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 3afe_1_D DATA FIRST_RESID 7 DATA SEQUENCE RDAQSVLAAI DNLLPEIRDR AQATEDLRRL PDETVKALDD VGFFTLLQPQ DATA SEQUENCE QWGGLQCDPA LFFEATRRLA SVCGSTGWVS SIVGVHNWHL ALFDQRAQEE DATA SEQUENCE VWGEDPSTRI SSSYAPMGAG VVVDGGYLVN GSWNWSSGCD HASWTFVGGP DATA SEQUENCE VIKDGRPVDF GSFLIPRSEY EIKDVWYVVG LRGTGSNTLV VKDVFVPRHR DATA SEQUENCE FLSYKAMNDH TAGGLATNSA PVYKMPWGTM HPTTISAPIV GMAYGAYAAH DATA SEQUENCE VEHQGKRVRA AFAGXXXKDD PFAKVRIAEA ASDIDAAWRQ LIGNVSDEYA DATA SEQUENCE LLAAGKEIPF ELRARARRDQ VRATGRSIAS IDRLFEASGA TALSNEAPIQ DATA SEQUENCE RFWRDAHAGR VHAANDPERA YVIFGNHEFG LP 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.305 176.300 0.008 0.000 0.893 7 R CA 0.000 56.106 56.100 0.011 0.000 0.921 7 R CB 0.000 30.309 30.300 0.015 0.000 0.687 8 D N 2.017 122.421 120.400 0.008 0.000 2.758 8 D HA 0.532 5.172 4.640 -0.000 0.000 0.279 8 D C 0.856 177.158 176.300 0.004 0.000 1.111 8 D CA -0.391 53.612 54.000 0.005 0.000 1.109 8 D CB 0.623 41.426 40.800 0.006 0.000 1.428 8 D HN 0.536 nan 8.370 nan 0.000 0.586 9 A N -0.621 122.200 122.820 0.001 0.000 1.908 9 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 9 A C 1.988 179.573 177.584 0.002 0.000 1.181 9 A CA 2.028 54.064 52.037 -0.003 0.000 0.627 9 A CB -1.009 17.985 19.000 -0.010 0.000 0.818 9 A HN 0.489 nan 8.150 nan 0.000 0.445 10 Q N 0.258 120.059 119.800 0.003 0.000 2.119 10 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 10 Q C 2.468 178.469 176.000 0.002 0.000 0.972 10 Q CA 2.007 57.812 55.803 0.003 0.000 0.847 10 Q CB -0.450 28.291 28.738 0.004 0.000 0.903 10 Q HN 0.863 nan 8.270 nan 0.000 0.433 11 S N -1.093 114.610 115.700 0.004 0.000 2.395 11 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 11 S C 2.032 176.637 174.600 0.008 0.000 1.027 11 S CA 0.770 58.973 58.200 0.005 0.000 0.965 11 S CB -0.580 62.624 63.200 0.007 0.000 0.812 11 S HN 0.129 nan 8.310 nan 0.000 0.482 12 V N 2.238 122.159 119.914 0.013 0.000 2.255 12 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 12 V C 2.643 178.749 176.094 0.018 0.000 1.051 12 V CA 1.551 63.865 62.300 0.023 0.000 1.018 12 V CB -0.841 31.000 31.823 0.029 0.000 0.641 12 V HN 0.389 nan 8.190 nan 0.000 0.445 13 L N 0.167 121.396 121.223 0.010 0.000 2.051 13 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 13 L C 2.624 179.485 176.870 -0.015 0.000 1.076 13 L CA 2.694 57.531 54.840 -0.005 0.000 0.758 13 L CB -1.731 40.323 42.059 -0.009 0.000 0.890 13 L HN 0.399 nan 8.230 nan 0.000 0.433 14 A N -1.021 121.793 122.820 -0.010 0.000 1.930 14 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 14 A C 2.452 180.027 177.584 -0.014 0.000 1.175 14 A CA 1.556 53.585 52.037 -0.013 0.000 0.627 14 A CB -0.598 18.398 19.000 -0.008 0.000 0.815 14 A HN 0.413 nan 8.150 nan 0.000 0.443 15 A N -0.198 122.618 122.820 -0.007 0.000 1.969 15 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 15 A C 2.062 179.635 177.584 -0.018 0.000 1.169 15 A CA 1.365 53.398 52.037 -0.006 0.000 0.635 15 A CB -0.546 18.458 19.000 0.006 0.000 0.810 15 A HN 0.487 nan 8.150 nan 0.000 0.445 16 I N -0.309 120.245 120.570 -0.027 0.000 2.315 16 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 16 I C 1.831 177.911 176.117 -0.062 0.000 1.117 16 I CA 1.291 62.557 61.300 -0.057 0.000 1.404 16 I CB -0.357 37.600 38.000 -0.072 0.000 1.071 16 I HN 0.202 nan 8.210 nan 0.000 0.419 17 D N 1.020 121.389 120.400 -0.052 0.000 2.158 17 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 17 D C 1.726 178.004 176.300 -0.037 0.000 0.995 17 D CA 1.415 55.386 54.000 -0.049 0.000 0.846 17 D CB -0.405 40.370 40.800 -0.043 0.000 0.941 17 D HN 0.451 nan 8.370 nan 0.000 0.456 18 N N -0.669 118.014 118.700 -0.028 0.000 2.446 18 N HA 0.058 4.797 4.740 -0.000 0.000 0.179 18 N C 1.527 177.025 175.510 -0.020 0.000 1.054 18 N CA -0.035 53.004 53.050 -0.019 0.000 0.905 18 N CB 0.293 38.772 38.487 -0.012 0.000 0.973 18 N HN 0.143 nan 8.380 nan 0.000 0.448 19 L N 0.606 121.811 121.223 -0.030 0.000 2.313 19 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 19 L C 1.946 178.796 176.870 -0.033 0.000 1.119 19 L CA 0.396 55.216 54.840 -0.034 0.000 0.809 19 L CB -0.311 41.716 42.059 -0.053 0.000 0.933 19 L HN 0.254 nan 8.230 nan 0.000 0.449 20 L N 0.329 121.530 121.223 -0.036 0.000 1.997 20 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 20 L C 0.009 176.875 176.870 -0.007 0.000 1.074 20 L CA 1.949 56.772 54.840 -0.027 0.000 0.763 20 L CB -2.060 39.981 42.059 -0.030 0.000 0.890 20 L HN 0.249 nan 8.230 nan 0.000 0.434 21 P HA -0.207 nan 4.420 nan 0.000 0.215 21 P C 1.398 178.701 177.300 0.005 0.000 1.157 21 P CA 1.575 64.678 63.100 0.006 0.000 0.868 21 P CB -0.110 31.592 31.700 0.003 0.000 0.788 22 E N -0.125 120.075 120.200 -0.000 0.000 2.072 22 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 22 E C 2.016 178.616 176.600 -0.000 0.000 0.985 22 E CA 1.079 57.479 56.400 0.001 0.000 0.801 22 E CB -1.191 28.509 29.700 -0.000 0.000 0.750 22 E HN 0.192 nan 8.360 nan 0.000 0.452 23 I N 1.308 121.874 120.570 -0.007 0.000 2.208 23 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 23 I C 3.044 179.162 176.117 0.003 0.000 1.097 23 I CA 1.378 62.674 61.300 -0.007 0.000 1.363 23 I CB -0.378 37.608 38.000 -0.022 0.000 1.051 23 I HN 0.112 nan 8.210 nan 0.000 0.413 24 R N 1.093 121.601 120.500 0.013 0.000 2.094 24 R HA -0.233 4.106 4.340 -0.000 0.000 0.239 24 R C 1.831 178.134 176.300 0.006 0.000 1.137 24 R CA 2.313 58.427 56.100 0.023 0.000 0.943 24 R CB -0.290 30.035 30.300 0.042 0.000 0.850 24 R HN 0.315 nan 8.270 nan 0.000 0.433 25 D N -0.315 120.089 120.400 0.007 0.000 2.218 25 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 25 D C 1.710 178.010 176.300 -0.000 0.000 0.976 25 D CA 0.937 54.939 54.000 0.004 0.000 0.853 25 D CB -0.173 40.631 40.800 0.007 0.000 0.939 25 D HN 0.265 nan 8.370 nan 0.000 0.481 26 R N 0.207 120.707 120.500 -0.000 0.000 2.310 26 R HA 0.155 4.495 4.340 -0.000 0.000 0.202 26 R C 1.904 178.201 176.300 -0.004 0.000 0.933 26 R CA 0.321 56.422 56.100 0.002 0.000 1.054 26 R CB 0.158 30.461 30.300 0.006 0.000 0.985 26 R HN 0.020 nan 8.270 nan 0.000 0.489 27 A N 0.838 123.647 122.820 -0.018 0.000 1.884 27 A HA -0.306 4.013 4.320 -0.000 0.000 0.219 27 A C 2.015 179.581 177.584 -0.031 0.000 1.197 27 A CA 1.767 53.781 52.037 -0.038 0.000 0.637 27 A CB -0.543 18.404 19.000 -0.088 0.000 0.827 27 A HN 0.340 nan 8.150 nan 0.000 0.450 28 Q N -0.506 119.278 119.800 -0.027 0.000 2.050 28 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 28 Q C 2.159 178.159 176.000 -0.000 0.000 0.980 28 Q CA 2.349 58.143 55.803 -0.016 0.000 0.840 28 Q CB -0.701 28.030 28.738 -0.012 0.000 0.898 28 Q HN 0.588 nan 8.270 nan 0.000 0.424 29 A N -0.723 122.100 122.820 0.005 0.000 1.917 29 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 29 A C 2.320 179.918 177.584 0.023 0.000 1.182 29 A CA 2.201 54.248 52.037 0.015 0.000 0.633 29 A CB -1.233 17.777 19.000 0.017 0.000 0.819 29 A HN 0.513 nan 8.150 nan 0.000 0.448 30 T N -0.370 114.197 114.554 0.022 0.000 2.652 30 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 30 T C 1.823 176.547 174.700 0.039 0.000 1.039 30 T CA 1.639 63.760 62.100 0.035 0.000 1.153 30 T CB -0.304 68.582 68.868 0.031 0.000 0.863 30 T HN 0.635 nan 8.240 nan 0.000 0.428 31 E N 0.586 120.800 120.200 0.023 0.000 2.070 31 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 31 E C 2.047 178.663 176.600 0.026 0.000 1.004 31 E CA 1.387 57.800 56.400 0.022 0.000 0.805 31 E CB -0.128 29.571 29.700 -0.002 0.000 0.744 31 E HN 0.409 nan 8.360 nan 0.000 0.451 32 D N 0.430 120.844 120.400 0.023 0.000 2.219 32 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 32 D C 1.894 178.215 176.300 0.035 0.000 0.970 32 D CA 0.438 54.454 54.000 0.026 0.000 0.851 32 D CB -0.104 40.709 40.800 0.022 0.000 0.943 32 D HN 0.160 nan 8.370 nan 0.000 0.488 33 L N 0.077 121.324 121.223 0.039 0.000 2.217 33 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 33 L C 0.502 177.398 176.870 0.044 0.000 1.107 33 L CA 0.785 55.651 54.840 0.044 0.000 0.783 33 L CB 0.083 42.175 42.059 0.054 0.000 0.919 33 L HN 0.031 nan 8.230 nan 0.000 0.442 34 R N 0.234 120.767 120.500 0.055 0.000 3.776 34 R HA -0.209 4.131 4.340 -0.000 0.000 0.312 34 R C -0.384 175.967 176.300 0.084 0.000 1.181 34 R CA 0.890 57.039 56.100 0.082 0.000 0.836 34 R CB -1.591 28.715 30.300 0.009 0.000 1.324 34 R HN 0.584 nan 8.270 nan 0.000 0.501 35 R N -2.482 118.061 120.500 0.072 0.000 2.829 35 R HA 0.333 4.673 4.340 -0.000 0.000 0.283 35 R C -1.543 174.834 176.300 0.128 0.000 1.013 35 R CA -1.229 54.912 56.100 0.068 0.000 0.848 35 R CB 0.207 30.521 30.300 0.022 0.000 1.291 35 R HN -0.097 nan 8.270 nan 0.000 0.496 36 L N 1.902 123.249 121.223 0.207 0.000 2.453 36 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 36 L C -2.074 174.941 176.870 0.241 0.000 1.182 36 L CA -1.444 53.511 54.840 0.191 0.000 0.858 36 L CB 0.041 42.164 42.059 0.106 0.000 1.120 36 L HN 0.564 nan 8.230 nan 0.000 0.474 37 P HA 0.076 nan 4.420 nan 0.000 0.268 37 P C -0.033 177.318 177.300 0.085 0.000 1.204 37 P CA -0.201 62.960 63.100 0.102 0.000 0.768 37 P CB 0.569 32.303 31.700 0.057 0.000 0.842 38 D N 2.221 122.699 120.400 0.130 0.000 2.133 38 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 38 D C 1.529 177.858 176.300 0.049 0.000 0.997 38 D CA 1.577 55.646 54.000 0.116 0.000 0.840 38 D CB -0.272 40.599 40.800 0.118 0.000 0.947 38 D HN 0.555 nan 8.370 nan 0.000 0.452 39 E N -0.293 119.933 120.200 0.044 0.000 2.055 39 E HA -0.263 4.087 4.350 -0.000 0.000 0.209 39 E C 2.119 178.730 176.600 0.019 0.000 1.036 39 E CA 2.155 58.574 56.400 0.031 0.000 0.849 39 E CB -0.267 29.448 29.700 0.026 0.000 0.767 39 E HN 0.341 nan 8.360 nan 0.000 0.461 40 T N -0.314 114.243 114.554 0.006 0.000 2.821 40 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 40 T C 1.995 176.692 174.700 -0.004 0.000 1.046 40 T CA 1.446 63.541 62.100 -0.008 0.000 1.139 40 T CB -0.309 68.549 68.868 -0.017 0.000 0.871 40 T HN 0.014 nan 8.240 nan 0.000 0.454 41 V N 1.760 121.650 119.914 -0.039 0.000 2.343 41 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 41 V C 2.771 178.929 176.094 0.107 0.000 1.051 41 V CA 2.314 64.610 62.300 -0.006 0.000 1.036 41 V CB -0.771 30.884 31.823 -0.279 0.000 0.654 41 V HN 0.573 nan 8.190 nan 0.000 0.451 42 K N 0.348 120.787 120.400 0.064 0.000 2.057 42 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 42 K C 2.210 178.865 176.600 0.092 0.000 1.049 42 K CA 1.571 57.908 56.287 0.084 0.000 0.931 42 K CB -0.337 32.199 32.500 0.061 0.000 0.714 42 K HN 0.416 nan 8.250 nan 0.000 0.440 43 A N 1.404 124.261 122.820 0.063 0.000 1.902 43 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 43 A C 2.131 179.750 177.584 0.059 0.000 1.181 43 A CA 1.370 53.435 52.037 0.046 0.000 0.623 43 A CB -0.589 18.420 19.000 0.016 0.000 0.818 43 A HN 0.326 nan 8.150 nan 0.000 0.443 44 L N -0.677 120.587 121.223 0.069 0.000 2.056 44 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 44 L C 2.480 179.471 176.870 0.202 0.000 1.078 44 L CA 1.500 56.366 54.840 0.044 0.000 0.749 44 L CB -0.620 41.381 42.059 -0.097 0.000 0.901 44 L HN 0.396 nan 8.230 nan 0.000 0.433 45 D N 0.526 121.151 120.400 0.375 0.000 2.087 45 D HA -0.237 4.403 4.640 -0.000 0.000 0.192 45 D C 1.710 178.142 176.300 0.220 0.000 0.993 45 D CA 1.649 55.898 54.000 0.415 0.000 0.828 45 D CB -0.063 40.920 40.800 0.304 0.000 0.968 45 D HN 0.178 nan 8.370 nan 0.000 0.448 46 D N -0.252 120.237 120.400 0.148 0.000 2.158 46 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 46 D C 2.102 178.451 176.300 0.082 0.000 0.995 46 D CA 1.578 55.636 54.000 0.097 0.000 0.846 46 D CB -0.251 40.592 40.800 0.072 0.000 0.941 46 D HN 0.389 nan 8.370 nan 0.000 0.456 47 V N -3.344 116.620 119.914 0.083 0.000 3.306 47 V HA 0.344 4.464 4.120 -0.000 0.000 0.264 47 V C 1.575 177.714 176.094 0.074 0.000 1.149 47 V CA 1.077 63.415 62.300 0.063 0.000 1.143 47 V CB -0.077 31.772 31.823 0.043 0.000 0.767 47 V HN 0.250 nan 8.190 nan 0.000 0.476 48 G N -0.418 108.445 108.800 0.106 0.000 2.163 48 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.213 48 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.213 48 G C 0.372 175.318 174.900 0.076 0.000 0.991 48 G CA 0.354 45.509 45.100 0.091 0.000 0.653 48 G HN 0.658 nan 8.290 nan 0.000 0.518 49 F N 1.162 121.067 119.950 -0.076 0.000 2.091 49 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 49 F C 2.128 177.834 175.800 -0.157 0.000 1.103 49 F CA 2.465 60.346 58.000 -0.199 0.000 1.228 49 F CB -0.330 38.417 39.000 -0.422 0.000 0.984 49 F HN 0.135 nan 8.300 nan 0.000 0.477 50 F N 0.532 120.447 119.950 -0.059 0.000 2.451 50 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 50 F C 2.666 178.379 175.800 -0.145 0.000 1.101 50 F CA 1.344 59.265 58.000 -0.132 0.000 1.436 50 F CB -1.419 37.633 39.000 0.086 0.000 1.074 50 F HN 0.138 nan 8.300 nan 0.000 0.553 51 T N -2.427 112.139 114.554 0.021 0.000 3.088 51 T HA -0.011 4.339 4.350 -0.000 0.000 0.259 51 T C 1.998 176.656 174.700 -0.070 0.000 1.122 51 T CA 0.386 62.465 62.100 -0.034 0.000 1.095 51 T CB -0.553 68.305 68.868 -0.016 0.000 0.930 51 T HN 0.268 nan 8.240 nan 0.000 0.508 52 L N 0.107 121.253 121.223 -0.129 0.000 1.997 52 L HA -0.042 4.298 4.340 -0.000 0.000 0.216 52 L C 2.269 179.072 176.870 -0.111 0.000 1.074 52 L CA 1.674 56.445 54.840 -0.114 0.000 0.763 52 L CB -0.356 41.636 42.059 -0.112 0.000 0.890 52 L HN 0.336 nan 8.230 nan 0.000 0.434 53 L N -1.315 119.814 121.223 -0.157 0.000 2.667 53 L HA 0.135 4.475 4.340 -0.000 0.000 0.232 53 L C 0.845 177.801 176.870 0.144 0.000 1.138 53 L CA -0.313 54.479 54.840 -0.078 0.000 0.921 53 L CB 0.182 42.091 42.059 -0.249 0.000 1.180 53 L HN 0.274 nan 8.230 nan 0.000 0.487 54 Q N 1.685 121.514 119.800 0.048 0.000 2.352 54 Q HA 0.203 4.543 4.340 -0.000 0.000 0.260 54 Q C -2.213 173.857 176.000 0.118 0.000 0.976 54 Q CA -1.789 54.009 55.803 -0.008 0.000 0.881 54 Q CB 1.188 29.777 28.738 -0.248 0.000 1.235 54 Q HN -0.068 nan 8.270 nan 0.000 0.419 55 P HA -0.104 nan 4.420 nan 0.000 0.267 55 P C -0.387 176.962 177.300 0.083 0.000 1.200 55 P CA 0.195 63.409 63.100 0.190 0.000 0.772 55 P CB 0.629 32.411 31.700 0.136 0.000 0.855 56 Q N 3.799 123.634 119.800 0.058 0.000 2.077 56 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 56 Q C 1.795 177.737 176.000 -0.098 0.000 0.989 56 Q CA 2.350 58.148 55.803 -0.008 0.000 0.853 56 Q CB -0.773 27.965 28.738 0.001 0.000 0.907 56 Q HN 0.531 nan 8.270 nan 0.000 0.418 57 Q N -1.672 117.990 119.800 -0.230 0.000 2.508 57 Q HA -0.145 4.195 4.340 -0.000 0.000 0.214 57 Q C 0.562 176.248 176.000 -0.524 0.000 0.979 57 Q CA 1.299 56.842 55.803 -0.433 0.000 0.911 57 Q CB -0.367 27.983 28.738 -0.647 0.000 0.969 57 Q HN 0.624 nan 8.270 nan 0.000 0.504 58 W N -0.770 120.469 121.300 -0.101 0.000 2.870 58 W HA 0.464 5.124 4.660 -0.000 0.000 0.358 58 W C 0.932 177.346 176.519 -0.175 0.000 1.043 58 W CA -0.237 57.013 57.345 -0.159 0.000 1.692 58 W CB 1.330 30.587 29.460 -0.338 0.000 1.100 58 W HN 0.292 nan 8.180 nan 0.000 0.557 59 G N 0.281 109.102 108.800 0.034 0.000 2.179 59 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 59 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 59 G C 0.669 175.560 174.900 -0.015 0.000 0.990 59 G CA -0.433 44.670 45.100 0.005 0.000 0.646 59 G HN 0.447 nan 8.290 nan 0.000 0.517 60 G N -0.639 108.145 108.800 -0.027 0.000 2.667 60 G HA2 0.518 4.478 3.960 -0.000 0.000 0.250 60 G HA3 0.518 4.478 3.960 -0.000 0.000 0.250 60 G C 0.969 175.870 174.900 0.002 0.000 1.212 60 G CA -0.145 44.937 45.100 -0.030 0.000 0.874 60 G HN 0.646 nan 8.290 nan 0.000 0.561 61 L N -0.141 121.082 121.223 -0.000 0.000 2.693 61 L HA 0.137 4.477 4.340 -0.000 0.000 0.235 61 L C 1.259 178.133 176.870 0.006 0.000 1.127 61 L CA 0.088 54.929 54.840 0.001 0.000 0.914 61 L CB -0.153 41.898 42.059 -0.012 0.000 1.193 61 L HN 0.818 nan 8.230 nan 0.000 0.502 62 Q N 0.320 120.138 119.800 0.031 0.000 2.368 62 Q HA -0.258 4.082 4.340 -0.000 0.000 0.352 62 Q C 0.394 176.337 176.000 -0.094 0.000 1.301 62 Q CA 0.545 56.346 55.803 -0.004 0.000 1.059 62 Q CB -2.713 26.080 28.738 0.093 0.000 1.281 62 Q HN 0.612 nan 8.270 nan 0.000 0.406 63 C N -0.856 118.379 119.300 -0.108 0.000 2.633 63 C HA 0.380 4.840 4.460 -0.000 0.000 0.345 63 C C 0.945 175.782 174.990 -0.254 0.000 1.384 63 C CA -0.412 58.533 59.018 -0.122 0.000 2.418 63 C CB 0.965 28.648 27.740 -0.096 0.000 2.425 63 C HN 0.610 nan 8.230 nan 0.000 0.705 64 D N 2.691 122.920 120.400 -0.285 0.000 2.472 64 D HA 0.100 4.740 4.640 -0.000 0.000 0.248 64 D C -0.942 175.053 176.300 -0.508 0.000 1.174 64 D CA -1.497 52.125 54.000 -0.630 0.000 0.883 64 D CB 0.856 41.482 40.800 -0.290 0.000 1.149 64 D HN 0.466 nan 8.370 nan 0.000 0.488 65 P HA -0.131 nan 4.420 nan 0.000 0.220 65 P C 0.933 178.144 177.300 -0.149 0.000 1.148 65 P CA 1.014 63.883 63.100 -0.385 0.000 0.803 65 P CB 0.093 31.611 31.700 -0.304 0.000 0.782 66 A N -0.198 122.556 122.820 -0.109 0.000 1.969 66 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 66 A C 2.309 179.934 177.584 0.069 0.000 1.169 66 A CA 1.095 53.158 52.037 0.043 0.000 0.635 66 A CB -1.421 17.566 19.000 -0.021 0.000 0.810 66 A HN 0.151 nan 8.150 nan 0.000 0.445 67 L N -2.237 118.977 121.223 -0.014 0.000 2.072 67 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 67 L C 2.419 179.286 176.870 -0.006 0.000 1.079 67 L CA 1.265 56.109 54.840 0.006 0.000 0.752 67 L CB -0.662 41.384 42.059 -0.021 0.000 0.906 67 L HN 0.459 nan 8.230 nan 0.000 0.436 68 F N 0.942 120.758 119.950 -0.223 0.000 2.091 68 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 68 F C 2.122 177.792 175.800 -0.216 0.000 1.103 68 F CA 1.630 59.441 58.000 -0.315 0.000 1.228 68 F CB -0.321 38.325 39.000 -0.591 0.000 0.984 68 F HN -0.113 nan 8.300 nan 0.000 0.477 69 F N 0.772 120.717 119.950 -0.007 0.000 2.234 69 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 69 F C 2.453 178.316 175.800 0.105 0.000 1.087 69 F CA 1.376 59.368 58.000 -0.014 0.000 1.340 69 F CB -1.212 37.831 39.000 0.070 0.000 1.031 69 F HN 0.070 nan 8.300 nan 0.000 0.500 70 E N 0.870 121.243 120.200 0.287 0.000 2.110 70 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 70 E C 2.198 178.773 176.600 -0.041 0.000 0.988 70 E CA 1.400 57.910 56.400 0.183 0.000 0.804 70 E CB -0.419 29.372 29.700 0.150 0.000 0.745 70 E HN 0.217 nan 8.360 nan 0.000 0.458 71 A N 0.014 122.783 122.820 -0.084 0.000 1.883 71 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 71 A C 2.544 180.012 177.584 -0.195 0.000 1.186 71 A CA 2.850 54.811 52.037 -0.128 0.000 0.624 71 A CB -1.575 17.396 19.000 -0.049 0.000 0.822 71 A HN 0.541 nan 8.150 nan 0.000 0.444 72 T N -2.413 112.003 114.554 -0.230 0.000 2.867 72 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 72 T C 1.971 176.603 174.700 -0.113 0.000 1.057 72 T CA 1.346 63.330 62.100 -0.193 0.000 1.136 72 T CB -0.340 68.442 68.868 -0.143 0.000 0.874 72 T HN 0.510 nan 8.240 nan 0.000 0.466 73 R N 0.964 121.393 120.500 -0.118 0.000 2.066 73 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 73 R C 2.801 178.959 176.300 -0.237 0.000 1.131 73 R CA 1.178 57.143 56.100 -0.224 0.000 0.955 73 R CB -0.150 29.811 30.300 -0.564 0.000 0.851 73 R HN 0.408 nan 8.270 nan 0.000 0.432 74 R N 0.218 120.572 120.500 -0.242 0.000 2.081 74 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 74 R C 2.429 178.649 176.300 -0.133 0.000 1.131 74 R CA 1.462 57.440 56.100 -0.204 0.000 0.960 74 R CB -0.376 29.814 30.300 -0.183 0.000 0.856 74 R HN 0.254 nan 8.270 nan 0.000 0.436 75 L N 0.016 121.152 121.223 -0.144 0.000 2.046 75 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 75 L C 2.525 179.383 176.870 -0.020 0.000 1.077 75 L CA 1.253 56.021 54.840 -0.120 0.000 0.747 75 L CB -0.440 41.486 42.059 -0.223 0.000 0.896 75 L HN 0.256 nan 8.230 nan 0.000 0.432 76 A N -0.531 122.292 122.820 0.004 0.000 2.119 76 A HA -0.107 4.212 4.320 -0.000 0.000 0.216 76 A C 2.392 180.074 177.584 0.164 0.000 1.152 76 A CA 1.217 53.322 52.037 0.114 0.000 0.708 76 A CB -0.423 18.650 19.000 0.123 0.000 0.805 76 A HN 0.493 nan 8.150 nan 0.000 0.460 77 S N -0.357 115.371 115.700 0.048 0.000 2.522 77 S HA -0.017 4.453 4.470 -0.000 0.000 0.227 77 S C 1.501 176.211 174.600 0.184 0.000 0.986 77 S CA 1.105 59.302 58.200 -0.006 0.000 0.929 77 S CB -0.497 62.651 63.200 -0.087 0.000 0.769 77 S HN 1.000 nan 8.310 nan 0.000 0.529 78 V N -2.422 117.636 119.914 0.241 0.000 3.151 78 V HA 0.461 4.581 4.120 -0.000 0.000 0.241 78 V C 0.727 176.969 176.094 0.246 0.000 1.173 78 V CA 0.165 62.640 62.300 0.291 0.000 1.154 78 V CB -0.051 31.844 31.823 0.120 0.000 0.898 78 V HN 0.586 nan 8.190 nan 0.000 0.473 79 C N 1.547 120.959 119.300 0.187 0.000 2.442 79 C HA 0.777 5.236 4.460 -0.000 0.000 0.335 79 C C 1.894 176.977 174.990 0.156 0.000 1.134 79 C CA 0.123 59.197 59.018 0.093 0.000 1.344 79 C CB 0.318 28.079 27.740 0.035 0.000 1.956 79 C HN 0.682 nan 8.230 nan 0.000 0.438 80 G N 3.327 112.231 108.800 0.172 0.000 2.469 80 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 80 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 80 G C 1.642 176.667 174.900 0.209 0.000 1.150 80 G CA 1.561 46.797 45.100 0.226 0.000 0.763 80 G HN 0.738 nan 8.290 nan 0.000 0.561 81 S N -0.042 115.744 115.700 0.144 0.000 2.387 81 S HA -0.067 4.403 4.470 -0.000 0.000 0.226 81 S C 2.564 177.285 174.600 0.202 0.000 1.026 81 S CA 1.580 59.881 58.200 0.169 0.000 0.972 81 S CB -0.325 62.942 63.200 0.111 0.000 0.814 81 S HN 0.465 nan 8.310 nan 0.000 0.477 82 T N 1.620 116.250 114.554 0.127 0.000 2.701 82 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 82 T C 2.122 176.861 174.700 0.065 0.000 1.040 82 T CA 1.359 63.502 62.100 0.071 0.000 1.147 82 T CB -0.957 67.915 68.868 0.007 0.000 0.865 82 T HN 0.519 nan 8.240 nan 0.000 0.426 83 G N 0.467 109.316 108.800 0.081 0.000 2.469 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 83 G C 1.450 176.445 174.900 0.159 0.000 1.136 83 G CA 0.655 45.794 45.100 0.065 0.000 0.759 83 G HN 0.557 nan 8.290 nan 0.000 0.562 84 W N 0.872 122.218 121.300 0.076 0.000 2.407 84 W HA -0.076 4.584 4.660 0.000 0.000 0.305 84 W C 2.158 178.764 176.519 0.145 0.000 1.196 84 W CA 1.444 58.862 57.345 0.121 0.000 1.311 84 W CB -0.388 29.163 29.460 0.152 0.000 1.135 84 W HN 0.119 nan 8.180 nan 0.000 0.514 85 V N 1.162 121.293 119.914 0.362 0.000 2.358 85 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 85 V C 2.533 178.766 176.094 0.233 0.000 1.047 85 V CA 2.258 64.725 62.300 0.278 0.000 1.035 85 V CB -1.158 30.828 31.823 0.272 0.000 0.658 85 V HN 0.091 nan 8.190 nan 0.000 0.452 86 S N -0.269 115.530 115.700 0.166 0.000 2.359 86 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 86 S C 2.244 177.075 174.600 0.385 0.000 1.035 86 S CA 1.850 60.153 58.200 0.172 0.000 1.018 86 S CB -0.491 62.482 63.200 -0.379 0.000 0.876 86 S HN 0.585 nan 8.310 nan 0.000 0.448 87 S N 1.097 116.916 115.700 0.197 0.000 2.365 87 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 87 S C 1.784 176.540 174.600 0.261 0.000 1.039 87 S CA 1.276 59.624 58.200 0.245 0.000 1.033 87 S CB -0.475 62.760 63.200 0.058 0.000 0.887 87 S HN 0.455 nan 8.310 nan 0.000 0.447 88 I N 0.636 121.238 120.570 0.053 0.000 2.233 88 I HA -0.094 4.076 4.170 -0.000 0.000 0.243 88 I C 2.233 178.206 176.117 -0.240 0.000 1.093 88 I CA 0.915 62.169 61.300 -0.076 0.000 1.380 88 I CB -0.324 37.635 38.000 -0.068 0.000 1.067 88 I HN 0.194 nan 8.210 nan 0.000 0.413 89 V N 0.922 120.903 119.914 0.111 0.000 2.453 89 V HA -0.133 3.986 4.120 -0.000 0.000 0.247 89 V C 2.553 178.880 176.094 0.388 0.000 1.048 89 V CA 1.913 64.379 62.300 0.276 0.000 1.049 89 V CB -1.266 30.825 31.823 0.446 0.000 0.672 89 V HN 0.553 nan 8.190 nan 0.000 0.457 90 G N -0.479 108.628 108.800 0.511 0.000 2.421 90 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 90 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 90 G C 1.701 176.628 174.900 0.045 0.000 1.171 90 G CA 1.106 46.428 45.100 0.370 0.000 0.775 90 G HN 0.362 nan 8.290 nan 0.000 0.543 91 V N 0.458 120.368 119.914 -0.007 0.000 3.078 91 V HA -0.098 4.022 4.120 -0.000 0.000 0.265 91 V C 2.273 178.598 176.094 0.384 0.000 1.122 91 V CA 1.716 63.985 62.300 -0.053 0.000 1.141 91 V CB -0.686 31.142 31.823 0.008 0.000 0.735 91 V HN 0.619 nan 8.190 nan 0.000 0.498 92 H N -0.736 118.611 119.070 0.462 0.000 2.470 92 H HA -0.004 4.551 4.556 -0.000 0.000 0.289 92 H C 1.982 177.634 175.328 0.540 0.000 1.033 92 H CA 0.967 57.375 56.048 0.601 0.000 1.331 92 H CB 0.206 30.268 29.762 0.499 0.000 1.414 92 H HN 0.384 nan 8.280 nan 0.000 0.545 93 N N -0.010 119.029 118.700 0.564 0.000 2.459 93 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 93 N C 1.332 177.173 175.510 0.552 0.000 1.046 93 N CA 0.567 53.965 53.050 0.580 0.000 0.904 93 N CB -0.142 38.573 38.487 0.380 0.000 0.964 93 N HN 0.500 nan 8.380 nan 0.000 0.444 94 W N 0.748 122.235 121.300 0.313 0.000 2.444 94 W HA -0.015 4.645 4.660 -0.000 0.000 0.308 94 W C 2.450 179.215 176.519 0.409 0.000 1.183 94 W CA 1.357 58.911 57.345 0.349 0.000 1.340 94 W CB -0.714 28.839 29.460 0.155 0.000 1.138 94 W HN 0.204 nan 8.180 nan 0.000 0.510 95 H N -0.457 118.923 119.070 0.516 0.000 2.352 95 H HA -0.254 4.302 4.556 -0.000 0.000 0.299 95 H C 2.172 177.518 175.328 0.029 0.000 1.097 95 H CA 1.697 57.840 56.048 0.159 0.000 1.311 95 H CB -0.157 29.724 29.762 0.199 0.000 1.377 95 H HN 0.190 nan 8.280 nan 0.000 0.504 96 L N 0.866 122.257 121.223 0.279 0.000 2.131 96 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 96 L C 2.504 179.418 176.870 0.074 0.000 1.092 96 L CA 1.682 56.553 54.840 0.051 0.000 0.759 96 L CB -0.929 40.986 42.059 -0.239 0.000 0.903 96 L HN 0.353 nan 8.230 nan 0.000 0.435 97 A N -0.704 122.149 122.820 0.054 0.000 2.032 97 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 97 A C 2.203 179.647 177.584 -0.234 0.000 1.165 97 A CA 2.090 54.022 52.037 -0.175 0.000 0.645 97 A CB -0.833 17.680 19.000 -0.812 0.000 0.807 97 A HN 0.513 nan 8.150 nan 0.000 0.453 98 L N -2.135 118.966 121.223 -0.203 0.000 2.418 98 L HA 0.137 4.477 4.340 -0.000 0.000 0.218 98 L C 0.453 177.245 176.870 -0.129 0.000 1.125 98 L CA -0.297 54.417 54.840 -0.210 0.000 0.835 98 L CB -0.184 41.693 42.059 -0.303 0.000 0.953 98 L HN 0.294 nan 8.230 nan 0.000 0.454 99 F N 1.122 120.947 119.950 -0.209 0.000 2.496 99 F HA -0.018 4.509 4.527 -0.000 0.000 0.344 99 F C 0.989 176.726 175.800 -0.105 0.000 1.155 99 F CA -1.128 56.763 58.000 -0.181 0.000 1.302 99 F CB 0.284 39.158 39.000 -0.210 0.000 1.159 99 F HN 0.112 nan 8.300 nan 0.000 0.595 100 D N 1.457 121.890 120.400 0.055 0.000 2.382 100 D HA -0.005 4.635 4.640 -0.000 0.000 0.240 100 D C 0.835 177.203 176.300 0.113 0.000 1.146 100 D CA -0.437 53.598 54.000 0.058 0.000 0.897 100 D CB 0.543 41.367 40.800 0.041 0.000 1.197 100 D HN 0.534 nan 8.370 nan 0.000 0.432 101 Q N 0.797 120.655 119.800 0.097 0.000 2.197 101 Q HA -0.316 4.024 4.340 -0.000 0.000 0.211 101 Q C 2.040 178.135 176.000 0.158 0.000 0.993 101 Q CA 2.391 58.279 55.803 0.142 0.000 0.883 101 Q CB -0.148 28.648 28.738 0.097 0.000 0.916 101 Q HN 0.639 nan 8.270 nan 0.000 0.418 102 R N -0.929 119.645 120.500 0.123 0.000 2.073 102 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 102 R C 2.113 178.497 176.300 0.140 0.000 1.134 102 R CA 1.399 57.566 56.100 0.112 0.000 0.952 102 R CB -0.524 29.783 30.300 0.012 0.000 0.850 102 R HN 0.346 nan 8.270 nan 0.000 0.433 103 A N 0.806 123.737 122.820 0.185 0.000 1.892 103 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 103 A C 2.087 179.484 177.584 -0.312 0.000 1.188 103 A CA 1.809 53.823 52.037 -0.037 0.000 0.631 103 A CB -0.685 18.333 19.000 0.029 0.000 0.822 103 A HN 0.544 nan 8.150 nan 0.000 0.447 104 Q N -1.198 118.487 119.800 -0.191 0.000 2.096 104 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 104 Q C 2.113 177.873 176.000 -0.400 0.000 0.982 104 Q CA 1.740 57.345 55.803 -0.331 0.000 0.850 104 Q CB -0.192 28.667 28.738 0.201 0.000 0.901 104 Q HN 0.804 nan 8.270 nan 0.000 0.422 105 E N 1.363 121.532 120.200 -0.051 0.000 2.110 105 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 105 E C 1.467 177.985 176.600 -0.137 0.000 0.988 105 E CA 1.373 57.795 56.400 0.037 0.000 0.804 105 E CB 0.042 29.858 29.700 0.194 0.000 0.745 105 E HN 0.347 nan 8.360 nan 0.000 0.458 106 E N -0.537 119.548 120.200 -0.191 0.000 2.204 106 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 106 E C 1.930 178.330 176.600 -0.333 0.000 0.990 106 E CA 1.258 57.558 56.400 -0.167 0.000 0.821 106 E CB 0.186 29.809 29.700 -0.128 0.000 0.750 106 E HN 0.200 nan 8.360 nan 0.000 0.477 107 V N -0.609 118.850 119.914 -0.757 0.000 2.575 107 V HA -0.061 4.058 4.120 -0.000 0.000 0.242 107 V C 1.323 177.015 176.094 -0.669 0.000 1.045 107 V CA 0.856 62.520 62.300 -1.059 0.000 1.065 107 V CB -0.065 30.681 31.823 -1.794 0.000 0.717 107 V HN 0.384 nan 8.190 nan 0.000 0.467 108 W N 0.249 121.151 121.300 -0.663 0.000 2.940 108 W HA 0.399 5.059 4.660 -0.000 0.000 0.297 108 W C 2.198 178.439 176.519 -0.463 0.000 1.149 108 W CA 0.261 57.190 57.345 -0.694 0.000 1.564 108 W CB -0.827 27.865 29.460 -1.279 0.000 1.010 108 W HN 0.322 nan 8.180 nan 0.000 0.578 109 G N 0.878 109.582 108.800 -0.159 0.000 2.469 109 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 109 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 109 G C 1.448 176.434 174.900 0.143 0.000 1.136 109 G CA 1.172 46.347 45.100 0.125 0.000 0.759 109 G HN 0.088 nan 8.290 nan 0.000 0.562 110 E N -0.322 119.929 120.200 0.085 0.000 2.162 110 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 110 E C -0.003 176.651 176.600 0.089 0.000 0.953 110 E CA 0.329 56.782 56.400 0.087 0.000 0.849 110 E CB 0.366 30.108 29.700 0.071 0.000 0.810 110 E HN 0.310 nan 8.360 nan 0.000 0.470 111 D N 0.052 120.505 120.400 0.089 0.000 2.402 111 D HA 0.164 4.804 4.640 -0.000 0.000 0.252 111 D C -2.278 174.100 176.300 0.129 0.000 1.294 111 D CA -2.112 51.945 54.000 0.095 0.000 0.948 111 D CB 1.765 42.615 40.800 0.084 0.000 1.202 111 D HN -0.222 nan 8.370 nan 0.000 0.561 112 P HA -0.020 nan 4.420 nan 0.000 0.239 112 P C 0.926 178.174 177.300 -0.088 0.000 1.184 112 P CA 0.512 63.587 63.100 -0.040 0.000 0.760 112 P CB 0.134 31.815 31.700 -0.033 0.000 0.884 113 S N -3.017 112.711 115.700 0.047 0.000 2.577 113 S HA 0.091 4.561 4.470 -0.000 0.000 0.219 113 S C 0.699 175.353 174.600 0.090 0.000 0.962 113 S CA -0.292 57.938 58.200 0.050 0.000 0.921 113 S CB -1.238 61.995 63.200 0.055 0.000 0.789 113 S HN -0.045 nan 8.310 nan 0.000 0.497 114 T N 3.526 118.193 114.554 0.189 0.000 2.928 114 T HA 0.237 4.587 4.350 -0.000 0.000 0.305 114 T C 0.202 174.993 174.700 0.152 0.000 1.035 114 T CA 0.172 62.365 62.100 0.156 0.000 1.145 114 T CB 0.410 69.361 68.868 0.138 0.000 0.963 114 T HN 0.410 nan 8.240 nan 0.000 0.545 115 R N 1.422 121.949 120.500 0.046 0.000 2.787 115 R HA 0.719 5.059 4.340 -0.000 0.000 0.271 115 R C -0.842 175.469 176.300 0.017 0.000 0.993 115 R CA -0.867 55.238 56.100 0.008 0.000 0.993 115 R CB 1.166 31.388 30.300 -0.131 0.000 1.155 115 R HN 0.430 nan 8.270 nan 0.000 0.486 116 I N 0.146 120.722 120.570 0.011 0.000 2.647 116 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 116 I C 0.112 176.227 176.117 -0.002 0.000 1.078 116 I CA -0.345 60.883 61.300 -0.121 0.000 1.048 116 I CB 2.163 39.879 38.000 -0.473 0.000 1.239 116 I HN 0.696 nan 8.210 nan 0.000 0.421 117 S N 2.552 118.175 115.700 -0.129 0.000 2.748 117 S HA 0.970 5.440 4.470 -0.000 0.000 0.299 117 S C -0.218 174.156 174.600 -0.377 0.000 1.119 117 S CA -0.310 57.868 58.200 -0.037 0.000 0.997 117 S CB 1.665 64.873 63.200 0.014 0.000 1.223 117 S HN 0.886 nan 8.310 nan 0.000 0.541 118 S N -0.925 114.663 115.700 -0.186 0.000 2.587 118 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 118 S C -1.185 173.313 174.600 -0.170 0.000 1.154 118 S CA -0.514 57.472 58.200 -0.356 0.000 0.824 118 S CB 1.174 63.968 63.200 -0.676 0.000 1.118 118 S HN 1.452 nan 8.310 nan 0.000 0.462 119 S N 0.661 116.205 115.700 -0.261 0.000 2.673 119 S HA 0.488 4.958 4.470 -0.000 0.000 0.256 119 S C -1.020 173.625 174.600 0.075 0.000 1.141 119 S CA -0.562 57.660 58.200 0.035 0.000 1.109 119 S CB 0.196 63.519 63.200 0.205 0.000 1.101 119 S HN 0.661 nan 8.310 nan 0.000 0.471 120 Y N 2.631 123.159 120.300 0.380 0.000 2.475 120 Y HA 0.395 4.945 4.550 -0.000 0.000 0.289 120 Y C 1.740 177.921 175.900 0.468 0.000 1.121 120 Y CA 0.546 58.892 58.100 0.410 0.000 1.257 120 Y CB -0.293 38.426 38.460 0.431 0.000 1.026 120 Y HN 0.797 nan 8.280 nan 0.000 0.555 121 A N 2.579 125.734 122.820 0.559 0.000 2.498 121 A HA 0.152 4.472 4.320 -0.000 0.000 0.239 121 A C -2.108 175.776 177.584 0.500 0.000 1.068 121 A CA -1.076 51.231 52.037 0.450 0.000 0.766 121 A CB -0.498 18.672 19.000 0.282 0.000 1.003 121 A HN 0.050 nan 8.150 nan 0.000 0.497 122 P HA 0.143 nan 4.420 nan 0.000 0.256 122 P C -0.233 177.130 177.300 0.105 0.000 1.688 122 P CA 0.519 63.824 63.100 0.341 0.000 1.162 122 P CB 0.110 32.041 31.700 0.385 0.000 1.870 123 M N 0.917 120.450 119.600 -0.112 0.000 2.405 123 M HA 0.305 4.785 4.480 -0.000 0.000 0.292 123 M C 0.852 176.539 176.300 -1.022 0.000 1.111 123 M CA 0.130 55.081 55.300 -0.581 0.000 0.979 123 M CB 1.019 33.218 32.600 -0.668 0.000 1.426 123 M HN 0.268 nan 8.290 nan 0.000 0.509 124 G N 0.184 108.532 108.800 -0.755 0.000 2.731 124 G HA2 0.853 4.813 3.960 -0.000 0.000 0.309 124 G HA3 0.853 4.813 3.960 -0.000 0.000 0.309 124 G C -2.182 172.700 174.900 -0.031 0.000 1.273 124 G CA -0.252 44.510 45.100 -0.563 0.000 0.798 124 G HN 0.211 nan 8.290 nan 0.000 0.509 125 A N -1.964 120.865 122.820 0.016 0.000 2.610 125 A HA 0.886 5.206 4.320 -0.000 0.000 0.291 125 A C -0.403 177.077 177.584 -0.173 0.000 1.086 125 A CA 0.079 52.100 52.037 -0.027 0.000 0.677 125 A CB 1.398 20.373 19.000 -0.041 0.000 1.278 125 A HN 2.065 nan 8.150 nan 0.000 0.414 126 G N -0.219 108.444 108.800 -0.229 0.000 2.470 126 G HA2 0.588 4.548 3.960 -0.000 0.000 0.320 126 G HA3 0.588 4.548 3.960 -0.000 0.000 0.320 126 G C -1.036 173.854 174.900 -0.017 0.000 1.245 126 G CA -0.401 44.521 45.100 -0.298 0.000 0.935 126 G HN 1.006 nan 8.290 nan 0.000 0.476 127 V N 2.503 122.446 119.914 0.048 0.000 2.483 127 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 127 V C 0.455 176.644 176.094 0.159 0.000 1.035 127 V CA -0.800 61.555 62.300 0.093 0.000 0.896 127 V CB 1.745 33.596 31.823 0.047 0.000 0.986 127 V HN 0.579 nan 8.190 nan 0.000 0.447 128 V N 5.837 125.834 119.914 0.139 0.000 2.585 128 V HA 0.371 4.491 4.120 -0.000 0.000 0.296 128 V C 0.279 176.384 176.094 0.018 0.000 1.035 128 V CA 0.380 62.713 62.300 0.055 0.000 1.084 128 V CB 0.820 32.661 31.823 0.030 0.000 0.953 128 V HN 0.825 nan 8.190 nan 0.000 0.483 129 V N 1.231 121.137 119.914 -0.013 0.000 3.202 129 V HA 0.603 4.722 4.120 -0.000 0.000 0.306 129 V C -0.729 175.379 176.094 0.023 0.000 1.283 129 V CA -1.298 61.020 62.300 0.029 0.000 1.065 129 V CB 2.005 33.883 31.823 0.091 0.000 1.079 129 V HN 0.568 nan 8.190 nan 0.000 0.448 130 D N 1.811 122.222 120.400 0.020 0.000 2.536 130 D HA 0.422 5.062 4.640 -0.000 0.000 0.260 130 D C 1.238 177.587 176.300 0.083 0.000 1.270 130 D CA 2.438 56.444 54.000 0.010 0.000 0.934 130 D CB 0.133 40.914 40.800 -0.032 0.000 1.129 130 D HN 1.668 nan 8.370 nan 0.000 0.533 131 G N 1.321 110.167 108.800 0.076 0.000 2.136 131 G HA2 0.004 3.964 3.960 -0.000 0.000 0.242 131 G HA3 0.004 3.964 3.960 -0.000 0.000 0.242 131 G C 0.698 175.722 174.900 0.207 0.000 0.989 131 G CA 0.160 45.357 45.100 0.162 0.000 0.682 131 G HN 1.080 nan 8.290 nan 0.000 0.522 132 G N -1.438 107.328 108.800 -0.057 0.000 2.591 132 G HA2 0.583 4.543 3.960 -0.000 0.000 0.104 132 G HA3 0.583 4.543 3.960 -0.000 0.000 0.104 132 G C -1.095 173.299 174.900 -0.843 0.000 1.097 132 G CA 0.142 44.938 45.100 -0.507 0.000 1.076 132 G HN 1.024 nan 8.290 nan 0.000 0.485 133 Y N -1.172 119.054 120.300 -0.123 0.000 2.571 133 Y HA 0.715 5.265 4.550 -0.000 0.000 0.341 133 Y C -0.675 175.199 175.900 -0.044 0.000 1.076 133 Y CA -0.846 57.230 58.100 -0.039 0.000 1.029 133 Y CB 2.270 40.727 38.460 -0.005 0.000 1.308 133 Y HN 0.544 nan 8.280 nan 0.000 0.461 134 L N 2.640 123.954 121.223 0.150 0.000 2.276 134 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 134 L C -1.255 175.601 176.870 -0.024 0.000 1.024 134 L CA -0.472 54.422 54.840 0.091 0.000 0.826 134 L CB 0.802 42.922 42.059 0.102 0.000 1.211 134 L HN 0.504 nan 8.230 nan 0.000 0.422 135 V N 5.673 125.534 119.914 -0.088 0.000 2.427 135 V HA 0.546 4.666 4.120 -0.000 0.000 0.286 135 V C -0.171 175.907 176.094 -0.027 0.000 1.034 135 V CA -0.636 61.554 62.300 -0.184 0.000 0.893 135 V CB 1.391 32.997 31.823 -0.361 0.000 0.982 135 V HN 0.776 nan 8.190 nan 0.000 0.452 136 N N 2.817 121.521 118.700 0.008 0.000 2.260 136 N HA 0.799 5.538 4.740 -0.000 0.000 0.293 136 N C -0.206 175.301 175.510 -0.004 0.000 1.058 136 N CA -0.026 53.045 53.050 0.035 0.000 0.824 136 N CB 2.628 41.110 38.487 -0.009 0.000 1.551 136 N HN 0.977 nan 8.380 nan 0.000 0.475 137 G N -0.452 108.329 108.800 -0.031 0.000 2.320 137 G HA2 0.244 4.204 3.960 -0.000 0.000 0.297 137 G HA3 0.244 4.204 3.960 -0.000 0.000 0.297 137 G C -1.834 172.881 174.900 -0.308 0.000 1.344 137 G CA -0.432 44.415 45.100 -0.421 0.000 0.851 137 G HN 0.319 nan 8.290 nan 0.000 0.567 138 S N 0.080 115.478 115.700 -0.502 0.000 2.733 138 S HA 0.593 5.063 4.470 -0.000 0.000 0.307 138 S C -1.119 173.346 174.600 -0.225 0.000 1.127 138 S CA -0.543 57.552 58.200 -0.176 0.000 1.097 138 S CB 0.301 63.442 63.200 -0.098 0.000 1.003 138 S HN 0.437 nan 8.310 nan 0.000 0.477 139 W N 5.248 126.564 121.300 0.026 0.000 2.349 139 W HA 0.308 4.968 4.660 -0.000 0.000 0.309 139 W C 0.316 176.884 176.519 0.082 0.000 1.083 139 W CA -0.857 56.518 57.345 0.050 0.000 1.224 139 W CB 1.189 30.655 29.460 0.010 0.000 1.256 139 W HN 0.707 nan 8.180 nan 0.000 0.461 140 N N 0.622 119.514 118.700 0.320 0.000 2.538 140 N HA 0.188 4.928 4.740 -0.000 0.000 0.292 140 N C -0.265 175.499 175.510 0.423 0.000 1.262 140 N CA -0.641 52.601 53.050 0.320 0.000 0.976 140 N CB 0.050 38.742 38.487 0.343 0.000 1.161 140 N HN 0.477 nan 8.380 nan 0.000 0.598 141 W N -1.675 119.705 121.300 0.134 0.000 5.770 141 W HA -0.197 4.463 4.660 -0.000 0.000 0.389 141 W C -0.051 176.515 176.519 0.080 0.000 1.469 141 W CA 0.681 58.083 57.345 0.094 0.000 0.975 141 W CB -1.703 27.875 29.460 0.196 0.000 2.622 141 W HN 0.482 nan 8.180 nan 0.000 1.500 142 S N 1.260 117.044 115.700 0.139 0.000 3.483 142 S HA 0.352 4.822 4.470 -0.000 0.000 0.274 142 S C 0.709 175.340 174.600 0.053 0.000 1.289 142 S CA -0.218 58.053 58.200 0.117 0.000 0.938 142 S CB -0.066 63.156 63.200 0.036 0.000 1.453 142 S HN 0.167 nan 8.310 nan 0.000 0.494 143 S N 2.652 118.452 115.700 0.167 0.000 2.593 143 S HA 0.261 4.731 4.470 -0.000 0.000 0.300 143 S C 1.500 176.195 174.600 0.159 0.000 1.267 143 S CA 0.530 58.822 58.200 0.154 0.000 1.065 143 S CB 0.258 63.724 63.200 0.443 0.000 0.807 143 S HN 1.198 nan 8.310 nan 0.000 0.499 144 G N 1.304 110.167 108.800 0.104 0.000 2.168 144 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.257 144 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.257 144 G C 1.044 176.026 174.900 0.136 0.000 0.997 144 G CA 0.483 45.691 45.100 0.179 0.000 0.708 144 G HN 1.286 nan 8.290 nan 0.000 0.520 145 C N -1.448 117.885 119.300 0.055 0.000 2.410 145 C HA 0.042 4.502 4.460 -0.000 0.000 0.281 145 C C 1.937 176.935 174.990 0.014 0.000 1.318 145 C CA 1.175 60.217 59.018 0.039 0.000 1.776 145 C CB -0.475 27.270 27.740 0.009 0.000 1.942 145 C HN 0.470 nan 8.230 nan 0.000 0.508 146 D N -0.102 120.263 120.400 -0.058 0.000 2.371 146 D HA -0.051 4.589 4.640 -0.000 0.000 0.221 146 D C 1.106 177.229 176.300 -0.295 0.000 0.986 146 D CA 0.991 54.882 54.000 -0.183 0.000 0.899 146 D CB -0.405 40.228 40.800 -0.279 0.000 0.902 146 D HN 0.729 nan 8.370 nan 0.000 0.530 147 H N -0.789 118.293 119.070 0.019 0.000 2.512 147 H HA 0.503 5.059 4.556 -0.000 0.000 0.276 147 H C 0.123 175.447 175.328 -0.007 0.000 1.126 147 H CA -0.121 55.932 56.048 0.010 0.000 1.060 147 H CB 0.868 30.647 29.762 0.028 0.000 1.646 147 H HN -0.024 nan 8.280 nan 0.000 0.571 148 A N 0.550 123.419 122.820 0.081 0.000 2.386 148 A HA 0.517 4.837 4.320 -0.000 0.000 0.308 148 A C 0.615 178.212 177.584 0.022 0.000 1.128 148 A CA -0.320 51.751 52.037 0.056 0.000 0.789 148 A CB 1.180 20.217 19.000 0.061 0.000 1.325 148 A HN 0.177 nan 8.150 nan 0.000 0.437 149 S N -1.720 113.993 115.700 0.023 0.000 2.819 149 S HA 0.373 4.843 4.470 -0.000 0.000 0.249 149 S C -0.643 173.807 174.600 -0.250 0.000 1.030 149 S CA -0.293 57.847 58.200 -0.100 0.000 1.052 149 S CB -0.299 62.833 63.200 -0.113 0.000 1.017 149 S HN 0.623 nan 8.310 nan 0.000 0.576 150 W N 0.286 121.499 121.300 -0.145 0.000 3.029 150 W HA 0.750 5.410 4.660 -0.000 0.000 0.339 150 W C -0.330 176.030 176.519 -0.265 0.000 1.198 150 W CA -0.485 56.736 57.345 -0.207 0.000 1.148 150 W CB 1.567 30.777 29.460 -0.417 0.000 1.451 150 W HN -0.040 nan 8.180 nan 0.000 0.564 151 T N 1.136 115.611 114.554 -0.132 0.000 2.923 151 T HA 0.612 4.962 4.350 -0.000 0.000 0.311 151 T C -1.705 172.654 174.700 -0.568 0.000 1.183 151 T CA -0.599 61.237 62.100 -0.440 0.000 1.020 151 T CB 0.438 68.960 68.868 -0.575 0.000 1.165 151 T HN 0.071 nan 8.240 nan 0.000 0.482 152 F N 3.013 122.698 119.950 -0.442 0.000 2.385 152 F HA 0.623 5.150 4.527 -0.000 0.000 0.336 152 F C 0.493 175.974 175.800 -0.532 0.000 1.100 152 F CA -0.725 57.011 58.000 -0.439 0.000 1.116 152 F CB 1.530 40.262 39.000 -0.446 0.000 1.166 152 F HN 0.354 nan 8.300 nan 0.000 0.511 153 V N 0.095 119.825 119.914 -0.307 0.000 2.656 153 V HA 0.976 5.096 4.120 -0.000 0.000 0.307 153 V C -0.226 175.711 176.094 -0.262 0.000 1.051 153 V CA -0.872 60.962 62.300 -0.778 0.000 0.893 153 V CB 1.160 31.901 31.823 -1.802 0.000 0.999 153 V HN 0.904 nan 8.190 nan 0.000 0.426 154 G N 1.357 110.144 108.800 -0.021 0.000 2.389 154 G HA2 0.866 4.826 3.960 -0.000 0.000 0.328 154 G HA3 0.866 4.826 3.960 -0.000 0.000 0.328 154 G C -0.028 175.088 174.900 0.361 0.000 1.133 154 G CA -0.260 45.037 45.100 0.329 0.000 0.891 154 G HN 1.820 nan 8.290 nan 0.000 0.485 155 G N 1.267 110.017 108.800 -0.083 0.000 2.321 155 G HA2 0.555 4.515 3.960 -0.000 0.000 0.298 155 G HA3 0.555 4.515 3.960 -0.000 0.000 0.298 155 G C -3.441 170.998 174.900 -0.768 0.000 1.385 155 G CA -0.700 44.171 45.100 -0.383 0.000 0.856 155 G HN 0.614 nan 8.290 nan 0.000 0.584 156 P HA 0.502 nan 4.420 nan 0.000 0.279 156 P C -0.360 176.873 177.300 -0.112 0.000 1.252 156 P CA -0.406 62.492 63.100 -0.336 0.000 0.811 156 P CB 1.801 33.452 31.700 -0.083 0.000 1.035 157 V N 3.796 123.641 119.914 -0.115 0.000 2.383 157 V HA 0.202 4.322 4.120 -0.000 0.000 0.275 157 V C 0.534 176.615 176.094 -0.021 0.000 1.036 157 V CA -0.486 61.739 62.300 -0.124 0.000 0.889 157 V CB 0.631 32.258 31.823 -0.326 0.000 0.985 157 V HN 0.361 nan 8.190 nan 0.000 0.459 158 I N 5.387 125.963 120.570 0.010 0.000 2.353 158 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 158 I C 0.062 176.203 176.117 0.040 0.000 0.992 158 I CA -0.352 60.962 61.300 0.025 0.000 1.268 158 I CB 1.374 39.384 38.000 0.018 0.000 1.387 158 I HN 0.580 nan 8.210 nan 0.000 0.478 159 K N 5.972 126.394 120.400 0.037 0.000 2.413 159 K HA 0.209 4.529 4.320 -0.000 0.000 0.257 159 K C -0.602 176.014 176.600 0.027 0.000 0.946 159 K CA -0.402 55.906 56.287 0.035 0.000 0.823 159 K CB 1.018 33.539 32.500 0.036 0.000 1.109 159 K HN 0.546 nan 8.250 nan 0.000 0.427 160 D N 3.572 123.986 120.400 0.023 0.000 2.702 160 D HA -0.241 4.399 4.640 -0.000 0.000 0.233 160 D C 0.684 176.995 176.300 0.018 0.000 1.164 160 D CA 1.736 55.747 54.000 0.018 0.000 0.638 160 D CB -0.868 39.942 40.800 0.017 0.000 1.041 160 D HN 1.092 nan 8.370 nan 0.000 0.422 161 G N -0.104 108.708 108.800 0.019 0.000 2.397 161 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.211 161 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.211 161 G C 0.285 175.199 174.900 0.022 0.000 1.077 161 G CA 0.172 45.283 45.100 0.018 0.000 0.649 161 G HN 0.694 nan 8.290 nan 0.000 0.511 162 R N 1.193 121.709 120.500 0.026 0.000 2.711 162 R HA 0.689 5.029 4.340 -0.000 0.000 0.284 162 R C -2.971 173.351 176.300 0.037 0.000 0.968 162 R CA -2.057 54.062 56.100 0.031 0.000 0.924 162 R CB 2.088 32.406 30.300 0.031 0.000 1.162 162 R HN 0.171 nan 8.270 nan 0.000 0.465 163 P HA -0.045 nan 4.420 nan 0.000 0.268 163 P C 0.480 177.815 177.300 0.057 0.000 1.204 163 P CA -0.293 62.841 63.100 0.057 0.000 0.768 163 P CB 1.227 32.980 31.700 0.089 0.000 0.842 164 V N -1.705 118.239 119.914 0.051 0.000 3.432 164 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 164 V C 0.018 176.149 176.094 0.062 0.000 1.464 164 V CA 0.250 62.581 62.300 0.051 0.000 1.046 164 V CB 0.212 32.061 31.823 0.043 0.000 0.887 164 V HN 0.382 nan 8.190 nan 0.000 0.441 165 D N -0.931 119.512 120.400 0.072 0.000 2.809 165 D HA 0.503 5.143 4.640 -0.000 0.000 0.336 165 D C -2.015 174.390 176.300 0.175 0.000 1.367 165 D CA -0.267 53.801 54.000 0.112 0.000 0.815 165 D CB 2.250 43.100 40.800 0.084 0.000 1.381 165 D HN 0.069 nan 8.370 nan 0.000 0.471 166 F N -0.287 119.685 119.950 0.035 0.000 2.654 166 F HA 0.600 5.127 4.527 -0.000 0.000 0.314 166 F C 0.019 175.670 175.800 -0.248 0.000 1.116 166 F CA 0.488 58.437 58.000 -0.085 0.000 1.017 166 F CB 1.664 40.549 39.000 -0.192 0.000 1.285 166 F HN 0.529 nan 8.300 nan 0.000 0.448 167 G N 1.726 110.375 108.800 -0.252 0.000 2.435 167 G HA2 0.450 4.410 3.960 -0.000 0.000 0.228 167 G HA3 0.450 4.410 3.960 -0.000 0.000 0.228 167 G C -1.844 172.888 174.900 -0.281 0.000 1.198 167 G CA -0.606 44.235 45.100 -0.432 0.000 0.948 167 G HN 0.656 nan 8.290 nan 0.000 0.487 168 S N -0.380 115.042 115.700 -0.463 0.000 2.500 168 S HA 0.753 5.223 4.470 -0.000 0.000 0.301 168 S C -1.446 172.982 174.600 -0.287 0.000 1.092 168 S CA -0.343 57.749 58.200 -0.179 0.000 1.030 168 S CB 1.350 64.515 63.200 -0.057 0.000 1.031 168 S HN 0.418 nan 8.310 nan 0.000 0.483 169 F N 2.015 122.006 119.950 0.069 0.000 2.436 169 F HA 0.509 5.036 4.527 -0.000 0.000 0.340 169 F C -0.155 175.683 175.800 0.063 0.000 1.113 169 F CA -0.946 57.108 58.000 0.091 0.000 1.022 169 F CB 1.052 40.037 39.000 -0.025 0.000 1.128 169 F HN 0.329 nan 8.300 nan 0.000 0.466 170 L N 5.767 127.119 121.223 0.215 0.000 2.257 170 L HA 0.599 4.939 4.340 -0.000 0.000 0.290 170 L C -0.877 176.066 176.870 0.121 0.000 1.044 170 L CA -0.135 54.705 54.840 -0.000 0.000 0.810 170 L CB 0.045 41.909 42.059 -0.324 0.000 1.193 170 L HN 0.452 nan 8.230 nan 0.000 0.425 171 I N 6.817 127.457 120.570 0.117 0.000 2.545 171 I HA 0.500 4.669 4.170 -0.000 0.000 0.292 171 I C -2.349 173.804 176.117 0.059 0.000 1.040 171 I CA -1.974 59.401 61.300 0.125 0.000 1.068 171 I CB 2.322 40.362 38.000 0.067 0.000 1.251 171 I HN 0.475 nan 8.210 nan 0.000 0.424 172 P HA 0.315 nan 4.420 nan 0.000 0.284 172 P C 0.230 177.094 177.300 -0.727 0.000 1.258 172 P CA -0.663 61.762 63.100 -1.126 0.000 0.824 172 P CB 1.072 31.874 31.700 -1.497 0.000 1.038 173 R N 2.286 122.291 120.500 -0.825 0.000 2.190 173 R HA -0.228 4.112 4.340 -0.000 0.000 0.255 173 R C 1.909 177.650 176.300 -0.932 0.000 1.143 173 R CA 2.818 58.357 56.100 -0.935 0.000 0.965 173 R CB -1.778 28.193 30.300 -0.549 0.000 0.889 173 R HN 0.613 nan 8.270 nan 0.000 0.448 174 S N -0.949 114.384 115.700 -0.612 0.000 2.481 174 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 174 S C 1.138 175.536 174.600 -0.336 0.000 0.996 174 S CA 1.001 58.953 58.200 -0.412 0.000 0.942 174 S CB -0.022 62.999 63.200 -0.297 0.000 0.768 174 S HN 0.516 nan 8.310 nan 0.000 0.520 175 E N 0.321 120.309 120.200 -0.352 0.000 2.465 175 E HA 0.231 4.581 4.350 -0.000 0.000 0.195 175 E C -0.641 175.946 176.600 -0.022 0.000 1.028 175 E CA -0.381 55.932 56.400 -0.145 0.000 0.899 175 E CB 0.333 29.993 29.700 -0.067 0.000 1.032 175 E HN 0.882 nan 8.360 nan 0.000 0.468 176 Y N -2.195 118.047 120.300 -0.096 0.000 2.588 176 Y HA 0.540 5.090 4.550 -0.000 0.000 0.343 176 Y C -0.878 174.993 175.900 -0.048 0.000 1.065 176 Y CA -1.604 56.464 58.100 -0.054 0.000 1.038 176 Y CB 0.884 39.312 38.460 -0.053 0.000 1.297 176 Y HN -0.277 nan 8.280 nan 0.000 0.467 177 E N 2.071 122.393 120.200 0.203 0.000 2.191 177 E HA 0.510 4.860 4.350 -0.000 0.000 0.278 177 E C -1.280 175.432 176.600 0.187 0.000 0.972 177 E CA -0.873 55.597 56.400 0.116 0.000 0.804 177 E CB 1.216 30.960 29.700 0.074 0.000 1.110 177 E HN 0.738 nan 8.360 nan 0.000 0.394 178 I N 4.530 125.173 120.570 0.122 0.000 2.304 178 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 178 I C -0.135 176.022 176.117 0.067 0.000 1.018 178 I CA -0.400 60.963 61.300 0.104 0.000 1.260 178 I CB 0.942 38.985 38.000 0.071 0.000 1.390 178 I HN 0.269 nan 8.210 nan 0.000 0.475 179 K N 4.768 125.212 120.400 0.074 0.000 2.240 179 K HA 0.202 4.522 4.320 -0.000 0.000 0.271 179 K C -0.508 176.135 176.600 0.071 0.000 1.018 179 K CA -0.746 55.584 56.287 0.071 0.000 0.874 179 K CB 1.301 33.849 32.500 0.080 0.000 1.098 179 K HN 0.389 nan 8.250 nan 0.000 0.458 180 D N 3.309 123.754 120.400 0.074 0.000 2.338 180 D HA 0.050 4.690 4.640 -0.000 0.000 0.255 180 D C 0.240 176.627 176.300 0.144 0.000 1.237 180 D CA -0.134 53.908 54.000 0.071 0.000 0.883 180 D CB 0.971 41.810 40.800 0.065 0.000 1.087 180 D HN 0.355 nan 8.370 nan 0.000 0.485 181 V N 2.422 122.411 119.914 0.126 0.000 3.276 181 V HA 0.301 4.421 4.120 -0.000 0.000 0.319 181 V C 0.248 176.432 176.094 0.149 0.000 1.476 181 V CA -0.990 61.441 62.300 0.218 0.000 1.097 181 V CB -0.440 31.498 31.823 0.192 0.000 0.988 181 V HN 0.533 nan 8.190 nan 0.000 0.473 182 W N 2.437 123.486 121.300 -0.418 0.000 2.247 182 W HA 0.518 5.178 4.660 0.000 0.000 0.394 182 W C -1.481 174.596 176.519 -0.737 0.000 0.939 182 W CA -0.441 56.617 57.345 -0.478 0.000 1.548 182 W CB 0.545 29.761 29.460 -0.408 0.000 1.610 182 W HN 0.440 nan 8.180 nan 0.000 0.336 183 Y N 4.153 124.260 120.300 -0.322 0.000 2.594 183 Y HA 0.279 4.829 4.550 0.000 0.000 0.338 183 Y C 0.163 175.802 175.900 -0.436 0.000 1.019 183 Y CA -0.811 57.104 58.100 -0.309 0.000 1.306 183 Y CB 0.291 38.663 38.460 -0.145 0.000 1.094 183 Y HN 0.068 nan 8.280 nan 0.000 0.534 184 V N -1.452 118.143 119.914 -0.532 0.000 3.167 184 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 184 V C -0.071 175.802 176.094 -0.368 0.000 1.207 184 V CA -0.848 61.109 62.300 -0.571 0.000 1.059 184 V CB 1.708 32.858 31.823 -1.121 0.000 1.079 184 V HN 0.236 nan 8.190 nan 0.000 0.446 185 V N 0.629 120.372 119.914 -0.284 0.000 2.951 185 V HA 0.530 4.650 4.120 -0.000 0.000 0.255 185 V C 0.908 176.892 176.094 -0.184 0.000 1.088 185 V CA 1.857 64.041 62.300 -0.193 0.000 1.109 185 V CB 0.078 31.801 31.823 -0.167 0.000 0.724 185 V HN 1.394 nan 8.190 nan 0.000 0.471 186 G N -2.131 106.545 108.800 -0.208 0.000 2.682 186 G HA2 0.483 4.443 3.960 -0.000 0.000 0.290 186 G HA3 0.483 4.443 3.960 -0.000 0.000 0.290 186 G C -0.383 174.452 174.900 -0.108 0.000 1.425 186 G CA -0.487 44.528 45.100 -0.143 0.000 0.807 186 G HN 0.152 nan 8.290 nan 0.000 0.482 187 L N -0.535 120.659 121.223 -0.048 0.000 3.737 187 L HA -0.244 4.096 4.340 -0.000 0.000 0.418 187 L C 2.241 179.240 176.870 0.215 0.000 1.216 187 L CA 0.221 55.071 54.840 0.017 0.000 0.915 187 L CB -0.706 41.295 42.059 -0.098 0.000 1.834 187 L HN 0.705 nan 8.230 nan 0.000 0.943 188 R N 0.056 120.615 120.500 0.099 0.000 2.148 188 R HA -0.080 4.260 4.340 -0.000 0.000 0.227 188 R C 2.088 178.545 176.300 0.262 0.000 1.103 188 R CA 1.261 57.439 56.100 0.130 0.000 0.983 188 R CB -0.187 30.092 30.300 -0.035 0.000 0.874 188 R HN 0.581 nan 8.270 nan 0.000 0.451 189 G N 0.333 109.228 108.800 0.160 0.000 2.848 189 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.208 189 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.208 189 G C 1.314 176.278 174.900 0.107 0.000 1.152 189 G CA 0.762 45.934 45.100 0.121 0.000 0.789 189 G HN 0.399 nan 8.290 nan 0.000 0.531 190 T N -2.478 112.132 114.554 0.095 0.000 3.067 190 T HA 0.268 4.618 4.350 -0.000 0.000 0.261 190 T C 1.850 176.400 174.700 -0.251 0.000 1.110 190 T CA 0.800 62.888 62.100 -0.021 0.000 1.113 190 T CB -0.165 68.674 68.868 -0.049 0.000 0.917 190 T HN 1.089 nan 8.240 nan 0.000 0.499 191 G N 1.501 110.049 108.800 -0.420 0.000 2.393 191 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.299 191 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.299 191 G C 0.109 174.577 174.900 -0.719 0.000 0.990 191 G CA 0.281 45.090 45.100 -0.484 0.000 1.118 191 G HN 0.619 nan 8.290 nan 0.000 0.513 192 S N 0.329 115.082 115.700 -1.577 0.000 4.120 192 S HA 0.247 4.717 4.470 -0.000 0.000 0.196 192 S C 0.967 175.091 174.600 -0.793 0.000 1.447 192 S CA -0.326 57.147 58.200 -1.213 0.000 0.939 192 S CB 0.030 62.173 63.200 -1.761 0.000 1.496 192 S HN 0.707 nan 8.310 nan 0.000 0.460 193 N N 0.773 119.253 118.700 -0.366 0.000 2.366 193 N HA 0.305 5.045 4.740 -0.000 0.000 0.277 193 N C -0.123 175.379 175.510 -0.013 0.000 1.275 193 N CA -0.226 52.749 53.050 -0.125 0.000 0.964 193 N CB 0.452 38.898 38.487 -0.068 0.000 1.167 193 N HN 0.131 nan 8.380 nan 0.000 0.568 194 T N 0.952 115.539 114.554 0.055 0.000 2.794 194 T HA 0.418 4.768 4.350 -0.000 0.000 0.280 194 T C -0.560 174.205 174.700 0.109 0.000 0.987 194 T CA -0.523 61.642 62.100 0.107 0.000 0.993 194 T CB 0.303 69.245 68.868 0.122 0.000 0.939 194 T HN 0.169 nan 8.240 nan 0.000 0.449 195 L N 3.328 124.630 121.223 0.131 0.000 2.272 195 L HA 0.622 4.962 4.340 -0.000 0.000 0.289 195 L C -0.444 176.541 176.870 0.192 0.000 1.032 195 L CA -1.043 53.861 54.840 0.105 0.000 0.810 195 L CB 1.215 43.216 42.059 -0.096 0.000 1.205 195 L HN 0.275 nan 8.230 nan 0.000 0.422 196 V N 4.556 124.582 119.914 0.186 0.000 2.370 196 V HA 0.402 4.521 4.120 -0.000 0.000 0.283 196 V C -0.025 176.188 176.094 0.198 0.000 1.023 196 V CA -0.537 61.868 62.300 0.175 0.000 0.857 196 V CB 2.158 34.049 31.823 0.113 0.000 0.985 196 V HN 0.459 nan 8.190 nan 0.000 0.443 197 V N 5.415 125.459 119.914 0.217 0.000 2.407 197 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 197 V C -0.160 176.013 176.094 0.131 0.000 1.018 197 V CA -0.809 61.610 62.300 0.200 0.000 0.842 197 V CB 1.660 33.646 31.823 0.271 0.000 0.996 197 V HN 0.807 nan 8.190 nan 0.000 0.426 198 K N 3.034 123.488 120.400 0.088 0.000 2.463 198 K HA 0.345 4.665 4.320 -0.000 0.000 0.255 198 K C -0.753 175.875 176.600 0.047 0.000 0.942 198 K CA -0.567 55.753 56.287 0.056 0.000 0.814 198 K CB 1.086 33.611 32.500 0.041 0.000 1.122 198 K HN 0.753 nan 8.250 nan 0.000 0.425 199 D N 1.636 122.060 120.400 0.040 0.000 2.802 199 D HA -0.156 4.484 4.640 -0.000 0.000 0.229 199 D C -0.790 175.546 176.300 0.061 0.000 1.203 199 D CA 0.760 54.785 54.000 0.043 0.000 0.712 199 D CB -0.729 40.092 40.800 0.034 0.000 0.973 199 D HN 0.089 nan 8.370 nan 0.000 0.407 200 V N 1.520 121.471 119.914 0.062 0.000 2.435 200 V HA 0.369 4.489 4.120 -0.000 0.000 0.290 200 V C 0.302 176.464 176.094 0.114 0.000 1.030 200 V CA -0.978 61.371 62.300 0.081 0.000 0.881 200 V CB 1.649 33.504 31.823 0.053 0.000 0.983 200 V HN 0.197 nan 8.190 nan 0.000 0.445 201 F N 6.226 126.192 119.950 0.028 0.000 2.445 201 F HA 0.574 5.101 4.527 -0.000 0.000 0.359 201 F C -0.156 175.697 175.800 0.087 0.000 1.101 201 F CA -0.195 57.835 58.000 0.050 0.000 1.177 201 F CB 0.938 39.961 39.000 0.038 0.000 1.110 201 F HN 0.249 nan 8.300 nan 0.000 0.522 202 V N 8.442 127.960 119.914 -0.660 0.000 2.417 202 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 202 V C -2.159 173.401 176.094 -0.889 0.000 1.024 202 V CA -2.069 59.925 62.300 -0.510 0.000 0.861 202 V CB 1.341 33.185 31.823 0.036 0.000 0.985 202 V HN 0.654 nan 8.190 nan 0.000 0.436 203 P HA 0.287 nan 4.420 nan 0.000 0.272 203 P C 0.668 177.942 177.300 -0.044 0.000 1.223 203 P CA -0.306 62.651 63.100 -0.238 0.000 0.784 203 P CB 0.790 32.584 31.700 0.156 0.000 0.923 204 R N 1.295 121.856 120.500 0.101 0.000 2.127 204 R HA -0.161 4.178 4.340 -0.000 0.000 0.238 204 R C 1.972 178.416 176.300 0.240 0.000 1.134 204 R CA 1.337 57.560 56.100 0.205 0.000 0.975 204 R CB -0.632 29.739 30.300 0.119 0.000 0.865 204 R HN 0.730 nan 8.270 nan 0.000 0.447 205 H N -0.739 118.413 119.070 0.137 0.000 2.563 205 H HA 0.073 4.629 4.556 -0.000 0.000 0.272 205 H C 0.848 176.282 175.328 0.177 0.000 1.005 205 H CA 0.481 56.600 56.048 0.117 0.000 1.171 205 H CB 0.030 29.844 29.762 0.086 0.000 1.351 205 H HN 0.072 nan 8.280 nan 0.000 0.602 206 R N -0.301 120.080 120.500 -0.199 0.000 2.577 206 R HA 0.147 4.487 4.340 -0.000 0.000 0.344 206 R C -0.810 175.655 176.300 0.276 0.000 1.037 206 R CA -0.366 55.746 56.100 0.019 0.000 1.102 206 R CB 0.400 30.596 30.300 -0.174 0.000 1.313 206 R HN 0.111 nan 8.270 nan 0.000 0.561 207 F N 0.852 120.801 119.950 -0.001 0.000 2.470 207 F HA 0.552 5.079 4.527 -0.000 0.000 0.329 207 F C -1.195 174.329 175.800 -0.460 0.000 1.072 207 F CA -1.418 56.411 58.000 -0.285 0.000 0.989 207 F CB 1.285 40.021 39.000 -0.440 0.000 1.193 207 F HN -0.212 nan 8.300 nan 0.000 0.481 208 L N 4.086 124.233 121.223 -1.795 0.000 2.516 208 L HA 0.414 4.754 4.340 -0.000 0.000 0.267 208 L C -1.002 174.991 176.870 -1.461 0.000 0.957 208 L CA -0.170 53.763 54.840 -1.511 0.000 0.860 208 L CB 1.620 42.621 42.059 -1.763 0.000 1.265 208 L HN 0.616 nan 8.230 nan 0.000 0.403 209 S N 3.046 118.203 115.700 -0.904 0.000 2.565 209 S HA 0.256 4.726 4.470 -0.000 0.000 0.276 209 S C 0.913 175.410 174.600 -0.172 0.000 1.326 209 S CA -0.109 57.844 58.200 -0.411 0.000 1.045 209 S CB 0.421 63.586 63.200 -0.059 0.000 0.918 209 S HN 0.543 nan 8.310 nan 0.000 0.505 210 Y N 3.265 123.400 120.300 -0.274 0.000 2.224 210 Y HA -0.065 4.485 4.550 -0.000 0.000 0.289 210 Y C 2.303 178.102 175.900 -0.168 0.000 1.146 210 Y CA 1.183 59.131 58.100 -0.254 0.000 1.182 210 Y CB -0.681 37.696 38.460 -0.138 0.000 0.983 210 Y HN 0.687 nan 8.280 nan 0.000 0.524 211 K N -0.128 120.312 120.400 0.068 0.000 2.063 211 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 211 K C 2.205 178.779 176.600 -0.043 0.000 1.048 211 K CA 1.205 57.502 56.287 0.016 0.000 0.928 211 K CB -0.236 32.282 32.500 0.030 0.000 0.713 211 K HN 0.237 nan 8.250 nan 0.000 0.442 212 A N 0.233 123.007 122.820 -0.077 0.000 2.119 212 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 212 A C 1.874 179.373 177.584 -0.141 0.000 1.153 212 A CA 1.146 53.117 52.037 -0.109 0.000 0.692 212 A CB -0.313 18.601 19.000 -0.144 0.000 0.799 212 A HN 0.268 nan 8.150 nan 0.000 0.458 213 M N -1.266 118.234 119.600 -0.167 0.000 2.216 213 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 213 M C 2.138 178.335 176.300 -0.172 0.000 1.080 213 M CA 1.018 56.217 55.300 -0.170 0.000 1.153 213 M CB -0.416 32.043 32.600 -0.234 0.000 1.356 213 M HN 0.502 nan 8.290 nan 0.000 0.432 214 N N 0.783 119.391 118.700 -0.153 0.000 2.069 214 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 214 N C 1.010 176.290 175.510 -0.382 0.000 1.031 214 N CA 1.691 54.622 53.050 -0.199 0.000 0.852 214 N CB -0.059 38.385 38.487 -0.073 0.000 1.018 214 N HN 0.247 nan 8.380 nan 0.000 0.423 215 D N 0.061 120.321 120.400 -0.232 0.000 2.182 215 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 215 D C 0.197 176.398 176.300 -0.165 0.000 0.986 215 D CA 1.063 54.964 54.000 -0.165 0.000 0.847 215 D CB -0.260 40.503 40.800 -0.062 0.000 0.942 215 D HN 0.412 nan 8.370 nan 0.000 0.467 216 H N -1.809 117.262 119.070 0.000 0.000 2.969 216 H HA -0.126 4.429 4.556 -0.000 0.000 0.269 216 H C 1.105 176.420 175.328 -0.020 0.000 1.230 216 H CA 1.209 57.255 56.048 -0.004 0.000 1.123 216 H CB -2.477 27.294 29.762 0.015 0.000 1.289 216 H HN 0.357 nan 8.280 nan 0.000 0.364 217 T N -2.928 111.643 114.554 0.028 0.000 3.086 217 T HA 0.538 4.888 4.350 -0.000 0.000 0.250 217 T C 1.187 175.866 174.700 -0.036 0.000 1.074 217 T CA 0.343 62.445 62.100 0.003 0.000 0.988 217 T CB 0.390 69.252 68.868 -0.009 0.000 0.988 217 T HN 0.611 nan 8.240 nan 0.000 0.530 218 A N 1.112 123.891 122.820 -0.068 0.000 2.540 218 A HA 0.568 4.887 4.320 -0.000 0.000 0.239 218 A C 1.786 179.309 177.584 -0.101 0.000 1.061 218 A CA 0.093 52.050 52.037 -0.134 0.000 0.758 218 A CB -0.234 18.649 19.000 -0.195 0.000 0.991 218 A HN 0.410 nan 8.150 nan 0.000 0.502 219 G N 2.320 111.053 108.800 -0.112 0.000 2.442 219 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.219 219 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.219 219 G C 1.326 176.199 174.900 -0.046 0.000 1.141 219 G CA 1.141 46.205 45.100 -0.060 0.000 0.763 219 G HN 1.192 nan 8.290 nan 0.000 0.554 220 G N 0.478 109.239 108.800 -0.064 0.000 2.559 220 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.216 220 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.216 220 G C 1.657 176.508 174.900 -0.081 0.000 1.126 220 G CA 0.264 45.332 45.100 -0.055 0.000 0.778 220 G HN 0.439 nan 8.290 nan 0.000 0.543 221 L N 0.394 121.576 121.223 -0.069 0.000 2.275 221 L HA 0.007 4.346 4.340 -0.000 0.000 0.215 221 L C 3.254 180.110 176.870 -0.023 0.000 1.119 221 L CA 0.712 55.528 54.840 -0.040 0.000 0.790 221 L CB -0.186 41.872 42.059 -0.003 0.000 0.919 221 L HN 0.286 nan 8.230 nan 0.000 0.443 222 A N -0.276 122.530 122.820 -0.024 0.000 1.877 222 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 222 A C 2.322 179.890 177.584 -0.026 0.000 1.186 222 A CA 2.389 54.414 52.037 -0.019 0.000 0.620 222 A CB -0.743 18.247 19.000 -0.016 0.000 0.822 222 A HN 0.389 nan 8.150 nan 0.000 0.443 223 T N -0.118 114.413 114.554 -0.038 0.000 3.044 223 T HA 0.048 4.398 4.350 -0.000 0.000 0.255 223 T C 0.430 175.096 174.700 -0.057 0.000 1.073 223 T CA 0.291 62.358 62.100 -0.054 0.000 1.125 223 T CB -0.118 68.705 68.868 -0.074 0.000 0.908 223 T HN 0.316 nan 8.240 nan 0.000 0.480 224 N N 2.511 121.173 118.700 -0.064 0.000 2.918 224 N HA 0.215 4.955 4.740 -0.000 0.000 0.247 224 N C 0.583 176.126 175.510 0.055 0.000 1.117 224 N CA -0.081 52.929 53.050 -0.067 0.000 1.005 224 N CB 0.949 39.256 38.487 -0.300 0.000 1.297 224 N HN 0.347 nan 8.380 nan 0.000 0.513 225 S N -0.974 114.776 115.700 0.083 0.000 2.524 225 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 225 S C 1.114 175.791 174.600 0.129 0.000 0.987 225 S CA -0.572 57.678 58.200 0.083 0.000 0.909 225 S CB 0.220 63.438 63.200 0.031 0.000 0.781 225 S HN 0.499 nan 8.310 nan 0.000 0.521 226 A N 3.183 126.124 122.820 0.201 0.000 2.547 226 A HA 0.340 4.660 4.320 -0.000 0.000 0.233 226 A C -0.907 176.746 177.584 0.116 0.000 1.067 226 A CA -0.861 51.261 52.037 0.142 0.000 0.763 226 A CB -0.203 18.876 19.000 0.132 0.000 1.007 226 A HN 0.236 nan 8.150 nan 0.000 0.506 227 P HA -0.109 nan 4.420 nan 0.000 0.218 227 P C 1.528 178.926 177.300 0.164 0.000 1.149 227 P CA 0.888 64.024 63.100 0.060 0.000 0.817 227 P CB -0.084 31.565 31.700 -0.086 0.000 0.785 228 V N -0.952 119.064 119.914 0.170 0.000 2.453 228 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 228 V C 1.634 177.857 176.094 0.215 0.000 1.068 228 V CA 1.867 64.234 62.300 0.111 0.000 1.070 228 V CB -1.246 30.453 31.823 -0.206 0.000 0.664 228 V HN 0.047 nan 8.190 nan 0.000 0.461 229 Y N 0.113 120.602 120.300 0.314 0.000 2.578 229 Y HA 0.108 4.658 4.550 -0.000 0.000 0.297 229 Y C 2.242 178.266 175.900 0.208 0.000 1.176 229 Y CA 0.564 58.760 58.100 0.160 0.000 1.315 229 Y CB -0.322 38.082 38.460 -0.093 0.000 1.031 229 Y HN 0.268 nan 8.280 nan 0.000 0.524 230 K N -0.669 119.932 120.400 0.336 0.000 2.393 230 K HA 0.102 4.421 4.320 -0.000 0.000 0.193 230 K C 0.388 177.217 176.600 0.382 0.000 1.026 230 K CA -0.076 56.391 56.287 0.300 0.000 1.064 230 K CB 0.189 32.729 32.500 0.066 0.000 0.833 230 K HN 0.142 nan 8.250 nan 0.000 0.521 231 M N 2.322 122.173 119.600 0.417 0.000 2.240 231 M HA 0.011 4.491 4.480 -0.000 0.000 0.346 231 M C -2.317 174.200 176.300 0.361 0.000 1.236 231 M CA -1.498 53.998 55.300 0.327 0.000 0.986 231 M CB -0.612 32.118 32.600 0.218 0.000 1.786 231 M HN -0.166 nan 8.290 nan 0.000 0.457 232 P HA -0.048 nan 4.420 nan 0.000 0.271 232 P C 0.685 178.078 177.300 0.154 0.000 1.216 232 P CA -0.068 63.139 63.100 0.179 0.000 0.771 232 P CB 0.352 32.099 31.700 0.077 0.000 0.864 233 W N 3.962 125.269 121.300 0.011 0.000 2.325 233 W HA -0.181 4.479 4.660 -0.000 0.000 0.299 233 W C 1.533 177.964 176.519 -0.146 0.000 1.215 233 W CA 1.885 59.163 57.345 -0.111 0.000 1.244 233 W CB -0.506 28.810 29.460 -0.241 0.000 1.140 233 W HN 0.499 nan 8.180 nan 0.000 0.523 234 G N -0.534 108.197 108.800 -0.115 0.000 2.534 234 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 234 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 234 G C 1.264 176.000 174.900 -0.274 0.000 1.128 234 G CA 1.402 46.374 45.100 -0.213 0.000 0.784 234 G HN 0.291 nan 8.290 nan 0.000 0.542 235 T N 0.476 114.875 114.554 -0.257 0.000 3.045 235 T HA 0.106 4.456 4.350 -0.000 0.000 0.239 235 T C 2.525 176.998 174.700 -0.378 0.000 1.008 235 T CA 0.162 62.090 62.100 -0.287 0.000 1.143 235 T CB -0.012 68.731 68.868 -0.208 0.000 0.894 235 T HN -0.031 nan 8.240 nan 0.000 0.451 236 M N 1.201 120.561 119.600 -0.400 0.000 2.065 236 M HA -0.087 4.393 4.480 -0.000 0.000 0.259 236 M C 2.244 178.253 176.300 -0.485 0.000 1.069 236 M CA 1.836 56.863 55.300 -0.455 0.000 1.110 236 M CB -1.240 30.875 32.600 -0.808 0.000 1.328 236 M HN 0.298 nan 8.290 nan 0.000 0.405 237 H N 0.311 118.824 119.070 -0.928 0.000 2.299 237 H HA -0.044 4.512 4.556 -0.000 0.000 0.302 237 H C -0.931 174.036 175.328 -0.602 0.000 1.078 237 H CA 1.717 57.175 56.048 -0.983 0.000 1.323 237 H CB -1.368 27.306 29.762 -1.814 0.000 1.381 237 H HN 0.123 nan 8.280 nan 0.000 0.498 238 P HA -0.084 nan 4.420 nan 0.000 0.217 238 P C 1.449 178.438 177.300 -0.518 0.000 1.150 238 P CA 2.138 64.893 63.100 -0.576 0.000 0.832 238 P CB -0.046 31.410 31.700 -0.407 0.000 0.787 239 T N -1.524 112.711 114.554 -0.530 0.000 2.833 239 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 239 T C 1.890 176.234 174.700 -0.594 0.000 1.054 239 T CA 1.854 63.561 62.100 -0.656 0.000 1.135 239 T CB -1.230 67.053 68.868 -0.975 0.000 0.869 239 T HN 0.176 nan 8.240 nan 0.000 0.466 240 T N 1.454 115.805 114.554 -0.338 0.000 2.803 240 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 240 T C 1.718 176.247 174.700 -0.286 0.000 1.052 240 T CA 0.735 62.819 62.100 -0.025 0.000 1.136 240 T CB -0.263 68.623 68.868 0.029 0.000 0.864 240 T HN 0.169 nan 8.240 nan 0.000 0.467 241 I N 0.321 120.598 120.570 -0.487 0.000 2.400 241 I HA 0.050 4.220 4.170 -0.000 0.000 0.248 241 I C 2.635 178.599 176.117 -0.254 0.000 1.109 241 I CA 0.897 61.863 61.300 -0.556 0.000 1.425 241 I CB -1.357 36.237 38.000 -0.676 0.000 1.094 241 I HN 0.186 nan 8.210 nan 0.000 0.425 242 S N 1.115 116.671 115.700 -0.240 0.000 2.371 242 S HA 0.009 4.478 4.470 -0.000 0.000 0.224 242 S C 2.274 176.858 174.600 -0.027 0.000 1.029 242 S CA 1.084 59.210 58.200 -0.124 0.000 0.978 242 S CB -0.156 62.937 63.200 -0.179 0.000 0.833 242 S HN 0.480 nan 8.310 nan 0.000 0.466 243 A N 2.409 125.194 122.820 -0.057 0.000 1.892 243 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 243 A C -0.195 177.488 177.584 0.165 0.000 1.188 243 A CA 1.688 53.814 52.037 0.148 0.000 0.631 243 A CB -1.840 17.264 19.000 0.174 0.000 0.822 243 A HN 0.389 nan 8.150 nan 0.000 0.447 244 P HA -0.058 nan 4.420 nan 0.000 0.217 244 P C 1.353 178.768 177.300 0.191 0.000 1.151 244 P CA 0.755 63.944 63.100 0.149 0.000 0.828 244 P CB -0.120 31.696 31.700 0.193 0.000 0.788 245 I N -1.153 119.538 120.570 0.202 0.000 2.286 245 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 245 I C 2.018 178.197 176.117 0.103 0.000 1.115 245 I CA 1.245 62.647 61.300 0.170 0.000 1.392 245 I CB -0.529 37.561 38.000 0.149 0.000 1.065 245 I HN -0.173 nan 8.210 nan 0.000 0.418 246 V N 0.830 120.812 119.914 0.113 0.000 2.548 246 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 246 V C 2.561 178.727 176.094 0.119 0.000 1.055 246 V CA 1.883 64.253 62.300 0.117 0.000 1.065 246 V CB -1.231 30.744 31.823 0.254 0.000 0.681 246 V HN 0.552 nan 8.190 nan 0.000 0.462 247 G N -0.324 108.523 108.800 0.078 0.000 2.418 247 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 247 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 247 G C 1.617 176.516 174.900 -0.002 0.000 1.158 247 G CA 0.977 46.088 45.100 0.018 0.000 0.771 247 G HN 0.432 nan 8.290 nan 0.000 0.545 248 M N 0.847 120.464 119.600 0.027 0.000 2.159 248 M HA -0.005 4.475 4.480 -0.000 0.000 0.263 248 M C 2.995 179.168 176.300 -0.212 0.000 1.063 248 M CA 1.352 56.631 55.300 -0.035 0.000 1.110 248 M CB -0.190 32.513 32.600 0.172 0.000 1.374 248 M HN 0.312 nan 8.290 nan 0.000 0.411 249 A N -0.528 122.232 122.820 -0.100 0.000 1.898 249 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 249 A C 1.848 179.304 177.584 -0.214 0.000 1.181 249 A CA 1.329 53.281 52.037 -0.141 0.000 0.620 249 A CB -1.015 17.894 19.000 -0.151 0.000 0.819 249 A HN 0.472 nan 8.150 nan 0.000 0.442 250 Y N 0.127 120.304 120.300 -0.205 0.000 2.181 250 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 250 Y C 2.787 178.543 175.900 -0.240 0.000 1.146 250 Y CA 1.244 59.221 58.100 -0.205 0.000 1.164 250 Y CB -0.609 37.697 38.460 -0.257 0.000 0.982 250 Y HN 0.362 nan 8.280 nan 0.000 0.515 251 G N -0.614 107.966 108.800 -0.367 0.000 2.421 251 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 251 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 251 G C 1.896 176.359 174.900 -0.729 0.000 1.171 251 G CA 0.968 45.590 45.100 -0.798 0.000 0.775 251 G HN 0.477 nan 8.290 nan 0.000 0.543 252 A N -0.005 122.388 122.820 -0.712 0.000 1.908 252 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 252 A C 2.212 179.837 177.584 0.067 0.000 1.181 252 A CA 1.810 53.781 52.037 -0.110 0.000 0.627 252 A CB -0.733 18.283 19.000 0.027 0.000 0.818 252 A HN 0.509 nan 8.150 nan 0.000 0.445 253 Y N 0.436 120.692 120.300 -0.074 0.000 2.114 253 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 253 Y C 2.695 178.630 175.900 0.057 0.000 1.143 253 Y CA 1.596 59.698 58.100 0.003 0.000 1.135 253 Y CB -0.500 37.916 38.460 -0.073 0.000 0.980 253 Y HN 0.310 nan 8.280 nan 0.000 0.499 254 A N 0.618 123.561 122.820 0.205 0.000 1.908 254 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 254 A C 2.403 180.020 177.584 0.054 0.000 1.181 254 A CA 2.035 54.148 52.037 0.127 0.000 0.627 254 A CB -1.583 17.501 19.000 0.140 0.000 0.818 254 A HN 0.645 nan 8.150 nan 0.000 0.445 255 A N -0.818 122.067 122.820 0.108 0.000 1.883 255 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 255 A C 2.056 179.704 177.584 0.107 0.000 1.186 255 A CA 2.223 54.346 52.037 0.143 0.000 0.624 255 A CB -0.910 18.244 19.000 0.257 0.000 0.822 255 A HN 0.816 nan 8.150 nan 0.000 0.444 256 H N -0.813 118.258 119.070 0.001 0.000 2.423 256 H HA 0.008 4.564 4.556 -0.000 0.000 0.297 256 H C 1.677 176.973 175.328 -0.054 0.000 1.075 256 H CA 1.675 57.719 56.048 -0.005 0.000 1.342 256 H CB -0.083 29.650 29.762 -0.047 0.000 1.395 256 H HN 0.126 nan 8.280 nan 0.000 0.530 257 V N 0.611 120.351 119.914 -0.290 0.000 2.453 257 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 257 V C 2.408 178.371 176.094 -0.218 0.000 1.048 257 V CA 1.992 64.084 62.300 -0.346 0.000 1.049 257 V CB -0.368 31.240 31.823 -0.359 0.000 0.672 257 V HN 0.567 nan 8.190 nan 0.000 0.457 258 E N 0.093 120.226 120.200 -0.111 0.000 2.077 258 E HA -0.320 4.030 4.350 -0.000 0.000 0.193 258 E C 2.176 178.739 176.600 -0.061 0.000 0.989 258 E CA 1.937 58.302 56.400 -0.057 0.000 0.800 258 E CB -0.171 29.530 29.700 0.002 0.000 0.746 258 E HN 0.844 nan 8.360 nan 0.000 0.452 259 H N -0.028 118.955 119.070 -0.144 0.000 2.299 259 H HA -0.101 4.455 4.556 -0.000 0.000 0.302 259 H C 2.150 177.367 175.328 -0.185 0.000 1.078 259 H CA 2.203 58.169 56.048 -0.136 0.000 1.323 259 H CB -0.169 29.529 29.762 -0.106 0.000 1.381 259 H HN 0.058 nan 8.280 nan 0.000 0.498 260 Q N 0.310 119.779 119.800 -0.551 0.000 2.172 260 Q HA 0.033 4.373 4.340 -0.000 0.000 0.200 260 Q C 2.518 178.297 176.000 -0.368 0.000 0.964 260 Q CA 1.519 56.972 55.803 -0.583 0.000 0.855 260 Q CB -0.791 27.581 28.738 -0.609 0.000 0.918 260 Q HN 0.638 nan 8.270 nan 0.000 0.444 261 G N 0.318 108.945 108.800 -0.288 0.000 2.418 261 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 261 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 261 G C 1.273 176.070 174.900 -0.170 0.000 1.158 261 G CA 0.810 45.790 45.100 -0.199 0.000 0.771 261 G HN 0.349 nan 8.290 nan 0.000 0.545 262 K N -0.127 120.170 120.400 -0.171 0.000 2.280 262 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 262 K C 2.686 179.205 176.600 -0.135 0.000 1.047 262 K CA 0.506 56.716 56.287 -0.128 0.000 0.942 262 K CB -0.013 32.423 32.500 -0.106 0.000 0.739 262 K HN 0.133 nan 8.250 nan 0.000 0.457 263 R N 0.238 120.620 120.500 -0.197 0.000 2.080 263 R HA -0.047 4.293 4.340 -0.000 0.000 0.222 263 R C 2.513 178.751 176.300 -0.103 0.000 1.107 263 R CA 1.317 57.319 56.100 -0.162 0.000 0.980 263 R CB -0.642 29.516 30.300 -0.236 0.000 0.879 263 R HN 0.200 nan 8.270 nan 0.000 0.439 264 V N 0.159 120.001 119.914 -0.119 0.000 2.358 264 V HA -0.048 4.072 4.120 -0.000 0.000 0.246 264 V C 1.072 177.132 176.094 -0.057 0.000 1.047 264 V CA 0.803 63.054 62.300 -0.082 0.000 1.035 264 V CB -0.500 31.253 31.823 -0.116 0.000 0.658 264 V HN 0.074 nan 8.190 nan 0.000 0.452 265 R N 0.285 120.729 120.500 -0.093 0.000 2.590 265 R HA 0.498 4.838 4.340 -0.000 0.000 0.274 265 R C 1.120 177.426 176.300 0.011 0.000 1.061 265 R CA 0.693 56.767 56.100 -0.043 0.000 1.081 265 R CB 0.700 30.955 30.300 -0.075 0.000 0.984 265 R HN 0.736 nan 8.270 nan 0.000 0.448 266 A N 1.645 124.508 122.820 0.071 0.000 1.760 266 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 266 A C 1.495 179.116 177.584 0.061 0.000 0.582 266 A CA 0.770 52.837 52.037 0.050 0.000 1.165 266 A CB -2.055 16.951 19.000 0.008 0.000 1.428 266 A HN 0.775 nan 8.150 nan 0.000 0.712 267 A N -1.957 120.901 122.820 0.062 0.000 2.239 267 A HA 0.401 4.721 4.320 -0.000 0.000 0.209 267 A C 1.209 178.872 177.584 0.132 0.000 1.171 267 A CA 1.580 53.657 52.037 0.065 0.000 0.768 267 A CB -0.632 18.393 19.000 0.042 0.000 0.790 267 A HN 1.385 nan 8.150 nan 0.000 0.478 268 F N 0.328 120.259 119.950 -0.032 0.000 2.676 268 F HA 0.479 5.006 4.527 -0.000 0.000 0.300 268 F C 0.969 176.755 175.800 -0.024 0.000 1.160 268 F CA -0.433 57.550 58.000 -0.029 0.000 1.401 268 F CB -0.197 38.785 39.000 -0.031 0.000 1.037 268 F HN 0.174 nan 8.300 nan 0.000 0.522 269 A N 0.417 123.221 122.820 -0.027 0.000 3.030 269 A HA 0.622 4.942 4.320 -0.000 0.000 0.335 269 A C 0.623 178.165 177.584 -0.071 0.000 1.089 269 A CA 0.028 52.016 52.037 -0.080 0.000 0.807 269 A CB -0.613 18.372 19.000 -0.025 0.000 1.099 269 A HN 0.767 nan 8.150 nan 0.000 0.474 275 D N 0.786 121.209 120.400 0.037 0.000 4.280 275 D HA -0.086 4.554 4.640 -0.000 0.000 0.225 275 D C -1.683 174.616 176.300 -0.000 0.000 1.273 275 D CA 0.427 54.443 54.000 0.027 0.000 0.948 275 D CB -0.297 40.512 40.800 0.016 0.000 0.545 275 D HN 0.231 nan 8.370 nan 0.000 0.247 276 D N 4.670 125.065 120.400 -0.008 0.000 2.551 276 D HA 0.327 4.967 4.640 -0.000 0.000 0.294 276 D C -1.367 174.881 176.300 -0.087 0.000 1.201 276 D CA -1.834 52.163 54.000 -0.004 0.000 0.941 276 D CB 0.974 41.798 40.800 0.040 0.000 0.995 276 D HN 0.161 nan 8.370 nan 0.000 0.502 277 P HA -0.173 nan 4.420 nan 0.000 0.218 277 P C 1.160 178.252 177.300 -0.347 0.000 1.146 277 P CA 0.859 63.735 63.100 -0.373 0.000 0.813 277 P CB 0.010 31.337 31.700 -0.623 0.000 0.778 278 F N 0.375 120.332 119.950 0.013 0.000 2.558 278 F HA 0.133 4.659 4.527 -0.000 0.000 0.298 278 F C 2.615 178.426 175.800 0.019 0.000 1.119 278 F CA 0.615 58.623 58.000 0.014 0.000 1.451 278 F CB -1.456 37.550 39.000 0.010 0.000 1.091 278 F HN -0.060 nan 8.300 nan 0.000 0.563 279 A N 0.200 123.108 122.820 0.146 0.000 2.015 279 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 279 A C 2.169 179.802 177.584 0.081 0.000 1.163 279 A CA 1.372 53.475 52.037 0.110 0.000 0.646 279 A CB -0.434 18.605 19.000 0.064 0.000 0.806 279 A HN 0.338 nan 8.150 nan 0.000 0.448 280 K N -0.699 119.723 120.400 0.036 0.000 2.166 280 K HA 0.090 4.410 4.320 -0.000 0.000 0.201 280 K C 1.786 178.415 176.600 0.047 0.000 1.052 280 K CA 0.885 57.185 56.287 0.022 0.000 0.969 280 K CB -0.194 32.293 32.500 -0.022 0.000 0.761 280 K HN 0.227 nan 8.250 nan 0.000 0.459 281 V N 1.890 121.837 119.914 0.055 0.000 2.231 281 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 281 V C 2.297 178.448 176.094 0.096 0.000 1.054 281 V CA 1.681 64.032 62.300 0.084 0.000 1.015 281 V CB -0.462 31.447 31.823 0.143 0.000 0.638 281 V HN 0.272 nan 8.190 nan 0.000 0.444 282 R N -0.531 120.035 120.500 0.111 0.000 2.119 282 R HA -0.150 4.190 4.340 -0.000 0.000 0.246 282 R C 2.123 178.477 176.300 0.090 0.000 1.146 282 R CA 1.867 58.018 56.100 0.084 0.000 0.962 282 R CB -0.893 29.448 30.300 0.069 0.000 0.863 282 R HN 0.500 nan 8.270 nan 0.000 0.442 283 I N 0.055 120.692 120.570 0.113 0.000 2.333 283 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 283 I C 2.395 178.638 176.117 0.209 0.000 1.106 283 I CA 1.036 62.432 61.300 0.159 0.000 1.411 283 I CB -0.263 37.799 38.000 0.104 0.000 1.082 283 I HN 0.088 nan 8.210 nan 0.000 0.420 284 A N 0.123 123.020 122.820 0.129 0.000 1.933 284 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 284 A C 2.185 179.813 177.584 0.074 0.000 1.175 284 A CA 1.696 53.790 52.037 0.096 0.000 0.628 284 A CB -0.541 18.495 19.000 0.059 0.000 0.814 284 A HN 0.435 nan 8.150 nan 0.000 0.444 285 E N -0.479 119.765 120.200 0.072 0.000 2.072 285 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 285 E C 2.344 178.967 176.600 0.038 0.000 0.985 285 E CA 0.848 57.277 56.400 0.048 0.000 0.801 285 E CB -0.233 29.497 29.700 0.050 0.000 0.750 285 E HN 0.615 nan 8.360 nan 0.000 0.452 286 A N 1.386 124.250 122.820 0.074 0.000 1.898 286 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 286 A C 2.359 179.925 177.584 -0.029 0.000 1.181 286 A CA 1.497 53.571 52.037 0.061 0.000 0.620 286 A CB -0.500 18.585 19.000 0.142 0.000 0.819 286 A HN 0.279 nan 8.150 nan 0.000 0.442 287 A N -0.966 121.835 122.820 -0.031 0.000 1.969 287 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 287 A C 2.438 179.905 177.584 -0.196 0.000 1.169 287 A CA 2.038 53.882 52.037 -0.322 0.000 0.635 287 A CB -0.791 18.021 19.000 -0.314 0.000 0.810 287 A HN 0.492 nan 8.150 nan 0.000 0.445 288 S N -0.334 115.317 115.700 -0.082 0.000 2.355 288 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 288 S C 1.643 176.206 174.600 -0.060 0.000 1.031 288 S CA 1.545 59.713 58.200 -0.054 0.000 0.993 288 S CB -0.415 62.773 63.200 -0.020 0.000 0.859 288 S HN 0.582 nan 8.310 nan 0.000 0.453 289 D N 1.132 121.497 120.400 -0.058 0.000 2.178 289 D HA 0.010 4.650 4.640 -0.000 0.000 0.202 289 D C 1.832 178.084 176.300 -0.081 0.000 0.974 289 D CA 0.819 54.788 54.000 -0.052 0.000 0.841 289 D CB -0.306 40.474 40.800 -0.033 0.000 0.953 289 D HN 0.457 nan 8.370 nan 0.000 0.478 290 I N 0.666 121.143 120.570 -0.156 0.000 2.252 290 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 290 I C 2.113 178.136 176.117 -0.156 0.000 1.102 290 I CA 1.047 62.195 61.300 -0.252 0.000 1.385 290 I CB -0.142 37.534 38.000 -0.539 0.000 1.064 290 I HN -0.111 nan 8.210 nan 0.000 0.414 291 D N 1.133 121.462 120.400 -0.117 0.000 2.097 291 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 291 D C 2.197 178.542 176.300 0.074 0.000 0.989 291 D CA 1.576 55.596 54.000 0.034 0.000 0.827 291 D CB 0.084 40.888 40.800 0.006 0.000 0.966 291 D HN 0.285 nan 8.370 nan 0.000 0.456 292 A N 0.577 123.403 122.820 0.011 0.000 1.883 292 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 292 A C 2.417 180.005 177.584 0.006 0.000 1.186 292 A CA 2.364 54.401 52.037 0.001 0.000 0.624 292 A CB -1.261 17.726 19.000 -0.022 0.000 0.822 292 A HN 0.347 nan 8.150 nan 0.000 0.444 293 A N -1.258 121.572 122.820 0.017 0.000 1.873 293 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 293 A C 2.184 179.817 177.584 0.082 0.000 1.193 293 A CA 1.559 53.612 52.037 0.026 0.000 0.629 293 A CB -1.061 17.957 19.000 0.030 0.000 0.826 293 A HN 0.864 nan 8.150 nan 0.000 0.447 294 W N 0.547 121.830 121.300 -0.028 0.000 2.381 294 W HA -0.153 4.506 4.660 -0.000 0.000 0.301 294 W C 2.361 178.863 176.519 -0.028 0.000 1.205 294 W CA 1.617 58.963 57.345 0.003 0.000 1.285 294 W CB -0.211 29.317 29.460 0.113 0.000 1.133 294 W HN 0.347 nan 8.180 nan 0.000 0.521 295 R N 0.059 120.557 120.500 -0.003 0.000 2.083 295 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 295 R C 2.403 178.580 176.300 -0.205 0.000 1.137 295 R CA 2.062 58.094 56.100 -0.114 0.000 0.951 295 R CB -0.638 29.645 30.300 -0.028 0.000 0.851 295 R HN 0.347 nan 8.270 nan 0.000 0.434 296 Q N 0.198 119.898 119.800 -0.167 0.000 2.049 296 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 296 Q C 2.221 178.064 176.000 -0.262 0.000 0.971 296 Q CA 1.031 56.723 55.803 -0.185 0.000 0.833 296 Q CB -0.133 28.518 28.738 -0.145 0.000 0.896 296 Q HN 0.182 nan 8.270 nan 0.000 0.434 297 L N 0.413 121.452 121.223 -0.306 0.000 1.989 297 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 297 L C 2.097 178.641 176.870 -0.543 0.000 1.071 297 L CA 1.539 56.138 54.840 -0.403 0.000 0.749 297 L CB -0.271 41.561 42.059 -0.379 0.000 0.890 297 L HN 0.188 nan 8.230 nan 0.000 0.431 298 I N -0.694 119.419 120.570 -0.761 0.000 2.716 298 I HA 0.011 4.181 4.170 -0.000 0.000 0.259 298 I C 2.224 178.095 176.117 -0.409 0.000 1.172 298 I CA 1.121 61.975 61.300 -0.742 0.000 1.478 298 I CB -0.591 36.717 38.000 -1.155 0.000 1.104 298 I HN 0.263 nan 8.210 nan 0.000 0.439 299 G N 0.129 108.722 108.800 -0.345 0.000 2.440 299 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.218 299 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.218 299 G C 1.499 176.294 174.900 -0.174 0.000 1.154 299 G CA 1.202 46.176 45.100 -0.209 0.000 0.767 299 G HN 0.479 nan 8.290 nan 0.000 0.552 300 N N -0.239 118.338 118.700 -0.206 0.000 2.188 300 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 300 N C 2.217 177.637 175.510 -0.150 0.000 1.018 300 N CA 0.704 53.650 53.050 -0.173 0.000 0.858 300 N CB -0.033 38.333 38.487 -0.201 0.000 0.989 300 N HN 0.158 nan 8.380 nan 0.000 0.426 301 V N 0.699 120.501 119.914 -0.187 0.000 2.255 301 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 301 V C 2.129 178.202 176.094 -0.034 0.000 1.051 301 V CA 1.737 63.963 62.300 -0.123 0.000 1.018 301 V CB -0.500 31.240 31.823 -0.139 0.000 0.641 301 V HN 0.294 nan 8.190 nan 0.000 0.445 302 S N -0.541 115.131 115.700 -0.047 0.000 2.402 302 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 302 S C 1.681 176.304 174.600 0.038 0.000 1.021 302 S CA 1.291 59.507 58.200 0.026 0.000 0.974 302 S CB -0.377 62.817 63.200 -0.009 0.000 0.800 302 S HN 0.621 nan 8.310 nan 0.000 0.484 303 D N 1.511 121.903 120.400 -0.014 0.000 2.097 303 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 303 D C 2.003 178.302 176.300 -0.000 0.000 0.989 303 D CA 1.046 55.035 54.000 -0.017 0.000 0.827 303 D CB -0.309 40.464 40.800 -0.044 0.000 0.966 303 D HN 0.499 nan 8.370 nan 0.000 0.456 304 E N -0.408 119.796 120.200 0.007 0.000 2.031 304 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 304 E C 2.072 178.715 176.600 0.072 0.000 0.994 304 E CA 0.709 57.125 56.400 0.027 0.000 0.800 304 E CB -0.252 29.459 29.700 0.020 0.000 0.752 304 E HN 0.283 nan 8.360 nan 0.000 0.447 305 Y N 1.355 121.639 120.300 -0.028 0.000 2.165 305 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 305 Y C 2.212 178.100 175.900 -0.019 0.000 1.155 305 Y CA 1.408 59.497 58.100 -0.019 0.000 1.164 305 Y CB -0.552 37.894 38.460 -0.024 0.000 0.978 305 Y HN 0.014 nan 8.280 nan 0.000 0.513 306 A N 0.218 123.016 122.820 -0.037 0.000 1.908 306 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 306 A C 2.390 179.895 177.584 -0.131 0.000 1.181 306 A CA 1.906 53.874 52.037 -0.115 0.000 0.627 306 A CB -1.195 17.784 19.000 -0.034 0.000 0.818 306 A HN 0.561 nan 8.150 nan 0.000 0.445 307 L N -0.724 120.452 121.223 -0.077 0.000 1.989 307 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 307 L C 2.639 179.454 176.870 -0.091 0.000 1.071 307 L CA 1.505 56.307 54.840 -0.063 0.000 0.749 307 L CB -0.587 41.457 42.059 -0.026 0.000 0.890 307 L HN 0.409 nan 8.230 nan 0.000 0.431 308 L N -0.588 120.570 121.223 -0.109 0.000 2.046 308 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 308 L C 2.840 179.586 176.870 -0.205 0.000 1.077 308 L CA 1.152 55.917 54.840 -0.126 0.000 0.747 308 L CB -0.823 41.190 42.059 -0.077 0.000 0.896 308 L HN 0.253 nan 8.230 nan 0.000 0.432 309 A N 0.121 122.731 122.820 -0.350 0.000 1.972 309 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 309 A C 2.160 179.633 177.584 -0.185 0.000 1.169 309 A CA 1.587 53.415 52.037 -0.348 0.000 0.635 309 A CB -0.526 18.191 19.000 -0.472 0.000 0.810 309 A HN 0.391 nan 8.150 nan 0.000 0.446 310 A N -1.082 121.651 122.820 -0.145 0.000 2.411 310 A HA 0.451 4.771 4.320 -0.000 0.000 0.251 310 A C 1.550 179.091 177.584 -0.072 0.000 1.317 310 A CA 0.789 52.771 52.037 -0.091 0.000 0.904 310 A CB -1.357 17.599 19.000 -0.073 0.000 0.993 310 A HN 1.744 nan 8.150 nan 0.000 0.504 311 G N 0.198 108.949 108.800 -0.081 0.000 2.361 311 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.294 311 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.294 311 G C 0.285 175.156 174.900 -0.048 0.000 1.004 311 G CA 1.179 46.240 45.100 -0.064 0.000 0.870 311 G HN 0.632 nan 8.290 nan 0.000 0.510 312 K N -0.398 119.974 120.400 -0.047 0.000 2.168 312 K HA 0.507 4.827 4.320 -0.000 0.000 0.239 312 K C 0.358 176.949 176.600 -0.015 0.000 0.999 312 K CA -0.704 55.567 56.287 -0.026 0.000 0.900 312 K CB 1.315 33.801 32.500 -0.023 0.000 1.111 312 K HN 0.343 nan 8.250 nan 0.000 0.452 313 E N 0.928 121.134 120.200 0.009 0.000 2.248 313 E HA 0.263 4.613 4.350 -0.000 0.000 0.272 313 E C -0.547 176.080 176.600 0.044 0.000 1.008 313 E CA -0.560 55.862 56.400 0.038 0.000 0.856 313 E CB 1.303 31.038 29.700 0.059 0.000 1.120 313 E HN 0.306 nan 8.360 nan 0.000 0.397 314 I N 3.964 124.574 120.570 0.067 0.000 2.322 314 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 314 I C -2.012 174.145 176.117 0.067 0.000 1.060 314 I CA -1.967 59.366 61.300 0.055 0.000 1.309 314 I CB 0.356 38.393 38.000 0.061 0.000 1.415 314 I HN 0.194 nan 8.210 nan 0.000 0.492 315 P HA -0.010 nan 4.420 nan 0.000 0.269 315 P C 0.498 177.845 177.300 0.078 0.000 1.209 315 P CA -0.260 62.886 63.100 0.077 0.000 0.776 315 P CB 0.560 32.291 31.700 0.051 0.000 0.876 316 F N 2.783 122.732 119.950 -0.002 0.000 2.161 316 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 316 F C 2.006 177.727 175.800 -0.133 0.000 1.089 316 F CA 2.010 59.993 58.000 -0.029 0.000 1.282 316 F CB -0.303 38.706 39.000 0.016 0.000 1.010 316 F HN 0.440 nan 8.300 nan 0.000 0.485 317 E N 0.557 120.597 120.200 -0.265 0.000 2.110 317 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 317 E C 1.964 178.332 176.600 -0.387 0.000 0.988 317 E CA 1.764 57.820 56.400 -0.573 0.000 0.804 317 E CB -1.127 28.403 29.700 -0.283 0.000 0.745 317 E HN 0.431 nan 8.360 nan 0.000 0.458 318 L N 0.780 121.869 121.223 -0.223 0.000 2.046 318 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 318 L C 2.331 179.070 176.870 -0.218 0.000 1.077 318 L CA 1.893 56.633 54.840 -0.167 0.000 0.747 318 L CB -0.511 41.490 42.059 -0.097 0.000 0.896 318 L HN 0.023 nan 8.230 nan 0.000 0.432 319 R N -0.670 119.667 120.500 -0.271 0.000 2.120 319 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 319 R C 2.202 178.296 176.300 -0.342 0.000 1.123 319 R CA 1.212 57.148 56.100 -0.274 0.000 0.975 319 R CB -0.485 29.679 30.300 -0.227 0.000 0.866 319 R HN 0.558 nan 8.270 nan 0.000 0.446 320 A N 0.528 123.047 122.820 -0.502 0.000 1.970 320 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 320 A C 1.932 179.455 177.584 -0.102 0.000 1.170 320 A CA 0.713 52.548 52.037 -0.336 0.000 0.645 320 A CB -0.149 18.561 19.000 -0.484 0.000 0.816 320 A HN 0.153 nan 8.150 nan 0.000 0.447 321 R N -0.394 120.029 120.500 -0.128 0.000 2.092 321 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 321 R C 2.465 178.634 176.300 -0.220 0.000 1.119 321 R CA 1.145 57.130 56.100 -0.191 0.000 0.970 321 R CB -0.420 29.793 30.300 -0.145 0.000 0.864 321 R HN 0.504 nan 8.270 nan 0.000 0.440 322 A N 1.337 124.037 122.820 -0.201 0.000 1.908 322 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 322 A C 2.104 179.562 177.584 -0.209 0.000 1.181 322 A CA 1.154 53.066 52.037 -0.209 0.000 0.627 322 A CB -0.330 18.546 19.000 -0.206 0.000 0.818 322 A HN 0.161 nan 8.150 nan 0.000 0.445 323 R N -0.241 120.147 120.500 -0.187 0.000 2.066 323 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 323 R C 2.447 178.662 176.300 -0.143 0.000 1.131 323 R CA 1.736 57.737 56.100 -0.165 0.000 0.955 323 R CB -0.489 29.735 30.300 -0.126 0.000 0.851 323 R HN 0.810 nan 8.270 nan 0.000 0.432 324 R N 0.721 121.146 120.500 -0.125 0.000 2.096 324 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 324 R C 1.381 177.642 176.300 -0.064 0.000 1.127 324 R CA 1.862 57.934 56.100 -0.047 0.000 0.968 324 R CB -0.392 29.747 30.300 -0.269 0.000 0.861 324 R HN 0.020 nan 8.270 nan 0.000 0.440 325 D N 0.363 120.662 120.400 -0.169 0.000 2.149 325 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 325 D C 1.889 178.104 176.300 -0.143 0.000 0.972 325 D CA 1.046 54.951 54.000 -0.158 0.000 0.835 325 D CB -0.231 40.453 40.800 -0.193 0.000 0.966 325 D HN 0.372 nan 8.370 nan 0.000 0.476 326 Q N 1.226 120.921 119.800 -0.175 0.000 2.046 326 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 326 Q C 2.243 178.149 176.000 -0.157 0.000 0.975 326 Q CA 1.590 57.276 55.803 -0.194 0.000 0.836 326 Q CB -0.053 28.537 28.738 -0.247 0.000 0.896 326 Q HN 0.292 nan 8.270 nan 0.000 0.428 327 V N -0.757 119.060 119.914 -0.162 0.000 2.427 327 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 327 V C 2.530 178.572 176.094 -0.085 0.000 1.051 327 V CA 1.892 64.090 62.300 -0.169 0.000 1.048 327 V CB -0.859 30.778 31.823 -0.311 0.000 0.666 327 V HN 0.148 nan 8.190 nan 0.000 0.456 328 R N 1.571 122.065 120.500 -0.010 0.000 2.096 328 R HA 0.053 4.393 4.340 -0.000 0.000 0.235 328 R C 2.256 178.548 176.300 -0.013 0.000 1.127 328 R CA 1.900 58.029 56.100 0.048 0.000 0.968 328 R CB -1.153 29.178 30.300 0.053 0.000 0.861 328 R HN 0.585 nan 8.270 nan 0.000 0.440 329 A N -0.855 121.937 122.820 -0.048 0.000 1.877 329 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 329 A C 2.244 179.810 177.584 -0.029 0.000 1.186 329 A CA 2.135 54.147 52.037 -0.042 0.000 0.620 329 A CB -1.181 17.781 19.000 -0.063 0.000 0.822 329 A HN 0.443 nan 8.150 nan 0.000 0.443 330 T N -0.279 114.249 114.554 -0.044 0.000 2.665 330 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 330 T C 1.928 176.606 174.700 -0.037 0.000 1.035 330 T CA 1.741 63.819 62.100 -0.036 0.000 1.151 330 T CB -0.666 68.174 68.868 -0.046 0.000 0.862 330 T HN 0.621 nan 8.240 nan 0.000 0.438 331 G N 1.106 109.890 108.800 -0.028 0.000 2.418 331 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 331 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 331 G C 1.709 176.602 174.900 -0.012 0.000 1.158 331 G CA 0.414 45.505 45.100 -0.014 0.000 0.771 331 G HN 0.423 nan 8.290 nan 0.000 0.545 332 R N 0.357 120.850 120.500 -0.012 0.000 2.081 332 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 332 R C 3.013 179.299 176.300 -0.023 0.000 1.131 332 R CA 1.404 57.495 56.100 -0.015 0.000 0.960 332 R CB -0.387 29.900 30.300 -0.022 0.000 0.856 332 R HN 0.309 nan 8.270 nan 0.000 0.436 333 S N 1.000 116.682 115.700 -0.031 0.000 2.351 333 S HA -0.118 4.352 4.470 -0.000 0.000 0.220 333 S C 2.007 176.589 174.600 -0.031 0.000 1.035 333 S CA 1.255 59.431 58.200 -0.039 0.000 1.031 333 S CB -0.200 62.985 63.200 -0.026 0.000 0.928 333 S HN 0.206 nan 8.310 nan 0.000 0.433 334 I N 1.676 122.212 120.570 -0.057 0.000 2.226 334 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 334 I C 2.671 178.791 176.117 0.006 0.000 1.100 334 I CA 1.119 62.357 61.300 -0.104 0.000 1.374 334 I CB -0.521 37.325 38.000 -0.257 0.000 1.057 334 I HN 0.266 nan 8.210 nan 0.000 0.413 335 A N 0.079 122.910 122.820 0.018 0.000 1.902 335 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 335 A C 2.491 180.120 177.584 0.074 0.000 1.181 335 A CA 2.216 54.290 52.037 0.062 0.000 0.623 335 A CB -0.676 18.349 19.000 0.042 0.000 0.818 335 A HN 0.388 nan 8.150 nan 0.000 0.443 336 S N -0.325 115.400 115.700 0.043 0.000 2.383 336 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 336 S C 1.783 176.429 174.600 0.077 0.000 1.026 336 S CA 1.288 59.513 58.200 0.041 0.000 0.981 336 S CB -0.434 62.763 63.200 -0.004 0.000 0.818 336 S HN 0.545 nan 8.310 nan 0.000 0.472 337 I N 1.774 122.405 120.570 0.103 0.000 2.226 337 I HA -0.198 3.971 4.170 -0.000 0.000 0.245 337 I C 1.925 178.210 176.117 0.281 0.000 1.100 337 I CA 1.092 62.502 61.300 0.182 0.000 1.374 337 I CB -0.433 37.693 38.000 0.211 0.000 1.057 337 I HN 0.165 nan 8.210 nan 0.000 0.413 338 D N 0.764 121.359 120.400 0.324 0.000 2.117 338 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 338 D C 2.323 178.743 176.300 0.201 0.000 0.987 338 D CA 1.180 55.408 54.000 0.379 0.000 0.829 338 D CB -0.275 40.758 40.800 0.387 0.000 0.961 338 D HN 0.253 nan 8.370 nan 0.000 0.460 339 R N 0.004 120.574 120.500 0.117 0.000 2.081 339 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 339 R C 2.561 178.826 176.300 -0.059 0.000 1.131 339 R CA 0.657 56.776 56.100 0.031 0.000 0.960 339 R CB -0.402 29.915 30.300 0.027 0.000 0.856 339 R HN 0.223 nan 8.270 nan 0.000 0.436 340 L N -0.513 120.670 121.223 -0.066 0.000 2.017 340 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 340 L C 2.333 179.070 176.870 -0.222 0.000 1.073 340 L CA 1.182 55.866 54.840 -0.261 0.000 0.745 340 L CB -0.516 41.475 42.059 -0.113 0.000 0.894 340 L HN 0.113 nan 8.230 nan 0.000 0.432 341 F N 1.157 120.985 119.950 -0.203 0.000 2.069 341 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 341 F C 2.586 178.217 175.800 -0.282 0.000 1.113 341 F CA 2.109 59.938 58.000 -0.285 0.000 1.214 341 F CB -0.320 38.364 39.000 -0.527 0.000 0.978 341 F HN 0.115 nan 8.300 nan 0.000 0.474 342 E N 0.045 120.083 120.200 -0.270 0.000 2.097 342 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 342 E C 2.148 178.592 176.600 -0.260 0.000 1.000 342 E CA 1.389 57.612 56.400 -0.296 0.000 0.804 342 E CB -0.405 29.225 29.700 -0.116 0.000 0.740 342 E HN 0.452 nan 8.360 nan 0.000 0.454 343 A N -0.101 122.585 122.820 -0.222 0.000 2.066 343 A HA -0.053 4.266 4.320 -0.000 0.000 0.218 343 A C 2.244 179.831 177.584 0.004 0.000 1.157 343 A CA 1.268 53.223 52.037 -0.136 0.000 0.670 343 A CB -0.247 18.617 19.000 -0.226 0.000 0.804 343 A HN 0.232 nan 8.150 nan 0.000 0.453 344 S N -0.998 114.654 115.700 -0.080 0.000 2.515 344 S HA 0.298 4.768 4.470 -0.000 0.000 0.231 344 S C 1.480 176.014 174.600 -0.111 0.000 0.987 344 S CA 0.814 59.036 58.200 0.037 0.000 0.936 344 S CB -0.612 62.559 63.200 -0.049 0.000 0.766 344 S HN 1.394 nan 8.310 nan 0.000 0.528 345 G N 1.318 109.994 108.800 -0.207 0.000 2.574 345 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.282 345 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.282 345 G C 0.929 175.688 174.900 -0.234 0.000 1.257 345 G CA 0.120 45.106 45.100 -0.189 0.000 0.956 345 G HN 0.710 nan 8.290 nan 0.000 0.560 346 A N -1.394 121.339 122.820 -0.145 0.000 1.969 346 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 346 A C 2.674 180.180 177.584 -0.129 0.000 1.169 346 A CA 3.339 55.298 52.037 -0.130 0.000 0.635 346 A CB -1.104 17.851 19.000 -0.075 0.000 0.810 346 A HN 2.083 nan 8.150 nan 0.000 0.445 347 T N -1.925 112.547 114.554 -0.136 0.000 2.881 347 T HA 0.089 4.439 4.350 -0.000 0.000 0.270 347 T C 1.749 176.354 174.700 -0.159 0.000 1.068 347 T CA 1.228 63.241 62.100 -0.144 0.000 1.131 347 T CB -0.392 68.355 68.868 -0.201 0.000 0.871 347 T HN 0.523 nan 8.240 nan 0.000 0.479 348 A N 1.108 123.801 122.820 -0.211 0.000 2.167 348 A HA 0.359 4.679 4.320 -0.000 0.000 0.214 348 A C 2.219 179.786 177.584 -0.028 0.000 1.151 348 A CA 0.364 52.313 52.037 -0.147 0.000 0.735 348 A CB -0.711 18.111 19.000 -0.297 0.000 0.802 348 A HN 0.565 nan 8.150 nan 0.000 0.467 349 L N -0.402 120.776 121.223 -0.074 0.000 2.395 349 L HA 0.015 4.355 4.340 -0.000 0.000 0.218 349 L C 1.481 178.370 176.870 0.032 0.000 1.130 349 L CA 0.243 55.085 54.840 0.004 0.000 0.826 349 L CB -0.404 41.633 42.059 -0.037 0.000 0.941 349 L HN 0.397 nan 8.230 nan 0.000 0.451 350 S N 0.558 116.262 115.700 0.006 0.000 2.560 350 S HA 0.002 4.472 4.470 -0.000 0.000 0.284 350 S C 1.253 175.868 174.600 0.025 0.000 1.327 350 S CA -0.513 57.692 58.200 0.009 0.000 1.055 350 S CB 0.574 63.770 63.200 -0.007 0.000 0.868 350 S HN 0.231 nan 8.310 nan 0.000 0.506 351 N N 2.789 121.502 118.700 0.022 0.000 2.430 351 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 351 N C 1.117 176.633 175.510 0.010 0.000 1.032 351 N CA 1.227 54.290 53.050 0.021 0.000 0.893 351 N CB -0.103 38.394 38.487 0.016 0.000 0.957 351 N HN 0.909 nan 8.380 nan 0.000 0.442 352 E N -1.082 119.121 120.200 0.005 0.000 2.558 352 E HA 0.360 4.710 4.350 -0.000 0.000 0.205 352 E C -0.406 176.192 176.600 -0.004 0.000 1.006 352 E CA -0.433 55.965 56.400 -0.003 0.000 0.961 352 E CB 0.440 30.140 29.700 -0.002 0.000 1.044 352 E HN 0.028 nan 8.360 nan 0.000 0.465 353 A N 2.394 125.216 122.820 0.003 0.000 2.274 353 A HA 0.410 4.730 4.320 -0.000 0.000 0.309 353 A C -1.875 175.718 177.584 0.014 0.000 1.226 353 A CA -1.688 50.353 52.037 0.008 0.000 0.853 353 A CB 0.759 19.761 19.000 0.004 0.000 1.146 353 A HN -0.014 nan 8.150 nan 0.000 0.518 354 P HA -0.140 nan 4.420 nan 0.000 0.218 354 P C 1.382 178.701 177.300 0.031 0.000 1.149 354 P CA 0.666 63.725 63.100 -0.068 0.000 0.817 354 P CB 0.124 31.828 31.700 0.007 0.000 0.785 355 I N 0.112 120.808 120.570 0.209 0.000 2.361 355 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 355 I C 2.082 178.391 176.117 0.319 0.000 1.133 355 I CA 1.592 63.110 61.300 0.363 0.000 1.413 355 I CB -0.116 38.078 38.000 0.325 0.000 1.073 355 I HN -0.058 nan 8.210 nan 0.000 0.424 356 Q N 0.335 120.282 119.800 0.245 0.000 2.230 356 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 356 Q C 2.137 178.234 176.000 0.162 0.000 0.963 356 Q CA 1.282 57.205 55.803 0.199 0.000 0.866 356 Q CB -0.649 28.245 28.738 0.260 0.000 0.931 356 Q HN 0.390 nan 8.270 nan 0.000 0.452 357 R N -0.534 119.994 120.500 0.047 0.000 2.066 357 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 357 R C 1.530 177.830 176.300 0.001 0.000 1.131 357 R CA 1.281 57.351 56.100 -0.050 0.000 0.955 357 R CB -0.217 29.959 30.300 -0.206 0.000 0.851 357 R HN 0.295 nan 8.270 nan 0.000 0.432 358 F N -0.555 119.464 119.950 0.116 0.000 2.126 358 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 358 F C 2.111 177.993 175.800 0.137 0.000 1.096 358 F CA 1.304 59.374 58.000 0.117 0.000 1.255 358 F CB -0.890 38.190 39.000 0.132 0.000 0.997 358 F HN 0.249 nan 8.300 nan 0.000 0.479 359 W N 1.307 122.666 121.300 0.100 0.000 2.378 359 W HA -0.123 4.536 4.660 -0.000 0.000 0.313 359 W C 2.559 179.087 176.519 0.015 0.000 1.197 359 W CA 1.683 59.008 57.345 -0.033 0.000 1.304 359 W CB -0.506 28.688 29.460 -0.443 0.000 1.148 359 W HN -0.183 nan 8.180 nan 0.000 0.494 360 R N 0.092 120.551 120.500 -0.068 0.000 2.081 360 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 360 R C 1.802 178.024 176.300 -0.129 0.000 1.131 360 R CA 1.812 57.762 56.100 -0.251 0.000 0.960 360 R CB -0.703 29.518 30.300 -0.131 0.000 0.856 360 R HN 0.150 nan 8.270 nan 0.000 0.436 361 D N 0.517 120.901 120.400 -0.027 0.000 2.097 361 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 361 D C 1.840 178.123 176.300 -0.028 0.000 0.989 361 D CA 1.629 55.621 54.000 -0.014 0.000 0.827 361 D CB -0.341 40.496 40.800 0.063 0.000 0.966 361 D HN 0.232 nan 8.370 nan 0.000 0.456 362 A N 0.739 123.566 122.820 0.012 0.000 1.902 362 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 362 A C 1.977 179.473 177.584 -0.146 0.000 1.181 362 A CA 1.409 53.422 52.037 -0.040 0.000 0.623 362 A CB -0.845 18.129 19.000 -0.044 0.000 0.818 362 A HN 0.357 nan 8.150 nan 0.000 0.443 363 H N -0.802 118.150 119.070 -0.198 0.000 2.423 363 H HA 0.008 4.564 4.556 0.000 0.000 0.297 363 H C 2.499 177.740 175.328 -0.145 0.000 1.075 363 H CA 1.265 57.178 56.048 -0.225 0.000 1.342 363 H CB -0.104 29.404 29.762 -0.424 0.000 1.395 363 H HN 0.558 nan 8.280 nan 0.000 0.530 364 A N 0.614 123.414 122.820 -0.033 0.000 1.897 364 A HA -0.038 4.281 4.320 -0.000 0.000 0.215 364 A C 2.779 180.378 177.584 0.025 0.000 1.181 364 A CA 1.282 53.329 52.037 0.016 0.000 0.620 364 A CB -0.957 18.035 19.000 -0.014 0.000 0.821 364 A HN 0.430 nan 8.150 nan 0.000 0.443 365 G N -0.246 108.466 108.800 -0.146 0.000 2.448 365 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 365 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 365 G C 1.619 176.556 174.900 0.061 0.000 1.127 365 G CA 1.181 46.124 45.100 -0.262 0.000 0.766 365 G HN 0.573 nan 8.290 nan 0.000 0.552 366 R N 0.930 121.438 120.500 0.013 0.000 2.189 366 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 366 R C 2.403 178.719 176.300 0.026 0.000 1.092 366 R CA 1.578 57.686 56.100 0.013 0.000 0.989 366 R CB -0.625 29.637 30.300 -0.063 0.000 0.876 366 R HN 0.392 nan 8.270 nan 0.000 0.457 367 V N -1.376 118.546 119.914 0.013 0.000 3.305 367 V HA 0.005 4.125 4.120 -0.000 0.000 0.269 367 V C 1.085 177.117 176.094 -0.102 0.000 1.157 367 V CA 0.413 62.694 62.300 -0.033 0.000 1.157 367 V CB -1.100 30.713 31.823 -0.016 0.000 0.772 367 V HN 0.298 nan 8.190 nan 0.000 0.498 368 H N 0.840 119.817 119.070 -0.156 0.000 3.001 368 H HA 0.276 4.832 4.556 -0.000 0.000 0.334 368 H C 1.503 176.780 175.328 -0.085 0.000 1.034 368 H CA 0.673 56.632 56.048 -0.149 0.000 1.420 368 H CB 1.803 31.590 29.762 0.040 0.000 1.405 368 H HN 0.335 nan 8.280 nan 0.000 0.593 369 A N 5.241 127.959 122.820 -0.170 0.000 1.917 369 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 369 A C 2.458 180.113 177.584 0.118 0.000 1.182 369 A CA 1.886 53.918 52.037 -0.008 0.000 0.633 369 A CB -1.015 17.966 19.000 -0.032 0.000 0.819 369 A HN 0.829 nan 8.150 nan 0.000 0.448 370 A N -0.472 122.541 122.820 0.323 0.000 2.186 370 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 370 A C 1.654 179.209 177.584 -0.048 0.000 1.159 370 A CA 1.702 53.770 52.037 0.053 0.000 0.680 370 A CB -0.794 18.096 19.000 -0.183 0.000 0.787 370 A HN 0.752 nan 8.150 nan 0.000 0.467 371 N N -0.822 117.885 118.700 0.011 0.000 2.325 371 N HA 0.040 4.780 4.740 -0.000 0.000 0.182 371 N C -0.176 175.282 175.510 -0.086 0.000 1.088 371 N CA -0.035 52.983 53.050 -0.053 0.000 0.879 371 N CB 0.140 38.622 38.487 -0.008 0.000 0.983 371 N HN 0.439 nan 8.380 nan 0.000 0.471 372 D N 1.258 121.617 120.400 -0.068 0.000 2.451 372 D HA -0.015 4.625 4.640 -0.000 0.000 0.254 372 D C -1.633 174.553 176.300 -0.190 0.000 1.204 372 D CA -1.361 52.583 54.000 -0.092 0.000 0.896 372 D CB 1.048 41.814 40.800 -0.056 0.000 1.136 372 D HN 0.082 nan 8.370 nan 0.000 0.499 373 P HA -0.102 nan 4.420 nan 0.000 0.214 373 P C 1.146 178.086 177.300 -0.601 0.000 1.162 373 P CA 0.655 63.410 63.100 -0.574 0.000 0.871 373 P CB 0.077 31.551 31.700 -0.377 0.000 0.783 374 E N 0.019 120.095 120.200 -0.206 0.000 2.068 374 E HA -0.319 4.031 4.350 -0.000 0.000 0.207 374 E C 2.328 178.904 176.600 -0.040 0.000 1.032 374 E CA 1.327 57.711 56.400 -0.028 0.000 0.839 374 E CB -0.282 29.436 29.700 0.030 0.000 0.758 374 E HN -0.190 nan 8.360 nan 0.000 0.457 375 R N 0.094 120.554 120.500 -0.067 0.000 2.091 375 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 375 R C 2.136 178.417 176.300 -0.030 0.000 1.136 375 R CA 1.521 57.605 56.100 -0.027 0.000 0.959 375 R CB -0.815 29.469 30.300 -0.027 0.000 0.856 375 R HN 0.362 nan 8.270 nan 0.000 0.437 376 A N -0.451 122.291 122.820 -0.130 0.000 1.929 376 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 376 A C 1.918 179.535 177.584 0.054 0.000 1.176 376 A CA 0.959 52.933 52.037 -0.105 0.000 0.628 376 A CB -0.572 18.283 19.000 -0.241 0.000 0.816 376 A HN 0.298 nan 8.150 nan 0.000 0.444 377 Y N -0.157 120.165 120.300 0.035 0.000 2.242 377 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 377 Y C 2.608 178.571 175.900 0.106 0.000 1.137 377 Y CA 0.448 58.589 58.100 0.069 0.000 1.181 377 Y CB -1.117 37.369 38.460 0.042 0.000 0.989 377 Y HN 0.088 nan 8.280 nan 0.000 0.527 378 V N 0.235 120.288 119.914 0.231 0.000 2.407 378 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 378 V C 2.306 178.499 176.094 0.164 0.000 1.055 378 V CA 1.680 64.084 62.300 0.174 0.000 1.049 378 V CB -0.720 31.182 31.823 0.131 0.000 0.662 378 V HN 0.337 nan 8.190 nan 0.000 0.455 379 I N -0.865 119.804 120.570 0.165 0.000 2.179 379 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 379 I C 2.289 178.526 176.117 0.201 0.000 1.088 379 I CA 2.112 63.518 61.300 0.176 0.000 1.357 379 I CB -0.384 37.700 38.000 0.139 0.000 1.051 379 I HN 0.356 nan 8.210 nan 0.000 0.409 380 F N 1.397 121.380 119.950 0.055 0.000 2.234 380 F HA 0.011 4.538 4.527 -0.000 0.000 0.296 380 F C 2.279 178.079 175.800 -0.000 0.000 1.089 380 F CA 1.320 59.328 58.000 0.013 0.000 1.343 380 F CB -0.478 38.513 39.000 -0.015 0.000 1.040 380 F HN -0.049 nan 8.300 nan 0.000 0.498 381 G N 0.564 109.354 108.800 -0.016 0.000 2.433 381 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.216 381 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.216 381 G C 1.498 176.240 174.900 -0.263 0.000 1.186 381 G CA 0.997 45.930 45.100 -0.279 0.000 0.779 381 G HN 0.309 nan 8.290 nan 0.000 0.543 382 N N 0.179 118.888 118.700 0.015 0.000 2.061 382 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 382 N C 1.929 177.470 175.510 0.052 0.000 1.030 382 N CA 1.353 54.463 53.050 0.100 0.000 0.856 382 N CB -0.685 37.883 38.487 0.135 0.000 1.023 382 N HN 0.525 nan 8.380 nan 0.000 0.424 383 H N 1.057 120.102 119.070 -0.041 0.000 2.353 383 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 383 H C 1.226 176.446 175.328 -0.181 0.000 1.090 383 H CA 1.194 57.230 56.048 -0.019 0.000 1.327 383 H CB 0.364 30.165 29.762 0.066 0.000 1.383 383 H HN 0.162 nan 8.280 nan 0.000 0.508 384 E N 0.500 120.466 120.200 -0.389 0.000 2.051 384 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 384 E C 2.272 178.708 176.600 -0.272 0.000 0.991 384 E CA 0.757 56.872 56.400 -0.476 0.000 0.799 384 E CB -0.618 28.633 29.700 -0.749 0.000 0.748 384 E HN 0.553 nan 8.360 nan 0.000 0.449 385 F N -0.280 119.577 119.950 -0.154 0.000 2.748 385 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 385 F C 1.779 177.514 175.800 -0.107 0.000 1.154 385 F CA 0.226 58.165 58.000 -0.102 0.000 1.446 385 F CB 0.376 39.341 39.000 -0.058 0.000 1.112 385 F HN 0.196 nan 8.300 nan 0.000 0.584 386 G N 0.292 109.094 108.800 0.003 0.000 2.234 386 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.235 386 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.235 386 G C 0.249 175.134 174.900 -0.025 0.000 0.997 386 G CA -0.306 44.764 45.100 -0.050 0.000 0.623 386 G HN 0.066 nan 8.290 nan 0.000 0.514 387 L N 2.272 123.514 121.223 0.032 0.000 2.483 387 L HA 0.406 4.746 4.340 -0.000 0.000 0.277 387 L C -0.644 176.231 176.870 0.009 0.000 1.248 387 L CA -0.646 54.213 54.840 0.033 0.000 0.825 387 L CB -0.624 41.482 42.059 0.079 0.000 1.096 387 L HN 0.062 nan 8.230 nan 0.000 0.512 388 P HA 0.000 nan 4.420 nan 0.000 0.216 388 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 388 P CB 0.000 31.691 31.700 -0.015 0.000 0.726