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 2o1c_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDKVYKRPVS ILVVIYAQDT KRVLMLQRRD DPDFWQSVTG SVEEGETAPQ DATA SEQUENCE AAMREVKEEV TIDVVAEQLT LIDCQRTVEF EIFSHLRHRY APGVTRNTES DATA SEQUENCE WFCLALPHER QIVFTEHLAY KWLDAPAAAA LTKSWSNRQA IEQFVIN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.559 176.600 -0.069 0.000 0.988 2 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 2 K CB 0.000 32.461 32.500 -0.064 0.000 1.064 3 D N 2.009 122.358 120.400 -0.085 0.000 2.400 3 D HA 0.026 4.665 4.640 -0.001 0.000 0.238 3 D C -0.135 176.086 176.300 -0.131 0.000 1.157 3 D CA 0.395 54.334 54.000 -0.101 0.000 0.889 3 D CB 0.487 41.214 40.800 -0.122 0.000 1.199 3 D HN 0.167 nan 8.370 nan 0.000 0.436 4 K N 0.577 120.905 120.400 -0.120 0.000 2.511 4 K HA 0.056 4.375 4.320 -0.001 0.000 0.280 4 K C 0.192 176.668 176.600 -0.208 0.000 1.008 4 K CA -0.245 55.962 56.287 -0.133 0.000 1.050 4 K CB 0.353 32.787 32.500 -0.109 0.000 0.889 4 K HN 0.275 nan 8.250 nan 0.000 0.484 5 V N 1.812 121.612 119.914 -0.189 0.000 3.139 5 V HA -0.008 4.112 4.120 -0.001 0.000 0.307 5 V C 0.044 176.005 176.094 -0.221 0.000 1.095 5 V CA -0.544 61.616 62.300 -0.234 0.000 1.160 5 V CB -0.092 31.653 31.823 -0.130 0.000 1.003 5 V HN 0.401 nan 8.190 nan 0.000 0.489 6 Y N 1.718 121.956 120.300 -0.104 0.000 2.578 6 Y HA 0.238 4.788 4.550 -0.001 0.000 0.339 6 Y C 1.204 176.970 175.900 -0.223 0.000 1.231 6 Y CA -0.089 57.915 58.100 -0.161 0.000 1.461 6 Y CB 0.107 38.510 38.460 -0.095 0.000 1.323 6 Y HN 0.642 nan 8.280 nan 0.000 0.590 7 K N 3.632 123.887 120.400 -0.241 0.000 2.355 7 K HA 0.166 4.485 4.320 -0.001 0.000 0.270 7 K C -0.079 176.413 176.600 -0.182 0.000 1.003 7 K CA -0.373 55.683 56.287 -0.385 0.000 0.957 7 K CB 0.458 32.415 32.500 -0.905 0.000 0.939 7 K HN 0.529 nan 8.250 nan 0.000 0.482 8 R N 2.759 123.241 120.500 -0.029 0.000 2.349 8 R HA 0.130 4.469 4.340 -0.001 0.000 0.299 8 R C -1.923 174.493 176.300 0.194 0.000 1.027 8 R CA -1.772 54.377 56.100 0.081 0.000 0.958 8 R CB 0.719 31.041 30.300 0.038 0.000 1.047 8 R HN 0.425 nan 8.270 nan 0.000 0.468 9 P HA 0.053 nan 4.420 nan 0.000 0.259 9 P C -0.457 176.827 177.300 -0.027 0.000 1.480 9 P CA 0.215 63.356 63.100 0.068 0.000 0.842 9 P CB 0.264 31.944 31.700 -0.033 0.000 1.513 10 V N 0.297 120.218 119.914 0.012 0.000 2.483 10 V HA 0.425 4.544 4.120 -0.001 0.000 0.297 10 V C 0.278 176.386 176.094 0.022 0.000 1.027 10 V CA -0.300 61.996 62.300 -0.008 0.000 0.855 10 V CB 1.860 33.684 31.823 0.000 0.000 0.995 10 V HN 0.248 nan 8.190 nan 0.000 0.424 11 S N 5.061 120.776 115.700 0.026 0.000 2.697 11 S HA 0.937 5.406 4.470 -0.001 0.000 0.289 11 S C -0.921 173.749 174.600 0.117 0.000 1.149 11 S CA -0.835 57.404 58.200 0.066 0.000 0.850 11 S CB 2.338 65.584 63.200 0.076 0.000 1.151 11 S HN 0.811 nan 8.310 nan 0.000 0.491 12 I N -1.176 119.476 120.570 0.137 0.000 2.846 12 I HA 0.910 5.079 4.170 -0.001 0.000 0.307 12 I C -1.271 174.971 176.117 0.208 0.000 1.053 12 I CA -1.224 60.210 61.300 0.223 0.000 1.050 12 I CB 1.605 39.701 38.000 0.161 0.000 1.239 12 I HN 0.725 nan 8.210 nan 0.000 0.439 13 L N 4.421 125.819 121.223 0.291 0.000 2.409 13 L HA 0.809 5.148 4.340 -0.001 0.000 0.272 13 L C -1.500 175.480 176.870 0.182 0.000 0.980 13 L CA -0.451 54.490 54.840 0.168 0.000 0.826 13 L CB 2.022 44.138 42.059 0.095 0.000 1.268 13 L HN 0.528 nan 8.230 nan 0.000 0.407 14 V N 5.798 125.760 119.914 0.081 0.000 2.350 14 V HA 0.365 4.484 4.120 -0.001 0.000 0.285 14 V C -0.224 175.889 176.094 0.031 0.000 1.014 14 V CA -0.750 61.600 62.300 0.083 0.000 0.831 14 V CB 1.557 33.397 31.823 0.027 0.000 1.000 14 V HN 0.518 nan 8.190 nan 0.000 0.433 15 V N 6.929 126.867 119.914 0.040 0.000 2.370 15 V HA 0.276 4.396 4.120 -0.001 0.000 0.257 15 V C 0.290 176.478 176.094 0.158 0.000 1.064 15 V CA 0.116 62.451 62.300 0.059 0.000 0.975 15 V CB 0.361 32.207 31.823 0.038 0.000 1.067 15 V HN 0.640 nan 8.190 nan 0.000 0.485 16 I N 7.327 127.960 120.570 0.104 0.000 2.342 16 I HA 0.443 4.612 4.170 -0.001 0.000 0.291 16 I C -0.118 176.157 176.117 0.263 0.000 1.010 16 I CA -0.270 61.097 61.300 0.111 0.000 1.308 16 I CB 0.559 38.565 38.000 0.011 0.000 1.400 16 I HN 0.718 nan 8.210 nan 0.000 0.488 17 Y N 4.697 125.111 120.300 0.189 0.000 2.644 17 Y HA 0.856 5.405 4.550 -0.001 0.000 0.338 17 Y C -0.857 175.208 175.900 0.276 0.000 1.119 17 Y CA -1.659 56.620 58.100 0.297 0.000 1.060 17 Y CB 1.111 39.680 38.460 0.182 0.000 1.294 17 Y HN 0.466 nan 8.280 nan 0.000 0.472 18 A N 1.726 124.737 122.820 0.319 0.000 2.260 18 A HA 0.393 4.712 4.320 -0.001 0.000 0.308 18 A C 0.764 178.411 177.584 0.104 0.000 1.254 18 A CA -0.529 51.514 52.037 0.010 0.000 0.874 18 A CB 1.233 20.105 19.000 -0.213 0.000 1.153 18 A HN 0.887 nan 8.150 nan 0.000 0.527 19 Q N 2.143 121.917 119.800 -0.044 0.000 2.135 19 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 19 Q C 1.306 177.331 176.000 0.042 0.000 0.981 19 Q CA 2.862 58.696 55.803 0.051 0.000 0.856 19 Q CB -0.073 28.632 28.738 -0.055 0.000 0.902 19 Q HN 0.892 nan 8.270 nan 0.000 0.425 20 D N -1.389 118.992 120.400 -0.032 0.000 2.103 20 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 20 D C 1.723 178.039 176.300 0.026 0.000 0.978 20 D CA 2.184 56.184 54.000 -0.001 0.000 0.829 20 D CB -1.116 39.701 40.800 0.028 0.000 0.981 20 D HN 0.397 nan 8.370 nan 0.000 0.464 21 T N -3.388 111.176 114.554 0.015 0.000 3.057 21 T HA 0.102 4.452 4.350 -0.001 0.000 0.254 21 T C 0.840 175.577 174.700 0.062 0.000 1.094 21 T CA 0.076 62.189 62.100 0.021 0.000 1.088 21 T CB -0.062 68.793 68.868 -0.021 0.000 0.934 21 T HN -0.004 nan 8.240 nan 0.000 0.497 22 K N 0.653 121.123 120.400 0.117 0.000 3.209 22 K HA -0.141 4.178 4.320 -0.001 0.000 0.289 22 K C -0.086 176.614 176.600 0.165 0.000 1.191 22 K CA 0.554 56.934 56.287 0.156 0.000 0.851 22 K CB -1.881 30.658 32.500 0.065 0.000 1.242 22 K HN 0.601 nan 8.250 nan 0.000 0.480 23 R N 0.266 120.888 120.500 0.203 0.000 2.531 23 R HA 0.421 4.760 4.340 -0.001 0.000 0.273 23 R C 0.349 176.937 176.300 0.480 0.000 1.070 23 R CA -0.551 55.720 56.100 0.286 0.000 1.112 23 R CB 0.989 31.465 30.300 0.294 0.000 1.049 23 R HN -0.138 nan 8.270 nan 0.000 0.508 24 V N 3.642 123.787 119.914 0.384 0.000 2.483 24 V HA 0.212 4.331 4.120 -0.001 0.000 0.295 24 V C 0.281 176.453 176.094 0.130 0.000 1.035 24 V CA -0.772 61.705 62.300 0.295 0.000 0.896 24 V CB 1.720 33.626 31.823 0.139 0.000 0.986 24 V HN 0.570 nan 8.190 nan 0.000 0.447 25 L N 6.132 127.268 121.223 -0.145 0.000 2.385 25 L HA 0.346 4.685 4.340 -0.001 0.000 0.281 25 L C -0.609 176.097 176.870 -0.274 0.000 1.106 25 L CA 0.048 54.515 54.840 -0.623 0.000 0.856 25 L CB 0.586 42.145 42.059 -0.833 0.000 1.186 25 L HN 0.569 nan 8.230 nan 0.000 0.453 26 M N 6.562 126.061 119.600 -0.168 0.000 2.364 26 M HA 0.474 4.953 4.480 -0.001 0.000 0.334 26 M C -0.701 175.669 176.300 0.116 0.000 1.107 26 M CA -0.502 54.811 55.300 0.022 0.000 0.988 26 M CB 1.745 34.409 32.600 0.106 0.000 1.673 26 M HN 0.393 nan 8.290 nan 0.000 0.441 27 L N 1.893 123.106 121.223 -0.016 0.000 2.385 27 L HA 0.471 4.811 4.340 -0.001 0.000 0.273 27 L C 0.014 176.614 176.870 -0.450 0.000 0.990 27 L CA -0.550 54.074 54.840 -0.360 0.000 0.821 27 L CB 2.163 43.662 42.059 -0.934 0.000 1.279 27 L HN 0.643 nan 8.230 nan 0.000 0.412 28 Q N 3.863 123.157 119.800 -0.844 0.000 2.314 28 Q HA 0.295 4.634 4.340 -0.001 0.000 0.257 28 Q C -0.467 175.300 176.000 -0.389 0.000 0.975 28 Q CA -0.550 54.532 55.803 -1.202 0.000 0.933 28 Q CB 0.827 28.458 28.738 -1.845 0.000 1.195 28 Q HN 0.508 nan 8.270 nan 0.000 0.426 29 R N 1.930 122.274 120.500 -0.261 0.000 2.694 29 R HA 0.019 4.358 4.340 -0.001 0.000 0.268 29 R C 1.253 177.442 176.300 -0.185 0.000 1.061 29 R CA 0.239 56.218 56.100 -0.201 0.000 1.133 29 R CB 0.567 30.722 30.300 -0.240 0.000 1.020 29 R HN 0.715 nan 8.270 nan 0.000 0.475 30 R N 0.577 120.965 120.500 -0.187 0.000 2.254 30 R HA -0.039 4.301 4.340 -0.001 0.000 0.195 30 R C 0.428 176.705 176.300 -0.039 0.000 0.957 30 R CA 1.032 57.070 56.100 -0.103 0.000 1.024 30 R CB 0.104 30.343 30.300 -0.102 0.000 0.952 30 R HN 0.634 nan 8.270 nan 0.000 0.484 31 D N 0.257 120.645 120.400 -0.020 0.000 2.201 31 D HA -0.116 4.523 4.640 -0.001 0.000 0.209 31 D C 0.038 176.420 176.300 0.137 0.000 0.961 31 D CA 0.632 54.674 54.000 0.069 0.000 0.861 31 D CB -0.177 40.685 40.800 0.104 0.000 0.997 31 D HN 0.158 nan 8.370 nan 0.000 0.486 32 D N -0.112 120.385 120.400 0.162 0.000 2.408 32 D HA 0.252 4.891 4.640 -0.001 0.000 0.261 32 D C -2.152 174.241 176.300 0.155 0.000 1.190 32 D CA -2.366 51.782 54.000 0.248 0.000 0.910 32 D CB 1.793 42.898 40.800 0.507 0.000 1.097 32 D HN -0.206 nan 8.370 nan 0.000 0.522 33 P HA -0.029 nan 4.420 nan 0.000 0.226 33 P C 0.475 177.804 177.300 0.048 0.000 1.146 33 P CA 0.654 63.749 63.100 -0.008 0.000 0.773 33 P CB 0.414 32.120 31.700 0.009 0.000 0.772 34 D N -2.041 118.452 120.400 0.154 0.000 2.355 34 D HA -0.011 4.629 4.640 -0.001 0.000 0.218 34 D C 0.049 176.578 176.300 0.382 0.000 1.004 34 D CA 0.411 54.557 54.000 0.244 0.000 0.880 34 D CB -0.114 40.777 40.800 0.152 0.000 0.911 34 D HN 0.130 nan 8.370 nan 0.000 0.528 35 F N 1.480 121.508 119.950 0.130 0.000 2.313 35 F HA 0.277 4.804 4.527 -0.001 0.000 0.369 35 F C -0.988 174.855 175.800 0.072 0.000 1.109 35 F CA -1.719 56.390 58.000 0.181 0.000 1.132 35 F CB -0.227 38.900 39.000 0.211 0.000 1.291 35 F HN -0.236 nan 8.300 nan 0.000 0.496 36 W N 5.616 127.176 121.300 0.434 0.000 2.438 36 W HA 0.611 5.270 4.660 -0.001 0.000 0.324 36 W C -0.585 176.062 176.519 0.213 0.000 1.119 36 W CA -0.268 57.194 57.345 0.196 0.000 1.221 36 W CB 1.158 30.669 29.460 0.086 0.000 1.253 36 W HN 0.525 nan 8.180 nan 0.000 0.555 37 Q N 0.297 120.229 119.800 0.220 0.000 2.575 37 Q HA 0.635 4.974 4.340 -0.001 0.000 0.290 37 Q C -0.742 175.236 176.000 -0.036 0.000 0.963 37 Q CA -1.063 54.798 55.803 0.097 0.000 0.783 37 Q CB 1.449 30.157 28.738 -0.050 0.000 1.467 37 Q HN 0.249 nan 8.270 nan 0.000 0.402 38 S N -0.020 115.654 115.700 -0.043 0.000 2.633 38 S HA 0.284 4.753 4.470 -0.001 0.000 0.257 38 S C 0.089 174.629 174.600 -0.101 0.000 1.265 38 S CA -0.631 57.518 58.200 -0.084 0.000 0.980 38 S CB 0.554 63.717 63.200 -0.062 0.000 1.017 38 S HN 0.410 nan 8.310 nan 0.000 0.577 39 V N 2.180 122.044 119.914 -0.084 0.000 2.521 39 V HA 0.353 4.472 4.120 -0.001 0.000 0.286 39 V C 0.680 176.767 176.094 -0.012 0.000 1.034 39 V CA 0.085 62.355 62.300 -0.050 0.000 1.045 39 V CB 0.206 32.001 31.823 -0.046 0.000 0.974 39 V HN 1.046 nan 8.190 nan 0.000 0.480 40 T N 1.834 116.391 114.554 0.005 0.000 2.901 40 T HA 0.936 5.285 4.350 -0.001 0.000 0.293 40 T C -0.244 174.464 174.700 0.014 0.000 1.084 40 T CA -0.244 61.869 62.100 0.021 0.000 1.008 40 T CB 2.272 71.152 68.868 0.020 0.000 1.170 40 T HN 1.196 nan 8.240 nan 0.000 0.509 41 G N 0.050 108.867 108.800 0.027 0.000 2.368 41 G HA2 0.498 4.458 3.960 -0.001 0.000 0.293 41 G HA3 0.498 4.458 3.960 -0.001 0.000 0.293 41 G C -1.119 173.794 174.900 0.021 0.000 1.467 41 G CA -0.915 44.189 45.100 0.007 0.000 0.804 41 G HN 0.804 nan 8.290 nan 0.000 0.535 42 S N -0.905 114.796 115.700 0.003 0.000 2.564 42 S HA 0.380 4.850 4.470 -0.001 0.000 0.278 42 S C 0.583 175.184 174.600 0.002 0.000 1.333 42 S CA -0.388 57.818 58.200 0.011 0.000 1.048 42 S CB 1.357 64.549 63.200 -0.013 0.000 0.900 42 S HN 0.687 nan 8.310 nan 0.000 0.505 43 V N 4.736 124.658 119.914 0.014 0.000 2.405 43 V HA 0.153 4.272 4.120 -0.001 0.000 0.264 43 V C 0.601 176.695 176.094 0.001 0.000 1.048 43 V CA -0.294 62.010 62.300 0.006 0.000 0.966 43 V CB 0.171 32.007 31.823 0.021 0.000 1.015 43 V HN 0.725 nan 8.190 nan 0.000 0.477 44 E N 2.797 122.991 120.200 -0.010 0.000 2.349 44 E HA 0.203 4.552 4.350 -0.001 0.000 0.262 44 E C 0.073 176.669 176.600 -0.007 0.000 1.088 44 E CA -0.628 55.765 56.400 -0.011 0.000 0.899 44 E CB 1.069 30.757 29.700 -0.020 0.000 1.044 44 E HN 0.710 nan 8.360 nan 0.000 0.420 45 E N -0.201 119.996 120.200 -0.005 0.000 2.608 45 E HA 0.066 4.415 4.350 -0.001 0.000 0.259 45 E C 0.828 177.424 176.600 -0.007 0.000 0.951 45 E CA 1.474 57.872 56.400 -0.003 0.000 0.945 45 E CB -0.126 29.572 29.700 -0.002 0.000 0.916 45 E HN 0.686 nan 8.360 nan 0.000 0.477 46 G N 3.176 111.973 108.800 -0.005 0.000 2.195 46 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.246 46 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.246 46 G C -0.003 174.892 174.900 -0.008 0.000 0.984 46 G CA 0.402 45.498 45.100 -0.006 0.000 0.633 46 G HN 0.691 nan 8.290 nan 0.000 0.525 47 E N 0.402 120.597 120.200 -0.009 0.000 2.281 47 E HA 0.709 5.058 4.350 -0.001 0.000 0.262 47 E C 0.229 176.827 176.600 -0.004 0.000 0.933 47 E CA -0.213 56.180 56.400 -0.011 0.000 0.809 47 E CB 1.541 31.228 29.700 -0.021 0.000 1.242 47 E HN 0.413 nan 8.360 nan 0.000 0.418 48 T N -1.918 112.634 114.554 -0.003 0.000 2.912 48 T HA 0.516 4.865 4.350 -0.001 0.000 0.280 48 T C 1.159 175.867 174.700 0.013 0.000 0.989 48 T CA -0.201 61.907 62.100 0.014 0.000 0.995 48 T CB 1.465 70.345 68.868 0.021 0.000 1.077 48 T HN 0.613 nan 8.240 nan 0.000 0.531 49 A N 1.000 123.856 122.820 0.060 0.000 1.877 49 A HA 0.109 4.428 4.320 -0.001 0.000 0.216 49 A C -0.212 177.337 177.584 -0.057 0.000 1.186 49 A CA 1.215 53.307 52.037 0.093 0.000 0.620 49 A CB -2.015 17.141 19.000 0.259 0.000 0.822 49 A HN 0.734 nan 8.150 nan 0.000 0.443 50 P HA -0.166 nan 4.420 nan 0.000 0.216 50 P C 1.440 178.594 177.300 -0.244 0.000 1.150 50 P CA 1.453 64.411 63.100 -0.237 0.000 0.837 50 P CB -0.120 31.594 31.700 0.024 0.000 0.786 51 Q N -0.723 119.006 119.800 -0.119 0.000 2.084 51 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 51 Q C 2.248 178.179 176.000 -0.116 0.000 0.978 51 Q CA 1.644 57.389 55.803 -0.097 0.000 0.844 51 Q CB -0.719 27.988 28.738 -0.052 0.000 0.898 51 Q HN 0.173 nan 8.270 nan 0.000 0.426 52 A N 1.125 123.875 122.820 -0.116 0.000 1.902 52 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 52 A C 2.317 179.807 177.584 -0.156 0.000 1.181 52 A CA 1.574 53.549 52.037 -0.105 0.000 0.623 52 A CB -0.868 18.093 19.000 -0.064 0.000 0.818 52 A HN 0.403 nan 8.150 nan 0.000 0.443 53 A N -0.517 122.129 122.820 -0.291 0.000 1.908 53 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 53 A C 2.291 179.729 177.584 -0.242 0.000 1.181 53 A CA 1.982 53.797 52.037 -0.370 0.000 0.627 53 A CB -0.553 17.923 19.000 -0.873 0.000 0.818 53 A HN 0.547 nan 8.150 nan 0.000 0.445 54 M N -1.664 117.806 119.600 -0.218 0.000 2.132 54 M HA -0.114 4.365 4.480 -0.001 0.000 0.263 54 M C 2.446 178.689 176.300 -0.096 0.000 1.065 54 M CA 1.810 57.028 55.300 -0.137 0.000 1.122 54 M CB -0.333 32.199 32.600 -0.113 0.000 1.365 54 M HN 0.524 nan 8.290 nan 0.000 0.411 55 R N 0.607 121.053 120.500 -0.090 0.000 2.083 55 R HA -0.164 4.176 4.340 -0.001 0.000 0.237 55 R C 1.961 178.226 176.300 -0.058 0.000 1.137 55 R CA 1.554 57.615 56.100 -0.065 0.000 0.951 55 R CB -0.082 30.182 30.300 -0.060 0.000 0.851 55 R HN 0.282 nan 8.270 nan 0.000 0.434 56 E N 0.145 120.306 120.200 -0.065 0.000 2.110 56 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 56 E C 2.103 178.679 176.600 -0.040 0.000 0.988 56 E CA 1.209 57.580 56.400 -0.047 0.000 0.804 56 E CB -0.149 29.523 29.700 -0.045 0.000 0.745 56 E HN 0.229 nan 8.360 nan 0.000 0.458 57 V N 1.674 121.554 119.914 -0.057 0.000 2.343 57 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 57 V C 2.545 178.616 176.094 -0.038 0.000 1.051 57 V CA 1.963 64.234 62.300 -0.049 0.000 1.036 57 V CB -0.440 31.347 31.823 -0.060 0.000 0.654 57 V HN 0.216 nan 8.190 nan 0.000 0.451 58 K N -0.106 120.269 120.400 -0.040 0.000 2.025 58 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 58 K C 2.171 178.755 176.600 -0.026 0.000 1.049 58 K CA 1.812 58.080 56.287 -0.033 0.000 0.933 58 K CB -0.103 32.375 32.500 -0.036 0.000 0.714 58 K HN 0.555 nan 8.250 nan 0.000 0.438 59 E N 0.062 120.246 120.200 -0.026 0.000 2.072 59 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 59 E C 1.912 178.511 176.600 -0.001 0.000 0.985 59 E CA 1.217 57.605 56.400 -0.020 0.000 0.801 59 E CB 0.159 29.843 29.700 -0.026 0.000 0.750 59 E HN 0.393 nan 8.360 nan 0.000 0.452 60 E N -0.045 120.163 120.200 0.013 0.000 2.140 60 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 60 E C 1.697 178.336 176.600 0.065 0.000 0.973 60 E CA 1.209 57.647 56.400 0.064 0.000 0.829 60 E CB 0.655 30.411 29.700 0.094 0.000 0.781 60 E HN 0.195 nan 8.360 nan 0.000 0.466 61 V N -2.868 117.052 119.914 0.010 0.000 3.252 61 V HA 0.204 4.323 4.120 -0.001 0.000 0.320 61 V C 0.146 176.226 176.094 -0.023 0.000 1.459 61 V CA -0.121 62.172 62.300 -0.012 0.000 1.095 61 V CB 0.141 31.923 31.823 -0.068 0.000 0.997 61 V HN 0.083 nan 8.190 nan 0.000 0.469 62 T N 1.251 115.794 114.554 -0.019 0.000 3.946 62 T HA -0.208 4.141 4.350 -0.001 0.000 0.356 62 T C -0.022 174.666 174.700 -0.020 0.000 0.758 62 T CA 1.519 63.605 62.100 -0.023 0.000 1.911 62 T CB -2.190 66.660 68.868 -0.029 0.000 1.835 62 T HN 0.693 nan 8.240 nan 0.000 0.807 63 I N 1.134 121.691 120.570 -0.021 0.000 2.362 63 I HA 0.325 4.495 4.170 -0.001 0.000 0.289 63 I C 0.020 176.123 176.117 -0.023 0.000 0.994 63 I CA -0.677 60.613 61.300 -0.016 0.000 1.158 63 I CB 1.467 39.460 38.000 -0.012 0.000 1.315 63 I HN 0.044 nan 8.210 nan 0.000 0.451 64 D N 6.374 126.762 120.400 -0.020 0.000 2.443 64 D HA 0.173 4.813 4.640 -0.001 0.000 0.221 64 D C 0.870 177.157 176.300 -0.023 0.000 1.097 64 D CA -0.220 53.766 54.000 -0.023 0.000 0.865 64 D CB 1.723 42.511 40.800 -0.020 0.000 1.034 64 D HN 0.236 nan 8.370 nan 0.000 0.511 65 V N 3.753 123.649 119.914 -0.029 0.000 2.295 65 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 65 V C 2.467 178.548 176.094 -0.022 0.000 1.049 65 V CA 1.152 63.435 62.300 -0.028 0.000 1.024 65 V CB -0.239 31.561 31.823 -0.038 0.000 0.648 65 V HN 0.482 nan 8.190 nan 0.000 0.447 66 V N 0.289 120.189 119.914 -0.024 0.000 2.295 66 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 66 V C 2.684 178.770 176.094 -0.014 0.000 1.049 66 V CA 2.094 64.383 62.300 -0.018 0.000 1.024 66 V CB -1.112 30.700 31.823 -0.020 0.000 0.648 66 V HN 0.564 nan 8.190 nan 0.000 0.447 67 A N -0.684 122.127 122.820 -0.015 0.000 1.969 67 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 67 A C 2.080 179.659 177.584 -0.009 0.000 1.169 67 A CA 1.525 53.556 52.037 -0.011 0.000 0.635 67 A CB -0.362 18.631 19.000 -0.012 0.000 0.810 67 A HN 0.626 nan 8.150 nan 0.000 0.445 68 E N -0.635 119.559 120.200 -0.010 0.000 2.489 68 E HA 0.012 4.361 4.350 -0.001 0.000 0.193 68 E C -0.358 176.237 176.600 -0.009 0.000 1.057 68 E CA 0.112 56.507 56.400 -0.008 0.000 0.866 68 E CB -0.016 29.679 29.700 -0.008 0.000 0.916 68 E HN 0.652 nan 8.360 nan 0.000 0.500 69 Q N 0.148 119.943 119.800 -0.010 0.000 2.457 69 Q HA -0.208 4.131 4.340 -0.001 0.000 0.283 69 Q C -0.421 175.572 176.000 -0.011 0.000 1.234 69 Q CA 0.266 56.064 55.803 -0.008 0.000 0.877 69 Q CB -1.818 26.917 28.738 -0.005 0.000 1.250 69 Q HN 0.340 nan 8.270 nan 0.000 0.481 70 L N -0.225 120.988 121.223 -0.015 0.000 2.456 70 L HA 0.329 4.668 4.340 -0.001 0.000 0.257 70 L C 0.812 177.675 176.870 -0.012 0.000 1.162 70 L CA -0.259 54.568 54.840 -0.021 0.000 0.808 70 L CB 0.792 42.833 42.059 -0.030 0.000 1.136 70 L HN -0.070 nan 8.230 nan 0.000 0.466 71 T N 2.649 117.197 114.554 -0.010 0.000 2.753 71 T HA 0.288 4.637 4.350 -0.001 0.000 0.297 71 T C -0.092 174.622 174.700 0.024 0.000 0.981 71 T CA -0.354 61.752 62.100 0.011 0.000 0.956 71 T CB 0.507 69.386 68.868 0.019 0.000 0.936 71 T HN 0.286 nan 8.240 nan 0.000 0.463 72 L N 5.619 126.864 121.223 0.037 0.000 2.342 72 L HA 0.399 4.738 4.340 -0.001 0.000 0.285 72 L C -0.320 176.635 176.870 0.142 0.000 1.095 72 L CA -0.339 54.543 54.840 0.071 0.000 0.843 72 L CB 0.043 42.120 42.059 0.030 0.000 1.201 72 L HN 0.638 nan 8.230 nan 0.000 0.445 73 I N 4.344 125.002 120.570 0.147 0.000 2.396 73 I HA 0.045 4.214 4.170 -0.001 0.000 0.289 73 I C 0.437 176.632 176.117 0.130 0.000 1.056 73 I CA -0.088 61.285 61.300 0.122 0.000 1.365 73 I CB 0.731 38.788 38.000 0.094 0.000 1.407 73 I HN 0.470 nan 8.210 nan 0.000 0.509 74 D N 6.104 126.544 120.400 0.066 0.000 2.336 74 D HA 0.094 4.734 4.640 -0.001 0.000 0.249 74 D C 0.636 176.773 176.300 -0.272 0.000 1.213 74 D CA -0.287 53.591 54.000 -0.202 0.000 0.870 74 D CB 1.219 41.964 40.800 -0.092 0.000 1.076 74 D HN 0.593 nan 8.370 nan 0.000 0.483 75 C N 2.947 121.975 119.300 -0.455 0.000 2.472 75 C HA -0.027 4.432 4.460 -0.001 0.000 0.278 75 C C 1.258 176.120 174.990 -0.214 0.000 1.447 75 C CA -0.052 58.681 59.018 -0.476 0.000 1.773 75 C CB -1.224 26.013 27.740 -0.838 0.000 1.793 75 C HN 0.735 nan 8.230 nan 0.000 0.544 76 Q N -0.680 118.970 119.800 -0.250 0.000 2.453 76 Q HA -0.227 4.112 4.340 -0.001 0.000 0.294 76 Q C -0.360 175.553 176.000 -0.144 0.000 1.295 76 Q CA 0.601 56.306 55.803 -0.162 0.000 0.853 76 Q CB -0.859 27.839 28.738 -0.068 0.000 1.193 76 Q HN 0.637 nan 8.270 nan 0.000 0.461 77 R N -0.239 120.115 120.500 -0.244 0.000 2.575 77 R HA 0.568 4.908 4.340 -0.001 0.000 0.293 77 R C -0.948 175.034 176.300 -0.529 0.000 0.983 77 R CA -0.170 55.715 56.100 -0.359 0.000 0.887 77 R CB 2.048 32.092 30.300 -0.426 0.000 1.184 77 R HN -0.017 nan 8.270 nan 0.000 0.445 78 T N 2.479 116.763 114.554 -0.451 0.000 2.848 78 T HA 0.574 4.923 4.350 -0.001 0.000 0.285 78 T C -0.848 173.640 174.700 -0.353 0.000 0.995 78 T CA -0.669 61.202 62.100 -0.383 0.000 0.970 78 T CB 1.361 70.109 68.868 -0.199 0.000 0.976 78 T HN 0.376 nan 8.240 nan 0.000 0.441 79 V N 0.686 120.418 119.914 -0.304 0.000 3.113 79 V HA 0.820 4.939 4.120 -0.001 0.000 0.316 79 V C -0.718 175.383 176.094 0.011 0.000 1.125 79 V CA -1.045 61.213 62.300 -0.071 0.000 1.026 79 V CB 2.184 34.040 31.823 0.056 0.000 1.080 79 V HN 0.873 nan 8.190 nan 0.000 0.444 80 E N 0.959 121.234 120.200 0.125 0.000 2.222 80 E HA 0.700 5.049 4.350 -0.001 0.000 0.267 80 E C -1.828 174.942 176.600 0.283 0.000 0.884 80 E CA -0.679 55.745 56.400 0.040 0.000 0.764 80 E CB 2.155 31.861 29.700 0.011 0.000 1.169 80 E HN 0.760 nan 8.360 nan 0.000 0.413 81 F N 0.675 120.709 119.950 0.140 0.000 2.626 81 F HA 0.508 5.034 4.527 -0.001 0.000 0.311 81 F C -0.661 175.208 175.800 0.114 0.000 1.088 81 F CA -1.424 56.725 58.000 0.249 0.000 0.949 81 F CB 0.814 39.936 39.000 0.204 0.000 1.322 81 F HN 0.235 nan 8.300 nan 0.000 0.461 82 E N 1.998 122.474 120.200 0.460 0.000 2.299 82 E HA 0.297 4.646 4.350 -0.001 0.000 0.272 82 E C -0.505 176.288 176.600 0.322 0.000 1.043 82 E CA -0.004 56.564 56.400 0.280 0.000 0.895 82 E CB 0.295 30.154 29.700 0.264 0.000 1.011 82 E HN 0.608 nan 8.360 nan 0.000 0.432 83 I N 5.249 125.879 120.570 0.100 0.000 2.683 83 I HA -0.060 4.109 4.170 -0.001 0.000 0.286 83 I C 0.258 176.500 176.117 0.209 0.000 1.175 83 I CA -0.136 61.187 61.300 0.039 0.000 1.429 83 I CB 0.138 37.977 38.000 -0.269 0.000 1.371 83 I HN 0.455 nan 8.210 nan 0.000 0.569 84 F N 5.274 125.282 119.950 0.096 0.000 2.623 84 F HA -0.063 4.463 4.527 -0.001 0.000 0.383 84 F C 1.862 177.668 175.800 0.009 0.000 1.077 84 F CA 0.169 58.190 58.000 0.036 0.000 1.268 84 F CB -0.313 38.623 39.000 -0.105 0.000 1.053 84 F HN 0.542 nan 8.300 nan 0.000 0.571 85 S N 1.935 117.810 115.700 0.292 0.000 2.372 85 S HA -0.255 4.214 4.470 -0.001 0.000 0.227 85 S C 1.938 176.681 174.600 0.238 0.000 1.044 85 S CA 1.843 60.177 58.200 0.224 0.000 1.050 85 S CB -0.566 62.754 63.200 0.200 0.000 0.901 85 S HN 0.758 nan 8.310 nan 0.000 0.447 86 H N 0.116 119.312 119.070 0.210 0.000 2.556 86 H HA 0.206 4.761 4.556 -0.001 0.000 0.268 86 H C 1.233 176.761 175.328 0.333 0.000 0.996 86 H CA 0.565 56.732 56.048 0.198 0.000 1.157 86 H CB -0.308 29.529 29.762 0.124 0.000 1.355 86 H HN 0.387 nan 8.280 nan 0.000 0.597 87 L N -0.051 121.227 121.223 0.091 0.000 2.858 87 L HA 0.264 4.603 4.340 -0.001 0.000 0.251 87 L C 2.462 179.495 176.870 0.272 0.000 1.149 87 L CA -0.133 54.861 54.840 0.257 0.000 0.955 87 L CB 0.254 42.391 42.059 0.130 0.000 1.289 87 L HN 0.040 nan 8.230 nan 0.000 0.542 88 R N 0.696 121.366 120.500 0.284 0.000 2.237 88 R HA -0.139 4.200 4.340 -0.001 0.000 0.219 88 R C 2.282 178.739 176.300 0.261 0.000 1.080 88 R CA 1.054 57.298 56.100 0.240 0.000 0.995 88 R CB -0.128 30.256 30.300 0.142 0.000 0.875 88 R HN 0.555 nan 8.270 nan 0.000 0.462 89 H N -0.739 118.446 119.070 0.192 0.000 2.489 89 H HA -0.049 4.507 4.556 -0.001 0.000 0.295 89 H C 0.956 176.395 175.328 0.185 0.000 1.082 89 H CA 0.720 56.865 56.048 0.163 0.000 1.295 89 H CB -0.137 29.701 29.762 0.126 0.000 1.380 89 H HN 0.026 nan 8.280 nan 0.000 0.548 90 R N 0.198 120.447 120.500 -0.418 0.000 2.313 90 R HA 0.086 4.425 4.340 -0.001 0.000 0.199 90 R C -0.306 175.867 176.300 -0.212 0.000 0.958 90 R CA -0.005 55.898 56.100 -0.329 0.000 1.047 90 R CB -0.142 29.833 30.300 -0.542 0.000 0.955 90 R HN 0.347 nan 8.270 nan 0.000 0.481 91 Y N -0.231 120.049 120.300 -0.032 0.000 2.496 91 Y HA 0.484 5.034 4.550 -0.001 0.000 0.331 91 Y C 0.704 176.291 175.900 -0.522 0.000 1.140 91 Y CA -1.301 56.719 58.100 -0.132 0.000 1.166 91 Y CB 0.674 39.060 38.460 -0.123 0.000 1.249 91 Y HN -0.077 nan 8.280 nan 0.000 0.479 92 A N 2.567 124.995 122.820 -0.653 0.000 2.507 92 A HA 0.280 4.599 4.320 -0.001 0.000 0.235 92 A C -2.469 174.822 177.584 -0.487 0.000 1.070 92 A CA -1.193 50.179 52.037 -1.109 0.000 0.768 92 A CB -0.748 17.907 19.000 -0.576 0.000 1.011 92 A HN 0.499 nan 8.150 nan 0.000 0.502 93 P HA 0.212 nan 4.420 nan 0.000 0.261 93 P C 1.069 178.309 177.300 -0.100 0.000 1.173 93 P CA 1.966 64.979 63.100 -0.144 0.000 0.760 93 P CB 0.476 32.133 31.700 -0.072 0.000 0.783 94 G N 1.327 110.092 108.800 -0.059 0.000 2.241 94 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 94 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 94 G C 0.112 174.981 174.900 -0.052 0.000 0.998 94 G CA -0.108 44.966 45.100 -0.043 0.000 0.621 94 G HN 0.543 nan 8.290 nan 0.000 0.519 95 V N 2.340 122.211 119.914 -0.071 0.000 2.508 95 V HA 0.498 4.618 4.120 -0.001 0.000 0.281 95 V C 1.469 177.497 176.094 -0.110 0.000 1.041 95 V CA 1.494 63.742 62.300 -0.086 0.000 1.016 95 V CB 1.151 32.933 31.823 -0.069 0.000 0.984 95 V HN 0.865 nan 8.190 nan 0.000 0.478 96 T N 1.608 116.089 114.554 -0.121 0.000 3.009 96 T HA 0.255 4.604 4.350 -0.001 0.000 0.267 96 T C 0.563 175.177 174.700 -0.143 0.000 0.942 96 T CA -0.385 61.648 62.100 -0.112 0.000 0.883 96 T CB 0.403 69.249 68.868 -0.036 0.000 1.192 96 T HN 0.418 nan 8.240 nan 0.000 0.524 97 R N 2.152 122.550 120.500 -0.171 0.000 2.387 97 R HA 0.608 4.947 4.340 -0.001 0.000 0.314 97 R C -1.333 174.779 176.300 -0.313 0.000 0.958 97 R CA -0.457 55.531 56.100 -0.187 0.000 0.846 97 R CB 1.572 31.803 30.300 -0.116 0.000 1.147 97 R HN 0.278 nan 8.270 nan 0.000 0.447 98 N N 0.396 118.799 118.700 -0.496 0.000 2.362 98 N HA 0.249 4.988 4.740 -0.001 0.000 0.298 98 N C -1.345 173.789 175.510 -0.626 0.000 1.048 98 N CA -0.169 52.518 53.050 -0.606 0.000 0.858 98 N CB 1.633 39.625 38.487 -0.825 0.000 1.218 98 N HN 0.260 nan 8.380 nan 0.000 0.488 99 T N 2.106 116.448 114.554 -0.353 0.000 2.771 99 T HA 0.274 4.623 4.350 -0.001 0.000 0.281 99 T C -0.830 173.769 174.700 -0.168 0.000 0.982 99 T CA -0.431 61.527 62.100 -0.237 0.000 0.978 99 T CB 0.668 69.458 68.868 -0.130 0.000 0.930 99 T HN 0.477 nan 8.240 nan 0.000 0.447 100 E N 2.203 122.341 120.200 -0.102 0.000 2.234 100 E HA 0.501 4.850 4.350 -0.001 0.000 0.266 100 E C -1.104 175.530 176.600 0.057 0.000 0.877 100 E CA -0.616 55.825 56.400 0.069 0.000 0.758 100 E CB 1.127 30.998 29.700 0.286 0.000 1.170 100 E HN 0.484 nan 8.360 nan 0.000 0.415 101 S N 3.322 119.100 115.700 0.130 0.000 2.475 101 S HA 0.454 4.923 4.470 -0.001 0.000 0.298 101 S C -1.194 173.567 174.600 0.269 0.000 1.119 101 S CA -0.780 57.451 58.200 0.053 0.000 1.085 101 S CB 0.508 63.740 63.200 0.054 0.000 1.028 101 S HN 0.380 nan 8.310 nan 0.000 0.489 102 W N 2.434 123.607 121.300 -0.212 0.000 2.469 102 W HA 0.661 5.320 4.660 -0.002 0.000 0.320 102 W C -0.873 175.314 176.519 -0.554 0.000 1.086 102 W CA -1.462 55.754 57.345 -0.214 0.000 1.211 102 W CB -0.008 29.322 29.460 -0.216 0.000 1.298 102 W HN 0.452 nan 8.180 nan 0.000 0.525 103 F N 1.626 121.621 119.950 0.076 0.000 2.599 103 F HA 0.547 5.073 4.527 -0.001 0.000 0.311 103 F C 0.219 175.990 175.800 -0.049 0.000 1.076 103 F CA -1.085 56.903 58.000 -0.019 0.000 0.937 103 F CB 1.287 40.289 39.000 0.003 0.000 1.282 103 F HN 0.345 nan 8.300 nan 0.000 0.460 104 C N 1.163 120.548 119.300 0.141 0.000 2.848 104 C HA 0.961 5.421 4.460 -0.001 0.000 0.317 104 C C -1.154 173.921 174.990 0.142 0.000 1.260 104 C CA -1.190 57.925 59.018 0.161 0.000 1.656 104 C CB 1.421 29.297 27.740 0.227 0.000 2.174 104 C HN 0.883 nan 8.230 nan 0.000 0.479 105 L N 1.919 123.197 121.223 0.090 0.000 2.541 105 L HA 0.693 5.032 4.340 -0.001 0.000 0.266 105 L C -0.129 176.581 176.870 -0.267 0.000 0.966 105 L CA -0.162 54.655 54.840 -0.037 0.000 0.871 105 L CB 1.243 43.292 42.059 -0.016 0.000 1.232 105 L HN 1.203 nan 8.230 nan 0.000 0.408 106 A N 6.060 128.630 122.820 -0.417 0.000 2.276 106 A HA 0.695 5.014 4.320 -0.001 0.000 0.300 106 A C -0.588 176.797 177.584 -0.331 0.000 1.235 106 A CA -0.444 51.155 52.037 -0.730 0.000 0.867 106 A CB 0.159 18.749 19.000 -0.684 0.000 1.137 106 A HN 0.725 nan 8.150 nan 0.000 0.527 107 L N 4.428 125.497 121.223 -0.257 0.000 2.375 107 L HA 0.323 4.663 4.340 -0.001 0.000 0.271 107 L C -1.103 175.646 176.870 -0.201 0.000 1.107 107 L CA -1.899 52.859 54.840 -0.136 0.000 0.806 107 L CB 1.307 43.356 42.059 -0.017 0.000 1.146 107 L HN 0.547 nan 8.230 nan 0.000 0.447 108 P HA -0.107 nan 4.420 nan 0.000 0.218 108 P C 0.027 176.890 177.300 -0.728 0.000 1.149 108 P CA 1.558 64.395 63.100 -0.439 0.000 0.817 108 P CB 0.278 31.729 31.700 -0.415 0.000 0.785 109 H N -1.631 117.373 119.070 -0.109 0.000 2.977 109 H HA 0.326 4.881 4.556 -0.001 0.000 0.350 109 H C -0.005 175.147 175.328 -0.294 0.000 1.238 109 H CA -0.812 55.135 56.048 -0.168 0.000 1.124 109 H CB 1.090 30.776 29.762 -0.127 0.000 1.866 109 H HN -0.048 nan 8.280 nan 0.000 0.550 110 E N 1.497 121.485 120.200 -0.353 0.000 2.404 110 E HA 0.261 4.610 4.350 -0.001 0.000 0.261 110 E C 0.292 176.699 176.600 -0.321 0.000 1.074 110 E CA -0.181 55.708 56.400 -0.852 0.000 0.917 110 E CB 1.239 30.243 29.700 -1.160 0.000 0.965 110 E HN 0.452 nan 8.360 nan 0.000 0.433 111 R N 0.881 121.330 120.500 -0.085 0.000 2.739 111 R HA 0.288 4.627 4.340 -0.001 0.000 0.271 111 R C -0.847 175.666 176.300 0.355 0.000 1.010 111 R CA -0.932 55.250 56.100 0.137 0.000 0.897 111 R CB 0.987 31.368 30.300 0.135 0.000 1.236 111 R HN 0.351 nan 8.270 nan 0.000 0.466 112 Q N 1.152 121.106 119.800 0.257 0.000 2.361 112 Q HA 0.151 4.491 4.340 -0.001 0.000 0.276 112 Q C -0.323 175.727 176.000 0.084 0.000 1.022 112 Q CA 0.176 56.148 55.803 0.282 0.000 0.898 112 Q CB 0.713 29.588 28.738 0.227 0.000 1.246 112 Q HN 0.336 nan 8.270 nan 0.000 0.410 113 I N 3.041 123.480 120.570 -0.217 0.000 2.406 113 I HA 0.153 4.322 4.170 -0.001 0.000 0.290 113 I C -0.134 175.908 176.117 -0.124 0.000 0.999 113 I CA -0.691 60.397 61.300 -0.353 0.000 1.124 113 I CB 1.598 39.080 38.000 -0.864 0.000 1.289 113 I HN 0.359 nan 8.210 nan 0.000 0.441 114 V N 5.511 125.385 119.914 -0.067 0.000 2.339 114 V HA 0.420 4.539 4.120 -0.001 0.000 0.261 114 V C -0.291 175.766 176.094 -0.062 0.000 1.058 114 V CA -0.539 61.701 62.300 -0.100 0.000 0.897 114 V CB -0.588 31.178 31.823 -0.095 0.000 1.052 114 V HN 0.456 nan 8.190 nan 0.000 0.480 115 F N 2.724 122.642 119.950 -0.055 0.000 2.397 115 F HA 0.840 5.367 4.527 -0.001 0.000 0.331 115 F C 1.062 176.867 175.800 0.009 0.000 1.090 115 F CA -0.274 57.712 58.000 -0.024 0.000 1.065 115 F CB 1.590 40.592 39.000 0.003 0.000 1.184 115 F HN 0.462 nan 8.300 nan 0.000 0.499 116 T N -2.713 111.924 114.554 0.137 0.000 2.964 116 T HA 0.274 4.623 4.350 -0.001 0.000 0.250 116 T C 0.724 175.464 174.700 0.067 0.000 0.982 116 T CA 0.327 62.442 62.100 0.026 0.000 0.959 116 T CB -0.180 68.686 68.868 -0.004 0.000 1.141 116 T HN 0.715 nan 8.240 nan 0.000 0.494 117 E N -0.290 119.981 120.200 0.118 0.000 2.485 117 E HA 0.219 4.568 4.350 -0.001 0.000 0.213 117 E C -0.170 176.358 176.600 -0.121 0.000 0.923 117 E CA -0.159 56.224 56.400 -0.028 0.000 1.054 117 E CB 0.533 30.164 29.700 -0.115 0.000 1.077 117 E HN 0.566 nan 8.360 nan 0.000 0.509 118 H N -0.381 118.739 119.070 0.084 0.000 2.523 118 H HA 0.262 4.817 4.556 -0.001 0.000 0.345 118 H C 1.101 176.447 175.328 0.030 0.000 1.261 118 H CA -0.227 55.795 56.048 -0.044 0.000 1.343 118 H CB 1.205 30.848 29.762 -0.197 0.000 1.650 118 H HN -0.129 nan 8.280 nan 0.000 0.591 119 L N -0.254 120.941 121.223 -0.046 0.000 2.416 119 L HA 0.430 4.769 4.340 -0.001 0.000 0.216 119 L C 0.463 177.237 176.870 -0.160 0.000 1.098 119 L CA 0.462 55.286 54.840 -0.027 0.000 0.840 119 L CB 0.206 42.198 42.059 -0.111 0.000 0.981 119 L HN 0.629 nan 8.230 nan 0.000 0.462 120 A N -0.896 121.545 122.820 -0.632 0.000 2.544 120 A HA 0.550 4.870 4.320 -0.001 0.000 0.291 120 A C -2.075 175.129 177.584 -0.633 0.000 1.055 120 A CA -0.506 51.122 52.037 -0.682 0.000 0.651 120 A CB 0.824 19.700 19.000 -0.208 0.000 1.296 120 A HN 0.125 nan 8.150 nan 0.000 0.431 121 Y N -0.738 119.296 120.300 -0.443 0.000 2.588 121 Y HA 0.881 5.430 4.550 -0.001 0.000 0.343 121 Y C -0.870 175.039 175.900 0.016 0.000 1.065 121 Y CA -1.072 56.913 58.100 -0.193 0.000 1.038 121 Y CB 1.572 39.818 38.460 -0.357 0.000 1.297 121 Y HN 0.667 nan 8.280 nan 0.000 0.467 122 K N 2.161 122.551 120.400 -0.017 0.000 2.498 122 K HA 0.291 4.610 4.320 -0.001 0.000 0.254 122 K C -2.166 174.385 176.600 -0.081 0.000 0.933 122 K CA -0.578 55.632 56.287 -0.128 0.000 0.806 122 K CB 2.211 34.592 32.500 -0.199 0.000 1.301 122 K HN 0.809 nan 8.250 nan 0.000 0.432 123 W N 4.122 125.469 121.300 0.078 0.000 2.316 123 W HA 0.423 5.082 4.660 -0.001 0.000 0.308 123 W C -0.396 176.137 176.519 0.023 0.000 1.106 123 W CA -0.477 56.922 57.345 0.091 0.000 1.262 123 W CB 0.651 30.181 29.460 0.117 0.000 1.233 123 W HN 0.153 nan 8.180 nan 0.000 0.447 124 L N 3.391 124.752 121.223 0.230 0.000 2.370 124 L HA 0.322 4.661 4.340 -0.001 0.000 0.266 124 L C -0.076 176.866 176.870 0.119 0.000 1.002 124 L CA -1.399 53.506 54.840 0.109 0.000 0.818 124 L CB 1.805 43.866 42.059 0.005 0.000 1.325 124 L HN 0.429 nan 8.230 nan 0.000 0.418 125 D N 1.204 121.648 120.400 0.074 0.000 2.478 125 D HA 0.056 4.696 4.640 -0.001 0.000 0.234 125 D C 0.998 177.322 176.300 0.040 0.000 1.154 125 D CA 0.330 54.364 54.000 0.056 0.000 0.874 125 D CB 1.142 41.960 40.800 0.030 0.000 1.198 125 D HN 0.609 nan 8.370 nan 0.000 0.455 126 A N 2.827 125.665 122.820 0.031 0.000 1.908 126 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 126 A C -0.238 177.345 177.584 -0.003 0.000 1.181 126 A CA 1.254 53.297 52.037 0.010 0.000 0.627 126 A CB -1.609 17.378 19.000 -0.022 0.000 0.818 126 A HN 0.650 nan 8.150 nan 0.000 0.445 127 P HA -0.140 nan 4.420 nan 0.000 0.215 127 P C 1.717 179.011 177.300 -0.011 0.000 1.153 127 P CA 1.968 65.062 63.100 -0.009 0.000 0.853 127 P CB -0.128 31.567 31.700 -0.009 0.000 0.788 128 A N -0.153 122.659 122.820 -0.013 0.000 1.933 128 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 128 A C 2.310 179.873 177.584 -0.036 0.000 1.175 128 A CA 2.081 54.101 52.037 -0.029 0.000 0.628 128 A CB -1.558 17.421 19.000 -0.036 0.000 0.814 128 A HN 0.201 nan 8.150 nan 0.000 0.444 129 A N -0.100 122.710 122.820 -0.018 0.000 1.873 129 A HA 0.199 4.519 4.320 -0.001 0.000 0.215 129 A C 2.527 180.111 177.584 0.001 0.000 1.186 129 A CA 2.008 54.039 52.037 -0.011 0.000 0.616 129 A CB -1.103 17.905 19.000 0.012 0.000 0.823 129 A HN 1.069 nan 8.150 nan 0.000 0.442 130 A N -0.168 122.652 122.820 -0.000 0.000 1.940 130 A HA 0.129 4.448 4.320 -0.001 0.000 0.219 130 A C 2.451 180.043 177.584 0.014 0.000 1.176 130 A CA 2.156 54.196 52.037 0.006 0.000 0.631 130 A CB -0.913 18.087 19.000 0.000 0.000 0.814 130 A HN 1.067 nan 8.150 nan 0.000 0.446 131 A N -0.841 121.980 122.820 0.001 0.000 1.968 131 A HA 0.093 4.412 4.320 -0.001 0.000 0.217 131 A C 2.096 179.679 177.584 -0.002 0.000 1.169 131 A CA 1.547 53.583 52.037 -0.001 0.000 0.638 131 A CB -0.443 18.549 19.000 -0.014 0.000 0.812 131 A HN 0.693 nan 8.150 nan 0.000 0.446 132 L N -0.523 120.693 121.223 -0.012 0.000 2.095 132 L HA 0.081 4.421 4.340 -0.001 0.000 0.204 132 L C 1.443 178.354 176.870 0.067 0.000 1.080 132 L CA 1.733 56.562 54.840 -0.019 0.000 0.759 132 L CB -0.751 41.245 42.059 -0.106 0.000 0.914 132 L HN 0.245 nan 8.230 nan 0.000 0.439 133 T N -0.409 114.205 114.554 0.100 0.000 2.940 133 T HA -0.024 4.325 4.350 -0.001 0.000 0.309 133 T C 1.182 175.935 174.700 0.088 0.000 1.056 133 T CA 0.092 62.296 62.100 0.173 0.000 1.137 133 T CB 0.459 69.425 68.868 0.164 0.000 0.976 133 T HN 0.333 nan 8.240 nan 0.000 0.547 134 K N 2.340 122.741 120.400 0.001 0.000 2.366 134 K HA 0.041 4.360 4.320 -0.001 0.000 0.198 134 K C 0.984 177.564 176.600 -0.034 0.000 1.044 134 K CA 0.132 56.340 56.287 -0.132 0.000 0.973 134 K CB 0.144 32.406 32.500 -0.395 0.000 0.767 134 K HN 0.484 nan 8.250 nan 0.000 0.475 135 S N 1.850 117.495 115.700 -0.092 0.000 2.448 135 S HA 0.026 4.495 4.470 -0.001 0.000 0.279 135 S C 1.260 175.803 174.600 -0.095 0.000 1.195 135 S CA -0.942 57.156 58.200 -0.169 0.000 1.051 135 S CB 0.169 63.280 63.200 -0.148 0.000 0.948 135 S HN 0.439 nan 8.310 nan 0.000 0.493 136 W N 5.007 126.252 121.300 -0.091 0.000 2.342 136 W HA -0.151 4.508 4.660 -0.001 0.000 0.297 136 W C 1.566 178.086 176.519 0.000 0.000 1.213 136 W CA 1.340 58.668 57.345 -0.027 0.000 1.251 136 W CB -1.612 27.854 29.460 0.011 0.000 1.136 136 W HN 0.814 nan 8.180 nan 0.000 0.526 137 S N 0.801 116.081 115.700 -0.700 0.000 2.368 137 S HA -0.268 4.201 4.470 -0.001 0.000 0.224 137 S C 1.712 176.096 174.600 -0.359 0.000 1.029 137 S CA 1.403 59.317 58.200 -0.475 0.000 0.988 137 S CB -1.356 61.466 63.200 -0.630 0.000 0.838 137 S HN 0.490 nan 8.310 nan 0.000 0.462 138 N N 1.430 119.923 118.700 -0.346 0.000 2.104 138 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 138 N C 2.207 177.598 175.510 -0.199 0.000 1.024 138 N CA 1.187 54.070 53.050 -0.279 0.000 0.853 138 N CB -0.162 38.257 38.487 -0.114 0.000 1.008 138 N HN 0.514 nan 8.380 nan 0.000 0.424 139 R N 0.968 121.421 120.500 -0.078 0.000 2.080 139 R HA -0.214 4.125 4.340 -0.001 0.000 0.236 139 R C 2.329 178.620 176.300 -0.015 0.000 1.137 139 R CA 1.876 57.971 56.100 -0.009 0.000 0.943 139 R CB -0.299 30.042 30.300 0.069 0.000 0.846 139 R HN 0.353 nan 8.270 nan 0.000 0.431 140 Q N -0.356 119.468 119.800 0.039 0.000 2.124 140 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 140 Q C 1.861 177.839 176.000 -0.038 0.000 0.977 140 Q CA 1.703 57.580 55.803 0.123 0.000 0.850 140 Q CB -0.109 28.887 28.738 0.429 0.000 0.901 140 Q HN 0.503 nan 8.270 nan 0.000 0.429 141 A N 0.532 123.070 122.820 -0.469 0.000 1.898 141 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 141 A C 1.962 179.480 177.584 -0.110 0.000 1.181 141 A CA 1.155 52.849 52.037 -0.571 0.000 0.620 141 A CB -0.567 17.664 19.000 -1.281 0.000 0.819 141 A HN 0.472 nan 8.150 nan 0.000 0.442 142 I N -0.244 120.243 120.570 -0.139 0.000 2.163 142 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 142 I C 2.499 178.589 176.117 -0.046 0.000 1.085 142 I CA 1.773 63.034 61.300 -0.065 0.000 1.347 142 I CB -0.482 37.484 38.000 -0.056 0.000 1.044 142 I HN 0.424 nan 8.210 nan 0.000 0.408 143 E N 0.381 120.561 120.200 -0.033 0.000 2.077 143 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 143 E C 2.228 178.788 176.600 -0.066 0.000 0.989 143 E CA 1.183 57.564 56.400 -0.032 0.000 0.800 143 E CB -0.101 29.599 29.700 -0.001 0.000 0.746 143 E HN 0.589 nan 8.360 nan 0.000 0.452 144 Q N -0.845 118.910 119.800 -0.076 0.000 2.212 144 Q HA -0.009 4.330 4.340 -0.001 0.000 0.199 144 Q C 1.120 176.819 176.000 -0.502 0.000 0.950 144 Q CA 0.805 56.437 55.803 -0.285 0.000 0.863 144 Q CB 0.273 28.818 28.738 -0.321 0.000 0.944 144 Q HN 0.262 nan 8.270 nan 0.000 0.465 145 F N -1.753 118.184 119.950 -0.022 0.000 2.706 145 F HA 0.126 4.652 4.527 -0.001 0.000 0.313 145 F C 1.321 177.021 175.800 -0.166 0.000 1.096 145 F CA -0.094 57.886 58.000 -0.035 0.000 1.219 145 F CB 0.897 39.915 39.000 0.029 0.000 1.051 145 F HN -0.180 nan 8.300 nan 0.000 0.568 146 V N -0.712 119.135 119.914 -0.112 0.000 3.001 146 V HA 0.015 4.135 4.120 -0.001 0.000 0.228 146 V C 2.005 177.971 176.094 -0.213 0.000 1.204 146 V CA 0.491 62.580 62.300 -0.352 0.000 1.247 146 V CB -0.140 31.451 31.823 -0.386 0.000 1.093 146 V HN 0.059 nan 8.190 nan 0.000 0.504 147 I N -0.165 120.326 120.570 -0.131 0.000 2.179 147 I HA -0.117 4.052 4.170 -0.001 0.000 0.242 147 I C 1.024 177.094 176.117 -0.080 0.000 1.088 147 I CA 1.220 62.468 61.300 -0.087 0.000 1.357 147 I CB -0.364 37.600 38.000 -0.060 0.000 1.051 147 I HN 0.518 nan 8.210 nan 0.000 0.409 148 N N 0.000 118.642 118.700 -0.096 0.000 1.763 148 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 148 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 148 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667