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 1d4x_1_A DATA FIRST_RESID 4 DATA SEQUENCE EVAALVVDNG SGMCKAGFAG DDAPRAVFPS IVGRPRHQGV XXXXGQKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNTPAMY VAIQAVLSLY ASGRTTGVVL DATA SEQUENCE DSGDGVTHTV PIYEGYALPH AILRLDLAGR DLTDYLMKIL TERGYSFTTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF EQEMATAASS SSLEKSYELP DGQVITVGNE DATA SEQUENCE RFRCPEAMFQ PSFLGMESAG IHETSYNSIM KCDIDIRKDL YANTVLSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWISKQEYD ESGPSIVHRK CF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.598 176.600 -0.003 0.000 1.382 4 E CA 0.000 56.400 56.400 0.000 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 V N 2.024 121.931 119.914 -0.012 0.000 2.585 5 V HA 0.587 4.706 4.120 -0.001 0.000 0.296 5 V C 0.627 176.737 176.094 0.027 0.000 1.035 5 V CA 0.135 62.414 62.300 -0.033 0.000 1.084 5 V CB 0.491 32.275 31.823 -0.065 0.000 0.953 5 V HN 1.249 nan 8.190 nan 0.000 0.483 6 A N 4.586 127.454 122.820 0.081 0.000 2.260 6 A HA 0.806 5.126 4.320 -0.001 0.000 0.314 6 A C 0.376 178.130 177.584 0.283 0.000 1.257 6 A CA -0.179 51.986 52.037 0.212 0.000 0.871 6 A CB 0.714 19.889 19.000 0.291 0.000 1.166 6 A HN 1.328 nan 8.150 nan 0.000 0.522 7 A N 2.757 125.695 122.820 0.198 0.000 2.322 7 A HA 0.664 4.983 4.320 -0.001 0.000 0.269 7 A C -0.070 177.585 177.584 0.117 0.000 1.094 7 A CA -0.309 51.809 52.037 0.136 0.000 0.807 7 A CB 0.184 19.340 19.000 0.259 0.000 1.047 7 A HN 0.844 nan 8.150 nan 0.000 0.487 8 L N 1.403 122.632 121.223 0.010 0.000 2.344 8 L HA 0.611 4.951 4.340 -0.001 0.000 0.272 8 L C -0.777 176.094 176.870 0.003 0.000 1.035 8 L CA -0.885 53.898 54.840 -0.095 0.000 0.807 8 L CB 1.676 43.620 42.059 -0.192 0.000 1.237 8 L HN 0.383 nan 8.230 nan 0.000 0.442 9 V N 2.871 122.789 119.914 0.006 0.000 2.483 9 V HA 0.436 4.556 4.120 -0.001 0.000 0.297 9 V C -0.407 175.787 176.094 0.166 0.000 1.027 9 V CA -0.551 61.732 62.300 -0.029 0.000 0.855 9 V CB 2.210 33.767 31.823 -0.443 0.000 0.995 9 V HN 0.434 nan 8.190 nan 0.000 0.424 10 V N 3.405 123.389 119.914 0.117 0.000 2.483 10 V HA 0.471 4.591 4.120 -0.001 0.000 0.297 10 V C -0.875 175.327 176.094 0.180 0.000 1.027 10 V CA -0.518 61.888 62.300 0.177 0.000 0.855 10 V CB 2.044 33.934 31.823 0.112 0.000 0.995 10 V HN 0.913 nan 8.190 nan 0.000 0.424 11 D N 3.870 124.404 120.400 0.224 0.000 2.441 11 D HA 0.239 4.878 4.640 -0.001 0.000 0.231 11 D C -0.251 176.111 176.300 0.104 0.000 1.073 11 D CA -0.328 53.774 54.000 0.170 0.000 0.850 11 D CB 0.696 41.629 40.800 0.222 0.000 1.062 11 D HN 0.409 nan 8.370 nan 0.000 0.524 12 N N 3.063 121.829 118.700 0.110 0.000 2.555 12 N HA 0.287 5.027 4.740 -0.001 0.000 0.244 12 N C 0.259 175.771 175.510 0.003 0.000 1.114 12 N CA -0.159 52.918 53.050 0.045 0.000 0.963 12 N CB 1.357 39.904 38.487 0.099 0.000 1.276 12 N HN 0.451 nan 8.380 nan 0.000 0.510 13 G N 0.126 108.906 108.800 -0.034 0.000 2.507 13 G HA2 0.141 4.100 3.960 -0.001 0.000 0.271 13 G HA3 0.141 4.100 3.960 -0.001 0.000 0.271 13 G C 0.813 175.684 174.900 -0.049 0.000 1.189 13 G CA -0.448 44.635 45.100 -0.029 0.000 0.859 13 G HN 0.355 nan 8.290 nan 0.000 0.542 14 S N 0.529 116.206 115.700 -0.038 0.000 2.399 14 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 14 S C 2.222 176.801 174.600 -0.034 0.000 1.022 14 S CA 1.457 59.626 58.200 -0.051 0.000 0.983 14 S CB -0.018 63.140 63.200 -0.071 0.000 0.803 14 S HN 0.807 nan 8.310 nan 0.000 0.480 15 G N -0.000 108.778 108.800 -0.036 0.000 2.742 15 G HA2 0.314 4.274 3.960 -0.001 0.000 0.204 15 G HA3 0.314 4.274 3.960 -0.001 0.000 0.204 15 G C 0.263 175.144 174.900 -0.032 0.000 1.126 15 G CA -0.074 45.015 45.100 -0.018 0.000 0.829 15 G HN 0.227 nan 8.290 nan 0.000 0.574 16 M N 0.487 120.045 119.600 -0.070 0.000 2.395 16 M HA 0.430 4.909 4.480 -0.001 0.000 0.307 16 M C -1.367 174.808 176.300 -0.208 0.000 1.091 16 M CA -0.796 54.425 55.300 -0.131 0.000 0.919 16 M CB 1.539 34.093 32.600 -0.076 0.000 1.662 16 M HN -0.076 nan 8.290 nan 0.000 0.440 17 C N 2.736 121.763 119.300 -0.455 0.000 2.350 17 C HA 0.610 5.069 4.460 -0.001 0.000 0.348 17 C C 0.184 174.894 174.990 -0.467 0.000 1.260 17 C CA -0.531 58.176 59.018 -0.519 0.000 1.966 17 C CB 0.693 27.874 27.740 -0.932 0.000 2.380 17 C HN 0.695 nan 8.230 nan 0.000 0.535 18 K N 2.362 122.653 120.400 -0.180 0.000 2.413 18 K HA 0.761 5.081 4.320 -0.001 0.000 0.257 18 K C -0.647 175.936 176.600 -0.029 0.000 0.946 18 K CA 0.151 56.353 56.287 -0.143 0.000 0.823 18 K CB 1.635 34.117 32.500 -0.029 0.000 1.109 18 K HN 0.784 nan 8.250 nan 0.000 0.427 19 A N 1.542 124.290 122.820 -0.120 0.000 2.498 19 A HA 0.961 5.280 4.320 -0.001 0.000 0.298 19 A C -0.456 177.073 177.584 -0.092 0.000 1.075 19 A CA -0.251 51.812 52.037 0.044 0.000 0.714 19 A CB 1.792 20.824 19.000 0.054 0.000 1.299 19 A HN 0.730 nan 8.150 nan 0.000 0.407 20 G N -0.686 108.175 108.800 0.101 0.000 2.341 20 G HA2 0.535 4.495 3.960 -0.001 0.000 0.299 20 G HA3 0.535 4.495 3.960 -0.001 0.000 0.299 20 G C -1.733 173.137 174.900 -0.050 0.000 1.274 20 G CA -0.646 44.463 45.100 0.016 0.000 0.853 20 G HN 0.623 nan 8.290 nan 0.000 0.493 21 F N 1.353 121.515 119.950 0.353 0.000 2.443 21 F HA 0.678 5.205 4.527 0.000 0.000 0.335 21 F C 0.972 176.910 175.800 0.231 0.000 1.104 21 F CA -0.289 57.843 58.000 0.220 0.000 1.013 21 F CB 2.089 41.159 39.000 0.117 0.000 1.136 21 F HN 0.647 nan 8.300 nan 0.000 0.470 22 A N 1.962 124.918 122.820 0.227 0.000 2.546 22 A HA 0.434 4.754 4.320 -0.001 0.000 0.243 22 A C 1.210 178.871 177.584 0.128 0.000 1.063 22 A CA 0.830 52.905 52.037 0.063 0.000 0.757 22 A CB -0.679 18.347 19.000 0.043 0.000 0.991 22 A HN 1.543 nan 8.150 nan 0.000 0.503 23 G N 2.048 110.892 108.800 0.073 0.000 2.259 23 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 23 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 23 G C -0.068 174.917 174.900 0.141 0.000 1.001 23 G CA 0.251 45.404 45.100 0.088 0.000 0.627 23 G HN 0.785 nan 8.290 nan 0.000 0.501 24 D N 1.075 121.630 120.400 0.258 0.000 2.313 24 D HA 0.462 5.101 4.640 -0.001 0.000 0.247 24 D C 1.087 177.590 176.300 0.338 0.000 1.094 24 D CA 0.180 54.347 54.000 0.278 0.000 0.925 24 D CB 1.089 42.095 40.800 0.342 0.000 1.188 24 D HN 0.304 nan 8.370 nan 0.000 0.430 25 D N -0.470 120.060 120.400 0.217 0.000 2.340 25 D HA 0.218 4.857 4.640 -0.001 0.000 0.220 25 D C -0.187 176.249 176.300 0.227 0.000 1.039 25 D CA -0.274 53.856 54.000 0.217 0.000 0.866 25 D CB 0.141 41.011 40.800 0.116 0.000 0.913 25 D HN 0.284 nan 8.370 nan 0.000 0.523 26 A N 0.211 123.086 122.820 0.091 0.000 2.612 26 A HA 0.599 4.919 4.320 -0.001 0.000 0.293 26 A C -3.000 173.980 177.584 -1.007 0.000 1.075 26 A CA -1.398 50.440 52.037 -0.331 0.000 0.680 26 A CB 1.296 20.136 19.000 -0.268 0.000 1.279 26 A HN -0.051 nan 8.150 nan 0.000 0.411 27 P HA 0.294 nan 4.420 nan 0.000 0.275 27 P C 0.009 176.876 177.300 -0.721 0.000 1.228 27 P CA -0.178 61.945 63.100 -1.627 0.000 0.786 27 P CB 0.929 31.624 31.700 -1.675 0.000 0.927 28 R N 1.338 121.593 120.500 -0.408 0.000 2.200 28 R HA 0.242 4.582 4.340 -0.001 0.000 0.208 28 R C 0.574 176.798 176.300 -0.127 0.000 1.033 28 R CA 0.553 56.550 56.100 -0.171 0.000 1.000 28 R CB 0.247 30.558 30.300 0.019 0.000 0.906 28 R HN 0.527 nan 8.270 nan 0.000 0.462 29 A N 0.994 123.734 122.820 -0.134 0.000 2.353 29 A HA 0.542 4.861 4.320 -0.001 0.000 0.299 29 A C -0.959 176.637 177.584 0.020 0.000 1.089 29 A CA -0.493 51.562 52.037 0.030 0.000 0.736 29 A CB 1.801 20.889 19.000 0.147 0.000 1.195 29 A HN -0.039 nan 8.150 nan 0.000 0.447 30 V N 3.741 123.693 119.914 0.064 0.000 2.482 30 V HA 0.729 4.848 4.120 -0.001 0.000 0.295 30 V C -0.923 175.251 176.094 0.134 0.000 1.026 30 V CA -0.330 61.958 62.300 -0.021 0.000 0.856 30 V CB 0.537 32.335 31.823 -0.042 0.000 1.001 30 V HN 0.942 nan 8.190 nan 0.000 0.424 31 F N 3.872 123.827 119.950 0.009 0.000 2.668 31 F HA 0.887 5.410 4.527 -0.007 0.000 0.309 31 F C -3.165 172.645 175.800 0.017 0.000 1.117 31 F CA -3.184 54.828 58.000 0.020 0.000 0.951 31 F CB 1.338 40.362 39.000 0.041 0.000 1.323 31 F HN 0.219 nan 8.300 nan 0.000 0.451 32 P HA 0.043 nan 4.420 nan 0.000 0.265 32 P C -0.182 177.165 177.300 0.078 0.000 1.193 32 P CA 0.056 63.205 63.100 0.082 0.000 0.765 32 P CB 1.057 32.818 31.700 0.103 0.000 0.823 33 S N 3.237 118.928 115.700 -0.015 0.000 4.183 33 S HA 0.285 4.754 4.470 -0.001 0.000 0.195 33 S C -0.085 174.484 174.600 -0.051 0.000 1.421 33 S CA -0.269 57.907 58.200 -0.040 0.000 0.920 33 S CB -1.710 61.450 63.200 -0.068 0.000 1.525 33 S HN 0.220 nan 8.310 nan 0.000 0.447 34 I N 1.840 122.363 120.570 -0.077 0.000 2.730 34 I HA 0.468 4.637 4.170 -0.001 0.000 0.298 34 I C -0.851 175.150 176.117 -0.194 0.000 1.089 34 I CA -0.914 60.230 61.300 -0.259 0.000 1.041 34 I CB 2.482 40.288 38.000 -0.324 0.000 1.235 34 I HN -0.026 nan 8.210 nan 0.000 0.423 35 V N 3.431 123.202 119.914 -0.237 0.000 2.487 35 V HA 0.713 4.832 4.120 -0.001 0.000 0.298 35 V C 0.191 176.195 176.094 -0.150 0.000 1.028 35 V CA -0.492 61.714 62.300 -0.157 0.000 0.860 35 V CB 1.685 33.429 31.823 -0.132 0.000 0.991 35 V HN 0.883 nan 8.190 nan 0.000 0.427 36 G N 4.527 113.282 108.800 -0.074 0.000 2.416 36 G HA2 0.709 4.668 3.960 -0.001 0.000 0.324 36 G HA3 0.709 4.668 3.960 -0.001 0.000 0.324 36 G C -0.676 174.237 174.900 0.022 0.000 1.194 36 G CA -0.624 44.451 45.100 -0.041 0.000 0.922 36 G HN 0.555 nan 8.290 nan 0.000 0.467 37 R N 1.844 122.339 120.500 -0.009 0.000 2.892 37 R HA 0.452 4.792 4.340 -0.001 0.000 0.265 37 R C -2.647 173.656 176.300 0.005 0.000 1.025 37 R CA -1.951 54.153 56.100 0.007 0.000 0.982 37 R CB 2.310 32.597 30.300 -0.022 0.000 1.185 37 R HN 0.312 nan 8.270 nan 0.000 0.484 38 P HA -0.015 nan 4.420 nan 0.000 0.261 38 P C 0.046 177.313 177.300 -0.056 0.000 1.183 38 P CA 0.266 63.369 63.100 0.006 0.000 0.761 38 P CB 0.606 32.324 31.700 0.029 0.000 0.785 39 R N 4.069 124.495 120.500 -0.123 0.000 2.091 39 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 39 R C 0.937 176.961 176.300 -0.459 0.000 1.136 39 R CA 1.708 57.618 56.100 -0.317 0.000 0.959 39 R CB -0.089 29.957 30.300 -0.424 0.000 0.856 39 R HN 0.602 nan 8.270 nan 0.000 0.437 40 H N -2.736 116.338 119.070 0.008 0.000 2.858 40 H HA 0.403 4.978 4.556 0.032 0.000 0.318 40 H C -0.673 174.660 175.328 0.009 0.000 1.419 40 H CA 0.024 56.077 56.048 0.007 0.000 1.373 40 H CB 1.046 30.811 29.762 0.006 0.000 1.915 40 H HN 0.149 nan 8.280 nan 0.000 0.704 41 Q N 0.340 120.231 119.800 0.151 0.000 2.965 41 Q HA 0.498 4.838 4.340 -0.001 0.000 0.288 41 Q C 0.323 176.361 176.000 0.063 0.000 0.974 41 Q CA -0.168 55.682 55.803 0.079 0.000 0.849 41 Q CB 0.624 29.395 28.738 0.054 0.000 1.280 41 Q HN 0.864 nan 8.270 nan 0.000 0.441 42 G N -0.338 108.501 108.800 0.065 0.000 2.542 42 G HA2 0.673 4.632 3.960 -0.001 0.000 0.208 42 G HA3 0.673 4.632 3.960 -0.001 0.000 0.208 42 G C 0.852 175.771 174.900 0.032 0.000 1.976 42 G CA 0.664 45.788 45.100 0.040 0.000 0.722 42 G HN 1.297 nan 8.290 nan 0.000 0.798 49 Q N -0.120 119.780 119.800 0.167 0.000 2.078 49 Q HA -0.119 4.220 4.340 -0.001 0.000 0.222 49 Q C 1.999 178.016 176.000 0.028 0.000 1.073 49 Q CA 4.227 60.094 55.803 0.107 0.000 0.926 49 Q CB -1.268 27.543 28.738 0.122 0.000 1.054 49 Q HN 1.884 nan 8.270 nan 0.000 0.450 50 K N -0.218 120.134 120.400 -0.080 0.000 2.614 50 K HA 0.425 4.744 4.320 -0.001 0.000 0.275 50 K C 1.660 178.160 176.600 -0.167 0.000 1.055 50 K CA 1.291 57.448 56.287 -0.217 0.000 0.961 50 K CB -1.112 31.118 32.500 -0.450 0.000 1.220 50 K HN 1.056 nan 8.250 nan 0.000 0.491 51 D N -1.114 119.176 120.400 -0.184 0.000 2.305 51 D HA 0.291 4.931 4.640 -0.001 0.000 0.206 51 D C 0.770 176.997 176.300 -0.120 0.000 0.974 51 D CA 1.533 55.464 54.000 -0.116 0.000 0.871 51 D CB -0.069 40.670 40.800 -0.101 0.000 0.947 51 D HN 1.203 nan 8.370 nan 0.000 0.516 52 S N -2.885 112.673 115.700 -0.236 0.000 2.627 52 S HA 0.560 5.029 4.470 -0.001 0.000 0.268 52 S C -1.685 172.672 174.600 -0.406 0.000 1.130 52 S CA -0.984 57.111 58.200 -0.175 0.000 0.819 52 S CB 0.946 64.085 63.200 -0.102 0.000 1.100 52 S HN 0.308 nan 8.310 nan 0.000 0.465 53 Y N -0.860 119.383 120.300 -0.095 0.000 2.605 53 Y HA 0.838 5.383 4.550 -0.008 0.000 0.343 53 Y C -0.351 175.425 175.900 -0.207 0.000 1.036 53 Y CA -0.915 57.105 58.100 -0.133 0.000 1.065 53 Y CB 2.203 40.595 38.460 -0.113 0.000 1.288 53 Y HN 0.727 nan 8.280 nan 0.000 0.481 54 V N 0.513 120.315 119.914 -0.186 0.000 2.971 54 V HA 0.782 4.902 4.120 -0.001 0.000 0.309 54 V C 0.302 176.133 176.094 -0.439 0.000 1.130 54 V CA -0.406 61.667 62.300 -0.379 0.000 0.964 54 V CB 1.273 32.710 31.823 -0.643 0.000 1.029 54 V HN 1.126 nan 8.190 nan 0.000 0.427 55 G N 2.751 111.452 108.800 -0.165 0.000 2.550 55 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.277 55 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.277 55 G C 0.502 175.412 174.900 0.017 0.000 1.190 55 G CA 0.692 45.820 45.100 0.046 0.000 0.971 55 G HN 0.670 nan 8.290 nan 0.000 0.559 56 D N 0.455 120.882 120.400 0.045 0.000 2.123 56 D HA -0.080 4.559 4.640 -0.001 0.000 0.196 56 D C 2.143 178.435 176.300 -0.014 0.000 0.992 56 D CA 1.680 55.700 54.000 0.033 0.000 0.833 56 D CB -0.217 40.614 40.800 0.052 0.000 0.954 56 D HN 0.643 nan 8.370 nan 0.000 0.455 57 E N 0.669 120.854 120.200 -0.026 0.000 2.110 57 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 57 E C 2.009 178.528 176.600 -0.135 0.000 0.988 57 E CA 1.140 57.512 56.400 -0.046 0.000 0.804 57 E CB 0.019 29.754 29.700 0.060 0.000 0.745 57 E HN 0.175 nan 8.360 nan 0.000 0.458 58 A N 0.608 123.376 122.820 -0.087 0.000 1.902 58 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 58 A C 2.165 179.679 177.584 -0.117 0.000 1.181 58 A CA 1.795 53.768 52.037 -0.105 0.000 0.623 58 A CB -0.699 18.261 19.000 -0.066 0.000 0.818 58 A HN 0.348 nan 8.150 nan 0.000 0.443 59 Q N 0.789 120.545 119.800 -0.074 0.000 2.167 59 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 59 Q C 2.103 178.070 176.000 -0.056 0.000 0.970 59 Q CA 2.424 58.199 55.803 -0.046 0.000 0.855 59 Q CB -0.428 28.305 28.738 -0.007 0.000 0.911 59 Q HN 0.734 nan 8.270 nan 0.000 0.438 60 S N -0.682 114.973 115.700 -0.075 0.000 2.395 60 S HA -0.005 4.465 4.470 -0.001 0.000 0.225 60 S C 1.427 175.960 174.600 -0.111 0.000 1.027 60 S CA 0.641 58.795 58.200 -0.076 0.000 0.965 60 S CB -0.122 63.036 63.200 -0.069 0.000 0.812 60 S HN 0.315 nan 8.310 nan 0.000 0.482 61 K N 1.532 121.821 120.400 -0.185 0.000 2.520 61 K HA 0.188 4.508 4.320 -0.001 0.000 0.205 61 K C 1.778 178.275 176.600 -0.171 0.000 1.035 61 K CA -0.171 55.977 56.287 -0.232 0.000 1.188 61 K CB 0.083 32.301 32.500 -0.469 0.000 0.894 61 K HN 0.555 nan 8.250 nan 0.000 0.497 62 R N -0.334 120.097 120.500 -0.114 0.000 2.200 62 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 62 R C 1.827 178.090 176.300 -0.060 0.000 1.127 62 R CA 1.450 57.502 56.100 -0.080 0.000 0.989 62 R CB -0.665 29.606 30.300 -0.048 0.000 0.869 62 R HN 0.090 nan 8.270 nan 0.000 0.459 63 G N 2.349 111.116 108.800 -0.054 0.000 2.448 63 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.219 63 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.219 63 G C 1.456 176.341 174.900 -0.024 0.000 1.127 63 G CA 0.966 46.048 45.100 -0.030 0.000 0.766 63 G HN 0.595 nan 8.290 nan 0.000 0.552 64 I N -2.818 117.724 120.570 -0.046 0.000 4.081 64 I HA 0.524 4.693 4.170 -0.001 0.000 0.333 64 I C -0.240 175.845 176.117 -0.054 0.000 1.413 64 I CA -0.419 60.864 61.300 -0.028 0.000 1.110 64 I CB 0.281 38.273 38.000 -0.013 0.000 1.082 64 I HN -0.157 nan 8.210 nan 0.000 0.402 65 L N 0.205 121.383 121.223 -0.075 0.000 2.309 65 L HA 0.639 4.978 4.340 -0.001 0.000 0.261 65 L C -0.440 176.378 176.870 -0.086 0.000 1.021 65 L CA -0.707 54.089 54.840 -0.072 0.000 0.823 65 L CB 2.256 44.276 42.059 -0.065 0.000 1.366 65 L HN -0.118 nan 8.230 nan 0.000 0.423 66 T N 2.440 116.944 114.554 -0.083 0.000 2.791 66 T HA 0.520 4.870 4.350 -0.001 0.000 0.288 66 T C -0.261 174.388 174.700 -0.085 0.000 0.999 66 T CA -0.441 61.613 62.100 -0.078 0.000 0.952 66 T CB 0.589 69.408 68.868 -0.080 0.000 0.938 66 T HN 0.234 nan 8.240 nan 0.000 0.444 67 L N 3.923 125.088 121.223 -0.096 0.000 2.349 67 L HA 0.495 4.834 4.340 -0.001 0.000 0.275 67 L C 0.556 177.263 176.870 -0.270 0.000 1.115 67 L CA -0.365 54.352 54.840 -0.205 0.000 0.820 67 L CB 0.502 42.421 42.059 -0.234 0.000 1.135 67 L HN 0.363 nan 8.230 nan 0.000 0.445 68 K N 3.003 123.176 120.400 -0.378 0.000 2.316 68 K HA 0.453 4.773 4.320 -0.001 0.000 0.251 68 K C -1.593 174.689 176.600 -0.531 0.000 0.934 68 K CA -0.752 55.352 56.287 -0.305 0.000 0.802 68 K CB 2.227 34.643 32.500 -0.139 0.000 1.171 68 K HN 0.281 nan 8.250 nan 0.000 0.426 69 Y N 2.203 122.452 120.300 -0.083 0.000 2.717 69 Y HA 0.196 4.721 4.550 -0.042 0.000 0.329 69 Y C -1.590 174.228 175.900 -0.137 0.000 1.017 69 Y CA -2.286 55.751 58.100 -0.105 0.000 1.275 69 Y CB 0.609 39.007 38.460 -0.103 0.000 1.109 69 Y HN 0.517 nan 8.280 nan 0.000 0.511 70 P HA -0.092 nan 4.420 nan 0.000 0.222 70 P C -0.029 177.146 177.300 -0.208 0.000 1.147 70 P CA 1.286 64.279 63.100 -0.177 0.000 0.790 70 P CB 0.632 32.179 31.700 -0.254 0.000 0.780 71 I N -0.126 120.356 120.570 -0.147 0.000 2.355 71 I HA 0.420 4.590 4.170 -0.001 0.000 0.288 71 I C 0.432 176.484 176.117 -0.107 0.000 0.999 71 I CA -0.642 60.571 61.300 -0.145 0.000 1.163 71 I CB 1.585 39.506 38.000 -0.131 0.000 1.316 71 I HN -0.213 nan 8.210 nan 0.000 0.454 72 E N 3.638 123.769 120.200 -0.114 0.000 2.199 72 E HA 0.402 4.751 4.350 -0.001 0.000 0.265 72 E C -0.014 176.533 176.600 -0.089 0.000 0.882 72 E CA -0.848 55.445 56.400 -0.178 0.000 0.759 72 E CB 0.610 30.215 29.700 -0.158 0.000 1.148 72 E HN 0.881 nan 8.360 nan 0.000 0.412 73 H N 0.826 119.879 119.070 -0.028 0.000 2.820 73 H HA -0.209 4.350 4.556 0.004 0.000 0.295 73 H C 1.514 176.861 175.328 0.031 0.000 1.187 73 H CA 1.745 57.788 56.048 -0.007 0.000 1.144 73 H CB -1.296 28.462 29.762 -0.006 0.000 1.354 73 H HN 1.866 nan 8.280 nan 0.000 0.395 74 G N -0.975 107.872 108.800 0.077 0.000 2.184 74 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.264 74 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.264 74 G C 0.210 175.140 174.900 0.051 0.000 0.975 74 G CA 0.340 45.480 45.100 0.067 0.000 0.642 74 G HN 0.422 nan 8.290 nan 0.000 0.536 75 I N 1.402 121.999 120.570 0.046 0.000 2.359 75 I HA 0.401 4.571 4.170 -0.001 0.000 0.294 75 I C 0.944 177.009 176.117 -0.087 0.000 0.987 75 I CA -1.078 60.236 61.300 0.024 0.000 1.225 75 I CB 1.516 39.557 38.000 0.068 0.000 1.366 75 I HN -0.138 nan 8.210 nan 0.000 0.466 76 V N 6.245 126.045 119.914 -0.190 0.000 2.479 76 V HA 0.061 4.180 4.120 -0.001 0.000 0.281 76 V C 1.370 177.176 176.094 -0.481 0.000 1.031 76 V CA 0.359 62.364 62.300 -0.493 0.000 1.038 76 V CB 0.792 31.991 31.823 -1.040 0.000 0.981 76 V HN 0.988 nan 8.190 nan 0.000 0.478 77 T N 0.216 114.538 114.554 -0.387 0.000 3.010 77 T HA 0.173 4.523 4.350 -0.001 0.000 0.257 77 T C 0.558 175.098 174.700 -0.267 0.000 1.020 77 T CA -0.196 61.758 62.100 -0.245 0.000 0.938 77 T CB 0.058 68.860 68.868 -0.110 0.000 1.049 77 T HN 0.481 nan 8.240 nan 0.000 0.522 78 N N -0.331 118.127 118.700 -0.403 0.000 2.581 78 N HA 0.213 4.952 4.740 -0.001 0.000 0.279 78 N C -0.807 174.505 175.510 -0.331 0.000 1.124 78 N CA -0.574 52.325 53.050 -0.253 0.000 0.833 78 N CB 1.025 39.426 38.487 -0.143 0.000 1.338 78 N HN 0.241 nan 8.380 nan 0.000 0.533 79 W N 1.608 122.912 121.300 0.007 0.000 2.467 79 W HA 0.029 4.693 4.660 0.007 0.000 0.275 79 W C 1.510 178.044 176.519 0.025 0.000 1.239 79 W CA 0.049 57.408 57.345 0.023 0.000 1.266 79 W CB 0.390 29.895 29.460 0.075 0.000 1.112 79 W HN 0.473 nan 8.180 nan 0.000 0.576 80 D N 0.314 120.827 120.400 0.188 0.000 2.097 80 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 80 D C 1.519 177.854 176.300 0.059 0.000 0.984 80 D CA 1.526 55.599 54.000 0.121 0.000 0.826 80 D CB -0.507 40.339 40.800 0.076 0.000 0.973 80 D HN 0.065 nan 8.370 nan 0.000 0.460 81 D N -0.217 120.175 120.400 -0.014 0.000 2.178 81 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 81 D C 1.940 178.167 176.300 -0.123 0.000 0.974 81 D CA 0.425 54.384 54.000 -0.069 0.000 0.841 81 D CB -0.190 40.546 40.800 -0.108 0.000 0.953 81 D HN 0.097 nan 8.370 nan 0.000 0.478 82 M N 0.956 120.435 119.600 -0.202 0.000 2.117 82 M HA -0.104 4.376 4.480 -0.001 0.000 0.262 82 M C 1.680 177.806 176.300 -0.289 0.000 1.065 82 M CA 1.443 56.477 55.300 -0.443 0.000 1.114 82 M CB -0.158 32.053 32.600 -0.649 0.000 1.361 82 M HN -0.082 nan 8.290 nan 0.000 0.408 83 E N -0.380 119.889 120.200 0.115 0.000 2.085 83 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 83 E C 1.955 178.810 176.600 0.424 0.000 0.994 83 E CA 1.131 57.807 56.400 0.460 0.000 0.801 83 E CB -0.136 29.791 29.700 0.377 0.000 0.743 83 E HN 0.441 nan 8.360 nan 0.000 0.453 84 K N 0.698 121.218 120.400 0.201 0.000 2.032 84 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 84 K C 2.201 178.916 176.600 0.192 0.000 1.048 84 K CA 0.917 57.307 56.287 0.171 0.000 0.927 84 K CB -0.470 32.053 32.500 0.039 0.000 0.712 84 K HN 0.242 nan 8.250 nan 0.000 0.441 85 I N -0.524 120.076 120.570 0.050 0.000 2.226 85 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 85 I C 2.337 178.516 176.117 0.104 0.000 1.100 85 I CA 1.130 62.453 61.300 0.039 0.000 1.374 85 I CB -0.334 37.582 38.000 -0.141 0.000 1.057 85 I HN 0.222 nan 8.210 nan 0.000 0.413 86 W N 0.698 122.015 121.300 0.028 0.000 2.381 86 W HA -0.188 4.478 4.660 0.010 0.000 0.301 86 W C 2.669 178.914 176.519 -0.458 0.000 1.205 86 W CA 1.487 58.613 57.345 -0.365 0.000 1.285 86 W CB -1.344 27.919 29.460 -0.328 0.000 1.133 86 W HN 0.323 nan 8.180 nan 0.000 0.521 87 H N -1.312 117.952 119.070 0.324 0.000 2.319 87 H HA -0.254 4.302 4.556 -0.001 0.000 0.299 87 H C 2.302 177.833 175.328 0.338 0.000 1.092 87 H CA 2.712 59.074 56.048 0.524 0.000 1.302 87 H CB -0.456 29.664 29.762 0.596 0.000 1.373 87 H HN 0.122 nan 8.280 nan 0.000 0.497 88 H N -0.748 118.492 119.070 0.283 0.000 2.353 88 H HA -0.097 4.463 4.556 0.006 0.000 0.300 88 H C 2.056 177.353 175.328 -0.052 0.000 1.090 88 H CA 2.212 58.331 56.048 0.118 0.000 1.327 88 H CB -0.336 29.434 29.762 0.013 0.000 1.383 88 H HN 0.344 nan 8.280 nan 0.000 0.508 89 T N 0.163 114.628 114.554 -0.149 0.000 2.684 89 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 89 T C 1.767 176.291 174.700 -0.294 0.000 1.036 89 T CA 1.772 63.732 62.100 -0.233 0.000 1.148 89 T CB -0.539 68.210 68.868 -0.199 0.000 0.863 89 T HN 0.298 nan 8.240 nan 0.000 0.436 90 F N -0.281 119.512 119.950 -0.261 0.000 2.060 90 F HA -0.046 4.482 4.527 0.002 0.000 0.295 90 F C 2.294 177.823 175.800 -0.452 0.000 1.120 90 F CA 0.997 58.723 58.000 -0.458 0.000 1.205 90 F CB -0.469 38.104 39.000 -0.713 0.000 0.986 90 F HN 0.147 nan 8.300 nan 0.000 0.470 91 Y N -0.256 120.023 120.300 -0.035 0.000 2.395 91 Y HA -0.084 4.465 4.550 -0.003 0.000 0.293 91 Y C 1.935 177.778 175.900 -0.095 0.000 1.123 91 Y CA 0.636 58.697 58.100 -0.064 0.000 1.227 91 Y CB -0.253 38.157 38.460 -0.083 0.000 1.012 91 Y HN 0.062 nan 8.280 nan 0.000 0.552 92 N N -1.072 117.572 118.700 -0.094 0.000 2.545 92 N HA -0.040 4.699 4.740 -0.001 0.000 0.190 92 N C 1.446 176.779 175.510 -0.294 0.000 1.043 92 N CA 0.648 53.565 53.050 -0.223 0.000 0.879 92 N CB 0.043 38.280 38.487 -0.416 0.000 1.210 92 N HN 0.288 nan 8.380 nan 0.000 0.437 93 E N 0.941 120.892 120.200 -0.416 0.000 2.075 93 E HA 0.137 4.486 4.350 -0.001 0.000 0.190 93 E C 1.890 178.426 176.600 -0.106 0.000 0.969 93 E CA 0.452 56.685 56.400 -0.278 0.000 0.815 93 E CB 0.203 29.708 29.700 -0.324 0.000 0.776 93 E HN 0.267 nan 8.360 nan 0.000 0.457 94 L N -0.208 120.956 121.223 -0.097 0.000 2.416 94 L HA 0.183 4.522 4.340 -0.001 0.000 0.216 94 L C 0.337 177.253 176.870 0.076 0.000 1.098 94 L CA 0.035 54.865 54.840 -0.017 0.000 0.840 94 L CB 0.052 42.004 42.059 -0.179 0.000 0.981 94 L HN 0.021 nan 8.230 nan 0.000 0.462 95 R N 0.484 120.988 120.500 0.007 0.000 3.267 95 R HA -0.128 4.211 4.340 -0.001 0.000 0.254 95 R C -0.641 175.688 176.300 0.049 0.000 0.993 95 R CA 0.510 56.634 56.100 0.040 0.000 0.670 95 R CB -1.942 28.392 30.300 0.056 0.000 1.125 95 R HN 0.332 nan 8.270 nan 0.000 0.434 96 V N -3.751 116.138 119.914 -0.041 0.000 3.126 96 V HA 0.954 5.074 4.120 -0.001 0.000 0.314 96 V C -0.077 175.902 176.094 -0.192 0.000 1.138 96 V CA -0.569 61.702 62.300 -0.048 0.000 1.034 96 V CB 2.375 34.077 31.823 -0.201 0.000 1.075 96 V HN 0.215 nan 8.190 nan 0.000 0.442 97 A N 2.411 125.191 122.820 -0.066 0.000 2.253 97 A HA 0.753 5.072 4.320 -0.001 0.000 0.316 97 A C -1.299 176.171 177.584 -0.190 0.000 1.327 97 A CA -1.634 50.326 52.037 -0.128 0.000 0.917 97 A CB 0.559 19.572 19.000 0.021 0.000 1.162 97 A HN 0.790 nan 8.150 nan 0.000 0.535 98 P HA -0.248 nan 4.420 nan 0.000 0.217 98 P C 1.034 178.122 177.300 -0.353 0.000 1.148 98 P CA 1.495 64.177 63.100 -0.697 0.000 0.828 98 P CB 0.174 31.167 31.700 -1.179 0.000 0.783 99 E N 0.067 120.154 120.200 -0.187 0.000 2.472 99 E HA -0.156 4.193 4.350 -0.001 0.000 0.200 99 E C 0.911 177.426 176.600 -0.141 0.000 1.046 99 E CA 0.922 57.249 56.400 -0.123 0.000 0.871 99 E CB -0.489 29.184 29.700 -0.045 0.000 0.806 99 E HN 0.272 nan 8.360 nan 0.000 0.533 100 E N 0.609 120.707 120.200 -0.169 0.000 2.481 100 E HA 0.125 4.474 4.350 -0.001 0.000 0.198 100 E C -0.029 176.240 176.600 -0.551 0.000 1.027 100 E CA 0.149 56.352 56.400 -0.329 0.000 0.900 100 E CB 0.263 29.723 29.700 -0.400 0.000 0.993 100 E HN 0.437 nan 8.360 nan 0.000 0.482 101 H N 0.080 119.007 119.070 -0.238 0.000 2.771 101 H HA 0.342 4.897 4.556 -0.000 0.000 0.361 101 H C -2.486 172.628 175.328 -0.357 0.000 1.108 101 H CA -2.075 53.821 56.048 -0.255 0.000 1.201 101 H CB 2.179 31.810 29.762 -0.219 0.000 1.681 101 H HN -0.171 nan 8.280 nan 0.000 0.534 102 P HA 0.062 nan 4.420 nan 0.000 0.271 102 P C -0.486 176.549 177.300 -0.442 0.000 1.218 102 P CA -0.336 62.352 63.100 -0.687 0.000 0.780 102 P CB 0.943 31.791 31.700 -1.421 0.000 0.901 103 V N 4.215 123.958 119.914 -0.286 0.000 2.444 103 V HA 0.331 4.451 4.120 -0.001 0.000 0.294 103 V C -0.029 176.239 176.094 0.291 0.000 1.022 103 V CA -0.668 61.616 62.300 -0.028 0.000 0.850 103 V CB 1.600 33.347 31.823 -0.128 0.000 0.992 103 V HN 0.415 nan 8.190 nan 0.000 0.426 104 L N 6.409 127.845 121.223 0.356 0.000 2.264 104 L HA 0.644 4.984 4.340 -0.001 0.000 0.289 104 L C -0.955 176.007 176.870 0.154 0.000 1.044 104 L CA -0.112 54.941 54.840 0.355 0.000 0.807 104 L CB 0.813 43.001 42.059 0.215 0.000 1.192 104 L HN 0.554 nan 8.230 nan 0.000 0.425 105 L N 4.012 125.320 121.223 0.142 0.000 2.334 105 L HA 0.617 4.956 4.340 -0.001 0.000 0.273 105 L C 0.308 177.241 176.870 0.105 0.000 1.013 105 L CA -0.634 54.263 54.840 0.096 0.000 0.816 105 L CB 2.150 44.239 42.059 0.050 0.000 1.278 105 L HN 0.621 nan 8.230 nan 0.000 0.431 106 T N -1.107 113.511 114.554 0.107 0.000 2.943 106 T HA 0.689 5.039 4.350 -0.001 0.000 0.284 106 T C -0.590 174.171 174.700 0.101 0.000 1.015 106 T CA -0.698 61.450 62.100 0.080 0.000 1.042 106 T CB 1.843 70.746 68.868 0.059 0.000 1.055 106 T HN 0.746 nan 8.240 nan 0.000 0.500 107 E N 0.495 120.735 120.200 0.067 0.000 2.408 107 E HA 0.664 5.013 4.350 -0.001 0.000 0.275 107 E C -0.946 175.671 176.600 0.029 0.000 0.935 107 E CA -1.645 54.800 56.400 0.074 0.000 0.775 107 E CB 1.650 31.401 29.700 0.086 0.000 1.277 107 E HN 0.840 nan 8.360 nan 0.000 0.455 108 A N 1.898 124.736 122.820 0.029 0.000 2.351 108 A HA 0.492 4.812 4.320 -0.001 0.000 0.257 108 A C -2.251 175.273 177.584 -0.099 0.000 1.087 108 A CA -1.340 50.683 52.037 -0.024 0.000 0.798 108 A CB -0.357 18.663 19.000 0.034 0.000 1.033 108 A HN 0.479 nan 8.150 nan 0.000 0.488 109 P HA 0.191 nan 4.420 nan 0.000 0.267 109 P C 0.058 177.241 177.300 -0.195 0.000 1.200 109 P CA 0.273 63.208 63.100 -0.274 0.000 0.772 109 P CB 0.130 31.532 31.700 -0.497 0.000 0.855 110 L N -1.944 119.230 121.223 -0.082 0.000 3.843 110 L HA -0.278 4.061 4.340 -0.001 0.000 0.411 110 L C 0.513 177.399 176.870 0.026 0.000 1.205 110 L CA -0.029 54.802 54.840 -0.015 0.000 0.945 110 L CB -2.028 40.022 42.059 -0.015 0.000 1.929 110 L HN 0.512 nan 8.230 nan 0.000 0.934 111 N N 1.966 120.690 118.700 0.040 0.000 2.447 111 N HA 0.220 4.959 4.740 -0.001 0.000 0.263 111 N C -2.075 173.502 175.510 0.113 0.000 1.226 111 N CA -1.088 52.014 53.050 0.087 0.000 0.906 111 N CB 0.665 39.214 38.487 0.104 0.000 1.060 111 N HN -0.024 nan 8.380 nan 0.000 0.468 112 P HA 0.029 nan 4.420 nan 0.000 0.264 112 P C 0.571 177.966 177.300 0.159 0.000 1.183 112 P CA 0.234 63.413 63.100 0.131 0.000 0.763 112 P CB 0.289 32.075 31.700 0.143 0.000 0.807 113 K N 3.201 123.681 120.400 0.134 0.000 2.044 113 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 113 K C 2.099 178.836 176.600 0.228 0.000 1.049 113 K CA 2.398 58.791 56.287 0.177 0.000 0.927 113 K CB -1.733 30.790 32.500 0.038 0.000 0.713 113 K HN 0.567 nan 8.250 nan 0.000 0.443 114 A N 1.575 124.492 122.820 0.162 0.000 1.972 114 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 114 A C 2.233 179.906 177.584 0.148 0.000 1.169 114 A CA 1.958 54.080 52.037 0.141 0.000 0.635 114 A CB -0.491 18.578 19.000 0.115 0.000 0.810 114 A HN 0.672 nan 8.150 nan 0.000 0.446 115 N N -0.161 118.681 118.700 0.237 0.000 2.188 115 N HA -0.092 4.647 4.740 -0.001 0.000 0.184 115 N C 1.783 177.462 175.510 0.281 0.000 1.018 115 N CA 1.329 54.604 53.050 0.375 0.000 0.858 115 N CB -0.339 38.439 38.487 0.485 0.000 0.989 115 N HN 0.532 nan 8.380 nan 0.000 0.426 116 R N 0.961 121.596 120.500 0.226 0.000 2.081 116 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 116 R C 1.748 178.100 176.300 0.085 0.000 1.131 116 R CA 1.213 57.412 56.100 0.165 0.000 0.960 116 R CB -0.334 30.057 30.300 0.151 0.000 0.856 116 R HN 0.477 nan 8.270 nan 0.000 0.436 117 E N 0.805 121.047 120.200 0.069 0.000 2.077 117 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 117 E C 1.963 178.558 176.600 -0.008 0.000 0.989 117 E CA 0.963 57.378 56.400 0.026 0.000 0.800 117 E CB -0.052 29.690 29.700 0.070 0.000 0.746 117 E HN 0.057 nan 8.360 nan 0.000 0.452 118 K N 1.402 121.722 120.400 -0.133 0.000 2.057 118 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 118 K C 2.037 178.469 176.600 -0.281 0.000 1.049 118 K CA 1.245 57.289 56.287 -0.405 0.000 0.931 118 K CB -0.268 31.590 32.500 -1.072 0.000 0.714 118 K HN 0.063 nan 8.250 nan 0.000 0.440 119 M N -0.087 119.477 119.600 -0.059 0.000 2.108 119 M HA -0.209 4.270 4.480 -0.001 0.000 0.261 119 M C 1.467 177.797 176.300 0.050 0.000 1.066 119 M CA 2.050 57.482 55.300 0.220 0.000 1.107 119 M CB -0.268 32.551 32.600 0.366 0.000 1.356 119 M HN 0.191 nan 8.290 nan 0.000 0.406 120 T N 0.016 114.602 114.554 0.054 0.000 2.737 120 T HA -0.237 4.112 4.350 -0.001 0.000 0.265 120 T C 1.599 176.340 174.700 0.069 0.000 1.038 120 T CA 1.785 63.936 62.100 0.086 0.000 1.144 120 T CB -0.325 68.666 68.868 0.204 0.000 0.866 120 T HN 0.553 nan 8.240 nan 0.000 0.434 121 Q N 0.424 120.288 119.800 0.106 0.000 2.061 121 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 121 Q C 2.301 178.300 176.000 -0.003 0.000 0.984 121 Q CA 1.511 57.373 55.803 0.098 0.000 0.846 121 Q CB -0.345 28.467 28.738 0.124 0.000 0.902 121 Q HN 0.524 nan 8.270 nan 0.000 0.421 122 I N 0.212 120.800 120.570 0.030 0.000 2.127 122 I HA -0.326 3.844 4.170 -0.001 0.000 0.241 122 I C 2.427 178.590 176.117 0.078 0.000 1.075 122 I CA 0.957 62.315 61.300 0.098 0.000 1.334 122 I CB -0.290 37.904 38.000 0.324 0.000 1.040 122 I HN 0.381 nan 8.210 nan 0.000 0.405 123 M N -0.199 119.387 119.600 -0.024 0.000 2.082 123 M HA -0.229 4.250 4.480 -0.001 0.000 0.258 123 M C 2.365 178.493 176.300 -0.286 0.000 1.069 123 M CA 2.103 57.313 55.300 -0.149 0.000 1.102 123 M CB -1.262 31.049 32.600 -0.482 0.000 1.336 123 M HN 0.135 nan 8.290 nan 0.000 0.404 124 F N 0.263 120.050 119.950 -0.273 0.000 2.149 124 F HA -0.071 4.456 4.527 -0.000 0.000 0.294 124 F C 2.462 178.115 175.800 -0.246 0.000 1.095 124 F CA 1.108 58.875 58.000 -0.388 0.000 1.276 124 F CB -0.593 37.812 39.000 -0.993 0.000 1.023 124 F HN 0.265 nan 8.300 nan 0.000 0.480 125 E N -0.864 119.313 120.200 -0.039 0.000 2.086 125 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 125 E C 2.045 178.626 176.600 -0.033 0.000 0.975 125 E CA 1.572 57.980 56.400 0.013 0.000 0.813 125 E CB -0.195 29.538 29.700 0.056 0.000 0.768 125 E HN 0.260 nan 8.360 nan 0.000 0.457 126 T N 0.354 114.845 114.554 -0.105 0.000 2.781 126 T HA -0.013 4.337 4.350 -0.001 0.000 0.252 126 T C 1.339 175.839 174.700 -0.333 0.000 1.039 126 T CA 0.844 62.774 62.100 -0.283 0.000 1.147 126 T CB -0.204 68.351 68.868 -0.522 0.000 0.865 126 T HN 0.072 nan 8.240 nan 0.000 0.423 127 F N 1.309 121.284 119.950 0.043 0.000 2.765 127 F HA 0.331 4.856 4.527 -0.004 0.000 0.302 127 F C 1.197 176.932 175.800 -0.107 0.000 1.111 127 F CA -0.305 57.685 58.000 -0.017 0.000 1.359 127 F CB -0.624 38.340 39.000 -0.060 0.000 1.097 127 F HN 0.200 nan 8.300 nan 0.000 0.577 128 N N 1.580 120.306 118.700 0.042 0.000 2.727 128 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 128 N C -0.239 175.245 175.510 -0.044 0.000 1.048 128 N CA 0.164 53.227 53.050 0.023 0.000 0.714 128 N CB -0.637 37.872 38.487 0.036 0.000 0.959 128 N HN 0.317 nan 8.380 nan 0.000 0.544 129 T N -1.637 112.812 114.554 -0.175 0.000 2.940 129 T HA 0.185 4.534 4.350 -0.001 0.000 0.309 129 T C -1.090 173.534 174.700 -0.127 0.000 1.056 129 T CA -0.986 60.944 62.100 -0.283 0.000 1.137 129 T CB 1.424 69.987 68.868 -0.508 0.000 0.976 129 T HN 0.073 nan 8.240 nan 0.000 0.547 130 P HA 0.205 nan 4.420 nan 0.000 0.225 130 P C 0.168 177.513 177.300 0.075 0.000 1.156 130 P CA 0.539 63.635 63.100 -0.008 0.000 0.787 130 P CB 0.115 31.755 31.700 -0.101 0.000 0.802 131 A N -0.718 122.061 122.820 -0.069 0.000 2.599 131 A HA 0.735 5.055 4.320 -0.001 0.000 0.294 131 A C -1.094 176.407 177.584 -0.139 0.000 1.055 131 A CA -0.595 51.447 52.037 0.009 0.000 0.683 131 A CB 0.950 19.809 19.000 -0.235 0.000 1.278 131 A HN 0.081 nan 8.150 nan 0.000 0.412 132 M N -0.024 119.700 119.600 0.206 0.000 2.773 132 M HA 0.885 5.365 4.480 -0.001 0.000 0.270 132 M C -1.346 175.344 176.300 0.651 0.000 1.238 132 M CA -0.533 54.935 55.300 0.281 0.000 0.832 132 M CB 1.506 34.002 32.600 -0.173 0.000 1.672 132 M HN 1.174 nan 8.290 nan 0.000 0.480 133 Y N -0.124 120.426 120.300 0.416 0.000 2.552 133 Y HA 0.797 5.347 4.550 -0.001 0.000 0.337 133 Y C -2.116 173.882 175.900 0.164 0.000 1.094 133 Y CA -0.880 57.382 58.100 0.269 0.000 1.028 133 Y CB 2.142 40.724 38.460 0.202 0.000 1.321 133 Y HN 0.754 nan 8.280 nan 0.000 0.456 134 V N 4.356 124.073 119.914 -0.328 0.000 2.444 134 V HA 0.889 5.008 4.120 -0.001 0.000 0.294 134 V C -0.533 175.430 176.094 -0.219 0.000 1.022 134 V CA -0.410 61.804 62.300 -0.143 0.000 0.850 134 V CB 1.077 32.842 31.823 -0.096 0.000 0.992 134 V HN 0.876 nan 8.190 nan 0.000 0.426 135 A N 5.301 128.139 122.820 0.030 0.000 2.374 135 A HA 0.864 5.184 4.320 -0.001 0.000 0.317 135 A C -0.529 177.055 177.584 0.000 0.000 1.094 135 A CA -0.748 51.329 52.037 0.067 0.000 0.765 135 A CB 1.014 20.116 19.000 0.170 0.000 1.268 135 A HN 0.775 nan 8.150 nan 0.000 0.438 136 I N 2.247 122.792 120.570 -0.042 0.000 2.556 136 I HA -0.019 4.151 4.170 -0.001 0.000 0.284 136 I C 1.392 177.455 176.117 -0.090 0.000 1.114 136 I CA 0.069 61.330 61.300 -0.066 0.000 1.418 136 I CB 0.985 38.931 38.000 -0.090 0.000 1.394 136 I HN 0.913 nan 8.210 nan 0.000 0.552 137 Q N 4.696 124.460 119.800 -0.061 0.000 2.045 137 Q HA -0.253 4.086 4.340 -0.001 0.000 0.206 137 Q C 2.321 178.266 176.000 -0.091 0.000 0.991 137 Q CA 2.352 58.123 55.803 -0.054 0.000 0.851 137 Q CB -0.172 28.556 28.738 -0.016 0.000 0.911 137 Q HN 0.914 nan 8.270 nan 0.000 0.418 138 A N 0.229 122.989 122.820 -0.100 0.000 1.917 138 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 138 A C 2.355 179.826 177.584 -0.188 0.000 1.182 138 A CA 1.768 53.738 52.037 -0.112 0.000 0.633 138 A CB -0.883 18.057 19.000 -0.100 0.000 0.819 138 A HN 0.245 nan 8.150 nan 0.000 0.448 139 V N 0.166 119.920 119.914 -0.267 0.000 2.343 139 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 139 V C 2.547 178.231 176.094 -0.684 0.000 1.051 139 V CA 1.877 63.876 62.300 -0.502 0.000 1.036 139 V CB -0.826 30.678 31.823 -0.532 0.000 0.654 139 V HN 0.570 nan 8.190 nan 0.000 0.451 140 L N -0.202 120.772 121.223 -0.415 0.000 2.042 140 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 140 L C 2.645 179.418 176.870 -0.161 0.000 1.076 140 L CA 1.728 56.404 54.840 -0.273 0.000 0.749 140 L CB -0.697 41.273 42.059 -0.148 0.000 0.893 140 L HN 0.314 nan 8.230 nan 0.000 0.432 141 S N 0.002 115.625 115.700 -0.128 0.000 2.382 141 S HA -0.172 4.298 4.470 -0.001 0.000 0.228 141 S C 1.846 176.416 174.600 -0.050 0.000 1.027 141 S CA 1.170 59.336 58.200 -0.056 0.000 0.991 141 S CB -0.274 62.903 63.200 -0.039 0.000 0.823 141 S HN 0.232 nan 8.310 nan 0.000 0.469 142 L N 0.942 122.096 121.223 -0.115 0.000 2.017 142 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 142 L C 1.913 178.824 176.870 0.069 0.000 1.073 142 L CA 1.740 56.548 54.840 -0.054 0.000 0.745 142 L CB -0.754 41.241 42.059 -0.108 0.000 0.894 142 L HN 0.421 nan 8.230 nan 0.000 0.432 143 Y N -0.826 119.430 120.300 -0.073 0.000 2.165 143 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 143 Y C 2.509 178.369 175.900 -0.066 0.000 1.155 143 Y CA 0.350 58.398 58.100 -0.085 0.000 1.164 143 Y CB -0.505 37.882 38.460 -0.121 0.000 0.978 143 Y HN 0.380 nan 8.280 nan 0.000 0.513 144 A N 0.066 122.952 122.820 0.110 0.000 2.024 144 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 144 A C 2.198 179.812 177.584 0.051 0.000 1.164 144 A CA 1.838 53.910 52.037 0.059 0.000 0.643 144 A CB -0.813 18.217 19.000 0.049 0.000 0.806 144 A HN 0.477 nan 8.150 nan 0.000 0.451 145 S N -1.542 114.189 115.700 0.051 0.000 2.593 145 S HA 0.378 4.847 4.470 -0.001 0.000 0.217 145 S C 1.204 175.826 174.600 0.037 0.000 0.966 145 S CA 0.896 59.121 58.200 0.041 0.000 0.914 145 S CB -0.592 62.629 63.200 0.036 0.000 0.776 145 S HN 1.951 nan 8.310 nan 0.000 0.523 146 G N 1.290 110.113 108.800 0.039 0.000 2.256 146 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.272 146 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.272 146 G C -0.142 174.769 174.900 0.019 0.000 1.076 146 G CA -0.024 45.086 45.100 0.017 0.000 0.882 146 G HN 0.671 nan 8.290 nan 0.000 0.497 147 R N -1.524 119.006 120.500 0.048 0.000 2.808 147 R HA 0.720 5.059 4.340 -0.001 0.000 0.272 147 R C 1.092 177.439 176.300 0.079 0.000 0.995 147 R CA -0.301 55.824 56.100 0.042 0.000 0.917 147 R CB 1.323 31.647 30.300 0.040 0.000 1.217 147 R HN 0.321 nan 8.270 nan 0.000 0.471 148 T N -3.495 111.078 114.554 0.032 0.000 2.985 148 T HA 0.156 4.505 4.350 -0.001 0.000 0.254 148 T C 0.398 175.100 174.700 0.002 0.000 1.021 148 T CA 0.163 62.289 62.100 0.045 0.000 0.957 148 T CB 0.506 69.353 68.868 -0.035 0.000 1.047 148 T HN 0.390 nan 8.240 nan 0.000 0.511 149 T N 0.924 115.471 114.554 -0.012 0.000 2.886 149 T HA 0.734 5.083 4.350 -0.001 0.000 0.292 149 T C -0.246 174.475 174.700 0.035 0.000 1.012 149 T CA -0.189 61.911 62.100 -0.001 0.000 0.982 149 T CB 1.648 70.495 68.868 -0.036 0.000 1.018 149 T HN 0.726 nan 8.240 nan 0.000 0.451 150 G N 0.715 109.543 108.800 0.045 0.000 2.320 150 G HA2 0.458 4.417 3.960 -0.001 0.000 0.297 150 G HA3 0.458 4.417 3.960 -0.001 0.000 0.297 150 G C -1.636 173.270 174.900 0.010 0.000 1.344 150 G CA -0.199 44.920 45.100 0.032 0.000 0.851 150 G HN 1.132 nan 8.290 nan 0.000 0.567 151 V N -1.824 118.088 119.914 -0.002 0.000 2.409 151 V HA 0.830 4.949 4.120 -0.001 0.000 0.291 151 V C -0.187 175.901 176.094 -0.011 0.000 1.020 151 V CA -1.036 61.251 62.300 -0.021 0.000 0.848 151 V CB 1.206 33.003 31.823 -0.043 0.000 0.990 151 V HN 0.846 nan 8.190 nan 0.000 0.430 152 V N 6.272 126.174 119.914 -0.020 0.000 2.394 152 V HA 0.428 4.547 4.120 -0.001 0.000 0.282 152 V C -0.118 175.974 176.094 -0.003 0.000 1.031 152 V CA -0.402 61.890 62.300 -0.014 0.000 0.881 152 V CB 1.480 33.282 31.823 -0.035 0.000 0.982 152 V HN 0.848 nan 8.190 nan 0.000 0.451 153 L N 4.970 126.197 121.223 0.007 0.000 2.287 153 L HA 0.536 4.876 4.340 -0.001 0.000 0.280 153 L C -0.360 176.517 176.870 0.011 0.000 1.055 153 L CA 0.176 55.022 54.840 0.009 0.000 0.863 153 L CB 0.744 42.809 42.059 0.009 0.000 1.245 153 L HN 0.606 nan 8.230 nan 0.000 0.432 154 D N 2.587 123.001 120.400 0.024 0.000 2.329 154 D HA 0.303 4.942 4.640 -0.001 0.000 0.232 154 D C -1.134 175.180 176.300 0.024 0.000 1.088 154 D CA 0.187 54.204 54.000 0.028 0.000 0.835 154 D CB 1.395 42.221 40.800 0.044 0.000 1.078 154 D HN 0.406 nan 8.370 nan 0.000 0.495 155 S N 2.391 118.095 115.700 0.006 0.000 2.756 155 S HA 0.702 5.171 4.470 -0.001 0.000 0.303 155 S C 0.155 174.752 174.600 -0.005 0.000 1.135 155 S CA -0.477 57.718 58.200 -0.007 0.000 1.066 155 S CB 0.808 63.998 63.200 -0.017 0.000 1.008 155 S HN 0.547 nan 8.310 nan 0.000 0.482 156 G N 2.281 111.079 108.800 -0.004 0.000 3.414 156 G HA2 0.290 4.250 3.960 -0.001 0.000 0.196 156 G HA3 0.290 4.250 3.960 -0.001 0.000 0.196 156 G C 0.036 174.924 174.900 -0.020 0.000 1.486 156 G CA -0.032 45.059 45.100 -0.014 0.000 0.811 156 G HN 0.561 nan 8.290 nan 0.000 0.704 157 D N -0.348 120.037 120.400 -0.026 0.000 2.324 157 D HA 0.125 4.764 4.640 -0.001 0.000 0.212 157 D C 2.175 178.445 176.300 -0.050 0.000 0.984 157 D CA 0.926 54.901 54.000 -0.043 0.000 0.885 157 D CB 0.368 41.135 40.800 -0.055 0.000 0.996 157 D HN 0.305 nan 8.370 nan 0.000 0.505 158 G N 0.583 109.366 108.800 -0.028 0.000 2.583 158 G HA2 0.164 4.123 3.960 -0.001 0.000 0.215 158 G HA3 0.164 4.123 3.960 -0.001 0.000 0.215 158 G C 0.461 175.425 174.900 0.107 0.000 1.481 158 G CA 0.332 45.426 45.100 -0.010 0.000 0.948 158 G HN 0.167 nan 8.290 nan 0.000 0.511 159 V N -0.955 119.020 119.914 0.102 0.000 3.126 159 V HA 0.691 4.810 4.120 -0.001 0.000 0.314 159 V C -0.723 175.293 176.094 -0.130 0.000 1.138 159 V CA -0.611 61.672 62.300 -0.028 0.000 1.034 159 V CB 2.290 34.029 31.823 -0.140 0.000 1.075 159 V HN 0.388 nan 8.190 nan 0.000 0.442 160 T N 2.452 116.875 114.554 -0.218 0.000 2.794 160 T HA 0.612 4.961 4.350 -0.001 0.000 0.280 160 T C -1.160 173.357 174.700 -0.304 0.000 0.987 160 T CA -0.018 61.973 62.100 -0.182 0.000 0.993 160 T CB 0.559 69.344 68.868 -0.137 0.000 0.939 160 T HN 0.769 nan 8.240 nan 0.000 0.449 161 H N 0.722 119.767 119.070 -0.041 0.000 2.622 161 H HA 0.561 5.116 4.556 -0.002 0.000 0.363 161 H C 0.001 175.300 175.328 -0.048 0.000 1.151 161 H CA -0.758 55.264 56.048 -0.044 0.000 1.184 161 H CB 1.477 31.218 29.762 -0.035 0.000 1.643 161 H HN 0.628 nan 8.280 nan 0.000 0.531 162 T N 0.432 115.038 114.554 0.086 0.000 2.791 162 T HA 0.508 4.858 4.350 -0.001 0.000 0.288 162 T C -0.765 173.937 174.700 0.004 0.000 0.999 162 T CA -0.840 61.271 62.100 0.019 0.000 0.952 162 T CB 0.513 69.371 68.868 -0.016 0.000 0.938 162 T HN 0.236 nan 8.240 nan 0.000 0.444 163 V N 5.477 125.380 119.914 -0.018 0.000 2.305 163 V HA 0.398 4.517 4.120 -0.001 0.000 0.275 163 V C -2.510 173.549 176.094 -0.059 0.000 1.020 163 V CA -2.087 60.183 62.300 -0.050 0.000 0.811 163 V CB 1.122 32.906 31.823 -0.065 0.000 1.031 163 V HN 0.733 nan 8.190 nan 0.000 0.439 164 P HA 0.451 nan 4.420 nan 0.000 0.276 164 P C -0.668 176.617 177.300 -0.025 0.000 1.230 164 P CA 0.045 63.109 63.100 -0.059 0.000 0.776 164 P CB 0.876 32.518 31.700 -0.097 0.000 0.888 165 I N 3.083 123.664 120.570 0.019 0.000 2.533 165 I HA 0.377 4.546 4.170 -0.001 0.000 0.290 165 I C -0.935 175.272 176.117 0.151 0.000 1.056 165 I CA -0.867 60.467 61.300 0.056 0.000 1.057 165 I CB 2.005 39.996 38.000 -0.015 0.000 1.240 165 I HN 0.295 nan 8.210 nan 0.000 0.423 166 Y N 5.065 125.401 120.300 0.060 0.000 2.338 166 Y HA 0.297 4.846 4.550 -0.001 0.000 0.333 166 Y C 0.299 176.276 175.900 0.127 0.000 0.968 166 Y CA -0.433 57.714 58.100 0.078 0.000 1.123 166 Y CB 1.173 39.675 38.460 0.071 0.000 1.165 166 Y HN 0.673 nan 8.280 nan 0.000 0.452 167 E N 4.329 124.265 120.200 -0.440 0.000 2.328 167 E HA -0.306 4.044 4.350 -0.001 0.000 0.233 167 E C 0.981 177.610 176.600 0.047 0.000 1.219 167 E CA 1.028 57.268 56.400 -0.267 0.000 0.717 167 E CB -1.310 28.171 29.700 -0.364 0.000 1.210 167 E HN 1.216 nan 8.360 nan 0.000 0.381 168 G N -1.297 107.542 108.800 0.065 0.000 2.232 168 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.226 168 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.226 168 G C -0.264 174.515 174.900 -0.202 0.000 0.996 168 G CA 0.215 45.344 45.100 0.047 0.000 0.626 168 G HN 0.250 nan 8.290 nan 0.000 0.509 169 Y N 1.175 121.501 120.300 0.043 0.000 2.409 169 Y HA 0.740 5.290 4.550 -0.001 0.000 0.343 169 Y C 0.666 176.583 175.900 0.029 0.000 0.973 169 Y CA -0.491 57.621 58.100 0.020 0.000 1.064 169 Y CB 1.875 40.354 38.460 0.032 0.000 1.207 169 Y HN 0.474 nan 8.280 nan 0.000 0.452 170 A N 3.260 126.145 122.820 0.108 0.000 2.406 170 A HA 0.511 4.831 4.320 -0.001 0.000 0.243 170 A C -0.609 177.029 177.584 0.090 0.000 1.082 170 A CA -0.363 51.705 52.037 0.052 0.000 0.786 170 A CB 0.073 19.065 19.000 -0.014 0.000 1.029 170 A HN 0.808 nan 8.150 nan 0.000 0.495 171 L N 2.848 124.074 121.223 0.006 0.000 2.321 171 L HA 0.268 4.608 4.340 -0.001 0.000 0.272 171 L C -1.651 175.103 176.870 -0.192 0.000 1.050 171 L CA -1.630 53.175 54.840 -0.059 0.000 0.893 171 L CB 1.321 43.288 42.059 -0.154 0.000 1.272 171 L HN 0.535 nan 8.230 nan 0.000 0.435 172 P HA -0.239 nan 4.420 nan 0.000 0.216 172 P C 1.431 178.693 177.300 -0.063 0.000 1.150 172 P CA 1.527 64.611 63.100 -0.026 0.000 0.843 172 P CB -0.166 31.570 31.700 0.059 0.000 0.787 173 H N -0.705 118.369 119.070 0.008 0.000 2.489 173 H HA 0.130 4.686 4.556 -0.001 0.000 0.293 173 H C 1.277 176.597 175.328 -0.013 0.000 1.066 173 H CA 1.478 57.524 56.048 -0.004 0.000 1.305 173 H CB -0.728 29.029 29.762 -0.009 0.000 1.386 173 H HN 0.100 nan 8.280 nan 0.000 0.551 174 A N 1.272 123.733 122.820 -0.597 0.000 2.348 174 A HA 0.296 4.615 4.320 -0.001 0.000 0.224 174 A C 1.014 178.487 177.584 -0.185 0.000 1.227 174 A CA -0.513 51.314 52.037 -0.349 0.000 0.885 174 A CB -0.119 18.614 19.000 -0.443 0.000 0.933 174 A HN 0.231 nan 8.150 nan 0.000 0.506 175 I N 1.308 121.793 120.570 -0.143 0.000 2.496 175 I HA 0.206 4.375 4.170 -0.001 0.000 0.285 175 I C -0.148 175.961 176.117 -0.013 0.000 1.080 175 I CA 0.438 61.699 61.300 -0.065 0.000 1.404 175 I CB 0.732 38.697 38.000 -0.057 0.000 1.403 175 I HN 0.189 nan 8.210 nan 0.000 0.539 176 L N 6.766 127.998 121.223 0.014 0.000 2.257 176 L HA 0.728 5.067 4.340 -0.001 0.000 0.257 176 L C -0.451 176.438 176.870 0.033 0.000 1.033 176 L CA -0.992 53.855 54.840 0.011 0.000 0.835 176 L CB 2.301 44.343 42.059 -0.029 0.000 1.398 176 L HN 0.622 nan 8.230 nan 0.000 0.429 177 R N 0.711 121.185 120.500 -0.043 0.000 2.629 177 R HA 0.633 4.972 4.340 -0.001 0.000 0.266 177 R C -2.270 173.934 176.300 -0.161 0.000 1.051 177 R CA -0.826 55.184 56.100 -0.150 0.000 0.895 177 R CB 1.770 31.896 30.300 -0.289 0.000 1.246 177 R HN 0.357 nan 8.270 nan 0.000 0.459 178 L N 2.094 123.199 121.223 -0.196 0.000 2.298 178 L HA 0.441 4.781 4.340 -0.001 0.000 0.284 178 L C -1.207 175.549 176.870 -0.189 0.000 1.013 178 L CA -0.175 54.564 54.840 -0.168 0.000 0.824 178 L CB 1.603 43.568 42.059 -0.157 0.000 1.221 178 L HN 0.743 nan 8.230 nan 0.000 0.418 179 D N 6.268 126.567 120.400 -0.168 0.000 2.845 179 D HA 0.334 4.973 4.640 -0.001 0.000 0.235 179 D C -0.531 175.711 176.300 -0.096 0.000 1.158 179 D CA 0.475 54.378 54.000 -0.161 0.000 0.990 179 D CB -0.059 40.630 40.800 -0.185 0.000 1.094 179 D HN 0.404 nan 8.370 nan 0.000 0.486 180 L N 0.209 121.374 121.223 -0.096 0.000 2.526 180 L HA 0.761 5.101 4.340 -0.001 0.000 0.263 180 L C -1.493 175.334 176.870 -0.072 0.000 0.943 180 L CA -0.404 54.388 54.840 -0.081 0.000 0.859 180 L CB 1.419 43.407 42.059 -0.117 0.000 1.313 180 L HN 0.233 nan 8.230 nan 0.000 0.406 181 A N 2.908 125.703 122.820 -0.042 0.000 3.136 181 A HA 0.698 5.017 4.320 -0.001 0.000 0.299 181 A C 0.804 178.383 177.584 -0.008 0.000 1.197 181 A CA 0.104 52.124 52.037 -0.028 0.000 0.640 181 A CB 0.092 19.080 19.000 -0.020 0.000 1.440 181 A HN 0.875 nan 8.150 nan 0.000 0.614 182 G N -0.111 108.690 108.800 0.001 0.000 2.529 182 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 182 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 182 G C 1.378 176.280 174.900 0.003 0.000 1.177 182 G CA 1.438 46.547 45.100 0.014 0.000 0.773 182 G HN 0.703 nan 8.290 nan 0.000 0.573 183 R N 0.368 120.850 120.500 -0.030 0.000 2.091 183 R HA -0.057 4.283 4.340 -0.001 0.000 0.238 183 R C 2.264 178.553 176.300 -0.019 0.000 1.136 183 R CA 1.427 57.500 56.100 -0.045 0.000 0.959 183 R CB -0.347 29.897 30.300 -0.093 0.000 0.856 183 R HN 0.356 nan 8.270 nan 0.000 0.437 184 D N 0.841 121.234 120.400 -0.013 0.000 2.144 184 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 184 D C 2.003 178.331 176.300 0.048 0.000 0.984 184 D CA 1.113 55.115 54.000 0.004 0.000 0.834 184 D CB -0.056 40.732 40.800 -0.021 0.000 0.955 184 D HN 0.243 nan 8.370 nan 0.000 0.465 185 L N 0.659 121.914 121.223 0.053 0.000 2.156 185 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 185 L C 2.563 179.502 176.870 0.115 0.000 1.095 185 L CA 0.891 55.796 54.840 0.109 0.000 0.770 185 L CB -0.537 41.589 42.059 0.112 0.000 0.914 185 L HN -0.015 nan 8.230 nan 0.000 0.439 186 T N -0.894 113.695 114.554 0.059 0.000 2.777 186 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 186 T C 1.429 176.139 174.700 0.017 0.000 1.040 186 T CA 1.358 63.467 62.100 0.015 0.000 1.141 186 T CB -0.173 68.685 68.868 -0.017 0.000 0.868 186 T HN 0.277 nan 8.240 nan 0.000 0.444 187 D N 0.046 120.469 120.400 0.039 0.000 2.144 187 D HA -0.069 4.571 4.640 -0.001 0.000 0.199 187 D C 1.674 178.033 176.300 0.099 0.000 0.984 187 D CA 0.872 54.902 54.000 0.051 0.000 0.834 187 D CB -0.337 40.490 40.800 0.045 0.000 0.955 187 D HN 0.381 nan 8.370 nan 0.000 0.465 188 Y N 1.005 121.300 120.300 -0.009 0.000 2.200 188 Y HA -0.106 4.442 4.550 -0.003 0.000 0.290 188 Y C 2.052 177.950 175.900 -0.005 0.000 1.137 188 Y CA 0.727 58.827 58.100 -0.001 0.000 1.163 188 Y CB -0.450 38.014 38.460 0.006 0.000 0.988 188 Y HN -0.083 nan 8.280 nan 0.000 0.518 189 L N -0.008 121.173 121.223 -0.070 0.000 2.046 189 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 189 L C 2.279 179.068 176.870 -0.136 0.000 1.077 189 L CA 1.799 56.539 54.840 -0.166 0.000 0.747 189 L CB -0.777 41.224 42.059 -0.097 0.000 0.896 189 L HN 0.301 nan 8.230 nan 0.000 0.432 190 M N -0.747 118.813 119.600 -0.068 0.000 2.080 190 M HA -0.276 4.203 4.480 -0.001 0.000 0.260 190 M C 2.343 178.667 176.300 0.039 0.000 1.068 190 M CA 2.098 57.406 55.300 0.012 0.000 1.109 190 M CB -0.375 32.246 32.600 0.036 0.000 1.342 190 M HN 0.271 nan 8.290 nan 0.000 0.405 191 K N 1.312 121.695 120.400 -0.029 0.000 1.984 191 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 191 K C 1.763 178.301 176.600 -0.103 0.000 1.046 191 K CA 1.830 58.090 56.287 -0.045 0.000 0.934 191 K CB -0.418 32.061 32.500 -0.035 0.000 0.717 191 K HN 0.519 nan 8.250 nan 0.000 0.438 192 I N -0.902 119.515 120.570 -0.256 0.000 2.567 192 I HA -0.184 3.986 4.170 -0.001 0.000 0.257 192 I C 1.910 177.964 176.117 -0.104 0.000 1.184 192 I CA 0.995 62.145 61.300 -0.250 0.000 1.451 192 I CB -0.331 37.405 38.000 -0.440 0.000 1.089 192 I HN 0.094 nan 8.210 nan 0.000 0.441 193 L N 1.689 122.904 121.223 -0.014 0.000 2.201 193 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 193 L C 2.938 179.914 176.870 0.178 0.000 1.105 193 L CA 1.845 56.791 54.840 0.176 0.000 0.775 193 L CB -0.745 41.505 42.059 0.317 0.000 0.913 193 L HN 0.520 nan 8.230 nan 0.000 0.440 194 T N -3.682 110.923 114.554 0.085 0.000 2.995 194 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 194 T C 1.437 176.097 174.700 -0.067 0.000 1.091 194 T CA 0.782 62.889 62.100 0.013 0.000 1.128 194 T CB -0.209 68.662 68.868 0.005 0.000 0.891 194 T HN 0.384 nan 8.240 nan 0.000 0.492 195 E N 0.568 120.726 120.200 -0.071 0.000 2.409 195 E HA 0.017 4.366 4.350 -0.001 0.000 0.198 195 E C 2.382 178.900 176.600 -0.136 0.000 1.024 195 E CA 0.297 56.640 56.400 -0.094 0.000 0.861 195 E CB -0.026 29.621 29.700 -0.088 0.000 0.788 195 E HN 0.493 nan 8.360 nan 0.000 0.521 196 R N -0.504 119.880 120.500 -0.192 0.000 2.189 196 R HA 0.038 4.377 4.340 -0.001 0.000 0.203 196 R C 0.796 176.794 176.300 -0.503 0.000 1.012 196 R CA 0.752 56.657 56.100 -0.325 0.000 1.015 196 R CB 0.734 30.806 30.300 -0.380 0.000 0.938 196 R HN 0.208 nan 8.270 nan 0.000 0.472 197 G N 0.090 108.605 108.800 -0.474 0.000 2.247 197 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.111 197 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.111 197 G C -0.663 173.978 174.900 -0.433 0.000 1.045 197 G CA -0.727 44.133 45.100 -0.400 0.000 0.715 197 G HN 0.219 nan 8.290 nan 0.000 0.485 198 Y N -0.140 120.100 120.300 -0.101 0.000 2.485 198 Y HA 0.696 5.245 4.550 -0.002 0.000 0.345 198 Y C 0.563 176.271 175.900 -0.321 0.000 0.998 198 Y CA -0.362 57.593 58.100 -0.242 0.000 1.059 198 Y CB 2.429 40.804 38.460 -0.141 0.000 1.234 198 Y HN 0.445 nan 8.280 nan 0.000 0.461 199 S N 3.006 118.488 115.700 -0.363 0.000 2.640 199 S HA 0.711 5.180 4.470 -0.001 0.000 0.320 199 S C -1.216 173.096 174.600 -0.480 0.000 1.097 199 S CA -0.470 57.559 58.200 -0.284 0.000 1.092 199 S CB -0.105 62.998 63.200 -0.161 0.000 0.988 199 S HN 0.542 nan 8.310 nan 0.000 0.470 200 F N 3.153 123.120 119.950 0.028 0.000 2.532 200 F HA 0.326 4.850 4.527 -0.005 0.000 0.365 200 F C 1.258 177.059 175.800 0.002 0.000 1.112 200 F CA -0.608 57.396 58.000 0.007 0.000 1.082 200 F CB 2.044 41.036 39.000 -0.013 0.000 1.319 200 F HN 0.597 nan 8.300 nan 0.000 0.457 201 T N -3.674 110.957 114.554 0.129 0.000 2.964 201 T HA 0.081 4.430 4.350 -0.001 0.000 0.250 201 T C 0.989 175.730 174.700 0.068 0.000 0.982 201 T CA 0.401 62.549 62.100 0.080 0.000 0.959 201 T CB -0.038 68.854 68.868 0.040 0.000 1.141 201 T HN 0.421 nan 8.240 nan 0.000 0.494 202 T N 0.340 114.938 114.554 0.072 0.000 2.754 202 T HA 0.298 4.647 4.350 -0.001 0.000 0.286 202 T C 1.355 176.090 174.700 0.059 0.000 0.997 202 T CA 0.137 62.270 62.100 0.056 0.000 0.982 202 T CB 0.615 69.513 68.868 0.050 0.000 1.027 202 T HN 0.018 nan 8.240 nan 0.000 0.529 203 T N 1.020 115.601 114.554 0.044 0.000 2.737 203 T HA 0.018 4.368 4.350 -0.001 0.000 0.265 203 T C 2.398 177.122 174.700 0.040 0.000 1.038 203 T CA 1.346 63.469 62.100 0.039 0.000 1.144 203 T CB -0.920 67.968 68.868 0.033 0.000 0.866 203 T HN 0.786 nan 8.240 nan 0.000 0.434 204 A N 1.467 124.313 122.820 0.044 0.000 1.972 204 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 204 A C 2.159 179.784 177.584 0.069 0.000 1.169 204 A CA 1.520 53.586 52.037 0.048 0.000 0.635 204 A CB -0.450 18.579 19.000 0.048 0.000 0.810 204 A HN 0.579 nan 8.150 nan 0.000 0.446 205 E N -0.928 119.335 120.200 0.106 0.000 2.107 205 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 205 E C 2.259 178.908 176.600 0.082 0.000 0.982 205 E CA 0.799 57.317 56.400 0.197 0.000 0.809 205 E CB -0.151 29.730 29.700 0.301 0.000 0.756 205 E HN 0.621 nan 8.360 nan 0.000 0.459 206 R N 1.430 121.958 120.500 0.047 0.000 2.115 206 R HA -0.150 4.189 4.340 -0.001 0.000 0.230 206 R C 1.738 177.999 176.300 -0.064 0.000 1.111 206 R CA 1.248 57.338 56.100 -0.017 0.000 0.976 206 R CB 0.085 30.388 30.300 0.005 0.000 0.870 206 R HN 0.164 nan 8.270 nan 0.000 0.445 207 E N 0.235 120.417 120.200 -0.030 0.000 2.106 207 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 207 E C 1.991 178.549 176.600 -0.070 0.000 0.984 207 E CA 1.233 57.613 56.400 -0.034 0.000 0.806 207 E CB -0.019 29.682 29.700 0.001 0.000 0.750 207 E HN 0.422 nan 8.360 nan 0.000 0.458 208 I N 0.486 121.001 120.570 -0.091 0.000 2.252 208 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 208 I C 2.332 178.219 176.117 -0.383 0.000 1.102 208 I CA 0.698 61.907 61.300 -0.150 0.000 1.385 208 I CB -0.168 37.776 38.000 -0.093 0.000 1.064 208 I HN -0.014 nan 8.210 nan 0.000 0.414 209 V N 0.912 120.534 119.914 -0.486 0.000 2.332 209 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 209 V C 2.636 178.547 176.094 -0.306 0.000 1.055 209 V CA 2.052 64.034 62.300 -0.530 0.000 1.038 209 V CB -0.772 30.776 31.823 -0.458 0.000 0.651 209 V HN 0.418 nan 8.190 nan 0.000 0.450 210 R N -0.018 120.365 120.500 -0.195 0.000 2.096 210 R HA -0.222 4.117 4.340 -0.001 0.000 0.235 210 R C 2.045 178.275 176.300 -0.118 0.000 1.127 210 R CA 2.115 58.143 56.100 -0.120 0.000 0.968 210 R CB -0.351 29.902 30.300 -0.077 0.000 0.861 210 R HN 0.589 nan 8.270 nan 0.000 0.440 211 D N -0.128 120.194 120.400 -0.129 0.000 2.149 211 D HA -0.080 4.559 4.640 -0.001 0.000 0.201 211 D C 1.774 177.999 176.300 -0.125 0.000 0.972 211 D CA 0.991 54.945 54.000 -0.076 0.000 0.835 211 D CB 0.093 40.900 40.800 0.012 0.000 0.966 211 D HN 0.283 nan 8.370 nan 0.000 0.476 212 I N 0.156 120.528 120.570 -0.329 0.000 2.252 212 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 212 I C 2.414 178.433 176.117 -0.163 0.000 1.102 212 I CA 0.856 61.911 61.300 -0.408 0.000 1.385 212 I CB -0.196 37.412 38.000 -0.654 0.000 1.064 212 I HN 0.021 nan 8.210 nan 0.000 0.414 213 K N 1.291 121.613 120.400 -0.129 0.000 2.026 213 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 213 K C 1.856 178.455 176.600 -0.000 0.000 1.048 213 K CA 1.665 57.949 56.287 -0.006 0.000 0.929 213 K CB -0.006 32.499 32.500 0.009 0.000 0.713 213 K HN 0.339 nan 8.250 nan 0.000 0.439 214 E N -0.188 119.971 120.200 -0.069 0.000 2.274 214 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 214 E C 1.491 178.064 176.600 -0.046 0.000 0.996 214 E CA 0.842 57.179 56.400 -0.106 0.000 0.840 214 E CB 0.277 29.921 29.700 -0.095 0.000 0.772 214 E HN 0.293 nan 8.360 nan 0.000 0.491 215 K N -0.365 120.039 120.400 0.006 0.000 2.391 215 K HA 0.203 4.523 4.320 -0.001 0.000 0.197 215 K C 1.499 178.158 176.600 0.098 0.000 1.087 215 K CA 0.121 56.441 56.287 0.055 0.000 1.012 215 K CB 0.842 33.396 32.500 0.090 0.000 0.925 215 K HN 0.029 nan 8.250 nan 0.000 0.547 216 L N -0.032 121.252 121.223 0.101 0.000 2.878 216 L HA 0.234 4.573 4.340 -0.001 0.000 0.253 216 L C 0.508 177.514 176.870 0.227 0.000 1.135 216 L CA -0.315 54.618 54.840 0.155 0.000 0.943 216 L CB 0.770 42.898 42.059 0.114 0.000 1.307 216 L HN 0.018 nan 8.230 nan 0.000 0.545 217 C N 0.895 120.322 119.300 0.211 0.000 2.595 217 C HA 0.442 4.901 4.460 -0.001 0.000 0.384 217 C C -0.104 175.143 174.990 0.428 0.000 1.289 217 C CA -0.305 58.869 59.018 0.260 0.000 2.372 217 C CB -0.118 27.816 27.740 0.324 0.000 2.593 217 C HN 0.399 nan 8.230 nan 0.000 0.639 218 Y N -1.241 119.235 120.300 0.293 0.000 2.641 218 Y HA 0.646 5.195 4.550 -0.001 0.000 0.333 218 Y C -1.258 174.774 175.900 0.220 0.000 1.174 218 Y CA -1.349 56.910 58.100 0.266 0.000 1.057 218 Y CB 0.244 38.821 38.460 0.195 0.000 1.322 218 Y HN 0.286 nan 8.280 nan 0.000 0.457 219 V N 3.036 123.159 119.914 0.349 0.000 2.432 219 V HA 0.715 4.834 4.120 -0.001 0.000 0.275 219 V C 0.479 176.720 176.094 0.246 0.000 1.043 219 V CA -0.195 62.220 62.300 0.192 0.000 0.925 219 V CB 0.723 32.649 31.823 0.171 0.000 0.985 219 V HN 1.035 nan 8.190 nan 0.000 0.466 220 A N 4.370 127.280 122.820 0.150 0.000 2.401 220 A HA 0.454 4.773 4.320 -0.001 0.000 0.259 220 A C 0.843 178.404 177.584 -0.039 0.000 1.103 220 A CA -0.319 51.774 52.037 0.093 0.000 0.789 220 A CB 0.431 19.412 19.000 -0.031 0.000 1.035 220 A HN 0.817 nan 8.150 nan 0.000 0.491 221 L N 0.881 122.076 121.223 -0.046 0.000 2.056 221 L HA 0.040 4.379 4.340 -0.001 0.000 0.207 221 L C 0.350 177.154 176.870 -0.110 0.000 1.078 221 L CA 2.044 56.828 54.840 -0.094 0.000 0.749 221 L CB -0.144 41.876 42.059 -0.066 0.000 0.901 221 L HN 0.751 nan 8.230 nan 0.000 0.433 222 D N -1.805 118.546 120.400 -0.081 0.000 2.421 222 D HA 0.047 4.686 4.640 -0.001 0.000 0.254 222 D C 0.655 176.932 176.300 -0.038 0.000 1.238 222 D CA -0.448 53.516 54.000 -0.059 0.000 0.919 222 D CB 0.604 41.363 40.800 -0.068 0.000 1.152 222 D HN 0.041 nan 8.370 nan 0.000 0.552 223 F N 3.587 123.463 119.950 -0.123 0.000 2.031 223 F HA -0.122 4.405 4.527 -0.001 0.000 0.295 223 F C 1.820 177.617 175.800 -0.006 0.000 1.133 223 F CA 1.464 59.427 58.000 -0.060 0.000 1.188 223 F CB 0.231 39.250 39.000 0.031 0.000 0.974 223 F HN 0.311 nan 8.300 nan 0.000 0.473 224 E N 0.136 120.284 120.200 -0.086 0.000 2.333 224 E HA -0.246 4.103 4.350 -0.001 0.000 0.200 224 E C 2.017 178.499 176.600 -0.198 0.000 1.010 224 E CA 0.988 57.279 56.400 -0.182 0.000 0.841 224 E CB -0.519 29.188 29.700 0.012 0.000 0.757 224 E HN 0.553 nan 8.360 nan 0.000 0.508 225 Q N 0.326 120.020 119.800 -0.177 0.000 2.376 225 Q HA -0.066 4.274 4.340 -0.001 0.000 0.206 225 Q C 1.583 177.459 176.000 -0.207 0.000 0.921 225 Q CA 0.638 56.352 55.803 -0.149 0.000 0.911 225 Q CB 0.407 29.082 28.738 -0.105 0.000 1.032 225 Q HN 0.077 nan 8.270 nan 0.000 0.510 226 E N -0.103 119.892 120.200 -0.343 0.000 2.112 226 E HA -0.025 4.325 4.350 -0.001 0.000 0.190 226 E C 1.827 178.191 176.600 -0.392 0.000 0.979 226 E CA 0.810 56.883 56.400 -0.544 0.000 0.814 226 E CB 0.045 29.129 29.700 -1.028 0.000 0.762 226 E HN 0.168 nan 8.360 nan 0.000 0.460 227 M N 0.071 119.475 119.600 -0.326 0.000 2.086 227 M HA -0.049 4.430 4.480 -0.001 0.000 0.261 227 M C 2.239 178.512 176.300 -0.045 0.000 1.067 227 M CA 1.692 56.933 55.300 -0.099 0.000 1.116 227 M CB -1.265 31.130 32.600 -0.341 0.000 1.348 227 M HN 0.243 nan 8.290 nan 0.000 0.407 228 A N -0.592 122.172 122.820 -0.094 0.000 1.930 228 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 228 A C 2.272 179.837 177.584 -0.031 0.000 1.175 228 A CA 2.157 54.162 52.037 -0.053 0.000 0.627 228 A CB -1.100 17.864 19.000 -0.060 0.000 0.815 228 A HN 0.492 nan 8.150 nan 0.000 0.443 229 T N 0.317 114.844 114.554 -0.046 0.000 2.720 229 T HA -0.065 4.285 4.350 -0.001 0.000 0.268 229 T C 2.160 176.874 174.700 0.023 0.000 1.037 229 T CA 1.670 63.756 62.100 -0.024 0.000 1.144 229 T CB -0.373 68.463 68.868 -0.053 0.000 0.864 229 T HN 0.595 nan 8.240 nan 0.000 0.444 230 A N 1.156 124.016 122.820 0.067 0.000 1.929 230 A HA 0.360 4.679 4.320 -0.001 0.000 0.216 230 A C 2.511 180.135 177.584 0.067 0.000 1.176 230 A CA 1.375 53.483 52.037 0.119 0.000 0.628 230 A CB -0.815 18.331 19.000 0.242 0.000 0.816 230 A HN 0.485 nan 8.150 nan 0.000 0.444 231 A N -0.690 122.155 122.820 0.041 0.000 2.209 231 A HA 0.129 4.448 4.320 -0.001 0.000 0.212 231 A C 1.980 179.571 177.584 0.013 0.000 1.158 231 A CA 1.656 53.705 52.037 0.019 0.000 0.742 231 A CB -0.302 18.700 19.000 0.003 0.000 0.790 231 A HN 0.434 nan 8.150 nan 0.000 0.472 232 S N -1.974 113.735 115.700 0.015 0.000 2.554 232 S HA 0.282 4.752 4.470 -0.001 0.000 0.227 232 S C 0.591 175.200 174.600 0.015 0.000 1.050 232 S CA 0.324 58.530 58.200 0.010 0.000 0.927 232 S CB 0.325 63.526 63.200 0.002 0.000 0.859 232 S HN 0.402 nan 8.310 nan 0.000 0.494 233 S N 0.718 116.434 115.700 0.026 0.000 2.618 233 S HA 0.478 4.947 4.470 -0.001 0.000 0.277 233 S C 0.198 174.825 174.600 0.045 0.000 1.138 233 S CA -0.218 57.999 58.200 0.030 0.000 0.844 233 S CB 1.738 64.953 63.200 0.025 0.000 1.127 233 S HN 0.176 nan 8.310 nan 0.000 0.474 234 S N 1.040 116.766 115.700 0.044 0.000 2.582 234 S HA 0.104 4.573 4.470 -0.001 0.000 0.234 234 S C 1.423 176.061 174.600 0.063 0.000 0.961 234 S CA 0.584 58.818 58.200 0.056 0.000 0.953 234 S CB -0.433 62.794 63.200 0.046 0.000 0.800 234 S HN 0.737 nan 8.310 nan 0.000 0.471 235 S N 1.780 117.515 115.700 0.058 0.000 2.382 235 S HA -0.001 4.468 4.470 -0.001 0.000 0.228 235 S C 1.475 176.123 174.600 0.080 0.000 1.027 235 S CA 0.617 58.850 58.200 0.054 0.000 0.991 235 S CB -0.551 62.670 63.200 0.036 0.000 0.823 235 S HN 0.429 nan 8.310 nan 0.000 0.469 236 L N 1.575 122.871 121.223 0.121 0.000 2.509 236 L HA 0.362 4.701 4.340 -0.001 0.000 0.222 236 L C 0.749 177.745 176.870 0.210 0.000 1.123 236 L CA 0.419 55.378 54.840 0.199 0.000 0.856 236 L CB -1.073 41.169 42.059 0.305 0.000 0.985 236 L HN 0.377 nan 8.230 nan 0.000 0.456 237 E N 0.391 120.682 120.200 0.151 0.000 2.360 237 E HA 0.139 4.489 4.350 -0.001 0.000 0.269 237 E C 0.032 176.706 176.600 0.123 0.000 1.022 237 E CA -0.000 56.480 56.400 0.133 0.000 0.887 237 E CB 0.959 30.721 29.700 0.104 0.000 0.990 237 E HN -0.056 nan 8.360 nan 0.000 0.426 238 K N 0.807 121.285 120.400 0.130 0.000 2.313 238 K HA 0.468 4.787 4.320 -0.001 0.000 0.235 238 K C -0.443 176.228 176.600 0.118 0.000 1.035 238 K CA -0.712 55.648 56.287 0.122 0.000 0.868 238 K CB 1.962 34.547 32.500 0.142 0.000 1.232 238 K HN 0.602 nan 8.250 nan 0.000 0.459 239 S N -0.217 115.550 115.700 0.113 0.000 2.526 239 S HA 0.538 5.007 4.470 -0.001 0.000 0.293 239 S C -1.394 173.292 174.600 0.145 0.000 1.092 239 S CA -0.746 57.522 58.200 0.114 0.000 0.980 239 S CB 1.172 64.417 63.200 0.075 0.000 1.048 239 S HN 0.549 nan 8.310 nan 0.000 0.483 240 Y N 1.402 121.702 120.300 -0.001 0.000 2.350 240 Y HA 0.499 5.048 4.550 -0.001 0.000 0.338 240 Y C -0.325 175.562 175.900 -0.021 0.000 0.961 240 Y CA -0.585 57.505 58.100 -0.018 0.000 1.100 240 Y CB 1.568 40.002 38.460 -0.044 0.000 1.179 240 Y HN 0.927 nan 8.280 nan 0.000 0.454 241 E N 6.839 126.743 120.200 -0.494 0.000 2.194 241 E HA 0.296 4.646 4.350 -0.001 0.000 0.284 241 E C -0.878 175.469 176.600 -0.420 0.000 1.035 241 E CA -0.405 55.797 56.400 -0.330 0.000 0.836 241 E CB 0.654 30.205 29.700 -0.249 0.000 1.070 241 E HN 0.764 nan 8.360 nan 0.000 0.401 242 L N 5.886 127.055 121.223 -0.091 0.000 2.472 242 L HA 0.122 4.461 4.340 -0.001 0.000 0.260 242 L C -1.251 175.612 176.870 -0.011 0.000 1.209 242 L CA -1.548 53.321 54.840 0.049 0.000 0.817 242 L CB 0.144 42.278 42.059 0.124 0.000 1.106 242 L HN 0.579 nan 8.230 nan 0.000 0.479 243 P HA -0.177 nan 4.420 nan 0.000 0.218 243 P C 0.396 177.698 177.300 0.004 0.000 1.146 243 P CA 1.272 64.381 63.100 0.014 0.000 0.813 243 P CB -0.033 31.692 31.700 0.042 0.000 0.778 244 D N -1.069 119.339 120.400 0.013 0.000 2.165 244 D HA 0.071 4.710 4.640 -0.001 0.000 0.213 244 D C 1.838 178.135 176.300 -0.005 0.000 0.983 244 D CA 1.766 55.770 54.000 0.007 0.000 0.881 244 D CB -1.086 39.723 40.800 0.014 0.000 1.028 244 D HN 0.260 nan 8.370 nan 0.000 0.457 245 G N -1.202 107.594 108.800 -0.006 0.000 4.474 245 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.202 245 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.202 245 G C -0.174 174.722 174.900 -0.007 0.000 0.708 245 G CA -0.160 44.931 45.100 -0.014 0.000 0.806 245 G HN 0.360 nan 8.290 nan 0.000 0.508 246 Q N 1.513 121.318 119.800 0.008 0.000 2.286 246 Q HA 0.398 4.738 4.340 -0.001 0.000 0.290 246 Q C -0.570 175.443 176.000 0.021 0.000 1.049 246 Q CA 0.358 56.174 55.803 0.022 0.000 0.923 246 Q CB 0.803 29.561 28.738 0.033 0.000 1.183 246 Q HN 0.094 nan 8.270 nan 0.000 0.383 247 V N 6.718 126.649 119.914 0.029 0.000 2.495 247 V HA 0.485 4.604 4.120 -0.001 0.000 0.298 247 V C 0.062 176.193 176.094 0.062 0.000 1.031 247 V CA -0.688 61.632 62.300 0.034 0.000 0.871 247 V CB 1.174 33.012 31.823 0.024 0.000 0.988 247 V HN 0.774 nan 8.190 nan 0.000 0.432 248 I N 0.791 121.396 120.570 0.059 0.000 2.910 248 I HA 0.797 4.966 4.170 -0.001 0.000 0.310 248 I C -0.263 175.918 176.117 0.108 0.000 1.043 248 I CA -0.454 60.861 61.300 0.025 0.000 1.053 248 I CB 2.525 40.302 38.000 -0.371 0.000 1.242 248 I HN 0.415 nan 8.210 nan 0.000 0.452 249 T N 3.241 117.912 114.554 0.196 0.000 2.786 249 T HA 0.509 4.858 4.350 -0.001 0.000 0.283 249 T C -0.470 174.344 174.700 0.189 0.000 0.992 249 T CA -0.373 61.832 62.100 0.175 0.000 0.954 249 T CB 1.446 70.409 68.868 0.159 0.000 0.934 249 T HN 0.408 nan 8.240 nan 0.000 0.440 250 V N 3.808 123.801 119.914 0.132 0.000 2.407 250 V HA 0.667 4.786 4.120 -0.001 0.000 0.278 250 V C 0.951 177.101 176.094 0.093 0.000 1.037 250 V CA -0.273 62.086 62.300 0.098 0.000 0.900 250 V CB 1.192 33.044 31.823 0.048 0.000 0.983 250 V HN 1.015 nan 8.190 nan 0.000 0.459 251 G N 3.404 112.239 108.800 0.058 0.000 3.198 251 G HA2 0.083 4.042 3.960 -0.001 0.000 0.203 251 G HA3 0.083 4.042 3.960 -0.001 0.000 0.203 251 G C 0.807 175.694 174.900 -0.020 0.000 1.950 251 G CA 0.329 45.462 45.100 0.054 0.000 0.798 251 G HN 0.694 nan 8.290 nan 0.000 0.720 252 N N 0.907 119.525 118.700 -0.136 0.000 2.521 252 N HA 0.039 4.779 4.740 -0.001 0.000 0.188 252 N C 1.249 176.286 175.510 -0.788 0.000 1.146 252 N CA 0.849 53.553 53.050 -0.576 0.000 0.893 252 N CB 0.166 38.425 38.487 -0.380 0.000 0.975 252 N HN 0.422 nan 8.380 nan 0.000 0.451 253 E N 0.603 120.582 120.200 -0.368 0.000 2.274 253 E HA 0.041 4.390 4.350 -0.001 0.000 0.194 253 E C 1.727 178.160 176.600 -0.277 0.000 0.996 253 E CA 0.535 56.764 56.400 -0.286 0.000 0.840 253 E CB -0.012 29.592 29.700 -0.160 0.000 0.772 253 E HN 0.420 nan 8.360 nan 0.000 0.491 254 R N -0.119 120.226 120.500 -0.259 0.000 2.091 254 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 254 R C 1.810 177.923 176.300 -0.312 0.000 1.136 254 R CA 1.779 57.779 56.100 -0.167 0.000 0.959 254 R CB -0.355 29.954 30.300 0.014 0.000 0.856 254 R HN 0.376 nan 8.270 nan 0.000 0.437 255 F N -1.593 118.134 119.950 -0.372 0.000 2.717 255 F HA 0.372 4.899 4.527 -0.000 0.000 0.297 255 F C 1.803 177.602 175.800 -0.002 0.000 1.113 255 F CA -0.527 57.249 58.000 -0.374 0.000 1.319 255 F CB -0.088 38.616 39.000 -0.494 0.000 1.097 255 F HN -0.325 nan 8.300 nan 0.000 0.595 256 R N 0.141 120.491 120.500 -0.249 0.000 2.115 256 R HA -0.076 4.263 4.340 -0.001 0.000 0.226 256 R C 2.355 178.794 176.300 0.231 0.000 1.100 256 R CA 1.261 57.442 56.100 0.135 0.000 0.980 256 R CB -0.893 29.425 30.300 0.030 0.000 0.875 256 R HN 0.573 nan 8.270 nan 0.000 0.445 257 C N 1.652 120.997 119.300 0.074 0.000 2.455 257 C HA 0.001 4.460 4.460 -0.001 0.000 0.281 257 C C -0.534 174.467 174.990 0.018 0.000 1.237 257 C CA 0.746 59.861 59.018 0.160 0.000 1.726 257 C CB -0.966 26.796 27.740 0.035 0.000 2.068 257 C HN 0.289 nan 8.230 nan 0.000 0.466 258 P HA -0.062 nan 4.420 nan 0.000 0.226 258 P C 1.146 178.311 177.300 -0.226 0.000 1.153 258 P CA 1.593 64.404 63.100 -0.482 0.000 0.777 258 P CB -0.336 30.778 31.700 -0.977 0.000 0.794 259 E N 1.325 121.440 120.200 -0.143 0.000 2.209 259 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 259 E C 1.994 178.305 176.600 -0.482 0.000 0.993 259 E CA 1.374 57.612 56.400 -0.269 0.000 0.819 259 E CB -1.170 28.211 29.700 -0.531 0.000 0.745 259 E HN 0.132 nan 8.360 nan 0.000 0.477 260 A N 0.108 122.674 122.820 -0.423 0.000 2.032 260 A HA -0.213 4.106 4.320 -0.001 0.000 0.221 260 A C 2.182 179.526 177.584 -0.401 0.000 1.165 260 A CA 1.750 53.489 52.037 -0.497 0.000 0.645 260 A CB -0.567 18.204 19.000 -0.382 0.000 0.807 260 A HN 0.387 nan 8.150 nan 0.000 0.453 261 M N -2.109 117.275 119.600 -0.360 0.000 2.229 261 M HA -0.059 4.420 4.480 -0.001 0.000 0.264 261 M C 1.542 177.528 176.300 -0.524 0.000 1.063 261 M CA 1.444 56.477 55.300 -0.445 0.000 1.114 261 M CB -0.253 32.001 32.600 -0.577 0.000 1.387 261 M HN 0.499 nan 8.290 nan 0.000 0.420 262 F N -0.388 119.406 119.950 -0.260 0.000 2.473 262 F HA 0.047 4.574 4.527 -0.000 0.000 0.294 262 F C 0.926 176.596 175.800 -0.217 0.000 1.103 262 F CA 0.508 58.395 58.000 -0.188 0.000 1.442 262 F CB 0.219 39.024 39.000 -0.325 0.000 1.097 262 F HN 0.061 nan 8.300 nan 0.000 0.547 263 Q N 0.660 120.263 119.800 -0.327 0.000 2.907 263 Q HA 0.203 4.542 4.340 -0.001 0.000 0.262 263 Q C -2.156 173.585 176.000 -0.433 0.000 0.997 263 Q CA -1.588 53.950 55.803 -0.441 0.000 0.797 263 Q CB 1.041 29.270 28.738 -0.850 0.000 1.228 263 Q HN 0.050 nan 8.270 nan 0.000 0.466 264 P HA -0.210 nan 4.420 nan 0.000 0.226 264 P C 1.376 178.617 177.300 -0.098 0.000 1.146 264 P CA 1.312 64.304 63.100 -0.180 0.000 0.773 264 P CB 0.202 31.819 31.700 -0.138 0.000 0.772 265 S N -1.979 113.701 115.700 -0.033 0.000 2.447 265 S HA -0.119 4.351 4.470 -0.001 0.000 0.233 265 S C 1.846 176.540 174.600 0.156 0.000 1.006 265 S CA 0.591 58.827 58.200 0.061 0.000 0.957 265 S CB -1.768 61.490 63.200 0.096 0.000 0.773 265 S HN 0.152 nan 8.310 nan 0.000 0.507 266 F N 1.317 121.161 119.950 -0.177 0.000 2.250 266 F HA 0.091 4.617 4.527 -0.002 0.000 0.301 266 F C 1.576 177.173 175.800 -0.338 0.000 1.077 266 F CA 0.563 58.416 58.000 -0.245 0.000 1.348 266 F CB -0.061 38.693 39.000 -0.409 0.000 1.040 266 F HN 0.230 nan 8.300 nan 0.000 0.509 267 L N -0.557 120.590 121.223 -0.126 0.000 2.818 267 L HA 0.333 4.672 4.340 -0.001 0.000 0.243 267 L C 1.433 178.271 176.870 -0.054 0.000 1.185 267 L CA 0.359 55.108 54.840 -0.151 0.000 0.988 267 L CB -0.175 41.766 42.059 -0.197 0.000 1.292 267 L HN 0.284 nan 8.230 nan 0.000 0.519 268 G N 0.497 109.285 108.800 -0.019 0.000 2.162 268 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 268 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 268 G C 0.270 175.161 174.900 -0.016 0.000 0.976 268 G CA 0.186 45.283 45.100 -0.005 0.000 0.655 268 G HN 0.322 nan 8.290 nan 0.000 0.533 269 M N 0.035 119.615 119.600 -0.033 0.000 2.288 269 M HA 0.578 5.057 4.480 -0.001 0.000 0.334 269 M C 1.175 177.457 176.300 -0.032 0.000 1.150 269 M CA 0.682 55.958 55.300 -0.041 0.000 1.118 269 M CB 1.033 33.594 32.600 -0.065 0.000 1.501 269 M HN 0.343 nan 8.290 nan 0.000 0.462 270 E N 1.410 121.591 120.200 -0.031 0.000 2.437 270 E HA 0.269 4.618 4.350 -0.001 0.000 0.195 270 E C 0.117 176.697 176.600 -0.035 0.000 1.029 270 E CA -0.149 56.237 56.400 -0.024 0.000 0.948 270 E CB 0.225 29.916 29.700 -0.016 0.000 1.082 270 E HN 0.628 nan 8.360 nan 0.000 0.456 271 S N 0.132 115.801 115.700 -0.051 0.000 2.632 271 S HA 0.698 5.167 4.470 -0.001 0.000 0.271 271 S C 0.535 175.092 174.600 -0.071 0.000 1.260 271 S CA 0.020 58.182 58.200 -0.065 0.000 1.010 271 S CB 1.362 64.512 63.200 -0.083 0.000 0.965 271 S HN 0.806 nan 8.310 nan 0.000 0.534 272 A N 1.673 124.445 122.820 -0.079 0.000 2.351 272 A HA 0.630 4.949 4.320 -0.001 0.000 0.257 272 A C 0.850 178.360 177.584 -0.125 0.000 1.087 272 A CA -0.160 51.817 52.037 -0.100 0.000 0.798 272 A CB -0.265 18.668 19.000 -0.112 0.000 1.033 272 A HN 0.878 nan 8.150 nan 0.000 0.488 273 G N -0.236 108.493 108.800 -0.118 0.000 2.684 273 G HA2 0.356 4.316 3.960 -0.001 0.000 0.255 273 G HA3 0.356 4.316 3.960 -0.001 0.000 0.255 273 G C 1.058 175.876 174.900 -0.136 0.000 1.219 273 G CA 0.027 45.081 45.100 -0.076 0.000 0.901 273 G HN 1.153 nan 8.290 nan 0.000 0.548 274 I N -1.626 118.848 120.570 -0.160 0.000 2.335 274 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 274 I C 2.361 178.469 176.117 -0.014 0.000 1.129 274 I CA 1.875 63.082 61.300 -0.156 0.000 1.402 274 I CB -0.702 37.120 38.000 -0.297 0.000 1.069 274 I HN 0.636 nan 8.210 nan 0.000 0.424 275 H N 1.474 120.530 119.070 -0.024 0.000 2.357 275 H HA -0.050 4.505 4.556 -0.002 0.000 0.301 275 H C 1.639 177.034 175.328 0.112 0.000 1.082 275 H CA 1.710 57.824 56.048 0.110 0.000 1.342 275 H CB -1.014 28.875 29.762 0.212 0.000 1.389 275 H HN 0.522 nan 8.280 nan 0.000 0.511 276 E N 0.339 120.151 120.200 -0.646 0.000 2.106 276 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 276 E C 2.075 178.631 176.600 -0.072 0.000 0.984 276 E CA 1.496 57.698 56.400 -0.329 0.000 0.806 276 E CB 0.072 29.517 29.700 -0.426 0.000 0.750 276 E HN 0.544 nan 8.360 nan 0.000 0.458 277 T N 0.554 115.043 114.554 -0.108 0.000 2.777 277 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 277 T C 2.138 176.823 174.700 -0.024 0.000 1.040 277 T CA 1.195 63.259 62.100 -0.060 0.000 1.141 277 T CB -0.101 68.717 68.868 -0.083 0.000 0.868 277 T HN 0.035 nan 8.240 nan 0.000 0.444 278 S N 0.658 116.361 115.700 0.005 0.000 2.348 278 S HA -0.104 4.366 4.470 -0.001 0.000 0.221 278 S C 1.749 176.365 174.600 0.027 0.000 1.033 278 S CA 1.150 59.363 58.200 0.022 0.000 1.010 278 S CB -0.592 62.651 63.200 0.071 0.000 0.891 278 S HN 0.626 nan 8.310 nan 0.000 0.442 279 Y N 2.769 123.061 120.300 -0.014 0.000 2.165 279 Y HA -0.199 4.350 4.550 -0.002 0.000 0.286 279 Y C 1.864 177.745 175.900 -0.032 0.000 1.155 279 Y CA 1.725 59.832 58.100 0.010 0.000 1.164 279 Y CB -0.795 37.704 38.460 0.065 0.000 0.978 279 Y HN 0.297 nan 8.280 nan 0.000 0.513 280 N N -0.888 117.788 118.700 -0.040 0.000 2.166 280 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 280 N C 1.957 177.366 175.510 -0.168 0.000 1.019 280 N CA 1.199 54.179 53.050 -0.117 0.000 0.856 280 N CB -0.231 38.247 38.487 -0.014 0.000 0.993 280 N HN 0.235 nan 8.380 nan 0.000 0.426 281 S N 0.821 116.439 115.700 -0.136 0.000 2.355 281 S HA -0.005 4.465 4.470 -0.001 0.000 0.222 281 S C 1.952 176.435 174.600 -0.194 0.000 1.031 281 S CA 0.676 58.793 58.200 -0.139 0.000 0.993 281 S CB -0.114 63.022 63.200 -0.106 0.000 0.859 281 S HN 0.233 nan 8.310 nan 0.000 0.453 282 I N 1.351 121.763 120.570 -0.264 0.000 2.208 282 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 282 I C 2.055 177.975 176.117 -0.328 0.000 1.097 282 I CA 0.972 62.064 61.300 -0.347 0.000 1.363 282 I CB -0.265 37.386 38.000 -0.581 0.000 1.051 282 I HN 0.301 nan 8.210 nan 0.000 0.413 283 M N 0.211 119.577 119.600 -0.390 0.000 2.549 283 M HA -0.123 4.357 4.480 -0.001 0.000 0.260 283 M C 1.752 177.957 176.300 -0.157 0.000 1.076 283 M CA 1.464 56.579 55.300 -0.309 0.000 1.090 283 M CB -0.899 31.440 32.600 -0.435 0.000 1.418 283 M HN 0.189 nan 8.290 nan 0.000 0.486 284 K N -1.102 119.223 120.400 -0.124 0.000 2.444 284 K HA 0.097 4.417 4.320 -0.001 0.000 0.193 284 K C 0.467 177.095 176.600 0.046 0.000 1.024 284 K CA -0.119 56.152 56.287 -0.027 0.000 1.077 284 K CB 0.276 32.766 32.500 -0.016 0.000 0.833 284 K HN 0.234 nan 8.250 nan 0.000 0.517 285 C N 1.666 120.952 119.300 -0.023 0.000 2.382 285 C HA 0.162 4.622 4.460 -0.001 0.000 0.363 285 C C 0.430 175.408 174.990 -0.022 0.000 1.213 285 C CA -1.384 57.645 59.018 0.019 0.000 2.363 285 C CB 0.783 28.484 27.740 -0.065 0.000 2.397 285 C HN 0.428 nan 8.230 nan 0.000 0.573 286 D N 0.999 121.378 120.400 -0.036 0.000 2.531 286 D HA -0.066 4.573 4.640 -0.001 0.000 0.239 286 D C 1.020 177.277 176.300 -0.071 0.000 1.144 286 D CA 0.170 54.127 54.000 -0.072 0.000 0.869 286 D CB 0.312 41.041 40.800 -0.118 0.000 1.160 286 D HN 0.581 nan 8.370 nan 0.000 0.484 287 I N 2.902 123.445 120.570 -0.045 0.000 2.300 287 I HA -0.324 3.845 4.170 -0.001 0.000 0.252 287 I C 0.849 176.957 176.117 -0.014 0.000 1.119 287 I CA 1.476 62.765 61.300 -0.019 0.000 1.384 287 I CB 0.127 38.124 38.000 -0.004 0.000 1.062 287 I HN 0.372 nan 8.210 nan 0.000 0.426 288 D N 0.675 121.053 120.400 -0.037 0.000 2.310 288 D HA -0.103 4.537 4.640 -0.001 0.000 0.212 288 D C 1.794 178.074 176.300 -0.033 0.000 0.965 288 D CA 1.508 55.490 54.000 -0.029 0.000 0.879 288 D CB -0.046 40.728 40.800 -0.044 0.000 0.921 288 D HN 0.709 nan 8.370 nan 0.000 0.510 289 I N -3.185 117.338 120.570 -0.079 0.000 4.139 289 I HA 0.225 4.394 4.170 -0.001 0.000 0.335 289 I C 1.684 177.807 176.117 0.010 0.000 1.327 289 I CA -0.302 60.969 61.300 -0.049 0.000 1.112 289 I CB 0.340 38.182 38.000 -0.263 0.000 1.058 289 I HN -0.310 nan 8.210 nan 0.000 0.396 290 R N 1.899 122.394 120.500 -0.009 0.000 2.127 290 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 290 R C 2.180 178.550 176.300 0.117 0.000 1.134 290 R CA 1.605 57.688 56.100 -0.028 0.000 0.975 290 R CB -0.335 29.957 30.300 -0.013 0.000 0.865 290 R HN 0.424 nan 8.270 nan 0.000 0.447 291 K N 0.892 121.402 120.400 0.183 0.000 2.032 291 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 291 K C 1.274 177.992 176.600 0.196 0.000 1.048 291 K CA 1.896 58.322 56.287 0.232 0.000 0.927 291 K CB 0.017 32.604 32.500 0.146 0.000 0.712 291 K HN 0.042 nan 8.250 nan 0.000 0.441 292 D N 0.885 121.372 120.400 0.144 0.000 2.117 292 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 292 D C 1.994 178.360 176.300 0.110 0.000 0.987 292 D CA 0.977 55.055 54.000 0.131 0.000 0.829 292 D CB -0.115 40.782 40.800 0.161 0.000 0.961 292 D HN 0.245 nan 8.370 nan 0.000 0.460 293 L N -0.436 120.826 121.223 0.065 0.000 2.056 293 L HA -0.189 4.151 4.340 -0.001 0.000 0.207 293 L C 2.419 179.301 176.870 0.021 0.000 1.078 293 L CA 0.931 55.767 54.840 -0.008 0.000 0.749 293 L CB -0.520 41.461 42.059 -0.130 0.000 0.901 293 L HN 0.049 nan 8.230 nan 0.000 0.433 294 Y N 0.151 120.484 120.300 0.055 0.000 2.256 294 Y HA -0.198 4.352 4.550 -0.001 0.000 0.288 294 Y C 2.512 178.448 175.900 0.059 0.000 1.155 294 Y CA 1.115 59.252 58.100 0.063 0.000 1.203 294 Y CB -0.543 37.957 38.460 0.067 0.000 0.980 294 Y HN 0.130 nan 8.280 nan 0.000 0.530 295 A N -0.908 122.042 122.820 0.216 0.000 2.251 295 A HA 0.070 4.390 4.320 -0.001 0.000 0.209 295 A C 0.666 178.311 177.584 0.102 0.000 1.187 295 A CA 0.350 52.470 52.037 0.137 0.000 0.823 295 A CB -0.211 18.856 19.000 0.112 0.000 0.846 295 A HN 0.358 nan 8.150 nan 0.000 0.486 296 N N 0.561 119.319 118.700 0.096 0.000 2.672 296 N HA 0.091 4.831 4.740 -0.001 0.000 0.295 296 N C -1.227 174.318 175.510 0.058 0.000 1.924 296 N CA 0.020 53.111 53.050 0.068 0.000 0.851 296 N CB 1.085 39.606 38.487 0.057 0.000 1.281 296 N HN 0.010 nan 8.380 nan 0.000 0.494 297 T N 0.960 115.557 114.554 0.071 0.000 2.747 297 T HA 0.275 4.624 4.350 -0.001 0.000 0.301 297 T C 0.495 175.228 174.700 0.055 0.000 0.952 297 T CA -0.175 61.962 62.100 0.062 0.000 0.983 297 T CB 1.299 70.220 68.868 0.089 0.000 0.930 297 T HN -0.112 nan 8.240 nan 0.000 0.494 298 V N 5.852 125.788 119.914 0.037 0.000 2.394 298 V HA 0.410 4.529 4.120 -0.001 0.000 0.282 298 V C 0.184 176.295 176.094 0.028 0.000 1.031 298 V CA -0.900 61.419 62.300 0.032 0.000 0.881 298 V CB 1.273 33.108 31.823 0.020 0.000 0.982 298 V HN 0.729 nan 8.190 nan 0.000 0.451 299 L N 4.992 126.235 121.223 0.034 0.000 2.289 299 L HA 0.711 5.051 4.340 -0.001 0.000 0.285 299 L C 0.284 177.165 176.870 0.017 0.000 1.049 299 L CA 0.064 54.922 54.840 0.030 0.000 0.804 299 L CB 1.656 43.742 42.059 0.045 0.000 1.195 299 L HN 0.853 nan 8.230 nan 0.000 0.428 300 S N 1.158 116.864 115.700 0.009 0.000 2.588 300 S HA 0.949 5.418 4.470 -0.001 0.000 0.275 300 S C -0.377 174.217 174.600 -0.010 0.000 1.130 300 S CA -0.194 58.005 58.200 -0.001 0.000 0.855 300 S CB 2.260 65.460 63.200 0.000 0.000 1.116 300 S HN 1.222 nan 8.310 nan 0.000 0.472 301 G N 0.111 108.892 108.800 -0.031 0.000 2.650 301 G HA2 0.339 4.298 3.960 -0.001 0.000 0.686 301 G HA3 0.339 4.298 3.960 -0.001 0.000 0.686 301 G C 0.662 175.516 174.900 -0.076 0.000 1.205 301 G CA -0.117 44.956 45.100 -0.044 0.000 0.781 301 G HN 1.738 nan 8.290 nan 0.000 0.648 302 G N -0.645 108.093 108.800 -0.102 0.000 2.450 302 G HA2 0.011 3.970 3.960 -0.001 0.000 0.220 302 G HA3 0.011 3.970 3.960 -0.001 0.000 0.220 302 G C 1.680 176.506 174.900 -0.123 0.000 1.130 302 G CA 2.234 47.252 45.100 -0.136 0.000 0.760 302 G HN 1.338 nan 8.290 nan 0.000 0.557 303 T N 0.612 115.136 114.554 -0.050 0.000 3.160 303 T HA 0.016 4.366 4.350 -0.001 0.000 0.257 303 T C 2.324 177.099 174.700 0.124 0.000 1.147 303 T CA 1.464 63.587 62.100 0.038 0.000 1.064 303 T CB -0.163 68.750 68.868 0.076 0.000 0.949 303 T HN 0.547 nan 8.240 nan 0.000 0.526 304 T N -1.123 113.457 114.554 0.043 0.000 3.122 304 T HA 0.226 4.575 4.350 -0.001 0.000 0.250 304 T C 1.576 176.315 174.700 0.066 0.000 1.067 304 T CA -0.239 61.916 62.100 0.091 0.000 0.966 304 T CB -0.191 68.704 68.868 0.045 0.000 1.002 304 T HN 0.069 nan 8.240 nan 0.000 0.542 305 M N 0.904 120.467 119.600 -0.061 0.000 2.659 305 M HA 0.243 4.722 4.480 -0.001 0.000 0.243 305 M C -0.441 175.798 176.300 -0.102 0.000 1.111 305 M CA -0.099 55.132 55.300 -0.115 0.000 1.070 305 M CB -1.131 31.349 32.600 -0.202 0.000 1.525 305 M HN 0.336 nan 8.290 nan 0.000 0.517 306 Y N 1.607 121.940 120.300 0.055 0.000 2.526 306 Y HA 0.097 4.646 4.550 -0.002 0.000 0.330 306 Y C -1.708 174.261 175.900 0.115 0.000 1.156 306 Y CA -1.927 56.230 58.100 0.094 0.000 1.419 306 Y CB -0.666 37.864 38.460 0.116 0.000 1.250 306 Y HN 0.100 nan 8.280 nan 0.000 0.540 307 P HA 0.068 nan 4.420 nan 0.000 0.266 307 P C 0.800 178.240 177.300 0.233 0.000 1.195 307 P CA 1.278 64.494 63.100 0.193 0.000 0.768 307 P CB 0.693 32.488 31.700 0.159 0.000 0.838 308 G N 2.305 111.199 108.800 0.156 0.000 2.199 308 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.254 308 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.254 308 G C 0.895 175.880 174.900 0.142 0.000 0.982 308 G CA 0.261 45.443 45.100 0.137 0.000 0.632 308 G HN 0.567 nan 8.290 nan 0.000 0.529 309 I N 0.773 121.461 120.570 0.196 0.000 2.315 309 I HA 0.129 4.298 4.170 -0.001 0.000 0.248 309 I C 2.835 179.069 176.117 0.194 0.000 1.117 309 I CA 2.108 63.553 61.300 0.241 0.000 1.404 309 I CB -0.178 37.992 38.000 0.282 0.000 1.071 309 I HN 0.343 nan 8.210 nan 0.000 0.419 310 A N 0.019 122.921 122.820 0.136 0.000 1.930 310 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 310 A C 1.950 179.583 177.584 0.082 0.000 1.175 310 A CA 1.827 53.929 52.037 0.108 0.000 0.627 310 A CB -0.601 18.449 19.000 0.083 0.000 0.815 310 A HN 0.415 nan 8.150 nan 0.000 0.443 311 D N -0.706 119.729 120.400 0.058 0.000 2.144 311 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 311 D C 2.126 178.423 176.300 -0.005 0.000 0.978 311 D CA 1.335 55.349 54.000 0.024 0.000 0.833 311 D CB -0.168 40.639 40.800 0.011 0.000 0.961 311 D HN 0.366 nan 8.370 nan 0.000 0.470 312 R N 0.157 120.641 120.500 -0.027 0.000 2.073 312 R HA 0.010 4.350 4.340 -0.001 0.000 0.229 312 R C 2.104 178.361 176.300 -0.072 0.000 1.120 312 R CA 0.905 56.911 56.100 -0.157 0.000 0.967 312 R CB -0.369 29.704 30.300 -0.377 0.000 0.862 312 R HN 0.028 nan 8.270 nan 0.000 0.436 313 M N 0.328 119.996 119.600 0.114 0.000 2.117 313 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 313 M C 2.160 178.539 176.300 0.131 0.000 1.065 313 M CA 1.776 57.203 55.300 0.212 0.000 1.114 313 M CB -0.801 31.937 32.600 0.230 0.000 1.361 313 M HN 0.258 nan 8.290 nan 0.000 0.408 314 Q N 0.929 120.781 119.800 0.086 0.000 2.050 314 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 314 Q C 1.964 177.988 176.000 0.040 0.000 0.980 314 Q CA 2.334 58.178 55.803 0.067 0.000 0.840 314 Q CB -0.281 28.485 28.738 0.047 0.000 0.898 314 Q HN 0.470 nan 8.270 nan 0.000 0.424 315 K N -0.473 119.929 120.400 0.003 0.000 2.032 315 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 315 K C 1.845 178.432 176.600 -0.021 0.000 1.048 315 K CA 1.627 57.899 56.287 -0.025 0.000 0.927 315 K CB -0.091 32.370 32.500 -0.065 0.000 0.712 315 K HN 0.188 nan 8.250 nan 0.000 0.441 316 E N 0.817 121.004 120.200 -0.021 0.000 2.072 316 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 316 E C 2.142 178.810 176.600 0.113 0.000 0.985 316 E CA 1.184 57.592 56.400 0.014 0.000 0.801 316 E CB -0.150 29.521 29.700 -0.049 0.000 0.750 316 E HN 0.478 nan 8.360 nan 0.000 0.452 317 I N 0.943 121.602 120.570 0.150 0.000 2.353 317 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 317 I C 2.234 178.406 176.117 0.092 0.000 1.119 317 I CA 0.996 62.404 61.300 0.181 0.000 1.417 317 I CB -0.403 37.744 38.000 0.244 0.000 1.078 317 I HN 0.030 nan 8.210 nan 0.000 0.421 318 T N 0.961 115.541 114.554 0.044 0.000 2.759 318 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 318 T C 2.002 176.682 174.700 -0.032 0.000 1.042 318 T CA 1.513 63.606 62.100 -0.012 0.000 1.140 318 T CB -0.204 68.657 68.868 -0.011 0.000 0.864 318 T HN 0.489 nan 8.240 nan 0.000 0.455 319 A N 0.497 123.303 122.820 -0.023 0.000 2.066 319 A HA 0.153 4.473 4.320 -0.001 0.000 0.218 319 A C 2.142 179.677 177.584 -0.081 0.000 1.157 319 A CA 0.899 52.911 52.037 -0.041 0.000 0.670 319 A CB -0.481 18.502 19.000 -0.029 0.000 0.804 319 A HN 0.488 nan 8.150 nan 0.000 0.453 320 L N -1.203 119.947 121.223 -0.121 0.000 2.249 320 L HA 0.212 4.551 4.340 -0.001 0.000 0.207 320 L C 1.513 178.235 176.870 -0.247 0.000 1.090 320 L CA 0.341 54.983 54.840 -0.330 0.000 0.802 320 L CB -0.276 41.410 42.059 -0.623 0.000 0.947 320 L HN 0.343 nan 8.230 nan 0.000 0.453 321 A N 0.137 122.921 122.820 -0.059 0.000 2.286 321 A HA 0.544 4.863 4.320 -0.001 0.000 0.286 321 A C -2.264 175.273 177.584 -0.078 0.000 1.097 321 A CA -1.333 50.697 52.037 -0.012 0.000 0.821 321 A CB -0.312 18.476 19.000 -0.352 0.000 1.076 321 A HN -0.090 nan 8.150 nan 0.000 0.490 322 P HA 0.052 nan 4.420 nan 0.000 0.266 322 P C 0.889 178.139 177.300 -0.084 0.000 1.195 322 P CA 0.368 63.439 63.100 -0.048 0.000 0.768 322 P CB 0.606 32.294 31.700 -0.019 0.000 0.838 323 S N 0.606 116.274 115.700 -0.053 0.000 2.465 323 S HA -0.185 4.284 4.470 -0.001 0.000 0.241 323 S C 1.669 176.240 174.600 -0.049 0.000 1.000 323 S CA 1.611 59.782 58.200 -0.049 0.000 0.964 323 S CB -1.485 61.697 63.200 -0.031 0.000 0.763 323 S HN 0.665 nan 8.310 nan 0.000 0.512 324 T N -0.084 114.441 114.554 -0.048 0.000 2.851 324 T HA 0.151 4.500 4.350 -0.001 0.000 0.262 324 T C 0.984 175.651 174.700 -0.054 0.000 1.043 324 T CA 0.213 62.291 62.100 -0.037 0.000 1.140 324 T CB -0.527 68.329 68.868 -0.019 0.000 0.872 324 T HN 0.195 nan 8.240 nan 0.000 0.446 325 M N 2.602 122.136 119.600 -0.109 0.000 2.252 325 M HA 0.228 4.707 4.480 -0.001 0.000 0.348 325 M C 0.190 176.418 176.300 -0.120 0.000 1.334 325 M CA 0.069 55.273 55.300 -0.160 0.000 1.071 325 M CB 0.219 32.545 32.600 -0.457 0.000 1.763 325 M HN 0.356 nan 8.290 nan 0.000 0.452 326 K N 4.281 124.654 120.400 -0.044 0.000 2.276 326 K HA 0.339 4.658 4.320 -0.001 0.000 0.285 326 K C -1.009 175.604 176.600 0.022 0.000 1.062 326 K CA -0.494 55.789 56.287 -0.006 0.000 0.918 326 K CB 0.625 33.139 32.500 0.024 0.000 1.055 326 K HN 0.467 nan 8.250 nan 0.000 0.477 327 I N 4.731 125.313 120.570 0.019 0.000 2.336 327 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 327 I C -0.138 176.027 176.117 0.079 0.000 0.991 327 I CA -0.530 60.814 61.300 0.073 0.000 1.227 327 I CB 1.184 39.217 38.000 0.055 0.000 1.366 327 I HN 0.566 nan 8.210 nan 0.000 0.466 328 K N 6.671 127.134 120.400 0.104 0.000 2.578 328 K HA 0.498 4.818 4.320 -0.001 0.000 0.250 328 K C -1.211 175.442 176.600 0.089 0.000 0.955 328 K CA -0.713 55.623 56.287 0.083 0.000 0.825 328 K CB 2.866 35.410 32.500 0.073 0.000 1.151 328 K HN 0.311 nan 8.250 nan 0.000 0.432 329 I N 4.478 125.096 120.570 0.080 0.000 2.321 329 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 329 I C 0.112 176.268 176.117 0.065 0.000 0.998 329 I CA -1.023 60.325 61.300 0.081 0.000 1.227 329 I CB 0.856 38.909 38.000 0.089 0.000 1.368 329 I HN 0.460 nan 8.210 nan 0.000 0.466 330 I N 5.728 126.333 120.570 0.059 0.000 2.328 330 I HA 0.438 4.607 4.170 -0.001 0.000 0.287 330 I C 0.421 176.566 176.117 0.047 0.000 1.012 330 I CA 0.055 61.384 61.300 0.049 0.000 1.195 330 I CB 1.527 39.553 38.000 0.044 0.000 1.350 330 I HN 0.670 nan 8.210 nan 0.000 0.464 331 A N 8.247 131.094 122.820 0.046 0.000 2.842 331 A HA 0.687 5.007 4.320 -0.001 0.000 0.339 331 A C -2.515 175.090 177.584 0.035 0.000 1.177 331 A CA -1.326 50.736 52.037 0.043 0.000 0.797 331 A CB -0.407 18.625 19.000 0.053 0.000 1.094 331 A HN 0.383 nan 8.150 nan 0.000 0.474 332 P HA 0.204 nan 4.420 nan 0.000 0.268 332 P C -2.125 175.188 177.300 0.023 0.000 1.205 332 P CA -1.081 62.036 63.100 0.030 0.000 0.771 332 P CB 0.555 32.275 31.700 0.034 0.000 0.858 333 P HA -0.159 nan 4.420 nan 0.000 0.218 333 P C 1.018 178.324 177.300 0.010 0.000 1.148 333 P CA 1.386 64.496 63.100 0.017 0.000 0.822 333 P CB -0.078 31.636 31.700 0.024 0.000 0.784 334 E N 0.982 121.201 120.200 0.031 0.000 2.403 334 E HA -0.076 4.273 4.350 -0.001 0.000 0.187 334 E C 1.361 177.969 176.600 0.013 0.000 1.073 334 E CA -0.022 56.407 56.400 0.049 0.000 0.888 334 E CB -0.618 29.147 29.700 0.109 0.000 1.035 334 E HN 0.351 nan 8.360 nan 0.000 0.471 335 R N 1.120 121.609 120.500 -0.019 0.000 2.303 335 R HA -0.081 4.259 4.340 -0.001 0.000 0.225 335 R C 1.856 178.096 176.300 -0.101 0.000 1.114 335 R CA 1.186 57.267 56.100 -0.031 0.000 1.007 335 R CB -0.482 29.808 30.300 -0.018 0.000 0.861 335 R HN 0.013 nan 8.270 nan 0.000 0.471 336 K N 0.143 120.398 120.400 -0.242 0.000 2.283 336 K HA -0.103 4.216 4.320 -0.001 0.000 0.202 336 K C 0.239 176.543 176.600 -0.494 0.000 1.048 336 K CA 1.006 57.033 56.287 -0.432 0.000 0.948 336 K CB 0.173 32.266 32.500 -0.678 0.000 0.742 336 K HN 0.267 nan 8.250 nan 0.000 0.458 337 Y N -0.790 119.537 120.300 0.045 0.000 2.612 337 Y HA 0.287 4.835 4.550 -0.003 0.000 0.250 337 Y C 1.649 177.638 175.900 0.148 0.000 1.175 337 Y CA -0.573 57.586 58.100 0.098 0.000 1.205 337 Y CB 0.290 38.798 38.460 0.080 0.000 1.201 337 Y HN -0.054 nan 8.280 nan 0.000 0.532 338 S N -0.054 115.749 115.700 0.170 0.000 2.365 338 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 338 S C 2.212 176.879 174.600 0.112 0.000 1.039 338 S CA 1.862 60.136 58.200 0.123 0.000 1.033 338 S CB -0.443 62.790 63.200 0.055 0.000 0.887 338 S HN 0.284 nan 8.310 nan 0.000 0.447 339 V N -0.193 119.786 119.914 0.109 0.000 2.295 339 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 339 V C 1.828 177.966 176.094 0.073 0.000 1.049 339 V CA 1.915 64.254 62.300 0.065 0.000 1.024 339 V CB -0.689 31.175 31.823 0.070 0.000 0.648 339 V HN 0.699 nan 8.190 nan 0.000 0.447 340 W N 0.482 121.814 121.300 0.053 0.000 2.355 340 W HA -0.169 4.490 4.660 -0.002 0.000 0.309 340 W C 2.240 178.773 176.519 0.023 0.000 1.206 340 W CA 1.847 59.215 57.345 0.039 0.000 1.284 340 W CB -0.214 29.278 29.460 0.053 0.000 1.145 340 W HN 0.179 nan 8.180 nan 0.000 0.502 341 I N 0.515 121.243 120.570 0.262 0.000 2.208 341 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 341 I C 2.673 178.726 176.117 -0.107 0.000 1.097 341 I CA 1.630 63.007 61.300 0.127 0.000 1.363 341 I CB -1.311 36.827 38.000 0.229 0.000 1.051 341 I HN 0.178 nan 8.210 nan 0.000 0.413 342 G N 0.480 109.239 108.800 -0.068 0.000 2.440 342 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 342 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 342 G C 1.722 176.503 174.900 -0.199 0.000 1.154 342 G CA 0.900 45.952 45.100 -0.081 0.000 0.767 342 G HN 0.510 nan 8.290 nan 0.000 0.552 343 G N 0.197 108.806 108.800 -0.318 0.000 2.408 343 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 343 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 343 G C 2.079 176.657 174.900 -0.536 0.000 1.150 343 G CA 1.538 46.384 45.100 -0.423 0.000 0.776 343 G HN 0.509 nan 8.290 nan 0.000 0.542 344 S N 0.098 115.372 115.700 -0.711 0.000 2.368 344 S HA -0.050 4.419 4.470 -0.001 0.000 0.225 344 S C 2.404 176.810 174.600 -0.324 0.000 1.030 344 S CA 1.084 58.923 58.200 -0.603 0.000 0.999 344 S CB -0.258 62.506 63.200 -0.727 0.000 0.844 344 S HN 0.372 nan 8.310 nan 0.000 0.459 345 I N 0.909 121.319 120.570 -0.267 0.000 2.163 345 I HA -0.122 4.047 4.170 -0.001 0.000 0.240 345 I C 2.360 178.306 176.117 -0.285 0.000 1.081 345 I CA 0.867 62.048 61.300 -0.198 0.000 1.353 345 I CB -0.418 37.500 38.000 -0.137 0.000 1.054 345 I HN 0.321 nan 8.210 nan 0.000 0.407 346 L N 1.484 122.483 121.223 -0.373 0.000 2.012 346 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 346 L C 2.456 178.751 176.870 -0.957 0.000 1.073 346 L CA 2.304 56.792 54.840 -0.587 0.000 0.748 346 L CB -0.807 40.896 42.059 -0.593 0.000 0.891 346 L HN 0.209 nan 8.230 nan 0.000 0.431 347 A N -2.128 120.167 122.820 -0.876 0.000 2.172 347 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 347 A C 2.278 179.728 177.584 -0.223 0.000 1.154 347 A CA 1.476 53.063 52.037 -0.749 0.000 0.701 347 A CB -0.574 18.262 19.000 -0.274 0.000 0.789 347 A HN 0.527 nan 8.150 nan 0.000 0.465 348 S N -0.443 115.134 115.700 -0.204 0.000 2.501 348 S HA 0.227 4.697 4.470 -0.001 0.000 0.220 348 S C 0.618 175.196 174.600 -0.036 0.000 0.997 348 S CA -0.247 57.917 58.200 -0.060 0.000 0.919 348 S CB -0.268 62.896 63.200 -0.060 0.000 0.778 348 S HN 0.501 nan 8.310 nan 0.000 0.523 349 L N 2.335 123.504 121.223 -0.090 0.000 2.456 349 L HA 0.102 4.442 4.340 -0.001 0.000 0.272 349 L C 1.720 178.617 176.870 0.045 0.000 1.189 349 L CA -0.371 54.446 54.840 -0.038 0.000 0.846 349 L CB 0.397 42.407 42.059 -0.081 0.000 1.111 349 L HN 0.242 nan 8.230 nan 0.000 0.475 350 S N -0.572 115.147 115.700 0.031 0.000 2.442 350 S HA -0.149 4.321 4.470 -0.001 0.000 0.236 350 S C 1.460 176.092 174.600 0.054 0.000 1.007 350 S CA 1.127 59.357 58.200 0.049 0.000 0.965 350 S CB -0.583 62.632 63.200 0.025 0.000 0.773 350 S HN 0.869 nan 8.310 nan 0.000 0.504 351 T N -2.559 112.017 114.554 0.037 0.000 3.129 351 T HA 0.269 4.618 4.350 -0.001 0.000 0.251 351 T C 0.917 175.632 174.700 0.025 0.000 1.117 351 T CA -0.230 61.882 62.100 0.020 0.000 1.034 351 T CB -0.544 68.319 68.868 -0.007 0.000 0.968 351 T HN 0.322 nan 8.240 nan 0.000 0.526 352 F N 1.445 121.315 119.950 -0.133 0.000 2.743 352 F HA 0.314 4.840 4.527 -0.002 0.000 0.297 352 F C 2.309 177.990 175.800 -0.198 0.000 1.131 352 F CA -0.377 57.463 58.000 -0.266 0.000 1.426 352 F CB -0.103 38.672 39.000 -0.376 0.000 1.116 352 F HN 0.143 nan 8.300 nan 0.000 0.583 353 Q N -0.041 119.787 119.800 0.048 0.000 2.096 353 Q HA -0.254 4.085 4.340 -0.001 0.000 0.208 353 Q C 1.637 177.683 176.000 0.077 0.000 0.993 353 Q CA 1.908 57.816 55.803 0.174 0.000 0.862 353 Q CB -0.051 28.774 28.738 0.146 0.000 0.915 353 Q HN 0.339 nan 8.270 nan 0.000 0.416 354 Q N -1.003 118.759 119.800 -0.064 0.000 2.444 354 Q HA 0.001 4.340 4.340 -0.001 0.000 0.206 354 Q C 1.667 177.570 176.000 -0.161 0.000 0.948 354 Q CA 0.373 56.142 55.803 -0.058 0.000 0.946 354 Q CB 0.234 28.952 28.738 -0.034 0.000 1.027 354 Q HN 0.477 nan 8.270 nan 0.000 0.513 355 M N -1.301 118.008 119.600 -0.486 0.000 2.288 355 M HA -0.032 4.447 4.480 -0.001 0.000 0.266 355 M C 0.362 176.389 176.300 -0.455 0.000 1.072 355 M CA 0.293 55.195 55.300 -0.664 0.000 1.132 355 M CB -0.844 30.877 32.600 -1.465 0.000 1.386 355 M HN 0.114 nan 8.290 nan 0.000 0.432 356 W N 1.383 122.423 121.300 -0.435 0.000 2.209 356 W HA 0.110 4.769 4.660 -0.002 0.000 0.344 356 W C 0.275 176.844 176.519 0.084 0.000 1.285 356 W CA -0.436 56.869 57.345 -0.066 0.000 1.267 356 W CB -0.045 29.397 29.460 -0.030 0.000 1.167 356 W HN -0.005 nan 8.180 nan 0.000 0.574 357 I N 3.577 124.444 120.570 0.495 0.000 2.352 357 I HA 0.066 4.235 4.170 -0.001 0.000 0.290 357 I C 0.727 177.104 176.117 0.434 0.000 1.036 357 I CA -0.339 61.188 61.300 0.378 0.000 1.336 357 I CB 0.214 38.463 38.000 0.416 0.000 1.407 357 I HN 0.379 nan 8.210 nan 0.000 0.497 358 S N 5.127 120.971 115.700 0.240 0.000 2.669 358 S HA 0.269 4.738 4.470 -0.001 0.000 0.270 358 S C 0.928 175.540 174.600 0.019 0.000 1.225 358 S CA -0.748 57.560 58.200 0.179 0.000 0.991 358 S CB 1.864 65.122 63.200 0.097 0.000 0.987 358 S HN 0.591 nan 8.310 nan 0.000 0.552 359 K N 0.618 121.056 120.400 0.063 0.000 2.103 359 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 359 K C 2.203 178.736 176.600 -0.111 0.000 1.048 359 K CA 1.917 58.162 56.287 -0.069 0.000 0.930 359 K CB -0.674 31.875 32.500 0.083 0.000 0.716 359 K HN 0.809 nan 8.250 nan 0.000 0.444 360 Q N 0.163 119.933 119.800 -0.051 0.000 2.079 360 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 360 Q C 1.681 177.635 176.000 -0.076 0.000 0.974 360 Q CA 1.631 57.406 55.803 -0.046 0.000 0.840 360 Q CB -0.004 28.722 28.738 -0.020 0.000 0.898 360 Q HN 0.465 nan 8.270 nan 0.000 0.430 361 E N -0.560 119.594 120.200 -0.077 0.000 2.072 361 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 361 E C 1.755 178.263 176.600 -0.154 0.000 0.985 361 E CA 1.173 57.525 56.400 -0.081 0.000 0.801 361 E CB -0.210 29.475 29.700 -0.024 0.000 0.750 361 E HN 0.415 nan 8.360 nan 0.000 0.452 362 Y N 2.143 122.200 120.300 -0.405 0.000 2.181 362 Y HA -0.223 4.327 4.550 -0.001 0.000 0.288 362 Y C 1.695 177.414 175.900 -0.301 0.000 1.146 362 Y CA 1.706 59.502 58.100 -0.507 0.000 1.164 362 Y CB -0.008 37.727 38.460 -1.208 0.000 0.982 362 Y HN -0.049 nan 8.280 nan 0.000 0.515 363 D N 0.001 120.272 120.400 -0.215 0.000 2.218 363 D HA -0.166 4.474 4.640 -0.001 0.000 0.204 363 D C 1.969 178.153 176.300 -0.193 0.000 0.976 363 D CA 1.433 55.333 54.000 -0.167 0.000 0.853 363 D CB -0.137 40.628 40.800 -0.060 0.000 0.939 363 D HN 0.629 nan 8.370 nan 0.000 0.481 364 E N -0.351 119.742 120.200 -0.179 0.000 2.086 364 E HA -0.006 4.344 4.350 -0.001 0.000 0.190 364 E C 1.316 177.821 176.600 -0.159 0.000 0.975 364 E CA 0.657 56.975 56.400 -0.137 0.000 0.813 364 E CB 0.353 29.997 29.700 -0.093 0.000 0.768 364 E HN 0.002 nan 8.360 nan 0.000 0.457 365 S N -0.727 114.851 115.700 -0.204 0.000 2.524 365 S HA 0.344 4.813 4.470 -0.001 0.000 0.222 365 S C 0.466 174.909 174.600 -0.262 0.000 1.040 365 S CA 0.201 58.292 58.200 -0.181 0.000 0.915 365 S CB 1.347 64.475 63.200 -0.120 0.000 0.831 365 S HN 0.562 nan 8.310 nan 0.000 0.492 366 G N 2.184 110.687 108.800 -0.494 0.000 2.660 366 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.215 366 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.215 366 G C -2.575 172.031 174.900 -0.491 0.000 1.345 366 G CA -0.365 44.316 45.100 -0.697 0.000 0.877 366 G HN 0.087 nan 8.290 nan 0.000 0.549 367 P HA -0.078 nan 4.420 nan 0.000 0.219 367 P C 2.067 179.354 177.300 -0.023 0.000 1.146 367 P CA 2.462 65.629 63.100 0.111 0.000 0.808 367 P CB -0.312 31.483 31.700 0.158 0.000 0.779 368 S N -0.907 114.769 115.700 -0.039 0.000 2.500 368 S HA -0.146 4.324 4.470 -0.001 0.000 0.239 368 S C 1.843 176.402 174.600 -0.068 0.000 0.989 368 S CA 0.548 58.749 58.200 0.003 0.000 0.951 368 S CB -1.553 61.712 63.200 0.108 0.000 0.759 368 S HN 0.009 nan 8.310 nan 0.000 0.523 369 I N 1.592 122.121 120.570 -0.069 0.000 2.423 369 I HA -0.093 4.076 4.170 -0.001 0.000 0.254 369 I C 2.279 178.369 176.117 -0.044 0.000 1.151 369 I CA 0.716 61.996 61.300 -0.033 0.000 1.421 369 I CB -0.474 37.518 38.000 -0.014 0.000 1.079 369 I HN 0.266 nan 8.210 nan 0.000 0.431 370 V N 1.058 120.887 119.914 -0.141 0.000 2.469 370 V HA -0.302 3.818 4.120 -0.001 0.000 0.251 370 V C 2.345 178.354 176.094 -0.142 0.000 1.064 370 V CA 2.186 64.392 62.300 -0.156 0.000 1.066 370 V CB -0.941 30.765 31.823 -0.194 0.000 0.667 370 V HN 0.559 nan 8.190 nan 0.000 0.461 371 H N -0.088 119.019 119.070 0.061 0.000 2.546 371 H HA 0.057 4.612 4.556 -0.002 0.000 0.277 371 H C 2.255 177.603 175.328 0.033 0.000 1.004 371 H CA 1.088 57.166 56.048 0.050 0.000 1.231 371 H CB 0.056 29.830 29.762 0.019 0.000 1.382 371 H HN 0.451 nan 8.280 nan 0.000 0.580 372 R N -0.268 120.301 120.500 0.114 0.000 2.316 372 R HA 0.113 4.452 4.340 -0.001 0.000 0.201 372 R C 1.805 178.208 176.300 0.171 0.000 0.888 372 R CA 0.019 56.162 56.100 0.071 0.000 1.041 372 R CB 0.689 31.009 30.300 0.035 0.000 1.115 372 R HN -0.036 nan 8.270 nan 0.000 0.559 373 K N -0.348 120.149 120.400 0.163 0.000 2.308 373 K HA 0.221 4.541 4.320 -0.001 0.000 0.197 373 K C 0.032 176.745 176.600 0.188 0.000 1.049 373 K CA 0.496 56.894 56.287 0.185 0.000 0.991 373 K CB 0.937 33.516 32.500 0.133 0.000 0.836 373 K HN 0.042 nan 8.250 nan 0.000 0.500 374 C N 2.556 121.914 119.300 0.097 0.000 2.409 374 C HA 0.525 4.984 4.460 -0.001 0.000 0.297 374 C C -0.317 174.773 174.990 0.165 0.000 1.083 374 C CA -1.229 57.742 59.018 -0.080 0.000 1.515 374 C CB -1.529 25.966 27.740 -0.408 0.000 1.869 374 C HN 0.352 nan 8.230 nan 0.000 0.413 375 F N 0.000 119.998 119.950 0.079 0.000 2.286 375 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 375 F CA 0.000 58.080 58.000 0.134 0.000 1.383 375 F CB 0.000 39.078 39.000 0.130 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574