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 2p12_1_B DATA FIRST_RESID 9 DATA SEQUENCE HPPKVEYFDL RDHTNTDPKG FVRHVDHYRV EPWGLYXART SDHPQFHYLE DATA SEQUENCE SWLLPDLGLR ASIFHYHPYH QRDQDHYVDI GTFTRGDDVW KSEDHYLDLV DATA SEQUENCE VRTGRDTELL DVDELXEAHT TGLLDTATAE QAILTATTAI DGIAAHGHDL DATA SEQUENCE GRWLASIGXP IDWRG 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.464 175.328 0.227 0.000 0.993 9 H CA 0.000 56.142 56.048 0.157 0.000 1.023 9 H CB 0.000 29.846 29.762 0.140 0.000 1.292 10 P HA 0.185 nan 4.420 nan 0.000 0.269 10 P C -2.487 174.999 177.300 0.309 0.000 1.215 10 P CA -1.041 62.213 63.100 0.257 0.000 0.780 10 P CB -0.286 31.514 31.700 0.166 0.000 0.898 11 P HA 0.001 nan 4.420 nan 0.000 0.262 11 P C -0.528 176.787 177.300 0.025 0.000 1.182 11 P CA 0.431 63.539 63.100 0.013 0.000 0.761 11 P CB 0.192 31.926 31.700 0.056 0.000 0.795 12 K N 1.829 122.216 120.400 -0.023 0.000 2.451 12 K HA 0.221 4.541 4.320 0.000 0.000 0.280 12 K C -0.234 176.315 176.600 -0.086 0.000 1.020 12 K CA 0.041 56.296 56.287 -0.053 0.000 1.008 12 K CB 0.208 32.664 32.500 -0.073 0.000 0.917 12 K HN 0.179 nan 8.250 nan 0.000 0.478 13 V N 3.519 123.384 119.914 -0.082 0.000 2.555 13 V HA 0.289 4.409 4.120 0.000 0.000 0.302 13 V C -0.288 175.685 176.094 -0.201 0.000 1.038 13 V CA -0.697 61.507 62.300 -0.160 0.000 0.887 13 V CB 1.708 33.437 31.823 -0.156 0.000 0.991 13 V HN 0.755 nan 8.190 nan 0.000 0.434 14 E N 2.667 122.689 120.200 -0.297 0.000 2.343 14 E HA 0.594 4.945 4.350 0.000 0.000 0.270 14 E C -1.928 174.302 176.600 -0.616 0.000 0.895 14 E CA -0.735 55.450 56.400 -0.359 0.000 0.767 14 E CB 2.955 32.466 29.700 -0.315 0.000 1.248 14 E HN 0.590 nan 8.360 nan 0.000 0.440 15 Y N 0.180 120.259 120.300 -0.368 0.000 2.468 15 Y HA 0.468 5.018 4.550 0.001 0.000 0.342 15 Y C -0.614 174.939 175.900 -0.578 0.000 1.021 15 Y CA -0.836 57.108 58.100 -0.259 0.000 1.079 15 Y CB 1.288 39.686 38.460 -0.104 0.000 1.226 15 Y HN 0.377 nan 8.280 nan 0.000 0.460 16 F N 1.598 121.659 119.950 0.185 0.000 2.513 16 F HA 0.226 4.753 4.527 0.000 0.000 0.358 16 F C -0.382 175.363 175.800 -0.093 0.000 1.118 16 F CA -1.031 56.992 58.000 0.039 0.000 1.037 16 F CB 1.033 39.967 39.000 -0.110 0.000 1.276 16 F HN 0.376 nan 8.300 nan 0.000 0.446 17 D N 4.489 124.933 120.400 0.074 0.000 2.428 17 D HA 0.231 4.871 4.640 0.000 0.000 0.221 17 D C 1.003 177.250 176.300 -0.088 0.000 1.123 17 D CA -0.004 53.993 54.000 -0.005 0.000 0.869 17 D CB 1.002 41.802 40.800 0.000 0.000 1.032 17 D HN 0.530 nan 8.370 nan 0.000 0.506 18 L N 3.143 124.220 121.223 -0.243 0.000 2.201 18 L HA -0.099 4.241 4.340 0.000 0.000 0.212 18 L C 2.236 178.883 176.870 -0.372 0.000 1.105 18 L CA 0.544 55.194 54.840 -0.316 0.000 0.775 18 L CB -0.198 41.691 42.059 -0.283 0.000 0.913 18 L HN 0.191 nan 8.230 nan 0.000 0.440 19 R N -0.295 120.049 120.500 -0.259 0.000 2.080 19 R HA -0.052 4.288 4.340 0.000 0.000 0.222 19 R C 1.661 177.790 176.300 -0.285 0.000 1.107 19 R CA 0.958 56.913 56.100 -0.242 0.000 0.980 19 R CB -0.735 29.508 30.300 -0.095 0.000 0.879 19 R HN 0.220 nan 8.270 nan 0.000 0.439 20 D N 0.159 120.455 120.400 -0.173 0.000 2.347 20 D HA -0.070 4.571 4.640 0.000 0.000 0.213 20 D C -0.313 176.023 176.300 0.061 0.000 0.985 20 D CA 0.276 54.258 54.000 -0.029 0.000 0.879 20 D CB 0.098 40.893 40.800 -0.008 0.000 0.919 20 D HN 0.274 nan 8.370 nan 0.000 0.526 21 H N 0.179 119.324 119.070 0.125 0.000 2.677 21 H HA -0.141 4.415 4.556 0.000 0.000 0.321 21 H C -0.058 175.257 175.328 -0.022 0.000 1.171 21 H CA 1.176 57.271 56.048 0.078 0.000 1.139 21 H CB -2.554 27.206 29.762 -0.003 0.000 1.515 21 H HN 0.229 nan 8.280 nan 0.000 0.423 22 T N -1.816 112.807 114.554 0.116 0.000 2.907 22 T HA 0.417 4.767 4.350 0.000 0.000 0.292 22 T C 0.052 174.807 174.700 0.090 0.000 1.043 22 T CA -1.063 61.054 62.100 0.028 0.000 1.003 22 T CB 3.124 71.990 68.868 -0.004 0.000 1.084 22 T HN 0.450 nan 8.240 nan 0.000 0.483 23 N N 1.212 119.900 118.700 -0.019 0.000 2.424 23 N HA 0.277 5.017 4.740 0.000 0.000 0.271 23 N C -0.952 174.461 175.510 -0.162 0.000 0.985 23 N CA -0.551 52.428 53.050 -0.117 0.000 0.921 23 N CB 1.137 39.566 38.487 -0.096 0.000 1.149 23 N HN 0.622 nan 8.380 nan 0.000 0.492 24 T N 2.883 117.340 114.554 -0.162 0.000 2.727 24 T HA 0.063 4.413 4.350 0.000 0.000 0.298 24 T C 0.165 174.811 174.700 -0.090 0.000 0.942 24 T CA -0.561 61.492 62.100 -0.079 0.000 0.997 24 T CB 0.571 69.449 68.868 0.016 0.000 0.917 24 T HN 0.615 nan 8.240 nan 0.000 0.487 25 D N 3.926 124.307 120.400 -0.033 0.000 2.414 25 D HA 0.151 4.791 4.640 0.000 0.000 0.259 25 D C -1.933 174.373 176.300 0.009 0.000 1.269 25 D CA -2.205 51.787 54.000 -0.013 0.000 1.028 25 D CB 0.210 41.054 40.800 0.073 0.000 1.093 25 D HN 0.104 nan 8.370 nan 0.000 0.545 26 P HA -0.037 nan 4.420 nan 0.000 0.228 26 P C 0.296 177.608 177.300 0.020 0.000 1.151 26 P CA 1.350 64.447 63.100 -0.006 0.000 0.770 26 P CB 0.167 31.849 31.700 -0.030 0.000 0.786 27 K N -1.740 118.688 120.400 0.047 0.000 2.373 27 K HA 0.388 4.708 4.320 0.000 0.000 0.202 27 K C 1.218 177.874 176.600 0.095 0.000 1.025 27 K CA 0.415 56.737 56.287 0.058 0.000 1.115 27 K CB -0.583 31.944 32.500 0.045 0.000 0.858 27 K HN 0.036 nan 8.250 nan 0.000 0.525 28 G N 0.897 109.757 108.800 0.100 0.000 2.162 28 G HA2 -0.308 3.653 3.960 0.000 0.000 0.260 28 G HA3 -0.308 3.653 3.960 0.000 0.000 0.260 28 G C -0.212 174.763 174.900 0.126 0.000 0.976 28 G CA -0.038 45.119 45.100 0.095 0.000 0.655 28 G HN 0.325 nan 8.290 nan 0.000 0.533 29 F N 1.632 121.580 119.950 -0.002 0.000 2.444 29 F HA 0.570 5.097 4.527 0.000 0.000 0.360 29 F C 0.658 176.455 175.800 -0.004 0.000 1.106 29 F CA -0.888 57.110 58.000 -0.003 0.000 1.170 29 F CB 1.323 40.320 39.000 -0.004 0.000 1.113 29 F HN 0.142 nan 8.300 nan 0.000 0.521 30 V N 8.810 128.357 119.914 -0.612 0.000 2.455 30 V HA 0.382 4.502 4.120 0.000 0.000 0.273 30 V C -0.359 175.305 176.094 -0.716 0.000 1.045 30 V CA -0.311 61.702 62.300 -0.478 0.000 0.976 30 V CB 0.112 31.761 31.823 -0.290 0.000 0.993 30 V HN 0.773 nan 8.190 nan 0.000 0.475 31 R N 4.904 125.174 120.500 -0.383 0.000 2.387 31 R HA 0.398 4.738 4.340 0.000 0.000 0.314 31 R C -0.596 175.630 176.300 -0.123 0.000 0.958 31 R CA -0.823 55.130 56.100 -0.244 0.000 0.846 31 R CB 1.251 31.494 30.300 -0.096 0.000 1.147 31 R HN 0.903 nan 8.270 nan 0.000 0.447 32 H N 1.606 120.590 119.070 -0.143 0.000 2.897 32 H HA 0.127 4.683 4.556 0.000 0.000 0.347 32 H C -0.743 174.515 175.328 -0.118 0.000 1.068 32 H CA 0.279 56.271 56.048 -0.094 0.000 1.426 32 H CB 0.725 30.451 29.762 -0.059 0.000 1.410 32 H HN 0.194 nan 8.280 nan 0.000 0.597 33 V N 5.968 125.371 119.914 -0.851 0.000 2.417 33 V HA 0.073 4.193 4.120 0.000 0.000 0.291 33 V C 0.450 176.067 176.094 -0.794 0.000 1.024 33 V CA -0.581 61.266 62.300 -0.756 0.000 0.861 33 V CB 1.731 33.051 31.823 -0.839 0.000 0.985 33 V HN 0.894 nan 8.190 nan 0.000 0.436 34 D N 1.192 121.331 120.400 -0.434 0.000 2.149 34 D HA -0.013 4.627 4.640 0.000 0.000 0.201 34 D C 0.650 176.910 176.300 -0.067 0.000 0.972 34 D CA 1.508 55.416 54.000 -0.153 0.000 0.835 34 D CB 0.189 41.031 40.800 0.069 0.000 0.966 34 D HN 0.667 nan 8.370 nan 0.000 0.476 35 H N -1.237 117.664 119.070 -0.281 0.000 2.966 35 H HA 0.154 4.710 4.556 0.000 0.000 0.347 35 H C -1.439 173.708 175.328 -0.302 0.000 1.048 35 H CA -0.548 55.401 56.048 -0.166 0.000 1.295 35 H CB 0.987 30.752 29.762 0.006 0.000 1.744 35 H HN -0.191 nan 8.280 nan 0.000 0.513 36 Y N 2.868 122.912 120.300 -0.427 0.000 2.409 36 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 36 Y C 0.082 175.548 175.900 -0.723 0.000 1.033 36 Y CA -0.746 57.037 58.100 -0.529 0.000 1.094 36 Y CB 1.629 39.887 38.460 -0.337 0.000 1.210 36 Y HN 0.491 nan 8.280 nan 0.000 0.456 37 R N 2.114 122.388 120.500 -0.377 0.000 2.514 37 R HA 0.691 5.031 4.340 0.000 0.000 0.296 37 R C -2.234 173.857 176.300 -0.348 0.000 1.012 37 R CA -0.576 55.324 56.100 -0.334 0.000 0.897 37 R CB 1.275 31.425 30.300 -0.249 0.000 1.184 37 R HN 0.552 nan 8.270 nan 0.000 0.440 38 V N 4.487 124.238 119.914 -0.273 0.000 2.439 38 V HA 0.379 4.499 4.120 0.000 0.000 0.282 38 V C -0.105 175.850 176.094 -0.232 0.000 1.039 38 V CA -0.432 61.710 62.300 -0.263 0.000 0.913 38 V CB 1.496 33.246 31.823 -0.120 0.000 0.983 38 V HN 0.746 nan 8.190 nan 0.000 0.460 39 E N 5.031 125.037 120.200 -0.322 0.000 2.320 39 E HA 0.403 4.753 4.350 0.000 0.000 0.264 39 E C -2.040 174.308 176.600 -0.420 0.000 0.923 39 E CA -1.985 54.067 56.400 -0.580 0.000 0.796 39 E CB 1.798 30.702 29.700 -1.326 0.000 1.262 39 E HN 0.242 nan 8.360 nan 0.000 0.428 40 P HA -0.115 nan 4.420 nan 0.000 0.219 40 P C 0.846 178.189 177.300 0.072 0.000 1.146 40 P CA 1.326 64.402 63.100 -0.040 0.000 0.808 40 P CB -0.011 31.737 31.700 0.080 0.000 0.779 41 W N -1.647 119.696 121.300 0.072 0.000 3.220 41 W HA 0.598 5.258 4.660 0.000 0.000 0.328 41 W C 0.317 176.911 176.519 0.125 0.000 1.205 41 W CA 0.323 57.689 57.345 0.036 0.000 1.773 41 W CB -0.029 29.380 29.460 -0.085 0.000 1.086 41 W HN -0.104 nan 8.180 nan 0.000 0.622 42 G N 0.482 109.260 108.800 -0.037 0.000 2.322 42 G HA2 0.417 4.377 3.960 0.000 0.000 0.295 42 G HA3 0.417 4.377 3.960 0.000 0.000 0.295 42 G C -2.583 172.260 174.900 -0.095 0.000 1.369 42 G CA -1.015 44.191 45.100 0.177 0.000 0.821 42 G HN 0.186 nan 8.290 nan 0.000 0.536 43 L N 0.514 121.497 121.223 -0.401 0.000 2.356 43 L HA 0.824 5.165 4.340 0.000 0.000 0.277 43 L C -0.708 175.717 176.870 -0.743 0.000 0.996 43 L CA -1.026 53.275 54.840 -0.898 0.000 0.822 43 L CB 1.415 42.415 42.059 -1.764 0.000 1.256 43 L HN 0.751 nan 8.230 nan 0.000 0.413 47 R N 0.056 120.061 120.500 -0.825 0.000 2.692 47 R HA 0.803 5.144 4.340 0.000 0.000 0.269 47 R C -0.114 175.550 176.300 -1.059 0.000 1.030 47 R CA -0.095 55.547 56.100 -0.763 0.000 0.882 47 R CB 0.832 30.865 30.300 -0.445 0.000 1.250 47 R HN 1.101 nan 8.270 nan 0.000 0.465 48 T N -0.703 113.559 114.554 -0.487 0.000 2.802 48 T HA 0.322 4.672 4.350 0.000 0.000 0.305 48 T C 0.130 174.804 174.700 -0.044 0.000 1.053 48 T CA -0.364 61.669 62.100 -0.112 0.000 1.058 48 T CB 1.235 70.192 68.868 0.148 0.000 0.988 48 T HN 0.557 nan 8.240 nan 0.000 0.539 49 S N -0.297 115.461 115.700 0.096 0.000 2.564 49 S HA 0.442 4.912 4.470 0.000 0.000 0.274 49 S C -0.625 174.030 174.600 0.092 0.000 1.124 49 S CA -0.647 57.621 58.200 0.113 0.000 0.869 49 S CB 1.523 64.838 63.200 0.192 0.000 1.105 49 S HN 0.895 nan 8.310 nan 0.000 0.472 50 D N 0.931 121.365 120.400 0.057 0.000 2.424 50 D HA 0.085 4.725 4.640 0.000 0.000 0.220 50 D C 0.384 176.648 176.300 -0.061 0.000 1.150 50 D CA -0.229 53.789 54.000 0.029 0.000 0.831 50 D CB -0.405 40.413 40.800 0.030 0.000 0.981 50 D HN 0.563 nan 8.370 nan 0.000 0.500 51 H N 1.558 120.435 119.070 -0.322 0.000 2.897 51 H HA 0.052 4.608 4.556 0.000 0.000 0.347 51 H C -1.552 173.573 175.328 -0.338 0.000 1.068 51 H CA -0.824 54.907 56.048 -0.528 0.000 1.426 51 H CB 1.614 30.566 29.762 -1.350 0.000 1.410 51 H HN -0.171 nan 8.280 nan 0.000 0.597 52 P HA -0.104 nan 4.420 nan 0.000 0.223 52 P C 0.733 178.005 177.300 -0.047 0.000 1.144 52 P CA 1.305 64.270 63.100 -0.225 0.000 0.783 52 P CB 0.325 31.852 31.700 -0.287 0.000 0.771 53 Q N -2.055 117.865 119.800 0.200 0.000 2.280 53 Q HA 0.198 4.539 4.340 0.000 0.000 0.244 53 Q C 0.175 176.381 176.000 0.343 0.000 0.847 53 Q CA 0.263 56.247 55.803 0.300 0.000 0.945 53 Q CB 0.652 29.654 28.738 0.441 0.000 1.115 53 Q HN 0.348 nan 8.270 nan 0.000 0.513 54 F N -1.689 118.265 119.950 0.007 0.000 2.631 54 F HA 0.405 4.932 4.527 0.000 0.000 0.308 54 F C 0.152 175.722 175.800 -0.383 0.000 1.097 54 F CA -1.217 56.574 58.000 -0.348 0.000 0.952 54 F CB 0.557 39.314 39.000 -0.404 0.000 1.307 54 F HN -0.015 nan 8.300 nan 0.000 0.450 55 H N -1.016 117.971 119.070 -0.137 0.000 2.893 55 H HA 0.468 5.024 4.556 0.000 0.000 0.270 55 H C -1.299 174.181 175.328 0.254 0.000 1.095 55 H CA -0.515 55.521 56.048 -0.021 0.000 1.186 55 H CB 0.209 29.939 29.762 -0.053 0.000 1.562 55 H HN 0.640 nan 8.280 nan 0.000 0.536 56 Y N 0.949 121.129 120.300 -0.201 0.000 2.592 56 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 56 Y C -1.995 173.898 175.900 -0.011 0.000 1.136 56 Y CA -1.678 56.365 58.100 -0.094 0.000 1.042 56 Y CB 2.043 40.346 38.460 -0.261 0.000 1.325 56 Y HN 0.223 nan 8.280 nan 0.000 0.457 57 L N 0.476 121.528 121.223 -0.286 0.000 2.469 57 L HA 0.810 5.150 4.340 0.000 0.000 0.256 57 L C -1.746 174.934 176.870 -0.317 0.000 1.006 57 L CA -0.937 53.735 54.840 -0.280 0.000 0.832 57 L CB 2.549 44.413 42.059 -0.325 0.000 1.421 57 L HN 0.586 nan 8.230 nan 0.000 0.410 58 E N 0.564 120.591 120.200 -0.288 0.000 2.266 58 E HA 0.761 5.111 4.350 0.000 0.000 0.268 58 E C -1.433 175.114 176.600 -0.088 0.000 0.879 58 E CA -0.946 55.373 56.400 -0.135 0.000 0.762 58 E CB 2.243 32.114 29.700 0.284 0.000 1.199 58 E HN 0.677 nan 8.360 nan 0.000 0.422 59 S N 1.809 117.430 115.700 -0.131 0.000 2.536 59 S HA 0.498 4.969 4.470 0.000 0.000 0.271 59 S C -2.091 172.408 174.600 -0.168 0.000 1.134 59 S CA -0.668 57.521 58.200 -0.017 0.000 0.897 59 S CB 0.654 63.782 63.200 -0.120 0.000 1.094 59 S HN 0.474 nan 8.310 nan 0.000 0.473 60 W N 4.346 125.642 121.300 -0.007 0.000 2.532 60 W HA 0.591 5.251 4.660 0.000 0.000 0.321 60 W C -0.747 175.626 176.519 -0.242 0.000 1.037 60 W CA -0.621 56.644 57.345 -0.133 0.000 1.220 60 W CB 1.266 30.652 29.460 -0.122 0.000 1.361 60 W HN 0.406 nan 8.180 nan 0.000 0.468 61 L N 5.228 126.376 121.223 -0.125 0.000 2.275 61 L HA 0.481 4.821 4.340 0.000 0.000 0.288 61 L C -0.283 176.540 176.870 -0.078 0.000 1.046 61 L CA -0.837 53.799 54.840 -0.339 0.000 0.805 61 L CB 0.668 42.496 42.059 -0.385 0.000 1.193 61 L HN 0.290 nan 8.230 nan 0.000 0.426 62 L N 5.628 126.745 121.223 -0.177 0.000 2.408 62 L HA 0.295 4.635 4.340 0.000 0.000 0.257 62 L C -1.750 175.179 176.870 0.099 0.000 1.053 62 L CA -1.407 53.459 54.840 0.042 0.000 0.922 62 L CB 1.212 43.276 42.059 0.010 0.000 1.261 62 L HN 0.339 nan 8.230 nan 0.000 0.458 63 P HA -0.154 nan 4.420 nan 0.000 0.215 63 P C 0.674 178.076 177.300 0.171 0.000 1.153 63 P CA 1.223 64.460 63.100 0.229 0.000 0.853 63 P CB 0.300 32.068 31.700 0.114 0.000 0.788 64 D N -1.481 118.994 120.400 0.124 0.000 2.347 64 D HA 0.018 4.658 4.640 0.000 0.000 0.215 64 D C 1.610 177.970 176.300 0.101 0.000 0.976 64 D CA 0.737 54.793 54.000 0.093 0.000 0.884 64 D CB -0.130 40.711 40.800 0.068 0.000 0.915 64 D HN 0.255 nan 8.370 nan 0.000 0.526 65 L N -1.064 120.229 121.223 0.117 0.000 2.638 65 L HA 0.247 4.587 4.340 0.000 0.000 0.232 65 L C 1.234 178.228 176.870 0.208 0.000 1.099 65 L CA 0.167 55.094 54.840 0.145 0.000 0.883 65 L CB 0.366 42.492 42.059 0.110 0.000 1.136 65 L HN 0.011 nan 8.230 nan 0.000 0.492 66 G N 2.034 110.991 108.800 0.262 0.000 2.198 66 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 66 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 66 G C -0.241 174.943 174.900 0.473 0.000 1.042 66 G CA 0.713 46.049 45.100 0.394 0.000 0.791 66 G HN 0.344 nan 8.290 nan 0.000 0.502 67 L N -1.471 119.903 121.223 0.253 0.000 2.388 67 L HA 0.978 5.318 4.340 0.000 0.000 0.264 67 L C -0.345 176.300 176.870 -0.374 0.000 0.998 67 L CA -1.505 53.401 54.840 0.111 0.000 0.817 67 L CB 1.848 44.000 42.059 0.156 0.000 1.338 67 L HN 0.179 nan 8.230 nan 0.000 0.414 68 R N 3.670 124.014 120.500 -0.258 0.000 2.480 68 R HA 0.830 5.170 4.340 0.000 0.000 0.306 68 R C -1.507 174.828 176.300 0.058 0.000 0.958 68 R CA -0.333 55.598 56.100 -0.281 0.000 0.861 68 R CB 1.870 32.019 30.300 -0.251 0.000 1.171 68 R HN 0.897 nan 8.270 nan 0.000 0.445 69 A N 2.831 125.748 122.820 0.162 0.000 2.317 69 A HA 0.673 4.993 4.320 0.000 0.000 0.327 69 A C -0.959 176.844 177.584 0.364 0.000 1.178 69 A CA -0.545 51.687 52.037 0.324 0.000 0.817 69 A CB 1.711 20.984 19.000 0.455 0.000 1.189 69 A HN 0.698 nan 8.150 nan 0.000 0.489 70 S N 0.620 116.417 115.700 0.162 0.000 2.569 70 S HA 0.749 5.219 4.470 0.000 0.000 0.280 70 S C -0.502 173.680 174.600 -0.697 0.000 1.111 70 S CA -0.456 57.601 58.200 -0.239 0.000 0.887 70 S CB 1.438 64.389 63.200 -0.414 0.000 1.095 70 S HN 0.919 nan 8.310 nan 0.000 0.476 71 I N -1.181 118.682 120.570 -1.178 0.000 2.785 71 I HA 0.797 4.967 4.170 0.000 0.000 0.302 71 I C -1.684 173.510 176.117 -1.539 0.000 1.069 71 I CA -1.006 59.513 61.300 -1.302 0.000 1.045 71 I CB 1.527 38.695 38.000 -1.387 0.000 1.236 71 I HN 0.416 nan 8.210 nan 0.000 0.429 72 F N 1.840 121.262 119.950 -0.881 0.000 2.522 72 F HA 0.519 5.046 4.527 0.000 0.000 0.324 72 F C 0.059 175.142 175.800 -1.196 0.000 1.077 72 F CA -0.492 56.814 58.000 -1.156 0.000 0.944 72 F CB 1.424 39.450 39.000 -1.624 0.000 1.175 72 F HN 0.377 nan 8.300 nan 0.000 0.468 73 H N 2.753 121.464 119.070 -0.598 0.000 2.638 73 H HA 0.227 4.783 4.556 0.000 0.000 0.303 73 H C -1.004 174.050 175.328 -0.456 0.000 1.034 73 H CA -0.513 55.272 56.048 -0.438 0.000 1.225 73 H CB 0.642 30.212 29.762 -0.321 0.000 1.394 73 H HN 0.520 nan 8.280 nan 0.000 0.477 74 Y N 1.437 121.790 120.300 0.087 0.000 2.300 74 Y HA 0.031 4.581 4.550 0.000 0.000 0.328 74 Y C 1.536 177.615 175.900 0.298 0.000 1.270 74 Y CA -0.156 58.051 58.100 0.177 0.000 1.352 74 Y CB 0.487 39.068 38.460 0.203 0.000 1.286 74 Y HN 0.514 nan 8.280 nan 0.000 0.536 75 H N 3.624 123.036 119.070 0.571 0.000 2.852 75 H HA -0.006 4.550 4.556 0.000 0.000 0.362 75 H C -1.437 174.173 175.328 0.470 0.000 1.122 75 H CA -1.388 54.952 56.048 0.486 0.000 1.419 75 H CB 0.642 30.587 29.762 0.305 0.000 1.401 75 H HN 0.434 nan 8.280 nan 0.000 0.609 76 P HA -0.180 nan 4.420 nan 0.000 0.216 76 P C 0.820 178.283 177.300 0.272 0.000 1.153 76 P CA 1.652 64.963 63.100 0.352 0.000 0.858 76 P CB 0.020 31.917 31.700 0.328 0.000 0.789 77 Y N -2.125 118.318 120.300 0.237 0.000 2.461 77 Y HA 0.052 4.602 4.550 0.000 0.000 0.277 77 Y C 1.075 176.851 175.900 -0.207 0.000 1.182 77 Y CA 0.200 58.305 58.100 0.008 0.000 1.276 77 Y CB -0.296 38.120 38.460 -0.074 0.000 1.087 77 Y HN 0.141 nan 8.280 nan 0.000 0.519 78 H N -1.735 117.489 119.070 0.257 0.000 2.649 78 H HA 0.160 4.716 4.556 0.000 0.000 0.258 78 H C -0.027 175.333 175.328 0.054 0.000 1.165 78 H CA -0.409 55.757 56.048 0.196 0.000 1.006 78 H CB 0.242 30.200 29.762 0.327 0.000 1.743 78 H HN 0.067 nan 8.280 nan 0.000 0.609 79 Q N 1.455 121.310 119.800 0.091 0.000 2.337 79 Q HA 0.258 4.599 4.340 0.000 0.000 0.270 79 Q C 0.090 175.931 176.000 -0.265 0.000 1.002 79 Q CA 0.568 56.353 55.803 -0.029 0.000 0.888 79 Q CB 1.452 30.209 28.738 0.031 0.000 1.222 79 Q HN 0.494 nan 8.270 nan 0.000 0.400 80 R N 0.745 120.929 120.500 -0.527 0.000 2.869 80 R HA 0.335 4.676 4.340 0.000 0.000 0.263 80 R C -0.963 175.265 176.300 -0.120 0.000 1.066 80 R CA -1.048 54.834 56.100 -0.363 0.000 0.960 80 R CB 0.925 30.904 30.300 -0.535 0.000 1.221 80 R HN 0.495 nan 8.270 nan 0.000 0.474 81 D N 1.896 122.282 120.400 -0.024 0.000 2.419 81 D HA -0.084 4.556 4.640 0.000 0.000 0.236 81 D C 0.105 176.484 176.300 0.133 0.000 1.165 81 D CA 0.413 54.445 54.000 0.052 0.000 0.882 81 D CB 0.636 41.462 40.800 0.043 0.000 1.201 81 D HN 0.329 nan 8.370 nan 0.000 0.443 82 Q N 2.329 122.189 119.800 0.101 0.000 3.179 82 Q HA -0.043 4.297 4.340 0.000 0.000 0.328 82 Q C -0.821 175.181 176.000 0.003 0.000 1.336 82 Q CA -0.497 55.331 55.803 0.042 0.000 0.939 82 Q CB -0.197 28.473 28.738 -0.114 0.000 1.658 82 Q HN 0.270 nan 8.270 nan 0.000 0.486 83 D N 1.737 122.207 120.400 0.118 0.000 2.419 83 D HA 0.004 4.644 4.640 0.000 0.000 0.236 83 D C -0.497 175.810 176.300 0.011 0.000 1.165 83 D CA 0.531 54.576 54.000 0.076 0.000 0.882 83 D CB 0.514 41.289 40.800 -0.042 0.000 1.201 83 D HN 0.418 nan 8.370 nan 0.000 0.443 84 H N 0.285 119.309 119.070 -0.076 0.000 2.527 84 H HA 0.256 4.812 4.556 0.000 0.000 0.321 84 H C -0.678 174.603 175.328 -0.079 0.000 1.087 84 H CA -0.126 55.918 56.048 -0.006 0.000 1.337 84 H CB 0.285 30.097 29.762 0.084 0.000 1.440 84 H HN 0.247 nan 8.280 nan 0.000 0.490 85 Y N 1.878 122.270 120.300 0.152 0.000 2.331 85 Y HA 0.420 4.970 4.550 0.000 0.000 0.338 85 Y C -0.412 175.601 175.900 0.187 0.000 0.976 85 Y CA -0.799 57.418 58.100 0.194 0.000 1.137 85 Y CB 1.267 39.900 38.460 0.288 0.000 1.172 85 Y HN 0.323 nan 8.280 nan 0.000 0.478 86 V N 4.285 124.373 119.914 0.290 0.000 2.409 86 V HA 0.288 4.408 4.120 0.000 0.000 0.291 86 V C -0.644 175.600 176.094 0.251 0.000 1.020 86 V CA -0.999 61.451 62.300 0.250 0.000 0.848 86 V CB 1.417 33.369 31.823 0.216 0.000 0.990 86 V HN 0.663 nan 8.190 nan 0.000 0.430 87 D N 4.416 124.971 120.400 0.259 0.000 2.175 87 D HA 0.556 5.196 4.640 0.000 0.000 0.248 87 D C -0.338 176.158 176.300 0.326 0.000 1.047 87 D CA -0.094 54.074 54.000 0.281 0.000 0.883 87 D CB 2.669 43.651 40.800 0.304 0.000 1.180 87 D HN 0.322 nan 8.370 nan 0.000 0.438 88 I N 1.241 121.980 120.570 0.282 0.000 2.359 88 I HA 0.576 4.746 4.170 0.000 0.000 0.294 88 I C 0.997 177.225 176.117 0.185 0.000 0.987 88 I CA 0.034 61.508 61.300 0.290 0.000 1.225 88 I CB 1.759 39.902 38.000 0.238 0.000 1.366 88 I HN 0.446 nan 8.210 nan 0.000 0.466 89 G N 3.264 112.144 108.800 0.134 0.000 2.435 89 G HA2 0.348 4.308 3.960 0.000 0.000 0.296 89 G HA3 0.348 4.308 3.960 0.000 0.000 0.296 89 G C -1.448 173.162 174.900 -0.484 0.000 1.240 89 G CA -0.434 44.387 45.100 -0.465 0.000 0.872 89 G HN 0.322 nan 8.290 nan 0.000 0.480 90 T N 1.089 115.146 114.554 -0.828 0.000 2.770 90 T HA 0.610 4.960 4.350 0.000 0.000 0.283 90 T C -1.358 172.931 174.700 -0.685 0.000 0.988 90 T CA 0.061 61.909 62.100 -0.420 0.000 0.957 90 T CB 0.573 69.365 68.868 -0.126 0.000 0.930 90 T HN 0.282 nan 8.240 nan 0.000 0.443 91 F N 2.019 121.972 119.950 0.005 0.000 2.402 91 F HA 0.410 4.937 4.527 0.000 0.000 0.355 91 F C 0.879 176.662 175.800 -0.028 0.000 1.123 91 F CA -0.856 57.161 58.000 0.028 0.000 1.021 91 F CB 1.493 40.543 39.000 0.083 0.000 1.160 91 F HN 0.321 nan 8.300 nan 0.000 0.451 92 T N 3.931 118.512 114.554 0.044 0.000 2.771 92 T HA 0.416 4.767 4.350 0.000 0.000 0.281 92 T C 0.306 174.787 174.700 -0.364 0.000 0.982 92 T CA -0.821 61.209 62.100 -0.116 0.000 0.978 92 T CB 0.734 69.557 68.868 -0.076 0.000 0.930 92 T HN 0.420 nan 8.240 nan 0.000 0.447 93 R N 1.358 121.438 120.500 -0.701 0.000 2.641 93 R HA 0.591 4.931 4.340 0.000 0.000 0.269 93 R C 0.600 176.447 176.300 -0.755 0.000 1.074 93 R CA -0.408 54.876 56.100 -1.361 0.000 1.133 93 R CB 0.561 30.207 30.300 -1.090 0.000 1.029 93 R HN 0.779 nan 8.270 nan 0.000 0.488 94 G N -0.085 108.272 108.800 -0.739 0.000 2.690 94 G HA2 0.144 4.104 3.960 0.000 0.000 0.291 94 G HA3 0.144 4.104 3.960 0.000 0.000 0.291 94 G C -0.562 174.290 174.900 -0.080 0.000 1.403 94 G CA -0.606 44.356 45.100 -0.230 0.000 0.864 94 G HN 0.448 nan 8.290 nan 0.000 0.480 95 D N -0.057 120.326 120.400 -0.028 0.000 2.144 95 D HA -0.031 4.609 4.640 0.000 0.000 0.200 95 D C 0.978 177.307 176.300 0.048 0.000 0.978 95 D CA 1.293 55.302 54.000 0.015 0.000 0.833 95 D CB 0.486 41.284 40.800 -0.003 0.000 0.961 95 D HN 0.395 nan 8.370 nan 0.000 0.470 96 D N -0.796 119.631 120.400 0.045 0.000 2.473 96 D HA 0.107 4.747 4.640 0.000 0.000 0.230 96 D C -0.113 176.220 176.300 0.054 0.000 1.097 96 D CA 0.245 54.262 54.000 0.028 0.000 0.861 96 D CB 2.056 42.855 40.800 -0.000 0.000 1.114 96 D HN -0.036 nan 8.370 nan 0.000 0.500 97 V N 1.564 121.554 119.914 0.127 0.000 2.612 97 V HA 0.269 4.389 4.120 0.000 0.000 0.301 97 V C -1.089 175.204 176.094 0.331 0.000 1.059 97 V CA -1.012 61.406 62.300 0.197 0.000 0.886 97 V CB 2.038 33.949 31.823 0.145 0.000 1.007 97 V HN -0.044 nan 8.190 nan 0.000 0.426 98 W N 2.769 124.112 121.300 0.071 0.000 2.298 98 W HA 0.746 5.406 4.660 0.000 0.000 0.358 98 W C 0.292 176.976 176.519 0.275 0.000 1.241 98 W CA -0.671 56.740 57.345 0.110 0.000 1.385 98 W CB 0.895 30.348 29.460 -0.012 0.000 1.225 98 W HN 0.419 nan 8.180 nan 0.000 0.654 99 K N 0.561 121.203 120.400 0.403 0.000 2.443 99 K HA 0.640 4.961 4.320 0.000 0.000 0.251 99 K C -0.996 175.738 176.600 0.224 0.000 0.972 99 K CA -0.614 55.783 56.287 0.184 0.000 0.833 99 K CB 1.814 34.294 32.500 -0.033 0.000 1.317 99 K HN 0.455 nan 8.250 nan 0.000 0.441 100 S N 0.675 116.436 115.700 0.103 0.000 2.549 100 S HA 0.394 4.864 4.470 0.000 0.000 0.280 100 S C -1.274 173.156 174.600 -0.284 0.000 1.109 100 S CA -0.827 57.303 58.200 -0.116 0.000 0.905 100 S CB 1.752 65.055 63.200 0.172 0.000 1.081 100 S HN 0.664 nan 8.310 nan 0.000 0.477 101 E N 1.197 121.107 120.200 -0.484 0.000 2.216 101 E HA 0.304 4.654 4.350 0.000 0.000 0.260 101 E C -1.661 174.551 176.600 -0.648 0.000 0.880 101 E CA -0.420 55.737 56.400 -0.405 0.000 0.765 101 E CB 1.299 30.845 29.700 -0.258 0.000 1.174 101 E HN 0.747 nan 8.360 nan 0.000 0.417 102 D N 2.429 122.580 120.400 -0.414 0.000 2.304 102 D HA 0.100 4.740 4.640 0.000 0.000 0.250 102 D C -0.319 175.756 176.300 -0.374 0.000 1.107 102 D CA -0.004 53.777 54.000 -0.366 0.000 0.885 102 D CB 0.649 41.344 40.800 -0.175 0.000 1.192 102 D HN 0.562 nan 8.370 nan 0.000 0.436 103 H N 3.334 122.310 119.070 -0.156 0.000 2.467 103 H HA 0.162 4.718 4.556 0.001 0.000 0.275 103 H C -0.294 175.118 175.328 0.141 0.000 1.131 103 H CA -0.440 55.572 56.048 -0.059 0.000 0.989 103 H CB 0.097 29.898 29.762 0.065 0.000 1.696 103 H HN 0.563 nan 8.280 nan 0.000 0.574 104 Y N -2.154 118.265 120.300 0.197 0.000 2.768 104 Y HA -0.361 4.189 4.550 0.001 0.000 0.480 104 Y C 0.525 176.517 175.900 0.153 0.000 1.271 104 Y CA 0.346 58.541 58.100 0.158 0.000 2.593 104 Y CB -1.187 37.334 38.460 0.100 0.000 0.968 104 Y HN 0.108 nan 8.280 nan 0.000 0.531 105 L N 4.366 125.770 121.223 0.302 0.000 2.461 105 L HA 0.244 4.584 4.340 0.000 0.000 0.272 105 L C 0.292 177.287 176.870 0.208 0.000 1.197 105 L CA 0.703 55.676 54.840 0.222 0.000 0.836 105 L CB 0.232 42.406 42.059 0.190 0.000 1.105 105 L HN 0.329 nan 8.230 nan 0.000 0.477 106 D N 2.480 122.992 120.400 0.188 0.000 2.609 106 D HA 0.533 5.173 4.640 0.000 0.000 0.239 106 D C -1.208 175.189 176.300 0.161 0.000 1.229 106 D CA -0.677 53.439 54.000 0.194 0.000 0.808 106 D CB 2.105 43.041 40.800 0.225 0.000 1.448 106 D HN 0.258 nan 8.370 nan 0.000 0.433 107 L N -0.123 121.194 121.223 0.156 0.000 2.333 107 L HA 0.673 5.013 4.340 0.000 0.000 0.269 107 L C -0.533 176.372 176.870 0.059 0.000 1.010 107 L CA -1.333 53.569 54.840 0.102 0.000 0.818 107 L CB 2.277 44.393 42.059 0.094 0.000 1.306 107 L HN 0.207 nan 8.230 nan 0.000 0.430 108 V N 2.315 122.216 119.914 -0.021 0.000 2.444 108 V HA 0.370 4.490 4.120 0.000 0.000 0.294 108 V C -0.236 175.792 176.094 -0.110 0.000 1.022 108 V CA -0.600 61.584 62.300 -0.194 0.000 0.850 108 V CB 2.105 33.788 31.823 -0.233 0.000 0.992 108 V HN 0.429 nan 8.190 nan 0.000 0.426 109 V N 5.989 125.849 119.914 -0.089 0.000 2.370 109 V HA 0.471 4.591 4.120 0.000 0.000 0.279 109 V C 0.298 176.387 176.094 -0.007 0.000 1.029 109 V CA -0.737 61.560 62.300 -0.006 0.000 0.870 109 V CB 1.470 33.321 31.823 0.045 0.000 0.984 109 V HN 0.763 nan 8.190 nan 0.000 0.451 110 R N 2.924 123.418 120.500 -0.010 0.000 2.287 110 R HA 0.329 4.670 4.340 0.000 0.000 0.327 110 R C -0.061 176.255 176.300 0.027 0.000 1.109 110 R CA -0.422 55.680 56.100 0.004 0.000 1.013 110 R CB 0.784 31.070 30.300 -0.023 0.000 1.126 110 R HN 0.673 nan 8.270 nan 0.000 0.503 111 T N 1.419 116.009 114.554 0.060 0.000 2.905 111 T HA 0.059 4.409 4.350 0.000 0.000 0.299 111 T C 1.442 176.178 174.700 0.060 0.000 1.024 111 T CA 1.380 63.517 62.100 0.063 0.000 1.151 111 T CB 0.766 69.678 68.868 0.073 0.000 0.987 111 T HN 0.924 nan 8.240 nan 0.000 0.535 112 G N 3.112 111.963 108.800 0.085 0.000 2.184 112 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 112 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 112 G C 0.987 175.913 174.900 0.043 0.000 0.975 112 G CA 0.652 45.801 45.100 0.081 0.000 0.642 112 G HN 0.673 nan 8.290 nan 0.000 0.536 113 R N -0.027 120.466 120.500 -0.011 0.000 2.411 113 R HA 0.409 4.750 4.340 0.000 0.000 0.176 113 R C 0.214 176.283 176.300 -0.385 0.000 1.072 113 R CA 1.099 57.121 56.100 -0.131 0.000 1.132 113 R CB 0.360 30.613 30.300 -0.080 0.000 1.203 113 R HN 0.548 nan 8.270 nan 0.000 0.537 114 D N -1.291 118.930 120.400 -0.299 0.000 2.725 114 D HA 0.202 4.842 4.640 0.000 0.000 0.292 114 D C -1.227 175.018 176.300 -0.091 0.000 1.288 114 D CA -0.530 53.238 54.000 -0.386 0.000 0.784 114 D CB 1.297 41.938 40.800 -0.265 0.000 1.308 114 D HN -0.132 nan 8.370 nan 0.000 0.429 115 T N -0.358 114.185 114.554 -0.018 0.000 2.881 115 T HA 0.619 4.969 4.350 0.000 0.000 0.290 115 T C -1.197 173.508 174.700 0.009 0.000 1.000 115 T CA -0.893 61.226 62.100 0.032 0.000 0.978 115 T CB 1.337 70.256 68.868 0.085 0.000 0.997 115 T HN 0.531 nan 8.240 nan 0.000 0.443 116 E N 2.188 122.391 120.200 0.005 0.000 2.199 116 E HA 0.698 5.048 4.350 0.000 0.000 0.269 116 E C -1.115 175.506 176.600 0.035 0.000 0.899 116 E CA -1.167 55.242 56.400 0.015 0.000 0.772 116 E CB 1.588 31.294 29.700 0.011 0.000 1.155 116 E HN 0.296 nan 8.360 nan 0.000 0.408 117 L N 4.041 125.289 121.223 0.042 0.000 2.272 117 L HA 0.464 4.804 4.340 0.000 0.000 0.289 117 L C -1.605 175.306 176.870 0.068 0.000 1.032 117 L CA -0.406 54.469 54.840 0.059 0.000 0.810 117 L CB 0.724 42.813 42.059 0.051 0.000 1.205 117 L HN 0.704 nan 8.230 nan 0.000 0.422 118 L N 4.177 125.456 121.223 0.092 0.000 2.319 118 L HA 0.561 4.901 4.340 0.000 0.000 0.267 118 L C 0.017 176.958 176.870 0.119 0.000 1.011 118 L CA -0.909 53.992 54.840 0.102 0.000 0.818 118 L CB 1.579 43.710 42.059 0.121 0.000 1.316 118 L HN 0.599 nan 8.230 nan 0.000 0.432 119 D N -0.058 120.408 120.400 0.111 0.000 3.041 119 D HA -0.158 4.482 4.640 0.000 0.000 0.220 119 D C 1.234 177.597 176.300 0.106 0.000 1.157 119 D CA 0.642 54.717 54.000 0.125 0.000 0.876 119 D CB -1.096 39.814 40.800 0.184 0.000 1.107 119 D HN 0.276 nan 8.370 nan 0.000 0.422 120 V N 1.156 121.117 119.914 0.077 0.000 2.324 120 V HA -0.328 3.792 4.120 0.000 0.000 0.250 120 V C 2.522 178.626 176.094 0.017 0.000 1.060 120 V CA 2.562 64.892 62.300 0.050 0.000 1.042 120 V CB -0.342 31.503 31.823 0.037 0.000 0.650 120 V HN 0.391 nan 8.190 nan 0.000 0.450 121 D N 0.243 120.652 120.400 0.015 0.000 2.123 121 D HA -0.252 4.388 4.640 0.000 0.000 0.196 121 D C 1.857 178.125 176.300 -0.053 0.000 0.992 121 D CA 1.695 55.688 54.000 -0.010 0.000 0.833 121 D CB -0.529 40.273 40.800 0.004 0.000 0.954 121 D HN 0.557 nan 8.370 nan 0.000 0.455 122 E N -0.193 119.977 120.200 -0.051 0.000 2.051 122 E HA -0.077 4.273 4.350 0.000 0.000 0.192 122 E C 1.165 177.520 176.600 -0.408 0.000 0.991 122 E CA -0.035 56.263 56.400 -0.171 0.000 0.799 122 E CB -0.137 29.553 29.700 -0.016 0.000 0.748 122 E HN 0.205 nan 8.360 nan 0.000 0.449 126 A N 1.130 123.773 122.820 -0.296 0.000 1.908 126 A HA -0.235 4.086 4.320 0.000 0.000 0.218 126 A C 1.865 179.392 177.584 -0.095 0.000 1.181 126 A CA 2.328 54.198 52.037 -0.278 0.000 0.627 126 A CB -0.798 17.839 19.000 -0.605 0.000 0.818 126 A HN 0.384 nan 8.150 nan 0.000 0.445 127 H N -0.973 118.015 119.070 -0.136 0.000 2.326 127 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 127 H C 2.249 177.543 175.328 -0.057 0.000 1.081 127 H CA 2.323 58.327 56.048 -0.073 0.000 1.334 127 H CB -0.359 29.367 29.762 -0.061 0.000 1.385 127 H HN 0.346 nan 8.280 nan 0.000 0.504 128 T N -1.232 113.290 114.554 -0.054 0.000 2.867 128 T HA -0.119 4.231 4.350 0.000 0.000 0.268 128 T C 1.750 176.379 174.700 -0.118 0.000 1.057 128 T CA 1.777 63.822 62.100 -0.091 0.000 1.136 128 T CB -0.565 68.301 68.868 -0.004 0.000 0.874 128 T HN 0.692 nan 8.240 nan 0.000 0.466 129 T N -1.998 112.496 114.554 -0.100 0.000 3.129 129 T HA 0.400 4.750 4.350 0.000 0.000 0.251 129 T C 1.582 176.234 174.700 -0.080 0.000 1.117 129 T CA 0.761 62.815 62.100 -0.077 0.000 1.034 129 T CB -0.090 68.744 68.868 -0.057 0.000 0.968 129 T HN 0.539 nan 8.240 nan 0.000 0.526 130 G N 1.402 110.129 108.800 -0.121 0.000 2.143 130 G HA2 -0.245 3.715 3.960 0.000 0.000 0.249 130 G HA3 -0.245 3.715 3.960 0.000 0.000 0.249 130 G C 0.651 175.522 174.900 -0.050 0.000 0.981 130 G CA 0.294 45.331 45.100 -0.106 0.000 0.665 130 G HN 0.568 nan 8.290 nan 0.000 0.528 131 L N -0.896 120.312 121.223 -0.025 0.000 2.395 131 L HA 0.301 4.641 4.340 0.000 0.000 0.218 131 L C 0.919 177.828 176.870 0.066 0.000 1.130 131 L CA 0.739 55.602 54.840 0.039 0.000 0.826 131 L CB -0.424 41.681 42.059 0.077 0.000 0.941 131 L HN 0.428 nan 8.230 nan 0.000 0.451 132 L N -3.534 117.712 121.223 0.038 0.000 2.518 132 L HA 0.528 4.868 4.340 0.000 0.000 0.257 132 L C -1.056 175.834 176.870 0.034 0.000 0.980 132 L CA -1.587 53.276 54.840 0.038 0.000 0.837 132 L CB 0.625 42.710 42.059 0.043 0.000 1.410 132 L HN -0.115 nan 8.230 nan 0.000 0.410 133 D N -1.084 119.335 120.400 0.032 0.000 2.451 133 D HA 0.403 5.044 4.640 0.000 0.000 0.259 133 D C 0.735 177.147 176.300 0.187 0.000 1.201 133 D CA 0.014 54.049 54.000 0.058 0.000 1.028 133 D CB 0.230 41.045 40.800 0.025 0.000 1.095 133 D HN 0.639 nan 8.370 nan 0.000 0.539 134 T N -0.517 114.182 114.554 0.243 0.000 2.746 134 T HA -0.075 4.275 4.350 0.000 0.000 0.267 134 T C 1.910 176.640 174.700 0.050 0.000 1.039 134 T CA 1.707 63.935 62.100 0.214 0.000 1.142 134 T CB -0.572 68.411 68.868 0.192 0.000 0.866 134 T HN 0.575 nan 8.240 nan 0.000 0.444 135 A N 1.571 124.417 122.820 0.042 0.000 1.908 135 A HA -0.155 4.165 4.320 0.000 0.000 0.218 135 A C 2.553 180.134 177.584 -0.005 0.000 1.181 135 A CA 2.159 54.204 52.037 0.015 0.000 0.627 135 A CB -1.247 17.762 19.000 0.016 0.000 0.818 135 A HN 0.495 nan 8.150 nan 0.000 0.445 136 T N 0.073 114.612 114.554 -0.025 0.000 2.812 136 T HA 0.101 4.451 4.350 0.000 0.000 0.264 136 T C 2.249 176.886 174.700 -0.105 0.000 1.042 136 T CA 1.312 63.350 62.100 -0.104 0.000 1.140 136 T CB -0.435 68.308 68.868 -0.209 0.000 0.870 136 T HN 0.589 nan 8.240 nan 0.000 0.445 137 A N 1.601 124.392 122.820 -0.050 0.000 1.883 137 A HA -0.169 4.151 4.320 0.000 0.000 0.217 137 A C 2.231 179.788 177.584 -0.046 0.000 1.186 137 A CA 1.871 53.879 52.037 -0.049 0.000 0.624 137 A CB -0.679 18.247 19.000 -0.124 0.000 0.822 137 A HN 0.561 nan 8.150 nan 0.000 0.444 138 E N -0.721 119.448 120.200 -0.052 0.000 2.058 138 E HA -0.293 4.057 4.350 0.000 0.000 0.194 138 E C 2.286 178.890 176.600 0.007 0.000 0.997 138 E CA 1.512 57.894 56.400 -0.029 0.000 0.801 138 E CB -0.162 29.523 29.700 -0.025 0.000 0.746 138 E HN 0.784 nan 8.360 nan 0.000 0.450 139 Q N 0.056 119.867 119.800 0.018 0.000 2.096 139 Q HA -0.210 4.131 4.340 0.000 0.000 0.204 139 Q C 2.052 178.107 176.000 0.091 0.000 0.982 139 Q CA 1.618 57.453 55.803 0.054 0.000 0.850 139 Q CB -0.205 28.568 28.738 0.058 0.000 0.901 139 Q HN 0.292 nan 8.270 nan 0.000 0.422 140 A N 0.831 123.709 122.820 0.096 0.000 1.908 140 A HA -0.193 4.127 4.320 0.000 0.000 0.218 140 A C 2.012 179.666 177.584 0.117 0.000 1.181 140 A CA 1.579 53.708 52.037 0.153 0.000 0.627 140 A CB -0.709 18.395 19.000 0.174 0.000 0.818 140 A HN 0.505 nan 8.150 nan 0.000 0.445 141 I N -0.946 119.667 120.570 0.071 0.000 2.202 141 I HA -0.222 3.948 4.170 0.000 0.000 0.242 141 I C 2.426 178.574 176.117 0.051 0.000 1.091 141 I CA 1.211 62.541 61.300 0.051 0.000 1.368 141 I CB -0.325 37.685 38.000 0.017 0.000 1.058 141 I HN 0.430 nan 8.210 nan 0.000 0.410 142 L N 0.521 121.774 121.223 0.050 0.000 1.978 142 L HA -0.276 4.064 4.340 0.000 0.000 0.218 142 L C 2.491 179.405 176.870 0.073 0.000 1.075 142 L CA 2.314 57.186 54.840 0.052 0.000 0.767 142 L CB -1.174 40.917 42.059 0.053 0.000 0.890 142 L HN 0.177 nan 8.230 nan 0.000 0.434 143 T N 0.022 114.639 114.554 0.105 0.000 2.665 143 T HA -0.252 4.098 4.350 0.000 0.000 0.268 143 T C 1.868 176.642 174.700 0.123 0.000 1.035 143 T CA 1.759 63.943 62.100 0.139 0.000 1.151 143 T CB -0.670 68.306 68.868 0.181 0.000 0.862 143 T HN 0.607 nan 8.240 nan 0.000 0.438 144 A N 1.483 124.367 122.820 0.106 0.000 1.877 144 A HA -0.141 4.179 4.320 0.000 0.000 0.216 144 A C 2.645 180.244 177.584 0.026 0.000 1.186 144 A CA 2.449 54.535 52.037 0.081 0.000 0.620 144 A CB -1.281 17.770 19.000 0.086 0.000 0.822 144 A HN 0.655 nan 8.150 nan 0.000 0.443 145 T N -3.649 110.915 114.554 0.016 0.000 2.904 145 T HA -0.102 4.248 4.350 0.000 0.000 0.267 145 T C 1.787 176.449 174.700 -0.064 0.000 1.059 145 T CA 1.972 64.059 62.100 -0.022 0.000 1.137 145 T CB -0.915 67.947 68.868 -0.010 0.000 0.879 145 T HN 0.299 nan 8.240 nan 0.000 0.467 146 T N 2.047 116.583 114.554 -0.030 0.000 2.746 146 T HA 0.096 4.446 4.350 0.000 0.000 0.267 146 T C 2.434 176.989 174.700 -0.243 0.000 1.039 146 T CA 1.345 63.419 62.100 -0.044 0.000 1.142 146 T CB -0.773 68.147 68.868 0.085 0.000 0.866 146 T HN 0.616 nan 8.240 nan 0.000 0.444 147 A N 0.965 123.665 122.820 -0.200 0.000 1.873 147 A HA 0.046 4.366 4.320 0.000 0.000 0.215 147 A C 2.275 179.538 177.584 -0.534 0.000 1.186 147 A CA 1.038 52.788 52.037 -0.480 0.000 0.616 147 A CB -0.717 18.277 19.000 -0.010 0.000 0.823 147 A HN 0.504 nan 8.150 nan 0.000 0.442 148 I N -0.200 120.215 120.570 -0.258 0.000 2.226 148 I HA -0.245 3.925 4.170 0.000 0.000 0.245 148 I C 2.358 178.307 176.117 -0.280 0.000 1.100 148 I CA 1.693 62.876 61.300 -0.196 0.000 1.374 148 I CB -0.306 37.643 38.000 -0.084 0.000 1.057 148 I HN 0.392 nan 8.210 nan 0.000 0.413 149 D N 0.984 121.204 120.400 -0.300 0.000 2.084 149 D HA -0.150 4.490 4.640 0.000 0.000 0.194 149 D C 2.170 178.210 176.300 -0.434 0.000 0.990 149 D CA 1.794 55.623 54.000 -0.285 0.000 0.826 149 D CB -0.177 40.502 40.800 -0.202 0.000 0.971 149 D HN 0.324 nan 8.370 nan 0.000 0.453 150 G N 0.829 109.154 108.800 -0.791 0.000 2.418 150 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 150 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 150 G C 2.031 176.465 174.900 -0.776 0.000 1.158 150 G CA 0.642 44.994 45.100 -1.247 0.000 0.771 150 G HN 0.349 nan 8.290 nan 0.000 0.545 151 I N 1.370 121.511 120.570 -0.715 0.000 2.179 151 I HA -0.151 4.020 4.170 0.000 0.000 0.242 151 I C 3.263 179.197 176.117 -0.305 0.000 1.088 151 I CA 1.070 62.209 61.300 -0.268 0.000 1.357 151 I CB -0.165 37.730 38.000 -0.174 0.000 1.051 151 I HN 0.231 nan 8.210 nan 0.000 0.409 152 A N 0.520 123.080 122.820 -0.433 0.000 1.972 152 A HA -0.092 4.228 4.320 0.000 0.000 0.219 152 A C 2.414 179.713 177.584 -0.476 0.000 1.169 152 A CA 1.647 53.265 52.037 -0.699 0.000 0.635 152 A CB -0.736 18.017 19.000 -0.412 0.000 0.810 152 A HN 0.431 nan 8.150 nan 0.000 0.446 153 A N -1.488 121.138 122.820 -0.324 0.000 2.168 153 A HA 0.039 4.359 4.320 0.000 0.000 0.215 153 A C 1.011 178.310 177.584 -0.475 0.000 1.152 153 A CA 1.053 52.888 52.037 -0.336 0.000 0.716 153 A CB -0.537 18.277 19.000 -0.309 0.000 0.794 153 A HN 0.635 nan 8.150 nan 0.000 0.465 154 H N -1.500 117.477 119.070 -0.154 0.000 2.528 154 H HA 0.424 4.980 4.556 0.000 0.000 0.256 154 H C 1.090 176.375 175.328 -0.071 0.000 1.204 154 H CA 0.081 56.090 56.048 -0.065 0.000 0.955 154 H CB 0.085 29.861 29.762 0.023 0.000 1.817 154 H HN 0.408 nan 8.280 nan 0.000 0.579 155 G N 1.588 110.347 108.800 -0.069 0.000 2.221 155 G HA2 -0.350 3.610 3.960 0.000 0.000 0.265 155 G HA3 -0.350 3.610 3.960 0.000 0.000 0.265 155 G C -0.214 174.729 174.900 0.072 0.000 1.041 155 G CA 0.247 45.347 45.100 -0.001 0.000 0.807 155 G HN 0.810 nan 8.290 nan 0.000 0.502 156 H N -0.908 118.167 119.070 0.007 0.000 2.592 156 H HA -0.140 4.416 4.556 -0.000 0.000 0.323 156 H C -0.107 175.224 175.328 0.006 0.000 1.117 156 H CA 1.677 57.724 56.048 -0.003 0.000 1.120 156 H CB -0.790 28.964 29.762 -0.014 0.000 1.561 156 H HN 0.639 nan 8.280 nan 0.000 0.409 157 D N 0.986 121.426 120.400 0.067 0.000 2.402 157 D HA 0.115 4.755 4.640 0.000 0.000 0.252 157 D C 0.957 177.282 176.300 0.041 0.000 1.294 157 D CA -0.589 53.435 54.000 0.041 0.000 0.948 157 D CB 1.002 41.836 40.800 0.057 0.000 1.202 157 D HN 0.175 nan 8.370 nan 0.000 0.561 158 L N 4.504 125.715 121.223 -0.020 0.000 2.012 158 L HA 0.054 4.394 4.340 0.000 0.000 0.210 158 L C 2.117 178.987 176.870 -0.001 0.000 1.073 158 L CA 2.681 57.553 54.840 0.052 0.000 0.748 158 L CB -0.586 41.453 42.059 -0.033 0.000 0.891 158 L HN 0.528 nan 8.230 nan 0.000 0.431 159 G N -0.806 107.937 108.800 -0.095 0.000 2.440 159 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 159 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 159 G C 1.686 176.492 174.900 -0.155 0.000 1.154 159 G CA 0.623 45.649 45.100 -0.123 0.000 0.767 159 G HN 0.290 nan 8.290 nan 0.000 0.552 160 R N -0.663 119.787 120.500 -0.084 0.000 2.075 160 R HA -0.084 4.256 4.340 0.000 0.000 0.232 160 R C 2.161 178.308 176.300 -0.256 0.000 1.126 160 R CA 1.255 57.294 56.100 -0.101 0.000 0.963 160 R CB -0.937 29.375 30.300 0.018 0.000 0.858 160 R HN 0.584 nan 8.270 nan 0.000 0.435 161 W N 1.979 123.007 121.300 -0.454 0.000 2.333 161 W HA -0.178 4.483 4.660 0.001 0.000 0.316 161 W C 1.823 178.050 176.519 -0.488 0.000 1.215 161 W CA 1.357 58.272 57.345 -0.716 0.000 1.278 161 W CB -0.749 28.505 29.460 -0.342 0.000 1.154 161 W HN -0.024 nan 8.180 nan 0.000 0.486 162 L N 0.667 121.483 121.223 -0.678 0.000 2.083 162 L HA -0.192 4.149 4.340 0.000 0.000 0.209 162 L C 2.734 179.172 176.870 -0.720 0.000 1.083 162 L CA 1.525 55.830 54.840 -0.891 0.000 0.752 162 L CB -1.463 40.177 42.059 -0.699 0.000 0.899 162 L HN 0.120 nan 8.230 nan 0.000 0.433 163 A N 0.173 122.670 122.820 -0.538 0.000 1.902 163 A HA -0.225 4.095 4.320 0.000 0.000 0.217 163 A C 2.534 179.876 177.584 -0.403 0.000 1.181 163 A CA 1.961 53.726 52.037 -0.454 0.000 0.623 163 A CB -0.716 18.094 19.000 -0.316 0.000 0.818 163 A HN 0.522 nan 8.150 nan 0.000 0.443 164 S N 0.484 115.950 115.700 -0.389 0.000 2.419 164 S HA -0.105 4.365 4.470 0.000 0.000 0.233 164 S C 1.547 175.990 174.600 -0.262 0.000 1.016 164 S CA 1.234 59.271 58.200 -0.272 0.000 0.974 164 S CB -0.762 62.296 63.200 -0.236 0.000 0.786 164 S HN 0.921 nan 8.310 nan 0.000 0.492 165 I N -1.963 118.368 120.570 -0.398 0.000 3.904 165 I HA 0.573 4.743 4.170 0.000 0.000 0.333 165 I C 0.950 176.843 176.117 -0.374 0.000 1.361 165 I CA -0.093 61.001 61.300 -0.343 0.000 1.116 165 I CB -0.589 37.174 38.000 -0.396 0.000 1.028 165 I HN 0.418 nan 8.210 nan 0.000 0.398 169 I N -0.148 119.949 120.570 -0.789 0.000 2.676 169 I HA 0.845 5.015 4.170 0.000 0.000 0.309 169 I C -0.649 175.075 176.117 -0.656 0.000 0.990 169 I CA -0.495 60.127 61.300 -1.131 0.000 1.168 169 I CB 1.885 38.989 38.000 -1.495 0.000 1.343 169 I HN 0.350 nan 8.210 nan 0.000 0.482 170 D N 1.905 122.021 120.400 -0.473 0.000 2.756 170 D HA 0.556 5.196 4.640 0.000 0.000 0.226 170 D C -1.670 174.509 176.300 -0.202 0.000 1.186 170 D CA -0.574 53.276 54.000 -0.251 0.000 0.845 170 D CB 0.935 41.693 40.800 -0.070 0.000 1.610 170 D HN 0.631 nan 8.370 nan 0.000 0.465 171 W N 0.416 121.852 121.300 0.226 0.000 2.578 171 W HA 0.507 5.167 4.660 -0.000 0.000 0.364 171 W C 1.892 178.486 176.519 0.124 0.000 1.144 171 W CA -1.142 56.342 57.345 0.231 0.000 1.242 171 W CB 1.093 30.689 29.460 0.228 0.000 1.382 171 W HN 0.364 nan 8.180 nan 0.000 0.625 172 R N 0.536 121.284 120.500 0.413 0.000 2.096 172 R HA -0.073 4.267 4.340 0.000 0.000 0.240 172 R C 0.871 177.293 176.300 0.203 0.000 1.139 172 R CA 1.704 57.943 56.100 0.231 0.000 0.952 172 R CB -0.770 29.661 30.300 0.217 0.000 0.854 172 R HN 0.686 nan 8.270 nan 0.000 0.436 173 G N 0.000 108.956 108.800 0.259 0.000 5.446 173 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 173 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 173 G CA 0.000 45.213 45.100 0.189 0.000 0.502 173 G HN 0.000 nan 8.290 nan 0.000 0.925