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 1xf3_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSAX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.928 176.000 -0.121 0.000 1.003 1 Q CA 0.000 55.752 55.803 -0.084 0.000 1.022 1 Q CB 0.000 nan 28.738 nan 0.000 1.108 2 V N 2.395 122.152 119.914 -0.261 0.000 2.529 2 V HA 0.509 4.629 4.120 0.000 0.000 0.292 2 V C -0.089 175.871 176.094 -0.224 0.000 1.028 2 V CA 0.714 62.820 62.300 -0.323 0.000 1.074 2 V CB 0.783 32.069 31.823 -0.895 0.000 0.958 2 V HN 0.604 nan 8.190 nan 0.000 0.481 3 K N 5.926 126.287 120.400 -0.065 0.000 2.513 3 K HA 0.635 4.955 4.320 0.000 0.000 0.251 3 K C -1.307 175.310 176.600 0.029 0.000 0.939 3 K CA -0.598 55.676 56.287 -0.023 0.000 0.793 3 K CB 1.783 34.271 32.500 -0.020 0.000 1.241 3 K HN 0.636 nan 8.250 nan 0.000 0.431 4 L N 4.292 125.538 121.223 0.037 0.000 2.345 4 L HA 0.534 4.874 4.340 0.000 0.000 0.274 4 L C -0.644 176.243 176.870 0.029 0.000 0.999 4 L CA -1.048 53.815 54.840 0.038 0.000 0.849 4 L CB 1.509 43.592 42.059 0.040 0.000 1.220 4 L HN 0.490 nan 8.230 nan 0.000 0.422 5 L N 4.006 125.233 121.223 0.006 0.000 2.264 5 L HA 0.394 4.734 4.340 0.000 0.000 0.289 5 L C -0.044 176.832 176.870 0.010 0.000 1.044 5 L CA 0.277 55.123 54.840 0.011 0.000 0.807 5 L CB 1.063 43.120 42.059 -0.005 0.000 1.192 5 L HN 0.485 nan 8.230 nan 0.000 0.425 6 E N 2.062 122.285 120.200 0.038 0.000 2.222 6 E HA 0.473 4.823 4.350 0.000 0.000 0.267 6 E C -0.407 176.229 176.600 0.061 0.000 0.963 6 E CA -0.770 55.666 56.400 0.061 0.000 0.837 6 E CB 1.374 31.129 29.700 0.092 0.000 1.183 6 E HN 0.734 nan 8.360 nan 0.000 0.403 7 S N 0.274 116.020 115.700 0.077 0.000 2.589 7 S HA 0.313 4.783 4.470 0.000 0.000 0.265 7 S C 0.672 175.311 174.600 0.065 0.000 1.342 7 S CA -0.658 57.583 58.200 0.067 0.000 1.005 7 S CB 0.870 64.118 63.200 0.081 0.000 0.909 7 S HN 0.606 nan 8.310 nan 0.000 0.555 8 G N 0.536 109.367 108.800 0.051 0.000 2.653 8 G HA2 0.474 4.434 3.960 0.000 0.000 0.265 8 G HA3 0.474 4.434 3.960 0.000 0.000 0.265 8 G C -2.514 172.416 174.900 0.049 0.000 1.237 8 G CA -1.513 43.613 45.100 0.044 0.000 0.946 8 G HN 0.655 nan 8.290 nan 0.000 0.522 9 P HA 0.122 nan 4.420 nan 0.000 0.266 9 P C -0.644 176.689 177.300 0.054 0.000 1.195 9 P CA 0.354 63.483 63.100 0.049 0.000 0.768 9 P CB 0.944 32.663 31.700 0.031 0.000 0.838 10 E N 1.834 122.077 120.200 0.070 0.000 2.212 10 E HA 0.483 4.833 4.350 0.000 0.000 0.268 10 E C -0.775 175.888 176.600 0.104 0.000 0.902 10 E CA -0.869 55.576 56.400 0.075 0.000 0.779 10 E CB 1.651 31.388 29.700 0.062 0.000 1.172 10 E HN 0.254 nan 8.360 nan 0.000 0.409 11 L N 2.523 123.817 121.223 0.118 0.000 2.343 11 L HA 0.447 4.787 4.340 0.000 0.000 0.278 11 L C -0.380 176.590 176.870 0.166 0.000 0.996 11 L CA -0.985 53.973 54.840 0.196 0.000 0.831 11 L CB 1.307 43.500 42.059 0.223 0.000 1.232 11 L HN 0.341 nan 8.230 nan 0.000 0.413 12 V N 0.341 120.347 119.914 0.153 0.000 3.159 12 V HA 0.710 4.830 4.120 0.000 0.000 0.308 12 V C -0.471 175.651 176.094 0.048 0.000 1.190 12 V CA -1.144 61.206 62.300 0.083 0.000 1.037 12 V CB 2.383 34.237 31.823 0.052 0.000 1.060 12 V HN 0.477 nan 8.190 nan 0.000 0.437 13 K N 1.569 121.978 120.400 0.015 0.000 2.144 13 K HA 0.530 4.850 4.320 0.000 0.000 0.270 13 K C -2.773 173.818 176.600 -0.016 0.000 1.005 13 K CA -2.167 54.111 56.287 -0.016 0.000 0.932 13 K CB 1.026 33.515 32.500 -0.018 0.000 1.021 13 K HN 0.528 nan 8.250 nan 0.000 0.462 14 P HA -0.031 nan 4.420 nan 0.000 0.264 14 P C 0.781 178.069 177.300 -0.020 0.000 1.193 14 P CA 0.737 63.824 63.100 -0.023 0.000 0.763 14 P CB 0.348 32.028 31.700 -0.033 0.000 0.810 15 G N 1.518 110.308 108.800 -0.016 0.000 2.268 15 G HA2 -0.203 3.757 3.960 0.000 0.000 0.240 15 G HA3 -0.203 3.757 3.960 0.000 0.000 0.240 15 G C 0.523 175.412 174.900 -0.019 0.000 1.010 15 G CA 0.191 45.280 45.100 -0.018 0.000 0.618 15 G HN 0.861 nan 8.290 nan 0.000 0.516 16 A N -0.097 122.713 122.820 -0.017 0.000 2.262 16 A HA 0.796 5.116 4.320 0.000 0.000 0.273 16 A C 0.717 178.287 177.584 -0.024 0.000 1.202 16 A CA 1.111 53.138 52.037 -0.018 0.000 0.811 16 A CB 0.482 19.475 19.000 -0.012 0.000 1.159 16 A HN 1.147 nan 8.150 nan 0.000 0.505 17 S N -2.023 113.660 115.700 -0.029 0.000 2.566 17 S HA 0.616 5.086 4.470 0.000 0.000 0.298 17 S C -1.053 173.522 174.600 -0.041 0.000 1.083 17 S CA -0.472 57.703 58.200 -0.042 0.000 0.978 17 S CB 1.656 64.826 63.200 -0.049 0.000 1.073 17 S HN 1.111 nan 8.310 nan 0.000 0.491 18 V N 2.328 122.206 119.914 -0.059 0.000 2.841 18 V HA 0.636 4.756 4.120 0.000 0.000 0.310 18 V C -1.261 174.784 176.094 -0.082 0.000 1.090 18 V CA -0.696 61.572 62.300 -0.055 0.000 0.930 18 V CB 1.951 33.748 31.823 -0.043 0.000 1.014 18 V HN 0.836 nan 8.190 nan 0.000 0.425 19 K N 7.080 127.448 120.400 -0.053 0.000 2.323 19 K HA 0.710 5.030 4.320 0.000 0.000 0.259 19 K C -0.595 176.014 176.600 0.016 0.000 0.947 19 K CA -0.721 55.541 56.287 -0.042 0.000 0.819 19 K CB 1.513 33.993 32.500 -0.034 0.000 1.109 19 K HN 0.857 nan 8.250 nan 0.000 0.429 20 M N 0.973 120.577 119.600 0.006 0.000 2.664 20 M HA 0.518 4.998 4.480 0.000 0.000 0.314 20 M C -0.691 175.715 176.300 0.177 0.000 1.200 20 M CA -0.643 54.707 55.300 0.084 0.000 0.916 20 M CB 1.952 34.590 32.600 0.064 0.000 1.717 20 M HN 0.508 nan 8.290 nan 0.000 0.470 21 S N 0.803 116.604 115.700 0.169 0.000 2.648 21 S HA 0.770 5.240 4.470 0.000 0.000 0.305 21 S C -0.974 173.683 174.600 0.096 0.000 1.094 21 S CA -0.765 57.435 58.200 0.000 0.000 0.983 21 S CB 1.900 65.025 63.200 -0.126 0.000 1.101 21 S HN 1.011 nan 8.310 nan 0.000 0.514 22 c N 2.265 120.854 118.600 -0.017 0.000 2.789 22 c HA 0.600 5.170 4.570 0.000 0.000 0.324 22 c C -0.567 173.452 174.090 -0.119 0.000 1.042 22 c CA -0.562 55.756 56.329 -0.019 0.000 1.396 22 c CB -0.502 41.980 42.510 -0.047 0.000 1.870 22 c HN 1.081 nan 8.230 nan 0.000 0.470 23 K N 4.470 124.795 120.400 -0.125 0.000 2.285 23 K HA 0.670 4.990 4.320 0.000 0.000 0.286 23 K C 0.183 176.703 176.600 -0.135 0.000 1.072 23 K CA -0.013 56.167 56.287 -0.179 0.000 0.913 23 K CB 0.917 33.332 32.500 -0.143 0.000 1.067 23 K HN 0.834 nan 8.250 nan 0.000 0.479 24 A N 3.339 126.044 122.820 -0.192 0.000 2.331 24 A HA 0.462 4.782 4.320 0.000 0.000 0.283 24 A C -0.539 176.932 177.584 -0.189 0.000 1.142 24 A CA -0.422 51.552 52.037 -0.106 0.000 0.812 24 A CB 0.534 19.506 19.000 -0.047 0.000 1.074 24 A HN 0.840 nan 8.150 nan 0.000 0.497 25 S N 0.486 116.125 115.700 -0.100 0.000 2.627 25 S HA 0.770 5.240 4.470 0.000 0.000 0.283 25 S C 0.550 175.132 174.600 -0.030 0.000 1.127 25 S CA -0.021 58.113 58.200 -0.110 0.000 0.863 25 S CB 1.320 64.477 63.200 -0.073 0.000 1.121 25 S HN 2.535 nan 8.310 nan 0.000 0.479 26 G N -0.153 108.626 108.800 -0.036 0.000 2.179 26 G HA2 -0.155 3.805 3.960 0.000 0.000 0.260 26 G HA3 -0.155 3.805 3.960 0.000 0.000 0.260 26 G C -0.268 174.700 174.900 0.113 0.000 0.977 26 G CA 0.998 46.110 45.100 0.020 0.000 0.641 26 G HN 2.054 nan 8.290 nan 0.000 0.533 27 Y N -2.357 117.910 120.300 -0.055 0.000 2.725 27 Y HA 0.707 5.257 4.550 0.000 0.000 0.333 27 Y C -0.061 175.883 175.900 0.073 0.000 1.242 27 Y CA -0.874 57.212 58.100 -0.023 0.000 1.059 27 Y CB 0.305 38.673 38.460 -0.154 0.000 1.306 27 Y HN 0.145 nan 8.280 nan 0.000 0.454 28 T N 3.689 118.357 114.554 0.189 0.000 2.751 28 T HA 0.079 4.429 4.350 0.000 0.000 0.290 28 T C 0.658 175.442 174.700 0.139 0.000 0.919 28 T CA 0.093 62.279 62.100 0.143 0.000 1.136 28 T CB -0.315 68.698 68.868 0.243 0.000 0.875 28 T HN 0.685 nan 8.240 nan 0.000 0.532 29 F N 3.613 123.426 119.950 -0.229 0.000 2.091 29 F HA -0.232 4.295 4.527 0.000 0.000 0.299 29 F C 2.594 178.475 175.800 0.136 0.000 1.103 29 F CA 1.745 59.638 58.000 -0.178 0.000 1.228 29 F CB -0.125 38.779 39.000 -0.161 0.000 0.984 29 F HN 0.619 nan 8.300 nan 0.000 0.477 30 T N -3.415 111.166 114.554 0.044 0.000 3.118 30 T HA -0.016 4.334 4.350 0.000 0.000 0.260 30 T C 1.631 176.382 174.700 0.084 0.000 1.139 30 T CA 0.930 63.031 62.100 0.000 0.000 1.085 30 T CB -0.201 68.742 68.868 0.125 0.000 0.934 30 T HN 0.167 nan 8.240 nan 0.000 0.518 31 S N 0.280 116.061 115.700 0.135 0.000 2.575 31 S HA 0.317 4.787 4.470 0.000 0.000 0.215 31 S C -0.768 173.638 174.600 -0.324 0.000 0.966 31 S CA -0.418 57.745 58.200 -0.062 0.000 0.911 31 S CB -0.140 63.030 63.200 -0.050 0.000 0.780 31 S HN 0.634 nan 8.310 nan 0.000 0.514 32 Y N 0.182 120.483 120.300 0.002 0.000 2.492 32 Y HA 0.454 5.004 4.550 0.000 0.000 0.346 32 Y C -0.015 175.805 175.900 -0.133 0.000 0.997 32 Y CA -1.807 56.262 58.100 -0.051 0.000 1.025 32 Y CB 0.935 39.394 38.460 -0.002 0.000 1.263 32 Y HN -0.111 nan 8.280 nan 0.000 0.454 33 V N 0.658 120.528 119.914 -0.073 0.000 3.051 33 V HA 0.472 4.592 4.120 0.000 0.000 0.306 33 V C -0.195 175.782 176.094 -0.194 0.000 1.083 33 V CA -0.603 61.579 62.300 -0.196 0.000 1.104 33 V CB 1.188 32.719 31.823 -0.487 0.000 1.027 33 V HN 0.800 nan 8.190 nan 0.000 0.483 34 M N 3.904 123.409 119.600 -0.157 0.000 2.085 34 M HA 0.506 4.986 4.480 0.000 0.000 0.309 34 M C -0.641 175.583 176.300 -0.127 0.000 0.947 34 M CA -0.172 55.049 55.300 -0.131 0.000 0.918 34 M CB 0.603 33.208 32.600 0.009 0.000 1.504 34 M HN 0.881 nan 8.290 nan 0.000 0.420 35 H N 2.585 121.626 119.070 -0.048 0.000 2.505 35 H HA 0.344 4.900 4.556 0.000 0.000 0.351 35 H C -1.284 173.921 175.328 -0.204 0.000 1.151 35 H CA 0.286 56.371 56.048 0.060 0.000 1.339 35 H CB 0.765 30.595 29.762 0.113 0.000 1.483 35 H HN 0.692 nan 8.280 nan 0.000 0.558 36 W N 0.636 121.971 121.300 0.057 0.000 2.736 36 W HA 0.486 5.146 4.660 0.000 0.000 0.335 36 W C -0.824 175.680 176.519 -0.024 0.000 1.059 36 W CA -0.446 56.904 57.345 0.008 0.000 1.226 36 W CB 1.491 30.932 29.460 -0.033 0.000 1.416 36 W HN 0.151 nan 8.180 nan 0.000 0.505 37 V N 2.265 122.365 119.914 0.310 0.000 2.925 37 V HA 0.482 4.602 4.120 0.000 0.000 0.311 37 V C -0.680 175.600 176.094 0.310 0.000 1.104 37 V CA -1.581 60.893 62.300 0.290 0.000 0.954 37 V CB 1.968 34.013 31.823 0.369 0.000 1.022 37 V HN 0.432 nan 8.190 nan 0.000 0.427 38 K N 2.868 123.357 120.400 0.148 0.000 2.270 38 K HA 0.703 5.023 4.320 0.000 0.000 0.255 38 K C -1.004 175.616 176.600 0.033 0.000 0.936 38 K CA -0.587 55.642 56.287 -0.098 0.000 0.809 38 K CB 1.878 34.298 32.500 -0.133 0.000 1.131 38 K HN 0.775 nan 8.250 nan 0.000 0.427 39 Q N 4.163 123.931 119.800 -0.054 0.000 2.350 39 Q HA 0.219 4.560 4.340 0.000 0.000 0.255 39 Q C -1.333 174.658 176.000 -0.015 0.000 0.951 39 Q CA -0.722 55.114 55.803 0.055 0.000 0.751 39 Q CB 1.271 30.135 28.738 0.210 0.000 1.296 39 Q HN 0.502 nan 8.270 nan 0.000 0.453 40 K N 3.879 124.285 120.400 0.011 0.000 2.355 40 K HA 0.222 4.542 4.320 0.000 0.000 0.270 40 K C -2.244 174.384 176.600 0.047 0.000 1.003 40 K CA -1.432 54.871 56.287 0.027 0.000 0.957 40 K CB 0.246 32.774 32.500 0.047 0.000 0.939 40 K HN 0.461 nan 8.250 nan 0.000 0.482 41 P HA -0.056 nan 4.420 nan 0.000 0.267 41 P C 0.527 177.863 177.300 0.060 0.000 1.205 41 P CA 0.502 63.639 63.100 0.062 0.000 0.765 41 P CB 0.521 32.266 31.700 0.074 0.000 0.828 42 G N 2.055 110.888 108.800 0.056 0.000 2.175 42 G HA2 -0.252 3.708 3.960 0.000 0.000 0.265 42 G HA3 -0.252 3.708 3.960 0.000 0.000 0.265 42 G C 0.120 175.047 174.900 0.046 0.000 0.979 42 G CA 0.205 45.334 45.100 0.049 0.000 0.663 42 G HN 0.632 nan 8.290 nan 0.000 0.533 43 Q N -0.961 118.869 119.800 0.050 0.000 2.852 43 Q HA 0.645 4.985 4.340 0.000 0.000 0.262 43 Q C 0.835 176.868 176.000 0.055 0.000 1.051 43 Q CA -0.627 55.206 55.803 0.051 0.000 0.894 43 Q CB 1.166 29.937 28.738 0.056 0.000 1.381 43 Q HN 0.358 nan 8.270 nan 0.000 0.501 44 G N -0.089 108.748 108.800 0.063 0.000 2.543 44 G HA2 0.533 4.493 3.960 0.000 0.000 0.290 44 G HA3 0.533 4.493 3.960 0.000 0.000 0.290 44 G C -0.667 174.292 174.900 0.098 0.000 1.310 44 G CA -0.718 44.422 45.100 0.067 0.000 1.025 44 G HN 0.321 nan 8.290 nan 0.000 0.502 45 L N -0.234 121.054 121.223 0.108 0.000 2.350 45 L HA 0.479 4.819 4.340 0.000 0.000 0.275 45 L C 0.240 177.230 176.870 0.200 0.000 1.099 45 L CA -0.202 54.738 54.840 0.166 0.000 0.808 45 L CB 1.285 43.447 42.059 0.173 0.000 1.149 45 L HN 0.459 nan 8.230 nan 0.000 0.442 46 E N 1.475 121.822 120.200 0.244 0.000 2.260 46 E HA 0.149 4.499 4.350 0.000 0.000 0.266 46 E C -1.746 175.045 176.600 0.318 0.000 0.887 46 E CA -0.720 55.856 56.400 0.294 0.000 0.777 46 E CB 1.836 31.726 29.700 0.317 0.000 1.205 46 E HN 0.463 nan 8.360 nan 0.000 0.414 47 W N 6.518 127.920 121.300 0.169 0.000 2.304 47 W HA 0.246 4.906 4.660 0.000 0.000 0.313 47 W C -0.072 176.522 176.519 0.125 0.000 1.323 47 W CA -0.058 57.367 57.345 0.134 0.000 1.223 47 W CB 0.430 29.960 29.460 0.117 0.000 1.237 47 W HN 0.642 nan 8.180 nan 0.000 0.535 48 I N 4.614 124.816 120.570 -0.613 0.000 2.512 48 I HA 0.343 4.513 4.170 0.000 0.000 0.247 48 I C 1.436 176.959 176.117 -0.991 0.000 1.094 48 I CA 0.917 61.733 61.300 -0.806 0.000 1.427 48 I CB -0.440 37.158 38.000 -0.671 0.000 1.149 48 I HN 0.575 nan 8.210 nan 0.000 0.438 49 G N -0.610 107.398 108.800 -1.319 0.000 2.320 49 G HA2 0.363 4.323 3.960 0.000 0.000 0.296 49 G HA3 0.363 4.323 3.960 0.000 0.000 0.296 49 G C -2.073 172.675 174.900 -0.254 0.000 1.306 49 G CA -0.413 44.035 45.100 -1.087 0.000 0.836 49 G HN 0.118 nan 8.290 nan 0.000 0.517 50 Y N -1.179 119.065 120.300 -0.093 0.000 2.615 50 Y HA 0.881 5.432 4.550 0.000 0.000 0.341 50 Y C -0.325 175.518 175.900 -0.095 0.000 1.089 50 Y CA -1.271 56.824 58.100 -0.009 0.000 1.049 50 Y CB 1.349 39.770 38.460 -0.066 0.000 1.296 50 Y HN 0.879 nan 8.280 nan 0.000 0.470 51 I N 0.544 121.259 120.570 0.241 0.000 4.371 51 I HA 0.652 4.822 4.170 0.000 0.000 0.216 51 I C -2.306 173.960 176.117 0.248 0.000 0.978 51 I CA -2.294 59.100 61.300 0.157 0.000 1.572 51 I CB 2.580 40.653 38.000 0.121 0.000 1.275 51 I HN 0.577 nan 8.210 nan 0.000 0.399 52 P HA 0.123 nan 4.420 nan 0.000 0.501 52 P C 0.549 177.854 177.300 0.008 0.000 1.067 52 P CA 0.041 63.083 63.100 -0.097 0.000 2.185 52 P CB 0.454 31.818 31.700 -0.559 0.000 1.236 53 Y N 3.189 123.440 120.300 -0.082 0.000 2.069 53 Y HA -0.259 4.291 4.550 0.000 0.000 0.278 53 Y C 1.037 176.935 175.900 -0.003 0.000 1.175 53 Y CA 2.629 60.707 58.100 -0.036 0.000 1.134 53 Y CB -0.247 38.188 38.460 -0.041 0.000 0.965 53 Y HN -0.023 nan 8.280 nan 0.000 0.498 54 N N -2.391 116.390 118.700 0.136 0.000 2.241 54 N HA 0.087 4.827 4.740 0.000 0.000 0.238 54 N C -0.505 175.041 175.510 0.060 0.000 1.244 54 N CA 0.590 53.679 53.050 0.065 0.000 0.880 54 N CB 0.028 38.606 38.487 0.153 0.000 1.179 54 N HN 0.140 nan 8.380 nan 0.000 0.513 55 D N -0.740 119.699 120.400 0.065 0.000 2.983 55 D HA -0.126 4.514 4.640 0.000 0.000 0.225 55 D C 0.288 176.621 176.300 0.056 0.000 1.174 55 D CA 1.464 55.503 54.000 0.064 0.000 0.831 55 D CB -1.313 39.520 40.800 0.055 0.000 1.104 55 D HN 0.624 nan 8.370 nan 0.000 0.421 56 G N -0.068 108.771 108.800 0.066 0.000 2.442 56 G HA2 0.452 4.412 3.960 0.000 0.000 0.249 56 G HA3 0.452 4.412 3.960 0.000 0.000 0.249 56 G C 0.390 175.269 174.900 -0.035 0.000 1.263 56 G CA 0.500 45.623 45.100 0.038 0.000 0.846 56 G HN 0.224 nan 8.290 nan 0.000 0.555 57 T N -0.919 113.559 114.554 -0.126 0.000 2.893 57 T HA 0.739 5.089 4.350 0.000 0.000 0.291 57 T C -0.637 173.784 174.700 -0.464 0.000 1.028 57 T CA -1.040 60.847 62.100 -0.356 0.000 0.995 57 T CB 2.619 71.294 68.868 -0.321 0.000 1.051 57 T HN 0.403 nan 8.240 nan 0.000 0.470 58 K N 0.801 120.727 120.400 -0.790 0.000 2.422 58 K HA 0.663 4.983 4.320 0.000 0.000 0.251 58 K C -1.900 174.358 176.600 -0.570 0.000 0.933 58 K CA -0.606 55.383 56.287 -0.497 0.000 0.798 58 K CB 1.785 34.056 32.500 -0.383 0.000 1.238 58 K HN 0.664 nan 8.250 nan 0.000 0.428 59 Y N 0.692 120.969 120.300 -0.039 0.000 2.446 59 Y HA 0.332 4.882 4.550 0.000 0.000 0.345 59 Y C 0.194 176.137 175.900 0.072 0.000 0.984 59 Y CA -1.171 56.876 58.100 -0.088 0.000 1.058 59 Y CB 1.568 40.004 38.460 -0.040 0.000 1.220 59 Y HN 0.520 nan 8.280 nan 0.000 0.455 60 N N 2.253 121.038 118.700 0.142 0.000 2.411 60 N HA -0.097 4.643 4.740 0.000 0.000 0.265 60 N C 1.079 176.778 175.510 0.315 0.000 1.266 60 N CA 0.450 53.735 53.050 0.391 0.000 0.889 60 N CB 0.854 39.608 38.487 0.444 0.000 1.069 60 N HN 0.845 nan 8.380 nan 0.000 0.476 61 E N 4.010 124.361 120.200 0.251 0.000 2.169 61 E HA -0.296 4.054 4.350 0.000 0.000 0.202 61 E C 1.432 178.077 176.600 0.075 0.000 1.016 61 E CA 1.821 58.309 56.400 0.145 0.000 0.817 61 E CB -0.026 29.743 29.700 0.115 0.000 0.736 61 E HN 0.753 nan 8.360 nan 0.000 0.462 62 K N -1.191 119.241 120.400 0.054 0.000 2.280 62 K HA -0.131 4.190 4.320 0.000 0.000 0.202 62 K C 0.862 177.274 176.600 -0.313 0.000 1.047 62 K CA 1.213 57.418 56.287 -0.136 0.000 0.942 62 K CB -0.156 32.227 32.500 -0.195 0.000 0.739 62 K HN 0.192 nan 8.250 nan 0.000 0.457 63 F N 1.382 121.346 119.950 0.024 0.000 2.695 63 F HA 0.248 4.775 4.527 0.000 0.000 0.303 63 F C 0.091 175.820 175.800 -0.120 0.000 1.091 63 F CA -0.312 57.679 58.000 -0.016 0.000 1.300 63 F CB 0.446 39.456 39.000 0.017 0.000 1.071 63 F HN -0.289 nan 8.300 nan 0.000 0.578 64 K N 0.550 120.937 120.400 -0.022 0.000 2.447 64 K HA 0.307 4.627 4.320 0.000 0.000 0.281 64 K C 1.194 177.706 176.600 -0.147 0.000 1.031 64 K CA 0.928 57.101 56.287 -0.191 0.000 1.019 64 K CB 0.314 32.739 32.500 -0.124 0.000 0.918 64 K HN 0.377 nan 8.250 nan 0.000 0.476 65 G N 2.656 111.341 108.800 -0.192 0.000 2.258 65 G HA2 -0.301 3.659 3.960 0.000 0.000 0.233 65 G HA3 -0.301 3.659 3.960 0.000 0.000 0.233 65 G C 1.016 175.863 174.900 -0.088 0.000 1.006 65 G CA 0.612 45.639 45.100 -0.123 0.000 0.620 65 G HN 0.570 nan 8.290 nan 0.000 0.511 66 K N 1.038 121.406 120.400 -0.053 0.000 2.190 66 K HA 0.709 5.030 4.320 0.000 0.000 0.202 66 K C 1.116 177.715 176.600 -0.002 0.000 1.045 66 K CA 1.677 57.973 56.287 0.015 0.000 0.976 66 K CB 0.019 32.597 32.500 0.129 0.000 0.849 66 K HN 1.139 nan 8.250 nan 0.000 0.468 67 A N -0.108 122.703 122.820 -0.016 0.000 2.350 67 A HA 0.682 5.002 4.320 0.000 0.000 0.324 67 A C -1.084 176.426 177.584 -0.123 0.000 1.118 67 A CA -0.529 51.466 52.037 -0.070 0.000 0.783 67 A CB 1.583 20.562 19.000 -0.035 0.000 1.236 67 A HN 0.141 nan 8.150 nan 0.000 0.457 68 T N 2.478 116.975 114.554 -0.095 0.000 2.879 68 T HA 0.550 4.900 4.350 0.000 0.000 0.290 68 T C -0.828 173.859 174.700 -0.020 0.000 0.993 68 T CA -0.175 61.909 62.100 -0.027 0.000 0.975 68 T CB 0.560 69.382 68.868 -0.076 0.000 0.981 68 T HN 0.486 nan 8.240 nan 0.000 0.439 69 L N 3.739 125.018 121.223 0.092 0.000 2.329 69 L HA 0.775 5.115 4.340 0.000 0.000 0.279 69 L C 0.609 177.521 176.870 0.069 0.000 1.014 69 L CA -0.827 54.008 54.840 -0.009 0.000 0.814 69 L CB 1.919 43.958 42.059 -0.034 0.000 1.257 69 L HN 0.729 nan 8.230 nan 0.000 0.424 70 T N -1.340 113.285 114.554 0.119 0.000 2.864 70 T HA 0.668 5.018 4.350 0.000 0.000 0.289 70 T C -0.669 174.212 174.700 0.301 0.000 1.082 70 T CA -0.881 61.323 62.100 0.174 0.000 1.009 70 T CB 2.067 71.008 68.868 0.122 0.000 1.234 70 T HN 0.413 nan 8.240 nan 0.000 0.526 71 S N -0.105 115.772 115.700 0.295 0.000 2.572 71 S HA 0.518 4.988 4.470 0.000 0.000 0.274 71 S C -2.274 172.528 174.600 0.337 0.000 1.150 71 S CA -0.619 57.807 58.200 0.377 0.000 0.944 71 S CB 1.500 64.885 63.200 0.308 0.000 1.071 71 S HN 0.886 nan 8.310 nan 0.000 0.479 72 D N 3.174 123.787 120.400 0.356 0.000 2.446 72 D HA 0.387 5.027 4.640 0.000 0.000 0.251 72 D C 0.772 177.179 176.300 0.179 0.000 1.137 72 D CA -0.415 53.725 54.000 0.234 0.000 0.890 72 D CB 0.933 41.877 40.800 0.240 0.000 1.071 72 D HN 0.509 nan 8.370 nan 0.000 0.528 73 K N 0.746 121.289 120.400 0.239 0.000 2.103 73 K HA -0.138 4.182 4.320 0.000 0.000 0.207 73 K C 1.893 178.553 176.600 0.099 0.000 1.048 73 K CA 1.487 57.939 56.287 0.275 0.000 0.930 73 K CB 0.041 32.664 32.500 0.204 0.000 0.716 73 K HN 0.438 nan 8.250 nan 0.000 0.444 74 S N 0.686 116.416 115.700 0.051 0.000 2.419 74 S HA -0.118 4.352 4.470 0.000 0.000 0.233 74 S C 1.877 176.454 174.600 -0.038 0.000 1.016 74 S CA 1.440 59.646 58.200 0.010 0.000 0.974 74 S CB -0.219 62.990 63.200 0.014 0.000 0.786 74 S HN 0.285 nan 8.310 nan 0.000 0.492 75 S N -0.343 115.312 115.700 -0.076 0.000 2.554 75 S HA 0.382 4.852 4.470 0.000 0.000 0.226 75 S C 0.491 174.919 174.600 -0.287 0.000 0.980 75 S CA 0.140 58.264 58.200 -0.127 0.000 0.939 75 S CB -0.287 62.874 63.200 -0.065 0.000 0.832 75 S HN 0.400 nan 8.310 nan 0.000 0.486 76 S N 0.943 116.365 115.700 -0.464 0.000 3.614 76 S HA -0.122 4.348 4.470 0.000 0.000 0.360 76 S C -0.139 173.701 174.600 -1.266 0.000 1.023 76 S CA 1.019 58.606 58.200 -1.022 0.000 1.114 76 S CB -2.083 60.781 63.200 -0.559 0.000 0.907 76 S HN 0.792 nan 8.310 nan 0.000 0.470 77 T N 1.384 115.334 114.554 -1.006 0.000 2.841 77 T HA 0.693 5.043 4.350 0.000 0.000 0.285 77 T C -0.002 174.510 174.700 -0.312 0.000 0.991 77 T CA 0.103 61.848 62.100 -0.590 0.000 0.966 77 T CB 1.815 70.437 68.868 -0.409 0.000 0.962 77 T HN 0.527 nan 8.240 nan 0.000 0.438 78 A N 3.120 125.889 122.820 -0.086 0.000 2.312 78 A HA 0.856 5.176 4.320 0.000 0.000 0.328 78 A C -1.445 176.155 177.584 0.026 0.000 1.158 78 A CA -0.577 51.600 52.037 0.233 0.000 0.821 78 A CB 0.593 19.902 19.000 0.516 0.000 1.170 78 A HN 0.814 nan 8.150 nan 0.000 0.490 79 Y N 0.028 120.503 120.300 0.292 0.000 2.499 79 Y HA 0.644 5.194 4.550 0.000 0.000 0.347 79 Y C -0.028 175.698 175.900 -0.289 0.000 0.987 79 Y CA -0.553 57.584 58.100 0.061 0.000 1.044 79 Y CB 2.416 40.879 38.460 0.005 0.000 1.245 79 Y HN 0.726 nan 8.280 nan 0.000 0.461 80 M N 2.864 122.167 119.600 -0.495 0.000 2.326 80 M HA 0.440 4.920 4.480 0.000 0.000 0.306 80 M C -1.401 174.658 176.300 -0.402 0.000 1.054 80 M CA -0.323 54.527 55.300 -0.750 0.000 0.922 80 M CB 1.923 33.593 32.600 -1.550 0.000 1.632 80 M HN 0.866 nan 8.290 nan 0.000 0.436 81 E N 4.165 124.196 120.200 -0.282 0.000 2.249 81 E HA 0.839 5.189 4.350 0.000 0.000 0.263 81 E C -1.888 174.592 176.600 -0.200 0.000 0.950 81 E CA -0.716 55.565 56.400 -0.197 0.000 0.827 81 E CB 1.836 31.457 29.700 -0.132 0.000 1.220 81 E HN 0.788 nan 8.360 nan 0.000 0.411 82 L N 1.307 122.526 121.223 -0.007 0.000 2.643 82 L HA 0.375 4.716 4.340 0.000 0.000 0.257 82 L C -0.715 176.161 176.870 0.010 0.000 0.922 82 L CA -0.498 54.346 54.840 0.008 0.000 0.909 82 L CB 2.361 44.425 42.059 0.007 0.000 1.424 82 L HN 0.612 nan 8.230 nan 0.000 0.422 83 T N -0.995 113.574 114.554 0.025 0.000 2.812 83 T HA 0.325 4.675 4.350 0.000 0.000 0.294 83 T C 0.748 175.468 174.700 0.034 0.000 1.159 83 T CA -0.035 62.076 62.100 0.017 0.000 1.008 83 T CB 1.945 70.819 68.868 0.010 0.000 1.289 83 T HN 0.529 nan 8.240 nan 0.000 0.514 84 S N 1.012 116.723 115.700 0.019 0.000 2.400 84 S HA -0.096 4.374 4.470 0.000 0.000 0.232 84 S C 1.695 176.326 174.600 0.052 0.000 1.025 84 S CA 1.049 59.264 58.200 0.025 0.000 0.993 84 S CB -0.228 62.973 63.200 0.001 0.000 0.808 84 S HN 0.635 nan 8.310 nan 0.000 0.478 85 E N 1.262 121.493 120.200 0.052 0.000 2.333 85 E HA -0.090 4.260 4.350 0.000 0.000 0.198 85 E C 1.020 177.692 176.600 0.120 0.000 1.007 85 E CA 0.582 57.024 56.400 0.070 0.000 0.845 85 E CB -0.309 29.422 29.700 0.051 0.000 0.766 85 E HN 0.492 nan 8.360 nan 0.000 0.507 86 D N -0.052 120.434 120.400 0.143 0.000 2.347 86 D HA -0.008 4.633 4.640 0.000 0.000 0.213 86 D C 0.103 176.568 176.300 0.274 0.000 0.985 86 D CA 0.217 54.358 54.000 0.237 0.000 0.879 86 D CB 0.093 41.006 40.800 0.188 0.000 0.919 86 D HN -0.119 nan 8.370 nan 0.000 0.526 87 S N 0.604 116.412 115.700 0.180 0.000 2.515 87 S HA 0.444 4.915 4.470 0.000 0.000 0.285 87 S C 0.285 174.968 174.600 0.139 0.000 1.265 87 S CA -0.207 58.097 58.200 0.174 0.000 1.079 87 S CB 0.837 64.114 63.200 0.128 0.000 0.877 87 S HN 0.357 nan 8.310 nan 0.000 0.493 88 A N 3.178 126.082 122.820 0.139 0.000 2.489 88 A HA 0.534 4.854 4.320 0.000 0.000 0.293 88 A C -1.281 176.277 177.584 -0.044 0.000 1.004 88 A CA -0.761 51.260 52.037 -0.027 0.000 0.626 88 A CB 0.479 19.325 19.000 -0.256 0.000 1.345 88 A HN 0.511 nan 8.150 nan 0.000 0.447 89 V N 1.035 120.856 119.914 -0.155 0.000 2.465 89 V HA 0.476 4.596 4.120 0.000 0.000 0.279 89 V C -0.951 174.899 176.094 -0.407 0.000 1.045 89 V CA 0.079 62.263 62.300 -0.193 0.000 0.938 89 V CB 0.661 32.350 31.823 -0.222 0.000 0.986 89 V HN 0.665 nan 8.190 nan 0.000 0.467 90 Y N 3.833 124.045 120.300 -0.146 0.000 2.377 90 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 90 Y C -0.427 175.406 175.900 -0.112 0.000 1.011 90 Y CA -0.556 57.537 58.100 -0.011 0.000 1.093 90 Y CB 1.579 40.118 38.460 0.132 0.000 1.201 90 Y HN 0.522 nan 8.280 nan 0.000 0.455 91 Y N 1.387 121.898 120.300 0.352 0.000 2.468 91 Y HA 0.536 5.087 4.550 0.000 0.000 0.342 91 Y C 0.080 175.929 175.900 -0.086 0.000 1.021 91 Y CA -1.458 56.763 58.100 0.202 0.000 1.079 91 Y CB 1.323 39.976 38.460 0.320 0.000 1.226 91 Y HN 0.709 nan 8.280 nan 0.000 0.460 92 c N 0.977 119.405 118.600 -0.286 0.000 2.358 92 c HA 0.960 5.530 4.570 0.000 0.000 0.342 92 c C -0.509 173.301 174.090 -0.467 0.000 1.234 92 c CA -1.038 54.768 56.329 -0.872 0.000 1.969 92 c CB 0.101 41.853 42.510 -1.265 0.000 2.346 92 c HN 0.574 nan 8.230 nan 0.000 0.525 93 V N 3.293 122.888 119.914 -0.531 0.000 2.612 93 V HA 0.489 4.609 4.120 0.000 0.000 0.301 93 V C 0.104 176.016 176.094 -0.303 0.000 1.059 93 V CA -0.549 61.409 62.300 -0.570 0.000 0.886 93 V CB 1.218 32.401 31.823 -1.067 0.000 1.007 93 V HN 1.028 nan 8.190 nan 0.000 0.426 94 R N 2.105 122.475 120.500 -0.217 0.000 2.570 94 R HA 0.411 4.751 4.340 0.000 0.000 0.277 94 R C 0.698 176.965 176.300 -0.056 0.000 1.039 94 R CA 0.547 56.568 56.100 -0.131 0.000 1.065 94 R CB 0.752 30.921 30.300 -0.219 0.000 0.964 94 R HN 1.023 nan 8.270 nan 0.000 0.428 95 G N 1.529 110.334 108.800 0.008 0.000 2.580 95 G HA2 0.412 4.372 3.960 0.000 0.000 0.278 95 G HA3 0.412 4.372 3.960 0.000 0.000 0.278 95 G C -0.119 174.842 174.900 0.101 0.000 1.212 95 G CA -0.372 44.775 45.100 0.077 0.000 0.939 95 G HN 0.736 nan 8.290 nan 0.000 0.513 96 G N -2.296 106.541 108.800 0.063 0.000 2.543 96 G HA2 0.640 4.600 3.960 0.000 0.000 0.267 96 G HA3 0.640 4.600 3.960 0.000 0.000 0.267 96 G C -0.384 174.532 174.900 0.027 0.000 1.406 96 G CA 0.230 45.379 45.100 0.082 0.000 1.048 96 G HN 1.116 nan 8.290 nan 0.000 0.548 97 Y N -1.974 118.309 120.300 -0.029 0.000 2.732 97 Y HA 0.788 5.338 4.550 0.000 0.000 0.327 97 Y C 1.157 176.993 175.900 -0.107 0.000 1.162 97 Y CA -0.447 57.564 58.100 -0.147 0.000 1.238 97 Y CB -0.565 37.788 38.460 -0.178 0.000 1.443 97 Y HN 1.061 nan 8.280 nan 0.000 0.584 98 R N -0.088 120.340 120.500 -0.121 0.000 2.644 98 R HA 0.424 4.764 4.340 0.000 0.000 0.265 98 R C -0.049 176.211 176.300 -0.065 0.000 0.985 98 R CA 0.513 56.557 56.100 -0.092 0.000 1.097 98 R CB -2.262 27.983 30.300 -0.091 0.000 0.931 98 R HN 2.638 nan 8.270 nan 0.000 0.419 99 P HA -0.168 nan 4.420 nan 0.000 0.101 99 P C 0.119 177.392 177.300 -0.045 0.000 0.869 99 P CA 1.940 65.013 63.100 -0.046 0.000 0.602 99 P CB -1.732 29.945 31.700 -0.039 0.000 1.027 100 M N 0.343 119.865 119.600 -0.129 0.000 2.184 100 M HA 0.368 4.848 4.480 0.000 0.000 0.351 100 M C 1.090 177.321 176.300 -0.116 0.000 1.395 100 M CA 0.586 55.798 55.300 -0.147 0.000 1.117 100 M CB 0.872 33.291 32.600 -0.302 0.000 1.708 100 M HN 0.355 nan 8.290 nan 0.000 0.468 101 D N 2.191 122.492 120.400 -0.164 0.000 2.735 101 D HA -0.001 4.639 4.640 0.000 0.000 0.267 101 D C -0.262 175.857 176.300 -0.302 0.000 1.081 101 D CA 0.888 54.726 54.000 -0.271 0.000 0.980 101 D CB -0.168 40.384 40.800 -0.414 0.000 1.129 101 D HN 0.492 nan 8.370 nan 0.000 0.459 102 Y N -0.575 119.670 120.300 -0.093 0.000 2.330 102 Y HA 0.422 4.972 4.550 0.000 0.000 0.336 102 Y C -0.518 175.345 175.900 -0.062 0.000 1.036 102 Y CA -1.166 56.924 58.100 -0.017 0.000 1.125 102 Y CB 1.104 39.496 38.460 -0.114 0.000 1.194 102 Y HN -0.086 nan 8.280 nan 0.000 0.469 103 W N 1.765 123.103 121.300 0.064 0.000 2.469 103 W HA 0.609 5.269 4.660 0.000 0.000 0.320 103 W C 0.515 177.071 176.519 0.062 0.000 1.086 103 W CA -0.995 56.356 57.345 0.011 0.000 1.211 103 W CB 1.188 30.594 29.460 -0.089 0.000 1.298 103 W HN 0.667 nan 8.180 nan 0.000 0.525 104 G N 1.298 110.254 108.800 0.260 0.000 2.684 104 G HA2 0.192 4.152 3.960 0.000 0.000 0.255 104 G HA3 0.192 4.152 3.960 0.000 0.000 0.255 104 G C 0.303 175.411 174.900 0.348 0.000 1.219 104 G CA -0.401 44.834 45.100 0.226 0.000 0.901 104 G HN 0.554 nan 8.290 nan 0.000 0.548 105 Q N -0.461 119.483 119.800 0.239 0.000 2.435 105 Q HA 0.359 4.700 4.340 0.000 0.000 0.207 105 Q C 1.225 177.365 176.000 0.234 0.000 0.956 105 Q CA 0.456 56.399 55.803 0.233 0.000 0.917 105 Q CB -0.343 28.474 28.738 0.131 0.000 0.997 105 Q HN 1.472 nan 8.270 nan 0.000 0.497 106 G N -0.724 108.179 108.800 0.172 0.000 2.690 106 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 106 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 106 G C -0.735 174.147 174.900 -0.030 0.000 1.277 106 G CA -0.469 44.559 45.100 -0.119 0.000 0.799 106 G HN 0.099 nan 8.290 nan 0.000 0.613 107 T N 0.816 115.364 114.554 -0.010 0.000 2.840 107 T HA 0.620 4.970 4.350 0.000 0.000 0.287 107 T C 0.293 175.056 174.700 0.105 0.000 0.991 107 T CA 0.333 62.481 62.100 0.080 0.000 0.964 107 T CB 1.550 70.508 68.868 0.151 0.000 0.954 107 T HN 1.264 nan 8.240 nan 0.000 0.438 108 S N 2.879 118.629 115.700 0.084 0.000 2.523 108 S HA 0.562 5.032 4.470 0.000 0.000 0.275 108 S C -0.352 174.336 174.600 0.147 0.000 1.281 108 S CA -0.462 57.801 58.200 0.104 0.000 1.050 108 S CB 0.194 63.434 63.200 0.067 0.000 0.937 108 S HN 0.486 nan 8.310 nan 0.000 0.492 109 V N 5.312 125.350 119.914 0.208 0.000 2.483 109 V HA 0.456 4.577 4.120 0.000 0.000 0.297 109 V C -0.240 175.974 176.094 0.200 0.000 1.027 109 V CA -0.651 61.765 62.300 0.194 0.000 0.855 109 V CB 1.972 33.922 31.823 0.210 0.000 0.995 109 V HN 0.968 nan 8.190 nan 0.000 0.424 110 T N 4.282 118.949 114.554 0.187 0.000 2.807 110 T HA 0.573 4.923 4.350 0.000 0.000 0.279 110 T C -0.392 174.433 174.700 0.209 0.000 0.993 110 T CA -0.443 61.789 62.100 0.219 0.000 0.970 110 T CB 1.762 70.804 68.868 0.291 0.000 0.950 110 T HN 0.311 nan 8.240 nan 0.000 0.441 111 V N 3.057 123.061 119.914 0.151 0.000 2.370 111 V HA 0.759 4.879 4.120 0.000 0.000 0.283 111 V C 0.095 176.204 176.094 0.025 0.000 1.023 111 V CA -0.365 61.986 62.300 0.086 0.000 0.857 111 V CB 1.279 33.136 31.823 0.056 0.000 0.985 111 V HN 0.936 nan 8.190 nan 0.000 0.443 112 S N 2.438 118.108 115.700 -0.050 0.000 2.537 112 S HA 0.354 4.824 4.470 0.000 0.000 0.271 112 S C 0.774 175.216 174.600 -0.263 0.000 1.148 112 S CA 0.110 58.163 58.200 -0.245 0.000 0.868 112 S CB 2.141 64.979 63.200 -0.604 0.000 1.115 112 S HN 0.939 nan 8.310 nan 0.000 0.461 113 S N 2.203 117.754 115.700 -0.248 0.000 2.562 113 S HA 0.347 4.817 4.470 0.000 0.000 0.221 113 S C 0.864 175.314 174.600 -0.250 0.000 0.975 113 S CA 0.285 58.369 58.200 -0.194 0.000 0.918 113 S CB -0.336 62.785 63.200 -0.132 0.000 0.772 113 S HN 1.115 nan 8.310 nan 0.000 0.531 114 A N 1.801 124.350 122.820 -0.451 0.000 2.425 114 A HA 0.438 4.758 4.320 0.000 0.000 0.249 114 A C 0.327 177.743 177.584 -0.280 0.000 1.084 114 A CA -0.399 51.385 52.037 -0.421 0.000 0.781 114 A CB 0.210 18.841 19.000 -0.614 0.000 1.019 114 A HN 0.514 nan 8.150 nan 0.000 0.490 115 K N 0.567 120.929 120.400 -0.063 0.000 2.102 115 K HA 0.337 4.657 4.320 0.000 0.000 0.244 115 K C 0.056 176.787 176.600 0.218 0.000 1.021 115 K CA -0.263 56.068 56.287 0.074 0.000 0.913 115 K CB 0.467 33.002 32.500 0.058 0.000 1.062 115 K HN 0.674 nan 8.250 nan 0.000 0.485 116 T N 2.281 116.997 114.554 0.269 0.000 2.750 116 T HA -0.003 4.347 4.350 0.000 0.000 0.277 116 T C -0.338 174.517 174.700 0.259 0.000 0.996 116 T CA 0.473 62.755 62.100 0.304 0.000 1.195 116 T CB -0.188 68.788 68.868 0.179 0.000 0.963 116 T HN 0.412 nan 8.240 nan 0.000 0.516 117 T N 6.918 121.677 114.554 0.342 0.000 2.879 117 T HA 0.455 4.805 4.350 0.000 0.000 0.290 117 T C -2.521 172.362 174.700 0.306 0.000 0.993 117 T CA -1.343 60.913 62.100 0.260 0.000 0.975 117 T CB 1.960 70.954 68.868 0.210 0.000 0.981 117 T HN 0.286 nan 8.240 nan 0.000 0.439 118 P HA 0.294 nan 4.420 nan 0.000 0.274 118 P C -2.728 174.610 177.300 0.064 0.000 1.237 118 P CA -1.719 61.500 63.100 0.200 0.000 0.793 118 P CB -0.287 31.498 31.700 0.142 0.000 0.977 119 P HA 0.112 nan 4.420 nan 0.000 0.279 119 P C -0.459 176.775 177.300 -0.110 0.000 1.239 119 P CA -0.020 63.031 63.100 -0.082 0.000 0.789 119 P CB 0.503 32.020 31.700 -0.305 0.000 0.933 120 S N 1.146 116.757 115.700 -0.148 0.000 2.513 120 S HA 0.312 4.782 4.470 0.000 0.000 0.276 120 S C 0.125 174.384 174.600 -0.568 0.000 1.254 120 S CA -0.533 57.453 58.200 -0.357 0.000 1.053 120 S CB 0.484 63.444 63.200 -0.400 0.000 0.958 120 S HN 0.221 nan 8.310 nan 0.000 0.491 121 V N 4.664 124.254 119.914 -0.541 0.000 2.350 121 V HA 0.365 4.485 4.120 0.000 0.000 0.285 121 V C -1.164 174.723 176.094 -0.345 0.000 1.014 121 V CA -0.652 61.414 62.300 -0.389 0.000 0.831 121 V CB 0.135 31.829 31.823 -0.216 0.000 1.000 121 V HN 0.839 nan 8.190 nan 0.000 0.433 122 Y N 6.367 126.677 120.300 0.018 0.000 2.335 122 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 122 Y C -2.059 173.866 175.900 0.041 0.000 0.977 122 Y CA -2.841 55.278 58.100 0.031 0.000 1.114 122 Y CB 2.324 40.806 38.460 0.037 0.000 1.182 122 Y HN 0.429 nan 8.280 nan 0.000 0.463 123 P HA 0.184 nan 4.420 nan 0.000 0.278 123 P C -1.020 176.369 177.300 0.148 0.000 1.238 123 P CA -0.171 63.024 63.100 0.158 0.000 0.794 123 P CB 1.564 33.352 31.700 0.145 0.000 0.955 124 L N 2.061 123.362 121.223 0.131 0.000 2.353 124 L HA 0.643 4.984 4.340 0.000 0.000 0.270 124 L C 0.248 177.133 176.870 0.024 0.000 1.003 124 L CA -0.674 54.217 54.840 0.084 0.000 0.862 124 L CB 1.454 43.565 42.059 0.086 0.000 1.221 124 L HN 0.373 nan 8.230 nan 0.000 0.430 125 A N 4.758 127.601 122.820 0.038 0.000 2.355 125 A HA 0.942 5.262 4.320 0.000 0.000 0.324 125 A C -2.492 175.117 177.584 0.041 0.000 1.117 125 A CA -1.482 50.567 52.037 0.020 0.000 0.785 125 A CB 0.949 20.050 19.000 0.167 0.000 1.254 125 A HN 0.426 nan 8.150 nan 0.000 0.453 126 P HA 0.143 nan 4.420 nan 0.000 0.268 126 P C 1.023 178.375 177.300 0.086 0.000 1.204 126 P CA 0.463 63.596 63.100 0.055 0.000 0.768 126 P CB 0.884 32.625 31.700 0.069 0.000 0.842 127 G N 2.159 110.993 108.800 0.057 0.000 2.736 127 G HA2 -0.120 3.840 3.960 0.000 0.000 0.214 127 G HA3 -0.120 3.840 3.960 0.000 0.000 0.214 127 G C 0.247 175.184 174.900 0.062 0.000 1.327 127 G CA 1.202 46.334 45.100 0.054 0.000 0.818 127 G HN 0.783 nan 8.290 nan 0.000 0.611 128 S N -1.496 114.234 115.700 0.050 0.000 2.705 128 S HA 0.586 5.056 4.470 0.000 0.000 0.163 128 S C -0.561 174.061 174.600 0.036 0.000 0.785 128 S CA 0.482 58.710 58.200 0.047 0.000 0.990 128 S CB -0.152 63.071 63.200 0.038 0.000 1.526 128 S HN 1.587 nan 8.310 nan 0.000 0.434 135 M N 2.240 121.850 119.600 0.017 0.000 2.464 135 M HA 0.708 5.188 4.480 0.000 0.000 0.308 135 M C -1.176 175.129 176.300 0.008 0.000 1.127 135 M CA -0.531 54.774 55.300 0.009 0.000 0.913 135 M CB 1.997 34.594 32.600 -0.005 0.000 1.689 135 M HN 0.252 nan 8.290 nan 0.000 0.445 136 V N 2.335 122.249 119.914 0.000 0.000 2.555 136 V HA 0.651 4.771 4.120 0.000 0.000 0.302 136 V C -0.603 175.423 176.094 -0.113 0.000 1.038 136 V CA -0.063 62.224 62.300 -0.021 0.000 0.887 136 V CB 2.141 33.999 31.823 0.058 0.000 0.991 136 V HN 0.946 nan 8.190 nan 0.000 0.434 137 T N 8.294 122.771 114.554 -0.129 0.000 2.795 137 T HA 0.655 5.005 4.350 0.000 0.000 0.282 137 T C -0.309 174.237 174.700 -0.256 0.000 0.980 137 T CA -0.102 61.896 62.100 -0.171 0.000 1.012 137 T CB 0.877 69.692 68.868 -0.090 0.000 0.936 137 T HN 0.553 nan 8.240 nan 0.000 0.457 138 L N 1.579 122.592 121.223 -0.350 0.000 2.235 138 L HA 1.003 5.343 4.340 0.000 0.000 0.260 138 L C 0.592 177.339 176.870 -0.204 0.000 1.025 138 L CA -1.088 53.535 54.840 -0.361 0.000 0.836 138 L CB 1.980 43.696 42.059 -0.572 0.000 1.395 138 L HN 0.797 nan 8.230 nan 0.000 0.443 139 G N -1.077 107.731 108.800 0.013 0.000 2.576 139 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 139 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 139 G C -2.317 172.828 174.900 0.409 0.000 1.442 139 G CA -0.357 44.907 45.100 0.274 0.000 0.792 139 G HN 0.576 nan 8.290 nan 0.000 0.491 140 c N -0.115 118.718 118.600 0.389 0.000 2.498 140 c HA 0.719 5.289 4.570 0.000 0.000 0.316 140 c C -0.430 173.752 174.090 0.153 0.000 1.209 140 c CA -0.590 55.847 56.329 0.180 0.000 1.518 140 c CB 0.818 43.312 42.510 -0.027 0.000 2.147 140 c HN 0.802 nan 8.230 nan 0.000 0.483 141 L N 4.848 126.156 121.223 0.141 0.000 2.272 141 L HA 0.725 5.065 4.340 0.000 0.000 0.289 141 L C -0.679 176.235 176.870 0.074 0.000 1.032 141 L CA 0.185 55.114 54.840 0.148 0.000 0.810 141 L CB 1.195 43.382 42.059 0.215 0.000 1.205 141 L HN 0.497 nan 8.230 nan 0.000 0.422 142 V N 5.873 125.826 119.914 0.064 0.000 2.313 142 V HA 0.498 4.618 4.120 0.000 0.000 0.278 142 V C 0.086 176.273 176.094 0.154 0.000 1.017 142 V CA -0.633 61.672 62.300 0.009 0.000 0.823 142 V CB 0.878 32.671 31.823 -0.051 0.000 1.010 142 V HN 0.724 nan 8.190 nan 0.000 0.443 143 K N 2.300 122.758 120.400 0.097 0.000 2.328 143 K HA 0.679 4.999 4.320 0.000 0.000 0.246 143 K C 0.821 177.518 176.600 0.162 0.000 0.955 143 K CA -0.108 56.276 56.287 0.162 0.000 0.817 143 K CB 1.948 34.562 32.500 0.190 0.000 1.208 143 K HN 0.854 nan 8.250 nan 0.000 0.432 144 G N 1.744 110.619 108.800 0.125 0.000 2.176 144 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 144 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 144 G C -0.618 174.363 174.900 0.134 0.000 1.024 144 G CA 1.014 46.170 45.100 0.093 0.000 0.755 144 G HN 0.577 nan 8.290 nan 0.000 0.507 145 Y N -1.922 118.417 120.300 0.065 0.000 2.528 145 Y HA 0.877 5.427 4.550 0.000 0.000 0.335 145 Y C -0.515 175.552 175.900 0.278 0.000 1.093 145 Y CA -3.033 55.088 58.100 0.035 0.000 1.134 145 Y CB 1.488 39.787 38.460 -0.269 0.000 1.253 145 Y HN 0.404 nan 8.280 nan 0.000 0.478 146 F N 3.414 123.511 119.950 0.247 0.000 2.650 146 F HA 0.631 5.158 4.527 0.000 0.000 0.310 146 F C -2.957 173.103 175.800 0.433 0.000 1.112 146 F CA -2.112 56.073 58.000 0.308 0.000 0.986 146 F CB 2.354 41.453 39.000 0.164 0.000 1.285 146 F HN 0.466 nan 8.300 nan 0.000 0.440 147 P HA 0.240 nan 4.420 nan 0.000 0.310 147 P C -0.962 176.281 177.300 -0.095 0.000 1.309 147 P CA -0.256 62.398 63.100 -0.744 0.000 0.769 147 P CB 1.052 32.253 31.700 -0.831 0.000 1.327 148 E N 0.085 120.085 120.200 -0.334 0.000 2.392 148 E HA 0.223 4.573 4.350 0.000 0.000 0.259 148 E C -1.719 174.827 176.600 -0.090 0.000 1.108 148 E CA -0.868 55.393 56.400 -0.232 0.000 0.916 148 E CB -0.321 29.120 29.700 -0.431 0.000 0.989 148 E HN 0.416 nan 8.360 nan 0.000 0.432 149 P HA 0.254 nan 4.420 nan 0.000 0.285 149 P C -0.848 176.442 177.300 -0.018 0.000 1.285 149 P CA -0.619 62.452 63.100 -0.048 0.000 0.854 149 P CB 1.105 32.772 31.700 -0.055 0.000 1.180 150 V N -2.771 117.063 119.914 -0.135 0.000 2.628 150 V HA 0.675 4.795 4.120 0.000 0.000 0.306 150 V C -0.287 175.718 176.094 -0.148 0.000 1.045 150 V CA -0.391 61.776 62.300 -0.221 0.000 0.905 150 V CB 1.355 32.852 31.823 -0.542 0.000 0.997 150 V HN 0.492 nan 8.190 nan 0.000 0.436 151 T N 3.867 118.344 114.554 -0.128 0.000 2.829 151 T HA 0.654 5.004 4.350 0.000 0.000 0.282 151 T C -0.344 174.273 174.700 -0.138 0.000 0.990 151 T CA -0.292 61.745 62.100 -0.105 0.000 1.028 151 T CB 1.430 70.249 68.868 -0.082 0.000 0.951 151 T HN 0.738 nan 8.240 nan 0.000 0.460 152 V N 4.232 124.071 119.914 -0.125 0.000 2.409 152 V HA 0.641 4.761 4.120 0.000 0.000 0.291 152 V C 0.496 176.486 176.094 -0.173 0.000 1.020 152 V CA -0.822 61.364 62.300 -0.190 0.000 0.848 152 V CB 1.541 33.266 31.823 -0.163 0.000 0.990 152 V HN 1.126 nan 8.190 nan 0.000 0.430 153 T N 0.257 114.657 114.554 -0.257 0.000 2.883 153 T HA 0.780 5.130 4.350 0.000 0.000 0.284 153 T C -1.344 173.128 174.700 -0.380 0.000 1.041 153 T CA -0.791 61.208 62.100 -0.168 0.000 1.007 153 T CB 1.982 70.807 68.868 -0.072 0.000 1.220 153 T HN 0.450 nan 8.240 nan 0.000 0.552 154 W N 0.262 121.547 121.300 -0.025 0.000 2.839 154 W HA 0.537 5.197 4.660 0.000 0.000 0.334 154 W C -0.317 176.196 176.519 -0.010 0.000 1.064 154 W CA -0.560 56.774 57.345 -0.018 0.000 1.236 154 W CB 1.030 30.475 29.460 -0.025 0.000 1.405 154 W HN 0.780 nan 8.180 nan 0.000 0.478 155 N N 1.834 120.663 118.700 0.215 0.000 2.714 155 N HA -0.242 4.498 4.740 0.000 0.000 0.252 155 N C 0.229 175.784 175.510 0.075 0.000 1.014 155 N CA 1.746 54.873 53.050 0.130 0.000 0.735 155 N CB -1.537 37.033 38.487 0.139 0.000 0.924 155 N HN 0.550 nan 8.380 nan 0.000 0.540 156 S N -3.074 112.648 115.700 0.037 0.000 3.561 156 S HA -0.148 4.322 4.470 0.000 0.000 0.318 156 S C 1.328 175.939 174.600 0.019 0.000 1.181 156 S CA 1.765 59.971 58.200 0.010 0.000 0.916 156 S CB -1.553 61.652 63.200 0.009 0.000 0.966 156 S HN 1.661 nan 8.310 nan 0.000 0.550 157 G N -0.419 108.406 108.800 0.042 0.000 2.176 157 G HA2 -0.296 3.664 3.960 0.000 0.000 0.232 157 G HA3 -0.296 3.664 3.960 0.000 0.000 0.232 157 G C 0.791 175.720 174.900 0.048 0.000 0.986 157 G CA 0.808 45.933 45.100 0.042 0.000 0.643 157 G HN 1.653 nan 8.290 nan 0.000 0.522 158 S N -0.832 114.901 115.700 0.056 0.000 2.501 158 S HA 0.428 4.898 4.470 0.000 0.000 0.220 158 S C 0.986 175.616 174.600 0.050 0.000 0.997 158 S CA 0.179 58.406 58.200 0.045 0.000 0.919 158 S CB 0.284 63.508 63.200 0.041 0.000 0.778 158 S HN 0.520 nan 8.310 nan 0.000 0.523 159 L N 2.992 124.263 121.223 0.081 0.000 2.287 159 L HA 0.382 4.722 4.340 0.000 0.000 0.280 159 L C 0.528 177.434 176.870 0.060 0.000 1.055 159 L CA -0.309 54.569 54.840 0.062 0.000 0.863 159 L CB 1.199 43.312 42.059 0.091 0.000 1.245 159 L HN 0.432 nan 8.230 nan 0.000 0.432 160 S N -0.903 114.804 115.700 0.012 0.000 2.575 160 S HA 0.150 4.620 4.470 0.000 0.000 0.230 160 S C 0.770 175.337 174.600 -0.057 0.000 1.062 160 S CA -0.380 57.819 58.200 -0.003 0.000 0.913 160 S CB 0.428 63.628 63.200 -0.000 0.000 0.837 160 S HN 0.433 nan 8.310 nan 0.000 0.487 161 S N 1.403 117.064 115.700 -0.066 0.000 2.576 161 S HA 0.513 4.984 4.470 0.000 0.000 0.276 161 S C 1.284 175.798 174.600 -0.142 0.000 1.339 161 S CA 0.335 58.479 58.200 -0.093 0.000 1.039 161 S CB 0.561 63.721 63.200 -0.066 0.000 0.902 161 S HN 1.092 nan 8.310 nan 0.000 0.516 162 G N 1.109 109.803 108.800 -0.177 0.000 2.155 162 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 162 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 162 G C 0.056 174.775 174.900 -0.303 0.000 0.983 162 G CA 0.146 45.120 45.100 -0.210 0.000 0.676 162 G HN 0.672 nan 8.290 nan 0.000 0.528 163 V N 2.151 121.865 119.914 -0.334 0.000 2.465 163 V HA 0.472 4.592 4.120 0.000 0.000 0.279 163 V C 0.216 176.036 176.094 -0.457 0.000 1.045 163 V CA -0.628 61.494 62.300 -0.297 0.000 0.938 163 V CB 1.370 33.126 31.823 -0.113 0.000 0.986 163 V HN 0.356 nan 8.190 nan 0.000 0.467 164 H N 2.483 121.490 119.070 -0.105 0.000 2.646 164 H HA 0.405 4.961 4.556 0.000 0.000 0.328 164 H C -0.503 174.668 175.328 -0.263 0.000 0.998 164 H CA -0.367 55.525 56.048 -0.259 0.000 1.225 164 H CB 1.918 31.487 29.762 -0.323 0.000 1.457 164 H HN 0.537 nan 8.280 nan 0.000 0.505 165 T N 5.020 119.460 114.554 -0.191 0.000 2.770 165 T HA 0.329 4.679 4.350 0.000 0.000 0.283 165 T C 0.071 174.660 174.700 -0.185 0.000 0.988 165 T CA -0.506 61.559 62.100 -0.059 0.000 0.957 165 T CB 0.287 69.174 68.868 0.032 0.000 0.930 165 T HN 0.191 nan 8.240 nan 0.000 0.443 166 F N 3.371 123.386 119.950 0.108 0.000 2.379 166 F HA 0.445 4.972 4.527 0.000 0.000 0.332 166 F C -1.733 174.115 175.800 0.080 0.000 1.096 166 F CA -2.568 55.485 58.000 0.089 0.000 1.105 166 F CB 0.263 39.313 39.000 0.083 0.000 1.189 166 F HN 0.325 nan 8.300 nan 0.000 0.515 167 P HA 0.098 nan 4.420 nan 0.000 0.265 167 P C -0.850 176.563 177.300 0.189 0.000 1.193 167 P CA -0.232 62.967 63.100 0.165 0.000 0.765 167 P CB 0.334 32.120 31.700 0.142 0.000 0.823 168 A N 3.263 126.180 122.820 0.162 0.000 2.511 168 A HA 0.317 4.637 4.320 0.000 0.000 0.242 168 A C -0.063 177.678 177.584 0.262 0.000 1.069 168 A CA -0.005 52.156 52.037 0.208 0.000 0.763 168 A CB -0.052 19.007 19.000 0.098 0.000 1.001 168 A HN 0.390 nan 8.150 nan 0.000 0.498 169 V N 3.666 123.733 119.914 0.255 0.000 2.495 169 V HA 0.350 4.470 4.120 0.000 0.000 0.298 169 V C -0.275 175.874 176.094 0.092 0.000 1.031 169 V CA -0.559 61.847 62.300 0.177 0.000 0.871 169 V CB 1.377 33.259 31.823 0.098 0.000 0.988 169 V HN 0.819 nan 8.190 nan 0.000 0.432 170 L N 4.665 125.852 121.223 -0.059 0.000 2.276 170 L HA 0.561 4.901 4.340 0.000 0.000 0.286 170 L C -0.261 176.498 176.870 -0.185 0.000 1.061 170 L CA 0.798 55.418 54.840 -0.366 0.000 0.807 170 L CB 0.874 42.615 42.059 -0.529 0.000 1.177 170 L HN 0.725 nan 8.230 nan 0.000 0.429 171 Q N 3.103 122.797 119.800 -0.177 0.000 2.268 171 Q HA 0.267 4.607 4.340 0.000 0.000 0.266 171 Q C -0.443 175.494 176.000 -0.105 0.000 1.006 171 Q CA -0.371 55.370 55.803 -0.103 0.000 0.824 171 Q CB 2.107 30.812 28.738 -0.056 0.000 1.306 171 Q HN 0.786 nan 8.270 nan 0.000 0.424 172 S N 3.467 119.113 115.700 -0.090 0.000 3.559 172 S HA -0.195 4.275 4.470 0.000 0.000 0.369 172 S C 0.027 174.554 174.600 -0.122 0.000 0.987 172 S CA 1.275 59.423 58.200 -0.087 0.000 1.187 172 S CB -0.941 62.223 63.200 -0.059 0.000 0.914 172 S HN 0.909 nan 8.310 nan 0.000 0.480 173 D N -2.392 117.908 120.400 -0.167 0.000 2.603 173 D HA -0.192 4.448 4.640 0.000 0.000 0.180 173 D C 0.028 176.162 176.300 -0.276 0.000 0.972 173 D CA 1.720 55.575 54.000 -0.242 0.000 1.022 173 D CB -0.818 39.842 40.800 -0.233 0.000 1.079 173 D HN 0.563 nan 8.370 nan 0.000 0.455 174 L N 0.014 121.112 121.223 -0.208 0.000 2.341 174 L HA 0.499 4.839 4.340 0.000 0.000 0.267 174 L C -0.163 176.547 176.870 -0.266 0.000 1.009 174 L CA -1.008 53.737 54.840 -0.157 0.000 0.819 174 L CB 1.308 43.328 42.059 -0.066 0.000 1.323 174 L HN -0.210 nan 8.230 nan 0.000 0.425 175 Y N 0.121 120.233 120.300 -0.314 0.000 2.301 175 Y HA 0.397 4.947 4.550 0.000 0.000 0.325 175 Y C 0.436 176.123 175.900 -0.355 0.000 1.203 175 Y CA -0.060 57.753 58.100 -0.478 0.000 1.255 175 Y CB 1.766 39.580 38.460 -1.076 0.000 1.232 175 Y HN 0.390 nan 8.280 nan 0.000 0.501 176 T N 4.792 119.384 114.554 0.062 0.000 2.876 176 T HA 0.662 5.012 4.350 0.000 0.000 0.289 176 T C -1.480 173.350 174.700 0.218 0.000 1.014 176 T CA -0.714 61.473 62.100 0.146 0.000 0.986 176 T CB 1.108 70.034 68.868 0.097 0.000 1.021 176 T HN 0.561 nan 8.240 nan 0.000 0.458 177 L N 2.268 123.642 121.223 0.252 0.000 2.472 177 L HA 0.812 5.152 4.340 0.000 0.000 0.260 177 L C -0.919 176.068 176.870 0.196 0.000 0.963 177 L CA -0.448 54.534 54.840 0.237 0.000 0.829 177 L CB 2.014 44.236 42.059 0.271 0.000 1.348 177 L HN 0.792 nan 8.230 nan 0.000 0.408 178 S N 1.796 117.631 115.700 0.225 0.000 2.634 178 S HA 0.851 5.321 4.470 0.000 0.000 0.296 178 S C -0.803 174.030 174.600 0.388 0.000 1.104 178 S CA -0.681 57.663 58.200 0.239 0.000 0.920 178 S CB 1.860 65.142 63.200 0.137 0.000 1.111 178 S HN 0.730 nan 8.310 nan 0.000 0.493 179 S N 0.773 116.701 115.700 0.379 0.000 2.572 179 S HA 0.702 5.172 4.470 0.000 0.000 0.274 179 S C -0.803 174.094 174.600 0.496 0.000 1.150 179 S CA -0.483 57.992 58.200 0.459 0.000 0.944 179 S CB 1.112 64.563 63.200 0.419 0.000 1.071 179 S HN 1.324 nan 8.310 nan 0.000 0.479 180 S N 2.799 118.730 115.700 0.386 0.000 2.621 180 S HA 0.879 5.349 4.470 0.000 0.000 0.302 180 S C -0.805 173.695 174.600 -0.167 0.000 1.093 180 S CA -0.743 57.546 58.200 0.148 0.000 1.017 180 S CB 1.658 64.974 63.200 0.194 0.000 1.077 180 S HN 1.102 nan 8.310 nan 0.000 0.517 181 V N 1.501 121.119 119.914 -0.494 0.000 2.686 181 V HA 0.670 4.790 4.120 0.000 0.000 0.306 181 V C -1.140 174.700 176.094 -0.423 0.000 1.065 181 V CA -0.155 61.747 62.300 -0.665 0.000 0.894 181 V CB 2.199 33.189 31.823 -1.388 0.000 1.004 181 V HN 1.133 nan 8.190 nan 0.000 0.424 182 T N 6.450 120.840 114.554 -0.273 0.000 2.791 182 T HA 0.649 4.999 4.350 0.000 0.000 0.288 182 T C -0.434 174.174 174.700 -0.152 0.000 0.999 182 T CA -0.281 61.716 62.100 -0.172 0.000 0.952 182 T CB 1.197 70.017 68.868 -0.080 0.000 0.938 182 T HN 1.051 nan 8.240 nan 0.000 0.444 183 V N 1.658 121.495 119.914 -0.129 0.000 3.046 183 V HA 0.816 4.936 4.120 0.000 0.000 0.316 183 V C -3.039 173.045 176.094 -0.018 0.000 1.104 183 V CA -3.505 58.752 62.300 -0.071 0.000 1.006 183 V CB 1.599 33.387 31.823 -0.058 0.000 1.058 183 V HN 0.429 nan 8.190 nan 0.000 0.440 184 P HA 0.223 nan 4.420 nan 0.000 0.265 184 P C 0.790 178.127 177.300 0.062 0.000 1.193 184 P CA 0.314 63.430 63.100 0.026 0.000 0.765 184 P CB 0.806 32.520 31.700 0.023 0.000 0.823 185 S N 1.620 117.359 115.700 0.065 0.000 2.419 185 S HA -0.171 4.300 4.470 0.000 0.000 0.235 185 S C 1.798 176.451 174.600 0.089 0.000 1.019 185 S CA 1.830 60.090 58.200 0.099 0.000 0.982 185 S CB -0.840 62.405 63.200 0.075 0.000 0.789 185 S HN 0.676 nan 8.310 nan 0.000 0.490 186 S N 1.624 117.359 115.700 0.058 0.000 2.474 186 S HA -0.124 4.346 4.470 0.000 0.000 0.235 186 S C 1.834 176.461 174.600 0.046 0.000 0.997 186 S CA 1.280 59.504 58.200 0.040 0.000 0.949 186 S CB -0.927 62.290 63.200 0.027 0.000 0.766 186 S HN 0.757 nan 8.310 nan 0.000 0.517 187 T N -1.605 112.996 114.554 0.077 0.000 3.000 187 T HA 0.066 4.416 4.350 0.000 0.000 0.233 187 T C 0.406 175.183 174.700 0.129 0.000 1.036 187 T CA -0.168 61.987 62.100 0.092 0.000 1.333 187 T CB -1.098 67.827 68.868 0.095 0.000 1.048 187 T HN 0.531 nan 8.240 nan 0.000 0.425 188 W N 5.075 126.374 121.300 -0.002 0.000 2.181 188 W HA 0.350 5.010 4.660 0.000 0.000 0.335 188 W C -1.877 174.646 176.519 0.006 0.000 1.310 188 W CA -1.908 55.440 57.345 0.005 0.000 1.226 188 W CB 0.841 30.302 29.460 0.001 0.000 1.155 188 W HN 0.252 nan 8.180 nan 0.000 0.565 189 P HA -0.086 nan 4.420 nan 0.000 0.249 189 P C 1.222 178.260 177.300 -0.437 0.000 1.229 189 P CA 1.166 63.530 63.100 -1.227 0.000 0.788 189 P CB 0.080 30.965 31.700 -1.358 0.000 1.072 190 S N -0.526 115.036 115.700 -0.231 0.000 2.359 190 S HA -0.119 4.351 4.470 0.000 0.000 0.224 190 S C 0.998 175.569 174.600 -0.049 0.000 1.035 190 S CA 0.879 59.011 58.200 -0.112 0.000 1.018 190 S CB -0.784 62.378 63.200 -0.064 0.000 0.876 190 S HN 0.172 nan 8.310 nan 0.000 0.448 191 E N 1.383 121.585 120.200 0.004 0.000 2.277 191 E HA 0.340 4.690 4.350 0.000 0.000 0.274 191 E C -0.351 176.323 176.600 0.122 0.000 1.022 191 E CA -0.180 56.256 56.400 0.060 0.000 0.853 191 E CB 1.334 31.084 29.700 0.083 0.000 1.086 191 E HN 0.240 nan 8.360 nan 0.000 0.397 192 T N 0.794 115.424 114.554 0.126 0.000 2.897 192 T HA 0.345 4.695 4.350 0.000 0.000 0.294 192 T C -0.573 174.271 174.700 0.240 0.000 1.004 192 T CA -0.487 61.721 62.100 0.179 0.000 1.106 192 T CB 0.385 69.325 68.868 0.118 0.000 0.949 192 T HN 0.137 nan 8.240 nan 0.000 0.520 193 V N 4.859 124.969 119.914 0.327 0.000 2.577 193 V HA 0.584 4.704 4.120 0.000 0.000 0.303 193 V C -0.160 176.122 176.094 0.312 0.000 1.042 193 V CA -0.740 61.739 62.300 0.299 0.000 0.872 193 V CB 2.293 34.245 31.823 0.215 0.000 0.998 193 V HN 1.065 nan 8.190 nan 0.000 0.423 194 T N 3.206 117.947 114.554 0.312 0.000 2.921 194 T HA 0.368 4.718 4.350 0.000 0.000 0.297 194 T C -0.348 174.368 174.700 0.026 0.000 1.013 194 T CA -0.468 61.735 62.100 0.171 0.000 0.990 194 T CB 1.273 70.196 68.868 0.092 0.000 1.023 194 T HN 0.983 nan 8.240 nan 0.000 0.447 195 c N 3.053 121.465 118.600 -0.314 0.000 2.388 195 c HA 0.761 5.331 4.570 0.000 0.000 0.362 195 c C -0.021 173.793 174.090 -0.460 0.000 1.266 195 c CA -1.097 54.707 56.329 -0.876 0.000 2.028 195 c CB -1.057 40.664 42.510 -1.315 0.000 2.440 195 c HN 0.897 nan 8.230 nan 0.000 0.547 196 N N 1.653 120.090 118.700 -0.438 0.000 2.417 196 N HA 0.606 5.346 4.740 0.000 0.000 0.274 196 N C -1.261 174.087 175.510 -0.269 0.000 0.987 196 N CA -0.556 52.338 53.050 -0.260 0.000 0.912 196 N CB 1.885 40.270 38.487 -0.171 0.000 1.177 196 N HN 0.624 nan 8.380 nan 0.000 0.490 197 V N 1.208 120.991 119.914 -0.219 0.000 2.407 197 V HA 0.742 4.862 4.120 0.000 0.000 0.291 197 V C -0.320 175.680 176.094 -0.157 0.000 1.018 197 V CA -0.818 61.355 62.300 -0.213 0.000 0.842 197 V CB 1.122 32.805 31.823 -0.234 0.000 0.996 197 V HN 0.819 nan 8.190 nan 0.000 0.426 198 A N 3.319 126.056 122.820 -0.138 0.000 2.304 198 A HA 0.679 4.999 4.320 0.000 0.000 0.323 198 A C -0.413 177.137 177.584 -0.056 0.000 1.195 198 A CA -0.447 51.537 52.037 -0.088 0.000 0.826 198 A CB 0.498 19.450 19.000 -0.080 0.000 1.184 198 A HN 0.993 nan 8.150 nan 0.000 0.496 199 H N 4.459 123.435 119.070 -0.157 0.000 2.675 199 H HA 0.274 4.830 4.556 0.000 0.000 0.258 199 H C -2.209 173.062 175.328 -0.095 0.000 1.271 199 H CA -1.976 53.977 56.048 -0.159 0.000 1.462 199 H CB 1.344 31.001 29.762 -0.175 0.000 1.467 199 H HN 0.406 nan 8.280 nan 0.000 0.501 200 P HA -0.183 nan 4.420 nan 0.000 0.216 200 P C 1.393 178.521 177.300 -0.285 0.000 1.150 200 P CA 1.791 64.777 63.100 -0.189 0.000 0.843 200 P CB 0.223 31.846 31.700 -0.128 0.000 0.787 201 A N -0.168 122.363 122.820 -0.483 0.000 1.972 201 A HA -0.144 4.176 4.320 0.000 0.000 0.219 201 A C 2.173 179.562 177.584 -0.326 0.000 1.169 201 A CA 2.095 53.901 52.037 -0.385 0.000 0.635 201 A CB -1.317 17.471 19.000 -0.353 0.000 0.810 201 A HN 0.356 nan 8.150 nan 0.000 0.446 202 S N -1.864 113.558 115.700 -0.463 0.000 2.577 202 S HA 0.253 4.723 4.470 0.000 0.000 0.219 202 S C 0.502 175.053 174.600 -0.081 0.000 0.962 202 S CA 0.734 58.851 58.200 -0.138 0.000 0.921 202 S CB -0.474 62.770 63.200 0.075 0.000 0.789 202 S HN 0.695 nan 8.310 nan 0.000 0.497 203 S N 0.915 116.542 115.700 -0.122 0.000 3.628 203 S HA -0.115 4.355 4.470 0.000 0.000 0.373 203 S C -0.157 174.419 174.600 -0.040 0.000 0.968 203 S CA 0.954 59.111 58.200 -0.071 0.000 1.215 203 S CB -2.052 61.120 63.200 -0.048 0.000 0.912 203 S HN 0.807 nan 8.310 nan 0.000 0.495 204 T N 1.580 116.115 114.554 -0.033 0.000 2.886 204 T HA 0.544 4.894 4.350 0.000 0.000 0.292 204 T C -0.585 174.103 174.700 -0.020 0.000 1.012 204 T CA -0.791 61.304 62.100 -0.007 0.000 0.982 204 T CB 1.874 70.764 68.868 0.036 0.000 1.018 204 T HN 0.154 nan 8.240 nan 0.000 0.451 205 K N 1.488 121.868 120.400 -0.033 0.000 2.427 205 K HA 0.809 5.129 4.320 0.000 0.000 0.252 205 K C -0.916 175.650 176.600 -0.057 0.000 0.931 205 K CA -0.920 55.335 56.287 -0.052 0.000 0.793 205 K CB 2.349 34.818 32.500 -0.053 0.000 1.211 205 K HN 0.522 nan 8.250 nan 0.000 0.426 206 V N 1.871 121.736 119.914 -0.081 0.000 2.531 206 V HA 0.414 4.534 4.120 0.000 0.000 0.301 206 V C -1.036 174.999 176.094 -0.099 0.000 1.034 206 V CA -0.972 61.279 62.300 -0.082 0.000 0.865 206 V CB 1.994 33.759 31.823 -0.096 0.000 0.995 206 V HN 0.861 nan 8.190 nan 0.000 0.424 207 D N 3.663 124.019 120.400 -0.073 0.000 2.280 207 D HA 0.461 5.101 4.640 0.000 0.000 0.236 207 D C -0.365 175.905 176.300 -0.051 0.000 1.082 207 D CA -0.485 53.471 54.000 -0.074 0.000 0.834 207 D CB 2.345 43.118 40.800 -0.045 0.000 1.100 207 D HN 0.328 nan 8.370 nan 0.000 0.486 208 K N 1.806 122.167 120.400 -0.064 0.000 2.507 208 K HA 0.166 4.486 4.320 0.000 0.000 0.253 208 K C -0.451 176.165 176.600 0.028 0.000 0.969 208 K CA -0.676 55.601 56.287 -0.016 0.000 0.908 208 K CB 1.042 33.524 32.500 -0.030 0.000 1.127 208 K HN 0.109 nan 8.250 nan 0.000 0.437 209 K N 4.919 125.360 120.400 0.068 0.000 2.368 209 K HA 0.145 4.466 4.320 0.000 0.000 0.282 209 K C -0.274 176.430 176.600 0.173 0.000 1.035 209 K CA -0.421 55.941 56.287 0.126 0.000 0.973 209 K CB 0.473 33.042 32.500 0.115 0.000 0.957 209 K HN 0.486 nan 8.250 nan 0.000 0.474 210 I N 5.393 126.112 120.570 0.248 0.000 2.337 210 I HA 0.108 4.279 4.170 0.000 0.000 0.291 210 I C 0.076 176.460 176.117 0.446 0.000 1.046 210 I CA -0.320 61.152 61.300 0.287 0.000 1.324 210 I CB 0.681 38.804 38.000 0.204 0.000 1.409 210 I HN 0.331 nan 8.210 nan 0.000 0.494 211 V N 9.310 129.432 119.914 0.348 0.000 2.581 211 V HA 0.463 4.583 4.120 0.000 0.000 0.303 211 V C -1.842 174.465 176.094 0.354 0.000 1.041 211 V CA -1.622 60.860 62.300 0.302 0.000 0.907 211 V CB 2.386 34.308 31.823 0.164 0.000 0.994 211 V HN 0.619 nan 8.190 nan 0.000 0.442 212 P HA 0.197 nan 4.420 nan 0.000 0.269 212 P C -0.707 176.685 177.300 0.152 0.000 1.209 212 P CA -0.247 62.995 63.100 0.237 0.000 0.776 212 P CB 0.559 32.224 31.700 -0.059 0.000 0.876 213 R N 1.316 121.909 120.500 0.154 0.000 2.539 213 R HA 0.246 4.586 4.340 0.000 0.000 0.275 213 R C 0.200 176.537 176.300 0.063 0.000 1.077 213 R CA -0.480 55.681 56.100 0.101 0.000 1.097 213 R CB 0.366 30.723 30.300 0.095 0.000 1.018 213 R HN 0.480 nan 8.270 nan 0.000 0.483 214 D N 1.475 121.904 120.400 0.048 0.000 2.302 214 D HA 0.131 4.771 4.640 0.000 0.000 0.248 214 D C 0.780 177.096 176.300 0.027 0.000 1.094 214 D CA 0.105 54.124 54.000 0.031 0.000 0.897 214 D CB 0.892 41.708 40.800 0.026 0.000 1.200 214 D HN 0.771 nan 8.370 nan 0.000 0.429 215 C N 0.000 119.312 119.300 0.020 0.000 2.653 215 C HA 0.000 4.460 4.460 0.000 0.000 0.325 215 C CA 0.000 59.028 59.018 0.016 0.000 1.963 215 C CB 0.000 27.748 27.740 0.013 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568