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 1l4z_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIAGPEALLD RPSVNNSQLV VSVAGTVEGT NQDISLKFFE IDLTSRXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXA MPHKLEKADL LKAIQEQLIA NVHSNDDYFE DATA SEQUENCE VIDFASDATI TDRNGKVYFA DKDGSVTLPT QPVQEFLLSG HVRVRPYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.003 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 I N 4.148 124.725 120.570 0.012 0.000 2.321 1 I HA 0.634 4.804 4.170 0.000 0.000 0.291 1 I C 0.299 176.451 176.117 0.059 0.000 0.998 1 I CA -0.698 60.625 61.300 0.039 0.000 1.227 1 I CB 1.689 39.715 38.000 0.043 0.000 1.368 1 I HN 0.764 nan 8.210 nan 0.000 0.466 2 A N 5.289 128.161 122.820 0.087 0.000 2.260 2 A HA 0.717 5.037 4.320 0.000 0.000 0.314 2 A C 0.465 178.147 177.584 0.164 0.000 1.257 2 A CA -0.408 51.688 52.037 0.098 0.000 0.871 2 A CB 0.672 19.727 19.000 0.092 0.000 1.166 2 A HN 0.834 nan 8.150 nan 0.000 0.522 3 G N 2.438 111.298 108.800 0.098 0.000 2.653 3 G HA2 0.502 4.462 3.960 0.000 0.000 0.265 3 G HA3 0.502 4.462 3.960 0.000 0.000 0.265 3 G C -1.893 172.963 174.900 -0.073 0.000 1.237 3 G CA -0.902 44.237 45.100 0.064 0.000 0.946 3 G HN 0.618 nan 8.290 nan 0.000 0.522 4 P HA 0.252 nan 4.420 nan 0.000 0.289 4 P C -0.426 176.655 177.300 -0.364 0.000 1.299 4 P CA -0.327 62.274 63.100 -0.832 0.000 0.766 4 P CB 1.290 32.023 31.700 -1.611 0.000 1.226 5 E N -0.992 119.037 120.200 -0.285 0.000 2.254 5 E HA 0.513 4.863 4.350 0.000 0.000 0.261 5 E C -0.241 176.258 176.600 -0.168 0.000 1.051 5 E CA -1.055 55.248 56.400 -0.162 0.000 0.902 5 E CB 1.084 30.726 29.700 -0.098 0.000 1.168 5 E HN 0.485 nan 8.360 nan 0.000 0.423 6 A N 1.944 124.694 122.820 -0.116 0.000 2.462 6 A HA 0.005 4.325 4.320 0.000 0.000 0.243 6 A C 1.246 178.770 177.584 -0.099 0.000 1.076 6 A CA -0.372 51.603 52.037 -0.103 0.000 0.773 6 A CB 0.109 19.065 19.000 -0.073 0.000 1.010 6 A HN 0.558 nan 8.150 nan 0.000 0.493 7 L N 2.458 123.621 121.223 -0.099 0.000 2.034 7 L HA -0.270 4.070 4.340 0.000 0.000 0.217 7 L C 2.577 179.400 176.870 -0.078 0.000 1.077 7 L CA 2.683 57.465 54.840 -0.097 0.000 0.769 7 L CB -1.969 40.032 42.059 -0.097 0.000 0.890 7 L HN 0.956 nan 8.230 nan 0.000 0.435 8 L N -2.990 118.195 121.223 -0.063 0.000 2.349 8 L HA -0.139 4.201 4.340 0.000 0.000 0.220 8 L C 1.530 178.373 176.870 -0.046 0.000 1.130 8 L CA 1.565 56.376 54.840 -0.050 0.000 0.791 8 L CB -0.598 41.438 42.059 -0.038 0.000 0.918 8 L HN 0.081 nan 8.230 nan 0.000 0.444 9 D N -0.439 119.931 120.400 -0.051 0.000 2.392 9 D HA 0.103 4.743 4.640 0.000 0.000 0.206 9 D C 0.756 177.030 176.300 -0.042 0.000 1.046 9 D CA 0.135 54.109 54.000 -0.043 0.000 0.865 9 D CB 0.290 41.063 40.800 -0.045 0.000 0.969 9 D HN 0.354 nan 8.370 nan 0.000 0.509 10 R N 1.476 121.944 120.500 -0.053 0.000 2.707 10 R HA 0.288 4.628 4.340 0.000 0.000 0.270 10 R C -2.011 174.268 176.300 -0.034 0.000 1.083 10 R CA -1.061 55.013 56.100 -0.044 0.000 1.182 10 R CB -0.230 30.036 30.300 -0.058 0.000 1.084 10 R HN 0.047 nan 8.270 nan 0.000 0.528 11 P HA 0.028 nan 4.420 nan 0.000 0.278 11 P C -0.666 176.619 177.300 -0.025 0.000 1.238 11 P CA -0.386 62.704 63.100 -0.017 0.000 0.794 11 P CB 1.045 32.742 31.700 -0.005 0.000 0.955 12 S N 1.243 116.928 115.700 -0.026 0.000 2.568 12 S HA 0.301 4.771 4.470 0.000 0.000 0.282 12 S C 0.452 175.037 174.600 -0.026 0.000 1.338 12 S CA -0.581 57.599 58.200 -0.033 0.000 1.045 12 S CB 0.185 63.368 63.200 -0.028 0.000 0.873 12 S HN 0.315 nan 8.310 nan 0.000 0.516 13 V N 1.801 121.694 119.914 -0.034 0.000 3.158 13 V HA 0.489 4.609 4.120 0.000 0.000 0.315 13 V C 0.619 176.700 176.094 -0.020 0.000 1.148 13 V CA -1.029 61.257 62.300 -0.024 0.000 1.042 13 V CB 1.929 33.734 31.823 -0.031 0.000 1.101 13 V HN 1.049 nan 8.190 nan 0.000 0.448 14 N N 0.141 118.836 118.700 -0.009 0.000 2.171 14 N HA 0.159 4.899 4.740 0.000 0.000 0.212 14 N C -0.325 175.190 175.510 0.009 0.000 1.184 14 N CA -0.119 52.931 53.050 -0.001 0.000 0.888 14 N CB 0.816 39.305 38.487 0.003 0.000 1.038 14 N HN 0.666 nan 8.380 nan 0.000 0.517 15 N N 0.603 119.307 118.700 0.006 0.000 2.581 15 N HA 0.158 4.898 4.740 0.000 0.000 0.279 15 N C -1.244 174.267 175.510 0.002 0.000 1.124 15 N CA -0.180 52.883 53.050 0.021 0.000 0.833 15 N CB 1.552 40.054 38.487 0.025 0.000 1.338 15 N HN -0.067 nan 8.380 nan 0.000 0.533 16 S N 2.085 117.785 115.700 0.001 0.000 2.573 16 S HA -0.071 4.399 4.470 0.000 0.000 0.297 16 S C -0.086 174.475 174.600 -0.065 0.000 1.280 16 S CA 0.305 58.467 58.200 -0.063 0.000 1.061 16 S CB 0.188 63.354 63.200 -0.056 0.000 0.812 16 S HN 0.541 nan 8.310 nan 0.000 0.500 17 Q N 1.296 121.049 119.800 -0.080 0.000 2.462 17 Q HA 0.691 5.031 4.340 0.000 0.000 0.285 17 Q C -1.583 174.408 176.000 -0.015 0.000 1.035 17 Q CA -1.138 54.645 55.803 -0.032 0.000 0.799 17 Q CB 1.232 29.965 28.738 -0.008 0.000 1.452 17 Q HN 0.434 nan 8.270 nan 0.000 0.404 18 L N 1.801 123.032 121.223 0.013 0.000 2.257 18 L HA 0.412 4.752 4.340 0.000 0.000 0.290 18 L C -1.179 175.671 176.870 -0.034 0.000 1.044 18 L CA -0.475 54.374 54.840 0.016 0.000 0.810 18 L CB 1.603 43.664 42.059 0.003 0.000 1.193 18 L HN 0.618 nan 8.230 nan 0.000 0.425 19 V N 6.245 126.132 119.914 -0.045 0.000 2.470 19 V HA 0.197 4.317 4.120 0.000 0.000 0.276 19 V C 0.074 176.082 176.094 -0.143 0.000 1.040 19 V CA -0.434 61.834 62.300 -0.054 0.000 1.008 19 V CB 1.160 32.936 31.823 -0.078 0.000 0.990 19 V HN 0.505 nan 8.190 nan 0.000 0.477 20 V N 4.671 124.416 119.914 -0.282 0.000 2.275 20 V HA 0.300 4.420 4.120 0.000 0.000 0.272 20 V C 0.375 176.321 176.094 -0.246 0.000 1.028 20 V CA 0.048 62.093 62.300 -0.425 0.000 0.810 20 V CB 1.329 32.546 31.823 -1.009 0.000 1.043 20 V HN 0.858 nan 8.190 nan 0.000 0.453 21 S N 4.912 120.543 115.700 -0.115 0.000 2.426 21 S HA 0.623 5.093 4.470 0.000 0.000 0.236 21 S C -0.442 174.130 174.600 -0.045 0.000 1.368 21 S CA -0.471 57.708 58.200 -0.036 0.000 1.154 21 S CB 0.513 63.648 63.200 -0.109 0.000 1.037 21 S HN 0.711 nan 8.310 nan 0.000 0.481 22 V N 1.692 121.604 119.914 -0.003 0.000 3.113 22 V HA 1.077 5.197 4.120 0.000 0.000 0.316 22 V C -0.069 176.002 176.094 -0.039 0.000 1.125 22 V CA -0.975 61.311 62.300 -0.023 0.000 1.026 22 V CB 1.330 33.194 31.823 0.069 0.000 1.080 22 V HN 0.737 nan 8.190 nan 0.000 0.444 23 A N 0.504 123.241 122.820 -0.138 0.000 2.387 23 A HA 1.021 5.341 4.320 0.000 0.000 0.303 23 A C 0.060 177.625 177.584 -0.031 0.000 1.145 23 A CA -0.321 51.648 52.037 -0.112 0.000 0.801 23 A CB 1.497 20.364 19.000 -0.222 0.000 1.342 23 A HN 1.959 nan 8.150 nan 0.000 0.440 24 G N -0.655 108.146 108.800 0.001 0.000 2.454 24 G HA2 0.579 4.539 3.960 0.000 0.000 0.329 24 G HA3 0.579 4.539 3.960 0.000 0.000 0.329 24 G C -0.844 174.068 174.900 0.021 0.000 1.177 24 G CA -0.401 44.695 45.100 -0.007 0.000 0.951 24 G HN 0.755 nan 8.290 nan 0.000 0.485 25 T N 0.632 115.185 114.554 -0.001 0.000 2.815 25 T HA 0.364 4.714 4.350 0.000 0.000 0.289 25 T C 0.023 174.671 174.700 -0.085 0.000 1.000 25 T CA -0.404 61.675 62.100 -0.034 0.000 0.958 25 T CB 1.596 70.437 68.868 -0.046 0.000 0.944 25 T HN 0.370 nan 8.240 nan 0.000 0.442 26 V N 4.379 124.226 119.914 -0.112 0.000 2.450 26 V HA 0.068 4.188 4.120 0.000 0.000 0.281 26 V C 1.125 177.208 176.094 -0.017 0.000 1.019 26 V CA -0.503 61.753 62.300 -0.074 0.000 1.062 26 V CB -0.386 31.416 31.823 -0.035 0.000 0.979 26 V HN 0.943 nan 8.190 nan 0.000 0.477 27 E N 5.017 125.218 120.200 0.001 0.000 2.452 27 E HA 0.341 4.691 4.350 0.000 0.000 0.261 27 E C 1.082 177.693 176.600 0.018 0.000 0.987 27 E CA 0.444 56.847 56.400 0.005 0.000 0.926 27 E CB 0.512 30.218 29.700 0.009 0.000 0.934 27 E HN 0.910 nan 8.360 nan 0.000 0.452 28 G N 3.279 112.085 108.800 0.010 0.000 4.391 28 G HA2 -0.417 3.543 3.960 0.000 0.000 0.210 28 G HA3 -0.417 3.543 3.960 0.000 0.000 0.210 28 G C 1.105 176.012 174.900 0.011 0.000 1.547 28 G CA 0.733 45.842 45.100 0.015 0.000 1.103 28 G HN 0.958 nan 8.290 nan 0.000 0.637 29 T N -0.942 113.622 114.554 0.017 0.000 3.043 29 T HA 0.167 4.517 4.350 0.000 0.000 0.263 29 T C 1.281 175.979 174.700 -0.004 0.000 1.094 29 T CA 1.326 63.434 62.100 0.012 0.000 1.127 29 T CB -0.175 68.709 68.868 0.026 0.000 0.905 29 T HN 1.213 nan 8.240 nan 0.000 0.490 30 N N 2.259 120.950 118.700 -0.015 0.000 2.741 30 N HA -0.149 4.591 4.740 0.000 0.000 0.250 30 N C -0.254 175.234 175.510 -0.036 0.000 1.115 30 N CA 1.097 54.126 53.050 -0.036 0.000 0.724 30 N CB -1.457 37.006 38.487 -0.040 0.000 1.090 30 N HN 0.916 nan 8.380 nan 0.000 0.558 31 Q N -0.342 119.442 119.800 -0.026 0.000 2.259 31 Q HA 0.463 4.803 4.340 0.000 0.000 0.249 31 Q C -0.747 175.234 176.000 -0.031 0.000 0.914 31 Q CA -0.487 55.304 55.803 -0.020 0.000 0.904 31 Q CB 1.137 29.872 28.738 -0.005 0.000 1.213 31 Q HN -0.061 nan 8.270 nan 0.000 0.428 32 D N 2.007 122.406 120.400 -0.001 0.000 2.389 32 D HA 0.319 4.959 4.640 0.000 0.000 0.247 32 D C -0.742 175.543 176.300 -0.025 0.000 1.128 32 D CA 0.070 54.085 54.000 0.025 0.000 0.884 32 D CB 0.679 41.519 40.800 0.066 0.000 1.194 32 D HN 0.447 nan 8.370 nan 0.000 0.441 33 I N 1.922 122.460 120.570 -0.053 0.000 2.411 33 I HA 0.119 4.289 4.170 0.000 0.000 0.284 33 I C -0.188 175.908 176.117 -0.035 0.000 1.012 33 I CA -0.539 60.708 61.300 -0.088 0.000 1.119 33 I CB 1.467 39.315 38.000 -0.253 0.000 1.261 33 I HN 0.081 nan 8.210 nan 0.000 0.448 34 S N 6.597 122.293 115.700 -0.006 0.000 2.523 34 S HA 0.484 4.954 4.470 0.000 0.000 0.275 34 S C -0.472 174.152 174.600 0.040 0.000 1.281 34 S CA -0.367 57.843 58.200 0.015 0.000 1.050 34 S CB 1.138 64.349 63.200 0.018 0.000 0.937 34 S HN 0.375 nan 8.310 nan 0.000 0.492 35 L N 3.522 124.786 121.223 0.067 0.000 2.362 35 L HA 0.619 4.959 4.340 0.000 0.000 0.275 35 L C -0.519 176.436 176.870 0.141 0.000 0.998 35 L CA -0.877 54.028 54.840 0.109 0.000 0.820 35 L CB 1.465 43.606 42.059 0.135 0.000 1.270 35 L HN 0.421 nan 8.230 nan 0.000 0.415 36 K N 4.293 124.772 120.400 0.132 0.000 2.447 36 K HA 0.204 4.524 4.320 0.000 0.000 0.281 36 K C -0.502 176.206 176.600 0.180 0.000 1.031 36 K CA 0.034 56.396 56.287 0.124 0.000 1.019 36 K CB -0.161 32.366 32.500 0.046 0.000 0.918 36 K HN 0.445 nan 8.250 nan 0.000 0.476 37 F N 4.692 124.707 119.950 0.108 0.000 2.545 37 F HA 0.399 4.926 4.527 0.000 0.000 0.348 37 F C -0.262 175.648 175.800 0.183 0.000 1.163 37 F CA -0.602 57.450 58.000 0.088 0.000 1.331 37 F CB 0.055 39.044 39.000 -0.017 0.000 1.138 37 F HN 0.424 nan 8.300 nan 0.000 0.602 38 F N -0.744 119.234 119.950 0.047 0.000 2.706 38 F HA 0.841 5.368 4.527 0.000 0.000 0.328 38 F C -1.441 174.422 175.800 0.105 0.000 1.123 38 F CA -1.545 56.417 58.000 -0.064 0.000 0.978 38 F CB 1.204 40.178 39.000 -0.044 0.000 1.404 38 F HN 0.519 nan 8.300 nan 0.000 0.497 39 E N 0.738 121.092 120.200 0.256 0.000 2.277 39 E HA 0.704 5.054 4.350 0.000 0.000 0.266 39 E C -1.363 175.366 176.600 0.215 0.000 0.901 39 E CA -0.796 55.688 56.400 0.141 0.000 0.782 39 E CB 3.115 32.888 29.700 0.121 0.000 1.228 39 E HN 0.554 nan 8.360 nan 0.000 0.424 40 I N 1.148 121.786 120.570 0.114 0.000 2.533 40 I HA 0.265 4.435 4.170 0.000 0.000 0.290 40 I C -0.683 175.471 176.117 0.062 0.000 1.056 40 I CA -0.833 60.539 61.300 0.120 0.000 1.057 40 I CB 1.868 39.940 38.000 0.120 0.000 1.240 40 I HN 0.401 nan 8.210 nan 0.000 0.423 41 D N 6.022 126.457 120.400 0.058 0.000 2.264 41 D HA 0.543 5.183 4.640 0.000 0.000 0.249 41 D C -0.849 175.464 176.300 0.022 0.000 1.070 41 D CA -0.092 53.929 54.000 0.036 0.000 0.912 41 D CB 1.764 42.590 40.800 0.042 0.000 1.193 41 D HN 0.267 nan 8.370 nan 0.000 0.427 42 L N 1.093 122.315 121.223 -0.002 0.000 2.346 42 L HA 0.509 4.849 4.340 0.000 0.000 0.274 42 L C -0.183 176.761 176.870 0.123 0.000 1.007 42 L CA -0.623 54.200 54.840 -0.028 0.000 0.818 42 L CB 2.172 44.052 42.059 -0.298 0.000 1.284 42 L HN 0.408 nan 8.230 nan 0.000 0.424 43 T N -1.527 113.175 114.554 0.246 0.000 3.867 43 T HA 0.502 4.852 4.350 0.000 0.000 0.308 43 T C -0.483 174.329 174.700 0.187 0.000 0.716 43 T CA -0.170 62.079 62.100 0.248 0.000 1.031 43 T CB 1.174 70.114 68.868 0.119 0.000 1.062 43 T HN 0.740 nan 8.240 nan 0.000 0.482 44 S N 1.971 117.755 115.700 0.140 0.000 7.136 44 S HA 0.452 4.922 4.470 0.000 0.000 0.083 44 S C -1.188 173.330 174.600 -0.136 0.000 1.523 44 S CA 0.363 58.565 58.200 0.003 0.000 0.937 44 S CB -0.250 62.989 63.200 0.066 0.000 0.998 44 S HN 1.353 nan 8.310 nan 0.000 0.529 70 M N 2.953 122.585 119.600 0.053 0.000 2.255 70 M HA 0.179 4.659 4.480 0.000 0.000 0.356 70 M C -2.054 174.283 176.300 0.062 0.000 1.338 70 M CA -0.177 55.154 55.300 0.052 0.000 0.962 70 M CB 0.154 32.783 32.600 0.048 0.000 1.877 70 M HN 0.495 nan 8.290 nan 0.000 0.463 71 P HA -0.084 nan 4.420 nan 0.000 0.271 71 P C -0.312 177.070 177.300 0.136 0.000 1.238 71 P CA 0.271 63.437 63.100 0.111 0.000 0.794 71 P CB 0.275 32.021 31.700 0.075 0.000 0.959 72 H N -0.654 118.416 119.070 -0.000 0.000 2.553 72 H HA 0.042 4.598 4.556 0.000 0.000 0.269 72 H C 0.511 175.807 175.328 -0.053 0.000 1.011 72 H CA 0.466 56.499 56.048 -0.024 0.000 1.150 72 H CB 0.328 30.084 29.762 -0.011 0.000 1.339 72 H HN 0.223 nan 8.280 nan 0.000 0.604 73 K N 1.776 122.223 120.400 0.077 0.000 2.530 73 K HA 0.254 4.574 4.320 0.000 0.000 0.230 73 K C -0.867 175.744 176.600 0.020 0.000 1.002 73 K CA -0.344 55.962 56.287 0.031 0.000 1.014 73 K CB 0.434 32.956 32.500 0.038 0.000 1.286 73 K HN 0.090 nan 8.250 nan 0.000 0.480 74 L N 2.598 123.816 121.223 -0.008 0.000 2.436 74 L HA 0.293 4.633 4.340 0.000 0.000 0.265 74 L C 0.334 177.220 176.870 0.027 0.000 1.168 74 L CA -0.473 54.369 54.840 0.005 0.000 0.815 74 L CB 0.709 42.753 42.059 -0.025 0.000 1.109 74 L HN 0.453 nan 8.230 nan 0.000 0.462 75 E N 1.953 122.182 120.200 0.049 0.000 2.176 75 E HA 0.140 4.490 4.350 0.000 0.000 0.267 75 E C 0.195 176.853 176.600 0.097 0.000 0.893 75 E CA -0.460 55.977 56.400 0.062 0.000 0.761 75 E CB 2.161 31.893 29.700 0.054 0.000 1.133 75 E HN 0.437 nan 8.360 nan 0.000 0.409 76 K N 2.674 123.145 120.400 0.118 0.000 2.032 76 K HA -0.285 4.035 4.320 0.000 0.000 0.218 76 K C 1.627 178.321 176.600 0.158 0.000 1.054 76 K CA 2.098 58.505 56.287 0.200 0.000 0.941 76 K CB -0.055 32.559 32.500 0.191 0.000 0.720 76 K HN 0.496 nan 8.250 nan 0.000 0.449 77 A N 1.229 124.104 122.820 0.091 0.000 2.024 77 A HA -0.211 4.109 4.320 0.000 0.000 0.220 77 A C 1.653 179.266 177.584 0.048 0.000 1.164 77 A CA 2.086 54.152 52.037 0.050 0.000 0.643 77 A CB -0.471 18.552 19.000 0.038 0.000 0.806 77 A HN 0.454 nan 8.150 nan 0.000 0.451 78 D N 0.057 120.498 120.400 0.069 0.000 2.091 78 D HA -0.081 4.559 4.640 0.000 0.000 0.199 78 D C 2.032 178.387 176.300 0.091 0.000 0.980 78 D CA 1.057 55.098 54.000 0.069 0.000 0.831 78 D CB -0.419 40.422 40.800 0.068 0.000 0.987 78 D HN 0.442 nan 8.370 nan 0.000 0.460 79 L N 0.594 121.900 121.223 0.138 0.000 2.013 79 L HA -0.194 4.146 4.340 0.000 0.000 0.212 79 L C 2.653 179.596 176.870 0.123 0.000 1.073 79 L CA 0.885 55.845 54.840 0.200 0.000 0.753 79 L CB -0.502 41.768 42.059 0.352 0.000 0.890 79 L HN 0.054 nan 8.230 nan 0.000 0.432 80 L N -0.372 120.845 121.223 -0.010 0.000 2.127 80 L HA -0.249 4.091 4.340 0.000 0.000 0.211 80 L C 2.662 179.502 176.870 -0.050 0.000 1.089 80 L CA 1.316 56.053 54.840 -0.171 0.000 0.757 80 L CB -0.460 41.443 42.059 -0.260 0.000 0.899 80 L HN 0.284 nan 8.230 nan 0.000 0.434 81 K N -0.029 120.372 120.400 0.002 0.000 2.103 81 K HA -0.115 4.205 4.320 0.000 0.000 0.204 81 K C 2.178 178.792 176.600 0.022 0.000 1.052 81 K CA 1.028 57.322 56.287 0.012 0.000 0.945 81 K CB 0.009 32.520 32.500 0.019 0.000 0.722 81 K HN 0.266 nan 8.250 nan 0.000 0.443 82 A N 1.370 124.229 122.820 0.065 0.000 1.858 82 A HA -0.144 4.176 4.320 0.000 0.000 0.216 82 A C 2.038 179.636 177.584 0.024 0.000 1.190 82 A CA 1.391 53.469 52.037 0.069 0.000 0.617 82 A CB -0.629 18.502 19.000 0.218 0.000 0.827 82 A HN 0.276 nan 8.150 nan 0.000 0.443 83 I N -0.505 120.168 120.570 0.172 0.000 2.194 83 I HA -0.334 3.836 4.170 0.000 0.000 0.246 83 I C 2.795 178.940 176.117 0.047 0.000 1.093 83 I CA 2.027 63.439 61.300 0.186 0.000 1.355 83 I CB -0.350 37.746 38.000 0.160 0.000 1.046 83 I HN 0.491 nan 8.210 nan 0.000 0.413 84 Q N 1.225 121.036 119.800 0.019 0.000 2.170 84 Q HA -0.258 4.082 4.340 0.000 0.000 0.203 84 Q C 1.980 177.991 176.000 0.019 0.000 0.976 84 Q CA 1.856 57.677 55.803 0.030 0.000 0.858 84 Q CB -0.175 28.582 28.738 0.031 0.000 0.907 84 Q HN 0.519 nan 8.270 nan 0.000 0.433 85 E N -0.745 119.435 120.200 -0.034 0.000 2.072 85 E HA -0.239 4.111 4.350 0.000 0.000 0.191 85 E C 1.918 178.455 176.600 -0.105 0.000 0.985 85 E CA 1.033 57.393 56.400 -0.067 0.000 0.801 85 E CB -0.002 29.642 29.700 -0.093 0.000 0.750 85 E HN 0.357 nan 8.360 nan 0.000 0.452 86 Q N 0.106 119.784 119.800 -0.204 0.000 2.167 86 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 86 Q C 1.941 177.908 176.000 -0.054 0.000 0.970 86 Q CA 0.700 56.350 55.803 -0.254 0.000 0.855 86 Q CB -0.072 28.320 28.738 -0.578 0.000 0.911 86 Q HN 0.254 nan 8.270 nan 0.000 0.438 87 L N 0.031 121.267 121.223 0.021 0.000 2.093 87 L HA -0.076 4.265 4.340 0.000 0.000 0.208 87 L C 1.716 178.689 176.870 0.172 0.000 1.085 87 L CA 1.467 56.378 54.840 0.118 0.000 0.755 87 L CB -0.259 41.885 42.059 0.141 0.000 0.904 87 L HN 0.448 nan 8.230 nan 0.000 0.435 88 I N -4.760 115.891 120.570 0.134 0.000 3.883 88 I HA 0.256 4.426 4.170 0.000 0.000 0.326 88 I C 1.776 177.967 176.117 0.123 0.000 1.283 88 I CA 0.620 62.026 61.300 0.177 0.000 1.161 88 I CB -0.503 37.534 38.000 0.061 0.000 1.012 88 I HN 0.055 nan 8.210 nan 0.000 0.421 89 A N 1.499 124.352 122.820 0.056 0.000 2.218 89 A HA 0.169 4.489 4.320 0.000 0.000 0.209 89 A C 1.273 178.876 177.584 0.032 0.000 1.168 89 A CA 0.348 52.394 52.037 0.015 0.000 0.804 89 A CB -0.699 18.275 19.000 -0.043 0.000 0.834 89 A HN 0.606 nan 8.150 nan 0.000 0.482 90 N N -0.415 118.340 118.700 0.092 0.000 2.235 90 N HA 0.220 4.960 4.740 0.000 0.000 0.231 90 N C -0.932 174.726 175.510 0.247 0.000 1.177 90 N CA -0.245 52.895 53.050 0.150 0.000 0.874 90 N CB 1.395 39.987 38.487 0.175 0.000 1.097 90 N HN 0.100 nan 8.380 nan 0.000 0.518 91 V N 2.283 122.301 119.914 0.173 0.000 2.439 91 V HA 0.066 4.186 4.120 0.000 0.000 0.271 91 V C 0.046 176.189 176.094 0.082 0.000 1.040 91 V CA -0.032 62.361 62.300 0.154 0.000 1.002 91 V CB -0.264 31.607 31.823 0.081 0.000 1.000 91 V HN 0.276 nan 8.190 nan 0.000 0.477 92 H N 2.088 121.150 119.070 -0.014 0.000 2.508 92 H HA 0.351 4.907 4.556 0.000 0.000 0.344 92 H C 1.479 176.777 175.328 -0.049 0.000 1.192 92 H CA -0.254 55.783 56.048 -0.019 0.000 1.290 92 H CB 1.055 30.815 29.762 -0.004 0.000 1.571 92 H HN 0.551 nan 8.280 nan 0.000 0.555 93 S N 0.552 116.297 115.700 0.074 0.000 2.399 93 S HA -0.250 4.220 4.470 0.000 0.000 0.235 93 S C 1.596 176.193 174.600 -0.004 0.000 1.063 93 S CA 1.909 60.116 58.200 0.012 0.000 1.070 93 S CB -0.189 63.023 63.200 0.019 0.000 0.904 93 S HN 0.616 nan 8.310 nan 0.000 0.456 94 N N 1.043 119.759 118.700 0.027 0.000 2.446 94 N HA 0.038 4.778 4.740 0.000 0.000 0.179 94 N C -0.507 174.996 175.510 -0.012 0.000 1.054 94 N CA 0.542 53.594 53.050 0.002 0.000 0.905 94 N CB -0.109 38.384 38.487 0.010 0.000 0.973 94 N HN 0.445 nan 8.380 nan 0.000 0.448 95 D N 0.886 121.285 120.400 -0.003 0.000 2.283 95 D HA 0.195 4.835 4.640 0.000 0.000 0.248 95 D C -0.142 176.075 176.300 -0.138 0.000 1.072 95 D CA -0.151 53.846 54.000 -0.004 0.000 0.929 95 D CB 0.881 41.724 40.800 0.073 0.000 1.182 95 D HN 0.129 nan 8.370 nan 0.000 0.433 96 D N -0.424 119.873 120.400 -0.172 0.000 2.385 96 D HA 0.282 4.922 4.640 0.000 0.000 0.254 96 D C -0.572 175.468 176.300 -0.434 0.000 1.053 96 D CA -0.615 53.149 54.000 -0.393 0.000 0.992 96 D CB 0.220 40.778 40.800 -0.403 0.000 1.145 96 D HN 0.202 nan 8.370 nan 0.000 0.523 97 Y N -0.480 119.674 120.300 -0.243 0.000 2.309 97 Y HA 0.411 4.961 4.550 0.000 0.000 0.327 97 Y C -0.354 175.381 175.900 -0.276 0.000 1.172 97 Y CA -0.340 57.707 58.100 -0.088 0.000 1.280 97 Y CB 0.379 38.881 38.460 0.071 0.000 1.234 97 Y HN 0.200 nan 8.280 nan 0.000 0.512 98 F N 0.778 120.925 119.950 0.327 0.000 2.551 98 F HA 0.319 4.846 4.527 0.000 0.000 0.316 98 F C -0.044 175.638 175.800 -0.196 0.000 1.089 98 F CA -1.363 56.668 58.000 0.052 0.000 0.915 98 F CB 1.806 40.828 39.000 0.037 0.000 1.186 98 F HN 0.401 nan 8.300 nan 0.000 0.456 99 E N 2.673 122.632 120.200 -0.402 0.000 2.134 99 E HA 0.448 4.798 4.350 0.000 0.000 0.278 99 E C -1.267 175.191 176.600 -0.237 0.000 0.959 99 E CA -0.580 55.380 56.400 -0.733 0.000 0.783 99 E CB 1.289 30.257 29.700 -1.219 0.000 1.095 99 E HN 0.445 nan 8.360 nan 0.000 0.399 100 V N 6.895 126.730 119.914 -0.132 0.000 2.529 100 V HA -0.035 4.085 4.120 0.000 0.000 0.292 100 V C 1.227 177.256 176.094 -0.110 0.000 1.028 100 V CA 0.627 62.868 62.300 -0.097 0.000 1.074 100 V CB 0.569 32.336 31.823 -0.092 0.000 0.958 100 V HN 0.815 nan 8.190 nan 0.000 0.481 101 I N 2.190 122.702 120.570 -0.096 0.000 2.729 101 I HA 0.246 4.416 4.170 0.000 0.000 0.256 101 I C 0.597 176.668 176.117 -0.077 0.000 1.115 101 I CA 0.724 61.980 61.300 -0.073 0.000 1.446 101 I CB 0.421 38.393 38.000 -0.047 0.000 1.176 101 I HN 0.749 nan 8.210 nan 0.000 0.446 102 D N -1.851 118.488 120.400 -0.102 0.000 2.993 102 D HA 0.145 4.785 4.640 0.000 0.000 0.284 102 D C -1.345 174.903 176.300 -0.087 0.000 1.172 102 D CA -0.655 53.278 54.000 -0.110 0.000 0.729 102 D CB 0.514 41.308 40.800 -0.009 0.000 1.270 102 D HN -0.247 nan 8.370 nan 0.000 0.436 103 F N 1.163 121.130 119.950 0.029 0.000 2.459 103 F HA 0.569 5.096 4.527 -0.000 0.000 0.346 103 F C 1.379 177.200 175.800 0.035 0.000 1.128 103 F CA 0.290 58.310 58.000 0.034 0.000 1.268 103 F CB 0.746 39.764 39.000 0.030 0.000 1.161 103 F HN 0.363 nan 8.300 nan 0.000 0.583 104 A N 1.589 124.574 122.820 0.275 0.000 2.332 104 A HA 0.311 4.631 4.320 0.000 0.000 0.258 104 A C 1.105 178.773 177.584 0.140 0.000 1.087 104 A CA -0.263 51.869 52.037 0.159 0.000 0.802 104 A CB 0.057 19.141 19.000 0.140 0.000 1.042 104 A HN 0.797 nan 8.150 nan 0.000 0.489 105 S N 0.194 115.947 115.700 0.088 0.000 2.493 105 S HA -0.142 4.328 4.470 0.000 0.000 0.243 105 S C 1.456 176.089 174.600 0.055 0.000 0.991 105 S CA 1.215 59.454 58.200 0.066 0.000 0.957 105 S CB -0.257 62.972 63.200 0.048 0.000 0.756 105 S HN 0.830 nan 8.310 nan 0.000 0.521 106 D N 2.170 122.616 120.400 0.076 0.000 2.144 106 D HA -0.013 4.627 4.640 0.000 0.000 0.200 106 D C 0.909 177.233 176.300 0.041 0.000 0.978 106 D CA 0.508 54.561 54.000 0.088 0.000 0.833 106 D CB -0.264 40.649 40.800 0.189 0.000 0.961 106 D HN 0.374 nan 8.370 nan 0.000 0.470 107 A N 0.068 122.898 122.820 0.017 0.000 2.580 107 A HA 0.257 4.577 4.320 0.000 0.000 0.244 107 A C 0.001 177.468 177.584 -0.196 0.000 1.045 107 A CA 0.709 52.667 52.037 -0.132 0.000 0.761 107 A CB 0.099 18.886 19.000 -0.355 0.000 0.962 107 A HN 0.215 nan 8.150 nan 0.000 0.512 108 T N 2.919 117.353 114.554 -0.200 0.000 2.993 108 T HA 0.509 4.859 4.350 0.000 0.000 0.312 108 T C -0.509 174.075 174.700 -0.194 0.000 1.115 108 T CA -0.262 61.716 62.100 -0.203 0.000 1.027 108 T CB 1.034 69.816 68.868 -0.143 0.000 1.116 108 T HN 0.484 nan 8.240 nan 0.000 0.464 109 I N 3.500 123.950 120.570 -0.201 0.000 2.354 109 I HA 0.522 4.692 4.170 0.000 0.000 0.292 109 I C 0.531 176.635 176.117 -0.022 0.000 0.989 109 I CA -0.573 60.647 61.300 -0.133 0.000 1.188 109 I CB 1.718 39.609 38.000 -0.181 0.000 1.342 109 I HN 0.762 nan 8.210 nan 0.000 0.457 110 T N 0.759 115.343 114.554 0.051 0.000 2.887 110 T HA 0.573 4.923 4.350 0.000 0.000 0.292 110 T C -0.718 174.161 174.700 0.298 0.000 1.087 110 T CA -0.966 61.231 62.100 0.162 0.000 1.009 110 T CB 2.236 71.135 68.868 0.052 0.000 1.203 110 T HN 0.518 nan 8.240 nan 0.000 0.518 111 D N -0.408 120.221 120.400 0.382 0.000 2.529 111 D HA 0.251 4.891 4.640 0.000 0.000 0.273 111 D C 1.425 177.784 176.300 0.098 0.000 1.197 111 D CA -1.140 53.056 54.000 0.326 0.000 1.070 111 D CB 0.610 41.670 40.800 0.433 0.000 1.134 111 D HN 0.749 nan 8.370 nan 0.000 0.590 112 R N -0.461 120.039 120.500 -0.000 0.000 2.241 112 R HA -0.068 4.272 4.340 0.000 0.000 0.224 112 R C 0.170 176.469 176.300 -0.003 0.000 1.101 112 R CA 0.956 57.039 56.100 -0.029 0.000 0.995 112 R CB -0.383 29.878 30.300 -0.065 0.000 0.870 112 R HN 0.290 nan 8.270 nan 0.000 0.463 113 N N -0.183 118.534 118.700 0.028 0.000 2.299 113 N HA 0.069 4.809 4.740 0.000 0.000 0.187 113 N C 0.764 176.285 175.510 0.019 0.000 1.099 113 N CA 1.024 54.087 53.050 0.020 0.000 0.867 113 N CB 1.244 39.747 38.487 0.028 0.000 0.974 113 N HN 0.526 nan 8.380 nan 0.000 0.477 114 G N 1.288 110.106 108.800 0.030 0.000 2.176 114 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 114 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 114 G C 0.105 175.007 174.900 0.003 0.000 0.986 114 G CA 0.008 45.116 45.100 0.012 0.000 0.643 114 G HN 0.422 nan 8.290 nan 0.000 0.522 115 K N 1.082 121.493 120.400 0.018 0.000 2.412 115 K HA 0.485 4.805 4.320 0.000 0.000 0.281 115 K C 0.348 176.874 176.600 -0.123 0.000 1.027 115 K CA -0.385 55.869 56.287 -0.054 0.000 0.989 115 K CB 0.698 33.161 32.500 -0.061 0.000 0.935 115 K HN 0.037 nan 8.250 nan 0.000 0.475 116 V N 5.360 125.134 119.914 -0.235 0.000 2.567 116 V HA 0.192 4.312 4.120 0.000 0.000 0.289 116 V C -0.740 174.933 176.094 -0.701 0.000 1.049 116 V CA -0.575 61.481 62.300 -0.407 0.000 0.969 116 V CB 0.621 32.102 31.823 -0.570 0.000 0.995 116 V HN 0.614 nan 8.190 nan 0.000 0.471 117 Y N 3.672 123.672 120.300 -0.500 0.000 2.330 117 Y HA 0.619 5.169 4.550 -0.000 0.000 0.336 117 Y C -0.178 175.409 175.900 -0.521 0.000 1.036 117 Y CA -0.600 57.279 58.100 -0.368 0.000 1.125 117 Y CB 1.184 39.468 38.460 -0.293 0.000 1.194 117 Y HN 0.465 nan 8.280 nan 0.000 0.469 118 F N 1.351 121.304 119.950 0.005 0.000 2.458 118 F HA 0.724 5.251 4.527 -0.000 0.000 0.330 118 F C 0.480 176.278 175.800 -0.004 0.000 1.082 118 F CA -1.155 56.837 58.000 -0.015 0.000 0.995 118 F CB 1.111 40.090 39.000 -0.035 0.000 1.170 118 F HN 0.530 nan 8.300 nan 0.000 0.478 119 A N 1.670 124.584 122.820 0.156 0.000 2.332 119 A HA 0.401 4.721 4.320 0.000 0.000 0.258 119 A C -0.110 177.531 177.584 0.095 0.000 1.087 119 A CA -0.556 51.535 52.037 0.090 0.000 0.802 119 A CB 0.238 19.270 19.000 0.054 0.000 1.042 119 A HN 0.716 nan 8.150 nan 0.000 0.489 120 D N -0.212 120.227 120.400 0.065 0.000 2.469 120 D HA 0.214 4.854 4.640 0.000 0.000 0.278 120 D C 1.095 177.422 176.300 0.044 0.000 1.231 120 D CA -0.326 53.704 54.000 0.050 0.000 1.075 120 D CB 0.388 41.212 40.800 0.040 0.000 1.121 120 D HN 0.514 nan 8.370 nan 0.000 0.571 121 K N 0.171 120.590 120.400 0.032 0.000 2.097 121 K HA -0.093 4.227 4.320 0.000 0.000 0.205 121 K C 0.999 177.620 176.600 0.034 0.000 1.050 121 K CA 0.925 57.230 56.287 0.030 0.000 0.938 121 K CB -0.034 32.478 32.500 0.021 0.000 0.718 121 K HN 0.434 nan 8.250 nan 0.000 0.442 122 D N 0.163 120.583 120.400 0.033 0.000 2.332 122 D HA -0.034 4.606 4.640 0.000 0.000 0.244 122 D C 0.865 177.191 176.300 0.044 0.000 1.136 122 D CA 0.723 54.745 54.000 0.035 0.000 0.884 122 D CB -0.250 40.568 40.800 0.030 0.000 0.906 122 D HN 0.294 nan 8.370 nan 0.000 0.520 123 G N -0.017 108.813 108.800 0.050 0.000 2.179 123 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 123 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 123 G C 0.054 174.988 174.900 0.058 0.000 1.010 123 G CA 0.396 45.533 45.100 0.062 0.000 0.736 123 G HN 0.436 nan 8.290 nan 0.000 0.513 124 S N -0.664 115.064 115.700 0.046 0.000 2.462 124 S HA 0.642 5.112 4.470 0.000 0.000 0.294 124 S C 0.301 174.917 174.600 0.028 0.000 1.144 124 S CA -0.590 57.632 58.200 0.037 0.000 1.088 124 S CB 2.441 65.662 63.200 0.034 0.000 1.009 124 S HN 0.608 nan 8.310 nan 0.000 0.484 125 V N 3.044 122.961 119.914 0.006 0.000 2.472 125 V HA 0.521 4.641 4.120 0.000 0.000 0.290 125 V C 0.240 176.312 176.094 -0.037 0.000 1.037 125 V CA -0.552 61.738 62.300 -0.017 0.000 0.908 125 V CB 1.736 33.516 31.823 -0.072 0.000 0.985 125 V HN 0.842 nan 8.190 nan 0.000 0.454 126 T N 6.144 120.685 114.554 -0.022 0.000 2.786 126 T HA 0.663 5.014 4.350 0.000 0.000 0.283 126 T C -0.504 174.142 174.700 -0.091 0.000 0.992 126 T CA -0.255 61.829 62.100 -0.027 0.000 0.954 126 T CB 0.712 69.595 68.868 0.025 0.000 0.934 126 T HN 0.392 nan 8.240 nan 0.000 0.440 127 L N 4.780 125.886 121.223 -0.196 0.000 2.334 127 L HA 0.518 4.858 4.340 0.000 0.000 0.276 127 L C -2.304 174.541 176.870 -0.042 0.000 1.014 127 L CA -2.779 51.798 54.840 -0.438 0.000 0.815 127 L CB 1.294 42.788 42.059 -0.941 0.000 1.268 127 L HN 0.320 nan 8.230 nan 0.000 0.428 128 P HA -0.044 nan 4.420 nan 0.000 0.264 128 P C 0.375 177.911 177.300 0.394 0.000 1.179 128 P CA 0.224 63.457 63.100 0.220 0.000 0.763 128 P CB 0.539 32.403 31.700 0.273 0.000 0.806 129 T N -0.098 114.556 114.554 0.167 0.000 2.814 129 T HA -0.038 4.312 4.350 0.000 0.000 0.254 129 T C 0.620 175.397 174.700 0.128 0.000 1.037 129 T CA 0.621 62.683 62.100 -0.065 0.000 1.143 129 T CB -0.206 68.521 68.868 -0.234 0.000 0.866 129 T HN 0.510 nan 8.240 nan 0.000 0.431 130 Q N 1.794 121.649 119.800 0.093 0.000 2.377 130 Q HA 0.613 4.953 4.340 0.000 0.000 0.271 130 Q C -3.245 172.814 176.000 0.099 0.000 1.077 130 Q CA -2.405 53.449 55.803 0.084 0.000 0.820 130 Q CB 1.059 29.822 28.738 0.042 0.000 1.347 130 Q HN 0.080 nan 8.270 nan 0.000 0.444 131 P HA 0.181 nan 4.420 nan 0.000 0.274 131 P C -0.622 176.707 177.300 0.047 0.000 1.260 131 P CA -0.577 62.552 63.100 0.048 0.000 0.793 131 P CB 0.502 32.217 31.700 0.025 0.000 1.048 132 V N 1.593 121.517 119.914 0.017 0.000 2.583 132 V HA 0.352 4.472 4.120 0.000 0.000 0.287 132 V C 0.474 176.515 176.094 -0.087 0.000 1.051 132 V CA 0.462 62.760 62.300 -0.003 0.000 1.010 132 V CB 0.235 32.060 31.823 0.004 0.000 0.988 132 V HN 0.767 nan 8.190 nan 0.000 0.478 133 Q N 3.456 123.142 119.800 -0.189 0.000 2.919 133 Q HA 0.532 4.872 4.340 0.000 0.000 0.323 133 Q C -1.745 173.965 176.000 -0.484 0.000 0.829 133 Q CA -1.154 54.460 55.803 -0.315 0.000 0.803 133 Q CB 1.881 30.386 28.738 -0.388 0.000 1.423 133 Q HN 0.709 nan 8.270 nan 0.000 0.478 134 E N 0.418 120.312 120.200 -0.511 0.000 2.244 134 E HA 0.720 5.070 4.350 0.000 0.000 0.266 134 E C -1.315 174.888 176.600 -0.662 0.000 0.914 134 E CA -0.800 55.304 56.400 -0.494 0.000 0.794 134 E CB 1.708 31.273 29.700 -0.224 0.000 1.210 134 E HN 0.343 nan 8.360 nan 0.000 0.414 135 F N 0.576 120.444 119.950 -0.136 0.000 2.575 135 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 135 F C -0.450 175.268 175.800 -0.137 0.000 1.056 135 F CA -1.244 56.664 58.000 -0.153 0.000 0.964 135 F CB 1.548 40.406 39.000 -0.237 0.000 1.258 135 F HN 0.356 nan 8.300 nan 0.000 0.484 136 L N 2.698 123.963 121.223 0.071 0.000 2.365 136 L HA 0.723 5.063 4.340 0.000 0.000 0.273 136 L C -1.771 175.067 176.870 -0.053 0.000 1.000 136 L CA -0.784 54.039 54.840 -0.029 0.000 0.819 136 L CB 1.709 43.731 42.059 -0.061 0.000 1.284 136 L HN 0.546 nan 8.230 nan 0.000 0.418 137 L N 4.837 126.006 121.223 -0.089 0.000 2.318 137 L HA 0.780 5.120 4.340 0.000 0.000 0.277 137 L C -0.654 176.156 176.870 -0.101 0.000 1.008 137 L CA 0.313 55.087 54.840 -0.111 0.000 0.846 137 L CB 1.044 43.039 42.059 -0.106 0.000 1.220 137 L HN 0.808 nan 8.230 nan 0.000 0.423 138 S N 2.569 118.208 115.700 -0.102 0.000 2.745 138 S HA 1.063 5.533 4.470 0.000 0.000 0.306 138 S C 0.107 174.659 174.600 -0.080 0.000 1.137 138 S CA -0.394 57.751 58.200 -0.091 0.000 0.900 138 S CB 1.431 64.574 63.200 -0.094 0.000 1.176 138 S HN 1.524 nan 8.310 nan 0.000 0.520 139 G N 0.145 108.886 108.800 -0.099 0.000 2.409 139 G HA2 0.163 4.123 3.960 0.000 0.000 0.421 139 G HA3 0.163 4.123 3.960 0.000 0.000 0.421 139 G C -1.459 173.354 174.900 -0.146 0.000 1.259 139 G CA -0.791 44.272 45.100 -0.063 0.000 1.011 139 G HN 0.999 nan 8.290 nan 0.000 0.497 140 H N -1.835 117.275 119.070 0.067 0.000 2.595 140 H HA 0.751 5.307 4.556 -0.000 0.000 0.346 140 H C -0.052 175.361 175.328 0.143 0.000 1.181 140 H CA -0.393 55.701 56.048 0.076 0.000 1.242 140 H CB 1.925 31.709 29.762 0.036 0.000 1.652 140 H HN 0.483 nan 8.280 nan 0.000 0.548 141 V N 2.012 122.052 119.914 0.210 0.000 2.525 141 V HA 0.314 4.434 4.120 0.000 0.000 0.299 141 V C -0.184 175.936 176.094 0.043 0.000 1.034 141 V CA -0.953 61.410 62.300 0.105 0.000 0.863 141 V CB 1.414 33.240 31.823 0.005 0.000 0.999 141 V HN 0.668 nan 8.190 nan 0.000 0.423 142 R N 3.030 123.543 120.500 0.022 0.000 2.489 142 R HA 0.567 4.907 4.340 0.000 0.000 0.287 142 R C -0.366 175.910 176.300 -0.040 0.000 1.053 142 R CA -0.104 55.993 56.100 -0.005 0.000 1.036 142 R CB 1.046 31.347 30.300 0.001 0.000 0.966 142 R HN 0.660 nan 8.270 nan 0.000 0.432 143 V N -0.162 119.723 119.914 -0.050 0.000 3.147 143 V HA 0.740 4.860 4.120 0.000 0.000 0.306 143 V C -0.955 175.151 176.094 0.020 0.000 1.209 143 V CA -1.364 60.911 62.300 -0.043 0.000 1.023 143 V CB 2.268 34.038 31.823 -0.089 0.000 1.059 143 V HN 0.956 nan 8.190 nan 0.000 0.435 144 R N 0.985 121.537 120.500 0.087 0.000 2.725 144 R HA 0.793 5.133 4.340 0.000 0.000 0.277 144 R C -3.247 173.204 176.300 0.251 0.000 0.987 144 R CA -1.976 54.216 56.100 0.153 0.000 0.901 144 R CB 2.002 32.324 30.300 0.036 0.000 1.207 144 R HN 0.475 nan 8.270 nan 0.000 0.463 145 P HA -0.020 nan 4.420 nan 0.000 0.267 145 P C -1.108 176.169 177.300 -0.038 0.000 1.205 145 P CA 0.063 63.097 63.100 -0.110 0.000 0.765 145 P CB 0.115 31.746 31.700 -0.114 0.000 0.828 146 Y N 3.808 124.059 120.300 -0.082 0.000 2.457 146 Y HA 0.342 4.892 4.550 0.000 0.000 0.341 146 Y C 1.040 176.932 175.900 -0.012 0.000 1.240 146 Y CA 1.161 59.256 58.100 -0.008 0.000 1.437 146 Y CB 0.468 38.943 38.460 0.025 0.000 1.328 146 Y HN 0.333 nan 8.280 nan 0.000 0.588 147 K N 0.000 120.570 120.400 0.284 0.000 2.780 147 K HA 0.000 4.320 4.320 0.000 0.000 0.191 147 K CA 0.000 56.365 56.287 0.129 0.000 0.838 147 K CB 0.000 32.547 32.500 0.079 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543