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 1xdm_1_Y DATA FIRST_RESID 6 DATA SEQUENCE ALTQEQKKEL SEIAQSIVAN GKGILAADES VGTMGNRLQR IKVENTEENR DATA SEQUENCE RQFREILFSV DSSINQSIGG VILFHETLYQ KDSQGKLFRN ILKEKGIVVG DATA SEQUENCE IKLDXXXXXX XXXXXXXXXX XXDGLSERCA QYKKDGVDFG KWRPXXXXXX DATA SEQUENCE XXXSSLAIQE NANALARYAS ICQQNGLVPI VEPEVIPDXX XDLEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTX XXXXXKKYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQYVHT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.598 177.584 0.023 0.000 1.274 6 A CA 0.000 52.069 52.037 0.054 0.000 0.836 6 A CB 0.000 19.023 19.000 0.038 0.000 0.831 7 L N 2.597 123.824 121.223 0.006 0.000 2.685 7 L HA 0.067 4.406 4.340 -0.002 0.000 0.305 7 L C 1.128 177.954 176.870 -0.073 0.000 1.258 7 L CA 1.059 55.867 54.840 -0.053 0.000 0.876 7 L CB 0.140 42.129 42.059 -0.117 0.000 1.124 7 L HN 0.610 nan 8.230 nan 0.000 0.507 8 T N -0.700 113.806 114.554 -0.080 0.000 2.943 8 T HA 0.218 4.567 4.350 -0.002 0.000 0.284 8 T C 0.464 175.095 174.700 -0.115 0.000 1.015 8 T CA -0.908 61.147 62.100 -0.074 0.000 1.042 8 T CB 1.605 70.446 68.868 -0.045 0.000 1.055 8 T HN 0.525 nan 8.240 nan 0.000 0.500 9 Q N -0.039 119.703 119.800 -0.095 0.000 2.443 9 Q HA -0.111 4.227 4.340 -0.002 0.000 0.213 9 Q C 1.987 177.935 176.000 -0.087 0.000 0.982 9 Q CA 1.515 57.254 55.803 -0.106 0.000 0.894 9 Q CB -0.207 28.494 28.738 -0.061 0.000 0.947 9 Q HN 0.905 nan 8.270 nan 0.000 0.480 10 E N -0.738 119.421 120.200 -0.068 0.000 2.086 10 E HA -0.183 4.166 4.350 -0.002 0.000 0.190 10 E C 1.541 178.113 176.600 -0.047 0.000 0.975 10 E CA 0.799 57.172 56.400 -0.045 0.000 0.813 10 E CB 0.085 29.767 29.700 -0.030 0.000 0.768 10 E HN 0.484 nan 8.360 nan 0.000 0.457 11 Q N 0.301 120.062 119.800 -0.065 0.000 2.187 11 Q HA -0.040 4.299 4.340 -0.002 0.000 0.199 11 Q C 2.073 178.028 176.000 -0.076 0.000 0.957 11 Q CA 0.901 56.672 55.803 -0.053 0.000 0.857 11 Q CB 0.131 28.839 28.738 -0.050 0.000 0.929 11 Q HN 0.127 nan 8.270 nan 0.000 0.453 12 K N 1.150 121.434 120.400 -0.194 0.000 2.057 12 K HA -0.183 4.136 4.320 -0.002 0.000 0.207 12 K C 2.009 178.596 176.600 -0.021 0.000 1.049 12 K CA 1.147 57.238 56.287 -0.327 0.000 0.931 12 K CB -0.078 31.949 32.500 -0.787 0.000 0.714 12 K HN 0.047 nan 8.250 nan 0.000 0.440 13 K N 1.536 121.915 120.400 -0.035 0.000 2.015 13 K HA -0.296 4.023 4.320 -0.002 0.000 0.216 13 K C 2.159 178.783 176.600 0.039 0.000 1.052 13 K CA 2.139 58.436 56.287 0.015 0.000 0.937 13 K CB -0.083 32.416 32.500 -0.003 0.000 0.719 13 K HN 0.185 nan 8.250 nan 0.000 0.446 14 E N 0.553 120.768 120.200 0.025 0.000 2.001 14 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 14 E C 2.223 178.858 176.600 0.059 0.000 1.002 14 E CA 1.548 57.969 56.400 0.035 0.000 0.819 14 E CB -0.250 29.465 29.700 0.025 0.000 0.769 14 E HN 0.356 nan 8.360 nan 0.000 0.454 15 L N 0.736 122.004 121.223 0.075 0.000 2.082 15 L HA -0.336 4.002 4.340 -0.002 0.000 0.223 15 L C 2.858 179.788 176.870 0.100 0.000 1.086 15 L CA 1.747 56.651 54.840 0.106 0.000 0.793 15 L CB -0.678 41.489 42.059 0.180 0.000 0.896 15 L HN 0.254 nan 8.230 nan 0.000 0.441 16 S N -0.773 115.010 115.700 0.139 0.000 2.335 16 S HA -0.183 4.286 4.470 -0.002 0.000 0.216 16 S C 1.750 176.370 174.600 0.034 0.000 1.032 16 S CA 1.415 59.666 58.200 0.084 0.000 1.000 16 S CB -0.144 63.133 63.200 0.127 0.000 0.928 16 S HN 0.437 nan 8.310 nan 0.000 0.434 17 E N 0.518 120.741 120.200 0.039 0.000 2.164 17 E HA -0.234 4.115 4.350 -0.002 0.000 0.206 17 E C 1.984 178.589 176.600 0.007 0.000 1.032 17 E CA 1.841 58.253 56.400 0.020 0.000 0.832 17 E CB -0.435 29.278 29.700 0.022 0.000 0.742 17 E HN 0.578 nan 8.360 nan 0.000 0.460 18 I N 0.739 121.317 120.570 0.015 0.000 2.233 18 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 18 I C 2.640 178.732 176.117 -0.040 0.000 1.093 18 I CA 0.753 62.057 61.300 0.007 0.000 1.380 18 I CB -0.403 37.622 38.000 0.041 0.000 1.067 18 I HN 0.073 nan 8.210 nan 0.000 0.413 19 A N 0.391 123.186 122.820 -0.041 0.000 1.917 19 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 19 A C 2.267 179.788 177.584 -0.105 0.000 1.182 19 A CA 1.977 53.960 52.037 -0.090 0.000 0.633 19 A CB -0.624 18.335 19.000 -0.069 0.000 0.819 19 A HN 0.499 nan 8.150 nan 0.000 0.448 20 Q N -0.551 119.210 119.800 -0.065 0.000 2.089 20 Q HA -0.080 4.259 4.340 -0.002 0.000 0.195 20 Q C 2.422 178.386 176.000 -0.061 0.000 0.963 20 Q CA 1.359 57.128 55.803 -0.057 0.000 0.834 20 Q CB -0.166 28.554 28.738 -0.031 0.000 0.906 20 Q HN 0.843 nan 8.270 nan 0.000 0.452 21 S N 0.647 116.319 115.700 -0.047 0.000 2.440 21 S HA -0.175 4.294 4.470 -0.002 0.000 0.240 21 S C 1.807 176.368 174.600 -0.065 0.000 1.014 21 S CA 0.976 59.152 58.200 -0.040 0.000 0.980 21 S CB -0.530 62.658 63.200 -0.020 0.000 0.775 21 S HN 0.300 nan 8.310 nan 0.000 0.499 22 I N 1.468 121.971 120.570 -0.113 0.000 2.333 22 I HA -0.028 4.141 4.170 -0.002 0.000 0.246 22 I C 1.295 177.311 176.117 -0.169 0.000 1.106 22 I CA 0.994 62.191 61.300 -0.173 0.000 1.411 22 I CB -0.194 37.610 38.000 -0.327 0.000 1.082 22 I HN 0.341 nan 8.210 nan 0.000 0.420 23 V N -1.484 118.342 119.914 -0.146 0.000 2.852 23 V HA 0.544 4.663 4.120 -0.002 0.000 0.359 23 V C 1.228 177.284 176.094 -0.063 0.000 1.244 23 V CA -0.185 62.041 62.300 -0.122 0.000 1.371 23 V CB -0.591 31.160 31.823 -0.121 0.000 1.491 23 V HN 0.171 nan 8.190 nan 0.000 0.603 24 A N 2.764 125.554 122.820 -0.051 0.000 1.848 24 A HA -0.037 4.282 4.320 -0.002 0.000 0.211 24 A C 0.989 178.568 177.584 -0.009 0.000 1.225 24 A CA 1.803 53.825 52.037 -0.025 0.000 0.637 24 A CB -0.703 18.286 19.000 -0.020 0.000 0.867 24 A HN 0.732 nan 8.150 nan 0.000 0.463 25 N N -0.987 117.713 118.700 -0.001 0.000 2.707 25 N HA 0.466 5.204 4.740 -0.002 0.000 0.235 25 N C 0.333 175.859 175.510 0.027 0.000 1.028 25 N CA 0.497 53.554 53.050 0.012 0.000 0.906 25 N CB 1.090 39.584 38.487 0.011 0.000 1.131 25 N HN 0.840 nan 8.380 nan 0.000 0.509 26 G N 0.926 109.748 108.800 0.037 0.000 2.200 26 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.267 26 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.267 26 G C 0.083 175.053 174.900 0.116 0.000 0.993 26 G CA 0.315 45.457 45.100 0.071 0.000 0.701 26 G HN 0.481 nan 8.290 nan 0.000 0.524 27 K N 0.328 120.758 120.400 0.050 0.000 2.218 27 K HA 0.537 4.856 4.320 -0.002 0.000 0.276 27 K C 0.945 177.445 176.600 -0.167 0.000 1.022 27 K CA 0.326 56.627 56.287 0.025 0.000 0.946 27 K CB 1.100 33.588 32.500 -0.020 0.000 1.000 27 K HN 0.264 nan 8.250 nan 0.000 0.468 28 G N 2.012 110.533 108.800 -0.465 0.000 3.175 28 G HA2 0.624 4.583 3.960 -0.002 0.000 0.255 28 G HA3 0.624 4.583 3.960 -0.002 0.000 0.255 28 G C -0.872 173.497 174.900 -0.884 0.000 1.352 28 G CA -0.780 43.456 45.100 -1.440 0.000 1.037 28 G HN 0.480 nan 8.290 nan 0.000 0.556 29 I N 0.149 120.205 120.570 -0.857 0.000 2.530 29 I HA 0.363 4.532 4.170 -0.002 0.000 0.297 29 I C -0.916 175.163 176.117 -0.064 0.000 1.011 29 I CA -0.730 60.394 61.300 -0.295 0.000 1.107 29 I CB 2.099 39.983 38.000 -0.194 0.000 1.285 29 I HN 0.281 nan 8.210 nan 0.000 0.436 30 L N 5.976 127.271 121.223 0.120 0.000 2.309 30 L HA 0.689 5.028 4.340 -0.002 0.000 0.282 30 L C -0.032 176.954 176.870 0.193 0.000 1.036 30 L CA 0.014 54.998 54.840 0.240 0.000 0.806 30 L CB 1.436 43.692 42.059 0.329 0.000 1.220 30 L HN 0.672 nan 8.230 nan 0.000 0.429 31 A N 4.757 127.694 122.820 0.194 0.000 2.880 31 A HA 0.675 4.994 4.320 -0.002 0.000 0.328 31 A C 0.631 178.289 177.584 0.123 0.000 1.440 31 A CA 0.081 52.209 52.037 0.151 0.000 1.068 31 A CB -0.217 18.873 19.000 0.149 0.000 1.163 31 A HN 1.040 nan 8.150 nan 0.000 0.510 32 A N 1.750 124.646 122.820 0.128 0.000 2.411 32 A HA 0.286 4.605 4.320 -0.002 0.000 0.251 32 A C 0.776 178.433 177.584 0.122 0.000 1.317 32 A CA 0.514 52.612 52.037 0.102 0.000 0.904 32 A CB -0.389 18.711 19.000 0.167 0.000 0.993 32 A HN 0.679 nan 8.150 nan 0.000 0.504 33 D N -0.511 119.957 120.400 0.114 0.000 2.336 33 D HA 0.103 4.742 4.640 -0.002 0.000 0.228 33 D C -0.225 176.109 176.300 0.058 0.000 1.120 33 D CA -0.195 53.891 54.000 0.142 0.000 0.839 33 D CB -0.426 40.442 40.800 0.113 0.000 0.932 33 D HN 0.348 nan 8.370 nan 0.000 0.509 34 E N 0.732 120.936 120.200 0.006 0.000 2.465 34 E HA 0.122 4.471 4.350 -0.002 0.000 0.260 34 E C 0.375 176.774 176.600 -0.335 0.000 0.980 34 E CA 0.002 56.337 56.400 -0.107 0.000 0.927 34 E CB 0.448 30.116 29.700 -0.054 0.000 0.934 34 E HN 0.306 nan 8.360 nan 0.000 0.459 35 S N 1.958 117.329 115.700 -0.548 0.000 2.580 35 S HA 0.099 4.568 4.470 -0.002 0.000 0.274 35 S C 1.348 175.648 174.600 -0.499 0.000 1.329 35 S CA -0.803 56.765 58.200 -1.053 0.000 1.036 35 S CB 1.153 63.894 63.200 -0.765 0.000 0.919 35 S HN 0.333 nan 8.310 nan 0.000 0.515 36 V N 4.063 123.753 119.914 -0.373 0.000 2.262 36 V HA -0.362 3.757 4.120 -0.002 0.000 0.254 36 V C 2.853 178.905 176.094 -0.070 0.000 1.050 36 V CA 2.691 64.953 62.300 -0.064 0.000 1.080 36 V CB -2.042 29.811 31.823 0.051 0.000 0.711 36 V HN 1.133 nan 8.190 nan 0.000 0.479 37 G N -1.096 107.661 108.800 -0.072 0.000 2.597 37 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.222 37 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.222 37 G C 1.536 176.401 174.900 -0.059 0.000 1.135 37 G CA 2.063 47.131 45.100 -0.053 0.000 0.759 37 G HN 0.577 nan 8.290 nan 0.000 0.595 38 T N 0.754 115.253 114.554 -0.091 0.000 2.643 38 T HA -0.164 4.185 4.350 -0.002 0.000 0.264 38 T C 2.292 176.959 174.700 -0.055 0.000 1.045 38 T CA 1.638 63.692 62.100 -0.077 0.000 1.155 38 T CB -0.296 68.510 68.868 -0.104 0.000 0.863 38 T HN 0.194 nan 8.240 nan 0.000 0.420 39 M N 1.803 121.368 119.600 -0.058 0.000 2.192 39 M HA -0.042 4.437 4.480 -0.002 0.000 0.259 39 M C 2.159 178.450 176.300 -0.016 0.000 1.071 39 M CA 1.601 56.886 55.300 -0.025 0.000 1.082 39 M CB -1.029 31.570 32.600 -0.002 0.000 1.373 39 M HN 0.299 nan 8.290 nan 0.000 0.408 40 G N -0.494 108.297 108.800 -0.015 0.000 2.403 40 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.216 40 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.216 40 G C 1.442 176.331 174.900 -0.018 0.000 1.154 40 G CA 0.749 45.845 45.100 -0.008 0.000 0.784 40 G HN 0.522 nan 8.290 nan 0.000 0.538 41 N N 0.625 119.311 118.700 -0.024 0.000 2.166 41 N HA -0.074 4.665 4.740 -0.002 0.000 0.186 41 N C 2.341 177.834 175.510 -0.029 0.000 1.019 41 N CA 0.640 53.675 53.050 -0.025 0.000 0.856 41 N CB -0.170 38.301 38.487 -0.026 0.000 0.993 41 N HN 0.221 nan 8.380 nan 0.000 0.426 42 R N 1.214 121.694 120.500 -0.033 0.000 2.075 42 R HA 0.008 4.347 4.340 -0.002 0.000 0.230 42 R C 2.488 178.754 176.300 -0.056 0.000 1.140 42 R CA 0.654 56.728 56.100 -0.044 0.000 0.928 42 R CB -1.128 29.142 30.300 -0.050 0.000 0.834 42 R HN 0.263 nan 8.270 nan 0.000 0.429 43 L N 1.089 122.281 121.223 -0.051 0.000 2.079 43 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 43 L C 2.843 179.688 176.870 -0.041 0.000 1.081 43 L CA 1.373 56.189 54.840 -0.040 0.000 0.752 43 L CB -0.554 41.506 42.059 0.002 0.000 0.896 43 L HN 0.323 nan 8.230 nan 0.000 0.433 44 Q N 0.310 120.090 119.800 -0.033 0.000 2.181 44 Q HA -0.249 4.090 4.340 -0.002 0.000 0.205 44 Q C 2.297 178.275 176.000 -0.036 0.000 0.980 44 Q CA 1.507 57.291 55.803 -0.032 0.000 0.862 44 Q CB 0.047 28.770 28.738 -0.025 0.000 0.905 44 Q HN 0.346 nan 8.270 nan 0.000 0.429 45 R N 0.202 120.679 120.500 -0.038 0.000 2.189 45 R HA -0.016 4.322 4.340 -0.002 0.000 0.218 45 R C 1.754 178.029 176.300 -0.042 0.000 1.074 45 R CA 1.016 57.095 56.100 -0.035 0.000 0.991 45 R CB 0.009 30.290 30.300 -0.031 0.000 0.883 45 R HN 0.486 nan 8.270 nan 0.000 0.457 46 I N -2.382 118.155 120.570 -0.055 0.000 3.891 46 I HA 0.254 4.423 4.170 -0.002 0.000 0.331 46 I C -0.746 175.318 176.117 -0.087 0.000 1.406 46 I CA -0.357 60.901 61.300 -0.070 0.000 1.139 46 I CB 0.234 38.186 38.000 -0.080 0.000 1.056 46 I HN -0.110 nan 8.210 nan 0.000 0.399 47 K N 0.392 120.751 120.400 -0.068 0.000 3.071 47 K HA -0.107 4.211 4.320 -0.002 0.000 0.265 47 K C -0.524 176.024 176.600 -0.086 0.000 1.060 47 K CA 0.559 56.805 56.287 -0.068 0.000 0.767 47 K CB -2.034 30.427 32.500 -0.066 0.000 1.241 47 K HN 0.367 nan 8.250 nan 0.000 0.486 48 V N 1.113 120.975 119.914 -0.086 0.000 2.384 48 V HA 0.172 4.291 4.120 -0.002 0.000 0.287 48 V C 0.569 176.637 176.094 -0.044 0.000 1.020 48 V CA -0.847 61.395 62.300 -0.096 0.000 0.850 48 V CB 1.614 33.352 31.823 -0.141 0.000 0.987 48 V HN 0.261 nan 8.190 nan 0.000 0.436 49 E N 4.332 124.510 120.200 -0.038 0.000 2.565 49 E HA -0.140 4.208 4.350 -0.002 0.000 0.268 49 E C 0.242 176.850 176.600 0.013 0.000 1.000 49 E CA 0.789 57.181 56.400 -0.012 0.000 0.964 49 E CB 0.252 29.946 29.700 -0.010 0.000 0.955 49 E HN 0.723 nan 8.360 nan 0.000 0.459 50 N N 2.360 121.070 118.700 0.018 0.000 2.420 50 N HA 0.192 4.931 4.740 -0.002 0.000 0.249 50 N C -1.375 174.162 175.510 0.045 0.000 1.033 50 N CA -0.206 52.864 53.050 0.034 0.000 0.944 50 N CB 0.433 38.934 38.487 0.024 0.000 1.113 50 N HN 0.302 nan 8.380 nan 0.000 0.502 51 T N 1.719 116.313 114.554 0.067 0.000 2.909 51 T HA 0.076 4.425 4.350 -0.002 0.000 0.299 51 T C 0.916 175.670 174.700 0.090 0.000 1.073 51 T CA -0.643 61.499 62.100 0.070 0.000 0.999 51 T CB 1.985 70.895 68.868 0.070 0.000 1.098 51 T HN 0.515 nan 8.240 nan 0.000 0.477 52 E N 1.057 121.308 120.200 0.084 0.000 2.171 52 E HA -0.245 4.104 4.350 -0.002 0.000 0.197 52 E C 1.575 178.244 176.600 0.115 0.000 0.997 52 E CA 1.657 58.116 56.400 0.098 0.000 0.810 52 E CB 0.234 29.983 29.700 0.081 0.000 0.738 52 E HN 0.644 nan 8.360 nan 0.000 0.467 53 E N 0.755 121.020 120.200 0.108 0.000 2.016 53 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 53 E C 1.787 178.482 176.600 0.159 0.000 0.985 53 E CA 1.559 58.034 56.400 0.124 0.000 0.802 53 E CB -0.214 29.548 29.700 0.105 0.000 0.762 53 E HN 0.199 nan 8.360 nan 0.000 0.448 54 N N 0.907 119.710 118.700 0.172 0.000 2.091 54 N HA -0.219 4.519 4.740 -0.002 0.000 0.193 54 N C 1.820 177.475 175.510 0.242 0.000 1.021 54 N CA 1.562 54.771 53.050 0.265 0.000 0.862 54 N CB -0.397 38.229 38.487 0.232 0.000 1.018 54 N HN 0.224 nan 8.380 nan 0.000 0.429 55 R N 0.756 121.354 120.500 0.163 0.000 2.088 55 R HA -0.032 4.307 4.340 -0.002 0.000 0.232 55 R C 2.327 178.672 176.300 0.075 0.000 1.136 55 R CA 0.984 57.156 56.100 0.119 0.000 0.926 55 R CB -0.442 29.931 30.300 0.121 0.000 0.837 55 R HN 0.258 nan 8.270 nan 0.000 0.429 56 R N 1.137 121.716 120.500 0.131 0.000 2.133 56 R HA -0.258 4.080 4.340 -0.002 0.000 0.247 56 R C 2.291 178.673 176.300 0.137 0.000 1.151 56 R CA 2.012 58.230 56.100 0.197 0.000 0.971 56 R CB -0.125 30.322 30.300 0.245 0.000 0.866 56 R HN 0.354 nan 8.270 nan 0.000 0.447 57 Q N -0.711 119.152 119.800 0.106 0.000 1.946 57 Q HA -0.186 4.153 4.340 -0.002 0.000 0.199 57 Q C 1.918 177.798 176.000 -0.200 0.000 0.979 57 Q CA 1.735 57.574 55.803 0.059 0.000 0.834 57 Q CB -0.313 28.551 28.738 0.210 0.000 0.899 57 Q HN 0.288 nan 8.270 nan 0.000 0.431 58 F N 1.606 121.218 119.950 -0.564 0.000 2.032 58 F HA -0.314 4.212 4.527 -0.002 0.000 0.297 58 F C 2.130 177.462 175.800 -0.780 0.000 1.125 58 F CA 2.122 59.500 58.000 -1.037 0.000 1.202 58 F CB -0.351 37.986 39.000 -1.104 0.000 0.958 58 F HN 0.044 nan 8.300 nan 0.000 0.491 59 R N -0.077 119.927 120.500 -0.827 0.000 2.200 59 R HA -0.193 4.146 4.340 -0.002 0.000 0.234 59 R C 2.256 177.721 176.300 -1.393 0.000 1.127 59 R CA 1.370 56.710 56.100 -1.268 0.000 0.989 59 R CB -0.601 29.081 30.300 -1.031 0.000 0.869 59 R HN 0.556 nan 8.270 nan 0.000 0.459 60 E N 1.293 121.024 120.200 -0.781 0.000 2.072 60 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 60 E C 1.917 178.315 176.600 -0.337 0.000 0.985 60 E CA 0.886 57.085 56.400 -0.335 0.000 0.801 60 E CB 0.027 29.804 29.700 0.128 0.000 0.750 60 E HN 0.283 nan 8.360 nan 0.000 0.452 61 I N 1.146 121.445 120.570 -0.451 0.000 2.127 61 I HA -0.329 3.840 4.170 -0.002 0.000 0.241 61 I C 2.464 178.323 176.117 -0.431 0.000 1.075 61 I CA 0.959 62.031 61.300 -0.381 0.000 1.334 61 I CB -0.334 37.380 38.000 -0.476 0.000 1.040 61 I HN 0.195 nan 8.210 nan 0.000 0.405 62 L N 0.163 120.906 121.223 -0.800 0.000 1.933 62 L HA -0.248 4.090 4.340 -0.002 0.000 0.220 62 L C 2.569 179.271 176.870 -0.279 0.000 1.078 62 L CA 1.837 56.205 54.840 -0.787 0.000 0.773 62 L CB -1.006 40.258 42.059 -1.326 0.000 0.890 62 L HN 0.152 nan 8.230 nan 0.000 0.434 63 F N 0.051 119.806 119.950 -0.324 0.000 2.346 63 F HA -0.237 4.289 4.527 -0.002 0.000 0.301 63 F C 2.721 178.505 175.800 -0.027 0.000 1.070 63 F CA 0.701 58.617 58.000 -0.140 0.000 1.407 63 F CB -0.488 38.398 39.000 -0.189 0.000 1.072 63 F HN 0.297 nan 8.300 nan 0.000 0.543 64 S N -0.368 115.393 115.700 0.101 0.000 2.558 64 S HA 0.036 4.505 4.470 -0.002 0.000 0.217 64 S C 0.730 175.384 174.600 0.090 0.000 0.975 64 S CA -0.264 57.996 58.200 0.101 0.000 0.912 64 S CB -0.553 62.685 63.200 0.064 0.000 0.776 64 S HN 0.062 nan 8.310 nan 0.000 0.526 65 V N 2.588 122.567 119.914 0.109 0.000 3.367 65 V HA 0.073 4.192 4.120 -0.002 0.000 0.304 65 V C 0.069 176.224 176.094 0.102 0.000 1.131 65 V CA 0.025 62.399 62.300 0.124 0.000 1.233 65 V CB 0.047 32.007 31.823 0.229 0.000 1.021 65 V HN 0.481 nan 8.190 nan 0.000 0.497 66 D N 2.466 122.910 120.400 0.074 0.000 2.515 66 D HA -0.035 4.604 4.640 -0.002 0.000 0.232 66 D C 1.320 177.651 176.300 0.052 0.000 1.157 66 D CA 1.177 55.209 54.000 0.053 0.000 0.871 66 D CB 0.848 41.669 40.800 0.036 0.000 1.200 66 D HN 0.808 nan 8.370 nan 0.000 0.466 67 S N 0.052 115.778 115.700 0.044 0.000 2.500 67 S HA -0.176 4.293 4.470 -0.002 0.000 0.239 67 S C 1.652 176.268 174.600 0.027 0.000 0.989 67 S CA 1.002 59.226 58.200 0.040 0.000 0.951 67 S CB -0.303 62.917 63.200 0.033 0.000 0.759 67 S HN 0.431 nan 8.310 nan 0.000 0.523 68 S N 0.825 116.536 115.700 0.018 0.000 2.595 68 S HA 0.080 4.549 4.470 -0.002 0.000 0.235 68 S C 1.424 176.020 174.600 -0.006 0.000 0.974 68 S CA 0.386 58.590 58.200 0.006 0.000 0.942 68 S CB -0.715 62.486 63.200 0.002 0.000 0.766 68 S HN 0.468 nan 8.310 nan 0.000 0.536 69 I N 3.607 124.176 120.570 -0.002 0.000 2.916 69 I HA -0.067 4.102 4.170 -0.002 0.000 0.267 69 I C 1.299 177.415 176.117 -0.001 0.000 1.263 69 I CA 0.708 61.992 61.300 -0.027 0.000 1.471 69 I CB -0.563 37.447 38.000 0.016 0.000 1.089 69 I HN 0.517 nan 8.210 nan 0.000 0.468 70 N N -0.409 118.300 118.700 0.016 0.000 2.421 70 N HA -0.071 4.668 4.740 -0.002 0.000 0.201 70 N C 1.172 176.689 175.510 0.012 0.000 1.198 70 N CA 0.487 53.548 53.050 0.019 0.000 0.838 70 N CB -0.319 38.180 38.487 0.020 0.000 1.011 70 N HN 0.492 nan 8.380 nan 0.000 0.463 71 Q N -1.275 118.529 119.800 0.007 0.000 2.280 71 Q HA 0.301 4.639 4.340 -0.002 0.000 0.228 71 Q C 0.570 176.581 176.000 0.018 0.000 0.857 71 Q CA 0.064 55.872 55.803 0.008 0.000 0.939 71 Q CB 0.614 29.353 28.738 0.002 0.000 1.114 71 Q HN 0.365 nan 8.270 nan 0.000 0.514 72 S N -0.295 115.417 115.700 0.020 0.000 2.731 72 S HA 0.215 4.684 4.470 -0.002 0.000 0.244 72 S C 0.415 175.093 174.600 0.130 0.000 1.084 72 S CA -0.080 58.158 58.200 0.064 0.000 0.877 72 S CB 0.905 64.105 63.200 -0.000 0.000 0.798 72 S HN 0.098 nan 8.310 nan 0.000 0.496 73 I N 2.705 123.321 120.570 0.076 0.000 2.297 73 I HA 0.340 4.509 4.170 -0.002 0.000 0.291 73 I C 1.262 177.394 176.117 0.025 0.000 1.033 73 I CA -0.019 61.329 61.300 0.080 0.000 1.253 73 I CB 0.400 38.477 38.000 0.129 0.000 1.396 73 I HN 0.270 nan 8.210 nan 0.000 0.476 74 G N 4.460 113.242 108.800 -0.029 0.000 2.986 74 G HA2 0.411 4.369 3.960 -0.002 0.000 0.213 74 G HA3 0.411 4.369 3.960 -0.002 0.000 0.213 74 G C 0.575 175.462 174.900 -0.022 0.000 1.156 74 G CA 0.083 45.162 45.100 -0.036 0.000 0.763 74 G HN 0.781 nan 8.290 nan 0.000 0.547 75 G N -0.780 108.018 108.800 -0.003 0.000 2.716 75 G HA2 0.453 4.412 3.960 -0.002 0.000 0.299 75 G HA3 0.453 4.412 3.960 -0.002 0.000 0.299 75 G C -1.837 173.149 174.900 0.143 0.000 1.450 75 G CA -0.390 44.770 45.100 0.100 0.000 0.968 75 G HN 0.321 nan 8.290 nan 0.000 0.566 76 V N 3.042 123.031 119.914 0.125 0.000 2.495 76 V HA 0.530 4.649 4.120 -0.002 0.000 0.298 76 V C 0.354 176.451 176.094 0.005 0.000 1.031 76 V CA -0.724 61.616 62.300 0.066 0.000 0.871 76 V CB 1.482 33.255 31.823 -0.083 0.000 0.988 76 V HN 0.692 nan 8.190 nan 0.000 0.432 77 I N 4.900 125.504 120.570 0.056 0.000 2.612 77 I HA 0.515 4.684 4.170 -0.002 0.000 0.295 77 I C -0.464 175.631 176.117 -0.037 0.000 1.011 77 I CA -0.430 60.830 61.300 -0.066 0.000 1.326 77 I CB 1.115 39.135 38.000 0.034 0.000 1.427 77 I HN 0.331 nan 8.210 nan 0.000 0.537 78 L N 3.760 124.933 121.223 -0.083 0.000 2.409 78 L HA 0.453 4.792 4.340 -0.002 0.000 0.262 78 L C -0.858 176.064 176.870 0.086 0.000 0.992 78 L CA -0.694 54.155 54.840 0.015 0.000 0.817 78 L CB 2.435 44.460 42.059 -0.057 0.000 1.350 78 L HN 0.375 nan 8.230 nan 0.000 0.411 79 F N 0.967 120.932 119.950 0.026 0.000 2.384 79 F HA 0.292 4.818 4.527 -0.002 0.000 0.338 79 F C 1.535 177.428 175.800 0.156 0.000 1.103 79 F CA 0.065 58.102 58.000 0.060 0.000 1.157 79 F CB 0.611 39.656 39.000 0.075 0.000 1.167 79 F HN 0.552 nan 8.300 nan 0.000 0.529 80 H N 2.614 121.175 119.070 -0.849 0.000 2.322 80 H HA -0.361 4.194 4.556 -0.002 0.000 0.266 80 H C 2.180 177.338 175.328 -0.283 0.000 1.106 80 H CA 2.330 58.056 56.048 -0.537 0.000 1.253 80 H CB -0.177 29.185 29.762 -0.667 0.000 1.538 80 H HN 0.853 nan 8.280 nan 0.000 0.656 81 E N -0.533 119.430 120.200 -0.395 0.000 2.119 81 E HA -0.295 4.054 4.350 -0.002 0.000 0.221 81 E C 2.151 178.833 176.600 0.136 0.000 1.062 81 E CA 2.466 58.817 56.400 -0.082 0.000 0.894 81 E CB -0.545 29.139 29.700 -0.028 0.000 0.785 81 E HN 0.539 nan 8.360 nan 0.000 0.472 82 T N 1.254 115.888 114.554 0.134 0.000 2.778 82 T HA -0.171 4.177 4.350 -0.002 0.000 0.269 82 T C 1.642 176.464 174.700 0.203 0.000 1.050 82 T CA 1.196 63.439 62.100 0.239 0.000 1.137 82 T CB -0.368 68.640 68.868 0.233 0.000 0.860 82 T HN 0.238 nan 8.240 nan 0.000 0.468 83 L N 0.346 121.578 121.223 0.015 0.000 2.450 83 L HA -0.021 4.318 4.340 -0.002 0.000 0.224 83 L C 0.726 177.296 176.870 -0.500 0.000 1.149 83 L CA 1.515 56.182 54.840 -0.287 0.000 0.816 83 L CB -0.582 41.166 42.059 -0.517 0.000 0.932 83 L HN 0.373 nan 8.230 nan 0.000 0.449 84 Y N -1.990 118.370 120.300 0.100 0.000 2.527 84 Y HA 0.358 4.906 4.550 -0.002 0.000 0.247 84 Y C 0.926 176.825 175.900 -0.002 0.000 1.138 84 Y CA -0.727 57.395 58.100 0.036 0.000 1.228 84 Y CB -0.069 38.395 38.460 0.006 0.000 1.252 84 Y HN 0.135 nan 8.280 nan 0.000 0.531 85 Q N 1.379 121.272 119.800 0.154 0.000 2.312 85 Q HA 0.352 4.690 4.340 -0.002 0.000 0.236 85 Q C -0.543 175.153 176.000 -0.508 0.000 0.965 85 Q CA -0.222 55.574 55.803 -0.011 0.000 0.894 85 Q CB 1.154 30.053 28.738 0.269 0.000 1.225 85 Q HN 0.177 nan 8.270 nan 0.000 0.478 86 K N 1.406 121.465 120.400 -0.570 0.000 2.259 86 K HA 0.189 4.508 4.320 -0.002 0.000 0.249 86 K C -0.948 175.224 176.600 -0.713 0.000 0.942 86 K CA -0.933 54.950 56.287 -0.675 0.000 0.816 86 K CB 1.202 33.532 32.500 -0.283 0.000 1.155 86 K HN 0.615 nan 8.250 nan 0.000 0.428 87 D N 0.509 120.543 120.400 -0.611 0.000 2.369 87 D HA -0.032 4.607 4.640 -0.002 0.000 0.241 87 D C 0.482 176.752 176.300 -0.051 0.000 1.271 87 D CA -0.125 53.793 54.000 -0.137 0.000 0.942 87 D CB 0.552 41.398 40.800 0.078 0.000 1.129 87 D HN 0.311 nan 8.370 nan 0.000 0.476 88 S N -0.540 115.182 115.700 0.037 0.000 2.413 88 S HA -0.241 4.228 4.470 -0.002 0.000 0.237 88 S C 1.024 175.629 174.600 0.009 0.000 1.044 88 S CA 1.525 59.744 58.200 0.031 0.000 1.024 88 S CB -0.306 62.927 63.200 0.055 0.000 0.829 88 S HN 0.504 nan 8.310 nan 0.000 0.475 89 Q N -0.172 119.628 119.800 0.000 0.000 2.286 89 Q HA 0.450 4.788 4.340 -0.002 0.000 0.281 89 Q C 1.069 177.054 176.000 -0.025 0.000 0.897 89 Q CA 0.354 56.154 55.803 -0.005 0.000 1.023 89 Q CB -0.047 28.695 28.738 0.007 0.000 1.151 89 Q HN 0.404 nan 8.270 nan 0.000 0.445 90 G N 0.210 108.982 108.800 -0.047 0.000 2.200 90 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.268 90 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.268 90 G C 0.399 175.252 174.900 -0.079 0.000 0.986 90 G CA 0.958 46.021 45.100 -0.063 0.000 0.677 90 G HN 0.335 nan 8.290 nan 0.000 0.532 91 K N -0.151 120.199 120.400 -0.084 0.000 2.126 91 K HA 0.666 4.985 4.320 -0.002 0.000 0.257 91 K C 0.415 176.922 176.600 -0.154 0.000 1.007 91 K CA -0.762 55.478 56.287 -0.077 0.000 0.928 91 K CB 0.404 32.885 32.500 -0.032 0.000 1.013 91 K HN 0.116 nan 8.250 nan 0.000 0.473 92 L N 5.506 126.663 121.223 -0.110 0.000 2.260 92 L HA 0.222 4.561 4.340 -0.002 0.000 0.289 92 L C 0.467 177.313 176.870 -0.040 0.000 1.057 92 L CA -0.571 54.184 54.840 -0.141 0.000 0.811 92 L CB 0.410 42.427 42.059 -0.070 0.000 1.184 92 L HN 0.739 nan 8.230 nan 0.000 0.429 93 F N 1.854 121.824 119.950 0.033 0.000 2.063 93 F HA -0.302 4.223 4.527 -0.002 0.000 0.298 93 F C 2.544 178.287 175.800 -0.095 0.000 1.105 93 F CA 1.523 59.547 58.000 0.040 0.000 1.215 93 F CB -0.753 38.342 39.000 0.158 0.000 0.972 93 F HN 0.570 nan 8.300 nan 0.000 0.483 94 R N 0.584 121.139 120.500 0.091 0.000 2.168 94 R HA -0.259 4.080 4.340 -0.002 0.000 0.242 94 R C 1.970 178.244 176.300 -0.043 0.000 1.123 94 R CA 2.338 58.413 56.100 -0.042 0.000 0.928 94 R CB -0.526 29.728 30.300 -0.076 0.000 0.873 94 R HN 0.291 nan 8.270 nan 0.000 0.434 95 N N 0.307 118.996 118.700 -0.018 0.000 2.354 95 N HA -0.061 4.677 4.740 -0.002 0.000 0.179 95 N C 1.897 177.409 175.510 0.004 0.000 1.021 95 N CA 0.860 53.903 53.050 -0.012 0.000 0.887 95 N CB -0.083 38.399 38.487 -0.008 0.000 0.974 95 N HN 0.358 nan 8.380 nan 0.000 0.437 96 I N 0.958 121.548 120.570 0.033 0.000 2.264 96 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 96 I C 1.851 177.985 176.117 0.028 0.000 1.111 96 I CA 1.008 62.345 61.300 0.062 0.000 1.382 96 I CB 0.000 38.094 38.000 0.156 0.000 1.060 96 I HN 0.077 nan 8.210 nan 0.000 0.418 97 L N 0.184 121.388 121.223 -0.032 0.000 2.162 97 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 97 L C 2.554 179.394 176.870 -0.051 0.000 1.086 97 L CA 0.795 55.582 54.840 -0.088 0.000 0.778 97 L CB -0.501 41.410 42.059 -0.246 0.000 0.928 97 L HN 0.179 nan 8.230 nan 0.000 0.446 98 K N 0.992 121.367 120.400 -0.042 0.000 2.026 98 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 98 K C 1.816 178.412 176.600 -0.007 0.000 1.048 98 K CA 1.734 58.006 56.287 -0.024 0.000 0.929 98 K CB -0.014 32.474 32.500 -0.021 0.000 0.713 98 K HN 0.285 nan 8.250 nan 0.000 0.439 99 E N 0.431 120.630 120.200 -0.001 0.000 2.150 99 E HA -0.131 4.217 4.350 -0.002 0.000 0.193 99 E C 1.129 177.736 176.600 0.012 0.000 0.985 99 E CA 0.753 57.158 56.400 0.008 0.000 0.814 99 E CB 0.122 29.830 29.700 0.013 0.000 0.752 99 E HN 0.193 nan 8.360 nan 0.000 0.466 100 K N -0.173 120.235 120.400 0.014 0.000 2.790 100 K HA -0.011 4.307 4.320 -0.002 0.000 0.229 100 K C 0.780 177.390 176.600 0.016 0.000 1.040 100 K CA 0.476 56.776 56.287 0.022 0.000 1.211 100 K CB -0.225 32.297 32.500 0.035 0.000 1.002 100 K HN 0.255 nan 8.250 nan 0.000 0.479 101 G N 1.177 109.983 108.800 0.010 0.000 3.548 101 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.224 101 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.224 101 G C 0.372 175.276 174.900 0.007 0.000 1.351 101 G CA 0.328 45.434 45.100 0.009 0.000 0.905 101 G HN 0.364 nan 8.290 nan 0.000 0.561 102 I N 1.696 122.270 120.570 0.006 0.000 3.055 102 I HA 0.195 4.364 4.170 -0.002 0.000 0.308 102 I C 1.034 177.153 176.117 0.003 0.000 1.224 102 I CA 0.352 61.654 61.300 0.004 0.000 1.443 102 I CB 0.483 38.479 38.000 -0.008 0.000 1.318 102 I HN 0.175 nan 8.210 nan 0.000 0.577 103 V N 6.444 126.380 119.914 0.037 0.000 2.481 103 V HA 0.300 4.418 4.120 -0.002 0.000 0.286 103 V C 0.093 176.227 176.094 0.066 0.000 1.042 103 V CA -0.807 61.535 62.300 0.070 0.000 0.928 103 V CB 1.498 33.406 31.823 0.142 0.000 0.986 103 V HN 0.409 nan 8.190 nan 0.000 0.462 104 V N 3.191 123.086 119.914 -0.032 0.000 2.509 104 V HA 0.755 4.873 4.120 -0.002 0.000 0.284 104 V C 0.748 176.615 176.094 -0.378 0.000 1.047 104 V CA -0.047 62.150 62.300 -0.172 0.000 0.952 104 V CB 1.243 32.957 31.823 -0.183 0.000 0.988 104 V HN 1.031 nan 8.190 nan 0.000 0.469 105 G N 3.425 111.820 108.800 -0.674 0.000 2.542 105 G HA2 0.675 4.634 3.960 -0.002 0.000 0.311 105 G HA3 0.675 4.634 3.960 -0.002 0.000 0.311 105 G C -1.497 172.971 174.900 -0.719 0.000 1.298 105 G CA -0.553 43.755 45.100 -1.320 0.000 0.973 105 G HN 0.577 nan 8.290 nan 0.000 0.487 106 I N 0.307 120.507 120.570 -0.618 0.000 2.525 106 I HA 0.528 4.697 4.170 -0.002 0.000 0.301 106 I C 0.211 176.091 176.117 -0.394 0.000 0.992 106 I CA -1.438 59.561 61.300 -0.501 0.000 1.162 106 I CB 1.827 39.361 38.000 -0.777 0.000 1.332 106 I HN 0.396 nan 8.210 nan 0.000 0.458 107 K N 7.006 127.248 120.400 -0.264 0.000 2.273 107 K HA 0.270 4.589 4.320 -0.002 0.000 0.287 107 K C 0.227 176.694 176.600 -0.221 0.000 1.089 107 K CA -0.249 55.959 56.287 -0.131 0.000 0.909 107 K CB 0.436 32.965 32.500 0.048 0.000 1.123 107 K HN 0.811 nan 8.250 nan 0.000 0.473 108 L N 2.668 123.757 121.223 -0.224 0.000 2.362 108 L HA -0.139 4.199 4.340 -0.002 0.000 0.219 108 L C 0.474 177.217 176.870 -0.211 0.000 1.134 108 L CA 0.969 55.670 54.840 -0.232 0.000 0.807 108 L CB -0.516 41.467 42.059 -0.127 0.000 0.927 108 L HN 0.767 nan 8.230 nan 0.000 0.447 129 G N 2.894 111.732 108.800 0.064 0.000 2.258 129 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.274 129 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.274 129 G C 0.984 175.921 174.900 0.062 0.000 1.021 129 G CA 0.844 45.979 45.100 0.059 0.000 0.798 129 G HN 1.069 nan 8.290 nan 0.000 0.507 130 L N -1.267 120.003 121.223 0.078 0.000 2.642 130 L HA 0.284 4.623 4.340 -0.002 0.000 0.236 130 L C 2.284 179.227 176.870 0.121 0.000 1.169 130 L CA 2.059 56.950 54.840 0.085 0.000 0.851 130 L CB -0.972 41.136 42.059 0.083 0.000 0.968 130 L HN 0.299 nan 8.230 nan 0.000 0.453 131 S N 0.393 116.160 115.700 0.112 0.000 2.356 131 S HA -0.207 4.262 4.470 -0.002 0.000 0.223 131 S C 1.863 176.512 174.600 0.082 0.000 1.032 131 S CA 1.521 59.783 58.200 0.104 0.000 1.005 131 S CB -0.125 63.128 63.200 0.088 0.000 0.867 131 S HN 0.646 nan 8.310 nan 0.000 0.449 132 E N 1.156 121.392 120.200 0.059 0.000 2.077 132 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 132 E C 2.365 178.982 176.600 0.029 0.000 0.989 132 E CA 1.311 57.732 56.400 0.035 0.000 0.800 132 E CB -0.225 29.486 29.700 0.018 0.000 0.746 132 E HN 0.570 nan 8.360 nan 0.000 0.452 133 R N 0.122 120.648 120.500 0.043 0.000 2.083 133 R HA -0.125 4.214 4.340 -0.002 0.000 0.237 133 R C 2.471 178.853 176.300 0.137 0.000 1.137 133 R CA 1.448 57.565 56.100 0.029 0.000 0.951 133 R CB -1.103 29.271 30.300 0.124 0.000 0.851 133 R HN 0.224 nan 8.270 nan 0.000 0.434 134 C N 0.907 120.337 119.300 0.216 0.000 2.359 134 C HA -0.218 4.240 4.460 -0.002 0.000 0.279 134 C C 3.082 178.168 174.990 0.160 0.000 1.191 134 C CA 1.163 60.320 59.018 0.232 0.000 1.764 134 C CB -1.285 26.554 27.740 0.164 0.000 2.026 134 C HN 0.679 nan 8.230 nan 0.000 0.442 135 A N -0.491 122.386 122.820 0.095 0.000 1.971 135 A HA -0.343 3.976 4.320 -0.002 0.000 0.222 135 A C 1.991 179.604 177.584 0.048 0.000 1.182 135 A CA 2.699 54.774 52.037 0.062 0.000 0.649 135 A CB -0.740 18.285 19.000 0.040 0.000 0.818 135 A HN 0.705 nan 8.150 nan 0.000 0.458 136 Q N -1.315 118.496 119.800 0.018 0.000 1.990 136 Q HA -0.135 4.204 4.340 -0.002 0.000 0.200 136 Q C 1.736 177.738 176.000 0.003 0.000 0.980 136 Q CA 2.015 57.794 55.803 -0.039 0.000 0.832 136 Q CB -0.596 28.050 28.738 -0.154 0.000 0.897 136 Q HN 0.707 nan 8.270 nan 0.000 0.427 137 Y N 0.204 120.512 120.300 0.013 0.000 2.465 137 Y HA -0.161 4.387 4.550 -0.002 0.000 0.289 137 Y C 2.065 177.949 175.900 -0.027 0.000 1.150 137 Y CA 1.439 59.529 58.100 -0.016 0.000 1.293 137 Y CB -0.185 38.244 38.460 -0.052 0.000 0.977 137 Y HN 0.115 nan 8.280 nan 0.000 0.556 138 K N 0.816 121.302 120.400 0.144 0.000 2.116 138 K HA -0.063 4.255 4.320 -0.002 0.000 0.203 138 K C 1.748 178.381 176.600 0.054 0.000 1.052 138 K CA 1.300 57.635 56.287 0.080 0.000 0.952 138 K CB -0.080 32.462 32.500 0.070 0.000 0.729 138 K HN 0.058 nan 8.250 nan 0.000 0.446 139 K N 0.261 120.690 120.400 0.049 0.000 2.147 139 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 139 K C 0.868 177.489 176.600 0.034 0.000 1.049 139 K CA 1.559 57.865 56.287 0.033 0.000 0.936 139 K CB -0.016 32.499 32.500 0.024 0.000 0.722 139 K HN 0.208 nan 8.250 nan 0.000 0.446 140 D N -1.206 119.222 120.400 0.047 0.000 2.347 140 D HA 0.018 4.657 4.640 -0.002 0.000 0.213 140 D C 0.959 177.258 176.300 -0.002 0.000 0.985 140 D CA 0.912 54.933 54.000 0.036 0.000 0.879 140 D CB 0.717 41.551 40.800 0.057 0.000 0.919 140 D HN 0.396 nan 8.370 nan 0.000 0.526 141 G N -0.680 108.121 108.800 0.001 0.000 2.205 141 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.180 141 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.180 141 G C 0.066 174.941 174.900 -0.042 0.000 1.004 141 G CA -0.076 45.011 45.100 -0.020 0.000 0.670 141 G HN 0.207 nan 8.290 nan 0.000 0.496 142 V N 1.346 121.236 119.914 -0.039 0.000 2.498 142 V HA 0.486 4.605 4.120 -0.002 0.000 0.279 142 V C 0.299 176.366 176.094 -0.045 0.000 1.048 142 V CA -0.084 62.156 62.300 -0.100 0.000 0.967 142 V CB 1.676 33.419 31.823 -0.134 0.000 0.988 142 V HN 0.191 nan 8.190 nan 0.000 0.473 143 D N 3.782 124.162 120.400 -0.033 0.000 2.501 143 D HA 0.274 4.913 4.640 -0.002 0.000 0.224 143 D C -0.482 175.939 176.300 0.201 0.000 1.202 143 D CA 0.430 54.477 54.000 0.077 0.000 0.829 143 D CB 0.884 41.746 40.800 0.103 0.000 1.023 143 D HN 0.533 nan 8.370 nan 0.000 0.499 144 F N -1.398 118.540 119.950 -0.020 0.000 2.704 144 F HA 0.568 5.094 4.527 -0.002 0.000 0.312 144 F C -0.981 174.808 175.800 -0.019 0.000 1.108 144 F CA -1.174 56.818 58.000 -0.013 0.000 1.005 144 F CB 0.670 39.657 39.000 -0.022 0.000 1.277 144 F HN -0.185 nan 8.300 nan 0.000 0.445 145 G N 1.986 110.899 108.800 0.188 0.000 2.818 145 G HA2 0.663 4.622 3.960 -0.002 0.000 0.286 145 G HA3 0.663 4.622 3.960 -0.002 0.000 0.286 145 G C -2.276 172.779 174.900 0.258 0.000 1.364 145 G CA -1.187 43.950 45.100 0.061 0.000 0.938 145 G HN 0.924 nan 8.290 nan 0.000 0.490 146 K N -1.389 119.096 120.400 0.141 0.000 2.444 146 K HA 0.636 4.954 4.320 -0.002 0.000 0.252 146 K C -2.212 174.416 176.600 0.046 0.000 0.993 146 K CA -0.935 55.452 56.287 0.167 0.000 0.847 146 K CB 2.839 35.414 32.500 0.125 0.000 1.340 146 K HN 0.536 nan 8.250 nan 0.000 0.446 147 W N 3.507 124.653 121.300 -0.256 0.000 4.316 147 W HA 0.244 4.903 4.660 -0.002 0.000 0.283 147 W C -2.281 174.093 176.519 -0.241 0.000 1.252 147 W CA -0.563 56.535 57.345 -0.411 0.000 1.358 147 W CB 0.293 29.180 29.460 -0.955 0.000 1.144 147 W HN 0.675 nan 8.180 nan 0.000 0.466 148 R N 6.759 127.534 120.500 0.458 0.000 2.360 148 R HA 0.616 4.955 4.340 -0.002 0.000 0.318 148 R C -2.111 174.393 176.300 0.339 0.000 0.950 148 R CA -1.234 54.999 56.100 0.222 0.000 0.837 148 R CB 1.608 31.972 30.300 0.107 0.000 1.165 148 R HN 0.151 nan 8.270 nan 0.000 0.458 160 S N 3.437 119.133 115.700 -0.007 0.000 2.387 160 S HA -0.127 4.342 4.470 -0.002 0.000 0.230 160 S C 1.731 176.327 174.600 -0.007 0.000 1.035 160 S CA 1.719 59.915 58.200 -0.007 0.000 1.014 160 S CB -0.377 62.826 63.200 0.004 0.000 0.836 160 S HN 0.715 nan 8.310 nan 0.000 0.466 161 L N 1.814 123.036 121.223 -0.002 0.000 2.023 161 L HA 0.100 4.439 4.340 -0.002 0.000 0.205 161 L C 2.369 179.237 176.870 -0.004 0.000 1.073 161 L CA 1.791 56.632 54.840 0.000 0.000 0.745 161 L CB -1.341 40.721 42.059 0.005 0.000 0.900 161 L HN 0.211 nan 8.230 nan 0.000 0.435 162 A N 0.431 123.248 122.820 -0.005 0.000 1.863 162 A HA -0.312 4.007 4.320 -0.002 0.000 0.218 162 A C 2.255 179.827 177.584 -0.020 0.000 1.233 162 A CA 2.787 54.819 52.037 -0.008 0.000 0.655 162 A CB -1.346 17.648 19.000 -0.010 0.000 0.839 162 A HN 0.522 nan 8.150 nan 0.000 0.454 163 I N -0.436 120.115 120.570 -0.030 0.000 2.290 163 I HA -0.397 3.772 4.170 -0.002 0.000 0.253 163 I C 2.818 178.909 176.117 -0.044 0.000 1.112 163 I CA 2.139 63.412 61.300 -0.046 0.000 1.377 163 I CB -0.469 37.498 38.000 -0.054 0.000 1.060 163 I HN 0.626 nan 8.210 nan 0.000 0.428 164 Q N 0.753 120.537 119.800 -0.026 0.000 2.046 164 Q HA -0.211 4.128 4.340 -0.002 0.000 0.200 164 Q C 2.166 178.157 176.000 -0.016 0.000 0.975 164 Q CA 1.335 57.127 55.803 -0.017 0.000 0.836 164 Q CB 0.116 28.852 28.738 -0.003 0.000 0.896 164 Q HN 0.439 nan 8.270 nan 0.000 0.428 165 E N 0.578 120.772 120.200 -0.010 0.000 2.077 165 E HA -0.163 4.185 4.350 -0.002 0.000 0.193 165 E C 1.744 178.324 176.600 -0.033 0.000 0.989 165 E CA 1.237 57.634 56.400 -0.004 0.000 0.800 165 E CB -0.282 29.424 29.700 0.009 0.000 0.746 165 E HN 0.430 nan 8.360 nan 0.000 0.452 166 N N 1.345 120.016 118.700 -0.048 0.000 2.025 166 N HA -0.176 4.563 4.740 -0.002 0.000 0.194 166 N C 1.845 177.271 175.510 -0.141 0.000 1.044 166 N CA 1.927 54.924 53.050 -0.088 0.000 0.851 166 N CB -0.488 37.950 38.487 -0.080 0.000 1.036 166 N HN 0.179 nan 8.380 nan 0.000 0.422 167 A N 1.311 124.060 122.820 -0.120 0.000 1.884 167 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 167 A C 1.910 179.389 177.584 -0.174 0.000 1.197 167 A CA 1.868 53.817 52.037 -0.148 0.000 0.637 167 A CB -0.745 18.197 19.000 -0.098 0.000 0.827 167 A HN 0.330 nan 8.150 nan 0.000 0.450 168 N N 0.052 118.691 118.700 -0.103 0.000 2.244 168 N HA -0.056 4.683 4.740 -0.002 0.000 0.183 168 N C 1.914 177.298 175.510 -0.210 0.000 1.016 168 N CA 1.324 54.320 53.050 -0.090 0.000 0.866 168 N CB -0.460 38.084 38.487 0.095 0.000 0.980 168 N HN 0.520 nan 8.380 nan 0.000 0.430 169 A N 1.727 124.438 122.820 -0.182 0.000 1.855 169 A HA -0.022 4.296 4.320 -0.002 0.000 0.215 169 A C 2.283 179.609 177.584 -0.431 0.000 1.191 169 A CA 0.783 52.678 52.037 -0.237 0.000 0.613 169 A CB -0.935 17.945 19.000 -0.199 0.000 0.829 169 A HN 0.175 nan 8.150 nan 0.000 0.442 170 L N -0.832 120.114 121.223 -0.461 0.000 2.450 170 L HA -0.235 4.103 4.340 -0.002 0.000 0.225 170 L C 2.629 179.271 176.870 -0.379 0.000 1.145 170 L CA 0.883 55.475 54.840 -0.413 0.000 0.801 170 L CB -0.177 41.670 42.059 -0.352 0.000 0.924 170 L HN 0.502 nan 8.230 nan 0.000 0.447 171 A N -0.872 121.675 122.820 -0.454 0.000 2.085 171 A HA 0.030 4.349 4.320 -0.002 0.000 0.208 171 A C 2.242 179.496 177.584 -0.551 0.000 1.191 171 A CA 0.034 51.729 52.037 -0.570 0.000 0.799 171 A CB -0.010 18.512 19.000 -0.796 0.000 0.877 171 A HN 0.244 nan 8.150 nan 0.000 0.473 172 R N -1.038 119.201 120.500 -0.434 0.000 2.061 172 R HA -0.116 4.223 4.340 -0.002 0.000 0.230 172 R C 2.197 178.463 176.300 -0.056 0.000 1.140 172 R CA 1.762 57.770 56.100 -0.153 0.000 0.940 172 R CB -0.802 29.496 30.300 -0.003 0.000 0.839 172 R HN 0.651 nan 8.270 nan 0.000 0.429 173 Y N 1.739 121.960 120.300 -0.132 0.000 2.193 173 Y HA -0.238 4.311 4.550 -0.002 0.000 0.285 173 Y C 2.125 178.005 175.900 -0.034 0.000 1.166 173 Y CA 0.964 59.060 58.100 -0.005 0.000 1.181 173 Y CB -0.715 37.697 38.460 -0.080 0.000 0.976 173 Y HN 0.068 nan 8.280 nan 0.000 0.520 174 A N 0.717 123.092 122.820 -0.742 0.000 1.859 174 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 174 A C 2.450 179.829 177.584 -0.343 0.000 1.198 174 A CA 2.951 54.544 52.037 -0.739 0.000 0.629 174 A CB -1.464 17.218 19.000 -0.530 0.000 0.830 174 A HN 0.669 nan 8.150 nan 0.000 0.446 175 S N -0.162 115.424 115.700 -0.191 0.000 2.481 175 S HA 0.018 4.487 4.470 -0.002 0.000 0.231 175 S C 1.674 176.265 174.600 -0.015 0.000 0.996 175 S CA 1.162 59.324 58.200 -0.063 0.000 0.942 175 S CB -0.560 62.642 63.200 0.004 0.000 0.768 175 S HN 0.504 nan 8.310 nan 0.000 0.520 176 I N 1.152 121.721 120.570 -0.002 0.000 2.353 176 I HA -0.144 4.024 4.170 -0.002 0.000 0.248 176 I C 2.246 178.403 176.117 0.067 0.000 1.119 176 I CA 0.591 61.932 61.300 0.068 0.000 1.417 176 I CB -0.548 37.539 38.000 0.145 0.000 1.078 176 I HN 0.381 nan 8.210 nan 0.000 0.421 177 C N 0.321 119.640 119.300 0.031 0.000 2.473 177 C HA -0.153 4.306 4.460 -0.002 0.000 0.279 177 C C 2.765 177.776 174.990 0.034 0.000 1.250 177 C CA 0.618 59.666 59.018 0.050 0.000 1.713 177 C CB -1.149 26.597 27.740 0.010 0.000 2.066 177 C HN 0.495 nan 8.230 nan 0.000 0.474 178 Q N 0.169 119.970 119.800 0.002 0.000 2.297 178 Q HA -0.245 4.094 4.340 -0.002 0.000 0.208 178 Q C 2.182 178.197 176.000 0.026 0.000 0.981 178 Q CA 1.281 57.096 55.803 0.020 0.000 0.876 178 Q CB -0.195 28.554 28.738 0.019 0.000 0.921 178 Q HN 0.592 nan 8.270 nan 0.000 0.446 179 Q N 0.458 120.276 119.800 0.029 0.000 2.123 179 Q HA -0.018 4.321 4.340 -0.002 0.000 0.199 179 Q C 0.557 176.580 176.000 0.038 0.000 0.966 179 Q CA 1.037 56.861 55.803 0.034 0.000 0.845 179 Q CB 0.297 29.061 28.738 0.043 0.000 0.907 179 Q HN 0.288 nan 8.270 nan 0.000 0.439 180 N N -0.279 118.451 118.700 0.050 0.000 2.451 180 N HA 0.171 4.910 4.740 -0.002 0.000 0.264 180 N C -0.208 175.335 175.510 0.056 0.000 1.167 180 N CA 0.620 53.704 53.050 0.056 0.000 0.898 180 N CB 0.657 39.189 38.487 0.075 0.000 1.176 180 N HN 0.303 nan 8.380 nan 0.000 0.507 181 G N 1.088 109.915 108.800 0.045 0.000 2.390 181 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.299 181 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.299 181 G C -0.066 174.870 174.900 0.061 0.000 1.002 181 G CA 0.505 45.633 45.100 0.046 0.000 0.979 181 G HN 0.336 nan 8.290 nan 0.000 0.513 182 L N -1.303 119.961 121.223 0.069 0.000 2.323 182 L HA 0.646 4.985 4.340 -0.002 0.000 0.265 182 L C 0.259 177.186 176.870 0.094 0.000 1.012 182 L CA -1.364 53.532 54.840 0.092 0.000 0.820 182 L CB 2.244 44.361 42.059 0.096 0.000 1.334 182 L HN -0.116 nan 8.230 nan 0.000 0.427 183 V N 2.940 122.942 119.914 0.148 0.000 2.294 183 V HA 0.220 4.339 4.120 -0.002 0.000 0.272 183 V C -2.054 174.107 176.094 0.111 0.000 1.027 183 V CA -1.558 60.799 62.300 0.095 0.000 0.823 183 V CB 1.116 32.969 31.823 0.051 0.000 1.030 183 V HN 0.545 nan 8.190 nan 0.000 0.457 184 P HA 0.108 nan 4.420 nan 0.000 0.264 184 P C -0.109 177.181 177.300 -0.017 0.000 1.229 184 P CA 0.306 63.362 63.100 -0.074 0.000 0.780 184 P CB 0.584 32.050 31.700 -0.390 0.000 0.808 185 I N 4.945 125.608 120.570 0.155 0.000 2.243 185 I HA 0.025 4.194 4.170 -0.002 0.000 0.297 185 I C 0.662 176.834 176.117 0.093 0.000 1.161 185 I CA -0.669 60.683 61.300 0.087 0.000 1.298 185 I CB 0.447 38.527 38.000 0.133 0.000 1.475 185 I HN 0.061 nan 8.210 nan 0.000 0.561 186 V N 6.151 126.050 119.914 -0.025 0.000 2.644 186 V HA -0.098 4.020 4.120 -0.002 0.000 0.305 186 V C 0.699 176.753 176.094 -0.067 0.000 1.053 186 V CA 0.604 62.861 62.300 -0.070 0.000 1.186 186 V CB 0.394 32.084 31.823 -0.222 0.000 0.895 186 V HN 0.679 nan 8.190 nan 0.000 0.490 187 E N 7.082 127.244 120.200 -0.062 0.000 2.518 187 E HA 0.356 4.705 4.350 -0.002 0.000 0.240 187 E C -2.491 174.049 176.600 -0.099 0.000 0.996 187 E CA -1.705 54.654 56.400 -0.067 0.000 0.768 187 E CB 1.867 31.561 29.700 -0.010 0.000 1.329 187 E HN 0.541 nan 8.360 nan 0.000 0.408 188 P HA 0.109 nan 4.420 nan 0.000 0.275 188 P C -0.738 176.511 177.300 -0.084 0.000 1.266 188 P CA -0.207 62.820 63.100 -0.121 0.000 0.793 188 P CB 1.101 32.721 31.700 -0.133 0.000 1.074 189 E N -0.886 119.269 120.200 -0.074 0.000 2.370 189 E HA 0.771 5.120 4.350 -0.002 0.000 0.259 189 E C -0.898 175.667 176.600 -0.057 0.000 0.947 189 E CA -1.131 55.238 56.400 -0.052 0.000 0.809 189 E CB 0.986 30.664 29.700 -0.035 0.000 1.300 189 E HN 0.139 nan 8.360 nan 0.000 0.419 190 V N -0.183 119.705 119.914 -0.043 0.000 3.177 190 V HA 0.326 4.445 4.120 -0.002 0.000 0.287 190 V C -1.109 174.968 176.094 -0.028 0.000 1.465 190 V CA -0.806 61.464 62.300 -0.050 0.000 1.020 190 V CB 1.658 33.446 31.823 -0.058 0.000 1.152 190 V HN 0.644 nan 8.190 nan 0.000 0.448 191 I N 2.346 122.901 120.570 -0.024 0.000 2.525 191 I HA 0.440 4.609 4.170 -0.002 0.000 0.301 191 I C -2.128 173.998 176.117 0.015 0.000 0.992 191 I CA -2.019 59.281 61.300 0.000 0.000 1.162 191 I CB 2.102 40.108 38.000 0.010 0.000 1.332 191 I HN 0.449 nan 8.210 nan 0.000 0.458 192 P HA 0.073 nan 4.420 nan 0.000 0.262 192 P C -1.173 176.163 177.300 0.060 0.000 1.647 192 P CA 0.359 63.481 63.100 0.038 0.000 0.865 192 P CB -0.305 31.413 31.700 0.030 0.000 1.834 198 L N 0.832 122.021 121.223 -0.055 0.000 1.971 198 L HA -0.064 4.275 4.340 -0.002 0.000 0.215 198 L C 2.086 178.903 176.870 -0.088 0.000 1.072 198 L CA 2.679 57.310 54.840 -0.349 0.000 0.758 198 L CB -1.130 40.285 42.059 -1.074 0.000 0.889 198 L HN 0.713 nan 8.230 nan 0.000 0.433 199 E N -2.106 118.101 120.200 0.013 0.000 2.209 199 E HA -0.324 4.025 4.350 -0.002 0.000 0.196 199 E C 2.083 178.775 176.600 0.153 0.000 0.993 199 E CA 1.287 57.734 56.400 0.077 0.000 0.819 199 E CB -0.074 29.684 29.700 0.097 0.000 0.745 199 E HN 0.752 nan 8.360 nan 0.000 0.477 200 H N -0.398 118.713 119.070 0.068 0.000 2.294 200 H HA -0.066 4.489 4.556 -0.002 0.000 0.306 200 H C 2.181 177.556 175.328 0.078 0.000 1.065 200 H CA 1.868 57.981 56.048 0.108 0.000 1.343 200 H CB -0.876 28.936 29.762 0.083 0.000 1.396 200 H HN 0.245 nan 8.280 nan 0.000 0.506 201 C N 0.989 120.242 119.300 -0.078 0.000 2.403 201 C HA -0.161 4.298 4.460 -0.002 0.000 0.279 201 C C 2.738 177.659 174.990 -0.115 0.000 1.269 201 C CA 1.722 60.647 59.018 -0.155 0.000 1.774 201 C CB -1.109 26.596 27.740 -0.059 0.000 1.993 201 C HN 0.714 nan 8.230 nan 0.000 0.496 202 Q N -0.934 118.843 119.800 -0.038 0.000 1.967 202 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 202 Q C 2.184 178.208 176.000 0.039 0.000 0.985 202 Q CA 2.222 58.030 55.803 0.008 0.000 0.839 202 Q CB -0.744 28.018 28.738 0.039 0.000 0.906 202 Q HN 0.822 nan 8.270 nan 0.000 0.423 203 Y N 1.229 121.497 120.300 -0.054 0.000 2.139 203 Y HA -0.275 4.274 4.550 -0.002 0.000 0.282 203 Y C 2.002 177.858 175.900 -0.074 0.000 1.179 203 Y CA 1.666 59.740 58.100 -0.044 0.000 1.161 203 Y CB -0.756 37.694 38.460 -0.016 0.000 0.970 203 Y HN -0.020 nan 8.280 nan 0.000 0.511 204 V N -0.365 119.292 119.914 -0.429 0.000 2.261 204 V HA -0.337 3.782 4.120 -0.002 0.000 0.246 204 V C 2.365 178.291 176.094 -0.279 0.000 1.047 204 V CA 2.501 64.504 62.300 -0.496 0.000 1.015 204 V CB -1.451 30.117 31.823 -0.426 0.000 0.642 204 V HN 0.449 nan 8.190 nan 0.000 0.446 205 T N 0.100 114.550 114.554 -0.174 0.000 2.685 205 T HA -0.279 4.070 4.350 -0.002 0.000 0.268 205 T C 1.767 176.423 174.700 -0.074 0.000 1.034 205 T CA 2.125 64.163 62.100 -0.103 0.000 1.149 205 T CB -0.363 68.470 68.868 -0.058 0.000 0.860 205 T HN 0.666 nan 8.240 nan 0.000 0.449 206 E N 0.686 120.859 120.200 -0.046 0.000 2.106 206 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 206 E C 2.347 178.936 176.600 -0.018 0.000 0.984 206 E CA 0.824 57.225 56.400 0.002 0.000 0.806 206 E CB -0.065 29.675 29.700 0.066 0.000 0.750 206 E HN 0.481 nan 8.360 nan 0.000 0.458 207 K N 0.670 121.017 120.400 -0.089 0.000 1.973 207 K HA -0.105 4.214 4.320 -0.002 0.000 0.210 207 K C 2.245 178.799 176.600 -0.076 0.000 1.045 207 K CA 1.393 57.624 56.287 -0.093 0.000 0.937 207 K CB -0.309 32.062 32.500 -0.215 0.000 0.721 207 K HN -0.044 nan 8.250 nan 0.000 0.438 208 V N 2.047 121.895 119.914 -0.110 0.000 2.527 208 V HA -0.245 3.874 4.120 -0.002 0.000 0.255 208 V C 2.122 178.172 176.094 -0.072 0.000 1.081 208 V CA 1.626 63.868 62.300 -0.096 0.000 1.092 208 V CB -0.568 31.188 31.823 -0.111 0.000 0.673 208 V HN 0.299 nan 8.190 nan 0.000 0.470 209 L N -0.700 120.500 121.223 -0.038 0.000 2.446 209 L HA 0.121 4.460 4.340 -0.002 0.000 0.219 209 L C 2.493 179.417 176.870 0.089 0.000 1.116 209 L CA 0.831 55.686 54.840 0.024 0.000 0.844 209 L CB -0.372 41.716 42.059 0.048 0.000 0.970 209 L HN 0.343 nan 8.230 nan 0.000 0.457 210 A N -0.164 122.683 122.820 0.045 0.000 1.935 210 A HA 0.033 4.351 4.320 -0.002 0.000 0.214 210 A C 2.489 180.092 177.584 0.032 0.000 1.178 210 A CA 1.121 53.195 52.037 0.062 0.000 0.640 210 A CB -0.395 18.630 19.000 0.041 0.000 0.825 210 A HN 0.317 nan 8.150 nan 0.000 0.447 211 A N -0.123 122.691 122.820 -0.009 0.000 1.883 211 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 211 A C 2.216 179.762 177.584 -0.063 0.000 1.186 211 A CA 2.070 54.089 52.037 -0.031 0.000 0.624 211 A CB -1.019 17.950 19.000 -0.051 0.000 0.822 211 A HN 0.406 nan 8.150 nan 0.000 0.444 212 V N -1.878 117.963 119.914 -0.122 0.000 2.307 212 V HA -0.247 3.872 4.120 -0.002 0.000 0.245 212 V C 2.332 178.219 176.094 -0.344 0.000 1.045 212 V CA 1.893 64.033 62.300 -0.267 0.000 1.024 212 V CB -1.089 30.495 31.823 -0.397 0.000 0.651 212 V HN 0.638 nan 8.190 nan 0.000 0.449 213 Y N 0.336 120.601 120.300 -0.060 0.000 2.516 213 Y HA -0.062 4.486 4.550 -0.003 0.000 0.291 213 Y C 2.333 178.222 175.900 -0.019 0.000 1.131 213 Y CA 1.324 59.396 58.100 -0.047 0.000 1.281 213 Y CB -0.229 38.205 38.460 -0.043 0.000 1.013 213 Y HN 0.200 nan 8.280 nan 0.000 0.554 214 K N 0.701 121.144 120.400 0.072 0.000 2.044 214 K HA 0.010 4.329 4.320 -0.002 0.000 0.204 214 K C 2.161 178.794 176.600 0.053 0.000 1.049 214 K CA 1.294 57.618 56.287 0.062 0.000 0.945 214 K CB -0.608 31.918 32.500 0.044 0.000 0.724 214 K HN 0.068 nan 8.250 nan 0.000 0.440 215 A N 1.235 124.066 122.820 0.018 0.000 1.859 215 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 215 A C 2.231 179.883 177.584 0.114 0.000 1.198 215 A CA 2.045 54.118 52.037 0.061 0.000 0.629 215 A CB -1.094 17.871 19.000 -0.060 0.000 0.830 215 A HN 0.337 nan 8.150 nan 0.000 0.446 216 L N 0.176 121.370 121.223 -0.049 0.000 2.263 216 L HA -0.213 4.126 4.340 -0.002 0.000 0.216 216 L C 2.482 179.394 176.870 0.070 0.000 1.111 216 L CA 1.340 56.147 54.840 -0.054 0.000 0.773 216 L CB -0.530 41.438 42.059 -0.151 0.000 0.906 216 L HN 0.560 nan 8.230 nan 0.000 0.439 217 N N -0.249 118.509 118.700 0.097 0.000 2.251 217 N HA -0.150 4.589 4.740 -0.002 0.000 0.181 217 N C 1.329 176.917 175.510 0.130 0.000 1.019 217 N CA 1.106 54.224 53.050 0.114 0.000 0.862 217 N CB 0.088 38.633 38.487 0.096 0.000 0.992 217 N HN 0.252 nan 8.380 nan 0.000 0.429 218 D N 0.156 120.623 120.400 0.112 0.000 2.182 218 D HA -0.146 4.492 4.640 -0.002 0.000 0.201 218 D C 1.027 177.319 176.300 -0.013 0.000 0.986 218 D CA 1.068 55.084 54.000 0.026 0.000 0.847 218 D CB -0.425 40.354 40.800 -0.034 0.000 0.942 218 D HN 0.560 nan 8.370 nan 0.000 0.467 219 H N -0.980 118.113 119.070 0.039 0.000 2.526 219 H HA 0.011 4.566 4.556 -0.002 0.000 0.274 219 H C -0.039 175.367 175.328 0.130 0.000 0.999 219 H CA 0.005 56.084 56.048 0.051 0.000 1.157 219 H CB 0.054 29.818 29.762 0.004 0.000 1.407 219 H HN 0.209 nan 8.280 nan 0.000 0.568 220 H N 0.229 119.360 119.070 0.101 0.000 2.672 220 H HA -0.150 4.406 4.556 -0.001 0.000 0.325 220 H C -1.077 174.302 175.328 0.085 0.000 1.158 220 H CA -0.010 56.084 56.048 0.077 0.000 1.134 220 H CB -1.936 27.858 29.762 0.053 0.000 1.553 220 H HN 0.022 nan 8.280 nan 0.000 0.419 221 V N 3.246 123.166 119.914 0.011 0.000 2.406 221 V HA 0.008 4.127 4.120 -0.002 0.000 0.272 221 V C 0.592 176.659 176.094 -0.045 0.000 1.043 221 V CA -0.360 61.921 62.300 -0.031 0.000 0.915 221 V CB 0.507 32.294 31.823 -0.060 0.000 0.988 221 V HN 0.520 nan 8.190 nan 0.000 0.466 222 Y N 5.737 125.935 120.300 -0.169 0.000 2.643 222 Y HA 0.080 4.629 4.550 -0.001 0.000 0.353 222 Y C 1.154 177.006 175.900 -0.081 0.000 1.257 222 Y CA -0.358 57.655 58.100 -0.145 0.000 1.779 222 Y CB -0.410 37.981 38.460 -0.116 0.000 1.495 222 Y HN 0.659 nan 8.280 nan 0.000 0.466 223 L N 2.752 123.840 121.223 -0.226 0.000 2.137 223 L HA -0.283 4.055 4.340 -0.002 0.000 0.213 223 L C 1.722 178.387 176.870 -0.343 0.000 1.085 223 L CA 1.661 56.384 54.840 -0.195 0.000 0.760 223 L CB -0.226 41.783 42.059 -0.083 0.000 0.893 223 L HN 0.465 nan 8.230 nan 0.000 0.434 224 E N -0.266 119.492 120.200 -0.736 0.000 2.478 224 E HA -0.053 4.296 4.350 -0.002 0.000 0.198 224 E C 1.411 177.702 176.600 -0.514 0.000 1.046 224 E CA 0.779 56.756 56.400 -0.706 0.000 0.870 224 E CB -0.024 29.114 29.700 -0.936 0.000 0.818 224 E HN 0.395 nan 8.360 nan 0.000 0.527 225 G N 0.058 108.601 108.800 -0.429 0.000 4.644 225 G HA2 0.230 4.189 3.960 -0.002 0.000 0.307 225 G HA3 0.230 4.189 3.960 -0.002 0.000 0.307 225 G C -0.217 174.636 174.900 -0.078 0.000 1.331 225 G CA -0.303 44.752 45.100 -0.077 0.000 1.059 225 G HN -0.020 nan 8.290 nan 0.000 0.590 226 T N -0.054 114.429 114.554 -0.119 0.000 2.804 226 T HA 0.748 5.097 4.350 -0.002 0.000 0.290 226 T C -1.109 173.527 174.700 -0.106 0.000 1.099 226 T CA -0.489 61.550 62.100 -0.101 0.000 1.011 226 T CB 2.066 70.885 68.868 -0.082 0.000 1.291 226 T HN 0.013 nan 8.240 nan 0.000 0.523 227 L N 1.439 122.600 121.223 -0.104 0.000 2.545 227 L HA 0.552 4.891 4.340 -0.002 0.000 0.258 227 L C -1.782 175.023 176.870 -0.108 0.000 0.942 227 L CA -0.889 53.874 54.840 -0.129 0.000 0.855 227 L CB 2.430 44.374 42.059 -0.191 0.000 1.374 227 L HN 0.454 nan 8.230 nan 0.000 0.411 228 L N 3.160 124.304 121.223 -0.133 0.000 2.329 228 L HA 0.482 4.821 4.340 -0.002 0.000 0.279 228 L C -0.320 176.430 176.870 -0.200 0.000 1.014 228 L CA -0.023 54.735 54.840 -0.136 0.000 0.814 228 L CB 1.396 43.384 42.059 -0.118 0.000 1.257 228 L HN 0.558 nan 8.230 nan 0.000 0.424 229 K N 6.853 127.153 120.400 -0.167 0.000 2.602 229 K HA 0.448 4.767 4.320 -0.002 0.000 0.201 229 K C -2.605 173.885 176.600 -0.183 0.000 1.070 229 K CA -1.686 54.507 56.287 -0.156 0.000 1.026 229 K CB 0.597 33.062 32.500 -0.059 0.000 1.534 229 K HN 0.413 nan 8.250 nan 0.000 0.560 230 P HA 0.050 nan 4.420 nan 0.000 0.274 230 P C -1.013 176.174 177.300 -0.188 0.000 1.256 230 P CA -0.334 62.580 63.100 -0.310 0.000 0.795 230 P CB 0.666 32.063 31.700 -0.503 0.000 1.038 231 N N -0.240 118.411 118.700 -0.083 0.000 2.447 231 N HA 0.439 5.178 4.740 -0.002 0.000 0.271 231 N C -0.246 175.330 175.510 0.109 0.000 1.226 231 N CA -0.760 52.309 53.050 0.031 0.000 0.980 231 N CB 0.385 38.879 38.487 0.011 0.000 1.206 231 N HN 0.279 nan 8.380 nan 0.000 0.558 232 M N 0.835 120.551 119.600 0.193 0.000 2.209 232 M HA 0.261 4.740 4.480 -0.002 0.000 0.355 232 M C -0.863 175.501 176.300 0.106 0.000 1.171 232 M CA -1.128 54.322 55.300 0.250 0.000 1.069 232 M CB 1.760 34.487 32.600 0.213 0.000 1.622 232 M HN 0.314 nan 8.290 nan 0.000 0.459 233 V N 3.679 123.646 119.914 0.088 0.000 2.458 233 V HA 0.160 4.279 4.120 -0.002 0.000 0.287 233 V C 0.585 176.661 176.094 -0.031 0.000 1.009 233 V CA 0.317 62.624 62.300 0.012 0.000 1.091 233 V CB -0.383 31.443 31.823 0.005 0.000 0.960 233 V HN 1.030 nan 8.190 nan 0.000 0.476 242 K N 1.388 121.563 120.400 -0.376 0.000 2.640 242 K HA 0.389 4.708 4.320 -0.002 0.000 0.245 242 K C -1.979 174.340 176.600 -0.468 0.000 0.962 242 K CA -0.357 55.773 56.287 -0.261 0.000 0.896 242 K CB 0.782 33.184 32.500 -0.165 0.000 1.147 242 K HN 0.405 nan 8.250 nan 0.000 0.445 243 Y N 0.455 120.770 120.300 0.025 0.000 2.549 243 Y HA 0.392 4.941 4.550 -0.002 0.000 0.339 243 Y C 0.559 176.474 175.900 0.024 0.000 1.053 243 Y CA -0.802 57.313 58.100 0.026 0.000 1.105 243 Y CB 2.311 40.790 38.460 0.031 0.000 1.258 243 Y HN 0.452 nan 8.280 nan 0.000 0.478 244 T N 1.741 116.408 114.554 0.187 0.000 2.895 244 T HA 0.299 4.648 4.350 -0.002 0.000 0.283 244 T C -2.029 172.732 174.700 0.102 0.000 1.014 244 T CA -2.458 59.709 62.100 0.113 0.000 1.037 244 T CB 1.184 70.099 68.868 0.078 0.000 1.006 244 T HN 0.333 nan 8.240 nan 0.000 0.468 245 P HA -0.192 nan 4.420 nan 0.000 0.222 245 P C 1.098 178.421 177.300 0.039 0.000 1.154 245 P CA 1.283 64.410 63.100 0.046 0.000 0.874 245 P CB 0.227 31.955 31.700 0.047 0.000 0.787 246 E N -0.612 119.618 120.200 0.050 0.000 2.033 246 E HA -0.221 4.128 4.350 -0.002 0.000 0.199 246 E C 2.130 178.758 176.600 0.047 0.000 1.011 246 E CA 1.556 57.982 56.400 0.044 0.000 0.815 246 E CB -0.916 28.812 29.700 0.048 0.000 0.755 246 E HN 0.432 nan 8.360 nan 0.000 0.451 247 Q N -0.174 119.671 119.800 0.074 0.000 1.990 247 Q HA -0.077 4.262 4.340 -0.002 0.000 0.200 247 Q C 2.316 178.337 176.000 0.034 0.000 0.980 247 Q CA 1.436 57.288 55.803 0.081 0.000 0.832 247 Q CB -0.436 28.408 28.738 0.177 0.000 0.897 247 Q HN 0.090 nan 8.270 nan 0.000 0.427 248 V N 1.220 121.158 119.914 0.040 0.000 2.527 248 V HA -0.338 3.781 4.120 -0.002 0.000 0.255 248 V C 2.118 178.208 176.094 -0.006 0.000 1.081 248 V CA 1.942 64.241 62.300 -0.003 0.000 1.092 248 V CB -0.831 31.010 31.823 0.029 0.000 0.673 248 V HN 0.480 nan 8.190 nan 0.000 0.470 249 A N -1.401 121.419 122.820 -0.001 0.000 1.903 249 A HA -0.090 4.229 4.320 -0.002 0.000 0.213 249 A C 2.026 179.616 177.584 0.010 0.000 1.185 249 A CA 1.640 53.667 52.037 -0.017 0.000 0.628 249 A CB -0.381 18.603 19.000 -0.027 0.000 0.830 249 A HN 0.456 nan 8.150 nan 0.000 0.446 250 M N 0.617 120.227 119.600 0.017 0.000 2.066 250 M HA 0.016 4.495 4.480 -0.002 0.000 0.259 250 M C 2.202 178.524 176.300 0.038 0.000 1.074 250 M CA 2.097 57.411 55.300 0.024 0.000 1.114 250 M CB -0.842 31.774 32.600 0.027 0.000 1.306 250 M HN 0.351 nan 8.290 nan 0.000 0.411 251 A N -0.866 121.968 122.820 0.023 0.000 1.954 251 A HA -0.273 4.046 4.320 -0.002 0.000 0.222 251 A C 2.223 179.839 177.584 0.052 0.000 1.199 251 A CA 2.781 54.830 52.037 0.020 0.000 0.657 251 A CB -1.718 17.256 19.000 -0.044 0.000 0.823 251 A HN 0.679 nan 8.150 nan 0.000 0.463 252 T N -0.625 113.966 114.554 0.061 0.000 2.639 252 T HA -0.093 4.256 4.350 -0.002 0.000 0.261 252 T C 1.916 176.711 174.700 0.159 0.000 1.053 252 T CA 1.660 63.830 62.100 0.118 0.000 1.158 252 T CB -0.599 68.361 68.868 0.152 0.000 0.863 252 T HN 0.183 nan 8.240 nan 0.000 0.413 253 V N 1.654 121.656 119.914 0.148 0.000 2.392 253 V HA -0.216 3.903 4.120 -0.002 0.000 0.249 253 V C 2.692 178.912 176.094 0.210 0.000 1.059 253 V CA 1.937 64.349 62.300 0.186 0.000 1.051 253 V CB -1.351 30.541 31.823 0.114 0.000 0.658 253 V HN 0.541 nan 8.190 nan 0.000 0.455 254 T N 0.613 115.263 114.554 0.160 0.000 2.529 254 T HA -0.279 4.070 4.350 -0.002 0.000 0.261 254 T C 2.107 177.058 174.700 0.418 0.000 1.110 254 T CA 2.274 64.546 62.100 0.288 0.000 1.192 254 T CB -0.654 68.324 68.868 0.183 0.000 0.864 254 T HN 0.602 nan 8.240 nan 0.000 0.407 255 A N 0.988 123.939 122.820 0.218 0.000 1.940 255 A HA -0.144 4.174 4.320 -0.002 0.000 0.221 255 A C 2.378 180.052 177.584 0.151 0.000 1.190 255 A CA 1.737 53.863 52.037 0.148 0.000 0.647 255 A CB -1.086 17.969 19.000 0.090 0.000 0.821 255 A HN 0.542 nan 8.150 nan 0.000 0.457 256 L N -0.722 120.610 121.223 0.182 0.000 2.046 256 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 256 L C 2.518 179.593 176.870 0.341 0.000 1.077 256 L CA 1.554 56.466 54.840 0.119 0.000 0.747 256 L CB -0.661 41.398 42.059 0.000 0.000 0.896 256 L HN 0.813 nan 8.230 nan 0.000 0.432 257 H N -0.601 118.663 119.070 0.323 0.000 2.533 257 H HA 0.084 4.639 4.556 -0.002 0.000 0.271 257 H C 1.631 177.051 175.328 0.152 0.000 1.000 257 H CA -0.003 56.238 56.048 0.322 0.000 1.149 257 H CB 0.054 29.940 29.762 0.207 0.000 1.375 257 H HN 0.270 nan 8.280 nan 0.000 0.582 258 R N 0.322 120.781 120.500 -0.068 0.000 2.128 258 R HA 0.034 4.372 4.340 -0.002 0.000 0.211 258 R C 1.806 178.079 176.300 -0.045 0.000 1.067 258 R CA 1.494 57.498 56.100 -0.160 0.000 1.010 258 R CB -0.068 30.195 30.300 -0.062 0.000 0.922 258 R HN 0.544 nan 8.270 nan 0.000 0.457 259 T N -1.917 112.645 114.554 0.014 0.000 3.071 259 T HA 0.158 4.506 4.350 -0.002 0.000 0.239 259 T C 0.972 175.638 174.700 -0.058 0.000 0.997 259 T CA -0.151 61.956 62.100 0.013 0.000 1.134 259 T CB -0.255 68.639 68.868 0.042 0.000 0.928 259 T HN -0.156 nan 8.240 nan 0.000 0.453 260 V N 4.891 124.735 119.914 -0.117 0.000 2.405 260 V HA 0.307 4.426 4.120 -0.002 0.000 0.264 260 V C -2.285 173.760 176.094 -0.082 0.000 1.048 260 V CA -1.857 60.180 62.300 -0.440 0.000 0.966 260 V CB 0.240 31.720 31.823 -0.572 0.000 1.015 260 V HN 0.299 nan 8.190 nan 0.000 0.477 261 P HA -0.041 nan 4.420 nan 0.000 0.267 261 P C 0.593 177.969 177.300 0.127 0.000 1.195 261 P CA 0.319 63.385 63.100 -0.056 0.000 0.773 261 P CB 0.620 32.238 31.700 -0.136 0.000 0.837 262 A N 2.374 125.188 122.820 -0.010 0.000 2.235 262 A HA 0.122 4.441 4.320 -0.002 0.000 0.208 262 A C 1.820 179.379 177.584 -0.040 0.000 1.172 262 A CA 1.350 53.309 52.037 -0.129 0.000 0.786 262 A CB -1.054 17.825 19.000 -0.202 0.000 0.804 262 A HN 0.543 nan 8.150 nan 0.000 0.479 263 A N -0.623 122.188 122.820 -0.014 0.000 2.030 263 A HA 0.340 4.658 4.320 -0.002 0.000 0.215 263 A C 0.918 178.477 177.584 -0.042 0.000 1.164 263 A CA 0.258 52.265 52.037 -0.050 0.000 0.697 263 A CB -0.263 18.688 19.000 -0.081 0.000 0.827 263 A HN 0.239 nan 8.150 nan 0.000 0.457 264 V N 2.778 122.701 119.914 0.015 0.000 2.493 264 V HA 0.032 4.151 4.120 -0.002 0.000 0.292 264 V C -1.012 175.124 176.094 0.070 0.000 1.016 264 V CA -0.308 61.992 62.300 -0.001 0.000 1.097 264 V CB 0.819 32.599 31.823 -0.072 0.000 0.947 264 V HN 0.411 nan 8.190 nan 0.000 0.479 265 P HA 0.081 nan 4.420 nan 0.000 0.233 265 P C 0.562 177.890 177.300 0.046 0.000 1.167 265 P CA 0.917 64.028 63.100 0.019 0.000 0.770 265 P CB 0.526 32.203 31.700 -0.038 0.000 0.837 266 G N -0.198 108.600 108.800 -0.003 0.000 2.716 266 G HA2 0.485 4.444 3.960 -0.002 0.000 0.299 266 G HA3 0.485 4.444 3.960 -0.002 0.000 0.299 266 G C -1.619 173.195 174.900 -0.143 0.000 1.450 266 G CA -0.552 44.529 45.100 -0.031 0.000 0.968 266 G HN -0.044 nan 8.290 nan 0.000 0.566 267 I N 1.233 121.699 120.570 -0.173 0.000 2.330 267 I HA 0.246 4.415 4.170 -0.002 0.000 0.286 267 I C -0.182 175.850 176.117 -0.141 0.000 1.025 267 I CA -0.590 60.529 61.300 -0.301 0.000 1.197 267 I CB 1.559 39.239 38.000 -0.532 0.000 1.358 267 I HN 0.336 nan 8.210 nan 0.000 0.467 268 C N 6.849 126.050 119.300 -0.165 0.000 2.125 268 C HA 0.357 4.816 4.460 -0.002 0.000 0.355 268 C C 0.429 175.423 174.990 0.006 0.000 1.047 268 C CA -0.823 58.151 59.018 -0.072 0.000 1.501 268 C CB -1.787 25.844 27.740 -0.183 0.000 1.783 268 C HN 0.436 nan 8.230 nan 0.000 0.455 269 F N 3.000 122.938 119.950 -0.020 0.000 2.635 269 F HA 0.155 4.681 4.527 -0.002 0.000 0.379 269 F C 0.744 176.681 175.800 0.228 0.000 1.094 269 F CA -0.139 57.910 58.000 0.083 0.000 1.300 269 F CB 0.166 39.242 39.000 0.126 0.000 1.035 269 F HN 0.449 nan 8.300 nan 0.000 0.581 270 L N 0.929 122.348 121.223 0.326 0.000 2.312 270 L HA 0.515 4.854 4.340 -0.002 0.000 0.281 270 L C 0.725 177.747 176.870 0.253 0.000 1.070 270 L CA -0.231 54.791 54.840 0.305 0.000 0.805 270 L CB 1.311 43.458 42.059 0.146 0.000 1.174 270 L HN 0.559 nan 8.230 nan 0.000 0.434 271 S N 0.780 116.534 115.700 0.089 0.000 2.593 271 S HA 0.210 4.678 4.470 -0.002 0.000 0.217 271 S C 1.047 175.583 174.600 -0.105 0.000 0.966 271 S CA -0.072 58.004 58.200 -0.206 0.000 0.914 271 S CB -1.031 61.674 63.200 -0.826 0.000 0.776 271 S HN 1.175 nan 8.310 nan 0.000 0.523 272 G N 0.836 109.624 108.800 -0.020 0.000 2.721 272 G HA2 0.289 4.248 3.960 -0.002 0.000 0.291 272 G HA3 0.289 4.248 3.960 -0.002 0.000 0.291 272 G C 1.155 176.041 174.900 -0.023 0.000 0.451 272 G CA 0.074 45.167 45.100 -0.012 0.000 1.150 272 G HN 1.473 nan 8.290 nan 0.000 0.217 273 G N 2.443 111.223 108.800 -0.033 0.000 2.317 273 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.227 273 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.227 273 G C 0.756 175.632 174.900 -0.041 0.000 1.042 273 G CA 0.427 45.511 45.100 -0.027 0.000 0.623 273 G HN 0.852 nan 8.290 nan 0.000 0.509 274 M N 2.326 121.885 119.600 -0.068 0.000 2.240 274 M HA 0.446 4.925 4.480 -0.002 0.000 0.333 274 M C 1.371 177.610 176.300 -0.102 0.000 1.110 274 M CA 0.423 55.673 55.300 -0.083 0.000 1.173 274 M CB 0.964 33.495 32.600 -0.115 0.000 1.458 274 M HN 0.607 nan 8.290 nan 0.000 0.458 275 S N 0.970 116.622 115.700 -0.080 0.000 2.600 275 S HA 0.108 4.576 4.470 -0.002 0.000 0.265 275 S C 0.681 175.214 174.600 -0.113 0.000 1.325 275 S CA -0.608 57.548 58.200 -0.074 0.000 1.002 275 S CB 0.744 63.915 63.200 -0.048 0.000 0.921 275 S HN 0.757 nan 8.310 nan 0.000 0.554 276 E N 0.397 120.542 120.200 -0.092 0.000 2.130 276 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 276 E C 1.746 178.267 176.600 -0.131 0.000 0.998 276 E CA 1.483 57.821 56.400 -0.103 0.000 0.806 276 E CB -0.150 29.524 29.700 -0.043 0.000 0.738 276 E HN 0.797 nan 8.360 nan 0.000 0.459 277 E N 1.287 121.415 120.200 -0.120 0.000 2.028 277 E HA -0.170 4.178 4.350 -0.002 0.000 0.191 277 E C 1.602 178.106 176.600 -0.160 0.000 0.988 277 E CA 1.358 57.663 56.400 -0.159 0.000 0.799 277 E CB -0.058 29.546 29.700 -0.160 0.000 0.755 277 E HN 0.179 nan 8.360 nan 0.000 0.447 278 D N -0.228 120.102 120.400 -0.116 0.000 2.144 278 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 278 D C 1.722 177.952 176.300 -0.116 0.000 0.978 278 D CA 1.248 55.194 54.000 -0.090 0.000 0.833 278 D CB -0.125 40.642 40.800 -0.057 0.000 0.961 278 D HN 0.294 nan 8.370 nan 0.000 0.470 279 A N 0.706 123.424 122.820 -0.170 0.000 1.978 279 A HA -0.158 4.161 4.320 -0.002 0.000 0.220 279 A C 2.342 179.885 177.584 -0.069 0.000 1.170 279 A CA 1.802 53.716 52.037 -0.206 0.000 0.636 279 A CB -0.610 18.039 19.000 -0.586 0.000 0.810 279 A HN 0.182 nan 8.150 nan 0.000 0.448 280 T N 0.210 114.661 114.554 -0.171 0.000 2.852 280 T HA 0.042 4.391 4.350 -0.002 0.000 0.256 280 T C 1.822 176.320 174.700 -0.337 0.000 1.038 280 T CA 1.173 63.071 62.100 -0.337 0.000 1.141 280 T CB -0.351 68.157 68.868 -0.600 0.000 0.869 280 T HN 0.369 nan 8.240 nan 0.000 0.439 281 L N 1.302 122.401 121.223 -0.205 0.000 2.042 281 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 281 L C 2.381 179.222 176.870 -0.048 0.000 1.076 281 L CA 1.163 55.973 54.840 -0.050 0.000 0.749 281 L CB -0.747 41.324 42.059 0.020 0.000 0.893 281 L HN 0.197 nan 8.230 nan 0.000 0.432 282 N N -0.140 118.517 118.700 -0.072 0.000 2.216 282 N HA -0.120 4.618 4.740 -0.002 0.000 0.183 282 N C 1.622 177.044 175.510 -0.146 0.000 1.017 282 N CA 0.723 53.723 53.050 -0.083 0.000 0.861 282 N CB -0.256 38.189 38.487 -0.070 0.000 0.986 282 N HN 0.123 nan 8.380 nan 0.000 0.428 283 L N 0.629 121.770 121.223 -0.137 0.000 2.217 283 L HA 0.089 4.427 4.340 -0.002 0.000 0.211 283 L C 1.557 178.343 176.870 -0.139 0.000 1.107 283 L CA 1.400 56.136 54.840 -0.174 0.000 0.783 283 L CB -0.928 41.085 42.059 -0.078 0.000 0.919 283 L HN 0.087 nan 8.230 nan 0.000 0.442 284 N N -0.464 118.168 118.700 -0.112 0.000 2.083 284 N HA -0.102 4.637 4.740 -0.002 0.000 0.190 284 N C 1.925 177.422 175.510 -0.022 0.000 1.047 284 N CA 1.588 54.615 53.050 -0.039 0.000 0.845 284 N CB -0.250 38.261 38.487 0.041 0.000 1.025 284 N HN 0.384 nan 8.380 nan 0.000 0.428 285 A N 1.217 124.027 122.820 -0.017 0.000 1.882 285 A HA -0.258 4.061 4.320 -0.002 0.000 0.220 285 A C 2.231 179.794 177.584 -0.035 0.000 1.253 285 A CA 2.090 54.120 52.037 -0.011 0.000 0.664 285 A CB -1.459 17.536 19.000 -0.009 0.000 0.838 285 A HN 0.460 nan 8.150 nan 0.000 0.460 286 I N -0.536 119.980 120.570 -0.089 0.000 2.381 286 I HA -0.315 3.854 4.170 -0.002 0.000 0.255 286 I C 2.150 178.238 176.117 -0.049 0.000 1.140 286 I CA 1.871 63.106 61.300 -0.108 0.000 1.404 286 I CB -0.464 37.355 38.000 -0.301 0.000 1.075 286 I HN 0.490 nan 8.210 nan 0.000 0.433 287 N N -0.164 118.511 118.700 -0.042 0.000 2.446 287 N HA 0.055 4.794 4.740 -0.002 0.000 0.179 287 N C 1.506 177.025 175.510 0.015 0.000 1.054 287 N CA 0.260 53.313 53.050 0.004 0.000 0.905 287 N CB 0.304 38.793 38.487 0.004 0.000 0.973 287 N HN 0.273 nan 8.380 nan 0.000 0.448 288 L N -0.524 120.704 121.223 0.008 0.000 2.590 288 L HA 0.233 4.572 4.340 -0.002 0.000 0.227 288 L C 0.448 177.321 176.870 0.004 0.000 1.099 288 L CA -0.448 54.398 54.840 0.011 0.000 0.872 288 L CB 0.301 42.370 42.059 0.017 0.000 1.088 288 L HN 0.186 nan 8.230 nan 0.000 0.479 289 C N 4.266 123.567 119.300 0.002 0.000 2.517 289 C HA 0.044 4.502 4.460 -0.002 0.000 0.403 289 C C -0.982 173.997 174.990 -0.018 0.000 1.467 289 C CA -1.174 57.841 59.018 -0.005 0.000 1.542 289 C CB -0.160 27.578 27.740 -0.003 0.000 2.482 289 C HN 0.177 nan 8.230 nan 0.000 0.610 290 P HA 0.107 nan 4.420 nan 0.000 0.237 290 P C -0.297 176.969 177.300 -0.057 0.000 1.701 290 P CA 0.484 63.566 63.100 -0.030 0.000 0.955 290 P CB -0.276 31.413 31.700 -0.018 0.000 1.937 291 L N 1.576 122.748 121.223 -0.085 0.000 2.250 291 L HA 0.672 5.011 4.340 -0.002 0.000 0.252 291 L C -2.407 174.369 176.870 -0.157 0.000 1.054 291 L CA -2.632 52.108 54.840 -0.167 0.000 0.856 291 L CB 1.556 43.441 42.059 -0.289 0.000 1.443 291 L HN -0.111 nan 8.230 nan 0.000 0.427 292 P HA 0.432 nan 4.420 nan 0.000 0.282 292 P C -1.471 175.679 177.300 -0.249 0.000 1.249 292 P CA -0.357 62.642 63.100 -0.168 0.000 0.806 292 P CB 0.571 32.218 31.700 -0.089 0.000 0.984 293 K N 2.388 122.581 120.400 -0.344 0.000 2.984 293 K HA 0.176 4.495 4.320 -0.002 0.000 0.211 293 K C -2.018 174.178 176.600 -0.672 0.000 1.174 293 K CA -0.898 55.055 56.287 -0.557 0.000 0.978 293 K CB 1.353 33.839 32.500 -0.023 0.000 1.212 293 K HN 0.313 nan 8.250 nan 0.000 0.589 294 P HA -0.141 nan 4.420 nan 0.000 0.228 294 P C -0.644 176.378 177.300 -0.462 0.000 1.151 294 P CA 0.749 63.420 63.100 -0.714 0.000 0.770 294 P CB 0.126 31.366 31.700 -0.766 0.000 0.786 295 W N -0.271 121.013 121.300 -0.027 0.000 2.819 295 W HA 0.463 5.122 4.660 -0.003 0.000 0.337 295 W C -0.307 176.208 176.519 -0.007 0.000 1.077 295 W CA -1.590 55.736 57.345 -0.032 0.000 1.226 295 W CB 0.752 30.178 29.460 -0.058 0.000 1.419 295 W HN -0.415 nan 8.180 nan 0.000 0.502 296 K N 3.052 123.624 120.400 0.287 0.000 2.504 296 K HA 0.036 4.355 4.320 -0.002 0.000 0.278 296 K C -0.357 176.359 176.600 0.194 0.000 1.025 296 K CA 0.283 56.676 56.287 0.177 0.000 1.093 296 K CB 0.666 33.212 32.500 0.077 0.000 0.873 296 K HN 0.493 nan 8.250 nan 0.000 0.483 297 L N 2.505 123.848 121.223 0.201 0.000 2.335 297 L HA 0.162 4.501 4.340 -0.002 0.000 0.268 297 L C 0.712 177.684 176.870 0.170 0.000 1.037 297 L CA -0.294 54.694 54.840 0.247 0.000 0.895 297 L CB 1.293 43.506 42.059 0.257 0.000 1.266 297 L HN 0.575 nan 8.230 nan 0.000 0.439 298 S N 2.345 118.140 115.700 0.158 0.000 2.618 298 S HA 0.750 5.218 4.470 -0.002 0.000 0.284 298 S C -0.751 173.920 174.600 0.119 0.000 1.102 298 S CA -0.417 57.836 58.200 0.089 0.000 0.984 298 S CB 0.974 64.093 63.200 -0.134 0.000 1.280 298 S HN 0.305 nan 8.310 nan 0.000 0.525 299 F N -0.290 119.499 119.950 -0.268 0.000 2.565 299 F HA 0.790 5.316 4.527 -0.002 0.000 0.313 299 F C -0.308 175.248 175.800 -0.407 0.000 1.091 299 F CA -0.909 56.701 58.000 -0.649 0.000 0.915 299 F CB 1.641 39.676 39.000 -1.609 0.000 1.208 299 F HN 0.281 nan 8.300 nan 0.000 0.453 300 S N 2.973 118.571 115.700 -0.170 0.000 2.235 300 S HA 0.416 4.885 4.470 -0.002 0.000 0.152 300 S C -1.208 173.577 174.600 0.308 0.000 1.649 300 S CA -0.330 57.853 58.200 -0.028 0.000 1.277 300 S CB -0.485 62.709 63.200 -0.010 0.000 1.299 300 S HN 0.642 nan 8.310 nan 0.000 0.388 301 Y N 0.287 120.734 120.300 0.246 0.000 2.307 301 Y HA 0.543 5.092 4.550 -0.002 0.000 0.324 301 Y C 1.468 177.480 175.900 0.187 0.000 1.238 301 Y CA -0.650 57.589 58.100 0.231 0.000 1.280 301 Y CB 1.365 39.997 38.460 0.286 0.000 1.248 301 Y HN 0.538 nan 8.280 nan 0.000 0.508 302 G N 1.187 110.158 108.800 0.285 0.000 2.474 302 G HA2 0.038 3.997 3.960 -0.002 0.000 0.182 302 G HA3 0.038 3.997 3.960 -0.002 0.000 0.182 302 G C 0.848 175.827 174.900 0.132 0.000 1.702 302 G CA -0.386 44.824 45.100 0.182 0.000 0.708 302 G HN 0.466 nan 8.290 nan 0.000 0.753 303 R N 1.367 121.908 120.500 0.068 0.000 2.140 303 R HA -0.077 4.261 4.340 -0.002 0.000 0.250 303 R C 2.644 178.956 176.300 0.021 0.000 1.150 303 R CA 1.992 58.111 56.100 0.031 0.000 0.966 303 R CB -1.014 29.282 30.300 -0.006 0.000 0.869 303 R HN 0.383 nan 8.270 nan 0.000 0.445 304 A N -0.374 122.428 122.820 -0.031 0.000 2.067 304 A HA -0.034 4.284 4.320 -0.002 0.000 0.219 304 A C 2.036 179.673 177.584 0.087 0.000 1.158 304 A CA 1.134 53.122 52.037 -0.081 0.000 0.661 304 A CB -0.239 18.490 19.000 -0.452 0.000 0.801 304 A HN 0.255 nan 8.150 nan 0.000 0.452 305 L N -2.152 119.198 121.223 0.211 0.000 2.388 305 L HA 0.021 4.360 4.340 -0.002 0.000 0.209 305 L C 2.520 179.565 176.870 0.291 0.000 1.061 305 L CA 0.544 55.566 54.840 0.302 0.000 0.834 305 L CB -0.077 42.251 42.059 0.450 0.000 1.029 305 L HN 0.352 nan 8.230 nan 0.000 0.473 306 Q N -0.399 119.519 119.800 0.197 0.000 2.376 306 Q HA 0.082 4.420 4.340 -0.002 0.000 0.206 306 Q C 2.228 178.330 176.000 0.170 0.000 0.921 306 Q CA 0.644 56.552 55.803 0.175 0.000 0.911 306 Q CB 0.130 28.966 28.738 0.164 0.000 1.032 306 Q HN 0.460 nan 8.270 nan 0.000 0.510 307 A N 1.916 124.803 122.820 0.113 0.000 1.870 307 A HA -0.359 3.959 4.320 -0.002 0.000 0.219 307 A C 2.312 179.945 177.584 0.082 0.000 1.286 307 A CA 2.777 54.856 52.037 0.070 0.000 0.682 307 A CB -1.298 17.727 19.000 0.041 0.000 0.844 307 A HN 0.502 nan 8.150 nan 0.000 0.460 308 S N -0.078 115.678 115.700 0.093 0.000 2.368 308 S HA 0.057 4.525 4.470 -0.002 0.000 0.225 308 S C 2.117 176.803 174.600 0.143 0.000 1.030 308 S CA 1.625 59.883 58.200 0.098 0.000 0.999 308 S CB -0.963 62.289 63.200 0.087 0.000 0.844 308 S HN 1.303 nan 8.310 nan 0.000 0.459 309 A N 1.071 124.006 122.820 0.192 0.000 2.076 309 A HA 0.057 4.375 4.320 -0.002 0.000 0.220 309 A C 2.161 179.954 177.584 0.349 0.000 1.160 309 A CA 1.567 53.754 52.037 0.251 0.000 0.653 309 A CB -0.625 18.527 19.000 0.253 0.000 0.801 309 A HN 0.550 nan 8.150 nan 0.000 0.455 310 L N -1.721 119.656 121.223 0.257 0.000 2.408 310 L HA 0.382 4.720 4.340 -0.002 0.000 0.215 310 L C 2.402 179.310 176.870 0.063 0.000 1.081 310 L CA 1.538 56.382 54.840 0.007 0.000 0.840 310 L CB -0.563 41.333 42.059 -0.272 0.000 1.002 310 L HN 0.233 nan 8.230 nan 0.000 0.468 311 A N -0.473 122.394 122.820 0.079 0.000 2.016 311 A HA 0.163 4.482 4.320 -0.002 0.000 0.217 311 A C 2.287 179.923 177.584 0.087 0.000 1.162 311 A CA 1.100 53.171 52.037 0.056 0.000 0.662 311 A CB -0.713 18.310 19.000 0.038 0.000 0.812 311 A HN 0.445 nan 8.150 nan 0.000 0.450 312 A N -1.996 120.910 122.820 0.143 0.000 2.119 312 A HA 0.009 4.327 4.320 -0.002 0.000 0.216 312 A C 1.794 179.502 177.584 0.206 0.000 1.152 312 A CA 1.182 53.308 52.037 0.148 0.000 0.708 312 A CB -0.578 18.515 19.000 0.155 0.000 0.805 312 A HN 0.838 nan 8.150 nan 0.000 0.460 313 W N 0.191 121.514 121.300 0.038 0.000 2.525 313 W HA 0.245 4.904 4.660 -0.002 0.000 0.288 313 W C 1.528 178.042 176.519 -0.007 0.000 1.200 313 W CA 1.165 58.536 57.345 0.044 0.000 1.349 313 W CB -0.237 29.287 29.460 0.106 0.000 1.102 313 W HN 0.522 nan 8.180 nan 0.000 0.558 314 G N 0.696 109.436 108.800 -0.100 0.000 2.309 314 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.286 314 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.286 314 G C 1.303 175.774 174.900 -0.714 0.000 1.002 314 G CA 1.172 46.084 45.100 -0.313 0.000 0.786 314 G HN 1.527 nan 8.290 nan 0.000 0.511 315 G N -1.505 106.278 108.800 -1.695 0.000 2.184 315 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.264 315 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.264 315 G C 0.336 174.535 174.900 -1.167 0.000 0.975 315 G CA 1.028 44.945 45.100 -1.971 0.000 0.642 315 G HN 1.032 nan 8.290 nan 0.000 0.536 316 K N 0.671 120.527 120.400 -0.907 0.000 2.266 316 K HA 0.617 4.936 4.320 -0.002 0.000 0.274 316 K C 1.437 177.915 176.600 -0.203 0.000 1.090 316 K CA 0.080 56.131 56.287 -0.394 0.000 0.925 316 K CB 1.272 33.631 32.500 -0.236 0.000 1.225 316 K HN 0.331 nan 8.250 nan 0.000 0.458 317 A N 2.894 125.705 122.820 -0.015 0.000 2.245 317 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 317 A C 1.971 179.642 177.584 0.145 0.000 1.171 317 A CA 1.860 54.014 52.037 0.196 0.000 0.688 317 A CB -0.408 18.695 19.000 0.172 0.000 0.781 317 A HN 0.798 nan 8.150 nan 0.000 0.479 318 A N 0.320 123.181 122.820 0.068 0.000 2.014 318 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 318 A C 1.335 178.976 177.584 0.095 0.000 1.163 318 A CA 1.152 53.228 52.037 0.064 0.000 0.652 318 A CB -0.276 18.738 19.000 0.025 0.000 0.808 318 A HN 0.522 nan 8.150 nan 0.000 0.449 319 N N 0.079 118.856 118.700 0.129 0.000 2.322 319 N HA 0.010 4.749 4.740 -0.002 0.000 0.216 319 N C 1.066 176.727 175.510 0.251 0.000 1.144 319 N CA 0.336 53.487 53.050 0.170 0.000 0.830 319 N CB 0.160 38.740 38.487 0.156 0.000 1.034 319 N HN 0.666 nan 8.380 nan 0.000 0.484 320 K N 1.182 121.726 120.400 0.240 0.000 2.113 320 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 320 K C 1.379 178.058 176.600 0.132 0.000 1.047 320 K CA 1.178 57.580 56.287 0.192 0.000 0.928 320 K CB 0.248 32.830 32.500 0.138 0.000 0.716 320 K HN 0.008 nan 8.250 nan 0.000 0.446 321 E N 0.727 120.997 120.200 0.117 0.000 2.005 321 E HA -0.199 4.149 4.350 -0.002 0.000 0.198 321 E C 1.945 178.605 176.600 0.101 0.000 1.010 321 E CA 1.497 57.952 56.400 0.093 0.000 0.825 321 E CB -0.540 29.207 29.700 0.078 0.000 0.769 321 E HN 0.408 nan 8.360 nan 0.000 0.456 322 A N 0.479 123.366 122.820 0.112 0.000 1.869 322 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 322 A C 2.520 180.187 177.584 0.138 0.000 1.203 322 A CA 3.157 55.263 52.037 0.115 0.000 0.638 322 A CB -1.430 17.640 19.000 0.118 0.000 0.831 322 A HN 0.420 nan 8.150 nan 0.000 0.450 323 T N -0.152 114.509 114.554 0.179 0.000 2.565 323 T HA -0.300 4.049 4.350 -0.002 0.000 0.265 323 T C 2.018 176.804 174.700 0.143 0.000 1.082 323 T CA 2.096 64.310 62.100 0.189 0.000 1.173 323 T CB -0.475 68.505 68.868 0.187 0.000 0.864 323 T HN 0.637 nan 8.240 nan 0.000 0.425 324 Q N 0.210 120.073 119.800 0.104 0.000 2.248 324 Q HA -0.156 4.183 4.340 -0.002 0.000 0.208 324 Q C 2.472 178.555 176.000 0.139 0.000 0.984 324 Q CA 1.123 57.000 55.803 0.124 0.000 0.875 324 Q CB -0.053 28.737 28.738 0.087 0.000 0.910 324 Q HN 0.553 nan 8.270 nan 0.000 0.433 325 E N 0.275 120.542 120.200 0.111 0.000 2.006 325 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 325 E C 2.070 178.726 176.600 0.093 0.000 0.993 325 E CA 1.164 57.615 56.400 0.085 0.000 0.808 325 E CB -0.445 29.301 29.700 0.075 0.000 0.764 325 E HN 0.360 nan 8.360 nan 0.000 0.449 326 A N 1.459 124.351 122.820 0.120 0.000 1.917 326 A HA -0.219 4.099 4.320 -0.002 0.000 0.219 326 A C 2.075 179.760 177.584 0.169 0.000 1.182 326 A CA 1.616 53.729 52.037 0.127 0.000 0.633 326 A CB -0.828 18.257 19.000 0.141 0.000 0.819 326 A HN 0.264 nan 8.150 nan 0.000 0.448 327 F N 0.097 120.067 119.950 0.034 0.000 2.031 327 F HA -0.191 4.334 4.527 -0.002 0.000 0.295 327 F C 2.293 178.106 175.800 0.022 0.000 1.133 327 F CA 2.000 60.012 58.000 0.021 0.000 1.188 327 F CB -0.601 38.385 39.000 -0.023 0.000 0.974 327 F HN 0.121 nan 8.300 nan 0.000 0.473 328 M N 0.744 120.240 119.600 -0.172 0.000 2.116 328 M HA -0.304 4.175 4.480 -0.002 0.000 0.255 328 M C 2.276 178.469 176.300 -0.177 0.000 1.075 328 M CA 1.952 57.097 55.300 -0.257 0.000 1.087 328 M CB -1.289 31.262 32.600 -0.081 0.000 1.340 328 M HN 0.319 nan 8.290 nan 0.000 0.402 329 K N -0.334 120.025 120.400 -0.069 0.000 1.985 329 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 329 K C 1.963 178.528 176.600 -0.058 0.000 1.047 329 K CA 1.293 57.560 56.287 -0.033 0.000 0.932 329 K CB -0.002 32.508 32.500 0.017 0.000 0.716 329 K HN 0.146 nan 8.250 nan 0.000 0.439 330 R N 0.324 120.797 120.500 -0.046 0.000 2.115 330 R HA -0.034 4.305 4.340 -0.002 0.000 0.230 330 R C 2.271 178.476 176.300 -0.158 0.000 1.111 330 R CA 1.210 57.275 56.100 -0.058 0.000 0.976 330 R CB -1.071 29.252 30.300 0.040 0.000 0.870 330 R HN 0.379 nan 8.270 nan 0.000 0.445 331 A N 1.090 123.757 122.820 -0.255 0.000 1.883 331 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 331 A C 2.293 179.748 177.584 -0.215 0.000 1.186 331 A CA 1.739 53.584 52.037 -0.319 0.000 0.624 331 A CB -0.394 18.216 19.000 -0.651 0.000 0.822 331 A HN 0.208 nan 8.150 nan 0.000 0.444 332 M N -0.871 118.627 119.600 -0.170 0.000 2.123 332 M HA -0.025 4.454 4.480 -0.002 0.000 0.263 332 M C 2.592 178.834 176.300 -0.097 0.000 1.069 332 M CA 1.092 56.332 55.300 -0.099 0.000 1.133 332 M CB -0.502 32.062 32.600 -0.060 0.000 1.356 332 M HN 0.453 nan 8.290 nan 0.000 0.415 333 A N 1.467 124.232 122.820 -0.092 0.000 1.896 333 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 333 A C 1.928 179.368 177.584 -0.241 0.000 1.206 333 A CA 2.361 54.359 52.037 -0.065 0.000 0.647 333 A CB -1.109 17.850 19.000 -0.068 0.000 0.828 333 A HN 0.528 nan 8.150 nan 0.000 0.455 334 N N -0.723 117.725 118.700 -0.420 0.000 2.244 334 N HA -0.142 4.596 4.740 -0.002 0.000 0.183 334 N C 1.835 177.040 175.510 -0.508 0.000 1.016 334 N CA 1.355 54.001 53.050 -0.674 0.000 0.866 334 N CB -0.903 36.782 38.487 -1.337 0.000 0.980 334 N HN 0.666 nan 8.380 nan 0.000 0.430 335 C N 1.620 120.740 119.300 -0.299 0.000 2.413 335 C HA -0.106 4.353 4.460 -0.002 0.000 0.276 335 C C 2.585 177.568 174.990 -0.012 0.000 1.248 335 C CA 0.980 59.987 59.018 -0.018 0.000 1.742 335 C CB -0.931 26.825 27.740 0.027 0.000 2.017 335 C HN 0.436 nan 8.230 nan 0.000 0.481 336 Q N 0.237 120.024 119.800 -0.022 0.000 2.050 336 Q HA -0.139 4.199 4.340 -0.002 0.000 0.202 336 Q C 2.607 178.631 176.000 0.040 0.000 0.980 336 Q CA 1.879 57.712 55.803 0.051 0.000 0.840 336 Q CB -0.400 28.430 28.738 0.154 0.000 0.898 336 Q HN 0.819 nan 8.270 nan 0.000 0.424 337 A N 1.042 123.821 122.820 -0.070 0.000 1.986 337 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 337 A C 2.227 179.789 177.584 -0.037 0.000 1.171 337 A CA 1.736 53.709 52.037 -0.107 0.000 0.640 337 A CB -0.716 18.113 19.000 -0.286 0.000 0.811 337 A HN 0.431 nan 8.150 nan 0.000 0.451 338 A N -1.057 121.757 122.820 -0.010 0.000 2.066 338 A HA -0.029 4.289 4.320 -0.002 0.000 0.218 338 A C 1.958 179.570 177.584 0.047 0.000 1.157 338 A CA 1.613 53.681 52.037 0.052 0.000 0.670 338 A CB -0.225 18.852 19.000 0.129 0.000 0.804 338 A HN 0.509 nan 8.150 nan 0.000 0.453 339 K N -1.843 118.581 120.400 0.041 0.000 2.358 339 K HA 0.264 4.582 4.320 -0.002 0.000 0.197 339 K C 1.246 177.871 176.600 0.042 0.000 1.025 339 K CA 0.498 56.809 56.287 0.041 0.000 1.104 339 K CB 0.187 32.712 32.500 0.040 0.000 0.855 339 K HN 0.527 nan 8.250 nan 0.000 0.531 340 G N 1.531 110.358 108.800 0.045 0.000 2.353 340 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.258 340 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.258 340 G C 0.205 175.153 174.900 0.080 0.000 1.013 340 G CA 0.348 45.480 45.100 0.052 0.000 0.622 340 G HN 0.447 nan 8.290 nan 0.000 0.535 341 Q N 0.015 119.859 119.800 0.074 0.000 3.151 341 Q HA 0.461 4.800 4.340 -0.002 0.000 0.277 341 Q C -0.338 175.736 176.000 0.123 0.000 1.343 341 Q CA 0.097 55.942 55.803 0.071 0.000 0.925 341 Q CB -0.214 28.552 28.738 0.047 0.000 1.771 341 Q HN 0.670 nan 8.270 nan 0.000 0.514 342 Y N -0.645 119.649 120.300 -0.009 0.000 2.534 342 Y HA 0.528 5.076 4.550 -0.002 0.000 0.345 342 Y C -1.449 174.454 175.900 0.006 0.000 1.031 342 Y CA -1.296 56.797 58.100 -0.011 0.000 1.022 342 Y CB 1.523 39.967 38.460 -0.027 0.000 1.292 342 Y HN -0.012 nan 8.280 nan 0.000 0.459 343 V N 2.257 121.559 119.914 -1.020 0.000 2.686 343 V HA 0.389 4.508 4.120 -0.002 0.000 0.306 343 V C -0.966 174.661 176.094 -0.778 0.000 1.065 343 V CA -0.865 61.039 62.300 -0.660 0.000 0.894 343 V CB 1.544 33.190 31.823 -0.294 0.000 1.004 343 V HN 1.018 nan 8.190 nan 0.000 0.424 344 H N 2.508 121.327 119.070 -0.419 0.000 2.846 344 H HA 0.372 4.927 4.556 -0.002 0.000 0.278 344 H C 0.521 175.779 175.328 -0.117 0.000 1.117 344 H CA 0.135 56.084 56.048 -0.165 0.000 1.406 344 H CB 1.000 30.793 29.762 0.051 0.000 1.445 344 H HN 0.989 nan 8.280 nan 0.000 0.469 345 T N 0.000 114.602 114.554 0.080 0.000 3.816 345 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 345 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 345 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658