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 2ou5_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSDTVLTGL LDTVWQQFGR GTKDRHHPAR HPTLATIGTD GPDLRTLVLR DATA SEQUENCE AASHAEATLE FHTDAASPKV AHIRRDARVA IHIWIPKASL QVRAKAIAKI DATA SEQUENCE LPGDPNLFAQ LPEAARXNYQ GPVPGTPLPA EPDATPNRFT RLICHLSEID DATA SEQUENCE VLHLTTPHQR AVYTAPDWRG IWVSP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.791 174.900 -0.182 0.000 0.946 0 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 3 D N 1.571 122.109 120.400 0.230 0.000 2.182 3 D HA -0.018 4.622 4.640 -0.000 0.000 0.201 3 D C 1.780 178.175 176.300 0.160 0.000 0.986 3 D CA 2.145 56.244 54.000 0.165 0.000 0.847 3 D CB -0.611 40.256 40.800 0.112 0.000 0.942 3 D HN 0.665 nan 8.370 nan 0.000 0.467 4 T N 0.089 114.737 114.554 0.157 0.000 2.708 4 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 4 T C 2.230 177.031 174.700 0.169 0.000 1.037 4 T CA 0.758 62.939 62.100 0.135 0.000 1.146 4 T CB -0.314 68.619 68.868 0.108 0.000 0.865 4 T HN -0.009 nan 8.240 nan 0.000 0.435 5 V N 1.436 121.493 119.914 0.238 0.000 2.358 5 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 5 V C 2.506 178.805 176.094 0.342 0.000 1.047 5 V CA 1.337 63.823 62.300 0.309 0.000 1.035 5 V CB -0.691 31.362 31.823 0.384 0.000 0.658 5 V HN 0.414 nan 8.190 nan 0.000 0.452 6 L N -0.235 121.181 121.223 0.322 0.000 1.990 6 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 6 L C 2.681 179.663 176.870 0.187 0.000 1.072 6 L CA 2.341 57.220 54.840 0.065 0.000 0.755 6 L CB -0.926 41.033 42.059 -0.166 0.000 0.889 6 L HN 0.377 nan 8.230 nan 0.000 0.432 7 T N -0.701 113.947 114.554 0.156 0.000 2.720 7 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 7 T C 1.715 176.458 174.700 0.071 0.000 1.037 7 T CA 1.341 63.512 62.100 0.118 0.000 1.144 7 T CB -0.637 68.292 68.868 0.101 0.000 0.864 7 T HN 0.588 nan 8.240 nan 0.000 0.444 8 G N 1.092 109.945 108.800 0.089 0.000 2.432 8 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 8 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 8 G C 1.501 176.413 174.900 0.021 0.000 1.135 8 G CA 0.593 45.729 45.100 0.060 0.000 0.767 8 G HN 0.416 nan 8.290 nan 0.000 0.550 9 L N -0.109 121.144 121.223 0.050 0.000 2.109 9 L HA 0.224 4.564 4.340 -0.000 0.000 0.207 9 L C 2.422 179.195 176.870 -0.161 0.000 1.086 9 L CA 1.193 56.032 54.840 -0.002 0.000 0.760 9 L CB -0.421 41.728 42.059 0.150 0.000 0.910 9 L HN 0.169 nan 8.230 nan 0.000 0.437 10 L N -0.505 120.549 121.223 -0.281 0.000 2.109 10 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 10 L C 2.004 178.735 176.870 -0.232 0.000 1.086 10 L CA 1.668 56.208 54.840 -0.500 0.000 0.760 10 L CB -0.927 40.649 42.059 -0.805 0.000 0.910 10 L HN 0.272 nan 8.230 nan 0.000 0.437 11 D N -0.955 119.390 120.400 -0.091 0.000 2.133 11 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 11 D C 2.025 178.275 176.300 -0.084 0.000 0.997 11 D CA 1.860 55.853 54.000 -0.012 0.000 0.840 11 D CB -0.283 40.538 40.800 0.034 0.000 0.947 11 D HN 0.359 nan 8.370 nan 0.000 0.452 12 T N 0.566 115.039 114.554 -0.136 0.000 2.746 12 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 12 T C 2.274 176.797 174.700 -0.295 0.000 1.039 12 T CA 0.735 62.730 62.100 -0.175 0.000 1.142 12 T CB -0.333 68.430 68.868 -0.176 0.000 0.866 12 T HN -0.024 nan 8.240 nan 0.000 0.444 13 V N -0.165 119.494 119.914 -0.425 0.000 2.287 13 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 13 V C 2.072 177.582 176.094 -0.973 0.000 1.053 13 V CA 1.619 63.470 62.300 -0.749 0.000 1.027 13 V CB -0.692 30.634 31.823 -0.828 0.000 0.646 13 V HN 0.614 nan 8.190 nan 0.000 0.447 14 W N -0.615 120.318 121.300 -0.610 0.000 2.402 14 W HA -0.115 4.545 4.660 -0.000 0.000 0.286 14 W C 2.680 179.034 176.519 -0.275 0.000 1.221 14 W CA 1.235 58.301 57.345 -0.464 0.000 1.257 14 W CB -0.236 28.822 29.460 -0.671 0.000 1.120 14 W HN 0.155 nan 8.180 nan 0.000 0.551 15 Q N 0.346 120.107 119.800 -0.065 0.000 2.124 15 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 15 Q C 1.970 177.885 176.000 -0.142 0.000 0.977 15 Q CA 1.344 57.108 55.803 -0.065 0.000 0.850 15 Q CB -0.166 28.535 28.738 -0.062 0.000 0.901 15 Q HN 0.324 nan 8.270 nan 0.000 0.429 16 Q N -0.540 119.112 119.800 -0.247 0.000 2.079 16 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 16 Q C 2.021 177.863 176.000 -0.262 0.000 0.974 16 Q CA 0.861 56.504 55.803 -0.267 0.000 0.840 16 Q CB -0.378 28.209 28.738 -0.251 0.000 0.898 16 Q HN 0.348 nan 8.270 nan 0.000 0.430 17 F N 0.660 120.459 119.950 -0.250 0.000 2.126 17 F HA -0.104 4.423 4.527 0.000 0.000 0.299 17 F C 2.440 178.126 175.800 -0.191 0.000 1.096 17 F CA 1.111 58.969 58.000 -0.238 0.000 1.255 17 F CB -1.362 37.470 39.000 -0.279 0.000 0.997 17 F HN 0.142 nan 8.300 nan 0.000 0.479 18 G N 0.051 108.882 108.800 0.053 0.000 2.459 18 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 18 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 18 G C 1.951 176.779 174.900 -0.121 0.000 1.183 18 G CA 0.665 45.756 45.100 -0.014 0.000 0.776 18 G HN 0.081 nan 8.290 nan 0.000 0.552 19 R N 0.756 121.118 120.500 -0.231 0.000 2.103 19 R HA -0.083 4.257 4.340 -0.000 0.000 0.242 19 R C 2.802 178.850 176.300 -0.420 0.000 1.142 19 R CA 1.261 57.138 56.100 -0.371 0.000 0.960 19 R CB -1.605 28.326 30.300 -0.616 0.000 0.858 19 R HN 0.374 nan 8.270 nan 0.000 0.439 20 G N 0.328 108.863 108.800 -0.441 0.000 2.442 20 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 20 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 20 G C 1.456 176.265 174.900 -0.153 0.000 1.141 20 G CA 1.603 46.568 45.100 -0.226 0.000 0.763 20 G HN 0.519 nan 8.290 nan 0.000 0.554 21 T N -1.538 112.935 114.554 -0.136 0.000 2.985 21 T HA 0.101 4.451 4.350 -0.000 0.000 0.266 21 T C 2.132 176.770 174.700 -0.104 0.000 1.076 21 T CA 1.081 63.108 62.100 -0.121 0.000 1.135 21 T CB 0.038 68.842 68.868 -0.106 0.000 0.890 21 T HN 0.134 nan 8.240 nan 0.000 0.480 22 K N 0.947 121.286 120.400 -0.102 0.000 2.242 22 K HA 0.183 4.503 4.320 -0.000 0.000 0.200 22 K C 0.257 176.815 176.600 -0.069 0.000 1.050 22 K CA 0.399 56.640 56.287 -0.076 0.000 0.981 22 K CB 0.041 32.501 32.500 -0.066 0.000 0.795 22 K HN 0.409 nan 8.250 nan 0.000 0.477 23 D N 0.661 121.017 120.400 -0.073 0.000 2.453 23 D HA 0.182 4.822 4.640 -0.000 0.000 0.238 23 D C 0.566 176.834 176.300 -0.054 0.000 1.088 23 D CA -0.247 53.733 54.000 -0.035 0.000 0.854 23 D CB 0.890 41.710 40.800 0.034 0.000 1.076 23 D HN -0.193 nan 8.370 nan 0.000 0.533 24 R N 1.385 121.801 120.500 -0.140 0.000 2.200 24 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 24 R C 0.967 177.176 176.300 -0.151 0.000 1.127 24 R CA 1.072 57.051 56.100 -0.202 0.000 0.989 24 R CB 0.043 30.165 30.300 -0.297 0.000 0.869 24 R HN 0.541 nan 8.270 nan 0.000 0.459 25 H N -1.608 117.505 119.070 0.071 0.000 2.551 25 H HA 0.074 4.630 4.556 -0.000 0.000 0.271 25 H C 0.117 175.488 175.328 0.071 0.000 0.984 25 H CA 0.123 56.215 56.048 0.073 0.000 1.164 25 H CB -0.021 29.767 29.762 0.042 0.000 1.437 25 H HN 0.146 nan 8.280 nan 0.000 0.550 26 H N 1.979 121.090 119.070 0.069 0.000 2.610 26 H HA 0.062 4.618 4.556 -0.000 0.000 0.336 26 H C -1.667 173.673 175.328 0.020 0.000 1.087 26 H CA -1.881 54.179 56.048 0.019 0.000 1.405 26 H CB 1.980 31.730 29.762 -0.019 0.000 1.460 26 H HN -0.027 nan 8.280 nan 0.000 0.538 27 P HA -0.124 nan 4.420 nan 0.000 0.217 27 P C 0.901 178.314 177.300 0.189 0.000 1.148 27 P CA 1.789 64.916 63.100 0.044 0.000 0.828 27 P CB 0.066 31.694 31.700 -0.120 0.000 0.783 28 A N -0.572 122.485 122.820 0.395 0.000 2.209 28 A HA -0.110 4.210 4.320 -0.000 0.000 0.212 28 A C 2.248 179.890 177.584 0.097 0.000 1.158 28 A CA 0.914 53.092 52.037 0.235 0.000 0.742 28 A CB -0.911 18.197 19.000 0.180 0.000 0.790 28 A HN -0.034 nan 8.150 nan 0.000 0.472 29 R N 0.354 120.869 120.500 0.025 0.000 2.120 29 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 29 R C -0.151 175.962 176.300 -0.313 0.000 1.123 29 R CA 1.627 57.594 56.100 -0.221 0.000 0.975 29 R CB -0.605 29.474 30.300 -0.369 0.000 0.866 29 R HN 0.657 nan 8.270 nan 0.000 0.446 30 H N -0.405 118.741 119.070 0.127 0.000 2.336 30 H HA 0.351 4.907 4.556 -0.000 0.000 0.230 30 H C -2.304 173.100 175.328 0.127 0.000 1.426 30 H CA -2.275 53.844 56.048 0.119 0.000 1.359 30 H CB 0.890 30.706 29.762 0.091 0.000 1.555 30 H HN 0.212 nan 8.280 nan 0.000 0.512 31 P HA 0.090 nan 4.420 nan 0.000 0.274 31 P C -0.060 177.318 177.300 0.130 0.000 1.256 31 P CA -0.390 62.829 63.100 0.199 0.000 0.795 31 P CB 0.969 32.807 31.700 0.231 0.000 1.038 32 T N 1.163 115.798 114.554 0.136 0.000 2.771 32 T HA 0.468 4.818 4.350 -0.000 0.000 0.281 32 T C -0.373 174.338 174.700 0.019 0.000 0.982 32 T CA -0.293 61.855 62.100 0.081 0.000 0.978 32 T CB 0.345 69.297 68.868 0.141 0.000 0.930 32 T HN 0.201 nan 8.240 nan 0.000 0.447 33 L N 3.648 124.823 121.223 -0.081 0.000 2.296 33 L HA 0.801 5.141 4.340 -0.000 0.000 0.286 33 L C -0.254 176.597 176.870 -0.031 0.000 1.023 33 L CA -0.447 54.333 54.840 -0.100 0.000 0.812 33 L CB 0.725 42.627 42.059 -0.262 0.000 1.223 33 L HN 0.729 nan 8.230 nan 0.000 0.421 34 A N 3.220 126.044 122.820 0.006 0.000 2.305 34 A HA 0.807 5.127 4.320 -0.000 0.000 0.322 34 A C -0.120 177.486 177.584 0.036 0.000 1.187 34 A CA 0.077 52.127 52.037 0.022 0.000 0.825 34 A CB 0.659 19.673 19.000 0.023 0.000 1.164 34 A HN 0.811 nan 8.150 nan 0.000 0.498 35 T N -0.803 113.783 114.554 0.054 0.000 2.907 35 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 35 T C -0.331 174.365 174.700 -0.007 0.000 1.066 35 T CA -0.627 61.513 62.100 0.066 0.000 1.012 35 T CB 0.850 69.837 68.868 0.198 0.000 1.184 35 T HN 0.410 nan 8.240 nan 0.000 0.522 36 I N 2.029 122.572 120.570 -0.046 0.000 2.337 36 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 36 I C 1.245 177.157 176.117 -0.341 0.000 1.046 36 I CA -0.445 60.780 61.300 -0.124 0.000 1.324 36 I CB 0.560 38.518 38.000 -0.070 0.000 1.409 36 I HN 0.952 nan 8.210 nan 0.000 0.494 37 G N 3.301 111.826 108.800 -0.458 0.000 2.509 37 G HA2 0.210 4.170 3.960 -0.000 0.000 0.269 37 G HA3 0.210 4.170 3.960 -0.000 0.000 0.269 37 G C 1.040 175.714 174.900 -0.377 0.000 1.416 37 G CA 0.187 44.788 45.100 -0.831 0.000 1.052 37 G HN 0.596 nan 8.290 nan 0.000 0.542 38 T N -2.631 111.784 114.554 -0.231 0.000 2.951 38 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 38 T C 0.531 175.194 174.700 -0.062 0.000 1.073 38 T CA 1.556 63.606 62.100 -0.083 0.000 1.134 38 T CB 0.114 68.978 68.868 -0.006 0.000 0.884 38 T HN 0.389 nan 8.240 nan 0.000 0.479 39 D N 0.389 120.749 120.400 -0.067 0.000 2.714 39 D HA 0.471 5.111 4.640 -0.000 0.000 0.264 39 D C 0.214 176.485 176.300 -0.048 0.000 1.231 39 D CA 0.650 54.623 54.000 -0.044 0.000 0.802 39 D CB 0.274 41.060 40.800 -0.023 0.000 1.319 39 D HN 0.590 nan 8.370 nan 0.000 0.528 40 G N 1.902 110.664 108.800 -0.062 0.000 2.498 40 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.651 40 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.651 40 G C -2.773 172.083 174.900 -0.074 0.000 1.284 40 G CA -0.713 44.355 45.100 -0.054 0.000 0.950 40 G HN 0.239 nan 8.290 nan 0.000 0.511 41 P HA 0.479 nan 4.420 nan 0.000 0.274 41 P C -0.997 176.281 177.300 -0.036 0.000 1.237 41 P CA 0.212 63.283 63.100 -0.048 0.000 0.793 41 P CB 1.462 33.145 31.700 -0.029 0.000 0.977 42 D N 0.179 120.570 120.400 -0.015 0.000 2.756 42 D HA 0.613 5.253 4.640 -0.000 0.000 0.226 42 D C -0.989 175.334 176.300 0.039 0.000 1.186 42 D CA -0.432 53.588 54.000 0.033 0.000 0.845 42 D CB 1.458 42.325 40.800 0.113 0.000 1.610 42 D HN 0.393 nan 8.370 nan 0.000 0.465 43 L N -0.181 121.060 121.223 0.029 0.000 2.469 43 L HA 0.859 5.199 4.340 -0.000 0.000 0.256 43 L C -1.289 175.585 176.870 0.007 0.000 1.006 43 L CA -0.982 53.867 54.840 0.015 0.000 0.832 43 L CB 2.524 44.583 42.059 0.000 0.000 1.421 43 L HN 0.457 nan 8.230 nan 0.000 0.410 44 R N 0.015 120.510 120.500 -0.009 0.000 2.712 44 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 44 R C -1.587 174.695 176.300 -0.030 0.000 1.032 44 R CA -0.459 55.631 56.100 -0.016 0.000 0.874 44 R CB 1.084 31.371 30.300 -0.023 0.000 1.256 44 R HN 0.709 nan 8.270 nan 0.000 0.468 45 T N 2.438 116.985 114.554 -0.011 0.000 2.884 45 T HA 0.502 4.852 4.350 -0.000 0.000 0.298 45 T C 0.241 174.936 174.700 -0.008 0.000 0.998 45 T CA -0.197 61.909 62.100 0.010 0.000 1.124 45 T CB 0.282 69.163 68.868 0.022 0.000 0.931 45 T HN 0.312 nan 8.240 nan 0.000 0.531 46 L N 1.978 123.192 121.223 -0.016 0.000 2.283 46 L HA 0.636 4.976 4.340 -0.000 0.000 0.259 46 L C -0.448 176.562 176.870 0.233 0.000 1.027 46 L CA -1.485 53.367 54.840 0.020 0.000 0.828 46 L CB 1.777 43.660 42.059 -0.294 0.000 1.380 46 L HN 0.269 nan 8.230 nan 0.000 0.425 47 V N 2.234 122.321 119.914 0.287 0.000 2.432 47 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 47 V C 0.037 176.285 176.094 0.255 0.000 1.046 47 V CA -0.415 62.025 62.300 0.233 0.000 0.945 47 V CB 1.304 33.228 31.823 0.169 0.000 0.992 47 V HN 0.369 nan 8.190 nan 0.000 0.471 48 L N 7.575 128.868 121.223 0.116 0.000 2.433 48 L HA 0.270 4.610 4.340 -0.000 0.000 0.275 48 L C 1.369 178.106 176.870 -0.221 0.000 1.128 48 L CA 0.700 55.455 54.840 -0.141 0.000 0.875 48 L CB 0.282 42.253 42.059 -0.148 0.000 1.171 48 L HN 0.503 nan 8.230 nan 0.000 0.463 49 R N 3.979 124.274 120.500 -0.342 0.000 2.156 49 R HA 0.480 4.820 4.340 -0.000 0.000 0.207 49 R C 0.023 176.169 176.300 -0.255 0.000 1.040 49 R CA 0.741 56.646 56.100 -0.326 0.000 1.013 49 R CB -0.264 29.676 30.300 -0.600 0.000 0.931 49 R HN 0.664 nan 8.270 nan 0.000 0.465 50 A N -0.138 122.504 122.820 -0.297 0.000 2.612 50 A HA 0.770 5.090 4.320 -0.000 0.000 0.293 50 A C -1.727 175.715 177.584 -0.237 0.000 1.075 50 A CA -0.159 51.754 52.037 -0.207 0.000 0.680 50 A CB 1.664 20.577 19.000 -0.146 0.000 1.279 50 A HN 0.141 nan 8.150 nan 0.000 0.411 51 A N 0.092 122.834 122.820 -0.129 0.000 2.488 51 A HA 0.827 5.147 4.320 -0.000 0.000 0.298 51 A C -0.593 177.007 177.584 0.027 0.000 1.044 51 A CA 0.174 52.183 52.037 -0.046 0.000 0.693 51 A CB 1.515 20.531 19.000 0.026 0.000 1.272 51 A HN 2.020 nan 8.150 nan 0.000 0.402 52 S N 0.757 116.465 115.700 0.015 0.000 2.733 52 S HA 0.330 4.800 4.470 -0.000 0.000 0.307 52 S C 0.626 174.961 174.600 -0.441 0.000 1.127 52 S CA -0.370 57.748 58.200 -0.137 0.000 1.097 52 S CB 0.184 63.306 63.200 -0.130 0.000 1.003 52 S HN 0.888 nan 8.310 nan 0.000 0.477 53 H N 4.228 122.770 119.070 -0.879 0.000 2.352 53 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 53 H C 2.020 176.766 175.328 -0.970 0.000 1.097 53 H CA 1.737 56.756 56.048 -1.715 0.000 1.311 53 H CB 0.125 29.140 29.762 -1.245 0.000 1.377 53 H HN 0.753 nan 8.280 nan 0.000 0.504 54 A N 0.772 123.317 122.820 -0.458 0.000 1.933 54 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 54 A C 2.030 179.500 177.584 -0.192 0.000 1.175 54 A CA 1.605 53.443 52.037 -0.331 0.000 0.628 54 A CB -0.077 18.783 19.000 -0.234 0.000 0.814 54 A HN 0.478 nan 8.150 nan 0.000 0.444 55 E N -0.868 119.238 120.200 -0.158 0.000 2.479 55 E HA 0.306 4.656 4.350 -0.000 0.000 0.193 55 E C 0.748 177.357 176.600 0.016 0.000 1.049 55 E CA 0.600 56.976 56.400 -0.041 0.000 0.870 55 E CB -0.345 29.336 29.700 -0.032 0.000 0.944 55 E HN 0.745 nan 8.360 nan 0.000 0.492 56 A N 1.832 124.596 122.820 -0.094 0.000 2.415 56 A HA -0.179 4.141 4.320 -0.000 0.000 0.292 56 A C 0.503 178.185 177.584 0.163 0.000 1.452 56 A CA 1.231 53.308 52.037 0.067 0.000 0.750 56 A CB -2.307 16.841 19.000 0.246 0.000 1.099 56 A HN 0.260 nan 8.150 nan 0.000 0.391 57 T N -1.594 112.998 114.554 0.063 0.000 2.893 57 T HA 0.792 5.142 4.350 -0.000 0.000 0.291 57 T C -0.409 174.235 174.700 -0.094 0.000 1.028 57 T CA -0.920 61.132 62.100 -0.080 0.000 0.995 57 T CB 2.048 70.769 68.868 -0.246 0.000 1.051 57 T HN 0.783 nan 8.240 nan 0.000 0.470 58 L N 1.271 122.355 121.223 -0.232 0.000 2.362 58 L HA 0.704 5.044 4.340 -0.000 0.000 0.271 58 L C -0.159 176.411 176.870 -0.499 0.000 1.002 58 L CA -0.915 53.667 54.840 -0.430 0.000 0.818 58 L CB 2.169 43.902 42.059 -0.543 0.000 1.298 58 L HN 0.820 nan 8.230 nan 0.000 0.420 59 E N 1.908 121.710 120.200 -0.663 0.000 2.210 59 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 59 E C -1.799 174.336 176.600 -0.775 0.000 0.883 59 E CA -0.499 55.601 56.400 -0.500 0.000 0.761 59 E CB 1.570 31.112 29.700 -0.262 0.000 1.156 59 E HN 0.322 nan 8.360 nan 0.000 0.412 60 F N 1.280 121.189 119.950 -0.069 0.000 2.593 60 F HA 0.438 4.965 4.527 -0.000 0.000 0.320 60 F C -0.082 175.765 175.800 0.077 0.000 1.060 60 F CA -0.679 57.285 58.000 -0.061 0.000 0.940 60 F CB 1.775 40.771 39.000 -0.008 0.000 1.268 60 F HN 0.452 nan 8.300 nan 0.000 0.475 61 H N -0.407 118.796 119.070 0.221 0.000 2.492 61 H HA 0.652 5.208 4.556 0.000 0.000 0.345 61 H C -0.503 174.996 175.328 0.286 0.000 1.136 61 H CA -0.728 55.404 56.048 0.140 0.000 1.202 61 H CB 2.312 32.175 29.762 0.167 0.000 1.524 61 H HN 0.594 nan 8.280 nan 0.000 0.506 62 T N 0.735 115.522 114.554 0.388 0.000 2.762 62 T HA 0.039 4.389 4.350 -0.000 0.000 0.301 62 T C -1.568 173.379 174.700 0.411 0.000 1.299 62 T CA -0.824 61.498 62.100 0.370 0.000 1.005 62 T CB 1.670 70.645 68.868 0.177 0.000 1.377 62 T HN 0.597 nan 8.240 nan 0.000 0.504 63 D N 1.047 121.627 120.400 0.300 0.000 2.280 63 D HA 0.519 5.159 4.640 -0.000 0.000 0.243 63 D C 1.163 177.540 176.300 0.127 0.000 1.129 63 D CA -0.004 54.156 54.000 0.267 0.000 0.848 63 D CB 1.579 42.458 40.800 0.132 0.000 1.107 63 D HN 0.647 nan 8.370 nan 0.000 0.471 64 A N 3.778 126.658 122.820 0.099 0.000 2.032 64 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 64 A C 1.860 179.458 177.584 0.024 0.000 1.165 64 A CA 1.909 53.969 52.037 0.038 0.000 0.645 64 A CB -0.322 18.688 19.000 0.015 0.000 0.807 64 A HN 0.616 nan 8.150 nan 0.000 0.453 65 A N 0.010 122.849 122.820 0.032 0.000 2.251 65 A HA 0.355 4.675 4.320 -0.000 0.000 0.209 65 A C 1.381 178.964 177.584 -0.001 0.000 1.187 65 A CA 0.700 52.746 52.037 0.015 0.000 0.823 65 A CB -0.642 18.371 19.000 0.021 0.000 0.846 65 A HN 0.766 nan 8.150 nan 0.000 0.486 66 S N -0.459 115.238 115.700 -0.005 0.000 2.592 66 S HA 0.343 4.813 4.470 -0.000 0.000 0.271 66 S C -1.748 172.799 174.600 -0.089 0.000 1.326 66 S CA -0.865 57.312 58.200 -0.038 0.000 1.024 66 S CB 0.826 64.007 63.200 -0.032 0.000 0.921 66 S HN 0.049 nan 8.310 nan 0.000 0.527 67 P HA -0.150 nan 4.420 nan 0.000 0.218 67 P C 1.402 178.379 177.300 -0.539 0.000 1.148 67 P CA 1.370 64.311 63.100 -0.264 0.000 0.822 67 P CB -0.038 31.515 31.700 -0.245 0.000 0.784 68 K N -0.370 119.774 120.400 -0.427 0.000 2.152 68 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 68 K C 1.643 178.144 176.600 -0.165 0.000 1.048 68 K CA 1.579 57.646 56.287 -0.366 0.000 0.933 68 K CB -1.213 31.191 32.500 -0.160 0.000 0.721 68 K HN -0.003 nan 8.250 nan 0.000 0.447 69 V N 1.835 121.688 119.914 -0.103 0.000 2.358 69 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 69 V C 2.746 178.838 176.094 -0.003 0.000 1.047 69 V CA 1.873 64.157 62.300 -0.026 0.000 1.035 69 V CB -0.660 31.157 31.823 -0.011 0.000 0.658 69 V HN 0.562 nan 8.190 nan 0.000 0.452 70 A N -0.815 121.990 122.820 -0.025 0.000 1.902 70 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 70 A C 1.989 179.646 177.584 0.121 0.000 1.181 70 A CA 2.056 54.113 52.037 0.034 0.000 0.623 70 A CB -0.899 18.119 19.000 0.031 0.000 0.818 70 A HN 0.738 nan 8.150 nan 0.000 0.443 71 H N -0.723 118.353 119.070 0.010 0.000 2.319 71 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 71 H C 1.979 177.315 175.328 0.013 0.000 1.092 71 H CA 1.407 57.460 56.048 0.009 0.000 1.302 71 H CB -0.151 29.614 29.762 0.006 0.000 1.373 71 H HN 0.458 nan 8.280 nan 0.000 0.497 72 I N 0.675 121.331 120.570 0.143 0.000 2.439 72 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 72 I C 2.350 178.507 176.117 0.067 0.000 1.139 72 I CA 0.822 62.176 61.300 0.090 0.000 1.438 72 I CB -0.145 37.897 38.000 0.071 0.000 1.085 72 I HN 0.198 nan 8.210 nan 0.000 0.427 73 R N 0.260 120.796 120.500 0.060 0.000 2.091 73 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 73 R C 2.585 178.910 176.300 0.042 0.000 1.136 73 R CA 1.418 57.544 56.100 0.044 0.000 0.959 73 R CB -0.452 29.870 30.300 0.037 0.000 0.856 73 R HN 0.255 nan 8.270 nan 0.000 0.437 74 R N -0.294 120.237 120.500 0.051 0.000 2.127 74 R HA 0.044 4.384 4.340 -0.000 0.000 0.217 74 R C 0.342 176.659 176.300 0.029 0.000 1.074 74 R CA 0.762 56.884 56.100 0.037 0.000 0.991 74 R CB -0.427 29.895 30.300 0.037 0.000 0.895 74 R HN 0.261 nan 8.270 nan 0.000 0.450 75 D N -1.646 118.777 120.400 0.038 0.000 2.470 75 D HA 0.397 5.037 4.640 -0.000 0.000 0.233 75 D C -0.002 176.326 176.300 0.046 0.000 1.372 75 D CA 0.009 54.028 54.000 0.032 0.000 0.994 75 D CB 1.679 42.490 40.800 0.017 0.000 1.377 75 D HN 0.047 nan 8.370 nan 0.000 0.586 76 A N 4.016 126.863 122.820 0.044 0.000 2.168 76 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 76 A C 1.038 178.660 177.584 0.063 0.000 1.152 76 A CA 0.403 52.473 52.037 0.055 0.000 0.716 76 A CB -0.041 18.989 19.000 0.049 0.000 0.794 76 A HN 0.447 nan 8.150 nan 0.000 0.465 77 R N 0.199 120.731 120.500 0.053 0.000 2.370 77 R HA 0.359 4.699 4.340 -0.000 0.000 0.309 77 R C -0.346 175.990 176.300 0.060 0.000 1.059 77 R CA 0.231 56.365 56.100 0.057 0.000 0.981 77 R CB 0.645 30.971 30.300 0.043 0.000 0.972 77 R HN 0.301 nan 8.270 nan 0.000 0.437 78 V N -0.935 119.022 119.914 0.073 0.000 3.141 78 V HA 0.974 5.094 4.120 -0.000 0.000 0.312 78 V C -0.805 175.335 176.094 0.077 0.000 1.157 78 V CA -1.119 61.222 62.300 0.069 0.000 1.041 78 V CB 2.152 34.017 31.823 0.070 0.000 1.071 78 V HN 0.778 nan 8.190 nan 0.000 0.441 79 A N 1.918 124.780 122.820 0.069 0.000 2.435 79 A HA 0.972 5.292 4.320 -0.000 0.000 0.304 79 A C -1.232 176.405 177.584 0.089 0.000 1.064 79 A CA -0.681 51.408 52.037 0.086 0.000 0.727 79 A CB 1.546 20.594 19.000 0.080 0.000 1.284 79 A HN 0.986 nan 8.150 nan 0.000 0.415 80 I N 1.980 122.621 120.570 0.118 0.000 2.545 80 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 80 I C -0.249 175.984 176.117 0.194 0.000 1.040 80 I CA -0.155 61.223 61.300 0.130 0.000 1.068 80 I CB 2.071 40.145 38.000 0.123 0.000 1.251 80 I HN 0.777 nan 8.210 nan 0.000 0.424 81 H N 6.640 125.769 119.070 0.098 0.000 2.717 81 H HA 0.718 5.274 4.556 -0.000 0.000 0.366 81 H C -1.801 173.618 175.328 0.152 0.000 1.132 81 H CA -0.666 55.453 56.048 0.118 0.000 1.180 81 H CB 1.995 31.812 29.762 0.091 0.000 1.678 81 H HN 0.538 nan 8.280 nan 0.000 0.537 82 I N 3.807 124.125 120.570 -0.419 0.000 2.656 82 I HA 0.168 4.338 4.170 -0.000 0.000 0.292 82 I C -1.011 174.924 176.117 -0.303 0.000 1.144 82 I CA -0.724 60.441 61.300 -0.225 0.000 1.038 82 I CB 2.765 40.765 38.000 0.000 0.000 1.244 82 I HN 0.473 nan 8.210 nan 0.000 0.420 83 W N 8.004 129.148 121.300 -0.260 0.000 2.376 83 W HA 0.661 5.321 4.660 -0.000 0.000 0.312 83 W C -1.673 174.810 176.519 -0.059 0.000 1.060 83 W CA -0.791 56.490 57.345 -0.106 0.000 1.221 83 W CB 1.292 30.791 29.460 0.064 0.000 1.281 83 W HN 0.398 nan 8.180 nan 0.000 0.456 84 I N 9.754 129.994 120.570 -0.550 0.000 2.621 84 I HA 0.188 4.358 4.170 -0.000 0.000 0.276 84 I C -1.405 174.090 176.117 -1.036 0.000 1.118 84 I CA -2.000 58.903 61.300 -0.661 0.000 1.159 84 I CB 1.202 39.002 38.000 -0.333 0.000 1.357 84 I HN 0.198 nan 8.210 nan 0.000 0.513 85 P HA -0.167 nan 4.420 nan 0.000 0.216 85 P C 1.518 178.527 177.300 -0.486 0.000 1.150 85 P CA 1.260 63.682 63.100 -1.129 0.000 0.837 85 P CB 0.132 31.404 31.700 -0.714 0.000 0.786 86 K N -0.360 119.809 120.400 -0.386 0.000 2.211 86 K HA 0.098 4.418 4.320 -0.000 0.000 0.203 86 K C 2.208 178.707 176.600 -0.169 0.000 1.050 86 K CA 1.172 57.325 56.287 -0.223 0.000 0.945 86 K CB -1.273 31.105 32.500 -0.203 0.000 0.732 86 K HN 0.280 nan 8.250 nan 0.000 0.451 87 A N -0.044 122.650 122.820 -0.210 0.000 2.308 87 A HA 0.303 4.623 4.320 -0.000 0.000 0.217 87 A C 0.747 178.299 177.584 -0.055 0.000 1.216 87 A CA 0.252 52.214 52.037 -0.126 0.000 0.864 87 A CB -0.185 18.724 19.000 -0.152 0.000 0.902 87 A HN 0.245 nan 8.150 nan 0.000 0.499 88 S N -1.001 114.650 115.700 -0.082 0.000 3.559 88 S HA -0.154 4.316 4.470 -0.000 0.000 0.369 88 S C -0.213 174.505 174.600 0.196 0.000 0.987 88 S CA 0.952 59.201 58.200 0.082 0.000 1.187 88 S CB -1.753 61.546 63.200 0.164 0.000 0.914 88 S HN 0.540 nan 8.310 nan 0.000 0.480 89 L N 0.789 122.051 121.223 0.064 0.000 2.385 89 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 89 L C 0.034 177.075 176.870 0.286 0.000 0.990 89 L CA -0.406 54.497 54.840 0.105 0.000 0.821 89 L CB 1.880 43.885 42.059 -0.091 0.000 1.279 89 L HN 0.324 nan 8.230 nan 0.000 0.412 90 Q N 2.731 122.714 119.800 0.305 0.000 2.293 90 Q HA 0.618 4.958 4.340 -0.000 0.000 0.261 90 Q C -1.754 174.280 176.000 0.058 0.000 0.960 90 Q CA -0.628 55.315 55.803 0.234 0.000 0.882 90 Q CB 2.298 31.151 28.738 0.190 0.000 1.275 90 Q HN 0.462 nan 8.270 nan 0.000 0.445 91 V N 4.718 124.606 119.914 -0.043 0.000 2.448 91 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 91 V C -0.600 175.504 176.094 0.018 0.000 1.025 91 V CA -0.697 61.579 62.300 -0.040 0.000 0.859 91 V CB 1.628 33.377 31.823 -0.123 0.000 0.988 91 V HN 0.783 nan 8.190 nan 0.000 0.431 92 R N 3.161 123.723 120.500 0.103 0.000 2.439 92 R HA 0.827 5.167 4.340 -0.000 0.000 0.310 92 R C -0.611 175.781 176.300 0.153 0.000 0.955 92 R CA -0.334 55.862 56.100 0.161 0.000 0.853 92 R CB 2.146 32.551 30.300 0.175 0.000 1.171 92 R HN 0.814 nan 8.270 nan 0.000 0.449 93 A N 2.907 125.821 122.820 0.157 0.000 2.356 93 A HA 0.438 4.758 4.320 -0.000 0.000 0.310 93 A C -0.951 176.725 177.584 0.153 0.000 1.075 93 A CA -0.777 51.358 52.037 0.163 0.000 0.746 93 A CB 1.224 20.311 19.000 0.144 0.000 1.221 93 A HN 0.648 nan 8.150 nan 0.000 0.443 94 K N 1.682 122.182 120.400 0.166 0.000 2.172 94 K HA 0.713 5.033 4.320 -0.000 0.000 0.276 94 K C -0.376 176.324 176.600 0.167 0.000 1.013 94 K CA -0.057 56.316 56.287 0.144 0.000 0.913 94 K CB 1.094 33.670 32.500 0.127 0.000 1.055 94 K HN 0.991 nan 8.250 nan 0.000 0.461 95 A N 4.105 127.012 122.820 0.144 0.000 2.594 95 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 95 A C -1.490 176.178 177.584 0.141 0.000 1.105 95 A CA -0.901 51.233 52.037 0.163 0.000 0.694 95 A CB 1.026 20.124 19.000 0.162 0.000 1.291 95 A HN 0.566 nan 8.150 nan 0.000 0.410 96 I N 1.295 121.964 120.570 0.165 0.000 2.336 96 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 96 I C 0.691 176.920 176.117 0.186 0.000 0.991 96 I CA -0.307 61.078 61.300 0.141 0.000 1.227 96 I CB 0.921 38.983 38.000 0.103 0.000 1.366 96 I HN 0.768 nan 8.210 nan 0.000 0.466 97 A N 7.880 130.788 122.820 0.147 0.000 2.301 97 A HA 0.603 4.923 4.320 -0.000 0.000 0.298 97 A C -0.063 177.605 177.584 0.141 0.000 1.185 97 A CA -0.644 51.486 52.037 0.154 0.000 0.830 97 A CB 0.524 19.596 19.000 0.119 0.000 1.112 97 A HN 0.565 nan 8.150 nan 0.000 0.508 98 K N 2.479 122.980 120.400 0.169 0.000 2.221 98 K HA 0.516 4.836 4.320 -0.000 0.000 0.258 98 K C -1.089 175.564 176.600 0.089 0.000 0.944 98 K CA -0.266 56.094 56.287 0.122 0.000 0.823 98 K CB 2.002 34.593 32.500 0.151 0.000 1.113 98 K HN 0.633 nan 8.250 nan 0.000 0.431 99 I N 4.207 124.809 120.570 0.054 0.000 2.312 99 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 99 I C -0.171 175.948 176.117 0.004 0.000 1.008 99 I CA -0.442 60.875 61.300 0.028 0.000 1.226 99 I CB 0.557 38.569 38.000 0.020 0.000 1.371 99 I HN 0.224 nan 8.210 nan 0.000 0.468 100 L N 7.757 128.967 121.223 -0.021 0.000 2.341 100 L HA 0.599 4.939 4.340 -0.000 0.000 0.267 100 L C -2.416 174.395 176.870 -0.099 0.000 1.009 100 L CA -2.198 52.615 54.840 -0.044 0.000 0.819 100 L CB 2.080 44.119 42.059 -0.033 0.000 1.323 100 L HN 0.265 nan 8.230 nan 0.000 0.425 101 P HA 0.049 nan 4.420 nan 0.000 0.268 101 P C -0.090 177.081 177.300 -0.216 0.000 1.205 101 P CA -0.114 62.907 63.100 -0.132 0.000 0.771 101 P CB 0.454 32.103 31.700 -0.084 0.000 0.858 102 G N 1.713 110.305 108.800 -0.347 0.000 2.636 102 G HA2 0.083 4.043 3.960 -0.000 0.000 0.246 102 G HA3 0.083 4.043 3.960 -0.000 0.000 0.246 102 G C -0.416 174.396 174.900 -0.147 0.000 1.216 102 G CA -0.242 44.546 45.100 -0.520 0.000 0.854 102 G HN 0.455 nan 8.290 nan 0.000 0.572 103 D N 1.222 121.589 120.400 -0.055 0.000 2.346 103 D HA 0.114 4.754 4.640 -0.000 0.000 0.260 103 D C -0.902 175.511 176.300 0.187 0.000 1.252 103 D CA -1.994 52.048 54.000 0.070 0.000 0.895 103 D CB 1.551 42.393 40.800 0.070 0.000 1.097 103 D HN 0.033 nan 8.370 nan 0.000 0.489 104 P HA -0.093 nan 4.420 nan 0.000 0.226 104 P C 0.708 178.089 177.300 0.136 0.000 1.153 104 P CA 0.592 63.777 63.100 0.142 0.000 0.777 104 P CB 0.470 32.215 31.700 0.073 0.000 0.794 105 N N -0.242 118.516 118.700 0.096 0.000 2.300 105 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 105 N C 1.742 177.285 175.510 0.054 0.000 1.016 105 N CA 0.511 53.598 53.050 0.062 0.000 0.876 105 N CB -0.591 37.921 38.487 0.042 0.000 0.979 105 N HN 0.118 nan 8.380 nan 0.000 0.432 106 L N 0.636 121.916 121.223 0.094 0.000 2.056 106 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 106 L C 2.031 178.883 176.870 -0.031 0.000 1.078 106 L CA 1.282 56.172 54.840 0.083 0.000 0.749 106 L CB -1.012 41.167 42.059 0.202 0.000 0.901 106 L HN -0.038 nan 8.230 nan 0.000 0.433 107 F N 0.613 120.428 119.950 -0.225 0.000 2.126 107 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 107 F C 2.322 177.970 175.800 -0.253 0.000 1.096 107 F CA 1.556 59.257 58.000 -0.500 0.000 1.255 107 F CB -0.624 38.085 39.000 -0.486 0.000 0.997 107 F HN 0.174 nan 8.300 nan 0.000 0.479 108 A N -0.520 122.240 122.820 -0.099 0.000 2.019 108 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 108 A C 2.037 179.520 177.584 -0.167 0.000 1.164 108 A CA 1.794 53.755 52.037 -0.125 0.000 0.644 108 A CB -0.658 18.331 19.000 -0.019 0.000 0.805 108 A HN 0.627 nan 8.150 nan 0.000 0.449 109 Q N -0.724 118.988 119.800 -0.146 0.000 2.392 109 Q HA 0.274 4.614 4.340 -0.000 0.000 0.203 109 Q C -0.225 175.688 176.000 -0.144 0.000 0.917 109 Q CA -0.262 55.474 55.803 -0.113 0.000 0.939 109 Q CB 0.102 28.807 28.738 -0.055 0.000 1.063 109 Q HN 0.572 nan 8.270 nan 0.000 0.516 110 L N 2.313 123.390 121.223 -0.245 0.000 2.397 110 L HA 0.216 4.556 4.340 -0.000 0.000 0.271 110 L C -2.012 174.736 176.870 -0.205 0.000 1.148 110 L CA -1.987 52.718 54.840 -0.225 0.000 0.825 110 L CB -0.075 41.785 42.059 -0.332 0.000 1.117 110 L HN -0.123 nan 8.230 nan 0.000 0.456 111 P HA -0.023 nan 4.420 nan 0.000 0.270 111 P C 0.297 177.527 177.300 -0.117 0.000 1.227 111 P CA -0.203 62.839 63.100 -0.096 0.000 0.788 111 P CB 0.527 32.197 31.700 -0.051 0.000 0.926 112 E N 0.663 120.808 120.200 -0.091 0.000 2.208 112 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 112 E C 1.884 178.456 176.600 -0.047 0.000 0.988 112 E CA 1.223 57.574 56.400 -0.082 0.000 0.828 112 E CB -0.570 29.096 29.700 -0.057 0.000 0.763 112 E HN 0.468 nan 8.360 nan 0.000 0.478 113 A N 1.458 124.258 122.820 -0.034 0.000 1.933 113 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 113 A C 2.380 179.960 177.584 -0.008 0.000 1.175 113 A CA 1.855 53.882 52.037 -0.017 0.000 0.628 113 A CB -0.373 18.621 19.000 -0.010 0.000 0.814 113 A HN 0.262 nan 8.150 nan 0.000 0.444 114 A N -0.404 122.414 122.820 -0.003 0.000 1.930 114 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 114 A C 1.645 179.290 177.584 0.101 0.000 1.176 114 A CA 0.455 52.522 52.037 0.051 0.000 0.632 114 A CB -0.231 18.806 19.000 0.062 0.000 0.819 114 A HN 0.537 nan 8.150 nan 0.000 0.445 118 Y N 0.806 121.209 120.300 0.172 0.000 2.707 118 Y HA 0.617 5.167 4.550 -0.000 0.000 0.249 118 Y C 1.092 177.064 175.900 0.120 0.000 1.166 118 Y CA -0.052 58.148 58.100 0.167 0.000 1.184 118 Y CB 0.314 38.921 38.460 0.246 0.000 1.240 118 Y HN 0.041 nan 8.280 nan 0.000 0.547 119 Q N 0.299 120.200 119.800 0.169 0.000 2.668 119 Q HA 0.869 5.209 4.340 -0.000 0.000 0.298 119 Q C 0.619 176.657 176.000 0.062 0.000 1.071 119 Q CA -0.745 55.133 55.803 0.125 0.000 0.789 119 Q CB 1.044 29.866 28.738 0.140 0.000 1.497 119 Q HN 0.777 nan 8.270 nan 0.000 0.460 120 G N -0.535 108.295 108.800 0.050 0.000 2.584 120 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.229 120 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.229 120 G C -2.479 172.434 174.900 0.023 0.000 1.320 120 G CA -0.147 44.971 45.100 0.029 0.000 0.891 120 G HN 0.975 nan 8.290 nan 0.000 0.573 121 P HA 0.431 nan 4.420 nan 0.000 0.273 121 P C 0.358 177.664 177.300 0.009 0.000 1.250 121 P CA -0.538 62.568 63.100 0.011 0.000 0.793 121 P CB 0.446 32.150 31.700 0.006 0.000 1.011 122 V N 2.929 122.848 119.914 0.008 0.000 2.529 122 V HA 0.057 4.177 4.120 -0.000 0.000 0.292 122 V C -1.862 174.231 176.094 -0.002 0.000 1.028 122 V CA -0.910 61.393 62.300 0.005 0.000 1.074 122 V CB -0.397 31.429 31.823 0.004 0.000 0.958 122 V HN 0.573 nan 8.190 nan 0.000 0.481 123 P HA 0.200 nan 4.420 nan 0.000 0.265 123 P C 0.968 178.259 177.300 -0.014 0.000 1.193 123 P CA 1.314 64.405 63.100 -0.015 0.000 0.765 123 P CB 0.557 32.243 31.700 -0.023 0.000 0.823 124 G N 1.475 110.269 108.800 -0.012 0.000 2.195 124 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 124 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 124 G C 0.272 175.170 174.900 -0.002 0.000 0.984 124 G CA 0.090 45.186 45.100 -0.007 0.000 0.633 124 G HN 0.608 nan 8.290 nan 0.000 0.525 125 T N 3.418 117.971 114.554 -0.002 0.000 2.870 125 T HA 0.475 4.824 4.350 -0.000 0.000 0.300 125 T C -1.793 172.908 174.700 0.001 0.000 0.989 125 T CA -0.323 61.778 62.100 0.001 0.000 1.139 125 T CB 1.370 70.240 68.868 0.002 0.000 0.920 125 T HN 0.172 nan 8.240 nan 0.000 0.537 126 P HA 0.136 nan 4.420 nan 0.000 0.265 126 P C -0.288 177.013 177.300 0.002 0.000 1.193 126 P CA -0.196 62.905 63.100 0.002 0.000 0.765 126 P CB 0.384 32.086 31.700 0.003 0.000 0.823 127 L N 4.775 125.999 121.223 0.002 0.000 2.418 127 L HA 0.362 4.702 4.340 -0.000 0.000 0.265 127 L C -1.294 175.577 176.870 0.002 0.000 1.143 127 L CA -1.780 53.061 54.840 0.002 0.000 0.809 127 L CB -0.128 41.931 42.059 0.001 0.000 1.124 127 L HN 0.362 nan 8.230 nan 0.000 0.456 128 P HA 0.382 nan 4.420 nan 0.000 0.279 128 P C -1.281 176.021 177.300 0.003 0.000 1.239 128 P CA -0.424 62.678 63.100 0.003 0.000 0.789 128 P CB 1.494 33.196 31.700 0.003 0.000 0.933 129 A N 1.553 124.375 122.820 0.004 0.000 2.343 129 A HA 0.436 4.756 4.320 -0.000 0.000 0.316 129 A C -0.104 177.484 177.584 0.006 0.000 1.104 129 A CA -0.663 51.377 52.037 0.005 0.000 0.768 129 A CB 0.923 19.925 19.000 0.004 0.000 1.213 129 A HN 0.561 nan 8.150 nan 0.000 0.456 130 E N 2.735 122.939 120.200 0.007 0.000 2.376 130 E HA 0.364 4.714 4.350 -0.000 0.000 0.266 130 E C -2.350 174.256 176.600 0.010 0.000 1.009 130 E CA -1.225 55.180 56.400 0.008 0.000 0.902 130 E CB 0.270 29.975 29.700 0.008 0.000 0.972 130 E HN 0.378 nan 8.360 nan 0.000 0.439 131 P HA -0.024 nan 4.420 nan 0.000 0.262 131 P C -0.895 176.416 177.300 0.017 0.000 1.182 131 P CA 0.289 63.400 63.100 0.017 0.000 0.761 131 P CB 0.459 32.170 31.700 0.019 0.000 0.795 132 D N 2.528 122.940 120.400 0.020 0.000 2.225 132 D HA 0.230 4.870 4.640 -0.000 0.000 0.248 132 D C 0.121 176.434 176.300 0.022 0.000 1.096 132 D CA -0.473 53.538 54.000 0.019 0.000 0.863 132 D CB 1.209 42.020 40.800 0.019 0.000 1.156 132 D HN 0.292 nan 8.370 nan 0.000 0.450 133 A N 3.337 126.168 122.820 0.017 0.000 2.415 133 A HA 0.148 4.468 4.320 -0.000 0.000 0.248 133 A C 0.730 178.322 177.584 0.012 0.000 1.299 133 A CA -0.270 51.777 52.037 0.017 0.000 0.899 133 A CB -0.134 18.875 19.000 0.014 0.000 0.997 133 A HN 0.532 nan 8.150 nan 0.000 0.506 134 T N 3.550 118.110 114.554 0.011 0.000 2.871 134 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 134 T C -2.357 172.341 174.700 -0.004 0.000 0.998 134 T CA -0.232 61.871 62.100 0.004 0.000 1.162 134 T CB 0.397 69.268 68.868 0.006 0.000 0.947 134 T HN 0.228 nan 8.240 nan 0.000 0.536 135 P HA 0.204 nan 4.420 nan 0.000 0.272 135 P C 0.092 177.363 177.300 -0.048 0.000 1.223 135 P CA -0.401 62.683 63.100 -0.027 0.000 0.784 135 P CB 0.326 32.013 31.700 -0.021 0.000 0.923 136 N N 0.780 119.426 118.700 -0.090 0.000 2.756 136 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 136 N C 0.618 176.066 175.510 -0.104 0.000 1.062 136 N CA 0.471 53.446 53.050 -0.125 0.000 0.696 136 N CB -1.120 37.315 38.487 -0.086 0.000 0.946 136 N HN 0.535 nan 8.380 nan 0.000 0.548 137 R N -0.549 119.897 120.500 -0.089 0.000 2.189 137 R HA 0.046 4.386 4.340 -0.000 0.000 0.218 137 R C 0.774 177.102 176.300 0.047 0.000 1.074 137 R CA 0.289 56.392 56.100 0.005 0.000 0.991 137 R CB 0.016 30.360 30.300 0.073 0.000 0.883 137 R HN 0.238 nan 8.270 nan 0.000 0.457 138 F N 2.596 122.345 119.950 -0.335 0.000 2.538 138 F HA -0.006 4.521 4.527 -0.000 0.000 0.382 138 F C 0.276 175.878 175.800 -0.330 0.000 1.069 138 F CA 0.023 57.704 58.000 -0.531 0.000 1.138 138 F CB 0.214 38.724 39.000 -0.818 0.000 1.068 138 F HN -0.104 nan 8.300 nan 0.000 0.556 139 T N 4.297 118.572 114.554 -0.465 0.000 2.906 139 T HA 0.655 5.005 4.350 -0.000 0.000 0.295 139 T C -0.620 173.844 174.700 -0.394 0.000 1.075 139 T CA -1.258 60.619 62.100 -0.371 0.000 1.005 139 T CB 1.633 70.425 68.868 -0.126 0.000 1.136 139 T HN 0.619 nan 8.240 nan 0.000 0.498 140 R N 0.957 121.293 120.500 -0.273 0.000 2.346 140 R HA 0.593 4.933 4.340 -0.000 0.000 0.311 140 R C -0.871 175.436 176.300 0.011 0.000 0.983 140 R CA -0.808 55.222 56.100 -0.116 0.000 0.880 140 R CB 1.559 31.783 30.300 -0.128 0.000 1.100 140 R HN 0.592 nan 8.270 nan 0.000 0.453 141 L N 5.134 126.425 121.223 0.113 0.000 2.277 141 L HA 0.413 4.753 4.340 -0.000 0.000 0.284 141 L C -1.006 175.952 176.870 0.147 0.000 1.028 141 L CA -0.753 54.175 54.840 0.146 0.000 0.835 141 L CB 0.713 42.894 42.059 0.203 0.000 1.215 141 L HN 0.520 nan 8.230 nan 0.000 0.425 142 I N 4.104 124.728 120.570 0.090 0.000 2.312 142 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 142 I C -0.236 175.900 176.117 0.032 0.000 1.008 142 I CA -0.452 60.850 61.300 0.004 0.000 1.226 142 I CB 1.036 39.025 38.000 -0.019 0.000 1.371 142 I HN 0.538 nan 8.210 nan 0.000 0.468 143 C N 6.084 125.372 119.300 -0.021 0.000 2.239 143 C HA 0.293 4.753 4.460 -0.000 0.000 0.325 143 C C 0.637 175.598 174.990 -0.048 0.000 1.231 143 C CA -0.669 58.388 59.018 0.064 0.000 1.652 143 C CB -0.678 27.149 27.740 0.145 0.000 2.284 143 C HN 0.547 nan 8.230 nan 0.000 0.499 144 H N 4.184 123.315 119.070 0.103 0.000 2.911 144 H HA 0.196 4.752 4.556 -0.000 0.000 0.273 144 H C 0.012 175.449 175.328 0.181 0.000 1.157 144 H CA 0.108 56.234 56.048 0.131 0.000 1.402 144 H CB 0.546 30.373 29.762 0.108 0.000 1.463 144 H HN 0.577 nan 8.280 nan 0.000 0.475 145 L N 2.405 123.808 121.223 0.301 0.000 2.416 145 L HA 0.005 4.345 4.340 -0.000 0.000 0.272 145 L C 1.453 178.637 176.870 0.524 0.000 1.161 145 L CA -0.066 54.997 54.840 0.372 0.000 0.845 145 L CB 0.928 43.201 42.059 0.356 0.000 1.119 145 L HN 0.569 nan 8.230 nan 0.000 0.464 146 S N 0.465 116.400 115.700 0.392 0.000 2.539 146 S HA 0.130 4.600 4.470 -0.000 0.000 0.226 146 S C 0.254 174.933 174.600 0.131 0.000 1.054 146 S CA -0.361 57.967 58.200 0.213 0.000 0.910 146 S CB 0.521 63.785 63.200 0.107 0.000 0.818 146 S HN 0.738 nan 8.310 nan 0.000 0.490 147 E N 0.011 120.403 120.200 0.318 0.000 2.343 147 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 147 E C -1.966 174.885 176.600 0.418 0.000 0.910 147 E CA -0.791 55.801 56.400 0.321 0.000 0.757 147 E CB 1.841 31.636 29.700 0.157 0.000 1.218 147 E HN 0.372 nan 8.360 nan 0.000 0.435 148 I N 2.890 123.754 120.570 0.490 0.000 2.466 148 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 148 I C -0.988 175.320 176.117 0.318 0.000 1.026 148 I CA -0.834 60.669 61.300 0.338 0.000 1.078 148 I CB 1.868 40.009 38.000 0.234 0.000 1.249 148 I HN 0.400 nan 8.210 nan 0.000 0.429 149 D N 6.799 127.326 120.400 0.211 0.000 2.414 149 D HA 0.411 5.051 4.640 -0.000 0.000 0.232 149 D C -1.118 175.273 176.300 0.152 0.000 1.070 149 D CA -0.257 53.845 54.000 0.170 0.000 0.839 149 D CB 1.727 42.606 40.800 0.133 0.000 1.079 149 D HN 0.121 nan 8.370 nan 0.000 0.521 150 V N 4.425 124.445 119.914 0.176 0.000 2.417 150 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 150 V C -0.111 176.080 176.094 0.162 0.000 1.024 150 V CA -0.986 61.399 62.300 0.142 0.000 0.861 150 V CB 1.414 33.330 31.823 0.153 0.000 0.985 150 V HN 0.473 nan 8.190 nan 0.000 0.436 151 L N 4.513 125.821 121.223 0.141 0.000 2.287 151 L HA 0.611 4.951 4.340 -0.000 0.000 0.287 151 L C -0.586 176.385 176.870 0.170 0.000 1.022 151 L CA -0.162 54.769 54.840 0.152 0.000 0.814 151 L CB 1.113 43.239 42.059 0.112 0.000 1.217 151 L HN 0.724 nan 8.230 nan 0.000 0.420 152 H N 5.365 124.465 119.070 0.050 0.000 2.581 152 H HA 0.406 4.962 4.556 0.000 0.000 0.308 152 H C -0.710 174.542 175.328 -0.128 0.000 1.040 152 H CA -0.704 55.353 56.048 0.016 0.000 1.231 152 H CB 1.009 30.824 29.762 0.088 0.000 1.396 152 H HN 0.632 nan 8.280 nan 0.000 0.467 153 L N 5.612 126.794 121.223 -0.069 0.000 2.873 153 L HA 0.118 4.458 4.340 -0.000 0.000 0.236 153 L C 1.066 177.809 176.870 -0.212 0.000 1.375 153 L CA -0.157 54.360 54.840 -0.537 0.000 1.239 153 L CB -0.981 40.867 42.059 -0.351 0.000 1.603 153 L HN 0.650 nan 8.230 nan 0.000 0.430 154 T N -3.758 110.618 114.554 -0.297 0.000 2.640 154 T HA 0.112 4.462 4.350 -0.000 0.000 0.316 154 T C 0.560 175.273 174.700 0.022 0.000 1.036 154 T CA -0.510 61.457 62.100 -0.222 0.000 1.009 154 T CB 0.247 68.888 68.868 -0.378 0.000 1.017 154 T HN 0.234 nan 8.240 nan 0.000 0.530 155 T N 3.024 117.579 114.554 0.001 0.000 2.853 155 T HA 0.493 4.843 4.350 -0.000 0.000 0.317 155 T C -1.645 173.052 174.700 -0.006 0.000 1.059 155 T CA -0.855 61.263 62.100 0.031 0.000 0.954 155 T CB 0.596 69.474 68.868 0.017 0.000 0.994 155 T HN 0.661 nan 8.240 nan 0.000 0.479 156 P HA 0.422 nan 4.420 nan 0.000 0.284 156 P C -0.540 176.838 177.300 0.130 0.000 1.292 156 P CA -0.718 62.403 63.100 0.034 0.000 0.800 156 P CB 0.671 32.358 31.700 -0.020 0.000 1.188 157 H N -0.432 118.620 119.070 -0.030 0.000 2.871 157 H HA 0.185 4.741 4.556 -0.000 0.000 0.355 157 H C 0.604 175.931 175.328 -0.002 0.000 1.092 157 H CA 0.288 56.332 56.048 -0.005 0.000 1.420 157 H CB 0.218 29.997 29.762 0.029 0.000 1.400 157 H HN 0.372 nan 8.280 nan 0.000 0.604 158 Q N 1.499 121.388 119.800 0.149 0.000 2.413 158 Q HA 0.657 4.997 4.340 -0.000 0.000 0.276 158 Q C -0.921 175.261 176.000 0.303 0.000 1.099 158 Q CA -1.266 54.634 55.803 0.162 0.000 0.814 158 Q CB 2.871 31.619 28.738 0.016 0.000 1.379 158 Q HN 0.620 nan 8.270 nan 0.000 0.436 159 R N 0.748 121.477 120.500 0.381 0.000 2.584 159 R HA 0.786 5.126 4.340 -0.000 0.000 0.276 159 R C -2.043 174.467 176.300 0.350 0.000 1.046 159 R CA -0.305 55.992 56.100 0.328 0.000 0.906 159 R CB 2.336 32.767 30.300 0.218 0.000 1.215 159 R HN 0.861 nan 8.270 nan 0.000 0.449 160 A N 2.958 125.875 122.820 0.163 0.000 2.454 160 A HA 0.725 5.044 4.320 -0.000 0.000 0.302 160 A C -1.470 175.986 177.584 -0.214 0.000 1.079 160 A CA -0.621 51.303 52.037 -0.188 0.000 0.731 160 A CB 2.218 20.855 19.000 -0.606 0.000 1.299 160 A HN 0.373 nan 8.150 nan 0.000 0.413 161 V N 1.735 121.410 119.914 -0.398 0.000 2.531 161 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 161 V C -1.527 174.351 176.094 -0.360 0.000 1.034 161 V CA -0.362 61.821 62.300 -0.195 0.000 0.865 161 V CB 1.189 32.974 31.823 -0.063 0.000 0.995 161 V HN 0.773 nan 8.190 nan 0.000 0.424 162 Y N 1.556 121.925 120.300 0.115 0.000 2.446 162 Y HA 0.767 5.317 4.550 -0.000 0.000 0.345 162 Y C 0.422 176.448 175.900 0.209 0.000 0.984 162 Y CA -0.815 57.414 58.100 0.215 0.000 1.058 162 Y CB 2.488 41.185 38.460 0.396 0.000 1.220 162 Y HN 0.514 nan 8.280 nan 0.000 0.455 163 T N 1.800 116.388 114.554 0.057 0.000 2.921 163 T HA 0.671 5.021 4.350 -0.000 0.000 0.297 163 T C -0.329 173.769 174.700 -1.003 0.000 1.013 163 T CA -0.842 61.034 62.100 -0.373 0.000 0.990 163 T CB 1.347 70.102 68.868 -0.188 0.000 1.023 163 T HN 0.836 nan 8.240 nan 0.000 0.447 164 A N 4.007 125.911 122.820 -1.527 0.000 2.466 164 A HA 0.472 4.792 4.320 -0.000 0.000 0.238 164 A C -1.054 176.188 177.584 -0.571 0.000 1.074 164 A CA -0.744 50.490 52.037 -1.338 0.000 0.774 164 A CB -0.066 18.546 19.000 -0.646 0.000 1.015 164 A HN 0.648 nan 8.150 nan 0.000 0.498 165 P HA 0.104 nan 4.420 nan 0.000 0.264 165 P C -0.111 177.080 177.300 -0.182 0.000 1.259 165 P CA 0.460 63.405 63.100 -0.259 0.000 0.841 165 P CB 0.534 32.191 31.700 -0.073 0.000 1.232 166 D N -1.160 119.115 120.400 -0.209 0.000 2.355 166 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 166 D C 0.256 176.665 176.300 0.181 0.000 1.010 166 D CA 0.260 54.267 54.000 0.012 0.000 0.875 166 D CB -0.442 40.359 40.800 0.002 0.000 0.966 166 D HN 0.120 nan 8.370 nan 0.000 0.512 167 W N 1.201 122.570 121.300 0.115 0.000 5.121 167 W HA -0.274 4.386 4.660 -0.000 0.000 0.372 167 W C 1.315 177.967 176.519 0.222 0.000 1.394 167 W CA -0.186 57.270 57.345 0.186 0.000 0.885 167 W CB -2.283 27.287 29.460 0.183 0.000 2.520 167 W HN 0.027 nan 8.180 nan 0.000 1.455 168 R N 0.695 121.356 120.500 0.269 0.000 2.075 168 R HA 0.210 4.550 4.340 -0.000 0.000 0.232 168 R C 1.562 177.956 176.300 0.156 0.000 1.126 168 R CA 1.227 57.441 56.100 0.190 0.000 0.963 168 R CB -0.366 29.980 30.300 0.077 0.000 0.858 168 R HN 0.285 nan 8.270 nan 0.000 0.435 169 G N 1.104 109.914 108.800 0.016 0.000 2.675 169 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 169 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 169 G C -0.639 174.014 174.900 -0.411 0.000 1.215 169 G CA -0.424 44.412 45.100 -0.439 0.000 0.777 169 G HN 0.333 nan 8.290 nan 0.000 0.638 170 I N -2.928 117.334 120.570 -0.514 0.000 2.769 170 I HA 0.804 4.973 4.170 -0.000 0.000 0.298 170 I C -0.435 175.434 176.117 -0.413 0.000 1.128 170 I CA -1.890 59.188 61.300 -0.370 0.000 1.031 170 I CB 1.741 39.649 38.000 -0.154 0.000 1.235 170 I HN 0.569 nan 8.210 nan 0.000 0.423 171 W N 4.584 125.841 121.300 -0.072 0.000 2.272 171 W HA 0.607 5.267 4.660 0.000 0.000 0.318 171 W C -0.006 176.498 176.519 -0.026 0.000 1.255 171 W CA -0.505 56.815 57.345 -0.040 0.000 1.200 171 W CB 1.575 31.030 29.460 -0.007 0.000 1.170 171 W HN 0.505 nan 8.180 nan 0.000 0.549 172 V N 0.041 120.109 119.914 0.258 0.000 3.102 172 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 172 V C -0.198 175.983 176.094 0.146 0.000 1.135 172 V CA -1.269 61.120 62.300 0.148 0.000 1.022 172 V CB 1.407 33.280 31.823 0.084 0.000 1.056 172 V HN 0.399 nan 8.190 nan 0.000 0.436 173 S N 2.642 118.400 115.700 0.096 0.000 2.531 173 S HA 0.495 4.965 4.470 -0.000 0.000 0.279 173 S C -1.759 172.893 174.600 0.086 0.000 1.305 173 S CA -0.443 57.804 58.200 0.078 0.000 1.058 173 S CB 0.164 63.394 63.200 0.050 0.000 0.899 173 S HN 0.841 nan 8.310 nan 0.000 0.493 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.164 63.100 0.106 0.000 0.800 174 P CB 0.000 31.774 31.700 0.123 0.000 0.726