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 3bmo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAPAAVVTG AAKRIGRAIA VKLHQTGYRV VIHYHNSAEA AVSLADELNK DATA SEQUENCE ERSNTAVVCQ ADLTNSNVLP ASCEEIINSC FRAFGRCDVL VNNASAFYPT DATA SEQUENCE PLVXXXXXXX XXGKTVETQV AELIGTNAIA PFLLTMSFAQ RQXXXXXXXX DATA SEQUENCE XXNLSIVNLC DAMVDQPXMA FSLYNMGKHA LVGLTQSAAL ELAPYGIRVN DATA SEQUENCE GVAPGVSLLP VAMGEEEKDK WRRKVPLGRR EASAEQIADA VIFLVSGSAQ DATA SEQUENCE YITGSIIKVD GGLSLVHA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 0.104 120.282 120.200 -0.037 0.000 2.385 2 E HA 0.177 3.169 4.350 -2.263 0.000 0.194 2 E C 0.285 176.825 176.600 -0.099 0.000 1.013 2 E CA 0.204 56.570 56.400 -0.057 0.000 0.866 2 E CB 0.429 30.098 29.700 -0.051 0.000 0.832 2 E HN 0.538 nan 8.360 nan 0.000 0.500 3 A N 3.547 126.294 122.820 -0.121 0.000 2.401 3 A HA 0.253 3.215 4.320 -2.263 0.000 0.259 3 A C -2.113 175.337 177.584 -0.223 0.000 1.103 3 A CA -1.260 50.660 52.037 -0.196 0.000 0.789 3 A CB 0.027 18.901 19.000 -0.211 0.000 1.035 3 A HN -0.089 nan 8.150 nan 0.000 0.491 4 P HA 0.431 nan 4.420 nan 0.000 0.275 4 P C -0.523 176.664 177.300 -0.187 0.000 1.266 4 P CA -0.050 62.882 63.100 -0.279 0.000 0.793 4 P CB 1.011 32.422 31.700 -0.481 0.000 1.074 5 A N -0.151 122.672 122.820 0.004 0.000 2.435 5 A HA 0.757 3.720 4.320 -2.263 0.000 0.304 5 A C -1.114 176.593 177.584 0.204 0.000 1.064 5 A CA -0.587 51.470 52.037 0.034 0.000 0.727 5 A CB 1.558 20.552 19.000 -0.009 0.000 1.284 5 A HN 0.616 nan 8.150 nan 0.000 0.415 6 A N 0.833 123.747 122.820 0.158 0.000 2.435 6 A HA 0.731 3.693 4.320 -2.263 0.000 0.304 6 A C -1.089 176.554 177.584 0.099 0.000 1.064 6 A CA -0.486 51.601 52.037 0.084 0.000 0.727 6 A CB 1.471 20.410 19.000 -0.101 0.000 1.284 6 A HN 1.253 nan 8.150 nan 0.000 0.415 7 V N 1.814 121.781 119.914 0.088 0.000 2.427 7 V HA 0.502 3.264 4.120 -2.263 0.000 0.286 7 V C -0.481 175.639 176.094 0.043 0.000 1.034 7 V CA -0.366 61.991 62.300 0.095 0.000 0.893 7 V CB 1.462 33.349 31.823 0.107 0.000 0.982 7 V HN 0.641 nan 8.190 nan 0.000 0.452 8 V N 4.114 124.069 119.914 0.069 0.000 2.407 8 V HA 0.416 3.178 4.120 -2.263 0.000 0.291 8 V C 0.357 176.520 176.094 0.115 0.000 1.018 8 V CA -0.608 61.722 62.300 0.051 0.000 0.842 8 V CB 2.043 33.888 31.823 0.037 0.000 0.996 8 V HN 1.003 nan 8.190 nan 0.000 0.426 9 T N 0.797 115.401 114.554 0.084 0.000 2.910 9 T HA 0.526 3.518 4.350 -2.263 0.000 0.293 9 T C 1.036 175.896 174.700 0.267 0.000 1.015 9 T CA 0.390 62.591 62.100 0.169 0.000 1.094 9 T CB 1.319 70.136 68.868 -0.085 0.000 0.968 9 T HN 1.992 nan 8.240 nan 0.000 0.521 10 G N 1.182 110.279 108.800 0.496 0.000 2.323 10 G HA2 -0.032 2.571 3.960 -2.263 0.000 0.292 10 G HA3 -0.032 2.571 3.960 -2.263 0.000 0.292 10 G C 0.675 175.667 174.900 0.152 0.000 1.040 10 G CA 0.009 45.263 45.100 0.257 0.000 0.942 10 G HN 1.541 nan 8.290 nan 0.000 0.506 11 A N -0.973 121.936 122.820 0.148 0.000 2.275 11 A HA 0.702 3.664 4.320 -2.263 0.000 0.212 11 A C 2.400 180.016 177.584 0.054 0.000 1.201 11 A CA 1.316 53.408 52.037 0.091 0.000 0.843 11 A CB -0.121 18.937 19.000 0.097 0.000 0.873 11 A HN 1.726 nan 8.150 nan 0.000 0.492 12 A N -0.065 122.785 122.820 0.051 0.000 1.969 12 A HA 0.110 3.072 4.320 -2.263 0.000 0.218 12 A C 1.110 178.690 177.584 -0.007 0.000 1.169 12 A CA 1.070 53.108 52.037 0.000 0.000 0.635 12 A CB 0.034 19.020 19.000 -0.023 0.000 0.810 12 A HN 0.445 nan 8.150 nan 0.000 0.445 13 K N -2.469 117.938 120.400 0.011 0.000 2.480 13 K HA 0.595 3.558 4.320 -2.263 0.000 0.258 13 K C 0.006 176.609 176.600 0.004 0.000 0.990 13 K CA -0.993 55.296 56.287 0.002 0.000 0.857 13 K CB 2.085 34.588 32.500 0.005 0.000 1.384 13 K HN 0.272 nan 8.250 nan 0.000 0.446 14 R N -0.354 120.143 120.500 -0.006 0.000 3.910 14 R HA -0.314 2.668 4.340 -2.263 0.000 0.415 14 R C 1.481 177.774 176.300 -0.012 0.000 0.241 14 R CA 1.561 57.654 56.100 -0.013 0.000 1.327 14 R CB -1.529 28.762 30.300 -0.016 0.000 1.012 14 R HN 0.622 nan 8.270 nan 0.000 0.557 15 I N 0.412 120.972 120.570 -0.017 0.000 2.252 15 I HA -0.165 2.647 4.170 -2.263 0.000 0.245 15 I C 2.520 178.633 176.117 -0.006 0.000 1.102 15 I CA 1.800 63.090 61.300 -0.018 0.000 1.385 15 I CB -0.622 37.360 38.000 -0.030 0.000 1.064 15 I HN 0.760 nan 8.210 nan 0.000 0.414 16 G N 0.613 109.417 108.800 0.007 0.000 2.440 16 G HA2 -0.290 2.312 3.960 -2.263 0.000 0.218 16 G HA3 -0.290 2.312 3.960 -2.263 0.000 0.218 16 G C 1.775 176.685 174.900 0.017 0.000 1.154 16 G CA 0.715 45.828 45.100 0.021 0.000 0.767 16 G HN 0.279 nan 8.290 nan 0.000 0.552 17 R N 0.558 121.066 120.500 0.012 0.000 2.083 17 R HA -0.015 2.968 4.340 -2.263 0.000 0.237 17 R C 2.851 179.151 176.300 -0.001 0.000 1.137 17 R CA 1.584 57.687 56.100 0.004 0.000 0.951 17 R CB -0.434 29.864 30.300 -0.004 0.000 0.851 17 R HN 0.282 nan 8.270 nan 0.000 0.434 18 A N 0.927 123.744 122.820 -0.004 0.000 1.933 18 A HA -0.120 2.842 4.320 -2.263 0.000 0.218 18 A C 2.144 179.726 177.584 -0.002 0.000 1.175 18 A CA 1.321 53.356 52.037 -0.004 0.000 0.628 18 A CB -0.439 18.557 19.000 -0.007 0.000 0.814 18 A HN 0.376 nan 8.150 nan 0.000 0.444 19 I N -0.295 120.271 120.570 -0.008 0.000 2.142 19 I HA -0.279 2.533 4.170 -2.263 0.000 0.240 19 I C 3.017 179.123 176.117 -0.019 0.000 1.078 19 I CA 1.068 62.357 61.300 -0.019 0.000 1.343 19 I CB -0.444 37.540 38.000 -0.027 0.000 1.046 19 I HN 0.350 nan 8.210 nan 0.000 0.405 20 A N 0.524 123.342 122.820 -0.004 0.000 1.892 20 A HA -0.190 2.772 4.320 -2.263 0.000 0.218 20 A C 2.444 180.048 177.584 0.034 0.000 1.188 20 A CA 2.123 54.166 52.037 0.011 0.000 0.631 20 A CB -1.092 17.920 19.000 0.021 0.000 0.822 20 A HN 0.260 nan 8.150 nan 0.000 0.447 21 V N -0.131 119.796 119.914 0.022 0.000 2.295 21 V HA -0.260 2.502 4.120 -2.263 0.000 0.246 21 V C 2.540 178.680 176.094 0.077 0.000 1.049 21 V CA 2.425 64.748 62.300 0.039 0.000 1.024 21 V CB -0.613 31.217 31.823 0.013 0.000 0.648 21 V HN 0.645 nan 8.190 nan 0.000 0.447 22 K N -0.400 120.026 120.400 0.044 0.000 2.097 22 K HA -0.098 2.864 4.320 -2.263 0.000 0.205 22 K C 2.131 178.765 176.600 0.056 0.000 1.050 22 K CA 1.198 57.512 56.287 0.045 0.000 0.938 22 K CB -0.162 32.351 32.500 0.022 0.000 0.718 22 K HN 0.360 nan 8.250 nan 0.000 0.442 23 L N 0.038 121.273 121.223 0.020 0.000 2.017 23 L HA -0.244 2.738 4.340 -2.263 0.000 0.208 23 L C 2.735 179.709 176.870 0.173 0.000 1.073 23 L CA 1.435 56.272 54.840 -0.007 0.000 0.745 23 L CB -0.658 41.279 42.059 -0.203 0.000 0.894 23 L HN 0.421 nan 8.230 nan 0.000 0.432 24 H N 0.372 119.475 119.070 0.055 0.000 2.319 24 H HA -0.192 3.005 4.556 -2.264 0.000 0.299 24 H C 2.180 177.540 175.328 0.053 0.000 1.092 24 H CA 1.946 58.028 56.048 0.056 0.000 1.302 24 H CB 0.184 29.960 29.762 0.023 0.000 1.373 24 H HN 0.445 nan 8.280 nan 0.000 0.497 25 Q N -0.539 119.349 119.800 0.146 0.000 2.234 25 Q HA -0.092 2.890 4.340 -2.263 0.000 0.206 25 Q C 1.939 177.956 176.000 0.029 0.000 0.980 25 Q CA 1.806 57.653 55.803 0.074 0.000 0.869 25 Q CB 0.131 28.918 28.738 0.081 0.000 0.912 25 Q HN 0.396 nan 8.270 nan 0.000 0.436 26 T N -1.390 113.206 114.554 0.070 0.000 3.088 26 T HA 0.105 3.097 4.350 -2.263 0.000 0.259 26 T C 1.085 175.795 174.700 0.016 0.000 1.122 26 T CA 0.872 63.023 62.100 0.085 0.000 1.095 26 T CB 0.340 69.323 68.868 0.192 0.000 0.930 26 T HN 0.586 nan 8.240 nan 0.000 0.508 27 G N 0.098 108.869 108.800 -0.048 0.000 2.205 27 G HA2 -0.171 2.432 3.960 -2.263 0.000 0.180 27 G HA3 -0.171 2.432 3.960 -2.263 0.000 0.180 27 G C -0.156 174.592 174.900 -0.254 0.000 1.004 27 G CA -0.783 44.206 45.100 -0.184 0.000 0.670 27 G HN 0.458 nan 8.290 nan 0.000 0.496 28 Y N 1.210 121.400 120.300 -0.182 0.000 2.304 28 Y HA 0.624 3.813 4.550 -2.268 0.000 0.327 28 Y C 1.462 177.214 175.900 -0.247 0.000 1.209 28 Y CA -0.236 57.757 58.100 -0.180 0.000 1.299 28 Y CB 0.584 38.982 38.460 -0.103 0.000 1.249 28 Y HN 0.086 nan 8.280 nan 0.000 0.519 29 R N 1.155 121.523 120.500 -0.220 0.000 2.459 29 R HA 0.614 3.596 4.340 -2.263 0.000 0.281 29 R C -1.313 174.791 176.300 -0.326 0.000 1.050 29 R CA -0.697 55.092 56.100 -0.519 0.000 1.055 29 R CB 1.014 30.521 30.300 -1.321 0.000 1.045 29 R HN 0.363 nan 8.270 nan 0.000 0.495 30 V N 2.716 122.561 119.914 -0.116 0.000 2.656 30 V HA 0.270 3.032 4.120 -2.263 0.000 0.307 30 V C -0.378 175.914 176.094 0.330 0.000 1.051 30 V CA -0.947 61.427 62.300 0.123 0.000 0.893 30 V CB 2.211 34.108 31.823 0.122 0.000 0.999 30 V HN 0.440 nan 8.190 nan 0.000 0.426 31 V N 5.642 125.745 119.914 0.316 0.000 2.364 31 V HA 0.403 3.165 4.120 -2.263 0.000 0.272 31 V C 0.034 176.246 176.094 0.196 0.000 1.036 31 V CA -0.190 62.272 62.300 0.269 0.000 0.880 31 V CB 1.191 33.152 31.823 0.229 0.000 0.991 31 V HN 0.679 nan 8.190 nan 0.000 0.460 32 I N 5.938 126.618 120.570 0.184 0.000 2.269 32 I HA 0.214 3.027 4.170 -2.263 0.000 0.293 32 I C 0.605 176.853 176.117 0.217 0.000 1.106 32 I CA -0.126 61.274 61.300 0.167 0.000 1.248 32 I CB 0.012 38.083 38.000 0.118 0.000 1.444 32 I HN 0.662 nan 8.210 nan 0.000 0.497 33 H N 8.026 127.182 119.070 0.142 0.000 2.652 33 H HA 0.267 3.465 4.556 -2.263 0.000 0.349 33 H C -1.434 174.016 175.328 0.203 0.000 1.099 33 H CA -0.003 56.119 56.048 0.123 0.000 1.417 33 H CB 1.053 30.847 29.762 0.054 0.000 1.457 33 H HN 0.551 nan 8.280 nan 0.000 0.568 34 Y N 2.034 121.756 120.300 -0.964 0.000 2.655 34 Y HA 0.265 3.457 4.550 -2.264 0.000 0.336 34 Y C 0.116 175.718 175.900 -0.497 0.000 1.154 34 Y CA -0.947 56.797 58.100 -0.592 0.000 1.055 34 Y CB 1.029 39.359 38.460 -0.217 0.000 1.295 34 Y HN 0.709 nan 8.280 nan 0.000 0.465 35 H N 0.151 119.109 119.070 -0.187 0.000 2.329 35 H HA 0.273 3.471 4.556 -2.263 0.000 0.285 35 H C 0.062 175.440 175.328 0.083 0.000 1.062 35 H CA 0.448 56.435 56.048 -0.102 0.000 1.511 35 H CB 0.627 30.412 29.762 0.038 0.000 1.471 35 H HN 0.718 nan 8.280 nan 0.000 0.613 36 N N 0.330 118.992 118.700 -0.063 0.000 2.322 36 N HA 0.040 3.422 4.740 -2.263 0.000 0.181 36 N C -0.011 175.530 175.510 0.051 0.000 1.088 36 N CA 0.228 53.216 53.050 -0.104 0.000 0.885 36 N CB 0.842 39.206 38.487 -0.204 0.000 1.013 36 N HN 0.035 nan 8.380 nan 0.000 0.472 37 S N 1.154 116.916 115.700 0.103 0.000 3.812 37 S HA 0.352 3.465 4.470 -2.263 0.000 0.195 37 S C 1.329 175.741 174.600 -0.314 0.000 1.460 37 S CA -0.388 57.782 58.200 -0.049 0.000 1.052 37 S CB 0.415 63.600 63.200 -0.024 0.000 1.385 37 S HN 0.310 nan 8.310 nan 0.000 0.490 38 A N 1.763 124.367 122.820 -0.360 0.000 1.877 38 A HA -0.149 2.813 4.320 -2.263 0.000 0.216 38 A C 2.034 179.345 177.584 -0.455 0.000 1.186 38 A CA 1.447 53.042 52.037 -0.735 0.000 0.620 38 A CB -0.407 18.430 19.000 -0.272 0.000 0.822 38 A HN 0.621 nan 8.150 nan 0.000 0.443 39 E N -0.308 119.748 120.200 -0.241 0.000 2.058 39 E HA -0.151 2.841 4.350 -2.263 0.000 0.194 39 E C 2.145 178.644 176.600 -0.167 0.000 0.997 39 E CA 1.144 57.446 56.400 -0.164 0.000 0.801 39 E CB -0.249 29.390 29.700 -0.102 0.000 0.746 39 E HN 0.557 nan 8.360 nan 0.000 0.450 40 A N 0.911 123.630 122.820 -0.168 0.000 1.930 40 A HA -0.060 2.902 4.320 -2.263 0.000 0.217 40 A C 2.349 179.838 177.584 -0.158 0.000 1.175 40 A CA 1.631 53.589 52.037 -0.132 0.000 0.627 40 A CB -0.681 18.262 19.000 -0.096 0.000 0.815 40 A HN 0.401 nan 8.150 nan 0.000 0.443 41 A N -0.486 122.173 122.820 -0.268 0.000 1.877 41 A HA -0.021 2.941 4.320 -2.263 0.000 0.216 41 A C 2.218 179.693 177.584 -0.183 0.000 1.186 41 A CA 1.838 53.721 52.037 -0.257 0.000 0.620 41 A CB -0.954 17.721 19.000 -0.542 0.000 0.822 41 A HN 0.392 nan 8.150 nan 0.000 0.443 42 V N -0.472 119.310 119.914 -0.219 0.000 2.407 42 V HA -0.201 2.561 4.120 -2.263 0.000 0.248 42 V C 2.790 178.833 176.094 -0.085 0.000 1.055 42 V CA 2.229 64.453 62.300 -0.125 0.000 1.049 42 V CB -0.723 31.026 31.823 -0.122 0.000 0.662 42 V HN 0.657 nan 8.190 nan 0.000 0.455 43 S N -0.180 115.464 115.700 -0.092 0.000 2.370 43 S HA -0.203 2.910 4.470 -2.263 0.000 0.226 43 S C 1.946 176.509 174.600 -0.062 0.000 1.033 43 S CA 2.019 60.178 58.200 -0.068 0.000 1.011 43 S CB -0.333 62.828 63.200 -0.066 0.000 0.852 43 S HN 0.431 nan 8.310 nan 0.000 0.457 44 L N 1.864 123.046 121.223 -0.068 0.000 2.017 44 L HA 0.115 3.097 4.340 -2.263 0.000 0.208 44 L C 2.501 179.329 176.870 -0.070 0.000 1.073 44 L CA 2.220 57.021 54.840 -0.065 0.000 0.745 44 L CB -1.379 40.646 42.059 -0.056 0.000 0.894 44 L HN 0.308 nan 8.230 nan 0.000 0.432 45 A N -0.654 122.135 122.820 -0.051 0.000 1.883 45 A HA -0.249 2.713 4.320 -2.263 0.000 0.217 45 A C 2.005 179.568 177.584 -0.034 0.000 1.186 45 A CA 2.023 54.043 52.037 -0.030 0.000 0.624 45 A CB -0.983 18.019 19.000 0.004 0.000 0.822 45 A HN 0.553 nan 8.150 nan 0.000 0.444 46 D N -0.356 120.024 120.400 -0.033 0.000 2.117 46 D HA -0.129 3.153 4.640 -2.263 0.000 0.197 46 D C 1.949 178.229 176.300 -0.034 0.000 0.987 46 D CA 1.468 55.453 54.000 -0.025 0.000 0.829 46 D CB -0.397 40.388 40.800 -0.024 0.000 0.961 46 D HN 0.666 nan 8.370 nan 0.000 0.460 47 E N 0.080 120.248 120.200 -0.052 0.000 2.051 47 E HA -0.093 2.899 4.350 -2.263 0.000 0.192 47 E C 2.357 178.904 176.600 -0.089 0.000 0.991 47 E CA 0.466 56.832 56.400 -0.058 0.000 0.799 47 E CB -0.050 29.614 29.700 -0.060 0.000 0.748 47 E HN 0.272 nan 8.360 nan 0.000 0.449 48 L N 1.144 122.267 121.223 -0.167 0.000 2.093 48 L HA -0.154 2.828 4.340 -2.263 0.000 0.208 48 L C 2.042 178.834 176.870 -0.130 0.000 1.085 48 L CA 0.679 55.303 54.840 -0.360 0.000 0.755 48 L CB -0.450 41.233 42.059 -0.627 0.000 0.904 48 L HN 0.132 nan 8.230 nan 0.000 0.435 49 N N 0.358 119.036 118.700 -0.036 0.000 2.331 49 N HA -0.168 3.214 4.740 -2.263 0.000 0.180 49 N C 1.742 177.278 175.510 0.042 0.000 1.019 49 N CA 0.912 53.988 53.050 0.043 0.000 0.881 49 N CB -0.047 38.467 38.487 0.045 0.000 0.972 49 N HN 0.333 nan 8.380 nan 0.000 0.435 50 K N 1.250 121.660 120.400 0.017 0.000 2.057 50 K HA -0.182 2.780 4.320 -2.263 0.000 0.207 50 K C 1.846 178.469 176.600 0.038 0.000 1.049 50 K CA 1.309 57.608 56.287 0.021 0.000 0.931 50 K CB 0.061 32.564 32.500 0.006 0.000 0.714 50 K HN -0.048 nan 8.250 nan 0.000 0.440 51 E N 0.493 120.725 120.200 0.054 0.000 2.031 51 E HA -0.098 2.895 4.350 -2.263 0.000 0.193 51 E C -0.249 176.418 176.600 0.112 0.000 0.994 51 E CA 1.337 57.795 56.400 0.097 0.000 0.800 51 E CB 0.285 30.078 29.700 0.155 0.000 0.752 51 E HN 0.146 nan 8.360 nan 0.000 0.447 52 R N 0.087 120.679 120.500 0.153 0.000 2.510 52 R HA 0.366 3.348 4.340 -2.263 0.000 0.294 52 R C -1.086 175.280 176.300 0.110 0.000 1.056 52 R CA -0.444 55.721 56.100 0.108 0.000 0.918 52 R CB 2.043 32.385 30.300 0.070 0.000 1.187 52 R HN -0.063 nan 8.270 nan 0.000 0.437 53 S N 1.923 117.667 115.700 0.074 0.000 2.558 53 S HA -0.005 3.107 4.470 -2.263 0.000 0.288 53 S C 0.463 175.121 174.600 0.097 0.000 1.318 53 S CA 0.083 58.328 58.200 0.074 0.000 1.056 53 S CB 0.080 63.312 63.200 0.053 0.000 0.853 53 S HN 0.811 nan 8.310 nan 0.000 0.505 54 N N -0.192 118.580 118.700 0.119 0.000 2.758 54 N HA -0.169 3.213 4.740 -2.263 0.000 0.248 54 N C 0.377 176.036 175.510 0.249 0.000 1.076 54 N CA 0.832 53.985 53.050 0.170 0.000 0.696 54 N CB -1.538 37.032 38.487 0.137 0.000 0.979 54 N HN 0.760 nan 8.380 nan 0.000 0.550 55 T N -4.483 110.205 114.554 0.223 0.000 3.040 55 T HA 0.637 3.629 4.350 -2.263 0.000 0.266 55 T C 0.226 175.052 174.700 0.209 0.000 1.005 55 T CA 0.277 62.469 62.100 0.154 0.000 0.906 55 T CB 0.859 69.829 68.868 0.169 0.000 1.082 55 T HN 0.453 nan 8.240 nan 0.000 0.531 56 A N 1.243 124.249 122.820 0.310 0.000 2.455 56 A HA 0.824 3.786 4.320 -2.263 0.000 0.300 56 A C -0.665 177.086 177.584 0.278 0.000 1.040 56 A CA -0.703 51.508 52.037 0.289 0.000 0.697 56 A CB 1.874 20.933 19.000 0.099 0.000 1.265 56 A HN 0.997 nan 8.150 nan 0.000 0.407 57 V N -0.106 119.971 119.914 0.272 0.000 3.130 57 V HA 0.942 3.704 4.120 -2.263 0.000 0.310 57 V C -0.150 176.028 176.094 0.140 0.000 1.158 57 V CA -0.475 61.908 62.300 0.139 0.000 1.029 57 V CB 1.193 33.032 31.823 0.027 0.000 1.057 57 V HN 1.812 nan 8.190 nan 0.000 0.436 58 V N -0.707 119.281 119.914 0.124 0.000 2.850 58 V HA 0.892 3.654 4.120 -2.263 0.000 0.315 58 V C -0.210 175.991 176.094 0.179 0.000 1.064 58 V CA -0.450 61.962 62.300 0.188 0.000 0.979 58 V CB 1.285 33.238 31.823 0.218 0.000 1.039 58 V HN 1.559 nan 8.190 nan 0.000 0.452 59 C N 4.310 123.718 119.300 0.181 0.000 2.522 59 C HA 0.459 3.561 4.460 -2.263 0.000 0.344 59 C C -0.513 174.379 174.990 -0.163 0.000 1.104 59 C CA -0.293 58.763 59.018 0.063 0.000 1.317 59 C CB 0.948 28.752 27.740 0.107 0.000 1.896 59 C HN 1.099 nan 8.230 nan 0.000 0.443 60 Q N 3.232 122.826 119.800 -0.343 0.000 2.261 60 Q HA 0.705 3.687 4.340 -2.263 0.000 0.252 60 Q C -0.517 175.343 176.000 -0.233 0.000 0.915 60 Q CA 0.273 55.648 55.803 -0.713 0.000 0.915 60 Q CB 1.735 30.083 28.738 -0.650 0.000 1.204 60 Q HN 1.031 nan 8.270 nan 0.000 0.421 61 A N 3.639 126.383 122.820 -0.127 0.000 2.577 61 A HA 0.301 3.263 4.320 -2.263 0.000 0.297 61 A C -1.555 176.109 177.584 0.134 0.000 1.060 61 A CA -0.794 51.291 52.037 0.081 0.000 0.697 61 A CB 1.337 20.412 19.000 0.126 0.000 1.281 61 A HN 0.683 nan 8.150 nan 0.000 0.402 62 D N 1.324 121.727 120.400 0.006 0.000 2.308 62 D HA 0.463 3.745 4.640 -2.263 0.000 0.251 62 D C 0.382 176.595 176.300 -0.144 0.000 1.127 62 D CA -0.084 53.758 54.000 -0.263 0.000 0.876 62 D CB 0.962 41.659 40.800 -0.171 0.000 1.176 62 D HN 0.381 nan 8.370 nan 0.000 0.446 63 L N 2.526 123.644 121.223 -0.175 0.000 2.728 63 L HA 0.139 3.122 4.340 -2.263 0.000 0.238 63 L C 0.700 177.529 176.870 -0.067 0.000 1.143 63 L CA -0.161 54.621 54.840 -0.098 0.000 0.937 63 L CB 0.139 42.142 42.059 -0.093 0.000 1.225 63 L HN 0.292 nan 8.230 nan 0.000 0.507 64 T N 1.004 115.507 114.554 -0.084 0.000 2.933 64 T HA -0.079 2.913 4.350 -2.263 0.000 0.306 64 T C 0.457 175.150 174.700 -0.012 0.000 1.045 64 T CA 0.139 62.221 62.100 -0.029 0.000 1.143 64 T CB 0.290 69.147 68.868 -0.018 0.000 1.003 64 T HN 0.129 nan 8.240 nan 0.000 0.540 65 N N 1.912 120.614 118.700 0.004 0.000 2.458 65 N HA 0.278 3.660 4.740 -2.263 0.000 0.258 65 N C -0.257 175.259 175.510 0.010 0.000 1.219 65 N CA 0.347 53.403 53.050 0.010 0.000 0.902 65 N CB 0.320 38.814 38.487 0.012 0.000 1.076 65 N HN 0.826 nan 8.380 nan 0.000 0.455 66 S N 1.873 117.580 115.700 0.012 0.000 2.656 66 S HA 0.291 3.403 4.470 -2.263 0.000 0.265 66 S C -0.064 174.544 174.600 0.014 0.000 1.132 66 S CA -0.924 57.283 58.200 0.012 0.000 0.819 66 S CB 0.305 63.511 63.200 0.010 0.000 1.119 66 S HN 0.454 nan 8.310 nan 0.000 0.476 67 N N 0.603 119.311 118.700 0.012 0.000 2.512 67 N HA -0.006 3.376 4.740 -2.263 0.000 0.183 67 N C 1.681 177.198 175.510 0.011 0.000 1.073 67 N CA 1.367 54.425 53.050 0.013 0.000 0.911 67 N CB -0.331 38.162 38.487 0.011 0.000 0.964 67 N HN 0.803 nan 8.380 nan 0.000 0.447 68 V N -2.094 117.826 119.914 0.009 0.000 3.650 68 V HA 0.150 2.912 4.120 -2.263 0.000 0.271 68 V C 1.942 178.038 176.094 0.004 0.000 1.281 68 V CA 0.090 62.394 62.300 0.007 0.000 1.120 68 V CB -0.496 31.331 31.823 0.006 0.000 0.856 68 V HN -0.042 nan 8.190 nan 0.000 0.443 69 L N 1.690 122.916 121.223 0.006 0.000 2.042 69 L HA 0.055 3.037 4.340 -2.263 0.000 0.210 69 L C -0.032 176.839 176.870 0.001 0.000 1.076 69 L CA 2.559 57.400 54.840 0.002 0.000 0.749 69 L CB -1.609 40.455 42.059 0.008 0.000 0.893 69 L HN 0.279 nan 8.230 nan 0.000 0.432 70 P HA -0.174 nan 4.420 nan 0.000 0.215 70 P C 1.581 178.874 177.300 -0.012 0.000 1.153 70 P CA 2.130 65.230 63.100 0.000 0.000 0.853 70 P CB -0.224 31.483 31.700 0.012 0.000 0.788 71 A N -0.687 122.129 122.820 -0.007 0.000 1.902 71 A HA -0.179 2.784 4.320 -2.263 0.000 0.217 71 A C 2.373 179.951 177.584 -0.009 0.000 1.181 71 A CA 2.194 54.225 52.037 -0.009 0.000 0.623 71 A CB -1.584 17.413 19.000 -0.005 0.000 0.818 71 A HN 0.121 nan 8.150 nan 0.000 0.443 72 S N -0.827 114.868 115.700 -0.008 0.000 2.359 72 S HA -0.217 2.895 4.470 -2.263 0.000 0.224 72 S C 1.954 176.544 174.600 -0.016 0.000 1.035 72 S CA 1.541 59.736 58.200 -0.009 0.000 1.018 72 S CB -0.711 62.482 63.200 -0.011 0.000 0.876 72 S HN 0.726 nan 8.310 nan 0.000 0.448 73 C N 1.251 120.535 119.300 -0.027 0.000 2.446 73 C HA -0.020 3.083 4.460 -2.263 0.000 0.277 73 C C 2.692 177.671 174.990 -0.018 0.000 1.275 73 C CA 0.556 59.552 59.018 -0.037 0.000 1.727 73 C CB -1.190 26.521 27.740 -0.048 0.000 2.010 73 C HN 0.696 nan 8.230 nan 0.000 0.486 74 E N 0.919 121.107 120.200 -0.019 0.000 2.085 74 E HA -0.227 2.766 4.350 -2.263 0.000 0.194 74 E C 1.974 178.579 176.600 0.008 0.000 0.994 74 E CA 1.258 57.651 56.400 -0.013 0.000 0.801 74 E CB -0.031 29.653 29.700 -0.027 0.000 0.743 74 E HN 0.524 nan 8.360 nan 0.000 0.453 75 E N 0.398 120.602 120.200 0.007 0.000 2.106 75 E HA -0.150 2.842 4.350 -2.263 0.000 0.192 75 E C 2.209 178.832 176.600 0.037 0.000 0.984 75 E CA 0.734 57.145 56.400 0.018 0.000 0.806 75 E CB -0.171 29.535 29.700 0.011 0.000 0.750 75 E HN 0.470 nan 8.360 nan 0.000 0.458 76 I N 0.941 121.532 120.570 0.035 0.000 2.179 76 I HA -0.262 2.550 4.170 -2.263 0.000 0.242 76 I C 2.207 178.376 176.117 0.087 0.000 1.088 76 I CA 0.742 62.074 61.300 0.053 0.000 1.357 76 I CB -0.237 37.773 38.000 0.016 0.000 1.051 76 I HN 0.068 nan 8.210 nan 0.000 0.409 77 I N 0.869 121.499 120.570 0.100 0.000 2.179 77 I HA -0.269 2.543 4.170 -2.263 0.000 0.242 77 I C 2.221 178.485 176.117 0.245 0.000 1.088 77 I CA 1.586 62.995 61.300 0.181 0.000 1.357 77 I CB -1.663 36.449 38.000 0.187 0.000 1.051 77 I HN 0.321 nan 8.210 nan 0.000 0.409 78 N N 0.986 119.783 118.700 0.162 0.000 2.149 78 N HA -0.137 3.245 4.740 -2.263 0.000 0.188 78 N C 2.017 177.611 175.510 0.141 0.000 1.019 78 N CA 1.405 54.546 53.050 0.152 0.000 0.857 78 N CB -0.342 38.175 38.487 0.050 0.000 0.997 78 N HN 0.247 nan 8.380 nan 0.000 0.426 79 S N 0.005 115.756 115.700 0.085 0.000 2.383 79 S HA -0.141 2.971 4.470 -2.263 0.000 0.229 79 S C 2.245 176.836 174.600 -0.014 0.000 1.030 79 S CA 0.781 58.998 58.200 0.028 0.000 1.002 79 S CB -0.514 62.703 63.200 0.030 0.000 0.829 79 S HN 0.523 nan 8.310 nan 0.000 0.467 80 C N 0.874 120.201 119.300 0.046 0.000 2.432 80 C HA -0.052 3.051 4.460 -2.263 0.000 0.277 80 C C 2.245 177.188 174.990 -0.078 0.000 1.249 80 C CA 0.525 59.550 59.018 0.012 0.000 1.725 80 C CB -1.655 26.116 27.740 0.050 0.000 2.028 80 C HN 0.577 nan 8.230 nan 0.000 0.477 81 F N 1.121 121.082 119.950 0.017 0.000 2.134 81 F HA -0.076 3.093 4.527 -2.262 0.000 0.299 81 F C 2.682 178.459 175.800 -0.039 0.000 1.097 81 F CA 1.799 59.800 58.000 0.001 0.000 1.264 81 F CB -0.521 38.468 39.000 -0.018 0.000 1.001 81 F HN 0.180 nan 8.300 nan 0.000 0.479 82 R N -0.129 120.426 120.500 0.092 0.000 2.081 82 R HA -0.114 2.868 4.340 -2.263 0.000 0.235 82 R C 2.397 178.626 176.300 -0.118 0.000 1.131 82 R CA 1.246 57.344 56.100 -0.003 0.000 0.960 82 R CB -0.740 29.549 30.300 -0.018 0.000 0.856 82 R HN 0.300 nan 8.270 nan 0.000 0.436 83 A N 0.064 122.702 122.820 -0.304 0.000 1.898 83 A HA -0.049 2.913 4.320 -2.263 0.000 0.214 83 A C 1.215 178.456 177.584 -0.571 0.000 1.183 83 A CA 1.081 52.724 52.037 -0.655 0.000 0.622 83 A CB 0.029 18.233 19.000 -1.327 0.000 0.824 83 A HN 0.254 nan 8.150 nan 0.000 0.444 84 F N -2.324 117.624 119.950 -0.003 0.000 2.817 84 F HA 0.406 3.576 4.527 -2.261 0.000 0.333 84 F C 1.664 177.440 175.800 -0.039 0.000 1.085 84 F CA -0.205 57.780 58.000 -0.026 0.000 1.170 84 F CB 0.084 39.057 39.000 -0.046 0.000 1.066 84 F HN 0.341 nan 8.300 nan 0.000 0.564 85 G N 1.650 110.513 108.800 0.105 0.000 2.162 85 G HA2 -0.279 2.323 3.960 -2.263 0.000 0.260 85 G HA3 -0.279 2.323 3.960 -2.263 0.000 0.260 85 G C 0.309 175.261 174.900 0.087 0.000 0.976 85 G CA 0.316 45.488 45.100 0.120 0.000 0.655 85 G HN 0.585 nan 8.290 nan 0.000 0.533 86 R N -2.448 117.931 120.500 -0.203 0.000 2.728 86 R HA 0.632 3.614 4.340 -2.263 0.000 0.274 86 R C -1.533 174.279 176.300 -0.813 0.000 1.032 86 R CA -0.442 55.391 56.100 -0.445 0.000 0.866 86 R CB 0.761 30.991 30.300 -0.117 0.000 1.263 86 R HN 0.775 nan 8.270 nan 0.000 0.475 87 C N 1.836 120.663 119.300 -0.789 0.000 2.781 87 C HA 0.388 3.491 4.460 -2.263 0.000 0.348 87 C C -0.311 174.636 174.990 -0.072 0.000 1.051 87 C CA -0.340 58.429 59.018 -0.415 0.000 1.347 87 C CB 0.293 27.725 27.740 -0.514 0.000 1.846 87 C HN 1.022 nan 8.230 nan 0.000 0.473 88 D N 2.013 122.484 120.400 0.117 0.000 2.277 88 D HA 0.191 3.473 4.640 -2.263 0.000 0.209 88 D C 0.141 176.678 176.300 0.395 0.000 0.970 88 D CA 0.827 54.970 54.000 0.238 0.000 0.874 88 D CB 0.517 41.434 40.800 0.195 0.000 0.982 88 D HN 0.379 nan 8.370 nan 0.000 0.504 89 V N 1.130 121.235 119.914 0.319 0.000 2.760 89 V HA 0.411 3.173 4.120 -2.263 0.000 0.309 89 V C -1.505 174.588 176.094 -0.000 0.000 1.077 89 V CA -1.001 61.351 62.300 0.086 0.000 0.910 89 V CB 2.644 34.429 31.823 -0.064 0.000 1.008 89 V HN -0.051 nan 8.190 nan 0.000 0.424 90 L N 5.956 127.024 121.223 -0.257 0.000 2.349 90 L HA 0.781 3.763 4.340 -2.263 0.000 0.278 90 L C -0.898 175.846 176.870 -0.209 0.000 0.996 90 L CA -0.142 54.554 54.840 -0.239 0.000 0.825 90 L CB 1.931 43.722 42.059 -0.447 0.000 1.243 90 L HN 0.421 nan 8.230 nan 0.000 0.412 91 V N 5.099 124.937 119.914 -0.125 0.000 2.334 91 V HA 0.460 3.222 4.120 -2.263 0.000 0.281 91 V C -0.191 175.859 176.094 -0.073 0.000 1.016 91 V CA -0.682 61.556 62.300 -0.102 0.000 0.832 91 V CB 1.204 32.977 31.823 -0.084 0.000 0.999 91 V HN 0.715 nan 8.190 nan 0.000 0.439 92 N N 4.006 122.660 118.700 -0.077 0.000 2.602 92 N HA 0.136 3.518 4.740 -2.263 0.000 0.238 92 N C 0.689 176.181 175.510 -0.030 0.000 1.084 92 N CA 0.087 53.103 53.050 -0.057 0.000 0.952 92 N CB 0.967 39.416 38.487 -0.062 0.000 1.244 92 N HN 0.787 nan 8.380 nan 0.000 0.512 93 N N 1.340 120.036 118.700 -0.007 0.000 2.510 93 N HA 0.069 3.451 4.740 -2.263 0.000 0.186 93 N C 0.270 175.806 175.510 0.044 0.000 1.051 93 N CA -0.148 52.911 53.050 0.015 0.000 0.877 93 N CB 0.275 38.773 38.487 0.020 0.000 1.183 93 N HN 0.380 nan 8.380 nan 0.000 0.443 94 A N 0.235 123.094 122.820 0.065 0.000 2.565 94 A HA 0.386 3.348 4.320 -2.263 0.000 0.237 94 A C 0.023 177.662 177.584 0.092 0.000 1.053 94 A CA 0.505 52.604 52.037 0.103 0.000 0.755 94 A CB -0.125 18.956 19.000 0.134 0.000 0.980 94 A HN 0.301 nan 8.150 nan 0.000 0.506 95 S N 0.766 116.540 115.700 0.123 0.000 2.584 95 S HA 0.556 3.668 4.470 -2.263 0.000 0.280 95 S C -0.560 174.158 174.600 0.196 0.000 1.162 95 S CA 0.043 58.335 58.200 0.153 0.000 0.951 95 S CB 0.688 63.987 63.200 0.165 0.000 1.108 95 S HN 2.040 nan 8.310 nan 0.000 0.464 96 A N 3.634 126.578 122.820 0.206 0.000 2.363 96 A HA 0.785 3.747 4.320 -2.263 0.000 0.270 96 A C -0.797 176.949 177.584 0.271 0.000 1.121 96 A CA -0.271 51.906 52.037 0.233 0.000 0.800 96 A CB 0.066 19.178 19.000 0.188 0.000 1.052 96 A HN 1.264 nan 8.150 nan 0.000 0.493 97 F N 4.065 124.053 119.950 0.064 0.000 2.831 97 F HA 0.586 3.757 4.527 -2.261 0.000 0.346 97 F C -1.370 174.510 175.800 0.133 0.000 1.224 97 F CA -0.613 57.355 58.000 -0.053 0.000 1.048 97 F CB 1.110 40.002 39.000 -0.181 0.000 1.339 97 F HN 0.720 nan 8.300 nan 0.000 0.514 98 Y N 4.044 124.133 120.300 -0.352 0.000 2.641 98 Y HA 0.728 3.921 4.550 -2.262 0.000 0.333 98 Y C -3.289 172.039 175.900 -0.954 0.000 1.174 98 Y CA -2.995 54.815 58.100 -0.483 0.000 1.057 98 Y CB 0.573 38.906 38.460 -0.212 0.000 1.322 98 Y HN 0.250 nan 8.280 nan 0.000 0.457 99 P HA 0.228 nan 4.420 nan 0.000 0.275 99 P C -0.387 176.676 177.300 -0.396 0.000 1.228 99 P CA -0.107 62.295 63.100 -1.164 0.000 0.786 99 P CB 1.249 32.461 31.700 -0.814 0.000 0.927 100 T N -1.116 113.239 114.554 -0.331 0.000 3.305 100 T HA 0.403 3.395 4.350 -2.263 0.000 0.348 100 T C -2.741 171.903 174.700 -0.093 0.000 1.394 100 T CA -2.253 59.772 62.100 -0.125 0.000 1.549 100 T CB -0.113 68.707 68.868 -0.080 0.000 0.962 100 T HN 0.105 nan 8.240 nan 0.000 0.609 101 P HA 0.228 nan 4.420 nan 0.000 0.266 101 P C 0.972 178.258 177.300 -0.023 0.000 1.195 101 P CA -0.503 62.570 63.100 -0.044 0.000 0.768 101 P CB 0.875 32.553 31.700 -0.037 0.000 0.838 102 L N 1.672 122.889 121.223 -0.009 0.000 2.156 102 L HA -0.015 2.967 4.340 -2.263 0.000 0.208 102 L C 1.252 178.119 176.870 -0.004 0.000 1.095 102 L CA 0.965 55.803 54.840 -0.004 0.000 0.770 102 L CB -0.300 41.760 42.059 0.002 0.000 0.914 102 L HN 0.289 nan 8.230 nan 0.000 0.439 114 K N 0.967 121.334 120.400 -0.056 0.000 2.174 114 K HA 0.505 3.467 4.320 -2.263 0.000 0.275 114 K C 0.717 177.311 176.600 -0.010 0.000 1.015 114 K CA -0.106 56.161 56.287 -0.033 0.000 0.933 114 K CB 1.152 33.625 32.500 -0.045 0.000 1.025 114 K HN 0.724 nan 8.250 nan 0.000 0.463 115 T N -1.360 113.195 114.554 0.002 0.000 2.856 115 T HA -0.019 2.973 4.350 -2.263 0.000 0.306 115 T C 1.280 175.992 174.700 0.020 0.000 1.062 115 T CA -0.764 61.341 62.100 0.007 0.000 1.083 115 T CB 1.131 70.004 68.868 0.009 0.000 0.984 115 T HN 0.303 nan 8.240 nan 0.000 0.542 116 V N 1.788 121.712 119.914 0.016 0.000 2.407 116 V HA -0.154 2.608 4.120 -2.263 0.000 0.248 116 V C 2.804 178.914 176.094 0.026 0.000 1.055 116 V CA 2.391 64.704 62.300 0.022 0.000 1.049 116 V CB -0.981 30.849 31.823 0.011 0.000 0.662 116 V HN 1.022 nan 8.190 nan 0.000 0.455 117 E N -0.873 119.338 120.200 0.020 0.000 2.110 117 E HA -0.217 2.775 4.350 -2.263 0.000 0.193 117 E C 2.020 178.639 176.600 0.031 0.000 0.988 117 E CA 1.945 58.357 56.400 0.020 0.000 0.804 117 E CB -1.139 28.569 29.700 0.013 0.000 0.745 117 E HN 0.578 nan 8.360 nan 0.000 0.458 118 T N 1.683 116.260 114.554 0.038 0.000 2.746 118 T HA -0.144 2.848 4.350 -2.263 0.000 0.267 118 T C 1.977 176.732 174.700 0.092 0.000 1.039 118 T CA 1.684 63.817 62.100 0.055 0.000 1.142 118 T CB -0.140 68.756 68.868 0.047 0.000 0.866 118 T HN 0.286 nan 8.240 nan 0.000 0.444 119 Q N 0.273 120.138 119.800 0.109 0.000 2.084 119 Q HA -0.073 2.909 4.340 -2.263 0.000 0.202 119 Q C 2.584 178.630 176.000 0.076 0.000 0.978 119 Q CA 1.153 57.059 55.803 0.172 0.000 0.844 119 Q CB -0.453 28.385 28.738 0.166 0.000 0.898 119 Q HN 0.341 nan 8.270 nan 0.000 0.426 120 V N 1.220 121.159 119.914 0.042 0.000 2.255 120 V HA -0.331 2.431 4.120 -2.263 0.000 0.247 120 V C 2.332 178.438 176.094 0.019 0.000 1.051 120 V CA 1.997 64.307 62.300 0.016 0.000 1.018 120 V CB -1.093 30.735 31.823 0.008 0.000 0.641 120 V HN 0.431 nan 8.190 nan 0.000 0.445 121 A N -0.555 122.284 122.820 0.031 0.000 1.908 121 A HA -0.263 2.699 4.320 -2.263 0.000 0.218 121 A C 2.184 179.789 177.584 0.036 0.000 1.181 121 A CA 2.095 54.149 52.037 0.029 0.000 0.627 121 A CB -0.473 18.546 19.000 0.032 0.000 0.818 121 A HN 0.660 nan 8.150 nan 0.000 0.445 122 E N -0.406 119.834 120.200 0.066 0.000 2.028 122 E HA -0.090 2.902 4.350 -2.263 0.000 0.190 122 E C 2.044 178.674 176.600 0.050 0.000 0.984 122 E CA 1.173 57.625 56.400 0.087 0.000 0.800 122 E CB -0.255 29.561 29.700 0.193 0.000 0.758 122 E HN 0.602 nan 8.360 nan 0.000 0.448 123 L N 0.756 121.981 121.223 0.004 0.000 2.072 123 L HA -0.131 2.851 4.340 -2.263 0.000 0.205 123 L C 2.348 179.215 176.870 -0.005 0.000 1.079 123 L CA 0.491 55.311 54.840 -0.033 0.000 0.752 123 L CB -0.200 41.784 42.059 -0.125 0.000 0.906 123 L HN 0.182 nan 8.230 nan 0.000 0.436 124 I N -0.088 120.475 120.570 -0.012 0.000 2.406 124 I HA -0.080 2.732 4.170 -2.263 0.000 0.249 124 I C 2.621 178.736 176.117 -0.004 0.000 1.122 124 I CA 1.354 62.644 61.300 -0.016 0.000 1.431 124 I CB -1.948 36.039 38.000 -0.021 0.000 1.087 124 I HN 0.205 nan 8.210 nan 0.000 0.424 125 G N 1.569 110.373 108.800 0.006 0.000 2.480 125 G HA2 -0.300 2.302 3.960 -2.263 0.000 0.216 125 G HA3 -0.300 2.302 3.960 -2.263 0.000 0.216 125 G C 1.752 176.658 174.900 0.010 0.000 1.200 125 G CA 2.055 47.161 45.100 0.010 0.000 0.782 125 G HN 0.457 nan 8.290 nan 0.000 0.554 126 T N -0.796 113.768 114.554 0.018 0.000 2.746 126 T HA -0.100 2.892 4.350 -2.263 0.000 0.267 126 T C 2.035 176.749 174.700 0.024 0.000 1.039 126 T CA 1.478 63.592 62.100 0.024 0.000 1.142 126 T CB -0.285 68.617 68.868 0.058 0.000 0.866 126 T HN 0.218 nan 8.240 nan 0.000 0.444 127 N N 1.128 119.843 118.700 0.023 0.000 2.424 127 N HA 0.319 3.701 4.740 -2.263 0.000 0.178 127 N C 1.528 177.028 175.510 -0.016 0.000 1.060 127 N CA 0.987 54.039 53.050 0.003 0.000 0.901 127 N CB 0.358 38.828 38.487 -0.028 0.000 0.979 127 N HN 0.671 nan 8.380 nan 0.000 0.451 128 A N -0.154 122.663 122.820 -0.005 0.000 1.690 128 A HA 0.292 3.254 4.320 -2.263 0.000 0.213 128 A C 1.806 179.416 177.584 0.044 0.000 1.785 128 A CA -0.209 51.829 52.037 0.003 0.000 1.230 128 A CB -0.154 18.832 19.000 -0.024 0.000 1.175 128 A HN -0.005 nan 8.150 nan 0.000 0.468 129 I N 0.976 121.569 120.570 0.039 0.000 2.202 129 I HA -0.185 2.627 4.170 -2.263 0.000 0.242 129 I C 2.899 179.099 176.117 0.138 0.000 1.091 129 I CA 1.287 62.642 61.300 0.092 0.000 1.368 129 I CB -0.207 37.822 38.000 0.049 0.000 1.058 129 I HN 0.366 nan 8.210 nan 0.000 0.410 130 A N 1.175 124.029 122.820 0.058 0.000 1.877 130 A HA -0.105 2.857 4.320 -2.263 0.000 0.216 130 A C 0.082 177.672 177.584 0.010 0.000 1.186 130 A CA 1.671 53.717 52.037 0.016 0.000 0.620 130 A CB -1.925 17.055 19.000 -0.033 0.000 0.822 130 A HN 0.244 nan 8.150 nan 0.000 0.443 131 P HA -0.197 nan 4.420 nan 0.000 0.216 131 P C 1.489 178.814 177.300 0.042 0.000 1.153 131 P CA 1.341 64.446 63.100 0.007 0.000 0.858 131 P CB -0.167 31.539 31.700 0.011 0.000 0.789 132 F N 0.169 120.095 119.950 -0.040 0.000 2.102 132 F HA -0.174 2.994 4.527 -2.265 0.000 0.298 132 F C 1.891 177.679 175.800 -0.021 0.000 1.105 132 F CA 1.559 59.541 58.000 -0.029 0.000 1.239 132 F CB -1.052 37.934 39.000 -0.024 0.000 0.991 132 F HN -0.251 nan 8.300 nan 0.000 0.474 133 L N -0.106 121.005 121.223 -0.187 0.000 2.056 133 L HA -0.207 2.775 4.340 -2.263 0.000 0.207 133 L C 2.535 179.278 176.870 -0.211 0.000 1.078 133 L CA 1.113 55.778 54.840 -0.291 0.000 0.749 133 L CB -0.839 41.185 42.059 -0.059 0.000 0.901 133 L HN 0.229 nan 8.230 nan 0.000 0.433 134 L N -0.786 120.367 121.223 -0.118 0.000 2.046 134 L HA -0.213 2.769 4.340 -2.263 0.000 0.208 134 L C 2.649 179.489 176.870 -0.050 0.000 1.077 134 L CA 1.503 56.303 54.840 -0.067 0.000 0.747 134 L CB -0.868 41.153 42.059 -0.064 0.000 0.896 134 L HN 0.262 nan 8.230 nan 0.000 0.432 135 T N -0.436 114.048 114.554 -0.116 0.000 2.708 135 T HA -0.293 2.700 4.350 -2.263 0.000 0.266 135 T C 1.840 176.483 174.700 -0.096 0.000 1.037 135 T CA 1.770 63.809 62.100 -0.101 0.000 1.146 135 T CB -0.214 68.585 68.868 -0.115 0.000 0.865 135 T HN 0.288 nan 8.240 nan 0.000 0.435 136 M N 0.958 120.392 119.600 -0.276 0.000 2.080 136 M HA -0.153 2.969 4.480 -2.263 0.000 0.260 136 M C 2.343 178.561 176.300 -0.138 0.000 1.068 136 M CA 1.671 56.806 55.300 -0.276 0.000 1.109 136 M CB -0.208 32.106 32.600 -0.477 0.000 1.342 136 M HN 0.128 nan 8.290 nan 0.000 0.405 137 S N 0.166 115.806 115.700 -0.099 0.000 2.383 137 S HA -0.140 2.972 4.470 -2.263 0.000 0.227 137 S C 1.488 176.103 174.600 0.024 0.000 1.026 137 S CA 1.367 59.541 58.200 -0.044 0.000 0.981 137 S CB -0.590 62.597 63.200 -0.023 0.000 0.818 137 S HN 0.607 nan 8.310 nan 0.000 0.472 138 F N 2.549 122.466 119.950 -0.054 0.000 2.069 138 F HA -0.148 3.022 4.527 -2.261 0.000 0.298 138 F C 2.325 178.109 175.800 -0.028 0.000 1.113 138 F CA 1.309 59.313 58.000 0.006 0.000 1.214 138 F CB -0.655 38.339 39.000 -0.010 0.000 0.978 138 F HN 0.181 nan 8.300 nan 0.000 0.474 139 A N -0.157 122.727 122.820 0.107 0.000 1.898 139 A HA -0.196 2.766 4.320 -2.263 0.000 0.216 139 A C 2.103 179.561 177.584 -0.210 0.000 1.181 139 A CA 1.654 53.651 52.037 -0.067 0.000 0.620 139 A CB -0.858 18.078 19.000 -0.106 0.000 0.819 139 A HN 0.608 nan 8.150 nan 0.000 0.442 140 Q N -0.846 118.850 119.800 -0.174 0.000 2.167 140 Q HA -0.083 2.899 4.340 -2.263 0.000 0.202 140 Q C 1.901 177.780 176.000 -0.201 0.000 0.970 140 Q CA 0.885 56.578 55.803 -0.183 0.000 0.855 140 Q CB -0.079 28.571 28.738 -0.146 0.000 0.911 140 Q HN 0.408 nan 8.270 nan 0.000 0.438 141 R N 0.356 120.716 120.500 -0.234 0.000 2.307 141 R HA 0.048 3.030 4.340 -2.263 0.000 0.199 141 R C 0.568 176.709 176.300 -0.265 0.000 1.000 141 R CA 0.486 56.380 56.100 -0.344 0.000 1.023 141 R CB 0.110 30.099 30.300 -0.518 0.000 0.908 141 R HN 0.331 nan 8.270 nan 0.000 0.473 154 L N 1.441 122.738 121.223 0.124 0.000 2.292 154 L HA 0.666 3.648 4.340 -2.263 0.000 0.284 154 L C 0.580 177.546 176.870 0.160 0.000 1.065 154 L CA -0.296 54.670 54.840 0.209 0.000 0.806 154 L CB 1.340 43.554 42.059 0.259 0.000 1.175 154 L HN 0.531 nan 8.230 nan 0.000 0.431 155 S N 3.432 119.200 115.700 0.114 0.000 2.565 155 S HA 0.727 3.839 4.470 -2.263 0.000 0.269 155 S C -1.054 173.418 174.600 -0.214 0.000 1.153 155 S CA -0.889 57.291 58.200 -0.034 0.000 0.835 155 S CB 1.687 64.863 63.200 -0.040 0.000 1.122 155 S HN 0.410 nan 8.310 nan 0.000 0.462 156 I N 1.455 121.877 120.570 -0.246 0.000 2.569 156 I HA 0.640 3.452 4.170 -2.263 0.000 0.296 156 I C -1.155 174.853 176.117 -0.182 0.000 1.028 156 I CA -1.162 59.951 61.300 -0.311 0.000 1.082 156 I CB 2.225 40.010 38.000 -0.359 0.000 1.264 156 I HN 0.515 nan 8.210 nan 0.000 0.429 157 V N 4.900 124.716 119.914 -0.163 0.000 2.483 157 V HA 0.395 3.158 4.120 -2.263 0.000 0.297 157 V C -0.580 175.458 176.094 -0.094 0.000 1.027 157 V CA -0.802 61.432 62.300 -0.109 0.000 0.855 157 V CB 1.834 33.600 31.823 -0.094 0.000 0.995 157 V HN 0.623 nan 8.190 nan 0.000 0.424 158 N N 4.333 122.989 118.700 -0.073 0.000 2.419 158 N HA 0.426 3.809 4.740 -2.263 0.000 0.277 158 N C -0.819 174.664 175.510 -0.045 0.000 1.006 158 N CA -0.577 52.438 53.050 -0.058 0.000 0.923 158 N CB 2.123 40.579 38.487 -0.052 0.000 1.140 158 N HN 0.426 nan 8.380 nan 0.000 0.488 159 L N 2.719 123.920 121.223 -0.037 0.000 2.342 159 L HA 0.226 3.208 4.340 -2.263 0.000 0.285 159 L C 0.705 177.558 176.870 -0.029 0.000 1.095 159 L CA -0.018 54.805 54.840 -0.029 0.000 0.843 159 L CB -0.401 41.646 42.059 -0.019 0.000 1.201 159 L HN 0.551 nan 8.230 nan 0.000 0.445 160 C N 2.525 121.802 119.300 -0.038 0.000 1.860 160 C HA 0.528 3.630 4.460 -2.263 0.000 0.305 160 C C 0.472 175.438 174.990 -0.041 0.000 2.992 160 C CA -0.460 58.527 59.018 -0.053 0.000 1.874 160 C CB 1.460 29.162 27.740 -0.065 0.000 2.420 160 C HN 0.779 nan 8.230 nan 0.000 0.313 161 D N -1.334 119.034 120.400 -0.055 0.000 2.738 161 D HA 0.352 3.634 4.640 -2.263 0.000 0.218 161 D C 0.107 176.381 176.300 -0.044 0.000 1.345 161 D CA -0.114 53.868 54.000 -0.030 0.000 0.943 161 D CB 1.459 42.276 40.800 0.028 0.000 1.514 161 D HN 0.532 nan 8.370 nan 0.000 0.585 162 A N 3.777 126.576 122.820 -0.034 0.000 2.125 162 A HA -0.088 2.874 4.320 -2.263 0.000 0.219 162 A C 1.519 179.098 177.584 -0.009 0.000 1.156 162 A CA 0.922 52.944 52.037 -0.025 0.000 0.671 162 A CB -0.180 18.810 19.000 -0.017 0.000 0.794 162 A HN 0.552 nan 8.150 nan 0.000 0.459 163 M N 0.277 119.879 119.600 0.003 0.000 2.453 163 M HA 0.064 3.187 4.480 -2.263 0.000 0.239 163 M C 1.700 178.032 176.300 0.053 0.000 1.151 163 M CA 0.268 55.591 55.300 0.038 0.000 0.989 163 M CB -0.569 32.060 32.600 0.048 0.000 1.548 163 M HN 0.383 nan 8.290 nan 0.000 0.479 164 V N -1.556 118.354 119.914 -0.006 0.000 2.568 164 V HA -0.175 2.587 4.120 -2.263 0.000 0.253 164 V C 1.204 177.377 176.094 0.133 0.000 1.072 164 V CA 1.807 64.086 62.300 -0.034 0.000 1.084 164 V CB -0.687 30.893 31.823 -0.406 0.000 0.676 164 V HN 0.282 nan 8.190 nan 0.000 0.469 165 D N -0.106 120.352 120.400 0.097 0.000 2.339 165 D HA 0.124 3.406 4.640 -2.263 0.000 0.217 165 D C 0.721 177.090 176.300 0.115 0.000 1.050 165 D CA 0.415 54.499 54.000 0.141 0.000 0.856 165 D CB 0.378 41.239 40.800 0.102 0.000 0.922 165 D HN 0.638 nan 8.370 nan 0.000 0.518 166 Q N 1.014 120.879 119.800 0.109 0.000 3.230 166 Q HA 0.211 3.193 4.340 -2.263 0.000 0.303 166 Q C -2.374 173.701 176.000 0.125 0.000 0.884 166 Q CA -1.149 54.718 55.803 0.107 0.000 0.859 166 Q CB 2.202 30.998 28.738 0.097 0.000 1.432 166 Q HN 0.087 nan 8.270 nan 0.000 0.403 170 A N 3.041 125.986 122.820 0.207 0.000 2.945 170 A HA -0.163 2.799 4.320 -2.263 0.000 0.251 170 A C -0.484 177.099 177.584 -0.002 0.000 1.355 170 A CA 1.505 53.595 52.037 0.088 0.000 0.905 170 A CB -2.632 16.379 19.000 0.018 0.000 1.104 170 A HN 1.091 nan 8.150 nan 0.000 0.733 171 F N 0.918 120.877 119.950 0.016 0.000 2.963 171 F HA 0.259 3.429 4.527 -2.262 0.000 0.321 171 F C 1.799 177.642 175.800 0.071 0.000 1.234 171 F CA 0.493 58.500 58.000 0.012 0.000 1.296 171 F CB 0.276 39.287 39.000 0.019 0.000 0.981 171 F HN 0.398 nan 8.300 nan 0.000 0.507 172 S N -0.652 115.125 115.700 0.127 0.000 2.368 172 S HA -0.194 2.918 4.470 -2.263 0.000 0.225 172 S C 1.988 176.627 174.600 0.065 0.000 1.030 172 S CA 1.079 59.333 58.200 0.090 0.000 0.999 172 S CB -0.514 62.709 63.200 0.039 0.000 0.844 172 S HN 0.489 nan 8.310 nan 0.000 0.459 173 L N -0.241 120.999 121.223 0.028 0.000 2.056 173 L HA -0.056 2.927 4.340 -2.263 0.000 0.207 173 L C 2.673 179.556 176.870 0.021 0.000 1.078 173 L CA 1.847 56.688 54.840 0.000 0.000 0.749 173 L CB -0.710 41.327 42.059 -0.038 0.000 0.901 173 L HN 0.347 nan 8.230 nan 0.000 0.433 174 Y N 1.251 121.538 120.300 -0.023 0.000 2.097 174 Y HA -0.354 2.838 4.550 -2.264 0.000 0.282 174 Y C 2.495 178.460 175.900 0.109 0.000 1.152 174 Y CA 2.198 60.330 58.100 0.052 0.000 1.136 174 Y CB -0.438 38.117 38.460 0.157 0.000 0.975 174 Y HN 0.205 nan 8.280 nan 0.000 0.498 175 N N -0.089 118.615 118.700 0.007 0.000 2.120 175 N HA -0.209 3.173 4.740 -2.263 0.000 0.188 175 N C 1.799 177.322 175.510 0.022 0.000 1.024 175 N CA 2.072 55.118 53.050 -0.006 0.000 0.852 175 N CB -0.339 38.260 38.487 0.186 0.000 1.003 175 N HN 0.500 nan 8.380 nan 0.000 0.424 176 M N -0.764 118.836 119.600 -0.001 0.000 2.108 176 M HA -0.072 3.050 4.480 -2.263 0.000 0.261 176 M C 2.167 178.448 176.300 -0.032 0.000 1.066 176 M CA 1.782 57.073 55.300 -0.014 0.000 1.107 176 M CB -0.637 31.945 32.600 -0.031 0.000 1.356 176 M HN 0.295 nan 8.290 nan 0.000 0.406 177 G N 0.346 109.087 108.800 -0.098 0.000 2.421 177 G HA2 -0.190 2.412 3.960 -2.263 0.000 0.216 177 G HA3 -0.190 2.412 3.960 -2.263 0.000 0.216 177 G C 1.673 176.486 174.900 -0.145 0.000 1.171 177 G CA 0.749 45.780 45.100 -0.114 0.000 0.775 177 G HN 0.235 nan 8.290 nan 0.000 0.543 178 K N 0.196 120.435 120.400 -0.268 0.000 2.097 178 K HA -0.010 2.952 4.320 -2.263 0.000 0.205 178 K C 2.069 178.575 176.600 -0.157 0.000 1.050 178 K CA 0.667 56.803 56.287 -0.251 0.000 0.938 178 K CB -0.609 31.659 32.500 -0.387 0.000 0.718 178 K HN 0.442 nan 8.250 nan 0.000 0.442 179 H N 0.470 119.463 119.070 -0.129 0.000 2.353 179 H HA -0.059 3.141 4.556 -2.260 0.000 0.300 179 H C 1.920 177.209 175.328 -0.067 0.000 1.090 179 H CA 1.572 57.573 56.048 -0.077 0.000 1.327 179 H CB 0.141 29.868 29.762 -0.060 0.000 1.383 179 H HN 0.194 nan 8.280 nan 0.000 0.508 180 A N 1.026 123.874 122.820 0.046 0.000 1.940 180 A HA -0.147 2.815 4.320 -2.263 0.000 0.219 180 A C 2.457 180.032 177.584 -0.016 0.000 1.176 180 A CA 1.190 53.227 52.037 -0.001 0.000 0.631 180 A CB -0.667 18.316 19.000 -0.028 0.000 0.814 180 A HN 0.280 nan 8.150 nan 0.000 0.446 181 L N -0.202 121.000 121.223 -0.034 0.000 2.141 181 L HA -0.076 2.906 4.340 -2.263 0.000 0.209 181 L C 2.365 179.213 176.870 -0.036 0.000 1.094 181 L CA 1.564 56.383 54.840 -0.035 0.000 0.763 181 L CB -0.412 41.614 42.059 -0.055 0.000 0.908 181 L HN 0.162 nan 8.230 nan 0.000 0.437 182 V N -0.187 119.695 119.914 -0.052 0.000 2.295 182 V HA -0.210 2.552 4.120 -2.263 0.000 0.246 182 V C 2.613 178.697 176.094 -0.016 0.000 1.049 182 V CA 1.786 64.057 62.300 -0.047 0.000 1.024 182 V CB -1.621 30.157 31.823 -0.076 0.000 0.648 182 V HN 0.598 nan 8.190 nan 0.000 0.447 183 G N -0.059 108.740 108.800 -0.003 0.000 2.440 183 G HA2 -0.280 2.322 3.960 -2.263 0.000 0.218 183 G HA3 -0.280 2.322 3.960 -2.263 0.000 0.218 183 G C 1.591 176.495 174.900 0.008 0.000 1.154 183 G CA 1.256 46.359 45.100 0.004 0.000 0.767 183 G HN 0.442 nan 8.290 nan 0.000 0.552 184 L N 1.014 122.244 121.223 0.011 0.000 2.046 184 L HA -0.008 2.974 4.340 -2.263 0.000 0.208 184 L C 2.899 179.785 176.870 0.026 0.000 1.077 184 L CA 2.640 57.504 54.840 0.040 0.000 0.747 184 L CB -1.062 41.033 42.059 0.059 0.000 0.896 184 L HN 0.194 nan 8.230 nan 0.000 0.432 185 T N -0.571 113.985 114.554 0.003 0.000 2.684 185 T HA -0.246 2.746 4.350 -2.263 0.000 0.267 185 T C 1.811 176.509 174.700 -0.004 0.000 1.036 185 T CA 1.982 64.076 62.100 -0.010 0.000 1.148 185 T CB -0.229 68.625 68.868 -0.023 0.000 0.863 185 T HN 0.498 nan 8.240 nan 0.000 0.436 186 Q N 0.577 120.377 119.800 -0.000 0.000 2.016 186 Q HA -0.050 2.932 4.340 -2.263 0.000 0.200 186 Q C 2.837 178.845 176.000 0.012 0.000 0.978 186 Q CA 1.496 57.301 55.803 0.003 0.000 0.833 186 Q CB -0.236 28.504 28.738 0.004 0.000 0.895 186 Q HN 0.369 nan 8.270 nan 0.000 0.427 187 S N 0.724 116.437 115.700 0.022 0.000 2.359 187 S HA -0.181 2.931 4.470 -2.263 0.000 0.224 187 S C 2.050 176.678 174.600 0.046 0.000 1.035 187 S CA 1.146 59.367 58.200 0.035 0.000 1.018 187 S CB -0.322 62.903 63.200 0.043 0.000 0.876 187 S HN 0.502 nan 8.310 nan 0.000 0.448 188 A N 1.325 124.174 122.820 0.048 0.000 1.930 188 A HA 0.204 3.166 4.320 -2.263 0.000 0.217 188 A C 2.323 179.927 177.584 0.034 0.000 1.175 188 A CA 1.553 53.618 52.037 0.046 0.000 0.627 188 A CB -0.975 18.045 19.000 0.033 0.000 0.815 188 A HN 0.500 nan 8.150 nan 0.000 0.443 189 A N -0.093 122.736 122.820 0.015 0.000 1.877 189 A HA -0.073 2.889 4.320 -2.263 0.000 0.216 189 A C 2.180 179.773 177.584 0.014 0.000 1.186 189 A CA 1.513 53.553 52.037 0.004 0.000 0.620 189 A CB -0.628 18.364 19.000 -0.013 0.000 0.822 189 A HN 0.466 nan 8.150 nan 0.000 0.443 190 L N -1.033 120.200 121.223 0.017 0.000 2.012 190 L HA -0.223 2.759 4.340 -2.263 0.000 0.210 190 L C 2.746 179.642 176.870 0.043 0.000 1.073 190 L CA 2.075 56.927 54.840 0.019 0.000 0.748 190 L CB -0.386 41.685 42.059 0.020 0.000 0.891 190 L HN 0.624 nan 8.230 nan 0.000 0.431 191 E N 0.076 120.316 120.200 0.066 0.000 2.158 191 E HA -0.146 2.846 4.350 -2.263 0.000 0.191 191 E C 2.168 178.877 176.600 0.181 0.000 0.982 191 E CA 0.625 57.088 56.400 0.106 0.000 0.823 191 E CB 0.153 29.912 29.700 0.099 0.000 0.766 191 E HN 0.467 nan 8.360 nan 0.000 0.468 192 L N -0.005 121.315 121.223 0.160 0.000 2.529 192 L HA 0.202 3.184 4.340 -2.263 0.000 0.223 192 L C 2.425 179.435 176.870 0.234 0.000 1.113 192 L CA 0.318 55.306 54.840 0.246 0.000 0.861 192 L CB -0.109 42.032 42.059 0.136 0.000 1.012 192 L HN 0.147 nan 8.230 nan 0.000 0.461 193 A N 1.546 124.432 122.820 0.111 0.000 1.927 193 A HA -0.163 2.799 4.320 -2.263 0.000 0.220 193 A C -0.052 177.545 177.584 0.021 0.000 1.185 193 A CA 1.812 53.875 52.037 0.043 0.000 0.639 193 A CB -1.767 17.227 19.000 -0.010 0.000 0.820 193 A HN 0.285 nan 8.150 nan 0.000 0.451 194 P HA -0.118 nan 4.420 nan 0.000 0.222 194 P C 0.356 177.488 177.300 -0.279 0.000 1.147 194 P CA 0.962 63.950 63.100 -0.187 0.000 0.790 194 P CB -0.176 31.329 31.700 -0.324 0.000 0.780 195 Y N -1.693 118.616 120.300 0.015 0.000 2.466 195 Y HA 0.340 3.530 4.550 -2.265 0.000 0.272 195 Y C 1.873 177.790 175.900 0.029 0.000 1.169 195 Y CA 0.439 58.551 58.100 0.022 0.000 1.285 195 Y CB -0.579 37.899 38.460 0.030 0.000 1.078 195 Y HN -0.031 nan 8.280 nan 0.000 0.523 196 G N 1.069 109.947 108.800 0.129 0.000 2.143 196 G HA2 -0.305 2.297 3.960 -2.263 0.000 0.248 196 G HA3 -0.305 2.297 3.960 -2.263 0.000 0.248 196 G C -0.047 174.922 174.900 0.115 0.000 0.991 196 G CA 0.088 45.244 45.100 0.094 0.000 0.689 196 G HN 0.354 nan 8.290 nan 0.000 0.522 197 I N 0.968 121.629 120.570 0.151 0.000 2.312 197 I HA 0.384 3.196 4.170 -2.263 0.000 0.290 197 I C 0.943 177.106 176.117 0.077 0.000 1.008 197 I CA -0.746 60.646 61.300 0.152 0.000 1.226 197 I CB 0.920 39.052 38.000 0.220 0.000 1.371 197 I HN 0.022 nan 8.210 nan 0.000 0.468 198 R N 4.901 125.422 120.500 0.035 0.000 2.459 198 R HA 0.701 3.684 4.340 -2.263 0.000 0.281 198 R C -1.049 175.227 176.300 -0.039 0.000 1.050 198 R CA -0.723 55.368 56.100 -0.014 0.000 1.055 198 R CB 1.832 32.111 30.300 -0.035 0.000 1.045 198 R HN 0.339 nan 8.270 nan 0.000 0.495 199 V N 3.167 123.053 119.914 -0.047 0.000 2.524 199 V HA 0.358 3.121 4.120 -2.263 0.000 0.297 199 V C -0.615 175.448 176.094 -0.053 0.000 1.035 199 V CA -0.897 61.366 62.300 -0.062 0.000 0.867 199 V CB 1.513 33.307 31.823 -0.047 0.000 1.004 199 V HN 0.807 nan 8.190 nan 0.000 0.426 200 N N 2.064 120.727 118.700 -0.061 0.000 2.831 200 N HA 0.770 4.152 4.740 -2.263 0.000 0.276 200 N C -0.361 175.124 175.510 -0.043 0.000 1.416 200 N CA -0.397 52.627 53.050 -0.043 0.000 0.799 200 N CB 2.846 41.309 38.487 -0.040 0.000 1.554 200 N HN 0.796 nan 8.380 nan 0.000 0.541 201 G N -0.512 108.273 108.800 -0.026 0.000 2.563 201 G HA2 0.598 3.200 3.960 -2.263 0.000 0.302 201 G HA3 0.598 3.200 3.960 -2.263 0.000 0.302 201 G C -1.368 173.526 174.900 -0.011 0.000 1.301 201 G CA -0.326 44.757 45.100 -0.027 0.000 0.965 201 G HN 0.243 nan 8.290 nan 0.000 0.480 202 V N 0.413 120.317 119.914 -0.016 0.000 2.487 202 V HA 0.708 3.470 4.120 -2.263 0.000 0.298 202 V C 0.145 176.226 176.094 -0.021 0.000 1.028 202 V CA -0.722 61.574 62.300 -0.008 0.000 0.860 202 V CB 1.588 33.408 31.823 -0.005 0.000 0.991 202 V HN 1.150 nan 8.190 nan 0.000 0.427 203 A N 7.135 129.942 122.820 -0.021 0.000 2.508 203 A HA 0.811 3.773 4.320 -2.263 0.000 0.336 203 A C -2.748 174.816 177.584 -0.032 0.000 1.360 203 A CA -1.639 50.380 52.037 -0.031 0.000 0.841 203 A CB 0.514 19.493 19.000 -0.034 0.000 1.136 203 A HN 0.599 nan 8.150 nan 0.000 0.489 204 P HA 0.268 nan 4.420 nan 0.000 0.272 204 P C 0.989 178.255 177.300 -0.058 0.000 1.230 204 P CA 0.250 63.319 63.100 -0.053 0.000 0.788 204 P CB 1.189 32.845 31.700 -0.073 0.000 0.949 205 G N 0.583 109.349 108.800 -0.056 0.000 2.593 205 G HA2 0.289 2.892 3.960 -2.263 0.000 0.212 205 G HA3 0.289 2.892 3.960 -2.263 0.000 0.212 205 G C -0.299 174.531 174.900 -0.116 0.000 1.934 205 G CA 0.075 45.142 45.100 -0.056 0.000 0.861 205 G HN 0.535 nan 8.290 nan 0.000 0.629 206 V N -0.967 118.890 119.914 -0.096 0.000 2.370 206 V HA 0.741 3.503 4.120 -2.263 0.000 0.283 206 V C 0.036 176.065 176.094 -0.109 0.000 1.023 206 V CA -0.078 62.128 62.300 -0.157 0.000 0.857 206 V CB 0.904 32.641 31.823 -0.144 0.000 0.985 206 V HN 0.510 nan 8.190 nan 0.000 0.443 207 S N 4.601 120.216 115.700 -0.142 0.000 3.831 207 S HA 0.612 3.724 4.470 -2.263 0.000 0.222 207 S C 0.115 174.648 174.600 -0.111 0.000 1.036 207 S CA -0.885 57.253 58.200 -0.103 0.000 1.519 207 S CB 0.601 63.744 63.200 -0.094 0.000 1.039 207 S HN 0.819 nan 8.310 nan 0.000 0.690 208 L N 2.670 123.834 121.223 -0.099 0.000 2.584 208 L HA 0.138 3.121 4.340 -2.263 0.000 0.272 208 L C -0.410 176.388 176.870 -0.119 0.000 1.195 208 L CA -0.032 54.757 54.840 -0.087 0.000 0.920 208 L CB -0.344 41.675 42.059 -0.067 0.000 1.173 208 L HN 0.471 nan 8.230 nan 0.000 0.489 209 L N 5.481 126.647 121.223 -0.096 0.000 2.456 209 L HA 0.332 3.314 4.340 -2.263 0.000 0.257 209 L C -1.796 175.031 176.870 -0.071 0.000 1.162 209 L CA -1.788 52.987 54.840 -0.109 0.000 0.808 209 L CB 0.137 42.157 42.059 -0.064 0.000 1.136 209 L HN 0.422 nan 8.230 nan 0.000 0.466 210 P HA -0.058 nan 4.420 nan 0.000 0.265 210 P C 0.571 177.873 177.300 0.003 0.000 1.193 210 P CA -0.010 63.083 63.100 -0.011 0.000 0.765 210 P CB 0.797 32.512 31.700 0.024 0.000 0.823 211 V N 3.186 123.104 119.914 0.006 0.000 2.515 211 V HA -0.209 2.554 4.120 -2.263 0.000 0.250 211 V C 1.810 177.913 176.094 0.016 0.000 1.058 211 V CA 2.545 64.849 62.300 0.008 0.000 1.064 211 V CB -1.022 30.804 31.823 0.005 0.000 0.675 211 V HN 0.644 nan 8.190 nan 0.000 0.461 212 A N -0.477 122.357 122.820 0.023 0.000 2.208 212 A HA 0.247 3.210 4.320 -2.263 0.000 0.209 212 A C 1.421 179.028 177.584 0.037 0.000 1.161 212 A CA 0.437 52.490 52.037 0.028 0.000 0.782 212 A CB -0.426 18.591 19.000 0.029 0.000 0.816 212 A HN 0.634 nan 8.150 nan 0.000 0.477 213 M N 1.310 120.935 119.600 0.043 0.000 2.252 213 M HA 0.292 3.414 4.480 -2.263 0.000 0.348 213 M C 0.702 177.035 176.300 0.055 0.000 1.334 213 M CA 0.103 55.438 55.300 0.058 0.000 1.071 213 M CB 0.307 32.945 32.600 0.063 0.000 1.763 213 M HN 0.302 nan 8.290 nan 0.000 0.452 214 G N 3.711 112.546 108.800 0.059 0.000 2.491 214 G HA2 0.020 2.622 3.960 -2.263 0.000 0.238 214 G HA3 0.020 2.622 3.960 -2.263 0.000 0.238 214 G C 0.512 175.445 174.900 0.055 0.000 1.277 214 G CA -0.519 44.611 45.100 0.050 0.000 0.851 214 G HN 0.901 nan 8.290 nan 0.000 0.573 215 E N 0.698 120.923 120.200 0.042 0.000 2.209 215 E HA -0.162 2.830 4.350 -2.263 0.000 0.196 215 E C 2.044 178.672 176.600 0.046 0.000 0.993 215 E CA 1.088 57.514 56.400 0.042 0.000 0.819 215 E CB 0.016 29.733 29.700 0.030 0.000 0.745 215 E HN 0.885 nan 8.360 nan 0.000 0.477 216 E N 0.950 121.175 120.200 0.040 0.000 2.077 216 E HA -0.219 2.773 4.350 -2.263 0.000 0.193 216 E C 2.044 178.672 176.600 0.047 0.000 0.989 216 E CA 1.214 57.634 56.400 0.034 0.000 0.800 216 E CB 0.062 29.777 29.700 0.025 0.000 0.746 216 E HN 0.263 nan 8.360 nan 0.000 0.452 217 E N 0.292 120.537 120.200 0.075 0.000 2.072 217 E HA -0.167 2.825 4.350 -2.263 0.000 0.190 217 E C 1.976 178.699 176.600 0.205 0.000 0.982 217 E CA 0.791 57.265 56.400 0.123 0.000 0.803 217 E CB 0.148 29.939 29.700 0.152 0.000 0.755 217 E HN 0.120 nan 8.360 nan 0.000 0.453 218 K N 0.507 121.009 120.400 0.170 0.000 2.044 218 K HA -0.189 2.773 4.320 -2.263 0.000 0.210 218 K C 1.797 178.497 176.600 0.167 0.000 1.049 218 K CA 1.694 58.087 56.287 0.177 0.000 0.927 218 K CB -0.120 32.436 32.500 0.094 0.000 0.713 218 K HN 0.168 nan 8.250 nan 0.000 0.443 219 D N 0.550 121.007 120.400 0.095 0.000 2.178 219 D HA -0.088 3.194 4.640 -2.263 0.000 0.202 219 D C 1.705 178.024 176.300 0.032 0.000 0.974 219 D CA 0.994 55.029 54.000 0.058 0.000 0.841 219 D CB 0.045 40.863 40.800 0.031 0.000 0.953 219 D HN 0.180 nan 8.370 nan 0.000 0.478 220 K N -0.408 119.993 120.400 0.001 0.000 2.057 220 K HA -0.156 2.806 4.320 -2.263 0.000 0.207 220 K C 2.160 178.650 176.600 -0.184 0.000 1.049 220 K CA 0.967 57.183 56.287 -0.118 0.000 0.931 220 K CB -0.161 32.225 32.500 -0.189 0.000 0.714 220 K HN 0.235 nan 8.250 nan 0.000 0.440 221 W N 1.231 122.526 121.300 -0.008 0.000 2.379 221 W HA -0.076 3.226 4.660 -2.263 0.000 0.307 221 W C 2.378 178.885 176.519 -0.019 0.000 1.200 221 W CA 0.800 58.136 57.345 -0.015 0.000 1.297 221 W CB -0.116 29.332 29.460 -0.020 0.000 1.140 221 W HN 0.005 nan 8.180 nan 0.000 0.507 222 R N 0.159 120.781 120.500 0.204 0.000 2.091 222 R HA -0.144 2.838 4.340 -2.263 0.000 0.238 222 R C 2.106 178.441 176.300 0.058 0.000 1.136 222 R CA 1.552 57.718 56.100 0.110 0.000 0.959 222 R CB -0.532 29.812 30.300 0.074 0.000 0.856 222 R HN 0.185 nan 8.270 nan 0.000 0.437 223 R N 0.778 121.291 120.500 0.023 0.000 2.193 223 R HA -0.109 2.873 4.340 -2.263 0.000 0.229 223 R C 1.920 178.206 176.300 -0.022 0.000 1.110 223 R CA 1.140 57.233 56.100 -0.011 0.000 0.988 223 R CB -0.070 30.208 30.300 -0.037 0.000 0.871 223 R HN 0.261 nan 8.270 nan 0.000 0.458 224 K N 0.297 120.686 120.400 -0.019 0.000 2.288 224 K HA 0.006 2.968 4.320 -2.263 0.000 0.201 224 K C 0.429 177.032 176.600 0.006 0.000 1.048 224 K CA 0.568 56.840 56.287 -0.025 0.000 0.956 224 K CB 0.241 32.731 32.500 -0.016 0.000 0.746 224 K HN -0.048 nan 8.250 nan 0.000 0.461 225 V N 3.291 123.223 119.914 0.030 0.000 2.389 225 V HA 0.046 2.808 4.120 -2.263 0.000 0.264 225 V C -1.710 174.387 176.094 0.005 0.000 1.049 225 V CA -1.230 61.087 62.300 0.028 0.000 0.932 225 V CB 1.075 32.922 31.823 0.041 0.000 1.011 225 V HN 0.005 nan 8.190 nan 0.000 0.475 226 P HA -0.117 nan 4.420 nan 0.000 0.215 226 P C 0.605 177.900 177.300 -0.008 0.000 1.153 226 P CA 0.714 63.806 63.100 -0.013 0.000 0.853 226 P CB 0.202 31.892 31.700 -0.017 0.000 0.788 227 L N -0.402 120.818 121.223 -0.005 0.000 2.375 227 L HA 0.456 3.438 4.340 -2.263 0.000 0.276 227 L C 1.063 177.931 176.870 -0.003 0.000 1.162 227 L CA 0.398 55.235 54.840 -0.005 0.000 0.991 227 L CB -1.146 40.908 42.059 -0.007 0.000 1.315 227 L HN 0.283 nan 8.230 nan 0.000 0.431 228 G N 2.380 111.178 108.800 -0.003 0.000 2.175 228 G HA2 -0.267 2.336 3.960 -2.263 0.000 0.244 228 G HA3 -0.267 2.336 3.960 -2.263 0.000 0.244 228 G C 0.535 175.437 174.900 0.003 0.000 0.982 228 G CA -0.093 45.007 45.100 -0.001 0.000 0.641 228 G HN 0.533 nan 8.290 nan 0.000 0.527 229 R N -1.060 119.443 120.500 0.005 0.000 3.322 229 R HA -0.210 2.772 4.340 -2.263 0.000 0.253 229 R C 0.686 176.997 176.300 0.019 0.000 0.987 229 R CA 2.032 58.139 56.100 0.011 0.000 0.666 229 R CB -2.331 27.972 30.300 0.004 0.000 1.072 229 R HN 1.302 nan 8.270 nan 0.000 0.447 230 R N -1.017 119.495 120.500 0.021 0.000 2.710 230 R HA 0.397 3.380 4.340 -2.263 0.000 0.270 230 R C -0.163 176.150 176.300 0.022 0.000 1.021 230 R CA -1.229 54.884 56.100 0.022 0.000 0.889 230 R CB 1.419 31.726 30.300 0.011 0.000 1.243 230 R HN 0.054 nan 8.270 nan 0.000 0.464 231 E N 1.927 122.138 120.200 0.018 0.000 2.392 231 E HA 0.302 3.294 4.350 -2.263 0.000 0.259 231 E C -0.469 176.124 176.600 -0.012 0.000 1.108 231 E CA -0.401 55.998 56.400 -0.000 0.000 0.916 231 E CB 0.915 30.606 29.700 -0.016 0.000 0.989 231 E HN 0.660 nan 8.360 nan 0.000 0.432 232 A N 2.265 125.070 122.820 -0.024 0.000 2.477 232 A HA 0.249 3.211 4.320 -2.263 0.000 0.246 232 A C 0.583 178.150 177.584 -0.028 0.000 1.078 232 A CA 0.068 52.090 52.037 -0.025 0.000 0.770 232 A CB -0.107 18.874 19.000 -0.031 0.000 1.011 232 A HN 0.739 nan 8.150 nan 0.000 0.494 233 S N 1.742 117.429 115.700 -0.021 0.000 2.589 233 S HA 0.389 3.501 4.470 -2.263 0.000 0.265 233 S C 1.304 175.890 174.600 -0.024 0.000 1.342 233 S CA -0.117 58.071 58.200 -0.021 0.000 1.005 233 S CB 0.967 64.159 63.200 -0.014 0.000 0.909 233 S HN 1.608 nan 8.310 nan 0.000 0.555 234 A N 0.984 123.790 122.820 -0.024 0.000 1.972 234 A HA -0.039 2.924 4.320 -2.263 0.000 0.219 234 A C 1.996 179.570 177.584 -0.016 0.000 1.169 234 A CA 1.621 53.644 52.037 -0.023 0.000 0.635 234 A CB -1.045 17.942 19.000 -0.021 0.000 0.810 234 A HN 0.895 nan 8.150 nan 0.000 0.446 235 E N -0.014 120.179 120.200 -0.011 0.000 2.106 235 E HA -0.170 2.822 4.350 -2.263 0.000 0.192 235 E C 2.186 178.784 176.600 -0.005 0.000 0.984 235 E CA 1.429 57.826 56.400 -0.005 0.000 0.806 235 E CB -0.254 29.445 29.700 -0.002 0.000 0.750 235 E HN 0.757 nan 8.360 nan 0.000 0.458 236 Q N -0.174 119.620 119.800 -0.009 0.000 2.119 236 Q HA -0.125 2.857 4.340 -2.263 0.000 0.201 236 Q C 1.923 177.917 176.000 -0.010 0.000 0.972 236 Q CA 0.850 56.647 55.803 -0.010 0.000 0.847 236 Q CB -0.024 28.705 28.738 -0.015 0.000 0.903 236 Q HN 0.271 nan 8.270 nan 0.000 0.433 237 I N 0.809 121.370 120.570 -0.014 0.000 2.179 237 I HA -0.226 2.586 4.170 -2.263 0.000 0.242 237 I C 2.380 178.494 176.117 -0.006 0.000 1.088 237 I CA 1.370 62.661 61.300 -0.014 0.000 1.357 237 I CB -1.640 36.345 38.000 -0.025 0.000 1.051 237 I HN 0.124 nan 8.210 nan 0.000 0.409 238 A N 0.617 123.433 122.820 -0.006 0.000 1.940 238 A HA -0.240 2.722 4.320 -2.263 0.000 0.219 238 A C 1.999 179.591 177.584 0.012 0.000 1.176 238 A CA 2.020 54.055 52.037 -0.003 0.000 0.631 238 A CB -0.667 18.331 19.000 -0.004 0.000 0.814 238 A HN 0.377 nan 8.150 nan 0.000 0.446 239 D N -0.044 120.367 120.400 0.018 0.000 2.149 239 D HA -0.083 3.200 4.640 -2.263 0.000 0.198 239 D C 2.217 178.560 176.300 0.071 0.000 0.990 239 D CA 1.514 55.535 54.000 0.036 0.000 0.839 239 D CB -0.342 40.468 40.800 0.018 0.000 0.948 239 D HN 0.454 nan 8.370 nan 0.000 0.460 240 A N 0.449 123.304 122.820 0.059 0.000 1.930 240 A HA -0.097 2.865 4.320 -2.263 0.000 0.217 240 A C 2.538 180.196 177.584 0.124 0.000 1.175 240 A CA 0.967 53.068 52.037 0.106 0.000 0.627 240 A CB -0.603 18.435 19.000 0.064 0.000 0.815 240 A HN 0.136 nan 8.150 nan 0.000 0.443 241 V N 0.686 120.630 119.914 0.050 0.000 2.295 241 V HA -0.246 2.516 4.120 -2.263 0.000 0.246 241 V C 2.436 178.532 176.094 0.004 0.000 1.049 241 V CA 1.710 64.014 62.300 0.007 0.000 1.024 241 V CB -0.680 31.124 31.823 -0.031 0.000 0.648 241 V HN 0.503 nan 8.190 nan 0.000 0.447 242 I N -0.319 120.268 120.570 0.028 0.000 2.208 242 I HA -0.251 2.561 4.170 -2.263 0.000 0.245 242 I C 2.382 178.552 176.117 0.088 0.000 1.097 242 I CA 1.912 63.235 61.300 0.038 0.000 1.363 242 I CB -1.189 36.846 38.000 0.059 0.000 1.051 242 I HN 0.387 nan 8.210 nan 0.000 0.413 243 F N 1.934 121.884 119.950 -0.001 0.000 2.095 243 F HA -0.219 4.319 4.527 0.019 0.000 0.298 243 F C 2.355 178.161 175.800 0.010 0.000 1.104 243 F CA 1.673 59.678 58.000 0.009 0.000 1.232 243 F CB -0.647 38.355 39.000 0.005 0.000 0.987 243 F HN -0.065 nan 8.300 nan 0.000 0.475 244 L N 0.126 121.236 121.223 -0.189 0.000 2.191 244 L HA -0.145 2.837 4.340 -2.263 0.000 0.212 244 L C 2.319 179.049 176.870 -0.234 0.000 1.103 244 L CA 1.160 55.815 54.840 -0.309 0.000 0.769 244 L CB -0.669 41.328 42.059 -0.102 0.000 0.908 244 L HN 0.305 nan 8.230 nan 0.000 0.438 245 V N -4.155 115.675 119.914 -0.141 0.000 3.541 245 V HA 0.095 2.858 4.120 -2.263 0.000 0.267 245 V C 1.361 177.438 176.094 -0.028 0.000 1.213 245 V CA 0.201 62.455 62.300 -0.076 0.000 1.149 245 V CB -0.471 31.306 31.823 -0.075 0.000 0.822 245 V HN 0.374 nan 8.190 nan 0.000 0.462 246 S N 0.766 116.418 115.700 -0.081 0.000 2.624 246 S HA 0.525 3.637 4.470 -2.263 0.000 0.263 246 S C 1.473 176.032 174.600 -0.069 0.000 1.287 246 S CA 0.223 58.402 58.200 -0.034 0.000 0.990 246 S CB 0.964 64.158 63.200 -0.010 0.000 0.950 246 S HN 0.618 nan 8.310 nan 0.000 0.561 247 G N 0.291 109.080 108.800 -0.018 0.000 2.498 247 G HA2 -0.069 2.534 3.960 -2.263 0.000 0.219 247 G HA3 -0.069 2.534 3.960 -2.263 0.000 0.219 247 G C 1.145 176.035 174.900 -0.016 0.000 1.119 247 G CA 0.501 45.594 45.100 -0.012 0.000 0.766 247 G HN 0.701 nan 8.290 nan 0.000 0.552 248 S N 0.102 115.790 115.700 -0.020 0.000 2.607 248 S HA 0.290 3.402 4.470 -2.263 0.000 0.224 248 S C 1.763 176.314 174.600 -0.083 0.000 0.969 248 S CA 0.563 58.788 58.200 0.042 0.000 0.927 248 S CB 0.206 63.534 63.200 0.215 0.000 0.772 248 S HN 0.542 nan 8.310 nan 0.000 0.533 249 A N 0.252 122.901 122.820 -0.284 0.000 2.606 249 A HA 0.313 3.275 4.320 -2.263 0.000 0.290 249 A C 1.296 178.801 177.584 -0.131 0.000 1.174 249 A CA -0.368 51.441 52.037 -0.380 0.000 0.958 249 A CB 0.110 18.636 19.000 -0.791 0.000 1.194 249 A HN 0.291 nan 8.150 nan 0.000 0.526 250 Q N -1.474 118.305 119.800 -0.034 0.000 2.436 250 Q HA -0.079 2.903 4.340 -2.263 0.000 0.209 250 Q C 0.680 176.737 176.000 0.095 0.000 0.965 250 Q CA 0.991 56.805 55.803 0.019 0.000 0.910 250 Q CB -0.045 28.714 28.738 0.034 0.000 0.980 250 Q HN 0.833 nan 8.270 nan 0.000 0.491 251 Y N 0.019 120.303 120.300 -0.026 0.000 2.458 251 Y HA 0.228 3.409 4.550 -2.282 0.000 0.256 251 Y C 0.258 176.154 175.900 -0.007 0.000 1.159 251 Y CA -0.259 57.836 58.100 -0.007 0.000 1.261 251 Y CB 0.680 39.144 38.460 0.007 0.000 1.119 251 Y HN -0.107 nan 8.280 nan 0.000 0.524 252 I N 1.081 121.669 120.570 0.031 0.000 2.312 252 I HA 0.209 3.021 4.170 -2.263 0.000 0.291 252 I C 0.111 176.189 176.117 -0.066 0.000 1.031 252 I CA 0.043 61.338 61.300 -0.008 0.000 1.293 252 I CB 1.004 39.003 38.000 -0.001 0.000 1.403 252 I HN -0.060 nan 8.210 nan 0.000 0.484 253 T N 3.636 118.141 114.554 -0.081 0.000 2.923 253 T HA 0.536 3.528 4.350 -2.263 0.000 0.311 253 T C 0.415 175.085 174.700 -0.050 0.000 1.183 253 T CA 0.296 62.353 62.100 -0.071 0.000 1.020 253 T CB 1.502 70.319 68.868 -0.086 0.000 1.165 253 T HN 0.930 nan 8.240 nan 0.000 0.482 254 G N 2.380 111.160 108.800 -0.035 0.000 2.153 254 G HA2 -0.203 2.399 3.960 -2.263 0.000 0.252 254 G HA3 -0.203 2.399 3.960 -2.263 0.000 0.252 254 G C 0.100 174.993 174.900 -0.011 0.000 0.994 254 G CA 0.462 45.548 45.100 -0.022 0.000 0.698 254 G HN 0.933 nan 8.290 nan 0.000 0.521 255 S N -0.462 115.234 115.700 -0.006 0.000 2.509 255 S HA 0.749 3.861 4.470 -2.263 0.000 0.297 255 S C 0.169 174.775 174.600 0.009 0.000 1.118 255 S CA -0.510 57.697 58.200 0.012 0.000 1.074 255 S CB 1.661 64.882 63.200 0.035 0.000 1.038 255 S HN 0.368 nan 8.310 nan 0.000 0.498 256 I N 3.035 123.610 120.570 0.009 0.000 2.382 256 I HA 0.375 3.188 4.170 -2.263 0.000 0.286 256 I C -0.712 175.414 176.117 0.015 0.000 1.002 256 I CA -0.408 60.894 61.300 0.003 0.000 1.135 256 I CB 1.125 39.115 38.000 -0.017 0.000 1.288 256 I HN 0.455 nan 8.210 nan 0.000 0.448 257 I N 6.640 127.226 120.570 0.028 0.000 2.322 257 I HA 0.168 2.980 4.170 -2.263 0.000 0.292 257 I C 0.550 176.673 176.117 0.010 0.000 1.060 257 I CA -0.437 60.882 61.300 0.032 0.000 1.309 257 I CB 0.605 38.644 38.000 0.066 0.000 1.415 257 I HN 0.546 nan 8.210 nan 0.000 0.492 258 K N 6.172 126.573 120.400 0.001 0.000 2.412 258 K HA 0.276 3.238 4.320 -2.263 0.000 0.281 258 K C -0.807 175.787 176.600 -0.009 0.000 1.027 258 K CA -0.166 56.117 56.287 -0.007 0.000 0.989 258 K CB 0.817 33.313 32.500 -0.006 0.000 0.935 258 K HN 0.450 nan 8.250 nan 0.000 0.475 259 V N 5.760 125.665 119.914 -0.014 0.000 2.313 259 V HA 0.096 2.858 4.120 -2.263 0.000 0.262 259 V C -0.411 175.672 176.094 -0.020 0.000 1.011 259 V CA -0.528 61.762 62.300 -0.017 0.000 0.858 259 V CB 0.625 32.438 31.823 -0.017 0.000 1.104 259 V HN 0.992 nan 8.190 nan 0.000 0.456 260 D N 1.517 121.908 120.400 -0.015 0.000 2.539 260 D HA 0.146 3.429 4.640 -2.263 0.000 0.232 260 D C 1.365 177.663 176.300 -0.002 0.000 1.256 260 D CA 0.446 54.439 54.000 -0.010 0.000 0.810 260 D CB 0.711 41.508 40.800 -0.006 0.000 1.090 260 D HN 0.616 nan 8.370 nan 0.000 0.519 261 G N 0.606 109.402 108.800 -0.006 0.000 2.233 261 G HA2 -0.121 2.481 3.960 -2.263 0.000 0.270 261 G HA3 -0.121 2.481 3.960 -2.263 0.000 0.270 261 G C 1.284 176.184 174.900 -0.000 0.000 1.011 261 G CA 0.884 45.981 45.100 -0.003 0.000 0.762 261 G HN 1.468 nan 8.290 nan 0.000 0.511 262 G N -1.790 107.010 108.800 0.000 0.000 2.176 262 G HA2 -0.157 2.445 3.960 -2.263 0.000 0.253 262 G HA3 -0.157 2.445 3.960 -2.263 0.000 0.253 262 G C 1.182 176.086 174.900 0.007 0.000 0.979 262 G CA 1.060 46.160 45.100 0.001 0.000 0.641 262 G HN 1.588 nan 8.290 nan 0.000 0.530 263 L N 2.247 123.481 121.223 0.018 0.000 2.043 263 L HA -0.030 2.952 4.340 -2.263 0.000 0.212 263 L C 2.884 179.778 176.870 0.039 0.000 1.075 263 L CA 3.483 58.345 54.840 0.038 0.000 0.752 263 L CB -0.648 41.450 42.059 0.064 0.000 0.891 263 L HN 0.841 nan 8.230 nan 0.000 0.432 264 S N -1.633 114.087 115.700 0.033 0.000 2.515 264 S HA -0.071 3.042 4.470 -2.263 0.000 0.231 264 S C 1.793 176.413 174.600 0.033 0.000 0.987 264 S CA 0.928 59.151 58.200 0.037 0.000 0.936 264 S CB -0.756 62.461 63.200 0.028 0.000 0.766 264 S HN 0.537 nan 8.310 nan 0.000 0.528 265 L N 1.267 122.502 121.223 0.020 0.000 2.492 265 L HA 0.240 3.222 4.340 -2.263 0.000 0.223 265 L C 0.063 176.936 176.870 0.006 0.000 1.132 265 L CA -0.088 54.762 54.840 0.018 0.000 0.850 265 L CB -0.169 41.894 42.059 0.008 0.000 0.966 265 L HN 0.174 nan 8.230 nan 0.000 0.454 266 V N 0.885 120.791 119.914 -0.014 0.000 2.408 266 V HA 0.055 2.817 4.120 -2.263 0.000 0.267 266 V C 0.196 176.264 176.094 -0.044 0.000 1.047 266 V CA -0.804 61.445 62.300 -0.086 0.000 0.937 266 V CB 0.120 31.890 31.823 -0.088 0.000 0.999 266 V HN 0.369 nan 8.190 nan 0.000 0.472 267 H N 3.582 122.659 119.070 0.011 0.000 2.671 267 H HA 0.660 3.858 4.556 -2.263 0.000 0.372 267 H C 0.460 175.790 175.328 0.003 0.000 1.227 267 H CA 0.046 56.101 56.048 0.010 0.000 1.426 267 H CB 0.354 30.120 29.762 0.008 0.000 1.480 267 H HN 0.726 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.968 122.820 0.247 0.000 2.254 268 A HA 0.000 2.962 4.320 -2.263 0.000 0.244 268 A CA 0.000 52.129 52.037 0.154 0.000 0.836 268 A CB 0.000 19.056 19.000 0.093 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486