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 1scj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGISQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLNVRGGASF DATA SEQUENCE VPSETNPYQD GSSHGTHVAG TIAALNNSIG VLGVSPSASL YAVKVLDSTG DATA SEQUENCE SGQYSWIING IEWAISNNMD VINMSLGGPT GSTALKTVVD KAVSSGIVVA DATA SEQUENCE AAAGNEGSSG STSTVGYPAK YPSTIAVGAV NSSNQRASFS SAGSELDVMA DATA SEQUENCE PGVSIQSTLP GGTYGAYNGT CMATPHVAGA AALILSKHPT WTNAQVRDRL DATA SEQUENCE ESTATYLGNS FYYGKGLINV QAAAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.062 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 Q N 1.058 120.824 119.800 -0.056 0.000 2.243 2 Q HA 0.669 5.006 4.340 -0.005 0.000 0.252 2 Q C -0.604 175.353 176.000 -0.073 0.000 0.909 2 Q CA -0.244 55.513 55.803 -0.077 0.000 0.922 2 Q CB 0.983 29.689 28.738 -0.053 0.000 1.215 2 Q HN 0.732 nan 8.270 nan 0.000 0.427 3 S N 2.081 117.719 115.700 -0.103 0.000 2.509 3 S HA 0.435 4.902 4.470 -0.005 0.000 0.297 3 S C -0.893 173.675 174.600 -0.053 0.000 1.118 3 S CA -0.737 57.421 58.200 -0.070 0.000 1.074 3 S CB 1.700 64.850 63.200 -0.082 0.000 1.038 3 S HN 0.511 nan 8.310 nan 0.000 0.498 4 V N 4.767 124.671 119.914 -0.016 0.000 2.318 4 V HA 0.280 4.397 4.120 -0.005 0.000 0.271 4 V C -2.209 173.893 176.094 0.014 0.000 1.030 4 V CA -1.873 60.428 62.300 0.002 0.000 0.844 4 V CB 0.369 32.208 31.823 0.025 0.000 1.015 4 V HN 0.670 nan 8.190 nan 0.000 0.460 5 P HA -0.028 nan 4.420 nan 0.000 0.265 5 P C 0.635 177.938 177.300 0.004 0.000 1.187 5 P CA 0.018 63.114 63.100 -0.006 0.000 0.766 5 P CB 0.275 31.940 31.700 -0.059 0.000 0.820 6 Y N 1.882 122.214 120.300 0.054 0.000 2.193 6 Y HA -0.206 4.341 4.550 -0.006 0.000 0.285 6 Y C 2.139 178.076 175.900 0.062 0.000 1.166 6 Y CA 1.904 60.032 58.100 0.047 0.000 1.181 6 Y CB -1.705 36.776 38.460 0.036 0.000 0.976 6 Y HN 0.378 nan 8.280 nan 0.000 0.520 7 G N 1.744 110.086 108.800 -0.764 0.000 2.432 7 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.219 7 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.219 7 G C 1.535 176.419 174.900 -0.025 0.000 1.135 7 G CA 1.287 46.103 45.100 -0.474 0.000 0.767 7 G HN 0.442 nan 8.290 nan 0.000 0.550 8 I N 1.459 122.054 120.570 0.042 0.000 2.252 8 I HA -0.093 4.074 4.170 -0.005 0.000 0.245 8 I C 2.833 178.977 176.117 0.045 0.000 1.102 8 I CA 1.147 62.493 61.300 0.077 0.000 1.385 8 I CB -1.195 36.830 38.000 0.042 0.000 1.064 8 I HN 0.100 nan 8.210 nan 0.000 0.414 9 S N 0.162 115.888 115.700 0.043 0.000 2.383 9 S HA -0.228 4.239 4.470 -0.005 0.000 0.227 9 S C 1.935 176.564 174.600 0.049 0.000 1.026 9 S CA 1.086 59.311 58.200 0.042 0.000 0.981 9 S CB -0.292 62.949 63.200 0.067 0.000 0.818 9 S HN 0.467 nan 8.310 nan 0.000 0.472 10 Q N 0.865 120.709 119.800 0.073 0.000 2.181 10 Q HA -0.106 4.231 4.340 -0.005 0.000 0.205 10 Q C 1.853 177.876 176.000 0.038 0.000 0.980 10 Q CA 1.422 57.270 55.803 0.076 0.000 0.862 10 Q CB -0.263 28.551 28.738 0.127 0.000 0.905 10 Q HN 0.806 nan 8.270 nan 0.000 0.429 11 I N -3.119 117.469 120.570 0.030 0.000 3.793 11 I HA 0.144 4.311 4.170 -0.005 0.000 0.315 11 I C -0.316 175.816 176.117 0.024 0.000 1.275 11 I CA 0.051 61.370 61.300 0.032 0.000 1.214 11 I CB 0.112 38.146 38.000 0.057 0.000 1.018 11 I HN 0.008 nan 8.210 nan 0.000 0.439 12 K N 0.536 120.942 120.400 0.011 0.000 3.167 12 K HA -0.209 4.108 4.320 -0.005 0.000 0.272 12 K C 1.159 177.724 176.600 -0.059 0.000 1.137 12 K CA 0.412 56.691 56.287 -0.013 0.000 0.800 12 K CB -1.839 30.664 32.500 0.004 0.000 1.253 12 K HN 0.629 nan 8.250 nan 0.000 0.497 13 A N 0.311 123.075 122.820 -0.093 0.000 1.930 13 A HA -0.044 4.273 4.320 -0.005 0.000 0.217 13 A C -0.618 176.615 177.584 -0.585 0.000 1.175 13 A CA 1.173 53.065 52.037 -0.243 0.000 0.627 13 A CB -0.589 18.317 19.000 -0.157 0.000 0.815 13 A HN 0.266 nan 8.150 nan 0.000 0.443 14 P HA -0.134 nan 4.420 nan 0.000 0.218 14 P C 1.640 178.831 177.300 -0.182 0.000 1.148 14 P CA 1.743 64.647 63.100 -0.327 0.000 0.822 14 P CB -0.058 31.596 31.700 -0.077 0.000 0.784 15 A N -0.767 121.980 122.820 -0.122 0.000 1.933 15 A HA -0.167 4.149 4.320 -0.005 0.000 0.218 15 A C 2.192 179.768 177.584 -0.013 0.000 1.175 15 A CA 1.355 53.368 52.037 -0.040 0.000 0.628 15 A CB -1.617 17.375 19.000 -0.013 0.000 0.814 15 A HN 0.136 nan 8.150 nan 0.000 0.444 16 L N -1.179 120.012 121.223 -0.054 0.000 2.056 16 L HA -0.180 4.157 4.340 -0.005 0.000 0.207 16 L C 2.637 179.603 176.870 0.160 0.000 1.078 16 L CA 1.216 56.098 54.840 0.069 0.000 0.749 16 L CB -0.555 41.543 42.059 0.065 0.000 0.901 16 L HN 0.462 nan 8.230 nan 0.000 0.433 17 H N -1.202 117.900 119.070 0.053 0.000 2.353 17 H HA -0.090 4.463 4.556 -0.004 0.000 0.300 17 H C 2.547 177.866 175.328 -0.015 0.000 1.090 17 H CA 1.372 57.429 56.048 0.016 0.000 1.327 17 H CB -0.601 29.166 29.762 0.008 0.000 1.383 17 H HN 0.238 nan 8.280 nan 0.000 0.508 18 S N 0.895 116.661 115.700 0.109 0.000 2.399 18 S HA -0.154 4.313 4.470 -0.005 0.000 0.231 18 S C 1.941 176.545 174.600 0.008 0.000 1.022 18 S CA 0.963 59.189 58.200 0.044 0.000 0.983 18 S CB -0.167 63.051 63.200 0.031 0.000 0.803 18 S HN 0.547 nan 8.310 nan 0.000 0.480 19 Q N 0.036 119.852 119.800 0.027 0.000 2.437 19 Q HA 0.110 4.447 4.340 -0.005 0.000 0.210 19 Q C 1.406 177.260 176.000 -0.244 0.000 0.972 19 Q CA 0.601 56.401 55.803 -0.005 0.000 0.903 19 Q CB -0.115 28.731 28.738 0.180 0.000 0.967 19 Q HN 0.652 nan 8.270 nan 0.000 0.486 20 G N -0.396 108.264 108.800 -0.233 0.000 2.134 20 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.209 20 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.209 20 G C -0.695 173.889 174.900 -0.526 0.000 0.993 20 G CA -0.443 44.429 45.100 -0.379 0.000 0.669 20 G HN 0.254 nan 8.290 nan 0.000 0.519 21 Y N 0.637 120.952 120.300 0.025 0.000 2.328 21 Y HA 0.580 5.128 4.550 -0.003 0.000 0.337 21 Y C 1.172 177.128 175.900 0.094 0.000 0.966 21 Y CA -0.238 57.873 58.100 0.019 0.000 1.136 21 Y CB 2.220 40.667 38.460 -0.021 0.000 1.170 21 Y HN 0.301 nan 8.280 nan 0.000 0.470 22 T N -2.122 112.534 114.554 0.170 0.000 3.253 22 T HA 0.397 4.744 4.350 -0.005 0.000 0.299 22 T C 1.080 175.816 174.700 0.060 0.000 0.927 22 T CA 0.094 62.238 62.100 0.074 0.000 0.926 22 T CB 0.048 68.855 68.868 -0.101 0.000 1.183 22 T HN 1.070 nan 8.240 nan 0.000 0.557 23 G N 1.508 110.364 108.800 0.092 0.000 2.141 23 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.231 23 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.231 23 G C 0.113 175.046 174.900 0.055 0.000 0.984 23 G CA -0.194 44.948 45.100 0.071 0.000 0.660 23 G HN 0.757 nan 8.290 nan 0.000 0.525 24 S N 1.217 116.946 115.700 0.047 0.000 2.573 24 S HA 0.271 4.738 4.470 -0.005 0.000 0.297 24 S C 1.314 175.941 174.600 0.045 0.000 1.280 24 S CA 0.666 58.886 58.200 0.035 0.000 1.061 24 S CB 0.418 63.632 63.200 0.024 0.000 0.812 24 S HN 0.743 nan 8.310 nan 0.000 0.500 25 N N -1.208 117.521 118.700 0.049 0.000 2.815 25 N HA -0.161 4.576 4.740 -0.005 0.000 0.247 25 N C -0.509 175.046 175.510 0.075 0.000 1.030 25 N CA 0.789 53.875 53.050 0.060 0.000 0.881 25 N CB -1.463 37.051 38.487 0.045 0.000 1.134 25 N HN 0.390 nan 8.380 nan 0.000 0.582 26 V N 1.611 121.573 119.914 0.080 0.000 2.432 26 V HA 0.150 4.267 4.120 -0.005 0.000 0.275 26 V C 0.797 176.972 176.094 0.135 0.000 1.043 26 V CA -0.328 62.025 62.300 0.088 0.000 0.925 26 V CB 1.528 33.396 31.823 0.076 0.000 0.985 26 V HN -0.009 nan 8.190 nan 0.000 0.466 27 K N 4.092 124.576 120.400 0.140 0.000 2.248 27 K HA 0.561 4.878 4.320 -0.005 0.000 0.281 27 K C -1.037 175.681 176.600 0.197 0.000 1.054 27 K CA -0.398 56.023 56.287 0.223 0.000 0.903 27 K CB 1.633 34.168 32.500 0.059 0.000 1.077 27 K HN 0.452 nan 8.250 nan 0.000 0.474 28 V N 2.686 122.781 119.914 0.301 0.000 2.407 28 V HA 0.316 4.433 4.120 -0.005 0.000 0.291 28 V C -0.187 176.103 176.094 0.326 0.000 1.018 28 V CA -1.038 61.405 62.300 0.239 0.000 0.842 28 V CB 1.399 33.324 31.823 0.169 0.000 0.996 28 V HN 0.852 nan 8.190 nan 0.000 0.426 29 A N 4.894 127.877 122.820 0.273 0.000 2.309 29 A HA 0.626 4.943 4.320 -0.005 0.000 0.290 29 A C -0.132 177.575 177.584 0.205 0.000 1.206 29 A CA -0.307 51.910 52.037 0.300 0.000 0.850 29 A CB 0.564 19.750 19.000 0.312 0.000 1.118 29 A HN 0.721 nan 8.150 nan 0.000 0.523 30 V N 5.554 125.576 119.914 0.180 0.000 2.322 30 V HA 0.123 4.240 4.120 -0.005 0.000 0.258 30 V C 0.144 176.309 176.094 0.118 0.000 1.074 30 V CA 0.156 62.534 62.300 0.130 0.000 0.909 30 V CB -0.216 31.668 31.823 0.102 0.000 1.090 30 V HN 0.698 nan 8.190 nan 0.000 0.486 31 I N 5.056 125.700 120.570 0.124 0.000 2.269 31 I HA 0.380 4.547 4.170 -0.005 0.000 0.293 31 I C 0.296 176.482 176.117 0.116 0.000 1.106 31 I CA 0.546 61.916 61.300 0.117 0.000 1.248 31 I CB 0.242 38.312 38.000 0.117 0.000 1.444 31 I HN 0.649 nan 8.210 nan 0.000 0.497 32 D N 2.648 123.113 120.400 0.109 0.000 3.948 32 D HA 0.101 4.738 4.640 -0.005 0.000 0.338 32 D C 0.391 176.748 176.300 0.096 0.000 1.541 32 D CA -0.114 53.962 54.000 0.127 0.000 0.973 32 D CB 1.259 42.172 40.800 0.188 0.000 1.449 32 D HN 0.270 nan 8.370 nan 0.000 0.624 33 S N 0.022 115.785 115.700 0.106 0.000 2.660 33 S HA 0.511 4.978 4.470 -0.005 0.000 0.227 33 S C 0.837 175.460 174.600 0.038 0.000 0.948 33 S CA 0.843 59.083 58.200 0.067 0.000 0.948 33 S CB -0.238 63.005 63.200 0.073 0.000 0.779 33 S HN 0.939 nan 8.310 nan 0.000 0.487 34 G N 0.670 109.483 108.800 0.021 0.000 2.612 34 G HA2 -0.009 3.948 3.960 -0.005 0.000 0.686 34 G HA3 -0.009 3.948 3.960 -0.005 0.000 0.686 34 G C -1.069 173.848 174.900 0.028 0.000 1.274 34 G CA -0.655 44.433 45.100 -0.019 0.000 0.849 34 G HN 0.549 nan 8.290 nan 0.000 0.595 35 I N 0.429 121.020 120.570 0.034 0.000 2.466 35 I HA 0.276 4.443 4.170 -0.005 0.000 0.289 35 I C -0.680 175.494 176.117 0.096 0.000 1.026 35 I CA -0.789 60.552 61.300 0.067 0.000 1.078 35 I CB 2.045 40.088 38.000 0.071 0.000 1.249 35 I HN 0.541 nan 8.210 nan 0.000 0.429 36 D N 4.376 124.824 120.400 0.080 0.000 2.367 36 D HA 0.010 4.647 4.640 -0.005 0.000 0.255 36 D C 1.262 177.614 176.300 0.086 0.000 1.300 36 D CA 0.089 54.140 54.000 0.086 0.000 0.959 36 D CB 0.827 41.673 40.800 0.077 0.000 1.064 36 D HN 0.570 nan 8.370 nan 0.000 0.509 37 S N 1.385 117.135 115.700 0.082 0.000 2.603 37 S HA -0.134 4.333 4.470 -0.005 0.000 0.229 37 S C 1.698 176.297 174.600 -0.002 0.000 0.972 37 S CA 0.489 58.701 58.200 0.019 0.000 0.935 37 S CB -0.318 62.837 63.200 -0.075 0.000 0.769 37 S HN 0.355 nan 8.310 nan 0.000 0.536 38 S N 0.246 115.954 115.700 0.013 0.000 2.522 38 S HA -0.008 4.459 4.470 -0.005 0.000 0.227 38 S C 0.741 175.336 174.600 -0.008 0.000 0.986 38 S CA -0.332 57.861 58.200 -0.013 0.000 0.929 38 S CB -0.849 62.336 63.200 -0.024 0.000 0.769 38 S HN 0.681 nan 8.310 nan 0.000 0.529 39 H N 4.196 123.234 119.070 -0.053 0.000 3.004 39 H HA 0.126 4.679 4.556 -0.005 0.000 0.316 39 H C -1.537 173.761 175.328 -0.049 0.000 1.014 39 H CA -0.923 55.083 56.048 -0.070 0.000 1.454 39 H CB 1.291 31.002 29.762 -0.085 0.000 1.472 39 H HN 0.182 nan 8.280 nan 0.000 0.571 40 P HA -0.096 nan 4.420 nan 0.000 0.226 40 P C 0.628 178.039 177.300 0.184 0.000 1.153 40 P CA 0.871 64.010 63.100 0.065 0.000 0.777 40 P CB 0.479 32.177 31.700 -0.003 0.000 0.794 41 D N -0.729 119.937 120.400 0.445 0.000 2.342 41 D HA 0.195 4.832 4.640 -0.005 0.000 0.221 41 D C 0.152 176.493 176.300 0.069 0.000 1.101 41 D CA 0.092 54.236 54.000 0.240 0.000 0.837 41 D CB -0.149 40.854 40.800 0.338 0.000 0.938 41 D HN 0.128 nan 8.370 nan 0.000 0.508 42 L N 0.057 121.319 121.223 0.066 0.000 2.370 42 L HA 0.478 4.815 4.340 -0.005 0.000 0.266 42 L C -0.464 176.398 176.870 -0.013 0.000 1.002 42 L CA -1.067 53.763 54.840 -0.016 0.000 0.818 42 L CB 2.093 44.120 42.059 -0.053 0.000 1.325 42 L HN -0.315 nan 8.230 nan 0.000 0.418 43 N N 0.599 119.275 118.700 -0.040 0.000 2.372 43 N HA 0.613 5.350 4.740 -0.005 0.000 0.285 43 N C -1.397 174.060 175.510 -0.088 0.000 1.008 43 N CA -0.252 52.761 53.050 -0.061 0.000 0.880 43 N CB 2.200 40.651 38.487 -0.060 0.000 1.239 43 N HN 0.208 nan 8.380 nan 0.000 0.484 44 V N 3.999 123.844 119.914 -0.115 0.000 2.487 44 V HA 0.437 4.554 4.120 -0.005 0.000 0.298 44 V C 0.792 176.756 176.094 -0.218 0.000 1.028 44 V CA -0.677 61.534 62.300 -0.147 0.000 0.860 44 V CB 1.770 33.553 31.823 -0.066 0.000 0.991 44 V HN 0.649 nan 8.190 nan 0.000 0.427 45 R N 2.640 122.929 120.500 -0.351 0.000 2.334 45 R HA 0.472 4.809 4.340 -0.005 0.000 0.212 45 R C 0.700 176.889 176.300 -0.185 0.000 0.897 45 R CA 0.689 56.597 56.100 -0.319 0.000 1.056 45 R CB 1.150 31.226 30.300 -0.375 0.000 1.046 45 R HN 0.909 nan 8.270 nan 0.000 0.513 46 G N -1.136 107.595 108.800 -0.116 0.000 2.323 46 G HA2 0.384 4.341 3.960 -0.005 0.000 0.291 46 G HA3 0.384 4.341 3.960 -0.005 0.000 0.291 46 G C -0.879 174.272 174.900 0.419 0.000 1.278 46 G CA -0.182 45.106 45.100 0.313 0.000 0.860 46 G HN 0.361 nan 8.290 nan 0.000 0.504 47 G N -1.922 107.093 108.800 0.357 0.000 2.340 47 G HA2 0.702 4.659 3.960 -0.005 0.000 0.282 47 G HA3 0.702 4.659 3.960 -0.005 0.000 0.282 47 G C -0.582 173.986 174.900 -0.553 0.000 1.312 47 G CA 1.157 46.097 45.100 -0.268 0.000 0.942 47 G HN 2.693 nan 8.290 nan 0.000 0.495 48 A N -1.475 120.837 122.820 -0.848 0.000 2.586 48 A HA 0.974 5.291 4.320 -0.005 0.000 0.291 48 A C -0.535 176.519 177.584 -0.884 0.000 1.062 48 A CA 0.675 52.213 52.037 -0.832 0.000 0.666 48 A CB 1.133 19.560 19.000 -0.955 0.000 1.281 48 A HN 2.248 nan 8.150 nan 0.000 0.421 49 S N -0.725 114.408 115.700 -0.944 0.000 2.500 49 S HA 0.768 5.235 4.470 -0.005 0.000 0.301 49 S C -1.040 172.928 174.600 -1.054 0.000 1.092 49 S CA -0.356 57.379 58.200 -0.773 0.000 1.030 49 S CB 0.375 63.279 63.200 -0.493 0.000 1.031 49 S HN 0.735 nan 8.310 nan 0.000 0.483 50 F N 2.656 122.471 119.950 -0.225 0.000 2.724 50 F HA 0.345 4.869 4.527 -0.005 0.000 0.310 50 F C 0.119 175.600 175.800 -0.532 0.000 1.107 50 F CA -0.337 57.514 58.000 -0.248 0.000 1.218 50 F CB 0.726 39.678 39.000 -0.079 0.000 1.042 50 F HN 0.278 nan 8.300 nan 0.000 0.540 51 V N 3.382 123.025 119.914 -0.452 0.000 2.372 51 V HA 0.102 4.219 4.120 -0.005 0.000 0.261 51 V C -1.348 174.346 176.094 -0.668 0.000 1.055 51 V CA -1.155 60.674 62.300 -0.786 0.000 0.930 51 V CB 0.992 32.583 31.823 -0.387 0.000 1.031 51 V HN -0.010 nan 8.190 nan 0.000 0.479 52 P HA -0.171 nan 4.420 nan 0.000 0.216 52 P C 1.701 178.845 177.300 -0.259 0.000 1.153 52 P CA 1.734 64.589 63.100 -0.410 0.000 0.858 52 P CB 0.162 31.672 31.700 -0.317 0.000 0.789 53 S N -1.990 113.573 115.700 -0.230 0.000 2.562 53 S HA 0.030 4.497 4.470 -0.005 0.000 0.221 53 S C 0.610 175.134 174.600 -0.126 0.000 0.975 53 S CA 0.240 58.363 58.200 -0.127 0.000 0.918 53 S CB -0.572 62.590 63.200 -0.064 0.000 0.772 53 S HN 0.174 nan 8.310 nan 0.000 0.531 54 E N 1.531 121.627 120.200 -0.174 0.000 3.132 54 E HA 0.164 4.511 4.350 -0.005 0.000 0.241 54 E C -0.126 176.357 176.600 -0.196 0.000 1.196 54 E CA -0.067 56.244 56.400 -0.148 0.000 0.869 54 E CB 1.053 30.684 29.700 -0.114 0.000 1.387 54 E HN 0.512 nan 8.360 nan 0.000 0.393 55 T N -1.554 112.886 114.554 -0.191 0.000 3.148 55 T HA -0.002 4.345 4.350 -0.005 0.000 0.253 55 T C 0.730 175.283 174.700 -0.246 0.000 1.134 55 T CA -0.154 61.805 62.100 -0.235 0.000 1.051 55 T CB 0.004 68.757 68.868 -0.191 0.000 0.959 55 T HN 0.046 nan 8.240 nan 0.000 0.525 56 N N 2.722 121.299 118.700 -0.204 0.000 2.439 56 N HA 0.245 4.981 4.740 -0.005 0.000 0.249 56 N C -1.903 173.423 175.510 -0.307 0.000 1.003 56 N CA -2.383 50.537 53.050 -0.217 0.000 0.942 56 N CB 2.126 40.553 38.487 -0.100 0.000 1.115 56 N HN 0.041 nan 8.380 nan 0.000 0.505 57 P HA -0.046 nan 4.420 nan 0.000 0.233 57 P C 0.016 177.004 177.300 -0.519 0.000 1.167 57 P CA 0.873 63.624 63.100 -0.581 0.000 0.770 57 P CB 0.022 31.248 31.700 -0.791 0.000 0.837 58 Y N -0.299 119.954 120.300 -0.078 0.000 2.493 58 Y HA 0.317 4.864 4.550 -0.005 0.000 0.275 58 Y C 1.045 176.922 175.900 -0.038 0.000 1.183 58 Y CA -0.336 57.732 58.100 -0.054 0.000 1.258 58 Y CB -0.305 38.124 38.460 -0.051 0.000 1.108 58 Y HN 0.029 nan 8.280 nan 0.000 0.521 59 Q N 0.632 120.443 119.800 0.018 0.000 2.333 59 Q HA 0.349 4.686 4.340 -0.005 0.000 0.267 59 Q C -1.299 174.700 176.000 -0.000 0.000 1.012 59 Q CA -0.704 55.108 55.803 0.015 0.000 0.824 59 Q CB 2.052 30.787 28.738 -0.005 0.000 1.290 59 Q HN 0.036 nan 8.270 nan 0.000 0.449 60 D N 1.239 121.654 120.400 0.024 0.000 2.421 60 D HA 0.286 4.922 4.640 -0.005 0.000 0.254 60 D C 0.284 176.609 176.300 0.041 0.000 1.238 60 D CA -0.478 53.543 54.000 0.035 0.000 0.919 60 D CB 1.148 41.983 40.800 0.058 0.000 1.152 60 D HN 0.650 nan 8.370 nan 0.000 0.552 61 G N 1.835 110.653 108.800 0.030 0.000 2.880 61 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.209 61 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.209 61 G C 1.157 176.082 174.900 0.042 0.000 1.157 61 G CA 0.639 45.757 45.100 0.030 0.000 0.779 61 G HN 0.470 nan 8.290 nan 0.000 0.539 62 S N 0.381 116.113 115.700 0.054 0.000 2.412 62 S HA 0.038 4.505 4.470 -0.005 0.000 0.223 62 S C 1.954 176.617 174.600 0.105 0.000 1.048 62 S CA 1.855 60.092 58.200 0.062 0.000 0.954 62 S CB -0.106 63.127 63.200 0.054 0.000 0.840 62 S HN 1.314 nan 8.310 nan 0.000 0.503 63 S N -1.074 114.709 115.700 0.139 0.000 1.935 63 S HA -0.249 4.218 4.470 -0.005 0.000 0.248 63 S C 1.030 175.782 174.600 0.254 0.000 1.122 63 S CA 1.023 59.339 58.200 0.194 0.000 1.319 63 S CB -2.745 60.601 63.200 0.244 0.000 1.625 63 S HN 0.770 nan 8.310 nan 0.000 0.569 64 H N 1.920 121.047 119.070 0.094 0.000 2.293 64 H HA 0.041 4.594 4.556 -0.005 0.000 0.300 64 H C 2.288 177.689 175.328 0.121 0.000 1.082 64 H CA 2.602 58.691 56.048 0.069 0.000 1.308 64 H CB -0.972 28.773 29.762 -0.028 0.000 1.375 64 H HN 0.644 nan 8.280 nan 0.000 0.495 65 G N -0.623 108.329 108.800 0.253 0.000 2.422 65 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.218 65 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.218 65 G C 1.776 176.735 174.900 0.098 0.000 1.146 65 G CA 1.229 46.431 45.100 0.169 0.000 0.769 65 G HN 0.443 nan 8.290 nan 0.000 0.547 66 T N -0.341 114.275 114.554 0.104 0.000 2.777 66 T HA -0.093 4.254 4.350 -0.005 0.000 0.266 66 T C 2.034 176.749 174.700 0.026 0.000 1.040 66 T CA 1.139 63.271 62.100 0.052 0.000 1.141 66 T CB -0.354 68.551 68.868 0.062 0.000 0.868 66 T HN 0.385 nan 8.240 nan 0.000 0.444 67 H N 0.764 119.832 119.070 -0.003 0.000 2.353 67 H HA -0.010 4.543 4.556 -0.005 0.000 0.300 67 H C 2.234 177.530 175.328 -0.054 0.000 1.090 67 H CA 1.272 57.312 56.048 -0.014 0.000 1.327 67 H CB -0.305 29.521 29.762 0.107 0.000 1.383 67 H HN 0.152 nan 8.280 nan 0.000 0.508 68 V N 1.276 121.235 119.914 0.076 0.000 2.295 68 V HA -0.257 3.860 4.120 -0.005 0.000 0.246 68 V C 3.051 179.125 176.094 -0.034 0.000 1.049 68 V CA 1.558 63.863 62.300 0.009 0.000 1.024 68 V CB -1.192 30.625 31.823 -0.009 0.000 0.648 68 V HN 0.562 nan 8.190 nan 0.000 0.447 69 A N 0.511 123.316 122.820 -0.024 0.000 1.908 69 A HA -0.147 4.170 4.320 -0.005 0.000 0.218 69 A C 2.406 179.935 177.584 -0.092 0.000 1.181 69 A CA 2.090 54.105 52.037 -0.037 0.000 0.627 69 A CB -1.242 17.745 19.000 -0.022 0.000 0.818 69 A HN 0.548 nan 8.150 nan 0.000 0.445 70 G N -1.586 107.123 108.800 -0.151 0.000 2.422 70 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.218 70 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.218 70 G C 1.500 176.287 174.900 -0.190 0.000 1.140 70 G CA 1.536 46.523 45.100 -0.190 0.000 0.775 70 G HN 0.438 nan 8.290 nan 0.000 0.545 71 T N 1.246 115.666 114.554 -0.224 0.000 2.821 71 T HA -0.004 4.343 4.350 -0.005 0.000 0.267 71 T C 2.358 176.927 174.700 -0.219 0.000 1.046 71 T CA 0.729 62.664 62.100 -0.275 0.000 1.139 71 T CB -0.090 68.577 68.868 -0.335 0.000 0.871 71 T HN 0.259 nan 8.240 nan 0.000 0.454 72 I N 0.641 121.130 120.570 -0.135 0.000 2.202 72 I HA -0.034 4.133 4.170 -0.005 0.000 0.242 72 I C 1.860 177.949 176.117 -0.046 0.000 1.091 72 I CA 1.180 62.438 61.300 -0.069 0.000 1.368 72 I CB -0.078 37.911 38.000 -0.019 0.000 1.058 72 I HN 0.178 nan 8.210 nan 0.000 0.410 73 A N 0.171 122.958 122.820 -0.057 0.000 2.602 73 A HA 0.629 4.946 4.320 -0.005 0.000 0.238 73 A C 0.371 177.918 177.584 -0.061 0.000 0.863 73 A CA -0.245 51.765 52.037 -0.044 0.000 1.148 73 A CB -0.362 18.624 19.000 -0.023 0.000 1.227 73 A HN 0.148 nan 8.150 nan 0.000 0.460 74 A N 0.527 123.299 122.820 -0.079 0.000 2.567 74 A HA 0.428 4.745 4.320 -0.005 0.000 0.240 74 A C 0.290 177.842 177.584 -0.053 0.000 1.053 74 A CA 0.217 52.211 52.037 -0.072 0.000 0.755 74 A CB -0.211 18.745 19.000 -0.074 0.000 0.978 74 A HN 0.558 nan 8.150 nan 0.000 0.507 75 L N 2.188 123.390 121.223 -0.035 0.000 2.485 75 L HA 0.029 4.366 4.340 -0.005 0.000 0.275 75 L C 1.135 177.978 176.870 -0.045 0.000 1.207 75 L CA 0.548 55.365 54.840 -0.037 0.000 0.855 75 L CB -0.178 41.873 42.059 -0.013 0.000 1.114 75 L HN 0.832 nan 8.230 nan 0.000 0.485 76 N N 2.196 120.855 118.700 -0.068 0.000 2.439 76 N HA 0.197 4.934 4.740 -0.005 0.000 0.243 76 N C -0.519 174.963 175.510 -0.047 0.000 1.088 76 N CA -0.285 52.722 53.050 -0.072 0.000 0.940 76 N CB 0.183 38.599 38.487 -0.118 0.000 1.180 76 N HN 0.803 nan 8.380 nan 0.000 0.505 77 N N 0.164 118.845 118.700 -0.032 0.000 3.662 77 N HA 0.095 4.831 4.740 -0.005 0.000 0.343 77 N C -0.252 175.247 175.510 -0.019 0.000 1.583 77 N CA -0.509 52.528 53.050 -0.021 0.000 0.710 77 N CB 0.080 38.561 38.487 -0.009 0.000 2.746 77 N HN 0.143 nan 8.380 nan 0.000 0.577 78 S N -1.146 114.547 115.700 -0.013 0.000 2.557 78 S HA 0.403 4.870 4.470 -0.005 0.000 0.223 78 S C 0.506 175.095 174.600 -0.018 0.000 0.969 78 S CA -0.595 57.596 58.200 -0.016 0.000 0.927 78 S CB -1.229 61.964 63.200 -0.012 0.000 0.806 78 S HN 0.596 nan 8.310 nan 0.000 0.489 79 I N -3.915 116.647 120.570 -0.013 0.000 3.108 79 I HA 0.872 5.039 4.170 -0.005 0.000 0.312 79 I C 0.960 177.031 176.117 -0.077 0.000 1.095 79 I CA -0.582 60.708 61.300 -0.018 0.000 1.000 79 I CB 1.155 39.185 38.000 0.050 0.000 1.229 79 I HN 0.243 nan 8.210 nan 0.000 0.454 80 G N 2.193 110.850 108.800 -0.238 0.000 2.622 80 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.307 80 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.307 80 G C 0.160 174.796 174.900 -0.440 0.000 1.226 80 G CA 1.339 46.025 45.100 -0.689 0.000 0.997 80 G HN 1.711 nan 8.290 nan 0.000 0.551 81 V N -2.455 117.304 119.914 -0.258 0.000 3.285 81 V HA 0.934 5.050 4.120 -0.005 0.000 0.302 81 V C -0.061 175.987 176.094 -0.076 0.000 1.247 81 V CA -0.135 62.075 62.300 -0.150 0.000 1.035 81 V CB 1.553 33.303 31.823 -0.122 0.000 1.223 81 V HN 1.843 nan 8.190 nan 0.000 0.475 82 L N 0.683 121.872 121.223 -0.057 0.000 2.410 82 L HA 0.937 5.274 4.340 -0.005 0.000 0.270 82 L C 0.142 176.993 176.870 -0.031 0.000 0.983 82 L CA 0.317 55.137 54.840 -0.033 0.000 0.822 82 L CB 1.344 43.405 42.059 0.002 0.000 1.285 82 L HN 1.109 nan 8.230 nan 0.000 0.409 83 G N 2.628 111.405 108.800 -0.038 0.000 2.528 83 G HA2 0.443 4.400 3.960 -0.005 0.000 0.289 83 G HA3 0.443 4.400 3.960 -0.005 0.000 0.289 83 G C 0.672 175.595 174.900 0.038 0.000 1.192 83 G CA -0.191 44.882 45.100 -0.045 0.000 0.921 83 G HN 0.593 nan 8.290 nan 0.000 0.512 84 V N 0.356 120.285 119.914 0.024 0.000 2.343 84 V HA -0.071 4.046 4.120 -0.005 0.000 0.247 84 V C 1.727 177.950 176.094 0.214 0.000 1.051 84 V CA 2.180 64.547 62.300 0.112 0.000 1.036 84 V CB -0.456 31.397 31.823 0.050 0.000 0.654 84 V HN 0.782 nan 8.190 nan 0.000 0.451 85 S N -0.688 115.073 115.700 0.101 0.000 2.259 85 S HA 0.356 4.823 4.470 -0.005 0.000 0.181 85 S C -1.560 173.037 174.600 -0.005 0.000 1.589 85 S CA -1.065 57.183 58.200 0.080 0.000 1.234 85 S CB 1.437 64.687 63.200 0.084 0.000 1.119 85 S HN 0.296 nan 8.310 nan 0.000 0.458 86 P HA -0.010 nan 4.420 nan 0.000 0.225 86 P C 0.743 177.997 177.300 -0.077 0.000 1.148 86 P CA 0.672 63.709 63.100 -0.104 0.000 0.779 86 P CB 0.034 31.622 31.700 -0.187 0.000 0.780 87 S N -0.912 114.752 115.700 -0.061 0.000 2.540 87 S HA 0.337 4.804 4.470 -0.005 0.000 0.218 87 S C 1.116 175.714 174.600 -0.003 0.000 0.977 87 S CA -0.344 57.835 58.200 -0.035 0.000 0.918 87 S CB -0.087 63.093 63.200 -0.033 0.000 0.806 87 S HN 0.212 nan 8.310 nan 0.000 0.496 88 A N 1.781 124.607 122.820 0.010 0.000 2.483 88 A HA 0.442 4.759 4.320 -0.005 0.000 0.238 88 A C 0.390 177.995 177.584 0.036 0.000 1.070 88 A CA -0.095 51.967 52.037 0.042 0.000 0.770 88 A CB 0.158 19.192 19.000 0.056 0.000 1.008 88 A HN 0.252 nan 8.150 nan 0.000 0.497 89 S N 1.322 117.071 115.700 0.081 0.000 2.439 89 S HA 0.378 4.845 4.470 -0.005 0.000 0.282 89 S C -0.321 174.310 174.600 0.052 0.000 1.170 89 S CA -0.357 57.873 58.200 0.050 0.000 1.054 89 S CB 0.011 63.313 63.200 0.171 0.000 0.956 89 S HN 0.466 nan 8.310 nan 0.000 0.490 90 L N 4.145 125.306 121.223 -0.103 0.000 2.326 90 L HA 0.436 4.773 4.340 -0.005 0.000 0.278 90 L C -0.763 175.936 176.870 -0.285 0.000 1.092 90 L CA -0.100 54.704 54.840 -0.060 0.000 0.810 90 L CB 0.018 42.050 42.059 -0.045 0.000 1.153 90 L HN 0.548 nan 8.230 nan 0.000 0.439 91 Y N 1.711 122.095 120.300 0.140 0.000 2.350 91 Y HA 0.619 5.165 4.550 -0.005 0.000 0.338 91 Y C 0.330 176.271 175.900 0.068 0.000 0.961 91 Y CA -1.065 57.132 58.100 0.161 0.000 1.100 91 Y CB 1.671 40.320 38.460 0.315 0.000 1.179 91 Y HN 0.631 nan 8.280 nan 0.000 0.454 92 A N 3.605 126.482 122.820 0.095 0.000 2.415 92 A HA 0.541 4.858 4.320 -0.005 0.000 0.309 92 A C -0.771 176.698 177.584 -0.191 0.000 1.356 92 A CA -0.434 51.588 52.037 -0.025 0.000 0.998 92 A CB -0.491 18.485 19.000 -0.039 0.000 1.145 92 A HN 0.545 nan 8.150 nan 0.000 0.545 93 V N 4.382 124.231 119.914 -0.109 0.000 2.259 93 V HA 0.179 4.296 4.120 -0.005 0.000 0.267 93 V C 0.438 176.516 176.094 -0.028 0.000 1.051 93 V CA -0.441 61.773 62.300 -0.144 0.000 0.830 93 V CB 0.589 32.413 31.823 0.003 0.000 1.080 93 V HN 0.849 nan 8.190 nan 0.000 0.467 94 K N 3.570 123.904 120.400 -0.111 0.000 2.310 94 K HA 0.367 4.684 4.320 -0.005 0.000 0.290 94 K C 0.595 177.235 176.600 0.066 0.000 1.077 94 K CA -0.165 56.091 56.287 -0.052 0.000 0.922 94 K CB 1.113 33.513 32.500 -0.166 0.000 1.057 94 K HN 0.556 nan 8.250 nan 0.000 0.479 95 V N 2.445 122.447 119.914 0.147 0.000 3.451 95 V HA 0.318 4.435 4.120 -0.005 0.000 0.288 95 V C -0.224 176.067 176.094 0.328 0.000 1.502 95 V CA -0.408 62.057 62.300 0.274 0.000 1.026 95 V CB -0.152 31.827 31.823 0.259 0.000 0.840 95 V HN 0.477 nan 8.190 nan 0.000 0.437 96 L N 2.433 123.774 121.223 0.196 0.000 2.346 96 L HA 0.670 5.007 4.340 -0.005 0.000 0.274 96 L C -0.164 176.786 176.870 0.133 0.000 1.007 96 L CA -0.784 54.165 54.840 0.181 0.000 0.818 96 L CB 1.851 43.947 42.059 0.062 0.000 1.284 96 L HN 0.303 nan 8.230 nan 0.000 0.424 97 D N 0.099 120.598 120.400 0.165 0.000 2.440 97 D HA 0.088 4.724 4.640 -0.005 0.000 0.269 97 D C 0.860 177.188 176.300 0.048 0.000 1.249 97 D CA -0.549 53.505 54.000 0.089 0.000 1.055 97 D CB 0.413 41.284 40.800 0.118 0.000 1.104 97 D HN 0.313 nan 8.370 nan 0.000 0.561 98 S N -1.759 113.959 115.700 0.031 0.000 2.474 98 S HA -0.111 4.356 4.470 -0.005 0.000 0.235 98 S C 1.709 176.318 174.600 0.015 0.000 0.997 98 S CA 1.302 59.515 58.200 0.022 0.000 0.949 98 S CB -0.746 62.464 63.200 0.017 0.000 0.766 98 S HN 0.745 nan 8.310 nan 0.000 0.517 99 T N -1.635 112.929 114.554 0.016 0.000 3.100 99 T HA 0.360 4.707 4.350 -0.005 0.000 0.253 99 T C 1.401 176.084 174.700 -0.028 0.000 1.118 99 T CA 0.723 62.822 62.100 -0.002 0.000 1.058 99 T CB 0.010 68.881 68.868 0.004 0.000 0.953 99 T HN 0.486 nan 8.240 nan 0.000 0.515 100 G N 0.685 109.469 108.800 -0.028 0.000 2.137 100 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.237 100 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.237 100 G C -0.003 174.858 174.900 -0.065 0.000 1.002 100 G CA 0.027 45.073 45.100 -0.090 0.000 0.702 100 G HN 0.776 nan 8.290 nan 0.000 0.515 101 S N -0.848 114.853 115.700 0.002 0.000 2.578 101 S HA 0.907 5.374 4.470 -0.005 0.000 0.301 101 S C 0.309 174.956 174.600 0.080 0.000 1.091 101 S CA -0.094 58.111 58.200 0.008 0.000 1.032 101 S CB 2.334 65.532 63.200 -0.004 0.000 1.064 101 S HN 1.650 nan 8.310 nan 0.000 0.508 102 G N 0.803 109.594 108.800 -0.016 0.000 2.766 102 G HA2 0.463 4.420 3.960 -0.005 0.000 0.297 102 G HA3 0.463 4.420 3.960 -0.005 0.000 0.297 102 G C -1.638 173.004 174.900 -0.430 0.000 1.431 102 G CA -0.779 44.267 45.100 -0.090 0.000 1.042 102 G HN 0.572 nan 8.290 nan 0.000 0.542 103 Q N 0.593 119.669 119.800 -1.206 0.000 2.364 103 Q HA 0.119 4.456 4.340 -0.005 0.000 0.267 103 Q C 0.473 176.285 176.000 -0.313 0.000 0.999 103 Q CA -0.484 54.775 55.803 -0.905 0.000 0.886 103 Q CB 1.080 28.941 28.738 -1.461 0.000 1.243 103 Q HN 0.619 nan 8.270 nan 0.000 0.415 104 Y N 0.860 120.979 120.300 -0.302 0.000 2.151 104 Y HA -0.296 4.252 4.550 -0.005 0.000 0.284 104 Y C 2.613 178.460 175.900 -0.088 0.000 1.166 104 Y CA 1.637 59.652 58.100 -0.142 0.000 1.163 104 Y CB -0.834 37.565 38.460 -0.101 0.000 0.974 104 Y HN 0.728 nan 8.280 nan 0.000 0.511 105 S N -1.163 114.567 115.700 0.050 0.000 2.382 105 S HA -0.196 4.271 4.470 -0.005 0.000 0.228 105 S C 1.810 176.531 174.600 0.203 0.000 1.027 105 S CA 1.233 59.490 58.200 0.095 0.000 0.991 105 S CB -0.952 62.307 63.200 0.098 0.000 0.823 105 S HN 0.455 nan 8.310 nan 0.000 0.469 106 W N 1.761 123.094 121.300 0.054 0.000 2.358 106 W HA 0.221 4.878 4.660 -0.005 0.000 0.303 106 W C 2.231 178.744 176.519 -0.011 0.000 1.208 106 W CA -0.659 56.718 57.345 0.053 0.000 1.274 106 W CB -1.367 28.156 29.460 0.105 0.000 1.138 106 W HN 0.328 nan 8.180 nan 0.000 0.515 107 I N -0.033 120.659 120.570 0.203 0.000 2.226 107 I HA -0.299 3.868 4.170 -0.005 0.000 0.245 107 I C 2.264 178.379 176.117 -0.003 0.000 1.100 107 I CA 1.346 62.693 61.300 0.079 0.000 1.374 107 I CB -0.639 37.359 38.000 -0.004 0.000 1.057 107 I HN -0.177 nan 8.210 nan 0.000 0.413 108 I N 0.862 121.424 120.570 -0.013 0.000 2.208 108 I HA -0.327 3.840 4.170 -0.005 0.000 0.245 108 I C 2.067 178.113 176.117 -0.118 0.000 1.097 108 I CA 1.854 63.127 61.300 -0.044 0.000 1.363 108 I CB -0.590 37.401 38.000 -0.015 0.000 1.051 108 I HN 0.289 nan 8.210 nan 0.000 0.413 109 N N 0.390 118.977 118.700 -0.188 0.000 2.166 109 N HA -0.143 4.594 4.740 -0.005 0.000 0.186 109 N C 1.974 176.972 175.510 -0.854 0.000 1.019 109 N CA 1.052 53.798 53.050 -0.506 0.000 0.856 109 N CB -0.269 37.845 38.487 -0.623 0.000 0.993 109 N HN 0.430 nan 8.380 nan 0.000 0.426 110 G N 1.156 109.590 108.800 -0.611 0.000 2.402 110 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.216 110 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.216 110 G C 1.466 176.380 174.900 0.023 0.000 1.162 110 G CA 0.370 45.324 45.100 -0.243 0.000 0.777 110 G HN 0.188 nan 8.290 nan 0.000 0.539 111 I N 0.563 121.129 120.570 -0.008 0.000 2.286 111 I HA -0.128 4.039 4.170 -0.005 0.000 0.248 111 I C 2.701 178.840 176.117 0.036 0.000 1.115 111 I CA 1.077 62.402 61.300 0.040 0.000 1.392 111 I CB -0.203 37.803 38.000 0.009 0.000 1.065 111 I HN 0.227 nan 8.210 nan 0.000 0.418 112 E N -0.142 120.046 120.200 -0.020 0.000 2.106 112 E HA -0.266 4.081 4.350 -0.005 0.000 0.192 112 E C 1.896 178.517 176.600 0.035 0.000 0.984 112 E CA 1.325 57.716 56.400 -0.015 0.000 0.806 112 E CB -0.212 29.460 29.700 -0.046 0.000 0.750 112 E HN 0.571 nan 8.360 nan 0.000 0.458 113 W N 1.768 123.016 121.300 -0.086 0.000 2.335 113 W HA -0.242 4.415 4.660 -0.005 0.000 0.311 113 W C 2.436 178.967 176.519 0.019 0.000 1.213 113 W CA 2.306 59.669 57.345 0.032 0.000 1.274 113 W CB -0.279 29.298 29.460 0.195 0.000 1.148 113 W HN 0.022 nan 8.180 nan 0.000 0.498 114 A N 0.342 123.348 122.820 0.311 0.000 1.908 114 A HA -0.216 4.101 4.320 -0.005 0.000 0.218 114 A C 1.986 179.500 177.584 -0.116 0.000 1.181 114 A CA 2.130 54.236 52.037 0.115 0.000 0.627 114 A CB -1.065 18.067 19.000 0.220 0.000 0.818 114 A HN 0.413 nan 8.150 nan 0.000 0.445 115 I N -0.404 120.121 120.570 -0.074 0.000 2.127 115 I HA -0.242 3.925 4.170 -0.005 0.000 0.241 115 I C 2.671 178.687 176.117 -0.168 0.000 1.075 115 I CA 1.647 62.888 61.300 -0.098 0.000 1.334 115 I CB -0.352 37.613 38.000 -0.057 0.000 1.040 115 I HN 0.220 nan 8.210 nan 0.000 0.405 116 S N 0.445 116.018 115.700 -0.212 0.000 2.419 116 S HA -0.078 4.389 4.470 -0.005 0.000 0.233 116 S C 1.359 175.744 174.600 -0.359 0.000 1.016 116 S CA 0.980 59.034 58.200 -0.244 0.000 0.974 116 S CB -0.258 62.806 63.200 -0.227 0.000 0.786 116 S HN 0.423 nan 8.310 nan 0.000 0.492 117 N N 1.491 119.839 118.700 -0.587 0.000 2.279 117 N HA 0.171 4.908 4.740 -0.005 0.000 0.226 117 N C -0.739 174.497 175.510 -0.455 0.000 1.126 117 N CA -0.004 52.658 53.050 -0.648 0.000 0.846 117 N CB -0.002 37.693 38.487 -1.320 0.000 1.050 117 N HN 0.389 nan 8.380 nan 0.000 0.502 118 N N 0.425 118.943 118.700 -0.303 0.000 2.740 118 N HA -0.152 4.585 4.740 -0.005 0.000 0.248 118 N C -0.467 174.935 175.510 -0.181 0.000 1.062 118 N CA 0.351 53.285 53.050 -0.192 0.000 0.704 118 N CB -0.608 37.790 38.487 -0.148 0.000 0.968 118 N HN 0.212 nan 8.380 nan 0.000 0.547 119 M N 0.313 119.800 119.600 -0.188 0.000 2.252 119 M HA 0.018 4.495 4.480 -0.005 0.000 0.333 119 M C 1.310 177.590 176.300 -0.033 0.000 1.111 119 M CA 0.725 55.958 55.300 -0.111 0.000 1.140 119 M CB 0.304 32.885 32.600 -0.032 0.000 1.538 119 M HN 0.134 nan 8.290 nan 0.000 0.448 120 D N 1.032 121.438 120.400 0.008 0.000 2.216 120 D HA 0.104 4.741 4.640 -0.005 0.000 0.208 120 D C 0.058 176.390 176.300 0.053 0.000 0.960 120 D CA 1.017 55.037 54.000 0.033 0.000 0.861 120 D CB 0.684 41.514 40.800 0.050 0.000 0.985 120 D HN 0.290 nan 8.370 nan 0.000 0.493 121 V N 1.468 121.425 119.914 0.072 0.000 2.760 121 V HA 0.380 4.497 4.120 -0.005 0.000 0.309 121 V C -0.380 175.775 176.094 0.101 0.000 1.077 121 V CA -0.721 61.630 62.300 0.085 0.000 0.910 121 V CB 2.869 34.748 31.823 0.093 0.000 1.008 121 V HN -0.106 nan 8.190 nan 0.000 0.424 122 I N 3.404 124.031 120.570 0.094 0.000 2.378 122 I HA 0.423 4.590 4.170 -0.005 0.000 0.291 122 I C -0.294 175.882 176.117 0.098 0.000 0.992 122 I CA -0.354 61.010 61.300 0.105 0.000 1.154 122 I CB 1.789 39.844 38.000 0.093 0.000 1.315 122 I HN 0.674 nan 8.210 nan 0.000 0.448 123 N N 7.059 125.823 118.700 0.106 0.000 2.424 123 N HA 0.522 5.259 4.740 -0.005 0.000 0.271 123 N C -1.182 174.387 175.510 0.099 0.000 0.985 123 N CA -0.448 52.660 53.050 0.097 0.000 0.921 123 N CB 0.975 39.519 38.487 0.095 0.000 1.149 123 N HN 0.486 nan 8.380 nan 0.000 0.492 124 M N 2.500 122.153 119.600 0.089 0.000 2.006 124 M HA 0.217 4.694 4.480 -0.005 0.000 0.314 124 M C -0.515 175.842 176.300 0.095 0.000 0.926 124 M CA -0.442 54.910 55.300 0.086 0.000 0.906 124 M CB 1.438 34.074 32.600 0.060 0.000 1.422 124 M HN 0.428 nan 8.290 nan 0.000 0.397 125 S N 4.529 120.312 115.700 0.139 0.000 3.513 125 S HA 0.439 4.906 4.470 -0.005 0.000 0.209 125 S C -0.490 174.219 174.600 0.181 0.000 1.446 125 S CA -0.508 57.800 58.200 0.180 0.000 1.150 125 S CB -0.930 62.407 63.200 0.230 0.000 1.266 125 S HN 0.565 nan 8.310 nan 0.000 0.502 126 L N -2.667 118.606 121.223 0.084 0.000 2.710 126 L HA 1.061 5.398 4.340 -0.005 0.000 0.260 126 L C -0.441 176.437 176.870 0.012 0.000 0.993 126 L CA -0.727 54.128 54.840 0.026 0.000 0.877 126 L CB 0.908 42.968 42.059 0.002 0.000 1.461 126 L HN 0.134 nan 8.230 nan 0.000 0.413 127 G N -1.546 107.259 108.800 0.009 0.000 2.441 127 G HA2 0.751 4.708 3.960 -0.005 0.000 0.294 127 G HA3 0.751 4.708 3.960 -0.005 0.000 0.294 127 G C -1.446 173.501 174.900 0.079 0.000 1.393 127 G CA -0.102 45.011 45.100 0.022 0.000 0.796 127 G HN 1.209 nan 8.290 nan 0.000 0.494 128 G N -1.287 107.609 108.800 0.160 0.000 2.694 128 G HA2 0.752 4.709 3.960 -0.005 0.000 0.290 128 G HA3 0.752 4.709 3.960 -0.005 0.000 0.290 128 G C -2.135 172.909 174.900 0.240 0.000 1.386 128 G CA -0.879 44.335 45.100 0.190 0.000 0.872 128 G HN 0.453 nan 8.290 nan 0.000 0.475 129 P HA 0.107 nan 4.420 nan 0.000 0.245 129 P C 0.236 177.684 177.300 0.246 0.000 1.212 129 P CA 0.506 63.729 63.100 0.205 0.000 0.774 129 P CB 0.330 32.085 31.700 0.093 0.000 0.999 130 T N 0.075 114.701 114.554 0.120 0.000 2.794 130 T HA 0.537 4.884 4.350 -0.005 0.000 0.280 130 T C 0.670 175.101 174.700 -0.448 0.000 0.987 130 T CA -0.478 61.542 62.100 -0.134 0.000 0.993 130 T CB 1.833 70.612 68.868 -0.147 0.000 0.939 130 T HN -0.049 nan 8.240 nan 0.000 0.449 131 G N 1.055 109.270 108.800 -0.976 0.000 2.572 131 G HA2 0.492 4.449 3.960 -0.005 0.000 0.261 131 G HA3 0.492 4.449 3.960 -0.005 0.000 0.261 131 G C -0.508 174.299 174.900 -0.155 0.000 1.197 131 G CA -0.467 44.055 45.100 -0.964 0.000 0.870 131 G HN 0.770 nan 8.290 nan 0.000 0.548 132 S N -0.789 114.964 115.700 0.087 0.000 2.603 132 S HA 0.397 4.864 4.470 -0.005 0.000 0.274 132 S C 0.956 175.602 174.600 0.077 0.000 1.168 132 S CA -0.152 58.125 58.200 0.129 0.000 0.963 132 S CB 1.527 64.915 63.200 0.312 0.000 1.078 132 S HN 0.460 nan 8.310 nan 0.000 0.477 133 T N 3.737 118.302 114.554 0.018 0.000 2.777 133 T HA -0.015 4.332 4.350 -0.005 0.000 0.266 133 T C 2.187 176.855 174.700 -0.052 0.000 1.040 133 T CA 1.712 63.791 62.100 -0.034 0.000 1.141 133 T CB -0.555 68.296 68.868 -0.027 0.000 0.868 133 T HN 0.855 nan 8.240 nan 0.000 0.444 134 A N 1.306 124.118 122.820 -0.012 0.000 1.902 134 A HA -0.022 4.295 4.320 -0.005 0.000 0.217 134 A C 2.235 179.802 177.584 -0.029 0.000 1.181 134 A CA 1.266 53.294 52.037 -0.015 0.000 0.623 134 A CB -0.787 18.219 19.000 0.011 0.000 0.818 134 A HN 0.400 nan 8.150 nan 0.000 0.443 135 L N -0.024 121.195 121.223 -0.006 0.000 2.017 135 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 135 L C 2.287 179.112 176.870 -0.075 0.000 1.073 135 L CA 2.643 57.471 54.840 -0.019 0.000 0.745 135 L CB -0.605 41.448 42.059 -0.010 0.000 0.894 135 L HN 0.456 nan 8.230 nan 0.000 0.432 136 K N -1.378 118.875 120.400 -0.245 0.000 2.032 136 K HA -0.180 4.137 4.320 -0.005 0.000 0.209 136 K C 1.875 178.295 176.600 -0.300 0.000 1.048 136 K CA 2.017 57.927 56.287 -0.629 0.000 0.927 136 K CB -0.236 31.638 32.500 -1.044 0.000 0.712 136 K HN 0.422 nan 8.250 nan 0.000 0.441 137 T N 0.651 115.090 114.554 -0.192 0.000 2.684 137 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 137 T C 1.766 176.416 174.700 -0.083 0.000 1.036 137 T CA 1.448 63.477 62.100 -0.118 0.000 1.148 137 T CB -0.289 68.531 68.868 -0.080 0.000 0.863 137 T HN 0.096 nan 8.240 nan 0.000 0.436 138 V N 2.183 122.057 119.914 -0.068 0.000 2.427 138 V HA -0.141 3.976 4.120 -0.005 0.000 0.248 138 V C 2.669 178.743 176.094 -0.033 0.000 1.051 138 V CA 1.911 64.185 62.300 -0.043 0.000 1.048 138 V CB -0.454 31.348 31.823 -0.035 0.000 0.666 138 V HN 0.526 nan 8.190 nan 0.000 0.456 139 V N -1.638 118.256 119.914 -0.034 0.000 2.307 139 V HA -0.167 3.950 4.120 -0.005 0.000 0.245 139 V C 2.233 178.320 176.094 -0.012 0.000 1.045 139 V CA 2.265 64.564 62.300 -0.001 0.000 1.024 139 V CB -1.262 30.591 31.823 0.050 0.000 0.651 139 V HN 0.479 nan 8.190 nan 0.000 0.449 140 D N 0.768 121.140 120.400 -0.046 0.000 2.133 140 D HA -0.202 4.435 4.640 -0.005 0.000 0.195 140 D C 2.065 178.347 176.300 -0.029 0.000 0.997 140 D CA 2.162 56.137 54.000 -0.041 0.000 0.840 140 D CB -0.340 40.417 40.800 -0.072 0.000 0.947 140 D HN 0.524 nan 8.370 nan 0.000 0.452 141 K N 1.004 121.384 120.400 -0.034 0.000 2.097 141 K HA -0.019 4.298 4.320 -0.005 0.000 0.206 141 K C 1.816 178.405 176.600 -0.017 0.000 1.049 141 K CA 1.418 57.689 56.287 -0.026 0.000 0.933 141 K CB -0.521 31.962 32.500 -0.029 0.000 0.717 141 K HN 0.038 nan 8.250 nan 0.000 0.442 142 A N -0.020 122.793 122.820 -0.011 0.000 1.902 142 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 142 A C 2.316 179.902 177.584 0.003 0.000 1.181 142 A CA 1.871 53.907 52.037 -0.003 0.000 0.623 142 A CB -0.746 18.259 19.000 0.010 0.000 0.818 142 A HN 0.124 nan 8.150 nan 0.000 0.443 143 V N 0.884 120.802 119.914 0.006 0.000 2.358 143 V HA -0.206 3.911 4.120 -0.005 0.000 0.246 143 V C 2.949 179.045 176.094 0.003 0.000 1.047 143 V CA 2.276 64.582 62.300 0.010 0.000 1.035 143 V CB -0.767 31.065 31.823 0.014 0.000 0.658 143 V HN 0.812 nan 8.190 nan 0.000 0.452 144 S N -0.581 115.116 115.700 -0.004 0.000 2.453 144 S HA -0.120 4.347 4.470 -0.005 0.000 0.231 144 S C 1.866 176.461 174.600 -0.007 0.000 1.005 144 S CA 1.347 59.543 58.200 -0.007 0.000 0.949 144 S CB -0.357 62.835 63.200 -0.013 0.000 0.774 144 S HN 0.482 nan 8.310 nan 0.000 0.510 145 S N 0.795 116.489 115.700 -0.009 0.000 2.555 145 S HA 0.364 4.831 4.470 -0.005 0.000 0.230 145 S C 1.474 176.071 174.600 -0.006 0.000 0.978 145 S CA 0.601 58.794 58.200 -0.012 0.000 0.934 145 S CB -0.214 62.974 63.200 -0.020 0.000 0.766 145 S HN 1.110 nan 8.310 nan 0.000 0.533 146 G N 0.906 109.708 108.800 0.003 0.000 2.175 146 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.182 146 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.182 146 G C -0.009 174.904 174.900 0.021 0.000 1.003 146 G CA -0.564 44.544 45.100 0.013 0.000 0.666 146 G HN 0.456 nan 8.290 nan 0.000 0.506 147 I N 1.803 122.384 120.570 0.018 0.000 2.395 147 I HA 0.348 4.515 4.170 -0.005 0.000 0.289 147 I C 0.897 177.037 176.117 0.039 0.000 1.023 147 I CA -0.992 60.324 61.300 0.027 0.000 1.350 147 I CB 1.628 39.641 38.000 0.021 0.000 1.409 147 I HN -0.149 nan 8.210 nan 0.000 0.507 148 V N 7.531 127.476 119.914 0.051 0.000 2.479 148 V HA 0.070 4.187 4.120 -0.005 0.000 0.281 148 V C 0.252 176.381 176.094 0.060 0.000 1.031 148 V CA -0.217 62.118 62.300 0.058 0.000 1.038 148 V CB 1.025 32.890 31.823 0.071 0.000 0.981 148 V HN 0.406 nan 8.190 nan 0.000 0.478 149 V N 5.118 125.066 119.914 0.056 0.000 2.350 149 V HA 0.669 4.786 4.120 -0.005 0.000 0.285 149 V C 0.391 176.520 176.094 0.059 0.000 1.014 149 V CA -0.525 61.811 62.300 0.060 0.000 0.831 149 V CB 1.444 33.301 31.823 0.056 0.000 1.000 149 V HN 0.956 nan 8.190 nan 0.000 0.433 150 A N 4.313 127.172 122.820 0.065 0.000 2.276 150 A HA 0.924 5.241 4.320 -0.005 0.000 0.316 150 A C 0.120 177.741 177.584 0.060 0.000 1.229 150 A CA -0.188 51.887 52.037 0.063 0.000 0.851 150 A CB 1.025 20.069 19.000 0.072 0.000 1.165 150 A HN 1.270 nan 8.150 nan 0.000 0.513 151 A N 1.881 124.729 122.820 0.047 0.000 2.371 151 A HA 0.783 5.100 4.320 -0.005 0.000 0.311 151 A C 0.271 177.874 177.584 0.031 0.000 1.068 151 A CA -0.050 52.010 52.037 0.038 0.000 0.744 151 A CB 0.998 20.010 19.000 0.021 0.000 1.239 151 A HN 2.205 nan 8.150 nan 0.000 0.435 152 A N 1.081 123.925 122.820 0.041 0.000 2.511 152 A HA 0.486 4.803 4.320 -0.005 0.000 0.242 152 A C 1.380 178.965 177.584 0.002 0.000 1.069 152 A CA 0.404 52.466 52.037 0.042 0.000 0.763 152 A CB -0.056 18.984 19.000 0.066 0.000 1.001 152 A HN 2.084 nan 8.150 nan 0.000 0.498 153 A N 2.313 125.130 122.820 -0.005 0.000 2.014 153 A HA 0.456 4.773 4.320 -0.005 0.000 0.218 153 A C 1.460 179.010 177.584 -0.057 0.000 1.163 153 A CA 1.613 53.618 52.037 -0.055 0.000 0.652 153 A CB -0.768 18.193 19.000 -0.065 0.000 0.808 153 A HN 2.820 nan 8.150 nan 0.000 0.449 154 G N -1.676 107.121 108.800 -0.005 0.000 2.459 154 G HA2 0.063 4.019 3.960 -0.005 0.000 0.685 154 G HA3 0.063 4.019 3.960 -0.005 0.000 0.685 154 G C -0.803 174.131 174.900 0.056 0.000 1.303 154 G CA -0.319 44.783 45.100 0.004 0.000 0.907 154 G HN 0.377 nan 8.290 nan 0.000 0.632 155 N N 0.327 119.061 118.700 0.057 0.000 2.598 155 N HA 0.322 5.059 4.740 -0.005 0.000 0.309 155 N C 0.249 175.817 175.510 0.095 0.000 1.645 155 N CA -0.460 52.666 53.050 0.126 0.000 0.936 155 N CB 1.117 39.600 38.487 -0.007 0.000 1.323 155 N HN 0.383 nan 8.380 nan 0.000 0.497 156 E N 0.566 120.804 120.200 0.064 0.000 2.476 156 E HA 0.184 4.531 4.350 -0.005 0.000 0.196 156 E C 1.301 177.933 176.600 0.053 0.000 1.029 156 E CA -0.214 56.212 56.400 0.044 0.000 0.896 156 E CB 0.121 29.830 29.700 0.015 0.000 1.012 156 E HN 0.495 nan 8.360 nan 0.000 0.475 157 G N 1.897 110.742 108.800 0.075 0.000 2.601 157 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.252 157 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.252 157 G C 0.062 174.989 174.900 0.046 0.000 1.294 157 G CA 0.123 45.261 45.100 0.064 0.000 0.912 157 G HN 0.462 nan 8.290 nan 0.000 0.574 158 S N -1.874 113.874 115.700 0.079 0.000 2.532 158 S HA 0.761 5.228 4.470 -0.005 0.000 0.301 158 S C -0.228 174.441 174.600 0.115 0.000 1.083 158 S CA 0.589 58.866 58.200 0.128 0.000 1.025 158 S CB 2.212 65.578 63.200 0.276 0.000 1.056 158 S HN 2.088 nan 8.310 nan 0.000 0.494 159 S N 2.014 117.789 115.700 0.125 0.000 2.524 159 S HA 0.592 5.059 4.470 -0.005 0.000 0.227 159 S C 0.840 175.503 174.600 0.106 0.000 1.304 159 S CA 0.155 58.412 58.200 0.095 0.000 1.185 159 S CB -0.514 62.725 63.200 0.066 0.000 1.104 159 S HN 2.067 nan 8.310 nan 0.000 0.475 160 G N 3.870 112.729 108.800 0.098 0.000 2.672 160 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.324 160 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.324 160 G C 0.978 175.909 174.900 0.052 0.000 1.286 160 G CA 0.913 46.052 45.100 0.065 0.000 1.004 160 G HN 1.792 nan 8.290 nan 0.000 0.548 161 S N -0.837 114.850 115.700 -0.022 0.000 2.597 161 S HA 0.450 4.917 4.470 -0.005 0.000 0.224 161 S C 0.703 175.349 174.600 0.077 0.000 0.955 161 S CA 1.039 59.154 58.200 -0.143 0.000 0.933 161 S CB 0.322 63.387 63.200 -0.224 0.000 0.788 161 S HN 0.813 nan 8.310 nan 0.000 0.488 162 T N 2.881 117.518 114.554 0.139 0.000 2.856 162 T HA 0.357 4.704 4.350 -0.005 0.000 0.292 162 T C 0.067 174.863 174.700 0.160 0.000 0.980 162 T CA -0.141 62.035 62.100 0.127 0.000 1.091 162 T CB 1.348 70.258 68.868 0.070 0.000 0.936 162 T HN 0.366 nan 8.240 nan 0.000 0.503 163 S N 2.060 117.814 115.700 0.090 0.000 2.516 163 S HA 0.117 4.584 4.470 -0.005 0.000 0.282 163 S C 1.310 175.864 174.600 -0.078 0.000 1.286 163 S CA -0.366 57.800 58.200 -0.057 0.000 1.066 163 S CB 0.108 63.254 63.200 -0.090 0.000 0.884 163 S HN 0.854 nan 8.310 nan 0.000 0.491 164 T N 1.973 116.453 114.554 -0.124 0.000 3.134 164 T HA 0.251 4.598 4.350 -0.005 0.000 0.260 164 T C 0.217 174.837 174.700 -0.134 0.000 1.027 164 T CA -0.398 61.648 62.100 -0.090 0.000 0.913 164 T CB -0.267 68.572 68.868 -0.049 0.000 1.046 164 T HN 0.343 nan 8.240 nan 0.000 0.553 165 V N 2.445 122.238 119.914 -0.202 0.000 2.529 165 V HA 0.497 4.613 4.120 -0.005 0.000 0.292 165 V C 1.434 177.340 176.094 -0.313 0.000 1.028 165 V CA -0.134 62.024 62.300 -0.237 0.000 1.074 165 V CB 0.298 31.958 31.823 -0.271 0.000 0.958 165 V HN 0.638 nan 8.190 nan 0.000 0.481 166 G N 3.683 112.333 108.800 -0.251 0.000 2.535 166 G HA2 0.424 4.381 3.960 -0.005 0.000 0.282 166 G HA3 0.424 4.381 3.960 -0.005 0.000 0.282 166 G C -1.160 173.467 174.900 -0.455 0.000 1.350 166 G CA -0.424 44.533 45.100 -0.240 0.000 1.039 166 G HN 0.543 nan 8.290 nan 0.000 0.509 167 Y N -0.357 119.849 120.300 -0.157 0.000 2.361 167 Y HA 0.374 4.921 4.550 -0.004 0.000 0.332 167 Y C -1.265 174.527 175.900 -0.181 0.000 1.101 167 Y CA -2.115 55.827 58.100 -0.264 0.000 1.137 167 Y CB 2.532 40.838 38.460 -0.258 0.000 1.207 167 Y HN 0.299 nan 8.280 nan 0.000 0.463 168 P HA 0.088 nan 4.420 nan 0.000 0.261 168 P C 0.906 178.137 177.300 -0.115 0.000 1.268 168 P CA 0.653 63.740 63.100 -0.022 0.000 0.833 168 P CB 0.312 32.110 31.700 0.162 0.000 1.231 169 A N 1.361 124.095 122.820 -0.143 0.000 1.948 169 A HA -0.222 4.095 4.320 -0.005 0.000 0.220 169 A C 2.333 179.784 177.584 -0.222 0.000 1.177 169 A CA 1.706 53.660 52.037 -0.138 0.000 0.636 169 A CB -1.190 17.735 19.000 -0.125 0.000 0.815 169 A HN 0.116 nan 8.150 nan 0.000 0.449 170 K N -1.518 118.612 120.400 -0.451 0.000 2.103 170 K HA -0.131 4.185 4.320 -0.005 0.000 0.207 170 K C -0.368 176.085 176.600 -0.245 0.000 1.048 170 K CA 0.611 56.610 56.287 -0.480 0.000 0.930 170 K CB -0.242 31.708 32.500 -0.918 0.000 0.716 170 K HN 0.511 nan 8.250 nan 0.000 0.444 171 Y N 1.037 121.311 120.300 -0.043 0.000 2.610 171 Y HA 0.005 4.551 4.550 -0.006 0.000 0.332 171 Y C -1.549 174.348 175.900 -0.006 0.000 1.201 171 Y CA -2.388 55.720 58.100 0.013 0.000 1.465 171 Y CB -0.083 38.405 38.460 0.047 0.000 1.283 171 Y HN 0.093 nan 8.280 nan 0.000 0.563 172 P HA -0.210 nan 4.420 nan 0.000 0.217 172 P C 1.460 178.802 177.300 0.069 0.000 1.148 172 P CA 2.292 65.442 63.100 0.084 0.000 0.828 172 P CB 0.130 31.870 31.700 0.067 0.000 0.783 173 S N -1.739 114.010 115.700 0.082 0.000 2.423 173 S HA -0.064 4.403 4.470 -0.005 0.000 0.231 173 S C 1.108 175.742 174.600 0.057 0.000 1.014 173 S CA 0.964 59.196 58.200 0.054 0.000 0.965 173 S CB -1.748 61.474 63.200 0.037 0.000 0.785 173 S HN 0.288 nan 8.310 nan 0.000 0.495 174 T N 0.096 114.696 114.554 0.076 0.000 2.874 174 T HA 0.621 4.968 4.350 -0.005 0.000 0.281 174 T C -0.020 174.704 174.700 0.039 0.000 0.994 174 T CA -0.981 61.155 62.100 0.060 0.000 1.015 174 T CB 0.516 69.424 68.868 0.067 0.000 1.028 174 T HN 0.247 nan 8.240 nan 0.000 0.523 175 I N 1.846 122.438 120.570 0.037 0.000 2.291 175 I HA 0.421 4.588 4.170 -0.005 0.000 0.290 175 I C 0.759 176.887 176.117 0.019 0.000 1.050 175 I CA -0.819 60.498 61.300 0.029 0.000 1.245 175 I CB 0.615 38.639 38.000 0.040 0.000 1.405 175 I HN 0.846 nan 8.210 nan 0.000 0.478 176 A N 6.983 129.802 122.820 -0.002 0.000 2.409 176 A HA 0.569 4.886 4.320 -0.005 0.000 0.262 176 A C -0.237 177.342 177.584 -0.009 0.000 1.113 176 A CA -0.262 51.762 52.037 -0.023 0.000 0.790 176 A CB 0.450 19.411 19.000 -0.065 0.000 1.046 176 A HN 0.494 nan 8.150 nan 0.000 0.496 177 V N 3.321 123.237 119.914 0.004 0.000 2.378 177 V HA 0.591 4.708 4.120 -0.005 0.000 0.288 177 V C 0.935 177.042 176.094 0.021 0.000 1.016 177 V CA -0.049 62.266 62.300 0.025 0.000 0.840 177 V CB 1.241 33.097 31.823 0.055 0.000 0.994 177 V HN 1.146 nan 8.190 nan 0.000 0.431 178 G N 3.034 111.839 108.800 0.007 0.000 2.535 178 G HA2 0.731 4.688 3.960 -0.005 0.000 0.303 178 G HA3 0.731 4.688 3.960 -0.005 0.000 0.303 178 G C -0.499 174.416 174.900 0.025 0.000 1.237 178 G CA -0.224 44.875 45.100 -0.002 0.000 0.986 178 G HN 1.075 nan 8.290 nan 0.000 0.494 179 A N -0.722 122.102 122.820 0.005 0.000 2.343 179 A HA 0.714 5.031 4.320 -0.005 0.000 0.316 179 A C -0.184 177.368 177.584 -0.053 0.000 1.104 179 A CA -0.445 51.603 52.037 0.019 0.000 0.768 179 A CB 1.403 20.473 19.000 0.116 0.000 1.213 179 A HN 1.853 nan 8.150 nan 0.000 0.456 180 V N 0.797 120.715 119.914 0.006 0.000 2.960 180 V HA 0.783 4.900 4.120 -0.005 0.000 0.315 180 V C -0.155 175.973 176.094 0.056 0.000 1.087 180 V CA -0.931 61.384 62.300 0.024 0.000 0.982 180 V CB 1.734 33.605 31.823 0.080 0.000 1.039 180 V HN 1.042 nan 8.190 nan 0.000 0.437 181 N N 1.117 119.842 118.700 0.041 0.000 2.495 181 N HA 0.271 5.008 4.740 -0.005 0.000 0.294 181 N C 1.140 176.676 175.510 0.044 0.000 1.276 181 N CA -0.015 53.072 53.050 0.061 0.000 0.973 181 N CB 0.322 38.806 38.487 -0.005 0.000 1.143 181 N HN 0.927 nan 8.380 nan 0.000 0.589 182 S N -2.043 113.569 115.700 -0.147 0.000 2.515 182 S HA -0.031 4.436 4.470 -0.005 0.000 0.231 182 S C 0.806 175.330 174.600 -0.126 0.000 0.987 182 S CA 0.379 58.409 58.200 -0.284 0.000 0.936 182 S CB -0.695 61.995 63.200 -0.850 0.000 0.766 182 S HN 0.486 nan 8.310 nan 0.000 0.528 183 S N 2.043 117.691 115.700 -0.086 0.000 2.605 183 S HA 0.250 4.716 4.470 -0.005 0.000 0.217 183 S C 0.173 174.754 174.600 -0.031 0.000 0.958 183 S CA -0.239 57.928 58.200 -0.054 0.000 0.919 183 S CB -0.346 62.822 63.200 -0.053 0.000 0.780 183 S HN 0.552 nan 8.310 nan 0.000 0.507 184 N N 1.575 120.270 118.700 -0.009 0.000 2.782 184 N HA -0.156 4.581 4.740 -0.005 0.000 0.251 184 N C -0.528 174.997 175.510 0.026 0.000 1.101 184 N CA 0.739 53.789 53.050 -0.000 0.000 0.764 184 N CB -1.296 37.163 38.487 -0.046 0.000 1.122 184 N HN 0.605 nan 8.380 nan 0.000 0.561 185 Q N 0.254 120.077 119.800 0.038 0.000 2.259 185 Q HA 0.236 4.572 4.340 -0.005 0.000 0.249 185 Q C 0.655 176.716 176.000 0.101 0.000 0.914 185 Q CA -0.592 55.262 55.803 0.085 0.000 0.904 185 Q CB 1.492 30.239 28.738 0.015 0.000 1.213 185 Q HN 0.203 nan 8.270 nan 0.000 0.428 186 R N 1.414 122.002 120.500 0.147 0.000 2.484 186 R HA 0.172 4.509 4.340 -0.005 0.000 0.293 186 R C -0.694 175.481 176.300 -0.209 0.000 1.023 186 R CA -0.042 55.981 56.100 -0.128 0.000 1.037 186 R CB 0.327 30.344 30.300 -0.471 0.000 0.951 186 R HN 0.680 nan 8.270 nan 0.000 0.418 187 A N 3.485 126.104 122.820 -0.336 0.000 2.477 187 A HA 0.074 4.391 4.320 -0.005 0.000 0.246 187 A C 1.289 178.546 177.584 -0.545 0.000 1.078 187 A CA 0.251 51.952 52.037 -0.560 0.000 0.770 187 A CB 0.449 18.712 19.000 -1.228 0.000 1.011 187 A HN 1.020 nan 8.150 nan 0.000 0.494 188 S N 1.694 117.184 115.700 -0.350 0.000 2.469 188 S HA -0.173 4.294 4.470 -0.005 0.000 0.238 188 S C 1.222 175.755 174.600 -0.112 0.000 0.998 188 S CA 1.598 59.690 58.200 -0.179 0.000 0.957 188 S CB -0.713 62.447 63.200 -0.067 0.000 0.764 188 S HN 1.104 nan 8.310 nan 0.000 0.514 189 F N 1.820 121.767 119.950 -0.004 0.000 2.512 189 F HA 0.431 4.955 4.527 -0.005 0.000 0.296 189 F C 0.998 176.789 175.800 -0.016 0.000 1.110 189 F CA -0.516 57.482 58.000 -0.004 0.000 1.446 189 F CB -1.154 37.848 39.000 0.003 0.000 1.092 189 F HN 0.122 nan 8.300 nan 0.000 0.554 190 S N 1.583 117.204 115.700 -0.131 0.000 2.546 190 S HA 0.122 4.589 4.470 -0.005 0.000 0.290 190 S C 0.512 175.097 174.600 -0.025 0.000 1.262 190 S CA -0.380 57.808 58.200 -0.020 0.000 1.083 190 S CB -0.272 62.806 63.200 -0.204 0.000 0.859 190 S HN 0.387 nan 8.310 nan 0.000 0.495 191 S N 3.459 119.157 115.700 -0.002 0.000 2.566 191 S HA 0.493 4.960 4.470 -0.005 0.000 0.280 191 S C 0.239 174.727 174.600 -0.187 0.000 1.343 191 S CA 0.012 58.166 58.200 -0.076 0.000 1.036 191 S CB 0.667 63.820 63.200 -0.079 0.000 0.866 191 S HN 0.996 nan 8.310 nan 0.000 0.526 192 A N 0.971 123.614 122.820 -0.294 0.000 2.454 192 A HA 0.956 5.273 4.320 -0.005 0.000 0.302 192 A C 0.086 177.141 177.584 -0.881 0.000 1.079 192 A CA -0.104 51.561 52.037 -0.620 0.000 0.731 192 A CB 1.704 20.319 19.000 -0.641 0.000 1.299 192 A HN 1.316 nan 8.150 nan 0.000 0.413 193 G N -0.933 107.092 108.800 -1.291 0.000 2.336 193 G HA2 0.493 4.450 3.960 -0.005 0.000 0.300 193 G HA3 0.493 4.450 3.960 -0.005 0.000 0.300 193 G C 0.437 175.011 174.900 -0.544 0.000 1.375 193 G CA 0.480 44.985 45.100 -0.992 0.000 0.885 193 G HN 1.762 nan 8.290 nan 0.000 0.599 194 S N -0.969 114.636 115.700 -0.157 0.000 2.515 194 S HA -0.023 4.444 4.470 -0.005 0.000 0.231 194 S C 1.509 176.066 174.600 -0.071 0.000 0.987 194 S CA 1.830 60.014 58.200 -0.027 0.000 0.936 194 S CB -0.002 63.238 63.200 0.066 0.000 0.766 194 S HN 0.562 nan 8.310 nan 0.000 0.528 195 E N 1.316 121.444 120.200 -0.120 0.000 2.268 195 E HA 0.184 4.531 4.350 -0.005 0.000 0.195 195 E C 0.407 176.942 176.600 -0.109 0.000 0.995 195 E CA 0.052 56.386 56.400 -0.109 0.000 0.836 195 E CB -0.394 29.214 29.700 -0.152 0.000 0.763 195 E HN 0.541 nan 8.360 nan 0.000 0.491 196 L N 1.704 122.841 121.223 -0.144 0.000 2.525 196 L HA -0.097 4.240 4.340 -0.005 0.000 0.278 196 L C 0.722 177.562 176.870 -0.050 0.000 1.218 196 L CA 0.338 55.110 54.840 -0.113 0.000 0.878 196 L CB 0.488 42.454 42.059 -0.155 0.000 1.127 196 L HN 0.154 nan 8.230 nan 0.000 0.492 197 D N 1.521 121.907 120.400 -0.024 0.000 2.856 197 D HA 0.123 4.760 4.640 -0.005 0.000 0.283 197 D C 0.107 176.421 176.300 0.024 0.000 1.051 197 D CA 0.821 54.824 54.000 0.005 0.000 0.965 197 D CB 0.768 41.574 40.800 0.009 0.000 1.201 197 D HN 0.346 nan 8.370 nan 0.000 0.474 198 V N -2.120 117.809 119.914 0.026 0.000 3.206 198 V HA 0.642 4.759 4.120 -0.005 0.000 0.305 198 V C -1.018 175.101 176.094 0.042 0.000 1.257 198 V CA -1.036 61.289 62.300 0.042 0.000 1.057 198 V CB 2.699 34.550 31.823 0.047 0.000 1.075 198 V HN -0.176 nan 8.190 nan 0.000 0.443 199 M N 1.378 121.011 119.600 0.055 0.000 2.664 199 M HA 0.974 5.451 4.480 -0.005 0.000 0.314 199 M C -0.196 176.124 176.300 0.033 0.000 1.200 199 M CA -0.403 54.929 55.300 0.053 0.000 0.916 199 M CB 1.786 34.444 32.600 0.098 0.000 1.717 199 M HN 1.370 nan 8.290 nan 0.000 0.470 200 A N 1.463 124.289 122.820 0.009 0.000 2.610 200 A HA 0.848 5.165 4.320 -0.005 0.000 0.291 200 A C -2.910 174.596 177.584 -0.130 0.000 1.086 200 A CA -1.345 50.650 52.037 -0.069 0.000 0.677 200 A CB 1.239 20.219 19.000 -0.034 0.000 1.278 200 A HN 0.501 nan 8.150 nan 0.000 0.414 201 P HA 0.281 nan 4.420 nan 0.000 0.263 201 P C 0.663 177.910 177.300 -0.088 0.000 1.195 201 P CA 0.961 63.922 63.100 -0.230 0.000 0.762 201 P CB 0.673 32.077 31.700 -0.493 0.000 0.799 202 G N 1.868 110.736 108.800 0.113 0.000 4.530 202 G HA2 0.290 4.247 3.960 -0.005 0.000 0.284 202 G HA3 0.290 4.247 3.960 -0.005 0.000 0.284 202 G C -0.760 174.336 174.900 0.327 0.000 1.008 202 G CA 0.022 45.257 45.100 0.225 0.000 0.770 202 G HN 0.390 nan 8.290 nan 0.000 0.424 203 V N 0.732 120.834 119.914 0.314 0.000 2.407 203 V HA 0.618 4.735 4.120 -0.005 0.000 0.291 203 V C 0.795 177.097 176.094 0.347 0.000 1.018 203 V CA -0.128 62.367 62.300 0.325 0.000 0.842 203 V CB 1.274 33.239 31.823 0.236 0.000 0.996 203 V HN 0.499 nan 8.190 nan 0.000 0.426 204 S N 4.732 120.603 115.700 0.285 0.000 3.797 204 S HA -0.127 4.340 4.470 -0.005 0.000 0.374 204 S C -0.137 174.645 174.600 0.303 0.000 0.970 204 S CA -0.038 58.321 58.200 0.264 0.000 1.177 204 S CB -0.921 62.418 63.200 0.231 0.000 0.891 204 S HN 0.501 nan 8.310 nan 0.000 0.491 205 I N 2.964 123.693 120.570 0.265 0.000 2.301 205 I HA 0.297 4.464 4.170 -0.005 0.000 0.292 205 I C 0.902 177.157 176.117 0.230 0.000 1.046 205 I CA -0.062 61.368 61.300 0.217 0.000 1.282 205 I CB 1.015 39.182 38.000 0.280 0.000 1.409 205 I HN 0.416 nan 8.210 nan 0.000 0.484 206 Q N 4.021 123.888 119.800 0.111 0.000 2.288 206 Q HA 0.468 4.804 4.340 -0.005 0.000 0.254 206 Q C -0.019 175.924 176.000 -0.095 0.000 0.932 206 Q CA 0.117 55.955 55.803 0.060 0.000 0.902 206 Q CB 2.279 31.041 28.738 0.040 0.000 1.203 206 Q HN 0.761 nan 8.270 nan 0.000 0.415 207 S N 0.325 115.905 115.700 -0.200 0.000 2.694 207 S HA 0.387 4.854 4.470 -0.005 0.000 0.273 207 S C -1.195 173.310 174.600 -0.158 0.000 1.180 207 S CA -0.402 57.580 58.200 -0.364 0.000 0.864 207 S CB 0.757 63.411 63.200 -0.909 0.000 1.198 207 S HN 0.635 nan 8.310 nan 0.000 0.499 208 T N 1.431 115.851 114.554 -0.223 0.000 2.901 208 T HA 0.617 4.964 4.350 -0.005 0.000 0.301 208 T C -0.185 174.411 174.700 -0.174 0.000 1.012 208 T CA -0.309 61.602 62.100 -0.316 0.000 1.135 208 T CB -0.151 68.308 68.868 -0.683 0.000 0.936 208 T HN 0.479 nan 8.240 nan 0.000 0.539 209 L N 3.245 124.412 121.223 -0.094 0.000 2.354 209 L HA 0.526 4.862 4.340 -0.005 0.000 0.264 209 L C -2.445 174.478 176.870 0.087 0.000 1.008 209 L CA -3.147 51.712 54.840 0.031 0.000 0.819 209 L CB 2.400 44.471 42.059 0.021 0.000 1.339 209 L HN 0.410 nan 8.230 nan 0.000 0.420 210 P HA 0.086 nan 4.420 nan 0.000 0.266 210 P C 0.622 177.926 177.300 0.007 0.000 1.193 210 P CA 0.635 63.777 63.100 0.069 0.000 0.770 210 P CB 0.581 32.318 31.700 0.060 0.000 0.836 211 G N 1.521 110.296 108.800 -0.041 0.000 2.159 211 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.227 211 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.227 211 G C 0.740 175.515 174.900 -0.209 0.000 0.986 211 G CA 0.238 45.282 45.100 -0.093 0.000 0.651 211 G HN 1.047 nan 8.290 nan 0.000 0.523 212 G N -1.261 107.293 108.800 -0.411 0.000 2.147 212 G HA2 0.147 4.104 3.960 -0.005 0.000 0.244 212 G HA3 0.147 4.104 3.960 -0.005 0.000 0.244 212 G C 0.712 175.235 174.900 -0.630 0.000 1.005 212 G CA 1.607 46.211 45.100 -0.825 0.000 0.713 212 G HN 2.392 nan 8.290 nan 0.000 0.515 213 T N -2.486 111.819 114.554 -0.416 0.000 2.870 213 T HA 0.815 5.162 4.350 -0.005 0.000 0.277 213 T C -0.468 173.917 174.700 -0.524 0.000 1.000 213 T CA -0.891 61.012 62.100 -0.329 0.000 0.982 213 T CB 2.153 70.962 68.868 -0.099 0.000 1.249 213 T HN 0.588 nan 8.240 nan 0.000 0.589 214 Y N -1.646 118.695 120.300 0.068 0.000 2.534 214 Y HA 0.716 5.263 4.550 -0.005 0.000 0.345 214 Y C 0.387 176.275 175.900 -0.019 0.000 1.031 214 Y CA -0.870 57.245 58.100 0.025 0.000 1.022 214 Y CB 2.623 41.091 38.460 0.015 0.000 1.292 214 Y HN 1.260 nan 8.280 nan 0.000 0.459 215 G N 0.090 108.947 108.800 0.095 0.000 2.601 215 G HA2 0.657 4.614 3.960 -0.005 0.000 0.291 215 G HA3 0.657 4.614 3.960 -0.005 0.000 0.291 215 G C -2.098 172.771 174.900 -0.051 0.000 1.456 215 G CA -0.524 44.557 45.100 -0.031 0.000 0.804 215 G HN 0.788 nan 8.290 nan 0.000 0.499 216 A N -0.146 122.621 122.820 -0.090 0.000 2.324 216 A HA 0.899 5.216 4.320 -0.005 0.000 0.330 216 A C -1.489 176.028 177.584 -0.111 0.000 1.165 216 A CA -0.525 51.523 52.037 0.018 0.000 0.813 216 A CB 1.082 20.139 19.000 0.096 0.000 1.197 216 A HN 0.699 nan 8.150 nan 0.000 0.484 217 Y N 0.505 120.802 120.300 -0.005 0.000 2.634 217 Y HA 0.525 5.072 4.550 -0.005 0.000 0.340 217 Y C -0.108 175.778 175.900 -0.022 0.000 1.058 217 Y CA -1.760 56.258 58.100 -0.138 0.000 1.081 217 Y CB 1.951 40.133 38.460 -0.464 0.000 1.295 217 Y HN 0.687 nan 8.280 nan 0.000 0.487 218 N N -0.152 118.626 118.700 0.129 0.000 2.292 218 N HA 0.774 5.511 4.740 -0.005 0.000 0.303 218 N C -0.604 174.858 175.510 -0.080 0.000 1.140 218 N CA -0.490 52.625 53.050 0.108 0.000 0.788 218 N CB 2.255 40.810 38.487 0.113 0.000 1.361 218 N HN 0.871 nan 8.380 nan 0.000 0.489 219 G N -1.363 107.469 108.800 0.053 0.000 2.347 219 G HA2 0.082 4.039 3.960 -0.005 0.000 0.303 219 G HA3 0.082 4.039 3.960 -0.005 0.000 0.303 219 G C 0.409 175.448 174.900 0.231 0.000 1.481 219 G CA -0.100 44.955 45.100 -0.075 0.000 0.914 219 G HN 0.454 nan 8.290 nan 0.000 0.638 220 T N -2.138 112.563 114.554 0.246 0.000 2.962 220 T HA -0.148 4.199 4.350 -0.005 0.000 0.270 220 T C 2.544 177.328 174.700 0.141 0.000 1.088 220 T CA 2.552 64.770 62.100 0.197 0.000 1.127 220 T CB -1.007 67.951 68.868 0.149 0.000 0.883 220 T HN 1.482 nan 8.240 nan 0.000 0.493 221 C N 0.591 119.962 119.300 0.118 0.000 2.419 221 C HA 0.184 4.641 4.460 -0.005 0.000 0.281 221 C C 2.443 177.492 174.990 0.098 0.000 1.336 221 C CA 0.089 59.176 59.018 0.116 0.000 1.770 221 C CB -1.674 26.152 27.740 0.143 0.000 1.929 221 C HN 0.342 nan 8.230 nan 0.000 0.509 222 M N 1.915 121.592 119.600 0.129 0.000 2.388 222 M HA 0.219 4.696 4.480 -0.005 0.000 0.265 222 M C 2.494 178.966 176.300 0.287 0.000 1.088 222 M CA 1.479 56.898 55.300 0.198 0.000 1.134 222 M CB -0.783 31.959 32.600 0.237 0.000 1.384 222 M HN 0.443 nan 8.290 nan 0.000 0.447 223 A N -0.553 122.412 122.820 0.241 0.000 1.898 223 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 223 A C 2.241 179.968 177.584 0.238 0.000 1.181 223 A CA 2.120 54.294 52.037 0.228 0.000 0.620 223 A CB -1.230 17.851 19.000 0.134 0.000 0.819 223 A HN 0.433 nan 8.150 nan 0.000 0.442 224 T N 1.085 115.739 114.554 0.167 0.000 2.624 224 T HA -0.127 4.220 4.350 -0.005 0.000 0.268 224 T C -0.244 174.531 174.700 0.125 0.000 1.041 224 T CA 1.932 64.109 62.100 0.129 0.000 1.159 224 T CB -1.337 67.593 68.868 0.104 0.000 0.863 224 T HN 0.503 nan 8.240 nan 0.000 0.434 225 P HA -0.093 nan 4.420 nan 0.000 0.220 225 P C 0.807 178.107 177.300 0.001 0.000 1.148 225 P CA 1.364 64.482 63.100 0.030 0.000 0.803 225 P CB -0.211 31.474 31.700 -0.024 0.000 0.782 226 H N -0.493 118.598 119.070 0.035 0.000 2.352 226 H HA -0.085 4.468 4.556 -0.005 0.000 0.299 226 H C 1.975 177.328 175.328 0.041 0.000 1.097 226 H CA 1.471 57.536 56.048 0.028 0.000 1.311 226 H CB -0.901 28.872 29.762 0.018 0.000 1.377 226 H HN -0.067 nan 8.280 nan 0.000 0.504 227 V N 0.211 120.229 119.914 0.173 0.000 2.488 227 V HA -0.145 3.972 4.120 -0.005 0.000 0.246 227 V C 2.507 178.660 176.094 0.098 0.000 1.046 227 V CA 1.312 63.685 62.300 0.121 0.000 1.053 227 V CB -0.811 31.073 31.823 0.103 0.000 0.679 227 V HN 0.561 nan 8.190 nan 0.000 0.458 228 A N 0.812 123.685 122.820 0.089 0.000 1.902 228 A HA -0.086 4.231 4.320 -0.005 0.000 0.217 228 A C 2.404 180.033 177.584 0.076 0.000 1.181 228 A CA 1.961 54.047 52.037 0.081 0.000 0.623 228 A CB -1.195 17.850 19.000 0.076 0.000 0.818 228 A HN 0.510 nan 8.150 nan 0.000 0.443 229 G N -0.592 108.245 108.800 0.062 0.000 2.408 229 G HA2 0.033 3.990 3.960 -0.005 0.000 0.217 229 G HA3 0.033 3.990 3.960 -0.005 0.000 0.217 229 G C 1.734 176.683 174.900 0.081 0.000 1.150 229 G CA 1.383 46.519 45.100 0.060 0.000 0.776 229 G HN 0.787 nan 8.290 nan 0.000 0.542 230 A N 1.354 124.228 122.820 0.089 0.000 1.908 230 A HA 0.167 4.484 4.320 -0.005 0.000 0.218 230 A C 2.835 180.475 177.584 0.094 0.000 1.181 230 A CA 2.431 54.524 52.037 0.093 0.000 0.627 230 A CB -0.882 18.177 19.000 0.097 0.000 0.818 230 A HN 0.829 nan 8.150 nan 0.000 0.445 231 A N -0.244 122.633 122.820 0.095 0.000 1.908 231 A HA 0.122 4.439 4.320 -0.005 0.000 0.218 231 A C 2.510 180.148 177.584 0.090 0.000 1.181 231 A CA 2.237 54.334 52.037 0.100 0.000 0.627 231 A CB -1.019 18.038 19.000 0.096 0.000 0.818 231 A HN 1.109 nan 8.150 nan 0.000 0.445 232 A N -0.293 122.577 122.820 0.084 0.000 1.902 232 A HA -0.032 4.285 4.320 -0.005 0.000 0.217 232 A C 2.183 179.808 177.584 0.068 0.000 1.181 232 A CA 1.471 53.554 52.037 0.077 0.000 0.623 232 A CB -0.600 18.447 19.000 0.079 0.000 0.818 232 A HN 0.475 nan 8.150 nan 0.000 0.443 233 L N -0.643 120.627 121.223 0.079 0.000 2.017 233 L HA -0.203 4.134 4.340 -0.005 0.000 0.208 233 L C 2.524 179.400 176.870 0.009 0.000 1.073 233 L CA 1.463 56.349 54.840 0.076 0.000 0.745 233 L CB -0.553 41.566 42.059 0.100 0.000 0.894 233 L HN 0.378 nan 8.230 nan 0.000 0.432 234 I N -0.353 120.234 120.570 0.028 0.000 2.208 234 I HA -0.327 3.840 4.170 -0.005 0.000 0.245 234 I C 2.378 178.451 176.117 -0.072 0.000 1.097 234 I CA 1.421 62.725 61.300 0.008 0.000 1.363 234 I CB -0.195 37.884 38.000 0.132 0.000 1.051 234 I HN 0.227 nan 8.210 nan 0.000 0.413 235 L N 0.199 121.417 121.223 -0.007 0.000 2.217 235 L HA -0.137 4.200 4.340 -0.005 0.000 0.211 235 L C 2.711 179.530 176.870 -0.085 0.000 1.107 235 L CA 1.253 56.077 54.840 -0.026 0.000 0.783 235 L CB -0.501 41.583 42.059 0.042 0.000 0.919 235 L HN 0.359 nan 8.230 nan 0.000 0.442 236 S N -0.476 115.185 115.700 -0.064 0.000 2.423 236 S HA -0.220 4.247 4.470 -0.005 0.000 0.231 236 S C 1.944 176.440 174.600 -0.174 0.000 1.014 236 S CA 1.043 59.221 58.200 -0.038 0.000 0.965 236 S CB -0.132 63.106 63.200 0.063 0.000 0.785 236 S HN 0.423 nan 8.310 nan 0.000 0.495 237 K N 0.577 120.683 120.400 -0.490 0.000 2.242 237 K HA 0.073 4.390 4.320 -0.005 0.000 0.200 237 K C -0.280 175.656 176.600 -1.106 0.000 1.050 237 K CA 0.460 56.083 56.287 -1.107 0.000 0.981 237 K CB 0.145 31.735 32.500 -1.516 0.000 0.795 237 K HN 0.538 nan 8.250 nan 0.000 0.477 238 H N 0.740 119.416 119.070 -0.656 0.000 2.423 238 H HA 0.183 4.738 4.556 -0.003 0.000 0.237 238 H C -2.126 172.946 175.328 -0.427 0.000 1.391 238 H CA -1.809 53.764 56.048 -0.792 0.000 1.453 238 H CB 1.453 30.047 29.762 -1.947 0.000 1.484 238 H HN 0.148 nan 8.280 nan 0.000 0.505 239 P HA -0.139 nan 4.420 nan 0.000 0.230 239 P C 1.234 178.554 177.300 0.033 0.000 1.158 239 P CA 1.051 64.126 63.100 -0.041 0.000 0.769 239 P CB 0.320 31.998 31.700 -0.037 0.000 0.807 240 T N -6.963 107.634 114.554 0.071 0.000 3.081 240 T HA 0.047 4.394 4.350 -0.005 0.000 0.250 240 T C 0.381 175.252 174.700 0.285 0.000 1.100 240 T CA -0.491 61.702 62.100 0.154 0.000 1.038 240 T CB -0.523 68.439 68.868 0.156 0.000 0.962 240 T HN -0.157 nan 8.240 nan 0.000 0.516 241 W N 4.338 125.662 121.300 0.040 0.000 2.216 241 W HA 0.433 5.090 4.660 -0.005 0.000 0.326 241 W C 1.142 177.667 176.519 0.010 0.000 1.319 241 W CA -1.227 56.125 57.345 0.013 0.000 1.213 241 W CB 0.123 29.583 29.460 -0.000 0.000 1.171 241 W HN 0.210 nan 8.180 nan 0.000 0.557 242 T N 0.177 114.833 114.554 0.170 0.000 2.788 242 T HA 0.021 4.367 4.350 -0.005 0.000 0.287 242 T C 1.386 176.141 174.700 0.091 0.000 1.007 242 T CA -0.199 61.958 62.100 0.094 0.000 1.005 242 T CB 0.740 69.627 68.868 0.032 0.000 1.012 242 T HN 0.463 nan 8.240 nan 0.000 0.530 243 N N 1.173 119.912 118.700 0.065 0.000 2.205 243 N HA -0.138 4.599 4.740 -0.005 0.000 0.186 243 N C 1.993 177.523 175.510 0.034 0.000 1.015 243 N CA 1.631 54.716 53.050 0.059 0.000 0.862 243 N CB -1.197 37.317 38.487 0.046 0.000 0.986 243 N HN 0.788 nan 8.380 nan 0.000 0.429 244 A N 0.568 123.392 122.820 0.007 0.000 1.930 244 A HA -0.114 4.203 4.320 -0.005 0.000 0.217 244 A C 2.273 179.822 177.584 -0.058 0.000 1.175 244 A CA 1.199 53.224 52.037 -0.020 0.000 0.627 244 A CB -0.602 18.380 19.000 -0.030 0.000 0.815 244 A HN 0.416 nan 8.150 nan 0.000 0.443 245 Q N -0.522 119.224 119.800 -0.090 0.000 2.083 245 Q HA -0.087 4.250 4.340 -0.005 0.000 0.198 245 Q C 2.154 178.060 176.000 -0.156 0.000 0.969 245 Q CA 1.505 57.171 55.803 -0.227 0.000 0.838 245 Q CB -0.284 28.215 28.738 -0.399 0.000 0.900 245 Q HN 0.495 nan 8.270 nan 0.000 0.436 246 V N 1.018 120.959 119.914 0.044 0.000 2.255 246 V HA -0.333 3.784 4.120 -0.005 0.000 0.247 246 V C 2.339 178.477 176.094 0.073 0.000 1.051 246 V CA 2.258 64.649 62.300 0.152 0.000 1.018 246 V CB -0.667 31.265 31.823 0.181 0.000 0.641 246 V HN 0.350 nan 8.190 nan 0.000 0.445 247 R N 0.248 120.772 120.500 0.040 0.000 2.094 247 R HA -0.272 4.065 4.340 -0.005 0.000 0.239 247 R C 2.167 178.467 176.300 0.000 0.000 1.137 247 R CA 2.537 58.653 56.100 0.026 0.000 0.943 247 R CB -0.613 29.698 30.300 0.018 0.000 0.850 247 R HN 0.637 nan 8.270 nan 0.000 0.433 248 D N -0.256 120.120 120.400 -0.040 0.000 2.104 248 D HA -0.188 4.449 4.640 -0.005 0.000 0.194 248 D C 1.948 178.213 176.300 -0.059 0.000 0.994 248 D CA 1.304 55.267 54.000 -0.062 0.000 0.830 248 D CB 0.061 40.793 40.800 -0.114 0.000 0.959 248 D HN 0.096 nan 8.370 nan 0.000 0.452 249 R N -0.186 120.268 120.500 -0.077 0.000 2.081 249 R HA -0.079 4.258 4.340 -0.005 0.000 0.235 249 R C 2.249 178.568 176.300 0.031 0.000 1.131 249 R CA 0.485 56.568 56.100 -0.029 0.000 0.960 249 R CB -0.917 29.387 30.300 0.006 0.000 0.856 249 R HN 0.335 nan 8.270 nan 0.000 0.436 250 L N 1.266 122.520 121.223 0.051 0.000 2.046 250 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 250 L C 2.101 178.998 176.870 0.045 0.000 1.077 250 L CA 1.758 56.634 54.840 0.060 0.000 0.747 250 L CB -0.981 41.118 42.059 0.066 0.000 0.896 250 L HN 0.274 nan 8.230 nan 0.000 0.432 251 E N -0.699 119.520 120.200 0.032 0.000 2.076 251 E HA -0.115 4.232 4.350 -0.005 0.000 0.190 251 E C 2.173 178.791 176.600 0.029 0.000 0.979 251 E CA 1.243 57.662 56.400 0.032 0.000 0.807 251 E CB 0.024 29.737 29.700 0.023 0.000 0.761 251 E HN 0.506 nan 8.360 nan 0.000 0.454 252 S N 0.665 116.373 115.700 0.013 0.000 2.428 252 S HA -0.090 4.377 4.470 -0.005 0.000 0.230 252 S C 2.055 176.666 174.600 0.018 0.000 1.014 252 S CA 1.328 59.532 58.200 0.007 0.000 0.957 252 S CB -0.369 62.820 63.200 -0.018 0.000 0.784 252 S HN 0.268 nan 8.310 nan 0.000 0.499 253 T N -0.726 113.845 114.554 0.027 0.000 3.105 253 T HA 0.645 4.991 4.350 -0.005 0.000 0.253 253 T C 0.553 175.280 174.700 0.046 0.000 1.047 253 T CA 0.047 62.169 62.100 0.036 0.000 0.944 253 T CB -0.102 68.791 68.868 0.043 0.000 1.016 253 T HN 0.534 nan 8.240 nan 0.000 0.544 254 A N 1.598 124.448 122.820 0.051 0.000 2.425 254 A HA 0.480 4.797 4.320 -0.005 0.000 0.242 254 A C 0.615 178.237 177.584 0.063 0.000 1.077 254 A CA -0.256 51.814 52.037 0.055 0.000 0.781 254 A CB -0.151 18.884 19.000 0.058 0.000 1.020 254 A HN 0.392 nan 8.150 nan 0.000 0.494 255 T N 2.629 117.213 114.554 0.049 0.000 2.738 255 T HA 0.214 4.561 4.350 -0.005 0.000 0.293 255 T C -0.081 174.649 174.700 0.050 0.000 0.913 255 T CA 0.455 62.585 62.100 0.049 0.000 1.103 255 T CB -0.539 68.341 68.868 0.020 0.000 0.880 255 T HN 0.425 nan 8.240 nan 0.000 0.526 256 Y N 4.269 124.549 120.300 -0.034 0.000 2.810 256 Y HA 0.018 4.567 4.550 -0.002 0.000 0.332 256 Y C 0.556 176.385 175.900 -0.118 0.000 1.243 256 Y CA 0.036 58.105 58.100 -0.052 0.000 1.537 256 Y CB 0.177 38.614 38.460 -0.038 0.000 1.265 256 Y HN 0.632 nan 8.280 nan 0.000 0.572 257 L N 5.373 126.109 121.223 -0.812 0.000 2.920 257 L HA 0.445 4.782 4.340 -0.005 0.000 0.257 257 L C 0.912 177.037 176.870 -1.241 0.000 1.150 257 L CA 0.394 54.675 54.840 -0.931 0.000 0.959 257 L CB 0.154 41.633 42.059 -0.967 0.000 1.321 257 L HN 0.967 nan 8.230 nan 0.000 0.555 258 G N 0.231 108.150 108.800 -1.467 0.000 2.325 258 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.285 258 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.285 258 G C -1.145 173.690 174.900 -0.108 0.000 1.303 258 G CA -0.850 43.847 45.100 -0.671 0.000 0.970 258 G HN -0.022 nan 8.290 nan 0.000 0.490 259 N N 0.515 119.341 118.700 0.210 0.000 2.223 259 N HA 0.081 4.818 4.740 -0.005 0.000 0.271 259 N C 1.950 177.662 175.510 0.336 0.000 1.315 259 N CA 1.080 54.321 53.050 0.317 0.000 0.835 259 N CB 1.048 39.788 38.487 0.421 0.000 1.066 259 N HN 1.123 nan 8.380 nan 0.000 0.486 260 S N 3.727 119.575 115.700 0.247 0.000 2.474 260 S HA -0.149 4.318 4.470 -0.005 0.000 0.235 260 S C 1.779 176.450 174.600 0.118 0.000 0.997 260 S CA 0.260 58.568 58.200 0.181 0.000 0.949 260 S CB -0.507 62.780 63.200 0.145 0.000 0.766 260 S HN 0.617 nan 8.310 nan 0.000 0.517 261 F N 1.604 121.527 119.950 -0.046 0.000 2.202 261 F HA -0.036 4.487 4.527 -0.006 0.000 0.301 261 F C 1.560 177.110 175.800 -0.417 0.000 1.082 261 F CA 1.194 59.033 58.000 -0.268 0.000 1.313 261 F CB -0.189 38.567 39.000 -0.406 0.000 1.024 261 F HN 0.190 nan 8.300 nan 0.000 0.495 262 Y N -3.408 116.887 120.300 -0.010 0.000 2.507 262 Y HA 0.112 4.658 4.550 -0.006 0.000 0.263 262 Y C 0.769 176.394 175.900 -0.459 0.000 1.093 262 Y CA 0.354 58.285 58.100 -0.282 0.000 1.285 262 Y CB -0.104 38.179 38.460 -0.296 0.000 1.115 262 Y HN 0.005 nan 8.280 nan 0.000 0.533 263 Y N -1.032 119.303 120.300 0.058 0.000 2.563 263 Y HA 0.413 4.961 4.550 -0.004 0.000 0.250 263 Y C 1.616 177.503 175.900 -0.022 0.000 1.126 263 Y CA -0.256 57.841 58.100 -0.005 0.000 1.231 263 Y CB 0.503 38.934 38.460 -0.048 0.000 1.288 263 Y HN 0.084 nan 8.280 nan 0.000 0.537 264 G N 1.303 110.156 108.800 0.089 0.000 2.594 264 G HA2 -0.441 3.516 3.960 -0.005 0.000 0.297 264 G HA3 -0.441 3.516 3.960 -0.005 0.000 0.297 264 G C 0.924 175.886 174.900 0.103 0.000 1.273 264 G CA 0.819 45.957 45.100 0.064 0.000 0.974 264 G HN 0.271 nan 8.290 nan 0.000 0.552 265 K N 1.838 122.290 120.400 0.086 0.000 2.504 265 K HA 0.435 4.752 4.320 -0.005 0.000 0.195 265 K C 1.469 178.126 176.600 0.095 0.000 1.036 265 K CA 1.830 58.177 56.287 0.101 0.000 0.984 265 K CB -0.374 32.172 32.500 0.076 0.000 0.788 265 K HN 1.990 nan 8.250 nan 0.000 0.488 266 G N 0.146 108.993 108.800 0.078 0.000 2.428 266 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.202 266 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.202 266 G C -1.634 173.293 174.900 0.045 0.000 1.247 266 G CA -0.552 44.570 45.100 0.036 0.000 1.020 266 G HN 0.131 nan 8.290 nan 0.000 0.529 267 L N 1.637 122.871 121.223 0.018 0.000 2.319 267 L HA 0.664 5.001 4.340 -0.005 0.000 0.280 267 L C 1.239 178.128 176.870 0.032 0.000 1.099 267 L CA -0.517 54.338 54.840 0.024 0.000 0.828 267 L CB 0.357 42.421 42.059 0.008 0.000 1.150 267 L HN 0.850 nan 8.230 nan 0.000 0.442 268 I N 2.108 122.700 120.570 0.037 0.000 2.752 268 I HA 0.207 4.374 4.170 -0.005 0.000 0.287 268 I C -0.007 176.135 176.117 0.042 0.000 1.188 268 I CA 0.204 61.532 61.300 0.046 0.000 1.427 268 I CB 0.259 38.294 38.000 0.058 0.000 1.365 268 I HN 0.723 nan 8.210 nan 0.000 0.585 269 N N 5.395 124.124 118.700 0.048 0.000 2.617 269 N HA 0.139 4.876 4.740 -0.005 0.000 0.263 269 N C 0.035 175.576 175.510 0.053 0.000 1.074 269 N CA -0.502 52.574 53.050 0.044 0.000 0.841 269 N CB 1.909 40.421 38.487 0.041 0.000 1.221 269 N HN 0.703 nan 8.380 nan 0.000 0.529 270 V N 3.631 123.576 119.914 0.051 0.000 2.626 270 V HA -0.141 3.976 4.120 -0.005 0.000 0.252 270 V C 2.251 178.378 176.094 0.057 0.000 1.067 270 V CA 2.056 64.392 62.300 0.060 0.000 1.081 270 V CB -0.232 31.623 31.823 0.055 0.000 0.686 270 V HN 0.752 nan 8.190 nan 0.000 0.468 271 Q N -0.100 119.724 119.800 0.040 0.000 2.020 271 Q HA -0.204 4.133 4.340 -0.005 0.000 0.202 271 Q C 2.235 178.271 176.000 0.061 0.000 0.982 271 Q CA 2.312 58.141 55.803 0.043 0.000 0.838 271 Q CB -0.388 28.367 28.738 0.028 0.000 0.899 271 Q HN 0.695 nan 8.270 nan 0.000 0.423 272 A N 0.820 123.676 122.820 0.059 0.000 1.902 272 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 272 A C 2.311 179.948 177.584 0.089 0.000 1.181 272 A CA 1.810 53.886 52.037 0.066 0.000 0.623 272 A CB -1.069 17.963 19.000 0.053 0.000 0.818 272 A HN 0.587 nan 8.150 nan 0.000 0.443 273 A N -0.461 122.418 122.820 0.097 0.000 1.933 273 A HA 0.198 4.515 4.320 -0.005 0.000 0.218 273 A C 2.220 179.935 177.584 0.218 0.000 1.175 273 A CA 1.911 54.029 52.037 0.135 0.000 0.628 273 A CB -0.696 18.380 19.000 0.126 0.000 0.814 273 A HN 1.147 nan 8.150 nan 0.000 0.444 274 A N -0.922 122.003 122.820 0.175 0.000 2.307 274 A HA 0.284 4.601 4.320 -0.005 0.000 0.218 274 A C 1.018 178.743 177.584 0.235 0.000 1.228 274 A CA -0.175 51.976 52.037 0.191 0.000 0.857 274 A CB -0.230 18.817 19.000 0.078 0.000 0.897 274 A HN 0.677 nan 8.150 nan 0.000 0.495 275 Q N 0.000 119.911 119.800 0.184 0.000 2.315 275 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 275 Q CA 0.000 55.901 55.803 0.162 0.000 1.022 275 Q CB 0.000 28.810 28.738 0.119 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481