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 1v1t_1_B DATA FIRST_RESID 111 DATA SEQUENCE DPREVILCKD QDGKIGLRLK SIDNGIFVQL VQANSPASLV GLRFGDQVLQ DATA SEQUENCE INGENCAGWS SDKAHKVLKQ AFGEKITMTI RDRPFERTIT MHKDSTGHVG DATA SEQUENCE FIFKNGKITS IVKDSSAARN GLLTEHNICE INGQNVIGLK DSQIADILST DATA SEQUENCE SGTVVTITIM PA 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 111 D HA 0.000 nan 4.640 nan 0.000 0.175 111 D C 0.000 176.276 176.300 -0.039 0.000 2.045 111 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 111 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 112 P HA 0.305 nan 4.420 nan 0.000 0.271 112 P C -0.480 176.795 177.300 -0.042 0.000 1.244 112 P CA -0.260 62.808 63.100 -0.053 0.000 0.793 112 P CB 0.617 32.278 31.700 -0.065 0.000 0.984 113 R N -0.821 119.654 120.500 -0.042 0.000 2.837 113 R HA 0.658 4.998 4.340 0.000 0.000 0.271 113 R C -1.100 175.179 176.300 -0.034 0.000 0.993 113 R CA -0.954 55.127 56.100 -0.032 0.000 0.931 113 R CB 1.336 31.622 30.300 -0.024 0.000 1.206 113 R HN 0.175 nan 8.270 nan 0.000 0.474 114 E N 1.024 121.208 120.200 -0.026 0.000 2.179 114 E HA 0.392 4.743 4.350 0.000 0.000 0.275 114 E C -0.663 175.927 176.600 -0.017 0.000 0.945 114 E CA -0.752 55.633 56.400 -0.024 0.000 0.792 114 E CB 2.192 31.879 29.700 -0.021 0.000 1.125 114 E HN 0.533 nan 8.360 nan 0.000 0.397 115 V N -0.232 119.672 119.914 -0.015 0.000 2.962 115 V HA 0.679 4.799 4.120 0.000 0.000 0.313 115 V C -0.540 175.551 176.094 -0.006 0.000 1.099 115 V CA -0.940 61.355 62.300 -0.009 0.000 0.971 115 V CB 1.712 33.531 31.823 -0.007 0.000 1.028 115 V HN 0.595 nan 8.190 nan 0.000 0.430 116 I N 3.355 123.924 120.570 -0.003 0.000 2.439 116 I HA 0.513 4.683 4.170 0.000 0.000 0.285 116 I C -1.110 175.007 176.117 0.000 0.000 1.021 116 I CA -0.449 60.851 61.300 -0.001 0.000 1.091 116 I CB 1.755 39.754 38.000 -0.002 0.000 1.242 116 I HN 0.453 nan 8.210 nan 0.000 0.439 117 L N 5.855 127.080 121.223 0.003 0.000 2.334 117 L HA 0.490 4.830 4.340 0.000 0.000 0.275 117 L C -0.315 176.555 176.870 0.000 0.000 1.036 117 L CA -0.266 54.577 54.840 0.004 0.000 0.807 117 L CB 1.632 43.697 42.059 0.010 0.000 1.231 117 L HN 0.613 nan 8.230 nan 0.000 0.438 118 C N 3.000 122.298 119.300 -0.002 0.000 2.298 118 C HA 0.409 4.869 4.460 0.000 0.000 0.323 118 C C 0.226 175.212 174.990 -0.007 0.000 1.284 118 C CA -1.121 57.892 59.018 -0.008 0.000 1.577 118 C CB 0.013 27.746 27.740 -0.011 0.000 2.249 118 C HN 0.746 nan 8.230 nan 0.000 0.497 119 K N 4.214 124.608 120.400 -0.011 0.000 2.527 119 K HA 0.092 4.412 4.320 0.000 0.000 0.278 119 K C 0.604 177.199 176.600 -0.010 0.000 0.981 119 K CA 0.485 56.767 56.287 -0.008 0.000 1.009 119 K CB 0.640 33.133 32.500 -0.012 0.000 0.895 119 K HN 0.848 nan 8.250 nan 0.000 0.493 120 D N 1.130 121.527 120.400 -0.006 0.000 2.315 120 D HA -0.111 4.529 4.640 0.000 0.000 0.275 120 D C 0.978 177.274 176.300 -0.007 0.000 1.218 120 D CA 0.146 54.143 54.000 -0.005 0.000 1.040 120 D CB 0.206 41.005 40.800 -0.002 0.000 1.123 120 D HN 0.414 nan 8.370 nan 0.000 0.541 121 Q N -0.780 119.017 119.800 -0.005 0.000 2.096 121 Q HA -0.111 4.229 4.340 0.000 0.000 0.197 121 Q C 1.349 177.347 176.000 -0.003 0.000 0.964 121 Q CA 1.310 57.110 55.803 -0.005 0.000 0.838 121 Q CB -0.250 28.486 28.738 -0.004 0.000 0.906 121 Q HN 0.468 nan 8.270 nan 0.000 0.444 122 D N -1.312 119.087 120.400 -0.002 0.000 2.312 122 D HA -0.018 4.623 4.640 0.000 0.000 0.211 122 D C 0.855 177.156 176.300 0.001 0.000 0.964 122 D CA 1.258 55.258 54.000 0.000 0.000 0.877 122 D CB 0.158 40.958 40.800 -0.000 0.000 0.924 122 D HN 0.556 nan 8.370 nan 0.000 0.515 123 G N -0.199 108.601 108.800 -0.000 0.000 2.179 123 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 123 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 123 G C 0.455 175.357 174.900 0.003 0.000 0.990 123 G CA -0.184 44.918 45.100 0.002 0.000 0.646 123 G HN 0.253 nan 8.290 nan 0.000 0.517 124 K N 0.024 120.423 120.400 -0.000 0.000 2.117 124 K HA 0.697 5.018 4.320 0.000 0.000 0.240 124 K C 1.573 178.173 176.600 -0.000 0.000 1.031 124 K CA -0.032 56.253 56.287 -0.003 0.000 0.909 124 K CB 0.473 32.968 32.500 -0.008 0.000 1.097 124 K HN 0.423 nan 8.250 nan 0.000 0.492 125 I N -2.666 117.903 120.570 -0.000 0.000 4.442 125 I HA 0.302 4.472 4.170 0.000 0.000 0.331 125 I C 0.542 176.663 176.117 0.006 0.000 1.364 125 I CA -0.148 61.155 61.300 0.005 0.000 1.207 125 I CB 0.898 38.906 38.000 0.013 0.000 1.298 125 I HN 0.801 nan 8.210 nan 0.000 0.463 126 G N 2.774 111.573 108.800 -0.001 0.000 2.182 126 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 126 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 126 G C -0.650 174.256 174.900 0.009 0.000 1.042 126 G CA 0.431 45.533 45.100 0.003 0.000 0.775 126 G HN 0.423 nan 8.290 nan 0.000 0.501 127 L N -0.335 120.887 121.223 -0.002 0.000 2.385 127 L HA 0.877 5.217 4.340 0.000 0.000 0.273 127 L C -0.043 176.812 176.870 -0.025 0.000 0.990 127 L CA -1.252 53.595 54.840 0.013 0.000 0.821 127 L CB 1.752 43.830 42.059 0.032 0.000 1.279 127 L HN 0.288 nan 8.230 nan 0.000 0.412 128 R N 4.908 125.422 120.500 0.023 0.000 2.534 128 R HA 0.789 5.129 4.340 0.000 0.000 0.301 128 R C -1.767 174.662 176.300 0.216 0.000 0.961 128 R CA -0.589 55.536 56.100 0.043 0.000 0.871 128 R CB 1.168 31.505 30.300 0.060 0.000 1.170 128 R HN 0.745 nan 8.270 nan 0.000 0.446 129 L N 2.743 124.269 121.223 0.504 0.000 2.303 129 L HA 0.635 4.975 4.340 0.000 0.000 0.266 129 L C -0.560 176.440 176.870 0.217 0.000 1.011 129 L CA -1.029 54.002 54.840 0.318 0.000 0.818 129 L CB 2.119 44.337 42.059 0.264 0.000 1.326 129 L HN 0.577 nan 8.230 nan 0.000 0.435 130 K N 0.503 120.988 120.400 0.142 0.000 2.501 130 K HA 0.365 4.685 4.320 0.000 0.000 0.252 130 K C -1.223 175.460 176.600 0.139 0.000 0.934 130 K CA -0.412 55.939 56.287 0.107 0.000 0.797 130 K CB 2.267 34.827 32.500 0.099 0.000 1.270 130 K HN 0.533 nan 8.250 nan 0.000 0.431 131 S N 4.675 120.434 115.700 0.098 0.000 2.499 131 S HA 0.470 4.941 4.470 0.000 0.000 0.275 131 S C -0.374 174.305 174.600 0.133 0.000 1.257 131 S CA -0.465 57.812 58.200 0.128 0.000 1.050 131 S CB -0.005 63.245 63.200 0.084 0.000 0.937 131 S HN 0.469 nan 8.310 nan 0.000 0.490 132 I N 3.728 124.430 120.570 0.220 0.000 2.534 132 I HA 0.286 4.456 4.170 0.000 0.000 0.288 132 I C -0.705 175.521 176.117 0.182 0.000 1.077 132 I CA -0.724 60.642 61.300 0.110 0.000 1.051 132 I CB 1.955 39.888 38.000 -0.111 0.000 1.234 132 I HN 0.545 nan 8.210 nan 0.000 0.425 133 D N 4.944 125.400 120.400 0.094 0.000 2.701 133 D HA -0.232 4.408 4.640 0.000 0.000 0.235 133 D C 0.344 176.720 176.300 0.126 0.000 1.155 133 D CA 0.922 54.986 54.000 0.105 0.000 0.649 133 D CB -0.952 39.926 40.800 0.131 0.000 1.050 133 D HN 0.811 nan 8.370 nan 0.000 0.425 134 N N -2.210 116.555 118.700 0.107 0.000 2.741 134 N HA -0.183 4.557 4.740 0.000 0.000 0.251 134 N C 0.659 176.206 175.510 0.061 0.000 1.112 134 N CA 1.562 54.660 53.050 0.079 0.000 0.750 134 N CB -1.054 37.465 38.487 0.054 0.000 1.119 134 N HN 0.591 nan 8.380 nan 0.000 0.561 135 G N -0.494 108.384 108.800 0.130 0.000 2.735 135 G HA2 0.751 4.711 3.960 0.000 0.000 0.301 135 G HA3 0.751 4.711 3.960 0.000 0.000 0.301 135 G C -0.433 174.485 174.900 0.030 0.000 1.279 135 G CA -0.436 44.676 45.100 0.020 0.000 1.019 135 G HN 0.092 nan 8.290 nan 0.000 0.497 136 I N 0.229 120.645 120.570 -0.257 0.000 2.436 136 I HA 0.504 4.675 4.170 0.000 0.000 0.289 136 I C -1.244 174.617 176.117 -0.426 0.000 1.010 136 I CA -0.561 60.643 61.300 -0.160 0.000 1.098 136 I CB 1.452 39.372 38.000 -0.132 0.000 1.266 136 I HN 0.234 nan 8.210 nan 0.000 0.434 137 F N 4.425 124.361 119.950 -0.023 0.000 2.563 137 F HA 0.461 4.988 4.527 0.000 0.000 0.316 137 F C 0.244 176.010 175.800 -0.057 0.000 1.076 137 F CA -0.985 56.983 58.000 -0.055 0.000 0.921 137 F CB 1.809 40.763 39.000 -0.077 0.000 1.209 137 F HN -0.028 nan 8.300 nan 0.000 0.462 138 V N 2.382 122.342 119.914 0.076 0.000 2.521 138 V HA 0.038 4.158 4.120 0.000 0.000 0.286 138 V C 0.460 176.544 176.094 -0.017 0.000 1.034 138 V CA 0.245 62.572 62.300 0.045 0.000 1.045 138 V CB 1.182 33.027 31.823 0.037 0.000 0.974 138 V HN 0.872 nan 8.190 nan 0.000 0.480 139 Q N 4.527 124.381 119.800 0.091 0.000 2.402 139 Q HA 0.345 4.686 4.340 0.000 0.000 0.231 139 Q C -0.340 175.862 176.000 0.337 0.000 0.888 139 Q CA 0.591 56.498 55.803 0.174 0.000 0.938 139 Q CB 0.588 29.431 28.738 0.174 0.000 1.086 139 Q HN 0.616 nan 8.270 nan 0.000 0.543 140 L N 0.149 121.505 121.223 0.221 0.000 2.565 140 L HA 0.546 4.886 4.340 0.000 0.000 0.261 140 L C -1.874 175.069 176.870 0.121 0.000 0.932 140 L CA -0.643 54.306 54.840 0.183 0.000 0.878 140 L CB 2.529 44.664 42.059 0.128 0.000 1.333 140 L HN -0.157 nan 8.230 nan 0.000 0.409 141 V N 3.898 123.878 119.914 0.110 0.000 2.407 141 V HA 0.493 4.613 4.120 0.000 0.000 0.291 141 V C -0.209 175.917 176.094 0.053 0.000 1.018 141 V CA -0.647 61.698 62.300 0.075 0.000 0.842 141 V CB 1.523 33.394 31.823 0.079 0.000 0.996 141 V HN 0.746 nan 8.190 nan 0.000 0.426 142 Q N 2.821 122.643 119.800 0.037 0.000 2.327 142 Q HA 0.639 4.980 4.340 0.000 0.000 0.254 142 Q C 0.346 176.359 176.000 0.023 0.000 0.952 142 Q CA 0.220 56.039 55.803 0.026 0.000 0.884 142 Q CB 1.448 30.196 28.738 0.017 0.000 1.224 142 Q HN 0.965 nan 8.270 nan 0.000 0.422 143 A N 3.254 126.085 122.820 0.019 0.000 2.425 143 A HA 0.169 4.489 4.320 0.000 0.000 0.242 143 A C -0.084 177.508 177.584 0.013 0.000 1.077 143 A CA -0.123 51.924 52.037 0.016 0.000 0.781 143 A CB 0.050 19.058 19.000 0.014 0.000 1.020 143 A HN 0.975 nan 8.150 nan 0.000 0.494 144 N N -0.440 118.267 118.700 0.012 0.000 2.727 144 N HA -0.173 4.567 4.740 0.000 0.000 0.249 144 N C 0.012 175.527 175.510 0.009 0.000 1.048 144 N CA 1.208 54.264 53.050 0.010 0.000 0.714 144 N CB -1.770 36.722 38.487 0.008 0.000 0.959 144 N HN 1.008 nan 8.380 nan 0.000 0.544 145 S N -1.838 113.868 115.700 0.011 0.000 2.664 145 S HA 0.656 5.127 4.470 0.000 0.000 0.304 145 S C -1.720 172.886 174.600 0.010 0.000 1.099 145 S CA -1.394 56.812 58.200 0.010 0.000 1.003 145 S CB 2.822 66.030 63.200 0.012 0.000 1.092 145 S HN -0.265 nan 8.310 nan 0.000 0.525 146 P HA -0.076 nan 4.420 nan 0.000 0.216 146 P C 1.513 178.820 177.300 0.011 0.000 1.150 146 P CA 1.954 65.058 63.100 0.007 0.000 0.843 146 P CB -0.218 31.486 31.700 0.006 0.000 0.787 147 A N 0.025 122.854 122.820 0.015 0.000 1.902 147 A HA -0.193 4.127 4.320 0.000 0.000 0.217 147 A C 2.412 180.009 177.584 0.022 0.000 1.181 147 A CA 2.352 54.402 52.037 0.021 0.000 0.623 147 A CB -1.592 17.424 19.000 0.027 0.000 0.818 147 A HN 0.350 nan 8.150 nan 0.000 0.443 148 S N -0.500 115.213 115.700 0.022 0.000 2.406 148 S HA -0.089 4.381 4.470 0.000 0.000 0.228 148 S C 1.830 176.440 174.600 0.017 0.000 1.020 148 S CA 1.223 59.437 58.200 0.023 0.000 0.965 148 S CB -0.545 62.668 63.200 0.022 0.000 0.798 148 S HN 0.444 nan 8.310 nan 0.000 0.488 149 L N 2.512 123.743 121.223 0.013 0.000 2.191 149 L HA 0.068 4.408 4.340 0.000 0.000 0.212 149 L C 2.178 179.053 176.870 0.008 0.000 1.103 149 L CA 1.725 56.571 54.840 0.009 0.000 0.769 149 L CB -0.465 41.598 42.059 0.007 0.000 0.908 149 L HN 0.468 nan 8.230 nan 0.000 0.438 150 V N -3.240 116.679 119.914 0.009 0.000 3.647 150 V HA 0.525 4.645 4.120 0.000 0.000 0.279 150 V C 1.358 177.458 176.094 0.009 0.000 1.314 150 V CA 0.275 62.579 62.300 0.007 0.000 1.125 150 V CB -0.709 31.117 31.823 0.005 0.000 0.907 150 V HN 0.555 nan 8.190 nan 0.000 0.434 151 G N 0.748 109.556 108.800 0.015 0.000 2.137 151 G HA2 -0.215 3.746 3.960 0.000 0.000 0.237 151 G HA3 -0.215 3.746 3.960 0.000 0.000 0.237 151 G C -0.128 174.787 174.900 0.024 0.000 1.002 151 G CA 0.245 45.356 45.100 0.018 0.000 0.702 151 G HN 0.588 nan 8.290 nan 0.000 0.515 152 L N -0.373 120.866 121.223 0.027 0.000 2.461 152 L HA 0.568 4.908 4.340 0.000 0.000 0.272 152 L C 1.155 178.059 176.870 0.056 0.000 1.197 152 L CA 0.029 54.889 54.840 0.034 0.000 0.836 152 L CB 0.555 42.633 42.059 0.032 0.000 1.105 152 L HN 0.253 nan 8.230 nan 0.000 0.477 153 R N 1.597 122.139 120.500 0.070 0.000 2.771 153 R HA 0.330 4.671 4.340 0.000 0.000 0.274 153 R C -0.976 175.413 176.300 0.148 0.000 0.987 153 R CA -0.982 55.185 56.100 0.112 0.000 0.908 153 R CB 1.932 32.294 30.300 0.103 0.000 1.213 153 R HN 0.307 nan 8.270 nan 0.000 0.468 154 F N 1.559 121.541 119.950 0.055 0.000 2.604 154 F HA 0.064 4.591 4.527 -0.000 0.000 0.393 154 F C 1.294 177.149 175.800 0.092 0.000 1.043 154 F CA 2.417 60.457 58.000 0.068 0.000 1.227 154 F CB 0.321 39.348 39.000 0.045 0.000 1.016 154 F HN 0.857 nan 8.300 nan 0.000 0.556 155 G N 3.282 111.793 108.800 -0.482 0.000 2.217 155 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 155 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 155 G C 0.000 174.958 174.900 0.097 0.000 0.990 155 G CA -0.026 44.928 45.100 -0.243 0.000 0.627 155 G HN 0.683 nan 8.290 nan 0.000 0.522 156 D N 0.998 121.432 120.400 0.057 0.000 2.472 156 D HA 0.337 4.977 4.640 0.000 0.000 0.237 156 D C 0.640 176.937 176.300 -0.005 0.000 1.141 156 D CA 0.524 54.549 54.000 0.040 0.000 0.875 156 D CB 0.676 41.480 40.800 0.007 0.000 1.192 156 D HN 0.530 nan 8.370 nan 0.000 0.450 157 Q N 1.122 120.838 119.800 -0.140 0.000 2.257 157 Q HA 0.373 4.713 4.340 0.000 0.000 0.255 157 Q C -1.229 174.563 176.000 -0.347 0.000 0.920 157 Q CA -0.791 54.712 55.803 -0.500 0.000 0.927 157 Q CB 1.157 29.534 28.738 -0.602 0.000 1.229 157 Q HN 0.181 nan 8.270 nan 0.000 0.433 158 V N 6.881 126.571 119.914 -0.374 0.000 2.368 158 V HA 0.078 4.198 4.120 0.000 0.000 0.266 158 V C 0.995 176.906 176.094 -0.304 0.000 1.045 158 V CA 0.031 62.177 62.300 -0.256 0.000 0.899 158 V CB 0.828 32.545 31.823 -0.177 0.000 1.006 158 V HN 0.903 nan 8.190 nan 0.000 0.470 159 L N 3.155 124.227 121.223 -0.251 0.000 2.202 159 L HA 0.172 4.513 4.340 0.000 0.000 0.205 159 L C 0.578 177.283 176.870 -0.275 0.000 1.083 159 L CA 0.831 55.517 54.840 -0.257 0.000 0.790 159 L CB 0.083 42.027 42.059 -0.192 0.000 0.942 159 L HN 0.602 nan 8.230 nan 0.000 0.452 160 Q N -0.692 118.974 119.800 -0.224 0.000 2.340 160 Q HA 0.587 4.927 4.340 0.000 0.000 0.276 160 Q C -1.319 174.599 176.000 -0.137 0.000 1.048 160 Q CA -0.058 55.622 55.803 -0.204 0.000 0.832 160 Q CB 3.241 31.901 28.738 -0.130 0.000 1.373 160 Q HN 0.014 nan 8.270 nan 0.000 0.409 161 I N 2.340 122.852 120.570 -0.095 0.000 2.447 161 I HA 0.363 4.533 4.170 0.000 0.000 0.287 161 I C -0.504 175.661 176.117 0.080 0.000 1.023 161 I CA -0.736 60.581 61.300 0.029 0.000 1.083 161 I CB 1.621 39.704 38.000 0.138 0.000 1.245 161 I HN 0.611 nan 8.210 nan 0.000 0.434 162 N N 4.909 123.644 118.700 0.058 0.000 2.721 162 N HA -0.195 4.545 4.740 0.000 0.000 0.249 162 N C 0.873 176.420 175.510 0.060 0.000 1.072 162 N CA 1.446 54.535 53.050 0.065 0.000 0.710 162 N CB -0.890 37.653 38.487 0.093 0.000 0.993 162 N HN 1.170 nan 8.380 nan 0.000 0.547 163 G N -1.173 107.645 108.800 0.031 0.000 2.148 163 G HA2 -0.315 3.646 3.960 0.000 0.000 0.254 163 G HA3 -0.315 3.646 3.960 0.000 0.000 0.254 163 G C -0.263 174.655 174.900 0.030 0.000 0.981 163 G CA 0.590 45.702 45.100 0.021 0.000 0.670 163 G HN 0.562 nan 8.290 nan 0.000 0.528 164 E N 0.668 120.897 120.200 0.049 0.000 2.171 164 E HA 0.286 4.636 4.350 0.000 0.000 0.271 164 E C -0.300 176.236 176.600 -0.107 0.000 0.916 164 E CA -0.961 55.483 56.400 0.073 0.000 0.774 164 E CB 0.789 30.668 29.700 0.299 0.000 1.128 164 E HN 0.226 nan 8.360 nan 0.000 0.403 165 N N 1.350 119.959 118.700 -0.151 0.000 2.492 165 N HA -0.023 4.717 4.740 0.000 0.000 0.262 165 N C 0.246 175.305 175.510 -0.751 0.000 1.202 165 N CA 0.125 52.982 53.050 -0.321 0.000 0.926 165 N CB 0.812 39.178 38.487 -0.202 0.000 1.078 165 N HN 0.515 nan 8.380 nan 0.000 0.454 166 C N 0.792 119.529 119.300 -0.938 0.000 2.626 166 C HA 0.199 4.660 4.460 0.000 0.000 0.266 166 C C 1.381 175.820 174.990 -0.919 0.000 1.317 166 C CA -0.686 57.421 59.018 -1.518 0.000 1.716 166 C CB -1.514 25.674 27.740 -0.919 0.000 1.819 166 C HN 0.716 nan 8.230 nan 0.000 0.578 167 A N 0.654 123.165 122.820 -0.514 0.000 2.548 167 A HA 0.408 4.729 4.320 0.000 0.000 0.247 167 A C 1.491 179.015 177.584 -0.100 0.000 1.067 167 A CA 1.143 53.038 52.037 -0.236 0.000 0.757 167 A CB -0.548 18.362 19.000 -0.150 0.000 0.996 167 A HN 1.479 nan 8.150 nan 0.000 0.504 168 G N 1.162 109.963 108.800 0.001 0.000 2.184 168 G HA2 -0.241 3.720 3.960 0.000 0.000 0.264 168 G HA3 -0.241 3.720 3.960 0.000 0.000 0.264 168 G C 0.036 175.077 174.900 0.235 0.000 0.975 168 G CA 0.374 45.537 45.100 0.106 0.000 0.642 168 G HN 0.770 nan 8.290 nan 0.000 0.536 169 W N 2.375 123.664 121.300 -0.018 0.000 2.190 169 W HA 0.585 5.245 4.660 0.001 0.000 0.330 169 W C 1.264 177.764 176.519 -0.031 0.000 1.299 169 W CA -0.612 56.717 57.345 -0.026 0.000 1.215 169 W CB 0.404 29.843 29.460 -0.035 0.000 1.147 169 W HN 0.549 nan 8.180 nan 0.000 0.563 170 S N 0.795 116.586 115.700 0.152 0.000 2.603 170 S HA 0.161 4.631 4.470 0.000 0.000 0.268 170 S C 1.138 175.742 174.600 0.007 0.000 1.317 170 S CA -0.140 58.093 58.200 0.054 0.000 1.012 170 S CB 1.257 64.456 63.200 -0.003 0.000 0.926 170 S HN 0.384 nan 8.310 nan 0.000 0.539 171 S N 1.768 117.433 115.700 -0.058 0.000 2.380 171 S HA -0.204 4.266 4.470 0.000 0.000 0.229 171 S C 1.388 175.737 174.600 -0.418 0.000 1.050 171 S CA 1.965 60.017 58.200 -0.246 0.000 1.100 171 S CB -0.936 62.160 63.200 -0.173 0.000 0.984 171 S HN 0.858 nan 8.310 nan 0.000 0.434 172 D N 0.900 121.176 120.400 -0.207 0.000 2.133 172 D HA -0.146 4.494 4.640 0.000 0.000 0.192 172 D C 1.898 178.126 176.300 -0.120 0.000 1.001 172 D CA 1.388 55.313 54.000 -0.125 0.000 0.844 172 D CB -0.350 40.418 40.800 -0.053 0.000 0.944 172 D HN 0.466 nan 8.370 nan 0.000 0.447 173 K N 0.533 120.846 120.400 -0.146 0.000 2.026 173 K HA -0.105 4.215 4.320 0.000 0.000 0.208 173 K C 2.037 178.502 176.600 -0.226 0.000 1.048 173 K CA 1.474 57.618 56.287 -0.238 0.000 0.929 173 K CB -0.143 32.131 32.500 -0.375 0.000 0.713 173 K HN 0.051 nan 8.250 nan 0.000 0.439 174 A N 0.751 123.528 122.820 -0.073 0.000 1.908 174 A HA -0.207 4.114 4.320 0.000 0.000 0.218 174 A C 1.806 179.491 177.584 0.169 0.000 1.181 174 A CA 1.835 53.965 52.037 0.155 0.000 0.627 174 A CB -1.051 18.088 19.000 0.232 0.000 0.818 174 A HN 0.589 nan 8.150 nan 0.000 0.445 175 H N -0.712 118.387 119.070 0.049 0.000 2.423 175 H HA -0.056 4.500 4.556 0.000 0.000 0.297 175 H C 2.127 177.457 175.328 0.003 0.000 1.075 175 H CA 1.255 57.323 56.048 0.033 0.000 1.342 175 H CB 0.038 29.818 29.762 0.030 0.000 1.395 175 H HN 0.456 nan 8.280 nan 0.000 0.530 176 K N 0.405 120.854 120.400 0.082 0.000 2.057 176 K HA -0.096 4.224 4.320 0.000 0.000 0.206 176 K C 2.246 178.841 176.600 -0.008 0.000 1.050 176 K CA 1.058 57.351 56.287 0.010 0.000 0.935 176 K CB -0.025 32.443 32.500 -0.054 0.000 0.715 176 K HN 0.033 nan 8.250 nan 0.000 0.439 177 V N 1.978 121.863 119.914 -0.048 0.000 2.287 177 V HA -0.259 3.861 4.120 0.000 0.000 0.248 177 V C 2.217 178.342 176.094 0.052 0.000 1.053 177 V CA 1.657 63.933 62.300 -0.039 0.000 1.027 177 V CB -0.397 31.373 31.823 -0.089 0.000 0.646 177 V HN 0.284 nan 8.190 nan 0.000 0.447 178 L N -0.395 120.883 121.223 0.092 0.000 2.046 178 L HA -0.232 4.108 4.340 0.000 0.000 0.208 178 L C 2.582 179.491 176.870 0.064 0.000 1.077 178 L CA 2.006 56.902 54.840 0.093 0.000 0.747 178 L CB -0.617 41.506 42.059 0.107 0.000 0.896 178 L HN 0.306 nan 8.230 nan 0.000 0.432 179 K N 0.176 120.609 120.400 0.054 0.000 2.032 179 K HA -0.216 4.104 4.320 0.000 0.000 0.209 179 K C 1.856 178.486 176.600 0.050 0.000 1.048 179 K CA 1.587 57.899 56.287 0.042 0.000 0.927 179 K CB 0.043 32.564 32.500 0.034 0.000 0.712 179 K HN 0.365 nan 8.250 nan 0.000 0.441 180 Q N -0.117 119.712 119.800 0.048 0.000 2.320 180 Q HA 0.204 4.544 4.340 0.000 0.000 0.201 180 Q C -0.318 175.741 176.000 0.099 0.000 0.910 180 Q CA -0.290 55.548 55.803 0.059 0.000 0.946 180 Q CB 0.881 29.632 28.738 0.022 0.000 1.062 180 Q HN 0.250 nan 8.270 nan 0.000 0.503 181 A N 1.004 123.883 122.820 0.099 0.000 2.520 181 A HA 0.095 4.415 4.320 0.000 0.000 0.245 181 A C -0.451 177.249 177.584 0.193 0.000 1.072 181 A CA -0.102 52.009 52.037 0.124 0.000 0.761 181 A CB -0.065 18.991 19.000 0.092 0.000 1.004 181 A HN 0.244 nan 8.150 nan 0.000 0.499 182 F N 2.337 122.295 119.950 0.013 0.000 2.382 182 F HA 0.510 5.037 4.527 0.000 0.000 0.331 182 F C 1.174 176.980 175.800 0.011 0.000 1.121 182 F CA 0.638 58.644 58.000 0.010 0.000 1.183 182 F CB 0.614 39.619 39.000 0.008 0.000 1.207 182 F HN 1.353 nan 8.300 nan 0.000 0.555 183 G N 4.211 112.601 108.800 -0.684 0.000 2.645 183 G HA2 -0.226 3.735 3.960 0.000 0.000 0.239 183 G HA3 -0.226 3.735 3.960 0.000 0.000 0.239 183 G C 0.331 175.101 174.900 -0.216 0.000 1.331 183 G CA 0.207 45.034 45.100 -0.455 0.000 0.890 183 G HN 0.615 nan 8.290 nan 0.000 0.572 184 E N 0.124 120.239 120.200 -0.142 0.000 2.490 184 E HA 0.087 4.437 4.350 0.000 0.000 0.209 184 E C 0.684 177.257 176.600 -0.045 0.000 0.971 184 E CA 0.231 56.580 56.400 -0.084 0.000 0.988 184 E CB 0.494 30.146 29.700 -0.079 0.000 1.029 184 E HN 0.445 nan 8.360 nan 0.000 0.496 185 K N 1.360 121.736 120.400 -0.040 0.000 2.213 185 K HA 0.444 4.764 4.320 0.000 0.000 0.270 185 K C -0.254 176.346 176.600 0.000 0.000 1.002 185 K CA -0.176 56.101 56.287 -0.017 0.000 0.868 185 K CB 1.741 34.231 32.500 -0.016 0.000 1.093 185 K HN -0.103 nan 8.250 nan 0.000 0.454 186 I N 3.024 123.600 120.570 0.009 0.000 2.362 186 I HA 0.145 4.315 4.170 0.000 0.000 0.289 186 I C 0.414 176.542 176.117 0.019 0.000 0.994 186 I CA -0.749 60.565 61.300 0.024 0.000 1.158 186 I CB 1.705 39.725 38.000 0.033 0.000 1.315 186 I HN 0.625 nan 8.210 nan 0.000 0.451 187 T N 4.472 119.038 114.554 0.021 0.000 2.875 187 T HA 0.753 5.103 4.350 0.000 0.000 0.284 187 T C -0.386 174.318 174.700 0.007 0.000 0.995 187 T CA -0.738 61.368 62.100 0.010 0.000 1.060 187 T CB 1.499 70.371 68.868 0.007 0.000 0.967 187 T HN 0.481 nan 8.240 nan 0.000 0.476 188 M N 1.882 121.478 119.600 -0.007 0.000 2.501 188 M HA 0.404 4.884 4.480 0.000 0.000 0.293 188 M C -0.793 175.483 176.300 -0.039 0.000 1.192 188 M CA -0.777 54.508 55.300 -0.025 0.000 0.886 188 M CB 3.000 35.587 32.600 -0.021 0.000 1.710 188 M HN 0.591 nan 8.290 nan 0.000 0.457 189 T N 3.383 117.900 114.554 -0.063 0.000 2.794 189 T HA 0.662 5.012 4.350 0.000 0.000 0.280 189 T C -0.599 174.045 174.700 -0.093 0.000 0.987 189 T CA -0.514 61.544 62.100 -0.071 0.000 0.993 189 T CB 0.986 69.808 68.868 -0.077 0.000 0.939 189 T HN 0.316 nan 8.240 nan 0.000 0.449 190 I N 2.736 123.257 120.570 -0.081 0.000 2.509 190 I HA 0.459 4.629 4.170 0.000 0.000 0.293 190 I C 0.208 176.272 176.117 -0.089 0.000 1.020 190 I CA -0.964 60.282 61.300 -0.090 0.000 1.088 190 I CB 1.943 39.909 38.000 -0.058 0.000 1.267 190 I HN 0.515 nan 8.210 nan 0.000 0.430 191 R N 3.949 124.382 120.500 -0.112 0.000 2.255 191 R HA 0.284 4.624 4.340 0.000 0.000 0.326 191 R C -0.908 175.352 176.300 -0.066 0.000 0.986 191 R CA -0.605 55.439 56.100 -0.094 0.000 0.847 191 R CB 0.742 30.970 30.300 -0.120 0.000 1.111 191 R HN 0.451 nan 8.270 nan 0.000 0.452 192 D N 4.219 124.594 120.400 -0.041 0.000 2.417 192 D HA -0.002 4.638 4.640 0.000 0.000 0.250 192 D C 0.020 176.319 176.300 -0.000 0.000 1.166 192 D CA 0.359 54.351 54.000 -0.014 0.000 0.881 192 D CB 0.605 41.401 40.800 -0.007 0.000 1.164 192 D HN 0.476 nan 8.370 nan 0.000 0.467 193 R N 2.926 123.446 120.500 0.033 0.000 1.830 193 R HA -0.176 4.164 4.340 0.000 0.000 0.199 193 R C -1.571 174.751 176.300 0.036 0.000 0.627 193 R CA -0.320 55.821 56.100 0.067 0.000 0.432 193 R CB -0.671 29.677 30.300 0.079 0.000 1.536 193 R HN 0.416 nan 8.270 nan 0.000 0.561 194 P HA -0.145 nan 4.420 nan 0.000 0.220 194 P C 0.556 177.729 177.300 -0.211 0.000 1.148 194 P CA 1.210 64.214 63.100 -0.159 0.000 0.803 194 P CB 0.117 31.649 31.700 -0.279 0.000 0.782 195 F N -0.153 119.813 119.950 0.026 0.000 2.765 195 F HA 0.126 4.653 4.527 0.001 0.000 0.302 195 F C 1.270 177.076 175.800 0.010 0.000 1.111 195 F CA -0.594 57.398 58.000 -0.013 0.000 1.359 195 F CB -0.596 38.345 39.000 -0.098 0.000 1.097 195 F HN -0.058 nan 8.300 nan 0.000 0.577 196 E N 1.874 122.167 120.200 0.155 0.000 2.373 196 E HA 0.307 4.657 4.350 0.000 0.000 0.267 196 E C -0.225 176.431 176.600 0.094 0.000 1.032 196 E CA -0.262 56.211 56.400 0.122 0.000 0.889 196 E CB 0.804 30.559 29.700 0.093 0.000 0.984 196 E HN 0.226 nan 8.360 nan 0.000 0.425 197 R N 2.066 122.618 120.500 0.087 0.000 2.771 197 R HA 0.401 4.741 4.340 0.000 0.000 0.274 197 R C -1.102 175.214 176.300 0.026 0.000 0.987 197 R CA -0.899 55.233 56.100 0.053 0.000 0.908 197 R CB 2.586 32.919 30.300 0.054 0.000 1.213 197 R HN 0.550 nan 8.270 nan 0.000 0.468 198 T N 2.574 117.132 114.554 0.007 0.000 2.829 198 T HA 0.561 4.912 4.350 0.000 0.000 0.280 198 T C -0.363 174.321 174.700 -0.027 0.000 0.999 198 T CA -0.490 61.605 62.100 -0.008 0.000 0.983 198 T CB 1.009 69.876 68.868 -0.002 0.000 0.968 198 T HN 0.252 nan 8.240 nan 0.000 0.446 199 I N 2.533 123.076 120.570 -0.045 0.000 2.533 199 I HA 0.338 4.508 4.170 0.000 0.000 0.290 199 I C -0.164 175.912 176.117 -0.068 0.000 1.056 199 I CA -0.718 60.546 61.300 -0.060 0.000 1.057 199 I CB 2.436 40.385 38.000 -0.084 0.000 1.240 199 I HN 0.517 nan 8.210 nan 0.000 0.423 200 T N 7.144 121.648 114.554 -0.083 0.000 2.794 200 T HA 0.661 5.012 4.350 0.000 0.000 0.280 200 T C -0.153 174.404 174.700 -0.238 0.000 0.987 200 T CA -0.380 61.635 62.100 -0.143 0.000 0.993 200 T CB 1.393 70.184 68.868 -0.129 0.000 0.939 200 T HN 0.396 nan 8.240 nan 0.000 0.449 201 M N 1.814 121.241 119.600 -0.289 0.000 2.727 201 M HA 0.494 4.975 4.480 0.000 0.000 0.300 201 M C -1.001 175.026 176.300 -0.454 0.000 1.246 201 M CA -0.797 54.333 55.300 -0.285 0.000 0.835 201 M CB 2.270 34.842 32.600 -0.046 0.000 1.755 201 M HN 0.656 nan 8.290 nan 0.000 0.473 202 H N -0.048 119.050 119.070 0.046 0.000 2.689 202 H HA 0.356 4.913 4.556 0.001 0.000 0.346 202 H C -1.206 174.145 175.328 0.037 0.000 1.037 202 H CA -0.974 55.095 56.048 0.035 0.000 1.234 202 H CB 1.534 31.311 29.762 0.025 0.000 1.572 202 H HN 0.371 nan 8.280 nan 0.000 0.524 203 K N 2.507 122.989 120.400 0.137 0.000 2.382 203 K HA 0.014 4.334 4.320 0.000 0.000 0.275 203 K C 0.010 176.648 176.600 0.064 0.000 1.009 203 K CA -0.299 56.035 56.287 0.078 0.000 0.970 203 K CB 0.504 33.026 32.500 0.037 0.000 0.934 203 K HN 0.648 nan 8.250 nan 0.000 0.479 204 D N 0.248 120.677 120.400 0.047 0.000 2.447 204 D HA -0.043 4.598 4.640 0.000 0.000 0.265 204 D C 0.725 177.015 176.300 -0.015 0.000 1.250 204 D CA -0.442 53.575 54.000 0.028 0.000 1.046 204 D CB 0.397 41.226 40.800 0.049 0.000 1.095 204 D HN 0.365 nan 8.370 nan 0.000 0.555 205 S N -2.096 113.594 115.700 -0.016 0.000 2.481 205 S HA -0.136 4.334 4.470 0.000 0.000 0.231 205 S C 1.676 176.232 174.600 -0.073 0.000 0.996 205 S CA 0.953 59.133 58.200 -0.034 0.000 0.942 205 S CB -1.174 62.015 63.200 -0.018 0.000 0.768 205 S HN 0.736 nan 8.310 nan 0.000 0.520 206 T N -2.347 112.140 114.554 -0.112 0.000 3.129 206 T HA 0.455 4.806 4.350 0.000 0.000 0.251 206 T C 1.498 175.901 174.700 -0.494 0.000 1.117 206 T CA 0.589 62.541 62.100 -0.247 0.000 1.034 206 T CB -0.388 68.371 68.868 -0.181 0.000 0.968 206 T HN 1.103 nan 8.240 nan 0.000 0.526 207 G N 0.754 109.364 108.800 -0.316 0.000 2.141 207 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 207 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 207 G C -0.229 174.541 174.900 -0.218 0.000 0.982 207 G CA 0.020 44.970 45.100 -0.249 0.000 0.662 207 G HN 0.784 nan 8.290 nan 0.000 0.527 208 H N -1.052 118.011 119.070 -0.011 0.000 2.472 208 H HA 0.490 5.047 4.556 0.001 0.000 0.338 208 H C 1.425 176.746 175.328 -0.012 0.000 1.133 208 H CA -0.560 55.468 56.048 -0.032 0.000 1.216 208 H CB 2.041 31.780 29.762 -0.038 0.000 1.497 208 H HN 0.313 nan 8.280 nan 0.000 0.500 209 V N 0.197 120.174 119.914 0.104 0.000 3.125 209 V HA 0.363 4.483 4.120 0.000 0.000 0.249 209 V C 1.266 177.431 176.094 0.119 0.000 1.113 209 V CA 0.644 63.005 62.300 0.102 0.000 1.106 209 V CB 0.043 31.942 31.823 0.127 0.000 0.768 209 V HN 1.051 nan 8.190 nan 0.000 0.468 210 G N 0.868 109.701 108.800 0.055 0.000 2.245 210 G HA2 -0.076 3.885 3.960 0.000 0.000 0.130 210 G HA3 -0.076 3.885 3.960 0.000 0.000 0.130 210 G C -0.493 174.505 174.900 0.163 0.000 1.040 210 G CA -0.125 45.019 45.100 0.074 0.000 0.713 210 G HN 1.416 nan 8.290 nan 0.000 0.488 211 F N -1.186 118.788 119.950 0.040 0.000 2.662 211 F HA 0.891 5.418 4.527 0.000 0.000 0.312 211 F C -0.851 174.995 175.800 0.077 0.000 1.113 211 F CA -2.347 55.684 58.000 0.052 0.000 0.951 211 F CB 1.085 40.123 39.000 0.063 0.000 1.344 211 F HN -0.020 nan 8.300 nan 0.000 0.462 212 I N 3.053 123.800 120.570 0.294 0.000 2.441 212 I HA 0.545 4.716 4.170 0.000 0.000 0.295 212 I C -0.665 175.681 176.117 0.381 0.000 0.994 212 I CA -1.041 60.352 61.300 0.156 0.000 1.144 212 I CB 1.206 39.236 38.000 0.050 0.000 1.314 212 I HN 0.804 nan 8.210 nan 0.000 0.445 213 F N 3.714 123.762 119.950 0.162 0.000 2.613 213 F HA 0.814 5.341 4.527 0.000 0.000 0.314 213 F C -0.955 174.891 175.800 0.076 0.000 1.075 213 F CA -1.018 57.081 58.000 0.165 0.000 0.945 213 F CB 2.004 41.165 39.000 0.269 0.000 1.310 213 F HN 0.395 nan 8.300 nan 0.000 0.467 214 K N 2.011 122.521 120.400 0.185 0.000 2.535 214 K HA 0.334 4.654 4.320 0.000 0.000 0.251 214 K C -0.890 175.805 176.600 0.159 0.000 0.942 214 K CA -0.708 55.613 56.287 0.057 0.000 0.798 214 K CB 1.060 33.560 32.500 0.001 0.000 1.267 214 K HN 0.845 nan 8.250 nan 0.000 0.434 215 N N 2.476 121.261 118.700 0.142 0.000 2.725 215 N HA -0.214 4.526 4.740 0.000 0.000 0.251 215 N C 0.424 176.010 175.510 0.127 0.000 1.031 215 N CA 1.597 54.716 53.050 0.115 0.000 0.720 215 N CB -1.264 37.258 38.487 0.058 0.000 0.930 215 N HN 1.106 nan 8.380 nan 0.000 0.543 216 G N -1.008 107.929 108.800 0.229 0.000 2.168 216 G HA2 -0.369 3.592 3.960 0.000 0.000 0.263 216 G HA3 -0.369 3.592 3.960 0.000 0.000 0.263 216 G C -0.020 174.906 174.900 0.043 0.000 0.977 216 G CA 0.992 46.138 45.100 0.075 0.000 0.659 216 G HN 0.712 nan 8.290 nan 0.000 0.533 217 K N 0.212 120.702 120.400 0.149 0.000 2.345 217 K HA 0.661 4.981 4.320 0.000 0.000 0.255 217 K C 0.374 177.083 176.600 0.182 0.000 0.934 217 K CA -1.209 55.139 56.287 0.103 0.000 0.801 217 K CB 0.895 33.437 32.500 0.070 0.000 1.137 217 K HN 0.129 nan 8.250 nan 0.000 0.424 218 I N 4.002 124.637 120.570 0.109 0.000 2.598 218 I HA -0.034 4.136 4.170 0.000 0.000 0.284 218 I C 1.361 177.553 176.117 0.125 0.000 1.140 218 I CA 0.302 61.679 61.300 0.128 0.000 1.420 218 I CB 1.141 39.080 38.000 -0.101 0.000 1.387 218 I HN 0.837 nan 8.210 nan 0.000 0.553 219 T N -0.086 114.565 114.554 0.161 0.000 2.955 219 T HA 0.180 4.530 4.350 0.000 0.000 0.251 219 T C 0.560 175.311 174.700 0.085 0.000 1.002 219 T CA -0.217 61.944 62.100 0.102 0.000 0.970 219 T CB 0.494 69.412 68.868 0.084 0.000 1.091 219 T HN 0.459 nan 8.240 nan 0.000 0.495 220 S N 0.208 115.977 115.700 0.116 0.000 2.537 220 S HA 0.680 5.150 4.470 0.000 0.000 0.270 220 S C -1.903 172.774 174.600 0.128 0.000 1.142 220 S CA -0.847 57.407 58.200 0.089 0.000 0.870 220 S CB 1.108 64.344 63.200 0.060 0.000 1.112 220 S HN 0.262 nan 8.310 nan 0.000 0.466 221 I N 3.487 124.110 120.570 0.089 0.000 2.354 221 I HA 0.406 4.577 4.170 0.000 0.000 0.292 221 I C -0.062 176.099 176.117 0.072 0.000 0.989 221 I CA -0.753 60.608 61.300 0.102 0.000 1.188 221 I CB 1.380 39.415 38.000 0.058 0.000 1.342 221 I HN 0.342 nan 8.210 nan 0.000 0.457 222 V N 6.498 126.458 119.914 0.077 0.000 2.555 222 V HA 0.129 4.249 4.120 0.000 0.000 0.286 222 V C 0.854 176.970 176.094 0.037 0.000 1.044 222 V CA -0.745 61.578 62.300 0.038 0.000 1.026 222 V CB 0.723 32.555 31.823 0.014 0.000 0.981 222 V HN 0.644 nan 8.190 nan 0.000 0.480 223 K N 3.472 123.887 120.400 0.024 0.000 2.489 223 K HA 0.007 4.328 4.320 0.000 0.000 0.278 223 K C 0.437 177.054 176.600 0.027 0.000 1.000 223 K CA 0.524 56.825 56.287 0.023 0.000 1.012 223 K CB 0.012 32.521 32.500 0.016 0.000 0.903 223 K HN 0.825 nan 8.250 nan 0.000 0.485 224 D N 0.490 120.908 120.400 0.029 0.000 3.041 224 D HA -0.157 4.483 4.640 0.000 0.000 0.220 224 D C -0.357 175.968 176.300 0.042 0.000 1.157 224 D CA 1.408 55.427 54.000 0.032 0.000 0.876 224 D CB -1.352 39.464 40.800 0.027 0.000 1.107 224 D HN 0.581 nan 8.370 nan 0.000 0.422 225 S N -1.927 113.803 115.700 0.050 0.000 2.745 225 S HA 0.565 5.036 4.470 0.000 0.000 0.292 225 S C 1.277 175.919 174.600 0.070 0.000 1.133 225 S CA 0.177 58.416 58.200 0.065 0.000 0.998 225 S CB 2.442 65.686 63.200 0.074 0.000 1.087 225 S HN -0.035 nan 8.310 nan 0.000 0.551 226 S N 0.480 116.231 115.700 0.085 0.000 2.368 226 S HA -0.080 4.390 4.470 0.000 0.000 0.225 226 S C 2.080 176.722 174.600 0.071 0.000 1.030 226 S CA 1.373 59.623 58.200 0.084 0.000 0.999 226 S CB -1.278 61.979 63.200 0.096 0.000 0.844 226 S HN 0.967 nan 8.310 nan 0.000 0.459 227 A N 1.378 124.258 122.820 0.100 0.000 1.908 227 A HA 0.102 4.422 4.320 0.000 0.000 0.218 227 A C 2.456 180.070 177.584 0.050 0.000 1.181 227 A CA 2.004 54.098 52.037 0.096 0.000 0.627 227 A CB -1.398 17.725 19.000 0.205 0.000 0.818 227 A HN 0.749 nan 8.150 nan 0.000 0.445 228 A N -0.507 122.346 122.820 0.055 0.000 1.877 228 A HA -0.165 4.155 4.320 0.000 0.000 0.216 228 A C 2.223 179.822 177.584 0.024 0.000 1.186 228 A CA 1.852 53.909 52.037 0.034 0.000 0.620 228 A CB -0.498 18.524 19.000 0.037 0.000 0.822 228 A HN 0.503 nan 8.150 nan 0.000 0.443 229 R N -0.175 120.345 120.500 0.033 0.000 2.105 229 R HA -0.094 4.246 4.340 0.000 0.000 0.239 229 R C 1.252 177.564 176.300 0.020 0.000 1.135 229 R CA 1.721 57.839 56.100 0.030 0.000 0.967 229 R CB -0.162 30.166 30.300 0.046 0.000 0.861 229 R HN 0.543 nan 8.270 nan 0.000 0.442 230 N N -0.851 117.858 118.700 0.014 0.000 2.336 230 N HA 0.046 4.786 4.740 0.000 0.000 0.189 230 N C 0.256 175.752 175.510 -0.024 0.000 1.113 230 N CA 0.964 54.011 53.050 -0.004 0.000 0.858 230 N CB 1.261 39.739 38.487 -0.014 0.000 0.970 230 N HN 0.410 nan 8.380 nan 0.000 0.471 231 G N 1.597 110.383 108.800 -0.023 0.000 2.198 231 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 231 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 231 G C -0.055 174.796 174.900 -0.082 0.000 1.042 231 G CA -0.134 44.941 45.100 -0.042 0.000 0.791 231 G HN 0.294 nan 8.290 nan 0.000 0.502 232 L N 0.013 121.183 121.223 -0.088 0.000 2.525 232 L HA 0.559 4.900 4.340 0.000 0.000 0.278 232 L C 0.609 177.371 176.870 -0.180 0.000 1.218 232 L CA 0.309 55.054 54.840 -0.158 0.000 0.878 232 L CB 0.460 42.426 42.059 -0.154 0.000 1.127 232 L HN 0.240 nan 8.230 nan 0.000 0.492 233 L N 3.713 124.755 121.223 -0.303 0.000 2.334 233 L HA 0.551 4.891 4.340 0.000 0.000 0.273 233 L C 0.587 177.328 176.870 -0.216 0.000 1.013 233 L CA -0.840 53.826 54.840 -0.291 0.000 0.816 233 L CB 1.836 43.612 42.059 -0.472 0.000 1.278 233 L HN 0.762 nan 8.230 nan 0.000 0.431 234 T N -2.313 112.208 114.554 -0.054 0.000 2.770 234 T HA 0.249 4.599 4.350 0.000 0.000 0.281 234 T C 0.343 175.140 174.700 0.161 0.000 0.981 234 T CA -0.417 61.706 62.100 0.038 0.000 0.955 234 T CB 0.891 69.783 68.868 0.039 0.000 1.060 234 T HN 0.600 nan 8.240 nan 0.000 0.531 235 E N -0.792 119.476 120.200 0.113 0.000 2.586 235 E HA -0.174 4.176 4.350 0.000 0.000 0.259 235 E C -0.903 175.732 176.600 0.057 0.000 1.107 235 E CA 0.990 57.437 56.400 0.078 0.000 0.754 235 E CB -2.314 27.414 29.700 0.048 0.000 1.335 235 E HN 0.798 nan 8.360 nan 0.000 0.411 236 H N -0.443 118.596 119.070 -0.051 0.000 2.538 236 H HA 0.466 5.023 4.556 0.001 0.000 0.353 236 H C 0.103 175.396 175.328 -0.059 0.000 1.109 236 H CA -0.862 55.149 56.048 -0.062 0.000 1.192 236 H CB 0.990 30.699 29.762 -0.088 0.000 1.555 236 H HN -0.050 nan 8.280 nan 0.000 0.518 237 N N 2.315 121.019 118.700 0.007 0.000 2.518 237 N HA 0.199 4.940 4.740 0.000 0.000 0.283 237 N C -0.284 175.203 175.510 -0.038 0.000 1.119 237 N CA -0.248 52.790 53.050 -0.020 0.000 0.983 237 N CB 1.266 39.739 38.487 -0.023 0.000 1.139 237 N HN 0.468 nan 8.380 nan 0.000 0.465 238 I N 1.709 122.214 120.570 -0.108 0.000 2.337 238 I HA 0.086 4.256 4.170 0.000 0.000 0.291 238 I C 0.967 177.010 176.117 -0.125 0.000 1.046 238 I CA -0.444 60.774 61.300 -0.137 0.000 1.324 238 I CB 0.415 38.281 38.000 -0.224 0.000 1.409 238 I HN 0.512 nan 8.210 nan 0.000 0.494 239 C N 4.041 123.304 119.300 -0.062 0.000 2.520 239 C HA 0.191 4.652 4.460 0.000 0.000 0.291 239 C C 0.907 175.880 174.990 -0.028 0.000 1.364 239 C CA 0.084 59.083 59.018 -0.031 0.000 1.781 239 C CB -0.613 27.172 27.740 0.077 0.000 2.171 239 C HN 0.702 nan 8.230 nan 0.000 0.516 240 E N -0.413 119.775 120.200 -0.020 0.000 2.367 240 E HA 0.633 4.983 4.350 0.000 0.000 0.273 240 E C -1.480 175.106 176.600 -0.023 0.000 0.903 240 E CA -0.286 56.105 56.400 -0.015 0.000 0.764 240 E CB 2.060 31.763 29.700 0.005 0.000 1.252 240 E HN 0.221 nan 8.360 nan 0.000 0.446 241 I N 2.439 122.999 120.570 -0.017 0.000 2.439 241 I HA 0.240 4.410 4.170 0.000 0.000 0.285 241 I C -0.597 175.520 176.117 -0.000 0.000 1.021 241 I CA -0.770 60.525 61.300 -0.009 0.000 1.091 241 I CB 1.349 39.344 38.000 -0.008 0.000 1.242 241 I HN 0.481 nan 8.210 nan 0.000 0.439 242 N N 4.944 123.645 118.700 0.002 0.000 2.716 242 N HA -0.206 4.534 4.740 0.000 0.000 0.250 242 N C 0.923 176.437 175.510 0.006 0.000 1.033 242 N CA 1.475 54.528 53.050 0.006 0.000 0.727 242 N CB -0.975 37.518 38.487 0.009 0.000 0.950 242 N HN 1.161 nan 8.380 nan 0.000 0.541 243 G N -1.155 107.649 108.800 0.006 0.000 2.162 243 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 243 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 243 G C -0.147 174.758 174.900 0.009 0.000 0.976 243 G CA 0.575 45.680 45.100 0.009 0.000 0.655 243 G HN 0.683 nan 8.290 nan 0.000 0.533 244 Q N 0.356 120.158 119.800 0.005 0.000 2.340 244 Q HA 0.442 4.782 4.340 0.000 0.000 0.259 244 Q C 0.330 176.329 176.000 -0.001 0.000 0.964 244 Q CA -0.846 54.959 55.803 0.003 0.000 0.900 244 Q CB 0.435 29.174 28.738 0.002 0.000 1.228 244 Q HN 0.303 nan 8.270 nan 0.000 0.449 245 N N 2.598 121.299 118.700 0.003 0.000 2.411 245 N HA -0.067 4.673 4.740 0.000 0.000 0.261 245 N C 0.040 175.539 175.510 -0.019 0.000 1.248 245 N CA 0.377 53.426 53.050 -0.002 0.000 0.885 245 N CB 1.025 39.518 38.487 0.011 0.000 1.062 245 N HN 0.452 nan 8.380 nan 0.000 0.471 246 V N 1.750 121.639 119.914 -0.042 0.000 3.253 246 V HA 0.393 4.513 4.120 0.000 0.000 0.320 246 V C 0.550 176.590 176.094 -0.091 0.000 1.442 246 V CA -0.546 61.719 62.300 -0.058 0.000 1.097 246 V CB -0.301 31.480 31.823 -0.071 0.000 1.008 246 V HN 0.433 nan 8.190 nan 0.000 0.463 247 I N 2.882 123.384 120.570 -0.113 0.000 2.556 247 I HA 0.441 4.612 4.170 0.000 0.000 0.284 247 I C 1.630 177.676 176.117 -0.117 0.000 1.114 247 I CA 1.783 62.967 61.300 -0.193 0.000 1.418 247 I CB 0.215 38.054 38.000 -0.268 0.000 1.394 247 I HN 0.575 nan 8.210 nan 0.000 0.552 248 G N 5.526 114.255 108.800 -0.118 0.000 2.184 248 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 248 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 248 G C 0.256 175.139 174.900 -0.028 0.000 0.975 248 G CA -0.203 44.863 45.100 -0.058 0.000 0.642 248 G HN 0.483 nan 8.290 nan 0.000 0.536 249 L N 0.054 121.260 121.223 -0.029 0.000 2.439 249 L HA 0.407 4.747 4.340 0.000 0.000 0.261 249 L C 1.241 178.122 176.870 0.018 0.000 1.153 249 L CA -0.698 54.140 54.840 -0.003 0.000 0.808 249 L CB 0.683 42.740 42.059 -0.003 0.000 1.126 249 L HN 0.011 nan 8.230 nan 0.000 0.460 250 K N 0.790 121.209 120.400 0.032 0.000 2.319 250 K HA -0.029 4.292 4.320 0.000 0.000 0.265 250 K C 0.345 177.004 176.600 0.099 0.000 1.000 250 K CA -0.461 55.858 56.287 0.052 0.000 0.943 250 K CB 0.716 33.239 32.500 0.039 0.000 0.950 250 K HN 0.496 nan 8.250 nan 0.000 0.485 251 D N 0.565 121.050 120.400 0.141 0.000 2.123 251 D HA -0.168 4.472 4.640 0.000 0.000 0.196 251 D C 1.883 178.317 176.300 0.223 0.000 0.992 251 D CA 1.778 55.947 54.000 0.280 0.000 0.833 251 D CB -0.167 40.733 40.800 0.167 0.000 0.954 251 D HN 0.588 nan 8.370 nan 0.000 0.455 252 S N 0.258 116.021 115.700 0.104 0.000 2.382 252 S HA -0.218 4.252 4.470 0.000 0.000 0.228 252 S C 1.887 176.538 174.600 0.085 0.000 1.027 252 S CA 0.956 59.201 58.200 0.074 0.000 0.991 252 S CB -0.453 62.768 63.200 0.035 0.000 0.823 252 S HN 0.320 nan 8.310 nan 0.000 0.469 253 Q N 0.680 120.526 119.800 0.077 0.000 2.119 253 Q HA 0.093 4.433 4.340 0.000 0.000 0.201 253 Q C 2.280 178.319 176.000 0.065 0.000 0.972 253 Q CA 1.473 57.310 55.803 0.057 0.000 0.847 253 Q CB -0.419 28.342 28.738 0.038 0.000 0.903 253 Q HN 0.624 nan 8.270 nan 0.000 0.433 254 I N 0.662 121.289 120.570 0.095 0.000 2.179 254 I HA -0.260 3.910 4.170 0.000 0.000 0.242 254 I C 2.438 178.619 176.117 0.106 0.000 1.088 254 I CA 0.981 62.315 61.300 0.057 0.000 1.357 254 I CB -0.455 37.531 38.000 -0.024 0.000 1.051 254 I HN 0.149 nan 8.210 nan 0.000 0.409 255 A N 0.452 123.413 122.820 0.235 0.000 1.933 255 A HA -0.242 4.078 4.320 0.000 0.000 0.218 255 A C 1.899 179.541 177.584 0.096 0.000 1.175 255 A CA 2.101 54.257 52.037 0.198 0.000 0.628 255 A CB -0.576 18.535 19.000 0.185 0.000 0.814 255 A HN 0.338 nan 8.150 nan 0.000 0.444 256 D N -0.098 120.347 120.400 0.075 0.000 2.117 256 D HA -0.090 4.551 4.640 0.000 0.000 0.198 256 D C 1.786 178.108 176.300 0.036 0.000 0.982 256 D CA 1.035 55.063 54.000 0.046 0.000 0.828 256 D CB -0.278 40.544 40.800 0.038 0.000 0.967 256 D HN 0.513 nan 8.370 nan 0.000 0.464 257 I N 0.228 120.819 120.570 0.034 0.000 2.252 257 I HA -0.217 3.953 4.170 0.000 0.000 0.245 257 I C 2.300 178.432 176.117 0.024 0.000 1.102 257 I CA 0.571 61.885 61.300 0.023 0.000 1.385 257 I CB -0.065 37.943 38.000 0.013 0.000 1.064 257 I HN -0.004 nan 8.210 nan 0.000 0.414 258 L N 0.351 121.594 121.223 0.033 0.000 2.042 258 L HA -0.237 4.103 4.340 0.000 0.000 0.210 258 L C 2.791 179.679 176.870 0.030 0.000 1.076 258 L CA 1.811 56.672 54.840 0.035 0.000 0.749 258 L CB -0.576 41.510 42.059 0.044 0.000 0.893 258 L HN 0.384 nan 8.230 nan 0.000 0.432 259 S N -1.498 114.221 115.700 0.030 0.000 2.442 259 S HA -0.141 4.329 4.470 0.000 0.000 0.236 259 S C 1.587 176.194 174.600 0.013 0.000 1.007 259 S CA 1.361 59.573 58.200 0.020 0.000 0.965 259 S CB -0.575 62.638 63.200 0.021 0.000 0.773 259 S HN 0.563 nan 8.310 nan 0.000 0.504 260 T N -1.569 112.995 114.554 0.016 0.000 3.129 260 T HA 0.439 4.789 4.350 0.000 0.000 0.267 260 T C 0.511 175.219 174.700 0.014 0.000 1.018 260 T CA -0.410 61.697 62.100 0.012 0.000 0.903 260 T CB 0.236 69.112 68.868 0.012 0.000 1.067 260 T HN 0.210 nan 8.240 nan 0.000 0.549 261 S N 0.688 116.398 115.700 0.017 0.000 2.632 261 S HA 0.699 5.169 4.470 0.000 0.000 0.267 261 S C 1.244 175.857 174.600 0.021 0.000 1.193 261 S CA -0.418 57.794 58.200 0.019 0.000 1.003 261 S CB 0.372 63.584 63.200 0.022 0.000 1.073 261 S HN 0.623 nan 8.310 nan 0.000 0.553 262 G N 0.305 109.121 108.800 0.026 0.000 2.582 262 G HA2 0.297 4.257 3.960 0.000 0.000 0.232 262 G HA3 0.297 4.257 3.960 0.000 0.000 0.232 262 G C 1.162 176.085 174.900 0.038 0.000 1.458 262 G CA 0.310 45.428 45.100 0.030 0.000 1.062 262 G HN 0.710 nan 8.290 nan 0.000 0.566 263 T N -2.582 112.002 114.554 0.050 0.000 2.951 263 T HA 0.016 4.367 4.350 0.000 0.000 0.268 263 T C 0.780 175.561 174.700 0.134 0.000 1.073 263 T CA 0.654 62.799 62.100 0.074 0.000 1.134 263 T CB -0.155 68.753 68.868 0.066 0.000 0.884 263 T HN 0.165 nan 8.240 nan 0.000 0.479 264 V N 2.436 122.429 119.914 0.132 0.000 2.350 264 V HA 0.525 4.645 4.120 0.000 0.000 0.276 264 V C -0.373 175.740 176.094 0.032 0.000 1.028 264 V CA -0.909 61.471 62.300 0.135 0.000 0.860 264 V CB 1.298 33.218 31.823 0.163 0.000 0.990 264 V HN 0.231 nan 8.190 nan 0.000 0.453 265 V N 4.157 124.058 119.914 -0.022 0.000 2.378 265 V HA 0.408 4.529 4.120 0.000 0.000 0.288 265 V C 0.236 176.308 176.094 -0.037 0.000 1.016 265 V CA -0.255 62.041 62.300 -0.007 0.000 0.840 265 V CB 2.050 33.888 31.823 0.024 0.000 0.994 265 V HN 0.899 nan 8.190 nan 0.000 0.431 266 T N 6.876 121.416 114.554 -0.022 0.000 2.749 266 T HA 0.638 4.988 4.350 0.000 0.000 0.287 266 T C -0.176 174.513 174.700 -0.018 0.000 0.970 266 T CA -0.086 61.997 62.100 -0.029 0.000 0.980 266 T CB 0.687 69.543 68.868 -0.020 0.000 0.924 266 T HN 0.650 nan 8.240 nan 0.000 0.456 267 I N 0.446 120.998 120.570 -0.030 0.000 2.441 267 I HA 0.694 4.864 4.170 0.000 0.000 0.295 267 I C -0.353 175.740 176.117 -0.039 0.000 0.994 267 I CA -0.634 60.643 61.300 -0.038 0.000 1.144 267 I CB 2.005 39.969 38.000 -0.060 0.000 1.314 267 I HN 0.306 nan 8.210 nan 0.000 0.445 268 T N 7.693 122.233 114.554 -0.024 0.000 2.767 268 T HA 0.667 5.017 4.350 0.000 0.000 0.284 268 T C -0.047 174.655 174.700 0.004 0.000 0.973 268 T CA -0.363 61.738 62.100 0.001 0.000 0.996 268 T CB 0.946 69.827 68.868 0.022 0.000 0.927 268 T HN 0.631 nan 8.240 nan 0.000 0.456 269 I N 0.133 120.722 120.570 0.033 0.000 3.042 269 I HA 0.829 4.999 4.170 0.000 0.000 0.310 269 I C -1.195 175.014 176.117 0.153 0.000 1.117 269 I CA -1.659 59.685 61.300 0.072 0.000 1.003 269 I CB 2.381 40.411 38.000 0.051 0.000 1.228 269 I HN 0.530 nan 8.210 nan 0.000 0.443 270 M N 2.159 121.852 119.600 0.156 0.000 2.465 270 M HA 0.514 4.994 4.480 0.000 0.000 0.284 270 M C -2.912 173.238 176.300 -0.250 0.000 1.212 270 M CA -1.695 53.647 55.300 0.070 0.000 0.910 270 M CB 2.077 34.732 32.600 0.093 0.000 1.725 270 M HN 0.263 nan 8.290 nan 0.000 0.477 271 P HA 0.228 nan 4.420 nan 0.000 0.269 271 P C -0.836 176.175 177.300 -0.481 0.000 1.209 271 P CA -0.013 62.536 63.100 -0.919 0.000 0.776 271 P CB 0.466 31.745 31.700 -0.701 0.000 0.876 272 A N 0.000 122.601 122.820 -0.365 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 51.924 52.037 -0.189 0.000 0.836 272 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486