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 2avf_1_C DATA FIRST_RESID 10 DATA SEQUENCE STLPRVKVDL VKPPFVHAHD QVAKTGPRVV EFTMTIEEKK LVIDREGTEI DATA SEQUENCE HAMTFNGSVP GPLMVVHEND YVELRLINPD TNTLLHNIDF HAATGALGGG DATA SEQUENCE ALTQVNPGEE TTLRFKATKP GVFVYHCAPE GMVPWHVTSG MNGAIMVLPR DATA SEQUENCE DGLKDEKGQP LTYDKIYYVG EQDFYVPKDE AGNYKKYETP GEAYEDAVKA DATA SEQUENCE MRTLTPTHIV FNGAVGALTG DHALTAAVGE RVLVVHSQAN RDTRPHLIGG DATA SEQUENCE HGDYVWATGK FRNPPDLDQE TWLIPGGTAG AAFYTFRQPG VYAYVNHNLI DATA SEQUENCE EAFELGAAGH FKVTGE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.537 174.600 -0.106 0.000 1.055 10 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 10 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 11 T N 1.667 116.155 114.554 -0.111 0.000 2.904 11 T HA 0.340 4.689 4.350 -0.002 0.000 0.267 11 T C 0.764 175.417 174.700 -0.079 0.000 1.059 11 T CA 0.270 62.321 62.100 -0.082 0.000 1.137 11 T CB -0.593 68.233 68.868 -0.071 0.000 0.879 11 T HN 0.450 nan 8.240 nan 0.000 0.467 12 L N 2.363 123.521 121.223 -0.107 0.000 2.426 12 L HA 0.360 4.698 4.340 -0.002 0.000 0.271 12 L C -2.128 174.700 176.870 -0.070 0.000 1.169 12 L CA -2.178 52.613 54.840 -0.082 0.000 0.836 12 L CB -0.061 41.938 42.059 -0.100 0.000 1.112 12 L HN 0.009 nan 8.230 nan 0.000 0.465 13 P HA 0.238 nan 4.420 nan 0.000 0.272 13 P C -0.972 176.297 177.300 -0.052 0.000 1.230 13 P CA -0.308 62.764 63.100 -0.045 0.000 0.788 13 P CB 0.594 32.274 31.700 -0.034 0.000 0.949 14 R N 0.301 120.767 120.500 -0.057 0.000 2.803 14 R HA 0.782 5.121 4.340 -0.002 0.000 0.276 14 R C -1.360 174.896 176.300 -0.073 0.000 0.978 14 R CA -1.102 54.956 56.100 -0.070 0.000 0.939 14 R CB 2.305 32.559 30.300 -0.076 0.000 1.179 14 R HN 0.283 nan 8.270 nan 0.000 0.472 15 V N 1.676 121.532 119.914 -0.097 0.000 2.777 15 V HA 0.357 4.475 4.120 -0.002 0.000 0.306 15 V C -1.241 174.749 176.094 -0.174 0.000 1.112 15 V CA -0.766 61.470 62.300 -0.108 0.000 0.917 15 V CB 2.114 33.888 31.823 -0.082 0.000 1.018 15 V HN 0.661 nan 8.190 nan 0.000 0.426 16 K N 4.267 124.571 120.400 -0.161 0.000 2.138 16 K HA 0.753 5.071 4.320 -0.002 0.000 0.263 16 K C -1.430 175.027 176.600 -0.239 0.000 0.965 16 K CA -0.451 55.710 56.287 -0.211 0.000 0.868 16 K CB 1.875 34.292 32.500 -0.138 0.000 1.083 16 K HN 0.701 nan 8.250 nan 0.000 0.443 17 V N 3.193 122.884 119.914 -0.371 0.000 2.656 17 V HA 0.388 4.506 4.120 -0.002 0.000 0.307 17 V C -1.551 174.394 176.094 -0.248 0.000 1.051 17 V CA -0.703 61.379 62.300 -0.363 0.000 0.893 17 V CB 1.965 33.400 31.823 -0.647 0.000 0.999 17 V HN 0.786 nan 8.190 nan 0.000 0.426 18 D N 6.492 126.819 120.400 -0.123 0.000 2.373 18 D HA 0.374 5.013 4.640 -0.002 0.000 0.227 18 D C 0.136 176.463 176.300 0.046 0.000 1.091 18 D CA 0.059 54.047 54.000 -0.019 0.000 0.840 18 D CB 1.683 42.491 40.800 0.014 0.000 1.060 18 D HN 0.546 nan 8.370 nan 0.000 0.502 19 L N 1.699 122.983 121.223 0.101 0.000 2.483 19 L HA 0.099 4.437 4.340 -0.002 0.000 0.276 19 L C 0.732 177.723 176.870 0.202 0.000 1.213 19 L CA -0.074 54.884 54.840 0.196 0.000 0.843 19 L CB 0.427 42.610 42.059 0.206 0.000 1.107 19 L HN 0.167 nan 8.230 nan 0.000 0.487 20 V N 0.041 120.111 119.914 0.261 0.000 2.960 20 V HA 0.481 4.599 4.120 -0.002 0.000 0.315 20 V C -0.302 175.943 176.094 0.252 0.000 1.087 20 V CA -1.233 61.207 62.300 0.234 0.000 0.982 20 V CB 1.747 33.719 31.823 0.249 0.000 1.039 20 V HN 0.715 nan 8.190 nan 0.000 0.437 21 K N 2.748 123.291 120.400 0.238 0.000 2.322 21 K HA 0.430 4.748 4.320 -0.002 0.000 0.283 21 K C -2.444 174.325 176.600 0.282 0.000 1.042 21 K CA -1.464 54.962 56.287 0.231 0.000 0.958 21 K CB 0.896 33.510 32.500 0.190 0.000 0.984 21 K HN 0.594 nan 8.250 nan 0.000 0.473 22 P HA -0.016 nan 4.420 nan 0.000 0.270 22 P C -2.228 175.045 177.300 -0.045 0.000 1.223 22 P CA -1.016 62.141 63.100 0.095 0.000 0.785 22 P CB 0.257 31.970 31.700 0.022 0.000 0.923 23 P HA 0.005 nan 4.420 nan 0.000 0.247 23 P C -0.310 176.881 177.300 -0.181 0.000 1.225 23 P CA 0.521 63.439 63.100 -0.303 0.000 0.768 23 P CB -0.033 31.388 31.700 -0.466 0.000 1.020 24 F N 0.075 120.145 119.950 0.199 0.000 2.378 24 F HA 0.259 4.784 4.527 -0.002 0.000 0.319 24 F C 1.142 177.038 175.800 0.160 0.000 1.155 24 F CA -0.575 57.537 58.000 0.187 0.000 1.157 24 F CB 0.332 39.429 39.000 0.161 0.000 1.252 24 F HN -0.349 nan 8.300 nan 0.000 0.550 25 V N 0.485 120.587 119.914 0.313 0.000 2.735 25 V HA 0.234 4.352 4.120 -0.002 0.000 0.310 25 V C -0.057 176.155 176.094 0.196 0.000 1.061 25 V CA -1.129 61.278 62.300 0.178 0.000 0.913 25 V CB 1.563 33.427 31.823 0.069 0.000 1.005 25 V HN 0.820 nan 8.190 nan 0.000 0.428 26 H N 2.612 121.825 119.070 0.239 0.000 2.822 26 H HA 0.496 5.051 4.556 -0.002 0.000 0.373 26 H C 0.238 175.737 175.328 0.284 0.000 1.223 26 H CA 0.023 56.205 56.048 0.224 0.000 1.436 26 H CB 0.857 30.745 29.762 0.210 0.000 1.439 26 H HN 0.795 nan 8.280 nan 0.000 0.618 27 A N 2.152 125.186 122.820 0.358 0.000 2.498 27 A HA 0.296 4.614 4.320 -0.002 0.000 0.239 27 A C -0.241 177.560 177.584 0.362 0.000 1.068 27 A CA 0.650 52.830 52.037 0.239 0.000 0.766 27 A CB -0.689 18.400 19.000 0.148 0.000 1.003 27 A HN 1.058 nan 8.150 nan 0.000 0.497 28 H N -1.308 117.835 119.070 0.122 0.000 2.950 28 H HA 0.598 5.152 4.556 -0.002 0.000 0.307 28 H C -1.941 173.452 175.328 0.108 0.000 1.403 28 H CA -1.040 55.089 56.048 0.134 0.000 1.145 28 H CB 0.742 30.561 29.762 0.095 0.000 1.844 28 H HN 0.373 nan 8.280 nan 0.000 0.515 29 D N 1.149 121.690 120.400 0.234 0.000 2.256 29 D HA 0.126 4.764 4.640 -0.002 0.000 0.240 29 D C 0.507 176.978 176.300 0.284 0.000 1.062 29 D CA -0.397 53.688 54.000 0.141 0.000 0.832 29 D CB 2.248 43.117 40.800 0.115 0.000 1.135 29 D HN 0.662 nan 8.370 nan 0.000 0.484 30 Q N 0.400 120.251 119.800 0.085 0.000 2.020 30 Q HA -0.026 4.313 4.340 -0.002 0.000 0.202 30 Q C 0.410 176.512 176.000 0.170 0.000 0.982 30 Q CA 0.844 56.695 55.803 0.080 0.000 0.838 30 Q CB 0.272 28.871 28.738 -0.231 0.000 0.899 30 Q HN 0.256 nan 8.270 nan 0.000 0.423 31 V N 1.771 121.714 119.914 0.049 0.000 2.385 31 V HA 0.278 4.397 4.120 -0.002 0.000 0.269 31 V C -0.168 175.877 176.094 -0.080 0.000 1.043 31 V CA -0.649 61.650 62.300 -0.002 0.000 0.906 31 V CB 0.647 32.441 31.823 -0.048 0.000 0.995 31 V HN 0.272 nan 8.190 nan 0.000 0.467 32 A N 5.317 127.964 122.820 -0.289 0.000 2.584 32 A HA 0.094 4.413 4.320 -0.002 0.000 0.239 32 A C 1.132 178.571 177.584 -0.242 0.000 1.043 32 A CA 0.381 52.074 52.037 -0.573 0.000 0.756 32 A CB -0.025 18.548 19.000 -0.711 0.000 0.963 32 A HN 0.934 nan 8.150 nan 0.000 0.511 33 K N 0.604 120.898 120.400 -0.177 0.000 2.367 33 K HA 0.077 4.396 4.320 -0.002 0.000 0.194 33 K C 0.688 177.239 176.600 -0.083 0.000 1.027 33 K CA 1.078 57.307 56.287 -0.097 0.000 1.075 33 K CB 0.229 32.693 32.500 -0.060 0.000 0.845 33 K HN 0.941 nan 8.250 nan 0.000 0.529 34 T N -3.394 111.100 114.554 -0.100 0.000 2.669 34 T HA 0.569 4.918 4.350 -0.002 0.000 0.283 34 T C 0.492 175.149 174.700 -0.073 0.000 1.019 34 T CA -0.864 61.195 62.100 -0.068 0.000 1.039 34 T CB 1.449 70.289 68.868 -0.047 0.000 1.374 34 T HN 0.021 nan 8.240 nan 0.000 0.523 35 G N 0.021 108.796 108.800 -0.043 0.000 2.532 35 G HA2 0.631 4.590 3.960 -0.002 0.000 0.291 35 G HA3 0.631 4.590 3.960 -0.002 0.000 0.291 35 G C -2.664 172.230 174.900 -0.009 0.000 1.349 35 G CA -1.731 43.353 45.100 -0.028 0.000 1.038 35 G HN 0.686 nan 8.290 nan 0.000 0.518 36 P HA 0.129 nan 4.420 nan 0.000 0.263 36 P C -0.221 177.111 177.300 0.054 0.000 1.175 36 P CA 0.676 63.808 63.100 0.053 0.000 0.761 36 P CB 0.447 32.197 31.700 0.084 0.000 0.794 37 R N 1.154 121.694 120.500 0.067 0.000 2.869 37 R HA 0.626 4.964 4.340 -0.002 0.000 0.263 37 R C -1.286 175.050 176.300 0.060 0.000 1.066 37 R CA -1.199 54.924 56.100 0.039 0.000 0.960 37 R CB 1.526 31.832 30.300 0.010 0.000 1.221 37 R HN 0.097 nan 8.270 nan 0.000 0.474 38 V N 2.272 122.187 119.914 0.002 0.000 2.350 38 V HA 0.255 4.373 4.120 -0.002 0.000 0.276 38 V C -0.327 175.724 176.094 -0.072 0.000 1.028 38 V CA -0.632 61.661 62.300 -0.012 0.000 0.860 38 V CB 1.474 33.256 31.823 -0.069 0.000 0.990 38 V HN 0.387 nan 8.190 nan 0.000 0.453 39 V N 5.295 125.153 119.914 -0.092 0.000 2.383 39 V HA 0.344 4.462 4.120 -0.002 0.000 0.275 39 V C 0.206 176.088 176.094 -0.354 0.000 1.036 39 V CA -0.625 61.531 62.300 -0.241 0.000 0.889 39 V CB 1.273 32.976 31.823 -0.200 0.000 0.985 39 V HN 0.888 nan 8.190 nan 0.000 0.459 40 E N 4.700 124.637 120.200 -0.439 0.000 2.134 40 E HA 0.560 4.908 4.350 -0.002 0.000 0.278 40 E C -1.335 174.969 176.600 -0.493 0.000 0.959 40 E CA -0.201 55.998 56.400 -0.335 0.000 0.783 40 E CB 1.361 30.944 29.700 -0.194 0.000 1.095 40 E HN 0.525 nan 8.360 nan 0.000 0.399 41 F N 0.653 120.543 119.950 -0.099 0.000 2.579 41 F HA 0.491 5.017 4.527 -0.002 0.000 0.324 41 F C 0.328 176.095 175.800 -0.056 0.000 1.058 41 F CA -0.681 57.265 58.000 -0.090 0.000 0.944 41 F CB 2.343 41.283 39.000 -0.099 0.000 1.245 41 F HN 0.138 nan 8.300 nan 0.000 0.477 42 T N 3.080 117.737 114.554 0.172 0.000 2.921 42 T HA 0.650 4.998 4.350 -0.002 0.000 0.297 42 T C -0.749 174.014 174.700 0.105 0.000 1.013 42 T CA -0.670 61.492 62.100 0.103 0.000 0.990 42 T CB 1.338 70.243 68.868 0.063 0.000 1.023 42 T HN 0.406 nan 8.240 nan 0.000 0.447 43 M N 2.085 121.741 119.600 0.094 0.000 2.446 43 M HA 0.437 4.916 4.480 -0.002 0.000 0.294 43 M C -0.874 175.501 176.300 0.125 0.000 1.158 43 M CA -0.747 54.621 55.300 0.114 0.000 0.899 43 M CB 2.805 35.468 32.600 0.105 0.000 1.687 43 M HN 0.453 nan 8.290 nan 0.000 0.455 44 T N 3.271 117.897 114.554 0.122 0.000 2.770 44 T HA 0.573 4.922 4.350 -0.002 0.000 0.283 44 T C -0.006 174.739 174.700 0.076 0.000 0.988 44 T CA -0.519 61.636 62.100 0.092 0.000 0.957 44 T CB 0.760 69.668 68.868 0.067 0.000 0.930 44 T HN 0.439 nan 8.240 nan 0.000 0.443 45 I N 2.906 123.497 120.570 0.035 0.000 2.588 45 I HA 0.214 4.383 4.170 -0.002 0.000 0.283 45 I C 0.763 176.821 176.117 -0.097 0.000 1.119 45 I CA 0.174 61.409 61.300 -0.109 0.000 1.419 45 I CB 0.531 38.400 38.000 -0.220 0.000 1.394 45 I HN 0.591 nan 8.210 nan 0.000 0.562 46 E N 6.060 126.172 120.200 -0.147 0.000 2.281 46 E HA 0.281 4.629 4.350 -0.002 0.000 0.266 46 E C -1.323 175.213 176.600 -0.107 0.000 0.893 46 E CA -0.609 55.742 56.400 -0.082 0.000 0.798 46 E CB 1.206 30.886 29.700 -0.033 0.000 1.245 46 E HN 0.532 nan 8.360 nan 0.000 0.410 47 E N 4.219 124.380 120.200 -0.065 0.000 2.200 47 E HA 0.339 4.687 4.350 -0.002 0.000 0.283 47 E C -0.667 175.931 176.600 -0.003 0.000 1.015 47 E CA -0.364 56.006 56.400 -0.049 0.000 0.819 47 E CB 1.306 30.997 29.700 -0.014 0.000 1.081 47 E HN 0.404 nan 8.360 nan 0.000 0.397 48 K N 1.222 121.627 120.400 0.010 0.000 2.597 48 K HA 0.376 4.695 4.320 -0.002 0.000 0.282 48 K C -1.130 175.478 176.600 0.014 0.000 0.975 48 K CA -1.107 55.198 56.287 0.031 0.000 0.867 48 K CB 1.237 33.736 32.500 -0.001 0.000 1.465 48 K HN 0.065 nan 8.250 nan 0.000 0.417 49 K N 0.917 121.310 120.400 -0.012 0.000 2.326 49 K HA 0.331 4.649 4.320 -0.002 0.000 0.275 49 K C -0.878 175.644 176.600 -0.129 0.000 1.018 49 K CA -0.538 55.668 56.287 -0.135 0.000 0.962 49 K CB 0.407 32.820 32.500 -0.144 0.000 0.953 49 K HN 0.391 nan 8.250 nan 0.000 0.475 50 L N 2.207 123.317 121.223 -0.189 0.000 2.455 50 L HA 0.281 4.619 4.340 -0.002 0.000 0.264 50 L C -1.337 175.397 176.870 -0.227 0.000 0.968 50 L CA -0.702 54.031 54.840 -0.179 0.000 0.827 50 L CB 2.346 44.296 42.059 -0.182 0.000 1.317 50 L HN 0.307 nan 8.230 nan 0.000 0.407 51 V N 5.484 125.291 119.914 -0.178 0.000 2.364 51 V HA 0.249 4.368 4.120 -0.002 0.000 0.272 51 V C 1.145 177.118 176.094 -0.201 0.000 1.036 51 V CA -0.077 62.113 62.300 -0.182 0.000 0.880 51 V CB 1.159 32.913 31.823 -0.115 0.000 0.991 51 V HN 0.764 nan 8.190 nan 0.000 0.460 52 I N 0.759 121.154 120.570 -0.291 0.000 3.783 52 I HA 0.348 4.516 4.170 -0.002 0.000 0.310 52 I C 0.313 176.343 176.117 -0.145 0.000 1.274 52 I CA 0.079 61.213 61.300 -0.277 0.000 1.294 52 I CB 0.380 38.052 38.000 -0.546 0.000 1.051 52 I HN 0.652 nan 8.210 nan 0.000 0.435 53 D N -0.273 120.062 120.400 -0.108 0.000 2.636 53 D HA 0.291 4.930 4.640 -0.002 0.000 0.275 53 D C 0.604 176.905 176.300 0.001 0.000 1.130 53 D CA -0.845 53.157 54.000 0.003 0.000 1.031 53 D CB 1.093 41.966 40.800 0.122 0.000 1.451 53 D HN -0.292 nan 8.370 nan 0.000 0.505 54 R N -0.754 119.760 120.500 0.023 0.000 2.152 54 R HA 0.006 4.345 4.340 -0.002 0.000 0.232 54 R C 0.719 177.033 176.300 0.023 0.000 1.117 54 R CA 1.222 57.334 56.100 0.020 0.000 0.981 54 R CB -0.211 30.104 30.300 0.024 0.000 0.870 54 R HN 0.462 nan 8.270 nan 0.000 0.451 55 E N -0.918 119.307 120.200 0.042 0.000 2.416 55 E HA 0.181 4.530 4.350 -0.002 0.000 0.189 55 E C 0.731 177.351 176.600 0.034 0.000 1.091 55 E CA 0.599 57.029 56.400 0.050 0.000 0.889 55 E CB 0.163 29.918 29.700 0.092 0.000 1.015 55 E HN 0.375 nan 8.360 nan 0.000 0.479 56 G N 0.798 109.599 108.800 0.003 0.000 2.203 56 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.263 56 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.263 56 G C 0.396 175.268 174.900 -0.047 0.000 1.012 56 G CA 0.624 45.709 45.100 -0.025 0.000 0.749 56 G HN 0.312 nan 8.290 nan 0.000 0.512 57 T N 0.431 114.951 114.554 -0.057 0.000 2.908 57 T HA 0.367 4.716 4.350 -0.002 0.000 0.301 57 T C 0.343 174.909 174.700 -0.224 0.000 1.019 57 T CA 0.801 62.825 62.100 -0.127 0.000 1.152 57 T CB 1.504 70.222 68.868 -0.250 0.000 0.966 57 T HN 0.507 nan 8.240 nan 0.000 0.540 58 E N 2.360 122.438 120.200 -0.204 0.000 2.207 58 E HA 0.659 5.008 4.350 -0.002 0.000 0.270 58 E C -0.529 175.900 176.600 -0.284 0.000 0.927 58 E CA -0.871 55.386 56.400 -0.239 0.000 0.799 58 E CB 0.953 30.546 29.700 -0.179 0.000 1.172 58 E HN 0.682 nan 8.360 nan 0.000 0.404 59 I N -0.840 119.523 120.570 -0.345 0.000 3.095 59 I HA 0.437 4.605 4.170 -0.002 0.000 0.310 59 I C -0.991 174.928 176.117 -0.331 0.000 1.196 59 I CA -1.029 60.078 61.300 -0.322 0.000 0.985 59 I CB 2.210 39.947 38.000 -0.438 0.000 1.250 59 I HN 0.455 nan 8.210 nan 0.000 0.446 60 H N 3.013 122.037 119.070 -0.075 0.000 2.741 60 H HA 0.597 5.151 4.556 -0.002 0.000 0.282 60 H C -0.231 175.023 175.328 -0.124 0.000 1.122 60 H CA -0.263 55.747 56.048 -0.064 0.000 1.293 60 H CB 1.306 31.068 29.762 -0.000 0.000 1.415 60 H HN 0.791 nan 8.280 nan 0.000 0.472 61 A N 4.306 127.097 122.820 -0.050 0.000 2.316 61 A HA 0.518 4.836 4.320 -0.002 0.000 0.284 61 A C 0.243 177.758 177.584 -0.114 0.000 1.115 61 A CA -0.549 51.442 52.037 -0.077 0.000 0.812 61 A CB 0.534 19.493 19.000 -0.069 0.000 1.064 61 A HN 0.700 nan 8.150 nan 0.000 0.489 62 M N 2.727 122.218 119.600 -0.181 0.000 2.078 62 M HA 0.357 4.836 4.480 -0.002 0.000 0.320 62 M C 0.004 176.124 176.300 -0.300 0.000 0.969 62 M CA -0.220 54.908 55.300 -0.286 0.000 0.929 62 M CB 1.788 34.146 32.600 -0.403 0.000 1.504 62 M HN 0.886 nan 8.290 nan 0.000 0.419 63 T N -0.553 113.817 114.554 -0.308 0.000 2.907 63 T HA 0.732 5.081 4.350 -0.002 0.000 0.290 63 T C -0.870 173.623 174.700 -0.345 0.000 1.066 63 T CA -0.678 61.267 62.100 -0.257 0.000 1.012 63 T CB 1.426 70.249 68.868 -0.076 0.000 1.184 63 T HN 0.266 nan 8.240 nan 0.000 0.522 64 F N 1.523 121.477 119.950 0.006 0.000 2.411 64 F HA 0.511 5.036 4.527 -0.003 0.000 0.352 64 F C 1.395 177.225 175.800 0.050 0.000 1.123 64 F CA -0.695 57.323 58.000 0.030 0.000 1.044 64 F CB 0.457 39.525 39.000 0.113 0.000 1.135 64 F HN 0.911 nan 8.300 nan 0.000 0.461 65 N N 2.175 120.996 118.700 0.202 0.000 2.741 65 N HA -0.230 4.508 4.740 -0.002 0.000 0.250 65 N C 1.067 176.639 175.510 0.103 0.000 1.115 65 N CA 0.406 53.543 53.050 0.144 0.000 0.724 65 N CB -0.721 37.867 38.487 0.168 0.000 1.090 65 N HN 1.150 nan 8.380 nan 0.000 0.558 66 G N -0.871 107.968 108.800 0.064 0.000 2.168 66 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.263 66 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.263 66 G C 0.034 174.959 174.900 0.042 0.000 0.977 66 G CA 0.859 45.981 45.100 0.037 0.000 0.659 66 G HN 1.066 nan 8.290 nan 0.000 0.533 67 S N -1.773 113.970 115.700 0.072 0.000 2.599 67 S HA 0.819 5.288 4.470 -0.002 0.000 0.294 67 S C -0.778 173.866 174.600 0.073 0.000 1.094 67 S CA -0.537 57.703 58.200 0.067 0.000 0.931 67 S CB 3.189 66.441 63.200 0.087 0.000 1.093 67 S HN 1.008 nan 8.310 nan 0.000 0.488 68 V N 3.226 123.170 119.914 0.049 0.000 2.409 68 V HA 0.525 4.644 4.120 -0.002 0.000 0.290 68 V C -2.166 173.923 176.094 -0.008 0.000 1.017 68 V CA -1.655 60.673 62.300 0.045 0.000 0.841 68 V CB 1.520 33.395 31.823 0.087 0.000 1.003 68 V HN 0.869 nan 8.190 nan 0.000 0.426 69 P HA 0.265 nan 4.420 nan 0.000 0.279 69 P C 0.306 177.689 177.300 0.139 0.000 1.282 69 P CA -0.041 63.071 63.100 0.020 0.000 0.788 69 P CB 1.088 32.751 31.700 -0.062 0.000 1.139 70 G N 0.231 109.168 108.800 0.229 0.000 2.636 70 G HA2 0.312 4.270 3.960 -0.002 0.000 0.246 70 G HA3 0.312 4.270 3.960 -0.002 0.000 0.246 70 G C -2.241 172.858 174.900 0.332 0.000 1.216 70 G CA -1.026 44.284 45.100 0.350 0.000 0.854 70 G HN 0.425 nan 8.290 nan 0.000 0.572 71 P HA 0.074 nan 4.420 nan 0.000 0.271 71 P C -0.486 176.955 177.300 0.235 0.000 1.233 71 P CA -0.444 62.831 63.100 0.291 0.000 0.789 71 P CB 1.002 32.850 31.700 0.247 0.000 0.951 72 L N 2.365 123.674 121.223 0.144 0.000 2.265 72 L HA 0.323 4.662 4.340 -0.002 0.000 0.288 72 L C 0.090 176.978 176.870 0.031 0.000 1.058 72 L CA -0.113 54.657 54.840 -0.116 0.000 0.809 72 L CB -0.024 41.860 42.059 -0.292 0.000 1.179 72 L HN 0.277 nan 8.230 nan 0.000 0.429 73 M N 5.126 124.713 119.600 -0.022 0.000 2.264 73 M HA 0.486 4.964 4.480 -0.002 0.000 0.352 73 M C -0.908 175.406 176.300 0.023 0.000 1.173 73 M CA -0.537 54.718 55.300 -0.077 0.000 1.075 73 M CB 1.672 33.899 32.600 -0.621 0.000 1.621 73 M HN 0.303 nan 8.290 nan 0.000 0.457 74 V N 4.286 124.377 119.914 0.296 0.000 2.483 74 V HA 0.728 4.847 4.120 -0.002 0.000 0.297 74 V C -0.364 175.837 176.094 0.179 0.000 1.027 74 V CA -0.716 61.591 62.300 0.011 0.000 0.855 74 V CB 1.608 33.136 31.823 -0.492 0.000 0.995 74 V HN 0.761 nan 8.190 nan 0.000 0.424 75 V N 1.763 121.693 119.914 0.026 0.000 3.182 75 V HA 0.728 4.846 4.120 -0.002 0.000 0.308 75 V C -1.070 174.938 176.094 -0.142 0.000 1.240 75 V CA -0.908 61.413 62.300 0.035 0.000 1.063 75 V CB 2.309 34.191 31.823 0.099 0.000 1.076 75 V HN 0.825 nan 8.190 nan 0.000 0.446 76 H N -0.006 119.104 119.070 0.066 0.000 2.533 76 H HA 0.538 5.092 4.556 -0.002 0.000 0.343 76 H C -0.107 175.240 175.328 0.032 0.000 1.160 76 H CA -0.058 56.022 56.048 0.054 0.000 1.218 76 H CB 1.462 31.250 29.762 0.044 0.000 1.566 76 H HN 0.961 nan 8.280 nan 0.000 0.522 77 E N 1.516 121.816 120.200 0.165 0.000 2.652 77 E HA -0.219 4.130 4.350 -0.002 0.000 0.255 77 E C -0.355 176.277 176.600 0.054 0.000 0.952 77 E CA 0.741 57.198 56.400 0.095 0.000 0.947 77 E CB -0.127 29.635 29.700 0.103 0.000 0.912 77 E HN 0.865 nan 8.360 nan 0.000 0.489 78 N N 2.117 120.809 118.700 -0.014 0.000 2.979 78 N HA -0.161 4.577 4.740 -0.002 0.000 0.234 78 N C -1.051 174.407 175.510 -0.085 0.000 0.938 78 N CA 0.645 53.655 53.050 -0.066 0.000 0.961 78 N CB -0.479 38.001 38.487 -0.011 0.000 1.089 78 N HN 0.534 nan 8.380 nan 0.000 0.576 79 D N -0.473 119.891 120.400 -0.060 0.000 2.411 79 D HA 0.254 4.892 4.640 -0.002 0.000 0.251 79 D C -0.200 175.997 176.300 -0.171 0.000 1.201 79 D CA 0.349 54.343 54.000 -0.010 0.000 0.996 79 D CB 0.429 41.252 40.800 0.038 0.000 1.101 79 D HN 0.025 nan 8.370 nan 0.000 0.504 80 Y N -0.305 119.919 120.300 -0.126 0.000 2.341 80 Y HA 0.320 4.869 4.550 -0.002 0.000 0.337 80 Y C 0.108 175.832 175.900 -0.292 0.000 1.014 80 Y CA -0.729 57.241 58.100 -0.217 0.000 1.111 80 Y CB 1.558 39.922 38.460 -0.159 0.000 1.194 80 Y HN -0.086 nan 8.280 nan 0.000 0.462 81 V N 3.879 123.509 119.914 -0.474 0.000 2.383 81 V HA 0.241 4.360 4.120 -0.002 0.000 0.275 81 V C -0.274 175.583 176.094 -0.396 0.000 1.036 81 V CA -0.781 61.218 62.300 -0.503 0.000 0.889 81 V CB 1.225 32.397 31.823 -1.086 0.000 0.985 81 V HN 0.733 nan 8.190 nan 0.000 0.459 82 E N 4.861 124.984 120.200 -0.127 0.000 2.182 82 E HA 0.503 4.852 4.350 -0.002 0.000 0.258 82 E C -1.522 175.088 176.600 0.017 0.000 0.879 82 E CA -0.759 55.596 56.400 -0.076 0.000 0.754 82 E CB 1.620 31.284 29.700 -0.059 0.000 1.162 82 E HN 0.572 nan 8.360 nan 0.000 0.419 83 L N 4.544 125.771 121.223 0.006 0.000 2.322 83 L HA 0.467 4.805 4.340 -0.002 0.000 0.281 83 L C -0.850 176.057 176.870 0.061 0.000 1.014 83 L CA -0.476 54.404 54.840 0.067 0.000 0.815 83 L CB 1.449 43.535 42.059 0.046 0.000 1.247 83 L HN 0.526 nan 8.230 nan 0.000 0.421 84 R N 5.105 125.646 120.500 0.068 0.000 2.215 84 R HA 0.453 4.792 4.340 -0.002 0.000 0.337 84 R C -1.555 174.789 176.300 0.073 0.000 1.010 84 R CA -0.737 55.398 56.100 0.058 0.000 0.871 84 R CB 0.685 31.012 30.300 0.044 0.000 1.134 84 R HN 0.692 nan 8.270 nan 0.000 0.477 85 L N 6.946 128.219 121.223 0.083 0.000 2.257 85 L HA 0.444 4.783 4.340 -0.002 0.000 0.290 85 L C -0.924 176.005 176.870 0.099 0.000 1.044 85 L CA -0.235 54.668 54.840 0.105 0.000 0.810 85 L CB 1.155 43.292 42.059 0.129 0.000 1.193 85 L HN 0.584 nan 8.230 nan 0.000 0.425 86 I N 4.820 125.448 120.570 0.097 0.000 2.354 86 I HA 0.340 4.508 4.170 -0.002 0.000 0.292 86 I C -0.247 175.921 176.117 0.085 0.000 0.989 86 I CA -0.510 60.839 61.300 0.081 0.000 1.188 86 I CB 1.427 39.467 38.000 0.066 0.000 1.342 86 I HN 0.551 nan 8.210 nan 0.000 0.457 87 N N 8.946 127.698 118.700 0.087 0.000 2.816 87 N HA 0.343 5.081 4.740 -0.002 0.000 0.236 87 N C -2.622 172.934 175.510 0.076 0.000 1.076 87 N CA -2.251 50.859 53.050 0.099 0.000 0.902 87 N CB 1.079 39.653 38.487 0.145 0.000 1.149 87 N HN 0.209 nan 8.380 nan 0.000 0.506 88 P HA 0.061 nan 4.420 nan 0.000 0.268 88 P C -0.085 177.243 177.300 0.046 0.000 1.208 88 P CA -0.025 63.104 63.100 0.047 0.000 0.777 88 P CB 0.891 32.615 31.700 0.039 0.000 0.875 89 D N -0.187 120.235 120.400 0.037 0.000 2.384 89 D HA -0.148 4.491 4.640 -0.002 0.000 0.222 89 D C 1.282 177.600 176.300 0.030 0.000 0.976 89 D CA 1.318 55.337 54.000 0.033 0.000 0.915 89 D CB -1.082 39.733 40.800 0.026 0.000 0.896 89 D HN 0.374 nan 8.370 nan 0.000 0.523 90 T N -2.925 111.647 114.554 0.031 0.000 2.951 90 T HA -0.086 4.263 4.350 -0.002 0.000 0.268 90 T C 1.050 175.768 174.700 0.031 0.000 1.073 90 T CA 0.099 62.216 62.100 0.028 0.000 1.134 90 T CB -0.329 68.555 68.868 0.026 0.000 0.884 90 T HN 0.026 nan 8.240 nan 0.000 0.479 91 N N 2.002 120.727 118.700 0.041 0.000 2.317 91 N HA 0.220 4.958 4.740 -0.002 0.000 0.245 91 N C 1.258 176.792 175.510 0.040 0.000 1.294 91 N CA 0.843 53.925 53.050 0.054 0.000 0.924 91 N CB 0.964 39.513 38.487 0.102 0.000 1.186 91 N HN 0.540 nan 8.380 nan 0.000 0.495 92 T N -3.310 111.264 114.554 0.032 0.000 3.058 92 T HA 0.369 4.718 4.350 -0.002 0.000 0.278 92 T C 0.384 175.073 174.700 -0.018 0.000 0.974 92 T CA -0.137 61.968 62.100 0.008 0.000 0.893 92 T CB -0.113 68.755 68.868 0.001 0.000 1.138 92 T HN 0.208 nan 8.240 nan 0.000 0.529 93 L N 1.175 122.361 121.223 -0.061 0.000 2.301 93 L HA 0.653 4.991 4.340 -0.002 0.000 0.264 93 L C -0.565 176.100 176.870 -0.342 0.000 1.016 93 L CA -1.531 53.198 54.840 -0.184 0.000 0.821 93 L CB 2.388 44.300 42.059 -0.245 0.000 1.346 93 L HN 0.117 nan 8.230 nan 0.000 0.429 94 L N 1.576 122.640 121.223 -0.264 0.000 2.331 94 L HA 0.384 4.723 4.340 -0.002 0.000 0.278 94 L C -0.807 175.864 176.870 -0.332 0.000 1.106 94 L CA -0.067 54.655 54.840 -0.198 0.000 0.824 94 L CB 0.178 42.184 42.059 -0.088 0.000 1.142 94 L HN 0.538 nan 8.230 nan 0.000 0.443 95 H N 3.824 122.936 119.070 0.069 0.000 2.907 95 H HA 0.548 5.102 4.556 -0.003 0.000 0.361 95 H C -1.121 174.246 175.328 0.067 0.000 1.194 95 H CA -0.656 55.436 56.048 0.073 0.000 1.152 95 H CB 2.029 31.832 29.762 0.069 0.000 1.867 95 H HN 0.831 nan 8.280 nan 0.000 0.561 96 N N -0.079 118.762 118.700 0.235 0.000 3.449 96 N HA 0.501 5.239 4.740 -0.002 0.000 0.312 96 N C -1.604 174.030 175.510 0.207 0.000 1.582 96 N CA -0.767 52.388 53.050 0.174 0.000 0.850 96 N CB 2.342 40.887 38.487 0.097 0.000 1.822 96 N HN 0.454 nan 8.380 nan 0.000 0.577 97 I N 0.029 120.673 120.570 0.123 0.000 2.722 97 I HA 0.315 4.484 4.170 -0.002 0.000 0.292 97 I C -2.081 173.991 176.117 -0.076 0.000 1.267 97 I CA -0.461 60.855 61.300 0.027 0.000 1.036 97 I CB 2.099 40.055 38.000 -0.074 0.000 1.281 97 I HN 0.642 nan 8.210 nan 0.000 0.423 98 D N 6.821 127.069 120.400 -0.253 0.000 2.391 98 D HA 0.391 5.029 4.640 -0.002 0.000 0.245 98 D C -1.668 174.397 176.300 -0.392 0.000 1.069 98 D CA -0.009 53.830 54.000 -0.268 0.000 0.831 98 D CB 1.306 41.867 40.800 -0.398 0.000 1.204 98 D HN 0.231 nan 8.370 nan 0.000 0.503 99 F N 2.403 122.223 119.950 -0.217 0.000 2.426 99 F HA 0.283 4.808 4.527 -0.002 0.000 0.348 99 F C 1.705 177.419 175.800 -0.143 0.000 1.124 99 F CA -0.610 57.252 58.000 -0.230 0.000 1.008 99 F CB 1.545 40.258 39.000 -0.478 0.000 1.139 99 F HN 0.508 nan 8.300 nan 0.000 0.452 100 H N 1.776 120.858 119.070 0.019 0.000 2.546 100 H HA -0.032 4.522 4.556 -0.003 0.000 0.277 100 H C 1.745 177.002 175.328 -0.119 0.000 1.004 100 H CA 0.566 56.647 56.048 0.055 0.000 1.231 100 H CB 0.520 30.427 29.762 0.243 0.000 1.382 100 H HN 0.746 nan 8.280 nan 0.000 0.580 101 A N 1.076 123.702 122.820 -0.325 0.000 2.072 101 A HA 0.281 4.599 4.320 -0.002 0.000 0.216 101 A C 1.467 178.645 177.584 -0.675 0.000 1.156 101 A CA 0.444 51.885 52.037 -0.992 0.000 0.701 101 A CB -0.002 18.459 19.000 -0.899 0.000 0.816 101 A HN 0.309 nan 8.150 nan 0.000 0.458 102 A N -0.619 121.738 122.820 -0.772 0.000 2.287 102 A HA 0.581 4.900 4.320 -0.002 0.000 0.273 102 A C 0.069 177.445 177.584 -0.346 0.000 1.091 102 A CA 0.044 51.590 52.037 -0.819 0.000 0.817 102 A CB 0.216 18.522 19.000 -1.156 0.000 1.069 102 A HN 0.191 nan 8.150 nan 0.000 0.492 103 T N 0.495 114.915 114.554 -0.222 0.000 2.809 103 T HA 0.654 5.002 4.350 -0.002 0.000 0.284 103 T C 0.213 174.869 174.700 -0.073 0.000 0.992 103 T CA 0.639 62.672 62.100 -0.112 0.000 0.957 103 T CB 0.955 69.783 68.868 -0.067 0.000 0.942 103 T HN 2.260 nan 8.240 nan 0.000 0.439 104 G N 2.104 110.871 108.800 -0.055 0.000 2.756 104 G HA2 0.320 4.279 3.960 -0.002 0.000 0.678 104 G HA3 0.320 4.279 3.960 -0.002 0.000 0.678 104 G C 0.357 175.239 174.900 -0.030 0.000 1.349 104 G CA -0.242 44.840 45.100 -0.031 0.000 0.847 104 G HN 1.981 nan 8.290 nan 0.000 0.548 105 A N -1.193 121.620 122.820 -0.011 0.000 2.704 105 A HA 0.075 4.393 4.320 -0.002 0.000 0.299 105 A C 1.418 178.998 177.584 -0.005 0.000 1.507 105 A CA 1.659 53.694 52.037 -0.002 0.000 0.776 105 A CB -1.906 17.098 19.000 0.006 0.000 1.027 105 A HN 2.563 nan 8.150 nan 0.000 0.475 106 L N -4.011 117.206 121.223 -0.009 0.000 3.678 106 L HA -0.276 4.062 4.340 -0.002 0.000 0.425 106 L C 1.582 178.443 176.870 -0.015 0.000 1.240 106 L CA 0.805 55.642 54.840 -0.005 0.000 0.876 106 L CB -2.039 40.026 42.059 0.011 0.000 1.766 106 L HN 2.318 nan 8.230 nan 0.000 0.917 107 G N -1.561 107.213 108.800 -0.043 0.000 2.148 107 G HA2 0.011 3.970 3.960 -0.002 0.000 0.254 107 G HA3 0.011 3.970 3.960 -0.002 0.000 0.254 107 G C 1.093 175.961 174.900 -0.054 0.000 0.981 107 G CA 0.612 45.670 45.100 -0.070 0.000 0.670 107 G HN 1.899 nan 8.290 nan 0.000 0.528 108 G N -1.762 107.023 108.800 -0.025 0.000 2.176 108 G HA2 0.111 4.070 3.960 -0.002 0.000 0.232 108 G HA3 0.111 4.070 3.960 -0.002 0.000 0.232 108 G C 1.852 176.781 174.900 0.049 0.000 0.986 108 G CA 1.104 46.219 45.100 0.026 0.000 0.643 108 G HN 1.884 nan 8.290 nan 0.000 0.522 109 G N 0.548 109.363 108.800 0.024 0.000 2.422 109 G HA2 0.272 4.231 3.960 -0.002 0.000 0.218 109 G HA3 0.272 4.231 3.960 -0.002 0.000 0.218 109 G C 1.774 176.694 174.900 0.033 0.000 1.140 109 G CA 2.076 47.191 45.100 0.026 0.000 0.775 109 G HN 1.561 nan 8.290 nan 0.000 0.545 110 A N -0.140 122.696 122.820 0.027 0.000 2.206 110 A HA 0.418 4.737 4.320 -0.002 0.000 0.211 110 A C 1.987 179.589 177.584 0.031 0.000 1.158 110 A CA 0.422 52.475 52.037 0.025 0.000 0.761 110 A CB -0.094 18.917 19.000 0.019 0.000 0.801 110 A HN 0.357 nan 8.150 nan 0.000 0.473 111 L N -0.970 120.276 121.223 0.040 0.000 2.731 111 L HA 0.094 4.433 4.340 -0.002 0.000 0.240 111 L C 1.289 178.193 176.870 0.058 0.000 1.120 111 L CA 0.886 55.753 54.840 0.045 0.000 0.913 111 L CB 0.302 42.390 42.059 0.048 0.000 1.213 111 L HN 0.386 nan 8.230 nan 0.000 0.515 112 T N -4.075 110.519 114.554 0.067 0.000 3.248 112 T HA 0.202 4.550 4.350 -0.002 0.000 0.271 112 T C 0.491 175.242 174.700 0.085 0.000 1.005 112 T CA -0.391 61.760 62.100 0.084 0.000 0.902 112 T CB 0.017 68.951 68.868 0.111 0.000 1.102 112 T HN 0.104 nan 8.240 nan 0.000 0.548 113 Q N 2.187 122.025 119.800 0.063 0.000 2.281 113 Q HA 0.420 4.759 4.340 -0.002 0.000 0.267 113 Q C -0.306 175.730 176.000 0.060 0.000 1.053 113 Q CA -0.350 55.487 55.803 0.056 0.000 0.905 113 Q CB 1.197 29.954 28.738 0.033 0.000 1.195 113 Q HN 0.554 nan 8.270 nan 0.000 0.398 114 V N 0.595 120.555 119.914 0.076 0.000 2.638 114 V HA 0.500 4.619 4.120 -0.002 0.000 0.306 114 V C -0.696 175.439 176.094 0.067 0.000 1.052 114 V CA -1.172 61.173 62.300 0.075 0.000 0.885 114 V CB 1.848 33.729 31.823 0.097 0.000 0.999 114 V HN 0.589 nan 8.190 nan 0.000 0.424 115 N N 3.749 122.476 118.700 0.044 0.000 2.413 115 N HA 0.604 5.342 4.740 -0.002 0.000 0.266 115 N C -2.874 172.665 175.510 0.047 0.000 1.238 115 N CA -1.553 51.514 53.050 0.029 0.000 0.972 115 N CB 0.560 39.056 38.487 0.016 0.000 1.210 115 N HN 0.504 nan 8.380 nan 0.000 0.547 116 P HA 0.109 nan 4.420 nan 0.000 0.267 116 P C 0.446 177.770 177.300 0.040 0.000 1.205 116 P CA 0.798 63.927 63.100 0.050 0.000 0.765 116 P CB 0.555 32.278 31.700 0.037 0.000 0.828 117 G N 1.627 110.453 108.800 0.044 0.000 2.176 117 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.232 117 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.232 117 G C 0.027 174.949 174.900 0.037 0.000 0.986 117 G CA -0.253 44.869 45.100 0.036 0.000 0.643 117 G HN 0.541 nan 8.290 nan 0.000 0.522 118 E N 0.162 120.389 120.200 0.045 0.000 2.303 118 E HA 0.682 5.031 4.350 -0.002 0.000 0.254 118 E C -0.032 176.600 176.600 0.053 0.000 0.979 118 E CA -0.550 55.877 56.400 0.044 0.000 0.843 118 E CB 1.357 31.083 29.700 0.043 0.000 1.245 118 E HN 0.585 nan 8.360 nan 0.000 0.413 119 E N -0.342 119.889 120.200 0.051 0.000 2.390 119 E HA 0.491 4.840 4.350 -0.002 0.000 0.280 119 E C -1.514 175.118 176.600 0.054 0.000 0.992 119 E CA -0.795 55.639 56.400 0.057 0.000 0.790 119 E CB 2.303 32.033 29.700 0.049 0.000 1.248 119 E HN 0.338 nan 8.360 nan 0.000 0.447 120 T N 0.510 115.101 114.554 0.062 0.000 2.900 120 T HA 0.476 4.825 4.350 -0.002 0.000 0.303 120 T C -1.361 173.374 174.700 0.058 0.000 1.142 120 T CA -0.385 61.749 62.100 0.057 0.000 1.007 120 T CB 2.077 70.985 68.868 0.066 0.000 1.156 120 T HN 0.453 nan 8.240 nan 0.000 0.490 121 T N 3.984 118.566 114.554 0.047 0.000 2.772 121 T HA 0.579 4.928 4.350 -0.002 0.000 0.288 121 T C -0.877 173.851 174.700 0.046 0.000 0.994 121 T CA -0.421 61.703 62.100 0.041 0.000 0.951 121 T CB 0.758 69.639 68.868 0.023 0.000 0.933 121 T HN 0.441 nan 8.240 nan 0.000 0.447 122 L N 3.923 125.180 121.223 0.057 0.000 2.309 122 L HA 0.740 5.078 4.340 -0.002 0.000 0.282 122 L C -0.100 176.791 176.870 0.035 0.000 1.036 122 L CA -0.412 54.472 54.840 0.074 0.000 0.806 122 L CB 1.113 43.247 42.059 0.125 0.000 1.220 122 L HN 0.573 nan 8.230 nan 0.000 0.429 123 R N 4.366 124.902 120.500 0.061 0.000 2.564 123 R HA 0.656 4.994 4.340 -0.002 0.000 0.284 123 R C -1.892 174.476 176.300 0.114 0.000 1.031 123 R CA -0.518 55.588 56.100 0.010 0.000 0.904 123 R CB 1.286 31.596 30.300 0.016 0.000 1.199 123 R HN 0.614 nan 8.270 nan 0.000 0.443 124 F N 0.409 120.324 119.950 -0.058 0.000 2.686 124 F HA 0.512 5.038 4.527 -0.002 0.000 0.311 124 F C -1.617 174.051 175.800 -0.221 0.000 1.128 124 F CA -1.222 56.715 58.000 -0.104 0.000 0.946 124 F CB 1.325 40.211 39.000 -0.189 0.000 1.336 124 F HN 0.293 nan 8.300 nan 0.000 0.457 125 K N 1.750 122.050 120.400 -0.167 0.000 2.201 125 K HA 0.735 5.053 4.320 -0.002 0.000 0.278 125 K C -0.562 175.933 176.600 -0.174 0.000 1.027 125 K CA -0.646 55.296 56.287 -0.575 0.000 0.909 125 K CB 1.438 33.511 32.500 -0.712 0.000 1.062 125 K HN 0.947 nan 8.250 nan 0.000 0.465 126 A N 3.771 126.444 122.820 -0.246 0.000 2.922 126 A HA 0.079 4.398 4.320 -0.002 0.000 0.298 126 A C 1.000 178.537 177.584 -0.078 0.000 1.588 126 A CA -0.310 51.678 52.037 -0.082 0.000 1.288 126 A CB -0.626 18.319 19.000 -0.091 0.000 1.130 126 A HN 0.925 nan 8.150 nan 0.000 0.557 127 T N -1.149 113.365 114.554 -0.067 0.000 3.055 127 T HA 0.090 4.439 4.350 -0.002 0.000 0.265 127 T C 0.602 175.316 174.700 0.022 0.000 1.111 127 T CA 0.802 62.881 62.100 -0.035 0.000 1.118 127 T CB -0.228 68.618 68.868 -0.036 0.000 0.909 127 T HN 0.512 nan 8.240 nan 0.000 0.501 128 K N 2.830 123.260 120.400 0.049 0.000 2.358 128 K HA 0.441 4.760 4.320 -0.002 0.000 0.260 128 K C -2.966 173.802 176.600 0.280 0.000 0.956 128 K CA -2.492 53.893 56.287 0.163 0.000 0.834 128 K CB 2.135 34.778 32.500 0.239 0.000 1.102 128 K HN 0.114 nan 8.250 nan 0.000 0.431 129 P HA 0.233 nan 4.420 nan 0.000 0.275 129 P C -0.070 177.281 177.300 0.084 0.000 1.227 129 P CA 0.147 63.397 63.100 0.250 0.000 0.781 129 P CB 1.405 33.248 31.700 0.239 0.000 0.906 130 G N 0.804 109.559 108.800 -0.074 0.000 2.369 130 G HA2 0.266 4.224 3.960 -0.002 0.000 0.295 130 G HA3 0.266 4.224 3.960 -0.002 0.000 0.295 130 G C -1.123 173.405 174.900 -0.621 0.000 1.298 130 G CA -0.314 44.141 45.100 -1.075 0.000 0.940 130 G HN 0.522 nan 8.290 nan 0.000 0.536 131 V N -2.017 117.422 119.914 -0.792 0.000 2.472 131 V HA 0.927 5.046 4.120 -0.002 0.000 0.290 131 V C -0.455 175.382 176.094 -0.428 0.000 1.037 131 V CA -0.997 61.113 62.300 -0.317 0.000 0.908 131 V CB 0.923 32.635 31.823 -0.186 0.000 0.985 131 V HN 0.823 nan 8.190 nan 0.000 0.454 132 F N 1.834 121.751 119.950 -0.056 0.000 2.593 132 F HA 0.743 5.268 4.527 -0.002 0.000 0.320 132 F C 0.090 175.858 175.800 -0.052 0.000 1.060 132 F CA -1.084 56.918 58.000 0.002 0.000 0.940 132 F CB 2.173 41.219 39.000 0.076 0.000 1.268 132 F HN 0.387 nan 8.300 nan 0.000 0.475 133 V N 2.078 122.042 119.914 0.083 0.000 2.567 133 V HA 0.318 4.437 4.120 -0.002 0.000 0.289 133 V C -1.017 174.887 176.094 -0.316 0.000 1.049 133 V CA -0.604 61.585 62.300 -0.186 0.000 0.969 133 V CB 1.114 32.793 31.823 -0.239 0.000 0.995 133 V HN 0.623 nan 8.190 nan 0.000 0.471 134 Y N 3.107 123.205 120.300 -0.336 0.000 2.425 134 Y HA 0.882 5.430 4.550 -0.002 0.000 0.344 134 Y C -0.605 175.080 175.900 -0.358 0.000 0.969 134 Y CA -1.516 56.226 58.100 -0.597 0.000 1.052 134 Y CB 1.194 39.018 38.460 -1.058 0.000 1.215 134 Y HN 0.877 nan 8.280 nan 0.000 0.451 135 H N 0.514 119.536 119.070 -0.081 0.000 3.017 135 H HA 0.562 5.117 4.556 -0.002 0.000 0.346 135 H C -1.452 173.985 175.328 0.181 0.000 1.286 135 H CA -1.502 54.608 56.048 0.104 0.000 1.120 135 H CB 0.881 30.656 29.762 0.022 0.000 1.860 135 H HN 1.069 nan 8.280 nan 0.000 0.542 136 C N 1.303 120.876 119.300 0.456 0.000 2.605 136 C HA 0.750 5.208 4.460 -0.002 0.000 0.404 136 C C 0.813 175.996 174.990 0.322 0.000 1.284 136 C CA 0.664 59.887 59.018 0.341 0.000 2.199 136 C CB -0.805 27.122 27.740 0.311 0.000 2.647 136 C HN 0.914 nan 8.230 nan 0.000 0.604 137 A N 5.941 128.855 122.820 0.158 0.000 3.453 137 A HA 0.486 4.804 4.320 -0.002 0.000 0.262 137 A C -2.803 174.792 177.584 0.019 0.000 1.026 137 A CA -0.682 51.434 52.037 0.133 0.000 0.938 137 A CB 0.025 19.112 19.000 0.144 0.000 1.246 137 A HN 0.717 nan 8.150 nan 0.000 0.546 138 P HA 0.122 nan 4.420 nan 0.000 0.271 138 P C -0.024 177.234 177.300 -0.071 0.000 1.226 138 P CA 0.154 63.162 63.100 -0.154 0.000 0.765 138 P CB 0.554 31.993 31.700 -0.435 0.000 0.835 139 E N 2.311 122.494 120.200 -0.029 0.000 2.493 139 E HA 0.124 4.472 4.350 -0.002 0.000 0.255 139 E C 1.235 177.836 176.600 0.002 0.000 0.999 139 E CA 1.214 57.614 56.400 -0.001 0.000 0.934 139 E CB -0.151 29.550 29.700 0.002 0.000 0.940 139 E HN 0.806 nan 8.360 nan 0.000 0.473 140 G N 3.896 112.714 108.800 0.030 0.000 2.234 140 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.235 140 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.235 140 G C 0.574 175.538 174.900 0.106 0.000 0.997 140 G CA 0.389 45.516 45.100 0.045 0.000 0.623 140 G HN 0.569 nan 8.290 nan 0.000 0.514 141 M N 0.836 120.511 119.600 0.124 0.000 2.875 141 M HA 0.379 4.857 4.480 -0.002 0.000 0.403 141 M C 1.579 178.042 176.300 0.271 0.000 1.304 141 M CA -0.299 55.186 55.300 0.309 0.000 0.854 141 M CB 1.143 34.000 32.600 0.428 0.000 1.415 141 M HN -0.005 nan 8.290 nan 0.000 0.505 142 V N 2.507 122.516 119.914 0.158 0.000 2.220 142 V HA -0.168 3.950 4.120 -0.002 0.000 0.246 142 V C -0.172 176.031 176.094 0.181 0.000 1.049 142 V CA 2.371 64.754 62.300 0.139 0.000 1.003 142 V CB -1.557 30.335 31.823 0.116 0.000 0.634 142 V HN 0.360 nan 8.190 nan 0.000 0.444 143 P HA -0.232 nan 4.420 nan 0.000 0.216 143 P C 1.491 178.923 177.300 0.221 0.000 1.150 143 P CA 2.044 65.217 63.100 0.122 0.000 0.837 143 P CB -0.235 31.497 31.700 0.053 0.000 0.786 144 W N 1.398 122.773 121.300 0.126 0.000 2.335 144 W HA -0.179 4.480 4.660 -0.003 0.000 0.311 144 W C 2.528 179.175 176.519 0.214 0.000 1.213 144 W CA 1.650 59.092 57.345 0.162 0.000 1.274 144 W CB -1.425 28.207 29.460 0.287 0.000 1.148 144 W HN 0.106 nan 8.180 nan 0.000 0.498 145 H N -1.434 117.631 119.070 -0.010 0.000 2.357 145 H HA -0.131 4.423 4.556 -0.003 0.000 0.301 145 H C 2.204 177.488 175.328 -0.074 0.000 1.082 145 H CA 1.885 57.834 56.048 -0.164 0.000 1.342 145 H CB -0.409 29.337 29.762 -0.027 0.000 1.389 145 H HN -0.017 nan 8.280 nan 0.000 0.511 146 V N 0.995 120.993 119.914 0.141 0.000 2.343 146 V HA -0.212 3.906 4.120 -0.002 0.000 0.247 146 V C 2.505 178.616 176.094 0.028 0.000 1.051 146 V CA 2.225 64.563 62.300 0.064 0.000 1.036 146 V CB -0.659 31.153 31.823 -0.018 0.000 0.654 146 V HN 0.611 nan 8.190 nan 0.000 0.451 147 T N -3.765 110.830 114.554 0.067 0.000 3.194 147 T HA 0.053 4.402 4.350 -0.002 0.000 0.251 147 T C 1.364 176.166 174.700 0.171 0.000 1.132 147 T CA 0.847 63.015 62.100 0.114 0.000 1.028 147 T CB 0.158 69.178 68.868 0.254 0.000 0.976 147 T HN 0.298 nan 8.240 nan 0.000 0.535 148 S N 0.209 115.949 115.700 0.067 0.000 2.539 148 S HA 0.511 4.980 4.470 -0.002 0.000 0.221 148 S C 1.650 176.326 174.600 0.127 0.000 0.987 148 S CA 0.101 58.346 58.200 0.074 0.000 0.929 148 S CB 0.224 63.263 63.200 -0.269 0.000 0.832 148 S HN 0.895 nan 8.310 nan 0.000 0.492 149 G N 1.407 110.247 108.800 0.067 0.000 2.184 149 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.206 149 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.206 149 G C 0.178 175.075 174.900 -0.005 0.000 0.995 149 G CA -0.394 44.729 45.100 0.037 0.000 0.651 149 G HN 0.417 nan 8.290 nan 0.000 0.511 150 M N 1.938 121.512 119.600 -0.044 0.000 3.237 150 M HA 0.343 4.821 4.480 -0.002 0.000 0.266 150 M C 0.330 176.788 176.300 0.264 0.000 1.456 150 M CA 0.337 55.601 55.300 -0.060 0.000 1.593 150 M CB -0.573 31.893 32.600 -0.224 0.000 1.129 150 M HN 0.607 nan 8.290 nan 0.000 0.547 151 N N 0.253 119.142 118.700 0.316 0.000 2.935 151 N HA 0.789 5.527 4.740 -0.002 0.000 0.248 151 N C -0.956 174.493 175.510 -0.101 0.000 1.276 151 N CA -0.853 52.301 53.050 0.173 0.000 0.906 151 N CB 1.111 39.636 38.487 0.064 0.000 1.564 151 N HN 0.245 nan 8.380 nan 0.000 0.500 152 G N -0.663 107.678 108.800 -0.766 0.000 2.772 152 G HA2 0.939 4.897 3.960 -0.002 0.000 0.284 152 G HA3 0.939 4.897 3.960 -0.002 0.000 0.284 152 G C -1.740 172.520 174.900 -1.066 0.000 1.217 152 G CA -0.264 44.298 45.100 -0.897 0.000 0.831 152 G HN 1.176 nan 8.290 nan 0.000 0.523 153 A N -1.086 121.178 122.820 -0.926 0.000 2.609 153 A HA 0.789 5.107 4.320 -0.002 0.000 0.291 153 A C -1.787 175.715 177.584 -0.137 0.000 1.096 153 A CA -0.410 51.345 52.037 -0.470 0.000 0.684 153 A CB 1.522 20.250 19.000 -0.454 0.000 1.282 153 A HN 1.581 nan 8.150 nan 0.000 0.412 154 I N 0.797 121.403 120.570 0.061 0.000 2.619 154 I HA 0.681 4.850 4.170 -0.002 0.000 0.292 154 I C -0.987 175.193 176.117 0.105 0.000 1.100 154 I CA -0.976 60.389 61.300 0.110 0.000 1.043 154 I CB 1.735 39.890 38.000 0.258 0.000 1.239 154 I HN 0.869 nan 8.210 nan 0.000 0.420 155 M N 8.189 127.804 119.600 0.026 0.000 2.167 155 M HA 0.491 4.970 4.480 -0.002 0.000 0.333 155 M C -1.798 174.557 176.300 0.091 0.000 1.030 155 M CA -0.603 54.736 55.300 0.065 0.000 0.963 155 M CB 1.432 34.020 32.600 -0.019 0.000 1.589 155 M HN 0.408 nan 8.290 nan 0.000 0.431 156 V N 7.083 127.120 119.914 0.204 0.000 2.277 156 V HA 0.316 4.434 4.120 -0.002 0.000 0.269 156 V C 0.027 176.244 176.094 0.205 0.000 1.036 156 V CA -0.584 61.816 62.300 0.166 0.000 0.821 156 V CB 0.582 32.541 31.823 0.226 0.000 1.052 156 V HN 0.844 nan 8.190 nan 0.000 0.462 157 L N 6.883 128.137 121.223 0.050 0.000 2.439 157 L HA 0.329 4.667 4.340 -0.002 0.000 0.269 157 L C -2.099 174.834 176.870 0.104 0.000 1.179 157 L CA -1.505 53.350 54.840 0.025 0.000 0.828 157 L CB 1.118 43.096 42.059 -0.134 0.000 1.106 157 L HN 0.357 nan 8.230 nan 0.000 0.467 158 P HA 0.087 nan 4.420 nan 0.000 0.271 158 P C -0.019 177.361 177.300 0.133 0.000 1.218 158 P CA -0.214 62.937 63.100 0.085 0.000 0.780 158 P CB 0.485 32.190 31.700 0.009 0.000 0.901 159 R N 1.970 122.540 120.500 0.117 0.000 2.303 159 R HA -0.129 4.209 4.340 -0.002 0.000 0.225 159 R C 0.526 176.837 176.300 0.017 0.000 1.114 159 R CA 1.410 57.555 56.100 0.076 0.000 1.007 159 R CB -0.486 29.825 30.300 0.019 0.000 0.861 159 R HN 0.627 nan 8.270 nan 0.000 0.471 160 D N -1.090 119.320 120.400 0.017 0.000 2.440 160 D HA 0.159 4.798 4.640 -0.002 0.000 0.216 160 D C 0.780 177.062 176.300 -0.031 0.000 1.150 160 D CA 0.302 54.292 54.000 -0.016 0.000 0.832 160 D CB 0.276 41.063 40.800 -0.022 0.000 0.992 160 D HN 0.164 nan 8.370 nan 0.000 0.502 161 G N 0.337 109.127 108.800 -0.016 0.000 2.681 161 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.220 161 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.220 161 G C -0.730 174.067 174.900 -0.171 0.000 1.353 161 G CA -0.379 44.675 45.100 -0.075 0.000 0.872 161 G HN 0.307 nan 8.290 nan 0.000 0.557 162 L N 0.526 121.613 121.223 -0.225 0.000 2.350 162 L HA 0.592 4.931 4.340 -0.002 0.000 0.275 162 L C 0.455 177.222 176.870 -0.173 0.000 1.099 162 L CA -0.692 53.964 54.840 -0.307 0.000 0.808 162 L CB 1.169 43.027 42.059 -0.336 0.000 1.149 162 L HN 0.447 nan 8.230 nan 0.000 0.442 163 K N 1.110 121.454 120.400 -0.092 0.000 2.395 163 K HA 0.407 4.725 4.320 -0.002 0.000 0.247 163 K C -0.978 175.579 176.600 -0.071 0.000 0.973 163 K CA -0.858 55.379 56.287 -0.084 0.000 0.828 163 K CB 1.994 34.472 32.500 -0.037 0.000 1.272 163 K HN 0.575 nan 8.250 nan 0.000 0.439 164 D N -0.513 119.751 120.400 -0.227 0.000 2.478 164 D HA -0.014 4.625 4.640 -0.002 0.000 0.269 164 D C 0.912 177.145 176.300 -0.112 0.000 1.232 164 D CA -0.338 53.455 54.000 -0.345 0.000 1.059 164 D CB 0.402 40.886 40.800 -0.526 0.000 1.104 164 D HN 0.477 nan 8.370 nan 0.000 0.566 165 E N -0.062 120.101 120.200 -0.062 0.000 2.463 165 E HA -0.227 4.122 4.350 -0.002 0.000 0.201 165 E C 0.462 177.058 176.600 -0.006 0.000 1.045 165 E CA 1.053 57.446 56.400 -0.012 0.000 0.872 165 E CB -0.247 29.453 29.700 0.000 0.000 0.797 165 E HN 0.561 nan 8.360 nan 0.000 0.538 166 K N -0.606 119.781 120.400 -0.022 0.000 2.374 166 K HA 0.229 4.548 4.320 -0.002 0.000 0.202 166 K C 0.788 177.374 176.600 -0.024 0.000 1.040 166 K CA 0.349 56.625 56.287 -0.017 0.000 1.085 166 K CB 0.846 33.336 32.500 -0.016 0.000 0.873 166 K HN 0.243 nan 8.250 nan 0.000 0.539 167 G N 1.696 110.478 108.800 -0.030 0.000 2.176 167 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.253 167 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.253 167 G C -0.164 174.706 174.900 -0.050 0.000 0.979 167 G CA -0.028 45.056 45.100 -0.027 0.000 0.641 167 G HN 0.330 nan 8.290 nan 0.000 0.530 168 Q N 1.505 121.260 119.800 -0.075 0.000 2.259 168 Q HA 0.494 4.833 4.340 -0.002 0.000 0.246 168 Q C -2.055 173.867 176.000 -0.129 0.000 0.920 168 Q CA -1.751 53.998 55.803 -0.089 0.000 0.895 168 Q CB 1.506 30.193 28.738 -0.086 0.000 1.220 168 Q HN 0.282 nan 8.270 nan 0.000 0.439 169 P HA -0.035 nan 4.420 nan 0.000 0.268 169 P C -1.026 176.161 177.300 -0.189 0.000 1.205 169 P CA 0.416 63.437 63.100 -0.132 0.000 0.771 169 P CB 0.648 32.291 31.700 -0.095 0.000 0.858 170 L N 2.907 123.992 121.223 -0.229 0.000 2.343 170 L HA 0.360 4.699 4.340 -0.002 0.000 0.278 170 L C 0.230 177.036 176.870 -0.107 0.000 0.996 170 L CA -0.234 54.407 54.840 -0.332 0.000 0.831 170 L CB 1.881 43.546 42.059 -0.656 0.000 1.232 170 L HN 0.284 nan 8.230 nan 0.000 0.413 171 T N 1.679 116.255 114.554 0.036 0.000 2.797 171 T HA 0.516 4.865 4.350 -0.002 0.000 0.279 171 T C -0.787 174.067 174.700 0.258 0.000 0.991 171 T CA -0.413 61.705 62.100 0.031 0.000 0.979 171 T CB 0.956 69.794 68.868 -0.050 0.000 0.943 171 T HN 0.309 nan 8.240 nan 0.000 0.444 172 Y N 0.151 120.594 120.300 0.239 0.000 2.420 172 Y HA 0.595 5.143 4.550 -0.002 0.000 0.334 172 Y C 0.453 176.358 175.900 0.008 0.000 1.094 172 Y CA -1.491 56.665 58.100 0.093 0.000 1.126 172 Y CB 0.735 39.209 38.460 0.024 0.000 1.217 172 Y HN 0.454 nan 8.280 nan 0.000 0.462 173 D N 1.336 121.824 120.400 0.146 0.000 2.327 173 D HA 0.074 4.712 4.640 -0.002 0.000 0.205 173 D C -0.172 176.192 176.300 0.106 0.000 0.989 173 D CA 0.896 54.946 54.000 0.084 0.000 0.873 173 D CB 0.512 41.346 40.800 0.057 0.000 0.955 173 D HN 0.551 nan 8.370 nan 0.000 0.515 174 K N 0.255 120.728 120.400 0.122 0.000 2.502 174 K HA 0.559 4.877 4.320 -0.002 0.000 0.257 174 K C -1.308 175.213 176.600 -0.133 0.000 0.938 174 K CA -0.621 55.657 56.287 -0.015 0.000 0.819 174 K CB 3.272 35.745 32.500 -0.045 0.000 1.333 174 K HN -0.128 nan 8.250 nan 0.000 0.434 175 I N 2.078 122.454 120.570 -0.324 0.000 2.569 175 I HA 0.437 4.606 4.170 -0.002 0.000 0.290 175 I C -1.866 173.962 176.117 -0.481 0.000 1.088 175 I CA -0.708 60.366 61.300 -0.378 0.000 1.047 175 I CB 1.165 38.972 38.000 -0.321 0.000 1.237 175 I HN 0.568 nan 8.210 nan 0.000 0.421 176 Y N 6.464 126.745 120.300 -0.032 0.000 2.462 176 Y HA 0.400 4.949 4.550 -0.002 0.000 0.346 176 Y C -1.054 174.830 175.900 -0.028 0.000 0.976 176 Y CA -0.672 57.380 58.100 -0.080 0.000 1.044 176 Y CB 1.736 40.086 38.460 -0.183 0.000 1.230 176 Y HN 0.417 nan 8.280 nan 0.000 0.455 177 Y N 2.963 123.255 120.300 -0.014 0.000 2.356 177 Y HA 0.651 5.199 4.550 -0.002 0.000 0.334 177 Y C -1.345 174.456 175.900 -0.166 0.000 0.958 177 Y CA -1.839 56.216 58.100 -0.075 0.000 1.196 177 Y CB 0.731 39.160 38.460 -0.051 0.000 1.137 177 Y HN 0.358 nan 8.280 nan 0.000 0.485 178 V N 6.615 126.237 119.914 -0.487 0.000 2.311 178 V HA 0.519 4.638 4.120 -0.002 0.000 0.275 178 V C 0.502 176.033 176.094 -0.939 0.000 1.022 178 V CA -0.465 61.374 62.300 -0.767 0.000 0.830 178 V CB 1.039 32.373 31.823 -0.816 0.000 1.012 178 V HN 0.984 nan 8.190 nan 0.000 0.452 179 G N 3.457 111.705 108.800 -0.920 0.000 2.319 179 G HA2 0.511 4.470 3.960 -0.002 0.000 0.308 179 G HA3 0.511 4.470 3.960 -0.002 0.000 0.308 179 G C -0.490 174.233 174.900 -0.295 0.000 1.117 179 G CA -0.326 44.414 45.100 -0.600 0.000 0.903 179 G HN 0.693 nan 8.290 nan 0.000 0.436 180 E N 1.297 121.419 120.200 -0.131 0.000 2.174 180 E HA 0.369 4.718 4.350 -0.002 0.000 0.282 180 E C -0.586 175.994 176.600 -0.034 0.000 0.992 180 E CA -0.574 55.884 56.400 0.096 0.000 0.803 180 E CB 1.062 30.963 29.700 0.335 0.000 1.090 180 E HN 0.381 nan 8.360 nan 0.000 0.396 181 Q N 3.653 123.373 119.800 -0.135 0.000 2.330 181 Q HA 0.200 4.538 4.340 -0.002 0.000 0.269 181 Q C -1.781 173.933 176.000 -0.477 0.000 1.022 181 Q CA -0.823 54.763 55.803 -0.361 0.000 0.796 181 Q CB 1.305 29.699 28.738 -0.573 0.000 1.271 181 Q HN 0.523 nan 8.270 nan 0.000 0.450 182 D N 3.439 123.592 120.400 -0.412 0.000 2.280 182 D HA 0.300 4.938 4.640 -0.002 0.000 0.236 182 D C -0.868 175.153 176.300 -0.465 0.000 1.082 182 D CA -0.235 53.540 54.000 -0.374 0.000 0.834 182 D CB 0.472 41.156 40.800 -0.194 0.000 1.100 182 D HN 0.222 nan 8.370 nan 0.000 0.486 183 F N 1.117 120.914 119.950 -0.256 0.000 2.458 183 F HA 0.346 4.872 4.527 -0.003 0.000 0.330 183 F C -0.275 175.308 175.800 -0.362 0.000 1.082 183 F CA -1.011 56.888 58.000 -0.169 0.000 0.995 183 F CB 1.428 40.340 39.000 -0.147 0.000 1.170 183 F HN 0.211 nan 8.300 nan 0.000 0.478 184 Y N 1.609 122.069 120.300 0.267 0.000 2.748 184 Y HA 0.420 4.968 4.550 -0.003 0.000 0.359 184 Y C -0.452 175.544 175.900 0.160 0.000 1.030 184 Y CA -0.977 57.233 58.100 0.184 0.000 1.169 184 Y CB 0.601 39.140 38.460 0.133 0.000 1.127 184 Y HN 0.141 nan 8.280 nan 0.000 0.644 185 V N 5.162 125.202 119.914 0.210 0.000 2.479 185 V HA 0.132 4.250 4.120 -0.002 0.000 0.281 185 V C -1.805 174.452 176.094 0.271 0.000 1.031 185 V CA -1.647 60.732 62.300 0.132 0.000 1.038 185 V CB 0.386 32.098 31.823 -0.185 0.000 0.981 185 V HN 0.381 nan 8.190 nan 0.000 0.478 186 P HA 0.246 nan 4.420 nan 0.000 0.271 186 P C -0.757 176.719 177.300 0.293 0.000 1.216 186 P CA -0.246 63.010 63.100 0.261 0.000 0.771 186 P CB 0.843 32.690 31.700 0.245 0.000 0.864 187 K N 1.852 122.377 120.400 0.208 0.000 2.203 187 K HA 0.344 4.662 4.320 -0.002 0.000 0.251 187 K C 0.058 176.697 176.600 0.065 0.000 0.944 187 K CA -0.766 55.592 56.287 0.118 0.000 0.829 187 K CB 1.115 33.632 32.500 0.027 0.000 1.125 187 K HN 0.450 nan 8.250 nan 0.000 0.430 188 D N 0.274 120.688 120.400 0.023 0.000 2.478 188 D HA -0.016 4.623 4.640 -0.002 0.000 0.269 188 D C 0.800 177.098 176.300 -0.004 0.000 1.232 188 D CA -0.418 53.589 54.000 0.011 0.000 1.059 188 D CB 0.454 41.251 40.800 -0.006 0.000 1.104 188 D HN 0.417 nan 8.370 nan 0.000 0.566 189 E N -0.385 119.812 120.200 -0.005 0.000 2.204 189 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 189 E C 1.632 178.219 176.600 -0.021 0.000 0.990 189 E CA 1.232 57.627 56.400 -0.009 0.000 0.821 189 E CB -0.640 29.056 29.700 -0.007 0.000 0.750 189 E HN 0.554 nan 8.360 nan 0.000 0.477 190 A N 0.683 123.486 122.820 -0.028 0.000 2.238 190 A HA 0.370 4.689 4.320 -0.002 0.000 0.208 190 A C 1.773 179.321 177.584 -0.059 0.000 1.177 190 A CA 0.801 52.815 52.037 -0.039 0.000 0.804 190 A CB -0.420 18.558 19.000 -0.037 0.000 0.823 190 A HN 0.320 nan 8.150 nan 0.000 0.482 191 G N -0.647 108.113 108.800 -0.066 0.000 2.162 191 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.260 191 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.260 191 G C 0.040 174.828 174.900 -0.187 0.000 0.976 191 G CA 0.260 45.297 45.100 -0.106 0.000 0.655 191 G HN 0.534 nan 8.290 nan 0.000 0.533 192 N N -0.442 118.167 118.700 -0.152 0.000 2.476 192 N HA 0.517 5.255 4.740 -0.002 0.000 0.275 192 N C -0.340 175.083 175.510 -0.145 0.000 1.190 192 N CA -0.367 52.566 53.050 -0.195 0.000 0.977 192 N CB 0.520 38.951 38.487 -0.094 0.000 1.200 192 N HN 0.064 nan 8.380 nan 0.000 0.515 193 Y N 0.838 121.145 120.300 0.011 0.000 2.346 193 Y HA 0.157 4.706 4.550 -0.002 0.000 0.330 193 Y C 0.853 176.745 175.900 -0.014 0.000 1.178 193 Y CA 0.043 58.157 58.100 0.023 0.000 1.331 193 Y CB 0.539 39.018 38.460 0.031 0.000 1.253 193 Y HN 0.109 nan 8.280 nan 0.000 0.529 194 K N 3.209 123.710 120.400 0.167 0.000 2.110 194 K HA 0.484 4.803 4.320 -0.002 0.000 0.263 194 K C -0.594 175.924 176.600 -0.137 0.000 0.975 194 K CA -0.972 55.287 56.287 -0.046 0.000 0.895 194 K CB 1.424 33.864 32.500 -0.100 0.000 1.060 194 K HN 0.497 nan 8.250 nan 0.000 0.448 195 K N 1.455 121.663 120.400 -0.320 0.000 2.238 195 K HA 0.459 4.778 4.320 -0.002 0.000 0.239 195 K C -1.094 175.200 176.600 -0.511 0.000 0.987 195 K CA -0.807 55.341 56.287 -0.232 0.000 0.857 195 K CB 1.099 33.531 32.500 -0.114 0.000 1.154 195 K HN 0.383 nan 8.250 nan 0.000 0.439 196 Y N -0.301 120.079 120.300 0.134 0.000 2.615 196 Y HA 0.150 4.698 4.550 -0.003 0.000 0.341 196 Y C 1.003 177.078 175.900 0.292 0.000 1.089 196 Y CA -0.902 57.322 58.100 0.207 0.000 1.049 196 Y CB 1.447 40.056 38.460 0.248 0.000 1.296 196 Y HN 0.528 nan 8.280 nan 0.000 0.470 197 E N 0.514 120.910 120.200 0.327 0.000 2.076 197 E HA 0.010 4.359 4.350 -0.002 0.000 0.190 197 E C 0.238 176.921 176.600 0.140 0.000 0.979 197 E CA 1.362 57.886 56.400 0.208 0.000 0.807 197 E CB 0.116 29.888 29.700 0.120 0.000 0.761 197 E HN 0.752 nan 8.360 nan 0.000 0.454 198 T N -3.097 111.461 114.554 0.008 0.000 2.883 198 T HA 0.355 4.703 4.350 -0.002 0.000 0.296 198 T C -2.454 171.992 174.700 -0.424 0.000 1.117 198 T CA -1.915 60.031 62.100 -0.257 0.000 1.006 198 T CB 2.190 71.009 68.868 -0.082 0.000 1.191 198 T HN -0.357 nan 8.240 nan 0.000 0.508 199 P HA -0.017 nan 4.420 nan 0.000 0.213 199 P C 1.873 179.283 177.300 0.184 0.000 1.170 199 P CA 1.663 64.692 63.100 -0.117 0.000 0.902 199 P CB -0.453 31.217 31.700 -0.050 0.000 0.789 200 G N -0.488 108.401 108.800 0.149 0.000 2.501 200 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.220 200 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.220 200 G C 1.485 176.374 174.900 -0.018 0.000 1.114 200 G CA 0.476 45.626 45.100 0.084 0.000 0.757 200 G HN 0.333 nan 8.290 nan 0.000 0.559 201 E N -0.136 120.055 120.200 -0.016 0.000 2.358 201 E HA 0.206 4.555 4.350 -0.002 0.000 0.195 201 E C 2.312 178.843 176.600 -0.116 0.000 1.010 201 E CA 0.505 56.914 56.400 0.015 0.000 0.856 201 E CB 0.007 29.781 29.700 0.123 0.000 0.795 201 E HN 0.385 nan 8.360 nan 0.000 0.504 202 A N -0.503 122.099 122.820 -0.363 0.000 2.348 202 A HA 0.047 4.365 4.320 -0.002 0.000 0.224 202 A C 1.359 178.665 177.584 -0.463 0.000 1.227 202 A CA -0.350 51.189 52.037 -0.831 0.000 0.885 202 A CB -0.260 18.083 19.000 -1.095 0.000 0.933 202 A HN 0.378 nan 8.150 nan 0.000 0.506 203 Y N 1.518 121.485 120.300 -0.554 0.000 2.040 203 Y HA -0.318 4.231 4.550 -0.002 0.000 0.275 203 Y C 2.196 177.796 175.900 -0.499 0.000 1.171 203 Y CA 2.625 60.234 58.100 -0.819 0.000 1.123 203 Y CB -0.195 37.768 38.460 -0.828 0.000 0.963 203 Y HN 0.386 nan 8.280 nan 0.000 0.493 204 E N 0.267 120.307 120.200 -0.267 0.000 2.049 204 E HA -0.219 4.130 4.350 -0.002 0.000 0.198 204 E C 1.884 178.348 176.600 -0.227 0.000 1.007 204 E CA 1.864 58.136 56.400 -0.213 0.000 0.809 204 E CB -0.452 29.209 29.700 -0.065 0.000 0.749 204 E HN 0.523 nan 8.360 nan 0.000 0.450 205 D N -0.543 119.762 120.400 -0.158 0.000 2.178 205 D HA -0.057 4.582 4.640 -0.002 0.000 0.202 205 D C 1.749 177.982 176.300 -0.110 0.000 0.974 205 D CA 1.227 55.188 54.000 -0.064 0.000 0.841 205 D CB -0.302 40.552 40.800 0.091 0.000 0.953 205 D HN 0.204 nan 8.370 nan 0.000 0.478 206 A N 0.718 123.397 122.820 -0.234 0.000 1.883 206 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 206 A C 2.523 179.961 177.584 -0.244 0.000 1.186 206 A CA 1.359 53.286 52.037 -0.183 0.000 0.624 206 A CB -0.810 18.037 19.000 -0.256 0.000 0.822 206 A HN 0.145 nan 8.150 nan 0.000 0.444 207 V N 0.543 120.177 119.914 -0.467 0.000 2.343 207 V HA -0.272 3.846 4.120 -0.002 0.000 0.247 207 V C 2.566 178.537 176.094 -0.205 0.000 1.051 207 V CA 2.370 64.440 62.300 -0.383 0.000 1.036 207 V CB -0.689 30.838 31.823 -0.494 0.000 0.654 207 V HN 0.733 nan 8.190 nan 0.000 0.451 208 K N 0.504 120.810 120.400 -0.158 0.000 2.147 208 K HA -0.138 4.180 4.320 -0.002 0.000 0.205 208 K C 2.051 178.632 176.600 -0.032 0.000 1.049 208 K CA 1.519 57.761 56.287 -0.076 0.000 0.936 208 K CB -0.221 32.251 32.500 -0.048 0.000 0.722 208 K HN 0.432 nan 8.250 nan 0.000 0.446 209 A N 0.890 123.704 122.820 -0.010 0.000 1.970 209 A HA -0.020 4.298 4.320 -0.002 0.000 0.216 209 A C 2.020 179.633 177.584 0.048 0.000 1.170 209 A CA 0.908 52.992 52.037 0.078 0.000 0.645 209 A CB -0.272 18.821 19.000 0.155 0.000 0.816 209 A HN 0.312 nan 8.150 nan 0.000 0.447 210 M N -0.979 118.547 119.600 -0.123 0.000 2.254 210 M HA -0.055 4.424 4.480 -0.002 0.000 0.265 210 M C 2.044 178.192 176.300 -0.253 0.000 1.066 210 M CA 1.011 56.067 55.300 -0.407 0.000 1.123 210 M CB -0.174 32.186 32.600 -0.401 0.000 1.388 210 M HN 0.306 nan 8.290 nan 0.000 0.425 211 R N -0.101 120.322 120.500 -0.128 0.000 2.285 211 R HA -0.062 4.277 4.340 -0.002 0.000 0.213 211 R C 2.076 178.361 176.300 -0.025 0.000 1.068 211 R CA 1.549 57.604 56.100 -0.075 0.000 1.004 211 R CB -0.558 29.707 30.300 -0.059 0.000 0.873 211 R HN 0.490 nan 8.270 nan 0.000 0.467 212 T N -1.708 112.852 114.554 0.010 0.000 3.023 212 T HA 0.039 4.388 4.350 -0.002 0.000 0.266 212 T C 1.236 175.981 174.700 0.075 0.000 1.093 212 T CA 0.338 62.469 62.100 0.052 0.000 1.129 212 T CB -0.059 68.863 68.868 0.090 0.000 0.899 212 T HN 0.289 nan 8.240 nan 0.000 0.491 213 L N 0.093 121.367 121.223 0.085 0.000 4.696 213 L HA -0.145 4.194 4.340 -0.002 0.000 0.425 213 L C -0.468 176.538 176.870 0.226 0.000 1.115 213 L CA 0.761 55.679 54.840 0.130 0.000 0.996 213 L CB -2.596 39.502 42.059 0.064 0.000 2.077 213 L HN 0.391 nan 8.230 nan 0.000 0.792 214 T N 0.262 114.973 114.554 0.261 0.000 2.864 214 T HA 0.482 4.831 4.350 -0.002 0.000 0.310 214 T C -2.259 172.517 174.700 0.126 0.000 1.040 214 T CA -1.066 61.133 62.100 0.164 0.000 0.977 214 T CB 1.845 70.768 68.868 0.092 0.000 0.976 214 T HN -0.142 nan 8.240 nan 0.000 0.459 215 P HA 0.152 nan 4.420 nan 0.000 0.269 215 P C 1.123 178.316 177.300 -0.177 0.000 1.209 215 P CA -0.302 62.520 63.100 -0.463 0.000 0.776 215 P CB 0.591 31.987 31.700 -0.507 0.000 0.876 216 T N -1.665 112.831 114.554 -0.097 0.000 3.051 216 T HA 0.069 4.418 4.350 -0.002 0.000 0.255 216 T C 0.220 174.762 174.700 -0.264 0.000 1.085 216 T CA 0.730 62.817 62.100 -0.021 0.000 1.109 216 T CB -0.427 68.571 68.868 0.218 0.000 0.921 216 T HN 0.426 nan 8.240 nan 0.000 0.488 217 H N -0.547 118.463 119.070 -0.101 0.000 2.996 217 H HA 0.707 5.262 4.556 -0.002 0.000 0.368 217 H C -1.240 174.013 175.328 -0.125 0.000 1.185 217 H CA -1.086 54.922 56.048 -0.067 0.000 1.160 217 H CB 1.670 31.450 29.762 0.030 0.000 1.820 217 H HN 0.141 nan 8.280 nan 0.000 0.547 218 I N 2.757 123.303 120.570 -0.039 0.000 2.529 218 I HA 0.403 4.572 4.170 -0.002 0.000 0.284 218 I C -0.800 175.202 176.117 -0.192 0.000 1.088 218 I CA -0.936 60.275 61.300 -0.149 0.000 1.062 218 I CB 1.505 39.398 38.000 -0.179 0.000 1.218 218 I HN 0.387 nan 8.210 nan 0.000 0.442 219 V N 1.794 121.610 119.914 -0.164 0.000 3.102 219 V HA 0.658 4.777 4.120 -0.002 0.000 0.312 219 V C -1.217 174.843 176.094 -0.055 0.000 1.135 219 V CA -0.745 61.444 62.300 -0.185 0.000 1.022 219 V CB 2.549 34.357 31.823 -0.025 0.000 1.056 219 V HN 0.333 nan 8.190 nan 0.000 0.436 220 F N 1.505 121.375 119.950 -0.132 0.000 2.436 220 F HA 0.573 5.098 4.527 -0.002 0.000 0.340 220 F C 1.179 176.870 175.800 -0.181 0.000 1.113 220 F CA -0.777 57.112 58.000 -0.185 0.000 1.022 220 F CB 0.459 39.351 39.000 -0.180 0.000 1.128 220 F HN 0.944 nan 8.300 nan 0.000 0.466 221 N N 1.693 120.374 118.700 -0.032 0.000 2.735 221 N HA -0.234 4.504 4.740 -0.002 0.000 0.248 221 N C 1.050 176.537 175.510 -0.038 0.000 1.083 221 N CA 0.572 53.566 53.050 -0.093 0.000 0.703 221 N CB -0.697 37.713 38.487 -0.128 0.000 1.005 221 N HN 1.160 nan 8.380 nan 0.000 0.550 222 G N -1.964 106.842 108.800 0.009 0.000 2.234 222 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.260 222 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.260 222 G C 0.012 174.969 174.900 0.096 0.000 0.987 222 G CA 0.796 45.948 45.100 0.085 0.000 0.625 222 G HN 1.379 nan 8.290 nan 0.000 0.532 223 A N -1.456 121.384 122.820 0.033 0.000 2.597 223 A HA 0.753 5.072 4.320 -0.002 0.000 0.292 223 A C -0.188 177.383 177.584 -0.022 0.000 1.057 223 A CA 0.116 52.155 52.037 0.003 0.000 0.674 223 A CB 0.896 19.873 19.000 -0.039 0.000 1.278 223 A HN 1.470 nan 8.150 nan 0.000 0.416 224 V N 1.384 121.286 119.914 -0.019 0.000 2.617 224 V HA 0.372 4.491 4.120 -0.002 0.000 0.304 224 V C 1.741 177.809 176.094 -0.043 0.000 1.040 224 V CA 1.980 64.254 62.300 -0.042 0.000 1.149 224 V CB 0.411 32.229 31.823 -0.009 0.000 0.914 224 V HN 2.487 nan 8.190 nan 0.000 0.487 225 G N 3.885 112.644 108.800 -0.068 0.000 2.180 225 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.263 225 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.263 225 G C 1.016 175.904 174.900 -0.020 0.000 0.989 225 G CA 0.627 45.702 45.100 -0.042 0.000 0.692 225 G HN 1.441 nan 8.290 nan 0.000 0.526 226 A N -0.717 122.080 122.820 -0.038 0.000 2.024 226 A HA 0.296 4.615 4.320 -0.002 0.000 0.220 226 A C 1.935 179.494 177.584 -0.042 0.000 1.164 226 A CA 1.609 53.612 52.037 -0.057 0.000 0.643 226 A CB -0.102 18.857 19.000 -0.069 0.000 0.806 226 A HN 0.921 nan 8.150 nan 0.000 0.451 227 L N 0.590 121.795 121.223 -0.030 0.000 3.062 227 L HA 0.179 4.518 4.340 -0.002 0.000 0.255 227 L C 0.506 177.356 176.870 -0.034 0.000 1.274 227 L CA 0.008 54.815 54.840 -0.055 0.000 1.047 227 L CB 0.027 42.023 42.059 -0.106 0.000 1.402 227 L HN 0.439 nan 8.230 nan 0.000 0.550 228 T N -4.315 110.252 114.554 0.021 0.000 2.940 228 T HA 0.765 5.113 4.350 -0.002 0.000 0.288 228 T C 0.925 175.725 174.700 0.167 0.000 1.045 228 T CA 0.142 62.303 62.100 0.102 0.000 1.018 228 T CB 2.515 71.412 68.868 0.048 0.000 1.151 228 T HN 0.266 nan 8.240 nan 0.000 0.529 229 G N 1.557 110.496 108.800 0.233 0.000 2.634 229 G HA2 -0.416 3.542 3.960 -0.002 0.000 0.318 229 G HA3 -0.416 3.542 3.960 -0.002 0.000 0.318 229 G C 0.669 175.596 174.900 0.045 0.000 1.207 229 G CA 1.150 46.320 45.100 0.117 0.000 0.987 229 G HN 0.961 nan 8.290 nan 0.000 0.547 230 D N -0.588 119.807 120.400 -0.008 0.000 2.144 230 D HA -0.023 4.615 4.640 -0.002 0.000 0.199 230 D C 1.905 178.081 176.300 -0.207 0.000 0.984 230 D CA 1.419 55.341 54.000 -0.130 0.000 0.834 230 D CB -0.127 40.538 40.800 -0.224 0.000 0.955 230 D HN 0.516 nan 8.370 nan 0.000 0.465 231 H N -0.318 118.766 119.070 0.024 0.000 2.555 231 H HA 0.403 4.957 4.556 -0.003 0.000 0.283 231 H C 0.211 175.496 175.328 -0.072 0.000 1.037 231 H CA -0.002 56.047 56.048 0.001 0.000 1.169 231 H CB -0.426 29.334 29.762 -0.003 0.000 1.375 231 H HN 0.069 nan 8.280 nan 0.000 0.582 232 A N 1.230 124.055 122.820 0.009 0.000 2.425 232 A HA 0.256 4.574 4.320 -0.002 0.000 0.242 232 A C 0.611 178.055 177.584 -0.233 0.000 1.077 232 A CA -0.407 51.590 52.037 -0.068 0.000 0.781 232 A CB 0.263 19.281 19.000 0.030 0.000 1.020 232 A HN 0.352 nan 8.150 nan 0.000 0.494 233 L N 1.188 122.090 121.223 -0.535 0.000 2.452 233 L HA 0.406 4.744 4.340 -0.002 0.000 0.267 233 L C 0.971 177.585 176.870 -0.426 0.000 1.188 233 L CA -0.056 54.222 54.840 -0.937 0.000 0.821 233 L CB 0.628 41.533 42.059 -1.923 0.000 1.102 233 L HN 0.892 nan 8.230 nan 0.000 0.470 234 T N -0.507 113.975 114.554 -0.120 0.000 2.893 234 T HA 0.876 5.224 4.350 -0.002 0.000 0.291 234 T C -0.619 174.275 174.700 0.322 0.000 1.028 234 T CA -0.649 61.539 62.100 0.146 0.000 0.995 234 T CB 2.283 71.239 68.868 0.147 0.000 1.051 234 T HN 0.872 nan 8.240 nan 0.000 0.470 235 A N 0.955 123.874 122.820 0.166 0.000 2.601 235 A HA 0.953 5.271 4.320 -0.002 0.000 0.291 235 A C -0.996 176.564 177.584 -0.041 0.000 1.075 235 A CA -0.714 51.383 52.037 0.101 0.000 0.671 235 A CB 0.982 20.023 19.000 0.069 0.000 1.277 235 A HN 1.721 nan 8.150 nan 0.000 0.417 236 A N -0.049 122.774 122.820 0.005 0.000 2.380 236 A HA 0.719 5.037 4.320 -0.002 0.000 0.315 236 A C -0.286 177.312 177.584 0.024 0.000 1.101 236 A CA -0.536 51.502 52.037 0.003 0.000 0.771 236 A CB 0.970 19.991 19.000 0.035 0.000 1.287 236 A HN 1.635 nan 8.150 nan 0.000 0.436 237 V N 1.508 121.442 119.914 0.033 0.000 2.557 237 V HA 0.367 4.486 4.120 -0.002 0.000 0.301 237 V C 1.588 177.721 176.094 0.065 0.000 1.026 237 V CA 2.205 64.549 62.300 0.073 0.000 1.137 237 V CB 0.126 31.993 31.823 0.073 0.000 0.917 237 V HN 2.048 nan 8.190 nan 0.000 0.484 238 G N 3.698 112.538 108.800 0.065 0.000 2.232 238 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.226 238 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.226 238 G C 0.079 175.000 174.900 0.035 0.000 0.996 238 G CA 0.043 45.166 45.100 0.037 0.000 0.626 238 G HN 0.654 nan 8.290 nan 0.000 0.509 239 E N 0.909 121.147 120.200 0.064 0.000 2.338 239 E HA 0.485 4.833 4.350 -0.002 0.000 0.272 239 E C 0.191 176.797 176.600 0.010 0.000 1.029 239 E CA -0.406 56.031 56.400 0.062 0.000 0.872 239 E CB 0.546 30.306 29.700 0.101 0.000 1.015 239 E HN 0.286 nan 8.360 nan 0.000 0.417 240 R N 1.384 121.862 120.500 -0.037 0.000 2.265 240 R HA 0.296 4.635 4.340 -0.002 0.000 0.314 240 R C -0.814 175.324 176.300 -0.270 0.000 1.053 240 R CA -0.302 55.657 56.100 -0.235 0.000 0.931 240 R CB 0.917 31.160 30.300 -0.096 0.000 1.024 240 R HN 0.185 nan 8.270 nan 0.000 0.457 241 V N 4.524 124.195 119.914 -0.404 0.000 2.540 241 V HA 0.389 4.507 4.120 -0.002 0.000 0.302 241 V C -0.875 175.025 176.094 -0.323 0.000 1.035 241 V CA -0.973 61.210 62.300 -0.194 0.000 0.873 241 V CB 1.837 33.724 31.823 0.106 0.000 0.992 241 V HN 0.499 nan 8.190 nan 0.000 0.428 242 L N 5.889 126.960 121.223 -0.253 0.000 2.307 242 L HA 0.723 5.061 4.340 -0.002 0.000 0.284 242 L C -0.581 176.262 176.870 -0.044 0.000 1.023 242 L CA 0.055 54.783 54.840 -0.187 0.000 0.810 242 L CB 1.764 43.547 42.059 -0.461 0.000 1.231 242 L HN 0.456 nan 8.230 nan 0.000 0.423 243 V N 6.070 126.042 119.914 0.097 0.000 2.376 243 V HA 0.384 4.502 4.120 -0.002 0.000 0.287 243 V C -0.294 175.925 176.094 0.209 0.000 1.015 243 V CA -0.727 61.661 62.300 0.148 0.000 0.834 243 V CB 1.585 33.495 31.823 0.144 0.000 1.001 243 V HN 0.518 nan 8.190 nan 0.000 0.428 244 V N 4.815 124.841 119.914 0.187 0.000 2.461 244 V HA 0.370 4.488 4.120 -0.002 0.000 0.275 244 V C -0.197 176.110 176.094 0.355 0.000 1.047 244 V CA -0.289 62.162 62.300 0.253 0.000 0.955 244 V CB 0.989 32.913 31.823 0.168 0.000 0.988 244 V HN 0.933 nan 8.190 nan 0.000 0.471 245 H N 3.079 122.305 119.070 0.259 0.000 2.589 245 H HA 0.692 5.247 4.556 -0.003 0.000 0.351 245 H C -0.249 175.198 175.328 0.197 0.000 1.074 245 H CA -0.263 55.909 56.048 0.208 0.000 1.203 245 H CB 1.588 31.505 29.762 0.257 0.000 1.558 245 H HN 0.793 nan 8.280 nan 0.000 0.522 246 S N 4.427 120.384 115.700 0.429 0.000 2.632 246 S HA 0.454 4.923 4.470 -0.002 0.000 0.289 246 S C -1.218 173.526 174.600 0.241 0.000 1.115 246 S CA -0.986 57.395 58.200 0.301 0.000 0.889 246 S CB 2.561 65.903 63.200 0.236 0.000 1.116 246 S HN 0.610 nan 8.310 nan 0.000 0.486 247 Q N 0.171 120.059 119.800 0.145 0.000 2.444 247 Q HA 0.489 4.828 4.340 -0.002 0.000 0.239 247 Q C 0.098 176.125 176.000 0.045 0.000 0.853 247 Q CA -0.267 55.590 55.803 0.089 0.000 0.856 247 Q CB 1.590 30.388 28.738 0.100 0.000 1.413 247 Q HN 0.978 nan 8.270 nan 0.000 0.437 248 A N 3.098 125.918 122.820 0.000 0.000 2.066 248 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 248 A C 1.239 178.792 177.584 -0.052 0.000 1.157 248 A CA 1.795 53.809 52.037 -0.039 0.000 0.670 248 A CB 0.142 19.088 19.000 -0.090 0.000 0.804 248 A HN 0.623 nan 8.150 nan 0.000 0.453 249 N N -1.990 116.698 118.700 -0.021 0.000 2.211 249 N HA 0.129 4.867 4.740 -0.002 0.000 0.216 249 N C 0.210 175.739 175.510 0.031 0.000 1.240 249 N CA -0.044 53.003 53.050 -0.005 0.000 0.895 249 N CB 0.501 38.992 38.487 0.005 0.000 1.102 249 N HN 0.325 nan 8.380 nan 0.000 0.498 250 R N 0.276 120.798 120.500 0.037 0.000 2.698 250 R HA 0.251 4.589 4.340 -0.002 0.000 0.275 250 R C -1.432 174.887 176.300 0.031 0.000 1.001 250 R CA -0.625 55.501 56.100 0.043 0.000 0.896 250 R CB 0.962 31.298 30.300 0.059 0.000 1.218 250 R HN 0.048 nan 8.270 nan 0.000 0.462 251 D N 1.327 121.741 120.400 0.023 0.000 2.449 251 D HA 0.072 4.710 4.640 -0.002 0.000 0.236 251 D C -0.168 176.128 176.300 -0.007 0.000 1.149 251 D CA 0.900 54.907 54.000 0.010 0.000 0.878 251 D CB 1.412 42.215 40.800 0.005 0.000 1.198 251 D HN 0.412 nan 8.370 nan 0.000 0.446 252 T N 0.007 114.541 114.554 -0.032 0.000 2.883 252 T HA 0.593 4.941 4.350 -0.002 0.000 0.296 252 T C -1.375 173.230 174.700 -0.157 0.000 1.117 252 T CA -1.021 61.034 62.100 -0.076 0.000 1.006 252 T CB 1.028 69.865 68.868 -0.052 0.000 1.191 252 T HN 0.504 nan 8.240 nan 0.000 0.508 253 R N 2.336 122.708 120.500 -0.212 0.000 2.607 253 R HA 0.415 4.754 4.340 -0.002 0.000 0.278 253 R C -3.231 172.785 176.300 -0.474 0.000 1.637 253 R CA -1.858 54.058 56.100 -0.307 0.000 1.325 253 R CB 0.844 31.040 30.300 -0.173 0.000 1.211 253 R HN 0.319 nan 8.270 nan 0.000 0.565 254 P HA 0.015 nan 4.420 nan 0.000 0.268 254 P C -1.091 175.516 177.300 -1.154 0.000 1.205 254 P CA 0.174 62.676 63.100 -0.996 0.000 0.771 254 P CB 0.422 31.542 31.700 -0.967 0.000 0.858 255 H N 1.679 120.241 119.070 -0.848 0.000 3.042 255 H HA 0.485 5.039 4.556 -0.002 0.000 0.345 255 H C -1.783 173.392 175.328 -0.254 0.000 1.052 255 H CA -0.829 54.912 56.048 -0.511 0.000 1.311 255 H CB 0.707 30.366 29.762 -0.172 0.000 1.810 255 H HN 0.162 nan 8.280 nan 0.000 0.505 256 L N 6.891 127.766 121.223 -0.579 0.000 2.270 256 L HA 0.400 4.739 4.340 -0.002 0.000 0.286 256 L C -0.780 175.975 176.870 -0.192 0.000 1.059 256 L CA -0.217 54.543 54.840 -0.133 0.000 0.839 256 L CB -0.120 41.884 42.059 -0.092 0.000 1.221 256 L HN 0.646 nan 8.230 nan 0.000 0.431 257 I N 6.483 127.172 120.570 0.199 0.000 2.664 257 I HA 0.145 4.313 4.170 -0.002 0.000 0.284 257 I C 1.472 177.716 176.117 0.212 0.000 1.154 257 I CA 1.065 62.539 61.300 0.291 0.000 1.402 257 I CB -0.170 38.019 38.000 0.314 0.000 1.395 257 I HN 0.931 nan 8.210 nan 0.000 0.545 258 G N 4.226 113.103 108.800 0.128 0.000 2.217 258 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.246 258 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.246 258 G C 0.331 175.370 174.900 0.232 0.000 0.990 258 G CA -0.151 45.012 45.100 0.105 0.000 0.627 258 G HN 0.992 nan 8.290 nan 0.000 0.522 259 G N -1.485 107.317 108.800 0.003 0.000 3.251 259 G HA2 0.775 4.733 3.960 -0.002 0.000 0.248 259 G HA3 0.775 4.733 3.960 -0.002 0.000 0.248 259 G C -0.853 173.598 174.900 -0.748 0.000 1.320 259 G CA -0.128 44.775 45.100 -0.328 0.000 0.982 259 G HN 0.577 nan 8.290 nan 0.000 0.575 260 H N -2.506 116.102 119.070 -0.771 0.000 2.947 260 H HA 0.582 5.136 4.556 -0.002 0.000 0.290 260 H C -0.016 175.144 175.328 -0.280 0.000 1.430 260 H CA -0.099 55.763 56.048 -0.309 0.000 1.189 260 H CB 1.651 31.379 29.762 -0.057 0.000 1.875 260 H HN 0.780 nan 8.280 nan 0.000 0.568 261 G N 0.263 109.109 108.800 0.076 0.000 3.005 261 G HA2 0.141 4.099 3.960 -0.002 0.000 0.342 261 G HA3 0.141 4.099 3.960 -0.002 0.000 0.342 261 G C -0.218 174.598 174.900 -0.139 0.000 1.101 261 G CA -0.372 44.612 45.100 -0.193 0.000 1.225 261 G HN 0.521 nan 8.290 nan 0.000 0.462 262 D N 1.129 121.531 120.400 0.002 0.000 2.106 262 D HA -0.109 4.529 4.640 -0.002 0.000 0.191 262 D C -0.098 175.802 176.300 -0.666 0.000 0.997 262 D CA 1.668 55.506 54.000 -0.270 0.000 0.834 262 D CB 0.070 40.773 40.800 -0.162 0.000 0.956 262 D HN 0.473 nan 8.370 nan 0.000 0.448 263 Y N -0.933 119.288 120.300 -0.131 0.000 2.338 263 Y HA 0.475 5.024 4.550 -0.002 0.000 0.333 263 Y C -0.315 175.274 175.900 -0.519 0.000 0.968 263 Y CA -0.835 57.027 58.100 -0.398 0.000 1.123 263 Y CB 2.197 40.364 38.460 -0.488 0.000 1.165 263 Y HN -0.391 nan 8.280 nan 0.000 0.452 264 V N 2.625 122.202 119.914 -0.561 0.000 2.709 264 V HA 0.339 4.457 4.120 -0.002 0.000 0.308 264 V C -1.132 174.645 176.094 -0.528 0.000 1.062 264 V CA -1.137 60.827 62.300 -0.560 0.000 0.901 264 V CB 2.312 33.686 31.823 -0.749 0.000 1.003 264 V HN 0.762 nan 8.190 nan 0.000 0.425 265 W N 3.374 124.627 121.300 -0.079 0.000 2.374 265 W HA 0.426 5.085 4.660 -0.002 0.000 0.302 265 W C 0.930 177.414 176.519 -0.059 0.000 0.942 265 W CA -0.403 56.928 57.345 -0.023 0.000 1.666 265 W CB 1.314 30.810 29.460 0.060 0.000 1.593 265 W HN 0.844 nan 8.180 nan 0.000 0.412 266 A N 1.672 124.538 122.820 0.076 0.000 1.908 266 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 266 A C 1.903 179.566 177.584 0.130 0.000 1.181 266 A CA 2.554 54.674 52.037 0.137 0.000 0.627 266 A CB -0.564 18.531 19.000 0.158 0.000 0.818 266 A HN 0.407 nan 8.150 nan 0.000 0.445 267 T N -4.252 110.352 114.554 0.082 0.000 3.122 267 T HA 0.424 4.772 4.350 -0.002 0.000 0.250 267 T C 1.275 175.932 174.700 -0.071 0.000 1.067 267 T CA 0.924 63.037 62.100 0.022 0.000 0.966 267 T CB -0.015 68.860 68.868 0.011 0.000 1.002 267 T HN 1.664 nan 8.240 nan 0.000 0.542 268 G N 2.082 110.853 108.800 -0.048 0.000 2.187 268 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.261 268 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.261 268 G C -0.070 174.433 174.900 -0.661 0.000 1.000 268 G CA -0.007 44.924 45.100 -0.283 0.000 0.718 268 G HN 0.546 nan 8.290 nan 0.000 0.519 269 K N 0.175 120.330 120.400 -0.409 0.000 2.292 269 K HA 0.457 4.776 4.320 -0.002 0.000 0.270 269 K C 0.700 177.144 176.600 -0.260 0.000 1.062 269 K CA -1.153 54.868 56.287 -0.444 0.000 0.916 269 K CB 0.503 32.876 32.500 -0.213 0.000 1.166 269 K HN 0.016 nan 8.250 nan 0.000 0.458 270 F N 1.024 120.835 119.950 -0.231 0.000 2.494 270 F HA -0.051 4.474 4.527 -0.002 0.000 0.298 270 F C 1.824 177.610 175.800 -0.023 0.000 1.106 270 F CA 0.732 58.559 58.000 -0.287 0.000 1.452 270 F CB -0.324 38.443 39.000 -0.389 0.000 1.085 270 F HN 0.330 nan 8.300 nan 0.000 0.569 271 R N 0.087 120.680 120.500 0.156 0.000 2.307 271 R HA 0.017 4.355 4.340 -0.002 0.000 0.199 271 R C 0.012 176.406 176.300 0.157 0.000 1.000 271 R CA 0.237 56.422 56.100 0.140 0.000 1.023 271 R CB -0.273 30.084 30.300 0.095 0.000 0.908 271 R HN 0.229 nan 8.270 nan 0.000 0.473 272 N N 1.973 120.797 118.700 0.206 0.000 2.456 272 N HA 0.211 4.950 4.740 -0.002 0.000 0.288 272 N C -2.496 173.194 175.510 0.301 0.000 1.059 272 N CA -1.483 51.688 53.050 0.201 0.000 0.946 272 N CB 1.450 40.039 38.487 0.170 0.000 1.150 272 N HN -0.028 nan 8.380 nan 0.000 0.479 273 P HA 0.127 nan 4.420 nan 0.000 0.268 273 P C -2.527 174.754 177.300 -0.031 0.000 1.205 273 P CA -0.763 62.413 63.100 0.126 0.000 0.771 273 P CB -0.005 31.725 31.700 0.050 0.000 0.858 274 P HA 0.146 nan 4.420 nan 0.000 0.274 274 P C -0.449 176.625 177.300 -0.377 0.000 1.237 274 P CA 0.041 62.673 63.100 -0.780 0.000 0.793 274 P CB 0.785 31.647 31.700 -1.397 0.000 0.977 275 D N 1.147 121.327 120.400 -0.366 0.000 2.264 275 D HA 0.326 4.965 4.640 -0.002 0.000 0.249 275 D C 0.337 176.488 176.300 -0.247 0.000 1.070 275 D CA -0.059 53.809 54.000 -0.220 0.000 0.912 275 D CB 0.972 41.673 40.800 -0.164 0.000 1.193 275 D HN 0.240 nan 8.370 nan 0.000 0.427 276 L N 0.833 121.941 121.223 -0.191 0.000 2.352 276 L HA 0.246 4.584 4.340 -0.002 0.000 0.269 276 L C 0.453 177.207 176.870 -0.193 0.000 1.034 276 L CA -0.908 53.782 54.840 -0.250 0.000 0.806 276 L CB 0.861 42.792 42.059 -0.214 0.000 1.244 276 L HN 0.276 nan 8.230 nan 0.000 0.447 277 D N 0.464 120.728 120.400 -0.227 0.000 2.733 277 D HA -0.160 4.478 4.640 -0.002 0.000 0.232 277 D C -0.043 176.256 176.300 -0.002 0.000 1.161 277 D CA 0.832 54.750 54.000 -0.137 0.000 0.653 277 D CB -0.691 40.021 40.800 -0.147 0.000 1.052 277 D HN 0.487 nan 8.370 nan 0.000 0.424 278 Q N 0.198 120.003 119.800 0.009 0.000 2.337 278 Q HA 0.066 4.404 4.340 -0.002 0.000 0.270 278 Q C 1.783 177.973 176.000 0.318 0.000 1.002 278 Q CA 0.328 56.222 55.803 0.153 0.000 0.888 278 Q CB 0.835 29.658 28.738 0.142 0.000 1.222 278 Q HN 0.605 nan 8.270 nan 0.000 0.400 279 E N 0.917 121.293 120.200 0.294 0.000 2.102 279 E HA 0.041 4.390 4.350 -0.002 0.000 0.190 279 E C -0.259 176.495 176.600 0.257 0.000 0.971 279 E CA 0.571 57.122 56.400 0.251 0.000 0.821 279 E CB 0.418 30.236 29.700 0.196 0.000 0.777 279 E HN 0.379 nan 8.360 nan 0.000 0.460 280 T N 0.482 115.173 114.554 0.228 0.000 2.923 280 T HA 0.465 4.814 4.350 -0.002 0.000 0.311 280 T C -1.872 172.923 174.700 0.158 0.000 1.183 280 T CA -0.791 61.297 62.100 -0.020 0.000 1.020 280 T CB 1.285 70.072 68.868 -0.135 0.000 1.165 280 T HN 0.398 nan 8.240 nan 0.000 0.482 281 W N 2.135 123.426 121.300 -0.015 0.000 3.032 281 W HA 0.798 5.457 4.660 -0.002 0.000 0.335 281 W C -1.694 174.805 176.519 -0.033 0.000 1.154 281 W CA -1.304 56.029 57.345 -0.020 0.000 1.204 281 W CB 0.952 30.407 29.460 -0.009 0.000 1.416 281 W HN 0.447 nan 8.180 nan 0.000 0.521 282 L N 4.536 125.838 121.223 0.132 0.000 2.265 282 L HA 0.526 4.865 4.340 -0.002 0.000 0.288 282 L C -0.847 176.078 176.870 0.091 0.000 1.058 282 L CA -0.816 54.048 54.840 0.040 0.000 0.809 282 L CB 0.657 42.735 42.059 0.032 0.000 1.179 282 L HN 0.698 nan 8.230 nan 0.000 0.429 283 I N 7.678 128.268 120.570 0.034 0.000 2.359 283 I HA 0.282 4.450 4.170 -0.002 0.000 0.284 283 I C -2.065 174.073 176.117 0.034 0.000 1.018 283 I CA -1.922 59.415 61.300 0.061 0.000 1.173 283 I CB 1.698 39.721 38.000 0.039 0.000 1.326 283 I HN 0.425 nan 8.210 nan 0.000 0.462 284 P HA 0.005 nan 4.420 nan 0.000 0.268 284 P C 0.289 177.619 177.300 0.049 0.000 1.208 284 P CA -0.148 62.976 63.100 0.041 0.000 0.777 284 P CB 0.511 32.237 31.700 0.043 0.000 0.875 285 G N 1.010 109.836 108.800 0.044 0.000 2.340 285 G HA2 0.353 4.311 3.960 -0.002 0.000 0.245 285 G HA3 0.353 4.311 3.960 -0.002 0.000 0.245 285 G C 0.868 175.811 174.900 0.072 0.000 1.294 285 G CA 0.249 45.378 45.100 0.049 0.000 0.896 285 G HN 0.890 nan 8.290 nan 0.000 0.522 286 G N 1.193 110.047 108.800 0.090 0.000 2.132 286 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.228 286 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.228 286 G C 0.265 175.303 174.900 0.230 0.000 1.000 286 G CA 0.443 45.654 45.100 0.184 0.000 0.693 286 G HN 1.209 nan 8.290 nan 0.000 0.515 287 T N -0.691 113.945 114.554 0.136 0.000 2.896 287 T HA 0.847 5.195 4.350 -0.002 0.000 0.297 287 T C -0.217 174.534 174.700 0.085 0.000 1.108 287 T CA 0.130 62.298 62.100 0.112 0.000 1.004 287 T CB 2.237 71.149 68.868 0.073 0.000 1.159 287 T HN 1.568 nan 8.240 nan 0.000 0.499 288 A N 0.631 123.477 122.820 0.043 0.000 2.355 288 A HA 0.915 5.234 4.320 -0.002 0.000 0.317 288 A C 0.058 177.665 177.584 0.039 0.000 1.094 288 A CA -0.616 51.455 52.037 0.057 0.000 0.764 288 A CB 1.351 20.353 19.000 0.002 0.000 1.230 288 A HN 1.106 nan 8.150 nan 0.000 0.448 289 G N -0.293 108.594 108.800 0.144 0.000 2.537 289 G HA2 0.811 4.769 3.960 -0.002 0.000 0.308 289 G HA3 0.811 4.769 3.960 -0.002 0.000 0.308 289 G C -0.705 174.341 174.900 0.244 0.000 1.237 289 G CA -0.114 45.093 45.100 0.178 0.000 0.968 289 G HN 1.713 nan 8.290 nan 0.000 0.481 290 A N -0.712 122.278 122.820 0.284 0.000 2.398 290 A HA 0.896 5.214 4.320 -0.002 0.000 0.301 290 A C -0.323 177.480 177.584 0.364 0.000 1.041 290 A CA -0.072 52.179 52.037 0.357 0.000 0.711 290 A CB 1.579 20.827 19.000 0.413 0.000 1.240 290 A HN 2.022 nan 8.150 nan 0.000 0.420 291 A N 1.404 124.391 122.820 0.278 0.000 2.355 291 A HA 0.798 5.116 4.320 -0.002 0.000 0.317 291 A C -1.358 176.386 177.584 0.267 0.000 1.094 291 A CA -0.407 51.688 52.037 0.096 0.000 0.764 291 A CB 0.875 19.804 19.000 -0.118 0.000 1.230 291 A HN 1.403 nan 8.150 nan 0.000 0.448 292 F N 2.333 122.359 119.950 0.127 0.000 2.467 292 F HA 0.691 5.216 4.527 -0.003 0.000 0.336 292 F C -1.241 174.658 175.800 0.166 0.000 1.123 292 F CA -0.651 57.470 58.000 0.202 0.000 0.964 292 F CB 1.348 40.551 39.000 0.338 0.000 1.136 292 F HN 0.601 nan 8.300 nan 0.000 0.447 293 Y N 3.287 123.446 120.300 -0.235 0.000 2.534 293 Y HA 0.530 5.079 4.550 -0.002 0.000 0.345 293 Y C -1.151 174.496 175.900 -0.423 0.000 1.031 293 Y CA -0.978 56.958 58.100 -0.272 0.000 1.022 293 Y CB 2.176 40.370 38.460 -0.443 0.000 1.292 293 Y HN 0.520 nan 8.280 nan 0.000 0.459 294 T N 6.713 120.630 114.554 -1.061 0.000 2.809 294 T HA 0.387 4.735 4.350 -0.002 0.000 0.296 294 T C -0.891 173.158 174.700 -1.084 0.000 1.015 294 T CA -0.341 61.308 62.100 -0.752 0.000 0.954 294 T CB -0.252 68.437 68.868 -0.298 0.000 0.950 294 T HN 0.331 nan 8.240 nan 0.000 0.450 295 F N 2.445 122.042 119.950 -0.587 0.000 2.538 295 F HA 0.277 4.802 4.527 -0.003 0.000 0.371 295 F C 1.623 177.308 175.800 -0.193 0.000 1.087 295 F CA -0.286 57.486 58.000 -0.380 0.000 1.250 295 F CB 0.773 39.612 39.000 -0.268 0.000 1.110 295 F HN 0.433 nan 8.300 nan 0.000 0.570 296 R N 0.066 120.638 120.500 0.121 0.000 2.257 296 R HA 0.179 4.518 4.340 -0.002 0.000 0.195 296 R C -0.330 176.080 176.300 0.184 0.000 0.921 296 R CA 0.369 56.540 56.100 0.119 0.000 1.069 296 R CB 0.305 30.662 30.300 0.095 0.000 1.115 296 R HN 0.452 nan 8.270 nan 0.000 0.571 297 Q N 0.613 120.595 119.800 0.303 0.000 2.365 297 Q HA 0.413 4.752 4.340 -0.002 0.000 0.269 297 Q C -2.477 173.730 176.000 0.345 0.000 1.061 297 Q CA -2.383 53.591 55.803 0.284 0.000 0.816 297 Q CB 1.972 30.880 28.738 0.283 0.000 1.325 297 Q HN 0.003 nan 8.270 nan 0.000 0.446 298 P HA 0.512 nan 4.420 nan 0.000 0.277 298 P C -0.060 177.368 177.300 0.212 0.000 1.271 298 P CA 0.179 63.389 63.100 0.183 0.000 0.795 298 P CB 0.963 32.722 31.700 0.098 0.000 1.101 299 G N -1.642 107.260 108.800 0.170 0.000 2.343 299 G HA2 0.034 3.992 3.960 -0.002 0.000 0.465 299 G HA3 0.034 3.992 3.960 -0.002 0.000 0.465 299 G C -1.619 173.371 174.900 0.151 0.000 1.282 299 G CA -0.682 44.476 45.100 0.095 0.000 0.996 299 G HN 0.393 nan 8.290 nan 0.000 0.521 300 V N 1.392 121.332 119.914 0.044 0.000 2.334 300 V HA 0.469 4.587 4.120 -0.002 0.000 0.267 300 V C -0.667 175.507 176.094 0.132 0.000 1.040 300 V CA -0.420 61.939 62.300 0.098 0.000 0.866 300 V CB 0.158 31.956 31.823 -0.041 0.000 1.019 300 V HN 0.517 nan 8.190 nan 0.000 0.468 301 Y N 3.021 123.450 120.300 0.216 0.000 2.326 301 Y HA 0.647 5.195 4.550 -0.002 0.000 0.337 301 Y C 0.672 176.828 175.900 0.427 0.000 1.023 301 Y CA -0.590 57.693 58.100 0.305 0.000 1.143 301 Y CB 1.283 39.963 38.460 0.366 0.000 1.183 301 Y HN 0.661 nan 8.280 nan 0.000 0.485 302 A N 3.477 126.607 122.820 0.517 0.000 2.316 302 A HA 0.461 4.780 4.320 -0.002 0.000 0.284 302 A C -1.700 176.195 177.584 0.518 0.000 1.115 302 A CA -0.426 51.936 52.037 0.542 0.000 0.812 302 A CB 0.175 19.455 19.000 0.467 0.000 1.064 302 A HN 0.710 nan 8.150 nan 0.000 0.489 303 Y N 2.568 123.064 120.300 0.327 0.000 2.328 303 Y HA 0.495 5.044 4.550 -0.002 0.000 0.333 303 Y C -0.186 175.880 175.900 0.277 0.000 0.958 303 Y CA -0.597 57.676 58.100 0.288 0.000 1.167 303 Y CB 1.458 40.087 38.460 0.282 0.000 1.151 303 Y HN 0.807 nan 8.280 nan 0.000 0.470 304 V N 3.046 122.898 119.914 -0.103 0.000 3.141 304 V HA 0.606 4.724 4.120 -0.002 0.000 0.312 304 V C -1.053 174.953 176.094 -0.147 0.000 1.157 304 V CA -1.157 61.082 62.300 -0.102 0.000 1.041 304 V CB 2.060 33.730 31.823 -0.255 0.000 1.071 304 V HN 0.785 nan 8.190 nan 0.000 0.441 305 N N 0.942 119.570 118.700 -0.119 0.000 2.419 305 N HA 0.195 4.934 4.740 -0.002 0.000 0.264 305 N C 0.305 175.704 175.510 -0.185 0.000 1.031 305 N CA -0.102 52.882 53.050 -0.110 0.000 0.951 305 N CB 0.540 38.964 38.487 -0.105 0.000 1.101 305 N HN 0.960 nan 8.380 nan 0.000 0.488 306 H N 3.117 122.063 119.070 -0.206 0.000 2.612 306 H HA 0.015 4.569 4.556 -0.003 0.000 0.285 306 H C -0.420 174.825 175.328 -0.139 0.000 1.066 306 H CA 0.287 56.225 56.048 -0.183 0.000 1.180 306 H CB -0.180 29.455 29.762 -0.212 0.000 1.312 306 H HN 0.616 nan 8.280 nan 0.000 0.606 307 N N 0.852 119.490 118.700 -0.103 0.000 2.645 307 N HA 0.060 4.798 4.740 -0.002 0.000 0.233 307 N C 1.199 176.621 175.510 -0.145 0.000 1.058 307 N CA -0.311 52.694 53.050 -0.075 0.000 0.942 307 N CB 0.364 38.812 38.487 -0.065 0.000 1.210 307 N HN 0.176 nan 8.380 nan 0.000 0.512 308 L N 2.698 123.820 121.223 -0.168 0.000 2.151 308 L HA -0.291 4.048 4.340 -0.002 0.000 0.215 308 L C 1.796 178.653 176.870 -0.022 0.000 1.084 308 L CA 1.276 56.053 54.840 -0.104 0.000 0.764 308 L CB -0.465 41.579 42.059 -0.025 0.000 0.891 308 L HN 0.707 nan 8.230 nan 0.000 0.435 309 I N -0.383 120.163 120.570 -0.041 0.000 2.202 309 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 309 I C 2.439 178.505 176.117 -0.085 0.000 1.091 309 I CA 1.348 62.628 61.300 -0.035 0.000 1.368 309 I CB -0.321 37.656 38.000 -0.038 0.000 1.058 309 I HN 0.253 nan 8.210 nan 0.000 0.410 310 E N 0.835 120.962 120.200 -0.122 0.000 2.153 310 E HA -0.190 4.158 4.350 -0.002 0.000 0.194 310 E C 2.253 178.698 176.600 -0.259 0.000 0.988 310 E CA 1.229 57.530 56.400 -0.166 0.000 0.811 310 E CB -0.085 29.527 29.700 -0.148 0.000 0.746 310 E HN 0.529 nan 8.360 nan 0.000 0.466 311 A N 0.322 122.940 122.820 -0.337 0.000 1.843 311 A HA -0.059 4.259 4.320 -0.002 0.000 0.213 311 A C 1.637 178.853 177.584 -0.613 0.000 1.202 311 A CA 0.847 52.534 52.037 -0.582 0.000 0.607 311 A CB -0.423 18.098 19.000 -0.798 0.000 0.847 311 A HN 0.169 nan 8.150 nan 0.000 0.445 312 F N -0.317 119.536 119.950 -0.161 0.000 2.743 312 F HA 0.172 4.697 4.527 -0.003 0.000 0.297 312 F C 2.179 177.914 175.800 -0.109 0.000 1.131 312 F CA 0.721 58.645 58.000 -0.126 0.000 1.426 312 F CB 0.312 39.249 39.000 -0.105 0.000 1.116 312 F HN 0.162 nan 8.300 nan 0.000 0.583 313 E N -0.906 119.302 120.200 0.013 0.000 2.372 313 E HA 0.160 4.508 4.350 -0.002 0.000 0.201 313 E C 1.660 178.208 176.600 -0.087 0.000 0.938 313 E CA 0.425 56.812 56.400 -0.023 0.000 0.944 313 E CB 0.242 29.927 29.700 -0.024 0.000 0.937 313 E HN 0.228 nan 8.360 nan 0.000 0.495 314 L N -0.786 120.357 121.223 -0.132 0.000 2.590 314 L HA 0.313 4.651 4.340 -0.002 0.000 0.227 314 L C 1.360 178.127 176.870 -0.172 0.000 1.099 314 L CA 0.969 55.709 54.840 -0.167 0.000 0.872 314 L CB 0.500 42.458 42.059 -0.168 0.000 1.088 314 L HN 0.247 nan 8.230 nan 0.000 0.479 315 G N -0.921 107.749 108.800 -0.216 0.000 2.184 315 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.206 315 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.206 315 G C 0.647 175.260 174.900 -0.479 0.000 0.995 315 G CA -0.041 44.906 45.100 -0.255 0.000 0.651 315 G HN 0.487 nan 8.290 nan 0.000 0.511 316 A N 0.192 122.645 122.820 -0.611 0.000 3.063 316 A HA 0.862 5.180 4.320 -0.002 0.000 0.263 316 A C 0.702 177.566 177.584 -1.200 0.000 1.736 316 A CA 1.264 52.636 52.037 -1.107 0.000 1.408 316 A CB -0.718 17.854 19.000 -0.713 0.000 1.108 316 A HN 2.127 nan 8.150 nan 0.000 0.621 317 A N 0.296 122.502 122.820 -1.023 0.000 2.540 317 A HA 0.799 5.117 4.320 -0.002 0.000 0.297 317 A C -0.057 177.423 177.584 -0.173 0.000 1.056 317 A CA 0.099 51.851 52.037 -0.475 0.000 0.700 317 A CB 0.961 19.624 19.000 -0.561 0.000 1.280 317 A HN 1.473 nan 8.150 nan 0.000 0.398 318 G N 0.437 109.302 108.800 0.108 0.000 3.015 318 G HA2 0.710 4.669 3.960 -0.002 0.000 0.281 318 G HA3 0.710 4.669 3.960 -0.002 0.000 0.281 318 G C -1.463 173.380 174.900 -0.095 0.000 1.386 318 G CA -0.515 44.588 45.100 0.004 0.000 0.959 318 G HN 0.735 nan 8.290 nan 0.000 0.522 319 H N -1.087 118.031 119.070 0.080 0.000 2.747 319 H HA 0.568 5.122 4.556 -0.003 0.000 0.371 319 H C -1.532 173.801 175.328 0.008 0.000 1.161 319 H CA -0.903 55.213 56.048 0.114 0.000 1.167 319 H CB 2.148 31.965 29.762 0.092 0.000 1.732 319 H HN 0.252 nan 8.280 nan 0.000 0.544 320 F N 1.403 121.507 119.950 0.256 0.000 2.460 320 F HA 0.273 4.798 4.527 -0.003 0.000 0.341 320 F C 0.020 175.866 175.800 0.077 0.000 1.130 320 F CA -0.765 57.304 58.000 0.116 0.000 0.962 320 F CB 1.151 40.272 39.000 0.201 0.000 1.171 320 F HN 0.175 nan 8.300 nan 0.000 0.436 321 K N 3.525 124.042 120.400 0.195 0.000 2.268 321 K HA 0.550 4.868 4.320 -0.002 0.000 0.276 321 K C -1.173 175.455 176.600 0.046 0.000 1.080 321 K CA -0.175 56.176 56.287 0.107 0.000 0.910 321 K CB 0.913 33.446 32.500 0.054 0.000 1.163 321 K HN 0.326 nan 8.250 nan 0.000 0.465 322 V N 3.571 123.488 119.914 0.004 0.000 2.370 322 V HA 0.368 4.486 4.120 -0.002 0.000 0.283 322 V C 0.222 176.307 176.094 -0.015 0.000 1.023 322 V CA -0.913 61.306 62.300 -0.135 0.000 0.857 322 V CB 1.328 32.917 31.823 -0.391 0.000 0.985 322 V HN 0.877 nan 8.190 nan 0.000 0.443 323 T N 1.441 115.986 114.554 -0.014 0.000 2.944 323 T HA 0.938 5.287 4.350 -0.002 0.000 0.284 323 T C 0.227 174.942 174.700 0.026 0.000 1.010 323 T CA 0.099 62.210 62.100 0.018 0.000 1.025 323 T CB 1.863 70.744 68.868 0.022 0.000 1.079 323 T HN 1.690 nan 8.240 nan 0.000 0.516 324 G N 1.022 109.843 108.800 0.036 0.000 2.334 324 G HA2 0.360 4.319 3.960 -0.002 0.000 0.315 324 G HA3 0.360 4.319 3.960 -0.002 0.000 0.315 324 G C -1.706 173.222 174.900 0.046 0.000 1.284 324 G CA -0.789 44.336 45.100 0.041 0.000 0.985 324 G HN 0.868 nan 8.290 nan 0.000 0.504 325 E N 0.000 120.228 120.200 0.047 0.000 2.725 325 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 325 E CA 0.000 56.428 56.400 0.046 0.000 0.976 325 E CB 0.000 29.722 29.700 0.037 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440