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 1jzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 E N 0.130 120.344 120.200 0.024 0.000 2.151 2 E HA 0.457 4.798 4.350 -0.015 0.000 0.275 2 E C -0.475 176.148 176.600 0.039 0.000 0.936 2 E CA -0.550 55.851 56.400 0.001 0.000 0.777 2 E CB 0.963 30.657 29.700 -0.010 0.000 1.108 2 E HN 0.345 nan 8.360 nan 0.000 0.401 3 c N 4.062 122.632 118.600 -0.050 0.000 2.336 3 c HA 0.324 4.885 4.570 -0.015 0.000 0.332 3 c C -0.138 173.576 174.090 -0.626 0.000 1.375 3 c CA -0.312 55.965 56.329 -0.087 0.000 1.785 3 c CB -2.239 40.238 42.510 -0.055 0.000 2.407 3 c HN 0.558 nan 8.230 nan 0.000 0.562 4 S N -1.008 114.277 115.700 -0.691 0.000 2.565 4 S HA 0.758 5.219 4.470 -0.015 0.000 0.269 4 S C -1.465 172.796 174.600 -0.565 0.000 1.153 4 S CA -0.610 57.059 58.200 -0.885 0.000 0.835 4 S CB 1.768 64.665 63.200 -0.505 0.000 1.122 4 S HN 0.263 nan 8.310 nan 0.000 0.462 5 V N 0.977 120.579 119.914 -0.520 0.000 2.851 5 V HA 0.555 4.666 4.120 -0.015 0.000 0.307 5 V C -2.068 173.851 176.094 -0.291 0.000 1.129 5 V CA -0.580 61.552 62.300 -0.280 0.000 0.932 5 V CB 2.125 33.863 31.823 -0.143 0.000 1.024 5 V HN 1.045 nan 8.190 nan 0.000 0.426 6 D N 6.447 126.727 120.400 -0.200 0.000 2.274 6 D HA 0.584 5.215 4.640 -0.015 0.000 0.239 6 D C -0.375 175.834 176.300 -0.153 0.000 1.104 6 D CA 0.345 54.243 54.000 -0.171 0.000 0.840 6 D CB 1.662 42.395 40.800 -0.111 0.000 1.100 6 D HN 0.502 nan 8.370 nan 0.000 0.477 7 I N 1.393 121.858 120.570 -0.175 0.000 2.569 7 I HA 0.261 4.422 4.170 -0.015 0.000 0.296 7 I C 0.014 176.127 176.117 -0.007 0.000 1.028 7 I CA -0.850 60.371 61.300 -0.131 0.000 1.082 7 I CB 2.001 39.819 38.000 -0.302 0.000 1.264 7 I HN -0.028 nan 8.210 nan 0.000 0.429 8 Q N 2.869 122.718 119.800 0.082 0.000 2.345 8 Q HA 0.662 4.993 4.340 -0.015 0.000 0.268 8 Q C -0.402 175.720 176.000 0.205 0.000 1.054 8 Q CA -0.841 55.034 55.803 0.120 0.000 0.835 8 Q CB 2.823 31.605 28.738 0.072 0.000 1.339 8 Q HN 0.853 nan 8.270 nan 0.000 0.447 9 G N 1.826 110.674 108.800 0.080 0.000 2.644 9 G HA2 0.420 4.371 3.960 -0.015 0.000 0.300 9 G HA3 0.420 4.371 3.960 -0.015 0.000 0.300 9 G C -0.799 173.916 174.900 -0.309 0.000 1.395 9 G CA -0.464 44.513 45.100 -0.207 0.000 0.964 9 G HN 0.629 nan 8.290 nan 0.000 0.511 10 N N 0.558 119.112 118.700 -0.243 0.000 2.725 10 N HA 0.321 5.052 4.740 -0.015 0.000 0.312 10 N C 0.182 175.696 175.510 0.007 0.000 1.295 10 N CA -0.956 52.026 53.050 -0.113 0.000 0.914 10 N CB 0.911 39.381 38.487 -0.028 0.000 1.177 10 N HN 0.100 nan 8.380 nan 0.000 0.601 11 D N -1.064 119.376 120.400 0.066 0.000 2.371 11 D HA -0.046 4.585 4.640 -0.015 0.000 0.221 11 D C 0.520 176.816 176.300 -0.007 0.000 0.986 11 D CA 0.705 54.743 54.000 0.064 0.000 0.899 11 D CB 0.005 40.846 40.800 0.068 0.000 0.902 11 D HN 0.426 nan 8.370 nan 0.000 0.530 12 Q N -0.332 119.448 119.800 -0.035 0.000 2.365 12 Q HA 0.130 4.461 4.340 -0.015 0.000 0.203 12 Q C 0.949 176.874 176.000 -0.126 0.000 0.929 12 Q CA -0.282 55.483 55.803 -0.063 0.000 0.948 12 Q CB -0.029 28.680 28.738 -0.048 0.000 1.043 12 Q HN 0.324 nan 8.270 nan 0.000 0.505 13 M N 0.706 120.200 119.600 -0.176 0.000 2.297 13 M HA -0.233 4.238 4.480 -0.015 0.000 0.200 13 M C -1.419 174.663 176.300 -0.364 0.000 0.414 13 M CA 0.686 55.777 55.300 -0.348 0.000 0.449 13 M CB -0.441 31.917 32.600 -0.404 0.000 1.436 13 M HN 0.091 nan 8.290 nan 0.000 0.912 14 Q N 0.348 119.940 119.800 -0.347 0.000 2.359 14 Q HA 0.517 4.848 4.340 -0.015 0.000 0.274 14 Q C -1.063 174.788 176.000 -0.248 0.000 1.074 14 Q CA -0.494 55.158 55.803 -0.252 0.000 0.810 14 Q CB 1.818 30.497 28.738 -0.098 0.000 1.342 14 Q HN 0.295 nan 8.270 nan 0.000 0.427 15 F N 2.071 121.989 119.950 -0.054 0.000 2.378 15 F HA 0.176 4.697 4.527 -0.010 0.000 0.325 15 F C 1.531 177.356 175.800 0.041 0.000 1.097 15 F CA -0.766 57.244 58.000 0.016 0.000 1.079 15 F CB 0.683 39.794 39.000 0.185 0.000 1.240 15 F HN 0.497 nan 8.300 nan 0.000 0.519 16 N N -0.516 118.351 118.700 0.278 0.000 2.295 16 N HA 0.068 4.799 4.740 -0.015 0.000 0.221 16 N C -0.850 174.749 175.510 0.147 0.000 1.129 16 N CA 0.044 53.188 53.050 0.155 0.000 0.836 16 N CB -0.064 38.480 38.487 0.095 0.000 1.040 16 N HN 0.417 nan 8.380 nan 0.000 0.494 17 T N -0.446 114.239 114.554 0.218 0.000 2.993 17 T HA 0.350 4.691 4.350 -0.015 0.000 0.312 17 T C 0.042 174.967 174.700 0.374 0.000 1.115 17 T CA -0.787 61.441 62.100 0.214 0.000 1.027 17 T CB 1.744 70.680 68.868 0.113 0.000 1.116 17 T HN -0.013 nan 8.240 nan 0.000 0.464 18 N N 0.574 119.455 118.700 0.303 0.000 2.273 18 N HA 0.380 5.111 4.740 -0.015 0.000 0.192 18 N C 0.040 175.720 175.510 0.284 0.000 1.132 18 N CA 0.029 53.235 53.050 0.260 0.000 0.887 18 N CB 1.148 39.717 38.487 0.135 0.000 1.048 18 N HN 0.777 nan 8.380 nan 0.000 0.490 19 A N 0.685 123.709 122.820 0.339 0.000 2.520 19 A HA 0.739 5.050 4.320 -0.015 0.000 0.298 19 A C -1.265 176.489 177.584 0.285 0.000 1.051 19 A CA -0.488 51.739 52.037 0.317 0.000 0.690 19 A CB 1.352 20.455 19.000 0.172 0.000 1.281 19 A HN 0.028 nan 8.150 nan 0.000 0.402 20 I N 1.307 122.055 120.570 0.297 0.000 2.533 20 I HA 0.445 4.606 4.170 -0.015 0.000 0.290 20 I C -0.529 175.646 176.117 0.096 0.000 1.056 20 I CA -0.395 61.002 61.300 0.161 0.000 1.057 20 I CB 2.774 40.846 38.000 0.119 0.000 1.240 20 I HN 0.568 nan 8.210 nan 0.000 0.423 21 T N 5.193 119.768 114.554 0.035 0.000 2.786 21 T HA 0.399 4.740 4.350 -0.015 0.000 0.283 21 T C -0.273 174.350 174.700 -0.130 0.000 0.992 21 T CA -0.437 61.655 62.100 -0.014 0.000 0.954 21 T CB 1.625 70.506 68.868 0.022 0.000 0.934 21 T HN 0.156 nan 8.240 nan 0.000 0.440 22 V N 4.236 123.997 119.914 -0.254 0.000 2.385 22 V HA 0.208 4.319 4.120 -0.015 0.000 0.269 22 V C 0.636 176.631 176.094 -0.164 0.000 1.043 22 V CA -0.834 61.202 62.300 -0.440 0.000 0.906 22 V CB 1.134 32.576 31.823 -0.636 0.000 0.995 22 V HN 0.832 nan 8.190 nan 0.000 0.467 23 D N 4.260 124.618 120.400 -0.070 0.000 2.389 23 D HA 0.076 4.707 4.640 -0.015 0.000 0.247 23 D C 1.086 177.374 176.300 -0.020 0.000 1.128 23 D CA -0.140 53.851 54.000 -0.016 0.000 0.884 23 D CB 1.123 41.936 40.800 0.021 0.000 1.194 23 D HN 0.479 nan 8.370 nan 0.000 0.441 24 K N 1.439 121.832 120.400 -0.012 0.000 2.152 24 K HA -0.099 4.211 4.320 -0.015 0.000 0.206 24 K C 1.912 178.510 176.600 -0.004 0.000 1.048 24 K CA 0.825 57.107 56.287 -0.008 0.000 0.933 24 K CB 0.034 32.535 32.500 0.002 0.000 0.721 24 K HN 0.292 nan 8.250 nan 0.000 0.447 25 S N 0.743 116.443 115.700 -0.000 0.000 2.469 25 S HA -0.084 4.377 4.470 -0.015 0.000 0.238 25 S C 0.916 175.515 174.600 -0.002 0.000 0.998 25 S CA 0.419 58.619 58.200 -0.000 0.000 0.957 25 S CB -0.291 62.910 63.200 0.002 0.000 0.764 25 S HN 0.293 nan 8.310 nan 0.000 0.514 26 c N 2.654 121.255 118.600 0.002 0.000 2.576 26 c HA 0.254 4.815 4.570 -0.015 0.000 0.401 26 c C 1.683 175.761 174.090 -0.019 0.000 1.314 26 c CA -0.705 55.625 56.329 0.002 0.000 1.855 26 c CB 0.169 42.710 42.510 0.052 0.000 2.537 26 c HN 0.475 nan 8.230 nan 0.000 0.578 27 K N 0.797 121.180 120.400 -0.029 0.000 2.262 27 K HA 0.043 4.354 4.320 -0.015 0.000 0.200 27 K C 0.586 177.148 176.600 -0.063 0.000 1.049 27 K CA 0.944 57.209 56.287 -0.035 0.000 0.979 27 K CB 0.234 32.716 32.500 -0.029 0.000 0.773 27 K HN 0.731 nan 8.250 nan 0.000 0.474 28 Q N -0.836 118.911 119.800 -0.087 0.000 2.456 28 Q HA 0.365 4.695 4.340 -0.015 0.000 0.283 28 Q C -1.668 174.228 176.000 -0.174 0.000 1.084 28 Q CA -0.772 54.934 55.803 -0.162 0.000 0.801 28 Q CB 2.268 30.922 28.738 -0.139 0.000 1.434 28 Q HN -0.091 nan 8.270 nan 0.000 0.419 29 F N 0.196 119.783 119.950 -0.605 0.000 2.565 29 F HA 0.508 5.017 4.527 -0.031 0.000 0.313 29 F C -1.003 174.475 175.800 -0.537 0.000 1.091 29 F CA -0.222 57.419 58.000 -0.597 0.000 0.915 29 F CB 2.290 40.837 39.000 -0.755 0.000 1.208 29 F HN 0.339 nan 8.300 nan 0.000 0.453 30 T N 4.718 118.747 114.554 -0.875 0.000 2.824 30 T HA 0.592 4.933 4.350 -0.015 0.000 0.282 30 T C -1.209 173.093 174.700 -0.664 0.000 0.993 30 T CA -0.574 61.185 62.100 -0.569 0.000 0.967 30 T CB 1.639 70.252 68.868 -0.426 0.000 0.960 30 T HN 0.314 nan 8.240 nan 0.000 0.441 31 V N 4.579 124.213 119.914 -0.466 0.000 2.384 31 V HA 0.400 4.511 4.120 -0.015 0.000 0.287 31 V C -0.316 175.521 176.094 -0.427 0.000 1.020 31 V CA -1.017 60.919 62.300 -0.607 0.000 0.850 31 V CB 1.341 32.507 31.823 -1.096 0.000 0.987 31 V HN 0.780 nan 8.190 nan 0.000 0.436 32 N N 4.803 123.284 118.700 -0.365 0.000 2.609 32 N HA 0.356 5.086 4.740 -0.015 0.000 0.234 32 N C -0.753 174.646 175.510 -0.186 0.000 1.001 32 N CA -0.392 52.523 53.050 -0.226 0.000 0.926 32 N CB 2.027 40.403 38.487 -0.185 0.000 1.130 32 N HN 0.508 nan 8.380 nan 0.000 0.510 33 L N 2.129 123.277 121.223 -0.125 0.000 2.334 33 L HA 0.490 4.820 4.340 -0.015 0.000 0.277 33 L C 0.183 177.083 176.870 0.051 0.000 1.075 33 L CA -0.071 54.755 54.840 -0.025 0.000 0.804 33 L CB 1.031 43.132 42.059 0.070 0.000 1.174 33 L HN 0.505 nan 8.230 nan 0.000 0.438 34 S N 2.667 118.420 115.700 0.089 0.000 2.595 34 S HA 0.498 4.959 4.470 -0.015 0.000 0.281 34 S C -1.063 173.650 174.600 0.190 0.000 1.117 34 S CA -0.746 57.527 58.200 0.121 0.000 0.873 34 S CB 1.421 64.664 63.200 0.072 0.000 1.108 34 S HN 0.758 nan 8.310 nan 0.000 0.477 35 H N 2.693 121.829 119.070 0.110 0.000 2.786 35 H HA 0.436 4.983 4.556 -0.015 0.000 0.284 35 H C -2.309 173.067 175.328 0.081 0.000 1.104 35 H CA -2.145 53.980 56.048 0.128 0.000 1.339 35 H CB 1.754 31.593 29.762 0.127 0.000 1.427 35 H HN 0.504 nan 8.280 nan 0.000 0.497 36 P HA 0.062 nan 4.420 nan 0.000 0.245 36 P C 0.838 178.267 177.300 0.214 0.000 1.212 36 P CA 0.150 63.362 63.100 0.188 0.000 0.774 36 P CB 0.466 32.230 31.700 0.107 0.000 0.999 37 G N 0.755 109.812 108.800 0.428 0.000 2.588 37 G HA2 0.059 4.010 3.960 -0.015 0.000 0.278 37 G HA3 0.059 4.010 3.960 -0.015 0.000 0.278 37 G C 0.406 175.361 174.900 0.092 0.000 1.307 37 G CA -0.196 45.078 45.100 0.290 0.000 1.016 37 G HN 0.053 nan 8.290 nan 0.000 0.503 38 N N -2.202 116.522 118.700 0.040 0.000 2.143 38 N HA 0.145 4.876 4.740 -0.015 0.000 0.222 38 N C -0.147 175.334 175.510 -0.050 0.000 1.264 38 N CA -0.369 52.667 53.050 -0.023 0.000 0.897 38 N CB 0.094 38.581 38.487 0.001 0.000 1.092 38 N HN 0.178 nan 8.380 nan 0.000 0.516 39 L N 1.868 123.064 121.223 -0.044 0.000 2.371 39 L HA 0.455 4.786 4.340 -0.015 0.000 0.272 39 L C -1.933 174.873 176.870 -0.106 0.000 1.124 39 L CA -1.813 52.997 54.840 -0.050 0.000 0.816 39 L CB 0.448 42.496 42.059 -0.018 0.000 1.129 39 L HN 0.010 nan 8.230 nan 0.000 0.448 40 P HA -0.011 nan 4.420 nan 0.000 0.267 40 P C 0.304 177.570 177.300 -0.058 0.000 1.200 40 P CA -0.013 63.054 63.100 -0.055 0.000 0.772 40 P CB 0.452 32.146 31.700 -0.011 0.000 0.855 41 K N 3.241 123.616 120.400 -0.041 0.000 2.152 41 K HA -0.243 4.068 4.320 -0.015 0.000 0.206 41 K C 1.254 177.930 176.600 0.127 0.000 1.048 41 K CA 2.229 58.521 56.287 0.008 0.000 0.933 41 K CB -0.333 32.191 32.500 0.041 0.000 0.721 41 K HN 0.515 nan 8.250 nan 0.000 0.447 42 N N -0.474 118.311 118.700 0.142 0.000 2.396 42 N HA -0.127 4.604 4.740 -0.015 0.000 0.180 42 N C 1.459 177.171 175.510 0.337 0.000 1.028 42 N CA 1.185 54.387 53.050 0.254 0.000 0.893 42 N CB 0.131 38.708 38.487 0.149 0.000 0.967 42 N HN 0.157 nan 8.380 nan 0.000 0.440 43 V N -4.936 115.064 119.914 0.143 0.000 3.570 43 V HA 0.400 4.511 4.120 -0.015 0.000 0.257 43 V C 0.886 176.881 176.094 -0.166 0.000 1.272 43 V CA 0.084 62.442 62.300 0.098 0.000 1.079 43 V CB 0.186 32.045 31.823 0.060 0.000 0.829 43 V HN 0.243 nan 8.190 nan 0.000 0.454 44 M N 2.342 121.754 119.600 -0.312 0.000 3.637 44 M HA 0.644 5.115 4.480 -0.015 0.000 0.452 44 M C 0.279 176.215 176.300 -0.608 0.000 1.718 44 M CA -0.448 54.586 55.300 -0.444 0.000 0.690 44 M CB 0.217 32.711 32.600 -0.177 0.000 1.448 44 M HN 0.331 nan 8.290 nan 0.000 0.524 45 G N 0.512 108.879 108.800 -0.722 0.000 2.432 45 G HA2 0.487 4.438 3.960 -0.015 0.000 0.257 45 G HA3 0.487 4.438 3.960 -0.015 0.000 0.257 45 G C -0.910 173.861 174.900 -0.214 0.000 1.238 45 G CA -0.055 44.895 45.100 -0.251 0.000 0.838 45 G HN 0.571 nan 8.290 nan 0.000 0.547 46 H N 0.464 119.675 119.070 0.234 0.000 2.768 46 H HA 0.446 4.994 4.556 -0.015 0.000 0.371 46 H C -0.232 175.283 175.328 0.312 0.000 1.151 46 H CA -0.885 55.305 56.048 0.236 0.000 1.165 46 H CB 2.410 32.239 29.762 0.112 0.000 1.722 46 H HN 0.711 nan 8.280 nan 0.000 0.543 47 N N 0.200 119.203 118.700 0.505 0.000 2.647 47 N HA 0.190 4.921 4.740 -0.015 0.000 0.266 47 N C -1.692 174.151 175.510 0.556 0.000 1.373 47 N CA -0.950 52.375 53.050 0.460 0.000 0.807 47 N CB 1.703 40.406 38.487 0.360 0.000 1.513 47 N HN 0.600 nan 8.380 nan 0.000 0.505 48 W N 1.397 122.849 121.300 0.254 0.000 2.362 48 W HA 0.689 5.345 4.660 -0.007 0.000 0.316 48 W C -1.740 174.790 176.519 0.018 0.000 1.024 48 W CA -0.507 56.917 57.345 0.132 0.000 1.270 48 W CB 1.027 30.477 29.460 -0.017 0.000 1.273 48 W HN 0.366 nan 8.180 nan 0.000 0.424 49 V N 7.623 127.192 119.914 -0.574 0.000 2.604 49 V HA 0.501 4.612 4.120 -0.015 0.000 0.305 49 V C -0.919 174.381 176.094 -1.324 0.000 1.043 49 V CA -1.054 60.807 62.300 -0.731 0.000 0.888 49 V CB 1.457 32.911 31.823 -0.614 0.000 0.995 49 V HN 0.404 nan 8.190 nan 0.000 0.429 50 L N 4.669 125.347 121.223 -0.908 0.000 2.346 50 L HA 0.964 5.295 4.340 -0.015 0.000 0.276 50 L C -0.074 176.612 176.870 -0.307 0.000 1.006 50 L CA 0.503 54.904 54.840 -0.731 0.000 0.817 50 L CB 1.959 43.611 42.059 -0.679 0.000 1.272 50 L HN 0.958 nan 8.230 nan 0.000 0.421 51 S N 0.876 116.546 115.700 -0.049 0.000 2.636 51 S HA 0.645 5.106 4.470 -0.015 0.000 0.268 51 S C -0.478 174.285 174.600 0.272 0.000 1.159 51 S CA -0.221 58.068 58.200 0.149 0.000 0.815 51 S CB 0.767 64.117 63.200 0.250 0.000 1.130 51 S HN 0.941 nan 8.310 nan 0.000 0.471 52 T N -0.858 113.836 114.554 0.232 0.000 2.860 52 T HA 0.585 4.925 4.350 -0.015 0.000 0.299 52 T C 1.653 176.385 174.700 0.053 0.000 1.045 52 T CA -0.173 61.993 62.100 0.109 0.000 1.071 52 T CB 0.464 69.326 68.868 -0.009 0.000 0.985 52 T HN 1.441 nan 8.240 nan 0.000 0.537 53 A N 1.592 124.392 122.820 -0.034 0.000 1.972 53 A HA 0.154 4.465 4.320 -0.015 0.000 0.219 53 A C 2.625 180.177 177.584 -0.054 0.000 1.169 53 A CA 1.689 53.704 52.037 -0.036 0.000 0.635 53 A CB -1.460 17.501 19.000 -0.065 0.000 0.810 53 A HN 1.234 nan 8.150 nan 0.000 0.446 54 A N -0.251 122.535 122.820 -0.056 0.000 1.933 54 A HA -0.144 4.167 4.320 -0.015 0.000 0.218 54 A C 1.626 179.184 177.584 -0.042 0.000 1.175 54 A CA 1.760 53.766 52.037 -0.052 0.000 0.628 54 A CB -0.364 18.607 19.000 -0.048 0.000 0.814 54 A HN 0.437 nan 8.150 nan 0.000 0.444 55 D N -1.149 119.241 120.400 -0.016 0.000 2.348 55 D HA 0.004 4.635 4.640 -0.015 0.000 0.211 55 D C 1.704 177.983 176.300 -0.035 0.000 0.998 55 D CA 0.512 54.510 54.000 -0.003 0.000 0.873 55 D CB -0.154 40.672 40.800 0.043 0.000 0.925 55 D HN 0.558 nan 8.370 nan 0.000 0.524 56 M N 0.585 120.128 119.600 -0.096 0.000 2.088 56 M HA -0.352 4.119 4.480 -0.015 0.000 0.256 56 M C 2.188 178.243 176.300 -0.408 0.000 1.071 56 M CA 1.810 56.886 55.300 -0.375 0.000 1.097 56 M CB 0.055 32.352 32.600 -0.504 0.000 1.315 56 M HN -0.155 nan 8.290 nan 0.000 0.406 57 Q N -0.031 119.614 119.800 -0.258 0.000 2.077 57 Q HA -0.129 4.202 4.340 -0.015 0.000 0.206 57 Q C 1.872 177.789 176.000 -0.137 0.000 0.989 57 Q CA 2.673 58.358 55.803 -0.195 0.000 0.853 57 Q CB -0.983 27.676 28.738 -0.131 0.000 0.907 57 Q HN 0.681 nan 8.270 nan 0.000 0.418 58 G N -0.613 108.131 108.800 -0.093 0.000 2.418 58 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.217 58 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.217 58 G C 1.448 176.327 174.900 -0.034 0.000 1.158 58 G CA 1.030 46.100 45.100 -0.051 0.000 0.771 58 G HN 0.315 nan 8.290 nan 0.000 0.545 59 V N 0.470 120.369 119.914 -0.025 0.000 2.343 59 V HA -0.162 3.949 4.120 -0.015 0.000 0.247 59 V C 3.014 179.129 176.094 0.035 0.000 1.051 59 V CA 1.444 63.773 62.300 0.047 0.000 1.036 59 V CB -0.338 31.596 31.823 0.186 0.000 0.654 59 V HN 0.249 nan 8.190 nan 0.000 0.451 60 V N -0.168 119.701 119.914 -0.074 0.000 2.358 60 V HA -0.254 3.857 4.120 -0.015 0.000 0.246 60 V C 2.562 178.630 176.094 -0.043 0.000 1.047 60 V CA 2.608 64.866 62.300 -0.070 0.000 1.035 60 V CB -0.925 30.779 31.823 -0.199 0.000 0.658 60 V HN 0.607 nan 8.190 nan 0.000 0.452 61 T N -0.280 114.241 114.554 -0.055 0.000 2.674 61 T HA -0.178 4.162 4.350 -0.015 0.000 0.265 61 T C 1.606 176.296 174.700 -0.016 0.000 1.039 61 T CA 1.721 63.797 62.100 -0.039 0.000 1.150 61 T CB -0.381 68.461 68.868 -0.043 0.000 0.864 61 T HN 0.438 nan 8.240 nan 0.000 0.427 62 D N 0.612 121.008 120.400 -0.005 0.000 2.312 62 D HA 0.050 4.681 4.640 -0.015 0.000 0.211 62 D C 2.174 178.489 176.300 0.025 0.000 0.964 62 D CA 0.639 54.643 54.000 0.007 0.000 0.877 62 D CB -0.581 40.224 40.800 0.007 0.000 0.924 62 D HN 0.476 nan 8.370 nan 0.000 0.515 63 G N 1.356 110.181 108.800 0.040 0.000 2.404 63 G HA2 -0.219 3.731 3.960 -0.015 0.000 0.214 63 G HA3 -0.219 3.731 3.960 -0.015 0.000 0.214 63 G C 1.623 176.598 174.900 0.126 0.000 1.189 63 G CA 0.873 46.022 45.100 0.081 0.000 0.789 63 G HN 0.358 nan 8.290 nan 0.000 0.533 64 M N 0.611 120.249 119.600 0.063 0.000 2.296 64 M HA 0.286 4.757 4.480 -0.015 0.000 0.265 64 M C 2.449 178.800 176.300 0.084 0.000 1.064 64 M CA 1.814 57.143 55.300 0.048 0.000 1.109 64 M CB -0.130 32.408 32.600 -0.104 0.000 1.396 64 M HN 0.139 nan 8.290 nan 0.000 0.430 65 A N 0.083 122.927 122.820 0.040 0.000 2.067 65 A HA -0.014 4.296 4.320 -0.015 0.000 0.219 65 A C 2.111 179.708 177.584 0.021 0.000 1.158 65 A CA 1.663 53.713 52.037 0.021 0.000 0.661 65 A CB -0.674 18.329 19.000 0.006 0.000 0.801 65 A HN 0.637 nan 8.150 nan 0.000 0.452 66 S N -0.974 114.746 115.700 0.033 0.000 2.562 66 S HA 0.392 4.853 4.470 -0.015 0.000 0.221 66 S C 1.145 175.710 174.600 -0.058 0.000 0.975 66 S CA 0.593 58.789 58.200 -0.007 0.000 0.918 66 S CB -0.466 62.728 63.200 -0.011 0.000 0.772 66 S HN 1.528 nan 8.310 nan 0.000 0.531 67 G N 1.354 110.140 108.800 -0.023 0.000 2.888 67 G HA2 -0.219 3.731 3.960 -0.015 0.000 0.441 67 G HA3 -0.219 3.731 3.960 -0.015 0.000 0.441 67 G C 0.231 174.716 174.900 -0.692 0.000 1.461 67 G CA -0.158 44.842 45.100 -0.167 0.000 0.897 67 G HN 0.357 nan 8.290 nan 0.000 0.547 68 L N 0.525 121.244 121.223 -0.840 0.000 2.191 68 L HA 0.032 4.363 4.340 -0.015 0.000 0.212 68 L C 2.584 179.179 176.870 -0.459 0.000 1.103 68 L CA 2.896 57.176 54.840 -0.934 0.000 0.769 68 L CB -0.542 41.253 42.059 -0.440 0.000 0.908 68 L HN 0.787 nan 8.230 nan 0.000 0.438 69 D N -1.437 118.789 120.400 -0.291 0.000 2.392 69 D HA -0.165 4.466 4.640 -0.015 0.000 0.228 69 D C 0.626 176.838 176.300 -0.148 0.000 1.003 69 D CA 0.553 54.453 54.000 -0.166 0.000 0.917 69 D CB -0.049 40.685 40.800 -0.110 0.000 0.890 69 D HN 0.323 nan 8.370 nan 0.000 0.532 70 K N 0.422 120.697 120.400 -0.207 0.000 2.644 70 K HA 0.076 4.387 4.320 -0.015 0.000 0.198 70 K C -0.370 176.141 176.600 -0.149 0.000 1.113 70 K CA -0.435 55.768 56.287 -0.140 0.000 1.073 70 K CB 0.682 33.117 32.500 -0.107 0.000 0.811 70 K HN -0.178 nan 8.250 nan 0.000 0.508 71 D N 0.460 120.737 120.400 -0.204 0.000 2.911 71 D HA -0.223 4.408 4.640 -0.015 0.000 0.227 71 D C -0.731 175.558 176.300 -0.019 0.000 1.164 71 D CA 0.852 54.788 54.000 -0.105 0.000 0.782 71 D CB -1.485 39.321 40.800 0.010 0.000 1.094 71 D HN 0.308 nan 8.370 nan 0.000 0.425 72 Y N -2.948 117.328 120.300 -0.040 0.000 3.589 72 Y HA -0.266 4.274 4.550 -0.016 0.000 0.218 72 Y C 0.301 176.180 175.900 -0.034 0.000 1.234 72 Y CA 0.559 58.625 58.100 -0.057 0.000 1.576 72 Y CB -1.632 36.782 38.460 -0.077 0.000 1.487 72 Y HN 0.332 nan 8.280 nan 0.000 0.616 73 L N 0.236 121.480 121.223 0.036 0.000 2.409 73 L HA 0.351 4.682 4.340 -0.015 0.000 0.272 73 L C 0.204 177.058 176.870 -0.026 0.000 0.980 73 L CA -1.039 53.794 54.840 -0.011 0.000 0.826 73 L CB 2.106 44.085 42.059 -0.134 0.000 1.268 73 L HN 0.023 nan 8.230 nan 0.000 0.407 74 K N 4.435 124.832 120.400 -0.005 0.000 2.416 74 K HA 0.242 4.553 4.320 -0.015 0.000 0.283 74 K C -2.300 174.292 176.600 -0.013 0.000 1.037 74 K CA -1.248 55.035 56.287 -0.006 0.000 0.995 74 K CB 0.785 33.289 32.500 0.006 0.000 0.938 74 K HN 0.175 nan 8.250 nan 0.000 0.475 75 P HA -0.038 nan 4.420 nan 0.000 0.265 75 P C -0.833 176.472 177.300 0.008 0.000 1.193 75 P CA 0.477 63.575 63.100 -0.004 0.000 0.765 75 P CB 0.425 32.124 31.700 -0.003 0.000 0.823 76 D N 0.817 121.229 120.400 0.019 0.000 2.870 76 D HA -0.188 4.443 4.640 -0.015 0.000 0.228 76 D C -0.414 175.901 176.300 0.025 0.000 1.147 76 D CA 0.693 54.709 54.000 0.026 0.000 0.757 76 D CB -1.297 39.516 40.800 0.022 0.000 1.091 76 D HN 0.318 nan 8.370 nan 0.000 0.429 77 D N -0.397 120.017 120.400 0.023 0.000 2.359 77 D HA 0.128 4.759 4.640 -0.015 0.000 0.250 77 D C 1.404 177.725 176.300 0.036 0.000 1.264 77 D CA 0.648 54.664 54.000 0.026 0.000 0.911 77 D CB 0.432 41.247 40.800 0.024 0.000 1.056 77 D HN 0.198 nan 8.370 nan 0.000 0.499 78 S N 3.832 119.553 115.700 0.035 0.000 2.440 78 S HA -0.209 4.252 4.470 -0.015 0.000 0.238 78 S C 1.667 176.294 174.600 0.045 0.000 1.010 78 S CA 0.633 58.856 58.200 0.039 0.000 0.972 78 S CB -0.074 63.146 63.200 0.034 0.000 0.774 78 S HN 0.509 nan 8.310 nan 0.000 0.501 79 R N 0.671 121.199 120.500 0.047 0.000 2.189 79 R HA 0.146 4.477 4.340 -0.015 0.000 0.218 79 R C 0.038 176.378 176.300 0.067 0.000 1.074 79 R CA 0.464 56.599 56.100 0.058 0.000 0.991 79 R CB -0.367 29.968 30.300 0.058 0.000 0.883 79 R HN 0.293 nan 8.270 nan 0.000 0.457 80 V N 1.962 121.910 119.914 0.057 0.000 2.470 80 V HA 0.001 4.112 4.120 -0.015 0.000 0.276 80 V C 1.480 177.585 176.094 0.019 0.000 1.040 80 V CA 0.331 62.655 62.300 0.039 0.000 1.008 80 V CB 1.154 33.004 31.823 0.045 0.000 0.990 80 V HN 0.192 nan 8.190 nan 0.000 0.477 81 I N 3.448 123.993 120.570 -0.042 0.000 2.494 81 I HA 0.270 4.431 4.170 -0.015 0.000 0.250 81 I C 1.035 177.065 176.117 -0.146 0.000 1.112 81 I CA 1.118 62.360 61.300 -0.095 0.000 1.438 81 I CB 0.154 38.045 38.000 -0.182 0.000 1.111 81 I HN 0.724 nan 8.210 nan 0.000 0.431 82 A N -0.140 122.571 122.820 -0.183 0.000 2.601 82 A HA 0.692 5.003 4.320 -0.015 0.000 0.291 82 A C -1.472 176.144 177.584 0.053 0.000 1.075 82 A CA -0.416 51.547 52.037 -0.124 0.000 0.671 82 A CB 1.095 19.849 19.000 -0.410 0.000 1.277 82 A HN 0.482 nan 8.150 nan 0.000 0.417 83 H N -1.777 117.338 119.070 0.075 0.000 3.060 83 H HA 0.727 5.275 4.556 -0.014 0.000 0.330 83 H C -0.492 174.951 175.328 0.193 0.000 1.305 83 H CA -0.084 56.043 56.048 0.132 0.000 1.209 83 H CB 0.764 30.554 29.762 0.047 0.000 1.913 83 H HN 1.020 nan 8.280 nan 0.000 0.534 84 T N -0.924 113.852 114.554 0.369 0.000 2.936 84 T HA 0.440 4.781 4.350 -0.015 0.000 0.282 84 T C 0.145 175.066 174.700 0.368 0.000 1.003 84 T CA -0.951 61.301 62.100 0.254 0.000 1.005 84 T CB 1.355 70.376 68.868 0.256 0.000 1.097 84 T HN 0.919 nan 8.240 nan 0.000 0.532 85 K N 0.211 120.763 120.400 0.252 0.000 2.118 85 K HA 0.450 4.760 4.320 -0.015 0.000 0.240 85 K C -0.398 176.352 176.600 0.249 0.000 1.035 85 K CA -0.987 55.453 56.287 0.253 0.000 0.899 85 K CB 0.224 32.825 32.500 0.167 0.000 1.085 85 K HN 0.444 nan 8.250 nan 0.000 0.498 86 L N 2.755 124.110 121.223 0.220 0.000 2.313 86 L HA 0.305 4.635 4.340 -0.015 0.000 0.282 86 L C -0.456 176.539 176.870 0.209 0.000 1.092 86 L CA -0.112 54.875 54.840 0.245 0.000 0.831 86 L CB 0.135 42.334 42.059 0.233 0.000 1.159 86 L HN 0.676 nan 8.230 nan 0.000 0.442 87 I N 1.886 122.599 120.570 0.239 0.000 2.693 87 I HA 0.941 5.102 4.170 -0.015 0.000 0.303 87 I C 0.299 176.524 176.117 0.180 0.000 1.025 87 I CA -0.674 60.743 61.300 0.194 0.000 1.086 87 I CB 1.863 39.988 38.000 0.209 0.000 1.268 87 I HN 0.606 nan 8.210 nan 0.000 0.440 88 G N 1.870 110.701 108.800 0.051 0.000 2.705 88 G HA2 0.491 4.442 3.960 -0.015 0.000 0.299 88 G HA3 0.491 4.442 3.960 -0.015 0.000 0.299 88 G C -0.520 174.117 174.900 -0.439 0.000 1.315 88 G CA -0.645 44.373 45.100 -0.137 0.000 1.045 88 G HN 0.933 nan 8.290 nan 0.000 0.517 89 S N -1.183 114.082 115.700 -0.725 0.000 2.593 89 S HA 0.330 4.791 4.470 -0.015 0.000 0.300 89 S C 1.540 175.985 174.600 -0.259 0.000 1.267 89 S CA 0.714 58.494 58.200 -0.700 0.000 1.065 89 S CB 0.489 63.465 63.200 -0.373 0.000 0.807 89 S HN 2.514 nan 8.310 nan 0.000 0.499 90 G N 1.938 110.669 108.800 -0.115 0.000 2.212 90 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.266 90 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.266 90 G C -0.070 174.843 174.900 0.021 0.000 0.978 90 G CA 0.531 45.624 45.100 -0.011 0.000 0.632 90 G HN 0.835 nan 8.290 nan 0.000 0.537 91 E N 0.313 120.530 120.200 0.029 0.000 2.322 91 E HA 0.613 4.954 4.350 -0.015 0.000 0.257 91 E C 0.356 177.016 176.600 0.100 0.000 1.155 91 E CA -0.233 56.202 56.400 0.058 0.000 0.936 91 E CB 0.756 30.487 29.700 0.052 0.000 1.130 91 E HN 0.584 nan 8.360 nan 0.000 0.465 92 K N 0.426 120.873 120.400 0.078 0.000 2.532 92 K HA 0.621 4.932 4.320 -0.015 0.000 0.265 92 K C -1.775 174.861 176.600 0.060 0.000 0.948 92 K CA -0.868 55.463 56.287 0.073 0.000 0.842 92 K CB 2.193 34.718 32.500 0.041 0.000 1.392 92 K HN 0.370 nan 8.250 nan 0.000 0.436 93 D N 0.048 120.480 120.400 0.053 0.000 2.803 93 D HA 0.365 4.996 4.640 -0.015 0.000 0.218 93 D C -1.686 174.613 176.300 -0.001 0.000 1.245 93 D CA -0.205 53.819 54.000 0.040 0.000 0.821 93 D CB 2.521 43.369 40.800 0.081 0.000 1.626 93 D HN 0.561 nan 8.370 nan 0.000 0.487 94 S N 0.943 116.628 115.700 -0.026 0.000 2.513 94 S HA 0.757 5.218 4.470 -0.015 0.000 0.299 94 S C -1.361 173.204 174.600 -0.058 0.000 1.087 94 S CA -0.748 57.408 58.200 -0.072 0.000 1.012 94 S CB 1.919 65.065 63.200 -0.091 0.000 1.044 94 S HN 0.398 nan 8.310 nan 0.000 0.485 95 V N 2.546 122.415 119.914 -0.075 0.000 2.709 95 V HA 0.734 4.845 4.120 -0.015 0.000 0.308 95 V C -1.083 175.010 176.094 -0.001 0.000 1.062 95 V CA -0.109 62.180 62.300 -0.018 0.000 0.901 95 V CB 2.263 34.107 31.823 0.035 0.000 1.003 95 V HN 0.925 nan 8.190 nan 0.000 0.425 96 T N 7.678 122.247 114.554 0.025 0.000 2.812 96 T HA 0.721 5.061 4.350 -0.015 0.000 0.282 96 T C -0.892 173.874 174.700 0.111 0.000 0.990 96 T CA -0.121 61.970 62.100 -0.014 0.000 0.960 96 T CB 0.905 69.722 68.868 -0.086 0.000 0.948 96 T HN 0.695 nan 8.240 nan 0.000 0.438 97 F N -0.361 119.595 119.950 0.010 0.000 2.603 97 F HA 0.779 5.302 4.527 -0.007 0.000 0.317 97 F C -0.711 175.113 175.800 0.039 0.000 1.066 97 F CA -1.647 56.371 58.000 0.030 0.000 0.941 97 F CB 0.581 39.615 39.000 0.057 0.000 1.291 97 F HN 0.230 nan 8.300 nan 0.000 0.472 98 D N 1.294 121.781 120.400 0.144 0.000 2.371 98 D HA 0.263 4.893 4.640 -0.015 0.000 0.256 98 D C 0.999 177.346 176.300 0.078 0.000 1.193 98 D CA 0.046 54.074 54.000 0.047 0.000 0.881 98 D CB 1.767 42.612 40.800 0.076 0.000 1.143 98 D HN 0.488 nan 8.370 nan 0.000 0.473 99 V N 2.370 122.252 119.914 -0.053 0.000 2.913 99 V HA -0.201 3.910 4.120 -0.015 0.000 0.260 99 V C 2.140 178.255 176.094 0.034 0.000 1.098 99 V CA 1.771 64.053 62.300 -0.029 0.000 1.121 99 V CB -0.601 31.172 31.823 -0.084 0.000 0.714 99 V HN 0.674 nan 8.190 nan 0.000 0.487 100 S N 0.103 115.827 115.700 0.040 0.000 2.507 100 S HA -0.149 4.311 4.470 -0.015 0.000 0.235 100 S C 1.618 176.257 174.600 0.066 0.000 0.988 100 S CA 0.838 59.066 58.200 0.046 0.000 0.944 100 S CB -0.438 62.785 63.200 0.038 0.000 0.762 100 S HN 0.680 nan 8.310 nan 0.000 0.526 101 K N 0.540 120.996 120.400 0.093 0.000 2.487 101 K HA 0.277 4.588 4.320 -0.015 0.000 0.192 101 K C 0.035 176.666 176.600 0.052 0.000 1.027 101 K CA 0.248 56.588 56.287 0.088 0.000 1.054 101 K CB -0.139 32.431 32.500 0.116 0.000 0.824 101 K HN 0.428 nan 8.250 nan 0.000 0.510 102 L N 1.456 122.696 121.223 0.028 0.000 2.333 102 L HA 0.410 4.740 4.340 -0.015 0.000 0.269 102 L C -0.461 176.481 176.870 0.120 0.000 1.010 102 L CA -1.105 53.722 54.840 -0.022 0.000 0.818 102 L CB 1.693 43.628 42.059 -0.207 0.000 1.306 102 L HN -0.039 nan 8.230 nan 0.000 0.430 103 K N 0.316 120.876 120.400 0.266 0.000 2.426 103 K HA 0.510 4.821 4.320 -0.015 0.000 0.251 103 K C -0.971 175.744 176.600 0.192 0.000 0.941 103 K CA -0.894 55.503 56.287 0.184 0.000 0.808 103 K CB 2.384 34.970 32.500 0.144 0.000 1.265 103 K HN 0.423 nan 8.250 nan 0.000 0.432 104 E N 0.234 120.501 120.200 0.112 0.000 2.415 104 E HA 0.088 4.429 4.350 -0.015 0.000 0.262 104 E C 0.650 177.287 176.600 0.061 0.000 1.038 104 E CA 1.398 57.849 56.400 0.086 0.000 0.921 104 E CB 0.487 30.219 29.700 0.053 0.000 0.950 104 E HN 0.927 nan 8.360 nan 0.000 0.438 105 G N 2.590 111.417 108.800 0.044 0.000 2.184 105 G HA2 -0.341 3.610 3.960 -0.015 0.000 0.264 105 G HA3 -0.341 3.610 3.960 -0.015 0.000 0.264 105 G C 0.166 175.045 174.900 -0.034 0.000 0.975 105 G CA 0.683 45.788 45.100 0.008 0.000 0.642 105 G HN 0.564 nan 8.290 nan 0.000 0.536 106 E N 0.455 120.619 120.200 -0.060 0.000 2.179 106 E HA 0.550 4.891 4.350 -0.015 0.000 0.275 106 E C 0.186 176.545 176.600 -0.401 0.000 0.945 106 E CA -0.661 55.590 56.400 -0.249 0.000 0.792 106 E CB 0.579 30.074 29.700 -0.342 0.000 1.125 106 E HN 0.405 nan 8.360 nan 0.000 0.397 107 Q N 2.841 122.414 119.800 -0.378 0.000 2.294 107 Q HA 0.222 4.553 4.340 -0.015 0.000 0.257 107 Q C -1.250 174.501 176.000 -0.414 0.000 0.955 107 Q CA -0.095 55.543 55.803 -0.274 0.000 0.936 107 Q CB 0.801 29.455 28.738 -0.140 0.000 1.188 107 Q HN 0.449 nan 8.270 nan 0.000 0.420 108 Y N 1.181 121.501 120.300 0.032 0.000 2.549 108 Y HA 0.566 5.107 4.550 -0.014 0.000 0.339 108 Y C 0.096 176.022 175.900 0.045 0.000 1.053 108 Y CA -1.002 57.122 58.100 0.041 0.000 1.105 108 Y CB 1.469 39.959 38.460 0.049 0.000 1.258 108 Y HN 0.396 nan 8.280 nan 0.000 0.478 109 M N 3.130 122.864 119.600 0.223 0.000 2.446 109 M HA 0.368 4.839 4.480 -0.015 0.000 0.294 109 M C -1.339 175.020 176.300 0.098 0.000 1.158 109 M CA -0.790 54.587 55.300 0.128 0.000 0.899 109 M CB 1.944 34.624 32.600 0.133 0.000 1.687 109 M HN 0.659 nan 8.290 nan 0.000 0.455 110 F N 1.730 121.632 119.950 -0.081 0.000 2.492 110 F HA 0.972 5.493 4.527 -0.010 0.000 0.327 110 F C -1.044 174.620 175.800 -0.227 0.000 1.079 110 F CA -0.994 56.636 58.000 -0.617 0.000 0.967 110 F CB 1.152 39.624 39.000 -0.880 0.000 1.169 110 F HN 0.518 nan 8.300 nan 0.000 0.472 111 F N 0.344 120.227 119.950 -0.111 0.000 2.773 111 F HA 0.556 5.075 4.527 -0.014 0.000 0.314 111 F C -1.555 174.406 175.800 0.267 0.000 1.160 111 F CA -1.913 56.169 58.000 0.136 0.000 0.920 111 F CB 0.445 39.446 39.000 0.002 0.000 1.323 111 F HN 0.840 nan 8.300 nan 0.000 0.457 112 C N 1.559 121.193 119.300 0.557 0.000 2.319 112 C HA 0.635 5.086 4.460 -0.015 0.000 0.335 112 C C 1.377 176.608 174.990 0.402 0.000 1.274 112 C CA 0.602 59.879 59.018 0.432 0.000 1.806 112 C CB 0.560 28.476 27.740 0.293 0.000 2.329 112 C HN 1.040 nan 8.230 nan 0.000 0.524 113 T N 2.086 116.844 114.554 0.341 0.000 3.086 113 T HA 0.157 4.498 4.350 -0.015 0.000 0.250 113 T C 0.239 174.961 174.700 0.037 0.000 1.074 113 T CA -0.173 62.069 62.100 0.237 0.000 0.988 113 T CB -0.360 68.656 68.868 0.247 0.000 0.988 113 T HN 0.621 nan 8.240 nan 0.000 0.530 114 F N 3.888 123.736 119.950 -0.169 0.000 2.578 114 F HA 0.330 4.848 4.527 -0.015 0.000 0.381 114 F C -2.310 173.108 175.800 -0.636 0.000 1.069 114 F CA -2.635 54.983 58.000 -0.637 0.000 1.231 114 F CB 0.333 38.875 39.000 -0.763 0.000 1.086 114 F HN -0.036 nan 8.300 nan 0.000 0.564 115 P HA 0.029 nan 4.420 nan 0.000 0.255 115 P C 0.512 177.785 177.300 -0.046 0.000 1.151 115 P CA 2.008 64.860 63.100 -0.413 0.000 0.767 115 P CB -0.044 31.324 31.700 -0.554 0.000 0.736 116 G N 2.462 111.276 108.800 0.023 0.000 2.253 116 G HA2 -0.346 3.605 3.960 -0.015 0.000 0.251 116 G HA3 -0.346 3.605 3.960 -0.015 0.000 0.251 116 G C 1.155 176.185 174.900 0.217 0.000 0.998 116 G CA 0.310 45.480 45.100 0.117 0.000 0.621 116 G HN 0.643 nan 8.290 nan 0.000 0.524 117 H N 1.138 120.256 119.070 0.081 0.000 2.387 117 H HA -0.069 4.478 4.556 -0.016 0.000 0.299 117 H C 2.962 178.295 175.328 0.008 0.000 1.090 117 H CA 1.570 57.648 56.048 0.049 0.000 1.332 117 H CB 0.044 29.865 29.762 0.099 0.000 1.386 117 H HN 0.667 nan 8.280 nan 0.000 0.516 118 S N 0.945 116.740 115.700 0.159 0.000 2.493 118 S HA -0.093 4.367 4.470 -0.015 0.000 0.243 118 S C 2.264 176.876 174.600 0.021 0.000 0.991 118 S CA 0.567 58.819 58.200 0.088 0.000 0.957 118 S CB -0.197 63.019 63.200 0.026 0.000 0.756 118 S HN 0.443 nan 8.310 nan 0.000 0.521 119 A N 1.029 123.859 122.820 0.016 0.000 1.978 119 A HA 0.122 4.433 4.320 -0.015 0.000 0.220 119 A C 2.022 179.597 177.584 -0.016 0.000 1.170 119 A CA 1.563 53.595 52.037 -0.008 0.000 0.636 119 A CB -0.377 18.622 19.000 -0.002 0.000 0.810 119 A HN 0.536 nan 8.150 nan 0.000 0.448 120 L N -2.313 118.896 121.223 -0.023 0.000 2.624 120 L HA 0.325 4.655 4.340 -0.015 0.000 0.222 120 L C 1.024 177.882 176.870 -0.020 0.000 1.046 120 L CA 0.530 55.349 54.840 -0.035 0.000 0.872 120 L CB -0.262 41.753 42.059 -0.074 0.000 1.190 120 L HN 0.225 nan 8.230 nan 0.000 0.487 121 M N 2.385 121.958 119.600 -0.046 0.000 3.213 121 M HA 0.230 4.701 4.480 -0.015 0.000 0.275 121 M C -0.602 175.856 176.300 0.263 0.000 1.424 121 M CA 0.323 55.610 55.300 -0.021 0.000 1.561 121 M CB -0.567 31.767 32.600 -0.443 0.000 1.109 121 M HN 0.081 nan 8.290 nan 0.000 0.552 122 K N 0.139 120.662 120.400 0.205 0.000 2.568 122 K HA 0.901 5.212 4.320 -0.015 0.000 0.273 122 K C -0.978 175.432 176.600 -0.316 0.000 0.951 122 K CA -1.097 55.188 56.287 -0.004 0.000 0.854 122 K CB 2.029 34.521 32.500 -0.013 0.000 1.424 122 K HN 0.353 nan 8.250 nan 0.000 0.427 123 G N 0.345 108.562 108.800 -0.973 0.000 2.649 123 G HA2 0.567 4.518 3.960 -0.015 0.000 0.290 123 G HA3 0.567 4.518 3.960 -0.015 0.000 0.290 123 G C -1.177 173.260 174.900 -0.771 0.000 1.426 123 G CA -0.677 43.836 45.100 -0.980 0.000 0.794 123 G HN 0.775 nan 8.290 nan 0.000 0.483 124 T N -1.783 112.656 114.554 -0.192 0.000 2.928 124 T HA 0.739 5.080 4.350 -0.015 0.000 0.284 124 T C -0.364 174.507 174.700 0.286 0.000 1.008 124 T CA -0.635 61.490 62.100 0.041 0.000 1.057 124 T CB 1.766 70.667 68.868 0.056 0.000 1.018 124 T HN 0.949 nan 8.240 nan 0.000 0.493 125 L N 2.090 123.483 121.223 0.284 0.000 2.493 125 L HA 0.715 5.045 4.340 -0.015 0.000 0.265 125 L C -0.784 176.258 176.870 0.287 0.000 0.954 125 L CA -0.352 54.672 54.840 0.306 0.000 0.844 125 L CB 2.199 44.475 42.059 0.362 0.000 1.302 125 L HN 1.201 nan 8.230 nan 0.000 0.405 126 T N 1.606 116.276 114.554 0.193 0.000 2.900 126 T HA 0.561 4.902 4.350 -0.015 0.000 0.303 126 T C -1.227 173.533 174.700 0.101 0.000 1.142 126 T CA -0.738 61.484 62.100 0.204 0.000 1.007 126 T CB 1.768 70.713 68.868 0.129 0.000 1.156 126 T HN 0.493 nan 8.240 nan 0.000 0.490 127 L N 1.763 123.059 121.223 0.123 0.000 2.264 127 L HA 0.809 5.140 4.340 -0.015 0.000 0.289 127 L C -0.106 176.789 176.870 0.042 0.000 1.044 127 L CA 0.115 54.980 54.840 0.042 0.000 0.807 127 L CB 0.477 42.574 42.059 0.064 0.000 1.192 127 L HN 1.003 nan 8.230 nan 0.000 0.425 128 K N 0.000 120.407 120.400 0.012 0.000 2.780 128 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 128 K CA 0.000 56.297 56.287 0.017 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543