1.120 171 F HN 0.016 nan 8.300 nan 0.000 0.495 172 R N 4.237 124.999 120.500 0.437 0.000 2.532 172 R HA 0.611 4.945 4.340 -0.010 0.000 0.295 172 R C -3.131 173.260 176.300 0.152 0.000 0.968 172 R CA -2.146 54.139 56.100 0.308 0.000 0.916 172 R CB 1.248 31.628 30.300 0.133 0.000 1.124 172 R HN 0.223 nan 8.270 nan 0.000 0.463 173 P HA 0.090 nan 4.420 nan 0.000 0.281 173 P C -0.705 176.505 177.300 -0.150 0.000 1.252 173 P CA -0.139 62.596 63.100 -0.608 0.000 0.778 173 P CB 1.537 32.998 31.700 -0.397 0.000 0.895 174 E N 2.245 122.377 120.200 -0.114 0.000 2.256 174 E HA 0.234 4.578 4.350 -0.010 0.000 0.198 174 E C 0.485 177.184 176.600 0.164 0.000 0.908 174 E CA 0.582 56.996 56.400 0.023 0.000 0.915 174 E CB 0.349 30.054 29.700 0.008 0.000 0.890 174 E HN 0.459 nan 8.360 nan 0.000 0.484 175 L N 0.744 122.029 121.223 0.104 0.000 2.518 175 L HA 0.419 4.752 4.340 -0.010 0.000 0.257 175 L C -1.060 175.674 176.870 -0.228 0.000 0.980 175 L CA -0.602 54.298 54.840 0.100 0.000 0.837 175 L CB 2.265 44.340 42.059 0.027 0.000 1.410 175 L HN -0.140 nan 8.230 nan 0.000 0.410 176 L N 2.657 123.668 121.223 -0.355 0.000 2.329 176 L HA 0.617 4.951 4.340 -0.010 0.000 0.279 176 L C -0.919 175.849 176.870 -0.170 0.000 1.014 176 L CA -0.536 54.069 54.840 -0.391 0.000 0.814 176 L CB 2.058 43.763 42.059 -0.591 0.000 1.257 176 L HN 0.420 nan 8.230 nan 0.000 0.424 177 I N 1.830 122.327 120.570 -0.123 0.000 2.420 177 I HA 0.178 4.341 4.170 -0.010 0.000 0.282 177 I C 0.383 176.457 176.117 -0.072 0.000 1.019 177 I CA -0.386 60.879 61.300 -0.058 0.000 1.130 177 I CB 1.929 39.916 38.000 -0.021 0.000 1.262 177 I HN 0.614 nan 8.210 nan 0.000 0.454 178 T N 3.223 117.747 114.554 -0.050 0.000 2.930 178 T HA 0.524 4.867 4.350 -0.010 0.000 0.306 178 T C -0.133 174.511 174.700 -0.092 0.000 1.045 178 T CA -0.491 61.558 62.100 -0.085 0.000 1.134 178 T CB 1.305 70.193 68.868 0.033 0.000 0.961 178 T HN 0.215 nan 8.240 nan 0.000 0.545 179 V N 2.102 121.849 119.914 -0.279 0.000 2.686 179 V HA 0.886 4.999 4.120 -0.010 0.000 0.306 179 V C 0.471 176.287 176.094 -0.464 0.000 1.065 179 V CA -0.169 61.980 62.300 -0.251 0.000 0.894 179 V CB 1.521 33.229 31.823 -0.192 0.000 1.004 179 V HN 1.519 nan 8.190 nan 0.000 0.424 180 G N 2.651 111.262 108.800 -0.316 0.000 2.325 180 G HA2 0.406 4.360 3.960 -0.010 0.000 0.297 180 G HA3 0.406 4.360 3.960 -0.010 0.000 0.297 180 G C -2.007 172.933 174.900 0.067 0.000 1.448 180 G CA -0.772 44.168 45.100 -0.267 0.000 0.838 180 G HN 0.384 nan 8.290 nan 0.000 0.579 181 Y N 0.017 120.449 120.300 0.220 0.000 2.304 181 Y HA 0.580 5.123 4.550 -0.011 0.000 0.327 181 Y C 1.259 177.312 175.900 0.255 0.000 1.209 181 Y CA 0.309 58.527 58.100 0.197 0.000 1.299 181 Y CB 1.926 40.449 38.460 0.105 0.000 1.249 181 Y HN 0.481 nan 8.280 nan 0.000 0.519 182 T N 0.790 115.511 114.554 0.280 0.000 2.795 182 T HA 0.116 4.460 4.350 -0.010 0.000 0.282 182 T C 0.593 175.342 174.700 0.083 0.000 0.980 182 T CA -0.654 61.510 62.100 0.106 0.000 1.012 182 T CB 0.710 69.579 68.868 0.002 0.000 0.936 182 T HN 0.782 nan 8.240 nan 0.000 0.457 183 D N 2.997 123.427 120.400 0.049 0.000 2.277 183 D HA 0.030 4.664 4.640 -0.010 0.000 0.208 183 D C 0.443 176.742 176.300 -0.001 0.000 0.962 183 D CA 0.805 54.829 54.000 0.040 0.000 0.865 183 D CB 0.418 41.249 40.800 0.050 0.000 0.939 183 D HN 0.856 nan 8.370 nan 0.000 0.510 184 E N -0.980 119.206 120.200 -0.023 0.000 2.312 184 E HA 0.338 4.682 4.350 -0.010 0.000 0.267 184 E C -0.678 175.884 176.600 -0.063 0.000 0.894 184 E CA -1.150 55.220 56.400 -0.050 0.000 0.773 184 E CB 1.503 31.157 29.700 -0.077 0.000 1.241 184 E HN -0.283 nan 8.360 nan 0.000 0.432 185 K N 2.094 122.450 120.400 -0.072 0.000 2.339 185 K HA 0.209 4.522 4.320 -0.010 0.000 0.286 185 K C -0.993 175.515 176.600 -0.154 0.000 1.050 185 K CA -0.443 55.786 56.287 -0.098 0.000 0.956 185 K CB 0.505 32.962 32.500 -0.071 0.000 0.990 185 K HN 0.416 nan 8.250 nan 0.000 0.475 186 L N 4.223 125.275 121.223 -0.284 0.000 2.334 186 L HA 0.344 4.678 4.340 -0.010 0.000 0.276 186 L C 0.389 176.955 176.870 -0.507 0.000 1.014 186 L CA -0.478 54.121 54.840 -0.402 0.000 0.815 186 L CB 1.670 43.434 42.059 -0.493 0.000 1.268 186 L HN 0.647 nan 8.230 nan 0.000 0.428 187 E N 2.739 122.792 120.200 -0.245 0.000 2.222 187 E HA 0.557 4.901 4.350 -0.010 0.000 0.272 187 E C -2.507 174.110 176.600 0.029 0.000 0.982 187 E CA -2.018 54.326 56.400 -0.094 0.000 0.842 187 E CB 0.545 30.225 29.700 -0.034 0.000 1.144 187 E HN 0.278 nan 8.360 nan 0.000 0.397 188 P HA -0.019 nan 4.420 nan 0.000 0.268 188 P C -0.322 177.040 177.300 0.103 0.000 1.204 188 P CA 0.032 63.226 63.100 0.157 0.000 0.768 188 P CB 0.582 32.339 31.700 0.096 0.000 0.842 189 S N 2.404 118.164 115.700 0.101 0.000 2.624 189 S HA 0.205 4.669 4.470 -0.010 0.000 0.263 189 S C -0.257 174.407 174.600 0.107 0.000 1.287 189 S CA -0.647 57.614 58.200 0.101 0.000 0.990 189 S CB 0.114 63.368 63.200 0.089 0.000 0.950 189 S HN 0.445 nan 8.310 nan 0.000 0.561 190 Y N 1.197 121.508 120.300 0.018 0.000 2.411 190 Y HA 0.411 4.955 4.550 -0.010 0.000 0.333 190 Y C 0.334 176.241 175.900 0.011 0.000 1.186 190 Y CA -0.161 57.947 58.100 0.013 0.000 1.381 190 Y CB 0.514 38.981 38.460 0.011 0.000 1.273 190 Y HN 0.493 nan 8.280 nan 0.000 0.546 191 R N 6.364 126.342 120.500 -0.869 0.000 2.561 191 R HA 0.356 4.689 4.340 -0.010 0.000 0.297 191 R C -1.095 174.583 176.300 -1.037 0.000 0.969 191 R CA -1.081 54.601 56.100 -0.698 0.000 0.879 191 R CB 1.546 31.648 30.300 -0.331 0.000 1.178 191 R HN 0.851 nan 8.270 nan 0.000 0.445 192 L N 3.807 124.685 121.223 -0.575 0.000 2.516 192 L HA 0.084 4.418 4.340 -0.010 0.000 0.288 192 L C -1.546 175.214 176.870 -0.184 0.000 1.246 192 L CA -1.044 53.647 54.840 -0.249 0.000 0.844 192 L CB -0.081 41.963 42.059 -0.026 0.000 1.106 192 L HN 0.269 nan 8.230 nan 0.000 0.509 193 P HA -0.033 nan 4.420 nan 0.000 0.268 193 P C 0.651 177.931 177.300 -0.034 0.000 1.205 193 P CA -0.191 62.884 63.100 -0.041 0.000 0.771 193 P CB 0.882 32.589 31.700 0.011 0.000 0.858 194 V N 2.474 122.367 119.914 -0.034 0.000 2.324 194 V HA -0.252 3.862 4.120 -0.010 0.000 0.250 194 V C 1.353 177.441 176.094 -0.009 0.000 1.060 194 V CA 2.183 64.468 62.300 -0.024 0.000 1.042 194 V CB -0.745 31.066 31.823 -0.020 0.000 0.650 194 V HN 0.525 nan 8.190 nan 0.000 0.450 195 D N -0.636 119.762 120.400 -0.003 0.000 2.310 195 D HA -0.163 4.471 4.640 -0.010 0.000 0.212 195 D C 2.020 178.324 176.300 0.007 0.000 0.965 195 D CA 1.237 55.239 54.000 0.003 0.000 0.879 195 D CB 0.020 40.824 40.800 0.006 0.000 0.921 195 D HN 0.600 nan 8.370 nan 0.000 0.510 196 E N 0.838 121.043 120.200 0.008 0.000 2.208 196 E HA -0.113 4.230 4.350 -0.010 0.000 0.193 196 E C 1.704 178.311 176.600 0.012 0.000 0.988 196 E CA 0.580 56.989 56.400 0.015 0.000 0.828 196 E CB -0.031 29.684 29.700 0.025 0.000 0.763 196 E HN 0.406 nan 8.360 nan 0.000 0.478 197 I N -1.984 118.589 120.570 0.005 0.000 3.976 197 I HA 0.353 4.516 4.170 -0.010 0.000 0.337 197 I C -0.007 176.113 176.117 0.005 0.000 1.359 197 I CA -0.109 61.194 61.300 0.005 0.000 1.098 197 I CB 0.285 38.285 38.000 -0.000 0.000 1.027 197 I HN -0.149 nan 8.210 nan 0.000 0.394 198 I N 2.136 122.709 120.570 0.005 0.000 2.377 198 I HA 0.442 4.606 4.170 -0.010 0.000 0.293 198 I C -0.235 175.885 176.117 0.006 0.000 0.987 198 I CA -0.492 60.811 61.300 0.005 0.000 1.185 198 I CB 1.387 39.390 38.000 0.004 0.000 1.341 198 I HN 0.116 nan 8.210 nan 0.000 0.455 199 E N 5.918 126.122 120.200 0.006 0.000 2.212 199 E HA 0.456 4.799 4.350 -0.010 0.000 0.268 199 E C -1.109 175.495 176.600 0.006 0.000 0.902 199 E CA -0.910 55.494 56.400 0.006 0.000 0.779 199 E CB 2.712 32.416 29.700 0.007 0.000 1.172 199 E HN 0.419 nan 8.360 nan 0.000 0.409 200 K N 2.426 122.829 120.400 0.005 0.000 2.185 200 K HA 0.506 4.820 4.320 -0.010 0.000 0.269 200 K C 0.072 176.674 176.600 0.005 0.000 0.987 200 K CA -0.748 55.542 56.287 0.005 0.000 0.865 200 K CB 1.428 33.931 32.500 0.005 0.000 1.090 200 K HN 0.174 nan 8.250 nan 0.000 0.450 201 R N 0.000 120.503 120.500 0.004 0.000 2.786 201 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 201 R CA 0.000 56.102 56.100 0.004 0.000 0.921 201 R CB 0.000 30.302 30.300 0.004 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535