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 1y1i_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLXXX XXXXXXXXXA AAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE CHRSYCYRYR cAARSQNTPD SSASNLGFRc AADRLPT 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 86 L HA 0.000 nan 4.340 nan 0.000 0.249 86 L C 0.000 176.606 176.870 -0.440 0.000 1.165 86 L CA 0.000 54.480 54.840 -0.600 0.000 0.813 86 L CB 0.000 41.743 42.059 -0.527 0.000 0.961 87 A N -0.559 122.075 122.820 -0.309 0.000 3.181 87 A HA 0.437 4.755 4.320 -0.003 0.000 0.293 87 A C 0.852 178.528 177.584 0.154 0.000 1.346 87 A CA 0.268 52.289 52.037 -0.027 0.000 1.018 87 A CB -1.100 17.949 19.000 0.081 0.000 1.093 87 A HN 1.045 nan 8.150 nan 0.000 0.629 88 H N -0.764 118.313 119.070 0.011 0.000 2.563 88 H HA 0.031 4.585 4.556 -0.003 0.000 0.272 88 H C 1.203 176.650 175.328 0.198 0.000 1.005 88 H CA 0.733 56.774 56.048 -0.012 0.000 1.171 88 H CB 0.468 30.116 29.762 -0.190 0.000 1.351 88 H HN 0.517 nan 8.280 nan 0.000 0.602 89 S N 0.173 116.042 115.700 0.283 0.000 2.578 89 S HA 0.019 4.487 4.470 -0.003 0.000 0.231 89 S C 0.472 175.181 174.600 0.180 0.000 0.994 89 S CA -0.444 57.900 58.200 0.239 0.000 0.956 89 S CB 0.297 63.625 63.200 0.212 0.000 0.870 89 S HN 0.421 nan 8.310 nan 0.000 0.494 90 K N 1.463 121.980 120.400 0.195 0.000 2.380 90 K HA 0.234 4.552 4.320 -0.003 0.000 0.267 90 K C -0.287 176.352 176.600 0.065 0.000 0.990 90 K CA 0.298 56.654 56.287 0.114 0.000 0.946 90 K CB 0.363 32.937 32.500 0.124 0.000 0.937 90 K HN 0.101 nan 8.250 nan 0.000 0.491 91 M N 2.226 121.849 119.600 0.038 0.000 2.662 91 M HA 0.337 4.815 4.480 -0.003 0.000 0.310 91 M C -0.767 175.564 176.300 0.051 0.000 1.204 91 M CA -1.395 53.930 55.300 0.043 0.000 0.891 91 M CB 2.261 34.902 32.600 0.068 0.000 1.732 91 M HN 0.619 nan 8.290 nan 0.000 0.467 92 V N -0.600 119.320 119.914 0.009 0.000 2.715 92 V HA 0.714 4.832 4.120 -0.003 0.000 0.310 92 V C -2.789 173.206 176.094 -0.166 0.000 1.054 92 V CA -2.253 60.016 62.300 -0.051 0.000 0.928 92 V CB 1.382 33.133 31.823 -0.120 0.000 1.007 92 V HN 0.645 nan 8.190 nan 0.000 0.437 93 P HA 0.373 nan 4.420 nan 0.000 0.282 93 P C -0.749 176.153 177.300 -0.663 0.000 1.274 93 P CA -0.010 62.664 63.100 -0.709 0.000 0.770 93 P CB 0.818 32.216 31.700 -0.503 0.000 0.867 94 I N 6.439 126.489 120.570 -0.867 0.000 2.331 94 I HA 0.263 4.431 4.170 -0.003 0.000 0.292 94 I C -1.914 173.827 176.117 -0.627 0.000 0.998 94 I CA -2.893 57.851 61.300 -0.926 0.000 1.267 94 I CB 1.069 38.402 38.000 -1.112 0.000 1.386 94 I HN 0.145 nan 8.210 nan 0.000 0.476 95 P HA 0.169 nan 4.420 nan 0.000 0.275 95 P C -0.328 176.980 177.300 0.014 0.000 1.227 95 P CA -0.410 62.547 63.100 -0.240 0.000 0.781 95 P CB 0.787 32.376 31.700 -0.186 0.000 0.906 96 A N 2.373 125.220 122.820 0.046 0.000 2.587 96 A HA 0.441 4.759 4.320 -0.003 0.000 0.233 96 A C 0.869 178.535 177.584 0.138 0.000 1.049 96 A CA 1.255 53.353 52.037 0.102 0.000 0.754 96 A CB -1.039 17.990 19.000 0.048 0.000 0.977 96 A HN 0.842 nan 8.150 nan 0.000 0.509 97 G N -0.759 108.095 108.800 0.090 0.000 2.349 97 G HA2 0.528 4.486 3.960 -0.003 0.000 0.294 97 G HA3 0.528 4.486 3.960 -0.003 0.000 0.294 97 G C -1.557 173.314 174.900 -0.049 0.000 1.380 97 G CA -0.103 45.050 45.100 0.088 0.000 0.811 97 G HN 1.250 nan 8.290 nan 0.000 0.519 98 V N 0.609 120.539 119.914 0.027 0.000 2.555 98 V HA 0.854 4.972 4.120 -0.003 0.000 0.302 98 V C -0.528 175.661 176.094 0.159 0.000 1.038 98 V CA -0.512 61.804 62.300 0.026 0.000 0.887 98 V CB 1.011 32.839 31.823 0.008 0.000 0.991 98 V HN 1.154 nan 8.190 nan 0.000 0.434 99 F N 1.019 120.911 119.950 -0.096 0.000 2.662 99 F HA 0.700 5.226 4.527 -0.003 0.000 0.312 99 F C -0.271 175.558 175.800 0.048 0.000 1.113 99 F CA -0.917 57.105 58.000 0.037 0.000 0.951 99 F CB 1.450 40.528 39.000 0.130 0.000 1.344 99 F HN 0.276 nan 8.300 nan 0.000 0.462 100 T N 4.201 118.746 114.554 -0.014 0.000 2.738 100 T HA 0.294 4.642 4.350 -0.003 0.000 0.294 100 T C -0.141 174.382 174.700 -0.295 0.000 0.914 100 T CA -0.108 61.887 62.100 -0.175 0.000 1.052 100 T CB -0.115 68.783 68.868 0.049 0.000 0.897 100 T HN 0.724 nan 8.240 nan 0.000 0.522 101 M N 3.836 123.049 119.600 -0.646 0.000 2.216 101 M HA 0.508 4.986 4.480 -0.003 0.000 0.356 101 M C 0.700 176.897 176.300 -0.173 0.000 1.205 101 M CA 0.800 55.890 55.300 -0.350 0.000 1.122 101 M CB 0.027 32.354 32.600 -0.455 0.000 1.571 101 M HN 0.866 nan 8.290 nan 0.000 0.464 102 G N 2.098 110.858 108.800 -0.067 0.000 2.660 102 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.215 102 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.215 102 G C -0.663 174.191 174.900 -0.076 0.000 1.345 102 G CA -0.269 44.785 45.100 -0.078 0.000 0.877 102 G HN 0.974 nan 8.290 nan 0.000 0.549 103 T N -1.246 113.264 114.554 -0.073 0.000 3.012 103 T HA 0.524 4.872 4.350 -0.003 0.000 0.330 103 T C -0.549 174.114 174.700 -0.062 0.000 1.321 103 T CA 0.342 62.394 62.100 -0.081 0.000 1.067 103 T CB 1.497 70.303 68.868 -0.103 0.000 1.235 103 T HN 0.466 nan 8.240 nan 0.000 0.479 104 D N 2.103 122.468 120.400 -0.058 0.000 2.328 104 D HA 0.143 4.781 4.640 -0.003 0.000 0.226 104 D C 0.109 176.384 176.300 -0.042 0.000 1.066 104 D CA 0.279 54.254 54.000 -0.042 0.000 0.861 104 D CB 0.427 41.208 40.800 -0.033 0.000 0.912 104 D HN 0.456 nan 8.370 nan 0.000 0.521 105 D N 0.879 121.245 120.400 -0.056 0.000 2.943 105 D HA 0.121 4.759 4.640 -0.003 0.000 0.347 105 D C -2.512 173.753 176.300 -0.059 0.000 1.305 105 D CA -1.928 52.040 54.000 -0.053 0.000 0.870 105 D CB 0.769 41.533 40.800 -0.060 0.000 1.081 105 D HN -0.015 nan 8.370 nan 0.000 0.492 106 P HA 0.055 nan 4.420 nan 0.000 0.267 106 P C 0.511 177.784 177.300 -0.045 0.000 1.209 106 P CA -0.055 63.011 63.100 -0.057 0.000 0.763 106 P CB 1.198 32.874 31.700 -0.039 0.000 0.816 107 Q N 2.032 121.790 119.800 -0.069 0.000 2.424 107 Q HA 0.186 4.525 4.340 -0.003 0.000 0.204 107 Q C 0.578 176.577 176.000 -0.001 0.000 0.933 107 Q CA 0.723 56.515 55.803 -0.018 0.000 0.929 107 Q CB 0.314 29.036 28.738 -0.026 0.000 1.037 107 Q HN 0.584 nan 8.270 nan 0.000 0.511 108 I N 0.529 121.081 120.570 -0.030 0.000 2.560 108 I HA 0.160 4.328 4.170 -0.003 0.000 0.278 108 I C 0.521 176.639 176.117 0.002 0.000 1.089 108 I CA -0.244 61.056 61.300 -0.000 0.000 1.086 108 I CB 1.669 39.670 38.000 0.003 0.000 1.202 108 I HN -0.204 nan 8.210 nan 0.000 0.471 109 K N 2.630 123.032 120.400 0.003 0.000 2.062 109 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 109 K C 1.812 178.407 176.600 -0.007 0.000 1.051 109 K CA 0.956 57.238 56.287 -0.009 0.000 0.941 109 K CB 0.080 32.574 32.500 -0.009 0.000 0.719 109 K HN 0.537 nan 8.250 nan 0.000 0.440 110 Q N 1.168 120.975 119.800 0.012 0.000 2.242 110 Q HA -0.245 4.093 4.340 -0.003 0.000 0.211 110 Q C 0.584 176.626 176.000 0.069 0.000 0.992 110 Q CA 1.790 57.610 55.803 0.027 0.000 0.889 110 Q CB 0.013 28.773 28.738 0.038 0.000 0.913 110 Q HN 0.240 nan 8.270 nan 0.000 0.422 111 D N -1.289 119.168 120.400 0.095 0.000 2.340 111 D HA 0.091 4.729 4.640 -0.003 0.000 0.220 111 D C 0.531 176.838 176.300 0.011 0.000 1.039 111 D CA 0.914 55.037 54.000 0.205 0.000 0.866 111 D CB 0.131 41.072 40.800 0.236 0.000 0.913 111 D HN 0.478 nan 8.370 nan 0.000 0.523 112 G N 1.755 110.505 108.800 -0.083 0.000 2.272 112 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.280 112 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.280 112 G C 0.830 175.746 174.900 0.027 0.000 1.067 112 G CA 0.329 45.338 45.100 -0.151 0.000 0.902 112 G HN 0.348 nan 8.290 nan 0.000 0.500 113 E N -0.229 119.972 120.200 0.002 0.000 2.112 113 E HA 0.231 4.579 4.350 -0.003 0.000 0.190 113 E C 1.931 178.530 176.600 -0.003 0.000 0.979 113 E CA 0.833 57.230 56.400 -0.006 0.000 0.814 113 E CB 0.103 29.780 29.700 -0.038 0.000 0.762 113 E HN 0.823 nan 8.360 nan 0.000 0.460 114 A N 2.353 125.172 122.820 -0.002 0.000 2.302 114 A HA 0.363 4.681 4.320 -0.003 0.000 0.285 114 A C -2.313 175.303 177.584 0.052 0.000 1.105 114 A CA -1.352 50.686 52.037 0.002 0.000 0.816 114 A CB 0.163 19.153 19.000 -0.017 0.000 1.067 114 A HN -0.076 nan 8.150 nan 0.000 0.489 115 P HA 0.450 nan 4.420 nan 0.000 0.284 115 P C -0.348 176.935 177.300 -0.029 0.000 1.258 115 P CA -0.228 62.873 63.100 0.001 0.000 0.824 115 P CB 1.254 32.956 31.700 0.003 0.000 1.038 116 A N 3.546 126.338 122.820 -0.048 0.000 2.483 116 A HA 0.401 4.719 4.320 -0.003 0.000 0.238 116 A C 0.555 178.087 177.584 -0.086 0.000 1.070 116 A CA 0.038 52.030 52.037 -0.076 0.000 0.770 116 A CB -0.168 18.793 19.000 -0.065 0.000 1.008 116 A HN 0.700 nan 8.150 nan 0.000 0.497 117 R N 1.833 122.251 120.500 -0.137 0.000 2.566 117 R HA 0.446 4.784 4.340 -0.003 0.000 0.271 117 R C -1.386 174.778 176.300 -0.227 0.000 1.071 117 R CA -1.007 55.003 56.100 -0.149 0.000 0.915 117 R CB 1.033 31.248 30.300 -0.142 0.000 1.228 117 R HN 0.578 nan 8.270 nan 0.000 0.449 118 R N 1.914 122.306 120.500 -0.180 0.000 2.267 118 R HA 0.361 4.699 4.340 -0.003 0.000 0.319 118 R C -0.432 175.729 176.300 -0.232 0.000 1.067 118 R CA -0.560 55.416 56.100 -0.207 0.000 0.936 118 R CB 1.281 31.512 30.300 -0.115 0.000 1.006 118 R HN 0.431 nan 8.270 nan 0.000 0.452 119 V N 2.523 122.225 119.914 -0.353 0.000 2.680 119 V HA 0.382 4.500 4.120 -0.003 0.000 0.309 119 V C 0.191 176.196 176.094 -0.148 0.000 1.052 119 V CA -0.780 61.357 62.300 -0.272 0.000 0.908 119 V CB 2.342 33.932 31.823 -0.388 0.000 1.001 119 V HN 0.682 nan 8.190 nan 0.000 0.431 120 T N 5.675 120.182 114.554 -0.079 0.000 2.794 120 T HA 0.652 5.000 4.350 -0.003 0.000 0.280 120 T C -0.555 174.112 174.700 -0.054 0.000 0.987 120 T CA -0.295 61.771 62.100 -0.057 0.000 0.993 120 T CB 0.961 69.804 68.868 -0.042 0.000 0.939 120 T HN 0.301 nan 8.240 nan 0.000 0.449 121 I N 2.787 123.295 120.570 -0.104 0.000 2.498 121 I HA 0.352 4.520 4.170 -0.003 0.000 0.290 121 I C -0.066 176.041 176.117 -0.016 0.000 1.032 121 I CA -0.889 60.355 61.300 -0.093 0.000 1.073 121 I CB 2.035 39.903 38.000 -0.220 0.000 1.251 121 I HN 0.540 nan 8.210 nan 0.000 0.426 122 D N 3.618 124.029 120.400 0.018 0.000 2.344 122 D HA 0.373 5.011 4.640 -0.003 0.000 0.244 122 D C 0.312 176.709 176.300 0.161 0.000 1.134 122 D CA -0.032 54.005 54.000 0.062 0.000 0.930 122 D CB 1.636 42.460 40.800 0.041 0.000 1.175 122 D HN 0.614 nan 8.370 nan 0.000 0.437 123 A N 1.296 124.194 122.820 0.129 0.000 2.498 123 A HA 0.427 4.745 4.320 -0.003 0.000 0.239 123 A C -0.330 177.373 177.584 0.199 0.000 1.068 123 A CA 0.226 52.331 52.037 0.115 0.000 0.766 123 A CB -0.372 18.619 19.000 -0.015 0.000 1.003 123 A HN 0.489 nan 8.150 nan 0.000 0.497 124 F N 0.022 119.866 119.950 -0.177 0.000 3.090 124 F HA 0.776 5.301 4.527 -0.003 0.000 0.324 124 F C -1.656 173.919 175.800 -0.376 0.000 1.189 124 F CA -1.953 55.972 58.000 -0.124 0.000 0.907 124 F CB 0.708 39.721 39.000 0.022 0.000 1.445 124 F HN 0.428 nan 8.300 nan 0.000 0.500 125 Y N 1.086 121.219 120.300 -0.278 0.000 2.524 125 Y HA 0.739 5.287 4.550 -0.003 0.000 0.344 125 Y C -0.527 175.172 175.900 -0.336 0.000 1.012 125 Y CA -1.030 56.845 58.100 -0.375 0.000 1.068 125 Y CB 2.312 40.699 38.460 -0.122 0.000 1.249 125 Y HN 0.746 nan 8.280 nan 0.000 0.468 126 M N 1.933 121.436 119.600 -0.161 0.000 2.378 126 M HA 0.392 4.871 4.480 -0.003 0.000 0.289 126 M C -1.891 174.408 176.300 -0.002 0.000 1.136 126 M CA -0.630 54.639 55.300 -0.052 0.000 0.917 126 M CB 1.398 33.880 32.600 -0.197 0.000 1.669 126 M HN 0.497 nan 8.290 nan 0.000 0.461 127 D N 3.365 123.807 120.400 0.071 0.000 2.533 127 D HA 0.204 4.842 4.640 -0.003 0.000 0.236 127 D C 0.817 177.100 176.300 -0.029 0.000 1.137 127 D CA 0.741 54.775 54.000 0.057 0.000 0.867 127 D CB 1.087 41.960 40.800 0.122 0.000 1.170 127 D HN 0.765 nan 8.370 nan 0.000 0.474 128 A N 3.193 125.932 122.820 -0.134 0.000 2.015 128 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 128 A C 0.104 177.491 177.584 -0.330 0.000 1.163 128 A CA 1.169 53.021 52.037 -0.308 0.000 0.646 128 A CB -0.174 18.473 19.000 -0.588 0.000 0.806 128 A HN 0.545 nan 8.150 nan 0.000 0.448 129 Y N -0.480 119.868 120.300 0.080 0.000 2.485 129 Y HA 0.467 5.015 4.550 -0.003 0.000 0.345 129 Y C 0.144 176.036 175.900 -0.013 0.000 0.998 129 Y CA -1.706 56.404 58.100 0.018 0.000 1.059 129 Y CB 0.857 39.270 38.460 -0.077 0.000 1.234 129 Y HN 0.185 nan 8.280 nan 0.000 0.461 130 E N 0.786 121.070 120.200 0.141 0.000 2.508 130 E HA 0.083 4.432 4.350 -0.003 0.000 0.266 130 E C -0.779 175.760 176.600 -0.101 0.000 1.010 130 E CA 0.003 56.407 56.400 0.007 0.000 0.955 130 E CB 0.560 30.259 29.700 -0.001 0.000 0.946 130 E HN 0.270 nan 8.360 nan 0.000 0.454 131 V N 3.497 123.218 119.914 -0.321 0.000 2.508 131 V HA 0.004 4.122 4.120 -0.003 0.000 0.281 131 V C 0.505 176.420 176.094 -0.299 0.000 1.041 131 V CA -0.016 62.032 62.300 -0.420 0.000 1.016 131 V CB 0.807 32.035 31.823 -0.991 0.000 0.984 131 V HN 0.739 nan 8.190 nan 0.000 0.478 132 S N 4.418 120.036 115.700 -0.137 0.000 2.652 132 S HA 0.274 4.742 4.470 -0.003 0.000 0.270 132 S C 1.047 175.671 174.600 0.039 0.000 1.243 132 S CA -0.739 57.431 58.200 -0.051 0.000 0.999 132 S CB 0.873 64.062 63.200 -0.018 0.000 0.973 132 S HN 0.641 nan 8.310 nan 0.000 0.544 133 N N 1.346 120.115 118.700 0.115 0.000 2.137 133 N HA -0.120 4.618 4.740 -0.003 0.000 0.190 133 N C 1.600 177.294 175.510 0.306 0.000 1.017 133 N CA 1.908 55.116 53.050 0.265 0.000 0.859 133 N CB -1.012 37.632 38.487 0.262 0.000 1.002 133 N HN 0.735 nan 8.380 nan 0.000 0.428 134 T N 1.767 116.451 114.554 0.216 0.000 2.737 134 T HA -0.058 4.290 4.350 -0.003 0.000 0.265 134 T C 1.615 176.445 174.700 0.217 0.000 1.038 134 T CA 0.828 63.053 62.100 0.209 0.000 1.144 134 T CB -0.017 68.947 68.868 0.160 0.000 0.866 134 T HN 0.186 nan 8.240 nan 0.000 0.434 135 E N 0.839 121.165 120.200 0.211 0.000 2.049 135 E HA -0.118 4.230 4.350 -0.003 0.000 0.198 135 E C 1.881 178.677 176.600 0.326 0.000 1.007 135 E CA 1.081 57.643 56.400 0.269 0.000 0.809 135 E CB -0.693 29.151 29.700 0.239 0.000 0.749 135 E HN 0.461 nan 8.360 nan 0.000 0.450 136 F N 1.789 121.750 119.950 0.018 0.000 2.091 136 F HA -0.226 4.299 4.527 -0.003 0.000 0.299 136 F C 2.502 178.283 175.800 -0.030 0.000 1.103 136 F CA 2.046 60.011 58.000 -0.059 0.000 1.228 136 F CB -0.145 38.612 39.000 -0.404 0.000 0.984 136 F HN 0.080 nan 8.300 nan 0.000 0.477 137 E N 0.068 120.362 120.200 0.157 0.000 2.118 137 E HA -0.261 4.087 4.350 -0.003 0.000 0.195 137 E C 2.142 178.774 176.600 0.053 0.000 0.992 137 E CA 1.556 58.087 56.400 0.219 0.000 0.804 137 E CB -0.060 29.875 29.700 0.391 0.000 0.741 137 E HN 0.419 nan 8.360 nan 0.000 0.458 138 K N -0.142 120.304 120.400 0.078 0.000 2.032 138 K HA -0.190 4.129 4.320 -0.003 0.000 0.209 138 K C 2.077 178.524 176.600 -0.254 0.000 1.048 138 K CA 1.454 57.766 56.287 0.041 0.000 0.927 138 K CB -0.429 32.198 32.500 0.211 0.000 0.712 138 K HN 0.177 nan 8.250 nan 0.000 0.441 139 F N 1.996 121.536 119.950 -0.684 0.000 2.065 139 F HA -0.244 4.282 4.527 -0.003 0.000 0.298 139 F C 1.895 177.127 175.800 -0.947 0.000 1.112 139 F CA 1.376 58.501 58.000 -1.459 0.000 1.212 139 F CB -0.607 37.741 39.000 -1.087 0.000 0.975 139 F HN -0.275 nan 8.300 nan 0.000 0.476 140 V N 0.851 120.215 119.914 -0.917 0.000 2.548 140 V HA -0.254 3.865 4.120 -0.003 0.000 0.249 140 V C 2.141 178.020 176.094 -0.359 0.000 1.055 140 V CA 1.854 63.745 62.300 -0.682 0.000 1.065 140 V CB -0.976 30.701 31.823 -0.244 0.000 0.681 140 V HN 0.331 nan 8.190 nan 0.000 0.462 141 N N 0.050 118.607 118.700 -0.238 0.000 2.120 141 N HA -0.146 4.592 4.740 -0.003 0.000 0.188 141 N C 2.144 177.575 175.510 -0.131 0.000 1.024 141 N CA 1.790 54.774 53.050 -0.111 0.000 0.852 141 N CB -0.338 38.133 38.487 -0.027 0.000 1.003 141 N HN 0.449 nan 8.380 nan 0.000 0.424 142 S N -0.921 114.655 115.700 -0.206 0.000 2.377 142 S HA -0.036 4.432 4.470 -0.003 0.000 0.223 142 S C 1.784 176.305 174.600 -0.132 0.000 1.030 142 S CA 1.724 59.869 58.200 -0.091 0.000 0.970 142 S CB -0.305 62.929 63.200 0.056 0.000 0.830 142 S HN 0.566 nan 8.310 nan 0.000 0.473 143 T N -3.263 111.091 114.554 -0.334 0.000 2.990 143 T HA 0.407 4.755 4.350 -0.003 0.000 0.249 143 T C 1.545 176.119 174.700 -0.210 0.000 1.039 143 T CA 0.834 62.771 62.100 -0.272 0.000 1.036 143 T CB -0.190 68.391 68.868 -0.479 0.000 0.994 143 T HN 0.948 nan 8.240 nan 0.000 0.489 144 G N 1.290 109.944 108.800 -0.243 0.000 2.225 144 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.267 144 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.267 144 G C -0.121 174.686 174.900 -0.155 0.000 1.024 144 G CA 0.191 45.196 45.100 -0.158 0.000 0.784 144 G HN 0.811 nan 8.290 nan 0.000 0.507 145 Y N -0.565 119.471 120.300 -0.440 0.000 2.717 145 Y HA 0.386 4.934 4.550 -0.003 0.000 0.330 145 Y C 0.445 176.272 175.900 -0.122 0.000 1.217 145 Y CA -0.511 57.385 58.100 -0.340 0.000 1.506 145 Y CB 0.498 38.584 38.460 -0.622 0.000 1.268 145 Y HN 0.252 nan 8.280 nan 0.000 0.561 146 L N 7.933 128.749 121.223 -0.677 0.000 2.276 146 L HA 0.331 4.670 4.340 -0.003 0.000 0.286 146 L C 0.154 176.590 176.870 -0.724 0.000 1.024 146 L CA -0.309 54.261 54.840 -0.450 0.000 0.826 146 L CB 0.617 42.519 42.059 -0.263 0.000 1.211 146 L HN 0.847 nan 8.230 nan 0.000 0.422 147 T N 0.143 114.558 114.554 -0.232 0.000 2.795 147 T HA 0.098 4.446 4.350 -0.003 0.000 0.314 147 T C 0.982 175.682 174.700 0.000 0.000 1.069 147 T CA -0.233 61.901 62.100 0.057 0.000 1.071 147 T CB 0.558 69.678 68.868 0.419 0.000 0.988 147 T HN 0.702 nan 8.240 nan 0.000 0.543 148 E N 0.951 121.207 120.200 0.093 0.000 2.153 148 E HA -0.102 4.246 4.350 -0.003 0.000 0.194 148 E C 2.489 179.146 176.600 0.096 0.000 0.988 148 E CA 1.011 57.400 56.400 -0.018 0.000 0.811 148 E CB -0.406 29.372 29.700 0.130 0.000 0.746 148 E HN 0.825 nan 8.360 nan 0.000 0.466 149 A N 1.644 124.622 122.820 0.264 0.000 1.978 149 A HA -0.249 4.070 4.320 -0.003 0.000 0.220 149 A C 1.906 179.588 177.584 0.164 0.000 1.170 149 A CA 1.489 53.688 52.037 0.269 0.000 0.636 149 A CB -0.330 18.819 19.000 0.247 0.000 0.810 149 A HN 0.193 nan 8.150 nan 0.000 0.448 150 E N -0.323 119.949 120.200 0.121 0.000 2.076 150 E HA -0.123 4.225 4.350 -0.003 0.000 0.190 150 E C 2.047 178.645 176.600 -0.003 0.000 0.979 150 E CA 1.031 57.472 56.400 0.068 0.000 0.807 150 E CB -0.131 29.620 29.700 0.086 0.000 0.761 150 E HN 0.553 nan 8.360 nan 0.000 0.454 151 K N 0.343 120.687 120.400 -0.093 0.000 2.009 151 K HA -0.134 4.185 4.320 -0.003 0.000 0.210 151 K C 1.910 178.404 176.600 -0.177 0.000 1.049 151 K CA 1.355 57.521 56.287 -0.202 0.000 0.929 151 K CB -0.207 32.078 32.500 -0.359 0.000 0.714 151 K HN 0.056 nan 8.250 nan 0.000 0.440 152 F N -0.126 119.833 119.950 0.015 0.000 2.293 152 F HA -0.003 4.522 4.527 -0.003 0.000 0.300 152 F C 1.824 177.617 175.800 -0.011 0.000 1.086 152 F CA 1.220 59.221 58.000 0.002 0.000 1.375 152 F CB -0.518 38.483 39.000 0.001 0.000 1.045 152 F HN 0.324 nan 8.300 nan 0.000 0.516 153 G N 0.221 109.109 108.800 0.147 0.000 2.179 153 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.260 153 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.260 153 G C -0.415 174.512 174.900 0.047 0.000 0.977 153 G CA 0.367 45.511 45.100 0.073 0.000 0.641 153 G HN 0.564 nan 8.290 nan 0.000 0.533 154 D N -1.478 118.958 120.400 0.059 0.000 2.599 154 D HA 0.773 5.412 4.640 -0.003 0.000 0.252 154 D C -0.429 175.837 176.300 -0.057 0.000 1.232 154 D CA 0.036 54.020 54.000 -0.026 0.000 0.819 154 D CB 1.197 41.953 40.800 -0.073 0.000 1.401 154 D HN 0.482 nan 8.370 nan 0.000 0.429 155 S N -1.014 114.615 115.700 -0.118 0.000 2.656 155 S HA 0.635 5.103 4.470 -0.003 0.000 0.273 155 S C -1.879 172.697 174.600 -0.040 0.000 1.168 155 S CA -0.860 57.285 58.200 -0.092 0.000 0.817 155 S CB 0.486 63.694 63.200 0.013 0.000 1.146 155 S HN 0.341 nan 8.310 nan 0.000 0.475 156 F N 2.003 122.148 119.950 0.326 0.000 2.411 156 F HA 0.522 5.047 4.527 -0.003 0.000 0.355 156 F C 0.200 176.416 175.800 0.693 0.000 1.117 156 F CA -0.379 57.864 58.000 0.406 0.000 1.139 156 F CB 1.145 40.258 39.000 0.189 0.000 1.120 156 F HN 0.168 nan 8.300 nan 0.000 0.493 157 V N 4.824 125.255 119.914 0.861 0.000 2.581 157 V HA 0.273 4.391 4.120 -0.003 0.000 0.303 157 V C -0.238 176.231 176.094 0.625 0.000 1.041 157 V CA -1.382 61.377 62.300 0.766 0.000 0.907 157 V CB 1.907 34.022 31.823 0.487 0.000 0.994 157 V HN 0.593 nan 8.190 nan 0.000 0.442 158 F N 2.410 122.475 119.950 0.192 0.000 2.543 158 F HA 0.113 4.638 4.527 -0.003 0.000 0.375 158 F C 1.597 177.414 175.800 0.028 0.000 1.075 158 F CA 0.188 58.075 58.000 -0.188 0.000 1.225 158 F CB 0.772 39.681 39.000 -0.153 0.000 1.099 158 F HN 0.870 nan 8.300 nan 0.000 0.561 159 E N 4.219 124.251 120.200 -0.280 0.000 2.130 159 E HA -0.175 4.173 4.350 -0.003 0.000 0.196 159 E C 2.106 178.389 176.600 -0.527 0.000 0.998 159 E CA 1.530 57.762 56.400 -0.280 0.000 0.806 159 E CB -0.437 29.156 29.700 -0.178 0.000 0.738 159 E HN 0.971 nan 8.360 nan 0.000 0.459 160 G N 0.261 108.278 108.800 -1.304 0.000 2.537 160 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.220 160 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.220 160 G C 1.229 175.913 174.900 -0.361 0.000 1.111 160 G CA 1.045 45.550 45.100 -0.991 0.000 0.748 160 G HN 0.316 nan 8.290 nan 0.000 0.564 161 M N -0.104 119.379 119.600 -0.195 0.000 2.502 161 M HA 0.407 4.885 4.480 -0.003 0.000 0.351 161 M C 0.118 176.446 176.300 0.047 0.000 1.118 161 M CA -0.162 55.157 55.300 0.032 0.000 0.952 161 M CB 0.769 33.493 32.600 0.206 0.000 1.424 161 M HN -0.053 nan 8.290 nan 0.000 0.529 176 A N 1.059 123.616 122.820 -0.439 0.000 2.067 176 A HA 0.607 4.925 4.320 -0.003 0.000 0.217 176 A C 1.183 178.605 177.584 -0.270 0.000 1.156 176 A CA 1.912 53.749 52.037 -0.333 0.000 0.683 176 A CB -0.097 18.636 19.000 -0.445 0.000 0.808 176 A HN 2.529 nan 8.150 nan 0.000 0.455 177 A N -1.799 120.828 122.820 -0.321 0.000 2.594 177 A HA 0.653 4.971 4.320 -0.003 0.000 0.291 177 A C -2.393 174.840 177.584 -0.584 0.000 1.105 177 A CA -1.170 50.410 52.037 -0.762 0.000 0.694 177 A CB 0.211 18.056 19.000 -1.925 0.000 1.291 177 A HN -0.073 nan 8.150 nan 0.000 0.410 178 P HA -0.110 nan 4.420 nan 0.000 0.221 178 P C 0.842 178.101 177.300 -0.067 0.000 1.145 178 P CA 1.714 64.705 63.100 -0.182 0.000 0.795 178 P CB -0.070 31.592 31.700 -0.063 0.000 0.775 179 W N -3.279 118.034 121.300 0.022 0.000 3.139 179 W HA 0.262 4.921 4.660 -0.003 0.000 0.260 179 W C -0.168 176.293 176.519 -0.096 0.000 1.312 179 W CA -0.855 56.461 57.345 -0.049 0.000 1.606 179 W CB -1.419 28.036 29.460 -0.009 0.000 1.118 179 W HN -0.191 nan 8.180 nan 0.000 0.675 180 W N 2.564 123.877 121.300 0.022 0.000 2.342 180 W HA 0.519 5.177 4.660 -0.003 0.000 0.310 180 W C -0.439 176.187 176.519 0.179 0.000 1.128 180 W CA -0.708 56.706 57.345 0.116 0.000 1.322 180 W CB 0.494 29.836 29.460 -0.197 0.000 1.251 180 W HN -0.426 nan 8.180 nan 0.000 0.439 181 L N 6.783 128.348 121.223 0.570 0.000 2.329 181 L HA 0.527 4.865 4.340 -0.003 0.000 0.279 181 L C -2.055 175.132 176.870 0.528 0.000 1.014 181 L CA -2.251 52.859 54.840 0.450 0.000 0.814 181 L CB 1.923 44.141 42.059 0.265 0.000 1.257 181 L HN 0.086 nan 8.230 nan 0.000 0.424 182 P HA 0.244 nan 4.420 nan 0.000 0.295 182 P C -0.942 176.366 177.300 0.013 0.000 1.354 182 P CA -0.349 62.744 63.100 -0.012 0.000 0.814 182 P CB 1.521 33.113 31.700 -0.180 0.000 0.935 183 V N 4.941 124.869 119.914 0.023 0.000 2.483 183 V HA 0.312 4.430 4.120 -0.003 0.000 0.295 183 V C 0.711 176.801 176.094 -0.007 0.000 1.035 183 V CA -0.772 61.551 62.300 0.040 0.000 0.896 183 V CB 1.835 33.717 31.823 0.098 0.000 0.986 183 V HN 0.383 nan 8.190 nan 0.000 0.447 184 K N 2.512 122.909 120.400 -0.006 0.000 2.322 184 K HA 0.472 4.791 4.320 -0.003 0.000 0.283 184 K C 1.097 177.680 176.600 -0.028 0.000 1.042 184 K CA 0.747 57.023 56.287 -0.017 0.000 0.958 184 K CB 0.883 33.376 32.500 -0.012 0.000 0.984 184 K HN 1.107 nan 8.250 nan 0.000 0.473 185 G N 1.542 110.321 108.800 -0.034 0.000 2.153 185 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.252 185 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.252 185 G C 0.055 174.924 174.900 -0.052 0.000 0.994 185 G CA 0.238 45.304 45.100 -0.057 0.000 0.698 185 G HN 0.753 nan 8.290 nan 0.000 0.521 186 A N 0.208 122.993 122.820 -0.057 0.000 2.347 186 A HA 0.704 5.022 4.320 -0.003 0.000 0.287 186 A C 0.382 177.811 177.584 -0.258 0.000 1.199 186 A CA 0.660 52.617 52.037 -0.133 0.000 0.851 186 A CB 0.249 19.172 19.000 -0.127 0.000 1.118 186 A HN 1.690 nan 8.150 nan 0.000 0.525 187 N N 0.501 119.081 118.700 -0.200 0.000 3.277 187 N HA 0.221 4.959 4.740 -0.003 0.000 0.278 187 N C 0.676 176.295 175.510 0.182 0.000 1.544 187 N CA -0.390 52.645 53.050 -0.026 0.000 0.869 187 N CB 0.144 38.704 38.487 0.121 0.000 1.584 187 N HN 0.617 nan 8.380 nan 0.000 0.564 188 W N 0.080 121.504 121.300 0.207 0.000 2.350 188 W HA -0.026 4.632 4.660 -0.003 0.000 0.289 188 W C 0.452 177.027 176.519 0.095 0.000 1.215 188 W CA 0.920 58.382 57.345 0.195 0.000 1.236 188 W CB -0.554 28.963 29.460 0.095 0.000 1.130 188 W HN 0.476 nan 8.180 nan 0.000 0.541 189 R N -0.266 119.704 120.500 -0.884 0.000 2.276 189 R HA -0.022 4.316 4.340 -0.003 0.000 0.203 189 R C 0.062 175.785 176.300 -0.962 0.000 1.017 189 R CA 0.728 56.178 56.100 -1.084 0.000 1.010 189 R CB -0.266 29.285 30.300 -1.249 0.000 0.900 189 R HN 0.205 nan 8.270 nan 0.000 0.469 190 H N -1.231 117.767 119.070 -0.120 0.000 2.695 190 H HA 0.178 4.732 4.556 -0.003 0.000 0.222 190 H C -2.227 173.141 175.328 0.068 0.000 1.412 190 H CA -1.930 54.100 56.048 -0.031 0.000 1.347 190 H CB 1.369 31.093 29.762 -0.063 0.000 1.858 190 H HN -0.048 nan 8.280 nan 0.000 0.519 191 P HA -0.101 nan 4.420 nan 0.000 0.220 191 P C 0.633 178.213 177.300 0.467 0.000 1.148 191 P CA 1.272 64.629 63.100 0.430 0.000 0.803 191 P CB 0.507 32.402 31.700 0.325 0.000 0.782 192 E N -1.095 119.285 120.200 0.299 0.000 2.569 192 E HA 0.445 4.794 4.350 -0.003 0.000 0.205 192 E C 0.769 177.474 176.600 0.177 0.000 1.006 192 E CA 0.008 56.565 56.400 0.262 0.000 0.985 192 E CB 0.104 29.933 29.700 0.214 0.000 1.060 192 E HN 0.094 nan 8.360 nan 0.000 0.460 193 G N 0.486 109.373 108.800 0.145 0.000 2.422 193 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.607 193 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.607 193 G C -2.231 172.690 174.900 0.036 0.000 1.270 193 G CA -0.685 44.456 45.100 0.069 0.000 0.992 193 G HN -0.060 nan 8.290 nan 0.000 0.499 194 P HA 0.074 nan 4.420 nan 0.000 0.216 194 P C 0.602 177.807 177.300 -0.159 0.000 1.153 194 P CA 1.566 64.534 63.100 -0.220 0.000 0.848 194 P CB 0.056 31.660 31.700 -0.161 0.000 0.787 195 D N -0.507 119.873 120.400 -0.033 0.000 2.881 195 D HA 0.099 4.737 4.640 -0.003 0.000 0.240 195 D C 0.295 176.643 176.300 0.080 0.000 1.249 195 D CA 0.301 54.312 54.000 0.019 0.000 0.839 195 D CB -0.223 40.582 40.800 0.008 0.000 1.042 195 D HN 0.233 nan 8.370 nan 0.000 0.475 196 S N -1.256 114.533 115.700 0.148 0.000 2.677 196 S HA 0.762 5.230 4.470 -0.003 0.000 0.304 196 S C -0.135 174.601 174.600 0.226 0.000 1.108 196 S CA -0.693 57.613 58.200 0.177 0.000 0.944 196 S CB 3.123 66.429 63.200 0.177 0.000 1.127 196 S HN -0.005 nan 8.310 nan 0.000 0.511 197 T N -0.428 114.216 114.554 0.150 0.000 2.868 197 T HA 0.500 4.848 4.350 -0.003 0.000 0.306 197 T C 0.119 174.758 174.700 -0.102 0.000 1.224 197 T CA -0.687 61.424 62.100 0.020 0.000 1.012 197 T CB 1.067 69.976 68.868 0.068 0.000 1.221 197 T HN 0.900 nan 8.240 nan 0.000 0.499 198 I N 1.817 122.256 120.570 -0.218 0.000 3.875 198 I HA 0.348 4.516 4.170 -0.003 0.000 0.329 198 I C 1.308 177.264 176.117 -0.268 0.000 1.295 198 I CA 0.077 61.213 61.300 -0.273 0.000 1.129 198 I CB -0.160 37.737 38.000 -0.172 0.000 1.008 198 I HN 0.451 nan 8.210 nan 0.000 0.413 199 L N 1.975 123.101 121.223 -0.162 0.000 2.201 199 L HA -0.120 4.218 4.340 -0.003 0.000 0.212 199 L C 2.672 179.510 176.870 -0.053 0.000 1.105 199 L CA 1.066 55.868 54.840 -0.064 0.000 0.775 199 L CB -0.909 41.157 42.059 0.013 0.000 0.913 199 L HN 0.579 nan 8.230 nan 0.000 0.440 200 H N 0.642 119.683 119.070 -0.049 0.000 2.539 200 H HA 0.080 4.635 4.556 -0.003 0.000 0.267 200 H C 0.600 175.868 175.328 -0.100 0.000 0.982 200 H CA -0.077 55.938 56.048 -0.056 0.000 1.146 200 H CB 0.053 29.782 29.762 -0.054 0.000 1.382 200 H HN 0.446 nan 8.280 nan 0.000 0.577 201 R N 0.405 120.633 120.500 -0.453 0.000 2.718 201 R HA 0.299 4.637 4.340 -0.003 0.000 0.307 201 R C -2.520 173.672 176.300 -0.179 0.000 1.244 201 R CA -1.380 54.437 56.100 -0.472 0.000 1.348 201 R CB 0.447 30.211 30.300 -0.894 0.000 1.304 201 R HN 0.037 nan 8.270 nan 0.000 0.663 202 P HA -0.150 nan 4.420 nan 0.000 0.219 202 P C 0.050 177.410 177.300 0.101 0.000 1.150 202 P CA 1.298 64.425 63.100 0.046 0.000 0.814 202 P CB 0.166 31.899 31.700 0.055 0.000 0.787 203 D N -2.656 117.818 120.400 0.123 0.000 2.328 203 D HA -0.043 4.595 4.640 -0.003 0.000 0.221 203 D C 0.619 176.928 176.300 0.016 0.000 1.072 203 D CA -0.064 53.989 54.000 0.089 0.000 0.850 203 D CB -1.145 39.723 40.800 0.113 0.000 0.922 203 D HN 0.269 nan 8.370 nan 0.000 0.516 204 H N 0.735 119.753 119.070 -0.086 0.000 2.495 204 H HA 0.269 4.823 4.556 -0.003 0.000 0.350 204 H C -2.089 173.196 175.328 -0.073 0.000 1.202 204 H CA -1.853 54.137 56.048 -0.096 0.000 1.322 204 H CB 1.495 31.218 29.762 -0.064 0.000 1.544 204 H HN 0.013 nan 8.280 nan 0.000 0.565 205 P HA -0.036 nan 4.420 nan 0.000 0.274 205 P C -0.026 177.292 177.300 0.031 0.000 1.231 205 P CA -0.138 62.952 63.100 -0.017 0.000 0.790 205 P CB 1.108 32.800 31.700 -0.013 0.000 0.951 206 V N 3.788 123.675 119.914 -0.046 0.000 2.811 206 V HA 0.145 4.264 4.120 -0.003 0.000 0.302 206 V C 0.193 176.302 176.094 0.027 0.000 1.063 206 V CA 0.277 62.565 62.300 -0.021 0.000 1.088 206 V CB -0.192 31.468 31.823 -0.272 0.000 0.982 206 V HN 0.314 nan 8.190 nan 0.000 0.485 207 L N 4.990 126.289 121.223 0.126 0.000 2.283 207 L HA 0.661 4.999 4.340 -0.003 0.000 0.259 207 L C 0.166 177.171 176.870 0.226 0.000 1.027 207 L CA -1.154 53.756 54.840 0.117 0.000 0.828 207 L CB 1.598 43.693 42.059 0.060 0.000 1.380 207 L HN 0.748 nan 8.230 nan 0.000 0.425 208 H N -0.961 118.273 119.070 0.275 0.000 2.820 208 H HA -0.111 4.443 4.556 -0.003 0.000 0.295 208 H C -0.540 174.957 175.328 0.282 0.000 1.187 208 H CA 0.752 56.974 56.048 0.290 0.000 1.144 208 H CB -1.760 28.186 29.762 0.307 0.000 1.354 208 H HN 0.326 nan 8.280 nan 0.000 0.395 209 V N -0.579 119.533 119.914 0.330 0.000 2.394 209 V HA 0.643 4.761 4.120 -0.003 0.000 0.282 209 V C 0.938 177.301 176.094 0.448 0.000 1.031 209 V CA -0.218 62.252 62.300 0.285 0.000 0.881 209 V CB 2.071 33.965 31.823 0.119 0.000 0.982 209 V HN 0.388 nan 8.190 nan 0.000 0.451 210 S N 3.511 119.420 115.700 0.348 0.000 2.634 210 S HA 0.219 4.687 4.470 -0.003 0.000 0.261 210 S C 0.500 174.925 174.600 -0.292 0.000 1.271 210 S CA 0.037 58.408 58.200 0.285 0.000 0.985 210 S CB 0.617 63.965 63.200 0.246 0.000 0.968 210 S HN 1.073 nan 8.310 nan 0.000 0.568 211 W N 1.641 122.231 121.300 -1.184 0.000 2.342 211 W HA -0.151 4.507 4.660 -0.003 0.000 0.297 211 W C 1.752 177.819 176.519 -0.753 0.000 1.213 211 W CA 1.839 58.191 57.345 -1.655 0.000 1.251 211 W CB -0.432 27.996 29.460 -1.720 0.000 1.136 211 W HN 0.702 nan 8.180 nan 0.000 0.526 212 N N 0.579 119.161 118.700 -0.197 0.000 2.120 212 N HA -0.184 4.554 4.740 -0.003 0.000 0.188 212 N C 1.141 176.515 175.510 -0.226 0.000 1.024 212 N CA 1.884 54.847 53.050 -0.145 0.000 0.852 212 N CB -0.864 37.683 38.487 0.099 0.000 1.003 212 N HN 0.232 nan 8.380 nan 0.000 0.424 213 D N 1.252 121.584 120.400 -0.114 0.000 2.084 213 D HA -0.080 4.558 4.640 -0.003 0.000 0.194 213 D C 1.899 177.961 176.300 -0.398 0.000 0.990 213 D CA 1.251 55.238 54.000 -0.021 0.000 0.826 213 D CB -0.413 40.537 40.800 0.251 0.000 0.971 213 D HN 0.200 nan 8.370 nan 0.000 0.453 214 A N 0.798 123.157 122.820 -0.769 0.000 1.908 214 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 214 A C 2.587 179.602 177.584 -0.948 0.000 1.181 214 A CA 1.537 52.670 52.037 -1.507 0.000 0.627 214 A CB -0.816 17.274 19.000 -1.517 0.000 0.818 214 A HN 0.159 nan 8.150 nan 0.000 0.445 215 V N -0.236 119.168 119.914 -0.851 0.000 2.307 215 V HA -0.228 3.890 4.120 -0.003 0.000 0.245 215 V C 3.071 178.893 176.094 -0.453 0.000 1.045 215 V CA 1.861 63.757 62.300 -0.673 0.000 1.024 215 V CB -1.351 29.973 31.823 -0.830 0.000 0.651 215 V HN 0.635 nan 8.190 nan 0.000 0.449 216 A N -0.662 121.883 122.820 -0.459 0.000 1.892 216 A HA -0.333 3.985 4.320 -0.003 0.000 0.218 216 A C 2.164 179.375 177.584 -0.621 0.000 1.188 216 A CA 2.508 54.289 52.037 -0.427 0.000 0.631 216 A CB -0.942 17.707 19.000 -0.584 0.000 0.822 216 A HN 0.651 nan 8.150 nan 0.000 0.447 217 Y N 0.099 119.746 120.300 -1.089 0.000 2.053 217 Y HA -0.345 4.203 4.550 -0.003 0.000 0.277 217 Y C 2.757 178.467 175.900 -0.317 0.000 1.159 217 Y CA 1.974 59.381 58.100 -1.155 0.000 1.125 217 Y CB -0.826 37.299 38.460 -0.559 0.000 0.969 217 Y HN 0.401 nan 8.280 nan 0.000 0.492 218 c N -0.076 118.498 118.600 -0.044 0.000 2.432 218 c HA -0.209 4.359 4.570 -0.003 0.000 0.277 218 c C 2.858 176.874 174.090 -0.124 0.000 1.249 218 c CA 2.005 58.348 56.329 0.022 0.000 1.725 218 c CB -1.606 40.958 42.510 0.089 0.000 2.028 218 c HN 0.812 nan 8.230 nan 0.000 0.477 219 T N -1.569 112.896 114.554 -0.148 0.000 2.788 219 T HA -0.289 4.059 4.350 -0.003 0.000 0.268 219 T C 1.542 176.175 174.700 -0.112 0.000 1.044 219 T CA 1.631 63.659 62.100 -0.120 0.000 1.139 219 T CB -0.711 68.090 68.868 -0.111 0.000 0.867 219 T HN 0.746 nan 8.240 nan 0.000 0.454 220 W N 2.836 123.956 121.300 -0.300 0.000 2.321 220 W HA 0.029 4.687 4.660 -0.003 0.000 0.306 220 W C 2.315 178.684 176.519 -0.250 0.000 1.217 220 W CA 1.222 58.421 57.345 -0.244 0.000 1.257 220 W CB -0.526 28.784 29.460 -0.250 0.000 1.145 220 W HN 0.319 nan 8.180 nan 0.000 0.509 221 A N -0.045 122.538 122.820 -0.395 0.000 2.278 221 A HA 0.411 4.729 4.320 -0.003 0.000 0.212 221 A C 1.670 179.040 177.584 -0.357 0.000 1.213 221 A CA 0.929 52.639 52.037 -0.544 0.000 0.840 221 A CB -1.193 17.573 19.000 -0.390 0.000 0.866 221 A HN 1.044 nan 8.150 nan 0.000 0.489 222 G N -0.682 107.949 108.800 -0.281 0.000 2.147 222 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 222 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 222 G C 0.167 175.000 174.900 -0.111 0.000 1.005 222 G CA 0.831 45.816 45.100 -0.192 0.000 0.713 222 G HN 0.625 nan 8.290 nan 0.000 0.515 223 K N -1.114 119.236 120.400 -0.083 0.000 2.126 223 K HA 0.856 5.174 4.320 -0.003 0.000 0.245 223 K C 0.413 177.012 176.600 -0.003 0.000 1.068 223 K CA -0.903 55.380 56.287 -0.006 0.000 0.877 223 K CB 1.368 33.898 32.500 0.049 0.000 1.406 223 K HN 0.467 nan 8.250 nan 0.000 0.490 224 R N -0.530 119.996 120.500 0.044 0.000 2.766 224 R HA 0.448 4.787 4.340 -0.003 0.000 0.270 224 R C -1.141 175.197 176.300 0.063 0.000 1.035 224 R CA -0.977 55.130 56.100 0.010 0.000 0.911 224 R CB 0.281 30.586 30.300 0.008 0.000 1.243 224 R HN 0.300 nan 8.270 nan 0.000 0.460 225 L N 1.872 123.093 121.223 -0.003 0.000 2.467 225 L HA 0.335 4.673 4.340 -0.003 0.000 0.270 225 L C -1.788 175.170 176.870 0.147 0.000 1.205 225 L CA -1.662 53.222 54.840 0.074 0.000 0.828 225 L CB 0.499 42.526 42.059 -0.053 0.000 1.101 225 L HN 0.518 nan 8.230 nan 0.000 0.479 226 P HA 0.153 nan 4.420 nan 0.000 0.281 226 P C -0.680 176.748 177.300 0.213 0.000 1.249 226 P CA -0.540 62.701 63.100 0.236 0.000 0.810 226 P CB 0.926 32.856 31.700 0.384 0.000 1.008 227 T N -2.336 112.298 114.554 0.133 0.000 2.766 227 T HA 0.047 4.395 4.350 -0.003 0.000 0.295 227 T C 1.248 176.086 174.700 0.231 0.000 1.024 227 T CA -0.243 61.947 62.100 0.150 0.000 1.018 227 T CB 0.442 69.359 68.868 0.081 0.000 1.002 227 T HN 0.546 nan 8.240 nan 0.000 0.532 228 E N 0.277 120.604 120.200 0.213 0.000 2.106 228 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 228 E C 2.241 179.039 176.600 0.331 0.000 0.984 228 E CA 0.994 57.544 56.400 0.249 0.000 0.806 228 E CB -0.503 29.291 29.700 0.157 0.000 0.750 228 E HN 0.791 nan 8.360 nan 0.000 0.458 229 A N 0.930 123.909 122.820 0.264 0.000 1.897 229 A HA -0.152 4.166 4.320 -0.003 0.000 0.215 229 A C 1.899 179.685 177.584 0.338 0.000 1.181 229 A CA 1.300 53.543 52.037 0.342 0.000 0.620 229 A CB -0.367 18.773 19.000 0.233 0.000 0.821 229 A HN 0.271 nan 8.150 nan 0.000 0.443 230 E N -1.433 118.892 120.200 0.207 0.000 2.051 230 E HA -0.246 4.102 4.350 -0.003 0.000 0.192 230 E C 1.742 178.544 176.600 0.338 0.000 0.991 230 E CA 1.334 57.833 56.400 0.165 0.000 0.799 230 E CB -0.260 29.319 29.700 -0.201 0.000 0.748 230 E HN 0.808 nan 8.360 nan 0.000 0.449 231 W N 2.002 123.418 121.300 0.192 0.000 2.315 231 W HA -0.271 4.387 4.660 -0.003 0.000 0.323 231 W C 2.349 178.956 176.519 0.147 0.000 1.233 231 W CA 2.215 59.676 57.345 0.193 0.000 1.267 231 W CB -0.086 29.490 29.460 0.193 0.000 1.160 231 W HN 0.055 nan 8.180 nan 0.000 0.474 232 E N -1.220 119.346 120.200 0.609 0.000 2.051 232 E HA -0.351 3.997 4.350 -0.003 0.000 0.192 232 E C 2.193 178.830 176.600 0.061 0.000 0.991 232 E CA 1.665 58.338 56.400 0.454 0.000 0.799 232 E CB -0.803 29.204 29.700 0.511 0.000 0.748 232 E HN 0.388 nan 8.360 nan 0.000 0.449 233 Y N 1.460 121.511 120.300 -0.416 0.000 2.081 233 Y HA -0.275 4.273 4.550 -0.003 0.000 0.280 233 Y C 2.406 178.143 175.900 -0.272 0.000 1.163 233 Y CA 2.006 59.548 58.100 -0.929 0.000 1.135 233 Y CB -0.780 37.071 38.460 -1.015 0.000 0.970 233 Y HN 0.021 nan 8.280 nan 0.000 0.498 234 S N -0.784 114.780 115.700 -0.227 0.000 2.359 234 S HA -0.288 4.181 4.470 -0.003 0.000 0.224 234 S C 2.361 176.771 174.600 -0.317 0.000 1.035 234 S CA 1.290 59.373 58.200 -0.196 0.000 1.018 234 S CB -1.326 61.778 63.200 -0.161 0.000 0.876 234 S HN 0.753 nan 8.310 nan 0.000 0.448 235 c N 2.558 120.873 118.600 -0.475 0.000 2.385 235 c HA -0.146 4.423 4.570 -0.003 0.000 0.275 235 c C 2.771 176.674 174.090 -0.312 0.000 1.207 235 c CA 1.203 57.243 56.329 -0.482 0.000 1.760 235 c CB -1.284 40.934 42.510 -0.486 0.000 2.051 235 c HN 0.524 nan 8.230 nan 0.000 0.467 236 R N -0.209 120.127 120.500 -0.273 0.000 2.115 236 R HA 0.057 4.395 4.340 -0.003 0.000 0.230 236 R C 1.773 177.834 176.300 -0.399 0.000 1.111 236 R CA 1.102 57.055 56.100 -0.245 0.000 0.976 236 R CB -0.562 29.669 30.300 -0.116 0.000 0.870 236 R HN 0.724 nan 8.270 nan 0.000 0.445 237 G N -0.500 107.870 108.800 -0.717 0.000 2.221 237 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.265 237 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.265 237 G C 0.683 174.912 174.900 -1.118 0.000 1.041 237 G CA 0.567 44.976 45.100 -1.153 0.000 0.807 237 G HN 0.647 nan 8.290 nan 0.000 0.502 238 G N -2.060 106.180 108.800 -0.934 0.000 2.194 238 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.236 238 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.236 238 G C 0.391 175.217 174.900 -0.123 0.000 0.987 238 G CA 0.380 45.253 45.100 -0.379 0.000 0.635 238 G HN 1.290 nan 8.290 nan 0.000 0.520 239 L N 0.479 121.615 121.223 -0.145 0.000 2.343 239 L HA 0.651 4.989 4.340 -0.003 0.000 0.275 239 L C 0.362 177.262 176.870 0.050 0.000 1.056 239 L CA -1.164 53.653 54.840 -0.039 0.000 0.804 239 L CB 1.479 43.486 42.059 -0.086 0.000 1.203 239 L HN 0.309 nan 8.230 nan 0.000 0.440 240 H N 3.312 122.378 119.070 -0.007 0.000 2.504 240 H HA 0.257 4.811 4.556 -0.003 0.000 0.322 240 H C -0.056 175.267 175.328 -0.007 0.000 1.055 240 H CA -0.344 55.719 56.048 0.026 0.000 1.231 240 H CB 0.619 30.403 29.762 0.036 0.000 1.417 240 H HN 0.554 nan 8.280 nan 0.000 0.472 241 N N 3.035 121.390 118.700 -0.576 0.000 2.735 241 N HA -0.189 4.549 4.740 -0.003 0.000 0.248 241 N C -0.860 174.472 175.510 -0.297 0.000 1.083 241 N CA 0.527 53.274 53.050 -0.504 0.000 0.703 241 N CB -0.674 37.400 38.487 -0.690 0.000 1.005 241 N HN 0.593 nan 8.380 nan 0.000 0.550 242 R N 0.194 120.547 120.500 -0.246 0.000 2.573 242 R HA 0.398 4.736 4.340 -0.003 0.000 0.272 242 R C 1.859 177.943 176.300 -0.359 0.000 1.009 242 R CA -0.782 55.159 56.100 -0.265 0.000 1.059 242 R CB 0.294 30.455 30.300 -0.231 0.000 1.112 242 R HN 0.079 nan 8.270 nan 0.000 0.517 243 L N 0.553 121.455 121.223 -0.535 0.000 2.027 243 L HA -0.003 4.335 4.340 -0.003 0.000 0.206 243 L C 0.178 176.543 176.870 -0.842 0.000 1.074 243 L CA 1.552 55.889 54.840 -0.838 0.000 0.745 243 L CB -0.112 41.100 42.059 -1.412 0.000 0.898 243 L HN 0.289 nan 8.230 nan 0.000 0.433 244 F N -1.893 117.753 119.950 -0.507 0.000 2.594 244 F HA 0.369 4.894 4.527 -0.003 0.000 0.335 244 F C -1.483 173.847 175.800 -0.782 0.000 1.058 244 F CA -2.699 54.790 58.000 -0.851 0.000 0.981 244 F CB -0.560 37.439 39.000 -1.669 0.000 1.289 244 F HN -0.364 nan 8.300 nan 0.000 0.490 245 P HA -0.176 nan 4.420 nan 0.000 0.216 245 P C 0.948 178.195 177.300 -0.088 0.000 1.150 245 P CA 2.047 65.021 63.100 -0.210 0.000 0.843 245 P CB -0.119 31.582 31.700 0.002 0.000 0.787 246 W N -1.719 119.613 121.300 0.053 0.000 3.197 246 W HA 0.553 5.212 4.660 -0.003 0.000 0.274 246 W C 0.582 177.088 176.519 -0.023 0.000 1.297 246 W CA 0.485 57.829 57.345 -0.003 0.000 1.662 246 W CB -0.288 29.129 29.460 -0.071 0.000 1.106 246 W HN 0.029 nan 8.180 nan 0.000 0.663 247 G N 0.698 109.394 108.800 -0.174 0.000 2.320 247 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.274 247 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.274 247 G C -0.091 174.728 174.900 -0.135 0.000 1.324 247 G CA -0.112 44.947 45.100 -0.067 0.000 0.957 247 G HN -0.032 nan 8.290 nan 0.000 0.481 248 N N 0.047 118.728 118.700 -0.032 0.000 2.254 248 N HA 0.124 4.862 4.740 -0.003 0.000 0.190 248 N C 0.256 175.895 175.510 0.214 0.000 1.107 248 N CA 0.282 53.297 53.050 -0.058 0.000 0.869 248 N CB 0.486 38.916 38.487 -0.095 0.000 0.983 248 N HN 0.271 nan 8.380 nan 0.000 0.487 249 K N 1.302 121.879 120.400 0.294 0.000 2.249 249 K HA 0.094 4.413 4.320 -0.003 0.000 0.280 249 K C 1.117 178.029 176.600 0.519 0.000 1.033 249 K CA -0.364 56.112 56.287 0.315 0.000 0.946 249 K CB 1.912 34.506 32.500 0.158 0.000 1.005 249 K HN -0.037 nan 8.250 nan 0.000 0.469 250 L N 2.758 124.204 121.223 0.372 0.000 2.044 250 L HA -0.094 4.244 4.340 -0.003 0.000 0.205 250 L C 0.407 177.287 176.870 0.016 0.000 1.075 250 L CA 1.832 56.765 54.840 0.154 0.000 0.747 250 L CB 0.062 42.166 42.059 0.075 0.000 0.903 250 L HN 0.569 nan 8.230 nan 0.000 0.435 251 Q N 1.524 121.290 119.800 -0.057 0.000 2.626 251 Q HA 0.322 4.661 4.340 -0.003 0.000 0.239 251 Q C -2.307 173.587 176.000 -0.176 0.000 1.101 251 Q CA -2.166 53.517 55.803 -0.200 0.000 0.918 251 Q CB 0.909 29.496 28.738 -0.252 0.000 1.151 251 Q HN 0.218 nan 8.270 nan 0.000 0.531 252 P HA 0.025 nan 4.420 nan 0.000 0.276 252 P C -0.557 176.660 177.300 -0.138 0.000 1.230 252 P CA -0.134 62.841 63.100 -0.208 0.000 0.776 252 P CB 0.713 32.203 31.700 -0.349 0.000 0.888 253 K N 1.803 122.162 120.400 -0.068 0.000 3.209 253 K HA -0.215 4.103 4.320 -0.003 0.000 0.289 253 K C 0.932 177.509 176.600 -0.038 0.000 1.191 253 K CA 0.667 56.934 56.287 -0.032 0.000 0.851 253 K CB -2.563 29.934 32.500 -0.004 0.000 1.242 253 K HN 0.956 nan 8.250 nan 0.000 0.480 254 G N 0.324 109.084 108.800 -0.067 0.000 2.155 254 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.257 254 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.257 254 G C -0.135 174.683 174.900 -0.135 0.000 0.983 254 G CA 0.982 46.027 45.100 -0.091 0.000 0.676 254 G HN 0.473 nan 8.290 nan 0.000 0.528 255 Q N 0.112 119.846 119.800 -0.110 0.000 2.282 255 Q HA 0.458 4.796 4.340 -0.003 0.000 0.260 255 Q C -0.080 175.863 176.000 -0.095 0.000 0.964 255 Q CA -0.875 54.898 55.803 -0.051 0.000 0.880 255 Q CB 1.074 29.884 28.738 0.120 0.000 1.286 255 Q HN 0.478 nan 8.270 nan 0.000 0.445 256 H N 2.053 121.173 119.070 0.082 0.000 2.848 256 H HA -0.024 4.530 4.556 -0.003 0.000 0.317 256 H C -0.320 175.042 175.328 0.057 0.000 1.046 256 H CA 0.697 56.773 56.048 0.046 0.000 1.470 256 H CB 0.630 30.472 29.762 0.134 0.000 1.483 256 H HN 0.733 nan 8.280 nan 0.000 0.548 257 Y N 0.699 120.726 120.300 -0.454 0.000 2.442 257 Y HA 0.357 4.905 4.550 -0.003 0.000 0.250 257 Y C 0.867 176.284 175.900 -0.806 0.000 1.113 257 Y CA 0.172 57.817 58.100 -0.758 0.000 1.273 257 Y CB 1.014 38.395 38.460 -1.799 0.000 1.138 257 Y HN 0.666 nan 8.280 nan 0.000 0.522 258 A N -0.278 122.094 122.820 -0.747 0.000 2.587 258 A HA 0.507 4.825 4.320 -0.003 0.000 0.293 258 A C -1.304 175.683 177.584 -0.995 0.000 1.087 258 A CA -0.857 50.713 52.037 -0.778 0.000 0.692 258 A CB 0.777 19.681 19.000 -0.159 0.000 1.291 258 A HN 0.010 nan 8.150 nan 0.000 0.407 259 N N 0.971 119.213 118.700 -0.762 0.000 2.439 259 N HA 0.496 5.235 4.740 -0.003 0.000 0.243 259 N C -0.361 175.082 175.510 -0.112 0.000 1.088 259 N CA -0.015 52.846 53.050 -0.315 0.000 0.940 259 N CB -0.419 38.029 38.487 -0.064 0.000 1.180 259 N HN 0.679 nan 8.380 nan 0.000 0.505 260 I N -1.549 118.954 120.570 -0.112 0.000 3.567 260 I HA 0.641 4.809 4.170 -0.003 0.000 0.302 260 I C -0.717 175.467 176.117 0.111 0.000 1.158 260 I CA -1.206 60.077 61.300 -0.028 0.000 1.027 260 I CB 1.287 39.126 38.000 -0.267 0.000 1.363 260 I HN 0.166 nan 8.210 nan 0.000 0.480 261 W N 2.041 123.356 121.300 0.024 0.000 2.315 261 W HA 0.487 5.146 4.660 -0.002 0.000 0.316 261 W C -1.314 175.305 176.519 0.167 0.000 1.211 261 W CA 0.103 57.552 57.345 0.173 0.000 1.201 261 W CB 1.703 31.363 29.460 0.334 0.000 1.184 261 W HN 0.577 nan 8.180 nan 0.000 0.544 262 Q N 2.599 122.425 119.800 0.044 0.000 2.353 262 Q HA 0.663 5.002 4.340 -0.003 0.000 0.268 262 Q C 0.162 176.229 176.000 0.110 0.000 1.045 262 Q CA 0.171 56.070 55.803 0.159 0.000 0.811 262 Q CB 2.035 30.769 28.738 -0.007 0.000 1.305 262 Q HN 0.808 nan 8.270 nan 0.000 0.447 263 G N 1.218 110.229 108.800 0.350 0.000 2.466 263 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.316 263 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.316 263 G C -1.233 173.900 174.900 0.389 0.000 1.270 263 G CA -0.900 44.378 45.100 0.296 0.000 0.982 263 G HN 0.618 nan 8.290 nan 0.000 0.506 264 E N -0.223 120.155 120.200 0.297 0.000 2.052 264 E HA 0.496 4.844 4.350 -0.003 0.000 0.283 264 E C -0.385 176.291 176.600 0.127 0.000 1.071 264 E CA -0.673 55.807 56.400 0.132 0.000 0.851 264 E CB 0.242 29.976 29.700 0.057 0.000 1.066 264 E HN 0.492 nan 8.360 nan 0.000 0.396 265 F N 7.033 126.747 119.950 -0.393 0.000 2.443 265 F HA 0.264 4.789 4.527 -0.003 0.000 0.353 265 F C -1.441 173.939 175.800 -0.700 0.000 1.101 265 F CA -1.928 55.484 58.000 -0.979 0.000 1.226 265 F CB 1.102 39.159 39.000 -1.572 0.000 1.140 265 F HN 0.458 nan 8.300 nan 0.000 0.557 266 P HA -0.026 nan 4.420 nan 0.000 0.255 266 P C 1.099 178.119 177.300 -0.466 0.000 1.248 266 P CA 0.731 62.723 63.100 -1.846 0.000 0.807 266 P CB -0.012 30.769 31.700 -1.533 0.000 1.150 267 V N -2.577 117.210 119.914 -0.211 0.000 2.407 267 V HA 0.121 4.239 4.120 -0.003 0.000 0.245 267 V C 0.697 176.863 176.094 0.120 0.000 1.041 267 V CA 1.292 63.569 62.300 -0.039 0.000 1.040 267 V CB -1.331 30.461 31.823 -0.051 0.000 0.671 267 V HN -0.019 nan 8.190 nan 0.000 0.455 268 T N 2.654 117.371 114.554 0.272 0.000 2.881 268 T HA 0.424 4.772 4.350 -0.003 0.000 0.291 268 T C -1.021 173.795 174.700 0.194 0.000 0.990 268 T CA -0.241 61.977 62.100 0.196 0.000 0.976 268 T CB 1.103 70.031 68.868 0.101 0.000 0.970 268 T HN 0.450 nan 8.240 nan 0.000 0.438 269 N N 1.751 120.295 118.700 -0.260 0.000 2.446 269 N HA 0.213 4.951 4.740 -0.003 0.000 0.265 269 N C 1.205 176.475 175.510 -0.400 0.000 0.975 269 N CA -0.437 52.096 53.050 -0.862 0.000 0.928 269 N CB 1.793 39.431 38.487 -1.415 0.000 1.160 269 N HN 0.667 nan 8.380 nan 0.000 0.495 270 T N 0.043 114.419 114.554 -0.296 0.000 3.043 270 T HA 0.130 4.478 4.350 -0.003 0.000 0.263 270 T C 1.266 175.867 174.700 -0.165 0.000 1.094 270 T CA 0.722 62.728 62.100 -0.157 0.000 1.127 270 T CB -0.358 68.463 68.868 -0.079 0.000 0.905 270 T HN 0.661 nan 8.240 nan 0.000 0.490 271 G N 1.788 110.457 108.800 -0.218 0.000 2.203 271 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.263 271 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.263 271 G C 0.513 175.316 174.900 -0.162 0.000 1.012 271 G CA 0.764 45.758 45.100 -0.177 0.000 0.749 271 G HN 0.696 nan 8.290 nan 0.000 0.512 272 E N 0.603 120.714 120.200 -0.149 0.000 2.130 272 E HA -0.246 4.102 4.350 -0.003 0.000 0.196 272 E C 1.934 178.411 176.600 -0.205 0.000 0.998 272 E CA 1.760 58.091 56.400 -0.114 0.000 0.806 272 E CB -0.192 29.491 29.700 -0.027 0.000 0.738 272 E HN 0.628 nan 8.360 nan 0.000 0.459 273 D N -1.290 118.870 120.400 -0.400 0.000 2.371 273 D HA 0.016 4.654 4.640 -0.003 0.000 0.234 273 D C 1.238 177.523 176.300 -0.026 0.000 1.049 273 D CA 0.914 54.654 54.000 -0.432 0.000 0.907 273 D CB 0.101 40.613 40.800 -0.479 0.000 0.891 273 D HN 0.389 nan 8.370 nan 0.000 0.531 274 G N -1.209 107.468 108.800 -0.204 0.000 2.195 274 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.246 274 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.246 274 G C -0.055 174.264 174.900 -0.968 0.000 0.984 274 G CA 0.051 44.820 45.100 -0.551 0.000 0.633 274 G HN 0.323 nan 8.290 nan 0.000 0.525 275 F N -0.456 119.479 119.950 -0.025 0.000 2.604 275 F HA 0.526 5.051 4.527 -0.002 0.000 0.316 275 F C 0.794 176.551 175.800 -0.071 0.000 1.136 275 F CA -0.824 57.160 58.000 -0.027 0.000 0.989 275 F CB 1.481 40.493 39.000 0.020 0.000 1.258 275 F HN -0.055 nan 8.300 nan 0.000 0.451 276 Q N 1.526 121.369 119.800 0.071 0.000 2.226 276 Q HA 0.197 4.535 4.340 -0.003 0.000 0.199 276 Q C 1.443 177.406 176.000 -0.062 0.000 0.945 276 Q CA 0.789 56.573 55.803 -0.032 0.000 0.861 276 Q CB 0.420 29.118 28.738 -0.067 0.000 0.953 276 Q HN 0.933 nan 8.270 nan 0.000 0.490 277 G N 0.747 109.454 108.800 -0.156 0.000 2.975 277 G HA2 0.158 4.116 3.960 -0.003 0.000 0.159 277 G HA3 0.158 4.116 3.960 -0.003 0.000 0.159 277 G C 0.115 174.589 174.900 -0.710 0.000 1.525 277 G CA 0.194 44.906 45.100 -0.647 0.000 1.075 277 G HN 0.288 nan 8.290 nan 0.000 0.574 278 T N -2.149 112.114 114.554 -0.485 0.000 2.816 278 T HA 0.618 4.966 4.350 -0.003 0.000 0.282 278 T C -0.025 174.518 174.700 -0.263 0.000 0.993 278 T CA 0.192 62.174 62.100 -0.196 0.000 0.994 278 T CB 1.444 70.340 68.868 0.046 0.000 1.025 278 T HN 1.134 nan 8.240 nan 0.000 0.529 279 A N 1.347 123.779 122.820 -0.648 0.000 2.423 279 A HA 0.806 5.124 4.320 -0.003 0.000 0.304 279 A C -2.880 174.001 177.584 -1.172 0.000 1.104 279 A CA -2.455 48.822 52.037 -1.267 0.000 0.757 279 A CB 0.765 18.845 19.000 -1.534 0.000 1.313 279 A HN 0.672 nan 8.150 nan 0.000 0.423 280 P HA 0.035 nan 4.420 nan 0.000 0.266 280 P C 1.338 178.368 177.300 -0.450 0.000 1.186 280 P CA 0.362 63.095 63.100 -0.612 0.000 0.767 280 P CB 0.292 31.794 31.700 -0.330 0.000 0.820 281 V N -0.378 119.280 119.914 -0.427 0.000 2.867 281 V HA -0.168 3.950 4.120 -0.003 0.000 0.260 281 V C 1.060 177.008 176.094 -0.242 0.000 1.099 281 V CA 2.141 64.243 62.300 -0.331 0.000 1.122 281 V CB -1.323 30.245 31.823 -0.425 0.000 0.708 281 V HN 0.531 nan 8.190 nan 0.000 0.490 282 D N 0.347 120.499 120.400 -0.413 0.000 2.402 282 D HA 0.373 5.011 4.640 -0.003 0.000 0.216 282 D C 0.780 177.037 176.300 -0.071 0.000 1.128 282 D CA 0.385 54.181 54.000 -0.339 0.000 0.833 282 D CB 0.135 40.624 40.800 -0.519 0.000 0.971 282 D HN 0.649 nan 8.370 nan 0.000 0.503 283 A N 0.143 122.928 122.820 -0.058 0.000 2.346 283 A HA 0.520 4.838 4.320 -0.003 0.000 0.252 283 A C -0.079 177.615 177.584 0.182 0.000 1.089 283 A CA -0.297 51.688 52.037 -0.085 0.000 0.797 283 A CB -0.201 18.615 19.000 -0.306 0.000 1.047 283 A HN 0.153 nan 8.150 nan 0.000 0.494 284 F N -2.539 117.436 119.950 0.042 0.000 2.176 284 F HA -0.132 4.393 4.527 -0.003 0.000 0.326 284 F C -2.220 173.526 175.800 -0.090 0.000 1.164 284 F CA 0.609 58.574 58.000 -0.059 0.000 0.945 284 F CB -1.396 37.547 39.000 -0.095 0.000 4.064 284 F HN 0.481 nan 8.300 nan 0.000 0.208 285 P HA 0.189 nan 4.420 nan 0.000 0.269 285 P C -2.441 174.631 177.300 -0.379 0.000 1.215 285 P CA -0.782 62.135 63.100 -0.304 0.000 0.780 285 P CB 0.149 31.463 31.700 -0.644 0.000 0.898 286 P HA 0.130 nan 4.420 nan 0.000 0.281 286 P C -0.383 176.755 177.300 -0.271 0.000 1.249 286 P CA -0.351 62.326 63.100 -0.705 0.000 0.810 286 P CB 0.526 31.732 31.700 -0.824 0.000 1.008 287 N N 0.551 119.136 118.700 -0.191 0.000 2.322 287 N HA 0.032 4.770 4.740 -0.003 0.000 0.270 287 N C 1.489 176.921 175.510 -0.130 0.000 1.286 287 N CA 0.176 53.176 53.050 -0.084 0.000 0.948 287 N CB -1.048 37.381 38.487 -0.096 0.000 1.164 287 N HN 0.445 nan 8.380 nan 0.000 0.551 288 G N -1.718 106.978 108.800 -0.174 0.000 2.509 288 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.218 288 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.218 288 G C 0.438 175.294 174.900 -0.073 0.000 1.124 288 G CA 0.498 45.503 45.100 -0.157 0.000 0.776 288 G HN 0.551 nan 8.290 nan 0.000 0.547 289 Y N -0.112 120.083 120.300 -0.174 0.000 2.482 289 Y HA 0.326 4.874 4.550 -0.003 0.000 0.270 289 Y C 2.029 177.811 175.900 -0.196 0.000 1.152 289 Y CA -0.685 57.288 58.100 -0.212 0.000 1.292 289 Y CB 0.137 38.419 38.460 -0.295 0.000 1.070 289 Y HN 0.268 nan 8.280 nan 0.000 0.528 290 G N 0.417 109.184 108.800 -0.054 0.000 2.131 290 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.201 290 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.201 290 G C -0.325 174.481 174.900 -0.157 0.000 1.000 290 G CA -0.221 44.811 45.100 -0.113 0.000 0.680 290 G HN 0.195 nan 8.290 nan 0.000 0.514 291 L N -0.030 121.079 121.223 -0.190 0.000 2.309 291 L HA 0.652 4.991 4.340 -0.003 0.000 0.282 291 L C 0.074 176.810 176.870 -0.223 0.000 1.036 291 L CA -1.357 53.392 54.840 -0.152 0.000 0.806 291 L CB 1.015 42.990 42.059 -0.141 0.000 1.220 291 L HN 0.074 nan 8.230 nan 0.000 0.429 292 Y N 2.300 122.558 120.300 -0.070 0.000 2.330 292 Y HA 0.238 4.786 4.550 -0.003 0.000 0.336 292 Y C 0.735 176.668 175.900 0.055 0.000 1.036 292 Y CA -0.571 57.549 58.100 0.033 0.000 1.125 292 Y CB 1.030 39.571 38.460 0.135 0.000 1.194 292 Y HN 0.618 nan 8.280 nan 0.000 0.469 293 N N 1.822 120.622 118.700 0.168 0.000 2.725 293 N HA -0.254 4.484 4.740 -0.003 0.000 0.249 293 N C 0.883 176.468 175.510 0.125 0.000 1.103 293 N CA 0.825 53.954 53.050 0.132 0.000 0.707 293 N CB -0.959 37.608 38.487 0.134 0.000 1.043 293 N HN 0.727 nan 8.380 nan 0.000 0.553 294 I N 0.017 120.639 120.570 0.086 0.000 2.315 294 I HA -0.102 4.066 4.170 -0.003 0.000 0.248 294 I C 1.068 177.308 176.117 0.204 0.000 1.117 294 I CA 1.005 62.330 61.300 0.042 0.000 1.404 294 I CB 0.215 38.086 38.000 -0.216 0.000 1.071 294 I HN 0.184 nan 8.210 nan 0.000 0.419 295 V N -0.395 119.625 119.914 0.176 0.000 2.612 295 V HA 0.874 4.992 4.120 -0.003 0.000 0.301 295 V C 0.395 176.546 176.094 0.095 0.000 1.046 295 V CA -0.226 62.186 62.300 0.185 0.000 0.946 295 V CB 0.373 32.316 31.823 0.200 0.000 1.003 295 V HN 0.720 nan 8.190 nan 0.000 0.459 296 G N 2.822 111.626 108.800 0.005 0.000 2.782 296 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.228 296 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.228 296 G C 0.075 174.967 174.900 -0.012 0.000 1.372 296 G CA 0.956 46.027 45.100 -0.049 0.000 0.862 296 G HN 2.155 nan 8.290 nan 0.000 0.547 297 N N -1.951 116.766 118.700 0.028 0.000 2.869 297 N HA -0.072 4.666 4.740 -0.003 0.000 0.185 297 N C 0.653 176.278 175.510 0.191 0.000 0.446 297 N CA 3.854 56.972 53.050 0.113 0.000 1.773 297 N CB -1.457 37.052 38.487 0.036 0.000 1.411 297 N HN 2.481 nan 8.380 nan 0.000 0.389 298 A N -1.195 121.705 122.820 0.132 0.000 2.350 298 A HA 0.584 4.902 4.320 -0.003 0.000 0.324 298 A C -0.617 177.036 177.584 0.114 0.000 1.118 298 A CA -0.307 51.824 52.037 0.157 0.000 0.783 298 A CB 0.293 19.395 19.000 0.169 0.000 1.236 298 A HN 0.393 nan 8.150 nan 0.000 0.457 299 W N 0.882 122.183 121.300 0.002 0.000 2.226 299 W HA 0.276 4.934 4.660 -0.003 0.000 0.352 299 W C 0.531 177.016 176.519 -0.055 0.000 1.277 299 W CA 1.014 58.315 57.345 -0.072 0.000 1.305 299 W CB 0.465 29.802 29.460 -0.204 0.000 1.193 299 W HN 0.578 nan 8.180 nan 0.000 0.596 300 E N 1.563 121.914 120.200 0.252 0.000 2.244 300 E HA 0.095 4.443 4.350 -0.003 0.000 0.260 300 E C -1.343 175.332 176.600 0.124 0.000 0.884 300 E CA -0.863 55.673 56.400 0.227 0.000 0.777 300 E CB 0.799 30.745 29.700 0.411 0.000 1.197 300 E HN 0.330 nan 8.360 nan 0.000 0.416 301 W N 2.596 124.034 121.300 0.229 0.000 2.231 301 W HA 0.022 4.681 4.660 -0.003 0.000 0.341 301 W C 1.147 177.771 176.519 0.174 0.000 1.298 301 W CA 0.257 57.720 57.345 0.197 0.000 1.266 301 W CB 0.697 30.265 29.460 0.181 0.000 1.172 301 W HN 0.399 nan 8.180 nan 0.000 0.568 302 T N -1.740 113.119 114.554 0.508 0.000 2.910 302 T HA 0.314 4.663 4.350 -0.003 0.000 0.287 302 T C 1.006 176.001 174.700 0.492 0.000 1.050 302 T CA -0.301 62.029 62.100 0.383 0.000 1.011 302 T CB 1.403 70.418 68.868 0.244 0.000 1.195 302 T HN 0.399 nan 8.240 nan 0.000 0.540 303 S N -0.622 115.289 115.700 0.351 0.000 2.461 303 S HA 0.050 4.519 4.470 -0.003 0.000 0.228 303 S C 0.094 174.844 174.600 0.251 0.000 1.005 303 S CA 0.101 58.528 58.200 0.378 0.000 0.942 303 S CB -0.720 62.593 63.200 0.189 0.000 0.776 303 S HN 0.765 nan 8.310 nan 0.000 0.514 304 D N 1.505 122.011 120.400 0.177 0.000 2.389 304 D HA 0.303 4.941 4.640 -0.003 0.000 0.247 304 D C -0.418 175.909 176.300 0.045 0.000 1.128 304 D CA -0.201 53.858 54.000 0.097 0.000 0.884 304 D CB 0.240 41.131 40.800 0.151 0.000 1.194 304 D HN 0.433 nan 8.370 nan 0.000 0.441 305 W N 1.911 123.234 121.300 0.039 0.000 2.209 305 W HA 0.032 4.690 4.660 -0.003 0.000 0.344 305 W C 0.694 177.288 176.519 0.125 0.000 1.285 305 W CA -0.849 56.511 57.345 0.025 0.000 1.267 305 W CB 0.407 29.869 29.460 0.004 0.000 1.167 305 W HN 0.300 nan 8.180 nan 0.000 0.574 306 W N 4.207 125.671 121.300 0.273 0.000 2.316 306 W HA 0.440 5.098 4.660 -0.003 0.000 0.311 306 W C -0.919 175.665 176.519 0.109 0.000 1.217 306 W CA -0.266 57.167 57.345 0.147 0.000 1.199 306 W CB 1.451 30.961 29.460 0.084 0.000 1.202 306 W HN 0.231 nan 8.180 nan 0.000 0.528 307 T N 4.041 118.327 114.554 -0.446 0.000 2.883 307 T HA 0.351 4.700 4.350 -0.003 0.000 0.301 307 T C 0.230 174.383 174.700 -0.911 0.000 1.158 307 T CA -0.426 61.373 62.100 -0.502 0.000 1.007 307 T CB 1.374 70.143 68.868 -0.165 0.000 1.186 307 T HN 0.501 nan 8.240 nan 0.000 0.499 308 V N 0.625 120.056 119.914 -0.805 0.000 3.578 308 V HA 0.500 4.618 4.120 -0.003 0.000 0.290 308 V C 0.274 175.700 176.094 -1.113 0.000 1.376 308 V CA 0.042 61.791 62.300 -0.919 0.000 1.083 308 V CB -0.654 30.812 31.823 -0.595 0.000 0.911 308 V HN 0.771 nan 8.190 nan 0.000 0.433 309 H N 2.649 121.316 119.070 -0.670 0.000 2.641 309 H HA 0.606 5.160 4.556 -0.003 0.000 0.295 309 H C -0.784 174.309 175.328 -0.393 0.000 1.070 309 H CA -0.165 55.605 56.048 -0.464 0.000 1.257 309 H CB 0.438 30.062 29.762 -0.230 0.000 1.393 309 H HN 0.483 nan 8.280 nan 0.000 0.464 310 H N 0.926 119.994 119.070 -0.004 0.000 2.600 310 H HA 0.185 4.739 4.556 -0.003 0.000 0.357 310 H C 0.337 175.651 175.328 -0.024 0.000 1.106 310 H CA -0.739 55.286 56.048 -0.038 0.000 1.193 310 H CB 1.726 31.440 29.762 -0.081 0.000 1.594 310 H HN 0.559 nan 8.280 nan 0.000 0.526 311 S N 0.405 116.161 115.700 0.094 0.000 2.632 311 S HA 0.182 4.651 4.470 -0.003 0.000 0.267 311 S C 1.324 175.931 174.600 0.011 0.000 1.276 311 S CA -0.286 57.934 58.200 0.034 0.000 0.998 311 S CB 1.081 64.287 63.200 0.011 0.000 0.953 311 S HN 0.457 nan 8.310 nan 0.000 0.547 312 V N -1.689 118.221 119.914 -0.007 0.000 3.541 312 V HA 0.141 4.259 4.120 -0.003 0.000 0.267 312 V C 0.947 177.018 176.094 -0.037 0.000 1.213 312 V CA 0.458 62.741 62.300 -0.028 0.000 1.149 312 V CB -1.877 29.931 31.823 -0.025 0.000 0.822 312 V HN 1.015 nan 8.190 nan 0.000 0.462 313 E N 2.010 122.193 120.200 -0.028 0.000 2.820 313 E HA -0.138 4.211 4.350 -0.003 0.000 0.251 313 E C -0.287 176.285 176.600 -0.047 0.000 0.944 313 E CA 0.215 56.597 56.400 -0.031 0.000 0.955 313 E CB 0.022 29.709 29.700 -0.021 0.000 0.904 313 E HN 0.719 nan 8.360 nan 0.000 0.513 314 E N 3.444 123.614 120.200 -0.050 0.000 2.415 314 E HA 0.045 4.394 4.350 -0.003 0.000 0.263 314 E C -0.187 176.381 176.600 -0.054 0.000 0.995 314 E CA 0.631 56.993 56.400 -0.063 0.000 0.915 314 E CB 0.750 30.417 29.700 -0.054 0.000 0.951 314 E HN 0.706 nan 8.360 nan 0.000 0.449 315 T N 0.179 114.693 114.554 -0.066 0.000 2.887 315 T HA 0.600 4.949 4.350 -0.003 0.000 0.292 315 T C -0.943 173.729 174.700 -0.048 0.000 1.087 315 T CA -1.035 61.036 62.100 -0.049 0.000 1.009 315 T CB 1.265 70.106 68.868 -0.045 0.000 1.203 315 T HN 0.233 nan 8.240 nan 0.000 0.518 316 L N 1.770 122.975 121.223 -0.031 0.000 2.372 316 L HA 0.549 4.887 4.340 -0.003 0.000 0.274 316 L C -0.307 176.553 176.870 -0.017 0.000 0.988 316 L CA -0.014 54.811 54.840 -0.025 0.000 0.833 316 L CB 0.776 42.824 42.059 -0.019 0.000 1.236 316 L HN 0.813 nan 8.230 nan 0.000 0.410 317 N N 3.407 122.096 118.700 -0.019 0.000 2.705 317 N HA -0.141 4.597 4.740 -0.003 0.000 0.255 317 N C -2.331 173.175 175.510 -0.007 0.000 1.008 317 N CA 0.798 53.835 53.050 -0.021 0.000 0.742 317 N CB -1.184 37.286 38.487 -0.027 0.000 0.906 317 N HN 0.554 nan 8.380 nan 0.000 0.541 318 P HA 0.065 nan 4.420 nan 0.000 0.271 318 P C 0.274 177.593 177.300 0.031 0.000 1.216 318 P CA 0.133 63.241 63.100 0.013 0.000 0.776 318 P CB 0.732 32.433 31.700 0.001 0.000 0.881 319 K N 1.729 122.155 120.400 0.043 0.000 2.399 319 K HA 0.312 4.630 4.320 -0.003 0.000 0.204 319 K C 1.093 177.747 176.600 0.089 0.000 1.023 319 K CA 0.010 56.334 56.287 0.062 0.000 1.127 319 K CB 0.078 32.614 32.500 0.060 0.000 0.856 319 K HN 0.808 nan 8.250 nan 0.000 0.514 320 G N 3.178 112.028 108.800 0.083 0.000 2.752 320 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.234 320 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.234 320 G C -2.522 172.459 174.900 0.135 0.000 1.367 320 G CA -0.956 44.208 45.100 0.106 0.000 0.879 320 G HN 0.092 nan 8.290 nan 0.000 0.563 321 P HA 0.244 nan 4.420 nan 0.000 0.270 321 P C -1.667 175.770 177.300 0.228 0.000 1.223 321 P CA -0.816 62.372 63.100 0.147 0.000 0.785 321 P CB 0.385 32.147 31.700 0.104 0.000 0.923 322 P HA -0.042 nan 4.420 nan 0.000 0.233 322 P C 0.011 177.375 177.300 0.108 0.000 1.167 322 P CA 0.818 64.014 63.100 0.160 0.000 0.770 322 P CB 0.256 31.999 31.700 0.071 0.000 0.837 323 S N -2.503 113.109 115.700 -0.147 0.000 2.615 323 S HA 0.779 5.247 4.470 -0.003 0.000 0.269 323 S C -0.426 173.511 174.600 -1.105 0.000 1.161 323 S CA -0.251 57.475 58.200 -0.791 0.000 0.817 323 S CB 1.943 64.873 63.200 -0.450 0.000 1.131 323 S HN 0.303 nan 8.310 nan 0.000 0.467 324 G N 0.022 107.774 108.800 -1.747 0.000 2.430 324 G HA2 0.497 4.456 3.960 -0.003 0.000 0.300 324 G HA3 0.497 4.456 3.960 -0.003 0.000 0.300 324 G C -0.677 173.574 174.900 -1.082 0.000 1.330 324 G CA -0.263 44.248 45.100 -0.982 0.000 0.813 324 G HN 0.934 nan 8.290 nan 0.000 0.487 325 K N -1.406 118.771 120.400 -0.372 0.000 2.425 325 K HA 0.320 4.638 4.320 -0.003 0.000 0.201 325 K C -0.652 176.019 176.600 0.119 0.000 1.128 325 K CA -0.042 56.158 56.287 -0.144 0.000 1.000 325 K CB 0.969 33.406 32.500 -0.105 0.000 0.961 325 K HN 0.266 nan 8.250 nan 0.000 0.555 326 D N 1.568 122.081 120.400 0.189 0.000 2.350 326 D HA 0.286 4.924 4.640 -0.003 0.000 0.245 326 D C -0.541 175.949 176.300 0.317 0.000 1.036 326 D CA -0.522 53.580 54.000 0.169 0.000 0.848 326 D CB 1.838 42.608 40.800 -0.050 0.000 1.307 326 D HN -0.013 nan 8.370 nan 0.000 0.469 327 R N 0.537 121.112 120.500 0.124 0.000 2.500 327 R HA 0.429 4.768 4.340 -0.003 0.000 0.277 327 R C -0.370 176.088 176.300 0.262 0.000 1.026 327 R CA -0.785 55.333 56.100 0.030 0.000 1.058 327 R CB 1.247 31.247 30.300 -0.499 0.000 1.078 327 R HN 0.192 nan 8.270 nan 0.000 0.509 328 V N 3.325 123.424 119.914 0.308 0.000 2.461 328 V HA 0.159 4.277 4.120 -0.003 0.000 0.275 328 V C 0.540 176.772 176.094 0.230 0.000 1.047 328 V CA -0.260 62.236 62.300 0.327 0.000 0.955 328 V CB 0.746 32.762 31.823 0.321 0.000 0.988 328 V HN 0.664 nan 8.190 nan 0.000 0.471 329 K N 4.705 125.107 120.400 0.003 0.000 2.281 329 K HA 0.805 5.123 4.320 -0.003 0.000 0.242 329 K C -1.087 175.514 176.600 0.001 0.000 0.971 329 K CA -1.158 55.049 56.287 -0.133 0.000 0.834 329 K CB 2.271 34.442 32.500 -0.549 0.000 1.181 329 K HN 0.296 nan 8.250 nan 0.000 0.435 330 K N 0.333 120.724 120.400 -0.016 0.000 2.469 330 K HA 0.396 4.715 4.320 -0.003 0.000 0.254 330 K C 0.011 176.408 176.600 -0.338 0.000 0.939 330 K CA -0.343 55.735 56.287 -0.348 0.000 0.812 330 K CB 1.758 33.328 32.500 -1.550 0.000 1.301 330 K HN 1.000 nan 8.250 nan 0.000 0.433 331 G N 0.640 109.219 108.800 -0.368 0.000 2.159 331 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.227 331 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.227 331 G C 0.534 175.164 174.900 -0.449 0.000 0.986 331 G CA 0.438 45.471 45.100 -0.111 0.000 0.651 331 G HN 1.266 nan 8.290 nan 0.000 0.523 332 G N -1.090 106.891 108.800 -1.366 0.000 2.894 332 G HA2 0.370 4.329 3.960 -0.003 0.000 0.247 332 G HA3 0.370 4.329 3.960 -0.003 0.000 0.247 332 G C 0.266 174.547 174.900 -1.032 0.000 1.442 332 G CA 1.022 45.230 45.100 -1.486 0.000 0.897 332 G HN 2.483 nan 8.290 nan 0.000 0.550 333 S N -1.758 113.531 115.700 -0.685 0.000 2.720 333 S HA 0.671 5.139 4.470 -0.003 0.000 0.287 333 S C 0.813 175.336 174.600 -0.128 0.000 1.168 333 S CA 0.301 58.301 58.200 -0.333 0.000 0.832 333 S CB 1.051 64.084 63.200 -0.277 0.000 1.166 333 S HN 2.110 nan 8.310 nan 0.000 0.493 334 Y N -0.595 119.729 120.300 0.040 0.000 2.651 334 Y HA 0.240 4.788 4.550 -0.003 0.000 0.296 334 Y C 1.582 177.619 175.900 0.228 0.000 1.150 334 Y CA 0.825 58.982 58.100 0.096 0.000 1.348 334 Y CB -0.726 37.806 38.460 0.120 0.000 0.983 334 Y HN 0.459 nan 8.280 nan 0.000 0.555 335 M N -0.416 119.161 119.600 -0.037 0.000 2.441 335 M HA 0.141 4.620 4.480 -0.003 0.000 0.244 335 M C 0.138 176.503 176.300 0.108 0.000 1.122 335 M CA -0.219 55.173 55.300 0.154 0.000 1.041 335 M CB 0.269 32.769 32.600 -0.166 0.000 1.438 335 M HN 0.194 nan 8.290 nan 0.000 0.484 336 C N 1.590 120.917 119.300 0.045 0.000 2.644 336 C HA 0.186 4.644 4.460 -0.003 0.000 0.417 336 C C 0.392 175.464 174.990 0.136 0.000 1.304 336 C CA -0.070 58.937 59.018 -0.018 0.000 2.035 336 C CB -0.571 27.232 27.740 0.105 0.000 2.673 336 C HN 0.368 nan 8.230 nan 0.000 0.602 337 H N 1.168 120.201 119.070 -0.061 0.000 2.996 337 H HA 0.267 4.821 4.556 -0.003 0.000 0.368 337 H C 0.582 175.972 175.328 0.104 0.000 1.185 337 H CA -0.666 55.460 56.048 0.130 0.000 1.160 337 H CB 1.000 30.866 29.762 0.172 0.000 1.820 337 H HN 0.623 nan 8.280 nan 0.000 0.547 338 R N 1.516 122.104 120.500 0.147 0.000 2.211 338 R HA -0.135 4.204 4.340 -0.003 0.000 0.240 338 R C 1.514 177.904 176.300 0.150 0.000 1.144 338 R CA 2.040 58.164 56.100 0.040 0.000 0.992 338 R CB -0.203 30.028 30.300 -0.116 0.000 0.869 338 R HN 0.501 nan 8.270 nan 0.000 0.462 339 S N -1.696 114.265 115.700 0.436 0.000 2.562 339 S HA -0.038 4.430 4.470 -0.003 0.000 0.221 339 S C 1.127 175.863 174.600 0.226 0.000 0.975 339 S CA 0.526 58.883 58.200 0.262 0.000 0.918 339 S CB -0.161 63.121 63.200 0.138 0.000 0.772 339 S HN 0.669 nan 8.310 nan 0.000 0.531 340 Y N -2.067 118.246 120.300 0.022 0.000 2.690 340 Y HA 0.448 4.996 4.550 -0.003 0.000 0.306 340 Y C -0.060 175.830 175.900 -0.016 0.000 0.927 340 Y CA -0.574 57.507 58.100 -0.032 0.000 1.039 340 Y CB 0.236 38.598 38.460 -0.164 0.000 1.437 340 Y HN 0.454 nan 8.280 nan 0.000 0.585 341 C N 2.166 121.006 119.300 -0.767 0.000 3.277 341 C HA 0.407 4.866 4.460 -0.003 0.000 0.352 341 C C -1.480 173.352 174.990 -0.263 0.000 0.998 341 C CA -0.577 58.048 59.018 -0.655 0.000 1.303 341 C CB -1.122 25.876 27.740 -1.237 0.000 1.698 341 C HN 0.455 nan 8.230 nan 0.000 0.574 342 Y N 4.990 125.125 120.300 -0.275 0.000 2.849 342 Y HA 0.528 5.076 4.550 -0.003 0.000 0.356 342 Y C 0.927 176.576 175.900 -0.418 0.000 1.236 342 Y CA -0.421 57.459 58.100 -0.365 0.000 1.508 342 Y CB -0.145 38.166 38.460 -0.247 0.000 1.619 342 Y HN 0.689 nan 8.280 nan 0.000 0.513 343 R N 2.641 122.941 120.500 -0.334 0.000 2.662 343 R HA 0.083 4.421 4.340 -0.003 0.000 0.396 343 R C -0.594 175.530 176.300 -0.294 0.000 1.096 343 R CA -0.087 55.834 56.100 -0.299 0.000 1.081 343 R CB -0.006 30.246 30.300 -0.080 0.000 1.382 343 R HN 0.532 nan 8.270 nan 0.000 0.580 344 Y N -0.706 119.535 120.300 -0.097 0.000 2.801 344 Y HA 0.456 5.004 4.550 -0.003 0.000 0.340 344 Y C -0.050 175.905 175.900 0.092 0.000 1.088 344 Y CA -0.910 57.163 58.100 -0.046 0.000 1.444 344 Y CB -0.131 38.317 38.460 -0.019 0.000 1.251 344 Y HN -0.277 nan 8.280 nan 0.000 0.522 345 R N -0.977 119.467 120.500 -0.092 0.000 2.711 345 R HA 0.376 4.714 4.340 -0.003 0.000 0.284 345 R C 0.112 176.396 176.300 -0.026 0.000 0.968 345 R CA -0.622 55.410 56.100 -0.113 0.000 0.924 345 R CB 1.225 31.273 30.300 -0.420 0.000 1.162 345 R HN 0.368 nan 8.270 nan 0.000 0.465 346 c N 1.122 119.724 118.600 0.004 0.000 2.413 346 c HA -0.140 4.428 4.570 -0.003 0.000 0.277 346 c C 2.507 176.692 174.090 0.158 0.000 1.265 346 c CA 1.498 57.922 56.329 0.158 0.000 1.752 346 c CB -0.894 41.648 42.510 0.052 0.000 1.998 346 c HN 0.952 nan 8.230 nan 0.000 0.489 347 A N 0.319 123.143 122.820 0.007 0.000 2.014 347 A HA 0.404 4.722 4.320 -0.003 0.000 0.218 347 A C 1.404 178.981 177.584 -0.012 0.000 1.163 347 A CA 1.141 53.174 52.037 -0.008 0.000 0.652 347 A CB -0.529 18.418 19.000 -0.088 0.000 0.808 347 A HN 0.569 nan 8.150 nan 0.000 0.449 348 A N 0.383 123.173 122.820 -0.049 0.000 2.366 348 A HA 0.569 4.887 4.320 -0.003 0.000 0.249 348 A C 0.557 178.183 177.584 0.071 0.000 1.084 348 A CA 0.054 52.072 52.037 -0.033 0.000 0.794 348 A CB 0.157 19.089 19.000 -0.113 0.000 1.034 348 A HN 0.748 nan 8.150 nan 0.000 0.491 349 R N -0.447 120.153 120.500 0.167 0.000 2.692 349 R HA 0.783 5.122 4.340 -0.003 0.000 0.269 349 R C -0.955 175.573 176.300 0.380 0.000 1.030 349 R CA -0.469 55.803 56.100 0.287 0.000 0.882 349 R CB 1.176 31.633 30.300 0.263 0.000 1.250 349 R HN 0.749 nan 8.270 nan 0.000 0.465 350 S N -0.316 115.542 115.700 0.262 0.000 2.727 350 S HA 0.411 4.879 4.470 -0.003 0.000 0.278 350 S C -1.983 172.317 174.600 -0.501 0.000 1.186 350 S CA -0.623 57.414 58.200 -0.272 0.000 0.836 350 S CB 1.817 64.702 63.200 -0.526 0.000 1.186 350 S HN 0.726 nan 8.310 nan 0.000 0.499 351 Q N 1.361 120.662 119.800 -0.831 0.000 2.462 351 Q HA 0.621 4.959 4.340 -0.003 0.000 0.285 351 Q C -1.803 173.879 176.000 -0.531 0.000 1.035 351 Q CA -0.707 54.688 55.803 -0.682 0.000 0.799 351 Q CB 1.611 29.633 28.738 -1.192 0.000 1.452 351 Q HN 0.770 nan 8.270 nan 0.000 0.404 352 N N -0.346 118.201 118.700 -0.255 0.000 2.710 352 N HA 0.330 5.068 4.740 -0.003 0.000 0.257 352 N C -1.510 174.053 175.510 0.087 0.000 1.327 352 N CA -0.460 52.516 53.050 -0.123 0.000 0.861 352 N CB 2.197 40.595 38.487 -0.149 0.000 1.532 352 N HN 0.799 nan 8.380 nan 0.000 0.499 353 T N -1.262 113.333 114.554 0.069 0.000 2.918 353 T HA 0.209 4.557 4.350 -0.003 0.000 0.302 353 T C -1.831 172.959 174.700 0.151 0.000 1.045 353 T CA -1.086 61.067 62.100 0.088 0.000 1.114 353 T CB 0.988 69.888 68.868 0.052 0.000 0.965 353 T HN 0.271 nan 8.240 nan 0.000 0.540 354 P HA -0.068 nan 4.420 nan 0.000 0.223 354 P C 0.790 178.120 177.300 0.049 0.000 1.144 354 P CA 1.018 64.030 63.100 -0.146 0.000 0.783 354 P CB 0.015 31.545 31.700 -0.282 0.000 0.771 355 D N -1.890 118.603 120.400 0.155 0.000 2.363 355 D HA 0.037 4.675 4.640 -0.003 0.000 0.214 355 D C 0.113 176.587 176.300 0.289 0.000 1.093 355 D CA -0.055 54.101 54.000 0.260 0.000 0.837 355 D CB -0.232 40.755 40.800 0.312 0.000 0.948 355 D HN -0.024 nan 8.370 nan 0.000 0.507 356 S N 0.292 116.163 115.700 0.286 0.000 2.614 356 S HA 0.531 5.000 4.470 -0.003 0.000 0.265 356 S C 0.319 175.165 174.600 0.411 0.000 1.303 356 S CA -0.456 57.918 58.200 0.290 0.000 1.000 356 S CB 1.142 64.475 63.200 0.223 0.000 0.935 356 S HN 0.491 nan 8.310 nan 0.000 0.551 357 S N -0.986 114.920 115.700 0.343 0.000 2.543 357 S HA 0.829 5.297 4.470 -0.003 0.000 0.274 357 S C -0.945 173.856 174.600 0.335 0.000 1.149 357 S CA -0.588 57.834 58.200 0.369 0.000 0.866 357 S CB 1.276 64.728 63.200 0.419 0.000 1.111 357 S HN 1.412 nan 8.310 nan 0.000 0.457 358 A N 1.007 123.976 122.820 0.250 0.000 2.586 358 A HA 0.813 5.131 4.320 -0.003 0.000 0.290 358 A C 0.409 177.960 177.584 -0.055 0.000 1.086 358 A CA -0.158 52.001 52.037 0.203 0.000 0.665 358 A CB 0.495 19.420 19.000 -0.125 0.000 1.279 358 A HN 1.988 nan 8.150 nan 0.000 0.423 359 S N 0.038 115.812 115.700 0.123 0.000 2.660 359 S HA -0.007 4.461 4.470 -0.003 0.000 0.223 359 S C 0.436 175.241 174.600 0.342 0.000 0.963 359 S CA 1.038 59.282 58.200 0.073 0.000 0.932 359 S CB -0.619 62.875 63.200 0.490 0.000 0.775 359 S HN 1.080 nan 8.310 nan 0.000 0.531 360 N N 0.531 119.416 118.700 0.308 0.000 2.305 360 N HA 0.265 5.003 4.740 -0.003 0.000 0.248 360 N C -0.728 174.937 175.510 0.258 0.000 1.290 360 N CA -0.528 52.682 53.050 0.266 0.000 0.873 360 N CB 0.100 38.704 38.487 0.195 0.000 1.261 360 N HN 0.410 nan 8.380 nan 0.000 0.504 361 L N 0.030 121.345 121.223 0.153 0.000 2.406 361 L HA 0.916 5.254 4.340 -0.003 0.000 0.272 361 L C -0.119 176.825 176.870 0.124 0.000 0.980 361 L CA -0.297 54.595 54.840 0.087 0.000 0.831 361 L CB 1.557 43.529 42.059 -0.145 0.000 1.253 361 L HN 0.203 nan 8.230 nan 0.000 0.406 362 G N 3.069 111.970 108.800 0.169 0.000 3.085 362 G HA2 0.743 4.701 3.960 -0.003 0.000 0.264 362 G HA3 0.743 4.701 3.960 -0.003 0.000 0.264 362 G C -1.341 173.831 174.900 0.453 0.000 1.206 362 G CA -0.084 45.185 45.100 0.282 0.000 0.809 362 G HN 0.830 nan 8.290 nan 0.000 0.592 363 F N -1.492 118.560 119.950 0.170 0.000 2.817 363 F HA 0.861 5.386 4.527 -0.003 0.000 0.317 363 F C -0.788 175.121 175.800 0.180 0.000 1.168 363 F CA -1.429 56.710 58.000 0.231 0.000 0.911 363 F CB 1.508 40.673 39.000 0.276 0.000 1.337 363 F HN 0.801 nan 8.300 nan 0.000 0.464 364 R N 0.676 121.357 120.500 0.302 0.000 2.799 364 R HA 0.876 5.214 4.340 -0.003 0.000 0.270 364 R C -1.913 174.620 176.300 0.388 0.000 1.010 364 R CA -0.708 55.508 56.100 0.194 0.000 0.916 364 R CB 1.536 31.948 30.300 0.186 0.000 1.228 364 R HN 0.903 nan 8.270 nan 0.000 0.469 365 c N 0.797 119.592 118.600 0.325 0.000 2.349 365 c HA 0.961 5.529 4.570 -0.003 0.000 0.361 365 c C 0.397 174.651 174.090 0.274 0.000 1.189 365 c CA -0.183 56.339 56.329 0.323 0.000 2.155 365 c CB 1.148 43.851 42.510 0.322 0.000 2.336 365 c HN 0.939 nan 8.230 nan 0.000 0.540 366 A N 0.574 123.559 122.820 0.275 0.000 2.437 366 A HA 1.048 5.366 4.320 -0.003 0.000 0.288 366 A C -0.813 176.931 177.584 0.266 0.000 1.201 366 A CA -0.178 52.060 52.037 0.334 0.000 0.795 366 A CB 1.225 20.510 19.000 0.475 0.000 1.359 366 A HN 1.936 nan 8.150 nan 0.000 0.435 367 A N -0.777 122.247 122.820 0.341 0.000 2.594 367 A HA 0.572 4.890 4.320 -0.003 0.000 0.296 367 A C -0.549 177.243 177.584 0.347 0.000 1.056 367 A CA -0.292 51.889 52.037 0.239 0.000 0.693 367 A CB 0.521 19.597 19.000 0.126 0.000 1.278 367 A HN 0.560 nan 8.150 nan 0.000 0.408 368 D N 0.337 120.878 120.400 0.236 0.000 2.149 368 D HA 0.043 4.681 4.640 -0.003 0.000 0.201 368 D C 0.500 176.975 176.300 0.291 0.000 0.972 368 D CA 1.375 55.526 54.000 0.253 0.000 0.835 368 D CB 0.243 41.126 40.800 0.138 0.000 0.966 368 D HN 0.524 nan 8.370 nan 0.000 0.476 369 R N -0.430 120.163 120.500 0.155 0.000 2.808 369 R HA 0.449 4.787 4.340 -0.003 0.000 0.272 369 R C -0.608 175.563 176.300 -0.215 0.000 0.995 369 R CA -0.858 55.263 56.100 0.034 0.000 0.917 369 R CB 2.072 32.391 30.300 0.030 0.000 1.217 369 R HN -0.112 nan 8.270 nan 0.000 0.471 370 L N 4.010 124.926 121.223 -0.513 0.000 2.578 370 L HA 0.049 4.388 4.340 -0.003 0.000 0.279 370 L C -1.424 175.304 176.870 -0.237 0.000 1.227 370 L CA -0.783 53.769 54.840 -0.481 0.000 0.900 370 L CB -0.212 41.569 42.059 -0.464 0.000 1.144 370 L HN 0.394 nan 8.230 nan 0.000 0.496 371 P HA 0.225 nan 4.420 nan 0.000 0.289 371 P C -0.366 176.850 177.300 -0.140 0.000 1.299 371 P CA -0.525 62.486 63.100 -0.149 0.000 0.766 371 P CB 0.531 32.144 31.700 -0.145 0.000 1.226 372 T N 0.000 114.473 114.554 -0.136 0.000 3.816 372 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 372 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 372 T CB 0.000 68.804 68.868 -0.106 0.000 0.612 372 T HN 0.000 nan 8.240 nan 0.000 0.658