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 3h9o_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 0.000 176.281 176.300 -0.031 0.000 0.893 75 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 75 R CB 0.000 30.302 30.300 0.003 0.000 0.687 76 K N 2.691 123.083 120.400 -0.014 0.000 2.550 76 K HA -0.005 4.310 4.320 -0.007 0.000 0.280 76 K C 0.007 176.532 176.600 -0.126 0.000 0.987 76 K CA 0.944 57.227 56.287 -0.007 0.000 1.048 76 K CB 0.387 32.905 32.500 0.029 0.000 0.879 76 K HN 0.112 nan 8.250 nan 0.000 0.491 77 K N 2.574 122.859 120.400 -0.193 0.000 2.098 77 K HA 0.375 4.691 4.320 -0.007 0.000 0.244 77 K C 0.095 176.181 176.600 -0.857 0.000 1.014 77 K CA -0.557 55.453 56.287 -0.463 0.000 0.917 77 K CB 0.814 33.002 32.500 -0.519 0.000 1.072 77 K HN 0.386 nan 8.250 nan 0.000 0.477 78 R N 0.078 120.049 120.500 -0.882 0.000 2.808 78 R HA 0.201 4.537 4.340 -0.007 0.000 0.272 78 R C -2.174 173.780 176.300 -0.577 0.000 0.995 78 R CA -1.795 53.795 56.100 -0.851 0.000 0.917 78 R CB 1.201 31.275 30.300 -0.376 0.000 1.217 78 R HN 0.279 nan 8.270 nan 0.000 0.471 79 P HA -0.178 nan 4.420 nan 0.000 0.217 79 P C 0.088 177.557 177.300 0.282 0.000 1.148 79 P CA 1.305 64.513 63.100 0.181 0.000 0.828 79 P CB 0.341 32.089 31.700 0.078 0.000 0.783 80 E N -0.715 119.519 120.200 0.057 0.000 2.268 80 E HA -0.132 4.214 4.350 -0.007 0.000 0.195 80 E C 1.373 177.941 176.600 -0.053 0.000 0.995 80 E CA 0.828 57.246 56.400 0.030 0.000 0.836 80 E CB -1.008 28.674 29.700 -0.029 0.000 0.763 80 E HN 0.301 nan 8.360 nan 0.000 0.491 81 D N -0.507 119.779 120.400 -0.189 0.000 2.392 81 D HA -0.034 4.601 4.640 -0.007 0.000 0.228 81 D C -0.370 175.499 176.300 -0.718 0.000 1.003 81 D CA 0.678 54.380 54.000 -0.497 0.000 0.917 81 D CB 0.049 40.394 40.800 -0.759 0.000 0.890 81 D HN 0.129 nan 8.370 nan 0.000 0.532 82 F N -0.074 119.801 119.950 -0.125 0.000 2.577 82 F HA 0.296 4.818 4.527 -0.008 0.000 0.318 82 F C 0.546 176.277 175.800 -0.115 0.000 1.065 82 F CA -1.235 56.643 58.000 -0.203 0.000 0.929 82 F CB 1.841 40.533 39.000 -0.514 0.000 1.237 82 F HN -0.505 nan 8.300 nan 0.000 0.468 83 K N 3.055 123.493 120.400 0.063 0.000 2.292 83 K HA 0.418 4.734 4.320 -0.007 0.000 0.270 83 K C -1.504 175.126 176.600 0.051 0.000 1.062 83 K CA -0.299 56.045 56.287 0.096 0.000 0.916 83 K CB 0.332 32.868 32.500 0.061 0.000 1.166 83 K HN 0.470 nan 8.250 nan 0.000 0.458 84 F N 2.021 122.058 119.950 0.145 0.000 2.429 84 F HA 0.319 4.842 4.527 -0.007 0.000 0.348 84 F C 1.350 177.195 175.800 0.074 0.000 1.109 84 F CA 0.510 58.579 58.000 0.114 0.000 1.232 84 F CB 1.446 40.514 39.000 0.113 0.000 1.157 84 F HN 0.706 nan 8.300 nan 0.000 0.564 85 G N 1.699 110.625 108.800 0.209 0.000 3.286 85 G HA2 0.369 4.325 3.960 -0.007 0.000 0.166 85 G HA3 0.369 4.325 3.960 -0.007 0.000 0.166 85 G C -0.962 174.009 174.900 0.118 0.000 1.155 85 G CA -0.922 44.252 45.100 0.123 0.000 0.871 85 G HN 0.590 nan 8.290 nan 0.000 0.637 86 K N -0.234 120.211 120.400 0.075 0.000 2.258 86 K HA 0.402 4.717 4.320 -0.007 0.000 0.264 86 K C -0.361 176.287 176.600 0.079 0.000 1.007 86 K CA -0.357 55.972 56.287 0.070 0.000 0.941 86 K CB 1.258 33.792 32.500 0.057 0.000 0.966 86 K HN 0.224 nan 8.250 nan 0.000 0.480 87 I N 3.739 124.353 120.570 0.073 0.000 2.598 87 I HA -0.104 4.062 4.170 -0.007 0.000 0.284 87 I C 1.004 177.168 176.117 0.078 0.000 1.140 87 I CA -0.018 61.325 61.300 0.072 0.000 1.420 87 I CB 0.426 38.457 38.000 0.052 0.000 1.387 87 I HN 0.644 nan 8.210 nan 0.000 0.553 88 L N 5.855 127.134 121.223 0.094 0.000 2.298 88 L HA 0.346 4.682 4.340 -0.007 0.000 0.209 88 L C 1.013 177.942 176.870 0.098 0.000 1.084 88 L CA 0.116 55.024 54.840 0.114 0.000 0.816 88 L CB -0.221 41.931 42.059 0.156 0.000 0.967 88 L HN 0.764 nan 8.230 nan 0.000 0.460 89 G N -0.276 108.575 108.800 0.085 0.000 2.632 89 G HA2 0.499 4.454 3.960 -0.007 0.000 0.292 89 G HA3 0.499 4.454 3.960 -0.007 0.000 0.292 89 G C -1.696 173.237 174.900 0.056 0.000 1.465 89 G CA -0.497 44.647 45.100 0.073 0.000 0.824 89 G HN -0.046 nan 8.290 nan 0.000 0.509 90 E N -0.311 119.916 120.200 0.045 0.000 2.248 90 E HA 0.617 4.962 4.350 -0.007 0.000 0.267 90 E C -0.033 176.587 176.600 0.033 0.000 0.877 90 E CA -0.946 55.472 56.400 0.029 0.000 0.759 90 E CB 2.705 32.412 29.700 0.011 0.000 1.182 90 E HN 0.686 nan 8.360 nan 0.000 0.418 91 G N 0.157 108.976 108.800 0.032 0.000 2.932 91 G HA2 0.271 4.226 3.960 -0.007 0.000 0.283 91 G HA3 0.271 4.226 3.960 -0.007 0.000 0.283 91 G C 0.762 175.656 174.900 -0.011 0.000 1.336 91 G CA -0.420 44.703 45.100 0.040 0.000 1.056 91 G HN 0.453 nan 8.290 nan 0.000 0.522 92 S N -1.147 114.526 115.700 -0.046 0.000 2.402 92 S HA -0.006 4.460 4.470 -0.007 0.000 0.229 92 S C 1.277 175.644 174.600 -0.388 0.000 1.021 92 S CA 1.124 59.170 58.200 -0.257 0.000 0.974 92 S CB -0.257 62.713 63.200 -0.382 0.000 0.800 92 S HN 0.358 nan 8.310 nan 0.000 0.484 93 F N 1.991 121.984 119.950 0.072 0.000 2.688 93 F HA 0.424 4.947 4.527 -0.007 0.000 0.310 93 F C 0.874 176.680 175.800 0.009 0.000 1.098 93 F CA -0.203 57.837 58.000 0.066 0.000 1.228 93 F CB 0.732 39.706 39.000 -0.043 0.000 1.042 93 F HN 0.291 nan 8.300 nan 0.000 0.557 94 S N -1.290 114.477 115.700 0.113 0.000 2.565 94 S HA 0.727 5.192 4.470 -0.007 0.000 0.269 94 S C -0.772 173.831 174.600 0.005 0.000 1.153 94 S CA -0.614 57.603 58.200 0.029 0.000 0.835 94 S CB 2.200 65.414 63.200 0.023 0.000 1.122 94 S HN -0.137 nan 8.310 nan 0.000 0.462 95 T N 1.561 116.100 114.554 -0.026 0.000 2.881 95 T HA 0.597 4.943 4.350 -0.007 0.000 0.290 95 T C -0.945 173.760 174.700 0.009 0.000 1.000 95 T CA -0.567 61.529 62.100 -0.007 0.000 0.978 95 T CB 1.504 70.357 68.868 -0.025 0.000 0.997 95 T HN 0.694 nan 8.240 nan 0.000 0.443 96 V N 3.731 123.674 119.914 0.049 0.000 2.370 96 V HA 0.538 4.654 4.120 -0.007 0.000 0.279 96 V C -0.185 175.970 176.094 0.102 0.000 1.029 96 V CA -0.624 61.725 62.300 0.081 0.000 0.870 96 V CB 1.358 33.246 31.823 0.108 0.000 0.984 96 V HN 0.720 nan 8.190 nan 0.000 0.451 97 V N 5.706 125.700 119.914 0.133 0.000 2.604 97 V HA 0.424 4.540 4.120 -0.007 0.000 0.305 97 V C -0.236 175.941 176.094 0.140 0.000 1.043 97 V CA -0.841 61.559 62.300 0.165 0.000 0.888 97 V CB 1.903 33.887 31.823 0.267 0.000 0.995 97 V HN 0.691 nan 8.190 nan 0.000 0.429 98 L N 4.462 125.723 121.223 0.064 0.000 2.410 98 L HA 0.662 4.998 4.340 -0.007 0.000 0.273 98 L C 0.280 177.128 176.870 -0.037 0.000 1.152 98 L CA 0.548 55.343 54.840 -0.074 0.000 0.855 98 L CB 0.385 42.326 42.059 -0.197 0.000 1.129 98 L HN 0.894 nan 8.230 nan 0.000 0.463 99 A N 6.140 128.907 122.820 -0.088 0.000 2.449 99 A HA 0.678 4.994 4.320 -0.007 0.000 0.302 99 A C -0.700 176.897 177.584 0.021 0.000 1.048 99 A CA -0.804 51.147 52.037 -0.143 0.000 0.708 99 A CB 1.062 19.758 19.000 -0.507 0.000 1.274 99 A HN 0.711 nan 8.150 nan 0.000 0.410 100 R N 1.905 122.432 120.500 0.045 0.000 2.246 100 R HA 0.269 4.605 4.340 -0.007 0.000 0.332 100 R C -0.413 175.967 176.300 0.134 0.000 0.974 100 R CA -0.271 55.877 56.100 0.080 0.000 0.837 100 R CB 0.735 31.043 30.300 0.014 0.000 1.145 100 R HN 0.903 nan 8.270 nan 0.000 0.467 101 E N 4.255 124.575 120.200 0.200 0.000 2.376 101 E HA -0.043 4.303 4.350 -0.007 0.000 0.266 101 E C 0.572 177.086 176.600 -0.143 0.000 1.009 101 E CA -0.092 56.246 56.400 -0.102 0.000 0.902 101 E CB 0.826 30.511 29.700 -0.025 0.000 0.972 101 E HN 0.663 nan 8.360 nan 0.000 0.439 102 L N 4.114 125.195 121.223 -0.236 0.000 2.056 102 L HA -0.138 4.198 4.340 -0.007 0.000 0.207 102 L C 2.323 179.122 176.870 -0.119 0.000 1.078 102 L CA 1.264 56.018 54.840 -0.144 0.000 0.749 102 L CB -0.373 41.599 42.059 -0.145 0.000 0.901 102 L HN 0.681 nan 8.230 nan 0.000 0.433 103 A N -0.433 122.295 122.820 -0.153 0.000 2.067 103 A HA -0.143 4.173 4.320 -0.007 0.000 0.219 103 A C 2.233 179.776 177.584 -0.069 0.000 1.158 103 A CA 2.020 53.991 52.037 -0.109 0.000 0.661 103 A CB -0.553 18.369 19.000 -0.130 0.000 0.801 103 A HN 0.529 nan 8.150 nan 0.000 0.452 104 T N -7.698 106.822 114.554 -0.058 0.000 2.954 104 T HA 0.297 4.643 4.350 -0.007 0.000 0.252 104 T C 0.805 175.493 174.700 -0.019 0.000 0.983 104 T CA 1.131 63.217 62.100 -0.023 0.000 0.941 104 T CB 0.384 69.258 68.868 0.010 0.000 1.141 104 T HN 0.724 nan 8.240 nan 0.000 0.500 105 S N 0.261 115.947 115.700 -0.024 0.000 2.765 105 S HA -0.152 4.313 4.470 -0.007 0.000 0.266 105 S C 0.231 174.814 174.600 -0.027 0.000 1.302 105 S CA 0.250 58.437 58.200 -0.021 0.000 1.274 105 S CB -1.338 61.852 63.200 -0.017 0.000 1.559 105 S HN 0.779 nan 8.310 nan 0.000 0.658 106 R N 1.609 122.090 120.500 -0.033 0.000 2.491 106 R HA 0.303 4.639 4.340 -0.007 0.000 0.283 106 R C 0.053 176.256 176.300 -0.163 0.000 1.072 106 R CA 0.159 56.176 56.100 -0.137 0.000 1.048 106 R CB 0.405 30.576 30.300 -0.215 0.000 0.983 106 R HN 0.436 nan 8.270 nan 0.000 0.450 107 E N 2.794 122.854 120.200 -0.234 0.000 2.167 107 E HA 0.137 4.483 4.350 -0.007 0.000 0.284 107 E C -1.062 175.345 176.600 -0.323 0.000 1.016 107 E CA -0.155 56.131 56.400 -0.189 0.000 0.817 107 E CB 0.867 30.486 29.700 -0.134 0.000 1.080 107 E HN 0.371 nan 8.360 nan 0.000 0.397 108 Y N 0.336 120.661 120.300 0.042 0.000 2.509 108 Y HA 0.484 5.030 4.550 -0.007 0.000 0.341 108 Y C 0.191 176.102 175.900 0.018 0.000 1.038 108 Y CA -1.232 56.909 58.100 0.069 0.000 1.089 108 Y CB 1.646 40.185 38.460 0.133 0.000 1.241 108 Y HN 0.492 nan 8.280 nan 0.000 0.468 109 A N 3.697 126.679 122.820 0.271 0.000 2.391 109 A HA 0.533 4.848 4.320 -0.007 0.000 0.316 109 A C -0.594 177.094 177.584 0.175 0.000 1.381 109 A CA -0.419 51.742 52.037 0.207 0.000 0.998 109 A CB -0.860 18.314 19.000 0.291 0.000 1.147 109 A HN 0.715 nan 8.150 nan 0.000 0.545 110 I N 2.624 123.277 120.570 0.139 0.000 2.312 110 I HA 0.163 4.329 4.170 -0.007 0.000 0.291 110 I C 0.577 176.759 176.117 0.109 0.000 1.031 110 I CA -0.260 61.112 61.300 0.121 0.000 1.293 110 I CB 1.235 39.333 38.000 0.163 0.000 1.403 110 I HN 0.608 nan 8.210 nan 0.000 0.484 111 K N 7.877 128.310 120.400 0.055 0.000 2.312 111 K HA 0.469 4.785 4.320 -0.007 0.000 0.287 111 K C -0.817 175.654 176.600 -0.214 0.000 1.062 111 K CA -0.299 55.970 56.287 -0.030 0.000 0.934 111 K CB 0.607 33.112 32.500 0.008 0.000 1.027 111 K HN 0.538 nan 8.250 nan 0.000 0.478 112 I N 6.100 126.535 120.570 -0.225 0.000 2.378 112 I HA 0.290 4.456 4.170 -0.007 0.000 0.291 112 I C -0.997 174.914 176.117 -0.343 0.000 0.992 112 I CA -1.178 59.873 61.300 -0.415 0.000 1.154 112 I CB 1.243 39.016 38.000 -0.379 0.000 1.315 112 I HN 0.403 nan 8.210 nan 0.000 0.448 113 L N 5.704 126.677 121.223 -0.417 0.000 2.409 113 L HA 0.409 4.745 4.340 -0.007 0.000 0.272 113 L C -0.025 176.733 176.870 -0.186 0.000 0.980 113 L CA -0.387 54.308 54.840 -0.241 0.000 0.826 113 L CB 1.764 43.673 42.059 -0.249 0.000 1.268 113 L HN 0.530 nan 8.230 nan 0.000 0.407 114 E N 2.753 122.915 120.200 -0.064 0.000 2.223 114 E HA 0.107 4.452 4.350 -0.007 0.000 0.282 114 E C 0.342 176.962 176.600 0.034 0.000 1.046 114 E CA -0.130 56.258 56.400 -0.020 0.000 0.857 114 E CB 0.948 30.660 29.700 0.020 0.000 1.055 114 E HN 0.533 nan 8.360 nan 0.000 0.409 115 K N 3.509 123.915 120.400 0.011 0.000 2.032 115 K HA -0.207 4.109 4.320 -0.007 0.000 0.209 115 K C 2.120 178.755 176.600 0.057 0.000 1.048 115 K CA 1.294 57.596 56.287 0.026 0.000 0.927 115 K CB -0.010 32.506 32.500 0.026 0.000 0.712 115 K HN 0.431 nan 8.250 nan 0.000 0.441 116 R N 0.182 120.725 120.500 0.071 0.000 2.083 116 R HA -0.225 4.110 4.340 -0.007 0.000 0.237 116 R C 2.333 178.720 176.300 0.146 0.000 1.137 116 R CA 1.929 58.081 56.100 0.088 0.000 0.951 116 R CB -0.298 30.047 30.300 0.074 0.000 0.851 116 R HN 0.279 nan 8.270 nan 0.000 0.434 117 H N 0.182 119.293 119.070 0.067 0.000 2.423 117 H HA 0.002 4.554 4.556 -0.007 0.000 0.297 117 H C 1.823 177.284 175.328 0.221 0.000 1.075 117 H CA 1.768 57.894 56.048 0.129 0.000 1.342 117 H CB -0.086 29.739 29.762 0.106 0.000 1.395 117 H HN 0.229 nan 8.280 nan 0.000 0.530 118 I N -0.475 120.147 120.570 0.087 0.000 2.202 118 I HA -0.240 3.926 4.170 -0.007 0.000 0.242 118 I C 2.166 178.241 176.117 -0.069 0.000 1.091 118 I CA 1.232 62.490 61.300 -0.071 0.000 1.368 118 I CB -0.188 37.779 38.000 -0.055 0.000 1.058 118 I HN 0.233 nan 8.210 nan 0.000 0.410 119 I N 0.649 121.218 120.570 -0.000 0.000 2.179 119 I HA -0.320 3.845 4.170 -0.007 0.000 0.242 119 I C 2.635 178.762 176.117 0.018 0.000 1.088 119 I CA 1.376 62.681 61.300 0.008 0.000 1.357 119 I CB -0.381 37.635 38.000 0.026 0.000 1.051 119 I HN 0.173 nan 8.210 nan 0.000 0.409 120 K N 0.838 121.268 120.400 0.050 0.000 2.074 120 K HA -0.217 4.099 4.320 -0.007 0.000 0.209 120 K C 1.462 178.093 176.600 0.053 0.000 1.048 120 K CA 1.568 57.897 56.287 0.070 0.000 0.926 120 K CB 0.079 32.659 32.500 0.133 0.000 0.713 120 K HN 0.204 nan 8.250 nan 0.000 0.444 121 E N 0.788 121.003 120.200 0.024 0.000 2.444 121 E HA 0.021 4.366 4.350 -0.007 0.000 0.191 121 E C -0.517 176.051 176.600 -0.054 0.000 1.041 121 E CA -0.032 56.379 56.400 0.019 0.000 0.883 121 E CB 0.122 29.894 29.700 0.120 0.000 1.024 121 E HN 0.319 nan 8.360 nan 0.000 0.470 122 N N 1.658 120.331 118.700 -0.045 0.000 2.727 122 N HA -0.164 4.571 4.740 -0.007 0.000 0.251 122 N C 0.311 175.792 175.510 -0.049 0.000 1.040 122 N CA 0.425 53.458 53.050 -0.028 0.000 0.712 122 N CB -0.445 38.049 38.487 0.011 0.000 0.912 122 N HN 0.134 nan 8.380 nan 0.000 0.545 123 K N -0.159 120.150 120.400 -0.151 0.000 2.358 123 K HA 0.207 4.523 4.320 -0.007 0.000 0.200 123 K C 1.782 178.368 176.600 -0.025 0.000 1.030 123 K CA -0.018 56.164 56.287 -0.174 0.000 1.097 123 K CB 0.386 32.495 32.500 -0.652 0.000 0.862 123 K HN 0.086 nan 8.250 nan 0.000 0.534 124 V N 2.237 122.137 119.914 -0.024 0.000 2.278 124 V HA -0.227 3.888 4.120 -0.007 0.000 0.251 124 V C -0.862 175.230 176.094 -0.005 0.000 1.062 124 V CA 2.078 64.373 62.300 -0.009 0.000 1.038 124 V CB -1.307 30.512 31.823 -0.007 0.000 0.646 124 V HN 0.178 nan 8.190 nan 0.000 0.447 125 P HA -0.107 nan 4.420 nan 0.000 0.221 125 P C 1.273 178.471 177.300 -0.169 0.000 1.150 125 P CA 1.370 64.397 63.100 -0.121 0.000 0.800 125 P CB -0.092 31.484 31.700 -0.207 0.000 0.787 126 Y N -0.949 119.288 120.300 -0.105 0.000 2.243 126 Y HA -0.111 4.434 4.550 -0.007 0.000 0.293 126 Y C 2.380 178.236 175.900 -0.073 0.000 1.124 126 Y CA 0.827 58.857 58.100 -0.116 0.000 1.159 126 Y CB -1.170 37.186 38.460 -0.174 0.000 1.008 126 Y HN -0.267 nan 8.280 nan 0.000 0.527 127 V N -1.003 118.968 119.914 0.096 0.000 2.379 127 V HA -0.252 3.864 4.120 -0.007 0.000 0.245 127 V C 2.144 178.310 176.094 0.120 0.000 1.044 127 V CA 2.262 64.632 62.300 0.117 0.000 1.036 127 V CB -1.033 30.841 31.823 0.085 0.000 0.664 127 V HN 0.404 nan 8.190 nan 0.000 0.453 128 T N 0.021 114.606 114.554 0.051 0.000 2.684 128 T HA -0.266 4.080 4.350 -0.007 0.000 0.267 128 T C 2.049 176.730 174.700 -0.031 0.000 1.036 128 T CA 2.057 64.162 62.100 0.009 0.000 1.148 128 T CB -0.296 68.561 68.868 -0.018 0.000 0.863 128 T HN 0.427 nan 8.240 nan 0.000 0.436 129 R N 1.027 121.497 120.500 -0.050 0.000 2.096 129 R HA -0.115 4.221 4.340 -0.007 0.000 0.235 129 R C 2.403 178.678 176.300 -0.042 0.000 1.127 129 R CA 1.809 57.866 56.100 -0.071 0.000 0.968 129 R CB -0.175 30.055 30.300 -0.117 0.000 0.861 129 R HN 0.567 nan 8.270 nan 0.000 0.440 130 E N 0.380 120.587 120.200 0.012 0.000 2.072 130 E HA -0.267 4.079 4.350 -0.007 0.000 0.191 130 E C 2.134 178.706 176.600 -0.047 0.000 0.985 130 E CA 1.215 57.649 56.400 0.056 0.000 0.801 130 E CB -0.089 29.705 29.700 0.156 0.000 0.750 130 E HN 0.343 nan 8.360 nan 0.000 0.452 131 R N 0.336 120.759 120.500 -0.128 0.000 2.066 131 R HA -0.145 4.191 4.340 -0.007 0.000 0.232 131 R C 1.724 177.868 176.300 -0.259 0.000 1.131 131 R CA 1.965 57.844 56.100 -0.368 0.000 0.955 131 R CB -0.134 29.868 30.300 -0.495 0.000 0.851 131 R HN 0.146 nan 8.270 nan 0.000 0.432 132 D N 0.159 120.457 120.400 -0.170 0.000 2.104 132 D HA -0.149 4.487 4.640 -0.007 0.000 0.194 132 D C 1.979 178.182 176.300 -0.161 0.000 0.994 132 D CA 1.450 55.363 54.000 -0.145 0.000 0.830 132 D CB -0.284 40.452 40.800 -0.106 0.000 0.959 132 D HN 0.113 nan 8.370 nan 0.000 0.452 133 V N 0.807 120.627 119.914 -0.158 0.000 2.343 133 V HA -0.235 3.881 4.120 -0.007 0.000 0.247 133 V C 2.497 178.395 176.094 -0.327 0.000 1.051 133 V CA 1.355 63.534 62.300 -0.202 0.000 1.036 133 V CB -0.391 31.351 31.823 -0.136 0.000 0.654 133 V HN 0.230 nan 8.190 nan 0.000 0.451 134 M N -0.500 118.898 119.600 -0.337 0.000 2.229 134 M HA -0.141 4.335 4.480 -0.007 0.000 0.264 134 M C 2.379 178.508 176.300 -0.286 0.000 1.063 134 M CA 1.474 56.544 55.300 -0.382 0.000 1.114 134 M CB -0.398 32.027 32.600 -0.292 0.000 1.387 134 M HN 0.321 nan 8.290 nan 0.000 0.420 135 S N 0.100 115.656 115.700 -0.240 0.000 2.419 135 S HA -0.077 4.388 4.470 -0.007 0.000 0.233 135 S C 1.652 176.156 174.600 -0.161 0.000 1.016 135 S CA 1.053 59.141 58.200 -0.187 0.000 0.974 135 S CB -0.242 62.863 63.200 -0.158 0.000 0.786 135 S HN 0.457 nan 8.310 nan 0.000 0.492 136 R N 0.292 120.686 120.500 -0.177 0.000 2.317 136 R HA 0.240 4.576 4.340 -0.007 0.000 0.208 136 R C -0.366 175.861 176.300 -0.122 0.000 0.914 136 R CA 0.068 56.083 56.100 -0.143 0.000 1.060 136 R CB 0.008 30.218 30.300 -0.150 0.000 1.015 136 R HN 0.320 nan 8.270 nan 0.000 0.498 137 L N 1.456 122.580 121.223 -0.164 0.000 2.260 137 L HA 0.192 4.528 4.340 -0.007 0.000 0.289 137 L C -0.245 176.602 176.870 -0.040 0.000 1.057 137 L CA -0.199 54.581 54.840 -0.099 0.000 0.811 137 L CB 0.974 42.878 42.059 -0.259 0.000 1.184 137 L HN -0.131 nan 8.230 nan 0.000 0.429 138 D N 2.183 122.615 120.400 0.054 0.000 2.772 138 D HA 0.172 4.808 4.640 -0.007 0.000 0.326 138 D C -0.835 175.373 176.300 -0.154 0.000 1.207 138 D CA -0.119 53.859 54.000 -0.036 0.000 0.777 138 D CB 0.269 41.064 40.800 -0.007 0.000 1.169 138 D HN 0.365 nan 8.370 nan 0.000 0.506 139 H N 0.943 119.811 119.070 -0.337 0.000 2.894 139 H HA 0.299 4.850 4.556 -0.007 0.000 0.367 139 H C -2.113 173.024 175.328 -0.318 0.000 1.144 139 H CA -1.588 54.148 56.048 -0.521 0.000 1.180 139 H CB 2.703 31.872 29.762 -0.987 0.000 1.758 139 H HN -0.028 nan 8.280 nan 0.000 0.541 140 P HA -0.082 nan 4.420 nan 0.000 0.225 140 P C 0.778 178.062 177.300 -0.027 0.000 1.148 140 P CA 0.760 63.579 63.100 -0.468 0.000 0.779 140 P CB 0.103 31.130 31.700 -1.120 0.000 0.780 141 F N -1.350 118.695 119.950 0.159 0.000 2.732 141 F HA 0.308 4.830 4.527 -0.008 0.000 0.303 141 F C 0.895 176.494 175.800 -0.335 0.000 1.110 141 F CA -0.813 57.144 58.000 -0.071 0.000 1.355 141 F CB -0.763 38.132 39.000 -0.175 0.000 1.081 141 F HN -0.229 nan 8.300 nan 0.000 0.565 142 F N -1.180 118.909 119.950 0.232 0.000 2.577 142 F HA 0.501 5.024 4.527 -0.007 0.000 0.318 142 F C 0.234 176.116 175.800 0.136 0.000 1.065 142 F CA -1.935 56.180 58.000 0.192 0.000 0.929 142 F CB 1.196 40.280 39.000 0.139 0.000 1.237 142 F HN -0.358 nan 8.300 nan 0.000 0.468 143 V N 0.323 120.462 119.914 0.376 0.000 3.209 143 V HA 0.093 4.209 4.120 -0.007 0.000 0.305 143 V C -0.234 175.931 176.094 0.119 0.000 1.127 143 V CA -0.700 61.748 62.300 0.246 0.000 1.235 143 V CB 0.310 32.292 31.823 0.266 0.000 0.987 143 V HN 0.805 nan 8.190 nan 0.000 0.499 144 K N 2.562 122.991 120.400 0.047 0.000 2.270 144 K HA 0.547 4.862 4.320 -0.007 0.000 0.255 144 K C -1.047 175.427 176.600 -0.209 0.000 0.936 144 K CA -0.852 55.330 56.287 -0.174 0.000 0.809 144 K CB 1.740 34.003 32.500 -0.394 0.000 1.131 144 K HN 0.823 nan 8.250 nan 0.000 0.427 145 L N 6.209 127.281 121.223 -0.252 0.000 2.295 145 L HA 0.193 4.529 4.340 -0.007 0.000 0.288 145 L C -0.319 176.393 176.870 -0.263 0.000 1.079 145 L CA -0.151 54.561 54.840 -0.214 0.000 0.830 145 L CB 0.290 42.214 42.059 -0.225 0.000 1.200 145 L HN 0.919 nan 8.230 nan 0.000 0.438 146 Y N 5.442 125.652 120.300 -0.150 0.000 2.314 146 Y HA 0.031 4.576 4.550 -0.007 0.000 0.294 146 Y C 0.291 176.219 175.900 0.046 0.000 1.119 146 Y CA 0.496 58.572 58.100 -0.041 0.000 1.179 146 Y CB 0.199 38.675 38.460 0.027 0.000 1.025 146 Y HN 0.588 nan 8.280 nan 0.000 0.541 147 F N -2.624 117.420 119.950 0.157 0.000 2.741 147 F HA 0.626 5.148 4.527 -0.007 0.000 0.311 147 F C -0.960 174.914 175.800 0.123 0.000 1.149 147 F CA -1.629 56.453 58.000 0.136 0.000 0.930 147 F CB 0.935 40.044 39.000 0.182 0.000 1.312 147 F HN -0.260 nan 8.300 nan 0.000 0.450 148 T N -0.161 114.655 114.554 0.437 0.000 2.903 148 T HA 0.888 5.234 4.350 -0.007 0.000 0.299 148 T C -1.210 173.767 174.700 0.463 0.000 1.093 148 T CA -0.656 61.657 62.100 0.355 0.000 1.002 148 T CB 2.230 71.219 68.868 0.201 0.000 1.127 148 T HN 1.409 nan 8.240 nan 0.000 0.488 149 F N -0.857 119.336 119.950 0.405 0.000 2.789 149 F HA 0.835 5.357 4.527 -0.007 0.000 0.319 149 F C -1.453 174.558 175.800 0.352 0.000 1.168 149 F CA -1.369 56.799 58.000 0.280 0.000 0.934 149 F CB 1.518 40.617 39.000 0.164 0.000 1.375 149 F HN 0.891 nan 8.300 nan 0.000 0.480 150 Q N 0.239 120.367 119.800 0.546 0.000 2.391 150 Q HA 0.527 4.863 4.340 -0.007 0.000 0.279 150 Q C -2.256 173.988 176.000 0.406 0.000 1.028 150 Q CA -0.942 55.143 55.803 0.471 0.000 0.836 150 Q CB 3.008 31.913 28.738 0.278 0.000 1.414 150 Q HN 0.741 nan 8.270 nan 0.000 0.397 151 D N 0.687 121.337 120.400 0.418 0.000 2.560 151 D HA 0.209 4.845 4.640 -0.007 0.000 0.277 151 D C 0.099 176.510 176.300 0.184 0.000 1.194 151 D CA -0.269 53.890 54.000 0.264 0.000 1.092 151 D CB 0.266 41.223 40.800 0.261 0.000 1.169 151 D HN 0.455 nan 8.370 nan 0.000 0.607 152 D N -0.981 119.499 120.400 0.133 0.000 2.144 152 D HA -0.093 4.543 4.640 -0.007 0.000 0.199 152 D C 1.169 177.518 176.300 0.082 0.000 0.984 152 D CA 1.288 55.344 54.000 0.094 0.000 0.834 152 D CB 0.092 40.934 40.800 0.071 0.000 0.955 152 D HN 0.448 nan 8.370 nan 0.000 0.465 153 E N -0.516 119.735 120.200 0.085 0.000 2.447 153 E HA 0.210 4.556 4.350 -0.007 0.000 0.204 153 E C 0.114 176.727 176.600 0.021 0.000 0.977 153 E CA 0.239 56.668 56.400 0.049 0.000 0.950 153 E CB 0.755 30.476 29.700 0.035 0.000 0.975 153 E HN 0.023 nan 8.360 nan 0.000 0.496 154 K N 0.435 120.859 120.400 0.038 0.000 2.469 154 K HA 0.488 4.804 4.320 -0.007 0.000 0.254 154 K C -1.095 175.444 176.600 -0.102 0.000 0.939 154 K CA -0.513 55.708 56.287 -0.110 0.000 0.812 154 K CB 2.273 34.598 32.500 -0.291 0.000 1.301 154 K HN -0.122 nan 8.250 nan 0.000 0.433 155 L N 2.838 123.901 121.223 -0.267 0.000 2.325 155 L HA 0.468 4.804 4.340 -0.007 0.000 0.279 155 L C -0.958 175.554 176.870 -0.596 0.000 1.054 155 L CA -0.759 53.931 54.840 -0.250 0.000 0.804 155 L CB 0.444 42.342 42.059 -0.269 0.000 1.200 155 L HN 0.520 nan 8.230 nan 0.000 0.436 156 Y N 2.044 122.120 120.300 -0.372 0.000 2.331 156 Y HA 0.495 5.041 4.550 -0.007 0.000 0.334 156 Y C -0.596 175.190 175.900 -0.190 0.000 0.960 156 Y CA -0.733 57.077 58.100 -0.484 0.000 1.130 156 Y CB 1.552 39.419 38.460 -0.988 0.000 1.164 156 Y HN 0.244 nan 8.280 nan 0.000 0.458 157 F N 1.592 121.467 119.950 -0.126 0.000 2.426 157 F HA 0.503 5.025 4.527 -0.007 0.000 0.348 157 F C 0.702 176.350 175.800 -0.254 0.000 1.124 157 F CA -2.121 55.789 58.000 -0.151 0.000 1.008 157 F CB 1.513 40.461 39.000 -0.087 0.000 1.139 157 F HN 0.606 nan 8.300 nan 0.000 0.452 158 G N 5.244 113.764 108.800 -0.468 0.000 2.394 158 G HA2 0.514 4.470 3.960 -0.007 0.000 0.298 158 G HA3 0.514 4.470 3.960 -0.007 0.000 0.298 158 G C -0.530 174.141 174.900 -0.381 0.000 1.087 158 G CA -0.334 44.143 45.100 -1.039 0.000 1.035 158 G HN 0.527 nan 8.290 nan 0.000 0.420 159 L N 1.872 123.111 121.223 0.027 0.000 2.322 159 L HA 0.471 4.807 4.340 -0.007 0.000 0.269 159 L C 0.825 177.956 176.870 0.436 0.000 1.012 159 L CA -1.083 53.903 54.840 0.243 0.000 0.815 159 L CB 1.995 44.181 42.059 0.212 0.000 1.295 159 L HN 0.570 nan 8.230 nan 0.000 0.438 160 S N -0.139 115.860 115.700 0.498 0.000 2.560 160 S HA 0.085 4.551 4.470 -0.007 0.000 0.284 160 S C -0.675 174.135 174.600 0.350 0.000 1.327 160 S CA -0.336 58.148 58.200 0.474 0.000 1.055 160 S CB 0.283 63.742 63.200 0.433 0.000 0.868 160 S HN 0.414 nan 8.310 nan 0.000 0.506 161 Y N 2.137 122.520 120.300 0.137 0.000 2.383 161 Y HA 0.490 5.036 4.550 -0.007 0.000 0.344 161 Y C -0.027 175.936 175.900 0.106 0.000 0.986 161 Y CA -1.664 56.499 58.100 0.105 0.000 1.175 161 Y CB 0.225 38.715 38.460 0.049 0.000 1.152 161 Y HN 0.891 nan 8.280 nan 0.000 0.511 162 A N 7.760 130.451 122.820 -0.214 0.000 2.621 162 A HA 0.235 4.550 4.320 -0.007 0.000 0.329 162 A C 1.446 178.713 177.584 -0.528 0.000 1.458 162 A CA -0.553 51.332 52.037 -0.253 0.000 1.052 162 A CB -0.180 18.806 19.000 -0.023 0.000 1.142 162 A HN 1.006 nan 8.150 nan 0.000 0.523 163 K N 1.861 121.852 120.400 -0.681 0.000 2.113 163 K HA -0.165 4.151 4.320 -0.007 0.000 0.208 163 K C 0.579 177.070 176.600 -0.181 0.000 1.047 163 K CA 1.679 57.604 56.287 -0.603 0.000 0.928 163 K CB 0.043 32.369 32.500 -0.291 0.000 0.716 163 K HN 0.697 nan 8.250 nan 0.000 0.446 164 N N 0.120 118.779 118.700 -0.067 0.000 2.270 164 N HA 0.052 4.787 4.740 -0.007 0.000 0.198 164 N C 0.542 176.143 175.510 0.152 0.000 1.117 164 N CA 0.807 53.909 53.050 0.087 0.000 0.845 164 N CB 0.928 39.500 38.487 0.142 0.000 0.980 164 N HN 0.410 nan 8.380 nan 0.000 0.486 165 G N 1.384 110.228 108.800 0.072 0.000 2.598 165 G HA2 -0.280 3.675 3.960 -0.007 0.000 0.244 165 G HA3 -0.280 3.675 3.960 -0.007 0.000 0.244 165 G C -0.592 174.382 174.900 0.123 0.000 1.302 165 G CA -0.509 44.649 45.100 0.096 0.000 0.903 165 G HN 0.347 nan 8.290 nan 0.000 0.575 166 E N -0.104 120.160 120.200 0.107 0.000 2.398 166 E HA 0.294 4.640 4.350 -0.007 0.000 0.263 166 E C 1.473 178.166 176.600 0.155 0.000 1.046 166 E CA -0.182 56.277 56.400 0.097 0.000 0.908 166 E CB 1.132 30.873 29.700 0.067 0.000 0.963 166 E HN 0.566 nan 8.360 nan 0.000 0.431 167 L N 4.165 125.450 121.223 0.103 0.000 2.131 167 L HA -0.165 4.170 4.340 -0.007 0.000 0.210 167 L C 1.813 178.764 176.870 0.135 0.000 1.092 167 L CA 1.397 56.304 54.840 0.111 0.000 0.759 167 L CB -0.443 41.600 42.059 -0.026 0.000 0.903 167 L HN 0.643 nan 8.230 nan 0.000 0.435 168 L N 0.331 121.595 121.223 0.068 0.000 2.043 168 L HA -0.267 4.069 4.340 -0.007 0.000 0.212 168 L C 2.617 179.522 176.870 0.059 0.000 1.075 168 L CA 2.374 57.245 54.840 0.052 0.000 0.752 168 L CB -0.981 41.103 42.059 0.042 0.000 0.891 168 L HN 0.532 nan 8.230 nan 0.000 0.432 169 K N -1.625 118.797 120.400 0.037 0.000 2.063 169 K HA -0.259 4.057 4.320 -0.007 0.000 0.208 169 K C 2.118 178.644 176.600 -0.124 0.000 1.048 169 K CA 2.145 58.387 56.287 -0.075 0.000 0.928 169 K CB -0.517 31.878 32.500 -0.175 0.000 0.713 169 K HN 0.414 nan 8.250 nan 0.000 0.442 170 Y N 1.104 121.442 120.300 0.064 0.000 2.263 170 Y HA -0.066 4.480 4.550 -0.008 0.000 0.292 170 Y C 2.180 178.214 175.900 0.222 0.000 1.130 170 Y CA 1.074 59.243 58.100 0.115 0.000 1.179 170 Y CB -0.104 38.425 38.460 0.116 0.000 0.998 170 Y HN -0.003 nan 8.280 nan 0.000 0.532 171 I N -0.189 120.573 120.570 0.321 0.000 2.208 171 I HA -0.342 3.824 4.170 -0.007 0.000 0.245 171 I C 2.276 178.475 176.117 0.137 0.000 1.097 171 I CA 1.543 62.961 61.300 0.196 0.000 1.363 171 I CB -0.364 37.636 38.000 -0.001 0.000 1.051 171 I HN 0.191 nan 8.210 nan 0.000 0.413 172 R N 0.751 121.301 120.500 0.083 0.000 2.062 172 R HA -0.148 4.188 4.340 -0.007 0.000 0.226 172 R C 2.329 178.651 176.300 0.037 0.000 1.125 172 R CA 1.221 57.348 56.100 0.046 0.000 0.966 172 R CB -0.277 30.034 30.300 0.019 0.000 0.861 172 R HN 0.232 nan 8.270 nan 0.000 0.433 173 K N 1.773 122.182 120.400 0.016 0.000 2.044 173 K HA -0.160 4.156 4.320 -0.007 0.000 0.210 173 K C 1.833 178.457 176.600 0.040 0.000 1.049 173 K CA 1.936 58.222 56.287 -0.002 0.000 0.927 173 K CB -0.166 32.293 32.500 -0.067 0.000 0.713 173 K HN 0.380 nan 8.250 nan 0.000 0.443 174 I N -4.042 116.584 120.570 0.094 0.000 3.956 174 I HA 0.388 4.554 4.170 -0.007 0.000 0.333 174 I C 1.181 177.364 176.117 0.109 0.000 1.302 174 I CA 0.423 61.780 61.300 0.095 0.000 1.122 174 I CB 0.568 38.622 38.000 0.091 0.000 1.013 174 I HN 0.421 nan 8.210 nan 0.000 0.405 175 G N 2.248 111.114 108.800 0.110 0.000 3.329 175 G HA2 -0.332 3.623 3.960 -0.007 0.000 0.220 175 G HA3 -0.332 3.623 3.960 -0.007 0.000 0.220 175 G C 0.346 175.304 174.900 0.097 0.000 1.358 175 G CA 0.383 45.533 45.100 0.082 0.000 0.856 175 G HN 1.057 nan 8.290 nan 0.000 0.551 176 S N -0.581 115.213 115.700 0.157 0.000 2.567 176 S HA 0.704 5.169 4.470 -0.007 0.000 0.270 176 S C -1.017 173.820 174.600 0.395 0.000 1.152 176 S CA -0.880 57.432 58.200 0.185 0.000 0.835 176 S CB 1.675 64.893 63.200 0.030 0.000 1.115 176 S HN 0.877 nan 8.310 nan 0.000 0.459 177 F N 2.862 122.846 119.950 0.055 0.000 2.384 177 F HA 0.430 4.954 4.527 -0.005 0.000 0.338 177 F C 1.159 177.067 175.800 0.180 0.000 1.103 177 F CA -1.271 56.792 58.000 0.105 0.000 1.157 177 F CB 0.635 39.710 39.000 0.126 0.000 1.167 177 F HN 0.846 nan 8.300 nan 0.000 0.529 178 D N 0.580 121.146 120.400 0.277 0.000 2.312 178 D HA -0.052 4.584 4.640 -0.007 0.000 0.244 178 D C 0.984 177.355 176.300 0.119 0.000 1.328 178 D CA -0.094 54.045 54.000 0.233 0.000 0.965 178 D CB 0.252 41.093 40.800 0.067 0.000 1.140 178 D HN 0.699 nan 8.370 nan 0.000 0.523 179 E N -1.319 118.693 120.200 -0.312 0.000 2.072 179 E HA -0.143 4.203 4.350 -0.007 0.000 0.190 179 E C 1.765 178.249 176.600 -0.193 0.000 0.982 179 E CA 1.151 57.184 56.400 -0.612 0.000 0.803 179 E CB -0.097 29.001 29.700 -1.004 0.000 0.755 179 E HN 0.533 nan 8.360 nan 0.000 0.453 180 T N 0.145 114.610 114.554 -0.148 0.000 2.684 180 T HA -0.207 4.139 4.350 -0.007 0.000 0.267 180 T C 1.965 176.665 174.700 -0.000 0.000 1.036 180 T CA 1.392 63.431 62.100 -0.101 0.000 1.148 180 T CB -0.484 68.316 68.868 -0.114 0.000 0.863 180 T HN 0.345 nan 8.240 nan 0.000 0.436 181 C N 1.373 120.709 119.300 0.060 0.000 2.432 181 C HA -0.072 4.384 4.460 -0.007 0.000 0.277 181 C C 3.079 178.357 174.990 0.480 0.000 1.249 181 C CA 1.101 60.246 59.018 0.212 0.000 1.725 181 C CB -1.453 26.320 27.740 0.054 0.000 2.028 181 C HN 0.603 nan 8.230 nan 0.000 0.477 182 T N 0.416 115.259 114.554 0.482 0.000 2.665 182 T HA -0.261 4.085 4.350 -0.007 0.000 0.268 182 T C 1.967 176.942 174.700 0.458 0.000 1.035 182 T CA 1.792 64.201 62.100 0.516 0.000 1.151 182 T CB -0.372 68.799 68.868 0.505 0.000 0.862 182 T HN 0.568 nan 8.240 nan 0.000 0.438 183 R N -0.271 120.386 120.500 0.262 0.000 2.091 183 R HA -0.098 4.238 4.340 -0.007 0.000 0.238 183 R C 2.259 178.599 176.300 0.067 0.000 1.136 183 R CA 1.539 57.621 56.100 -0.031 0.000 0.959 183 R CB -0.456 29.580 30.300 -0.439 0.000 0.856 183 R HN 0.428 nan 8.270 nan 0.000 0.437 184 F N -0.088 119.806 119.950 -0.093 0.000 2.113 184 F HA -0.158 4.366 4.527 -0.005 0.000 0.297 184 F C 1.445 177.087 175.800 -0.264 0.000 1.103 184 F CA 1.384 59.232 58.000 -0.254 0.000 1.248 184 F CB -0.262 38.502 39.000 -0.395 0.000 0.999 184 F HN 0.007 nan 8.300 nan 0.000 0.475 185 Y N 0.288 120.663 120.300 0.125 0.000 2.263 185 Y HA -0.130 4.415 4.550 -0.008 0.000 0.292 185 Y C 2.661 178.540 175.900 -0.035 0.000 1.130 185 Y CA 1.709 59.820 58.100 0.019 0.000 1.179 185 Y CB -1.213 37.365 38.460 0.198 0.000 0.998 185 Y HN -0.024 nan 8.280 nan 0.000 0.532 186 T N -0.000 114.703 114.554 0.248 0.000 2.652 186 T HA -0.279 4.067 4.350 -0.007 0.000 0.267 186 T C 2.262 177.048 174.700 0.144 0.000 1.039 186 T CA 1.584 63.856 62.100 0.287 0.000 1.153 186 T CB -0.734 68.478 68.868 0.573 0.000 0.863 186 T HN 0.434 nan 8.240 nan 0.000 0.428 187 A N 1.517 124.318 122.820 -0.032 0.000 1.948 187 A HA -0.196 4.120 4.320 -0.007 0.000 0.220 187 A C 2.217 179.657 177.584 -0.240 0.000 1.177 187 A CA 1.770 53.570 52.037 -0.395 0.000 0.636 187 A CB -0.553 17.945 19.000 -0.837 0.000 0.815 187 A HN 0.586 nan 8.150 nan 0.000 0.449 188 E N -0.653 119.310 120.200 -0.395 0.000 2.106 188 E HA -0.111 4.235 4.350 -0.007 0.000 0.192 188 E C 1.879 178.278 176.600 -0.335 0.000 0.984 188 E CA 1.064 57.151 56.400 -0.522 0.000 0.806 188 E CB -0.235 28.894 29.700 -0.952 0.000 0.750 188 E HN 0.733 nan 8.360 nan 0.000 0.458 189 I N 0.620 121.085 120.570 -0.176 0.000 2.315 189 I HA -0.228 3.938 4.170 -0.007 0.000 0.248 189 I C 2.340 178.476 176.117 0.031 0.000 1.117 189 I CA 0.611 61.858 61.300 -0.087 0.000 1.404 189 I CB -0.123 37.866 38.000 -0.018 0.000 1.071 189 I HN -0.047 nan 8.210 nan 0.000 0.419 190 V N 0.351 120.337 119.914 0.120 0.000 2.261 190 V HA -0.283 3.832 4.120 -0.007 0.000 0.246 190 V C 2.531 178.716 176.094 0.151 0.000 1.047 190 V CA 2.315 64.743 62.300 0.214 0.000 1.015 190 V CB -0.740 31.231 31.823 0.247 0.000 0.642 190 V HN 0.405 nan 8.190 nan 0.000 0.446 191 S N 0.623 116.464 115.700 0.234 0.000 2.370 191 S HA -0.239 4.227 4.470 -0.007 0.000 0.226 191 S C 2.229 176.887 174.600 0.096 0.000 1.033 191 S CA 1.529 59.854 58.200 0.208 0.000 1.011 191 S CB -0.671 62.790 63.200 0.435 0.000 0.852 191 S HN 0.664 nan 8.310 nan 0.000 0.457 192 A N 1.778 124.670 122.820 0.120 0.000 1.883 192 A HA -0.044 4.272 4.320 -0.007 0.000 0.217 192 A C 2.179 179.875 177.584 0.187 0.000 1.186 192 A CA 1.342 53.396 52.037 0.027 0.000 0.624 192 A CB -0.858 17.958 19.000 -0.308 0.000 0.822 192 A HN 0.454 nan 8.150 nan 0.000 0.444 193 L N -0.909 120.334 121.223 0.033 0.000 2.083 193 L HA -0.210 4.125 4.340 -0.007 0.000 0.209 193 L C 2.682 179.298 176.870 -0.424 0.000 1.083 193 L CA 1.814 56.567 54.840 -0.145 0.000 0.752 193 L CB -0.582 41.474 42.059 -0.005 0.000 0.899 193 L HN 0.624 nan 8.230 nan 0.000 0.433 194 E N -0.132 119.698 120.200 -0.617 0.000 2.085 194 E HA -0.301 4.045 4.350 -0.007 0.000 0.194 194 E C 2.209 178.583 176.600 -0.376 0.000 0.994 194 E CA 1.594 57.398 56.400 -0.993 0.000 0.801 194 E CB -0.202 29.028 29.700 -0.784 0.000 0.743 194 E HN 0.463 nan 8.360 nan 0.000 0.453 195 Y N 0.990 121.125 120.300 -0.275 0.000 2.145 195 Y HA -0.200 4.346 4.550 -0.007 0.000 0.286 195 Y C 2.076 177.880 175.900 -0.161 0.000 1.145 195 Y CA 1.529 59.525 58.100 -0.174 0.000 1.148 195 Y CB -0.252 38.077 38.460 -0.218 0.000 0.981 195 Y HN 0.075 nan 8.280 nan 0.000 0.507 196 L N -0.419 120.739 121.223 -0.109 0.000 2.027 196 L HA -0.268 4.068 4.340 -0.007 0.000 0.206 196 L C 2.171 178.976 176.870 -0.108 0.000 1.074 196 L CA 2.194 56.912 54.840 -0.204 0.000 0.745 196 L CB -0.671 41.366 42.059 -0.037 0.000 0.898 196 L HN 0.437 nan 8.230 nan 0.000 0.433 197 H N -1.592 117.443 119.070 -0.059 0.000 2.495 197 H HA -0.072 4.480 4.556 -0.007 0.000 0.287 197 H C 2.088 177.368 175.328 -0.079 0.000 1.033 197 H CA 0.418 56.459 56.048 -0.011 0.000 1.307 197 H CB 0.010 29.848 29.762 0.127 0.000 1.401 197 H HN 0.460 nan 8.280 nan 0.000 0.555 198 G N 1.273 110.034 108.800 -0.064 0.000 2.448 198 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.219 198 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.219 198 G C 1.250 176.057 174.900 -0.156 0.000 1.127 198 G CA 0.492 45.518 45.100 -0.123 0.000 0.766 198 G HN 0.384 nan 8.290 nan 0.000 0.552 199 K N 0.127 120.394 120.400 -0.220 0.000 2.387 199 K HA 0.315 4.631 4.320 -0.007 0.000 0.198 199 K C 1.297 177.828 176.600 -0.114 0.000 1.022 199 K CA 0.276 56.438 56.287 -0.209 0.000 1.128 199 K CB 0.591 32.897 32.500 -0.324 0.000 0.853 199 K HN 0.250 nan 8.250 nan 0.000 0.523 200 G N 2.257 111.025 108.800 -0.054 0.000 2.176 200 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.252 200 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.252 200 G C -0.050 174.847 174.900 -0.006 0.000 1.024 200 G CA 0.004 45.090 45.100 -0.023 0.000 0.755 200 G HN 0.310 nan 8.290 nan 0.000 0.507 201 I N -0.101 120.486 120.570 0.028 0.000 2.441 201 I HA 0.610 4.776 4.170 -0.007 0.000 0.295 201 I C 0.369 176.604 176.117 0.196 0.000 0.994 201 I CA -1.100 60.238 61.300 0.063 0.000 1.144 201 I CB 1.771 39.779 38.000 0.014 0.000 1.314 201 I HN -0.020 nan 8.210 nan 0.000 0.445 202 I N 4.731 125.401 120.570 0.166 0.000 2.433 202 I HA 0.211 4.377 4.170 -0.007 0.000 0.292 202 I C 0.976 177.218 176.117 0.207 0.000 1.001 202 I CA -0.429 61.008 61.300 0.228 0.000 1.119 202 I CB 1.917 39.986 38.000 0.115 0.000 1.289 202 I HN 0.672 nan 8.210 nan 0.000 0.438 203 H N 5.752 124.923 119.070 0.169 0.000 2.317 203 H HA 0.087 4.638 4.556 -0.007 0.000 0.304 203 H C 1.139 176.478 175.328 0.019 0.000 1.067 203 H CA 1.731 57.801 56.048 0.037 0.000 1.352 203 H CB 0.485 30.244 29.762 -0.005 0.000 1.398 203 H HN 0.646 nan 8.280 nan 0.000 0.510 204 R N -0.671 119.996 120.500 0.277 0.000 3.728 204 R HA -0.161 4.175 4.340 -0.007 0.000 0.478 204 R C -0.632 175.899 176.300 0.385 0.000 0.932 204 R CA 1.169 57.426 56.100 0.262 0.000 1.317 204 R CB -1.202 29.180 30.300 0.136 0.000 1.987 204 R HN 0.386 nan 8.270 nan 0.000 0.509 205 D N -0.431 120.272 120.400 0.504 0.000 2.996 205 D HA 0.134 4.770 4.640 -0.007 0.000 0.343 205 D C -1.132 175.331 176.300 0.271 0.000 1.574 205 D CA -0.391 53.860 54.000 0.418 0.000 0.773 205 D CB 0.342 41.361 40.800 0.366 0.000 1.241 205 D HN 0.031 nan 8.370 nan 0.000 0.469 206 L N 2.190 123.469 121.223 0.092 0.000 2.455 206 L HA 0.298 4.634 4.340 -0.007 0.000 0.272 206 L C 0.098 176.805 176.870 -0.273 0.000 1.174 206 L CA 0.958 55.654 54.840 -0.239 0.000 0.869 206 L CB -0.064 41.882 42.059 -0.188 0.000 1.130 206 L HN 0.194 nan 8.230 nan 0.000 0.474 207 K N 2.849 123.044 120.400 -0.341 0.000 2.642 207 K HA 0.426 4.742 4.320 -0.007 0.000 0.290 207 K C -2.758 173.664 176.600 -0.298 0.000 1.006 207 K CA -1.498 54.464 56.287 -0.542 0.000 0.869 207 K CB 0.585 32.710 32.500 -0.626 0.000 1.499 207 K HN 0.006 nan 8.250 nan 0.000 0.403 208 P HA -0.155 nan 4.420 nan 0.000 0.219 208 P C 0.286 177.553 177.300 -0.055 0.000 1.146 208 P CA 1.334 64.365 63.100 -0.116 0.000 0.808 208 P CB 0.168 31.828 31.700 -0.066 0.000 0.779 209 E N -0.980 119.195 120.200 -0.042 0.000 2.150 209 E HA -0.127 4.219 4.350 -0.007 0.000 0.193 209 E C 1.571 178.181 176.600 0.017 0.000 0.985 209 E CA 0.947 57.354 56.400 0.011 0.000 0.814 209 E CB -0.716 29.006 29.700 0.038 0.000 0.752 209 E HN 0.230 nan 8.360 nan 0.000 0.466 210 N N -0.139 118.551 118.700 -0.018 0.000 2.422 210 N HA 0.077 4.813 4.740 -0.007 0.000 0.181 210 N C -0.277 175.218 175.510 -0.026 0.000 1.080 210 N CA 0.313 53.361 53.050 -0.002 0.000 0.893 210 N CB 0.466 38.934 38.487 -0.032 0.000 0.973 210 N HN 0.167 nan 8.380 nan 0.000 0.456 211 I N 2.187 122.724 120.570 -0.055 0.000 2.307 211 I HA 0.186 4.352 4.170 -0.007 0.000 0.287 211 I C -0.114 175.994 176.117 -0.015 0.000 1.054 211 I CA -0.292 60.971 61.300 -0.061 0.000 1.218 211 I CB 0.597 38.537 38.000 -0.100 0.000 1.398 211 I HN -0.247 nan 8.210 nan 0.000 0.475 212 L N 6.434 127.667 121.223 0.016 0.000 2.416 212 L HA 0.561 4.897 4.340 -0.007 0.000 0.262 212 L C -0.390 176.498 176.870 0.031 0.000 1.093 212 L CA -0.872 53.994 54.840 0.043 0.000 0.801 212 L CB 1.137 43.239 42.059 0.071 0.000 1.191 212 L HN 0.418 nan 8.230 nan 0.000 0.459 213 L N 1.797 123.042 121.223 0.037 0.000 2.325 213 L HA 0.344 4.680 4.340 -0.007 0.000 0.281 213 L C -0.324 176.559 176.870 0.023 0.000 1.004 213 L CA -0.696 54.155 54.840 0.019 0.000 0.823 213 L CB 1.574 43.593 42.059 -0.066 0.000 1.236 213 L HN 0.675 nan 8.230 nan 0.000 0.415 214 N N 0.994 119.724 118.700 0.049 0.000 2.418 214 N HA 0.058 4.793 4.740 -0.007 0.000 0.283 214 N C 0.788 176.309 175.510 0.019 0.000 1.267 214 N CA -0.547 52.512 53.050 0.015 0.000 0.975 214 N CB 0.282 38.804 38.487 0.059 0.000 1.167 214 N HN 0.650 nan 8.380 nan 0.000 0.581 215 E N -1.591 118.610 120.200 0.001 0.000 2.209 215 E HA -0.243 4.103 4.350 -0.007 0.000 0.196 215 E C 0.008 176.629 176.600 0.034 0.000 0.993 215 E CA 1.456 57.862 56.400 0.010 0.000 0.819 215 E CB -0.313 29.393 29.700 0.010 0.000 0.745 215 E HN 0.516 nan 8.360 nan 0.000 0.477 216 D N 0.008 120.456 120.400 0.079 0.000 2.355 216 D HA 0.006 4.642 4.640 -0.007 0.000 0.218 216 D C 0.486 176.785 176.300 -0.001 0.000 1.004 216 D CA 0.449 54.505 54.000 0.093 0.000 0.880 216 D CB 0.322 41.281 40.800 0.266 0.000 0.911 216 D HN 0.141 nan 8.370 nan 0.000 0.528 217 M N -0.111 119.493 119.600 0.008 0.000 2.976 217 M HA -0.192 4.284 4.480 -0.007 0.000 0.209 217 M C -0.485 175.837 176.300 0.036 0.000 0.579 217 M CA 0.665 55.946 55.300 -0.031 0.000 0.783 217 M CB -2.349 30.192 32.600 -0.098 0.000 2.807 217 M HN 0.230 nan 8.290 nan 0.000 0.362 218 H N 0.960 120.148 119.070 0.196 0.000 2.551 218 H HA 0.585 5.136 4.556 -0.007 0.000 0.358 218 H C 0.841 176.267 175.328 0.163 0.000 1.151 218 H CA -0.162 56.032 56.048 0.244 0.000 1.374 218 H CB 0.963 30.922 29.762 0.329 0.000 1.473 218 H HN 0.561 nan 8.280 nan 0.000 0.574 219 I N -0.172 120.493 120.570 0.157 0.000 2.779 219 I HA 0.210 4.375 4.170 -0.007 0.000 0.285 219 I C 0.033 176.183 176.117 0.055 0.000 1.134 219 I CA -0.289 61.021 61.300 0.017 0.000 1.398 219 I CB 0.671 38.575 38.000 -0.161 0.000 1.404 219 I HN 0.439 nan 8.210 nan 0.000 0.587 220 Q N 5.829 125.650 119.800 0.035 0.000 2.350 220 Q HA 0.479 4.815 4.340 -0.007 0.000 0.255 220 Q C -1.631 174.393 176.000 0.041 0.000 0.951 220 Q CA -0.582 55.263 55.803 0.069 0.000 0.751 220 Q CB 1.639 30.453 28.738 0.127 0.000 1.296 220 Q HN 0.812 nan 8.270 nan 0.000 0.453 221 I N 2.859 123.409 120.570 -0.033 0.000 2.441 221 I HA 0.263 4.429 4.170 -0.007 0.000 0.287 221 I C 0.478 176.806 176.117 0.350 0.000 1.049 221 I CA 0.179 61.499 61.300 0.033 0.000 1.381 221 I CB 1.604 39.511 38.000 -0.155 0.000 1.409 221 I HN 0.592 nan 8.210 nan 0.000 0.523 222 T N 2.989 117.714 114.554 0.286 0.000 2.645 222 T HA 0.287 4.633 4.350 -0.007 0.000 0.273 222 T C -1.095 173.768 174.700 0.272 0.000 0.960 222 T CA -0.240 62.108 62.100 0.413 0.000 1.051 222 T CB 1.106 70.155 68.868 0.301 0.000 1.366 222 T HN 0.708 nan 8.240 nan 0.000 0.536 223 D N -0.048 120.532 120.400 0.300 0.000 3.515 223 D HA -0.141 4.494 4.640 -0.007 0.000 0.247 223 D C -0.519 175.718 176.300 -0.106 0.000 1.084 223 D CA 0.465 54.557 54.000 0.154 0.000 1.030 223 D CB -1.405 39.471 40.800 0.126 0.000 0.946 223 D HN 0.442 nan 8.370 nan 0.000 0.420 224 F N -0.209 119.756 119.950 0.024 0.000 2.639 224 F HA 0.348 4.871 4.527 -0.008 0.000 0.300 224 F C 2.256 177.996 175.800 -0.101 0.000 1.109 224 F CA 0.165 58.106 58.000 -0.099 0.000 1.335 224 F CB 0.824 39.803 39.000 -0.034 0.000 1.014 224 F HN 0.356 nan 8.300 nan 0.000 0.537 225 G N -0.331 108.491 108.800 0.037 0.000 2.598 225 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.215 225 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.215 225 G C 1.489 176.350 174.900 -0.065 0.000 1.131 225 G CA 1.354 46.473 45.100 0.031 0.000 0.785 225 G HN 0.384 nan 8.290 nan 0.000 0.539 226 T N -2.816 111.593 114.554 -0.242 0.000 3.044 226 T HA 0.644 4.990 4.350 -0.007 0.000 0.260 226 T C 1.064 175.514 174.700 -0.416 0.000 1.019 226 T CA 0.385 62.178 62.100 -0.512 0.000 0.921 226 T CB 0.586 68.993 68.868 -0.769 0.000 1.053 226 T HN 0.294 nan 8.240 nan 0.000 0.533 227 A N 1.317 123.985 122.820 -0.253 0.000 2.346 227 A HA 0.685 5.001 4.320 -0.007 0.000 0.252 227 A C 0.104 177.630 177.584 -0.097 0.000 1.089 227 A CA -0.429 51.519 52.037 -0.147 0.000 0.797 227 A CB 0.387 19.402 19.000 0.026 0.000 1.047 227 A HN 0.387 nan 8.150 nan 0.000 0.494 228 K N 0.173 120.548 120.400 -0.042 0.000 2.427 228 K HA 0.553 4.869 4.320 -0.007 0.000 0.252 228 K C -1.618 174.969 176.600 -0.021 0.000 0.931 228 K CA -0.345 55.913 56.287 -0.047 0.000 0.793 228 K CB 1.860 34.340 32.500 -0.034 0.000 1.211 228 K HN 0.400 nan 8.250 nan 0.000 0.426 229 V N 5.723 125.611 119.914 -0.043 0.000 2.370 229 V HA 0.402 4.517 4.120 -0.007 0.000 0.279 229 V C -0.111 175.959 176.094 -0.040 0.000 1.029 229 V CA -0.886 61.390 62.300 -0.040 0.000 0.870 229 V CB 0.874 32.663 31.823 -0.056 0.000 0.984 229 V HN 0.628 nan 8.190 nan 0.000 0.451 230 L N 4.579 125.783 121.223 -0.032 0.000 2.349 230 L HA 0.359 4.695 4.340 -0.007 0.000 0.275 230 L C 1.223 178.071 176.870 -0.037 0.000 1.115 230 L CA 0.065 54.885 54.840 -0.033 0.000 0.820 230 L CB 1.072 43.114 42.059 -0.029 0.000 1.135 230 L HN 0.883 nan 8.230 nan 0.000 0.445 243 V N 1.758 121.308 119.914 -0.606 0.000 3.360 243 V HA 0.257 4.373 4.120 -0.007 0.000 0.481 243 V C 0.541 175.773 176.094 -1.436 0.000 0.682 243 V CA 0.917 62.774 62.300 -0.738 0.000 2.023 243 V CB -1.892 29.664 31.823 -0.446 0.000 2.472 243 V HN 1.425 nan 8.190 nan 0.000 0.501 244 G N 3.788 112.244 108.800 -0.574 0.000 3.142 244 G HA2 0.653 4.609 3.960 -0.007 0.000 0.178 244 G HA3 0.653 4.609 3.960 -0.007 0.000 0.178 244 G C 0.447 175.357 174.900 0.015 0.000 1.941 244 G CA 0.631 45.663 45.100 -0.113 0.000 0.902 244 G HN 1.798 nan 8.290 nan 0.000 0.517 245 T N 0.858 115.524 114.554 0.188 0.000 2.795 245 T HA 0.505 4.850 4.350 -0.007 0.000 0.282 245 T C 1.399 176.232 174.700 0.221 0.000 0.980 245 T CA 0.192 62.424 62.100 0.220 0.000 1.012 245 T CB 1.636 70.702 68.868 0.330 0.000 0.936 245 T HN 0.536 nan 8.240 nan 0.000 0.457 246 A N 2.990 125.904 122.820 0.157 0.000 1.873 246 A HA -0.204 4.112 4.320 -0.007 0.000 0.218 246 A C 2.103 179.746 177.584 0.098 0.000 1.193 246 A CA 1.703 53.844 52.037 0.173 0.000 0.629 246 A CB -0.698 18.264 19.000 -0.064 0.000 0.826 246 A HN 0.792 nan 8.150 nan 0.000 0.447 247 Q N -1.726 118.033 119.800 -0.068 0.000 2.364 247 Q HA -0.116 4.220 4.340 -0.007 0.000 0.209 247 Q C 0.886 176.676 176.000 -0.350 0.000 0.977 247 Q CA 1.573 57.198 55.803 -0.296 0.000 0.885 247 Q CB -0.352 28.033 28.738 -0.589 0.000 0.941 247 Q HN 0.911 nan 8.270 nan 0.000 0.464 248 Y N -1.892 118.540 120.300 0.220 0.000 2.500 248 Y HA 0.273 4.819 4.550 -0.007 0.000 0.246 248 Y C 0.235 176.306 175.900 0.285 0.000 1.146 248 Y CA -0.695 57.574 58.100 0.281 0.000 1.230 248 Y CB 0.880 39.465 38.460 0.209 0.000 1.214 248 Y HN -0.224 nan 8.280 nan 0.000 0.526 249 V N 2.538 122.594 119.914 0.236 0.000 2.599 249 V HA 0.002 4.117 4.120 -0.007 0.000 0.300 249 V C 0.640 176.555 176.094 -0.297 0.000 1.034 249 V CA -0.317 61.991 62.300 0.014 0.000 1.115 249 V CB 0.604 32.394 31.823 -0.055 0.000 0.934 249 V HN 0.418 nan 8.190 nan 0.000 0.485 250 S N 6.014 121.401 115.700 -0.523 0.000 2.601 250 S HA 0.356 4.822 4.470 -0.007 0.000 0.271 250 S C -1.765 172.322 174.600 -0.855 0.000 1.305 250 S CA -1.207 56.292 58.200 -1.169 0.000 1.022 250 S CB 1.289 64.061 63.200 -0.715 0.000 0.940 250 S HN 0.534 nan 8.310 nan 0.000 0.525 251 P HA -0.164 nan 4.420 nan 0.000 0.216 251 P C 1.626 178.685 177.300 -0.401 0.000 1.150 251 P CA 1.291 64.028 63.100 -0.606 0.000 0.837 251 P CB -0.099 31.279 31.700 -0.536 0.000 0.786 252 E N -0.050 119.943 120.200 -0.345 0.000 2.204 252 E HA -0.180 4.166 4.350 -0.007 0.000 0.195 252 E C 1.822 178.298 176.600 -0.206 0.000 0.990 252 E CA 1.072 57.341 56.400 -0.219 0.000 0.821 252 E CB -1.184 28.422 29.700 -0.157 0.000 0.750 252 E HN 0.198 nan 8.360 nan 0.000 0.477 253 L N 0.819 121.891 121.223 -0.251 0.000 2.179 253 L HA 0.044 4.379 4.340 -0.007 0.000 0.208 253 L C 2.238 178.943 176.870 -0.275 0.000 1.096 253 L CA 1.158 55.865 54.840 -0.222 0.000 0.779 253 L CB -0.254 41.675 42.059 -0.217 0.000 0.922 253 L HN 0.082 nan 8.230 nan 0.000 0.443 254 L N -1.662 119.349 121.223 -0.353 0.000 2.554 254 L HA -0.001 4.335 4.340 -0.007 0.000 0.226 254 L C 1.639 178.355 176.870 -0.257 0.000 1.137 254 L CA 0.558 55.166 54.840 -0.386 0.000 0.863 254 L CB -0.648 41.121 42.059 -0.484 0.000 0.985 254 L HN 0.230 nan 8.230 nan 0.000 0.451 255 T N -1.319 113.108 114.554 -0.212 0.000 3.348 255 T HA 0.004 4.349 4.350 -0.007 0.000 0.233 255 T C 1.327 175.957 174.700 -0.116 0.000 0.960 255 T CA 0.243 62.253 62.100 -0.151 0.000 1.343 255 T CB 0.145 68.928 68.868 -0.140 0.000 1.068 255 T HN 0.081 nan 8.240 nan 0.000 0.410 256 E N 1.136 121.271 120.200 -0.108 0.000 2.502 256 E HA 0.199 4.545 4.350 -0.007 0.000 0.194 256 E C 0.424 176.979 176.600 -0.075 0.000 1.062 256 E CA -0.010 56.342 56.400 -0.079 0.000 0.867 256 E CB -0.009 29.650 29.700 -0.067 0.000 0.888 256 E HN 0.305 nan 8.360 nan 0.000 0.510 257 K N 0.320 120.662 120.400 -0.097 0.000 3.035 257 K HA -0.218 4.098 4.320 -0.007 0.000 0.262 257 K C -0.507 176.061 176.600 -0.054 0.000 1.024 257 K CA 0.372 56.609 56.287 -0.083 0.000 0.748 257 K CB -1.181 31.282 32.500 -0.061 0.000 1.247 257 K HN 0.124 nan 8.250 nan 0.000 0.482 258 S N -1.165 114.497 115.700 -0.064 0.000 2.747 258 S HA 0.907 5.373 4.470 -0.007 0.000 0.300 258 S C -1.234 173.346 174.600 -0.034 0.000 1.121 258 S CA -0.118 58.057 58.200 -0.042 0.000 0.995 258 S CB 1.823 64.994 63.200 -0.048 0.000 1.113 258 S HN 0.517 nan 8.310 nan 0.000 0.547 259 A N 0.712 123.523 122.820 -0.015 0.000 2.532 259 A HA 0.637 4.952 4.320 -0.007 0.000 0.296 259 A C -0.574 177.010 177.584 -0.001 0.000 1.058 259 A CA -0.646 51.394 52.037 0.004 0.000 0.729 259 A CB 0.022 19.050 19.000 0.046 0.000 1.285 259 A HN 1.394 nan 8.150 nan 0.000 0.396 260 C N 0.453 119.752 119.300 -0.002 0.000 3.340 260 C HA 0.660 5.115 4.460 -0.007 0.000 0.333 260 C C 1.336 176.294 174.990 -0.053 0.000 1.464 260 C CA -0.747 58.254 59.018 -0.029 0.000 1.337 260 C CB 0.900 28.620 27.740 -0.034 0.000 1.740 260 C HN 0.987 nan 8.230 nan 0.000 0.450 261 K N 0.844 121.148 120.400 -0.160 0.000 2.113 261 K HA -0.130 4.186 4.320 -0.007 0.000 0.208 261 K C 2.202 178.725 176.600 -0.128 0.000 1.047 261 K CA 2.033 58.075 56.287 -0.408 0.000 0.928 261 K CB -0.404 31.741 32.500 -0.591 0.000 0.716 261 K HN 0.616 nan 8.250 nan 0.000 0.446 262 S N 0.809 116.489 115.700 -0.033 0.000 2.402 262 S HA -0.153 4.313 4.470 -0.007 0.000 0.233 262 S C 1.963 176.651 174.600 0.147 0.000 1.030 262 S CA 1.489 59.727 58.200 0.064 0.000 1.003 262 S CB -0.187 63.043 63.200 0.050 0.000 0.813 262 S HN 0.287 nan 8.310 nan 0.000 0.477 263 S N 1.486 117.256 115.700 0.116 0.000 2.370 263 S HA -0.138 4.327 4.470 -0.007 0.000 0.226 263 S C 1.512 176.269 174.600 0.263 0.000 1.033 263 S CA 1.303 59.599 58.200 0.159 0.000 1.011 263 S CB -0.495 62.765 63.200 0.099 0.000 0.852 263 S HN 0.500 nan 8.310 nan 0.000 0.457 264 D N 1.416 121.979 120.400 0.271 0.000 2.144 264 D HA -0.012 4.624 4.640 -0.007 0.000 0.199 264 D C 1.842 178.327 176.300 0.309 0.000 0.984 264 D CA 0.694 54.891 54.000 0.328 0.000 0.834 264 D CB -0.322 40.768 40.800 0.483 0.000 0.955 264 D HN 0.319 nan 8.370 nan 0.000 0.465 265 L N -0.150 121.254 121.223 0.301 0.000 2.093 265 L HA -0.096 4.239 4.340 -0.007 0.000 0.208 265 L C 2.499 179.506 176.870 0.229 0.000 1.085 265 L CA 0.620 55.602 54.840 0.236 0.000 0.755 265 L CB -0.275 41.886 42.059 0.171 0.000 0.904 265 L HN 0.237 nan 8.230 nan 0.000 0.435 266 W N 1.528 122.890 121.300 0.104 0.000 2.333 266 W HA -0.293 4.363 4.660 -0.007 0.000 0.316 266 W C 2.416 179.013 176.519 0.130 0.000 1.215 266 W CA 2.104 59.509 57.345 0.099 0.000 1.278 266 W CB -0.218 29.288 29.460 0.078 0.000 1.154 266 W HN 0.183 nan 8.180 nan 0.000 0.486 267 A N 0.911 123.983 122.820 0.421 0.000 1.978 267 A HA -0.234 4.081 4.320 -0.007 0.000 0.220 267 A C 1.991 179.667 177.584 0.153 0.000 1.170 267 A CA 1.881 54.116 52.037 0.329 0.000 0.636 267 A CB -1.165 18.009 19.000 0.289 0.000 0.810 267 A HN 0.394 nan 8.150 nan 0.000 0.448 268 L N 0.107 121.408 121.223 0.129 0.000 2.046 268 L HA -0.010 4.325 4.340 -0.007 0.000 0.208 268 L C 2.341 179.246 176.870 0.058 0.000 1.077 268 L CA 2.351 57.250 54.840 0.098 0.000 0.747 268 L CB -1.082 41.061 42.059 0.140 0.000 0.896 268 L HN 0.273 nan 8.230 nan 0.000 0.432 269 G N -1.061 107.726 108.800 -0.022 0.000 2.440 269 G HA2 -0.287 3.668 3.960 -0.007 0.000 0.218 269 G HA3 -0.287 3.668 3.960 -0.007 0.000 0.218 269 G C 1.549 176.374 174.900 -0.125 0.000 1.154 269 G CA 1.084 46.115 45.100 -0.114 0.000 0.767 269 G HN 0.556 nan 8.290 nan 0.000 0.552 270 C N 0.261 119.471 119.300 -0.150 0.000 2.446 270 C HA 0.088 4.544 4.460 -0.007 0.000 0.277 270 C C 2.831 177.906 174.990 0.142 0.000 1.275 270 C CA 0.387 59.375 59.018 -0.050 0.000 1.727 270 C CB -0.974 26.851 27.740 0.142 0.000 2.010 270 C HN 0.469 nan 8.230 nan 0.000 0.486 271 I N 0.684 121.337 120.570 0.137 0.000 2.252 271 I HA -0.177 3.988 4.170 -0.007 0.000 0.245 271 I C 2.335 178.500 176.117 0.080 0.000 1.102 271 I CA 1.551 62.909 61.300 0.096 0.000 1.385 271 I CB -0.361 37.646 38.000 0.011 0.000 1.064 271 I HN 0.303 nan 8.210 nan 0.000 0.414 272 I N -0.133 120.500 120.570 0.105 0.000 2.142 272 I HA -0.367 3.798 4.170 -0.007 0.000 0.240 272 I C 2.652 178.872 176.117 0.171 0.000 1.078 272 I CA 1.795 63.168 61.300 0.121 0.000 1.343 272 I CB -0.576 37.500 38.000 0.126 0.000 1.046 272 I HN 0.202 nan 8.210 nan 0.000 0.405 273 Y N 1.480 121.856 120.300 0.127 0.000 2.102 273 Y HA -0.398 4.148 4.550 -0.007 0.000 0.280 273 Y C 2.802 178.777 175.900 0.126 0.000 1.178 273 Y CA 2.331 60.574 58.100 0.238 0.000 1.146 273 Y CB -0.315 38.109 38.460 -0.060 0.000 0.968 273 Y HN 0.187 nan 8.280 nan 0.000 0.504 274 Q N -0.079 119.857 119.800 0.227 0.000 2.119 274 Q HA -0.168 4.167 4.340 -0.007 0.000 0.201 274 Q C 2.221 178.168 176.000 -0.088 0.000 0.972 274 Q CA 1.656 57.521 55.803 0.103 0.000 0.847 274 Q CB -0.199 28.625 28.738 0.144 0.000 0.903 274 Q HN 0.634 nan 8.270 nan 0.000 0.433 275 L N -0.292 120.839 121.223 -0.153 0.000 2.079 275 L HA -0.194 4.142 4.340 -0.007 0.000 0.210 275 L C 2.269 178.995 176.870 -0.240 0.000 1.081 275 L CA 0.899 55.528 54.840 -0.352 0.000 0.752 275 L CB -0.299 41.565 42.059 -0.326 0.000 0.896 275 L HN 0.161 nan 8.230 nan 0.000 0.433 276 V N -0.695 119.062 119.914 -0.263 0.000 2.426 276 V HA -0.042 4.074 4.120 -0.007 0.000 0.242 276 V C 2.510 178.308 176.094 -0.493 0.000 1.036 276 V CA 1.487 63.497 62.300 -0.482 0.000 1.044 276 V CB -0.400 30.734 31.823 -1.149 0.000 0.688 276 V HN 0.397 nan 8.190 nan 0.000 0.462 277 A N -0.744 121.821 122.820 -0.426 0.000 1.975 277 A HA 0.348 4.663 4.320 -0.007 0.000 0.215 277 A C 2.130 179.624 177.584 -0.150 0.000 1.170 277 A CA 1.636 53.487 52.037 -0.310 0.000 0.656 277 A CB -0.318 18.372 19.000 -0.516 0.000 0.821 277 A HN 1.127 nan 8.150 nan 0.000 0.449 278 G N -2.240 106.494 108.800 -0.110 0.000 2.232 278 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.226 278 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.226 278 G C 0.074 174.980 174.900 0.009 0.000 0.996 278 G CA 0.226 45.303 45.100 -0.037 0.000 0.626 278 G HN 0.520 nan 8.290 nan 0.000 0.509 279 L N 0.560 121.811 121.223 0.046 0.000 2.327 279 L HA 0.583 4.918 4.340 -0.007 0.000 0.258 279 L C -2.439 174.545 176.870 0.191 0.000 1.024 279 L CA -2.631 52.267 54.840 0.097 0.000 0.825 279 L CB 2.394 44.504 42.059 0.086 0.000 1.386 279 L HN -0.155 nan 8.230 nan 0.000 0.417 280 P HA 0.141 nan 4.420 nan 0.000 0.272 280 P C -2.262 174.916 177.300 -0.204 0.000 1.230 280 P CA -1.118 61.985 63.100 0.004 0.000 0.788 280 P CB 0.123 31.732 31.700 -0.151 0.000 0.949 281 P HA -0.026 nan 4.420 nan 0.000 0.216 281 P C -0.278 176.401 177.300 -1.036 0.000 1.153 281 P CA 1.314 63.492 63.100 -1.537 0.000 0.844 281 P CB -0.008 30.314 31.700 -2.296 0.000 0.787 282 F N 0.346 120.078 119.950 -0.363 0.000 2.361 282 F HA 0.446 4.969 4.527 -0.007 0.000 0.364 282 F C 0.965 176.665 175.800 -0.167 0.000 1.120 282 F CA -0.564 57.313 58.000 -0.206 0.000 1.102 282 F CB 0.852 39.767 39.000 -0.141 0.000 1.183 282 F HN -0.374 nan 8.300 nan 0.000 0.476 283 R N 2.061 122.568 120.500 0.013 0.000 2.740 283 R HA 0.953 5.288 4.340 -0.007 0.000 0.282 283 R C -1.059 175.235 176.300 -0.011 0.000 0.969 283 R CA -1.042 55.047 56.100 -0.018 0.000 0.918 283 R CB 2.293 32.577 30.300 -0.028 0.000 1.175 283 R HN 0.792 nan 8.270 nan 0.000 0.464 284 A N 0.277 123.078 122.820 -0.032 0.000 2.549 284 A HA 0.425 4.741 4.320 -0.007 0.000 0.291 284 A C 0.496 178.054 177.584 -0.042 0.000 1.034 284 A CA -0.276 51.742 52.037 -0.032 0.000 0.655 284 A CB 0.507 19.485 19.000 -0.038 0.000 1.299 284 A HN 0.750 nan 8.150 nan 0.000 0.427 285 G N -0.017 108.766 108.800 -0.029 0.000 2.462 285 G HA2 0.150 4.106 3.960 -0.007 0.000 0.220 285 G HA3 0.150 4.106 3.960 -0.007 0.000 0.220 285 G C 0.385 175.261 174.900 -0.040 0.000 1.121 285 G CA 1.694 46.778 45.100 -0.027 0.000 0.758 285 G HN 1.654 nan 8.290 nan 0.000 0.559 286 N N -2.878 115.786 118.700 -0.060 0.000 3.020 286 N HA 0.295 5.031 4.740 -0.007 0.000 0.248 286 N C 0.161 175.562 175.510 -0.181 0.000 1.480 286 N CA -0.657 52.342 53.050 -0.085 0.000 0.874 286 N CB 0.693 39.155 38.487 -0.041 0.000 1.433 286 N HN -0.199 nan 8.380 nan 0.000 0.530 287 E N -0.532 119.521 120.200 -0.244 0.000 2.086 287 E HA -0.223 4.122 4.350 -0.007 0.000 0.200 287 E C 1.147 177.302 176.600 -0.743 0.000 1.012 287 E CA 1.835 57.898 56.400 -0.562 0.000 0.812 287 E CB -0.468 28.991 29.700 -0.402 0.000 0.743 287 E HN 0.602 nan 8.360 nan 0.000 0.453 288 Y N 0.333 120.409 120.300 -0.373 0.000 2.181 288 Y HA -0.155 4.390 4.550 -0.007 0.000 0.288 288 Y C 1.868 177.683 175.900 -0.142 0.000 1.146 288 Y CA 1.518 59.512 58.100 -0.176 0.000 1.164 288 Y CB -0.135 38.292 38.460 -0.054 0.000 0.982 288 Y HN 0.010 nan 8.280 nan 0.000 0.515 289 L N -0.453 120.722 121.223 -0.079 0.000 2.093 289 L HA -0.219 4.117 4.340 -0.007 0.000 0.208 289 L C 2.356 179.120 176.870 -0.177 0.000 1.085 289 L CA 1.269 56.048 54.840 -0.102 0.000 0.755 289 L CB -0.509 41.545 42.059 -0.009 0.000 0.904 289 L HN 0.297 nan 8.230 nan 0.000 0.435 290 I N -0.713 119.709 120.570 -0.246 0.000 2.179 290 I HA -0.323 3.843 4.170 -0.007 0.000 0.242 290 I C 2.357 178.379 176.117 -0.159 0.000 1.088 290 I CA 1.645 62.816 61.300 -0.214 0.000 1.357 290 I CB -0.362 37.457 38.000 -0.301 0.000 1.051 290 I HN 0.120 nan 8.210 nan 0.000 0.409 291 F N 0.592 120.402 119.950 -0.234 0.000 2.202 291 F HA -0.253 4.270 4.527 -0.007 0.000 0.301 291 F C 2.756 178.352 175.800 -0.340 0.000 1.082 291 F CA 0.668 58.489 58.000 -0.298 0.000 1.313 291 F CB -0.366 38.460 39.000 -0.290 0.000 1.024 291 F HN 0.150 nan 8.300 nan 0.000 0.495 292 Q N 0.717 120.390 119.800 -0.211 0.000 2.050 292 Q HA -0.201 4.135 4.340 -0.007 0.000 0.202 292 Q C 2.132 178.055 176.000 -0.127 0.000 0.980 292 Q CA 1.381 57.052 55.803 -0.220 0.000 0.840 292 Q CB -0.170 28.416 28.738 -0.253 0.000 0.898 292 Q HN 0.446 nan 8.270 nan 0.000 0.424 293 K N 0.363 120.707 120.400 -0.093 0.000 2.097 293 K HA -0.117 4.199 4.320 -0.007 0.000 0.206 293 K C 2.093 178.606 176.600 -0.144 0.000 1.049 293 K CA 0.991 57.270 56.287 -0.014 0.000 0.933 293 K CB -0.134 32.435 32.500 0.115 0.000 0.717 293 K HN 0.211 nan 8.250 nan 0.000 0.442 294 I N 1.759 122.106 120.570 -0.370 0.000 2.099 294 I HA -0.290 3.875 4.170 -0.007 0.000 0.239 294 I C 2.530 178.444 176.117 -0.338 0.000 1.066 294 I CA 1.382 62.293 61.300 -0.649 0.000 1.324 294 I CB -0.475 37.202 38.000 -0.539 0.000 1.037 294 I HN 0.198 nan 8.210 nan 0.000 0.401 295 I N -0.791 119.633 120.570 -0.243 0.000 2.567 295 I HA -0.222 3.943 4.170 -0.007 0.000 0.257 295 I C 1.770 177.838 176.117 -0.081 0.000 1.184 295 I CA 1.612 62.807 61.300 -0.175 0.000 1.451 295 I CB -0.401 37.501 38.000 -0.164 0.000 1.089 295 I HN 0.127 nan 8.210 nan 0.000 0.441 296 K N 0.940 121.311 120.400 -0.048 0.000 2.404 296 K HA 0.240 4.556 4.320 -0.007 0.000 0.194 296 K C 0.427 177.077 176.600 0.084 0.000 1.023 296 K CA -0.250 56.044 56.287 0.011 0.000 1.094 296 K CB 0.312 32.816 32.500 0.006 0.000 0.841 296 K HN 0.156 nan 8.250 nan 0.000 0.523 297 L N 2.187 123.496 121.223 0.144 0.000 3.739 297 L HA -0.219 4.117 4.340 -0.007 0.000 0.442 297 L C -0.412 176.684 176.870 0.376 0.000 1.241 297 L CA 0.911 55.962 54.840 0.351 0.000 0.819 297 L CB -1.250 40.986 42.059 0.295 0.000 1.679 297 L HN 0.267 nan 8.230 nan 0.000 0.889 298 E N 1.262 121.692 120.200 0.384 0.000 1.993 298 E HA 0.491 4.837 4.350 -0.007 0.000 0.271 298 E C -0.500 176.291 176.600 0.318 0.000 1.008 298 E CA -0.405 56.142 56.400 0.245 0.000 0.814 298 E CB 0.351 30.136 29.700 0.143 0.000 1.098 298 E HN 0.443 nan 8.360 nan 0.000 0.407 299 Y N 0.841 121.094 120.300 -0.077 0.000 2.713 299 Y HA 0.520 5.066 4.550 -0.008 0.000 0.335 299 Y C -1.715 173.975 175.900 -0.350 0.000 1.222 299 Y CA -1.305 56.589 58.100 -0.344 0.000 1.061 299 Y CB 1.313 39.257 38.460 -0.860 0.000 1.314 299 Y HN 0.072 nan 8.280 nan 0.000 0.453 300 D N 1.210 121.358 120.400 -0.420 0.000 2.732 300 D HA 0.341 4.976 4.640 -0.007 0.000 0.229 300 D C -1.630 174.513 176.300 -0.262 0.000 1.152 300 D CA -0.300 53.472 54.000 -0.381 0.000 0.854 300 D CB 2.572 43.281 40.800 -0.152 0.000 1.590 300 D HN 0.398 nan 8.370 nan 0.000 0.468 301 F N 1.347 121.235 119.950 -0.104 0.000 2.404 301 F HA 0.318 4.840 4.527 -0.007 0.000 0.345 301 F C -1.498 174.274 175.800 -0.047 0.000 1.110 301 F CA -1.459 56.481 58.000 -0.101 0.000 1.130 301 F CB 0.429 39.247 39.000 -0.304 0.000 1.129 301 F HN -0.056 nan 8.300 nan 0.000 0.500 302 P HA 0.015 nan 4.420 nan 0.000 0.271 302 P C 0.493 177.867 177.300 0.123 0.000 1.233 302 P CA -0.125 63.048 63.100 0.122 0.000 0.789 302 P CB 0.747 32.506 31.700 0.099 0.000 0.951 303 E N 1.724 121.963 120.200 0.065 0.000 2.216 303 E HA -0.159 4.187 4.350 -0.007 0.000 0.192 303 E C 1.311 177.933 176.600 0.038 0.000 0.988 303 E CA 1.300 57.728 56.400 0.047 0.000 0.834 303 E CB -0.277 29.439 29.700 0.027 0.000 0.772 303 E HN 0.419 nan 8.360 nan 0.000 0.479 304 K N -0.336 120.071 120.400 0.012 0.000 2.459 304 K HA -0.024 4.292 4.320 -0.007 0.000 0.193 304 K C 0.159 176.670 176.600 -0.149 0.000 1.030 304 K CA -0.254 56.005 56.287 -0.046 0.000 1.026 304 K CB -0.458 31.997 32.500 -0.075 0.000 0.809 304 K HN 0.072 nan 8.250 nan 0.000 0.504 305 F N 2.800 122.596 119.950 -0.257 0.000 2.593 305 F HA -0.020 4.503 4.527 -0.006 0.000 0.393 305 F C -0.049 175.572 175.800 -0.299 0.000 1.037 305 F CA -0.296 57.477 58.000 -0.379 0.000 1.195 305 F CB 0.071 38.955 39.000 -0.193 0.000 1.034 305 F HN -0.091 nan 8.300 nan 0.000 0.552 306 F N 7.790 127.680 119.950 -0.099 0.000 2.593 306 F HA -0.018 4.504 4.527 -0.007 0.000 0.393 306 F C -1.312 174.529 175.800 0.069 0.000 1.037 306 F CA -1.311 56.681 58.000 -0.013 0.000 1.195 306 F CB -0.299 38.673 39.000 -0.046 0.000 1.034 306 F HN 0.466 nan 8.300 nan 0.000 0.552 307 P HA -0.197 nan 4.420 nan 0.000 0.215 307 P C 1.188 178.532 177.300 0.073 0.000 1.157 307 P CA 1.752 64.906 63.100 0.090 0.000 0.868 307 P CB 0.148 31.893 31.700 0.074 0.000 0.788 308 K N -0.759 119.723 120.400 0.137 0.000 2.148 308 K HA -0.023 4.292 4.320 -0.007 0.000 0.204 308 K C 2.124 178.747 176.600 0.039 0.000 1.050 308 K CA 1.275 57.662 56.287 0.168 0.000 0.942 308 K CB -0.532 32.129 32.500 0.269 0.000 0.724 308 K HN 0.030 nan 8.250 nan 0.000 0.446 309 A N 1.490 124.205 122.820 -0.176 0.000 1.930 309 A HA -0.171 4.145 4.320 -0.007 0.000 0.217 309 A C 2.072 179.600 177.584 -0.094 0.000 1.175 309 A CA 1.354 53.058 52.037 -0.554 0.000 0.627 309 A CB -0.412 18.263 19.000 -0.541 0.000 0.815 309 A HN 0.243 nan 8.150 nan 0.000 0.443 310 R N -0.052 120.452 120.500 0.005 0.000 2.073 310 R HA -0.216 4.119 4.340 -0.007 0.000 0.234 310 R C 1.880 177.964 176.300 -0.360 0.000 1.134 310 R CA 2.142 57.964 56.100 -0.465 0.000 0.952 310 R CB -0.557 29.271 30.300 -0.787 0.000 0.850 310 R HN 0.513 nan 8.270 nan 0.000 0.433 311 D N -0.051 120.251 120.400 -0.162 0.000 2.123 311 D HA -0.210 4.426 4.640 -0.007 0.000 0.196 311 D C 1.931 178.235 176.300 0.007 0.000 0.992 311 D CA 1.307 55.290 54.000 -0.028 0.000 0.833 311 D CB -0.035 40.829 40.800 0.105 0.000 0.954 311 D HN 0.251 nan 8.370 nan 0.000 0.455 312 L N -0.127 121.016 121.223 -0.133 0.000 2.046 312 L HA -0.079 4.256 4.340 -0.007 0.000 0.208 312 L C 2.152 178.924 176.870 -0.164 0.000 1.077 312 L CA 1.358 55.943 54.840 -0.426 0.000 0.747 312 L CB -0.609 40.994 42.059 -0.760 0.000 0.896 312 L HN 0.040 nan 8.230 nan 0.000 0.432 313 V N -0.008 119.860 119.914 -0.076 0.000 2.343 313 V HA -0.279 3.837 4.120 -0.007 0.000 0.247 313 V C 2.468 178.615 176.094 0.088 0.000 1.051 313 V CA 2.037 64.364 62.300 0.045 0.000 1.036 313 V CB -0.720 31.239 31.823 0.228 0.000 0.654 313 V HN 0.519 nan 8.190 nan 0.000 0.451 314 E N -0.297 119.972 120.200 0.115 0.000 2.333 314 E HA -0.182 4.164 4.350 -0.007 0.000 0.198 314 E C 1.820 178.473 176.600 0.089 0.000 1.007 314 E CA 0.730 57.218 56.400 0.147 0.000 0.845 314 E CB -0.044 29.710 29.700 0.089 0.000 0.766 314 E HN 0.580 nan 8.360 nan 0.000 0.507 315 K N -0.279 120.151 120.400 0.049 0.000 2.358 315 K HA 0.156 4.472 4.320 -0.007 0.000 0.197 315 K C 1.449 178.076 176.600 0.044 0.000 1.025 315 K CA -0.004 56.316 56.287 0.055 0.000 1.104 315 K CB 0.650 33.190 32.500 0.066 0.000 0.855 315 K HN 0.066 nan 8.250 nan 0.000 0.531 316 L N 0.084 121.316 121.223 0.014 0.000 2.433 316 L HA 0.156 4.491 4.340 -0.007 0.000 0.200 316 L C 0.779 177.618 176.870 -0.052 0.000 1.059 316 L CA 0.096 54.935 54.840 -0.001 0.000 0.835 316 L CB 0.204 42.242 42.059 -0.034 0.000 1.076 316 L HN 0.048 nan 8.230 nan 0.000 0.481 317 L N 2.428 123.539 121.223 -0.185 0.000 2.416 317 L HA 0.146 4.482 4.340 -0.007 0.000 0.243 317 L C -0.887 176.022 176.870 0.065 0.000 1.373 317 L CA -0.164 54.427 54.840 -0.415 0.000 1.227 317 L CB -0.377 41.359 42.059 -0.538 0.000 1.428 317 L HN -0.026 nan 8.230 nan 0.000 0.425 318 V N 2.013 122.089 119.914 0.270 0.000 2.487 318 V HA 0.197 4.313 4.120 -0.007 0.000 0.298 318 V C 1.127 177.443 176.094 0.371 0.000 1.028 318 V CA -0.566 61.905 62.300 0.285 0.000 0.860 318 V CB 2.309 34.238 31.823 0.176 0.000 0.991 318 V HN 0.510 nan 8.190 nan 0.000 0.427 319 L N 1.310 122.700 121.223 0.279 0.000 1.989 319 L HA -0.057 4.279 4.340 -0.007 0.000 0.211 319 L C 1.294 178.207 176.870 0.071 0.000 1.071 319 L CA 1.301 56.233 54.840 0.153 0.000 0.749 319 L CB -0.135 41.975 42.059 0.085 0.000 0.890 319 L HN 0.708 nan 8.230 nan 0.000 0.431 320 D N 0.657 121.102 120.400 0.074 0.000 2.389 320 D HA 0.066 4.701 4.640 -0.007 0.000 0.263 320 D C 0.894 177.233 176.300 0.064 0.000 1.255 320 D CA 0.453 54.481 54.000 0.046 0.000 0.914 320 D CB 1.615 42.440 40.800 0.042 0.000 1.116 320 D HN 0.172 nan 8.370 nan 0.000 0.502 321 A N 3.324 126.165 122.820 0.036 0.000 2.172 321 A HA -0.101 4.214 4.320 -0.007 0.000 0.216 321 A C 1.992 179.601 177.584 0.042 0.000 1.154 321 A CA 0.986 53.052 52.037 0.049 0.000 0.701 321 A CB -0.063 18.943 19.000 0.010 0.000 0.789 321 A HN 0.587 nan 8.150 nan 0.000 0.465 322 T N -0.820 113.752 114.554 0.030 0.000 3.113 322 T HA 0.078 4.423 4.350 -0.007 0.000 0.256 322 T C 1.096 175.814 174.700 0.030 0.000 1.131 322 T CA 1.001 63.114 62.100 0.022 0.000 1.074 322 T CB -0.100 68.776 68.868 0.014 0.000 0.944 322 T HN 0.524 nan 8.240 nan 0.000 0.516 323 K N 0.604 121.032 120.400 0.047 0.000 2.592 323 K HA 0.248 4.564 4.320 -0.007 0.000 0.203 323 K C -0.040 176.598 176.600 0.063 0.000 1.070 323 K CA -0.226 56.091 56.287 0.050 0.000 1.062 323 K CB 0.964 33.496 32.500 0.053 0.000 0.814 323 K HN 0.068 nan 8.250 nan 0.000 0.502 324 R N 1.239 121.779 120.500 0.067 0.000 2.308 324 R HA 0.241 4.577 4.340 -0.007 0.000 0.305 324 R C -0.086 176.233 176.300 0.031 0.000 1.053 324 R CA -0.534 55.607 56.100 0.070 0.000 0.957 324 R CB 0.812 31.172 30.300 0.100 0.000 1.022 324 R HN 0.058 nan 8.270 nan 0.000 0.461 325 L N 2.658 123.901 121.223 0.032 0.000 2.640 325 L HA -0.160 4.176 4.340 -0.007 0.000 0.280 325 L C 1.295 178.125 176.870 -0.067 0.000 1.229 325 L CA 1.485 56.331 54.840 0.010 0.000 0.919 325 L CB 0.407 42.495 42.059 0.048 0.000 1.168 325 L HN 1.126 nan 8.230 nan 0.000 0.496 326 G N 1.934 110.645 108.800 -0.149 0.000 2.339 326 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.209 326 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.209 326 G C 0.359 175.078 174.900 -0.301 0.000 1.015 326 G CA -0.081 44.781 45.100 -0.397 0.000 0.635 326 G HN 0.865 nan 8.290 nan 0.000 0.499 327 C N 2.027 121.253 119.300 -0.123 0.000 2.700 327 C HA 0.635 5.091 4.460 -0.007 0.000 0.397 327 C C 2.136 177.106 174.990 -0.034 0.000 1.301 327 C CA 0.630 59.614 59.018 -0.058 0.000 2.219 327 C CB 1.054 28.783 27.740 -0.018 0.000 2.699 327 C HN 0.737 nan 8.230 nan 0.000 0.669 328 E N 1.203 121.398 120.200 -0.009 0.000 2.153 328 E HA -0.235 4.110 4.350 -0.007 0.000 0.194 328 E C 1.375 177.978 176.600 0.004 0.000 0.988 328 E CA 1.843 58.248 56.400 0.007 0.000 0.811 328 E CB -0.375 29.334 29.700 0.015 0.000 0.746 328 E HN 0.880 nan 8.360 nan 0.000 0.466 329 E N 0.375 120.576 120.200 0.001 0.000 2.204 329 E HA -0.066 4.280 4.350 -0.007 0.000 0.195 329 E C 1.524 178.129 176.600 0.008 0.000 0.990 329 E CA 0.962 57.365 56.400 0.005 0.000 0.821 329 E CB 0.010 29.713 29.700 0.006 0.000 0.750 329 E HN 0.242 nan 8.360 nan 0.000 0.477 330 M N 0.262 119.864 119.600 0.004 0.000 2.453 330 M HA 0.086 4.562 4.480 -0.007 0.000 0.239 330 M C -0.296 176.007 176.300 0.005 0.000 1.151 330 M CA 0.463 55.767 55.300 0.007 0.000 0.989 330 M CB 0.243 32.846 32.600 0.006 0.000 1.548 330 M HN -0.066 nan 8.290 nan 0.000 0.479 331 E N -0.497 119.706 120.200 0.005 0.000 3.303 331 E HA -0.134 4.212 4.350 -0.007 0.000 0.302 331 E C 0.734 177.342 176.600 0.014 0.000 0.902 331 E CA 0.862 57.269 56.400 0.012 0.000 1.042 331 E CB -2.320 27.389 29.700 0.016 0.000 1.528 331 E HN 0.682 nan 8.360 nan 0.000 0.424 332 G N -0.279 108.517 108.800 -0.007 0.000 2.568 332 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.222 332 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.222 332 G C 0.315 175.179 174.900 -0.060 0.000 1.321 332 G CA 0.052 45.153 45.100 0.002 0.000 0.893 332 G HN 0.083 nan 8.290 nan 0.000 0.569 333 Y N 1.911 122.205 120.300 -0.010 0.000 2.516 333 Y HA 0.189 4.735 4.550 -0.008 0.000 0.291 333 Y C 2.908 178.736 175.900 -0.120 0.000 1.131 333 Y CA 1.942 60.005 58.100 -0.061 0.000 1.281 333 Y CB -0.332 38.075 38.460 -0.090 0.000 1.013 333 Y HN 0.726 nan 8.280 nan 0.000 0.554 334 G N 1.081 109.901 108.800 0.033 0.000 2.480 334 G HA2 -0.229 3.726 3.960 -0.007 0.000 0.216 334 G HA3 -0.229 3.726 3.960 -0.007 0.000 0.216 334 G C -0.511 174.387 174.900 -0.003 0.000 1.200 334 G CA 0.886 45.976 45.100 -0.017 0.000 0.782 334 G HN 0.262 nan 8.290 nan 0.000 0.554 335 P HA -0.062 nan 4.420 nan 0.000 0.216 335 P C 2.047 179.412 177.300 0.108 0.000 1.150 335 P CA 0.604 63.738 63.100 0.058 0.000 0.837 335 P CB -0.126 31.602 31.700 0.048 0.000 0.786 336 L N 0.163 121.429 121.223 0.070 0.000 2.046 336 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 336 L C 1.870 178.908 176.870 0.281 0.000 1.077 336 L CA 2.069 57.002 54.840 0.154 0.000 0.747 336 L CB -1.039 41.030 42.059 0.017 0.000 0.896 336 L HN -0.208 nan 8.230 nan 0.000 0.432 337 K N -0.287 120.113 120.400 -0.001 0.000 2.283 337 K HA 0.046 4.361 4.320 -0.007 0.000 0.202 337 K C 1.811 178.582 176.600 0.285 0.000 1.048 337 K CA 0.924 57.094 56.287 -0.196 0.000 0.948 337 K CB -0.264 31.562 32.500 -1.124 0.000 0.742 337 K HN 0.482 nan 8.250 nan 0.000 0.458 338 A N 0.789 123.745 122.820 0.228 0.000 2.238 338 A HA -0.054 4.262 4.320 -0.007 0.000 0.208 338 A C 0.345 178.112 177.584 0.306 0.000 1.177 338 A CA -0.040 52.145 52.037 0.246 0.000 0.804 338 A CB -0.471 18.610 19.000 0.133 0.000 0.823 338 A HN 0.268 nan 8.150 nan 0.000 0.482 339 H N 0.661 119.934 119.070 0.339 0.000 2.897 339 H HA 0.052 4.604 4.556 -0.008 0.000 0.347 339 H C -1.727 173.735 175.328 0.222 0.000 1.068 339 H CA -0.924 55.279 56.048 0.257 0.000 1.426 339 H CB 1.056 30.969 29.762 0.252 0.000 1.410 339 H HN 0.018 nan 8.280 nan 0.000 0.597 340 P HA -0.176 nan 4.420 nan 0.000 0.218 340 P C 1.430 178.806 177.300 0.126 0.000 1.146 340 P CA 1.159 64.233 63.100 -0.044 0.000 0.813 340 P CB -0.228 31.366 31.700 -0.176 0.000 0.778 341 F N -1.042 118.968 119.950 0.100 0.000 2.216 341 F HA -0.130 4.393 4.527 -0.007 0.000 0.300 341 F C 1.091 176.817 175.800 -0.124 0.000 1.085 341 F CA 1.070 59.022 58.000 -0.080 0.000 1.326 341 F CB -0.116 38.727 39.000 -0.262 0.000 1.027 341 F HN -0.208 nan 8.300 nan 0.000 0.497 342 F N 0.522 120.583 119.950 0.185 0.000 2.645 342 F HA 0.172 4.694 4.527 -0.008 0.000 0.300 342 F C 1.753 177.582 175.800 0.049 0.000 1.115 342 F CA -0.369 57.661 58.000 0.049 0.000 1.355 342 F CB -1.108 38.130 39.000 0.397 0.000 1.026 342 F HN 0.015 nan 8.300 nan 0.000 0.536 343 E N 0.843 121.135 120.200 0.154 0.000 2.065 343 E HA -0.254 4.091 4.350 -0.007 0.000 0.201 343 E C 2.129 178.768 176.600 0.064 0.000 1.016 343 E CA 2.156 58.623 56.400 0.112 0.000 0.818 343 E CB 0.035 29.765 29.700 0.049 0.000 0.749 343 E HN 0.356 nan 8.360 nan 0.000 0.453 344 S N -0.558 115.136 115.700 -0.009 0.000 2.603 344 S HA 0.070 4.536 4.470 -0.007 0.000 0.220 344 S C 0.583 175.139 174.600 -0.073 0.000 0.967 344 S CA -0.344 57.834 58.200 -0.037 0.000 0.920 344 S CB 0.297 63.457 63.200 -0.066 0.000 0.773 344 S HN -0.011 nan 8.310 nan 0.000 0.529 345 V N 3.077 122.920 119.914 -0.118 0.000 2.572 345 V HA 0.188 4.303 4.120 -0.007 0.000 0.291 345 V C 0.366 176.292 176.094 -0.279 0.000 1.039 345 V CA 0.008 62.116 62.300 -0.320 0.000 1.055 345 V CB 0.823 32.213 31.823 -0.722 0.000 0.969 345 V HN 0.388 nan 8.190 nan 0.000 0.482 346 T N 5.619 120.041 114.554 -0.219 0.000 2.762 346 T HA 0.151 4.496 4.350 -0.007 0.000 0.303 346 T C 0.465 175.103 174.700 -0.103 0.000 0.977 346 T CA -0.053 61.996 62.100 -0.085 0.000 0.961 346 T CB 0.244 69.100 68.868 -0.019 0.000 0.944 346 T HN 0.731 nan 8.240 nan 0.000 0.481 347 W N 1.429 122.735 121.300 0.010 0.000 2.584 347 W HA 0.066 4.723 4.660 -0.005 0.000 0.264 347 W C 1.782 178.309 176.519 0.014 0.000 1.264 347 W CA 0.056 57.399 57.345 -0.003 0.000 1.306 347 W CB 0.073 29.529 29.460 -0.007 0.000 1.110 347 W HN 0.613 nan 8.180 nan 0.000 0.606 348 E N 0.082 120.410 120.200 0.214 0.000 2.285 348 E HA -0.115 4.231 4.350 -0.007 0.000 0.194 348 E C 1.146 177.797 176.600 0.085 0.000 0.997 348 E CA 0.993 57.476 56.400 0.139 0.000 0.845 348 E CB -0.321 29.440 29.700 0.102 0.000 0.782 348 E HN 0.259 nan 8.360 nan 0.000 0.491 349 N N -0.342 118.400 118.700 0.071 0.000 2.466 349 N HA 0.058 4.794 4.740 -0.007 0.000 0.272 349 N C 0.707 176.250 175.510 0.056 0.000 1.455 349 N CA -0.074 53.001 53.050 0.041 0.000 0.875 349 N CB -0.521 37.974 38.487 0.014 0.000 1.372 349 N HN 0.063 nan 8.380 nan 0.000 0.492 350 L N 0.594 121.875 121.223 0.096 0.000 2.034 350 L HA -0.293 4.042 4.340 -0.007 0.000 0.217 350 L C 2.455 179.487 176.870 0.270 0.000 1.077 350 L CA 2.445 57.379 54.840 0.156 0.000 0.769 350 L CB -0.571 41.593 42.059 0.175 0.000 0.890 350 L HN 0.530 nan 8.230 nan 0.000 0.435 351 H N -1.759 117.318 119.070 0.011 0.000 2.555 351 H HA -0.071 4.481 4.556 -0.007 0.000 0.269 351 H C 2.015 177.164 175.328 -0.298 0.000 0.988 351 H CA 0.651 56.542 56.048 -0.261 0.000 1.178 351 H CB 0.141 29.613 29.762 -0.484 0.000 1.373 351 H HN 0.279 nan 8.280 nan 0.000 0.588 352 Q N 0.441 120.015 119.800 -0.377 0.000 2.402 352 Q HA 0.120 4.456 4.340 -0.007 0.000 0.206 352 Q C 0.179 176.154 176.000 -0.041 0.000 0.919 352 Q CA 0.170 55.800 55.803 -0.289 0.000 0.923 352 Q CB 0.576 29.187 28.738 -0.212 0.000 1.048 352 Q HN 0.640 nan 8.270 nan 0.000 0.515 353 Q N 0.285 120.149 119.800 0.106 0.000 2.373 353 Q HA 0.171 4.506 4.340 -0.007 0.000 0.255 353 Q C -0.103 175.982 176.000 0.142 0.000 0.980 353 Q CA 0.132 56.015 55.803 0.134 0.000 0.882 353 Q CB 0.826 29.699 28.738 0.226 0.000 1.249 353 Q HN 0.102 nan 8.270 nan 0.000 0.438 354 T N 0.234 114.758 114.554 -0.050 0.000 2.780 354 T HA 0.366 4.712 4.350 -0.007 0.000 0.294 354 T C -2.362 172.049 174.700 -0.481 0.000 0.949 354 T CA -1.880 60.121 62.100 -0.165 0.000 1.074 354 T CB 0.550 69.335 68.868 -0.138 0.000 0.910 354 T HN 0.222 nan 8.240 nan 0.000 0.501 355 P HA 0.206 nan 4.420 nan 0.000 0.266 355 P C -2.219 174.634 177.300 -0.745 0.000 1.195 355 P CA -1.058 61.332 63.100 -1.183 0.000 0.768 355 P CB -0.358 30.893 31.700 -0.748 0.000 0.838 356 P HA 0.003 nan 4.420 nan 0.000 0.266 356 P C -0.204 176.930 177.300 -0.276 0.000 1.195 356 P CA 0.060 62.915 63.100 -0.408 0.000 0.768 356 P CB 0.593 32.093 31.700 -0.334 0.000 0.838 357 K N 2.930 123.207 120.400 -0.206 0.000 2.416 357 K HA 0.104 4.419 4.320 -0.007 0.000 0.283 357 K C -0.075 176.427 176.600 -0.163 0.000 1.037 357 K CA -0.258 55.933 56.287 -0.160 0.000 0.995 357 K CB -0.074 32.353 32.500 -0.121 0.000 0.938 357 K HN 0.468 nan 8.250 nan 0.000 0.475 358 L N 5.647 126.763 121.223 -0.179 0.000 2.363 358 L HA 0.096 4.432 4.340 -0.007 0.000 0.286 358 L C 0.506 177.284 176.870 -0.153 0.000 1.106 358 L CA -0.023 54.668 54.840 -0.248 0.000 0.859 358 L CB 0.366 42.227 42.059 -0.329 0.000 1.223 358 L HN 0.845 nan 8.230 nan 0.000 0.446 359 T N 0.000 114.470 114.554 -0.139 0.000 3.816 359 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 359 T CA 0.000 62.058 62.100 -0.071 0.000 1.349 359 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658