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 1klo_1_A DATA FIRST_RESID 11 DATA SEQUENCE cPcPGGSScA IVPKTKEVVc THcPTGTAGK RcELcDDGYF GDPLGSNGPV DATA SEQUENCE RLcRPcQcND NIDPNAVGNc NRLTGEcLKc IYNTAGFYcD RcKEGFFGNP DATA SEQUENCE LAPNPADKcK AcAcNPYGTV QQQSScNPVT GQcQcLPHVS GRDcGTcDPG DATA SEQUENCE YYNLQSGQGc ER 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 11 c HA 0.000 nan 4.570 nan 0.000 0.325 11 c C 0.000 174.079 174.090 -0.019 0.000 1.270 11 c CA 0.000 56.315 56.329 -0.024 0.000 1.963 11 c CB 0.000 42.490 42.510 -0.034 0.000 2.134 12 P HA 0.091 nan 4.420 nan 0.000 0.237 12 P C -1.891 175.401 177.300 -0.013 0.000 1.723 12 P CA -0.053 63.039 63.100 -0.013 0.000 0.882 12 P CB -1.599 30.094 31.700 -0.011 0.000 1.810 13 c N 0.287 118.878 118.600 -0.015 0.000 2.712 13 c HA 0.357 nan 4.570 nan 0.000 0.308 13 c C -2.045 172.038 174.090 -0.012 0.000 1.201 13 c CA -2.452 53.869 56.329 -0.013 0.000 1.554 13 c CB 1.229 43.729 42.510 -0.016 0.000 2.117 13 c HN -0.217 7.911 8.230 -0.016 0.093 0.480 14 P HA -0.105 nan 4.420 nan 0.000 0.271 14 P C -0.163 177.132 177.300 -0.007 0.000 1.233 14 P CA -0.039 63.055 63.100 -0.010 0.000 0.795 14 P CB 0.715 32.407 31.700 -0.013 0.000 0.936 15 G N -2.273 106.523 108.800 -0.007 0.000 2.138 15 G HA2 -0.304 nan 3.960 nan 0.000 0.263 15 G HA3 -0.304 nan 3.960 nan 0.000 0.263 15 G C 0.070 174.971 174.900 0.001 0.000 1.103 15 G CA 0.681 45.779 45.100 -0.004 0.000 1.014 15 G HN 0.332 8.617 8.290 -0.009 0.000 0.418 16 G N 5.097 113.900 108.800 0.006 0.000 2.376 16 G HA2 -0.307 nan 3.960 nan 0.000 0.208 16 G HA3 -0.307 nan 3.960 nan 0.000 0.208 16 G C 0.052 174.971 174.900 0.033 0.000 1.032 16 G CA -0.492 44.621 45.100 0.021 0.000 0.641 16 G HN 0.173 8.463 8.290 0.000 0.000 0.503 17 S N 4.283 119.996 115.700 0.022 0.000 2.537 17 S HA -0.086 nan 4.470 nan 0.000 0.286 17 S C -0.996 173.580 174.600 -0.041 0.000 1.299 17 S CA 1.179 59.390 58.200 0.018 0.000 1.067 17 S CB 0.618 63.824 63.200 0.010 0.000 0.864 17 S HN -0.300 7.947 8.310 0.012 0.070 0.494 18 S N 3.384 119.009 115.700 -0.126 0.000 2.730 18 S HA 0.728 nan 4.470 nan 0.000 0.284 18 S C -1.288 173.223 174.600 -0.148 0.000 1.153 18 S CA -1.326 56.762 58.200 -0.187 0.000 0.995 18 S CB 2.599 65.575 63.200 -0.374 0.000 1.058 18 S HN 0.174 8.462 8.310 -0.156 -0.072 0.552 19 c N -4.080 114.449 118.600 -0.118 0.000 3.236 19 c HA 1.012 nan 4.570 nan 0.000 0.312 19 c C -1.283 172.766 174.090 -0.068 0.000 1.374 19 c CA -2.979 53.303 56.329 -0.077 0.000 1.455 19 c CB 3.901 46.383 42.510 -0.048 0.000 1.834 19 c HN -0.199 7.962 8.230 -0.115 0.000 0.460 20 A N 0.415 123.209 122.820 -0.044 0.000 2.455 20 A HA 0.501 nan 4.320 nan 0.000 0.300 20 A C -1.993 175.578 177.584 -0.021 0.000 1.040 20 A CA -0.811 51.206 52.037 -0.033 0.000 0.697 20 A CB 3.304 22.287 19.000 -0.027 0.000 1.265 20 A HN 0.925 9.054 8.150 -0.035 0.000 0.407 21 I N 1.865 122.424 120.570 -0.019 0.000 2.308 21 I HA 0.142 nan 4.170 nan 0.000 0.293 21 I C 0.436 176.547 176.117 -0.010 0.000 1.078 21 I CA -0.284 61.008 61.300 -0.013 0.000 1.292 21 I CB -0.600 37.392 38.000 -0.013 0.000 1.423 21 I HN 0.020 8.218 8.210 -0.021 0.000 0.493 22 V N 5.945 125.854 119.914 -0.008 0.000 2.843 22 V HA 0.325 nan 4.120 nan 0.000 0.305 22 V C -0.972 175.119 176.094 -0.004 0.000 1.065 22 V CA -1.998 60.299 62.300 -0.005 0.000 1.116 22 V CB -0.090 31.731 31.823 -0.003 0.000 0.968 22 V HN 0.789 8.877 8.190 -0.008 0.097 0.487 23 P HA 0.100 nan 4.420 nan 0.000 0.220 23 P C -0.081 177.218 177.300 -0.002 0.000 1.154 23 P CA 1.789 64.887 63.100 -0.003 0.000 0.837 23 P CB 0.365 32.064 31.700 -0.003 0.000 0.815 24 K N -1.996 118.403 120.400 -0.002 0.000 2.589 24 K HA -0.140 nan 4.320 nan 0.000 0.195 24 K C 0.305 176.904 176.600 -0.001 0.000 1.040 24 K CA 1.503 57.789 56.287 -0.001 0.000 0.950 24 K CB -0.334 32.166 32.500 -0.000 0.000 0.781 24 K HN 0.169 8.418 8.250 -0.001 0.000 0.486 25 T N -5.570 108.983 114.554 -0.002 0.000 3.286 25 T HA -0.003 nan 4.350 nan 0.000 0.271 25 T C -1.375 173.324 174.700 -0.003 0.000 0.847 25 T CA 0.364 62.463 62.100 -0.002 0.000 0.826 25 T CB 0.485 69.353 68.868 -0.001 0.000 1.250 25 T HN -0.674 7.460 8.240 -0.002 0.105 0.686 26 K N 0.551 120.949 120.400 -0.003 0.000 3.851 26 K HA -0.274 nan 4.320 nan 0.000 0.284 26 K C -2.122 174.475 176.600 -0.004 0.000 1.048 26 K CA 0.632 56.916 56.287 -0.004 0.000 0.862 26 K CB -1.247 31.251 32.500 -0.004 0.000 1.439 26 K HN 0.016 8.179 8.250 -0.003 0.085 0.446 27 E N -2.869 117.328 120.200 -0.005 0.000 2.340 27 E HA 0.138 nan 4.350 nan 0.000 0.273 27 E C -2.078 174.518 176.600 -0.007 0.000 0.891 27 E CA -1.873 54.524 56.400 -0.005 0.000 0.757 27 E CB 3.444 33.142 29.700 -0.004 0.000 1.231 27 E HN -0.549 7.808 8.360 -0.005 0.000 0.439 28 V N 3.192 123.101 119.914 -0.008 0.000 2.607 28 V HA 0.687 nan 4.120 nan 0.000 0.289 28 V C -1.905 174.183 176.094 -0.010 0.000 1.053 28 V CA -1.168 61.125 62.300 -0.011 0.000 0.996 28 V CB 1.239 33.054 31.823 -0.014 0.000 0.995 28 V HN 0.108 8.293 8.190 -0.008 0.000 0.476 29 V N 1.845 121.752 119.914 -0.012 0.000 2.971 29 V HA 0.803 nan 4.120 nan 0.000 0.309 29 V C -1.002 175.084 176.094 -0.014 0.000 1.130 29 V CA -2.894 59.401 62.300 -0.009 0.000 0.964 29 V CB 3.338 35.159 31.823 -0.004 0.000 1.029 29 V HN 0.408 8.588 8.190 -0.015 0.000 0.427 30 c N 4.266 122.860 118.600 -0.010 0.000 2.604 30 c HA 0.485 nan 4.570 nan 0.000 0.396 30 c C 0.681 174.773 174.090 0.003 0.000 1.282 30 c CA 0.368 56.690 56.329 -0.011 0.000 2.292 30 c CB 0.104 42.611 42.510 -0.005 0.000 2.633 30 c HN 0.618 8.726 8.230 -0.006 0.119 0.620 31 T N -1.458 113.098 114.554 0.004 0.000 3.057 31 T HA 0.137 nan 4.350 nan 0.000 0.254 31 T C 0.651 175.535 174.700 0.306 0.000 0.965 31 T CA 0.384 62.533 62.100 0.082 0.000 0.978 31 T CB 1.628 70.497 68.868 0.001 0.000 1.169 31 T HN 0.960 9.098 8.240 -0.027 0.085 0.489 32 H N 2.417 121.476 119.070 -0.019 0.000 2.421 32 H HA 0.359 nan 4.556 nan 0.000 0.241 32 H C -0.553 174.758 175.328 -0.028 0.000 1.428 32 H CA -2.292 53.743 56.048 -0.022 0.000 1.136 32 H CB -1.509 28.242 29.762 -0.018 0.000 1.612 32 H HN -0.452 7.938 8.280 0.057 -0.076 0.537 33 c N 2.080 120.727 118.600 0.078 0.000 2.597 33 c HA -0.077 nan 4.570 nan 0.000 0.412 33 c C -0.486 173.596 174.090 -0.012 0.000 1.348 33 c CA -1.454 54.884 56.329 0.015 0.000 1.769 33 c CB -1.071 41.432 42.510 -0.011 0.000 2.641 33 c HN -0.299 7.921 8.230 0.083 0.060 0.612 34 P HA -0.043 nan 4.420 nan 0.000 0.267 34 P C -0.591 176.655 177.300 -0.090 0.000 1.200 34 P CA -0.275 62.798 63.100 -0.044 0.000 0.772 34 P CB 0.593 32.269 31.700 -0.040 0.000 0.855 35 T N 1.328 115.825 114.554 -0.095 0.000 2.871 35 T HA -0.183 nan 4.350 nan 0.000 0.296 35 T C 1.072 175.603 174.700 -0.282 0.000 0.998 35 T CA 1.757 63.768 62.100 -0.149 0.000 1.162 35 T CB -0.284 68.534 68.868 -0.083 0.000 0.947 35 T HN 0.339 8.540 8.240 -0.066 0.000 0.536 36 G N 7.972 116.455 108.800 -0.528 0.000 2.278 36 G HA2 -0.224 nan 3.960 nan 0.000 0.210 36 G HA3 -0.224 nan 3.960 nan 0.000 0.210 36 G C -1.087 173.477 174.900 -0.560 0.000 1.000 36 G CA 0.257 44.748 45.100 -1.014 0.000 0.635 36 G HN 0.381 8.409 8.290 -0.436 0.000 0.495 37 T N -0.917 113.461 114.554 -0.294 0.000 2.950 37 T HA 0.880 nan 4.350 nan 0.000 0.288 37 T C -1.635 172.999 174.700 -0.109 0.000 1.035 37 T CA -2.166 59.839 62.100 -0.159 0.000 1.028 37 T CB 3.255 72.062 68.868 -0.103 0.000 1.109 37 T HN -0.427 7.602 8.240 -0.250 0.061 0.514 38 A N -0.033 122.749 122.820 -0.062 0.000 2.534 38 A HA 0.575 nan 4.320 nan 0.000 0.300 38 A C -2.047 175.526 177.584 -0.018 0.000 1.223 38 A CA -0.725 51.291 52.037 -0.035 0.000 0.666 38 A CB 1.579 20.562 19.000 -0.027 0.000 1.316 38 A HN 0.846 8.857 8.150 -0.052 0.108 0.468 39 G N -3.818 104.978 108.800 -0.007 0.000 2.662 39 G HA2 -0.238 nan 3.960 nan 0.000 0.686 39 G HA3 -0.238 nan 3.960 nan 0.000 0.686 39 G C 0.710 175.609 174.900 -0.001 0.000 1.271 39 G CA -0.285 44.814 45.100 -0.002 0.000 0.816 39 G HN -0.049 8.238 8.290 -0.005 0.000 0.608 40 K N 1.839 122.239 120.400 0.000 0.000 2.360 40 K HA -0.359 nan 4.320 nan 0.000 0.201 40 K C 1.062 177.661 176.600 -0.003 0.000 1.046 40 K CA 2.767 59.054 56.287 -0.000 0.000 0.940 40 K CB 0.139 32.639 32.500 -0.000 0.000 0.748 40 K HN 0.570 8.821 8.250 0.001 0.000 0.465 41 R N -3.951 116.547 120.500 -0.004 0.000 2.572 41 R HA 0.179 nan 4.340 nan 0.000 0.370 41 R C -1.118 175.177 176.300 -0.008 0.000 1.005 41 R CA -0.878 55.218 56.100 -0.006 0.000 1.146 41 R CB 0.812 31.109 30.300 -0.005 0.000 1.390 41 R HN -0.365 8.129 8.270 -0.003 -0.226 0.553 42 c N -0.500 118.095 118.600 -0.009 0.000 4.350 42 c HA -0.211 nan 4.570 nan 0.000 0.302 42 c C 0.344 174.424 174.090 -0.017 0.000 1.390 42 c CA 0.457 56.776 56.329 -0.017 0.000 2.016 42 c CB -2.792 39.707 42.510 -0.019 0.000 1.271 42 c HN -0.029 7.995 8.230 -0.006 0.203 0.760 43 E N -1.513 118.681 120.200 -0.010 0.000 2.472 43 E HA -0.077 nan 4.350 nan 0.000 0.196 43 E C -0.689 175.910 176.600 -0.001 0.000 1.033 43 E CA 0.845 57.242 56.400 -0.006 0.000 0.886 43 E CB 0.502 30.201 29.700 -0.001 0.000 0.944 43 E HN -0.002 8.347 8.360 -0.008 0.007 0.492 44 L N -1.006 120.215 121.223 -0.003 0.000 2.313 44 L HA 0.245 nan 4.340 nan 0.000 0.268 44 L C -0.784 176.083 176.870 -0.006 0.000 1.010 44 L CA -1.565 53.279 54.840 0.007 0.000 0.814 44 L CB 3.103 45.169 42.059 0.011 0.000 1.304 44 L HN -0.273 7.900 8.230 -0.009 0.051 0.441 45 c N 0.210 118.820 118.600 0.017 0.000 2.405 45 c HA 0.280 nan 4.570 nan 0.000 0.365 45 c C -0.078 174.021 174.090 0.016 0.000 1.233 45 c CA -0.767 55.564 56.329 0.004 0.000 2.230 45 c CB -0.067 42.490 42.510 0.078 0.000 2.443 45 c HN 0.354 8.610 8.230 0.043 0.000 0.556 46 D N 3.049 123.413 120.400 -0.060 0.000 2.361 46 D HA -0.058 nan 4.640 nan 0.000 0.239 46 D C -0.787 175.601 176.300 0.147 0.000 1.200 46 D CA 0.339 54.328 54.000 -0.018 0.000 0.915 46 D CB 2.189 42.891 40.800 -0.164 0.000 1.170 46 D HN 0.781 8.907 8.370 -0.183 0.134 0.444 47 D N 0.226 120.705 120.400 0.131 0.000 2.488 47 D HA -0.285 nan 4.640 nan 0.000 0.238 47 D C 0.366 176.809 176.300 0.239 0.000 1.138 47 D CA 2.015 56.103 54.000 0.147 0.000 0.873 47 D CB 0.328 41.179 40.800 0.085 0.000 1.183 47 D HN -0.057 8.361 8.370 0.080 0.000 0.458 48 G N 3.022 111.924 108.800 0.170 0.000 2.175 48 G HA2 -0.444 nan 3.960 nan 0.000 0.244 48 G HA3 -0.444 nan 3.960 nan 0.000 0.244 48 G C -1.235 173.668 174.900 0.005 0.000 0.982 48 G CA 0.235 45.383 45.100 0.079 0.000 0.641 48 G HN 0.548 8.917 8.290 0.131 0.000 0.527 49 Y N -0.459 119.903 120.300 0.103 0.000 2.602 49 Y HA 0.764 nan 4.550 nan 0.000 0.342 49 Y C -1.465 174.573 175.900 0.231 0.000 1.029 49 Y CA -0.953 57.224 58.100 0.128 0.000 1.080 49 Y CB 4.098 42.580 38.460 0.037 0.000 1.284 49 Y HN -0.580 7.867 8.280 0.387 0.066 0.485 50 F N -4.132 115.933 119.950 0.191 0.000 2.645 50 F HA 0.482 nan 4.527 nan 0.000 0.310 50 F C -2.038 173.831 175.800 0.114 0.000 1.102 50 F CA -1.612 56.462 58.000 0.123 0.000 0.952 50 F CB 3.407 42.463 39.000 0.092 0.000 1.326 50 F HN 0.758 9.145 8.300 0.144 0.000 0.456 51 G N 0.113 108.957 108.800 0.073 0.000 2.334 51 G HA2 -0.093 nan 3.960 nan 0.000 0.249 51 G HA3 -0.093 nan 3.960 nan 0.000 0.249 51 G C -2.724 172.202 174.900 0.044 0.000 1.327 51 G CA 0.514 45.590 45.100 -0.040 0.000 0.979 51 G HN -0.004 8.441 8.290 0.259 0.000 0.471 52 D N -0.092 120.314 120.400 0.010 0.000 2.634 52 D HA 0.467 nan 4.640 nan 0.000 0.236 52 D C -0.820 175.480 176.300 -0.001 0.000 1.323 52 D CA -1.813 52.199 54.000 0.020 0.000 0.884 52 D CB 0.772 41.592 40.800 0.033 0.000 1.496 52 D HN 0.259 8.492 8.370 -0.020 0.125 0.525 53 P HA -0.078 nan 4.420 nan 0.000 0.216 53 P C -0.208 177.084 177.300 -0.014 0.000 1.150 53 P CA 1.980 65.068 63.100 -0.021 0.000 0.843 53 P CB 0.326 32.008 31.700 -0.031 0.000 0.787 54 L N -5.665 115.554 121.223 -0.007 0.000 2.769 54 L HA 0.294 nan 4.340 nan 0.000 0.240 54 L C 0.250 177.120 176.870 0.001 0.000 1.163 54 L CA -0.768 54.069 54.840 -0.004 0.000 0.962 54 L CB 0.233 42.290 42.059 -0.004 0.000 1.258 54 L HN -0.524 7.686 8.230 -0.004 0.018 0.513 55 G N -0.478 108.325 108.800 0.004 0.000 2.221 55 G HA2 -0.354 nan 3.960 nan 0.000 0.265 55 G HA3 -0.354 nan 3.960 nan 0.000 0.265 55 G C 1.260 176.167 174.900 0.011 0.000 1.041 55 G CA 0.786 45.891 45.100 0.009 0.000 0.807 55 G HN -0.381 7.792 8.290 0.003 0.120 0.502 56 S N 0.790 116.497 115.700 0.012 0.000 2.469 56 S HA -0.229 nan 4.470 nan 0.000 0.238 56 S C 0.418 175.029 174.600 0.018 0.000 0.998 56 S CA 2.744 60.953 58.200 0.014 0.000 0.957 56 S CB -0.014 63.194 63.200 0.014 0.000 0.764 56 S HN 0.391 8.908 8.310 0.012 -0.200 0.514 57 N N -2.826 115.888 118.700 0.023 0.000 2.240 57 N HA 0.169 nan 4.740 nan 0.000 0.240 57 N C -1.414 174.112 175.510 0.028 0.000 1.277 57 N CA -0.006 53.060 53.050 0.026 0.000 0.873 57 N CB 1.404 39.911 38.487 0.034 0.000 1.222 57 N HN -0.301 8.284 8.380 0.024 -0.191 0.507 58 G N 0.225 109.040 108.800 0.024 0.000 2.368 58 G HA2 -0.029 nan 3.960 nan 0.000 0.269 58 G HA3 -0.029 nan 3.960 nan 0.000 0.269 58 G C -3.439 171.474 174.900 0.020 0.000 1.291 58 G CA -0.228 44.887 45.100 0.024 0.000 0.903 58 G HN -0.797 7.506 8.290 0.021 0.000 0.483 59 P HA 0.027 nan 4.420 nan 0.000 0.272 59 P C -0.886 176.422 177.300 0.013 0.000 1.240 59 P CA -0.637 62.472 63.100 0.015 0.000 0.791 59 P CB 0.850 32.559 31.700 0.015 0.000 0.978 60 V N -0.032 119.886 119.914 0.006 0.000 2.585 60 V HA -0.154 nan 4.120 nan 0.000 0.296 60 V C -0.141 175.952 176.094 -0.003 0.000 1.035 60 V CA 0.509 62.809 62.300 0.001 0.000 1.084 60 V CB -0.058 31.763 31.823 -0.004 0.000 0.953 60 V HN 0.132 8.325 8.190 0.005 0.000 0.483 61 R N 7.087 127.582 120.500 -0.008 0.000 2.468 61 R HA 0.347 nan 4.340 nan 0.000 0.302 61 R C -0.940 175.328 176.300 -0.053 0.000 1.041 61 R CA -1.824 54.261 56.100 -0.025 0.000 0.899 61 R CB 1.990 32.285 30.300 -0.009 0.000 1.167 61 R HN 0.735 8.876 8.270 -0.006 0.126 0.483 62 L N 3.627 124.814 121.223 -0.059 0.000 2.543 62 L HA -0.206 nan 4.340 nan 0.000 0.285 62 L C -0.071 176.736 176.870 -0.105 0.000 1.236 62 L CA 0.446 55.247 54.840 -0.065 0.000 0.871 62 L CB 0.278 42.305 42.059 -0.052 0.000 1.121 62 L HN 0.372 8.573 8.230 -0.049 0.000 0.501 63 c N 3.811 122.365 118.600 -0.076 0.000 2.637 63 c HA 0.356 nan 4.570 nan 0.000 0.418 63 c C -0.268 173.838 174.090 0.027 0.000 1.319 63 c CA -0.614 55.684 56.329 -0.051 0.000 1.949 63 c CB -1.603 40.883 42.510 -0.041 0.000 2.639 63 c HN 0.250 8.443 8.230 -0.062 0.000 0.594 64 R N 2.388 122.862 120.500 -0.043 0.000 2.740 64 R HA 0.558 nan 4.340 nan 0.000 0.273 64 R C -3.172 173.064 176.300 -0.107 0.000 0.998 64 R CA -3.260 52.812 56.100 -0.048 0.000 0.900 64 R CB 0.420 30.578 30.300 -0.237 0.000 1.223 64 R HN 0.594 8.725 8.270 -0.232 0.000 0.466 65 P HA -0.108 nan 4.420 nan 0.000 0.266 65 P C -0.404 176.900 177.300 0.006 0.000 1.195 65 P CA 0.216 63.059 63.100 -0.427 0.000 0.768 65 P CB 0.145 31.630 31.700 -0.358 0.000 0.838 66 c N 2.982 121.622 118.600 0.066 0.000 2.608 66 c HA -0.178 nan 4.570 nan 0.000 0.407 66 c C 0.421 174.574 174.090 0.104 0.000 1.322 66 c CA 1.289 57.720 56.329 0.170 0.000 1.778 66 c CB -0.561 41.969 42.510 0.032 0.000 2.654 66 c HN 0.246 8.334 8.230 -0.072 0.100 0.622 67 Q N 3.171 123.028 119.800 0.095 0.000 2.560 67 Q HA 0.115 nan 4.340 nan 0.000 0.238 67 Q C -1.086 174.924 176.000 0.016 0.000 1.079 67 Q CA -0.642 55.182 55.803 0.035 0.000 0.866 67 Q CB -0.088 28.665 28.738 0.023 0.000 1.153 67 Q HN 0.509 8.803 8.270 0.040 0.000 0.530 68 c N 2.017 120.631 118.600 0.024 0.000 2.557 68 c HA 0.263 nan 4.570 nan 0.000 0.281 68 c C -0.497 173.616 174.090 0.039 0.000 1.490 68 c CA -1.444 54.913 56.329 0.047 0.000 1.771 68 c CB 0.055 42.571 42.510 0.010 0.000 2.887 68 c HN 0.578 8.815 8.230 0.011 0.000 0.527 69 N N -0.017 118.700 118.700 0.028 0.000 2.710 69 N HA -0.408 nan 4.740 nan 0.000 0.249 69 N C -1.380 174.149 175.510 0.032 0.000 1.059 69 N CA 1.257 54.323 53.050 0.026 0.000 0.720 69 N CB -1.206 37.306 38.487 0.042 0.000 0.983 69 N HN 0.251 8.571 8.380 0.011 0.067 0.544 70 D N -7.816 112.599 120.400 0.024 0.000 2.882 70 D HA -0.265 nan 4.640 nan 0.000 0.229 70 D C -0.764 175.574 176.300 0.063 0.000 1.167 70 D CA 1.526 55.546 54.000 0.033 0.000 0.759 70 D CB -1.082 39.738 40.800 0.033 0.000 1.088 70 D HN 0.328 8.677 8.370 0.015 0.029 0.425 71 N N -1.454 117.275 118.700 0.048 0.000 2.453 71 N HA 0.210 nan 4.740 nan 0.000 0.270 71 N C -1.625 173.851 175.510 -0.058 0.000 1.195 71 N CA 0.058 53.141 53.050 0.055 0.000 0.902 71 N CB 0.857 39.386 38.487 0.070 0.000 1.186 71 N HN 0.087 8.336 8.380 0.031 0.150 0.510 72 I N -7.920 112.612 120.570 -0.063 0.000 2.730 72 I HA 0.458 nan 4.170 nan 0.000 0.298 72 I C -1.453 174.605 176.117 -0.098 0.000 1.089 72 I CA -2.388 58.851 61.300 -0.101 0.000 1.041 72 I CB 2.414 40.371 38.000 -0.070 0.000 1.235 72 I HN -0.674 7.440 8.210 -0.024 0.081 0.423 73 D N 4.096 124.425 120.400 -0.118 0.000 2.358 73 D HA 0.265 nan 4.640 nan 0.000 0.258 73 D C 0.304 176.571 176.300 -0.055 0.000 1.223 73 D CA -2.630 51.315 54.000 -0.092 0.000 0.886 73 D CB 1.640 42.379 40.800 -0.100 0.000 1.120 73 D HN 0.370 8.660 8.370 -0.133 0.000 0.482 74 P HA -0.110 nan 4.420 nan 0.000 0.221 74 P C -0.426 176.863 177.300 -0.019 0.000 1.145 74 P CA 1.535 64.620 63.100 -0.024 0.000 0.795 74 P CB 0.166 31.858 31.700 -0.013 0.000 0.775 75 N N -3.707 114.980 118.700 -0.022 0.000 2.214 75 N HA 0.041 nan 4.740 nan 0.000 0.214 75 N C -0.880 174.618 175.510 -0.020 0.000 1.132 75 N CA -0.457 52.583 53.050 -0.015 0.000 0.856 75 N CB 0.586 39.066 38.487 -0.013 0.000 1.020 75 N HN -0.097 8.527 8.380 -0.028 -0.261 0.509 76 A N -0.087 122.715 122.820 -0.029 0.000 2.256 76 A HA 0.186 nan 4.320 nan 0.000 0.318 76 A C -1.768 175.804 177.584 -0.020 0.000 1.103 76 A CA -0.790 51.228 52.037 -0.032 0.000 0.860 76 A CB 2.087 21.058 19.000 -0.050 0.000 1.182 76 A HN -0.412 7.561 8.150 -0.033 0.157 0.501 77 V N -7.002 112.901 119.914 -0.019 0.000 2.715 77 V HA 0.337 nan 4.120 nan 0.000 0.310 77 V C 0.570 176.656 176.094 -0.015 0.000 1.054 77 V CA -2.752 59.544 62.300 -0.007 0.000 0.928 77 V CB 2.406 34.228 31.823 -0.001 0.000 1.007 77 V HN -0.162 8.013 8.190 -0.024 0.000 0.437 78 G N 4.596 113.393 108.800 -0.005 0.000 2.198 78 G HA2 -0.405 nan 3.960 nan 0.000 0.257 78 G HA3 -0.405 nan 3.960 nan 0.000 0.257 78 G C -0.570 174.309 174.900 -0.035 0.000 1.042 78 G CA 0.967 46.057 45.100 -0.015 0.000 0.791 78 G HN 0.362 9.130 8.290 0.009 -0.473 0.502 79 N N -2.061 116.620 118.700 -0.033 0.000 2.309 79 N HA -0.138 nan 4.740 nan 0.000 0.182 79 N C -0.936 174.531 175.510 -0.072 0.000 1.018 79 N CA 1.470 54.488 53.050 -0.054 0.000 0.876 79 N CB 0.273 38.732 38.487 -0.047 0.000 0.972 79 N HN 0.371 8.741 8.380 -0.017 0.000 0.434 80 c N -6.698 111.868 118.600 -0.056 0.000 3.173 80 c HA 0.383 nan 4.570 nan 0.000 0.310 80 c C -1.933 172.121 174.090 -0.060 0.000 1.306 80 c CA -3.169 53.104 56.329 -0.094 0.000 1.426 80 c CB 3.651 46.095 42.510 -0.110 0.000 1.800 80 c HN -0.693 7.504 8.230 -0.024 0.020 0.470 81 N N 1.735 120.370 118.700 -0.109 0.000 2.440 81 N HA -0.095 nan 4.740 nan 0.000 0.265 81 N C 1.236 176.770 175.510 0.039 0.000 1.239 81 N CA 0.840 53.857 53.050 -0.055 0.000 0.909 81 N CB 0.952 39.378 38.487 -0.102 0.000 1.066 81 N HN 0.295 8.455 8.380 -0.189 0.106 0.474 82 R N 5.350 125.902 120.500 0.087 0.000 2.241 82 R HA -0.260 nan 4.340 nan 0.000 0.224 82 R C 1.301 177.726 176.300 0.208 0.000 1.101 82 R CA 2.806 59.004 56.100 0.165 0.000 0.995 82 R CB -0.049 30.320 30.300 0.114 0.000 0.870 82 R HN 0.622 8.924 8.270 0.054 0.000 0.463 83 L N -1.818 119.503 121.223 0.163 0.000 2.349 83 L HA 0.218 nan 4.340 nan 0.000 0.200 83 L C 0.824 177.846 176.870 0.252 0.000 1.064 83 L CA 3.227 58.175 54.840 0.180 0.000 0.821 83 L CB 0.702 42.826 42.059 0.109 0.000 1.027 83 L HN 0.421 9.011 8.230 0.109 -0.295 0.476 84 T N -5.169 109.484 114.554 0.164 0.000 3.037 84 T HA 0.188 nan 4.350 nan 0.000 0.252 84 T C 1.282 175.947 174.700 -0.057 0.000 1.073 84 T CA 1.572 63.766 62.100 0.155 0.000 1.091 84 T CB 1.343 70.300 68.868 0.148 0.000 0.935 84 T HN 0.290 9.012 8.240 0.097 -0.423 0.488 85 G N 2.097 110.684 108.800 -0.354 0.000 2.176 85 G HA2 -0.415 nan 3.960 nan 0.000 0.253 85 G HA3 -0.415 nan 3.960 nan 0.000 0.253 85 G C -1.165 173.438 174.900 -0.495 0.000 0.979 85 G CA 0.053 44.534 45.100 -1.032 0.000 0.641 85 G HN -0.100 8.012 8.290 -0.130 0.100 0.530 86 E N 1.035 120.952 120.200 -0.472 0.000 2.417 86 E HA -0.159 nan 4.350 nan 0.000 0.261 86 E C -0.157 176.110 176.600 -0.556 0.000 1.000 86 E CA 0.145 55.982 56.400 -0.938 0.000 0.919 86 E CB 0.758 29.765 29.700 -1.155 0.000 0.955 86 E HN -0.801 7.294 8.360 -0.339 0.061 0.455 87 c N 7.323 125.636 118.600 -0.479 0.000 2.632 87 c HA 0.131 nan 4.570 nan 0.000 0.415 87 c C 0.547 174.480 174.090 -0.262 0.000 1.332 87 c CA 1.074 57.246 56.329 -0.261 0.000 1.874 87 c CB -1.323 41.099 42.510 -0.145 0.000 2.596 87 c HN 0.273 8.149 8.230 -0.590 0.000 0.590 88 L N 4.077 125.189 121.223 -0.185 0.000 2.642 88 L HA 0.175 nan 4.340 nan 0.000 0.233 88 L C 0.766 177.561 176.870 -0.125 0.000 1.077 88 L CA 0.571 55.316 54.840 -0.158 0.000 0.879 88 L CB 1.108 43.087 42.059 -0.133 0.000 1.151 88 L HN 1.019 9.042 8.230 -0.155 0.114 0.495 89 K N -1.275 119.056 120.400 -0.115 0.000 2.961 89 K HA 0.151 nan 4.320 nan 0.000 0.187 89 K C -1.391 175.135 176.600 -0.123 0.000 1.110 89 K CA -0.874 55.347 56.287 -0.110 0.000 0.968 89 K CB 0.093 32.536 32.500 -0.095 0.000 1.287 89 K HN -0.741 7.440 8.250 -0.115 0.000 0.578 90 c N 0.081 118.606 118.600 -0.125 0.000 2.648 90 c HA 0.070 nan 4.570 nan 0.000 0.419 90 c C 0.904 174.891 174.090 -0.171 0.000 1.352 90 c CA 0.014 56.267 56.329 -0.127 0.000 1.816 90 c CB -1.191 41.257 42.510 -0.103 0.000 2.598 90 c HN -0.057 8.100 8.230 -0.122 0.000 0.598 91 I N 0.416 120.843 120.570 -0.238 0.000 3.205 91 I HA 0.467 nan 4.170 nan 0.000 0.310 91 I C -0.984 174.941 176.117 -0.321 0.000 1.089 91 I CA -1.655 59.417 61.300 -0.380 0.000 1.023 91 I CB 2.066 39.680 38.000 -0.642 0.000 1.269 91 I HN 0.777 8.750 8.210 -0.216 0.107 0.512 92 Y N -2.784 117.450 120.300 -0.110 0.000 4.272 92 Y HA -0.452 nan 4.550 nan 0.000 0.232 92 Y C -0.765 175.018 175.900 -0.195 0.000 1.149 92 Y CA 0.325 58.353 58.100 -0.120 0.000 1.961 92 Y CB -3.378 35.031 38.460 -0.086 0.000 1.611 92 Y HN 0.506 8.553 8.280 -0.389 0.000 0.682 93 N N -8.007 110.581 118.700 -0.186 0.000 2.800 93 N HA -0.360 nan 4.740 nan 0.000 0.250 93 N C -0.266 175.051 175.510 -0.322 0.000 1.078 93 N CA 1.067 53.841 53.050 -0.460 0.000 0.804 93 N CB -0.958 37.034 38.487 -0.825 0.000 1.135 93 N HN 0.355 8.593 8.380 -0.189 0.029 0.565 94 T N -5.523 108.941 114.554 -0.150 0.000 2.847 94 T HA 0.659 nan 4.350 nan 0.000 0.279 94 T C -1.508 173.137 174.700 -0.092 0.000 0.984 94 T CA -1.110 60.942 62.100 -0.080 0.000 0.988 94 T CB 2.329 71.191 68.868 -0.012 0.000 1.040 94 T HN -0.670 7.348 8.240 -0.112 0.154 0.528 95 A N -1.132 121.657 122.820 -0.051 0.000 2.588 95 A HA 0.567 nan 4.320 nan 0.000 0.309 95 A C -1.710 175.861 177.584 -0.022 0.000 1.173 95 A CA -0.153 51.853 52.037 -0.052 0.000 0.631 95 A CB 1.762 20.733 19.000 -0.049 0.000 1.364 95 A HN 0.604 8.645 8.150 -0.023 0.094 0.526 96 G N -2.739 106.045 108.800 -0.026 0.000 2.746 96 G HA2 -0.277 nan 3.960 nan 0.000 0.685 96 G HA3 -0.277 nan 3.960 nan 0.000 0.685 96 G C 0.299 175.173 174.900 -0.044 0.000 1.350 96 G CA -0.306 44.792 45.100 -0.002 0.000 0.837 96 G HN -0.293 7.974 8.290 -0.039 0.000 0.564 97 F N 1.585 121.398 119.950 -0.229 0.000 2.154 97 F HA -0.238 nan 4.527 nan 0.000 0.301 97 F C -0.609 174.862 175.800 -0.548 0.000 1.087 97 F CA 3.290 61.002 58.000 -0.479 0.000 1.274 97 F CB 0.788 39.328 39.000 -0.767 0.000 1.009 97 F HN 0.213 8.567 8.300 0.089 0.000 0.485 98 Y N -6.670 113.707 120.300 0.127 0.000 2.713 98 Y HA 0.126 nan 4.550 nan 0.000 0.269 98 Y C -1.480 174.419 175.900 -0.002 0.000 1.106 98 Y CA -2.065 56.058 58.100 0.039 0.000 1.174 98 Y CB -0.775 37.737 38.460 0.087 0.000 1.186 98 Y HN -0.796 7.742 8.280 0.109 -0.193 0.555 99 c N -0.463 118.183 118.600 0.077 0.000 4.300 99 c HA -0.292 nan 4.570 nan 0.000 0.304 99 c C -0.516 173.616 174.090 0.069 0.000 1.367 99 c CA 0.734 57.085 56.329 0.038 0.000 2.032 99 c CB -2.682 39.839 42.510 0.018 0.000 1.285 99 c HN -0.199 7.944 8.230 0.015 0.095 0.737 100 D N -3.452 117.003 120.400 0.091 0.000 2.535 100 D HA 0.156 nan 4.640 nan 0.000 0.229 100 D C -0.266 176.076 176.300 0.069 0.000 1.238 100 D CA -0.799 53.256 54.000 0.091 0.000 0.824 100 D CB 0.513 41.396 40.800 0.138 0.000 1.045 100 D HN -0.022 8.401 8.370 0.089 0.000 0.500 101 R N -1.365 119.165 120.500 0.050 0.000 2.885 101 R HA 0.321 nan 4.340 nan 0.000 0.260 101 R C -1.463 174.855 176.300 0.030 0.000 1.107 101 R CA -2.008 54.120 56.100 0.046 0.000 0.978 101 R CB 3.763 34.089 30.300 0.044 0.000 1.227 101 R HN 0.053 8.291 8.270 0.040 0.056 0.473 102 c N -0.820 117.807 118.600 0.044 0.000 2.397 102 c HA 0.572 nan 4.570 nan 0.000 0.343 102 c C 0.648 174.762 174.090 0.040 0.000 1.188 102 c CA -1.515 54.834 56.329 0.033 0.000 1.992 102 c CB 1.704 44.274 42.510 0.099 0.000 2.358 102 c HN 0.285 8.553 8.230 0.064 0.000 0.518 103 K N 1.557 121.934 120.400 -0.038 0.000 2.344 103 K HA -0.202 nan 4.320 nan 0.000 0.260 103 K C -0.162 176.554 176.600 0.192 0.000 0.988 103 K CA 0.600 56.885 56.287 -0.002 0.000 0.909 103 K CB 1.207 33.582 32.500 -0.208 0.000 0.968 103 K HN 0.567 8.618 8.250 -0.167 0.099 0.505 104 E N 0.013 120.314 120.200 0.169 0.000 2.360 104 E HA -0.160 nan 4.350 nan 0.000 0.269 104 E C 0.096 176.851 176.600 0.258 0.000 1.022 104 E CA 1.128 57.631 56.400 0.172 0.000 0.887 104 E CB 0.113 29.873 29.700 0.101 0.000 0.990 104 E HN 0.049 8.476 8.360 0.112 0.000 0.426 105 G N 3.782 112.689 108.800 0.179 0.000 2.157 105 G HA2 -0.384 nan 3.960 nan 0.000 0.239 105 G HA3 -0.384 nan 3.960 nan 0.000 0.239 105 G C -1.590 173.248 174.900 -0.104 0.000 0.982 105 G CA -0.035 45.092 45.100 0.046 0.000 0.650 105 G HN 0.557 8.936 8.290 0.148 0.000 0.527 106 F N -0.275 119.734 119.950 0.099 0.000 2.631 106 F HA 0.912 nan 4.527 nan 0.000 0.328 106 F C -1.671 174.242 175.800 0.189 0.000 1.067 106 F CA -1.283 56.780 58.000 0.105 0.000 0.969 106 F CB 4.366 43.375 39.000 0.016 0.000 1.332 106 F HN -0.832 7.637 8.300 0.365 0.050 0.490 107 F N -4.414 115.647 119.950 0.185 0.000 2.686 107 F HA 0.692 nan 4.527 nan 0.000 0.311 107 F C -2.071 173.787 175.800 0.098 0.000 1.128 107 F CA -1.432 56.630 58.000 0.104 0.000 0.946 107 F CB 3.076 42.104 39.000 0.047 0.000 1.336 107 F HN 0.720 9.018 8.300 -0.003 0.000 0.457 108 G N 1.422 110.280 108.800 0.096 0.000 2.240 108 G HA2 -0.162 nan 3.960 nan 0.000 0.199 108 G HA3 -0.162 nan 3.960 nan 0.000 0.199 108 G C -2.556 172.367 174.900 0.038 0.000 1.342 108 G CA 0.080 45.168 45.100 -0.019 0.000 1.145 108 G HN 0.362 8.807 8.290 0.259 0.000 0.477 109 N N 1.612 120.312 118.700 -0.000 0.000 2.576 109 N HA 0.521 nan 4.740 nan 0.000 0.269 109 N C -0.738 174.772 175.510 0.001 0.000 1.058 109 N CA -3.089 49.970 53.050 0.014 0.000 0.860 109 N CB 2.106 40.600 38.487 0.013 0.000 1.249 109 N HN -0.008 8.349 8.380 -0.038 0.000 0.525 110 P HA -0.149 nan 4.420 nan 0.000 0.221 110 P C -0.779 176.532 177.300 0.019 0.000 1.145 110 P CA 1.958 65.068 63.100 0.017 0.000 0.795 110 P CB 0.318 32.036 31.700 0.030 0.000 0.775 111 L N -4.201 117.032 121.223 0.015 0.000 2.592 111 L HA 0.163 nan 4.340 nan 0.000 0.227 111 L C -0.094 176.773 176.870 -0.004 0.000 1.127 111 L CA -1.246 53.601 54.840 0.012 0.000 0.884 111 L CB -0.696 41.373 42.059 0.016 0.000 1.065 111 L HN -0.563 7.634 8.230 0.017 0.044 0.457 112 A N 0.891 123.701 122.820 -0.017 0.000 2.524 112 A HA 0.083 nan 4.320 nan 0.000 0.250 112 A C -1.134 176.420 177.584 -0.050 0.000 1.078 112 A CA -1.721 50.297 52.037 -0.032 0.000 0.761 112 A CB -0.503 18.471 19.000 -0.043 0.000 1.012 112 A HN -0.159 7.804 8.150 -0.016 0.177 0.500 113 P HA -0.164 nan 4.420 nan 0.000 0.220 113 P C -0.635 176.609 177.300 -0.092 0.000 1.148 113 P CA 1.263 64.331 63.100 -0.054 0.000 0.803 113 P CB 0.092 31.771 31.700 -0.035 0.000 0.782 114 N N -1.277 117.361 118.700 -0.103 0.000 2.444 114 N HA 0.231 nan 4.740 nan 0.000 0.271 114 N C -0.558 174.817 175.510 -0.225 0.000 1.069 114 N CA -2.992 49.975 53.050 -0.137 0.000 0.965 114 N CB 0.962 39.390 38.487 -0.098 0.000 1.092 114 N HN -0.436 7.871 8.380 -0.082 0.023 0.476 115 P HA -0.182 nan 4.420 nan 0.000 0.217 115 P C 0.521 177.603 177.300 -0.363 0.000 1.148 115 P CA 2.447 65.159 63.100 -0.646 0.000 0.828 115 P CB 0.040 31.190 31.700 -0.916 0.000 0.783 116 A N -3.993 118.698 122.820 -0.215 0.000 2.015 116 A HA -0.125 nan 4.320 nan 0.000 0.219 116 A C 0.996 178.514 177.584 -0.110 0.000 1.163 116 A CA 2.385 54.347 52.037 -0.125 0.000 0.646 116 A CB -0.624 18.327 19.000 -0.082 0.000 0.806 116 A HN 0.116 8.124 8.150 -0.201 0.022 0.448 117 D N -4.021 116.309 120.400 -0.117 0.000 2.339 117 D HA 0.101 nan 4.640 nan 0.000 0.217 117 D C 1.209 177.448 176.300 -0.103 0.000 1.050 117 D CA 0.747 54.690 54.000 -0.096 0.000 0.856 117 D CB -0.132 40.626 40.800 -0.070 0.000 0.922 117 D HN -0.150 7.999 8.370 -0.135 0.139 0.518 118 K N 0.830 121.160 120.400 -0.117 0.000 1.986 118 K HA -0.106 nan 4.320 nan 0.000 0.215 118 K C -0.155 176.392 176.600 -0.089 0.000 1.033 118 K CA 3.208 59.443 56.287 -0.087 0.000 0.962 118 K CB 0.771 33.227 32.500 -0.074 0.000 0.755 118 K HN -0.655 7.449 8.250 -0.146 0.058 0.444 119 c N -3.360 115.195 118.600 -0.076 0.000 2.364 119 c HA 0.467 nan 4.570 nan 0.000 0.324 119 c C -0.776 173.319 174.090 0.008 0.000 1.234 119 c CA -1.072 55.221 56.329 -0.061 0.000 1.417 119 c CB 0.295 42.786 42.510 -0.033 0.000 2.101 119 c HN -0.071 8.124 8.230 -0.058 0.000 0.466 120 K N 3.790 124.065 120.400 -0.209 0.000 2.156 120 K HA 0.366 nan 4.320 nan 0.000 0.250 120 K C -1.149 175.382 176.600 -0.114 0.000 0.955 120 K CA -1.746 54.430 56.287 -0.184 0.000 0.855 120 K CB 3.449 35.664 32.500 -0.475 0.000 1.101 120 K HN 0.725 8.664 8.250 -0.517 0.000 0.434 121 A N 0.101 122.837 122.820 -0.140 0.000 2.440 121 A HA 0.077 nan 4.320 nan 0.000 0.251 121 A C 0.457 177.994 177.584 -0.077 0.000 1.089 121 A CA 0.278 51.995 52.037 -0.534 0.000 0.779 121 A CB 0.127 18.817 19.000 -0.516 0.000 1.022 121 A HN 0.154 8.289 8.150 -0.026 0.000 0.492 122 c N 1.806 120.355 118.600 -0.086 0.000 2.413 122 c HA -0.270 nan 4.570 nan 0.000 0.276 122 c C 0.972 175.054 174.090 -0.013 0.000 1.248 122 c CA 2.668 59.029 56.329 0.053 0.000 1.742 122 c CB -0.701 41.788 42.510 -0.034 0.000 2.017 122 c HN 0.319 8.351 8.230 -0.330 0.000 0.481 123 A N -3.417 119.359 122.820 -0.074 0.000 2.745 123 A HA -0.411 nan 4.320 nan 0.000 0.296 123 A C -0.749 176.807 177.584 -0.047 0.000 1.500 123 A CA 0.265 52.269 52.037 -0.055 0.000 0.766 123 A CB -1.922 17.067 19.000 -0.020 0.000 1.030 123 A HN 0.217 8.282 8.150 -0.142 0.000 0.489 124 c N -1.783 116.780 118.600 -0.062 0.000 2.633 124 c HA -0.100 nan 4.570 nan 0.000 0.415 124 c C 1.147 175.205 174.090 -0.052 0.000 1.393 124 c CA 0.462 56.755 56.329 -0.059 0.000 1.700 124 c CB -0.558 41.912 42.510 -0.066 0.000 2.541 124 c HN 0.010 8.189 8.230 -0.072 0.008 0.603 125 N N 6.772 125.453 118.700 -0.032 0.000 2.452 125 N HA 0.101 nan 4.740 nan 0.000 0.266 125 N C -0.312 175.163 175.510 -0.060 0.000 1.209 125 N CA -1.092 51.949 53.050 -0.015 0.000 0.929 125 N CB 0.958 39.471 38.487 0.044 0.000 1.063 125 N HN 0.320 8.570 8.380 -0.027 0.113 0.472 126 P HA -0.152 nan 4.420 nan 0.000 0.220 126 P C -0.316 176.826 177.300 -0.263 0.000 1.148 126 P CA 2.100 65.051 63.100 -0.248 0.000 0.803 126 P CB 0.017 31.505 31.700 -0.354 0.000 0.782 127 Y N -4.879 115.417 120.300 -0.007 0.000 2.337 127 Y HA -0.141 nan 4.550 nan 0.000 0.293 127 Y C 1.441 177.338 175.900 -0.007 0.000 1.123 127 Y CA 2.054 60.152 58.100 -0.003 0.000 1.201 127 Y CB -0.475 37.987 38.460 0.004 0.000 1.011 127 Y HN -0.412 7.699 8.280 -0.238 0.027 0.545 128 G N -3.958 104.923 108.800 0.135 0.000 2.796 128 G HA2 0.003 nan 3.960 nan 0.000 0.210 128 G HA3 0.003 nan 3.960 nan 0.000 0.210 128 G C -1.140 173.767 174.900 0.011 0.000 1.146 128 G CA -0.364 44.774 45.100 0.064 0.000 0.779 128 G HN -0.715 7.648 8.290 0.122 0.000 0.535 129 T N 4.277 118.825 114.554 -0.009 0.000 2.856 129 T HA 0.351 nan 4.350 nan 0.000 0.292 129 T C -0.057 174.626 174.700 -0.029 0.000 0.980 129 T CA 0.545 62.626 62.100 -0.031 0.000 1.091 129 T CB 0.820 69.661 68.868 -0.045 0.000 0.936 129 T HN -0.536 7.697 8.240 -0.012 0.000 0.503 130 V N 5.504 125.399 119.914 -0.031 0.000 2.557 130 V HA -0.187 nan 4.120 nan 0.000 0.301 130 V C 0.101 176.179 176.094 -0.027 0.000 1.026 130 V CA 1.375 63.658 62.300 -0.027 0.000 1.137 130 V CB -0.176 31.629 31.823 -0.031 0.000 0.917 130 V HN 0.431 8.599 8.190 -0.036 0.000 0.484 131 Q N 3.939 123.726 119.800 -0.022 0.000 2.461 131 Q HA -0.520 nan 4.340 nan 0.000 0.264 131 Q C -0.559 175.421 176.000 -0.033 0.000 1.085 131 Q CA 1.317 57.106 55.803 -0.023 0.000 1.006 131 Q CB -2.013 26.713 28.738 -0.020 0.000 1.437 131 Q HN 0.779 9.039 8.270 -0.017 0.000 0.514 132 Q N -7.986 111.788 119.800 -0.043 0.000 2.461 132 Q HA -0.552 nan 4.340 nan 0.000 0.264 132 Q C -0.436 175.531 176.000 -0.055 0.000 1.085 132 Q CA 1.245 57.011 55.803 -0.062 0.000 1.006 132 Q CB -2.052 26.643 28.738 -0.072 0.000 1.437 132 Q HN -0.277 7.935 8.270 -0.039 0.035 0.514 133 Q N 0.111 119.884 119.800 -0.044 0.000 2.414 133 Q HA -0.200 nan 4.340 nan 0.000 0.288 133 Q C 0.016 175.989 176.000 -0.045 0.000 1.086 133 Q CA 1.217 56.997 55.803 -0.038 0.000 0.943 133 Q CB 0.461 29.179 28.738 -0.033 0.000 1.282 133 Q HN -0.606 7.601 8.270 -0.040 0.039 0.438 134 S N -0.962 114.715 115.700 -0.038 0.000 2.512 134 S HA -0.003 nan 4.470 nan 0.000 0.216 134 S C -0.842 173.733 174.600 -0.043 0.000 1.006 134 S CA 0.280 58.452 58.200 -0.047 0.000 0.915 134 S CB 0.808 63.984 63.200 -0.041 0.000 0.824 134 S HN 0.173 8.466 8.310 -0.028 0.000 0.497 135 S N 1.936 117.622 115.700 -0.024 0.000 2.617 135 S HA 0.610 nan 4.470 nan 0.000 0.283 135 S C -0.858 173.730 174.600 -0.021 0.000 1.189 135 S CA -1.033 57.164 58.200 -0.005 0.000 1.036 135 S CB 1.648 64.857 63.200 0.015 0.000 1.014 135 S HN -0.634 7.663 8.310 -0.021 0.000 0.522 136 c N -1.759 116.834 118.600 -0.012 0.000 3.161 136 c HA 0.507 nan 4.570 nan 0.000 0.330 136 c C -0.576 173.495 174.090 -0.031 0.000 1.396 136 c CA -2.757 53.537 56.329 -0.058 0.000 1.536 136 c CB 2.588 45.015 42.510 -0.137 0.000 1.978 136 c HN -0.245 8.002 8.230 0.028 0.000 0.454 137 N N 1.773 120.431 118.700 -0.070 0.000 2.411 137 N HA 0.025 nan 4.740 nan 0.000 0.261 137 N C 0.686 176.215 175.510 0.031 0.000 1.248 137 N CA -0.654 52.377 53.050 -0.031 0.000 0.885 137 N CB 1.365 39.816 38.487 -0.060 0.000 1.062 137 N HN 0.071 8.384 8.380 -0.112 0.000 0.471 138 P HA -0.159 nan 4.420 nan 0.000 0.221 138 P C 0.355 177.771 177.300 0.192 0.000 1.145 138 P CA 2.075 65.267 63.100 0.154 0.000 0.795 138 P CB 0.323 32.086 31.700 0.106 0.000 0.775 139 V N -2.358 117.637 119.914 0.135 0.000 2.627 139 V HA -0.045 nan 4.120 nan 0.000 0.239 139 V C 2.186 178.380 176.094 0.167 0.000 1.077 139 V CA 3.163 65.547 62.300 0.140 0.000 1.103 139 V CB 0.067 31.936 31.823 0.075 0.000 0.802 139 V HN 0.076 8.558 8.190 0.085 -0.242 0.482 140 T N -4.557 110.028 114.554 0.051 0.000 3.035 140 T HA 0.157 nan 4.350 nan 0.000 0.259 140 T C 1.518 176.041 174.700 -0.295 0.000 1.078 140 T CA 0.910 62.989 62.100 -0.036 0.000 1.132 140 T CB 1.002 69.832 68.868 -0.063 0.000 0.900 140 T HN -0.202 8.350 8.240 0.022 -0.299 0.480 141 G N 2.220 110.733 108.800 -0.478 0.000 2.179 141 G HA2 -0.347 nan 3.960 nan 0.000 0.260 141 G HA3 -0.347 nan 3.960 nan 0.000 0.260 141 G C -0.756 173.755 174.900 -0.649 0.000 0.977 141 G CA 0.044 44.410 45.100 -1.224 0.000 0.641 141 G HN 0.054 8.123 8.290 -0.203 0.099 0.533 142 Q N 1.610 121.200 119.800 -0.350 0.000 2.274 142 Q HA -0.019 nan 4.340 nan 0.000 0.280 142 Q C -0.292 175.600 176.000 -0.179 0.000 1.047 142 Q CA 0.246 55.914 55.803 -0.225 0.000 0.907 142 Q CB 0.478 29.130 28.738 -0.143 0.000 1.171 142 Q HN -0.683 7.358 8.270 -0.279 0.061 0.381 143 c N 6.890 125.398 118.600 -0.153 0.000 2.443 143 c HA 0.227 nan 4.570 nan 0.000 0.369 143 c C -0.861 173.178 174.090 -0.084 0.000 1.241 143 c CA -0.364 55.899 56.329 -0.109 0.000 2.413 143 c CB 0.614 43.067 42.510 -0.095 0.000 2.451 143 c HN 0.868 8.897 8.230 -0.157 0.108 0.595 144 Q N 1.369 121.128 119.800 -0.067 0.000 2.337 144 Q HA 0.132 nan 4.340 nan 0.000 0.255 144 Q C -1.050 174.916 176.000 -0.056 0.000 0.997 144 Q CA -0.336 55.432 55.803 -0.059 0.000 0.925 144 Q CB 0.705 29.414 28.738 -0.049 0.000 1.212 144 Q HN 0.438 8.670 8.270 -0.063 0.000 0.436 145 c N 4.937 123.499 118.600 -0.062 0.000 2.405 145 c HA 0.596 nan 4.570 nan 0.000 0.365 145 c C 0.495 174.546 174.090 -0.065 0.000 1.233 145 c CA -0.601 55.692 56.329 -0.060 0.000 2.230 145 c CB 0.151 42.620 42.510 -0.068 0.000 2.443 145 c HN 0.557 8.746 8.230 -0.068 0.000 0.556 146 L N 3.198 124.391 121.223 -0.051 0.000 2.475 146 L HA 0.266 nan 4.340 nan 0.000 0.250 146 L C -1.645 175.169 176.870 -0.094 0.000 1.224 146 L CA -0.890 53.920 54.840 -0.050 0.000 0.821 146 L CB 0.074 42.125 42.059 -0.013 0.000 1.141 146 L HN 0.787 8.996 8.230 -0.035 0.000 0.494 147 P HA -0.005 nan 4.420 nan 0.000 0.265 147 P C -0.909 176.250 177.300 -0.235 0.000 1.193 147 P CA 1.014 63.966 63.100 -0.247 0.000 0.765 147 P CB 0.151 31.753 31.700 -0.163 0.000 0.823 148 H N -4.276 114.639 119.070 -0.259 0.000 2.861 148 H HA -0.458 nan 4.556 nan 0.000 0.289 148 H C -1.182 173.975 175.328 -0.284 0.000 1.176 148 H CA 1.379 57.162 56.048 -0.441 0.000 1.146 148 H CB -2.011 27.232 29.762 -0.866 0.000 1.330 148 H HN 0.486 8.312 8.280 -0.756 0.000 0.379 149 V N -1.327 118.518 119.914 -0.115 0.000 2.547 149 V HA 0.403 nan 4.120 nan 0.000 0.299 149 V C -1.171 174.879 176.094 -0.073 0.000 1.040 149 V CA -1.089 61.172 62.300 -0.064 0.000 0.913 149 V CB 1.440 33.239 31.823 -0.039 0.000 0.992 149 V HN -0.738 7.324 8.190 -0.149 0.039 0.449 150 S N 3.829 119.499 115.700 -0.050 0.000 2.697 150 S HA 0.353 nan 4.470 nan 0.000 0.289 150 S C -1.501 173.077 174.600 -0.037 0.000 1.149 150 S CA -1.820 56.350 58.200 -0.049 0.000 0.850 150 S CB 3.706 66.879 63.200 -0.046 0.000 1.151 150 S HN 1.028 9.209 8.310 -0.035 0.108 0.491 151 G N -1.566 107.210 108.800 -0.040 0.000 2.587 151 G HA2 -0.240 nan 3.960 nan 0.000 0.686 151 G HA3 -0.240 nan 3.960 nan 0.000 0.686 151 G C 0.431 175.297 174.900 -0.056 0.000 1.236 151 G CA -0.668 44.410 45.100 -0.037 0.000 0.820 151 G HN -0.136 8.127 8.290 -0.044 0.000 0.645 152 R N -0.222 120.239 120.500 -0.066 0.000 2.081 152 R HA -0.281 nan 4.340 nan 0.000 0.235 152 R C -0.017 176.216 176.300 -0.113 0.000 1.131 152 R CA 3.037 59.071 56.100 -0.109 0.000 0.960 152 R CB -0.102 30.120 30.300 -0.131 0.000 0.856 152 R HN 0.411 8.650 8.270 -0.051 0.000 0.436 153 D N -5.589 114.766 120.400 -0.074 0.000 2.328 153 D HA 0.014 nan 4.640 nan 0.000 0.221 153 D C -0.805 175.471 176.300 -0.039 0.000 1.072 153 D CA -0.732 53.232 54.000 -0.058 0.000 0.850 153 D CB -1.510 39.271 40.800 -0.031 0.000 0.922 153 D HN 0.107 8.435 8.370 -0.056 0.009 0.516 154 c N -2.111 116.464 118.600 -0.041 0.000 4.235 154 c HA -0.314 nan 4.570 nan 0.000 0.301 154 c C 0.982 175.074 174.090 0.004 0.000 1.409 154 c CA 0.731 57.044 56.329 -0.026 0.000 2.024 154 c CB -2.391 40.102 42.510 -0.030 0.000 1.286 154 c HN -0.211 7.773 8.230 -0.053 0.214 0.746 155 G N -3.032 105.772 108.800 0.008 0.000 3.337 155 G HA2 0.008 nan 3.960 nan 0.000 0.246 155 G HA3 0.008 nan 3.960 nan 0.000 0.246 155 G C -1.279 173.639 174.900 0.029 0.000 1.131 155 G CA 0.380 45.499 45.100 0.033 0.000 0.773 155 G HN -0.118 8.336 8.290 -0.005 -0.167 0.544 156 T N -0.588 113.974 114.554 0.014 0.000 2.889 156 T HA 0.243 nan 4.350 nan 0.000 0.315 156 T C -1.686 173.013 174.700 -0.002 0.000 1.291 156 T CA -0.630 61.476 62.100 0.009 0.000 1.028 156 T CB 2.495 71.367 68.868 0.006 0.000 1.235 156 T HN -0.600 7.643 8.240 0.004 0.000 0.491 157 c N 2.452 121.050 118.600 -0.003 0.000 2.580 157 c HA 0.488 nan 4.570 nan 0.000 0.371 157 c C 0.455 174.533 174.090 -0.019 0.000 1.308 157 c CA -1.336 54.986 56.329 -0.012 0.000 2.428 157 c CB 0.243 42.746 42.510 -0.012 0.000 2.529 157 c HN 0.499 8.730 8.230 0.001 0.000 0.657 158 D N 2.937 123.319 120.400 -0.030 0.000 2.382 158 D HA 0.216 nan 4.640 nan 0.000 0.240 158 D C -1.829 174.517 176.300 0.077 0.000 1.146 158 D CA -0.697 53.304 54.000 0.000 0.000 0.897 158 D CB 0.458 41.217 40.800 -0.069 0.000 1.197 158 D HN 0.550 8.786 8.370 -0.072 0.091 0.432 159 P HA -0.058 nan 4.420 nan 0.000 0.261 159 P C -0.270 177.031 177.300 0.001 0.000 1.183 159 P CA 1.217 64.326 63.100 0.015 0.000 0.761 159 P CB 0.169 31.883 31.700 0.023 0.000 0.785 160 G N 1.138 109.828 108.800 -0.185 0.000 2.175 160 G HA2 -0.275 nan 3.960 nan 0.000 0.244 160 G HA3 -0.275 nan 3.960 nan 0.000 0.244 160 G C -0.852 173.557 174.900 -0.818 0.000 0.982 160 G CA -0.335 44.548 45.100 -0.362 0.000 0.641 160 G HN 0.327 8.489 8.290 -0.213 0.000 0.527 161 Y N -0.428 119.433 120.300 -0.731 0.000 2.528 161 Y HA 0.266 nan 4.550 nan 0.000 0.335 161 Y C -1.501 173.823 175.900 -0.960 0.000 1.093 161 Y CA -0.175 57.528 58.100 -0.663 0.000 1.134 161 Y CB 2.686 40.962 38.460 -0.306 0.000 1.253 161 Y HN -0.483 7.575 8.280 -0.279 0.054 0.478 162 Y N -3.092 117.276 120.300 0.113 0.000 2.644 162 Y HA 0.065 nan 4.550 nan 0.000 0.338 162 Y C -1.160 174.767 175.900 0.045 0.000 1.119 162 Y CA -0.981 57.149 58.100 0.050 0.000 1.060 162 Y CB 3.553 42.012 38.460 -0.001 0.000 1.294 162 Y HN 0.922 9.127 8.280 0.063 0.113 0.472 163 N N -0.731 118.081 118.700 0.186 0.000 2.663 163 N HA -0.325 nan 4.740 nan 0.000 0.263 163 N C -0.286 175.250 175.510 0.044 0.000 1.109 163 N CA 0.383 53.484 53.050 0.085 0.000 0.701 163 N CB -0.829 37.709 38.487 0.086 0.000 0.879 163 N HN 0.496 9.009 8.380 0.221 0.000 0.550 164 L N -0.189 121.040 121.223 0.009 0.000 2.093 164 L HA -0.197 nan 4.340 nan 0.000 0.208 164 L C 0.972 177.814 176.870 -0.047 0.000 1.085 164 L CA 2.702 57.541 54.840 -0.001 0.000 0.755 164 L CB 0.035 42.087 42.059 -0.013 0.000 0.904 164 L HN 0.104 8.339 8.230 0.008 0.000 0.435 165 Q N -4.044 115.642 119.800 -0.189 0.000 2.541 165 Q HA -0.220 nan 4.340 nan 0.000 0.215 165 Q C 0.593 176.558 176.000 -0.058 0.000 0.977 165 Q CA 1.737 57.338 55.803 -0.337 0.000 0.934 165 Q CB -1.129 27.338 28.738 -0.450 0.000 0.988 165 Q HN 0.391 8.542 8.270 -0.164 0.020 0.521 166 S N -2.710 112.993 115.700 0.006 0.000 2.442 166 S HA -0.181 nan 4.470 nan 0.000 0.236 166 S C 1.282 175.934 174.600 0.087 0.000 1.007 166 S CA 0.537 58.764 58.200 0.046 0.000 0.965 166 S CB 0.413 63.644 63.200 0.052 0.000 0.773 166 S HN -0.616 7.509 8.310 0.003 0.186 0.504 167 G N 1.628 110.507 108.800 0.132 0.000 2.153 167 G HA2 -0.358 nan 3.960 nan 0.000 0.252 167 G HA3 -0.358 nan 3.960 nan 0.000 0.252 167 G C -1.083 173.870 174.900 0.090 0.000 0.994 167 G CA 0.708 45.903 45.100 0.158 0.000 0.698 167 G HN -0.204 8.133 8.290 0.124 0.028 0.521 168 Q N -1.982 117.863 119.800 0.075 0.000 2.028 168 Q HA 0.115 nan 4.340 nan 0.000 0.207 168 Q C -0.621 175.411 176.000 0.053 0.000 0.776 168 Q CA -0.914 54.922 55.803 0.054 0.000 1.015 168 Q CB 1.949 30.718 28.738 0.051 0.000 1.215 168 Q HN -0.618 7.659 8.270 0.080 0.041 0.445 169 G N -2.398 106.437 108.800 0.059 0.000 2.555 169 G HA2 -0.308 nan 3.960 nan 0.000 0.686 169 G HA3 -0.308 nan 3.960 nan 0.000 0.686 169 G C -2.281 172.671 174.900 0.087 0.000 1.275 169 G CA -0.497 44.637 45.100 0.057 0.000 0.871 169 G HN -0.685 7.646 8.290 0.068 0.000 0.603 170 c N 0.540 119.199 118.600 0.099 0.000 2.398 170 c HA 0.553 nan 4.570 nan 0.000 0.364 170 c C -0.105 174.105 174.090 0.200 0.000 1.219 170 c CA -0.729 55.678 56.329 0.129 0.000 2.312 170 c CB 1.034 43.610 42.510 0.110 0.000 2.428 170 c HN -0.153 8.126 8.230 0.080 0.000 0.564 171 E N 0.372 120.699 120.200 0.212 0.000 2.299 171 E HA 0.438 nan 4.350 nan 0.000 0.265 171 E C -2.068 174.612 176.600 0.132 0.000 0.911 171 E CA -2.136 54.378 56.400 0.190 0.000 0.789 171 E CB 2.501 32.272 29.700 0.119 0.000 1.246 171 E HN 0.658 9.129 8.360 0.184 0.000 0.427 172 R N 0.000 120.468 120.500 -0.053 0.000 2.786 172 R HA 0.000 nan 4.340 nan 0.000 0.208 172 R CA 0.000 55.948 56.100 -0.253 0.000 0.921 172 R CB 0.000 30.028 30.300 -0.454 0.000 0.687 172 R HN 0.000 8.260 8.270 -0.017 0.000 0.535