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 1r5u_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAXSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.658 174.700 -0.071 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.925 68.868 0.095 0.000 0.612 3 T N 4.073 118.540 114.554 -0.146 0.000 2.708 3 T HA 0.228 4.578 4.350 0.000 0.000 0.271 3 T C 0.422 174.955 174.700 -0.278 0.000 0.985 3 T CA 0.329 62.259 62.100 -0.283 0.000 1.229 3 T CB -0.723 68.018 68.868 -0.212 0.000 0.934 3 T HN 0.426 nan 8.240 nan 0.000 0.522 4 F N 1.659 121.435 119.950 -0.290 0.000 2.411 4 F HA 0.816 5.343 4.527 0.000 0.000 0.324 4 F C 0.288 175.749 175.800 -0.565 0.000 1.086 4 F CA -2.081 55.655 58.000 -0.440 0.000 1.028 4 F CB 0.846 39.606 39.000 -0.400 0.000 1.284 4 F HN 0.283 nan 8.300 nan 0.000 0.501 5 R N 0.541 120.874 120.500 -0.279 0.000 2.854 5 R HA 0.643 4.983 4.340 0.000 0.000 0.271 5 R C -1.861 174.279 176.300 -0.267 0.000 0.994 5 R CA -0.765 55.135 56.100 -0.334 0.000 0.945 5 R CB 1.582 31.736 30.300 -0.243 0.000 1.194 5 R HN 0.750 nan 8.270 nan 0.000 0.476 6 F N 0.599 120.588 119.950 0.064 0.000 2.483 6 F HA 0.412 4.939 4.527 0.000 0.000 0.329 6 F C 0.389 176.238 175.800 0.082 0.000 1.064 6 F CA -1.097 56.940 58.000 0.061 0.000 0.986 6 F CB 1.482 40.512 39.000 0.050 0.000 1.218 6 F HN 0.411 nan 8.300 nan 0.000 0.484 7 C N 4.328 123.811 119.300 0.306 0.000 2.593 7 C HA 0.363 4.823 4.460 0.000 0.000 0.409 7 C C 1.180 176.123 174.990 -0.078 0.000 1.304 7 C CA -0.843 58.258 59.018 0.140 0.000 2.007 7 C CB -0.452 27.391 27.740 0.172 0.000 2.614 7 C HN 1.004 nan 8.230 nan 0.000 0.585 8 R N 4.610 124.916 120.500 -0.325 0.000 3.313 8 R HA 0.137 4.477 4.340 0.000 0.000 0.183 8 R C 0.934 177.097 176.300 -0.229 0.000 0.873 8 R CA 0.679 56.643 56.100 -0.227 0.000 1.253 8 R CB -0.259 29.883 30.300 -0.264 0.000 0.675 8 R HN 0.770 nan 8.270 nan 0.000 0.479 9 D N -0.552 119.740 120.400 -0.181 0.000 4.401 9 D HA -0.352 4.288 4.640 0.000 0.000 0.275 9 D C 1.592 177.840 176.300 -0.086 0.000 0.559 9 D CA 2.498 56.423 54.000 -0.126 0.000 1.014 9 D CB -1.502 39.211 40.800 -0.144 0.000 0.502 9 D HN 0.805 nan 8.370 nan 0.000 0.351 10 C N 0.783 120.039 119.300 -0.074 0.000 2.491 10 C HA 0.185 4.645 4.460 0.000 0.000 0.277 10 C C 1.284 176.244 174.990 -0.051 0.000 1.455 10 C CA 0.328 59.321 59.018 -0.041 0.000 1.758 10 C CB -1.524 26.212 27.740 -0.007 0.000 1.745 10 C HN 0.626 nan 8.230 nan 0.000 0.558 11 N N 1.530 120.193 118.700 -0.062 0.000 2.696 11 N HA -0.214 4.526 4.740 0.000 0.000 0.249 11 N C -0.317 175.086 175.510 -0.179 0.000 1.090 11 N CA 0.864 53.851 53.050 -0.106 0.000 0.716 11 N CB -1.825 36.575 38.487 -0.145 0.000 1.020 11 N HN 0.851 nan 8.380 nan 0.000 0.548 12 N N -0.718 117.954 118.700 -0.045 0.000 2.495 12 N HA 0.338 5.078 4.740 0.000 0.000 0.294 12 N C 0.163 175.751 175.510 0.129 0.000 1.276 12 N CA -0.669 52.370 53.050 -0.019 0.000 0.973 12 N CB 0.507 39.039 38.487 0.074 0.000 1.143 12 N HN 0.181 nan 8.380 nan 0.000 0.589 13 M N 1.789 121.485 119.600 0.160 0.000 2.235 13 M HA 0.266 4.746 4.480 0.000 0.000 0.351 13 M C -1.270 175.054 176.300 0.040 0.000 1.178 13 M CA -0.292 55.106 55.300 0.164 0.000 1.143 13 M CB 0.511 32.998 32.600 -0.189 0.000 1.530 13 M HN 0.338 nan 8.290 nan 0.000 0.461 14 L N 5.671 126.915 121.223 0.034 0.000 2.276 14 L HA 0.357 4.697 4.340 0.000 0.000 0.286 14 L C -1.221 175.709 176.870 0.100 0.000 1.061 14 L CA -0.673 54.273 54.840 0.177 0.000 0.807 14 L CB 0.486 42.674 42.059 0.214 0.000 1.177 14 L HN 0.636 nan 8.230 nan 0.000 0.429 15 Y N 3.650 124.089 120.300 0.233 0.000 2.453 15 Y HA 0.475 5.025 4.550 0.000 0.000 0.326 15 Y C -2.083 173.980 175.900 0.271 0.000 1.186 15 Y CA -2.964 55.277 58.100 0.236 0.000 1.200 15 Y CB 0.550 39.073 38.460 0.104 0.000 1.247 15 Y HN 0.372 nan 8.280 nan 0.000 0.482 16 P HA 0.461 nan 4.420 nan 0.000 0.292 16 P C -1.012 176.215 177.300 -0.122 0.000 1.283 16 P CA -0.585 62.384 63.100 -0.219 0.000 0.835 16 P CB 1.907 33.394 31.700 -0.354 0.000 1.017 17 R N 0.686 121.069 120.500 -0.195 0.000 2.739 17 R HA 0.354 4.694 4.340 0.000 0.000 0.271 17 R C -0.619 175.601 176.300 -0.135 0.000 1.010 17 R CA -0.805 55.225 56.100 -0.116 0.000 0.897 17 R CB 2.378 32.638 30.300 -0.066 0.000 1.236 17 R HN 0.536 nan 8.270 nan 0.000 0.466 18 E N 1.665 121.810 120.200 -0.092 0.000 2.175 18 E HA 0.044 4.394 4.350 0.000 0.000 0.278 18 E C -1.083 175.480 176.600 -0.061 0.000 0.969 18 E CA -0.411 55.941 56.400 -0.080 0.000 0.796 18 E CB 1.264 30.927 29.700 -0.062 0.000 1.104 18 E HN 0.424 nan 8.360 nan 0.000 0.395 19 D N 4.936 125.302 120.400 -0.058 0.000 2.468 19 D HA 0.061 4.701 4.640 0.000 0.000 0.218 19 D C 0.302 176.581 176.300 -0.035 0.000 1.155 19 D CA -0.099 53.875 54.000 -0.044 0.000 0.924 19 D CB 0.654 41.429 40.800 -0.042 0.000 1.029 19 D HN 0.465 nan 8.370 nan 0.000 0.515 20 K N 1.864 122.246 120.400 -0.031 0.000 2.360 20 K HA -0.123 4.197 4.320 0.000 0.000 0.201 20 K C 1.472 178.059 176.600 -0.020 0.000 1.046 20 K CA 0.805 57.077 56.287 -0.025 0.000 0.945 20 K CB 0.488 32.975 32.500 -0.023 0.000 0.750 20 K HN 0.493 nan 8.250 nan 0.000 0.464 21 E N 0.663 120.851 120.200 -0.020 0.000 2.046 21 E HA -0.066 4.284 4.350 0.000 0.000 0.190 21 E C 1.206 177.797 176.600 -0.015 0.000 0.982 21 E CA 0.754 57.145 56.400 -0.016 0.000 0.800 21 E CB 0.125 29.816 29.700 -0.015 0.000 0.756 21 E HN 0.298 nan 8.360 nan 0.000 0.449 22 N N 0.507 119.197 118.700 -0.017 0.000 2.177 22 N HA 0.041 4.781 4.740 0.000 0.000 0.218 22 N C -0.851 174.650 175.510 -0.016 0.000 1.182 22 N CA 0.007 53.049 53.050 -0.015 0.000 0.882 22 N CB 0.680 39.159 38.487 -0.013 0.000 1.052 22 N HN 0.043 nan 8.380 nan 0.000 0.519 23 N N 1.963 120.650 118.700 -0.020 0.000 2.573 23 N HA -0.193 4.547 4.740 0.000 0.000 0.280 23 N C -0.505 174.990 175.510 -0.025 0.000 1.187 23 N CA 0.933 53.970 53.050 -0.023 0.000 0.717 23 N CB -0.609 37.868 38.487 -0.017 0.000 0.899 23 N HN 0.600 nan 8.380 nan 0.000 0.546 24 R N -1.491 118.988 120.500 -0.035 0.000 2.752 24 R HA 0.684 5.024 4.340 0.000 0.000 0.271 24 R C -1.405 174.855 176.300 -0.068 0.000 1.026 24 R CA -1.153 54.923 56.100 -0.040 0.000 0.901 24 R CB 0.848 31.130 30.300 -0.030 0.000 1.243 24 R HN 0.021 nan 8.270 nan 0.000 0.463 25 L N 1.585 122.759 121.223 -0.081 0.000 2.309 25 L HA 0.605 4.945 4.340 0.000 0.000 0.282 25 L C -1.360 175.394 176.870 -0.193 0.000 1.036 25 L CA -0.622 54.122 54.840 -0.160 0.000 0.806 25 L CB 1.373 43.329 42.059 -0.172 0.000 1.220 25 L HN 0.643 nan 8.230 nan 0.000 0.429 26 L N 4.602 125.648 121.223 -0.295 0.000 2.409 26 L HA 0.520 4.860 4.340 0.000 0.000 0.262 26 L C -1.340 175.293 176.870 -0.394 0.000 0.992 26 L CA -0.533 54.164 54.840 -0.238 0.000 0.817 26 L CB 2.162 44.146 42.059 -0.125 0.000 1.350 26 L HN 0.410 nan 8.230 nan 0.000 0.411 27 F N 0.743 120.694 119.950 0.001 0.000 2.467 27 F HA 0.407 4.934 4.527 0.000 0.000 0.336 27 F C 0.069 175.886 175.800 0.028 0.000 1.123 27 F CA -0.524 57.498 58.000 0.038 0.000 0.964 27 F CB 1.887 40.917 39.000 0.050 0.000 1.136 27 F HN 0.433 nan 8.300 nan 0.000 0.447 28 E N 1.201 121.544 120.200 0.237 0.000 2.238 28 E HA 0.421 4.771 4.350 0.000 0.000 0.267 28 E C -1.252 175.518 176.600 0.283 0.000 0.887 28 E CA -1.135 55.366 56.400 0.169 0.000 0.769 28 E CB 1.836 31.582 29.700 0.076 0.000 1.187 28 E HN 0.581 nan 8.360 nan 0.000 0.416 29 C N 5.259 124.732 119.300 0.289 0.000 2.305 29 C HA 0.238 4.698 4.460 0.000 0.000 0.378 29 C C 1.287 176.391 174.990 0.190 0.000 1.047 29 C CA -0.659 58.547 59.018 0.314 0.000 1.385 29 C CB -1.535 26.410 27.740 0.342 0.000 1.825 29 C HN 0.898 nan 8.230 nan 0.000 0.508 30 R N 2.448 123.017 120.500 0.115 0.000 2.387 30 R HA -0.044 4.296 4.340 0.000 0.000 0.203 30 R C 1.069 177.372 176.300 0.005 0.000 1.121 30 R CA 1.062 57.144 56.100 -0.030 0.000 1.129 30 R CB -0.665 29.481 30.300 -0.257 0.000 0.905 30 R HN 0.657 nan 8.270 nan 0.000 0.477 31 T N -0.629 113.970 114.554 0.075 0.000 3.039 31 T HA 0.043 4.393 4.350 0.000 0.000 0.250 31 T C 1.468 176.199 174.700 0.052 0.000 1.052 31 T CA 0.832 62.968 62.100 0.060 0.000 1.125 31 T CB 0.120 69.037 68.868 0.081 0.000 0.908 31 T HN 0.656 nan 8.240 nan 0.000 0.473 32 C N -0.102 119.244 119.300 0.077 0.000 2.998 32 C HA 0.739 5.199 4.460 0.000 0.000 0.079 32 C C 1.231 176.267 174.990 0.077 0.000 2.378 32 C CA 0.647 59.708 59.018 0.072 0.000 1.362 32 C CB 0.614 28.405 27.740 0.086 0.000 2.292 32 C HN 0.349 nan 8.230 nan 0.000 0.460 33 S N -1.292 114.476 115.700 0.114 0.000 2.849 33 S HA 0.174 4.644 4.470 0.000 0.000 0.226 33 S C -0.540 174.141 174.600 0.135 0.000 0.809 33 S CA -0.186 58.072 58.200 0.096 0.000 1.324 33 S CB -1.286 61.951 63.200 0.062 0.000 1.275 33 S HN 0.908 nan 8.310 nan 0.000 0.585 34 Y N 2.467 122.798 120.300 0.053 0.000 2.330 34 Y HA 0.639 5.189 4.550 0.000 0.000 0.341 34 Y C -0.442 175.504 175.900 0.076 0.000 1.278 34 Y CA -0.005 58.132 58.100 0.062 0.000 1.453 34 Y CB 0.845 39.347 38.460 0.070 0.000 1.342 34 Y HN 0.192 nan 8.280 nan 0.000 0.590 35 V N 4.281 123.656 119.914 -0.897 0.000 3.023 35 V HA 0.325 4.445 4.120 0.000 0.000 0.294 35 V C -1.240 174.436 176.094 -0.697 0.000 1.324 35 V CA -0.940 60.984 62.300 -0.626 0.000 0.979 35 V CB 1.915 33.595 31.823 -0.238 0.000 1.093 35 V HN 0.860 nan 8.190 nan 0.000 0.434 36 E N 2.090 122.069 120.200 -0.367 0.000 2.446 36 E HA 0.670 5.020 4.350 0.000 0.000 0.276 36 E C -0.883 175.720 176.600 0.005 0.000 0.969 36 E CA -1.089 55.222 56.400 -0.149 0.000 0.800 36 E CB 2.441 32.122 29.700 -0.031 0.000 1.341 36 E HN 0.737 nan 8.360 nan 0.000 0.460 37 E N 0.736 120.959 120.200 0.039 0.000 2.620 37 E HA 0.552 4.902 4.350 0.000 0.000 0.255 37 E C -0.276 176.424 176.600 0.168 0.000 1.346 37 E CA -0.922 55.513 56.400 0.059 0.000 1.013 37 E CB 0.527 30.250 29.700 0.038 0.000 1.131 37 E HN 0.570 nan 8.360 nan 0.000 0.608 41 P HA 0.257 nan 4.420 nan 0.000 0.245 41 P C 0.209 177.540 177.300 0.052 0.000 1.212 41 P CA 0.040 63.165 63.100 0.043 0.000 0.774 41 P CB -0.204 31.517 31.700 0.034 0.000 0.999 42 L N 0.614 121.867 121.223 0.050 0.000 2.416 42 L HA 0.065 4.405 4.340 0.000 0.000 0.272 42 L C 1.122 178.040 176.870 0.079 0.000 1.161 42 L CA 0.395 55.269 54.840 0.057 0.000 0.845 42 L CB 1.144 43.225 42.059 0.036 0.000 1.119 42 L HN -0.264 nan 8.230 nan 0.000 0.464 43 V N 4.396 124.375 119.914 0.109 0.000 3.159 43 V HA 0.197 4.317 4.120 0.000 0.000 0.234 43 V C -0.625 175.591 176.094 0.204 0.000 1.313 43 V CA -0.107 62.282 62.300 0.148 0.000 1.271 43 V CB 0.289 32.202 31.823 0.149 0.000 1.053 43 V HN 0.720 nan 8.190 nan 0.000 0.476 44 Y N 1.138 121.471 120.300 0.055 0.000 2.536 44 Y HA 0.795 5.345 4.550 0.000 0.000 0.347 44 Y C -0.467 175.468 175.900 0.058 0.000 1.000 44 Y CA -1.409 56.724 58.100 0.056 0.000 1.051 44 Y CB 1.734 40.223 38.460 0.047 0.000 1.259 44 Y HN 0.170 nan 8.280 nan 0.000 0.468 45 R N 2.660 122.758 120.500 -0.670 0.000 2.535 45 R HA 0.295 4.635 4.340 0.000 0.000 0.274 45 R C -1.381 174.563 176.300 -0.592 0.000 1.090 45 R CA -0.327 55.519 56.100 -0.423 0.000 0.930 45 R CB 0.674 30.857 30.300 -0.196 0.000 1.223 45 R HN 0.890 nan 8.270 nan 0.000 0.441 46 H N 2.381 121.208 119.070 -0.405 0.000 2.348 46 H HA 0.436 4.992 4.556 0.000 0.000 0.306 46 H C -0.751 174.511 175.328 -0.111 0.000 1.034 46 H CA 1.551 57.455 56.048 -0.240 0.000 1.395 46 H CB 0.554 30.304 29.762 -0.020 0.000 1.495 46 H HN 0.699 nan 8.280 nan 0.000 0.616 47 E N -0.015 120.080 120.200 -0.175 0.000 6.822 47 E HA -0.163 4.187 4.350 0.000 0.000 0.220 47 E C 0.072 176.461 176.600 -0.352 0.000 1.203 47 E CA 0.574 56.851 56.400 -0.205 0.000 1.484 47 E CB -0.864 28.743 29.700 -0.155 0.000 0.945 47 E HN 0.449 nan 8.360 nan 0.000 0.289 48 L N 2.615 123.704 121.223 -0.223 0.000 2.463 48 L HA 0.258 4.598 4.340 0.000 0.000 0.219 48 L C 1.056 177.867 176.870 -0.100 0.000 1.088 48 L CA 0.606 55.337 54.840 -0.181 0.000 0.849 48 L CB 0.291 42.317 42.059 -0.055 0.000 1.012 48 L HN 0.399 nan 8.230 nan 0.000 0.468 49 I N 0.010 120.536 120.570 -0.074 0.000 2.437 49 I HA 0.233 4.403 4.170 0.000 0.000 0.279 49 I C -0.622 175.467 176.117 -0.047 0.000 1.028 49 I CA -0.028 61.247 61.300 -0.042 0.000 1.142 49 I CB 1.548 39.537 38.000 -0.019 0.000 1.266 49 I HN -0.098 nan 8.210 nan 0.000 0.461 50 T N 3.711 118.235 114.554 -0.049 0.000 2.912 50 T HA 0.332 4.682 4.350 0.000 0.000 0.288 50 T C 0.590 175.277 174.700 -0.021 0.000 1.030 50 T CA -0.533 61.540 62.100 -0.045 0.000 1.020 50 T CB 1.959 70.786 68.868 -0.068 0.000 1.056 50 T HN 0.379 nan 8.240 nan 0.000 0.480 51 N N 0.650 119.342 118.700 -0.013 0.000 2.407 51 N HA 0.161 4.901 4.740 0.000 0.000 0.182 51 N C 0.722 176.222 175.510 -0.017 0.000 1.079 51 N CA -0.152 52.903 53.050 0.007 0.000 0.882 51 N CB -0.025 38.483 38.487 0.034 0.000 1.106 51 N HN 0.767 nan 8.380 nan 0.000 0.461 52 I N -0.544 120.008 120.570 -0.030 0.000 2.741 52 I HA 0.251 4.421 4.170 0.000 0.000 0.288 52 I C 1.096 177.177 176.117 -0.059 0.000 1.192 52 I CA 0.795 62.070 61.300 -0.042 0.000 1.426 52 I CB 0.055 38.029 38.000 -0.044 0.000 1.367 52 I HN 0.297 nan 8.210 nan 0.000 0.563 53 G N 3.978 112.732 108.800 -0.077 0.000 2.352 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.204 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.204 53 G C 0.605 175.414 174.900 -0.151 0.000 1.004 53 G CA 0.261 45.302 45.100 -0.099 0.000 0.648 53 G HN 0.703 nan 8.290 nan 0.000 0.491 54 E N 0.524 120.608 120.200 -0.194 0.000 2.007 54 E HA -0.042 4.308 4.350 0.000 0.000 0.203 54 E C 0.767 177.105 176.600 -0.436 0.000 1.020 54 E CA 1.441 57.597 56.400 -0.406 0.000 0.845 54 E CB -0.273 29.074 29.700 -0.588 0.000 0.779 54 E HN 0.353 nan 8.360 nan 0.000 0.466 55 T N 0.938 115.274 114.554 -0.364 0.000 2.738 55 T HA 0.417 4.767 4.350 0.000 0.000 0.293 55 T C -0.593 174.040 174.700 -0.112 0.000 0.913 55 T CA 0.031 62.049 62.100 -0.136 0.000 1.103 55 T CB 0.605 69.464 68.868 -0.015 0.000 0.880 55 T HN 0.282 nan 8.240 nan 0.000 0.526 56 A N 2.519 125.249 122.820 -0.149 0.000 2.500 56 A HA 0.674 4.994 4.320 0.000 0.000 0.291 56 A C 0.662 178.122 177.584 -0.208 0.000 1.048 56 A CA -0.202 51.743 52.037 -0.153 0.000 0.791 56 A CB 0.708 19.618 19.000 -0.150 0.000 1.309 56 A HN 1.293 nan 8.150 nan 0.000 0.397 57 G N 0.654 109.363 108.800 -0.152 0.000 2.165 57 G HA2 0.005 3.965 3.960 0.000 0.000 0.226 57 G HA3 0.005 3.965 3.960 0.000 0.000 0.226 57 G C -0.010 174.792 174.900 -0.163 0.000 1.035 57 G CA 0.069 45.070 45.100 -0.165 0.000 0.744 57 G HN 1.637 nan 8.290 nan 0.000 0.501 58 V N 1.339 121.194 119.914 -0.098 0.000 2.258 58 V HA 0.452 4.572 4.120 0.000 0.000 0.258 58 V C 0.753 176.839 176.094 -0.014 0.000 1.121 58 V CA -0.446 61.834 62.300 -0.034 0.000 0.942 58 V CB 0.989 32.836 31.823 0.040 0.000 1.170 58 V HN 0.312 nan 8.190 nan 0.000 0.487 59 V N 3.310 123.209 119.914 -0.026 0.000 2.834 59 V HA 0.254 4.374 4.120 0.000 0.000 0.313 59 V C 1.274 177.371 176.094 0.004 0.000 1.060 59 V CA -0.481 61.811 62.300 -0.014 0.000 0.989 59 V CB 1.894 33.700 31.823 -0.030 0.000 1.041 59 V HN 0.683 nan 8.190 nan 0.000 0.459 60 Q N 1.457 121.262 119.800 0.009 0.000 2.096 60 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 60 Q C 1.450 177.460 176.000 0.017 0.000 0.993 60 Q CA 2.455 58.270 55.803 0.019 0.000 0.862 60 Q CB -0.212 28.535 28.738 0.016 0.000 0.915 60 Q HN 0.802 nan 8.270 nan 0.000 0.416 61 D N -0.207 120.196 120.400 0.005 0.000 2.378 61 D HA -0.065 4.575 4.640 0.000 0.000 0.227 61 D C 1.613 177.912 176.300 -0.002 0.000 1.012 61 D CA 0.212 54.213 54.000 0.002 0.000 0.905 61 D CB -0.126 40.670 40.800 -0.006 0.000 0.895 61 D HN 0.417 nan 8.370 nan 0.000 0.532 62 I N 1.279 121.848 120.570 -0.001 0.000 2.185 62 I HA -0.265 3.905 4.170 0.000 0.000 0.246 62 I C 2.244 178.366 176.117 0.009 0.000 1.088 62 I CA 1.525 62.820 61.300 -0.008 0.000 1.347 62 I CB -0.157 37.845 38.000 0.004 0.000 1.041 62 I HN -0.005 nan 8.210 nan 0.000 0.415 63 G N -0.052 108.767 108.800 0.030 0.000 2.517 63 G HA2 -0.346 3.614 3.960 0.000 0.000 0.222 63 G HA3 -0.346 3.614 3.960 0.000 0.000 0.222 63 G C 1.515 176.428 174.900 0.022 0.000 1.109 63 G CA 1.105 46.228 45.100 0.039 0.000 0.746 63 G HN 0.604 nan 8.290 nan 0.000 0.576 64 S N -0.498 115.208 115.700 0.010 0.000 2.593 64 S HA 0.099 4.569 4.470 0.000 0.000 0.217 64 S C 0.499 175.093 174.600 -0.009 0.000 0.966 64 S CA -0.060 58.142 58.200 0.003 0.000 0.914 64 S CB 0.245 63.445 63.200 0.001 0.000 0.776 64 S HN 0.260 nan 8.310 nan 0.000 0.523 65 D N 3.375 123.765 120.400 -0.018 0.000 2.317 65 D HA 0.189 4.829 4.640 0.000 0.000 0.252 65 D C -1.298 174.983 176.300 -0.032 0.000 1.174 65 D CA -1.812 52.168 54.000 -0.033 0.000 0.866 65 D CB 1.727 42.495 40.800 -0.053 0.000 1.127 65 D HN 0.104 nan 8.370 nan 0.000 0.467 66 P HA -0.067 nan 4.420 nan 0.000 0.227 66 P C 1.046 178.322 177.300 -0.040 0.000 1.161 66 P CA 0.699 63.782 63.100 -0.027 0.000 0.788 66 P CB 0.091 31.780 31.700 -0.019 0.000 0.822 67 T N -2.838 111.685 114.554 -0.052 0.000 3.085 67 T HA 0.099 4.449 4.350 0.000 0.000 0.263 67 T C 0.970 175.614 174.700 -0.093 0.000 1.127 67 T CA 0.066 62.127 62.100 -0.064 0.000 1.103 67 T CB -0.625 68.204 68.868 -0.066 0.000 0.921 67 T HN -0.024 nan 8.240 nan 0.000 0.510 68 L N 3.224 124.385 121.223 -0.103 0.000 2.349 68 L HA 0.410 4.750 4.340 0.000 0.000 0.275 68 L C -1.812 174.939 176.870 -0.198 0.000 1.115 68 L CA -2.407 52.338 54.840 -0.159 0.000 0.820 68 L CB 0.817 42.805 42.059 -0.119 0.000 1.135 68 L HN 0.081 nan 8.230 nan 0.000 0.445 69 P HA 0.266 nan 4.420 nan 0.000 0.276 69 P C -1.285 175.866 177.300 -0.247 0.000 1.261 69 P CA -0.600 62.288 63.100 -0.354 0.000 0.800 69 P CB 0.907 32.264 31.700 -0.571 0.000 1.066 70 R N 0.297 120.854 120.500 0.095 0.000 2.502 70 R HA 0.390 4.730 4.340 0.000 0.000 0.300 70 R C 0.297 176.847 176.300 0.417 0.000 0.984 70 R CA -0.508 55.755 56.100 0.273 0.000 0.882 70 R CB 1.810 32.205 30.300 0.158 0.000 1.180 70 R HN 0.597 nan 8.270 nan 0.000 0.444 71 S N 0.555 116.573 115.700 0.530 0.000 2.666 71 S HA 0.255 4.725 4.470 0.000 0.000 0.279 71 S C 0.074 174.796 174.600 0.204 0.000 1.149 71 S CA -0.778 57.613 58.200 0.318 0.000 1.020 71 S CB 0.894 64.233 63.200 0.232 0.000 1.127 71 S HN 0.642 nan 8.310 nan 0.000 0.537 72 D N -0.043 120.427 120.400 0.116 0.000 2.551 72 D HA 0.356 4.996 4.640 0.000 0.000 0.294 72 D C -0.088 176.226 176.300 0.023 0.000 1.201 72 D CA -0.545 53.497 54.000 0.071 0.000 0.941 72 D CB 0.091 40.919 40.800 0.047 0.000 0.995 72 D HN 0.412 nan 8.370 nan 0.000 0.502 73 R N 0.241 120.759 120.500 0.030 0.000 2.950 73 R HA 0.555 4.895 4.340 0.000 0.000 0.253 73 R C -0.337 175.921 176.300 -0.071 0.000 1.168 73 R CA -0.904 55.161 56.100 -0.059 0.000 1.014 73 R CB 1.632 31.841 30.300 -0.153 0.000 1.228 73 R HN 0.141 nan 8.270 nan 0.000 0.487 74 E N 0.457 120.533 120.200 -0.207 0.000 2.207 74 E HA 0.313 4.663 4.350 0.000 0.000 0.270 74 E C -0.745 175.515 176.600 -0.567 0.000 0.927 74 E CA -0.884 55.390 56.400 -0.210 0.000 0.799 74 E CB 1.649 31.305 29.700 -0.072 0.000 1.172 74 E HN 0.469 nan 8.360 nan 0.000 0.404 75 C N 2.734 121.772 119.300 -0.437 0.000 2.576 75 C HA 0.140 4.600 4.460 0.000 0.000 0.401 75 C C -1.319 173.355 174.990 -0.525 0.000 1.314 75 C CA -1.424 57.232 59.018 -0.603 0.000 1.855 75 C CB -0.441 27.265 27.740 -0.057 0.000 2.537 75 C HN 0.678 nan 8.230 nan 0.000 0.578 76 P HA -0.186 nan 4.420 nan 0.000 0.219 76 P C 1.500 178.527 177.300 -0.455 0.000 1.145 76 P CA 1.579 64.470 63.100 -0.349 0.000 0.813 76 P CB 0.123 31.726 31.700 -0.161 0.000 0.771 77 K N -0.903 119.234 120.400 -0.437 0.000 2.025 77 K HA -0.022 4.298 4.320 0.000 0.000 0.211 77 K C 1.642 177.925 176.600 -0.528 0.000 1.029 77 K CA 1.747 57.742 56.287 -0.487 0.000 0.948 77 K CB -0.671 31.502 32.500 -0.545 0.000 0.768 77 K HN 0.220 nan 8.250 nan 0.000 0.446 78 C N 0.871 119.968 119.300 -0.340 0.000 2.559 78 C HA 0.316 4.776 4.460 0.000 0.000 0.300 78 C C 0.234 175.157 174.990 -0.112 0.000 1.288 78 C CA -0.671 58.232 59.018 -0.192 0.000 1.699 78 C CB -1.865 25.834 27.740 -0.068 0.000 1.819 78 C HN 0.490 nan 8.230 nan 0.000 0.600 79 H N 0.827 119.846 119.070 -0.085 0.000 2.635 79 H HA -0.159 4.397 4.556 0.000 0.000 0.314 79 H C 0.454 175.747 175.328 -0.058 0.000 1.071 79 H CA 1.383 57.375 56.048 -0.093 0.000 1.144 79 H CB -1.682 28.032 29.762 -0.079 0.000 1.405 79 H HN 0.700 nan 8.280 nan 0.000 0.398 80 S N -0.092 115.624 115.700 0.028 0.000 2.601 80 S HA 0.370 4.840 4.470 0.000 0.000 0.271 80 S C 1.362 175.992 174.600 0.049 0.000 1.305 80 S CA -0.742 57.486 58.200 0.047 0.000 1.022 80 S CB 1.707 64.939 63.200 0.054 0.000 0.940 80 S HN 0.374 nan 8.310 nan 0.000 0.525 81 R N 0.395 120.932 120.500 0.061 0.000 2.552 81 R HA 0.168 4.508 4.340 0.000 0.000 0.314 81 R C -0.494 175.871 176.300 0.108 0.000 1.041 81 R CA 0.059 56.203 56.100 0.073 0.000 1.076 81 R CB 0.314 30.645 30.300 0.052 0.000 1.290 81 R HN 0.608 nan 8.270 nan 0.000 0.563 82 E N 1.557 121.830 120.200 0.121 0.000 2.070 82 E HA 0.187 4.537 4.350 0.000 0.000 0.261 82 E C -0.661 176.053 176.600 0.189 0.000 0.926 82 E CA -0.409 56.073 56.400 0.136 0.000 0.760 82 E CB 0.798 30.560 29.700 0.104 0.000 1.133 82 E HN 0.181 nan 8.360 nan 0.000 0.420 83 N N 1.277 120.120 118.700 0.239 0.000 2.545 83 N HA 0.534 5.274 4.740 0.000 0.000 0.289 83 N C -1.264 174.410 175.510 0.273 0.000 1.279 83 N CA -0.774 52.462 53.050 0.309 0.000 0.824 83 N CB 2.243 41.010 38.487 0.466 0.000 1.395 83 N HN 0.136 nan 8.380 nan 0.000 0.526 84 V N 1.525 121.598 119.914 0.265 0.000 2.697 84 V HA 0.537 4.657 4.120 0.000 0.000 0.300 84 V C -1.478 174.720 176.094 0.173 0.000 1.115 84 V CA -0.625 61.776 62.300 0.167 0.000 0.912 84 V CB 0.588 32.475 31.823 0.106 0.000 1.024 84 V HN 0.696 nan 8.190 nan 0.000 0.431 85 F N 6.253 126.165 119.950 -0.063 0.000 2.846 85 F HA 1.056 5.583 4.527 0.000 0.000 0.388 85 F C -0.809 174.918 175.800 -0.122 0.000 1.259 85 F CA -1.176 56.575 58.000 -0.414 0.000 1.118 85 F CB 1.348 39.771 39.000 -0.961 0.000 1.512 85 F HN 0.608 nan 8.300 nan 0.000 0.502 86 F N -2.484 117.453 119.950 -0.021 0.000 2.940 86 F HA 0.340 4.867 4.527 0.000 0.000 0.334 86 F C -1.490 174.365 175.800 0.092 0.000 1.129 86 F CA -1.440 56.512 58.000 -0.079 0.000 0.893 86 F CB 0.456 39.365 39.000 -0.150 0.000 1.363 86 F HN 0.756 nan 8.300 nan 0.000 0.452 87 Q N 0.809 120.780 119.800 0.285 0.000 2.212 87 Q HA 0.530 4.870 4.340 0.000 0.000 0.238 87 Q C 0.067 176.259 176.000 0.319 0.000 0.955 87 Q CA -0.775 55.171 55.803 0.240 0.000 0.906 87 Q CB 1.705 30.537 28.738 0.156 0.000 1.215 87 Q HN 0.865 nan 8.270 nan 0.000 0.478 88 S N 0.599 116.453 115.700 0.256 0.000 2.631 88 S HA -0.143 4.327 4.470 0.000 0.000 0.311 88 S C 0.743 175.352 174.600 0.015 0.000 1.254 88 S CA 0.180 58.403 58.200 0.038 0.000 1.039 88 S CB 0.402 63.658 63.200 0.092 0.000 0.753 88 S HN 0.576 nan 8.310 nan 0.000 0.494 89 Q N 2.074 121.819 119.800 -0.091 0.000 2.302 89 Q HA 0.083 4.423 4.340 0.000 0.000 0.202 89 Q C 0.354 176.305 176.000 -0.081 0.000 0.936 89 Q CA 0.790 56.531 55.803 -0.104 0.000 0.886 89 Q CB -0.123 28.508 28.738 -0.178 0.000 0.986 89 Q HN 0.762 nan 8.270 nan 0.000 0.487 90 Q N 1.431 121.187 119.800 -0.073 0.000 2.300 90 Q HA 0.062 4.402 4.340 0.000 0.000 0.280 90 Q C -0.130 175.852 176.000 -0.031 0.000 1.033 90 Q CA 0.257 56.029 55.803 -0.050 0.000 0.903 90 Q CB 0.503 29.218 28.738 -0.039 0.000 1.195 90 Q HN -0.208 nan 8.270 nan 0.000 0.386 91 R N 3.145 123.628 120.500 -0.029 0.000 3.070 91 R HA 0.266 4.606 4.340 0.000 0.000 0.252 91 R C -0.284 176.009 176.300 -0.012 0.000 1.370 91 R CA -0.106 55.983 56.100 -0.019 0.000 1.482 91 R CB -0.220 30.066 30.300 -0.023 0.000 1.220 91 R HN 0.549 nan 8.270 nan 0.000 0.622 92 R N 0.057 120.553 120.500 -0.006 0.000 2.923 92 R HA 0.336 4.676 4.340 0.000 0.000 0.252 92 R C 0.693 176.996 176.300 0.004 0.000 1.130 92 R CA -0.628 55.470 56.100 -0.003 0.000 1.043 92 R CB 1.372 31.669 30.300 -0.005 0.000 1.205 92 R HN 0.089 nan 8.270 nan 0.000 0.495 93 K N -0.021 120.382 120.400 0.005 0.000 2.044 93 K HA -0.040 4.280 4.320 0.000 0.000 0.204 93 K C 0.318 176.924 176.600 0.011 0.000 1.049 93 K CA 1.451 57.743 56.287 0.008 0.000 0.945 93 K CB 0.156 32.660 32.500 0.007 0.000 0.724 93 K HN 0.611 nan 8.250 nan 0.000 0.440 94 D N 1.312 121.718 120.400 0.010 0.000 2.538 94 D HA -0.008 4.632 4.640 0.000 0.000 0.234 94 D C -0.448 175.863 176.300 0.018 0.000 1.191 94 D CA 0.086 54.093 54.000 0.013 0.000 0.828 94 D CB -0.104 40.702 40.800 0.010 0.000 0.981 94 D HN -0.111 nan 8.370 nan 0.000 0.490 95 T N 1.188 115.756 114.554 0.022 0.000 2.869 95 T HA 0.228 4.578 4.350 0.000 0.000 0.295 95 T C 0.707 175.434 174.700 0.045 0.000 0.987 95 T CA -0.551 61.570 62.100 0.035 0.000 1.109 95 T CB 1.318 70.207 68.868 0.035 0.000 0.932 95 T HN 0.248 nan 8.240 nan 0.000 0.518 96 S N 3.125 118.860 115.700 0.059 0.000 2.572 96 S HA 0.184 4.654 4.470 0.000 0.000 0.279 96 S C 0.999 175.639 174.600 0.067 0.000 1.341 96 S CA -0.737 57.495 58.200 0.055 0.000 1.043 96 S CB 0.357 63.589 63.200 0.054 0.000 0.887 96 S HN 0.725 nan 8.310 nan 0.000 0.516 97 M N 2.269 121.893 119.600 0.040 0.000 2.628 97 M HA 0.112 4.592 4.480 0.000 0.000 0.232 97 M C -0.087 176.225 176.300 0.020 0.000 1.128 97 M CA -0.081 55.243 55.300 0.039 0.000 1.040 97 M CB -0.220 32.394 32.600 0.024 0.000 1.608 97 M HN 0.607 nan 8.290 nan 0.000 0.507 98 V N 1.359 121.274 119.914 0.002 0.000 3.239 98 V HA -0.139 3.981 4.120 0.000 0.000 0.297 98 V C 0.432 176.433 176.094 -0.155 0.000 1.206 98 V CA 0.694 62.932 62.300 -0.104 0.000 1.325 98 V CB 0.256 31.978 31.823 -0.168 0.000 0.981 98 V HN 0.276 nan 8.190 nan 0.000 0.513 99 L N 2.493 123.507 121.223 -0.349 0.000 2.330 99 L HA 0.628 4.968 4.340 0.000 0.000 0.271 99 L C -1.066 175.280 176.870 -0.873 0.000 1.013 99 L CA -0.389 54.166 54.840 -0.475 0.000 0.816 99 L CB 1.783 43.511 42.059 -0.551 0.000 1.287 99 L HN 0.448 nan 8.230 nan 0.000 0.435 100 F N 1.015 120.428 119.950 -0.895 0.000 2.529 100 F HA 0.554 5.081 4.527 0.000 0.000 0.320 100 F C -0.493 174.609 175.800 -1.163 0.000 1.118 100 F CA -0.534 56.953 58.000 -0.856 0.000 0.915 100 F CB 1.573 40.063 39.000 -0.850 0.000 1.161 100 F HN 0.044 nan 8.300 nan 0.000 0.445 101 F N 1.641 121.166 119.950 -0.709 0.000 2.522 101 F HA 0.750 5.277 4.527 0.000 0.000 0.324 101 F C -0.430 175.082 175.800 -0.479 0.000 1.077 101 F CA -1.368 56.171 58.000 -0.769 0.000 0.944 101 F CB 1.829 39.784 39.000 -1.742 0.000 1.175 101 F HN -0.000 nan 8.300 nan 0.000 0.468 102 V N 2.028 121.967 119.914 0.042 0.000 2.380 102 V HA 0.165 4.285 4.120 0.000 0.000 0.286 102 V C -0.365 175.876 176.094 0.245 0.000 1.015 102 V CA -1.128 61.261 62.300 0.149 0.000 0.834 102 V CB 1.357 33.286 31.823 0.176 0.000 1.009 102 V HN 1.019 nan 8.190 nan 0.000 0.428 103 C N 6.196 125.703 119.300 0.344 0.000 2.590 103 C HA 0.163 4.623 4.460 0.000 0.000 0.411 103 C C 1.838 176.956 174.990 0.212 0.000 1.420 103 C CA -0.057 59.158 59.018 0.328 0.000 1.643 103 C CB -0.860 27.067 27.740 0.313 0.000 2.528 103 C HN 0.907 nan 8.230 nan 0.000 0.606 104 L N 4.827 126.156 121.223 0.176 0.000 2.552 104 L HA 0.005 4.345 4.340 0.000 0.000 0.227 104 L C 2.320 179.251 176.870 0.101 0.000 1.146 104 L CA 0.721 55.637 54.840 0.127 0.000 0.858 104 L CB -0.355 41.771 42.059 0.112 0.000 0.969 104 L HN 0.860 nan 8.230 nan 0.000 0.451 105 S N -0.941 114.821 115.700 0.104 0.000 2.499 105 S HA -0.049 4.421 4.470 0.000 0.000 0.225 105 S C 1.600 176.243 174.600 0.071 0.000 1.050 105 S CA 0.579 58.825 58.200 0.076 0.000 0.928 105 S CB 0.253 63.491 63.200 0.064 0.000 0.803 105 S HN 0.671 nan 8.310 nan 0.000 0.506 106 C N 0.144 119.500 119.300 0.093 0.000 3.392 106 C HA 0.562 5.022 4.460 0.000 0.000 0.301 106 C C 0.832 175.894 174.990 0.120 0.000 1.354 106 C CA -0.475 58.593 59.018 0.084 0.000 1.732 106 C CB -0.597 27.177 27.740 0.057 0.000 2.269 106 C HN 0.257 nan 8.230 nan 0.000 0.673 107 S N 0.794 116.582 115.700 0.146 0.000 3.698 107 S HA -0.230 4.240 4.470 0.000 0.000 0.338 107 S C -0.208 174.518 174.600 0.211 0.000 1.089 107 S CA 1.089 59.379 58.200 0.151 0.000 0.991 107 S CB -2.190 61.073 63.200 0.105 0.000 0.909 107 S HN 0.997 nan 8.310 nan 0.000 0.485 108 H N 1.125 120.280 119.070 0.142 0.000 2.604 108 H HA 0.588 5.144 4.556 0.000 0.000 0.306 108 H C 0.100 175.587 175.328 0.267 0.000 1.075 108 H CA -0.549 55.599 56.048 0.167 0.000 1.357 108 H CB 0.264 30.105 29.762 0.131 0.000 1.426 108 H HN 0.418 nan 8.280 nan 0.000 0.470 109 I N 7.748 128.260 120.570 -0.097 0.000 2.352 109 I HA 0.174 4.345 4.170 0.000 0.000 0.290 109 I C -0.521 175.446 176.117 -0.250 0.000 1.036 109 I CA -0.481 60.757 61.300 -0.103 0.000 1.336 109 I CB -0.099 37.926 38.000 0.042 0.000 1.407 109 I HN 0.454 nan 8.210 nan 0.000 0.497 110 F N 2.911 122.725 119.950 -0.226 0.000 2.588 110 F HA 0.778 5.305 4.527 0.000 0.000 0.314 110 F C -0.439 175.378 175.800 0.029 0.000 1.069 110 F CA -0.698 57.189 58.000 -0.189 0.000 0.931 110 F CB 1.358 40.200 39.000 -0.264 0.000 1.260 110 F HN 0.138 nan 8.300 nan 0.000 0.465 111 T N 0.350 114.923 114.554 0.032 0.000 2.940 111 T HA 0.325 4.675 4.350 0.000 0.000 0.288 111 T C 0.637 175.349 174.700 0.019 0.000 1.033 111 T CA -0.162 61.868 62.100 -0.117 0.000 1.033 111 T CB 1.580 70.248 68.868 -0.333 0.000 1.079 111 T HN 0.807 nan 8.240 nan 0.000 0.496 112 S N 0.082 115.788 115.700 0.011 0.000 2.605 112 S HA 0.076 4.546 4.470 0.000 0.000 0.217 112 S C 0.310 174.873 174.600 -0.062 0.000 0.958 112 S CA -0.357 57.865 58.200 0.037 0.000 0.919 112 S CB -0.118 63.131 63.200 0.082 0.000 0.780 112 S HN 0.645 nan 8.310 nan 0.000 0.507 113 D N 1.749 122.080 120.400 -0.115 0.000 2.383 113 D HA 0.162 4.802 4.640 0.000 0.000 0.252 113 D C 0.567 176.834 176.300 -0.055 0.000 1.166 113 D CA 0.224 54.165 54.000 -0.098 0.000 0.879 113 D CB 1.107 41.831 40.800 -0.127 0.000 1.164 113 D HN 0.382 nan 8.370 nan 0.000 0.462 114 Q N 2.208 121.983 119.800 -0.041 0.000 2.392 114 Q HA 0.056 4.396 4.340 0.000 0.000 0.219 114 Q C 1.352 177.339 176.000 -0.021 0.000 0.895 114 Q CA 0.212 55.998 55.803 -0.029 0.000 0.929 114 Q CB 0.871 29.594 28.738 -0.026 0.000 1.077 114 Q HN 0.367 nan 8.270 nan 0.000 0.532 115 K N 0.198 120.585 120.400 -0.021 0.000 2.121 115 K HA 0.085 4.405 4.320 0.000 0.000 0.203 115 K C 0.335 176.929 176.600 -0.010 0.000 1.041 115 K CA 0.261 56.540 56.287 -0.013 0.000 0.969 115 K CB 0.326 32.819 32.500 -0.010 0.000 0.799 115 K HN 0.084 nan 8.250 nan 0.000 0.456 116 N N 2.446 121.138 118.700 -0.012 0.000 2.530 116 N HA 0.069 4.810 4.740 0.000 0.000 0.273 116 N C -0.786 174.721 175.510 -0.005 0.000 1.173 116 N CA 0.335 53.382 53.050 -0.005 0.000 0.967 116 N CB 1.013 39.499 38.487 -0.001 0.000 1.109 116 N HN 0.024 nan 8.380 nan 0.000 0.453 117 K N 2.595 122.999 120.400 0.006 0.000 2.425 117 K HA 0.371 4.691 4.320 0.000 0.000 0.259 117 K C -0.435 176.178 176.600 0.023 0.000 0.978 117 K CA -0.466 55.828 56.287 0.012 0.000 0.883 117 K CB 1.580 34.087 32.500 0.012 0.000 1.110 117 K HN 0.300 nan 8.250 nan 0.000 0.436 118 R N 1.541 122.060 120.500 0.031 0.000 2.439 118 R HA 0.245 4.585 4.340 0.000 0.000 0.310 118 R C 0.167 176.503 176.300 0.060 0.000 0.955 118 R CA -0.541 55.587 56.100 0.048 0.000 0.853 118 R CB 1.536 31.875 30.300 0.065 0.000 1.171 118 R HN 0.411 nan 8.270 nan 0.000 0.449 119 T N 0.998 115.587 114.554 0.057 0.000 3.022 119 T HA 0.036 4.386 4.350 0.000 0.000 0.250 119 T C 0.606 175.349 174.700 0.072 0.000 1.060 119 T CA 0.393 62.534 62.100 0.068 0.000 1.013 119 T CB 0.265 69.164 68.868 0.052 0.000 0.982 119 T HN 0.435 nan 8.240 nan 0.000 0.508 120 Q N 0.000 119.838 119.800 0.064 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.839 55.803 0.059 0.000 1.022 120 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481