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_D 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 XXPSSLAIQE NANALARYAS ICQQNGLVPI VEPEXXXXXX XDLEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTX XXXXXXXYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQY 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 0.000 177.580 177.584 -0.006 0.000 1.274 6 A CA 0.000 52.060 52.037 0.039 0.000 0.836 6 A CB 0.000 19.068 19.000 0.113 0.000 0.831 7 L N 1.816 123.015 121.223 -0.040 0.000 2.573 7 L HA 0.229 4.569 4.340 0.000 0.000 0.290 7 L C 1.120 177.928 176.870 -0.103 0.000 1.247 7 L CA 0.668 55.444 54.840 -0.106 0.000 0.876 7 L CB 0.210 42.146 42.059 -0.205 0.000 1.123 7 L HN 0.901 nan 8.230 nan 0.000 0.505 8 T N -0.798 113.692 114.554 -0.106 0.000 2.902 8 T HA 0.158 4.508 4.350 0.000 0.000 0.280 8 T C 0.568 175.196 174.700 -0.120 0.000 0.992 8 T CA -0.839 61.210 62.100 -0.085 0.000 1.015 8 T CB 1.638 70.470 68.868 -0.061 0.000 1.044 8 T HN 0.532 nan 8.240 nan 0.000 0.520 9 Q N 0.391 120.141 119.800 -0.084 0.000 2.112 9 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 9 Q C 2.130 178.073 176.000 -0.096 0.000 0.987 9 Q CA 2.296 58.048 55.803 -0.084 0.000 0.858 9 Q CB -0.413 28.300 28.738 -0.042 0.000 0.905 9 Q HN 0.922 nan 8.270 nan 0.000 0.420 10 E N -0.674 119.481 120.200 -0.076 0.000 2.072 10 E HA -0.240 4.111 4.350 0.000 0.000 0.191 10 E C 1.981 178.528 176.600 -0.089 0.000 0.985 10 E CA 1.090 57.450 56.400 -0.066 0.000 0.801 10 E CB -0.060 29.613 29.700 -0.046 0.000 0.750 10 E HN 0.523 nan 8.360 nan 0.000 0.452 11 Q N 0.199 119.930 119.800 -0.114 0.000 2.124 11 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 11 Q C 2.148 178.024 176.000 -0.206 0.000 0.977 11 Q CA 1.570 57.293 55.803 -0.133 0.000 0.850 11 Q CB 0.070 28.728 28.738 -0.134 0.000 0.901 11 Q HN 0.210 nan 8.270 nan 0.000 0.429 12 K N 0.777 120.975 120.400 -0.337 0.000 1.984 12 K HA -0.170 4.150 4.320 0.000 0.000 0.209 12 K C 2.051 178.525 176.600 -0.210 0.000 1.046 12 K CA 1.153 57.090 56.287 -0.583 0.000 0.934 12 K CB -0.227 31.745 32.500 -0.879 0.000 0.717 12 K HN 0.026 nan 8.250 nan 0.000 0.438 13 K N 1.606 121.934 120.400 -0.121 0.000 2.163 13 K HA -0.312 4.008 4.320 0.000 0.000 0.210 13 K C 2.098 178.687 176.600 -0.018 0.000 1.048 13 K CA 2.228 58.495 56.287 -0.033 0.000 0.928 13 K CB -0.055 32.424 32.500 -0.034 0.000 0.716 13 K HN 0.278 nan 8.250 nan 0.000 0.459 14 E N 0.221 120.399 120.200 -0.038 0.000 2.158 14 E HA -0.128 4.222 4.350 0.000 0.000 0.191 14 E C 2.092 178.691 176.600 -0.002 0.000 0.982 14 E CA 0.562 56.950 56.400 -0.019 0.000 0.823 14 E CB -0.020 29.666 29.700 -0.023 0.000 0.766 14 E HN 0.387 nan 8.360 nan 0.000 0.468 15 L N 0.548 121.769 121.223 -0.004 0.000 2.109 15 L HA -0.091 4.249 4.340 0.000 0.000 0.207 15 L C 2.671 179.590 176.870 0.081 0.000 1.086 15 L CA 0.860 55.725 54.840 0.042 0.000 0.760 15 L CB -0.316 41.776 42.059 0.054 0.000 0.910 15 L HN 0.106 nan 8.230 nan 0.000 0.437 16 S N -0.270 115.503 115.700 0.122 0.000 2.359 16 S HA -0.240 4.230 4.470 0.000 0.000 0.222 16 S C 1.789 176.410 174.600 0.036 0.000 1.038 16 S CA 1.460 59.729 58.200 0.114 0.000 1.051 16 S CB -0.271 63.000 63.200 0.119 0.000 0.944 16 S HN 0.395 nan 8.310 nan 0.000 0.433 17 E N 0.573 120.785 120.200 0.020 0.000 2.045 17 E HA -0.223 4.127 4.350 0.000 0.000 0.212 17 E C 2.076 178.663 176.600 -0.020 0.000 1.039 17 E CA 1.800 58.198 56.400 -0.003 0.000 0.860 17 E CB -0.489 29.208 29.700 -0.004 0.000 0.776 17 E HN 0.480 nan 8.360 nan 0.000 0.467 18 I N 0.864 121.423 120.570 -0.018 0.000 2.194 18 I HA -0.310 3.860 4.170 0.000 0.000 0.246 18 I C 2.604 178.667 176.117 -0.090 0.000 1.093 18 I CA 1.026 62.300 61.300 -0.043 0.000 1.355 18 I CB -0.547 37.447 38.000 -0.010 0.000 1.046 18 I HN 0.127 nan 8.210 nan 0.000 0.413 19 A N 0.788 123.573 122.820 -0.058 0.000 1.835 19 A HA -0.266 4.054 4.320 0.000 0.000 0.215 19 A C 2.296 179.823 177.584 -0.095 0.000 1.199 19 A CA 1.813 53.803 52.037 -0.078 0.000 0.615 19 A CB -0.847 18.137 19.000 -0.027 0.000 0.838 19 A HN 0.450 nan 8.150 nan 0.000 0.444 20 Q N 0.147 119.911 119.800 -0.061 0.000 2.050 20 Q HA -0.162 4.179 4.340 0.000 0.000 0.202 20 Q C 2.354 178.305 176.000 -0.080 0.000 0.980 20 Q CA 2.064 57.830 55.803 -0.061 0.000 0.840 20 Q CB -0.408 28.308 28.738 -0.037 0.000 0.898 20 Q HN 0.845 nan 8.270 nan 0.000 0.424 21 S N 0.483 116.137 115.700 -0.077 0.000 2.461 21 S HA -0.186 4.284 4.470 0.000 0.000 0.249 21 S C 1.732 176.259 174.600 -0.121 0.000 1.012 21 S CA 1.144 59.294 58.200 -0.083 0.000 0.982 21 S CB -0.542 62.616 63.200 -0.070 0.000 0.764 21 S HN 0.350 nan 8.310 nan 0.000 0.506 22 I N 1.022 121.490 120.570 -0.169 0.000 2.852 22 I HA 0.005 4.175 4.170 0.000 0.000 0.264 22 I C 2.031 178.019 176.117 -0.215 0.000 1.179 22 I CA 0.797 61.959 61.300 -0.230 0.000 1.480 22 I CB 0.006 37.791 38.000 -0.359 0.000 1.111 22 I HN 0.370 nan 8.210 nan 0.000 0.441 23 V N -2.373 117.438 119.914 -0.172 0.000 3.621 23 V HA 0.400 4.520 4.120 0.000 0.000 0.263 23 V C 2.355 178.390 176.094 -0.098 0.000 1.272 23 V CA 0.360 62.566 62.300 -0.156 0.000 1.080 23 V CB -0.254 31.490 31.823 -0.131 0.000 0.816 23 V HN 0.222 nan 8.190 nan 0.000 0.451 24 A N 2.481 125.251 122.820 -0.083 0.000 1.556 24 A HA -0.400 3.920 4.320 0.000 0.000 0.339 24 A C 1.101 178.663 177.584 -0.037 0.000 4.060 24 A CA 3.205 55.209 52.037 -0.055 0.000 0.956 24 A CB -1.598 17.370 19.000 -0.054 0.000 0.730 24 A HN 0.849 nan 8.150 nan 0.000 0.531 25 N N -1.963 116.717 118.700 -0.033 0.000 2.752 25 N HA 0.485 5.226 4.740 0.000 0.000 0.260 25 N C 0.330 175.840 175.510 0.001 0.000 1.562 25 N CA 0.724 53.766 53.050 -0.013 0.000 0.788 25 N CB 1.130 39.611 38.487 -0.009 0.000 1.192 25 N HN 1.264 nan 8.380 nan 0.000 0.503 26 G N 0.404 109.207 108.800 0.005 0.000 2.166 26 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 26 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 26 G C 0.140 175.064 174.900 0.041 0.000 0.986 26 G CA 0.285 45.409 45.100 0.041 0.000 0.683 26 G HN 0.395 nan 8.290 nan 0.000 0.527 27 K N 0.046 120.423 120.400 -0.038 0.000 2.138 27 K HA 0.559 4.879 4.320 0.000 0.000 0.251 27 K C 0.831 177.217 176.600 -0.358 0.000 1.015 27 K CA 0.338 56.569 56.287 -0.093 0.000 0.917 27 K CB 1.049 33.489 32.500 -0.100 0.000 1.021 27 K HN 0.367 nan 8.250 nan 0.000 0.485 28 G N 0.422 108.823 108.800 -0.664 0.000 2.866 28 G HA2 0.558 4.518 3.960 0.000 0.000 0.289 28 G HA3 0.558 4.518 3.960 0.000 0.000 0.289 28 G C -1.141 173.261 174.900 -0.831 0.000 1.396 28 G CA -0.857 43.308 45.100 -1.558 0.000 0.848 28 G HN 0.440 nan 8.290 nan 0.000 0.515 29 I N 0.696 120.863 120.570 -0.672 0.000 2.354 29 I HA 0.291 4.461 4.170 0.000 0.000 0.292 29 I C -0.673 175.521 176.117 0.128 0.000 0.989 29 I CA -0.638 60.570 61.300 -0.153 0.000 1.188 29 I CB 1.818 39.775 38.000 -0.071 0.000 1.342 29 I HN 0.251 nan 8.210 nan 0.000 0.457 30 L N 7.458 128.811 121.223 0.217 0.000 2.261 30 L HA 0.539 4.880 4.340 0.000 0.000 0.289 30 L C 0.235 177.262 176.870 0.261 0.000 1.059 30 L CA 0.055 55.086 54.840 0.319 0.000 0.816 30 L CB 0.774 43.057 42.059 0.373 0.000 1.191 30 L HN 0.673 nan 8.230 nan 0.000 0.431 31 A N 5.157 128.136 122.820 0.264 0.000 2.391 31 A HA 0.713 5.033 4.320 0.000 0.000 0.316 31 A C 0.341 178.046 177.584 0.202 0.000 1.381 31 A CA 0.112 52.278 52.037 0.216 0.000 0.998 31 A CB -0.021 19.101 19.000 0.204 0.000 1.147 31 A HN 1.079 nan 8.150 nan 0.000 0.545 32 A N 3.719 126.659 122.820 0.199 0.000 3.204 32 A HA 0.544 4.864 4.320 0.000 0.000 0.327 32 A C -0.101 177.597 177.584 0.189 0.000 0.998 32 A CA -0.263 51.893 52.037 0.200 0.000 0.891 32 A CB 0.049 19.206 19.000 0.261 0.000 1.061 32 A HN 0.716 nan 8.150 nan 0.000 0.478 33 D N -0.390 120.096 120.400 0.143 0.000 2.673 33 D HA 0.132 4.772 4.640 0.000 0.000 0.278 33 D C -0.529 175.787 176.300 0.027 0.000 1.393 33 D CA -0.222 53.864 54.000 0.142 0.000 0.805 33 D CB -0.246 40.633 40.800 0.132 0.000 1.110 33 D HN 0.340 nan 8.370 nan 0.000 0.476 34 E N 1.267 121.471 120.200 0.008 0.000 2.417 34 E HA 0.200 4.550 4.350 0.000 0.000 0.261 34 E C 0.590 177.048 176.600 -0.236 0.000 1.000 34 E CA -0.068 56.282 56.400 -0.084 0.000 0.919 34 E CB 0.565 30.251 29.700 -0.023 0.000 0.955 34 E HN 0.273 nan 8.360 nan 0.000 0.455 35 S N 1.581 117.020 115.700 -0.434 0.000 2.580 35 S HA -0.011 4.459 4.470 0.000 0.000 0.266 35 S C 1.453 175.859 174.600 -0.324 0.000 1.354 35 S CA -0.607 57.158 58.200 -0.726 0.000 1.008 35 S CB 0.730 63.553 63.200 -0.627 0.000 0.898 35 S HN 0.330 nan 8.310 nan 0.000 0.555 36 V N 2.181 121.961 119.914 -0.223 0.000 2.220 36 V HA -0.215 3.905 4.120 0.000 0.000 0.250 36 V C 2.816 178.870 176.094 -0.066 0.000 1.056 36 V CA 2.416 64.681 62.300 -0.058 0.000 1.016 36 V CB -2.249 29.580 31.823 0.010 0.000 0.639 36 V HN 1.059 nan 8.190 nan 0.000 0.446 37 G N -0.390 108.362 108.800 -0.079 0.000 2.514 37 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 37 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 37 G C 1.655 176.516 174.900 -0.065 0.000 1.198 37 G CA 1.859 46.921 45.100 -0.063 0.000 0.780 37 G HN 0.483 nan 8.290 nan 0.000 0.565 38 T N 0.876 115.375 114.554 -0.090 0.000 2.699 38 T HA -0.237 4.113 4.350 0.000 0.000 0.268 38 T C 2.309 176.978 174.700 -0.052 0.000 1.036 38 T CA 1.833 63.889 62.100 -0.073 0.000 1.147 38 T CB -0.243 68.570 68.868 -0.093 0.000 0.862 38 T HN 0.207 nan 8.240 nan 0.000 0.446 39 M N 1.558 121.125 119.600 -0.054 0.000 2.159 39 M HA 0.102 4.582 4.480 0.000 0.000 0.263 39 M C 2.305 178.593 176.300 -0.021 0.000 1.063 39 M CA 1.495 56.779 55.300 -0.025 0.000 1.110 39 M CB -1.084 31.510 32.600 -0.011 0.000 1.374 39 M HN 0.238 nan 8.290 nan 0.000 0.411 40 G N -0.140 108.646 108.800 -0.024 0.000 2.442 40 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 40 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 40 G C 1.485 176.372 174.900 -0.022 0.000 1.141 40 G CA 1.172 46.261 45.100 -0.018 0.000 0.763 40 G HN 0.670 nan 8.290 nan 0.000 0.554 41 N N 0.190 118.875 118.700 -0.026 0.000 2.039 41 N HA -0.153 4.587 4.740 0.000 0.000 0.193 41 N C 2.416 177.910 175.510 -0.025 0.000 1.044 41 N CA 0.830 53.865 53.050 -0.025 0.000 0.847 41 N CB -0.052 38.420 38.487 -0.026 0.000 1.030 41 N HN 0.070 nan 8.380 nan 0.000 0.422 42 R N 0.936 121.420 120.500 -0.026 0.000 2.105 42 R HA -0.101 4.240 4.340 0.000 0.000 0.239 42 R C 2.336 178.610 176.300 -0.044 0.000 1.135 42 R CA 0.673 56.754 56.100 -0.032 0.000 0.967 42 R CB -1.234 29.047 30.300 -0.032 0.000 0.861 42 R HN 0.417 nan 8.270 nan 0.000 0.442 43 L N 1.034 122.235 121.223 -0.037 0.000 2.027 43 L HA -0.181 4.159 4.340 0.000 0.000 0.206 43 L C 2.692 179.541 176.870 -0.035 0.000 1.074 43 L CA 1.372 56.193 54.840 -0.033 0.000 0.745 43 L CB -0.500 41.553 42.059 -0.009 0.000 0.898 43 L HN 0.201 nan 8.230 nan 0.000 0.433 44 Q N -0.167 119.616 119.800 -0.029 0.000 2.112 44 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 44 Q C 2.307 178.287 176.000 -0.034 0.000 0.987 44 Q CA 1.596 57.381 55.803 -0.030 0.000 0.858 44 Q CB -0.208 28.515 28.738 -0.025 0.000 0.905 44 Q HN 0.470 nan 8.270 nan 0.000 0.420 45 R N 0.511 120.991 120.500 -0.033 0.000 2.105 45 R HA -0.141 4.200 4.340 0.000 0.000 0.239 45 R C 2.139 178.417 176.300 -0.037 0.000 1.135 45 R CA 1.573 57.654 56.100 -0.031 0.000 0.967 45 R CB -0.519 29.765 30.300 -0.027 0.000 0.861 45 R HN 0.457 nan 8.270 nan 0.000 0.442 46 I N -2.247 118.294 120.570 -0.048 0.000 3.928 46 I HA 0.235 4.405 4.170 0.000 0.000 0.335 46 I C -0.425 175.644 176.117 -0.081 0.000 1.325 46 I CA -0.298 60.967 61.300 -0.059 0.000 1.107 46 I CB 0.197 38.160 38.000 -0.062 0.000 1.014 46 I HN -0.072 nan 8.210 nan 0.000 0.400 47 K N 1.176 121.534 120.400 -0.071 0.000 3.241 47 K HA -0.054 4.266 4.320 0.000 0.000 0.270 47 K C -1.121 175.416 176.600 -0.104 0.000 1.118 47 K CA 0.174 56.413 56.287 -0.079 0.000 0.792 47 K CB -1.160 31.289 32.500 -0.084 0.000 1.283 47 K HN 0.324 nan 8.250 nan 0.000 0.480 48 V N 0.741 120.605 119.914 -0.083 0.000 2.668 48 V HA 0.175 4.295 4.120 0.000 0.000 0.304 48 V C 0.151 176.226 176.094 -0.033 0.000 1.071 48 V CA -0.870 61.381 62.300 -0.082 0.000 0.894 48 V CB 1.898 33.667 31.823 -0.091 0.000 1.008 48 V HN 0.239 nan 8.190 nan 0.000 0.425 49 E N 2.527 122.712 120.200 -0.025 0.000 2.392 49 E HA 0.064 4.414 4.350 0.000 0.000 0.264 49 E C 0.288 176.897 176.600 0.014 0.000 1.024 49 E CA -0.017 56.379 56.400 -0.008 0.000 0.903 49 E CB 0.644 30.339 29.700 -0.009 0.000 0.963 49 E HN 0.674 nan 8.360 nan 0.000 0.432 50 N N 2.570 121.277 118.700 0.012 0.000 2.549 50 N HA -0.022 4.718 4.740 0.000 0.000 0.267 50 N C -0.944 174.582 175.510 0.026 0.000 1.182 50 N CA -0.013 53.049 53.050 0.021 0.000 1.019 50 N CB 0.395 38.888 38.487 0.009 0.000 1.380 50 N HN 0.204 nan 8.380 nan 0.000 0.505 51 T N 0.964 115.543 114.554 0.040 0.000 2.940 51 T HA 0.096 4.446 4.350 0.000 0.000 0.288 51 T C 1.069 175.794 174.700 0.042 0.000 1.033 51 T CA -0.587 61.535 62.100 0.037 0.000 1.033 51 T CB 1.716 70.608 68.868 0.039 0.000 1.079 51 T HN 0.460 nan 8.240 nan 0.000 0.496 52 E N 0.887 121.105 120.200 0.030 0.000 2.051 52 E HA -0.171 4.180 4.350 0.000 0.000 0.192 52 E C 1.537 178.150 176.600 0.022 0.000 0.991 52 E CA 1.422 57.834 56.400 0.021 0.000 0.799 52 E CB 0.067 29.771 29.700 0.007 0.000 0.748 52 E HN 0.644 nan 8.360 nan 0.000 0.449 53 E N 1.363 121.584 120.200 0.036 0.000 2.021 53 E HA -0.218 4.132 4.350 0.000 0.000 0.200 53 E C 1.758 178.413 176.600 0.091 0.000 1.015 53 E CA 1.799 58.231 56.400 0.053 0.000 0.824 53 E CB -0.482 29.255 29.700 0.062 0.000 0.762 53 E HN 0.207 nan 8.360 nan 0.000 0.454 54 N N 0.489 119.271 118.700 0.136 0.000 2.096 54 N HA -0.223 4.517 4.740 0.000 0.000 0.195 54 N C 1.893 177.516 175.510 0.189 0.000 1.017 54 N CA 1.599 54.798 53.050 0.249 0.000 0.870 54 N CB -0.340 38.297 38.487 0.250 0.000 1.024 54 N HN 0.237 nan 8.380 nan 0.000 0.434 55 R N 0.773 121.335 120.500 0.103 0.000 2.070 55 R HA -0.046 4.294 4.340 0.000 0.000 0.232 55 R C 2.351 178.638 176.300 -0.021 0.000 1.138 55 R CA 0.885 57.018 56.100 0.056 0.000 0.936 55 R CB -0.406 29.914 30.300 0.034 0.000 0.839 55 R HN 0.261 nan 8.270 nan 0.000 0.429 56 R N 1.146 121.610 120.500 -0.060 0.000 2.105 56 R HA -0.198 4.142 4.340 0.000 0.000 0.239 56 R C 2.260 178.552 176.300 -0.013 0.000 1.135 56 R CA 1.703 57.712 56.100 -0.151 0.000 0.967 56 R CB -0.099 30.123 30.300 -0.130 0.000 0.861 56 R HN 0.322 nan 8.270 nan 0.000 0.442 57 Q N -0.838 118.980 119.800 0.030 0.000 2.172 57 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 57 Q C 1.690 177.570 176.000 -0.199 0.000 0.964 57 Q CA 1.320 57.143 55.803 0.033 0.000 0.855 57 Q CB -0.016 28.836 28.738 0.190 0.000 0.918 57 Q HN 0.339 nan 8.270 nan 0.000 0.444 58 F N 0.538 120.175 119.950 -0.521 0.000 2.219 58 F HA 0.070 4.597 4.527 0.000 0.000 0.294 58 F C 1.934 177.396 175.800 -0.562 0.000 1.086 58 F CA 0.958 58.426 58.000 -0.887 0.000 1.330 58 F CB 0.027 38.478 39.000 -0.914 0.000 1.047 58 F HN -0.127 nan 8.300 nan 0.000 0.495 59 R N 0.287 120.447 120.500 -0.565 0.000 2.148 59 R HA -0.156 4.184 4.340 0.000 0.000 0.227 59 R C 2.201 178.032 176.300 -0.782 0.000 1.103 59 R CA 1.379 57.009 56.100 -0.783 0.000 0.983 59 R CB -0.454 29.493 30.300 -0.588 0.000 0.874 59 R HN 0.449 nan 8.270 nan 0.000 0.451 60 E N 1.115 121.150 120.200 -0.274 0.000 2.106 60 E HA -0.173 4.178 4.350 0.000 0.000 0.192 60 E C 1.767 178.099 176.600 -0.446 0.000 0.984 60 E CA 0.974 57.151 56.400 -0.371 0.000 0.806 60 E CB 0.044 29.707 29.700 -0.061 0.000 0.750 60 E HN 0.313 nan 8.360 nan 0.000 0.458 61 I N 0.843 121.129 120.570 -0.472 0.000 2.286 61 I HA -0.279 3.891 4.170 0.000 0.000 0.248 61 I C 2.283 178.172 176.117 -0.381 0.000 1.115 61 I CA 0.749 61.805 61.300 -0.407 0.000 1.392 61 I CB -0.229 37.464 38.000 -0.512 0.000 1.065 61 I HN 0.195 nan 8.210 nan 0.000 0.418 62 L N 0.060 120.924 121.223 -0.598 0.000 1.993 62 L HA -0.147 4.193 4.340 0.000 0.000 0.206 62 L C 2.590 179.488 176.870 0.047 0.000 1.074 62 L CA 1.580 56.128 54.840 -0.487 0.000 0.746 62 L CB -0.791 40.763 42.059 -0.843 0.000 0.896 62 L HN 0.144 nan 8.230 nan 0.000 0.435 63 F N 0.179 119.997 119.950 -0.221 0.000 2.202 63 F HA -0.213 4.314 4.527 0.000 0.000 0.301 63 F C 2.738 178.454 175.800 -0.140 0.000 1.082 63 F CA 0.766 58.686 58.000 -0.133 0.000 1.313 63 F CB -0.452 38.432 39.000 -0.194 0.000 1.024 63 F HN 0.267 nan 8.300 nan 0.000 0.495 64 S N 0.030 115.718 115.700 -0.019 0.000 2.603 64 S HA 0.022 4.492 4.470 0.000 0.000 0.220 64 S C 0.535 175.139 174.600 0.006 0.000 0.967 64 S CA -0.280 57.888 58.200 -0.055 0.000 0.920 64 S CB -0.806 62.319 63.200 -0.125 0.000 0.773 64 S HN 0.063 nan 8.310 nan 0.000 0.529 65 V N 2.369 122.326 119.914 0.072 0.000 3.096 65 V HA 0.114 4.234 4.120 0.000 0.000 0.306 65 V C 0.644 176.777 176.094 0.064 0.000 1.088 65 V CA -0.416 61.943 62.300 0.099 0.000 1.129 65 V CB 0.712 32.667 31.823 0.221 0.000 1.014 65 V HN 0.593 nan 8.190 nan 0.000 0.486 66 D N 2.826 123.252 120.400 0.044 0.000 2.622 66 D HA -0.132 4.508 4.640 0.000 0.000 0.227 66 D C 1.276 177.588 176.300 0.020 0.000 1.159 66 D CA 1.057 55.071 54.000 0.023 0.000 0.865 66 D CB 0.986 41.795 40.800 0.015 0.000 1.207 66 D HN 0.822 nan 8.370 nan 0.000 0.492 67 S N 0.879 116.585 115.700 0.010 0.000 2.515 67 S HA -0.137 4.333 4.470 0.000 0.000 0.231 67 S C 1.822 176.421 174.600 -0.002 0.000 0.987 67 S CA 0.924 59.127 58.200 0.005 0.000 0.936 67 S CB -0.275 62.926 63.200 0.001 0.000 0.766 67 S HN 0.475 nan 8.310 nan 0.000 0.528 68 S N 1.405 117.102 115.700 -0.005 0.000 2.500 68 S HA 0.050 4.520 4.470 0.000 0.000 0.239 68 S C 1.596 176.183 174.600 -0.021 0.000 0.989 68 S CA 0.588 58.781 58.200 -0.011 0.000 0.951 68 S CB -0.865 62.328 63.200 -0.012 0.000 0.759 68 S HN 0.658 nan 8.310 nan 0.000 0.523 69 I N 3.213 123.768 120.570 -0.026 0.000 2.493 69 I HA -0.225 3.945 4.170 0.000 0.000 0.254 69 I C 1.893 177.994 176.117 -0.026 0.000 1.160 69 I CA 1.506 62.777 61.300 -0.049 0.000 1.445 69 I CB -0.394 37.575 38.000 -0.052 0.000 1.086 69 I HN 0.427 nan 8.210 nan 0.000 0.433 70 N N 0.712 119.404 118.700 -0.013 0.000 2.635 70 N HA -0.252 4.489 4.740 0.000 0.000 0.191 70 N C 1.385 176.885 175.510 -0.016 0.000 1.155 70 N CA 1.119 54.161 53.050 -0.014 0.000 0.927 70 N CB -0.426 38.053 38.487 -0.013 0.000 0.976 70 N HN 0.582 nan 8.380 nan 0.000 0.448 71 Q N -0.389 119.402 119.800 -0.014 0.000 2.226 71 Q HA 0.217 4.557 4.340 0.000 0.000 0.199 71 Q C 1.028 177.029 176.000 0.002 0.000 0.945 71 Q CA 0.913 56.711 55.803 -0.009 0.000 0.861 71 Q CB 0.289 29.022 28.738 -0.008 0.000 0.953 71 Q HN 0.331 nan 8.270 nan 0.000 0.490 72 S N -0.222 115.479 115.700 0.002 0.000 2.556 72 S HA 0.200 4.671 4.470 0.000 0.000 0.216 72 S C 0.128 174.780 174.600 0.087 0.000 0.970 72 S CA 0.170 58.394 58.200 0.041 0.000 0.912 72 S CB 0.589 63.789 63.200 -0.000 0.000 0.790 72 S HN 0.137 nan 8.310 nan 0.000 0.504 73 I N 0.318 120.906 120.570 0.031 0.000 2.569 73 I HA 0.366 4.536 4.170 0.000 0.000 0.290 73 I C 0.823 176.923 176.117 -0.028 0.000 1.088 73 I CA -0.202 61.119 61.300 0.035 0.000 1.047 73 I CB 1.484 39.530 38.000 0.077 0.000 1.237 73 I HN 0.101 nan 8.210 nan 0.000 0.421 74 G N 3.299 112.046 108.800 -0.087 0.000 3.192 74 G HA2 0.533 4.493 3.960 0.000 0.000 0.239 74 G HA3 0.533 4.493 3.960 0.000 0.000 0.239 74 G C 0.409 175.237 174.900 -0.119 0.000 1.084 74 G CA 0.130 45.162 45.100 -0.114 0.000 0.784 74 G HN 0.871 nan 8.290 nan 0.000 0.540 75 G N -1.034 107.722 108.800 -0.075 0.000 2.556 75 G HA2 0.458 4.418 3.960 0.000 0.000 0.294 75 G HA3 0.458 4.418 3.960 0.000 0.000 0.294 75 G C -2.097 172.879 174.900 0.126 0.000 1.516 75 G CA -0.395 44.704 45.100 -0.003 0.000 0.824 75 G HN 0.414 nan 8.290 nan 0.000 0.535 76 V N 1.714 121.745 119.914 0.195 0.000 2.588 76 V HA 0.538 4.658 4.120 0.000 0.000 0.304 76 V C -0.059 176.126 176.094 0.151 0.000 1.042 76 V CA -0.677 61.706 62.300 0.137 0.000 0.877 76 V CB 1.645 33.416 31.823 -0.087 0.000 0.996 76 V HN 0.683 nan 8.190 nan 0.000 0.425 77 I N 5.629 126.284 120.570 0.141 0.000 2.353 77 I HA 0.523 4.693 4.170 0.000 0.000 0.293 77 I C -0.425 175.721 176.117 0.049 0.000 0.992 77 I CA -0.312 60.974 61.300 -0.023 0.000 1.268 77 I CB 1.105 39.103 38.000 -0.003 0.000 1.387 77 I HN 0.336 nan 8.210 nan 0.000 0.478 78 L N 4.735 125.970 121.223 0.021 0.000 2.286 78 L HA 0.568 4.909 4.340 0.000 0.000 0.265 78 L C -0.554 176.423 176.870 0.178 0.000 1.012 78 L CA -0.774 54.143 54.840 0.128 0.000 0.818 78 L CB 1.685 43.813 42.059 0.115 0.000 1.337 78 L HN 0.398 nan 8.230 nan 0.000 0.438 79 F N -0.577 119.412 119.950 0.065 0.000 2.403 79 F HA 0.276 4.804 4.527 0.000 0.000 0.326 79 F C 1.562 177.471 175.800 0.180 0.000 1.081 79 F CA -0.330 57.721 58.000 0.084 0.000 1.041 79 F CB 0.771 39.813 39.000 0.070 0.000 1.234 79 F HN 0.512 nan 8.300 nan 0.000 0.503 80 H N 1.415 119.974 119.070 -0.852 0.000 2.437 80 H HA -0.228 4.328 4.556 0.000 0.000 0.296 80 H C 1.915 177.097 175.328 -0.242 0.000 1.121 80 H CA 1.883 57.647 56.048 -0.473 0.000 1.255 80 H CB 0.269 29.676 29.762 -0.591 0.000 1.366 80 H HN 0.833 nan 8.280 nan 0.000 0.512 81 E N -0.229 119.775 120.200 -0.326 0.000 2.004 81 E HA -0.142 4.208 4.350 0.000 0.000 0.192 81 E C 2.002 178.615 176.600 0.022 0.000 0.987 81 E CA 1.740 58.092 56.400 -0.081 0.000 0.822 81 E CB -0.072 29.660 29.700 0.054 0.000 0.779 81 E HN 0.463 nan 8.360 nan 0.000 0.458 82 T N 2.563 117.138 114.554 0.036 0.000 2.649 82 T HA -0.272 4.078 4.350 0.000 0.000 0.268 82 T C 1.932 176.603 174.700 -0.049 0.000 1.036 82 T CA 1.755 63.834 62.100 -0.034 0.000 1.157 82 T CB -0.703 68.211 68.868 0.078 0.000 0.861 82 T HN 0.240 nan 8.240 nan 0.000 0.445 83 L N 0.174 121.378 121.223 -0.032 0.000 2.211 83 L HA -0.160 4.180 4.340 0.000 0.000 0.216 83 L C 1.525 178.127 176.870 -0.446 0.000 1.092 83 L CA 1.653 56.364 54.840 -0.215 0.000 0.767 83 L CB -0.681 41.199 42.059 -0.299 0.000 0.894 83 L HN 0.403 nan 8.230 nan 0.000 0.437 84 Y N -1.407 118.885 120.300 -0.013 0.000 2.467 84 Y HA 0.293 4.843 4.550 0.000 0.000 0.250 84 Y C 0.998 176.859 175.900 -0.064 0.000 1.155 84 Y CA -0.609 57.472 58.100 -0.032 0.000 1.249 84 Y CB -0.010 38.413 38.460 -0.062 0.000 1.146 84 Y HN 0.222 nan 8.280 nan 0.000 0.524 85 Q N 1.176 120.929 119.800 -0.078 0.000 2.354 85 Q HA 0.304 4.644 4.340 0.000 0.000 0.244 85 Q C -0.464 175.508 176.000 -0.047 0.000 0.969 85 Q CA -0.095 55.577 55.803 -0.218 0.000 0.885 85 Q CB 1.241 29.594 28.738 -0.642 0.000 1.241 85 Q HN 0.187 nan 8.270 nan 0.000 0.461 86 K N 1.179 121.641 120.400 0.104 0.000 2.328 86 K HA 0.213 4.533 4.320 0.000 0.000 0.246 86 K C -0.903 176.035 176.600 0.563 0.000 0.955 86 K CA -0.850 55.647 56.287 0.351 0.000 0.817 86 K CB 1.249 33.858 32.500 0.181 0.000 1.208 86 K HN 0.619 nan 8.250 nan 0.000 0.432 87 D N -0.360 120.288 120.400 0.413 0.000 2.451 87 D HA 0.049 4.689 4.640 0.000 0.000 0.259 87 D C 0.428 176.798 176.300 0.116 0.000 1.201 87 D CA -0.438 53.675 54.000 0.189 0.000 1.028 87 D CB 0.552 41.248 40.800 -0.174 0.000 1.095 87 D HN 0.273 nan 8.370 nan 0.000 0.539 88 S N -1.014 114.723 115.700 0.061 0.000 2.461 88 S HA -0.192 4.278 4.470 0.000 0.000 0.246 88 S C 1.057 175.681 174.600 0.040 0.000 1.007 88 S CA 1.193 59.423 58.200 0.051 0.000 0.976 88 S CB -0.298 62.922 63.200 0.033 0.000 0.763 88 S HN 0.449 nan 8.310 nan 0.000 0.508 89 Q N -0.346 119.473 119.800 0.032 0.000 2.188 89 Q HA 0.391 4.731 4.340 0.000 0.000 0.212 89 Q C 1.067 177.091 176.000 0.040 0.000 0.846 89 Q CA 0.297 56.117 55.803 0.028 0.000 0.989 89 Q CB 0.312 29.058 28.738 0.013 0.000 1.114 89 Q HN 0.429 nan 8.270 nan 0.000 0.488 90 G N 0.964 109.800 108.800 0.061 0.000 2.225 90 G HA2 -0.361 3.600 3.960 0.000 0.000 0.267 90 G HA3 -0.361 3.600 3.960 0.000 0.000 0.267 90 G C 0.070 175.014 174.900 0.074 0.000 1.024 90 G CA 0.671 45.813 45.100 0.070 0.000 0.784 90 G HN 0.221 nan 8.290 nan 0.000 0.507 91 K N 0.234 120.679 120.400 0.076 0.000 2.211 91 K HA 0.643 4.963 4.320 0.000 0.000 0.275 91 K C 0.716 177.394 176.600 0.130 0.000 1.024 91 K CA -0.884 55.443 56.287 0.067 0.000 0.887 91 K CB 0.474 32.985 32.500 0.018 0.000 1.084 91 K HN 0.159 nan 8.250 nan 0.000 0.463 92 L N 6.074 127.378 121.223 0.134 0.000 2.462 92 L HA 0.062 4.403 4.340 0.000 0.000 0.272 92 L C 0.663 177.694 176.870 0.269 0.000 1.166 92 L CA -0.183 54.779 54.840 0.203 0.000 0.880 92 L CB 0.179 42.311 42.059 0.121 0.000 1.142 92 L HN 0.795 nan 8.230 nan 0.000 0.473 93 F N 2.122 122.128 119.950 0.093 0.000 2.154 93 F HA -0.228 4.299 4.527 0.000 0.000 0.301 93 F C 2.482 178.355 175.800 0.121 0.000 1.087 93 F CA 1.285 59.408 58.000 0.205 0.000 1.274 93 F CB -0.559 38.640 39.000 0.332 0.000 1.009 93 F HN 0.556 nan 8.300 nan 0.000 0.485 94 R N 0.636 121.281 120.500 0.242 0.000 2.094 94 R HA -0.217 4.123 4.340 0.000 0.000 0.239 94 R C 2.040 178.366 176.300 0.043 0.000 1.137 94 R CA 2.070 58.218 56.100 0.080 0.000 0.943 94 R CB -0.397 29.912 30.300 0.014 0.000 0.850 94 R HN 0.278 nan 8.270 nan 0.000 0.433 95 N N 0.697 119.430 118.700 0.054 0.000 2.188 95 N HA -0.128 4.612 4.740 0.000 0.000 0.184 95 N C 1.984 177.501 175.510 0.013 0.000 1.018 95 N CA 1.234 54.301 53.050 0.028 0.000 0.858 95 N CB -0.271 38.235 38.487 0.032 0.000 0.989 95 N HN 0.326 nan 8.380 nan 0.000 0.426 96 I N 1.264 121.843 120.570 0.016 0.000 2.300 96 I HA -0.270 3.900 4.170 0.000 0.000 0.252 96 I C 1.938 178.040 176.117 -0.024 0.000 1.119 96 I CA 1.097 62.389 61.300 -0.013 0.000 1.384 96 I CB -0.183 37.792 38.000 -0.042 0.000 1.062 96 I HN 0.095 nan 8.210 nan 0.000 0.426 97 L N 0.158 121.355 121.223 -0.043 0.000 2.102 97 L HA -0.123 4.217 4.340 0.000 0.000 0.202 97 L C 2.597 179.442 176.870 -0.041 0.000 1.076 97 L CA 0.857 55.649 54.840 -0.081 0.000 0.761 97 L CB -0.660 41.300 42.059 -0.165 0.000 0.921 97 L HN 0.144 nan 8.230 nan 0.000 0.444 98 K N 0.401 120.787 120.400 -0.022 0.000 2.113 98 K HA -0.249 4.071 4.320 0.000 0.000 0.208 98 K C 2.073 178.668 176.600 -0.007 0.000 1.047 98 K CA 1.435 57.718 56.287 -0.008 0.000 0.928 98 K CB 0.030 32.531 32.500 0.002 0.000 0.716 98 K HN 0.171 nan 8.250 nan 0.000 0.446 99 E N 1.469 121.664 120.200 -0.008 0.000 2.023 99 E HA -0.168 4.182 4.350 0.000 0.000 0.196 99 E C 1.217 177.812 176.600 -0.009 0.000 1.003 99 E CA 1.475 57.871 56.400 -0.006 0.000 0.809 99 E CB -0.010 29.686 29.700 -0.006 0.000 0.755 99 E HN 0.308 nan 8.360 nan 0.000 0.449 100 K N -0.166 120.227 120.400 -0.012 0.000 2.665 100 K HA 0.003 4.323 4.320 0.000 0.000 0.196 100 K C 0.933 177.524 176.600 -0.014 0.000 1.021 100 K CA 0.461 56.742 56.287 -0.011 0.000 1.066 100 K CB -0.376 32.118 32.500 -0.010 0.000 0.849 100 K HN 0.343 nan 8.250 nan 0.000 0.500 101 G N 1.880 110.671 108.800 -0.014 0.000 2.233 101 G HA2 -0.286 3.674 3.960 0.000 0.000 0.270 101 G HA3 -0.286 3.674 3.960 0.000 0.000 0.270 101 G C 0.127 175.014 174.900 -0.022 0.000 1.011 101 G CA 0.145 45.235 45.100 -0.016 0.000 0.762 101 G HN 0.372 nan 8.290 nan 0.000 0.511 102 I N 0.948 121.502 120.570 -0.025 0.000 2.325 102 I HA 0.264 4.434 4.170 0.000 0.000 0.291 102 I C 1.048 177.155 176.117 -0.015 0.000 1.019 102 I CA -1.025 60.258 61.300 -0.030 0.000 1.302 102 I CB 1.373 39.349 38.000 -0.041 0.000 1.401 102 I HN -0.097 nan 8.210 nan 0.000 0.485 103 V N 7.140 127.052 119.914 -0.003 0.000 2.843 103 V HA 0.101 4.221 4.120 0.000 0.000 0.305 103 V C 0.335 176.525 176.094 0.160 0.000 1.065 103 V CA -0.525 61.810 62.300 0.058 0.000 1.116 103 V CB 1.180 33.019 31.823 0.026 0.000 0.968 103 V HN 0.389 nan 8.190 nan 0.000 0.487 104 V N 2.802 122.822 119.914 0.178 0.000 2.435 104 V HA 0.780 4.900 4.120 0.000 0.000 0.290 104 V C 0.677 176.818 176.094 0.078 0.000 1.030 104 V CA 0.058 62.437 62.300 0.131 0.000 0.881 104 V CB 1.342 33.173 31.823 0.014 0.000 0.983 104 V HN 1.093 nan 8.190 nan 0.000 0.445 105 G N 3.068 111.711 108.800 -0.262 0.000 2.568 105 G HA2 0.764 4.724 3.960 0.000 0.000 0.313 105 G HA3 0.764 4.724 3.960 0.000 0.000 0.313 105 G C -1.672 172.858 174.900 -0.616 0.000 1.227 105 G CA -0.585 43.782 45.100 -1.222 0.000 0.979 105 G HN 0.537 nan 8.290 nan 0.000 0.486 106 I N -0.267 119.939 120.570 -0.607 0.000 2.548 106 I HA 0.351 4.521 4.170 0.000 0.000 0.287 106 I C 0.028 175.953 176.117 -0.319 0.000 1.103 106 I CA -1.186 59.882 61.300 -0.387 0.000 1.049 106 I CB 2.004 39.700 38.000 -0.506 0.000 1.232 106 I HN 0.478 nan 8.210 nan 0.000 0.429 107 K N 7.469 127.785 120.400 -0.139 0.000 2.250 107 K HA 0.124 4.444 4.320 0.000 0.000 0.277 107 K C -0.036 176.503 176.600 -0.100 0.000 1.091 107 K CA 0.231 56.488 56.287 -0.050 0.000 1.046 107 K CB 0.107 32.681 32.500 0.124 0.000 0.982 107 K HN 0.782 nan 8.250 nan 0.000 0.429 108 L N 2.727 123.864 121.223 -0.143 0.000 2.610 108 L HA -0.014 4.326 4.340 0.000 0.000 0.232 108 L C 0.556 177.358 176.870 -0.113 0.000 1.149 108 L CA 0.070 54.836 54.840 -0.125 0.000 0.872 108 L CB -0.307 41.746 42.059 -0.009 0.000 0.992 108 L HN 0.679 nan 8.230 nan 0.000 0.447 129 G N 1.021 109.852 108.800 0.053 0.000 2.336 129 G HA2 -0.325 3.635 3.960 0.000 0.000 0.233 129 G HA3 -0.325 3.635 3.960 0.000 0.000 0.233 129 G C 1.211 176.157 174.900 0.076 0.000 1.053 129 G CA 0.616 45.751 45.100 0.059 0.000 0.625 129 G HN 0.678 nan 8.290 nan 0.000 0.511 130 L N 2.002 123.281 121.223 0.094 0.000 2.079 130 L HA 0.154 4.494 4.340 0.000 0.000 0.210 130 L C 2.820 179.740 176.870 0.082 0.000 1.081 130 L CA 3.133 58.041 54.840 0.114 0.000 0.752 130 L CB -0.686 41.442 42.059 0.115 0.000 0.896 130 L HN 0.563 nan 8.230 nan 0.000 0.433 131 S N -1.254 114.475 115.700 0.050 0.000 2.420 131 S HA -0.241 4.229 4.470 0.000 0.000 0.237 131 S C 1.974 176.604 174.600 0.050 0.000 1.023 131 S CA 1.642 59.863 58.200 0.036 0.000 0.991 131 S CB -0.253 62.958 63.200 0.018 0.000 0.792 131 S HN 0.624 nan 8.310 nan 0.000 0.488 132 E N 0.733 120.967 120.200 0.057 0.000 2.166 132 E HA 0.154 4.504 4.350 0.000 0.000 0.192 132 E C 2.249 178.896 176.600 0.079 0.000 0.967 132 E CA 0.635 57.067 56.400 0.054 0.000 0.840 132 E CB -0.105 29.618 29.700 0.038 0.000 0.795 132 E HN 0.514 nan 8.360 nan 0.000 0.470 133 R N -0.296 120.275 120.500 0.117 0.000 2.083 133 R HA -0.131 4.209 4.340 0.000 0.000 0.237 133 R C 2.469 178.979 176.300 0.350 0.000 1.137 133 R CA 1.475 57.699 56.100 0.207 0.000 0.951 133 R CB -0.866 29.606 30.300 0.287 0.000 0.851 133 R HN 0.263 nan 8.270 nan 0.000 0.434 134 C N 0.501 119.944 119.300 0.238 0.000 2.440 134 C HA -0.157 4.303 4.460 0.000 0.000 0.282 134 C C 2.996 178.084 174.990 0.164 0.000 1.223 134 C CA 1.022 60.154 59.018 0.191 0.000 1.744 134 C CB -1.211 26.587 27.740 0.096 0.000 2.061 134 C HN 0.652 nan 8.230 nan 0.000 0.456 135 A N -0.104 122.775 122.820 0.099 0.000 1.985 135 A HA -0.353 3.967 4.320 0.000 0.000 0.223 135 A C 1.986 179.610 177.584 0.066 0.000 1.189 135 A CA 2.805 54.882 52.037 0.066 0.000 0.658 135 A CB -0.763 18.262 19.000 0.043 0.000 0.820 135 A HN 0.747 nan 8.150 nan 0.000 0.464 136 Q N -1.420 118.422 119.800 0.069 0.000 1.969 136 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 136 Q C 1.814 177.828 176.000 0.024 0.000 0.978 136 Q CA 2.069 57.879 55.803 0.011 0.000 0.830 136 Q CB -0.694 28.005 28.738 -0.066 0.000 0.896 136 Q HN 0.646 nan 8.270 nan 0.000 0.431 137 Y N 0.766 121.076 120.300 0.016 0.000 2.181 137 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 137 Y C 2.248 178.147 175.900 -0.002 0.000 1.179 137 Y CA 1.811 59.912 58.100 0.001 0.000 1.179 137 Y CB -0.359 38.086 38.460 -0.026 0.000 0.973 137 Y HN 0.158 nan 8.280 nan 0.000 0.519 138 K N 0.975 121.475 120.400 0.165 0.000 2.001 138 K HA -0.206 4.114 4.320 0.000 0.000 0.214 138 K C 1.886 178.526 176.600 0.066 0.000 1.050 138 K CA 1.890 58.234 56.287 0.096 0.000 0.934 138 K CB -0.374 32.169 32.500 0.071 0.000 0.718 138 K HN 0.130 nan 8.250 nan 0.000 0.443 139 K N 0.025 120.455 120.400 0.050 0.000 2.160 139 K HA -0.157 4.163 4.320 0.000 0.000 0.206 139 K C 0.794 177.413 176.600 0.031 0.000 1.047 139 K CA 1.760 58.066 56.287 0.033 0.000 0.930 139 K CB -0.195 32.319 32.500 0.023 0.000 0.720 139 K HN 0.256 nan 8.250 nan 0.000 0.450 140 D N -0.831 119.589 120.400 0.034 0.000 2.323 140 D HA 0.066 4.706 4.640 0.000 0.000 0.239 140 D C 0.536 176.844 176.300 0.013 0.000 1.129 140 D CA 0.609 54.620 54.000 0.018 0.000 0.865 140 D CB 0.440 41.236 40.800 -0.006 0.000 0.913 140 D HN 0.382 nan 8.370 nan 0.000 0.517 141 G N -0.362 108.457 108.800 0.031 0.000 2.137 141 G HA2 -0.250 3.710 3.960 0.000 0.000 0.237 141 G HA3 -0.250 3.710 3.960 0.000 0.000 0.237 141 G C 0.217 175.140 174.900 0.039 0.000 1.002 141 G CA 0.101 45.218 45.100 0.029 0.000 0.702 141 G HN 0.279 nan 8.290 nan 0.000 0.515 142 V N 0.244 120.194 119.914 0.060 0.000 2.539 142 V HA 0.534 4.654 4.120 0.000 0.000 0.292 142 V C 0.623 176.763 176.094 0.076 0.000 1.045 142 V CA -0.144 62.188 62.300 0.052 0.000 0.945 142 V CB 1.794 33.645 31.823 0.047 0.000 0.993 142 V HN 0.204 nan 8.190 nan 0.000 0.464 143 D N 1.820 122.297 120.400 0.129 0.000 2.479 143 D HA 0.204 4.844 4.640 0.000 0.000 0.221 143 D C -0.082 176.383 176.300 0.275 0.000 1.104 143 D CA 0.706 54.813 54.000 0.178 0.000 0.849 143 D CB 1.179 42.081 40.800 0.171 0.000 1.072 143 D HN 0.550 nan 8.370 nan 0.000 0.502 144 F N -0.557 119.392 119.950 -0.003 0.000 2.631 144 F HA 0.716 5.243 4.527 0.000 0.000 0.308 144 F C -0.358 175.444 175.800 0.003 0.000 1.097 144 F CA -1.186 56.815 58.000 0.001 0.000 0.952 144 F CB 1.490 40.489 39.000 -0.001 0.000 1.307 144 F HN -0.215 nan 8.300 nan 0.000 0.450 145 G N 1.226 110.049 108.800 0.038 0.000 2.568 145 G HA2 0.602 4.562 3.960 0.000 0.000 0.313 145 G HA3 0.602 4.562 3.960 0.000 0.000 0.313 145 G C -2.253 172.716 174.900 0.116 0.000 1.227 145 G CA -1.160 43.914 45.100 -0.043 0.000 0.979 145 G HN 0.901 nan 8.290 nan 0.000 0.486 146 K N -0.499 119.934 120.400 0.056 0.000 2.426 146 K HA 0.540 4.860 4.320 0.000 0.000 0.251 146 K C -2.033 174.606 176.600 0.065 0.000 0.941 146 K CA -0.957 55.401 56.287 0.119 0.000 0.808 146 K CB 2.658 35.181 32.500 0.038 0.000 1.265 146 K HN 0.552 nan 8.250 nan 0.000 0.432 147 W N 4.631 125.790 121.300 -0.234 0.000 3.707 147 W HA 0.386 5.046 4.660 0.000 0.000 0.294 147 W C -1.880 174.482 176.519 -0.261 0.000 1.248 147 W CA -0.467 56.592 57.345 -0.478 0.000 1.217 147 W CB 1.375 30.002 29.460 -1.388 0.000 1.306 147 W HN 0.664 nan 8.180 nan 0.000 0.532 148 R N 5.165 125.494 120.500 -0.285 0.000 2.621 148 R HA 0.469 4.809 4.340 0.000 0.000 0.292 148 R C -1.891 174.261 176.300 -0.245 0.000 0.969 148 R CA -1.568 54.470 56.100 -0.102 0.000 0.887 148 R CB 2.531 32.757 30.300 -0.124 0.000 1.180 148 R HN 0.155 nan 8.270 nan 0.000 0.450 159 S N 0.105 115.793 115.700 -0.020 0.000 2.508 159 S HA 0.383 4.853 4.470 0.000 0.000 0.284 159 S C 1.182 175.774 174.600 -0.013 0.000 1.192 159 S CA -0.314 57.879 58.200 -0.011 0.000 1.070 159 S CB 0.956 64.154 63.200 -0.003 0.000 1.004 159 S HN 0.277 nan 8.310 nan 0.000 0.493 160 S N 3.660 119.356 115.700 -0.007 0.000 2.571 160 S HA -0.045 4.425 4.470 0.000 0.000 0.245 160 S C 1.028 175.626 174.600 -0.003 0.000 0.976 160 S CA 0.574 58.770 58.200 -0.006 0.000 0.954 160 S CB -0.319 62.883 63.200 0.003 0.000 0.756 160 S HN 0.672 nan 8.310 nan 0.000 0.535 161 L N -0.351 120.872 121.223 -0.001 0.000 2.840 161 L HA 0.518 4.858 4.340 0.000 0.000 0.249 161 L C 1.882 178.754 176.870 0.004 0.000 1.119 161 L CA 0.545 55.388 54.840 0.004 0.000 0.930 161 L CB -0.503 41.560 42.059 0.007 0.000 1.295 161 L HN 0.115 nan 8.230 nan 0.000 0.534 162 A N 0.440 123.260 122.820 -0.000 0.000 1.841 162 A HA -0.140 4.180 4.320 0.000 0.000 0.214 162 A C 2.113 179.697 177.584 -0.001 0.000 1.195 162 A CA 2.143 54.180 52.037 0.000 0.000 0.611 162 A CB -0.751 18.245 19.000 -0.006 0.000 0.835 162 A HN 0.370 nan 8.150 nan 0.000 0.443 163 I N -0.405 120.157 120.570 -0.012 0.000 2.163 163 I HA -0.345 3.826 4.170 0.000 0.000 0.243 163 I C 2.783 178.895 176.117 -0.008 0.000 1.085 163 I CA 2.004 63.293 61.300 -0.019 0.000 1.347 163 I CB -0.479 37.499 38.000 -0.036 0.000 1.044 163 I HN 0.553 nan 8.210 nan 0.000 0.408 164 Q N 1.505 121.304 119.800 -0.002 0.000 1.900 164 Q HA -0.280 4.060 4.340 0.000 0.000 0.219 164 Q C 2.041 178.052 176.000 0.018 0.000 1.012 164 Q CA 2.134 57.941 55.803 0.007 0.000 0.876 164 Q CB -0.362 28.381 28.738 0.009 0.000 0.952 164 Q HN 0.325 nan 8.270 nan 0.000 0.419 165 E N 0.292 120.505 120.200 0.022 0.000 2.068 165 E HA -0.291 4.059 4.350 0.000 0.000 0.207 165 E C 1.855 178.476 176.600 0.036 0.000 1.032 165 E CA 1.718 58.137 56.400 0.031 0.000 0.839 165 E CB -0.939 28.779 29.700 0.030 0.000 0.758 165 E HN 0.652 nan 8.360 nan 0.000 0.457 166 N N 0.891 119.611 118.700 0.032 0.000 2.036 166 N HA -0.259 4.481 4.740 0.000 0.000 0.199 166 N C 1.787 177.316 175.510 0.032 0.000 1.036 166 N CA 2.785 55.860 53.050 0.042 0.000 0.870 166 N CB -0.396 38.108 38.487 0.028 0.000 1.055 166 N HN 0.157 nan 8.380 nan 0.000 0.436 167 A N 0.657 123.483 122.820 0.009 0.000 1.870 167 A HA -0.297 4.023 4.320 0.000 0.000 0.219 167 A C 2.076 179.660 177.584 0.001 0.000 1.224 167 A CA 2.233 54.264 52.037 -0.010 0.000 0.650 167 A CB -1.276 17.715 19.000 -0.013 0.000 0.836 167 A HN 0.625 nan 8.150 nan 0.000 0.454 168 N N 0.411 119.132 118.700 0.035 0.000 2.132 168 N HA -0.199 4.541 4.740 0.000 0.000 0.191 168 N C 1.853 177.328 175.510 -0.057 0.000 1.015 168 N CA 1.664 54.748 53.050 0.058 0.000 0.864 168 N CB -0.666 37.888 38.487 0.112 0.000 1.006 168 N HN 0.569 nan 8.380 nan 0.000 0.430 169 A N 1.856 124.664 122.820 -0.019 0.000 1.845 169 A HA -0.095 4.225 4.320 0.000 0.000 0.215 169 A C 2.441 179.959 177.584 -0.109 0.000 1.195 169 A CA 1.033 53.048 52.037 -0.036 0.000 0.616 169 A CB -0.898 18.156 19.000 0.090 0.000 0.832 169 A HN 0.182 nan 8.150 nan 0.000 0.443 170 L N -0.690 120.518 121.223 -0.024 0.000 1.944 170 L HA -0.288 4.052 4.340 0.000 0.000 0.218 170 L C 3.105 179.859 176.870 -0.194 0.000 1.075 170 L CA 1.539 56.383 54.840 0.008 0.000 0.767 170 L CB -0.986 41.076 42.059 0.004 0.000 0.890 170 L HN 0.449 nan 8.230 nan 0.000 0.434 171 A N -0.167 122.537 122.820 -0.193 0.000 1.954 171 A HA -0.305 4.015 4.320 0.000 0.000 0.222 171 A C 2.386 179.677 177.584 -0.488 0.000 1.199 171 A CA 2.438 54.320 52.037 -0.257 0.000 0.657 171 A CB -0.697 18.278 19.000 -0.042 0.000 0.823 171 A HN 0.436 nan 8.150 nan 0.000 0.463 172 R N -2.383 117.783 120.500 -0.557 0.000 2.062 172 R HA -0.054 4.286 4.340 0.000 0.000 0.226 172 R C 2.301 178.383 176.300 -0.363 0.000 1.125 172 R CA 1.381 57.171 56.100 -0.516 0.000 0.966 172 R CB -0.584 29.475 30.300 -0.402 0.000 0.861 172 R HN 0.793 nan 8.270 nan 0.000 0.433 173 Y N 1.449 121.446 120.300 -0.505 0.000 2.207 173 Y HA -0.152 4.399 4.550 0.000 0.000 0.287 173 Y C 1.964 177.638 175.900 -0.376 0.000 1.156 173 Y CA 0.740 58.475 58.100 -0.608 0.000 1.182 173 Y CB -0.698 37.071 38.460 -1.153 0.000 0.979 173 Y HN 0.012 nan 8.280 nan 0.000 0.521 174 A N 0.440 122.691 122.820 -0.950 0.000 1.827 174 A HA -0.258 4.062 4.320 0.000 0.000 0.215 174 A C 2.550 179.891 177.584 -0.406 0.000 1.212 174 A CA 2.644 54.193 52.037 -0.813 0.000 0.624 174 A CB -1.795 16.882 19.000 -0.538 0.000 0.853 174 A HN 0.573 nan 8.150 nan 0.000 0.450 175 S N -0.442 115.094 115.700 -0.272 0.000 2.414 175 S HA -0.262 4.208 4.470 0.000 0.000 0.241 175 S C 1.818 176.344 174.600 -0.124 0.000 1.079 175 S CA 2.017 60.130 58.200 -0.145 0.000 1.087 175 S CB -0.813 62.328 63.200 -0.098 0.000 0.927 175 S HN 0.423 nan 8.310 nan 0.000 0.456 176 I N 0.715 121.195 120.570 -0.149 0.000 2.113 176 I HA -0.257 3.913 4.170 0.000 0.000 0.238 176 I C 2.610 178.688 176.117 -0.066 0.000 1.070 176 I CA 1.424 62.670 61.300 -0.089 0.000 1.332 176 I CB -0.939 37.014 38.000 -0.079 0.000 1.044 176 I HN 0.438 nan 8.210 nan 0.000 0.402 177 C N 0.659 119.908 119.300 -0.085 0.000 2.363 177 C HA -0.246 4.214 4.460 0.000 0.000 0.274 177 C C 2.820 177.790 174.990 -0.034 0.000 1.183 177 C CA 1.069 60.064 59.018 -0.039 0.000 1.771 177 C CB -1.501 26.206 27.740 -0.055 0.000 2.059 177 C HN 0.549 nan 8.230 nan 0.000 0.455 178 Q N -0.112 119.651 119.800 -0.061 0.000 2.226 178 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 178 Q C 2.255 178.228 176.000 -0.044 0.000 0.975 178 Q CA 1.029 56.806 55.803 -0.044 0.000 0.866 178 Q CB -0.296 28.416 28.738 -0.044 0.000 0.915 178 Q HN 0.699 nan 8.270 nan 0.000 0.440 179 Q N 0.211 119.986 119.800 -0.041 0.000 2.297 179 Q HA -0.011 4.329 4.340 0.000 0.000 0.204 179 Q C 0.646 176.637 176.000 -0.016 0.000 0.962 179 Q CA 0.738 56.523 55.803 -0.030 0.000 0.879 179 Q CB 0.202 28.925 28.738 -0.025 0.000 0.947 179 Q HN 0.379 nan 8.270 nan 0.000 0.462 180 N N -0.416 118.280 118.700 -0.006 0.000 2.389 180 N HA 0.122 4.862 4.740 0.000 0.000 0.260 180 N C 0.316 175.836 175.510 0.017 0.000 1.191 180 N CA 0.516 53.573 53.050 0.012 0.000 0.885 180 N CB 1.141 39.646 38.487 0.030 0.000 1.162 180 N HN 0.239 nan 8.380 nan 0.000 0.512 181 G N 0.940 109.741 108.800 0.002 0.000 2.233 181 G HA2 -0.288 3.672 3.960 0.000 0.000 0.270 181 G HA3 -0.288 3.672 3.960 0.000 0.000 0.270 181 G C 0.013 174.931 174.900 0.030 0.000 1.011 181 G CA 0.381 45.485 45.100 0.007 0.000 0.762 181 G HN 0.337 nan 8.290 nan 0.000 0.511 182 L N -0.264 120.979 121.223 0.034 0.000 2.334 182 L HA 0.569 4.909 4.340 0.000 0.000 0.275 182 L C 0.502 177.414 176.870 0.071 0.000 1.036 182 L CA -1.145 53.734 54.840 0.065 0.000 0.807 182 L CB 2.043 44.135 42.059 0.055 0.000 1.231 182 L HN -0.095 nan 8.230 nan 0.000 0.438 183 V N 4.814 124.810 119.914 0.137 0.000 2.320 183 V HA 0.197 4.317 4.120 0.000 0.000 0.265 183 V C -1.901 174.290 176.094 0.161 0.000 1.048 183 V CA -1.539 60.834 62.300 0.122 0.000 0.865 183 V CB 1.013 32.895 31.823 0.098 0.000 1.043 183 V HN 0.565 nan 8.190 nan 0.000 0.474 184 P HA 0.109 nan 4.420 nan 0.000 0.265 184 P C -0.198 177.153 177.300 0.084 0.000 1.222 184 P CA 0.225 63.329 63.100 0.007 0.000 0.767 184 P CB 0.661 32.183 31.700 -0.296 0.000 0.801 185 I N 4.935 125.644 120.570 0.231 0.000 2.278 185 I HA 0.044 4.215 4.170 0.000 0.000 0.296 185 I C 0.573 176.806 176.117 0.192 0.000 1.121 185 I CA -0.667 60.750 61.300 0.195 0.000 1.267 185 I CB 0.736 38.892 38.000 0.261 0.000 1.447 185 I HN 0.062 nan 8.210 nan 0.000 0.509 186 V N 6.603 126.568 119.914 0.086 0.000 2.529 186 V HA 0.033 4.153 4.120 0.000 0.000 0.292 186 V C 0.413 176.545 176.094 0.064 0.000 1.028 186 V CA 0.061 62.401 62.300 0.066 0.000 1.074 186 V CB 0.745 32.524 31.823 -0.074 0.000 0.958 186 V HN 0.697 nan 8.190 nan 0.000 0.481 187 E N 6.438 126.708 120.200 0.116 0.000 2.216 187 E HA 0.402 4.752 4.350 0.000 0.000 0.260 187 E C -2.277 174.355 176.600 0.054 0.000 0.880 187 E CA -1.608 54.837 56.400 0.075 0.000 0.765 187 E CB 2.479 32.241 29.700 0.103 0.000 1.174 187 E HN 0.400 nan 8.360 nan 0.000 0.417 188 P HA 0.077 nan 4.420 nan 0.000 0.197 188 P C -0.595 176.712 177.300 0.012 0.000 1.043 188 P CA 0.233 63.328 63.100 -0.009 0.000 0.815 188 P CB 0.271 31.949 31.700 -0.037 0.000 0.666 198 L N 0.932 122.242 121.223 0.144 0.000 2.141 198 L HA -0.045 4.295 4.340 0.000 0.000 0.209 198 L C 1.940 178.810 176.870 -0.001 0.000 1.094 198 L CA 1.729 56.522 54.840 -0.080 0.000 0.763 198 L CB -0.593 41.054 42.059 -0.687 0.000 0.908 198 L HN 0.523 nan 8.230 nan 0.000 0.437 199 E N -1.275 118.954 120.200 0.049 0.000 2.085 199 E HA -0.317 4.033 4.350 0.000 0.000 0.194 199 E C 2.038 178.750 176.600 0.186 0.000 0.994 199 E CA 1.519 57.974 56.400 0.092 0.000 0.801 199 E CB -0.670 29.084 29.700 0.091 0.000 0.743 199 E HN 0.585 nan 8.360 nan 0.000 0.453 200 H N 0.999 120.120 119.070 0.086 0.000 2.261 200 H HA -0.189 4.368 4.556 0.000 0.000 0.290 200 H C 2.460 177.850 175.328 0.103 0.000 1.081 200 H CA 2.036 58.151 56.048 0.113 0.000 1.196 200 H CB -0.845 28.969 29.762 0.087 0.000 1.350 200 H HN 0.316 nan 8.280 nan 0.000 0.498 201 C N 0.514 119.929 119.300 0.192 0.000 2.398 201 C HA -0.200 4.260 4.460 0.000 0.000 0.276 201 C C 2.838 177.865 174.990 0.062 0.000 1.222 201 C CA 1.963 61.035 59.018 0.089 0.000 1.746 201 C CB -1.244 26.547 27.740 0.085 0.000 2.039 201 C HN 0.775 nan 8.230 nan 0.000 0.470 202 Q N -1.456 118.391 119.800 0.080 0.000 2.096 202 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 202 Q C 2.160 178.237 176.000 0.128 0.000 0.982 202 Q CA 2.421 58.275 55.803 0.086 0.000 0.850 202 Q CB -0.603 28.182 28.738 0.077 0.000 0.901 202 Q HN 0.852 nan 8.270 nan 0.000 0.422 203 Y N 0.474 120.782 120.300 0.013 0.000 2.200 203 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 203 Y C 1.913 177.804 175.900 -0.015 0.000 1.137 203 Y CA 1.351 59.452 58.100 0.001 0.000 1.163 203 Y CB -0.525 37.931 38.460 -0.007 0.000 0.988 203 Y HN 0.006 nan 8.280 nan 0.000 0.518 204 V N -0.164 119.602 119.914 -0.246 0.000 2.233 204 V HA -0.352 3.768 4.120 0.000 0.000 0.247 204 V C 2.325 178.299 176.094 -0.201 0.000 1.050 204 V CA 2.595 64.694 62.300 -0.336 0.000 1.010 204 V CB -1.537 30.169 31.823 -0.196 0.000 0.637 204 V HN 0.432 nan 8.190 nan 0.000 0.444 205 T N -0.128 114.378 114.554 -0.081 0.000 2.624 205 T HA -0.308 4.042 4.350 0.000 0.000 0.268 205 T C 1.792 176.474 174.700 -0.028 0.000 1.041 205 T CA 2.183 64.265 62.100 -0.030 0.000 1.159 205 T CB -0.428 68.454 68.868 0.023 0.000 0.863 205 T HN 0.619 nan 8.240 nan 0.000 0.434 206 E N 0.610 120.805 120.200 -0.008 0.000 2.049 206 E HA -0.211 4.139 4.350 0.000 0.000 0.198 206 E C 2.336 178.926 176.600 -0.018 0.000 1.007 206 E CA 1.336 57.749 56.400 0.022 0.000 0.809 206 E CB -0.163 29.589 29.700 0.087 0.000 0.749 206 E HN 0.454 nan 8.360 nan 0.000 0.450 207 K N 0.806 121.140 120.400 -0.109 0.000 2.002 207 K HA -0.162 4.158 4.320 0.000 0.000 0.209 207 K C 2.165 178.714 176.600 -0.084 0.000 1.048 207 K CA 1.438 57.653 56.287 -0.119 0.000 0.930 207 K CB -0.082 32.260 32.500 -0.264 0.000 0.714 207 K HN -0.047 nan 8.250 nan 0.000 0.438 208 V N 1.990 121.842 119.914 -0.103 0.000 2.250 208 V HA -0.325 3.795 4.120 0.000 0.000 0.250 208 V C 2.461 178.518 176.094 -0.062 0.000 1.060 208 V CA 2.024 64.278 62.300 -0.077 0.000 1.030 208 V CB -0.554 31.226 31.823 -0.072 0.000 0.643 208 V HN 0.348 nan 8.190 nan 0.000 0.445 209 L N 0.012 121.210 121.223 -0.043 0.000 1.970 209 L HA -0.219 4.121 4.340 0.000 0.000 0.212 209 L C 2.637 179.524 176.870 0.028 0.000 1.071 209 L CA 1.985 56.814 54.840 -0.018 0.000 0.751 209 L CB -0.720 41.361 42.059 0.036 0.000 0.889 209 L HN 0.385 nan 8.230 nan 0.000 0.432 210 A N -0.833 122.017 122.820 0.051 0.000 2.178 210 A HA -0.062 4.258 4.320 0.000 0.000 0.218 210 A C 2.256 179.866 177.584 0.043 0.000 1.157 210 A CA 1.471 53.553 52.037 0.076 0.000 0.689 210 A CB -0.552 18.482 19.000 0.057 0.000 0.787 210 A HN 0.484 nan 8.150 nan 0.000 0.465 211 A N -1.018 121.802 122.820 -0.001 0.000 2.081 211 A HA 0.283 4.603 4.320 0.000 0.000 0.214 211 A C 2.013 179.575 177.584 -0.037 0.000 1.158 211 A CA 1.127 53.156 52.037 -0.014 0.000 0.724 211 A CB -0.251 18.732 19.000 -0.028 0.000 0.826 211 A HN 0.270 nan 8.150 nan 0.000 0.463 212 V N -1.595 118.261 119.914 -0.096 0.000 2.300 212 V HA -0.161 3.959 4.120 0.000 0.000 0.241 212 V C 2.156 178.116 176.094 -0.223 0.000 1.034 212 V CA 1.410 63.590 62.300 -0.199 0.000 1.021 212 V CB -1.060 30.544 31.823 -0.365 0.000 0.662 212 V HN 0.602 nan 8.190 nan 0.000 0.458 213 Y N 0.472 120.762 120.300 -0.016 0.000 2.483 213 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 213 Y C 2.429 178.329 175.900 -0.000 0.000 1.143 213 Y CA 1.021 59.111 58.100 -0.016 0.000 1.289 213 Y CB -0.271 38.173 38.460 -0.027 0.000 0.983 213 Y HN 0.106 nan 8.280 nan 0.000 0.556 214 K N 0.605 121.061 120.400 0.093 0.000 2.021 214 K HA -0.020 4.300 4.320 0.000 0.000 0.205 214 K C 2.264 178.891 176.600 0.046 0.000 1.047 214 K CA 1.195 57.521 56.287 0.064 0.000 0.943 214 K CB -0.578 31.945 32.500 0.039 0.000 0.725 214 K HN 0.202 nan 8.250 nan 0.000 0.439 215 A N 1.702 124.543 122.820 0.036 0.000 1.892 215 A HA -0.166 4.154 4.320 0.000 0.000 0.218 215 A C 2.502 180.169 177.584 0.138 0.000 1.188 215 A CA 1.713 53.796 52.037 0.076 0.000 0.631 215 A CB -0.817 18.231 19.000 0.079 0.000 0.822 215 A HN 0.318 nan 8.150 nan 0.000 0.447 216 L N -0.033 121.239 121.223 0.083 0.000 1.989 216 L HA -0.254 4.086 4.340 0.000 0.000 0.211 216 L C 2.654 179.599 176.870 0.124 0.000 1.071 216 L CA 1.739 56.634 54.840 0.092 0.000 0.749 216 L CB -0.590 41.496 42.059 0.045 0.000 0.890 216 L HN 0.565 nan 8.230 nan 0.000 0.431 217 N N -0.077 118.691 118.700 0.113 0.000 2.205 217 N HA -0.218 4.523 4.740 0.000 0.000 0.186 217 N C 1.296 176.857 175.510 0.084 0.000 1.015 217 N CA 1.701 54.815 53.050 0.105 0.000 0.862 217 N CB -0.099 38.440 38.487 0.087 0.000 0.986 217 N HN 0.369 nan 8.380 nan 0.000 0.429 218 D N -0.656 119.759 120.400 0.024 0.000 2.234 218 D HA -0.081 4.559 4.640 0.000 0.000 0.205 218 D C 1.076 177.297 176.300 -0.132 0.000 0.962 218 D CA 0.747 54.698 54.000 -0.082 0.000 0.855 218 D CB -0.371 40.325 40.800 -0.174 0.000 0.951 218 D HN 0.456 nan 8.370 nan 0.000 0.500 219 H N -0.377 118.719 119.070 0.043 0.000 2.533 219 H HA -0.001 4.555 4.556 0.000 0.000 0.271 219 H C 0.167 175.569 175.328 0.124 0.000 1.000 219 H CA 0.331 56.406 56.048 0.045 0.000 1.149 219 H CB 0.076 29.836 29.762 -0.003 0.000 1.375 219 H HN 0.214 nan 8.280 nan 0.000 0.582 220 H N -0.843 118.270 119.070 0.072 0.000 2.861 220 H HA -0.152 4.404 4.556 0.000 0.000 0.289 220 H C -0.369 175.007 175.328 0.080 0.000 1.176 220 H CA 0.275 56.359 56.048 0.061 0.000 1.146 220 H CB -2.115 27.675 29.762 0.045 0.000 1.330 220 H HN 0.012 nan 8.280 nan 0.000 0.379 221 V N 0.576 120.541 119.914 0.085 0.000 2.999 221 V HA -0.121 3.999 4.120 0.000 0.000 0.307 221 V C 0.899 176.994 176.094 0.003 0.000 1.084 221 V CA 0.802 63.116 62.300 0.023 0.000 1.155 221 V CB 0.266 32.095 31.823 0.009 0.000 0.975 221 V HN 0.446 nan 8.190 nan 0.000 0.490 222 Y N 4.536 124.763 120.300 -0.122 0.000 2.691 222 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 222 Y C 0.975 176.838 175.900 -0.062 0.000 1.148 222 Y CA -0.461 57.569 58.100 -0.118 0.000 1.430 222 Y CB -0.024 38.365 38.460 -0.119 0.000 1.303 222 Y HN 0.588 nan 8.280 nan 0.000 0.499 223 L N 1.982 123.074 121.223 -0.218 0.000 2.043 223 L HA -0.244 4.096 4.340 0.000 0.000 0.212 223 L C 1.864 178.569 176.870 -0.274 0.000 1.075 223 L CA 1.421 56.161 54.840 -0.166 0.000 0.752 223 L CB -0.396 41.584 42.059 -0.132 0.000 0.891 223 L HN 0.418 nan 8.230 nan 0.000 0.432 224 E N 0.618 120.466 120.200 -0.586 0.000 2.208 224 E HA -0.170 4.180 4.350 0.000 0.000 0.202 224 E C 1.315 177.790 176.600 -0.208 0.000 1.014 224 E CA 1.367 57.455 56.400 -0.520 0.000 0.819 224 E CB -0.334 28.829 29.700 -0.895 0.000 0.735 224 E HN 0.495 nan 8.360 nan 0.000 0.469 225 G N -0.400 108.368 108.800 -0.053 0.000 4.373 225 G HA2 0.455 4.415 3.960 0.000 0.000 0.337 225 G HA3 0.455 4.415 3.960 0.000 0.000 0.337 225 G C -0.575 174.373 174.900 0.080 0.000 1.442 225 G CA -0.237 44.965 45.100 0.171 0.000 1.150 225 G HN -0.019 nan 8.290 nan 0.000 0.517 226 T N 0.061 114.618 114.554 0.005 0.000 2.718 226 T HA 0.596 4.946 4.350 0.000 0.000 0.306 226 T C -1.040 173.646 174.700 -0.022 0.000 1.485 226 T CA -0.432 61.666 62.100 -0.003 0.000 0.997 226 T CB 1.603 70.472 68.868 0.001 0.000 1.504 226 T HN 0.195 nan 8.240 nan 0.000 0.497 227 L N 0.708 121.923 121.223 -0.014 0.000 2.510 227 L HA 0.814 5.154 4.340 0.000 0.000 0.252 227 L C -1.855 175.003 176.870 -0.020 0.000 1.091 227 L CA -1.168 53.648 54.840 -0.040 0.000 0.888 227 L CB 2.233 44.250 42.059 -0.070 0.000 1.507 227 L HN 0.476 nan 8.230 nan 0.000 0.407 228 L N 1.466 122.648 121.223 -0.068 0.000 2.438 228 L HA 0.445 4.785 4.340 0.000 0.000 0.270 228 L C -1.007 175.789 176.870 -0.124 0.000 0.972 228 L CA -0.255 54.540 54.840 -0.075 0.000 0.831 228 L CB 1.632 43.634 42.059 -0.096 0.000 1.273 228 L HN 0.482 nan 8.230 nan 0.000 0.405 229 K N 7.034 127.396 120.400 -0.063 0.000 2.499 229 K HA 0.536 4.856 4.320 0.000 0.000 0.215 229 K C -2.679 173.900 176.600 -0.034 0.000 1.041 229 K CA -1.570 54.694 56.287 -0.040 0.000 1.031 229 K CB 0.860 33.387 32.500 0.045 0.000 1.479 229 K HN 0.451 nan 8.250 nan 0.000 0.518 230 P HA 0.199 nan 4.420 nan 0.000 0.285 230 P C -1.259 176.122 177.300 0.135 0.000 1.285 230 P CA -0.712 62.373 63.100 -0.025 0.000 0.854 230 P CB 1.061 32.696 31.700 -0.108 0.000 1.180 231 N N -0.072 118.729 118.700 0.169 0.000 2.408 231 N HA 0.315 5.055 4.740 0.000 0.000 0.260 231 N C 0.627 176.340 175.510 0.339 0.000 1.242 231 N CA -0.599 52.579 53.050 0.212 0.000 0.959 231 N CB 0.208 38.767 38.487 0.120 0.000 1.201 231 N HN 0.298 nan 8.380 nan 0.000 0.511 232 M N -0.364 119.380 119.600 0.240 0.000 1.898 232 M HA 0.304 4.784 4.480 0.000 0.000 0.191 232 M C -0.469 175.879 176.300 0.081 0.000 1.181 232 M CA -0.780 54.577 55.300 0.096 0.000 0.990 232 M CB 0.544 33.062 32.600 -0.136 0.000 1.143 232 M HN 0.231 nan 8.290 nan 0.000 0.540 233 V N 0.854 120.774 119.914 0.011 0.000 2.357 233 V HA 0.424 4.544 4.120 0.000 0.000 0.281 233 V C -0.233 175.852 176.094 -0.016 0.000 1.015 233 V CA -0.310 62.000 62.300 0.017 0.000 0.827 233 V CB 0.986 32.820 31.823 0.019 0.000 1.018 233 V HN 1.011 nan 8.190 nan 0.000 0.432 244 T N -1.186 113.469 114.554 0.169 0.000 2.903 244 T HA 0.186 4.536 4.350 0.000 0.000 0.314 244 T C -2.165 172.578 174.700 0.071 0.000 1.078 244 T CA -0.988 61.165 62.100 0.088 0.000 1.114 244 T CB 1.071 69.979 68.868 0.066 0.000 0.987 244 T HN 0.348 nan 8.240 nan 0.000 0.548 245 P HA -0.113 nan 4.420 nan 0.000 0.216 245 P C 1.261 178.564 177.300 0.005 0.000 1.153 245 P CA 1.183 64.291 63.100 0.014 0.000 0.858 245 P CB 0.029 31.735 31.700 0.009 0.000 0.789 246 E N -0.514 119.695 120.200 0.015 0.000 2.153 246 E HA -0.179 4.171 4.350 0.000 0.000 0.194 246 E C 2.074 178.675 176.600 0.001 0.000 0.988 246 E CA 1.183 57.588 56.400 0.009 0.000 0.811 246 E CB -0.938 28.771 29.700 0.016 0.000 0.746 246 E HN 0.447 nan 8.360 nan 0.000 0.466 247 Q N 0.057 119.863 119.800 0.010 0.000 2.083 247 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 247 Q C 2.250 178.213 176.000 -0.060 0.000 0.969 247 Q CA 1.283 57.077 55.803 -0.015 0.000 0.838 247 Q CB -0.020 28.734 28.738 0.026 0.000 0.900 247 Q HN 0.166 nan 8.270 nan 0.000 0.436 248 V N 1.282 121.174 119.914 -0.037 0.000 2.261 248 V HA -0.273 3.847 4.120 0.000 0.000 0.246 248 V C 2.343 178.394 176.094 -0.070 0.000 1.047 248 V CA 1.910 64.173 62.300 -0.062 0.000 1.015 248 V CB -1.103 30.700 31.823 -0.033 0.000 0.642 248 V HN 0.390 nan 8.190 nan 0.000 0.446 249 A N -0.495 122.290 122.820 -0.059 0.000 1.940 249 A HA -0.280 4.040 4.320 0.000 0.000 0.219 249 A C 2.167 179.740 177.584 -0.019 0.000 1.176 249 A CA 2.493 54.498 52.037 -0.054 0.000 0.631 249 A CB -0.562 18.419 19.000 -0.032 0.000 0.814 249 A HN 0.476 nan 8.150 nan 0.000 0.446 250 M N 0.364 119.952 119.600 -0.020 0.000 2.066 250 M HA -0.042 4.438 4.480 0.000 0.000 0.259 250 M C 2.228 178.527 176.300 -0.002 0.000 1.074 250 M CA 2.038 57.330 55.300 -0.012 0.000 1.114 250 M CB -0.924 31.665 32.600 -0.018 0.000 1.306 250 M HN 0.357 nan 8.290 nan 0.000 0.411 251 A N -1.189 121.618 122.820 -0.023 0.000 1.908 251 A HA -0.169 4.152 4.320 0.000 0.000 0.218 251 A C 2.194 179.801 177.584 0.038 0.000 1.181 251 A CA 2.434 54.467 52.037 -0.006 0.000 0.627 251 A CB -1.510 17.454 19.000 -0.060 0.000 0.818 251 A HN 0.628 nan 8.150 nan 0.000 0.445 252 T N -0.315 114.254 114.554 0.025 0.000 2.622 252 T HA -0.151 4.199 4.350 0.000 0.000 0.266 252 T C 1.887 176.679 174.700 0.153 0.000 1.047 252 T CA 1.827 63.971 62.100 0.072 0.000 1.159 252 T CB -0.571 68.286 68.868 -0.019 0.000 0.863 252 T HN 0.155 nan 8.240 nan 0.000 0.422 253 V N 1.269 121.269 119.914 0.143 0.000 2.358 253 V HA -0.182 3.938 4.120 0.000 0.000 0.246 253 V C 2.776 179.000 176.094 0.216 0.000 1.047 253 V CA 1.921 64.349 62.300 0.213 0.000 1.035 253 V CB -1.239 30.677 31.823 0.156 0.000 0.658 253 V HN 0.539 nan 8.190 nan 0.000 0.452 254 T N 0.580 115.212 114.554 0.130 0.000 2.536 254 T HA -0.340 4.010 4.350 0.000 0.000 0.263 254 T C 2.028 176.951 174.700 0.372 0.000 1.115 254 T CA 2.407 64.620 62.100 0.188 0.000 1.180 254 T CB -0.628 68.309 68.868 0.114 0.000 0.864 254 T HN 0.609 nan 8.240 nan 0.000 0.419 255 A N 1.131 124.085 122.820 0.224 0.000 1.852 255 A HA -0.124 4.196 4.320 0.000 0.000 0.217 255 A C 2.365 180.065 177.584 0.194 0.000 1.215 255 A CA 1.990 54.136 52.037 0.182 0.000 0.641 255 A CB -1.271 17.806 19.000 0.128 0.000 0.838 255 A HN 0.517 nan 8.150 nan 0.000 0.450 256 L N -0.304 121.023 121.223 0.174 0.000 2.103 256 L HA -0.300 4.040 4.340 0.000 0.000 0.215 256 L C 2.654 179.669 176.870 0.242 0.000 1.080 256 L CA 1.868 56.760 54.840 0.087 0.000 0.764 256 L CB -0.750 41.295 42.059 -0.024 0.000 0.890 256 L HN 0.842 nan 8.230 nan 0.000 0.435 257 H N 0.767 120.022 119.070 0.309 0.000 2.555 257 H HA -0.027 4.529 4.556 0.000 0.000 0.269 257 H C 1.619 177.089 175.328 0.235 0.000 0.988 257 H CA 0.835 57.137 56.048 0.422 0.000 1.178 257 H CB 0.044 30.001 29.762 0.325 0.000 1.373 257 H HN 0.516 nan 8.280 nan 0.000 0.588 258 R N 0.249 120.684 120.500 -0.108 0.000 2.476 258 R HA 0.164 4.504 4.340 0.000 0.000 0.276 258 R C 1.065 177.355 176.300 -0.017 0.000 0.941 258 R CA 0.657 56.654 56.100 -0.172 0.000 1.088 258 R CB 0.080 30.268 30.300 -0.185 0.000 1.216 258 R HN 0.286 nan 8.270 nan 0.000 0.533 259 T N -1.690 112.890 114.554 0.042 0.000 3.111 259 T HA 0.207 4.557 4.350 0.000 0.000 0.236 259 T C 0.821 175.556 174.700 0.059 0.000 0.984 259 T CA -0.010 62.131 62.100 0.069 0.000 1.195 259 T CB -0.160 68.758 68.868 0.084 0.000 0.929 259 T HN -0.070 nan 8.240 nan 0.000 0.431 260 V N 4.824 124.731 119.914 -0.012 0.000 2.488 260 V HA 0.359 4.479 4.120 0.000 0.000 0.277 260 V C -2.444 173.619 176.094 -0.051 0.000 1.046 260 V CA -1.840 60.305 62.300 -0.258 0.000 0.986 260 V CB 0.743 32.253 31.823 -0.522 0.000 0.989 260 V HN 0.333 nan 8.190 nan 0.000 0.475 261 P HA 0.182 nan 4.420 nan 0.000 0.271 261 P C 0.297 177.704 177.300 0.178 0.000 1.216 261 P CA -0.221 62.852 63.100 -0.045 0.000 0.771 261 P CB 0.850 32.428 31.700 -0.204 0.000 0.864 262 A N 3.302 126.183 122.820 0.102 0.000 2.263 262 A HA 0.109 4.429 4.320 0.000 0.000 0.205 262 A C 1.532 179.108 177.584 -0.013 0.000 1.226 262 A CA 1.259 53.278 52.037 -0.030 0.000 0.810 262 A CB -1.142 17.762 19.000 -0.161 0.000 0.784 262 A HN 0.538 nan 8.150 nan 0.000 0.486 263 A N -1.135 121.682 122.820 -0.005 0.000 2.390 263 A HA 0.483 4.803 4.320 0.000 0.000 0.232 263 A C 0.391 177.930 177.584 -0.076 0.000 1.233 263 A CA 0.054 52.048 52.037 -0.070 0.000 0.907 263 A CB 0.261 19.192 19.000 -0.116 0.000 0.967 263 A HN 0.221 nan 8.150 nan 0.000 0.512 264 V N 2.753 122.672 119.914 0.008 0.000 2.348 264 V HA 0.180 4.300 4.120 0.000 0.000 0.270 264 V C -1.074 175.061 176.094 0.068 0.000 1.037 264 V CA -1.256 61.028 62.300 -0.027 0.000 0.872 264 V CB 1.530 33.265 31.823 -0.146 0.000 1.002 264 V HN 0.343 nan 8.190 nan 0.000 0.464 265 P HA -0.061 nan 4.420 nan 0.000 0.217 265 P C 0.600 177.921 177.300 0.036 0.000 1.148 265 P CA 1.224 64.331 63.100 0.011 0.000 0.828 265 P CB 0.524 32.205 31.700 -0.031 0.000 0.783 266 G N -1.034 107.769 108.800 0.005 0.000 2.673 266 G HA2 0.594 4.554 3.960 0.000 0.000 0.292 266 G HA3 0.594 4.554 3.960 0.000 0.000 0.292 266 G C -1.923 172.911 174.900 -0.110 0.000 1.450 266 G CA -0.538 44.550 45.100 -0.020 0.000 0.837 266 G HN -0.002 nan 8.290 nan 0.000 0.505 267 I N 0.568 121.045 120.570 -0.155 0.000 2.468 267 I HA 0.290 4.460 4.170 0.000 0.000 0.284 267 I C -0.699 175.210 176.117 -0.346 0.000 1.038 267 I CA -0.543 60.560 61.300 -0.328 0.000 1.083 267 I CB 2.014 39.708 38.000 -0.510 0.000 1.223 267 I HN 0.380 nan 8.210 nan 0.000 0.443 268 C N 6.362 125.478 119.300 -0.307 0.000 2.281 268 C HA 0.512 4.972 4.460 0.000 0.000 0.323 268 C C 0.344 175.240 174.990 -0.156 0.000 1.270 268 C CA -0.703 58.190 59.018 -0.209 0.000 1.559 268 C CB -0.492 27.143 27.740 -0.175 0.000 2.239 268 C HN 0.481 nan 8.230 nan 0.000 0.488 269 F N 2.863 122.883 119.950 0.118 0.000 2.426 269 F HA 0.544 5.071 4.527 0.000 0.000 0.309 269 F C 0.500 176.519 175.800 0.365 0.000 1.246 269 F CA -0.553 57.574 58.000 0.211 0.000 1.229 269 F CB 0.515 39.666 39.000 0.252 0.000 1.255 269 F HN 0.423 nan 8.300 nan 0.000 0.558 270 L N -1.323 120.232 121.223 0.554 0.000 2.410 270 L HA 0.509 4.849 4.340 0.000 0.000 0.270 270 L C 0.722 177.686 176.870 0.156 0.000 0.983 270 L CA -0.623 54.481 54.840 0.439 0.000 0.822 270 L CB 1.380 43.595 42.059 0.260 0.000 1.285 270 L HN 0.597 nan 8.230 nan 0.000 0.409 271 S N 2.778 118.355 115.700 -0.204 0.000 2.380 271 S HA -0.122 4.348 4.470 0.000 0.000 0.229 271 S C 1.383 175.885 174.600 -0.164 0.000 1.043 271 S CA 0.973 58.883 58.200 -0.484 0.000 1.038 271 S CB -1.561 61.319 63.200 -0.533 0.000 0.872 271 S HN 2.315 nan 8.310 nan 0.000 0.456 272 G N 1.288 110.058 108.800 -0.049 0.000 2.290 272 G HA2 0.206 4.166 3.960 0.000 0.000 0.270 272 G HA3 0.206 4.166 3.960 0.000 0.000 0.270 272 G C 0.972 175.853 174.900 -0.032 0.000 0.891 272 G CA 0.476 45.569 45.100 -0.012 0.000 1.321 272 G HN 1.937 nan 8.290 nan 0.000 0.425 273 G N -0.343 108.434 108.800 -0.038 0.000 2.221 273 G HA2 -0.221 3.739 3.960 0.000 0.000 0.265 273 G HA3 -0.221 3.739 3.960 0.000 0.000 0.265 273 G C 0.348 175.216 174.900 -0.053 0.000 1.041 273 G CA 0.890 45.968 45.100 -0.036 0.000 0.807 273 G HN 1.043 nan 8.290 nan 0.000 0.502 274 M N 1.119 120.665 119.600 -0.091 0.000 2.404 274 M HA 0.408 4.888 4.480 0.000 0.000 0.338 274 M C 0.967 177.207 176.300 -0.101 0.000 1.150 274 M CA -0.538 54.698 55.300 -0.105 0.000 1.016 274 M CB 1.838 34.339 32.600 -0.164 0.000 1.672 274 M HN 0.431 nan 8.290 nan 0.000 0.448 275 S N 1.260 116.916 115.700 -0.074 0.000 2.549 275 S HA 0.047 4.517 4.470 0.000 0.000 0.286 275 S C 0.752 175.304 174.600 -0.080 0.000 1.314 275 S CA -0.405 57.761 58.200 -0.056 0.000 1.062 275 S CB 0.497 63.674 63.200 -0.038 0.000 0.865 275 S HN 0.784 nan 8.310 nan 0.000 0.498 276 E N 1.231 121.396 120.200 -0.059 0.000 2.197 276 E HA -0.314 4.036 4.350 0.000 0.000 0.205 276 E C 1.757 178.302 176.600 -0.091 0.000 1.029 276 E CA 1.834 58.197 56.400 -0.063 0.000 0.828 276 E CB -0.155 29.542 29.700 -0.005 0.000 0.737 276 E HN 0.881 nan 8.360 nan 0.000 0.464 277 E N 1.231 121.388 120.200 -0.073 0.000 2.051 277 E HA -0.184 4.166 4.350 0.000 0.000 0.192 277 E C 1.615 178.136 176.600 -0.131 0.000 0.991 277 E CA 1.539 57.881 56.400 -0.097 0.000 0.799 277 E CB -0.097 29.584 29.700 -0.032 0.000 0.748 277 E HN 0.160 nan 8.360 nan 0.000 0.449 278 D N -0.076 120.265 120.400 -0.097 0.000 2.178 278 D HA -0.142 4.498 4.640 0.000 0.000 0.201 278 D C 1.721 177.947 176.300 -0.123 0.000 0.980 278 D CA 1.304 55.248 54.000 -0.093 0.000 0.842 278 D CB -0.242 40.515 40.800 -0.071 0.000 0.948 278 D HN 0.331 nan 8.370 nan 0.000 0.472 279 A N 0.562 123.283 122.820 -0.165 0.000 1.902 279 A HA -0.161 4.159 4.320 0.000 0.000 0.217 279 A C 2.392 179.950 177.584 -0.043 0.000 1.181 279 A CA 1.945 53.854 52.037 -0.213 0.000 0.623 279 A CB -0.772 17.955 19.000 -0.456 0.000 0.818 279 A HN 0.184 nan 8.150 nan 0.000 0.443 280 T N 0.646 115.121 114.554 -0.130 0.000 2.639 280 T HA -0.077 4.273 4.350 0.000 0.000 0.261 280 T C 1.871 176.434 174.700 -0.230 0.000 1.053 280 T CA 1.510 63.465 62.100 -0.240 0.000 1.158 280 T CB -0.561 67.919 68.868 -0.645 0.000 0.863 280 T HN 0.360 nan 8.240 nan 0.000 0.413 281 L N 1.342 122.404 121.223 -0.267 0.000 1.997 281 L HA -0.222 4.119 4.340 0.000 0.000 0.216 281 L C 2.585 179.419 176.870 -0.061 0.000 1.074 281 L CA 1.362 56.127 54.840 -0.125 0.000 0.763 281 L CB -0.888 41.127 42.059 -0.074 0.000 0.890 281 L HN 0.188 nan 8.230 nan 0.000 0.434 282 N N -0.218 118.440 118.700 -0.069 0.000 2.149 282 N HA -0.180 4.560 4.740 0.000 0.000 0.188 282 N C 1.636 177.102 175.510 -0.074 0.000 1.019 282 N CA 1.148 54.154 53.050 -0.074 0.000 0.857 282 N CB -0.391 38.038 38.487 -0.097 0.000 0.997 282 N HN 0.158 nan 8.380 nan 0.000 0.426 283 L N 1.304 122.517 121.223 -0.017 0.000 1.988 283 L HA -0.035 4.305 4.340 0.000 0.000 0.207 283 L C 1.811 178.709 176.870 0.048 0.000 1.071 283 L CA 1.699 56.566 54.840 0.045 0.000 0.744 283 L CB -1.587 40.567 42.059 0.159 0.000 0.893 283 L HN 0.100 nan 8.230 nan 0.000 0.433 284 N N -0.127 118.595 118.700 0.036 0.000 2.060 284 N HA -0.236 4.505 4.740 0.000 0.000 0.195 284 N C 1.783 177.327 175.510 0.056 0.000 1.028 284 N CA 2.163 55.252 53.050 0.066 0.000 0.861 284 N CB -0.370 38.171 38.487 0.090 0.000 1.029 284 N HN 0.549 nan 8.380 nan 0.000 0.428 285 A N 0.932 123.770 122.820 0.029 0.000 1.842 285 A HA -0.190 4.130 4.320 0.000 0.000 0.217 285 A C 2.288 179.886 177.584 0.024 0.000 1.206 285 A CA 1.995 54.045 52.037 0.021 0.000 0.630 285 A CB -1.276 17.724 19.000 -0.000 0.000 0.839 285 A HN 0.427 nan 8.150 nan 0.000 0.447 286 I N -0.110 120.462 120.570 0.003 0.000 2.285 286 I HA -0.381 3.789 4.170 0.000 0.000 0.253 286 I C 1.919 178.091 176.117 0.091 0.000 1.104 286 I CA 2.064 63.382 61.300 0.029 0.000 1.372 286 I CB -0.646 37.342 38.000 -0.020 0.000 1.057 286 I HN 0.473 nan 8.210 nan 0.000 0.431 287 N N -0.147 118.610 118.700 0.094 0.000 2.467 287 N HA 0.060 4.800 4.740 0.000 0.000 0.184 287 N C 1.554 177.103 175.510 0.066 0.000 1.106 287 N CA 0.267 53.377 53.050 0.100 0.000 0.892 287 N CB 0.290 38.840 38.487 0.106 0.000 0.969 287 N HN 0.330 nan 8.380 nan 0.000 0.454 288 L N -0.635 120.619 121.223 0.052 0.000 2.470 288 L HA 0.198 4.538 4.340 0.000 0.000 0.219 288 L C 0.558 177.441 176.870 0.023 0.000 1.071 288 L CA -0.339 54.522 54.840 0.035 0.000 0.850 288 L CB 0.274 42.353 42.059 0.035 0.000 1.040 288 L HN 0.165 nan 8.230 nan 0.000 0.475 289 C N 4.625 123.940 119.300 0.026 0.000 2.255 289 C HA 0.002 4.462 4.460 0.000 0.000 0.401 289 C C -1.177 173.811 174.990 -0.004 0.000 1.529 289 C CA -1.314 57.711 59.018 0.012 0.000 1.418 289 C CB -0.461 27.290 27.740 0.019 0.000 2.522 289 C HN 0.158 nan 8.230 nan 0.000 0.616 290 P HA 0.167 nan 4.420 nan 0.000 0.240 290 P C -0.615 176.654 177.300 -0.051 0.000 1.594 290 P CA 0.517 63.602 63.100 -0.024 0.000 1.184 290 P CB -0.245 31.445 31.700 -0.016 0.000 1.915 291 L N 3.350 124.530 121.223 -0.071 0.000 2.612 291 L HA 0.459 4.800 4.340 0.000 0.000 0.256 291 L C -2.526 174.265 176.870 -0.131 0.000 0.949 291 L CA -2.098 52.657 54.840 -0.141 0.000 0.867 291 L CB 2.179 44.096 42.059 -0.236 0.000 1.417 291 L HN -0.109 nan 8.230 nan 0.000 0.414 292 P HA 0.080 nan 4.420 nan 0.000 0.263 292 P C -1.046 176.149 177.300 -0.176 0.000 1.168 292 P CA 0.434 63.473 63.100 -0.102 0.000 0.759 292 P CB 0.224 31.936 31.700 0.020 0.000 0.782 293 K N 3.743 123.953 120.400 -0.316 0.000 3.320 293 K HA 0.136 4.456 4.320 0.000 0.000 0.194 293 K C -1.668 174.408 176.600 -0.872 0.000 1.085 293 K CA -0.805 55.150 56.287 -0.553 0.000 0.901 293 K CB 0.920 33.342 32.500 -0.130 0.000 0.765 293 K HN 0.368 nan 8.250 nan 0.000 0.480 294 P HA -0.197 nan 4.420 nan 0.000 0.224 294 P C -0.612 176.241 177.300 -0.746 0.000 1.138 294 P CA 1.227 63.800 63.100 -0.878 0.000 0.780 294 P CB -0.003 31.219 31.700 -0.797 0.000 0.755 295 W N -0.992 120.290 121.300 -0.029 0.000 2.864 295 W HA 0.445 5.105 4.660 0.000 0.000 0.343 295 W C -0.056 176.444 176.519 -0.032 0.000 1.109 295 W CA -1.447 55.870 57.345 -0.048 0.000 1.192 295 W CB 0.585 30.000 29.460 -0.075 0.000 1.426 295 W HN -0.435 nan 8.180 nan 0.000 0.529 296 K N 2.451 122.989 120.400 0.230 0.000 2.484 296 K HA 0.117 4.437 4.320 0.000 0.000 0.280 296 K C -0.244 176.461 176.600 0.175 0.000 1.013 296 K CA 0.064 56.436 56.287 0.141 0.000 1.029 296 K CB 0.716 33.242 32.500 0.043 0.000 0.902 296 K HN 0.457 nan 8.250 nan 0.000 0.481 297 L N 2.730 124.074 121.223 0.202 0.000 2.494 297 L HA 0.114 4.454 4.340 0.000 0.000 0.251 297 L C 0.880 177.884 176.870 0.224 0.000 1.119 297 L CA -0.211 54.779 54.840 0.251 0.000 1.026 297 L CB 0.884 43.178 42.059 0.393 0.000 1.370 297 L HN 0.574 nan 8.230 nan 0.000 0.426 298 S N 1.559 117.312 115.700 0.088 0.000 2.495 298 S HA 0.683 5.154 4.470 0.000 0.000 0.273 298 S C -0.325 174.337 174.600 0.103 0.000 1.156 298 S CA -0.393 57.818 58.200 0.018 0.000 1.032 298 S CB 0.777 63.824 63.200 -0.254 0.000 1.160 298 S HN 0.279 nan 8.310 nan 0.000 0.489 299 F N -1.119 118.745 119.950 -0.142 0.000 2.640 299 F HA 0.814 5.341 4.527 0.000 0.000 0.324 299 F C -0.058 175.614 175.800 -0.213 0.000 1.077 299 F CA -0.865 56.924 58.000 -0.351 0.000 0.965 299 F CB 1.629 39.919 39.000 -1.183 0.000 1.351 299 F HN 0.350 nan 8.300 nan 0.000 0.487 300 S N 0.395 116.184 115.700 0.147 0.000 2.646 300 S HA 0.346 4.816 4.470 0.000 0.000 0.217 300 S C -1.281 173.607 174.600 0.479 0.000 0.836 300 S CA -0.442 57.895 58.200 0.228 0.000 1.094 300 S CB -0.738 62.557 63.200 0.160 0.000 1.557 300 S HN 0.626 nan 8.310 nan 0.000 0.449 301 Y N -0.232 120.304 120.300 0.395 0.000 2.314 301 Y HA 0.479 5.029 4.550 0.000 0.000 0.334 301 Y C 1.674 177.711 175.900 0.229 0.000 1.266 301 Y CA -0.212 58.041 58.100 0.254 0.000 1.391 301 Y CB 0.972 39.537 38.460 0.176 0.000 1.306 301 Y HN 0.446 nan 8.280 nan 0.000 0.558 302 G N 0.826 109.826 108.800 0.334 0.000 2.619 302 G HA2 -0.020 3.940 3.960 0.000 0.000 0.201 302 G HA3 -0.020 3.940 3.960 0.000 0.000 0.201 302 G C 1.031 176.049 174.900 0.195 0.000 1.188 302 G CA -0.353 44.895 45.100 0.246 0.000 0.663 302 G HN 0.472 nan 8.290 nan 0.000 0.757 303 R N 1.759 122.337 120.500 0.129 0.000 2.115 303 R HA 0.270 4.610 4.340 0.000 0.000 0.230 303 R C 2.385 178.737 176.300 0.086 0.000 1.111 303 R CA 1.378 57.529 56.100 0.086 0.000 0.976 303 R CB -0.778 29.542 30.300 0.034 0.000 0.870 303 R HN 0.318 nan 8.270 nan 0.000 0.445 304 A N 0.233 123.098 122.820 0.075 0.000 2.209 304 A HA 0.118 4.438 4.320 0.000 0.000 0.212 304 A C 1.721 179.397 177.584 0.152 0.000 1.158 304 A CA 0.777 52.847 52.037 0.056 0.000 0.742 304 A CB -0.217 18.728 19.000 -0.092 0.000 0.790 304 A HN 0.261 nan 8.150 nan 0.000 0.472 305 L N -2.601 118.758 121.223 0.226 0.000 2.653 305 L HA 0.073 4.413 4.340 0.000 0.000 0.230 305 L C 2.309 179.386 176.870 0.344 0.000 1.055 305 L CA 0.331 55.349 54.840 0.297 0.000 0.880 305 L CB -0.073 42.223 42.059 0.395 0.000 1.195 305 L HN 0.308 nan 8.230 nan 0.000 0.492 306 Q N 0.122 120.084 119.800 0.270 0.000 2.376 306 Q HA 0.110 4.450 4.340 0.000 0.000 0.206 306 Q C 2.174 178.309 176.000 0.225 0.000 0.921 306 Q CA 0.664 56.629 55.803 0.270 0.000 0.911 306 Q CB 0.266 29.162 28.738 0.264 0.000 1.032 306 Q HN 0.453 nan 8.270 nan 0.000 0.510 307 A N 1.910 124.824 122.820 0.157 0.000 1.885 307 A HA -0.326 3.994 4.320 0.000 0.000 0.215 307 A C 2.312 179.964 177.584 0.114 0.000 1.255 307 A CA 2.546 54.644 52.037 0.103 0.000 0.692 307 A CB -1.221 17.824 19.000 0.075 0.000 0.842 307 A HN 0.465 nan 8.150 nan 0.000 0.465 308 S N 0.436 116.210 115.700 0.123 0.000 2.370 308 S HA -0.076 4.394 4.470 0.000 0.000 0.226 308 S C 2.132 176.835 174.600 0.171 0.000 1.033 308 S CA 1.831 60.105 58.200 0.125 0.000 1.011 308 S CB -1.028 62.241 63.200 0.115 0.000 0.852 308 S HN 1.119 nan 8.310 nan 0.000 0.457 309 A N 2.340 125.299 122.820 0.231 0.000 1.865 309 A HA -0.016 4.304 4.320 0.000 0.000 0.217 309 A C 2.261 180.060 177.584 0.357 0.000 1.191 309 A CA 1.679 53.896 52.037 0.300 0.000 0.623 309 A CB -1.057 18.151 19.000 0.347 0.000 0.826 309 A HN 0.499 nan 8.150 nan 0.000 0.444 310 L N -0.394 121.020 121.223 0.318 0.000 1.971 310 L HA -0.189 4.151 4.340 0.000 0.000 0.215 310 L C 2.762 179.693 176.870 0.101 0.000 1.072 310 L CA 2.424 57.262 54.840 -0.003 0.000 0.758 310 L CB -0.505 41.400 42.059 -0.257 0.000 0.889 310 L HN 0.376 nan 8.230 nan 0.000 0.433 311 A N -0.278 122.594 122.820 0.085 0.000 1.908 311 A HA -0.183 4.137 4.320 0.000 0.000 0.218 311 A C 2.361 180.015 177.584 0.115 0.000 1.181 311 A CA 1.779 53.859 52.037 0.072 0.000 0.627 311 A CB -1.291 17.741 19.000 0.053 0.000 0.818 311 A HN 0.635 nan 8.150 nan 0.000 0.445 312 A N -2.812 120.106 122.820 0.163 0.000 2.259 312 A HA -0.020 4.300 4.320 0.000 0.000 0.212 312 A C 1.630 179.365 177.584 0.251 0.000 1.178 312 A CA 1.442 53.583 52.037 0.175 0.000 0.734 312 A CB -0.565 18.542 19.000 0.179 0.000 0.774 312 A HN 0.880 nan 8.150 nan 0.000 0.481 313 W N -0.815 120.521 121.300 0.061 0.000 3.103 313 W HA 0.334 4.994 4.660 0.000 0.000 0.258 313 W C 1.486 178.010 176.519 0.008 0.000 1.001 313 W CA 1.117 58.502 57.345 0.066 0.000 1.940 313 W CB -0.351 29.189 29.460 0.133 0.000 1.116 313 W HN 0.577 nan 8.180 nan 0.000 0.600 314 G N 0.871 109.663 108.800 -0.014 0.000 2.296 314 G HA2 -0.000 3.960 3.960 0.000 0.000 0.282 314 G HA3 -0.000 3.960 3.960 0.000 0.000 0.282 314 G C 1.158 175.650 174.900 -0.680 0.000 1.014 314 G CA 1.472 46.414 45.100 -0.264 0.000 0.812 314 G HN 1.634 nan 8.290 nan 0.000 0.508 315 G N -0.976 106.815 108.800 -1.681 0.000 2.399 315 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 315 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 315 G C 0.511 174.578 174.900 -1.388 0.000 1.096 315 G CA 0.489 44.509 45.100 -1.800 0.000 0.650 315 G HN 1.158 nan 8.290 nan 0.000 0.512 316 K N 1.977 121.860 120.400 -0.862 0.000 2.253 316 K HA 0.419 4.739 4.320 0.000 0.000 0.273 316 K C 1.602 178.134 176.600 -0.113 0.000 1.118 316 K CA 0.225 56.296 56.287 -0.360 0.000 1.100 316 K CB 0.705 33.100 32.500 -0.175 0.000 0.932 316 K HN 0.548 nan 8.250 nan 0.000 0.433 317 A N 3.098 125.978 122.820 0.101 0.000 2.067 317 A HA -0.143 4.177 4.320 0.000 0.000 0.219 317 A C 2.177 179.904 177.584 0.239 0.000 1.158 317 A CA 1.630 53.901 52.037 0.390 0.000 0.661 317 A CB -0.253 18.923 19.000 0.293 0.000 0.801 317 A HN 0.761 nan 8.150 nan 0.000 0.452 318 A N 0.216 123.114 122.820 0.131 0.000 2.067 318 A HA -0.103 4.217 4.320 0.000 0.000 0.219 318 A C 1.342 178.999 177.584 0.122 0.000 1.158 318 A CA 1.362 53.458 52.037 0.098 0.000 0.661 318 A CB -0.498 18.533 19.000 0.052 0.000 0.801 318 A HN 0.499 nan 8.150 nan 0.000 0.452 319 N N -0.084 118.717 118.700 0.168 0.000 2.416 319 N HA 0.042 4.782 4.740 0.000 0.000 0.215 319 N C 1.106 176.770 175.510 0.256 0.000 1.208 319 N CA 0.281 53.450 53.050 0.199 0.000 0.834 319 N CB -0.130 38.479 38.487 0.204 0.000 1.072 319 N HN 0.615 nan 8.380 nan 0.000 0.472 320 K N 1.224 121.751 120.400 0.211 0.000 1.988 320 K HA -0.248 4.072 4.320 0.000 0.000 0.221 320 K C 1.184 177.858 176.600 0.123 0.000 1.053 320 K CA 1.643 58.022 56.287 0.154 0.000 0.959 320 K CB 0.036 32.597 32.500 0.101 0.000 0.728 320 K HN 0.267 nan 8.250 nan 0.000 0.447 321 E N -0.094 120.168 120.200 0.102 0.000 2.048 321 E HA -0.281 4.069 4.350 0.000 0.000 0.202 321 E C 2.056 178.722 176.600 0.110 0.000 1.021 321 E CA 1.325 57.779 56.400 0.090 0.000 0.825 321 E CB -0.328 29.416 29.700 0.073 0.000 0.756 321 E HN 0.504 nan 8.360 nan 0.000 0.454 322 A N 1.039 123.933 122.820 0.122 0.000 1.881 322 A HA -0.305 4.015 4.320 0.000 0.000 0.219 322 A C 2.463 180.147 177.584 0.166 0.000 1.215 322 A CA 2.692 54.809 52.037 0.134 0.000 0.648 322 A CB -1.336 17.748 19.000 0.141 0.000 0.832 322 A HN 0.276 nan 8.150 nan 0.000 0.455 323 T N -0.161 114.517 114.554 0.207 0.000 2.788 323 T HA -0.159 4.192 4.350 0.000 0.000 0.268 323 T C 1.950 176.763 174.700 0.188 0.000 1.044 323 T CA 1.767 64.007 62.100 0.232 0.000 1.139 323 T CB -0.251 68.764 68.868 0.244 0.000 0.867 323 T HN 0.671 nan 8.240 nan 0.000 0.454 324 Q N 0.037 119.926 119.800 0.148 0.000 2.389 324 Q HA 0.023 4.363 4.340 0.000 0.000 0.204 324 Q C 2.231 178.325 176.000 0.157 0.000 0.944 324 Q CA 0.494 56.397 55.803 0.167 0.000 0.908 324 Q CB 0.144 28.950 28.738 0.112 0.000 1.002 324 Q HN 0.469 nan 8.270 nan 0.000 0.493 325 E N 0.810 121.087 120.200 0.129 0.000 2.072 325 E HA -0.102 4.248 4.350 0.000 0.000 0.190 325 E C 1.896 178.560 176.600 0.107 0.000 0.982 325 E CA 1.032 57.490 56.400 0.097 0.000 0.803 325 E CB -0.018 29.733 29.700 0.085 0.000 0.755 325 E HN 0.316 nan 8.360 nan 0.000 0.453 326 A N 1.164 124.073 122.820 0.148 0.000 1.854 326 A HA -0.141 4.179 4.320 0.000 0.000 0.214 326 A C 2.043 179.748 177.584 0.202 0.000 1.192 326 A CA 1.042 53.175 52.037 0.161 0.000 0.611 326 A CB -0.778 18.332 19.000 0.183 0.000 0.832 326 A HN 0.252 nan 8.150 nan 0.000 0.442 327 F N -0.009 119.989 119.950 0.080 0.000 2.134 327 F HA -0.149 4.378 4.527 0.000 0.000 0.299 327 F C 2.174 178.009 175.800 0.058 0.000 1.097 327 F CA 1.762 59.805 58.000 0.072 0.000 1.264 327 F CB -0.270 38.758 39.000 0.047 0.000 1.001 327 F HN 0.108 nan 8.300 nan 0.000 0.479 328 M N 0.353 119.907 119.600 -0.077 0.000 2.279 328 M HA -0.179 4.301 4.480 0.000 0.000 0.264 328 M C 2.182 178.410 176.300 -0.120 0.000 1.062 328 M CA 1.354 56.545 55.300 -0.182 0.000 1.099 328 M CB -0.890 31.685 32.600 -0.042 0.000 1.394 328 M HN 0.284 nan 8.290 nan 0.000 0.426 329 K N -0.364 120.016 120.400 -0.033 0.000 2.005 329 K HA -0.126 4.194 4.320 0.000 0.000 0.206 329 K C 2.032 178.626 176.600 -0.009 0.000 1.044 329 K CA 0.750 57.036 56.287 0.000 0.000 0.942 329 K CB 0.140 32.668 32.500 0.046 0.000 0.727 329 K HN 0.064 nan 8.250 nan 0.000 0.439 330 R N 0.655 121.156 120.500 0.002 0.000 2.088 330 R HA -0.091 4.249 4.340 0.000 0.000 0.232 330 R C 2.320 178.557 176.300 -0.104 0.000 1.136 330 R CA 1.654 57.748 56.100 -0.010 0.000 0.926 330 R CB -1.373 28.961 30.300 0.057 0.000 0.837 330 R HN 0.379 nan 8.270 nan 0.000 0.429 331 A N 0.621 123.340 122.820 -0.169 0.000 2.186 331 A HA -0.137 4.183 4.320 0.000 0.000 0.219 331 A C 2.152 179.663 177.584 -0.122 0.000 1.159 331 A CA 1.495 53.416 52.037 -0.193 0.000 0.680 331 A CB -0.481 18.352 19.000 -0.280 0.000 0.787 331 A HN 0.334 nan 8.150 nan 0.000 0.467 332 M N -1.441 118.097 119.600 -0.102 0.000 2.357 332 M HA 0.102 4.582 4.480 0.000 0.000 0.266 332 M C 2.233 178.536 176.300 0.005 0.000 1.095 332 M CA 1.041 56.317 55.300 -0.040 0.000 1.156 332 M CB -0.025 32.553 32.600 -0.037 0.000 1.365 332 M HN 0.421 nan 8.290 nan 0.000 0.447 333 A N 0.756 123.585 122.820 0.015 0.000 1.873 333 A HA -0.134 4.186 4.320 0.000 0.000 0.215 333 A C 1.754 179.356 177.584 0.029 0.000 1.186 333 A CA 1.654 53.762 52.037 0.117 0.000 0.616 333 A CB -0.864 18.253 19.000 0.195 0.000 0.823 333 A HN 0.567 nan 8.150 nan 0.000 0.442 334 N N -0.332 118.261 118.700 -0.179 0.000 2.309 334 N HA -0.149 4.592 4.740 0.000 0.000 0.182 334 N C 1.798 177.280 175.510 -0.047 0.000 1.018 334 N CA 1.411 54.234 53.050 -0.378 0.000 0.876 334 N CB -0.566 37.156 38.487 -1.274 0.000 0.972 334 N HN 0.635 nan 8.380 nan 0.000 0.434 335 C N 1.106 120.452 119.300 0.077 0.000 2.435 335 C HA -0.027 4.433 4.460 0.000 0.000 0.279 335 C C 2.704 177.776 174.990 0.136 0.000 1.321 335 C CA 0.794 59.938 59.018 0.209 0.000 1.752 335 C CB -0.656 27.163 27.740 0.132 0.000 1.959 335 C HN 0.288 nan 8.230 nan 0.000 0.500 336 Q N 1.143 121.006 119.800 0.105 0.000 2.049 336 Q HA 0.132 4.473 4.340 0.000 0.000 0.198 336 Q C 2.389 178.471 176.000 0.136 0.000 0.971 336 Q CA 2.438 58.310 55.803 0.116 0.000 0.833 336 Q CB -0.687 28.137 28.738 0.144 0.000 0.896 336 Q HN 0.695 nan 8.270 nan 0.000 0.434 337 A N 0.166 123.065 122.820 0.131 0.000 1.972 337 A HA -0.082 4.238 4.320 0.000 0.000 0.219 337 A C 2.208 179.869 177.584 0.129 0.000 1.169 337 A CA 1.864 53.966 52.037 0.108 0.000 0.635 337 A CB -0.961 18.044 19.000 0.009 0.000 0.810 337 A HN 0.434 nan 8.150 nan 0.000 0.446 338 A N -0.466 122.454 122.820 0.168 0.000 1.930 338 A HA -0.115 4.205 4.320 0.000 0.000 0.217 338 A C 2.134 179.797 177.584 0.132 0.000 1.175 338 A CA 1.674 53.827 52.037 0.193 0.000 0.627 338 A CB -0.287 18.862 19.000 0.249 0.000 0.815 338 A HN 0.352 nan 8.150 nan 0.000 0.443 339 K N -1.516 118.950 120.400 0.110 0.000 2.025 339 K HA 0.027 4.347 4.320 0.000 0.000 0.207 339 K C 1.130 177.777 176.600 0.078 0.000 1.049 339 K CA 1.185 57.520 56.287 0.080 0.000 0.933 339 K CB -0.476 32.063 32.500 0.066 0.000 0.714 339 K HN 0.890 nan 8.250 nan 0.000 0.438 340 G N 1.956 110.810 108.800 0.089 0.000 2.330 340 G HA2 -0.100 3.860 3.960 0.000 0.000 0.125 340 G HA3 -0.100 3.860 3.960 0.000 0.000 0.125 340 G C -0.433 174.515 174.900 0.079 0.000 1.060 340 G CA -0.038 45.112 45.100 0.084 0.000 0.743 340 G HN 0.237 nan 8.290 nan 0.000 0.480 341 Q N -0.655 119.203 119.800 0.097 0.000 3.576 341 Q HA 0.238 4.578 4.340 0.000 0.000 0.249 341 Q C -0.794 175.270 176.000 0.107 0.000 0.771 341 Q CA -0.829 55.023 55.803 0.083 0.000 0.897 341 Q CB -0.279 28.486 28.738 0.046 0.000 1.551 341 Q HN 0.496 nan 8.270 nan 0.000 0.388 342 Y N 0.000 120.310 120.300 0.017 0.000 2.660 342 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 342 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 342 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758