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 2ifu_1_D DATA FIRST_RESID 6 DATA SEQUENCE SEAHEHIAKA EKYLKTSFXK WKPDYDSAAS EYAKAAVAFK NAKQLEQAKD DATA SEQUENCE AYLQEAEAHA NNRSLFHAAK AFEQAGXXLK DLQRXPEAVQ YIEKASVXYV DATA SEQUENCE ENGTPDTAAX ALDRAGKLXE PLDLSKAVHL YQQAAAVFEN EERLRQAAEL DATA SEQUENCE IGKASRLLVR QQKFDEAAAS LQKEKSXYKE XENYPTCYKK CIAQVLVQLH DATA SEQUENCE RADYVAAQKC VRESYSIPGF SGSEDCAALE DLLQAYDEQD EEQLLRVCRS DATA SEQUENCE PLVTYXDNDY AKLAISLKVP 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.579 174.600 -0.035 0.000 1.055 6 S CA 0.000 58.207 58.200 0.012 0.000 1.107 6 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 7 E N 1.656 121.807 120.200 -0.081 0.000 2.106 7 E HA 0.055 4.415 4.350 0.018 0.000 0.192 7 E C 2.229 178.720 176.600 -0.182 0.000 0.984 7 E CA 1.065 57.376 56.400 -0.148 0.000 0.806 7 E CB -0.199 29.452 29.700 -0.081 0.000 0.750 7 E HN 0.576 nan 8.360 nan 0.000 0.458 8 A N 1.083 123.752 122.820 -0.252 0.000 1.883 8 A HA -0.235 4.095 4.320 0.018 0.000 0.217 8 A C 1.710 179.045 177.584 -0.415 0.000 1.186 8 A CA 1.821 53.534 52.037 -0.541 0.000 0.624 8 A CB -0.840 17.267 19.000 -1.489 0.000 0.822 8 A HN 0.255 nan 8.150 nan 0.000 0.444 9 H N -0.514 118.415 119.070 -0.235 0.000 2.423 9 H HA -0.034 4.533 4.556 0.017 0.000 0.297 9 H C 2.060 177.337 175.328 -0.085 0.000 1.075 9 H CA 1.601 57.612 56.048 -0.062 0.000 1.342 9 H CB -0.027 29.732 29.762 -0.004 0.000 1.395 9 H HN 0.648 nan 8.280 nan 0.000 0.530 10 E N -0.408 119.756 120.200 -0.059 0.000 2.110 10 E HA -0.175 4.185 4.350 0.018 0.000 0.193 10 E C 1.682 178.162 176.600 -0.200 0.000 0.988 10 E CA 0.864 57.167 56.400 -0.161 0.000 0.804 10 E CB 0.069 29.609 29.700 -0.267 0.000 0.745 10 E HN 0.630 nan 8.360 nan 0.000 0.458 11 H N 0.178 119.184 119.070 -0.107 0.000 2.363 11 H HA -0.058 4.509 4.556 0.018 0.000 0.301 11 H C 2.218 177.454 175.328 -0.153 0.000 1.074 11 H CA 0.844 56.815 56.048 -0.129 0.000 1.354 11 H CB 0.012 29.683 29.762 -0.151 0.000 1.397 11 H HN 0.141 nan 8.280 nan 0.000 0.516 12 I N 0.954 121.524 120.570 0.001 0.000 2.163 12 I HA -0.223 3.957 4.170 0.018 0.000 0.243 12 I C 2.737 178.831 176.117 -0.038 0.000 1.085 12 I CA 1.172 62.471 61.300 -0.001 0.000 1.347 12 I CB -1.346 36.717 38.000 0.106 0.000 1.044 12 I HN 0.108 nan 8.210 nan 0.000 0.408 13 A N 0.645 123.454 122.820 -0.018 0.000 1.908 13 A HA -0.239 4.092 4.320 0.018 0.000 0.218 13 A C 2.429 179.955 177.584 -0.098 0.000 1.181 13 A CA 1.788 53.802 52.037 -0.039 0.000 0.627 13 A CB -0.528 18.452 19.000 -0.032 0.000 0.818 13 A HN 0.359 nan 8.150 nan 0.000 0.445 14 K N -0.631 119.700 120.400 -0.114 0.000 2.025 14 K HA -0.001 4.330 4.320 0.018 0.000 0.207 14 K C 2.363 178.880 176.600 -0.138 0.000 1.049 14 K CA 0.956 57.146 56.287 -0.162 0.000 0.933 14 K CB -0.316 32.142 32.500 -0.069 0.000 0.714 14 K HN 0.427 nan 8.250 nan 0.000 0.438 15 A N 1.564 124.297 122.820 -0.145 0.000 1.892 15 A HA -0.270 4.061 4.320 0.018 0.000 0.218 15 A C 1.898 179.379 177.584 -0.171 0.000 1.188 15 A CA 1.901 53.760 52.037 -0.298 0.000 0.631 15 A CB -0.550 17.820 19.000 -1.049 0.000 0.822 15 A HN 0.349 nan 8.150 nan 0.000 0.447 16 E N -0.901 119.226 120.200 -0.122 0.000 2.150 16 E HA -0.171 4.190 4.350 0.018 0.000 0.193 16 E C 2.103 178.676 176.600 -0.046 0.000 0.985 16 E CA 1.218 57.606 56.400 -0.020 0.000 0.814 16 E CB -0.075 29.635 29.700 0.016 0.000 0.752 16 E HN 0.633 nan 8.360 nan 0.000 0.466 17 K N -0.208 120.119 120.400 -0.121 0.000 2.097 17 K HA -0.141 4.189 4.320 0.018 0.000 0.205 17 K C 1.704 178.193 176.600 -0.184 0.000 1.050 17 K CA 0.981 57.160 56.287 -0.181 0.000 0.938 17 K CB 0.013 32.343 32.500 -0.283 0.000 0.718 17 K HN 0.104 nan 8.250 nan 0.000 0.442 18 Y N 0.934 121.171 120.300 -0.105 0.000 2.274 18 Y HA -0.143 4.418 4.550 0.017 0.000 0.290 18 Y C 1.850 177.672 175.900 -0.131 0.000 1.145 18 Y CA 0.989 59.017 58.100 -0.120 0.000 1.203 18 Y CB -0.133 38.247 38.460 -0.134 0.000 0.984 18 Y HN 0.013 nan 8.280 nan 0.000 0.533 19 L N -0.524 120.724 121.223 0.043 0.000 2.240 19 L HA -0.089 4.261 4.340 0.018 0.000 0.211 19 L C 1.150 178.002 176.870 -0.030 0.000 1.106 19 L CA 0.540 55.370 54.840 -0.017 0.000 0.793 19 L CB -0.355 41.738 42.059 0.056 0.000 0.927 19 L HN -0.047 nan 8.230 nan 0.000 0.446 20 K N 0.535 120.923 120.400 -0.020 0.000 2.469 20 K HA 0.044 4.375 4.320 0.018 0.000 0.274 20 K C 0.086 176.668 176.600 -0.029 0.000 0.983 20 K CA 0.418 56.693 56.287 -0.019 0.000 0.974 20 K CB 0.689 33.173 32.500 -0.028 0.000 0.913 20 K HN -0.106 nan 8.250 nan 0.000 0.493 21 T N 0.316 114.866 114.554 -0.007 0.000 2.907 21 T HA 0.440 4.801 4.350 0.018 0.000 0.292 21 T C -1.203 173.510 174.700 0.021 0.000 1.043 21 T CA -0.499 61.603 62.100 0.004 0.000 1.003 21 T CB 1.443 70.331 68.868 0.033 0.000 1.084 21 T HN 0.610 nan 8.240 nan 0.000 0.483 22 S N 2.063 117.772 115.700 0.016 0.000 2.671 22 S HA 0.739 5.219 4.470 0.018 0.000 0.277 22 S C -0.601 174.025 174.600 0.043 0.000 1.165 22 S CA -0.921 57.280 58.200 0.001 0.000 0.822 22 S CB 0.568 63.660 63.200 -0.180 0.000 1.150 22 S HN 0.712 nan 8.310 nan 0.000 0.479 26 W N 2.807 124.071 121.300 -0.060 0.000 3.353 26 W HA 0.270 4.940 4.660 0.017 0.000 0.304 26 W C -0.479 176.020 176.519 -0.034 0.000 1.273 26 W CA -0.488 56.836 57.345 -0.035 0.000 1.773 26 W CB -0.110 29.347 29.460 -0.004 0.000 1.095 26 W HN 0.411 nan 8.180 nan 0.000 0.676 27 K N 2.296 122.655 120.400 -0.067 0.000 2.345 27 K HA 0.401 4.731 4.320 0.018 0.000 0.255 27 K C -2.592 173.881 176.600 -0.210 0.000 0.934 27 K CA -1.872 54.366 56.287 -0.082 0.000 0.801 27 K CB 1.954 34.370 32.500 -0.141 0.000 1.137 27 K HN -0.367 nan 8.250 nan 0.000 0.424 28 P HA -0.034 nan 4.420 nan 0.000 0.267 28 P C -0.971 175.975 177.300 -0.590 0.000 1.200 28 P CA -0.107 62.690 63.100 -0.505 0.000 0.772 28 P CB 0.455 31.696 31.700 -0.765 0.000 0.855 29 D N 1.794 121.993 120.400 -0.334 0.000 2.551 29 D HA 0.008 4.658 4.640 0.018 0.000 0.223 29 D C 0.434 176.607 176.300 -0.210 0.000 1.144 29 D CA -0.026 53.834 54.000 -0.233 0.000 1.025 29 D CB -0.433 40.286 40.800 -0.135 0.000 1.085 29 D HN 0.219 nan 8.370 nan 0.000 0.506 30 Y N 0.858 121.124 120.300 -0.056 0.000 2.224 30 Y HA -0.161 4.399 4.550 0.018 0.000 0.289 30 Y C 2.100 177.931 175.900 -0.116 0.000 1.146 30 Y CA 1.152 59.219 58.100 -0.055 0.000 1.182 30 Y CB -0.398 38.047 38.460 -0.027 0.000 0.983 30 Y HN 0.332 nan 8.280 nan 0.000 0.524 31 D N -0.631 119.780 120.400 0.019 0.000 2.104 31 D HA -0.153 4.498 4.640 0.018 0.000 0.194 31 D C 2.107 178.296 176.300 -0.185 0.000 0.994 31 D CA 1.928 55.886 54.000 -0.070 0.000 0.830 31 D CB -0.115 40.647 40.800 -0.065 0.000 0.959 31 D HN 0.168 nan 8.370 nan 0.000 0.452 32 S N -0.356 115.162 115.700 -0.304 0.000 2.383 32 S HA -0.032 4.449 4.470 0.018 0.000 0.227 32 S C 2.085 176.424 174.600 -0.434 0.000 1.026 32 S CA 0.859 58.735 58.200 -0.540 0.000 0.981 32 S CB -0.357 62.161 63.200 -1.137 0.000 0.818 32 S HN 0.459 nan 8.310 nan 0.000 0.472 33 A N 1.860 124.526 122.820 -0.257 0.000 1.902 33 A HA 0.058 4.388 4.320 0.018 0.000 0.217 33 A C 2.376 179.884 177.584 -0.126 0.000 1.181 33 A CA 1.733 53.685 52.037 -0.142 0.000 0.623 33 A CB -1.142 17.869 19.000 0.019 0.000 0.818 33 A HN 0.514 nan 8.150 nan 0.000 0.443 34 A N -0.764 121.981 122.820 -0.125 0.000 1.908 34 A HA -0.101 4.229 4.320 0.018 0.000 0.218 34 A C 2.463 179.939 177.584 -0.180 0.000 1.181 34 A CA 2.145 54.030 52.037 -0.253 0.000 0.627 34 A CB -0.935 17.594 19.000 -0.785 0.000 0.818 34 A HN 0.444 nan 8.150 nan 0.000 0.445 35 S N -0.527 115.067 115.700 -0.176 0.000 2.356 35 S HA -0.138 4.343 4.470 0.018 0.000 0.223 35 S C 2.003 176.515 174.600 -0.146 0.000 1.032 35 S CA 1.411 59.532 58.200 -0.131 0.000 1.005 35 S CB -0.280 62.831 63.200 -0.148 0.000 0.867 35 S HN 0.584 nan 8.310 nan 0.000 0.449 36 E N 0.274 120.373 120.200 -0.168 0.000 2.072 36 E HA -0.082 4.279 4.350 0.018 0.000 0.191 36 E C 1.858 178.341 176.600 -0.194 0.000 0.985 36 E CA 1.034 57.326 56.400 -0.179 0.000 0.801 36 E CB -0.421 29.206 29.700 -0.121 0.000 0.750 36 E HN 0.580 nan 8.360 nan 0.000 0.452 37 Y N 1.027 121.267 120.300 -0.101 0.000 2.181 37 Y HA -0.135 4.426 4.550 0.018 0.000 0.288 37 Y C 2.428 178.220 175.900 -0.181 0.000 1.146 37 Y CA 0.833 58.864 58.100 -0.116 0.000 1.164 37 Y CB -0.948 37.449 38.460 -0.106 0.000 0.982 37 Y HN 0.025 nan 8.280 nan 0.000 0.515 38 A N 0.039 122.855 122.820 -0.006 0.000 1.908 38 A HA -0.253 4.078 4.320 0.018 0.000 0.218 38 A C 2.207 179.691 177.584 -0.167 0.000 1.181 38 A CA 2.126 54.126 52.037 -0.061 0.000 0.627 38 A CB -0.548 18.467 19.000 0.025 0.000 0.818 38 A HN 0.431 nan 8.150 nan 0.000 0.445 39 K N -0.563 119.687 120.400 -0.250 0.000 2.103 39 K HA 0.111 4.442 4.320 0.018 0.000 0.204 39 K C 2.293 178.663 176.600 -0.384 0.000 1.052 39 K CA 0.846 56.883 56.287 -0.417 0.000 0.945 39 K CB -0.261 31.747 32.500 -0.821 0.000 0.722 39 K HN 0.430 nan 8.250 nan 0.000 0.443 40 A N 1.595 124.251 122.820 -0.274 0.000 1.877 40 A HA -0.165 4.165 4.320 0.018 0.000 0.216 40 A C 2.373 179.842 177.584 -0.192 0.000 1.186 40 A CA 1.974 53.892 52.037 -0.198 0.000 0.620 40 A CB -0.810 18.173 19.000 -0.028 0.000 0.822 40 A HN 0.325 nan 8.150 nan 0.000 0.443 41 A N -0.577 122.118 122.820 -0.208 0.000 1.883 41 A HA -0.047 4.284 4.320 0.018 0.000 0.217 41 A C 2.223 179.661 177.584 -0.243 0.000 1.186 41 A CA 1.917 53.715 52.037 -0.397 0.000 0.624 41 A CB -1.071 17.161 19.000 -1.279 0.000 0.822 41 A HN 0.455 nan 8.150 nan 0.000 0.444 42 V N -0.197 119.602 119.914 -0.192 0.000 2.490 42 V HA -0.241 3.890 4.120 0.018 0.000 0.250 42 V C 2.980 179.054 176.094 -0.035 0.000 1.061 42 V CA 1.912 64.183 62.300 -0.049 0.000 1.064 42 V CB -1.181 30.621 31.823 -0.036 0.000 0.670 42 V HN 0.636 nan 8.190 nan 0.000 0.461 43 A N -0.491 122.268 122.820 -0.101 0.000 1.872 43 A HA -0.115 4.215 4.320 0.018 0.000 0.214 43 A C 2.003 179.541 177.584 -0.076 0.000 1.187 43 A CA 1.440 53.408 52.037 -0.113 0.000 0.614 43 A CB -0.659 18.230 19.000 -0.185 0.000 0.826 43 A HN 0.419 nan 8.150 nan 0.000 0.442 44 F N 0.462 120.389 119.950 -0.038 0.000 2.126 44 F HA -0.146 4.392 4.527 0.018 0.000 0.299 44 F C 2.266 178.065 175.800 -0.002 0.000 1.096 44 F CA 1.711 59.694 58.000 -0.029 0.000 1.255 44 F CB -0.390 38.569 39.000 -0.068 0.000 0.997 44 F HN 0.229 nan 8.300 nan 0.000 0.479 45 K N 0.182 120.699 120.400 0.194 0.000 2.026 45 K HA -0.203 4.127 4.320 0.018 0.000 0.208 45 K C 1.838 178.502 176.600 0.106 0.000 1.048 45 K CA 1.737 58.111 56.287 0.145 0.000 0.929 45 K CB -0.168 32.424 32.500 0.153 0.000 0.713 45 K HN 0.131 nan 8.250 nan 0.000 0.439 46 N N 0.511 119.260 118.700 0.081 0.000 2.309 46 N HA -0.100 4.651 4.740 0.018 0.000 0.182 46 N C 1.238 176.785 175.510 0.063 0.000 1.018 46 N CA 1.195 54.280 53.050 0.059 0.000 0.876 46 N CB -0.177 38.333 38.487 0.037 0.000 0.972 46 N HN 0.281 nan 8.380 nan 0.000 0.434 47 A N 0.684 123.553 122.820 0.082 0.000 2.238 47 A HA 0.043 4.373 4.320 0.018 0.000 0.208 47 A C 0.366 178.010 177.584 0.100 0.000 1.177 47 A CA 0.102 52.194 52.037 0.092 0.000 0.804 47 A CB -0.147 18.924 19.000 0.119 0.000 0.823 47 A HN 0.179 nan 8.150 nan 0.000 0.482 48 K N -0.627 119.831 120.400 0.096 0.000 3.129 48 K HA -0.146 4.184 4.320 0.018 0.000 0.273 48 K C -0.750 175.900 176.600 0.082 0.000 1.123 48 K CA 0.772 57.107 56.287 0.080 0.000 0.800 48 K CB -1.817 30.719 32.500 0.060 0.000 1.238 48 K HN 0.595 nan 8.250 nan 0.000 0.492 49 Q N 0.904 120.773 119.800 0.116 0.000 3.091 49 Q HA 0.246 4.597 4.340 0.018 0.000 0.301 49 Q C 1.567 177.574 176.000 0.012 0.000 1.337 49 Q CA -0.053 55.794 55.803 0.073 0.000 1.083 49 Q CB 0.211 29.036 28.738 0.144 0.000 1.477 49 Q HN 0.389 nan 8.270 nan 0.000 0.537 50 L N -0.370 120.867 121.223 0.024 0.000 2.079 50 L HA -0.248 4.103 4.340 0.018 0.000 0.210 50 L C 2.220 179.081 176.870 -0.015 0.000 1.081 50 L CA 1.509 56.366 54.840 0.029 0.000 0.752 50 L CB -0.128 41.955 42.059 0.039 0.000 0.896 50 L HN 0.442 nan 8.230 nan 0.000 0.433 51 E N 0.208 120.375 120.200 -0.055 0.000 2.077 51 E HA -0.255 4.106 4.350 0.018 0.000 0.193 51 E C 2.228 178.722 176.600 -0.176 0.000 0.989 51 E CA 1.249 57.600 56.400 -0.082 0.000 0.800 51 E CB 0.044 29.702 29.700 -0.069 0.000 0.746 51 E HN 0.442 nan 8.360 nan 0.000 0.452 52 Q N -0.247 119.350 119.800 -0.338 0.000 2.119 52 Q HA -0.113 4.237 4.340 0.018 0.000 0.201 52 Q C 2.218 177.871 176.000 -0.577 0.000 0.972 52 Q CA 1.236 56.615 55.803 -0.707 0.000 0.847 52 Q CB -0.161 27.695 28.738 -1.471 0.000 0.903 52 Q HN 0.403 nan 8.270 nan 0.000 0.433 53 A N 1.737 124.400 122.820 -0.262 0.000 1.892 53 A HA -0.271 4.060 4.320 0.018 0.000 0.218 53 A C 2.032 179.632 177.584 0.027 0.000 1.188 53 A CA 1.774 53.810 52.037 -0.002 0.000 0.631 53 A CB -0.559 18.521 19.000 0.132 0.000 0.822 53 A HN 0.217 nan 8.150 nan 0.000 0.447 54 K N -0.617 119.815 120.400 0.053 0.000 2.063 54 K HA -0.219 4.112 4.320 0.018 0.000 0.208 54 K C 1.231 177.813 176.600 -0.029 0.000 1.048 54 K CA 1.859 58.189 56.287 0.072 0.000 0.928 54 K CB -0.346 32.159 32.500 0.007 0.000 0.713 54 K HN 0.392 nan 8.250 nan 0.000 0.442 55 D N 0.223 120.562 120.400 -0.102 0.000 2.219 55 D HA -0.083 4.568 4.640 0.018 0.000 0.205 55 D C 1.694 177.906 176.300 -0.147 0.000 0.970 55 D CA 1.058 54.982 54.000 -0.128 0.000 0.851 55 D CB 0.049 40.768 40.800 -0.134 0.000 0.943 55 D HN 0.365 nan 8.370 nan 0.000 0.488 56 A N 0.006 122.755 122.820 -0.120 0.000 1.929 56 A HA -0.165 4.166 4.320 0.018 0.000 0.216 56 A C 1.897 179.374 177.584 -0.178 0.000 1.176 56 A CA 0.821 52.797 52.037 -0.103 0.000 0.628 56 A CB -0.824 18.200 19.000 0.039 0.000 0.816 56 A HN 0.167 nan 8.150 nan 0.000 0.444 57 Y N 0.318 120.557 120.300 -0.103 0.000 2.224 57 Y HA -0.122 4.439 4.550 0.018 0.000 0.289 57 Y C 2.179 177.916 175.900 -0.271 0.000 1.146 57 Y CA 1.181 59.193 58.100 -0.146 0.000 1.182 57 Y CB -0.446 37.943 38.460 -0.119 0.000 0.983 57 Y HN 0.183 nan 8.280 nan 0.000 0.524 58 L N -0.731 120.401 121.223 -0.151 0.000 2.056 58 L HA -0.240 4.110 4.340 0.018 0.000 0.207 58 L C 2.396 179.076 176.870 -0.318 0.000 1.078 58 L CA 1.068 55.755 54.840 -0.255 0.000 0.749 58 L CB -0.549 41.389 42.059 -0.202 0.000 0.901 58 L HN 0.184 nan 8.230 nan 0.000 0.433 59 Q N 0.211 119.756 119.800 -0.424 0.000 2.124 59 Q HA -0.250 4.101 4.340 0.018 0.000 0.202 59 Q C 1.967 177.610 176.000 -0.595 0.000 0.977 59 Q CA 1.967 57.333 55.803 -0.730 0.000 0.850 59 Q CB -0.357 27.435 28.738 -1.576 0.000 0.901 59 Q HN 0.689 nan 8.270 nan 0.000 0.429 60 E N 0.237 120.217 120.200 -0.367 0.000 2.106 60 E HA -0.091 4.269 4.350 0.018 0.000 0.192 60 E C 1.887 178.386 176.600 -0.169 0.000 0.984 60 E CA 1.071 57.388 56.400 -0.138 0.000 0.806 60 E CB -0.159 29.552 29.700 0.018 0.000 0.750 60 E HN 0.200 nan 8.360 nan 0.000 0.458 61 A N 1.596 124.245 122.820 -0.284 0.000 1.877 61 A HA -0.218 4.113 4.320 0.018 0.000 0.216 61 A C 2.228 179.608 177.584 -0.341 0.000 1.186 61 A CA 1.576 53.312 52.037 -0.502 0.000 0.620 61 A CB -0.616 17.549 19.000 -1.391 0.000 0.822 61 A HN 0.286 nan 8.150 nan 0.000 0.443 62 E N -0.156 119.876 120.200 -0.279 0.000 2.070 62 E HA -0.225 4.136 4.350 0.018 0.000 0.197 62 E C 2.377 178.907 176.600 -0.117 0.000 1.004 62 E CA 1.401 57.719 56.400 -0.137 0.000 0.805 62 E CB -0.427 29.207 29.700 -0.109 0.000 0.744 62 E HN 0.547 nan 8.360 nan 0.000 0.451 63 A N 1.236 123.997 122.820 -0.098 0.000 1.858 63 A HA -0.203 4.127 4.320 0.018 0.000 0.216 63 A C 1.996 179.524 177.584 -0.093 0.000 1.190 63 A CA 1.566 53.583 52.037 -0.034 0.000 0.617 63 A CB -0.839 18.179 19.000 0.029 0.000 0.827 63 A HN 0.286 nan 8.150 nan 0.000 0.443 64 H N -0.249 118.793 119.070 -0.046 0.000 2.352 64 H HA -0.096 4.470 4.556 0.017 0.000 0.299 64 H C 2.565 177.853 175.328 -0.066 0.000 1.097 64 H CA 1.546 57.570 56.048 -0.041 0.000 1.311 64 H CB -0.641 29.102 29.762 -0.030 0.000 1.377 64 H HN 0.519 nan 8.280 nan 0.000 0.504 65 A N 1.453 124.289 122.820 0.026 0.000 1.902 65 A HA -0.181 4.150 4.320 0.018 0.000 0.217 65 A C 2.255 179.774 177.584 -0.108 0.000 1.181 65 A CA 1.571 53.597 52.037 -0.018 0.000 0.623 65 A CB -0.303 18.697 19.000 -0.001 0.000 0.818 65 A HN 0.375 nan 8.150 nan 0.000 0.443 66 N N 0.023 118.564 118.700 -0.265 0.000 2.364 66 N HA -0.122 4.629 4.740 0.018 0.000 0.183 66 N C 0.972 176.200 175.510 -0.470 0.000 1.022 66 N CA 1.230 53.934 53.050 -0.577 0.000 0.883 66 N CB -0.458 37.257 38.487 -1.286 0.000 0.965 66 N HN 0.587 nan 8.380 nan 0.000 0.438 67 N N 0.940 119.527 118.700 -0.187 0.000 2.276 67 N HA 0.094 4.844 4.740 0.018 0.000 0.212 67 N C -0.541 174.990 175.510 0.035 0.000 1.127 67 N CA -0.152 52.907 53.050 0.015 0.000 0.834 67 N CB 0.021 38.571 38.487 0.104 0.000 1.014 67 N HN -0.028 nan 8.380 nan 0.000 0.491 68 R N -1.034 119.467 120.500 0.003 0.000 3.627 68 R HA -0.166 4.185 4.340 0.018 0.000 0.281 68 R C -0.541 175.795 176.300 0.061 0.000 1.140 68 R CA 0.795 56.911 56.100 0.027 0.000 0.761 68 R CB -2.821 27.497 30.300 0.030 0.000 1.181 68 R HN 0.165 nan 8.270 nan 0.000 0.472 69 S N 0.696 116.450 115.700 0.089 0.000 2.790 69 S HA 0.369 4.850 4.470 0.018 0.000 0.202 69 S C 1.366 176.030 174.600 0.107 0.000 1.383 69 S CA -0.646 57.636 58.200 0.136 0.000 1.026 69 S CB 0.315 63.634 63.200 0.198 0.000 1.253 69 S HN 0.331 nan 8.310 nan 0.000 0.489 70 L N 2.353 123.627 121.223 0.084 0.000 2.046 70 L HA -0.020 4.331 4.340 0.018 0.000 0.208 70 L C 2.110 178.972 176.870 -0.013 0.000 1.077 70 L CA 1.363 56.225 54.840 0.038 0.000 0.747 70 L CB -0.516 41.569 42.059 0.043 0.000 0.896 70 L HN 0.614 nan 8.230 nan 0.000 0.432 71 F N 0.497 120.379 119.950 -0.114 0.000 2.126 71 F HA -0.264 4.274 4.527 0.018 0.000 0.299 71 F C 2.443 178.059 175.800 -0.307 0.000 1.096 71 F CA 1.925 59.812 58.000 -0.189 0.000 1.255 71 F CB -0.240 38.645 39.000 -0.192 0.000 0.997 71 F HN 0.100 nan 8.300 nan 0.000 0.479 72 H N -0.876 118.077 119.070 -0.194 0.000 2.436 72 H HA 0.116 4.683 4.556 0.018 0.000 0.294 72 H C 2.314 177.327 175.328 -0.524 0.000 1.048 72 H CA 0.999 56.744 56.048 -0.505 0.000 1.353 72 H CB -0.408 28.826 29.762 -0.881 0.000 1.414 72 H HN 0.316 nan 8.280 nan 0.000 0.536 73 A N 1.140 123.829 122.820 -0.218 0.000 1.865 73 A HA -0.194 4.137 4.320 0.018 0.000 0.217 73 A C 2.528 179.970 177.584 -0.237 0.000 1.191 73 A CA 1.747 53.688 52.037 -0.159 0.000 0.623 73 A CB -1.219 17.751 19.000 -0.050 0.000 0.826 73 A HN 0.471 nan 8.150 nan 0.000 0.444 74 A N -0.457 122.180 122.820 -0.305 0.000 1.883 74 A HA -0.197 4.134 4.320 0.018 0.000 0.217 74 A C 2.111 179.467 177.584 -0.381 0.000 1.186 74 A CA 1.950 53.699 52.037 -0.480 0.000 0.624 74 A CB -0.453 17.732 19.000 -1.359 0.000 0.822 74 A HN 0.379 nan 8.150 nan 0.000 0.444 75 K N -0.272 119.864 120.400 -0.440 0.000 2.103 75 K HA -0.126 4.204 4.320 0.018 0.000 0.207 75 K C 2.223 178.718 176.600 -0.175 0.000 1.048 75 K CA 1.396 57.520 56.287 -0.271 0.000 0.930 75 K CB -0.630 31.660 32.500 -0.350 0.000 0.716 75 K HN 0.499 nan 8.250 nan 0.000 0.444 76 A N 0.408 123.125 122.820 -0.171 0.000 1.897 76 A HA -0.082 4.249 4.320 0.018 0.000 0.215 76 A C 2.016 179.483 177.584 -0.196 0.000 1.181 76 A CA 0.841 52.795 52.037 -0.138 0.000 0.620 76 A CB -0.562 18.398 19.000 -0.066 0.000 0.821 76 A HN 0.129 nan 8.150 nan 0.000 0.443 77 F N 0.682 120.556 119.950 -0.128 0.000 2.126 77 F HA -0.164 4.373 4.527 0.018 0.000 0.299 77 F C 2.430 178.156 175.800 -0.123 0.000 1.096 77 F CA 1.685 59.611 58.000 -0.123 0.000 1.255 77 F CB -0.646 38.311 39.000 -0.073 0.000 0.997 77 F HN 0.337 nan 8.300 nan 0.000 0.479 78 E N -0.566 119.676 120.200 0.070 0.000 2.153 78 E HA -0.228 4.133 4.350 0.018 0.000 0.194 78 E C 2.219 178.746 176.600 -0.122 0.000 0.988 78 E CA 0.971 57.372 56.400 0.003 0.000 0.811 78 E CB -0.128 29.583 29.700 0.018 0.000 0.746 78 E HN 0.381 nan 8.360 nan 0.000 0.466 79 Q N -0.061 119.565 119.800 -0.290 0.000 2.083 79 Q HA -0.064 4.287 4.340 0.018 0.000 0.198 79 Q C 2.155 177.833 176.000 -0.537 0.000 0.969 79 Q CA 1.229 56.668 55.803 -0.606 0.000 0.838 79 Q CB -0.382 27.591 28.738 -1.274 0.000 0.900 79 Q HN 0.246 nan 8.270 nan 0.000 0.436 80 A N 0.932 123.540 122.820 -0.353 0.000 1.908 80 A HA -0.023 4.308 4.320 0.018 0.000 0.218 80 A C 1.487 179.028 177.584 -0.071 0.000 1.181 80 A CA 1.379 53.323 52.037 -0.155 0.000 0.627 80 A CB -1.161 17.703 19.000 -0.227 0.000 0.818 80 A HN 0.373 nan 8.150 nan 0.000 0.445 85 K N 1.192 121.608 120.400 0.027 0.000 2.032 85 K HA -0.208 4.123 4.320 0.018 0.000 0.209 85 K C 1.105 177.715 176.600 0.016 0.000 1.048 85 K CA 2.336 58.633 56.287 0.017 0.000 0.927 85 K CB -0.001 32.506 32.500 0.011 0.000 0.712 85 K HN 0.218 nan 8.250 nan 0.000 0.441 86 D N 0.530 120.941 120.400 0.019 0.000 2.310 86 D HA -0.104 4.546 4.640 0.018 0.000 0.212 86 D C 1.272 177.585 176.300 0.022 0.000 0.965 86 D CA 0.573 54.586 54.000 0.021 0.000 0.879 86 D CB 0.159 40.974 40.800 0.026 0.000 0.921 86 D HN 0.165 nan 8.370 nan 0.000 0.510 87 L N 0.680 121.916 121.223 0.022 0.000 2.628 87 L HA 0.071 4.421 4.340 0.018 0.000 0.229 87 L C 0.126 177.005 176.870 0.016 0.000 1.137 87 L CA 0.441 55.293 54.840 0.020 0.000 0.909 87 L CB -0.377 41.694 42.059 0.021 0.000 1.137 87 L HN -0.088 nan 8.230 nan 0.000 0.470 88 Q N -0.585 119.224 119.800 0.014 0.000 2.487 88 Q HA -0.241 4.110 4.340 0.018 0.000 0.279 88 Q C -0.052 175.953 176.000 0.009 0.000 1.228 88 Q CA 0.840 56.649 55.803 0.010 0.000 0.873 88 Q CB -1.904 26.839 28.738 0.008 0.000 1.260 88 Q HN 0.498 nan 8.270 nan 0.000 0.471 92 E N 0.584 120.774 120.200 -0.017 0.000 2.418 92 E HA 0.088 4.448 4.350 0.018 0.000 0.197 92 E C 1.648 178.250 176.600 0.004 0.000 1.026 92 E CA 0.970 57.361 56.400 -0.015 0.000 0.862 92 E CB -0.077 29.645 29.700 0.037 0.000 0.799 92 E HN 0.403 nan 8.360 nan 0.000 0.518 93 A N 0.613 123.458 122.820 0.041 0.000 1.970 93 A HA -0.065 4.265 4.320 0.018 0.000 0.216 93 A C 2.381 179.969 177.584 0.007 0.000 1.170 93 A CA 0.451 52.554 52.037 0.110 0.000 0.645 93 A CB -0.343 18.706 19.000 0.081 0.000 0.816 93 A HN 0.101 nan 8.150 nan 0.000 0.447 94 V N 1.584 121.459 119.914 -0.065 0.000 2.250 94 V HA -0.449 3.681 4.120 0.018 0.000 0.250 94 V C 2.900 178.895 176.094 -0.165 0.000 1.060 94 V CA 2.648 64.891 62.300 -0.095 0.000 1.030 94 V CB -1.200 30.571 31.823 -0.086 0.000 0.643 94 V HN 0.921 nan 8.190 nan 0.000 0.445 95 Q N -0.720 118.904 119.800 -0.294 0.000 2.112 95 Q HA -0.273 4.078 4.340 0.018 0.000 0.206 95 Q C 2.031 177.765 176.000 -0.442 0.000 0.987 95 Q CA 2.494 58.052 55.803 -0.409 0.000 0.858 95 Q CB -0.706 27.690 28.738 -0.570 0.000 0.905 95 Q HN 0.660 nan 8.270 nan 0.000 0.420 96 Y N 0.712 120.913 120.300 -0.166 0.000 2.509 96 Y HA -0.027 4.534 4.550 0.018 0.000 0.293 96 Y C 1.997 177.757 175.900 -0.233 0.000 1.133 96 Y CA 0.140 58.089 58.100 -0.252 0.000 1.283 96 Y CB 0.002 38.440 38.460 -0.037 0.000 1.001 96 Y HN 0.190 nan 8.280 nan 0.000 0.555 97 I N -0.399 120.143 120.570 -0.046 0.000 2.584 97 I HA -0.092 4.089 4.170 0.018 0.000 0.255 97 I C 1.862 177.929 176.117 -0.083 0.000 1.145 97 I CA 0.838 62.117 61.300 -0.036 0.000 1.462 97 I CB -1.016 36.969 38.000 -0.025 0.000 1.102 97 I HN 0.270 nan 8.210 nan 0.000 0.433 98 E N 1.212 121.332 120.200 -0.133 0.000 2.072 98 E HA -0.143 4.217 4.350 0.018 0.000 0.190 98 E C 2.088 178.590 176.600 -0.164 0.000 0.982 98 E CA 0.805 57.126 56.400 -0.131 0.000 0.803 98 E CB 0.077 29.702 29.700 -0.124 0.000 0.755 98 E HN 0.413 nan 8.360 nan 0.000 0.453 99 K N 0.666 120.906 120.400 -0.267 0.000 2.057 99 K HA -0.122 4.208 4.320 0.018 0.000 0.207 99 K C 2.232 178.656 176.600 -0.292 0.000 1.049 99 K CA 1.094 57.168 56.287 -0.355 0.000 0.931 99 K CB -0.158 31.945 32.500 -0.662 0.000 0.714 99 K HN 0.033 nan 8.250 nan 0.000 0.440 100 A N 1.620 124.278 122.820 -0.271 0.000 1.908 100 A HA -0.210 4.121 4.320 0.018 0.000 0.218 100 A C 2.252 179.762 177.584 -0.122 0.000 1.181 100 A CA 2.304 54.245 52.037 -0.159 0.000 0.627 100 A CB -0.709 18.267 19.000 -0.040 0.000 0.818 100 A HN 0.435 nan 8.150 nan 0.000 0.445 101 S N -0.621 115.079 115.700 -0.000 0.000 2.368 101 S HA -0.005 4.476 4.470 0.018 0.000 0.224 101 S C 1.107 175.726 174.600 0.032 0.000 1.029 101 S CA 0.771 59.020 58.200 0.083 0.000 0.988 101 S CB -1.141 62.064 63.200 0.009 0.000 0.838 101 S HN 0.227 nan 8.310 nan 0.000 0.462 105 V N -0.639 119.362 119.914 0.145 0.000 2.427 105 V HA -0.173 3.957 4.120 0.018 0.000 0.248 105 V C 1.696 177.827 176.094 0.063 0.000 1.051 105 V CA 2.531 64.875 62.300 0.073 0.000 1.048 105 V CB -0.492 31.348 31.823 0.027 0.000 0.666 105 V HN 0.432 nan 8.190 nan 0.000 0.456 106 E N 1.122 121.355 120.200 0.056 0.000 2.150 106 E HA -0.255 4.106 4.350 0.018 0.000 0.193 106 E C 2.064 178.699 176.600 0.059 0.000 0.985 106 E CA 1.376 57.802 56.400 0.043 0.000 0.814 106 E CB -0.166 29.551 29.700 0.028 0.000 0.752 106 E HN 0.752 nan 8.360 nan 0.000 0.466 107 N N -0.689 118.068 118.700 0.095 0.000 2.409 107 N HA -0.057 4.693 4.740 0.018 0.000 0.179 107 N C 0.736 176.302 175.510 0.094 0.000 1.032 107 N CA 1.282 54.404 53.050 0.119 0.000 0.898 107 N CB 0.450 39.074 38.487 0.228 0.000 0.971 107 N HN 0.217 nan 8.380 nan 0.000 0.441 108 G N -1.006 107.847 108.800 0.088 0.000 2.131 108 G HA2 -0.205 3.765 3.960 0.018 0.000 0.201 108 G HA3 -0.205 3.765 3.960 0.018 0.000 0.201 108 G C 0.023 174.956 174.900 0.054 0.000 1.000 108 G CA 0.425 45.557 45.100 0.054 0.000 0.680 108 G HN 0.589 nan 8.290 nan 0.000 0.514 109 T N -1.799 112.815 114.554 0.100 0.000 3.466 109 T HA 0.633 4.994 4.350 0.018 0.000 0.297 109 T C -1.068 173.649 174.700 0.028 0.000 1.640 109 T CA -0.706 61.435 62.100 0.069 0.000 1.631 109 T CB 2.121 71.061 68.868 0.119 0.000 0.928 109 T HN 0.070 nan 8.240 nan 0.000 0.688 110 P HA -0.003 nan 4.420 nan 0.000 0.221 110 P C 1.003 178.229 177.300 -0.122 0.000 1.150 110 P CA 0.713 63.792 63.100 -0.034 0.000 0.800 110 P CB 0.317 32.007 31.700 -0.017 0.000 0.787 111 D N 0.022 120.381 120.400 -0.069 0.000 2.126 111 D HA -0.136 4.514 4.640 0.018 0.000 0.190 111 D C 1.854 178.056 176.300 -0.165 0.000 1.001 111 D CA 1.814 55.781 54.000 -0.055 0.000 0.841 111 D CB -0.894 39.928 40.800 0.036 0.000 0.949 111 D HN 0.141 nan 8.370 nan 0.000 0.446 112 T N 0.427 114.855 114.554 -0.209 0.000 2.788 112 T HA -0.084 4.276 4.350 0.018 0.000 0.268 112 T C 1.956 176.379 174.700 -0.462 0.000 1.044 112 T CA 1.389 63.265 62.100 -0.373 0.000 1.139 112 T CB -0.297 68.235 68.868 -0.561 0.000 0.867 112 T HN 0.211 nan 8.240 nan 0.000 0.454 113 A N 1.993 124.603 122.820 -0.351 0.000 1.865 113 A HA 0.309 4.639 4.320 0.018 0.000 0.217 113 A C 1.764 179.217 177.584 -0.218 0.000 1.191 113 A CA 1.307 53.251 52.037 -0.155 0.000 0.623 113 A CB -1.176 17.808 19.000 -0.026 0.000 0.826 113 A HN 0.599 nan 8.150 nan 0.000 0.444 117 L N 0.305 121.498 121.223 -0.050 0.000 2.044 117 L HA -0.071 4.280 4.340 0.018 0.000 0.205 117 L C 2.290 179.167 176.870 0.013 0.000 1.075 117 L CA 1.942 56.755 54.840 -0.045 0.000 0.747 117 L CB -0.383 41.628 42.059 -0.079 0.000 0.903 117 L HN 0.543 nan 8.230 nan 0.000 0.435 118 D N 0.300 120.747 120.400 0.078 0.000 2.116 118 D HA -0.268 4.383 4.640 0.018 0.000 0.193 118 D C 2.290 178.701 176.300 0.186 0.000 0.998 118 D CA 1.478 55.613 54.000 0.225 0.000 0.836 118 D CB 0.006 40.919 40.800 0.187 0.000 0.951 118 D HN 0.070 nan 8.370 nan 0.000 0.449 119 R N -0.007 120.543 120.500 0.083 0.000 2.080 119 R HA -0.159 4.192 4.340 0.018 0.000 0.236 119 R C 2.178 178.492 176.300 0.024 0.000 1.137 119 R CA 1.724 57.856 56.100 0.054 0.000 0.943 119 R CB -0.486 29.827 30.300 0.023 0.000 0.846 119 R HN 0.198 nan 8.270 nan 0.000 0.431 120 A N 0.444 123.259 122.820 -0.009 0.000 1.902 120 A HA -0.065 4.265 4.320 0.018 0.000 0.217 120 A C 2.404 179.924 177.584 -0.108 0.000 1.181 120 A CA 1.715 53.724 52.037 -0.047 0.000 0.623 120 A CB -1.324 17.643 19.000 -0.054 0.000 0.818 120 A HN 0.629 nan 8.150 nan 0.000 0.443 121 G N -0.295 108.393 108.800 -0.187 0.000 2.514 121 G HA2 -0.342 3.629 3.960 0.018 0.000 0.217 121 G HA3 -0.342 3.629 3.960 0.018 0.000 0.217 121 G C 1.663 176.368 174.900 -0.325 0.000 1.198 121 G CA 1.320 46.112 45.100 -0.513 0.000 0.780 121 G HN 0.561 nan 8.290 nan 0.000 0.565 122 K N -0.375 120.011 120.400 -0.024 0.000 2.113 122 K HA -0.014 4.316 4.320 0.018 0.000 0.208 122 K C 1.254 177.861 176.600 0.012 0.000 1.047 122 K CA 0.376 56.718 56.287 0.093 0.000 0.928 122 K CB -0.265 32.322 32.500 0.144 0.000 0.716 122 K HN 0.287 nan 8.250 nan 0.000 0.446 126 P HA 0.045 nan 4.420 nan 0.000 0.242 126 P C 0.813 178.101 177.300 -0.020 0.000 1.197 126 P CA 0.957 64.048 63.100 -0.015 0.000 0.765 126 P CB 0.199 31.893 31.700 -0.009 0.000 0.936 127 L N -2.044 119.163 121.223 -0.027 0.000 2.624 127 L HA 0.323 4.674 4.340 0.018 0.000 0.222 127 L C 0.231 177.081 176.870 -0.033 0.000 1.046 127 L CA 0.381 55.204 54.840 -0.028 0.000 0.872 127 L CB 0.577 42.618 42.059 -0.029 0.000 1.190 127 L HN -0.177 nan 8.230 nan 0.000 0.487 128 D N -0.667 119.708 120.400 -0.042 0.000 2.296 128 D HA 0.139 4.789 4.640 0.018 0.000 0.224 128 D C 0.476 176.744 176.300 -0.053 0.000 1.324 128 D CA -0.118 53.855 54.000 -0.045 0.000 0.940 128 D CB 0.757 41.529 40.800 -0.047 0.000 1.492 128 D HN -0.051 nan 8.370 nan 0.000 0.531 129 L N 1.406 122.601 121.223 -0.046 0.000 2.079 129 L HA -0.156 4.194 4.340 0.018 0.000 0.210 129 L C 2.269 179.112 176.870 -0.045 0.000 1.081 129 L CA 1.120 55.933 54.840 -0.045 0.000 0.752 129 L CB -0.279 41.757 42.059 -0.038 0.000 0.896 129 L HN 0.271 nan 8.230 nan 0.000 0.433 130 S N -0.171 115.503 115.700 -0.044 0.000 2.359 130 S HA -0.184 4.297 4.470 0.018 0.000 0.224 130 S C 1.902 176.486 174.600 -0.026 0.000 1.035 130 S CA 1.268 59.445 58.200 -0.038 0.000 1.018 130 S CB -0.165 63.005 63.200 -0.051 0.000 0.876 130 S HN 0.403 nan 8.310 nan 0.000 0.448 131 K N 1.493 121.868 120.400 -0.042 0.000 2.097 131 K HA 0.061 4.392 4.320 0.018 0.000 0.205 131 K C 2.460 179.021 176.600 -0.065 0.000 1.050 131 K CA 1.040 57.311 56.287 -0.026 0.000 0.938 131 K CB -0.358 32.115 32.500 -0.046 0.000 0.718 131 K HN 0.344 nan 8.250 nan 0.000 0.442 132 A N 1.415 124.155 122.820 -0.133 0.000 1.908 132 A HA -0.134 4.196 4.320 0.018 0.000 0.218 132 A C 2.436 179.820 177.584 -0.333 0.000 1.181 132 A CA 1.451 53.307 52.037 -0.302 0.000 0.627 132 A CB -0.745 18.101 19.000 -0.257 0.000 0.818 132 A HN 0.064 nan 8.150 nan 0.000 0.445 133 V N -0.314 119.548 119.914 -0.087 0.000 2.343 133 V HA -0.298 3.832 4.120 0.018 0.000 0.247 133 V C 2.481 178.617 176.094 0.069 0.000 1.051 133 V CA 2.244 64.573 62.300 0.049 0.000 1.036 133 V CB -0.960 30.899 31.823 0.061 0.000 0.654 133 V HN 0.798 nan 8.190 nan 0.000 0.451 134 H N -0.446 118.588 119.070 -0.060 0.000 2.353 134 H HA -0.126 4.440 4.556 0.018 0.000 0.300 134 H C 2.308 177.605 175.328 -0.051 0.000 1.090 134 H CA 1.873 57.893 56.048 -0.047 0.000 1.327 134 H CB 0.101 29.826 29.762 -0.062 0.000 1.383 134 H HN 0.336 nan 8.280 nan 0.000 0.508 135 L N -0.030 121.082 121.223 -0.185 0.000 2.083 135 L HA -0.227 4.123 4.340 0.018 0.000 0.209 135 L C 2.505 179.318 176.870 -0.096 0.000 1.083 135 L CA 0.904 55.609 54.840 -0.225 0.000 0.752 135 L CB -0.529 41.385 42.059 -0.242 0.000 0.899 135 L HN 0.284 nan 8.230 nan 0.000 0.433 136 Y N 0.354 120.618 120.300 -0.060 0.000 2.224 136 Y HA -0.238 4.322 4.550 0.017 0.000 0.289 136 Y C 2.705 178.585 175.900 -0.034 0.000 1.146 136 Y CA 0.874 58.958 58.100 -0.027 0.000 1.182 136 Y CB -0.733 37.727 38.460 -0.000 0.000 0.983 136 Y HN 0.277 nan 8.280 nan 0.000 0.524 137 Q N -0.446 119.413 119.800 0.099 0.000 2.083 137 Q HA -0.196 4.155 4.340 0.018 0.000 0.198 137 Q C 2.213 178.187 176.000 -0.043 0.000 0.969 137 Q CA 1.331 57.151 55.803 0.028 0.000 0.838 137 Q CB -0.212 28.542 28.738 0.026 0.000 0.900 137 Q HN 0.559 nan 8.270 nan 0.000 0.436 138 Q N 0.143 119.853 119.800 -0.149 0.000 2.096 138 Q HA -0.186 4.165 4.340 0.018 0.000 0.204 138 Q C 2.155 178.094 176.000 -0.102 0.000 0.982 138 Q CA 1.390 57.092 55.803 -0.168 0.000 0.850 138 Q CB -0.235 28.343 28.738 -0.265 0.000 0.901 138 Q HN 0.389 nan 8.270 nan 0.000 0.422 139 A N 1.015 123.799 122.820 -0.060 0.000 1.902 139 A HA -0.145 4.185 4.320 0.018 0.000 0.217 139 A C 2.284 179.849 177.584 -0.031 0.000 1.181 139 A CA 1.647 53.636 52.037 -0.080 0.000 0.623 139 A CB -0.760 18.260 19.000 0.033 0.000 0.818 139 A HN 0.415 nan 8.150 nan 0.000 0.443 140 A N -0.185 122.682 122.820 0.078 0.000 1.898 140 A HA 0.185 4.515 4.320 0.018 0.000 0.216 140 A C 2.505 180.137 177.584 0.081 0.000 1.181 140 A CA 2.013 54.130 52.037 0.132 0.000 0.620 140 A CB -0.998 18.053 19.000 0.085 0.000 0.819 140 A HN 1.038 nan 8.150 nan 0.000 0.442 141 A N -0.460 122.370 122.820 0.016 0.000 1.877 141 A HA -0.025 4.306 4.320 0.018 0.000 0.216 141 A C 2.240 179.819 177.584 -0.008 0.000 1.186 141 A CA 1.857 53.894 52.037 -0.000 0.000 0.620 141 A CB -1.021 17.965 19.000 -0.023 0.000 0.822 141 A HN 0.393 nan 8.150 nan 0.000 0.443 142 V N -1.124 118.753 119.914 -0.060 0.000 2.287 142 V HA -0.256 3.874 4.120 0.018 0.000 0.248 142 V C 2.339 178.402 176.094 -0.052 0.000 1.053 142 V CA 2.170 64.407 62.300 -0.104 0.000 1.027 142 V CB -1.012 30.681 31.823 -0.216 0.000 0.646 142 V HN 0.527 nan 8.190 nan 0.000 0.447 143 F N 0.583 120.519 119.950 -0.024 0.000 2.126 143 F HA -0.174 4.363 4.527 0.017 0.000 0.299 143 F C 2.508 178.287 175.800 -0.035 0.000 1.096 143 F CA 1.873 59.854 58.000 -0.031 0.000 1.255 143 F CB -0.666 38.311 39.000 -0.038 0.000 0.997 143 F HN 0.243 nan 8.300 nan 0.000 0.479 144 E N 0.041 120.335 120.200 0.158 0.000 2.077 144 E HA -0.217 4.143 4.350 0.018 0.000 0.193 144 E C 2.029 178.656 176.600 0.045 0.000 0.989 144 E CA 1.465 57.905 56.400 0.067 0.000 0.800 144 E CB -0.061 29.660 29.700 0.034 0.000 0.746 144 E HN 0.240 nan 8.360 nan 0.000 0.452 145 N N 1.066 119.789 118.700 0.038 0.000 2.120 145 N HA -0.189 4.561 4.740 0.018 0.000 0.188 145 N C 1.229 176.756 175.510 0.028 0.000 1.024 145 N CA 1.590 54.653 53.050 0.022 0.000 0.852 145 N CB -0.267 38.225 38.487 0.009 0.000 1.003 145 N HN 0.502 nan 8.380 nan 0.000 0.424 146 E N 1.111 121.339 120.200 0.047 0.000 2.416 146 E HA 0.061 4.421 4.350 0.018 0.000 0.189 146 E C -0.642 175.990 176.600 0.052 0.000 1.091 146 E CA -0.062 56.368 56.400 0.051 0.000 0.889 146 E CB -0.404 29.334 29.700 0.063 0.000 1.015 146 E HN 0.162 nan 8.360 nan 0.000 0.479 147 E N 0.806 121.032 120.200 0.043 0.000 2.320 147 E HA -0.219 4.142 4.350 0.018 0.000 0.234 147 E C -0.841 175.765 176.600 0.010 0.000 1.183 147 E CA 0.250 56.662 56.400 0.019 0.000 0.713 147 E CB -0.909 28.794 29.700 0.005 0.000 1.226 147 E HN 0.399 nan 8.360 nan 0.000 0.382 148 R N 0.691 121.209 120.500 0.031 0.000 2.471 148 R HA 0.238 4.588 4.340 0.018 0.000 0.292 148 R C 1.053 177.288 176.300 -0.109 0.000 1.192 148 R CA -0.305 55.772 56.100 -0.038 0.000 1.257 148 R CB 0.493 30.782 30.300 -0.019 0.000 1.130 148 R HN 0.169 nan 8.270 nan 0.000 0.558 149 L N 1.246 122.401 121.223 -0.113 0.000 2.209 149 L HA -0.012 4.339 4.340 0.018 0.000 0.207 149 L C 2.390 179.136 176.870 -0.206 0.000 1.094 149 L CA 1.072 55.829 54.840 -0.139 0.000 0.790 149 L CB -0.084 41.901 42.059 -0.122 0.000 0.932 149 L HN 0.440 nan 8.230 nan 0.000 0.447 150 R N -0.451 119.932 120.500 -0.195 0.000 2.083 150 R HA -0.203 4.148 4.340 0.018 0.000 0.237 150 R C 2.308 178.461 176.300 -0.245 0.000 1.137 150 R CA 1.307 57.294 56.100 -0.188 0.000 0.951 150 R CB -0.309 29.911 30.300 -0.133 0.000 0.851 150 R HN 0.263 nan 8.270 nan 0.000 0.434 151 Q N 0.202 119.774 119.800 -0.380 0.000 2.084 151 Q HA -0.075 4.276 4.340 0.018 0.000 0.202 151 Q C 2.035 177.780 176.000 -0.425 0.000 0.978 151 Q CA 2.015 57.421 55.803 -0.663 0.000 0.844 151 Q CB -0.484 27.355 28.738 -1.498 0.000 0.898 151 Q HN 0.368 nan 8.270 nan 0.000 0.426 152 A N 0.348 123.032 122.820 -0.226 0.000 1.858 152 A HA -0.080 4.251 4.320 0.018 0.000 0.216 152 A C 2.267 179.805 177.584 -0.077 0.000 1.190 152 A CA 2.032 54.057 52.037 -0.020 0.000 0.617 152 A CB -1.129 17.878 19.000 0.012 0.000 0.827 152 A HN 0.374 nan 8.150 nan 0.000 0.443 153 A N -0.436 122.274 122.820 -0.184 0.000 1.917 153 A HA -0.268 4.062 4.320 0.018 0.000 0.219 153 A C 1.973 179.508 177.584 -0.082 0.000 1.182 153 A CA 2.165 54.057 52.037 -0.242 0.000 0.633 153 A CB -0.685 17.913 19.000 -0.670 0.000 0.819 153 A HN 0.658 nan 8.150 nan 0.000 0.448 154 E N -0.756 119.404 120.200 -0.067 0.000 2.058 154 E HA -0.172 4.188 4.350 0.018 0.000 0.194 154 E C 1.934 178.498 176.600 -0.060 0.000 0.997 154 E CA 1.130 57.516 56.400 -0.023 0.000 0.801 154 E CB -0.114 29.541 29.700 -0.074 0.000 0.746 154 E HN 0.452 nan 8.360 nan 0.000 0.450 155 L N 0.733 121.920 121.223 -0.060 0.000 2.056 155 L HA -0.168 4.183 4.340 0.018 0.000 0.207 155 L C 2.309 179.147 176.870 -0.055 0.000 1.078 155 L CA 1.110 55.903 54.840 -0.078 0.000 0.749 155 L CB -0.843 41.254 42.059 0.063 0.000 0.901 155 L HN 0.319 nan 8.230 nan 0.000 0.433 156 I N 0.039 120.607 120.570 -0.002 0.000 2.208 156 I HA -0.200 3.980 4.170 0.018 0.000 0.245 156 I C 2.685 178.825 176.117 0.039 0.000 1.097 156 I CA 1.450 62.766 61.300 0.025 0.000 1.363 156 I CB -1.897 36.115 38.000 0.019 0.000 1.051 156 I HN 0.214 nan 8.210 nan 0.000 0.413 157 G N 1.395 110.222 108.800 0.046 0.000 2.513 157 G HA2 -0.298 3.673 3.960 0.018 0.000 0.219 157 G HA3 -0.298 3.673 3.960 0.018 0.000 0.219 157 G C 1.804 176.712 174.900 0.014 0.000 1.160 157 G CA 0.853 45.999 45.100 0.077 0.000 0.767 157 G HN 0.389 nan 8.290 nan 0.000 0.571 158 K N 0.559 120.900 120.400 -0.099 0.000 2.057 158 K HA 0.046 4.376 4.320 0.018 0.000 0.207 158 K C 2.989 179.574 176.600 -0.024 0.000 1.049 158 K CA 1.026 57.198 56.287 -0.193 0.000 0.931 158 K CB -0.259 31.837 32.500 -0.673 0.000 0.714 158 K HN 0.291 nan 8.250 nan 0.000 0.440 159 A N 1.259 124.107 122.820 0.047 0.000 1.898 159 A HA -0.143 4.187 4.320 0.018 0.000 0.216 159 A C 2.273 179.907 177.584 0.084 0.000 1.181 159 A CA 1.722 53.838 52.037 0.132 0.000 0.620 159 A CB -0.551 18.532 19.000 0.139 0.000 0.819 159 A HN 0.164 nan 8.150 nan 0.000 0.442 160 S N -0.295 115.457 115.700 0.087 0.000 2.359 160 S HA -0.223 4.257 4.470 0.018 0.000 0.223 160 S C 2.094 176.747 174.600 0.089 0.000 1.039 160 S CA 1.835 60.111 58.200 0.127 0.000 1.042 160 S CB -0.329 62.994 63.200 0.205 0.000 0.915 160 S HN 0.634 nan 8.310 nan 0.000 0.439 161 R N 0.583 121.081 120.500 -0.002 0.000 2.096 161 R HA 0.060 4.410 4.340 0.018 0.000 0.235 161 R C 2.216 178.443 176.300 -0.121 0.000 1.127 161 R CA 1.043 57.022 56.100 -0.202 0.000 0.968 161 R CB -0.359 29.780 30.300 -0.268 0.000 0.861 161 R HN 0.359 nan 8.270 nan 0.000 0.440 162 L N 0.135 121.339 121.223 -0.033 0.000 2.179 162 L HA -0.081 4.270 4.340 0.018 0.000 0.208 162 L C 2.144 178.986 176.870 -0.046 0.000 1.096 162 L CA 0.772 55.601 54.840 -0.018 0.000 0.779 162 L CB -0.295 41.796 42.059 0.054 0.000 0.922 162 L HN 0.197 nan 8.230 nan 0.000 0.443 163 L N -0.879 120.325 121.223 -0.031 0.000 2.131 163 L HA -0.196 4.155 4.340 0.018 0.000 0.210 163 L C 2.492 179.264 176.870 -0.163 0.000 1.092 163 L CA 0.770 55.567 54.840 -0.073 0.000 0.759 163 L CB -0.446 41.599 42.059 -0.023 0.000 0.903 163 L HN 0.053 nan 8.230 nan 0.000 0.435 164 V N -0.301 119.552 119.914 -0.103 0.000 2.307 164 V HA -0.286 3.845 4.120 0.018 0.000 0.245 164 V C 2.661 178.649 176.094 -0.177 0.000 1.045 164 V CA 1.813 64.046 62.300 -0.112 0.000 1.024 164 V CB -0.552 31.301 31.823 0.049 0.000 0.651 164 V HN 0.435 nan 8.190 nan 0.000 0.449 165 R N -0.305 120.117 120.500 -0.129 0.000 2.105 165 R HA -0.206 4.144 4.340 0.018 0.000 0.239 165 R C 2.270 178.493 176.300 -0.129 0.000 1.135 165 R CA 1.739 57.776 56.100 -0.106 0.000 0.967 165 R CB -0.177 30.075 30.300 -0.080 0.000 0.861 165 R HN 0.572 nan 8.270 nan 0.000 0.442 166 Q N -0.027 119.678 119.800 -0.158 0.000 2.436 166 Q HA -0.093 4.258 4.340 0.018 0.000 0.209 166 Q C -0.063 175.783 176.000 -0.257 0.000 0.965 166 Q CA 0.633 56.338 55.803 -0.162 0.000 0.910 166 Q CB 0.377 29.034 28.738 -0.134 0.000 0.980 166 Q HN 0.368 nan 8.270 nan 0.000 0.491 167 Q N -0.312 119.209 119.800 -0.465 0.000 2.494 167 Q HA -0.195 4.155 4.340 0.018 0.000 0.272 167 Q C -0.858 174.605 176.000 -0.896 0.000 1.145 167 Q CA 0.636 55.881 55.803 -0.929 0.000 0.943 167 Q CB -1.293 27.231 28.738 -0.357 0.000 1.338 167 Q HN 0.237 nan 8.270 nan 0.000 0.492 168 K N 0.335 120.371 120.400 -0.606 0.000 2.265 168 K HA 0.172 4.503 4.320 0.018 0.000 0.242 168 K C 0.216 176.658 176.600 -0.264 0.000 1.137 168 K CA -0.328 55.768 56.287 -0.319 0.000 1.082 168 K CB 0.112 32.519 32.500 -0.155 0.000 1.731 168 K HN 0.100 nan 8.250 nan 0.000 0.392 169 F N 0.779 120.747 119.950 0.029 0.000 2.234 169 F HA -0.154 4.379 4.527 0.010 0.000 0.299 169 F C 1.656 177.477 175.800 0.035 0.000 1.087 169 F CA 0.913 58.935 58.000 0.036 0.000 1.340 169 F CB -0.086 38.944 39.000 0.050 0.000 1.031 169 F HN 0.378 nan 8.300 nan 0.000 0.500 170 D N 0.553 121.061 120.400 0.180 0.000 2.092 170 D HA -0.171 4.479 4.640 0.018 0.000 0.193 170 D C 2.092 178.437 176.300 0.076 0.000 0.994 170 D CA 1.490 55.556 54.000 0.110 0.000 0.828 170 D CB -0.517 40.330 40.800 0.078 0.000 0.963 170 D HN 0.366 nan 8.370 nan 0.000 0.450 171 E N 0.713 120.942 120.200 0.048 0.000 2.077 171 E HA -0.123 4.237 4.350 0.018 0.000 0.193 171 E C 2.163 178.793 176.600 0.050 0.000 0.989 171 E CA 0.911 57.332 56.400 0.035 0.000 0.800 171 E CB -0.098 29.608 29.700 0.011 0.000 0.746 171 E HN 0.184 nan 8.360 nan 0.000 0.452 172 A N 1.729 124.583 122.820 0.057 0.000 1.917 172 A HA -0.244 4.086 4.320 0.018 0.000 0.219 172 A C 2.420 180.068 177.584 0.108 0.000 1.182 172 A CA 2.068 54.162 52.037 0.095 0.000 0.633 172 A CB -0.788 18.292 19.000 0.132 0.000 0.819 172 A HN 0.318 nan 8.150 nan 0.000 0.448 173 A N -0.294 122.590 122.820 0.106 0.000 1.877 173 A HA 0.136 4.467 4.320 0.018 0.000 0.216 173 A C 2.563 180.177 177.584 0.049 0.000 1.186 173 A CA 2.363 54.444 52.037 0.074 0.000 0.620 173 A CB -1.180 17.861 19.000 0.069 0.000 0.822 173 A HN 1.180 nan 8.150 nan 0.000 0.443 174 A N -0.878 121.970 122.820 0.047 0.000 1.883 174 A HA -0.153 4.178 4.320 0.018 0.000 0.217 174 A C 2.503 180.110 177.584 0.038 0.000 1.186 174 A CA 2.349 54.407 52.037 0.035 0.000 0.624 174 A CB -1.089 17.930 19.000 0.033 0.000 0.822 174 A HN 0.564 nan 8.150 nan 0.000 0.444 175 S N -0.636 115.094 115.700 0.051 0.000 2.359 175 S HA -0.111 4.370 4.470 0.018 0.000 0.224 175 S C 1.908 176.545 174.600 0.060 0.000 1.035 175 S CA 1.557 59.791 58.200 0.057 0.000 1.018 175 S CB -0.461 62.782 63.200 0.072 0.000 0.876 175 S HN 0.482 nan 8.310 nan 0.000 0.448 176 L N 0.978 122.239 121.223 0.064 0.000 2.141 176 L HA -0.062 4.289 4.340 0.018 0.000 0.209 176 L C 2.795 179.683 176.870 0.030 0.000 1.094 176 L CA 1.197 56.067 54.840 0.051 0.000 0.763 176 L CB -0.450 41.624 42.059 0.026 0.000 0.908 176 L HN 0.339 nan 8.230 nan 0.000 0.437 177 Q N 0.705 120.516 119.800 0.019 0.000 2.084 177 Q HA -0.226 4.125 4.340 0.018 0.000 0.202 177 Q C 2.107 178.115 176.000 0.014 0.000 0.978 177 Q CA 1.702 57.509 55.803 0.006 0.000 0.844 177 Q CB -0.082 28.656 28.738 -0.000 0.000 0.898 177 Q HN 0.249 nan 8.270 nan 0.000 0.426 178 K N -0.026 120.385 120.400 0.018 0.000 2.002 178 K HA -0.185 4.146 4.320 0.018 0.000 0.209 178 K C 1.959 178.562 176.600 0.005 0.000 1.048 178 K CA 1.558 57.850 56.287 0.009 0.000 0.930 178 K CB -0.080 32.427 32.500 0.011 0.000 0.714 178 K HN 0.296 nan 8.250 nan 0.000 0.438 179 E N 0.499 120.719 120.200 0.033 0.000 2.048 179 E HA -0.283 4.077 4.350 0.018 0.000 0.202 179 E C 2.114 178.789 176.600 0.125 0.000 1.021 179 E CA 1.660 58.102 56.400 0.071 0.000 0.825 179 E CB -0.082 29.715 29.700 0.162 0.000 0.756 179 E HN 0.237 nan 8.360 nan 0.000 0.454 180 K N 0.784 121.256 120.400 0.119 0.000 2.063 180 K HA -0.087 4.243 4.320 0.018 0.000 0.208 180 K C 1.102 177.755 176.600 0.087 0.000 1.048 180 K CA 0.777 57.134 56.287 0.118 0.000 0.928 180 K CB 0.034 32.557 32.500 0.038 0.000 0.713 180 K HN -0.053 nan 8.250 nan 0.000 0.442 184 K N 1.364 121.858 120.400 0.155 0.000 2.025 184 K HA -0.070 4.260 4.320 0.018 0.000 0.207 184 K C 0.658 177.323 176.600 0.108 0.000 1.049 184 K CA 1.258 57.653 56.287 0.180 0.000 0.933 184 K CB 0.022 32.612 32.500 0.151 0.000 0.714 184 K HN 0.231 nan 8.250 nan 0.000 0.438 188 N N 1.080 119.546 118.700 -0.390 0.000 2.968 188 N HA 0.051 4.802 4.740 0.018 0.000 0.271 188 N C 0.237 175.589 175.510 -0.264 0.000 1.174 188 N CA 0.128 53.017 53.050 -0.268 0.000 1.096 188 N CB -0.011 38.452 38.487 -0.039 0.000 1.403 188 N HN 0.122 nan 8.380 nan 0.000 0.522 189 Y N 1.735 121.934 120.300 -0.167 0.000 2.145 189 Y HA -0.003 4.557 4.550 0.017 0.000 0.286 189 Y C -0.481 174.886 175.900 -0.889 0.000 1.145 189 Y CA 0.680 58.584 58.100 -0.325 0.000 1.148 189 Y CB -1.704 36.689 38.460 -0.111 0.000 0.981 189 Y HN 0.402 nan 8.280 nan 0.000 0.507 190 P HA -0.163 nan 4.420 nan 0.000 0.217 190 P C 1.415 178.408 177.300 -0.512 0.000 1.148 190 P CA 2.501 65.188 63.100 -0.689 0.000 0.834 190 P CB -0.135 31.403 31.700 -0.270 0.000 0.783 191 T N -2.346 111.952 114.554 -0.426 0.000 2.978 191 T HA -0.073 4.287 4.350 0.018 0.000 0.262 191 T C 1.834 176.323 174.700 -0.352 0.000 1.063 191 T CA 0.747 62.586 62.100 -0.436 0.000 1.140 191 T CB -1.124 67.308 68.868 -0.726 0.000 0.886 191 T HN 0.139 nan 8.240 nan 0.000 0.470 192 C N 1.154 120.302 119.300 -0.253 0.000 2.413 192 C HA -0.113 4.358 4.460 0.018 0.000 0.276 192 C C 2.410 177.441 174.990 0.068 0.000 1.236 192 C CA 0.359 59.351 59.018 -0.043 0.000 1.735 192 C CB -1.273 26.522 27.740 0.091 0.000 2.031 192 C HN 0.561 nan 8.230 nan 0.000 0.474 193 Y N 1.773 122.106 120.300 0.056 0.000 2.128 193 Y HA -0.164 4.397 4.550 0.017 0.000 0.284 193 Y C 2.423 178.354 175.900 0.053 0.000 1.154 193 Y CA 0.830 59.020 58.100 0.150 0.000 1.149 193 Y CB -1.295 37.297 38.460 0.220 0.000 0.976 193 Y HN 0.342 nan 8.280 nan 0.000 0.505 194 K N 0.476 120.948 120.400 0.121 0.000 2.103 194 K HA -0.143 4.187 4.320 0.018 0.000 0.207 194 K C 1.776 178.334 176.600 -0.070 0.000 1.048 194 K CA 0.980 57.274 56.287 0.011 0.000 0.930 194 K CB -0.262 32.212 32.500 -0.042 0.000 0.716 194 K HN 0.286 nan 8.250 nan 0.000 0.444 195 K N 0.780 121.133 120.400 -0.078 0.000 2.097 195 K HA -0.092 4.239 4.320 0.018 0.000 0.205 195 K C 2.306 178.838 176.600 -0.114 0.000 1.050 195 K CA 0.690 56.913 56.287 -0.106 0.000 0.938 195 K CB -0.998 31.478 32.500 -0.040 0.000 0.718 195 K HN 0.173 nan 8.250 nan 0.000 0.442 196 C N 1.110 120.368 119.300 -0.069 0.000 2.446 196 C HA 0.003 4.474 4.460 0.018 0.000 0.277 196 C C 2.663 177.611 174.990 -0.071 0.000 1.275 196 C CA 0.075 59.035 59.018 -0.097 0.000 1.727 196 C CB -0.949 26.697 27.740 -0.156 0.000 2.010 196 C HN 0.376 nan 8.230 nan 0.000 0.486 197 I N 1.505 122.059 120.570 -0.027 0.000 2.113 197 I HA -0.271 3.910 4.170 0.018 0.000 0.242 197 I C 2.833 178.873 176.117 -0.129 0.000 1.064 197 I CA 2.053 63.326 61.300 -0.045 0.000 1.320 197 I CB -0.715 37.274 38.000 -0.017 0.000 1.028 197 I HN 0.406 nan 8.210 nan 0.000 0.406 198 A N -0.180 122.483 122.820 -0.262 0.000 1.933 198 A HA -0.242 4.089 4.320 0.018 0.000 0.218 198 A C 2.248 179.690 177.584 -0.236 0.000 1.175 198 A CA 1.486 53.248 52.037 -0.459 0.000 0.628 198 A CB -0.570 17.828 19.000 -1.005 0.000 0.814 198 A HN 0.499 nan 8.150 nan 0.000 0.444 199 Q N -0.648 119.052 119.800 -0.167 0.000 2.084 199 Q HA -0.116 4.235 4.340 0.018 0.000 0.202 199 Q C 2.153 178.100 176.000 -0.088 0.000 0.978 199 Q CA 1.685 57.428 55.803 -0.101 0.000 0.844 199 Q CB -0.280 28.398 28.738 -0.100 0.000 0.898 199 Q HN 0.499 nan 8.270 nan 0.000 0.426 200 V N 1.055 120.909 119.914 -0.099 0.000 2.358 200 V HA -0.246 3.884 4.120 0.018 0.000 0.246 200 V C 2.202 178.247 176.094 -0.081 0.000 1.047 200 V CA 1.375 63.614 62.300 -0.102 0.000 1.035 200 V CB -0.479 31.287 31.823 -0.095 0.000 0.658 200 V HN 0.365 nan 8.190 nan 0.000 0.452 201 L N -0.468 120.726 121.223 -0.048 0.000 2.043 201 L HA -0.205 4.146 4.340 0.018 0.000 0.212 201 L C 2.463 179.339 176.870 0.009 0.000 1.075 201 L CA 1.323 56.164 54.840 0.001 0.000 0.752 201 L CB -0.691 41.389 42.059 0.035 0.000 0.891 201 L HN 0.219 nan 8.230 nan 0.000 0.432 202 V N -0.935 118.982 119.914 0.004 0.000 2.379 202 V HA -0.227 3.904 4.120 0.018 0.000 0.245 202 V C 2.519 178.582 176.094 -0.053 0.000 1.044 202 V CA 1.435 63.745 62.300 0.018 0.000 1.036 202 V CB -0.377 31.516 31.823 0.117 0.000 0.664 202 V HN 0.456 nan 8.190 nan 0.000 0.453 203 Q N -0.449 119.317 119.800 -0.057 0.000 2.123 203 Q HA -0.036 4.315 4.340 0.018 0.000 0.199 203 Q C 2.274 178.200 176.000 -0.124 0.000 0.966 203 Q CA 1.322 57.076 55.803 -0.082 0.000 0.845 203 Q CB -0.343 28.335 28.738 -0.100 0.000 0.907 203 Q HN 0.534 nan 8.270 nan 0.000 0.439 204 L N -0.045 121.083 121.223 -0.157 0.000 2.083 204 L HA -0.199 4.152 4.340 0.018 0.000 0.209 204 L C 2.566 179.371 176.870 -0.110 0.000 1.083 204 L CA 1.088 55.794 54.840 -0.223 0.000 0.752 204 L CB -0.570 41.338 42.059 -0.250 0.000 0.899 204 L HN 0.348 nan 8.230 nan 0.000 0.433 205 H N 0.930 119.884 119.070 -0.194 0.000 2.387 205 H HA -0.078 4.486 4.556 0.012 0.000 0.299 205 H C 2.067 177.204 175.328 -0.319 0.000 1.090 205 H CA 1.310 57.185 56.048 -0.289 0.000 1.332 205 H CB 0.267 29.712 29.762 -0.529 0.000 1.386 205 H HN 0.277 nan 8.280 nan 0.000 0.516 206 R N 0.178 120.573 120.500 -0.174 0.000 2.339 206 R HA 0.077 4.427 4.340 0.018 0.000 0.199 206 R C 1.159 177.439 176.300 -0.034 0.000 1.018 206 R CA 0.550 56.596 56.100 -0.090 0.000 1.036 206 R CB 0.169 30.451 30.300 -0.029 0.000 0.899 206 R HN 0.296 nan 8.270 nan 0.000 0.473 207 A N 1.772 124.572 122.820 -0.033 0.000 2.832 207 A HA -0.194 4.136 4.320 0.018 0.000 0.280 207 A C 0.095 177.715 177.584 0.060 0.000 1.464 207 A CA 1.134 53.205 52.037 0.057 0.000 0.804 207 A CB -1.599 17.445 19.000 0.074 0.000 1.020 207 A HN 0.420 nan 8.150 nan 0.000 0.563 208 D N -1.226 119.175 120.400 0.002 0.000 2.638 208 D HA 0.330 4.981 4.640 0.018 0.000 0.245 208 D C 0.720 177.008 176.300 -0.019 0.000 1.176 208 D CA -0.424 53.583 54.000 0.012 0.000 0.996 208 D CB -0.336 40.460 40.800 -0.006 0.000 1.012 208 D HN 0.499 nan 8.370 nan 0.000 0.515 209 Y N 2.264 122.510 120.300 -0.090 0.000 2.256 209 Y HA -0.250 4.310 4.550 0.016 0.000 0.288 209 Y C 1.638 177.489 175.900 -0.081 0.000 1.155 209 Y CA 1.550 59.565 58.100 -0.142 0.000 1.203 209 Y CB 0.093 38.539 38.460 -0.023 0.000 0.980 209 Y HN 0.171 nan 8.280 nan 0.000 0.530 210 V N 0.193 120.086 119.914 -0.035 0.000 2.307 210 V HA -0.308 3.822 4.120 0.018 0.000 0.245 210 V C 2.688 178.691 176.094 -0.151 0.000 1.045 210 V CA 1.815 64.061 62.300 -0.090 0.000 1.024 210 V CB -1.541 30.295 31.823 0.022 0.000 0.651 210 V HN 0.549 nan 8.190 nan 0.000 0.449 211 A N -0.008 122.748 122.820 -0.107 0.000 1.940 211 A HA -0.149 4.181 4.320 0.018 0.000 0.219 211 A C 2.424 179.914 177.584 -0.156 0.000 1.176 211 A CA 2.178 54.154 52.037 -0.102 0.000 0.631 211 A CB -0.798 18.164 19.000 -0.063 0.000 0.814 211 A HN 0.580 nan 8.150 nan 0.000 0.446 212 A N -0.672 122.016 122.820 -0.222 0.000 1.883 212 A HA -0.258 4.072 4.320 0.018 0.000 0.217 212 A C 2.232 179.641 177.584 -0.292 0.000 1.186 212 A CA 1.948 53.827 52.037 -0.264 0.000 0.624 212 A CB -0.652 18.142 19.000 -0.344 0.000 0.822 212 A HN 0.682 nan 8.150 nan 0.000 0.444 213 Q N -0.454 119.105 119.800 -0.401 0.000 2.119 213 Q HA -0.214 4.136 4.340 0.018 0.000 0.201 213 Q C 2.091 177.981 176.000 -0.182 0.000 0.972 213 Q CA 1.921 57.525 55.803 -0.331 0.000 0.847 213 Q CB -0.159 28.312 28.738 -0.445 0.000 0.903 213 Q HN 0.644 nan 8.270 nan 0.000 0.433 214 K N -0.182 120.124 120.400 -0.158 0.000 2.044 214 K HA -0.197 4.134 4.320 0.018 0.000 0.210 214 K C 2.041 178.565 176.600 -0.127 0.000 1.049 214 K CA 1.896 58.119 56.287 -0.107 0.000 0.927 214 K CB -0.272 32.176 32.500 -0.086 0.000 0.713 214 K HN 0.357 nan 8.250 nan 0.000 0.443 215 C N -0.246 118.963 119.300 -0.152 0.000 2.393 215 C HA -0.134 4.336 4.460 0.018 0.000 0.276 215 C C 2.564 177.395 174.990 -0.265 0.000 1.215 215 C CA 0.837 59.745 59.018 -0.182 0.000 1.743 215 C CB -0.852 26.788 27.740 -0.168 0.000 2.044 215 C HN 0.345 nan 8.230 nan 0.000 0.464 216 V N 0.940 120.700 119.914 -0.256 0.000 2.295 216 V HA -0.238 3.893 4.120 0.018 0.000 0.246 216 V C 2.722 178.518 176.094 -0.497 0.000 1.049 216 V CA 2.184 64.275 62.300 -0.348 0.000 1.024 216 V CB -0.814 30.895 31.823 -0.191 0.000 0.648 216 V HN 0.507 nan 8.190 nan 0.000 0.447 217 R N -0.002 120.384 120.500 -0.191 0.000 2.091 217 R HA -0.216 4.134 4.340 0.018 0.000 0.238 217 R C 2.280 178.578 176.300 -0.004 0.000 1.136 217 R CA 2.097 58.231 56.100 0.057 0.000 0.959 217 R CB -0.189 30.166 30.300 0.091 0.000 0.856 217 R HN 0.625 nan 8.270 nan 0.000 0.437 218 E N -0.455 119.671 120.200 -0.125 0.000 2.150 218 E HA -0.082 4.278 4.350 0.018 0.000 0.193 218 E C 1.855 178.330 176.600 -0.207 0.000 0.985 218 E CA 1.277 57.605 56.400 -0.120 0.000 0.814 218 E CB 0.143 29.772 29.700 -0.118 0.000 0.752 218 E HN 0.272 nan 8.360 nan 0.000 0.466 219 S N 0.170 115.606 115.700 -0.440 0.000 2.453 219 S HA -0.098 4.383 4.470 0.018 0.000 0.231 219 S C 1.319 175.606 174.600 -0.522 0.000 1.005 219 S CA 0.457 58.213 58.200 -0.740 0.000 0.949 219 S CB -0.184 62.090 63.200 -1.543 0.000 0.774 219 S HN 0.309 nan 8.310 nan 0.000 0.510 220 Y N 2.456 122.689 120.300 -0.111 0.000 2.315 220 Y HA -0.154 4.407 4.550 0.018 0.000 0.288 220 Y C 2.793 178.711 175.900 0.029 0.000 1.154 220 Y CA 0.924 59.089 58.100 0.108 0.000 1.229 220 Y CB -0.759 37.750 38.460 0.081 0.000 0.980 220 Y HN 0.365 nan 8.280 nan 0.000 0.540 221 S N -0.765 114.992 115.700 0.094 0.000 2.562 221 S HA 0.080 4.560 4.470 0.018 0.000 0.221 221 S C 0.553 175.138 174.600 -0.025 0.000 0.975 221 S CA -0.171 58.050 58.200 0.035 0.000 0.918 221 S CB -0.861 62.349 63.200 0.017 0.000 0.772 221 S HN 0.248 nan 8.310 nan 0.000 0.531 222 I N 3.448 123.988 120.570 -0.051 0.000 2.436 222 I HA 0.242 4.422 4.170 0.018 0.000 0.289 222 I C -2.443 173.605 176.117 -0.115 0.000 1.083 222 I CA -2.356 58.882 61.300 -0.103 0.000 1.372 222 I CB 0.345 38.326 38.000 -0.032 0.000 1.408 222 I HN -0.040 nan 8.210 nan 0.000 0.516 223 P HA -0.017 nan 4.420 nan 0.000 0.262 223 P C 0.905 178.170 177.300 -0.058 0.000 1.182 223 P CA 0.735 63.668 63.100 -0.278 0.000 0.761 223 P CB 0.546 31.956 31.700 -0.483 0.000 0.795 224 G N 2.442 111.265 108.800 0.038 0.000 2.184 224 G HA2 -0.379 3.592 3.960 0.018 0.000 0.264 224 G HA3 -0.379 3.592 3.960 0.018 0.000 0.264 224 G C 0.750 175.586 174.900 -0.106 0.000 0.975 224 G CA 0.302 45.460 45.100 0.096 0.000 0.642 224 G HN 0.517 nan 8.290 nan 0.000 0.536 225 F N 2.157 121.908 119.950 -0.332 0.000 2.113 225 F HA 0.079 4.616 4.527 0.017 0.000 0.297 225 F C 2.579 178.161 175.800 -0.364 0.000 1.103 225 F CA 2.310 59.894 58.000 -0.695 0.000 1.248 225 F CB -0.332 38.412 39.000 -0.426 0.000 0.999 225 F HN 0.155 nan 8.300 nan 0.000 0.475 226 S N 0.069 115.694 115.700 -0.125 0.000 2.374 226 S HA -0.163 4.318 4.470 0.018 0.000 0.227 226 S C 2.068 176.537 174.600 -0.219 0.000 1.037 226 S CA 1.341 59.498 58.200 -0.072 0.000 1.024 226 S CB -1.141 62.113 63.200 0.090 0.000 0.861 226 S HN 0.588 nan 8.310 nan 0.000 0.456 227 G N 1.137 109.816 108.800 -0.201 0.000 2.985 227 G HA2 0.176 4.147 3.960 0.018 0.000 0.209 227 G HA3 0.176 4.147 3.960 0.018 0.000 0.209 227 G C 0.419 175.196 174.900 -0.205 0.000 1.165 227 G CA 0.222 45.223 45.100 -0.164 0.000 0.776 227 G HN 0.566 nan 8.290 nan 0.000 0.541 228 S N -0.327 115.159 115.700 -0.357 0.000 2.617 228 S HA 0.265 4.745 4.470 0.018 0.000 0.269 228 S C 1.122 175.567 174.600 -0.258 0.000 1.292 228 S CA -0.416 57.600 58.200 -0.307 0.000 1.010 228 S CB 1.588 64.499 63.200 -0.482 0.000 0.944 228 S HN 0.129 nan 8.310 nan 0.000 0.536 229 E N 1.715 121.833 120.200 -0.138 0.000 2.118 229 E HA -0.190 4.170 4.350 0.018 0.000 0.195 229 E C 1.313 177.841 176.600 -0.120 0.000 0.992 229 E CA 1.779 58.120 56.400 -0.098 0.000 0.804 229 E CB -0.692 28.986 29.700 -0.037 0.000 0.741 229 E HN 0.808 nan 8.360 nan 0.000 0.458 230 D N 0.347 120.666 120.400 -0.134 0.000 2.123 230 D HA -0.153 4.497 4.640 0.018 0.000 0.196 230 D C 2.082 178.263 176.300 -0.199 0.000 0.992 230 D CA 1.354 55.303 54.000 -0.086 0.000 0.833 230 D CB -0.364 40.466 40.800 0.050 0.000 0.954 230 D HN 0.203 nan 8.370 nan 0.000 0.455 231 C N 0.649 119.622 119.300 -0.546 0.000 2.466 231 C HA 0.118 4.589 4.460 0.018 0.000 0.278 231 C C 2.846 177.666 174.990 -0.283 0.000 1.288 231 C CA 1.017 59.616 59.018 -0.699 0.000 1.722 231 C CB -1.149 25.780 27.740 -1.352 0.000 2.017 231 C HN 0.329 nan 8.230 nan 0.000 0.488 232 A N 0.695 123.381 122.820 -0.224 0.000 1.883 232 A HA 0.048 4.378 4.320 0.018 0.000 0.217 232 A C 2.512 180.060 177.584 -0.059 0.000 1.186 232 A CA 2.437 54.408 52.037 -0.110 0.000 0.624 232 A CB -1.288 17.656 19.000 -0.093 0.000 0.822 232 A HN 0.880 nan 8.150 nan 0.000 0.444 233 A N -0.396 122.391 122.820 -0.056 0.000 1.902 233 A HA -0.052 4.278 4.320 0.018 0.000 0.217 233 A C 2.163 179.748 177.584 0.002 0.000 1.181 233 A CA 1.557 53.585 52.037 -0.015 0.000 0.623 233 A CB -0.601 18.396 19.000 -0.005 0.000 0.818 233 A HN 0.483 nan 8.150 nan 0.000 0.443 234 L N -0.974 120.246 121.223 -0.005 0.000 2.156 234 L HA -0.150 4.200 4.340 0.018 0.000 0.208 234 L C 2.500 179.384 176.870 0.024 0.000 1.095 234 L CA 1.265 56.115 54.840 0.016 0.000 0.770 234 L CB -0.500 41.580 42.059 0.036 0.000 0.914 234 L HN 0.479 nan 8.230 nan 0.000 0.439 235 E N 0.030 120.243 120.200 0.022 0.000 2.107 235 E HA -0.193 4.167 4.350 0.018 0.000 0.191 235 E C 1.612 178.246 176.600 0.057 0.000 0.982 235 E CA 1.039 57.469 56.400 0.051 0.000 0.809 235 E CB 0.038 29.772 29.700 0.057 0.000 0.756 235 E HN 0.409 nan 8.360 nan 0.000 0.459 236 D N 0.613 121.037 120.400 0.040 0.000 2.178 236 D HA -0.144 4.506 4.640 0.018 0.000 0.201 236 D C 1.824 178.165 176.300 0.069 0.000 0.980 236 D CA 0.577 54.605 54.000 0.047 0.000 0.842 236 D CB -0.073 40.746 40.800 0.031 0.000 0.948 236 D HN 0.064 nan 8.370 nan 0.000 0.472 237 L N 0.311 121.576 121.223 0.069 0.000 2.023 237 L HA -0.033 4.318 4.340 0.018 0.000 0.205 237 L C 2.135 179.094 176.870 0.147 0.000 1.073 237 L CA 1.301 56.196 54.840 0.093 0.000 0.745 237 L CB -0.610 41.488 42.059 0.065 0.000 0.900 237 L HN -0.004 nan 8.230 nan 0.000 0.435 238 L N -0.716 120.586 121.223 0.133 0.000 1.989 238 L HA -0.286 4.065 4.340 0.018 0.000 0.211 238 L C 2.689 179.732 176.870 0.289 0.000 1.071 238 L CA 1.921 56.899 54.840 0.230 0.000 0.749 238 L CB -0.831 41.303 42.059 0.125 0.000 0.890 238 L HN 0.475 nan 8.230 nan 0.000 0.431 239 Q N 0.123 120.033 119.800 0.182 0.000 2.077 239 Q HA -0.284 4.066 4.340 0.018 0.000 0.206 239 Q C 2.257 178.328 176.000 0.118 0.000 0.989 239 Q CA 2.170 58.056 55.803 0.139 0.000 0.853 239 Q CB -0.124 28.668 28.738 0.090 0.000 0.907 239 Q HN 0.540 nan 8.270 nan 0.000 0.418 240 A N -0.243 122.648 122.820 0.118 0.000 1.902 240 A HA -0.213 4.118 4.320 0.018 0.000 0.217 240 A C 1.875 179.518 177.584 0.099 0.000 1.181 240 A CA 1.424 53.514 52.037 0.088 0.000 0.623 240 A CB -1.003 18.047 19.000 0.083 0.000 0.818 240 A HN 0.679 nan 8.150 nan 0.000 0.443 241 Y N 0.536 120.860 120.300 0.041 0.000 2.242 241 Y HA -0.164 4.396 4.550 0.015 0.000 0.291 241 Y C 2.062 177.912 175.900 -0.083 0.000 1.137 241 Y CA 1.910 60.021 58.100 0.018 0.000 1.181 241 Y CB -0.283 38.244 38.460 0.111 0.000 0.989 241 Y HN 0.480 nan 8.280 nan 0.000 0.527 242 D N -0.223 120.240 120.400 0.105 0.000 2.084 242 D HA -0.180 4.470 4.640 0.018 0.000 0.196 242 D C 1.614 177.850 176.300 -0.106 0.000 0.985 242 D CA 1.760 55.686 54.000 -0.123 0.000 0.826 242 D CB -0.099 40.667 40.800 -0.057 0.000 0.978 242 D HN 0.474 nan 8.370 nan 0.000 0.456 243 E N -0.222 119.953 120.200 -0.042 0.000 2.516 243 E HA -0.046 4.314 4.350 0.018 0.000 0.199 243 E C 0.047 176.605 176.600 -0.071 0.000 1.069 243 E CA 0.098 56.470 56.400 -0.046 0.000 0.876 243 E CB 0.061 29.753 29.700 -0.014 0.000 0.843 243 E HN 0.353 nan 8.360 nan 0.000 0.530 244 Q N 0.891 120.624 119.800 -0.111 0.000 2.475 244 Q HA -0.190 4.160 4.340 0.018 0.000 0.280 244 Q C -0.571 175.379 176.000 -0.085 0.000 1.234 244 Q CA 0.514 56.233 55.803 -0.140 0.000 0.873 244 Q CB -1.322 27.326 28.738 -0.148 0.000 1.256 244 Q HN 0.206 nan 8.270 nan 0.000 0.475 245 D N 0.743 121.113 120.400 -0.050 0.000 2.468 245 D HA 0.082 4.733 4.640 0.018 0.000 0.218 245 D C 0.883 177.171 176.300 -0.020 0.000 1.155 245 D CA 0.098 54.082 54.000 -0.027 0.000 0.924 245 D CB 0.634 41.430 40.800 -0.007 0.000 1.029 245 D HN 0.297 nan 8.370 nan 0.000 0.515 246 E N 2.751 122.934 120.200 -0.029 0.000 2.051 246 E HA -0.235 4.125 4.350 0.018 0.000 0.192 246 E C 1.337 177.936 176.600 -0.003 0.000 0.991 246 E CA 0.893 57.280 56.400 -0.021 0.000 0.799 246 E CB 0.251 29.935 29.700 -0.027 0.000 0.748 246 E HN 0.669 nan 8.360 nan 0.000 0.449 247 E N 0.146 120.345 120.200 -0.002 0.000 2.070 247 E HA -0.267 4.094 4.350 0.018 0.000 0.197 247 E C 2.223 178.831 176.600 0.013 0.000 1.004 247 E CA 1.347 57.749 56.400 0.005 0.000 0.805 247 E CB 0.034 29.736 29.700 0.002 0.000 0.744 247 E HN 0.243 nan 8.360 nan 0.000 0.451 248 Q N 0.142 119.951 119.800 0.015 0.000 2.123 248 Q HA -0.127 4.223 4.340 0.018 0.000 0.199 248 Q C 2.451 178.472 176.000 0.036 0.000 0.966 248 Q CA 0.959 56.776 55.803 0.024 0.000 0.845 248 Q CB -0.041 28.712 28.738 0.025 0.000 0.907 248 Q HN 0.398 nan 8.270 nan 0.000 0.439 249 L N 0.321 121.567 121.223 0.039 0.000 2.056 249 L HA -0.171 4.180 4.340 0.018 0.000 0.207 249 L C 2.180 179.081 176.870 0.052 0.000 1.078 249 L CA 0.952 55.828 54.840 0.059 0.000 0.749 249 L CB -0.180 41.917 42.059 0.064 0.000 0.901 249 L HN 0.170 nan 8.230 nan 0.000 0.433 250 L N -0.648 120.597 121.223 0.037 0.000 1.994 250 L HA -0.226 4.124 4.340 0.018 0.000 0.208 250 L C 2.847 179.738 176.870 0.035 0.000 1.071 250 L CA 1.395 56.255 54.840 0.034 0.000 0.745 250 L CB -0.714 41.359 42.059 0.023 0.000 0.892 250 L HN 0.286 nan 8.230 nan 0.000 0.431 251 R N 0.102 120.620 120.500 0.031 0.000 2.112 251 R HA -0.200 4.151 4.340 0.018 0.000 0.242 251 R C 2.194 178.516 176.300 0.037 0.000 1.137 251 R CA 2.123 58.242 56.100 0.031 0.000 0.944 251 R CB -0.365 29.950 30.300 0.026 0.000 0.857 251 R HN 0.192 nan 8.270 nan 0.000 0.435 252 V N -0.038 119.901 119.914 0.041 0.000 2.358 252 V HA -0.286 3.845 4.120 0.018 0.000 0.246 252 V C 2.373 178.497 176.094 0.050 0.000 1.047 252 V CA 1.641 63.968 62.300 0.044 0.000 1.035 252 V CB -0.467 31.384 31.823 0.048 0.000 0.658 252 V HN 0.517 nan 8.190 nan 0.000 0.452 253 C N -0.240 119.092 119.300 0.054 0.000 2.443 253 C HA -0.045 4.425 4.460 0.018 0.000 0.290 253 C C 2.345 177.365 174.990 0.051 0.000 1.476 253 C CA 0.828 59.881 59.018 0.058 0.000 1.772 253 C CB -1.585 26.194 27.740 0.065 0.000 1.714 253 C HN 0.490 nan 8.230 nan 0.000 0.562 254 R N 0.202 120.729 120.500 0.046 0.000 2.535 254 R HA 0.075 4.425 4.340 0.018 0.000 0.323 254 R C 0.653 176.982 176.300 0.049 0.000 0.979 254 R CA -0.062 56.062 56.100 0.040 0.000 1.120 254 R CB 0.341 30.660 30.300 0.032 0.000 1.306 254 R HN 0.503 nan 8.270 nan 0.000 0.540 255 S N 0.195 115.930 115.700 0.057 0.000 2.580 255 S HA 0.218 4.698 4.470 0.018 0.000 0.274 255 S C -1.859 172.804 174.600 0.106 0.000 1.329 255 S CA -1.205 57.037 58.200 0.069 0.000 1.036 255 S CB 1.418 64.652 63.200 0.056 0.000 0.919 255 S HN -0.202 nan 8.310 nan 0.000 0.515 256 P HA -0.123 nan 4.420 nan 0.000 0.216 256 P C 1.543 178.990 177.300 0.244 0.000 1.150 256 P CA 0.926 64.188 63.100 0.271 0.000 0.843 256 P CB -0.025 31.780 31.700 0.176 0.000 0.787 257 L N -1.352 119.948 121.223 0.128 0.000 2.081 257 L HA -0.182 4.169 4.340 0.018 0.000 0.212 257 L C 2.068 179.009 176.870 0.119 0.000 1.080 257 L CA 1.525 56.425 54.840 0.101 0.000 0.754 257 L CB -0.405 41.690 42.059 0.061 0.000 0.893 257 L HN -0.072 nan 8.230 nan 0.000 0.433 258 V N -1.669 118.313 119.914 0.112 0.000 2.672 258 V HA -0.132 3.999 4.120 0.018 0.000 0.242 258 V C 2.453 178.606 176.094 0.098 0.000 1.059 258 V CA 1.575 63.932 62.300 0.096 0.000 1.081 258 V CB -0.060 31.807 31.823 0.074 0.000 0.752 258 V HN 0.589 nan 8.190 nan 0.000 0.472 259 T N -2.489 112.118 114.554 0.087 0.000 3.055 259 T HA -0.000 4.360 4.350 0.018 0.000 0.265 259 T C 0.720 175.364 174.700 -0.094 0.000 1.111 259 T CA 0.603 62.697 62.100 -0.010 0.000 1.118 259 T CB -0.342 68.485 68.868 -0.068 0.000 0.909 259 T HN 0.332 nan 8.240 nan 0.000 0.501 263 N N 0.552 119.219 118.700 -0.055 0.000 2.036 263 N HA -0.208 4.543 4.740 0.018 0.000 0.199 263 N C 0.832 176.286 175.510 -0.092 0.000 1.036 263 N CA 1.238 54.250 53.050 -0.063 0.000 0.870 263 N CB 0.092 38.543 38.487 -0.060 0.000 1.055 263 N HN 0.455 nan 8.380 nan 0.000 0.436 264 D N 0.119 120.401 120.400 -0.196 0.000 2.158 264 D HA -0.174 4.477 4.640 0.018 0.000 0.197 264 D C 1.637 177.843 176.300 -0.158 0.000 0.995 264 D CA 1.354 55.215 54.000 -0.233 0.000 0.846 264 D CB -0.229 40.350 40.800 -0.368 0.000 0.941 264 D HN 0.443 nan 8.370 nan 0.000 0.456 265 Y N 0.953 121.267 120.300 0.022 0.000 2.286 265 Y HA 0.109 4.669 4.550 0.017 0.000 0.293 265 Y C 2.533 178.449 175.900 0.027 0.000 1.124 265 Y CA 0.192 58.310 58.100 0.030 0.000 1.178 265 Y CB -0.865 37.614 38.460 0.032 0.000 1.010 265 Y HN -0.094 nan 8.280 nan 0.000 0.536 266 A N 0.520 123.427 122.820 0.146 0.000 1.902 266 A HA -0.207 4.124 4.320 0.018 0.000 0.217 266 A C 2.180 179.802 177.584 0.063 0.000 1.181 266 A CA 1.837 53.924 52.037 0.085 0.000 0.623 266 A CB -0.542 18.475 19.000 0.029 0.000 0.818 266 A HN 0.382 nan 8.150 nan 0.000 0.443 267 K N -0.904 119.522 120.400 0.044 0.000 2.057 267 K HA -0.094 4.236 4.320 0.018 0.000 0.207 267 K C 1.836 178.479 176.600 0.071 0.000 1.049 267 K CA 1.319 57.631 56.287 0.042 0.000 0.931 267 K CB -0.355 32.156 32.500 0.018 0.000 0.714 267 K HN 0.335 nan 8.250 nan 0.000 0.440 268 L N 0.816 122.089 121.223 0.083 0.000 2.127 268 L HA -0.174 4.176 4.340 0.018 0.000 0.211 268 L C 2.099 179.056 176.870 0.144 0.000 1.089 268 L CA 1.717 56.610 54.840 0.089 0.000 0.757 268 L CB -0.548 41.576 42.059 0.109 0.000 0.899 268 L HN 0.170 nan 8.230 nan 0.000 0.434 269 A N -0.956 121.940 122.820 0.126 0.000 1.929 269 A HA -0.091 4.240 4.320 0.018 0.000 0.216 269 A C 2.100 179.744 177.584 0.101 0.000 1.176 269 A CA 1.249 53.355 52.037 0.115 0.000 0.628 269 A CB -0.567 18.490 19.000 0.096 0.000 0.816 269 A HN 0.334 nan 8.150 nan 0.000 0.444 270 I N 1.331 121.952 120.570 0.085 0.000 2.264 270 I HA -0.197 3.984 4.170 0.018 0.000 0.248 270 I C 2.451 178.617 176.117 0.081 0.000 1.111 270 I CA 2.157 63.498 61.300 0.068 0.000 1.382 270 I CB -1.238 36.792 38.000 0.050 0.000 1.060 270 I HN 0.503 nan 8.210 nan 0.000 0.418 271 S N -0.256 115.515 115.700 0.118 0.000 2.593 271 S HA 0.076 4.557 4.470 0.018 0.000 0.217 271 S C 0.738 175.409 174.600 0.119 0.000 0.966 271 S CA -0.336 57.945 58.200 0.135 0.000 0.914 271 S CB -0.392 62.930 63.200 0.204 0.000 0.776 271 S HN 0.164 nan 8.310 nan 0.000 0.523 272 L N 2.679 123.971 121.223 0.116 0.000 2.416 272 L HA 0.419 4.770 4.340 0.018 0.000 0.272 272 L C -0.233 176.662 176.870 0.042 0.000 1.161 272 L CA 0.616 55.501 54.840 0.074 0.000 0.845 272 L CB 0.496 42.625 42.059 0.116 0.000 1.119 272 L HN 0.169 nan 8.230 nan 0.000 0.464 273 K N 3.058 123.462 120.400 0.008 0.000 2.426 273 K HA 0.449 4.779 4.320 0.018 0.000 0.251 273 K C -1.239 175.329 176.600 -0.054 0.000 0.941 273 K CA -1.065 55.213 56.287 -0.015 0.000 0.808 273 K CB 2.264 34.743 32.500 -0.036 0.000 1.265 273 K HN 0.362 nan 8.250 nan 0.000 0.432 274 V N 4.219 124.073 119.914 -0.100 0.000 2.726 274 V HA -0.014 4.116 4.120 0.018 0.000 0.304 274 V C -1.693 174.234 176.094 -0.278 0.000 1.115 274 V CA -0.661 61.495 62.300 -0.240 0.000 1.264 274 V CB -0.140 31.584 31.823 -0.166 0.000 0.867 274 V HN 0.681 nan 8.190 nan 0.000 0.498 275 P HA 0.000 nan 4.420 nan 0.000 0.216 275 P CA 0.000 62.917 63.100 -0.305 0.000 0.800 275 P CB 0.000 31.463 31.700 -0.394 0.000 0.726