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 3iop_1_A DATA FIRST_RESID 75 DATA SEQUENCE RKKRPEDFKF GKILGEGSFS TVVLARELAT SREYAIKILE KRHIIKENKV DATA SEQUENCE PYVTRERDVM SRLDHPFFVK LYFTFQDDEK LYFGLSYAKN GELLKYIRKI DATA SEQUENCE GSFDETCTRF YTAEIVSALE YLHGKGIIHR DLKPENILLN EDMHIQITDF DATA SEQUENCE GTAKVLSXXX XXXXXXXFVG TAQYVSPELL TEKSACKSSD LWALGCIIYQ DATA SEQUENCE LVAGLPPFRA GNEYLIFQKI IKLEYDFPEK FFPKARDLVE KLLVLDATKR DATA SEQUENCE LGCEEMEGYG PLKAHPFFES VTWENLHQQT PPKLT 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 75 R HA 0.000 nan 4.340 nan 0.000 0.208 75 R C 0.000 176.275 176.300 -0.042 0.000 0.893 75 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 75 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 76 K N 3.009 123.396 120.400 -0.022 0.000 2.484 76 K HA 0.052 4.369 4.320 -0.005 0.000 0.280 76 K C -0.137 176.381 176.600 -0.136 0.000 1.013 76 K CA 0.777 57.055 56.287 -0.015 0.000 1.029 76 K CB 0.522 33.042 32.500 0.034 0.000 0.902 76 K HN 0.095 nan 8.250 nan 0.000 0.481 77 K N 3.050 123.316 120.400 -0.223 0.000 2.107 77 K HA 0.295 4.612 4.320 -0.005 0.000 0.251 77 K C 0.377 176.437 176.600 -0.900 0.000 1.012 77 K CA -0.443 55.534 56.287 -0.517 0.000 0.920 77 K CB 0.897 33.045 32.500 -0.587 0.000 1.033 77 K HN 0.403 nan 8.250 nan 0.000 0.478 78 R N 0.657 120.643 120.500 -0.857 0.000 2.888 78 R HA 0.217 4.554 4.340 -0.005 0.000 0.266 78 R C -2.076 173.882 176.300 -0.569 0.000 1.020 78 R CA -2.104 53.539 56.100 -0.760 0.000 0.963 78 R CB 0.932 31.036 30.300 -0.326 0.000 1.197 78 R HN 0.284 nan 8.270 nan 0.000 0.481 79 P HA -0.141 nan 4.420 nan 0.000 0.219 79 P C 0.217 177.678 177.300 0.269 0.000 1.146 79 P CA 1.251 64.482 63.100 0.218 0.000 0.808 79 P CB 0.319 32.106 31.700 0.145 0.000 0.779 80 E N -0.732 119.498 120.200 0.050 0.000 2.338 80 E HA -0.124 4.223 4.350 -0.005 0.000 0.197 80 E C 1.303 177.852 176.600 -0.085 0.000 1.007 80 E CA 0.794 57.200 56.400 0.011 0.000 0.849 80 E CB -0.801 28.877 29.700 -0.037 0.000 0.774 80 E HN 0.302 nan 8.360 nan 0.000 0.506 81 D N -0.659 119.604 120.400 -0.227 0.000 2.363 81 D HA -0.012 4.625 4.640 -0.005 0.000 0.220 81 D C -0.339 175.529 176.300 -0.720 0.000 0.994 81 D CA 0.582 54.261 54.000 -0.534 0.000 0.890 81 D CB 0.143 40.445 40.800 -0.830 0.000 0.906 81 D HN 0.123 nan 8.370 nan 0.000 0.530 82 F N 0.157 120.003 119.950 -0.173 0.000 2.546 82 F HA 0.313 4.837 4.527 -0.005 0.000 0.320 82 F C 0.591 176.268 175.800 -0.206 0.000 1.076 82 F CA -1.202 56.632 58.000 -0.276 0.000 0.928 82 F CB 1.915 40.553 39.000 -0.603 0.000 1.189 82 F HN -0.511 nan 8.300 nan 0.000 0.465 83 K N 3.317 123.713 120.400 -0.006 0.000 2.299 83 K HA 0.423 4.740 4.320 -0.005 0.000 0.268 83 K C -1.327 175.273 176.600 0.001 0.000 1.075 83 K CA -0.317 55.995 56.287 0.042 0.000 0.936 83 K CB 0.293 32.812 32.500 0.033 0.000 1.228 83 K HN 0.449 nan 8.250 nan 0.000 0.454 84 F N 1.739 121.772 119.950 0.138 0.000 2.418 84 F HA 0.302 4.826 4.527 -0.005 0.000 0.341 84 F C 1.417 177.257 175.800 0.067 0.000 1.120 84 F CA 0.559 58.623 58.000 0.107 0.000 1.232 84 F CB 1.301 40.365 39.000 0.107 0.000 1.175 84 F HN 0.667 nan 8.300 nan 0.000 0.569 85 G N 1.324 110.256 108.800 0.220 0.000 3.286 85 G HA2 0.371 4.328 3.960 -0.005 0.000 0.166 85 G HA3 0.371 4.328 3.960 -0.005 0.000 0.166 85 G C -1.048 173.920 174.900 0.115 0.000 1.155 85 G CA -0.952 44.221 45.100 0.122 0.000 0.871 85 G HN 0.580 nan 8.290 nan 0.000 0.637 86 K N -0.082 120.363 120.400 0.075 0.000 2.295 86 K HA 0.397 4.714 4.320 -0.005 0.000 0.270 86 K C -0.330 176.318 176.600 0.079 0.000 1.011 86 K CA -0.319 56.010 56.287 0.070 0.000 0.953 86 K CB 1.326 33.861 32.500 0.060 0.000 0.956 86 K HN 0.232 nan 8.250 nan 0.000 0.477 87 I N 3.910 124.520 120.570 0.068 0.000 2.598 87 I HA -0.115 4.052 4.170 -0.005 0.000 0.284 87 I C 1.047 177.209 176.117 0.074 0.000 1.140 87 I CA 0.002 61.341 61.300 0.065 0.000 1.420 87 I CB 0.358 38.383 38.000 0.040 0.000 1.387 87 I HN 0.648 nan 8.210 nan 0.000 0.553 88 L N 5.889 127.167 121.223 0.092 0.000 2.253 88 L HA 0.308 4.645 4.340 -0.005 0.000 0.205 88 L C 1.042 177.969 176.870 0.095 0.000 1.078 88 L CA 0.189 55.096 54.840 0.113 0.000 0.805 88 L CB -0.193 41.962 42.059 0.160 0.000 0.963 88 L HN 0.758 nan 8.230 nan 0.000 0.459 89 G N -0.510 108.338 108.800 0.080 0.000 2.703 89 G HA2 0.506 4.463 3.960 -0.005 0.000 0.294 89 G HA3 0.506 4.463 3.960 -0.005 0.000 0.294 89 G C -1.690 173.236 174.900 0.044 0.000 1.451 89 G CA -0.390 44.749 45.100 0.065 0.000 0.869 89 G HN -0.100 nan 8.290 nan 0.000 0.516 90 E N -0.591 119.628 120.200 0.030 0.000 2.248 90 E HA 0.637 4.984 4.350 -0.005 0.000 0.267 90 E C -0.051 176.552 176.600 0.006 0.000 0.877 90 E CA -0.760 55.644 56.400 0.006 0.000 0.759 90 E CB 2.520 32.214 29.700 -0.010 0.000 1.182 90 E HN 0.731 nan 8.360 nan 0.000 0.418 91 G N -0.065 108.731 108.800 -0.007 0.000 3.015 91 G HA2 0.259 4.216 3.960 -0.005 0.000 0.281 91 G HA3 0.259 4.216 3.960 -0.005 0.000 0.281 91 G C 0.618 175.466 174.900 -0.086 0.000 1.386 91 G CA -0.357 44.738 45.100 -0.008 0.000 0.959 91 G HN 0.484 nan 8.290 nan 0.000 0.522 92 S N -1.103 114.506 115.700 -0.152 0.000 2.406 92 S HA 0.024 4.491 4.470 -0.005 0.000 0.228 92 S C 1.483 175.778 174.600 -0.509 0.000 1.020 92 S CA 1.133 59.095 58.200 -0.398 0.000 0.965 92 S CB -0.289 62.570 63.200 -0.568 0.000 0.798 92 S HN 0.369 nan 8.310 nan 0.000 0.488 93 F N 2.106 122.090 119.950 0.057 0.000 2.720 93 F HA 0.404 4.928 4.527 -0.005 0.000 0.301 93 F C 1.225 177.019 175.800 -0.010 0.000 1.103 93 F CA -0.043 58.009 58.000 0.086 0.000 1.291 93 F CB 0.488 39.527 39.000 0.065 0.000 1.086 93 F HN 0.323 nan 8.300 nan 0.000 0.592 94 S N -1.300 114.454 115.700 0.089 0.000 2.638 94 S HA 0.752 5.219 4.470 -0.005 0.000 0.274 94 S C -0.713 173.870 174.600 -0.028 0.000 1.157 94 S CA -0.579 57.622 58.200 0.002 0.000 0.826 94 S CB 2.237 65.447 63.200 0.016 0.000 1.139 94 S HN -0.136 nan 8.310 nan 0.000 0.474 95 T N 1.306 115.827 114.554 -0.054 0.000 2.928 95 T HA 0.549 4.895 4.350 -0.005 0.000 0.296 95 T C -1.165 173.530 174.700 -0.009 0.000 1.000 95 T CA -0.519 61.561 62.100 -0.033 0.000 0.989 95 T CB 1.467 70.299 68.868 -0.060 0.000 1.005 95 T HN 0.666 nan 8.240 nan 0.000 0.442 96 V N 3.940 123.877 119.914 0.038 0.000 2.350 96 V HA 0.524 4.641 4.120 -0.005 0.000 0.276 96 V C -0.142 176.011 176.094 0.098 0.000 1.028 96 V CA -0.575 61.772 62.300 0.078 0.000 0.860 96 V CB 1.294 33.183 31.823 0.111 0.000 0.990 96 V HN 0.717 nan 8.190 nan 0.000 0.453 97 V N 5.858 125.850 119.914 0.131 0.000 2.555 97 V HA 0.429 4.546 4.120 -0.005 0.000 0.302 97 V C -0.192 176.000 176.094 0.164 0.000 1.038 97 V CA -0.847 61.553 62.300 0.165 0.000 0.887 97 V CB 1.939 33.902 31.823 0.233 0.000 0.991 97 V HN 0.701 nan 8.190 nan 0.000 0.434 98 L N 4.407 125.681 121.223 0.085 0.000 2.410 98 L HA 0.660 4.997 4.340 -0.005 0.000 0.273 98 L C 0.262 177.131 176.870 -0.002 0.000 1.152 98 L CA 0.661 55.470 54.840 -0.053 0.000 0.855 98 L CB 0.490 42.433 42.059 -0.192 0.000 1.129 98 L HN 0.890 nan 8.230 nan 0.000 0.463 99 A N 5.829 128.610 122.820 -0.065 0.000 2.449 99 A HA 0.803 5.120 4.320 -0.005 0.000 0.302 99 A C -1.048 176.542 177.584 0.010 0.000 1.048 99 A CA -0.921 51.047 52.037 -0.116 0.000 0.708 99 A CB 1.209 19.938 19.000 -0.451 0.000 1.274 99 A HN 0.746 nan 8.150 nan 0.000 0.410 100 R N 2.023 122.538 120.500 0.025 0.000 2.295 100 R HA 0.495 4.832 4.340 -0.005 0.000 0.324 100 R C -0.387 175.982 176.300 0.115 0.000 0.968 100 R CA -0.571 55.569 56.100 0.067 0.000 0.837 100 R CB 1.679 31.980 30.300 0.003 0.000 1.133 100 R HN 0.768 nan 8.270 nan 0.000 0.450 101 E N 3.629 123.929 120.200 0.168 0.000 2.324 101 E HA -0.018 4.329 4.350 -0.005 0.000 0.271 101 E C 0.363 176.871 176.600 -0.153 0.000 1.028 101 E CA -0.200 56.128 56.400 -0.120 0.000 0.890 101 E CB 0.758 30.431 29.700 -0.044 0.000 1.004 101 E HN 0.668 nan 8.360 nan 0.000 0.431 102 L N 4.195 125.273 121.223 -0.242 0.000 2.056 102 L HA -0.143 4.194 4.340 -0.005 0.000 0.207 102 L C 2.324 179.114 176.870 -0.134 0.000 1.078 102 L CA 1.278 56.025 54.840 -0.155 0.000 0.749 102 L CB -0.354 41.611 42.059 -0.156 0.000 0.901 102 L HN 0.669 nan 8.230 nan 0.000 0.433 103 A N -0.387 122.328 122.820 -0.175 0.000 2.067 103 A HA -0.150 4.167 4.320 -0.005 0.000 0.219 103 A C 2.241 179.774 177.584 -0.085 0.000 1.158 103 A CA 2.074 54.033 52.037 -0.130 0.000 0.661 103 A CB -0.582 18.323 19.000 -0.158 0.000 0.801 103 A HN 0.526 nan 8.150 nan 0.000 0.452 104 T N -7.177 107.333 114.554 -0.073 0.000 2.958 104 T HA 0.281 4.627 4.350 -0.005 0.000 0.256 104 T C 0.810 175.494 174.700 -0.027 0.000 0.983 104 T CA 1.150 63.230 62.100 -0.033 0.000 0.924 104 T CB 0.319 69.188 68.868 0.001 0.000 1.136 104 T HN 0.962 nan 8.240 nan 0.000 0.506 105 S N 0.465 116.145 115.700 -0.033 0.000 2.929 105 S HA -0.188 4.279 4.470 -0.005 0.000 0.271 105 S C 0.253 174.835 174.600 -0.031 0.000 1.295 105 S CA 0.446 58.630 58.200 -0.027 0.000 1.277 105 S CB -1.526 61.661 63.200 -0.022 0.000 1.557 105 S HN 0.806 nan 8.310 nan 0.000 0.666 106 R N 1.509 121.987 120.500 -0.036 0.000 2.491 106 R HA 0.334 4.671 4.340 -0.005 0.000 0.283 106 R C 0.143 176.345 176.300 -0.163 0.000 1.072 106 R CA 0.143 56.163 56.100 -0.133 0.000 1.048 106 R CB 0.410 30.592 30.300 -0.197 0.000 0.983 106 R HN 0.473 nan 8.270 nan 0.000 0.450 107 E N 2.429 122.484 120.200 -0.242 0.000 2.174 107 E HA 0.173 4.520 4.350 -0.005 0.000 0.282 107 E C -1.137 175.263 176.600 -0.333 0.000 0.992 107 E CA -0.266 56.017 56.400 -0.195 0.000 0.803 107 E CB 1.038 30.654 29.700 -0.141 0.000 1.090 107 E HN 0.366 nan 8.360 nan 0.000 0.396 108 Y N 0.165 120.484 120.300 0.032 0.000 2.524 108 Y HA 0.477 5.024 4.550 -0.004 0.000 0.344 108 Y C 0.053 175.965 175.900 0.020 0.000 1.012 108 Y CA -1.125 57.014 58.100 0.065 0.000 1.068 108 Y CB 1.826 40.367 38.460 0.136 0.000 1.249 108 Y HN 0.509 nan 8.280 nan 0.000 0.468 109 A N 3.890 126.878 122.820 0.280 0.000 2.294 109 A HA 0.573 4.890 4.320 -0.005 0.000 0.316 109 A C -0.634 177.059 177.584 0.183 0.000 1.359 109 A CA -0.435 51.733 52.037 0.219 0.000 0.956 109 A CB -0.778 18.402 19.000 0.300 0.000 1.155 109 A HN 0.700 nan 8.150 nan 0.000 0.544 110 I N 2.564 123.226 120.570 0.152 0.000 2.312 110 I HA 0.191 4.358 4.170 -0.005 0.000 0.291 110 I C 0.528 176.712 176.117 0.112 0.000 1.031 110 I CA -0.320 61.056 61.300 0.128 0.000 1.293 110 I CB 1.323 39.430 38.000 0.178 0.000 1.403 110 I HN 0.619 nan 8.210 nan 0.000 0.484 111 K N 7.888 128.325 120.400 0.062 0.000 2.285 111 K HA 0.486 4.803 4.320 -0.005 0.000 0.286 111 K C -0.872 175.598 176.600 -0.215 0.000 1.072 111 K CA -0.323 55.954 56.287 -0.016 0.000 0.913 111 K CB 0.580 33.117 32.500 0.062 0.000 1.067 111 K HN 0.546 nan 8.250 nan 0.000 0.479 112 I N 6.163 126.592 120.570 -0.235 0.000 2.362 112 I HA 0.267 4.434 4.170 -0.005 0.000 0.289 112 I C -1.034 174.857 176.117 -0.376 0.000 0.994 112 I CA -1.083 59.955 61.300 -0.437 0.000 1.158 112 I CB 1.181 38.934 38.000 -0.412 0.000 1.315 112 I HN 0.395 nan 8.210 nan 0.000 0.451 113 L N 6.048 126.995 121.223 -0.460 0.000 2.381 113 L HA 0.401 4.738 4.340 -0.005 0.000 0.274 113 L C 0.023 176.755 176.870 -0.230 0.000 0.988 113 L CA -0.364 54.306 54.840 -0.284 0.000 0.824 113 L CB 1.688 43.572 42.059 -0.291 0.000 1.263 113 L HN 0.522 nan 8.230 nan 0.000 0.410 114 E N 2.857 122.989 120.200 -0.114 0.000 2.217 114 E HA 0.083 4.430 4.350 -0.005 0.000 0.279 114 E C 0.411 177.016 176.600 0.008 0.000 1.068 114 E CA -0.097 56.265 56.400 -0.064 0.000 0.882 114 E CB 0.847 30.526 29.700 -0.036 0.000 1.039 114 E HN 0.513 nan 8.360 nan 0.000 0.418 115 K N 3.478 123.870 120.400 -0.013 0.000 2.063 115 K HA -0.211 4.106 4.320 -0.005 0.000 0.208 115 K C 2.105 178.732 176.600 0.046 0.000 1.048 115 K CA 1.284 57.580 56.287 0.014 0.000 0.928 115 K CB 0.009 32.516 32.500 0.011 0.000 0.713 115 K HN 0.422 nan 8.250 nan 0.000 0.442 116 R N 0.162 120.695 120.500 0.055 0.000 2.083 116 R HA -0.212 4.125 4.340 -0.005 0.000 0.237 116 R C 2.237 178.601 176.300 0.106 0.000 1.137 116 R CA 1.874 58.015 56.100 0.068 0.000 0.951 116 R CB -0.286 30.051 30.300 0.061 0.000 0.851 116 R HN 0.270 nan 8.270 nan 0.000 0.434 117 H N 0.077 119.172 119.070 0.042 0.000 2.389 117 H HA -0.000 4.553 4.556 -0.005 0.000 0.299 117 H C 1.858 177.289 175.328 0.170 0.000 1.081 117 H CA 2.021 58.121 56.048 0.086 0.000 1.345 117 H CB -0.047 29.750 29.762 0.059 0.000 1.393 117 H HN 0.216 nan 8.280 nan 0.000 0.520 118 I N -0.323 120.336 120.570 0.148 0.000 2.179 118 I HA -0.267 3.900 4.170 -0.005 0.000 0.242 118 I C 2.106 178.216 176.117 -0.011 0.000 1.088 118 I CA 1.369 62.699 61.300 0.051 0.000 1.357 118 I CB -0.239 37.782 38.000 0.035 0.000 1.051 118 I HN 0.269 nan 8.210 nan 0.000 0.409 119 I N 0.486 121.063 120.570 0.010 0.000 2.202 119 I HA -0.300 3.867 4.170 -0.005 0.000 0.242 119 I C 2.652 178.764 176.117 -0.009 0.000 1.091 119 I CA 1.364 62.666 61.300 0.003 0.000 1.368 119 I CB -0.402 37.608 38.000 0.016 0.000 1.058 119 I HN 0.169 nan 8.210 nan 0.000 0.410 120 K N 0.783 121.175 120.400 -0.014 0.000 2.063 120 K HA -0.196 4.121 4.320 -0.005 0.000 0.208 120 K C 1.354 177.928 176.600 -0.044 0.000 1.048 120 K CA 1.438 57.710 56.287 -0.025 0.000 0.928 120 K CB 0.115 32.603 32.500 -0.020 0.000 0.713 120 K HN 0.189 nan 8.250 nan 0.000 0.442 121 E N 0.925 121.078 120.200 -0.079 0.000 2.444 121 E HA 0.028 4.375 4.350 -0.005 0.000 0.191 121 E C -0.546 176.028 176.600 -0.043 0.000 1.041 121 E CA -0.051 56.328 56.400 -0.035 0.000 0.883 121 E CB 0.019 29.762 29.700 0.072 0.000 1.024 121 E HN 0.290 nan 8.360 nan 0.000 0.470 122 N N 1.682 120.360 118.700 -0.038 0.000 2.714 122 N HA -0.169 4.568 4.740 -0.005 0.000 0.253 122 N C 0.236 175.736 175.510 -0.017 0.000 1.024 122 N CA 0.421 53.462 53.050 -0.016 0.000 0.726 122 N CB -0.476 38.017 38.487 0.010 0.000 0.908 122 N HN 0.158 nan 8.380 nan 0.000 0.542 123 K N -0.070 120.283 120.400 -0.079 0.000 2.373 123 K HA 0.193 4.510 4.320 -0.005 0.000 0.202 123 K C 1.679 178.286 176.600 0.012 0.000 1.025 123 K CA -0.036 56.197 56.287 -0.089 0.000 1.115 123 K CB 0.574 32.787 32.500 -0.478 0.000 0.858 123 K HN 0.074 nan 8.250 nan 0.000 0.525 124 V N 1.939 121.857 119.914 0.006 0.000 2.282 124 V HA -0.204 3.913 4.120 -0.005 0.000 0.249 124 V C -0.855 175.239 176.094 0.000 0.000 1.057 124 V CA 1.938 64.243 62.300 0.010 0.000 1.032 124 V CB -1.295 30.531 31.823 0.005 0.000 0.645 124 V HN 0.162 nan 8.190 nan 0.000 0.447 125 P HA -0.136 nan 4.420 nan 0.000 0.217 125 P C 1.372 178.571 177.300 -0.168 0.000 1.150 125 P CA 1.488 64.513 63.100 -0.125 0.000 0.832 125 P CB -0.105 31.470 31.700 -0.208 0.000 0.787 126 Y N -0.882 119.356 120.300 -0.103 0.000 2.163 126 Y HA -0.151 4.396 4.550 -0.005 0.000 0.288 126 Y C 2.383 178.236 175.900 -0.077 0.000 1.136 126 Y CA 0.965 58.992 58.100 -0.123 0.000 1.147 126 Y CB -1.204 37.139 38.460 -0.194 0.000 0.987 126 Y HN -0.267 nan 8.280 nan 0.000 0.509 127 V N -0.985 118.994 119.914 0.109 0.000 2.427 127 V HA -0.259 3.858 4.120 -0.005 0.000 0.248 127 V C 2.116 178.283 176.094 0.121 0.000 1.051 127 V CA 2.240 64.622 62.300 0.136 0.000 1.048 127 V CB -1.059 30.839 31.823 0.125 0.000 0.666 127 V HN 0.436 nan 8.190 nan 0.000 0.456 128 T N -0.067 114.519 114.554 0.054 0.000 2.708 128 T HA -0.257 4.090 4.350 -0.005 0.000 0.266 128 T C 2.050 176.725 174.700 -0.040 0.000 1.037 128 T CA 1.970 64.075 62.100 0.008 0.000 1.146 128 T CB -0.275 68.585 68.868 -0.013 0.000 0.865 128 T HN 0.400 nan 8.240 nan 0.000 0.435 129 R N 0.959 121.425 120.500 -0.057 0.000 2.081 129 R HA -0.110 4.227 4.340 -0.005 0.000 0.235 129 R C 2.453 178.713 176.300 -0.066 0.000 1.131 129 R CA 1.723 57.774 56.100 -0.081 0.000 0.960 129 R CB -0.181 30.048 30.300 -0.117 0.000 0.856 129 R HN 0.544 nan 8.270 nan 0.000 0.436 130 E N 0.385 120.574 120.200 -0.018 0.000 2.038 130 E HA -0.286 4.061 4.350 -0.005 0.000 0.195 130 E C 2.140 178.668 176.600 -0.120 0.000 1.000 130 E CA 1.439 57.843 56.400 0.006 0.000 0.803 130 E CB -0.114 29.652 29.700 0.110 0.000 0.750 130 E HN 0.278 nan 8.360 nan 0.000 0.448 131 R N 0.171 120.541 120.500 -0.216 0.000 2.081 131 R HA -0.157 4.180 4.340 -0.005 0.000 0.235 131 R C 1.685 177.815 176.300 -0.283 0.000 1.131 131 R CA 1.920 57.759 56.100 -0.434 0.000 0.960 131 R CB -0.112 29.872 30.300 -0.527 0.000 0.856 131 R HN 0.209 nan 8.270 nan 0.000 0.436 132 D N -0.082 120.205 120.400 -0.188 0.000 2.117 132 D HA -0.124 4.513 4.640 -0.005 0.000 0.197 132 D C 1.946 178.140 176.300 -0.178 0.000 0.987 132 D CA 1.064 54.970 54.000 -0.156 0.000 0.829 132 D CB -0.153 40.577 40.800 -0.115 0.000 0.961 132 D HN 0.078 nan 8.370 nan 0.000 0.460 133 V N 0.884 120.685 119.914 -0.188 0.000 2.307 133 V HA -0.221 3.896 4.120 -0.005 0.000 0.245 133 V C 2.501 178.373 176.094 -0.370 0.000 1.045 133 V CA 1.309 63.461 62.300 -0.246 0.000 1.024 133 V CB -0.365 31.341 31.823 -0.194 0.000 0.651 133 V HN 0.225 nan 8.190 nan 0.000 0.449 134 M N -0.652 118.723 119.600 -0.375 0.000 2.213 134 M HA -0.155 4.322 4.480 -0.005 0.000 0.263 134 M C 2.405 178.533 176.300 -0.288 0.000 1.062 134 M CA 1.489 56.555 55.300 -0.391 0.000 1.105 134 M CB -0.484 31.936 32.600 -0.299 0.000 1.385 134 M HN 0.297 nan 8.290 nan 0.000 0.417 135 S N 0.076 115.628 115.700 -0.246 0.000 2.419 135 S HA -0.057 4.410 4.470 -0.005 0.000 0.233 135 S C 1.721 176.227 174.600 -0.157 0.000 1.016 135 S CA 1.027 59.116 58.200 -0.185 0.000 0.974 135 S CB -0.169 62.937 63.200 -0.157 0.000 0.786 135 S HN 0.444 nan 8.310 nan 0.000 0.492 136 R N 0.238 120.632 120.500 -0.177 0.000 2.297 136 R HA 0.211 4.548 4.340 -0.005 0.000 0.197 136 R C -0.211 176.020 176.300 -0.115 0.000 0.943 136 R CA 0.127 56.142 56.100 -0.142 0.000 1.038 136 R CB -0.054 30.152 30.300 -0.157 0.000 0.957 136 R HN 0.327 nan 8.270 nan 0.000 0.484 137 L N 1.790 122.918 121.223 -0.158 0.000 2.278 137 L HA 0.156 4.493 4.340 -0.005 0.000 0.287 137 L C -0.225 176.630 176.870 -0.025 0.000 1.072 137 L CA -0.097 54.691 54.840 -0.085 0.000 0.819 137 L CB 0.777 42.688 42.059 -0.246 0.000 1.176 137 L HN -0.134 nan 8.230 nan 0.000 0.435 138 D N 2.275 122.716 120.400 0.068 0.000 2.735 138 D HA 0.187 4.824 4.640 -0.005 0.000 0.291 138 D C -0.950 175.250 176.300 -0.166 0.000 1.205 138 D CA -0.136 53.843 54.000 -0.035 0.000 0.777 138 D CB 0.272 41.068 40.800 -0.007 0.000 1.234 138 D HN 0.374 nan 8.370 nan 0.000 0.520 139 H N 1.098 119.966 119.070 -0.337 0.000 2.954 139 H HA 0.274 4.827 4.556 -0.005 0.000 0.361 139 H C -2.115 173.022 175.328 -0.319 0.000 1.122 139 H CA -1.472 54.267 56.048 -0.515 0.000 1.217 139 H CB 2.668 31.859 29.762 -0.951 0.000 1.776 139 H HN -0.033 nan 8.280 nan 0.000 0.533 140 P HA -0.104 nan 4.420 nan 0.000 0.219 140 P C 0.914 178.155 177.300 -0.099 0.000 1.146 140 P CA 0.902 63.692 63.100 -0.516 0.000 0.808 140 P CB 0.081 31.112 31.700 -1.114 0.000 0.779 141 F N -1.427 118.576 119.950 0.089 0.000 2.773 141 F HA 0.277 4.800 4.527 -0.006 0.000 0.304 141 F C 0.915 176.490 175.800 -0.374 0.000 1.129 141 F CA -0.618 57.318 58.000 -0.107 0.000 1.378 141 F CB -0.902 37.986 39.000 -0.186 0.000 1.095 141 F HN -0.220 nan 8.300 nan 0.000 0.565 142 F N -1.662 118.449 119.950 0.270 0.000 2.563 142 F HA 0.439 4.963 4.527 -0.004 0.000 0.316 142 F C 0.200 176.102 175.800 0.170 0.000 1.076 142 F CA -1.602 56.541 58.000 0.237 0.000 0.921 142 F CB 1.306 40.426 39.000 0.200 0.000 1.209 142 F HN -0.458 nan 8.300 nan 0.000 0.462 143 V N 3.376 123.545 119.914 0.426 0.000 2.953 143 V HA -0.042 4.075 4.120 -0.005 0.000 0.304 143 V C -0.157 176.030 176.094 0.156 0.000 1.138 143 V CA 0.276 62.751 62.300 0.291 0.000 1.266 143 V CB 0.782 32.806 31.823 0.335 0.000 0.923 143 V HN 0.773 nan 8.190 nan 0.000 0.505 144 K N 5.651 126.104 120.400 0.088 0.000 2.221 144 K HA 0.503 4.820 4.320 -0.005 0.000 0.258 144 K C -0.883 175.636 176.600 -0.135 0.000 0.944 144 K CA -0.795 55.419 56.287 -0.122 0.000 0.823 144 K CB 1.539 33.830 32.500 -0.349 0.000 1.113 144 K HN 0.760 nan 8.250 nan 0.000 0.431 145 L N 5.651 126.752 121.223 -0.204 0.000 2.261 145 L HA 0.225 4.562 4.340 -0.005 0.000 0.289 145 L C -0.420 176.321 176.870 -0.214 0.000 1.059 145 L CA -0.240 54.496 54.840 -0.173 0.000 0.816 145 L CB 0.348 42.284 42.059 -0.205 0.000 1.191 145 L HN 0.865 nan 8.230 nan 0.000 0.431 146 Y N 5.566 125.778 120.300 -0.146 0.000 2.347 146 Y HA 0.160 4.707 4.550 -0.005 0.000 0.294 146 Y C 0.143 176.088 175.900 0.076 0.000 1.117 146 Y CA 0.385 58.470 58.100 -0.024 0.000 1.184 146 Y CB 0.244 38.733 38.460 0.048 0.000 1.047 146 Y HN 0.612 nan 8.280 nan 0.000 0.546 147 F N -2.549 117.509 119.950 0.179 0.000 2.719 147 F HA 0.634 5.158 4.527 -0.005 0.000 0.309 147 F C -0.949 174.957 175.800 0.176 0.000 1.138 147 F CA -1.633 56.466 58.000 0.164 0.000 0.943 147 F CB 0.943 40.062 39.000 0.199 0.000 1.304 147 F HN -0.264 nan 8.300 nan 0.000 0.445 148 T N -0.010 114.817 114.554 0.455 0.000 2.900 148 T HA 0.879 5.226 4.350 -0.005 0.000 0.295 148 T C -1.175 173.838 174.700 0.522 0.000 1.044 148 T CA -0.659 61.682 62.100 0.401 0.000 0.995 148 T CB 2.133 71.167 68.868 0.278 0.000 1.072 148 T HN 1.315 nan 8.240 nan 0.000 0.473 149 F N -0.718 119.472 119.950 0.398 0.000 2.745 149 F HA 0.826 5.350 4.527 -0.005 0.000 0.316 149 F C -1.352 174.662 175.800 0.357 0.000 1.155 149 F CA -1.325 56.850 58.000 0.292 0.000 0.937 149 F CB 1.626 40.739 39.000 0.188 0.000 1.361 149 F HN 0.882 nan 8.300 nan 0.000 0.472 150 Q N 0.252 120.363 119.800 0.518 0.000 2.377 150 Q HA 0.566 4.903 4.340 -0.005 0.000 0.279 150 Q C -2.181 174.057 176.000 0.396 0.000 1.049 150 Q CA -0.915 55.148 55.803 0.434 0.000 0.825 150 Q CB 3.088 31.970 28.738 0.241 0.000 1.401 150 Q HN 0.754 nan 8.270 nan 0.000 0.404 151 D N 0.664 121.302 120.400 0.397 0.000 2.538 151 D HA 0.215 4.852 4.640 -0.005 0.000 0.262 151 D C 0.091 176.493 176.300 0.170 0.000 1.186 151 D CA -0.201 53.954 54.000 0.258 0.000 1.090 151 D CB 0.139 41.099 40.800 0.267 0.000 1.187 151 D HN 0.442 nan 8.370 nan 0.000 0.614 152 D N -0.998 119.478 120.400 0.126 0.000 2.144 152 D HA -0.063 4.574 4.640 -0.005 0.000 0.200 152 D C 1.378 177.718 176.300 0.067 0.000 0.978 152 D CA 1.213 55.264 54.000 0.085 0.000 0.833 152 D CB 0.122 40.962 40.800 0.066 0.000 0.961 152 D HN 0.396 nan 8.370 nan 0.000 0.470 153 E N -0.425 119.814 120.200 0.065 0.000 2.290 153 E HA 0.176 4.523 4.350 -0.005 0.000 0.197 153 E C 0.149 176.738 176.600 -0.017 0.000 0.948 153 E CA 0.454 56.869 56.400 0.024 0.000 0.895 153 E CB 0.673 30.381 29.700 0.014 0.000 0.865 153 E HN 0.040 nan 8.360 nan 0.000 0.486 154 K N 0.274 120.658 120.400 -0.027 0.000 2.426 154 K HA 0.508 4.825 4.320 -0.005 0.000 0.251 154 K C -0.999 175.459 176.600 -0.236 0.000 0.941 154 K CA -0.531 55.628 56.287 -0.213 0.000 0.808 154 K CB 2.287 34.524 32.500 -0.437 0.000 1.265 154 K HN -0.129 nan 8.250 nan 0.000 0.432 155 L N 2.522 123.517 121.223 -0.380 0.000 2.325 155 L HA 0.471 4.808 4.340 -0.005 0.000 0.279 155 L C -0.998 175.440 176.870 -0.720 0.000 1.054 155 L CA -0.807 53.810 54.840 -0.372 0.000 0.804 155 L CB 0.490 42.327 42.059 -0.370 0.000 1.200 155 L HN 0.517 nan 8.230 nan 0.000 0.436 156 Y N 1.909 121.919 120.300 -0.484 0.000 2.331 156 Y HA 0.491 5.038 4.550 -0.005 0.000 0.334 156 Y C -0.640 175.075 175.900 -0.309 0.000 0.960 156 Y CA -0.660 57.087 58.100 -0.588 0.000 1.130 156 Y CB 1.507 39.286 38.460 -1.136 0.000 1.164 156 Y HN 0.238 nan 8.280 nan 0.000 0.458 157 F N 1.604 121.472 119.950 -0.137 0.000 2.426 157 F HA 0.522 5.046 4.527 -0.005 0.000 0.348 157 F C 0.712 176.364 175.800 -0.246 0.000 1.124 157 F CA -2.085 55.825 58.000 -0.151 0.000 1.008 157 F CB 1.585 40.535 39.000 -0.083 0.000 1.139 157 F HN 0.606 nan 8.300 nan 0.000 0.452 158 G N 5.347 113.905 108.800 -0.405 0.000 2.391 158 G HA2 0.528 4.485 3.960 -0.005 0.000 0.305 158 G HA3 0.528 4.485 3.960 -0.005 0.000 0.305 158 G C -0.521 174.150 174.900 -0.381 0.000 1.072 158 G CA -0.338 44.176 45.100 -0.976 0.000 1.016 158 G HN 0.526 nan 8.290 nan 0.000 0.418 159 L N 1.779 123.015 121.223 0.021 0.000 2.332 159 L HA 0.502 4.839 4.340 -0.005 0.000 0.269 159 L C 0.850 177.985 176.870 0.442 0.000 1.016 159 L CA -1.098 53.890 54.840 0.247 0.000 0.809 159 L CB 1.869 44.060 42.059 0.220 0.000 1.280 159 L HN 0.536 nan 8.230 nan 0.000 0.447 160 S N -0.325 115.680 115.700 0.509 0.000 2.562 160 S HA 0.130 4.597 4.470 -0.005 0.000 0.281 160 S C -0.694 174.118 174.600 0.354 0.000 1.333 160 S CA -0.388 58.096 58.200 0.473 0.000 1.052 160 S CB 0.307 63.784 63.200 0.463 0.000 0.884 160 S HN 0.412 nan 8.310 nan 0.000 0.506 161 Y N 2.115 122.497 120.300 0.136 0.000 2.327 161 Y HA 0.495 5.042 4.550 -0.005 0.000 0.336 161 Y C -0.084 175.882 175.900 0.110 0.000 1.035 161 Y CA -1.540 56.625 58.100 0.108 0.000 1.165 161 Y CB 0.406 38.898 38.460 0.053 0.000 1.181 161 Y HN 0.904 nan 8.280 nan 0.000 0.494 162 A N 7.571 130.240 122.820 -0.251 0.000 2.444 162 A HA 0.276 4.593 4.320 -0.005 0.000 0.332 162 A C 1.282 178.531 177.584 -0.558 0.000 1.430 162 A CA -0.642 51.231 52.037 -0.273 0.000 0.975 162 A CB 0.023 19.003 19.000 -0.034 0.000 1.147 162 A HN 1.028 nan 8.150 nan 0.000 0.524 163 K N 1.919 121.927 120.400 -0.653 0.000 2.074 163 K HA -0.163 4.154 4.320 -0.005 0.000 0.209 163 K C 0.809 177.304 176.600 -0.174 0.000 1.048 163 K CA 1.742 57.696 56.287 -0.555 0.000 0.926 163 K CB 0.039 32.400 32.500 -0.231 0.000 0.713 163 K HN 0.714 nan 8.250 nan 0.000 0.444 164 N N 0.109 118.775 118.700 -0.056 0.000 2.398 164 N HA 0.029 4.766 4.740 -0.005 0.000 0.188 164 N C 0.623 176.231 175.510 0.164 0.000 1.122 164 N CA 0.851 53.963 53.050 0.103 0.000 0.866 164 N CB 0.790 39.372 38.487 0.160 0.000 0.970 164 N HN 0.414 nan 8.380 nan 0.000 0.462 165 G N 1.307 110.150 108.800 0.071 0.000 2.562 165 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.250 165 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.250 165 G C -0.618 174.357 174.900 0.124 0.000 1.269 165 G CA -0.460 44.695 45.100 0.092 0.000 0.919 165 G HN 0.355 nan 8.290 nan 0.000 0.574 166 E N -0.078 120.188 120.200 0.110 0.000 2.366 166 E HA 0.365 4.712 4.350 -0.005 0.000 0.266 166 E C 1.446 178.144 176.600 0.164 0.000 1.051 166 E CA -0.306 56.155 56.400 0.102 0.000 0.884 166 E CB 1.360 31.101 29.700 0.069 0.000 1.006 166 E HN 0.552 nan 8.360 nan 0.000 0.417 167 L N 3.945 125.235 121.223 0.112 0.000 2.079 167 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 167 L C 1.830 178.782 176.870 0.137 0.000 1.081 167 L CA 1.460 56.370 54.840 0.116 0.000 0.752 167 L CB -0.451 41.596 42.059 -0.020 0.000 0.896 167 L HN 0.669 nan 8.230 nan 0.000 0.433 168 L N 0.096 121.362 121.223 0.071 0.000 2.043 168 L HA -0.279 4.058 4.340 -0.005 0.000 0.212 168 L C 2.605 179.514 176.870 0.065 0.000 1.075 168 L CA 2.278 57.152 54.840 0.057 0.000 0.752 168 L CB -0.866 41.219 42.059 0.043 0.000 0.891 168 L HN 0.440 nan 8.230 nan 0.000 0.432 169 K N -1.586 118.838 120.400 0.042 0.000 2.044 169 K HA -0.266 4.051 4.320 -0.005 0.000 0.210 169 K C 2.142 178.687 176.600 -0.093 0.000 1.049 169 K CA 2.304 58.553 56.287 -0.064 0.000 0.927 169 K CB -0.452 31.948 32.500 -0.167 0.000 0.713 169 K HN 0.431 nan 8.250 nan 0.000 0.443 170 Y N 0.670 121.006 120.300 0.060 0.000 2.314 170 Y HA -0.079 4.467 4.550 -0.006 0.000 0.293 170 Y C 2.029 178.056 175.900 0.211 0.000 1.129 170 Y CA 0.962 59.121 58.100 0.098 0.000 1.201 170 Y CB -0.023 38.486 38.460 0.082 0.000 0.999 170 Y HN 0.041 nan 8.280 nan 0.000 0.541 171 I N -0.279 120.491 120.570 0.333 0.000 2.252 171 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 171 I C 2.176 178.386 176.117 0.155 0.000 1.102 171 I CA 1.410 62.857 61.300 0.246 0.000 1.385 171 I CB -0.376 37.650 38.000 0.043 0.000 1.064 171 I HN 0.117 nan 8.210 nan 0.000 0.414 172 R N 0.729 121.286 120.500 0.094 0.000 2.115 172 R HA -0.131 4.206 4.340 -0.005 0.000 0.226 172 R C 2.275 178.599 176.300 0.041 0.000 1.100 172 R CA 0.932 57.064 56.100 0.053 0.000 0.980 172 R CB -0.186 30.131 30.300 0.028 0.000 0.875 172 R HN 0.309 nan 8.270 nan 0.000 0.445 173 K N 1.690 122.110 120.400 0.033 0.000 2.031 173 K HA -0.085 4.232 4.320 -0.005 0.000 0.205 173 K C 1.862 178.486 176.600 0.041 0.000 1.049 173 K CA 1.362 57.653 56.287 0.007 0.000 0.939 173 K CB 0.044 32.510 32.500 -0.058 0.000 0.717 173 K HN 0.271 nan 8.250 nan 0.000 0.438 174 I N -3.496 117.128 120.570 0.089 0.000 3.883 174 I HA 0.382 4.549 4.170 -0.005 0.000 0.326 174 I C 1.054 177.230 176.117 0.098 0.000 1.283 174 I CA 0.396 61.744 61.300 0.080 0.000 1.161 174 I CB 0.639 38.672 38.000 0.055 0.000 1.012 174 I HN 0.405 nan 8.210 nan 0.000 0.421 175 G N 2.230 111.094 108.800 0.106 0.000 3.909 175 G HA2 -0.321 3.635 3.960 -0.005 0.000 0.218 175 G HA3 -0.321 3.635 3.960 -0.005 0.000 0.218 175 G C 0.329 175.295 174.900 0.110 0.000 1.404 175 G CA 0.329 45.480 45.100 0.086 0.000 0.905 175 G HN 1.094 nan 8.290 nan 0.000 0.589 176 S N -0.429 115.367 115.700 0.161 0.000 2.542 176 S HA 0.657 5.124 4.470 -0.005 0.000 0.276 176 S C -0.756 174.053 174.600 0.347 0.000 1.148 176 S CA -0.847 57.469 58.200 0.194 0.000 0.886 176 S CB 1.578 64.804 63.200 0.044 0.000 1.109 176 S HN 0.928 nan 8.310 nan 0.000 0.458 177 F N 3.180 123.163 119.950 0.055 0.000 2.459 177 F HA 0.351 4.876 4.527 -0.003 0.000 0.346 177 F C 1.324 177.227 175.800 0.173 0.000 1.128 177 F CA -0.833 57.228 58.000 0.101 0.000 1.268 177 F CB 0.342 39.415 39.000 0.122 0.000 1.161 177 F HN 0.835 nan 8.300 nan 0.000 0.583 178 D N 0.510 121.078 120.400 0.280 0.000 2.380 178 D HA 0.010 4.647 4.640 -0.005 0.000 0.254 178 D C 0.935 177.313 176.300 0.129 0.000 1.288 178 D CA -0.273 53.880 54.000 0.254 0.000 1.008 178 D CB 0.165 41.020 40.800 0.091 0.000 1.099 178 D HN 0.675 nan 8.370 nan 0.000 0.537 179 E N -1.185 118.832 120.200 -0.304 0.000 2.072 179 E HA -0.153 4.194 4.350 -0.005 0.000 0.191 179 E C 1.691 178.150 176.600 -0.234 0.000 0.985 179 E CA 1.308 57.291 56.400 -0.695 0.000 0.801 179 E CB -0.037 29.026 29.700 -1.062 0.000 0.750 179 E HN 0.568 nan 8.360 nan 0.000 0.452 180 T N 0.048 114.506 114.554 -0.161 0.000 2.684 180 T HA -0.193 4.154 4.350 -0.005 0.000 0.267 180 T C 2.017 176.717 174.700 -0.001 0.000 1.036 180 T CA 1.355 63.391 62.100 -0.106 0.000 1.148 180 T CB -0.457 68.344 68.868 -0.113 0.000 0.863 180 T HN 0.330 nan 8.240 nan 0.000 0.436 181 C N 1.465 120.806 119.300 0.068 0.000 2.457 181 C HA -0.023 4.434 4.460 -0.005 0.000 0.278 181 C C 3.097 178.399 174.990 0.521 0.000 1.309 181 C CA 0.798 59.956 59.018 0.233 0.000 1.735 181 C CB -1.380 26.396 27.740 0.060 0.000 1.992 181 C HN 0.603 nan 8.230 nan 0.000 0.493 182 T N 0.656 115.489 114.554 0.464 0.000 2.708 182 T HA -0.216 4.131 4.350 -0.005 0.000 0.266 182 T C 1.975 176.951 174.700 0.459 0.000 1.037 182 T CA 1.620 64.017 62.100 0.495 0.000 1.146 182 T CB -0.310 68.845 68.868 0.478 0.000 0.865 182 T HN 0.588 nan 8.240 nan 0.000 0.435 183 R N -0.019 120.642 120.500 0.268 0.000 2.080 183 R HA -0.114 4.223 4.340 -0.005 0.000 0.236 183 R C 2.247 178.606 176.300 0.099 0.000 1.137 183 R CA 1.645 57.754 56.100 0.015 0.000 0.943 183 R CB -0.581 29.463 30.300 -0.428 0.000 0.846 183 R HN 0.399 nan 8.270 nan 0.000 0.431 184 F N 0.140 120.037 119.950 -0.089 0.000 2.102 184 F HA -0.208 4.317 4.527 -0.003 0.000 0.298 184 F C 1.548 177.193 175.800 -0.258 0.000 1.105 184 F CA 1.600 59.452 58.000 -0.247 0.000 1.239 184 F CB -0.325 38.444 39.000 -0.385 0.000 0.991 184 F HN 0.046 nan 8.300 nan 0.000 0.474 185 Y N 0.160 120.558 120.300 0.164 0.000 2.314 185 Y HA -0.127 4.419 4.550 -0.006 0.000 0.293 185 Y C 2.634 178.520 175.900 -0.023 0.000 1.129 185 Y CA 1.652 59.779 58.100 0.044 0.000 1.201 185 Y CB -1.197 37.398 38.460 0.223 0.000 0.999 185 Y HN -0.007 nan 8.280 nan 0.000 0.541 186 T N -0.157 114.544 114.554 0.246 0.000 2.708 186 T HA -0.230 4.117 4.350 -0.005 0.000 0.266 186 T C 2.270 177.068 174.700 0.163 0.000 1.037 186 T CA 1.383 63.654 62.100 0.284 0.000 1.146 186 T CB -0.641 68.556 68.868 0.550 0.000 0.865 186 T HN 0.424 nan 8.240 nan 0.000 0.435 187 A N 1.710 124.524 122.820 -0.010 0.000 1.908 187 A HA -0.174 4.143 4.320 -0.005 0.000 0.218 187 A C 2.241 179.695 177.584 -0.217 0.000 1.181 187 A CA 1.616 53.455 52.037 -0.330 0.000 0.627 187 A CB -0.529 17.992 19.000 -0.797 0.000 0.818 187 A HN 0.555 nan 8.150 nan 0.000 0.445 188 E N -0.398 119.545 120.200 -0.428 0.000 2.077 188 E HA -0.165 4.181 4.350 -0.005 0.000 0.193 188 E C 1.944 178.306 176.600 -0.396 0.000 0.989 188 E CA 1.338 57.362 56.400 -0.626 0.000 0.800 188 E CB -0.323 28.764 29.700 -1.022 0.000 0.746 188 E HN 0.741 nan 8.360 nan 0.000 0.452 189 I N 0.768 121.216 120.570 -0.203 0.000 2.252 189 I HA -0.235 3.932 4.170 -0.005 0.000 0.245 189 I C 2.438 178.564 176.117 0.015 0.000 1.102 189 I CA 0.700 61.942 61.300 -0.097 0.000 1.385 189 I CB -0.263 37.724 38.000 -0.021 0.000 1.064 189 I HN -0.050 nan 8.210 nan 0.000 0.414 190 V N 0.379 120.356 119.914 0.104 0.000 2.295 190 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 190 V C 2.548 178.713 176.094 0.118 0.000 1.049 190 V CA 2.282 64.693 62.300 0.184 0.000 1.024 190 V CB -0.635 31.307 31.823 0.199 0.000 0.648 190 V HN 0.396 nan 8.190 nan 0.000 0.447 191 S N 0.410 116.226 115.700 0.193 0.000 2.368 191 S HA -0.182 4.285 4.470 -0.005 0.000 0.225 191 S C 2.232 176.888 174.600 0.094 0.000 1.030 191 S CA 1.407 59.723 58.200 0.194 0.000 0.999 191 S CB -0.571 62.885 63.200 0.426 0.000 0.844 191 S HN 0.653 nan 8.310 nan 0.000 0.459 192 A N 1.715 124.594 122.820 0.098 0.000 1.883 192 A HA -0.032 4.285 4.320 -0.005 0.000 0.217 192 A C 2.155 179.847 177.584 0.180 0.000 1.186 192 A CA 1.269 53.301 52.037 -0.008 0.000 0.624 192 A CB -0.828 17.970 19.000 -0.337 0.000 0.822 192 A HN 0.447 nan 8.150 nan 0.000 0.444 193 L N -0.899 120.347 121.223 0.037 0.000 2.083 193 L HA -0.197 4.140 4.340 -0.005 0.000 0.209 193 L C 2.676 179.302 176.870 -0.406 0.000 1.083 193 L CA 1.723 56.489 54.840 -0.124 0.000 0.752 193 L CB -0.511 41.514 42.059 -0.056 0.000 0.899 193 L HN 0.620 nan 8.230 nan 0.000 0.433 194 E N -0.128 119.697 120.200 -0.624 0.000 2.058 194 E HA -0.304 4.043 4.350 -0.005 0.000 0.194 194 E C 2.209 178.571 176.600 -0.397 0.000 0.997 194 E CA 1.630 57.395 56.400 -1.057 0.000 0.801 194 E CB -0.222 28.918 29.700 -0.933 0.000 0.746 194 E HN 0.447 nan 8.360 nan 0.000 0.450 195 Y N 1.190 121.321 120.300 -0.282 0.000 2.097 195 Y HA -0.255 4.292 4.550 -0.005 0.000 0.282 195 Y C 2.149 177.965 175.900 -0.140 0.000 1.152 195 Y CA 1.699 59.694 58.100 -0.174 0.000 1.136 195 Y CB -0.386 37.926 38.460 -0.246 0.000 0.975 195 Y HN 0.096 nan 8.280 nan 0.000 0.498 196 L N -0.085 121.083 121.223 -0.093 0.000 1.994 196 L HA -0.293 4.043 4.340 -0.005 0.000 0.208 196 L C 2.240 179.055 176.870 -0.092 0.000 1.071 196 L CA 2.496 57.218 54.840 -0.197 0.000 0.745 196 L CB -0.949 41.106 42.059 -0.006 0.000 0.892 196 L HN 0.477 nan 8.230 nan 0.000 0.431 197 H N -1.522 117.519 119.070 -0.049 0.000 2.457 197 H HA -0.087 4.466 4.556 -0.005 0.000 0.294 197 H C 2.047 177.336 175.328 -0.065 0.000 1.064 197 H CA 0.485 56.535 56.048 0.003 0.000 1.330 197 H CB -0.021 29.836 29.762 0.158 0.000 1.395 197 H HN 0.479 nan 8.280 nan 0.000 0.541 198 G N 0.885 109.660 108.800 -0.042 0.000 2.470 198 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.220 198 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.220 198 G C 1.364 176.169 174.900 -0.157 0.000 1.121 198 G CA 0.330 45.368 45.100 -0.103 0.000 0.766 198 G HN 0.333 nan 8.290 nan 0.000 0.553 199 K N -0.045 120.214 120.400 -0.235 0.000 2.404 199 K HA 0.238 4.555 4.320 -0.005 0.000 0.194 199 K C 1.346 177.869 176.600 -0.128 0.000 1.023 199 K CA 0.321 56.469 56.287 -0.231 0.000 1.094 199 K CB 0.451 32.732 32.500 -0.366 0.000 0.841 199 K HN 0.261 nan 8.250 nan 0.000 0.523 200 G N 2.314 111.074 108.800 -0.066 0.000 2.225 200 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.264 200 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.264 200 G C -0.120 174.769 174.900 -0.018 0.000 1.060 200 G CA -0.034 45.047 45.100 -0.033 0.000 0.833 200 G HN 0.256 nan 8.290 nan 0.000 0.498 201 I N 0.093 120.674 120.570 0.019 0.000 2.433 201 I HA 0.556 4.723 4.170 -0.005 0.000 0.292 201 I C 0.414 176.646 176.117 0.192 0.000 1.001 201 I CA -1.219 60.113 61.300 0.054 0.000 1.119 201 I CB 1.741 39.738 38.000 -0.005 0.000 1.289 201 I HN 0.001 nan 8.210 nan 0.000 0.438 202 I N 4.551 125.218 120.570 0.161 0.000 2.377 202 I HA 0.236 4.403 4.170 -0.005 0.000 0.293 202 I C 1.169 177.426 176.117 0.233 0.000 0.987 202 I CA -0.580 60.856 61.300 0.227 0.000 1.185 202 I CB 1.513 39.586 38.000 0.122 0.000 1.341 202 I HN 0.680 nan 8.210 nan 0.000 0.455 203 H N 6.530 125.722 119.070 0.203 0.000 2.307 203 H HA 0.029 4.582 4.556 -0.005 0.000 0.303 203 H C 0.975 176.347 175.328 0.073 0.000 1.073 203 H CA 1.866 57.964 56.048 0.082 0.000 1.338 203 H CB 0.443 30.223 29.762 0.030 0.000 1.389 203 H HN 0.625 nan 8.280 nan 0.000 0.503 204 R N -0.760 119.930 120.500 0.317 0.000 3.785 204 R HA -0.168 4.169 4.340 -0.005 0.000 0.476 204 R C -0.500 176.064 176.300 0.440 0.000 0.905 204 R CA 1.189 57.482 56.100 0.322 0.000 1.412 204 R CB -1.483 28.982 30.300 0.276 0.000 2.077 204 R HN 0.339 nan 8.270 nan 0.000 0.504 205 D N 0.316 121.021 120.400 0.508 0.000 3.078 205 D HA 0.169 4.806 4.640 -0.005 0.000 0.363 205 D C -1.148 175.319 176.300 0.278 0.000 1.391 205 D CA -0.377 53.880 54.000 0.428 0.000 0.754 205 D CB 0.345 41.383 40.800 0.398 0.000 1.238 205 D HN 0.012 nan 8.370 nan 0.000 0.500 206 L N 2.233 123.519 121.223 0.104 0.000 2.360 206 L HA 0.380 4.717 4.340 -0.005 0.000 0.276 206 L C -0.120 176.578 176.870 -0.286 0.000 1.121 206 L CA 0.664 55.369 54.840 -0.225 0.000 0.845 206 L CB 0.010 41.967 42.059 -0.170 0.000 1.143 206 L HN 0.189 nan 8.230 nan 0.000 0.452 207 K N 2.962 123.139 120.400 -0.371 0.000 2.625 207 K HA 0.438 4.755 4.320 -0.005 0.000 0.284 207 K C -2.789 173.618 176.600 -0.322 0.000 0.984 207 K CA -1.532 54.397 56.287 -0.597 0.000 0.865 207 K CB 0.762 32.859 32.500 -0.671 0.000 1.468 207 K HN 0.021 nan 8.250 nan 0.000 0.407 208 P HA -0.279 nan 4.420 nan 0.000 0.217 208 P C 0.830 178.093 177.300 -0.060 0.000 1.148 208 P CA 1.767 64.793 63.100 -0.123 0.000 0.828 208 P CB 0.116 31.775 31.700 -0.069 0.000 0.783 209 E N -1.268 118.904 120.200 -0.047 0.000 2.358 209 E HA -0.113 4.234 4.350 -0.005 0.000 0.195 209 E C 1.350 177.958 176.600 0.013 0.000 1.010 209 E CA 0.807 57.211 56.400 0.006 0.000 0.856 209 E CB -0.679 29.040 29.700 0.032 0.000 0.795 209 E HN 0.116 nan 8.360 nan 0.000 0.504 210 N N 0.356 119.041 118.700 -0.025 0.000 2.353 210 N HA 0.162 4.899 4.740 -0.005 0.000 0.185 210 N C -0.288 175.208 175.510 -0.023 0.000 1.098 210 N CA 0.334 53.380 53.050 -0.006 0.000 0.872 210 N CB 0.454 38.927 38.487 -0.023 0.000 0.970 210 N HN 0.251 nan 8.380 nan 0.000 0.467 211 I N 1.977 122.517 120.570 -0.050 0.000 2.307 211 I HA 0.198 4.365 4.170 -0.005 0.000 0.287 211 I C 0.010 176.128 176.117 0.002 0.000 1.054 211 I CA -0.325 60.948 61.300 -0.046 0.000 1.218 211 I CB 0.666 38.612 38.000 -0.089 0.000 1.398 211 I HN -0.239 nan 8.210 nan 0.000 0.475 212 L N 6.373 127.617 121.223 0.036 0.000 2.448 212 L HA 0.598 4.935 4.340 -0.005 0.000 0.258 212 L C -0.433 176.469 176.870 0.053 0.000 1.104 212 L CA -0.933 53.943 54.840 0.060 0.000 0.800 212 L CB 0.892 43.000 42.059 0.082 0.000 1.241 212 L HN 0.408 nan 8.230 nan 0.000 0.472 213 L N 1.206 122.462 121.223 0.056 0.000 2.409 213 L HA 0.363 4.700 4.340 -0.005 0.000 0.272 213 L C -0.406 176.487 176.870 0.039 0.000 0.980 213 L CA -0.766 54.102 54.840 0.045 0.000 0.826 213 L CB 1.789 43.831 42.059 -0.029 0.000 1.268 213 L HN 0.654 nan 8.230 nan 0.000 0.407 214 N N 1.288 120.031 118.700 0.073 0.000 2.327 214 N HA -0.007 4.730 4.740 -0.005 0.000 0.257 214 N C 0.691 176.221 175.510 0.033 0.000 1.281 214 N CA -0.379 52.698 53.050 0.045 0.000 0.942 214 N CB 0.480 39.031 38.487 0.107 0.000 1.199 214 N HN 0.692 nan 8.380 nan 0.000 0.532 215 E N -1.047 119.163 120.200 0.016 0.000 2.171 215 E HA -0.227 4.120 4.350 -0.005 0.000 0.197 215 E C 0.032 176.661 176.600 0.048 0.000 0.997 215 E CA 1.410 57.825 56.400 0.025 0.000 0.810 215 E CB -0.045 29.671 29.700 0.027 0.000 0.738 215 E HN 0.514 nan 8.360 nan 0.000 0.467 216 D N -0.514 119.943 120.400 0.095 0.000 2.340 216 D HA -0.019 4.618 4.640 -0.005 0.000 0.220 216 D C 0.394 176.732 176.300 0.064 0.000 1.039 216 D CA 0.233 54.308 54.000 0.124 0.000 0.866 216 D CB 0.468 41.418 40.800 0.251 0.000 0.913 216 D HN 0.178 nan 8.370 nan 0.000 0.523 217 M N 0.208 119.833 119.600 0.042 0.000 2.872 217 M HA -0.211 4.266 4.480 -0.005 0.000 0.200 217 M C -0.418 175.909 176.300 0.045 0.000 0.582 217 M CA 0.817 56.110 55.300 -0.012 0.000 0.706 217 M CB -2.401 30.145 32.600 -0.091 0.000 2.560 217 M HN 0.231 nan 8.290 nan 0.000 0.476 218 H N 0.544 119.743 119.070 0.215 0.000 2.482 218 H HA 0.607 5.160 4.556 -0.005 0.000 0.344 218 H C 0.731 176.181 175.328 0.203 0.000 1.151 218 H CA -0.394 55.822 56.048 0.279 0.000 1.300 218 H CB 1.067 31.046 29.762 0.362 0.000 1.494 218 H HN 0.538 nan 8.280 nan 0.000 0.542 219 I N -0.199 120.500 120.570 0.215 0.000 2.779 219 I HA 0.176 4.343 4.170 -0.005 0.000 0.285 219 I C -0.376 175.817 176.117 0.128 0.000 1.134 219 I CA -0.117 61.224 61.300 0.068 0.000 1.398 219 I CB 0.536 38.458 38.000 -0.130 0.000 1.404 219 I HN 0.354 nan 8.210 nan 0.000 0.587 220 Q N 6.178 126.029 119.800 0.085 0.000 2.337 220 Q HA 0.504 4.841 4.340 -0.005 0.000 0.260 220 Q C -1.201 174.855 176.000 0.093 0.000 0.982 220 Q CA -0.503 55.369 55.803 0.115 0.000 0.734 220 Q CB 2.426 31.257 28.738 0.155 0.000 1.272 220 Q HN 0.681 nan 8.270 nan 0.000 0.461 221 I N 1.598 122.200 120.570 0.053 0.000 2.416 221 I HA 0.211 4.378 4.170 -0.005 0.000 0.288 221 I C 0.659 177.022 176.117 0.411 0.000 1.051 221 I CA 0.378 61.753 61.300 0.125 0.000 1.375 221 I CB 1.326 39.326 38.000 -0.000 0.000 1.407 221 I HN 0.472 nan 8.210 nan 0.000 0.516 222 T N 2.986 117.713 114.554 0.288 0.000 2.676 222 T HA 0.262 4.609 4.350 -0.005 0.000 0.269 222 T C -0.927 173.893 174.700 0.200 0.000 0.952 222 T CA -0.249 62.069 62.100 0.363 0.000 1.040 222 T CB 1.004 70.040 68.868 0.280 0.000 1.352 222 T HN 0.717 nan 8.240 nan 0.000 0.554 223 D N -0.054 120.475 120.400 0.214 0.000 3.620 223 D HA -0.156 4.481 4.640 -0.005 0.000 0.237 223 D C -0.567 175.611 176.300 -0.203 0.000 1.111 223 D CA 0.515 54.568 54.000 0.089 0.000 1.070 223 D CB -1.378 39.479 40.800 0.095 0.000 0.891 223 D HN 0.431 nan 8.370 nan 0.000 0.412 224 F N -0.002 119.935 119.950 -0.020 0.000 2.684 224 F HA 0.370 4.894 4.527 -0.005 0.000 0.298 224 F C 2.213 177.938 175.800 -0.127 0.000 1.120 224 F CA 0.105 58.014 58.000 -0.151 0.000 1.332 224 F CB 0.780 39.730 39.000 -0.084 0.000 0.986 224 F HN 0.355 nan 8.300 nan 0.000 0.524 225 G N -0.326 108.478 108.800 0.007 0.000 2.598 225 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.215 225 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.215 225 G C 1.228 176.077 174.900 -0.084 0.000 1.131 225 G CA 1.290 46.393 45.100 0.005 0.000 0.785 225 G HN 0.370 nan 8.290 nan 0.000 0.539 226 T N -2.908 111.500 114.554 -0.243 0.000 3.231 226 T HA 0.666 5.013 4.350 -0.005 0.000 0.292 226 T C 0.750 175.257 174.700 -0.321 0.000 1.001 226 T CA 0.228 62.055 62.100 -0.456 0.000 0.920 226 T CB 0.691 68.829 68.868 -1.217 0.000 1.140 226 T HN 0.314 nan 8.240 nan 0.000 0.525 227 A N 1.442 124.153 122.820 -0.181 0.000 2.425 227 A HA 0.665 4.982 4.320 -0.005 0.000 0.242 227 A C 0.181 177.737 177.584 -0.047 0.000 1.077 227 A CA -0.365 51.624 52.037 -0.080 0.000 0.781 227 A CB 0.391 19.438 19.000 0.079 0.000 1.020 227 A HN 0.398 nan 8.150 nan 0.000 0.494 228 K N 0.887 121.284 120.400 -0.004 0.000 2.345 228 K HA 0.552 4.869 4.320 -0.005 0.000 0.255 228 K C -1.521 175.072 176.600 -0.012 0.000 0.934 228 K CA -0.313 55.963 56.287 -0.018 0.000 0.801 228 K CB 1.685 34.188 32.500 0.004 0.000 1.137 228 K HN 0.369 nan 8.250 nan 0.000 0.424 229 V N 6.141 126.031 119.914 -0.040 0.000 2.350 229 V HA 0.370 4.487 4.120 -0.005 0.000 0.276 229 V C -0.159 175.909 176.094 -0.043 0.000 1.028 229 V CA -0.817 61.456 62.300 -0.044 0.000 0.860 229 V CB 0.882 32.667 31.823 -0.064 0.000 0.990 229 V HN 0.664 nan 8.190 nan 0.000 0.453 230 L N 3.919 125.120 121.223 -0.036 0.000 2.326 230 L HA 0.392 4.729 4.340 -0.005 0.000 0.278 230 L C 0.964 177.810 176.870 -0.040 0.000 1.092 230 L CA 0.414 55.233 54.840 -0.036 0.000 0.810 230 L CB 1.452 43.491 42.059 -0.033 0.000 1.153 230 L HN 0.728 nan 8.230 nan 0.000 0.439 243 V N 2.244 121.774 119.914 -0.639 0.000 3.478 243 V HA 0.105 4.222 4.120 -0.005 0.000 0.490 243 V C 0.905 176.173 176.094 -1.377 0.000 0.682 243 V CA 0.530 62.380 62.300 -0.750 0.000 2.029 243 V CB -1.689 29.883 31.823 -0.419 0.000 2.466 243 V HN 1.081 nan 8.190 nan 0.000 0.504 244 G N 4.590 112.917 108.800 -0.789 0.000 2.913 244 G HA2 0.408 4.365 3.960 -0.005 0.000 0.145 244 G HA3 0.408 4.365 3.960 -0.005 0.000 0.145 244 G C 0.269 175.140 174.900 -0.048 0.000 1.801 244 G CA 0.541 45.448 45.100 -0.321 0.000 1.033 244 G HN 0.909 nan 8.290 nan 0.000 0.495 245 T N 0.764 115.417 114.554 0.165 0.000 2.767 245 T HA 0.482 4.829 4.350 -0.005 0.000 0.288 245 T C 1.457 176.300 174.700 0.237 0.000 0.963 245 T CA 0.213 62.445 62.100 0.220 0.000 1.019 245 T CB 1.520 70.578 68.868 0.316 0.000 0.923 245 T HN 0.621 nan 8.240 nan 0.000 0.468 246 A N 3.315 126.239 122.820 0.175 0.000 1.896 246 A HA -0.240 4.077 4.320 -0.005 0.000 0.220 246 A C 2.137 179.783 177.584 0.104 0.000 1.206 246 A CA 1.810 53.951 52.037 0.174 0.000 0.647 246 A CB -0.696 18.236 19.000 -0.113 0.000 0.828 246 A HN 0.761 nan 8.150 nan 0.000 0.455 247 Q N -1.888 117.887 119.800 -0.042 0.000 2.364 247 Q HA -0.098 4.239 4.340 -0.005 0.000 0.209 247 Q C 0.834 176.603 176.000 -0.385 0.000 0.977 247 Q CA 1.500 57.133 55.803 -0.283 0.000 0.885 247 Q CB -0.305 28.111 28.738 -0.536 0.000 0.941 247 Q HN 0.912 nan 8.270 nan 0.000 0.464 248 Y N -2.009 118.413 120.300 0.203 0.000 2.500 248 Y HA 0.284 4.831 4.550 -0.005 0.000 0.246 248 Y C 0.170 176.247 175.900 0.295 0.000 1.146 248 Y CA -0.686 57.571 58.100 0.262 0.000 1.230 248 Y CB 0.840 39.412 38.460 0.188 0.000 1.214 248 Y HN -0.240 nan 8.280 nan 0.000 0.526 249 V N 2.441 122.511 119.914 0.260 0.000 2.585 249 V HA 0.024 4.141 4.120 -0.005 0.000 0.296 249 V C 0.634 176.578 176.094 -0.251 0.000 1.035 249 V CA -0.364 61.960 62.300 0.039 0.000 1.084 249 V CB 0.697 32.510 31.823 -0.017 0.000 0.953 249 V HN 0.425 nan 8.190 nan 0.000 0.483 250 S N 5.854 121.262 115.700 -0.488 0.000 2.601 250 S HA 0.355 4.822 4.470 -0.005 0.000 0.271 250 S C -1.799 172.279 174.600 -0.869 0.000 1.305 250 S CA -1.217 56.308 58.200 -1.126 0.000 1.022 250 S CB 1.291 64.096 63.200 -0.659 0.000 0.940 250 S HN 0.535 nan 8.310 nan 0.000 0.525 251 P HA -0.161 nan 4.420 nan 0.000 0.216 251 P C 1.648 178.697 177.300 -0.418 0.000 1.150 251 P CA 1.248 63.967 63.100 -0.637 0.000 0.837 251 P CB -0.068 31.282 31.700 -0.584 0.000 0.786 252 E N 0.064 120.046 120.200 -0.363 0.000 2.153 252 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 252 E C 1.889 178.356 176.600 -0.221 0.000 0.988 252 E CA 1.081 57.340 56.400 -0.236 0.000 0.811 252 E CB -1.336 28.261 29.700 -0.173 0.000 0.746 252 E HN 0.200 nan 8.360 nan 0.000 0.466 253 L N 0.756 121.822 121.223 -0.262 0.000 2.201 253 L HA -0.006 4.331 4.340 -0.005 0.000 0.212 253 L C 2.300 178.996 176.870 -0.290 0.000 1.105 253 L CA 1.171 55.866 54.840 -0.241 0.000 0.775 253 L CB -0.208 41.704 42.059 -0.245 0.000 0.913 253 L HN 0.088 nan 8.230 nan 0.000 0.440 254 L N -2.038 118.973 121.223 -0.353 0.000 2.446 254 L HA 0.001 4.338 4.340 -0.005 0.000 0.219 254 L C 1.784 178.502 176.870 -0.252 0.000 1.116 254 L CA 0.751 55.367 54.840 -0.374 0.000 0.844 254 L CB -0.538 41.251 42.059 -0.452 0.000 0.970 254 L HN 0.198 nan 8.230 nan 0.000 0.457 255 T N -1.420 113.006 114.554 -0.213 0.000 3.044 255 T HA 0.021 4.368 4.350 -0.005 0.000 0.237 255 T C 1.374 176.001 174.700 -0.121 0.000 1.001 255 T CA 0.520 62.528 62.100 -0.153 0.000 1.160 255 T CB 0.263 69.044 68.868 -0.145 0.000 0.889 255 T HN 0.193 nan 8.240 nan 0.000 0.442 256 E N 0.422 120.549 120.200 -0.121 0.000 2.498 256 E HA 0.292 4.639 4.350 -0.005 0.000 0.203 256 E C 0.572 177.122 176.600 -0.084 0.000 1.013 256 E CA -0.159 56.187 56.400 -0.090 0.000 0.927 256 E CB 0.390 30.042 29.700 -0.080 0.000 1.012 256 E HN 0.225 nan 8.360 nan 0.000 0.482 257 K N 0.860 121.197 120.400 -0.106 0.000 3.349 257 K HA -0.198 4.119 4.320 -0.005 0.000 0.310 257 K C -0.611 175.951 176.600 -0.064 0.000 1.267 257 K CA 0.790 57.022 56.287 -0.091 0.000 0.920 257 K CB -1.284 31.175 32.500 -0.068 0.000 1.240 257 K HN 0.296 nan 8.250 nan 0.000 0.453 258 S N -0.621 115.037 115.700 -0.069 0.000 2.565 258 S HA 0.782 5.249 4.470 -0.005 0.000 0.290 258 S C -0.247 174.326 174.600 -0.046 0.000 1.150 258 S CA -0.390 57.781 58.200 -0.048 0.000 1.058 258 S CB 2.218 65.389 63.200 -0.048 0.000 1.032 258 S HN 0.409 nan 8.310 nan 0.000 0.510 259 A N 1.063 123.872 122.820 -0.018 0.000 2.355 259 A HA 0.813 5.130 4.320 -0.005 0.000 0.317 259 A C 0.066 177.646 177.584 -0.006 0.000 1.094 259 A CA -0.718 51.319 52.037 -0.001 0.000 0.764 259 A CB 0.359 19.388 19.000 0.048 0.000 1.230 259 A HN 1.732 nan 8.150 nan 0.000 0.448 260 C N 0.454 119.748 119.300 -0.010 0.000 3.307 260 C HA 0.644 5.101 4.460 -0.005 0.000 0.350 260 C C 1.266 176.224 174.990 -0.054 0.000 1.549 260 C CA -0.733 58.265 59.018 -0.034 0.000 1.396 260 C CB 0.765 28.481 27.740 -0.041 0.000 1.970 260 C HN 0.947 nan 8.230 nan 0.000 0.441 261 K N 0.620 120.929 120.400 -0.152 0.000 2.147 261 K HA -0.110 4.207 4.320 -0.005 0.000 0.205 261 K C 2.154 178.671 176.600 -0.137 0.000 1.049 261 K CA 1.749 57.805 56.287 -0.385 0.000 0.936 261 K CB -0.282 31.856 32.500 -0.603 0.000 0.722 261 K HN 0.637 nan 8.250 nan 0.000 0.446 262 S N 0.455 116.134 115.700 -0.035 0.000 2.447 262 S HA -0.079 4.388 4.470 -0.005 0.000 0.233 262 S C 1.702 176.385 174.600 0.138 0.000 1.006 262 S CA 1.042 59.277 58.200 0.059 0.000 0.957 262 S CB -0.079 63.144 63.200 0.039 0.000 0.773 262 S HN 0.229 nan 8.310 nan 0.000 0.507 263 S N 1.473 117.238 115.700 0.108 0.000 2.383 263 S HA -0.076 4.391 4.470 -0.005 0.000 0.227 263 S C 1.437 176.190 174.600 0.256 0.000 1.026 263 S CA 1.096 59.383 58.200 0.145 0.000 0.981 263 S CB -0.398 62.850 63.200 0.081 0.000 0.818 263 S HN 0.546 nan 8.310 nan 0.000 0.472 264 D N 1.586 122.149 120.400 0.272 0.000 2.178 264 D HA 0.014 4.651 4.640 -0.005 0.000 0.202 264 D C 1.805 178.291 176.300 0.309 0.000 0.974 264 D CA 0.655 54.852 54.000 0.328 0.000 0.841 264 D CB -0.290 40.794 40.800 0.474 0.000 0.953 264 D HN 0.309 nan 8.370 nan 0.000 0.478 265 L N -0.117 121.292 121.223 0.310 0.000 2.109 265 L HA -0.085 4.252 4.340 -0.005 0.000 0.207 265 L C 2.468 179.479 176.870 0.235 0.000 1.086 265 L CA 0.574 55.562 54.840 0.246 0.000 0.760 265 L CB -0.240 41.932 42.059 0.188 0.000 0.910 265 L HN 0.235 nan 8.230 nan 0.000 0.437 266 W N 1.497 122.857 121.300 0.100 0.000 2.335 266 W HA -0.270 4.387 4.660 -0.005 0.000 0.311 266 W C 2.402 178.993 176.519 0.120 0.000 1.213 266 W CA 1.988 59.385 57.345 0.088 0.000 1.274 266 W CB -0.197 29.298 29.460 0.057 0.000 1.148 266 W HN 0.180 nan 8.180 nan 0.000 0.498 267 A N 1.166 124.218 122.820 0.385 0.000 1.908 267 A HA -0.255 4.062 4.320 -0.005 0.000 0.218 267 A C 2.038 179.711 177.584 0.148 0.000 1.181 267 A CA 2.000 54.219 52.037 0.302 0.000 0.627 267 A CB -1.301 17.866 19.000 0.278 0.000 0.818 267 A HN 0.393 nan 8.150 nan 0.000 0.445 268 L N 0.183 121.483 121.223 0.128 0.000 2.013 268 L HA -0.110 4.227 4.340 -0.005 0.000 0.212 268 L C 2.376 179.281 176.870 0.060 0.000 1.073 268 L CA 2.557 57.456 54.840 0.099 0.000 0.753 268 L CB -1.010 41.132 42.059 0.139 0.000 0.890 268 L HN 0.299 nan 8.230 nan 0.000 0.432 269 G N -1.419 107.370 108.800 -0.018 0.000 2.422 269 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.218 269 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.218 269 G C 1.542 176.361 174.900 -0.135 0.000 1.146 269 G CA 0.996 46.032 45.100 -0.107 0.000 0.769 269 G HN 0.564 nan 8.290 nan 0.000 0.547 270 C N 0.180 119.379 119.300 -0.167 0.000 2.440 270 C HA 0.105 4.562 4.460 -0.005 0.000 0.278 270 C C 2.821 177.888 174.990 0.128 0.000 1.295 270 C CA 0.335 59.305 59.018 -0.079 0.000 1.738 270 C CB -0.918 26.866 27.740 0.073 0.000 1.987 270 C HN 0.472 nan 8.230 nan 0.000 0.492 271 I N 0.824 121.482 120.570 0.145 0.000 2.202 271 I HA -0.176 3.991 4.170 -0.005 0.000 0.242 271 I C 2.272 178.438 176.117 0.081 0.000 1.091 271 I CA 1.638 63.003 61.300 0.109 0.000 1.368 271 I CB -0.351 37.667 38.000 0.030 0.000 1.058 271 I HN 0.275 nan 8.210 nan 0.000 0.410 272 I N -0.255 120.377 120.570 0.103 0.000 2.163 272 I HA -0.364 3.803 4.170 -0.005 0.000 0.243 272 I C 2.617 178.834 176.117 0.166 0.000 1.085 272 I CA 1.786 63.157 61.300 0.118 0.000 1.347 272 I CB -0.587 37.487 38.000 0.123 0.000 1.044 272 I HN 0.203 nan 8.210 nan 0.000 0.408 273 Y N 1.427 121.800 120.300 0.121 0.000 2.114 273 Y HA -0.381 4.166 4.550 -0.005 0.000 0.282 273 Y C 2.836 178.797 175.900 0.102 0.000 1.165 273 Y CA 2.203 60.437 58.100 0.225 0.000 1.148 273 Y CB -0.247 38.188 38.460 -0.041 0.000 0.972 273 Y HN 0.164 nan 8.280 nan 0.000 0.504 274 Q N 0.037 119.990 119.800 0.255 0.000 2.124 274 Q HA -0.196 4.141 4.340 -0.005 0.000 0.202 274 Q C 2.181 178.147 176.000 -0.057 0.000 0.977 274 Q CA 1.859 57.736 55.803 0.123 0.000 0.850 274 Q CB -0.226 28.595 28.738 0.138 0.000 0.901 274 Q HN 0.632 nan 8.270 nan 0.000 0.429 275 L N -0.408 120.735 121.223 -0.134 0.000 2.083 275 L HA -0.175 4.162 4.340 -0.005 0.000 0.209 275 L C 2.287 179.047 176.870 -0.183 0.000 1.083 275 L CA 0.803 55.452 54.840 -0.319 0.000 0.752 275 L CB -0.272 41.581 42.059 -0.343 0.000 0.899 275 L HN 0.155 nan 8.230 nan 0.000 0.433 276 V N -0.554 119.222 119.914 -0.230 0.000 2.446 276 V HA -0.072 4.045 4.120 -0.005 0.000 0.244 276 V C 2.468 178.289 176.094 -0.455 0.000 1.039 276 V CA 1.593 63.622 62.300 -0.451 0.000 1.045 276 V CB -0.442 30.694 31.823 -1.145 0.000 0.681 276 V HN 0.416 nan 8.190 nan 0.000 0.459 277 A N -1.001 121.592 122.820 -0.380 0.000 2.030 277 A HA 0.413 4.730 4.320 -0.005 0.000 0.215 277 A C 2.083 179.603 177.584 -0.105 0.000 1.164 277 A CA 1.415 53.294 52.037 -0.264 0.000 0.697 277 A CB -0.073 18.693 19.000 -0.391 0.000 0.827 277 A HN 1.078 nan 8.150 nan 0.000 0.457 278 G N -1.978 106.784 108.800 -0.064 0.000 2.232 278 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.226 278 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.226 278 G C 0.037 174.955 174.900 0.031 0.000 0.996 278 G CA 0.234 45.331 45.100 -0.005 0.000 0.626 278 G HN 0.546 nan 8.290 nan 0.000 0.509 279 L N 1.507 122.770 121.223 0.066 0.000 2.393 279 L HA 0.576 4.913 4.340 -0.005 0.000 0.260 279 L C -2.240 174.730 176.870 0.167 0.000 1.002 279 L CA -2.599 52.298 54.840 0.095 0.000 0.818 279 L CB 2.712 44.816 42.059 0.075 0.000 1.369 279 L HN -0.118 nan 8.230 nan 0.000 0.412 280 P HA 0.102 nan 4.420 nan 0.000 0.269 280 P C -2.339 174.802 177.300 -0.265 0.000 1.215 280 P CA -1.191 61.881 63.100 -0.046 0.000 0.780 280 P CB 0.336 31.918 31.700 -0.197 0.000 0.898 281 P HA -0.063 nan 4.420 nan 0.000 0.217 281 P C 0.042 176.726 177.300 -1.027 0.000 1.151 281 P CA 1.367 63.586 63.100 -1.468 0.000 0.828 281 P CB 0.024 30.334 31.700 -2.317 0.000 0.788 282 F N 1.029 120.746 119.950 -0.388 0.000 2.334 282 F HA 0.429 4.953 4.527 -0.005 0.000 0.367 282 F C 1.029 176.719 175.800 -0.184 0.000 1.115 282 F CA -0.586 57.281 58.000 -0.222 0.000 1.116 282 F CB 0.912 39.818 39.000 -0.157 0.000 1.230 282 F HN -0.349 nan 8.300 nan 0.000 0.484 283 R N 2.360 122.855 120.500 -0.008 0.000 2.628 283 R HA 0.935 5.272 4.340 -0.005 0.000 0.288 283 R C -1.011 175.278 176.300 -0.018 0.000 0.980 283 R CA -1.045 55.036 56.100 -0.032 0.000 0.891 283 R CB 2.353 32.627 30.300 -0.045 0.000 1.188 283 R HN 0.733 nan 8.270 nan 0.000 0.450 284 A N 0.518 123.318 122.820 -0.034 0.000 2.564 284 A HA 0.562 4.879 4.320 -0.005 0.000 0.291 284 A C 0.606 178.167 177.584 -0.037 0.000 1.102 284 A CA -0.294 51.725 52.037 -0.030 0.000 0.660 284 A CB 0.847 19.827 19.000 -0.033 0.000 1.283 284 A HN 0.720 nan 8.150 nan 0.000 0.430 285 G N -0.184 108.602 108.800 -0.024 0.000 2.432 285 G HA2 0.151 4.108 3.960 -0.005 0.000 0.219 285 G HA3 0.151 4.108 3.960 -0.005 0.000 0.219 285 G C 0.403 175.283 174.900 -0.033 0.000 1.135 285 G CA 1.582 46.669 45.100 -0.021 0.000 0.767 285 G HN 1.370 nan 8.290 nan 0.000 0.550 286 N N -2.563 116.109 118.700 -0.046 0.000 2.972 286 N HA 0.272 5.009 4.740 -0.005 0.000 0.262 286 N C 0.375 175.793 175.510 -0.152 0.000 1.478 286 N CA -0.659 52.350 53.050 -0.069 0.000 0.841 286 N CB 0.749 39.219 38.487 -0.029 0.000 1.512 286 N HN -0.063 nan 8.380 nan 0.000 0.548 287 E N -1.002 119.064 120.200 -0.222 0.000 2.051 287 E HA -0.219 4.128 4.350 -0.005 0.000 0.192 287 E C 0.917 177.110 176.600 -0.680 0.000 0.991 287 E CA 1.166 57.240 56.400 -0.543 0.000 0.799 287 E CB -0.321 29.079 29.700 -0.499 0.000 0.748 287 E HN 0.565 nan 8.360 nan 0.000 0.449 288 Y N 1.578 121.675 120.300 -0.338 0.000 2.114 288 Y HA -0.251 4.296 4.550 -0.005 0.000 0.282 288 Y C 1.988 177.825 175.900 -0.105 0.000 1.165 288 Y CA 1.541 59.566 58.100 -0.124 0.000 1.148 288 Y CB -0.190 38.252 38.460 -0.029 0.000 0.972 288 Y HN -0.045 nan 8.280 nan 0.000 0.504 289 L N -0.512 120.690 121.223 -0.036 0.000 2.141 289 L HA -0.197 4.140 4.340 -0.005 0.000 0.209 289 L C 2.322 179.106 176.870 -0.142 0.000 1.094 289 L CA 1.070 55.869 54.840 -0.069 0.000 0.763 289 L CB -0.426 41.645 42.059 0.021 0.000 0.908 289 L HN 0.309 nan 8.230 nan 0.000 0.437 290 I N -0.926 119.511 120.570 -0.222 0.000 2.202 290 I HA -0.286 3.881 4.170 -0.005 0.000 0.242 290 I C 2.294 178.323 176.117 -0.147 0.000 1.091 290 I CA 1.523 62.703 61.300 -0.200 0.000 1.368 290 I CB -0.314 37.507 38.000 -0.297 0.000 1.058 290 I HN 0.103 nan 8.210 nan 0.000 0.410 291 F N 0.664 120.487 119.950 -0.211 0.000 2.171 291 F HA -0.256 4.268 4.527 -0.005 0.000 0.300 291 F C 2.769 178.376 175.800 -0.321 0.000 1.090 291 F CA 0.729 58.562 58.000 -0.278 0.000 1.293 291 F CB -0.396 38.442 39.000 -0.270 0.000 1.013 291 F HN 0.118 nan 8.300 nan 0.000 0.486 292 Q N 0.659 120.341 119.800 -0.198 0.000 2.061 292 Q HA -0.231 4.106 4.340 -0.005 0.000 0.204 292 Q C 2.104 178.039 176.000 -0.108 0.000 0.984 292 Q CA 1.552 57.226 55.803 -0.214 0.000 0.846 292 Q CB -0.182 28.400 28.738 -0.259 0.000 0.902 292 Q HN 0.441 nan 8.270 nan 0.000 0.421 293 K N 0.165 120.526 120.400 -0.066 0.000 2.097 293 K HA -0.087 4.229 4.320 -0.005 0.000 0.205 293 K C 2.040 178.600 176.600 -0.067 0.000 1.050 293 K CA 0.829 57.137 56.287 0.036 0.000 0.938 293 K CB -0.031 32.567 32.500 0.163 0.000 0.718 293 K HN 0.181 nan 8.250 nan 0.000 0.442 294 I N 1.473 121.840 120.570 -0.339 0.000 2.142 294 I HA -0.286 3.881 4.170 -0.005 0.000 0.240 294 I C 2.302 178.219 176.117 -0.334 0.000 1.078 294 I CA 1.334 62.235 61.300 -0.665 0.000 1.343 294 I CB -0.404 37.261 38.000 -0.558 0.000 1.046 294 I HN 0.168 nan 8.210 nan 0.000 0.405 295 I N -1.414 119.015 120.570 -0.236 0.000 2.756 295 I HA -0.176 3.991 4.170 -0.005 0.000 0.262 295 I C 1.940 178.015 176.117 -0.071 0.000 1.225 295 I CA 1.516 62.714 61.300 -0.171 0.000 1.472 295 I CB -0.436 37.465 38.000 -0.165 0.000 1.094 295 I HN 0.079 nan 8.210 nan 0.000 0.454 296 K N 0.669 121.053 120.400 -0.027 0.000 2.367 296 K HA 0.242 4.559 4.320 -0.005 0.000 0.194 296 K C 0.388 177.057 176.600 0.116 0.000 1.027 296 K CA -0.234 56.074 56.287 0.034 0.000 1.075 296 K CB 0.416 32.934 32.500 0.029 0.000 0.845 296 K HN 0.140 nan 8.250 nan 0.000 0.529 297 L N 2.000 123.338 121.223 0.192 0.000 3.597 297 L HA -0.207 4.130 4.340 -0.005 0.000 0.440 297 L C -0.452 176.690 176.870 0.454 0.000 1.277 297 L CA 0.848 55.941 54.840 0.422 0.000 0.852 297 L CB -1.281 40.986 42.059 0.345 0.000 1.708 297 L HN 0.204 nan 8.230 nan 0.000 0.885 298 E N 1.076 121.549 120.200 0.455 0.000 1.924 298 E HA 0.459 4.806 4.350 -0.005 0.000 0.261 298 E C -0.535 176.231 176.600 0.276 0.000 1.088 298 E CA -0.381 56.181 56.400 0.270 0.000 0.909 298 E CB 0.287 30.087 29.700 0.166 0.000 1.112 298 E HN 0.453 nan 8.360 nan 0.000 0.425 299 Y N 0.558 120.781 120.300 -0.130 0.000 2.624 299 Y HA 0.532 5.079 4.550 -0.005 0.000 0.334 299 Y C -1.521 174.168 175.900 -0.353 0.000 1.155 299 Y CA -1.303 56.547 58.100 -0.416 0.000 1.046 299 Y CB 1.415 39.267 38.460 -1.014 0.000 1.316 299 Y HN 0.012 nan 8.280 nan 0.000 0.457 300 D N 1.632 121.771 120.400 -0.437 0.000 2.671 300 D HA 0.355 4.992 4.640 -0.005 0.000 0.232 300 D C -1.475 174.667 176.300 -0.263 0.000 1.114 300 D CA -0.318 53.457 54.000 -0.375 0.000 0.858 300 D CB 2.513 43.224 40.800 -0.148 0.000 1.544 300 D HN 0.429 nan 8.370 nan 0.000 0.471 301 F N 1.173 121.040 119.950 -0.139 0.000 2.394 301 F HA 0.321 4.844 4.527 -0.005 0.000 0.340 301 F C -1.499 174.265 175.800 -0.060 0.000 1.105 301 F CA -1.451 56.472 58.000 -0.128 0.000 1.124 301 F CB 0.452 39.237 39.000 -0.358 0.000 1.145 301 F HN -0.043 nan 8.300 nan 0.000 0.505 302 P HA 0.071 nan 4.420 nan 0.000 0.272 302 P C 0.386 177.751 177.300 0.109 0.000 1.230 302 P CA -0.231 62.933 63.100 0.106 0.000 0.788 302 P CB 0.812 32.555 31.700 0.071 0.000 0.949 303 E N 1.806 122.037 120.200 0.051 0.000 2.204 303 E HA -0.196 4.151 4.350 -0.005 0.000 0.194 303 E C 1.603 178.216 176.600 0.022 0.000 0.989 303 E CA 1.391 57.810 56.400 0.032 0.000 0.824 303 E CB -0.305 29.404 29.700 0.015 0.000 0.756 303 E HN 0.452 nan 8.360 nan 0.000 0.477 304 K N -0.318 120.079 120.400 -0.006 0.000 2.296 304 K HA -0.098 4.219 4.320 -0.005 0.000 0.200 304 K C 0.286 176.792 176.600 -0.157 0.000 1.048 304 K CA -0.067 56.178 56.287 -0.069 0.000 0.966 304 K CB -0.481 31.954 32.500 -0.108 0.000 0.754 304 K HN 0.116 nan 8.250 nan 0.000 0.466 305 F N 2.641 122.428 119.950 -0.272 0.000 2.548 305 F HA -0.084 4.441 4.527 -0.004 0.000 0.403 305 F C -0.274 175.354 175.800 -0.288 0.000 1.004 305 F CA -0.034 57.743 58.000 -0.371 0.000 1.177 305 F CB 0.038 38.935 39.000 -0.172 0.000 0.974 305 F HN -0.066 nan 8.300 nan 0.000 0.541 306 F N 7.882 127.807 119.950 -0.042 0.000 2.580 306 F HA -0.047 4.477 4.527 -0.005 0.000 0.398 306 F C -1.239 174.628 175.800 0.111 0.000 1.023 306 F CA -1.273 56.746 58.000 0.031 0.000 1.188 306 F CB -0.364 38.638 39.000 0.003 0.000 1.005 306 F HN 0.462 nan 8.300 nan 0.000 0.546 307 P HA -0.221 nan 4.420 nan 0.000 0.216 307 P C 1.161 178.519 177.300 0.098 0.000 1.157 307 P CA 1.865 65.030 63.100 0.108 0.000 0.880 307 P CB 0.147 31.899 31.700 0.087 0.000 0.791 308 K N -0.917 119.587 120.400 0.173 0.000 2.155 308 K HA 0.019 4.336 4.320 -0.005 0.000 0.203 308 K C 2.162 178.806 176.600 0.073 0.000 1.052 308 K CA 1.163 57.577 56.287 0.212 0.000 0.948 308 K CB -0.540 32.152 32.500 0.319 0.000 0.728 308 K HN 0.018 nan 8.250 nan 0.000 0.448 309 A N 1.701 124.428 122.820 -0.155 0.000 1.902 309 A HA -0.206 4.111 4.320 -0.005 0.000 0.217 309 A C 2.100 179.666 177.584 -0.031 0.000 1.181 309 A CA 1.561 53.273 52.037 -0.543 0.000 0.623 309 A CB -0.481 18.249 19.000 -0.450 0.000 0.818 309 A HN 0.242 nan 8.150 nan 0.000 0.443 310 R N -0.187 120.364 120.500 0.086 0.000 2.083 310 R HA -0.230 4.107 4.340 -0.005 0.000 0.237 310 R C 1.914 178.023 176.300 -0.318 0.000 1.137 310 R CA 2.180 58.036 56.100 -0.407 0.000 0.951 310 R CB -0.535 29.315 30.300 -0.750 0.000 0.851 310 R HN 0.560 nan 8.270 nan 0.000 0.434 311 D N -0.203 120.114 120.400 -0.138 0.000 2.104 311 D HA -0.207 4.430 4.640 -0.005 0.000 0.194 311 D C 1.904 178.197 176.300 -0.011 0.000 0.994 311 D CA 1.252 55.246 54.000 -0.010 0.000 0.830 311 D CB -0.043 40.846 40.800 0.150 0.000 0.959 311 D HN 0.217 nan 8.370 nan 0.000 0.452 312 L N -0.045 121.057 121.223 -0.201 0.000 2.017 312 L HA -0.118 4.219 4.340 -0.005 0.000 0.208 312 L C 2.254 179.038 176.870 -0.144 0.000 1.073 312 L CA 1.420 55.994 54.840 -0.443 0.000 0.745 312 L CB -0.663 40.989 42.059 -0.679 0.000 0.894 312 L HN 0.052 nan 8.230 nan 0.000 0.432 313 V N -0.155 119.734 119.914 -0.043 0.000 2.332 313 V HA -0.305 3.812 4.120 -0.005 0.000 0.248 313 V C 2.490 178.655 176.094 0.118 0.000 1.055 313 V CA 2.096 64.445 62.300 0.082 0.000 1.038 313 V CB -0.731 31.263 31.823 0.284 0.000 0.651 313 V HN 0.517 nan 8.190 nan 0.000 0.450 314 E N -0.269 120.022 120.200 0.152 0.000 2.265 314 E HA -0.213 4.134 4.350 -0.005 0.000 0.196 314 E C 2.012 178.675 176.600 0.106 0.000 0.996 314 E CA 0.943 57.444 56.400 0.168 0.000 0.832 314 E CB -0.086 29.663 29.700 0.081 0.000 0.756 314 E HN 0.572 nan 8.360 nan 0.000 0.491 315 K N -0.237 120.200 120.400 0.062 0.000 2.393 315 K HA 0.111 4.428 4.320 -0.005 0.000 0.193 315 K C 1.549 178.185 176.600 0.059 0.000 1.026 315 K CA 0.106 56.432 56.287 0.065 0.000 1.064 315 K CB 0.518 33.058 32.500 0.067 0.000 0.833 315 K HN 0.071 nan 8.250 nan 0.000 0.521 316 L N 0.058 121.301 121.223 0.034 0.000 2.467 316 L HA 0.144 4.481 4.340 -0.005 0.000 0.213 316 L C 0.657 177.523 176.870 -0.006 0.000 1.053 316 L CA 0.099 54.955 54.840 0.027 0.000 0.847 316 L CB 0.297 42.354 42.059 -0.003 0.000 1.075 316 L HN 0.024 nan 8.230 nan 0.000 0.479 317 L N 2.213 123.360 121.223 -0.127 0.000 2.391 317 L HA 0.198 4.535 4.340 -0.005 0.000 0.249 317 L C -0.974 175.982 176.870 0.144 0.000 1.308 317 L CA -0.237 54.408 54.840 -0.325 0.000 1.209 317 L CB -0.131 41.588 42.059 -0.567 0.000 1.401 317 L HN -0.062 nan 8.230 nan 0.000 0.416 318 V N 2.381 122.503 119.914 0.346 0.000 2.487 318 V HA 0.205 4.321 4.120 -0.005 0.000 0.298 318 V C 1.086 177.400 176.094 0.367 0.000 1.028 318 V CA -0.581 61.907 62.300 0.313 0.000 0.860 318 V CB 2.277 34.215 31.823 0.191 0.000 0.991 318 V HN 0.531 nan 8.190 nan 0.000 0.427 319 L N 1.192 122.568 121.223 0.255 0.000 2.046 319 L HA -0.044 4.293 4.340 -0.005 0.000 0.208 319 L C 1.199 178.083 176.870 0.023 0.000 1.077 319 L CA 1.280 56.178 54.840 0.096 0.000 0.747 319 L CB -0.071 42.021 42.059 0.054 0.000 0.896 319 L HN 0.697 nan 8.230 nan 0.000 0.432 320 D N 0.469 120.900 120.400 0.052 0.000 2.338 320 D HA 0.146 4.783 4.640 -0.005 0.000 0.255 320 D C 0.921 177.247 176.300 0.044 0.000 1.237 320 D CA 0.316 54.333 54.000 0.027 0.000 0.883 320 D CB 1.639 42.457 40.800 0.030 0.000 1.087 320 D HN 0.134 nan 8.370 nan 0.000 0.485 321 A N 3.216 126.044 122.820 0.014 0.000 2.125 321 A HA -0.116 4.201 4.320 -0.005 0.000 0.219 321 A C 1.996 179.597 177.584 0.028 0.000 1.156 321 A CA 1.163 53.217 52.037 0.028 0.000 0.671 321 A CB -0.174 18.819 19.000 -0.011 0.000 0.794 321 A HN 0.592 nan 8.150 nan 0.000 0.459 322 T N -0.381 114.184 114.554 0.019 0.000 3.055 322 T HA 0.021 4.368 4.350 -0.005 0.000 0.265 322 T C 1.310 176.025 174.700 0.025 0.000 1.111 322 T CA 0.902 63.010 62.100 0.015 0.000 1.118 322 T CB -0.017 68.855 68.868 0.007 0.000 0.909 322 T HN 0.345 nan 8.240 nan 0.000 0.501 323 K N 1.079 121.503 120.400 0.041 0.000 2.399 323 K HA 0.244 4.561 4.320 -0.005 0.000 0.204 323 K C 0.246 176.883 176.600 0.062 0.000 1.023 323 K CA -0.089 56.227 56.287 0.049 0.000 1.127 323 K CB 0.765 33.297 32.500 0.055 0.000 0.856 323 K HN 0.255 nan 8.250 nan 0.000 0.514 324 R N 1.062 121.601 120.500 0.065 0.000 2.308 324 R HA 0.289 4.626 4.340 -0.005 0.000 0.305 324 R C 0.158 176.479 176.300 0.035 0.000 1.053 324 R CA -0.522 55.622 56.100 0.073 0.000 0.957 324 R CB 0.957 31.321 30.300 0.107 0.000 1.022 324 R HN 0.006 nan 8.270 nan 0.000 0.461 325 L N 2.668 123.913 121.223 0.037 0.000 2.601 325 L HA -0.114 4.223 4.340 -0.005 0.000 0.277 325 L C 1.280 178.112 176.870 -0.064 0.000 1.219 325 L CA 1.363 56.210 54.840 0.013 0.000 0.915 325 L CB 0.478 42.568 42.059 0.053 0.000 1.160 325 L HN 1.125 nan 8.230 nan 0.000 0.494 326 G N 1.900 110.607 108.800 -0.155 0.000 2.284 326 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.216 326 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.216 326 G C 0.326 175.020 174.900 -0.344 0.000 1.009 326 G CA -0.073 44.769 45.100 -0.431 0.000 0.625 326 G HN 0.840 nan 8.290 nan 0.000 0.501 327 C N 0.809 120.026 119.300 -0.138 0.000 2.595 327 C HA 0.748 5.205 4.460 -0.005 0.000 0.384 327 C C 1.820 176.786 174.990 -0.040 0.000 1.289 327 C CA 0.601 59.579 59.018 -0.066 0.000 2.372 327 C CB 0.900 28.626 27.740 -0.022 0.000 2.593 327 C HN 0.547 nan 8.230 nan 0.000 0.639 328 E N 0.513 120.705 120.200 -0.015 0.000 2.085 328 E HA -0.190 4.157 4.350 -0.005 0.000 0.194 328 E C 1.857 178.458 176.600 0.001 0.000 0.994 328 E CA 2.124 58.525 56.400 0.003 0.000 0.801 328 E CB -0.078 29.625 29.700 0.006 0.000 0.743 328 E HN 0.813 nan 8.360 nan 0.000 0.453 329 E N -0.231 119.967 120.200 -0.002 0.000 2.338 329 E HA -0.075 4.272 4.350 -0.005 0.000 0.197 329 E C 1.147 177.751 176.600 0.005 0.000 1.007 329 E CA 0.711 57.112 56.400 0.002 0.000 0.849 329 E CB 0.163 29.864 29.700 0.003 0.000 0.774 329 E HN 0.165 nan 8.360 nan 0.000 0.506 330 M N 0.244 119.844 119.600 0.001 0.000 2.419 330 M HA 0.102 4.579 4.480 -0.005 0.000 0.252 330 M C -0.304 175.997 176.300 0.002 0.000 1.143 330 M CA 0.374 55.677 55.300 0.005 0.000 0.985 330 M CB 0.312 32.914 32.600 0.004 0.000 1.489 330 M HN -0.090 nan 8.290 nan 0.000 0.484 331 E N -0.326 119.876 120.200 0.003 0.000 3.303 331 E HA -0.138 4.209 4.350 -0.005 0.000 0.302 331 E C 0.750 177.357 176.600 0.011 0.000 0.902 331 E CA 0.923 57.329 56.400 0.011 0.000 1.042 331 E CB -2.264 27.446 29.700 0.016 0.000 1.528 331 E HN 0.702 nan 8.360 nan 0.000 0.424 332 G N -0.366 108.426 108.800 -0.012 0.000 2.542 332 G HA2 -0.367 3.590 3.960 -0.005 0.000 0.235 332 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.235 332 G C 0.371 175.221 174.900 -0.084 0.000 1.286 332 G CA 0.090 45.184 45.100 -0.010 0.000 0.904 332 G HN 0.099 nan 8.290 nan 0.000 0.577 333 Y N 1.938 122.232 120.300 -0.010 0.000 2.457 333 Y HA 0.191 4.738 4.550 -0.005 0.000 0.292 333 Y C 2.964 178.793 175.900 -0.119 0.000 1.125 333 Y CA 1.976 60.038 58.100 -0.063 0.000 1.254 333 Y CB -0.433 37.971 38.460 -0.092 0.000 1.012 333 Y HN 0.752 nan 8.280 nan 0.000 0.555 334 G N 1.346 110.168 108.800 0.036 0.000 2.628 334 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.217 334 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.217 334 G C -0.504 174.394 174.900 -0.004 0.000 1.240 334 G CA 1.168 46.260 45.100 -0.013 0.000 0.792 334 G HN 0.263 nan 8.290 nan 0.000 0.593 335 P HA -0.079 nan 4.420 nan 0.000 0.215 335 P C 2.059 179.427 177.300 0.113 0.000 1.153 335 P CA 0.727 63.864 63.100 0.062 0.000 0.853 335 P CB -0.154 31.575 31.700 0.049 0.000 0.788 336 L N 0.320 121.583 121.223 0.067 0.000 1.989 336 L HA -0.168 4.169 4.340 -0.005 0.000 0.211 336 L C 1.914 178.943 176.870 0.264 0.000 1.071 336 L CA 2.088 57.014 54.840 0.143 0.000 0.749 336 L CB -1.223 40.834 42.059 -0.002 0.000 0.890 336 L HN -0.186 nan 8.230 nan 0.000 0.431 337 K N -0.513 119.870 120.400 -0.029 0.000 2.283 337 K HA 0.010 4.326 4.320 -0.005 0.000 0.202 337 K C 1.807 178.551 176.600 0.240 0.000 1.048 337 K CA 0.994 57.110 56.287 -0.285 0.000 0.948 337 K CB -0.289 31.543 32.500 -1.114 0.000 0.742 337 K HN 0.489 nan 8.250 nan 0.000 0.458 338 A N 0.790 123.742 122.820 0.219 0.000 2.238 338 A HA -0.056 4.261 4.320 -0.005 0.000 0.208 338 A C 0.372 178.141 177.584 0.308 0.000 1.177 338 A CA -0.050 52.137 52.037 0.249 0.000 0.804 338 A CB -0.455 18.626 19.000 0.134 0.000 0.823 338 A HN 0.272 nan 8.150 nan 0.000 0.482 339 H N 0.777 120.052 119.070 0.342 0.000 3.001 339 H HA 0.044 4.597 4.556 -0.005 0.000 0.334 339 H C -1.702 173.754 175.328 0.212 0.000 1.034 339 H CA -0.948 55.252 56.048 0.252 0.000 1.420 339 H CB 1.008 30.911 29.762 0.236 0.000 1.405 339 H HN 0.020 nan 8.280 nan 0.000 0.593 340 P HA -0.203 nan 4.420 nan 0.000 0.218 340 P C 1.409 178.771 177.300 0.104 0.000 1.146 340 P CA 1.233 64.287 63.100 -0.076 0.000 0.820 340 P CB -0.250 31.329 31.700 -0.202 0.000 0.778 341 F N -1.164 118.843 119.950 0.095 0.000 2.216 341 F HA -0.135 4.389 4.527 -0.005 0.000 0.300 341 F C 1.197 176.913 175.800 -0.140 0.000 1.085 341 F CA 1.092 59.043 58.000 -0.081 0.000 1.326 341 F CB -0.135 38.714 39.000 -0.253 0.000 1.027 341 F HN -0.202 nan 8.300 nan 0.000 0.497 342 F N 0.419 120.494 119.950 0.209 0.000 2.660 342 F HA 0.155 4.678 4.527 -0.006 0.000 0.302 342 F C 1.812 177.648 175.800 0.061 0.000 1.103 342 F CA -0.297 57.756 58.000 0.089 0.000 1.340 342 F CB -1.196 38.081 39.000 0.462 0.000 1.048 342 F HN 0.024 nan 8.300 nan 0.000 0.551 343 E N 0.979 121.275 120.200 0.160 0.000 2.095 343 E HA -0.292 4.055 4.350 -0.005 0.000 0.212 343 E C 2.035 178.674 176.600 0.065 0.000 1.044 343 E CA 2.363 58.828 56.400 0.109 0.000 0.857 343 E CB -0.023 29.701 29.700 0.040 0.000 0.764 343 E HN 0.370 nan 8.360 nan 0.000 0.462 344 S N -0.548 115.146 115.700 -0.011 0.000 2.603 344 S HA 0.091 4.558 4.470 -0.005 0.000 0.220 344 S C 0.523 175.073 174.600 -0.083 0.000 0.967 344 S CA -0.348 57.827 58.200 -0.043 0.000 0.920 344 S CB 0.363 63.520 63.200 -0.071 0.000 0.773 344 S HN 0.018 nan 8.310 nan 0.000 0.529 345 V N 2.980 122.816 119.914 -0.130 0.000 2.555 345 V HA 0.206 4.323 4.120 -0.005 0.000 0.286 345 V C 0.355 176.262 176.094 -0.311 0.000 1.044 345 V CA -0.065 62.028 62.300 -0.346 0.000 1.026 345 V CB 0.926 32.288 31.823 -0.769 0.000 0.981 345 V HN 0.380 nan 8.190 nan 0.000 0.480 346 T N 5.409 119.812 114.554 -0.252 0.000 2.811 346 T HA 0.153 4.500 4.350 -0.005 0.000 0.309 346 T C 0.494 175.114 174.700 -0.133 0.000 1.005 346 T CA -0.073 61.960 62.100 -0.112 0.000 0.955 346 T CB 0.207 69.055 68.868 -0.035 0.000 0.970 346 T HN 0.727 nan 8.240 nan 0.000 0.496 347 W N 1.656 122.961 121.300 0.008 0.000 2.467 347 W HA -0.030 4.628 4.660 -0.004 0.000 0.275 347 W C 2.196 178.726 176.519 0.018 0.000 1.239 347 W CA 0.041 57.385 57.345 -0.003 0.000 1.266 347 W CB 0.222 29.677 29.460 -0.008 0.000 1.112 347 W HN 0.671 nan 8.180 nan 0.000 0.576 348 E N 0.415 120.748 120.200 0.221 0.000 2.274 348 E HA -0.127 4.220 4.350 -0.005 0.000 0.194 348 E C 0.583 177.238 176.600 0.092 0.000 0.996 348 E CA 1.009 57.496 56.400 0.145 0.000 0.840 348 E CB -0.747 29.017 29.700 0.106 0.000 0.772 348 E HN 0.435 nan 8.360 nan 0.000 0.491 349 N N 0.457 119.199 118.700 0.070 0.000 2.547 349 N HA 0.105 4.842 4.740 -0.005 0.000 0.285 349 N C 0.917 176.448 175.510 0.034 0.000 1.600 349 N CA -0.220 52.846 53.050 0.028 0.000 0.872 349 N CB -0.545 37.936 38.487 -0.010 0.000 1.412 349 N HN 0.025 nan 8.380 nan 0.000 0.489 350 L N 0.337 121.618 121.223 0.096 0.000 2.043 350 L HA -0.237 4.100 4.340 -0.005 0.000 0.212 350 L C 2.391 179.427 176.870 0.276 0.000 1.075 350 L CA 2.195 57.128 54.840 0.154 0.000 0.752 350 L CB -0.496 41.662 42.059 0.165 0.000 0.891 350 L HN 0.539 nan 8.230 nan 0.000 0.432 351 H N -2.109 116.969 119.070 0.013 0.000 2.555 351 H HA -0.069 4.484 4.556 -0.005 0.000 0.269 351 H C 2.052 177.185 175.328 -0.325 0.000 0.988 351 H CA 0.576 56.435 56.048 -0.314 0.000 1.178 351 H CB 0.096 29.515 29.762 -0.572 0.000 1.373 351 H HN 0.228 nan 8.280 nan 0.000 0.588 352 Q N 0.545 120.047 119.800 -0.497 0.000 2.354 352 Q HA 0.101 4.438 4.340 -0.005 0.000 0.203 352 Q C 0.331 176.289 176.000 -0.069 0.000 0.933 352 Q CA 0.371 55.960 55.803 -0.357 0.000 0.901 352 Q CB 0.464 29.028 28.738 -0.289 0.000 1.007 352 Q HN 0.641 nan 8.270 nan 0.000 0.495 353 Q N -0.085 119.764 119.800 0.082 0.000 2.394 353 Q HA 0.140 4.477 4.340 -0.005 0.000 0.248 353 Q C -0.234 175.874 176.000 0.180 0.000 0.992 353 Q CA 0.213 56.103 55.803 0.144 0.000 0.888 353 Q CB 0.834 29.714 28.738 0.238 0.000 1.257 353 Q HN -0.009 nan 8.270 nan 0.000 0.462 354 T N 2.442 116.991 114.554 -0.007 0.000 2.749 354 T HA 0.323 4.670 4.350 -0.005 0.000 0.295 354 T C -2.342 172.104 174.700 -0.423 0.000 0.936 354 T CA -1.888 60.139 62.100 -0.122 0.000 1.060 354 T CB 0.399 69.202 68.868 -0.108 0.000 0.904 354 T HN 0.237 nan 8.240 nan 0.000 0.500 355 P HA 0.231 nan 4.420 nan 0.000 0.266 355 P C -2.358 174.501 177.300 -0.736 0.000 1.195 355 P CA -1.065 61.331 63.100 -1.174 0.000 0.768 355 P CB -0.173 31.047 31.700 -0.800 0.000 0.838 356 P HA 0.110 nan 4.420 nan 0.000 0.271 356 P C -0.460 176.677 177.300 -0.273 0.000 1.218 356 P CA -0.052 62.805 63.100 -0.405 0.000 0.780 356 P CB 0.758 32.254 31.700 -0.340 0.000 0.901 357 K N 2.062 122.340 120.400 -0.203 0.000 2.368 357 K HA 0.199 4.516 4.320 -0.005 0.000 0.282 357 K C 0.110 176.607 176.600 -0.172 0.000 1.035 357 K CA -0.329 55.860 56.287 -0.163 0.000 0.973 357 K CB 0.179 32.606 32.500 -0.122 0.000 0.957 357 K HN 0.452 nan 8.250 nan 0.000 0.474 358 L N 3.800 124.904 121.223 -0.199 0.000 2.342 358 L HA 0.136 4.473 4.340 -0.005 0.000 0.285 358 L C 0.279 177.053 176.870 -0.160 0.000 1.095 358 L CA -0.018 54.655 54.840 -0.277 0.000 0.843 358 L CB 0.421 42.244 42.059 -0.393 0.000 1.201 358 L HN 0.658 nan 8.230 nan 0.000 0.445 359 T N 0.000 114.471 114.554 -0.138 0.000 3.816 359 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 359 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 359 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658