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 2pim_1_A DATA FIRST_RESID 5 DATA SEQUENCE NYFSRXLRGE APVPAVAGTL GGVIRAVDLE AGSLESDYVA TDAFLNPVGQ DATA SEQUENCE VQGGXLGAXL DDVTAXLVTA TLEDGASCST LNLNLSFLRP AQAGLLRGRA DATA SEQUENCE RLERRGRNVC NVVGELSQDG KLVATATATC XV 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.600 175.510 0.150 0.000 1.280 5 N CA 0.000 53.131 53.050 0.135 0.000 0.885 5 N CB 0.000 38.581 38.487 0.156 0.000 1.341 6 Y N 4.074 124.428 120.300 0.091 0.000 2.114 6 Y HA -0.233 4.316 4.550 -0.001 0.000 0.282 6 Y C 1.683 177.644 175.900 0.102 0.000 1.165 6 Y CA 2.107 60.255 58.100 0.079 0.000 1.148 6 Y CB -0.269 38.236 38.460 0.074 0.000 0.972 6 Y HN 0.644 nan 8.280 nan 0.000 0.504 7 F N 1.250 121.181 119.950 -0.031 0.000 2.095 7 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 7 F C 2.661 178.349 175.800 -0.186 0.000 1.104 7 F CA 2.339 60.264 58.000 -0.125 0.000 1.232 7 F CB -0.813 38.219 39.000 0.053 0.000 0.987 7 F HN 0.212 nan 8.300 nan 0.000 0.475 8 S N 0.362 116.053 115.700 -0.016 0.000 2.436 8 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 8 S C 1.358 175.833 174.600 -0.209 0.000 1.014 8 S CA -0.149 57.979 58.200 -0.120 0.000 0.950 8 S CB -0.559 62.683 63.200 0.070 0.000 0.784 8 S HN 0.325 nan 8.310 nan 0.000 0.504 12 R N 0.839 121.228 120.500 -0.184 0.000 2.515 12 R HA 0.443 4.783 4.340 -0.001 0.000 0.294 12 R C 1.063 177.301 176.300 -0.104 0.000 1.021 12 R CA 0.565 56.593 56.100 -0.120 0.000 1.081 12 R CB 0.516 30.760 30.300 -0.094 0.000 1.263 12 R HN 0.171 nan 8.270 nan 0.000 0.557 13 G N 1.176 109.903 108.800 -0.122 0.000 2.148 13 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.254 13 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.254 13 G C 0.439 175.290 174.900 -0.082 0.000 0.981 13 G CA 0.369 45.413 45.100 -0.094 0.000 0.670 13 G HN 0.445 nan 8.290 nan 0.000 0.528 14 E N -0.339 119.802 120.200 -0.099 0.000 2.476 14 E HA 0.532 4.882 4.350 -0.001 0.000 0.196 14 E C 0.922 177.478 176.600 -0.073 0.000 1.029 14 E CA 0.849 57.205 56.400 -0.073 0.000 0.896 14 E CB 0.789 30.451 29.700 -0.064 0.000 1.012 14 E HN 1.159 nan 8.360 nan 0.000 0.475 15 A N 2.054 124.808 122.820 -0.109 0.000 2.572 15 A HA 0.570 4.890 4.320 -0.001 0.000 0.295 15 A C -2.682 174.862 177.584 -0.067 0.000 1.072 15 A CA -1.330 50.658 52.037 -0.082 0.000 0.691 15 A CB 1.116 20.012 19.000 -0.173 0.000 1.291 15 A HN -0.130 nan 8.150 nan 0.000 0.404 16 P HA 0.318 nan 4.420 nan 0.000 0.271 16 P C -0.172 177.175 177.300 0.079 0.000 1.220 16 P CA 0.035 63.166 63.100 0.050 0.000 0.768 16 P CB 0.678 32.427 31.700 0.081 0.000 0.848 17 V N 5.825 125.760 119.914 0.036 0.000 2.740 17 V HA 0.059 4.179 4.120 -0.001 0.000 0.303 17 V C -1.634 174.522 176.094 0.104 0.000 1.054 17 V CA -0.949 61.388 62.300 0.061 0.000 1.106 17 V CB -0.523 31.314 31.823 0.024 0.000 0.957 17 V HN 0.613 nan 8.190 nan 0.000 0.486 18 P HA 0.144 nan 4.420 nan 0.000 0.266 18 P C 0.617 177.967 177.300 0.082 0.000 1.195 18 P CA 0.086 63.251 63.100 0.108 0.000 0.768 18 P CB 0.650 32.417 31.700 0.112 0.000 0.838 19 A N 3.081 125.940 122.820 0.065 0.000 1.917 19 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 19 A C 2.132 179.757 177.584 0.069 0.000 1.182 19 A CA 2.128 54.200 52.037 0.059 0.000 0.633 19 A CB -1.488 17.540 19.000 0.047 0.000 0.819 19 A HN 0.470 nan 8.150 nan 0.000 0.448 20 V N -0.334 119.620 119.914 0.067 0.000 2.407 20 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 20 V C 2.727 178.883 176.094 0.103 0.000 1.055 20 V CA 2.311 64.653 62.300 0.069 0.000 1.049 20 V CB -0.771 31.079 31.823 0.045 0.000 0.662 20 V HN 0.626 nan 8.190 nan 0.000 0.455 21 A N 0.035 122.926 122.820 0.118 0.000 1.902 21 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 21 A C 2.398 180.063 177.584 0.135 0.000 1.181 21 A CA 1.843 53.974 52.037 0.156 0.000 0.623 21 A CB -1.484 17.601 19.000 0.141 0.000 0.818 21 A HN 0.658 nan 8.150 nan 0.000 0.443 22 G N -0.679 108.180 108.800 0.099 0.000 2.529 22 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.219 22 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.219 22 G C 1.600 176.570 174.900 0.116 0.000 1.177 22 G CA 1.823 46.974 45.100 0.085 0.000 0.773 22 G HN 0.428 nan 8.290 nan 0.000 0.573 23 T N 1.308 115.941 114.554 0.131 0.000 2.720 23 T HA -0.060 4.290 4.350 -0.001 0.000 0.268 23 T C 2.224 177.097 174.700 0.288 0.000 1.037 23 T CA 1.074 63.285 62.100 0.184 0.000 1.144 23 T CB -0.198 68.762 68.868 0.154 0.000 0.864 23 T HN 0.178 nan 8.240 nan 0.000 0.444 24 L N 0.423 121.802 121.223 0.260 0.000 2.599 24 L HA 0.275 4.615 4.340 -0.001 0.000 0.230 24 L C 1.735 178.815 176.870 0.349 0.000 1.141 24 L CA 0.150 55.197 54.840 0.345 0.000 0.877 24 L CB -0.591 41.636 42.059 0.280 0.000 1.009 24 L HN 0.436 nan 8.230 nan 0.000 0.447 25 G N 0.677 109.608 108.800 0.218 0.000 2.221 25 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.265 25 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.265 25 G C 0.513 175.443 174.900 0.050 0.000 1.041 25 G CA -0.000 45.172 45.100 0.120 0.000 0.807 25 G HN 0.524 nan 8.290 nan 0.000 0.502 26 G N -1.066 107.769 108.800 0.059 0.000 2.364 26 G HA2 0.605 4.565 3.960 -0.001 0.000 0.267 26 G HA3 0.605 4.565 3.960 -0.001 0.000 0.267 26 G C -0.283 174.517 174.900 -0.166 0.000 1.233 26 G CA 0.191 45.191 45.100 -0.166 0.000 0.885 26 G HN 1.118 nan 8.290 nan 0.000 0.490 27 V N 4.810 124.564 119.914 -0.267 0.000 2.567 27 V HA 0.184 4.303 4.120 -0.001 0.000 0.298 27 V C -0.207 175.793 176.094 -0.157 0.000 1.047 27 V CA -0.996 61.211 62.300 -0.155 0.000 0.880 27 V CB 1.584 33.341 31.823 -0.110 0.000 1.009 27 V HN 0.609 nan 8.190 nan 0.000 0.429 28 I N 5.464 125.976 120.570 -0.097 0.000 2.598 28 I HA 0.253 4.423 4.170 -0.001 0.000 0.284 28 I C 1.240 177.336 176.117 -0.036 0.000 1.140 28 I CA 0.350 61.624 61.300 -0.042 0.000 1.420 28 I CB 0.874 38.876 38.000 0.002 0.000 1.387 28 I HN 0.672 nan 8.210 nan 0.000 0.553 29 R N 4.286 124.774 120.500 -0.020 0.000 2.279 29 R HA 0.455 4.795 4.340 -0.001 0.000 0.195 29 R C 0.065 176.372 176.300 0.011 0.000 0.905 29 R CA 0.131 56.223 56.100 -0.013 0.000 1.044 29 R CB 0.487 30.776 30.300 -0.020 0.000 1.056 29 R HN 0.687 nan 8.270 nan 0.000 0.535 30 A N 0.254 123.094 122.820 0.034 0.000 2.577 30 A HA 0.612 4.931 4.320 -0.001 0.000 0.297 30 A C -1.305 176.321 177.584 0.070 0.000 1.060 30 A CA -0.547 51.516 52.037 0.043 0.000 0.697 30 A CB 1.675 20.692 19.000 0.030 0.000 1.281 30 A HN -0.113 nan 8.150 nan 0.000 0.402 31 V N 0.997 120.955 119.914 0.073 0.000 2.888 31 V HA 0.749 4.868 4.120 -0.001 0.000 0.309 31 V C -1.385 174.733 176.094 0.040 0.000 1.114 31 V CA -0.602 61.742 62.300 0.073 0.000 0.940 31 V CB 2.257 34.164 31.823 0.140 0.000 1.021 31 V HN 0.902 nan 8.190 nan 0.000 0.426 32 D N 2.493 122.902 120.400 0.015 0.000 2.336 32 D HA 0.399 5.039 4.640 -0.001 0.000 0.248 32 D C 0.359 176.652 176.300 -0.011 0.000 1.326 32 D CA -0.315 53.689 54.000 0.007 0.000 0.973 32 D CB 1.799 42.603 40.800 0.007 0.000 1.255 32 D HN 0.425 nan 8.370 nan 0.000 0.558 33 L N 2.030 123.245 121.223 -0.014 0.000 2.291 33 L HA 0.058 4.398 4.340 -0.001 0.000 0.214 33 L C 2.180 179.037 176.870 -0.022 0.000 1.120 33 L CA 0.719 55.540 54.840 -0.031 0.000 0.799 33 L CB 0.155 42.196 42.059 -0.031 0.000 0.925 33 L HN 0.425 nan 8.230 nan 0.000 0.446 34 E N 0.239 120.432 120.200 -0.011 0.000 2.076 34 E HA -0.140 4.210 4.350 -0.001 0.000 0.190 34 E C 2.250 178.845 176.600 -0.009 0.000 0.979 34 E CA 0.881 57.276 56.400 -0.008 0.000 0.807 34 E CB 0.070 29.768 29.700 -0.003 0.000 0.761 34 E HN 0.434 nan 8.360 nan 0.000 0.454 35 A N 0.310 123.126 122.820 -0.007 0.000 2.014 35 A HA 0.090 4.410 4.320 -0.001 0.000 0.218 35 A C 1.580 179.157 177.584 -0.011 0.000 1.163 35 A CA 1.165 53.198 52.037 -0.007 0.000 0.652 35 A CB -0.525 18.473 19.000 -0.002 0.000 0.808 35 A HN 0.418 nan 8.150 nan 0.000 0.449 36 G N -0.326 108.463 108.800 -0.018 0.000 2.341 36 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.278 36 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.278 36 G C 0.077 174.963 174.900 -0.023 0.000 1.111 36 G CA 0.718 45.802 45.100 -0.026 0.000 0.982 36 G HN 1.786 nan 8.290 nan 0.000 0.502 37 S N -1.234 114.454 115.700 -0.019 0.000 2.618 37 S HA 0.920 5.389 4.470 -0.001 0.000 0.277 37 S C -0.781 173.817 174.600 -0.002 0.000 1.138 37 S CA -0.418 57.778 58.200 -0.007 0.000 0.844 37 S CB 3.295 66.497 63.200 0.003 0.000 1.127 37 S HN 1.730 nan 8.310 nan 0.000 0.474 38 L N 0.180 121.412 121.223 0.016 0.000 2.556 38 L HA 0.727 5.066 4.340 -0.001 0.000 0.257 38 L C -1.713 175.190 176.870 0.055 0.000 0.955 38 L CA -0.270 54.593 54.840 0.038 0.000 0.850 38 L CB 2.112 44.190 42.059 0.032 0.000 1.398 38 L HN 1.011 nan 8.230 nan 0.000 0.412 39 E N 1.716 121.953 120.200 0.062 0.000 2.272 39 E HA 0.652 5.002 4.350 -0.001 0.000 0.269 39 E C -1.881 174.740 176.600 0.036 0.000 0.877 39 E CA -0.414 56.019 56.400 0.054 0.000 0.755 39 E CB 2.186 31.908 29.700 0.037 0.000 1.192 39 E HN 0.500 nan 8.360 nan 0.000 0.422 40 S N 2.898 118.608 115.700 0.017 0.000 2.541 40 S HA 0.363 4.833 4.470 -0.001 0.000 0.280 40 S C -1.383 173.062 174.600 -0.258 0.000 1.112 40 S CA -0.892 57.222 58.200 -0.143 0.000 0.925 40 S CB 1.106 64.185 63.200 -0.202 0.000 1.067 40 S HN 0.515 nan 8.310 nan 0.000 0.479 41 D N 1.833 122.035 120.400 -0.329 0.000 2.313 41 D HA 0.448 5.088 4.640 -0.001 0.000 0.247 41 D C -0.993 174.933 176.300 -0.623 0.000 1.094 41 D CA 0.525 54.356 54.000 -0.281 0.000 0.925 41 D CB 0.594 41.306 40.800 -0.147 0.000 1.188 41 D HN 0.475 nan 8.370 nan 0.000 0.430 42 Y N -0.949 119.384 120.300 0.056 0.000 2.581 42 Y HA 0.448 4.998 4.550 -0.001 0.000 0.345 42 Y C -0.290 175.655 175.900 0.075 0.000 1.036 42 Y CA -1.018 57.126 58.100 0.074 0.000 1.042 42 Y CB 1.763 40.274 38.460 0.084 0.000 1.289 42 Y HN -0.033 nan 8.280 nan 0.000 0.471 43 V N 1.934 121.994 119.914 0.244 0.000 2.444 43 V HA 0.744 4.864 4.120 -0.001 0.000 0.294 43 V C -0.469 175.745 176.094 0.199 0.000 1.022 43 V CA -1.008 61.383 62.300 0.152 0.000 0.850 43 V CB 1.416 33.281 31.823 0.070 0.000 0.992 43 V HN 0.866 nan 8.190 nan 0.000 0.426 44 A N 3.724 126.639 122.820 0.158 0.000 2.276 44 A HA 0.709 5.028 4.320 -0.001 0.000 0.300 44 A C 0.564 178.072 177.584 -0.128 0.000 1.235 44 A CA -0.132 52.009 52.037 0.175 0.000 0.867 44 A CB 0.419 19.544 19.000 0.208 0.000 1.137 44 A HN 0.951 nan 8.150 nan 0.000 0.527 45 T N -0.475 113.724 114.554 -0.591 0.000 2.862 45 T HA 0.316 4.666 4.350 -0.001 0.000 0.276 45 T C 0.304 174.788 174.700 -0.360 0.000 0.974 45 T CA -0.365 61.421 62.100 -0.523 0.000 0.966 45 T CB 0.767 69.220 68.868 -0.692 0.000 1.072 45 T HN 0.442 nan 8.240 nan 0.000 0.538 46 D N 0.502 120.773 120.400 -0.216 0.000 2.309 46 D HA -0.004 4.636 4.640 -0.001 0.000 0.212 46 D C 2.081 178.326 176.300 -0.092 0.000 0.968 46 D CA 1.193 55.126 54.000 -0.113 0.000 0.882 46 D CB -0.528 40.227 40.800 -0.075 0.000 0.918 46 D HN 0.744 nan 8.370 nan 0.000 0.503 47 A N -0.217 122.498 122.820 -0.176 0.000 2.168 47 A HA -0.068 4.252 4.320 -0.001 0.000 0.215 47 A C 0.994 178.698 177.584 0.200 0.000 1.152 47 A CA 0.468 52.478 52.037 -0.044 0.000 0.716 47 A CB -0.362 18.587 19.000 -0.084 0.000 0.794 47 A HN 0.084 nan 8.150 nan 0.000 0.465 48 F N -0.445 119.503 119.950 -0.003 0.000 2.639 48 F HA 0.392 4.919 4.527 0.000 0.000 0.302 48 F C 0.344 176.132 175.800 -0.020 0.000 1.097 48 F CA -1.225 56.770 58.000 -0.010 0.000 1.294 48 F CB -0.593 38.404 39.000 -0.004 0.000 1.027 48 F HN -0.016 nan 8.300 nan 0.000 0.550 49 L N 1.405 122.714 121.223 0.143 0.000 2.334 49 L HA 0.266 4.605 4.340 -0.001 0.000 0.277 49 L C 0.580 177.473 176.870 0.037 0.000 1.075 49 L CA -0.853 54.027 54.840 0.067 0.000 0.804 49 L CB 0.649 42.727 42.059 0.032 0.000 1.174 49 L HN 0.090 nan 8.230 nan 0.000 0.438 50 N N 3.062 121.769 118.700 0.012 0.000 2.327 50 N HA 0.206 4.945 4.740 -0.001 0.000 0.257 50 N C -2.114 173.394 175.510 -0.003 0.000 1.281 50 N CA -1.633 51.414 53.050 -0.006 0.000 0.942 50 N CB -0.228 38.242 38.487 -0.028 0.000 1.199 50 N HN 0.200 nan 8.380 nan 0.000 0.532 51 P HA -0.103 nan 4.420 nan 0.000 0.218 51 P C 1.131 178.428 177.300 -0.005 0.000 1.148 51 P CA 0.703 63.800 63.100 -0.005 0.000 0.822 51 P CB 0.209 31.905 31.700 -0.007 0.000 0.784 52 V N -1.296 118.614 119.914 -0.007 0.000 3.623 52 V HA 0.313 4.433 4.120 -0.001 0.000 0.271 52 V C 1.296 177.387 176.094 -0.004 0.000 1.248 52 V CA 1.188 63.485 62.300 -0.006 0.000 1.156 52 V CB -1.213 30.605 31.823 -0.008 0.000 0.870 52 V HN 0.415 nan 8.190 nan 0.000 0.453 53 G N 0.284 109.082 108.800 -0.002 0.000 2.157 53 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.248 53 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.248 53 G C 0.032 174.935 174.900 0.005 0.000 0.979 53 G CA 0.407 45.508 45.100 0.002 0.000 0.650 53 G HN 0.615 nan 8.290 nan 0.000 0.529 54 Q N -0.469 119.332 119.800 0.001 0.000 2.205 54 Q HA 0.638 4.978 4.340 -0.001 0.000 0.249 54 Q C 0.454 176.459 176.000 0.008 0.000 0.948 54 Q CA -0.911 54.893 55.803 0.002 0.000 0.895 54 Q CB 2.218 30.950 28.738 -0.010 0.000 1.249 54 Q HN 0.157 nan 8.270 nan 0.000 0.458 55 V N 2.154 122.080 119.914 0.020 0.000 2.585 55 V HA -0.054 4.066 4.120 -0.001 0.000 0.296 55 V C 0.403 176.481 176.094 -0.027 0.000 1.035 55 V CA -0.022 62.303 62.300 0.042 0.000 1.084 55 V CB 0.722 32.589 31.823 0.074 0.000 0.953 55 V HN 0.680 nan 8.190 nan 0.000 0.483 56 Q N 2.894 122.676 119.800 -0.030 0.000 2.315 56 Q HA 0.014 4.354 4.340 -0.001 0.000 0.289 56 Q C 1.425 177.306 176.000 -0.198 0.000 1.044 56 Q CA 0.633 56.367 55.803 -0.116 0.000 0.920 56 Q CB 1.048 29.734 28.738 -0.087 0.000 1.214 56 Q HN 0.958 nan 8.270 nan 0.000 0.392 57 G N 3.570 112.124 108.800 -0.409 0.000 2.446 57 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 57 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 57 G C 0.667 175.413 174.900 -0.256 0.000 1.168 57 G CA 0.551 45.182 45.100 -0.781 0.000 0.771 57 G HN 0.777 nan 8.290 nan 0.000 0.551 61 G N 1.210 110.050 108.800 0.067 0.000 2.442 61 G HA2 0.024 3.983 3.960 -0.001 0.000 0.219 61 G HA3 0.024 3.983 3.960 -0.001 0.000 0.219 61 G C 0.901 175.762 174.900 -0.065 0.000 1.141 61 G CA 0.893 46.010 45.100 0.029 0.000 0.763 61 G HN 0.392 nan 8.290 nan 0.000 0.554 65 D N 1.051 121.399 120.400 -0.085 0.000 2.117 65 D HA -0.234 4.406 4.640 -0.001 0.000 0.197 65 D C 1.517 177.807 176.300 -0.016 0.000 0.987 65 D CA 2.235 56.208 54.000 -0.046 0.000 0.829 65 D CB 0.286 41.059 40.800 -0.046 0.000 0.961 65 D HN 0.407 nan 8.370 nan 0.000 0.460 66 D N -0.987 119.395 120.400 -0.029 0.000 2.097 66 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 66 D C 2.086 178.475 176.300 0.148 0.000 0.989 66 D CA 1.219 55.264 54.000 0.076 0.000 0.827 66 D CB -0.199 40.685 40.800 0.141 0.000 0.966 66 D HN 0.121 nan 8.370 nan 0.000 0.456 67 V N 0.004 120.009 119.914 0.151 0.000 2.427 67 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 67 V C 2.399 178.555 176.094 0.102 0.000 1.051 67 V CA 2.689 65.108 62.300 0.198 0.000 1.048 67 V CB -0.812 31.156 31.823 0.241 0.000 0.666 67 V HN 0.599 nan 8.190 nan 0.000 0.456 68 T N -0.853 113.733 114.554 0.053 0.000 2.770 68 T HA 0.155 4.505 4.350 -0.001 0.000 0.263 68 T C 1.188 175.900 174.700 0.020 0.000 1.039 68 T CA 0.791 62.905 62.100 0.023 0.000 1.142 68 T CB -0.541 68.328 68.868 0.002 0.000 0.868 68 T HN 0.702 nan 8.240 nan 0.000 0.435 72 V N 0.694 120.562 119.914 -0.076 0.000 2.287 72 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 72 V C 2.353 178.401 176.094 -0.077 0.000 1.053 72 V CA 2.721 64.983 62.300 -0.063 0.000 1.027 72 V CB -1.292 30.513 31.823 -0.030 0.000 0.646 72 V HN 0.593 nan 8.190 nan 0.000 0.447 73 T N 0.515 115.036 114.554 -0.055 0.000 2.720 73 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 73 T C 2.081 176.718 174.700 -0.104 0.000 1.037 73 T CA 1.604 63.702 62.100 -0.004 0.000 1.144 73 T CB -0.535 68.415 68.868 0.136 0.000 0.864 73 T HN 0.587 nan 8.240 nan 0.000 0.444 74 A N 1.684 124.227 122.820 -0.462 0.000 1.997 74 A HA -0.182 4.138 4.320 -0.001 0.000 0.221 74 A C 2.526 179.926 177.584 -0.306 0.000 1.172 74 A CA 2.316 53.856 52.037 -0.828 0.000 0.645 74 A CB -1.161 17.035 19.000 -1.341 0.000 0.813 74 A HN 0.657 nan 8.150 nan 0.000 0.454 75 T N -2.600 111.841 114.554 -0.188 0.000 3.100 75 T HA 0.360 4.710 4.350 -0.001 0.000 0.253 75 T C 0.571 175.247 174.700 -0.039 0.000 1.118 75 T CA -0.118 61.926 62.100 -0.093 0.000 1.058 75 T CB -0.458 68.365 68.868 -0.076 0.000 0.953 75 T HN 0.250 nan 8.240 nan 0.000 0.515 76 L N 2.804 124.015 121.223 -0.019 0.000 2.395 76 L HA 0.383 4.723 4.340 -0.001 0.000 0.269 76 L C 0.999 177.888 176.870 0.031 0.000 1.133 76 L CA -1.055 53.791 54.840 0.010 0.000 0.812 76 L CB 0.646 42.718 42.059 0.023 0.000 1.125 76 L HN 0.397 nan 8.230 nan 0.000 0.452 77 E N 1.053 121.269 120.200 0.026 0.000 2.410 77 E HA 0.038 4.387 4.350 -0.001 0.000 0.255 77 E C -0.929 175.700 176.600 0.048 0.000 1.194 77 E CA -0.637 55.783 56.400 0.034 0.000 0.955 77 E CB 0.574 30.287 29.700 0.022 0.000 0.988 77 E HN 0.362 nan 8.360 nan 0.000 0.461 78 D N -0.206 120.225 120.400 0.053 0.000 2.425 78 D HA 0.284 4.924 4.640 -0.001 0.000 0.247 78 D C 1.058 177.382 176.300 0.039 0.000 1.147 78 D CA 1.802 55.838 54.000 0.059 0.000 0.879 78 D CB 0.772 41.606 40.800 0.056 0.000 1.179 78 D HN 0.703 nan 8.370 nan 0.000 0.456 79 G N 1.455 110.276 108.800 0.035 0.000 2.317 79 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.227 79 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.227 79 G C 0.545 175.451 174.900 0.010 0.000 1.042 79 G CA 0.237 45.348 45.100 0.018 0.000 0.623 79 G HN 0.861 nan 8.290 nan 0.000 0.509 80 A N -0.191 122.637 122.820 0.014 0.000 2.332 80 A HA 0.825 5.144 4.320 -0.001 0.000 0.258 80 A C 0.483 178.068 177.584 0.001 0.000 1.087 80 A CA 1.076 53.117 52.037 0.006 0.000 0.802 80 A CB 1.168 20.173 19.000 0.009 0.000 1.042 80 A HN 1.618 nan 8.150 nan 0.000 0.489 81 S N -1.130 114.565 115.700 -0.008 0.000 2.536 81 S HA 0.433 4.902 4.470 -0.001 0.000 0.271 81 S C -0.979 173.611 174.600 -0.017 0.000 1.134 81 S CA -0.395 57.793 58.200 -0.020 0.000 0.897 81 S CB 1.163 64.343 63.200 -0.034 0.000 1.094 81 S HN 1.443 nan 8.310 nan 0.000 0.473 82 C N 3.754 123.044 119.300 -0.017 0.000 2.347 82 C HA 0.821 5.281 4.460 -0.001 0.000 0.353 82 C C 0.258 175.239 174.990 -0.015 0.000 1.273 82 C CA -0.149 58.861 59.018 -0.012 0.000 1.861 82 C CB -0.373 27.364 27.740 -0.004 0.000 2.420 82 C HN 0.751 nan 8.230 nan 0.000 0.542 83 S N 4.660 120.351 115.700 -0.014 0.000 2.707 83 S HA 0.487 4.957 4.470 -0.001 0.000 0.312 83 S C -0.177 174.415 174.600 -0.013 0.000 1.116 83 S CA -0.225 57.966 58.200 -0.014 0.000 1.078 83 S CB 0.734 63.925 63.200 -0.015 0.000 0.997 83 S HN 0.907 nan 8.310 nan 0.000 0.477 84 T N 6.508 121.055 114.554 -0.012 0.000 2.814 84 T HA 0.287 4.636 4.350 -0.001 0.000 0.297 84 T C 1.398 176.089 174.700 -0.014 0.000 0.956 84 T CA -0.257 61.835 62.100 -0.013 0.000 1.123 84 T CB 0.685 69.545 68.868 -0.013 0.000 0.902 84 T HN 0.597 nan 8.240 nan 0.000 0.528 85 L N 2.440 123.654 121.223 -0.015 0.000 2.286 85 L HA 0.326 4.666 4.340 -0.001 0.000 0.203 85 L C 1.266 178.126 176.870 -0.015 0.000 1.068 85 L CA 0.365 55.197 54.840 -0.014 0.000 0.811 85 L CB 0.109 42.160 42.059 -0.013 0.000 0.989 85 L HN 0.556 nan 8.230 nan 0.000 0.467 86 N N -0.020 118.670 118.700 -0.018 0.000 2.277 86 N HA 0.394 5.133 4.740 -0.001 0.000 0.286 86 N C -2.092 173.403 175.510 -0.025 0.000 1.140 86 N CA -0.413 52.625 53.050 -0.021 0.000 0.799 86 N CB 3.116 41.591 38.487 -0.021 0.000 1.596 86 N HN -0.146 nan 8.380 nan 0.000 0.473 87 L N 3.032 124.237 121.223 -0.030 0.000 2.441 87 L HA 0.481 4.821 4.340 -0.001 0.000 0.270 87 L C -1.278 175.560 176.870 -0.053 0.000 0.973 87 L CA -0.568 54.248 54.840 -0.040 0.000 0.842 87 L CB 1.344 43.381 42.059 -0.036 0.000 1.239 87 L HN 0.568 nan 8.230 nan 0.000 0.406 88 N N 6.020 124.679 118.700 -0.069 0.000 2.408 88 N HA 0.492 5.232 4.740 -0.001 0.000 0.280 88 N C -1.650 173.772 175.510 -0.148 0.000 1.002 88 N CA -0.377 52.618 53.050 -0.092 0.000 0.907 88 N CB 1.262 39.703 38.487 -0.078 0.000 1.161 88 N HN 0.670 nan 8.380 nan 0.000 0.488 89 L N 1.912 122.998 121.223 -0.228 0.000 2.341 89 L HA 0.429 4.769 4.340 -0.001 0.000 0.278 89 L C -0.155 176.329 176.870 -0.644 0.000 1.005 89 L CA -0.668 53.917 54.840 -0.425 0.000 0.818 89 L CB 1.947 43.710 42.059 -0.494 0.000 1.259 89 L HN 0.400 nan 8.230 nan 0.000 0.418 90 S N 2.314 117.646 115.700 -0.614 0.000 2.502 90 S HA 0.682 5.152 4.470 -0.001 0.000 0.304 90 S C -0.938 173.340 174.600 -0.538 0.000 1.097 90 S CA -0.465 57.435 58.200 -0.500 0.000 1.045 90 S CB 1.135 64.204 63.200 -0.218 0.000 1.019 90 S HN 0.225 nan 8.310 nan 0.000 0.481 91 F N 2.752 122.696 119.950 -0.009 0.000 2.402 91 F HA 0.490 5.017 4.527 -0.000 0.000 0.355 91 F C 0.430 176.228 175.800 -0.002 0.000 1.123 91 F CA -0.866 57.130 58.000 -0.007 0.000 1.021 91 F CB 0.984 39.979 39.000 -0.008 0.000 1.160 91 F HN 0.376 nan 8.300 nan 0.000 0.451 92 L N 2.401 123.717 121.223 0.155 0.000 2.433 92 L HA 0.372 4.711 4.340 -0.001 0.000 0.200 92 L C 0.451 177.368 176.870 0.078 0.000 1.059 92 L CA 0.714 55.603 54.840 0.082 0.000 0.835 92 L CB -0.009 42.079 42.059 0.049 0.000 1.076 92 L HN 0.416 nan 8.230 nan 0.000 0.481 93 R N -0.397 120.154 120.500 0.084 0.000 2.740 93 R HA 0.440 4.780 4.340 -0.001 0.000 0.273 93 R C -2.565 173.771 176.300 0.060 0.000 0.998 93 R CA -1.742 54.394 56.100 0.061 0.000 0.900 93 R CB 1.399 31.727 30.300 0.047 0.000 1.223 93 R HN -0.174 nan 8.270 nan 0.000 0.466 94 P HA 0.147 nan 4.420 nan 0.000 0.271 94 P C -1.151 176.168 177.300 0.031 0.000 1.216 94 P CA -0.199 62.916 63.100 0.025 0.000 0.776 94 P CB 1.181 32.889 31.700 0.013 0.000 0.881 95 A N 3.085 125.924 122.820 0.031 0.000 2.320 95 A HA 0.490 4.810 4.320 -0.001 0.000 0.334 95 A C -0.083 177.522 177.584 0.034 0.000 1.147 95 A CA -0.600 51.462 52.037 0.040 0.000 0.820 95 A CB 0.976 20.010 19.000 0.056 0.000 1.218 95 A HN 0.583 nan 8.150 nan 0.000 0.482 96 Q N 0.049 119.870 119.800 0.036 0.000 2.240 96 Q HA 0.615 4.955 4.340 -0.001 0.000 0.260 96 Q C 0.074 176.096 176.000 0.036 0.000 1.018 96 Q CA -0.855 54.966 55.803 0.029 0.000 0.898 96 Q CB 1.924 30.674 28.738 0.021 0.000 1.301 96 Q HN 0.957 nan 8.270 nan 0.000 0.469 97 A N 0.257 123.091 122.820 0.022 0.000 2.531 97 A HA 0.507 4.827 4.320 -0.001 0.000 0.236 97 A C 0.471 178.062 177.584 0.013 0.000 1.062 97 A CA 1.102 53.145 52.037 0.010 0.000 0.760 97 A CB -0.450 18.538 19.000 -0.020 0.000 0.995 97 A HN 0.818 nan 8.150 nan 0.000 0.501 98 G N 0.029 108.839 108.800 0.016 0.000 2.315 98 G HA2 0.219 4.179 3.960 -0.001 0.000 0.296 98 G HA3 0.219 4.179 3.960 -0.001 0.000 0.296 98 G C -0.695 174.234 174.900 0.047 0.000 1.289 98 G CA -0.619 44.494 45.100 0.021 0.000 0.996 98 G HN 0.944 nan 8.290 nan 0.000 0.487 99 L N -0.073 121.176 121.223 0.044 0.000 2.461 99 L HA 0.584 4.923 4.340 -0.001 0.000 0.272 99 L C -0.018 176.901 176.870 0.081 0.000 1.197 99 L CA -0.201 54.675 54.840 0.060 0.000 0.836 99 L CB 0.620 42.702 42.059 0.037 0.000 1.105 99 L HN 0.491 nan 8.230 nan 0.000 0.477 100 L N 2.672 123.965 121.223 0.117 0.000 2.376 100 L HA 0.595 4.935 4.340 -0.001 0.000 0.258 100 L C -0.628 176.331 176.870 0.148 0.000 1.013 100 L CA -0.656 54.266 54.840 0.135 0.000 0.822 100 L CB 1.799 43.960 42.059 0.170 0.000 1.388 100 L HN 0.350 nan 8.230 nan 0.000 0.413 101 R N 0.377 120.958 120.500 0.134 0.000 2.360 101 R HA 0.734 5.074 4.340 -0.001 0.000 0.318 101 R C -0.633 175.767 176.300 0.166 0.000 0.950 101 R CA -0.521 55.650 56.100 0.119 0.000 0.837 101 R CB 1.375 31.717 30.300 0.070 0.000 1.165 101 R HN 0.729 nan 8.270 nan 0.000 0.458 102 G N 3.840 112.787 108.800 0.245 0.000 2.343 102 G HA2 0.520 4.480 3.960 -0.001 0.000 0.319 102 G HA3 0.520 4.480 3.960 -0.001 0.000 0.319 102 G C -0.859 174.139 174.900 0.163 0.000 1.126 102 G CA -0.693 44.562 45.100 0.258 0.000 0.889 102 G HN 0.524 nan 8.290 nan 0.000 0.457 103 R N 0.944 121.509 120.500 0.109 0.000 2.513 103 R HA 0.636 4.976 4.340 -0.001 0.000 0.301 103 R C -0.555 175.779 176.300 0.057 0.000 0.968 103 R CA -0.589 55.555 56.100 0.073 0.000 0.872 103 R CB 2.351 32.681 30.300 0.050 0.000 1.177 103 R HN 0.626 nan 8.270 nan 0.000 0.444 104 A N 3.187 126.037 122.820 0.050 0.000 2.355 104 A HA 0.734 5.054 4.320 -0.001 0.000 0.324 104 A C -0.597 176.996 177.584 0.014 0.000 1.117 104 A CA -0.775 51.280 52.037 0.030 0.000 0.785 104 A CB 1.265 20.285 19.000 0.034 0.000 1.254 104 A HN 0.694 nan 8.150 nan 0.000 0.453 105 R N 1.093 121.595 120.500 0.003 0.000 2.621 105 R HA 0.429 4.769 4.340 -0.001 0.000 0.284 105 R C -1.516 174.778 176.300 -0.011 0.000 0.998 105 R CA -0.703 55.395 56.100 -0.004 0.000 0.895 105 R CB 1.960 32.259 30.300 -0.003 0.000 1.195 105 R HN 0.666 nan 8.270 nan 0.000 0.450 106 L N 3.280 124.493 121.223 -0.016 0.000 2.369 106 L HA 0.092 4.432 4.340 -0.001 0.000 0.279 106 L C 1.434 178.295 176.870 -0.015 0.000 1.108 106 L CA 0.166 54.995 54.840 -0.019 0.000 0.852 106 L CB 0.675 42.720 42.059 -0.024 0.000 1.169 106 L HN 0.614 nan 8.230 nan 0.000 0.452 107 E N 2.985 123.176 120.200 -0.015 0.000 2.170 107 E HA -0.000 4.349 4.350 -0.001 0.000 0.191 107 E C 0.488 177.080 176.600 -0.013 0.000 0.981 107 E CA 0.539 56.931 56.400 -0.013 0.000 0.830 107 E CB 0.483 30.175 29.700 -0.014 0.000 0.775 107 E HN 0.454 nan 8.360 nan 0.000 0.470 108 R N -0.056 120.436 120.500 -0.015 0.000 2.536 108 R HA 0.230 4.569 4.340 -0.001 0.000 0.269 108 R C -1.371 174.919 176.300 -0.016 0.000 1.113 108 R CA -0.423 55.668 56.100 -0.014 0.000 0.948 108 R CB 1.324 31.617 30.300 -0.013 0.000 1.237 108 R HN -0.196 nan 8.270 nan 0.000 0.441 109 R N 2.547 123.038 120.500 -0.016 0.000 2.278 109 R HA 0.339 4.679 4.340 -0.001 0.000 0.322 109 R C -0.045 176.247 176.300 -0.014 0.000 1.058 109 R CA -0.470 55.620 56.100 -0.017 0.000 0.991 109 R CB 1.832 32.121 30.300 -0.018 0.000 1.140 109 R HN 0.758 nan 8.270 nan 0.000 0.518 110 G N 0.748 109.540 108.800 -0.013 0.000 2.535 110 G HA2 0.085 4.044 3.960 -0.001 0.000 0.303 110 G HA3 0.085 4.044 3.960 -0.001 0.000 0.303 110 G C 0.542 175.436 174.900 -0.010 0.000 1.237 110 G CA -0.535 44.559 45.100 -0.011 0.000 0.986 110 G HN 0.536 nan 8.290 nan 0.000 0.494 111 R N -0.769 119.726 120.500 -0.008 0.000 2.080 111 R HA -0.069 4.271 4.340 -0.001 0.000 0.236 111 R C 1.432 177.728 176.300 -0.008 0.000 1.137 111 R CA 1.913 58.008 56.100 -0.007 0.000 0.943 111 R CB -0.020 30.277 30.300 -0.006 0.000 0.846 111 R HN 0.570 nan 8.270 nan 0.000 0.431 112 N N -1.236 117.459 118.700 -0.008 0.000 2.166 112 N HA 0.100 4.840 4.740 -0.001 0.000 0.213 112 N C -0.978 174.526 175.510 -0.010 0.000 1.222 112 N CA 0.134 53.179 53.050 -0.009 0.000 0.900 112 N CB 1.915 40.398 38.487 -0.008 0.000 1.055 112 N HN -0.064 nan 8.380 nan 0.000 0.515 113 V N 1.334 121.242 119.914 -0.011 0.000 2.604 113 V HA 0.431 4.550 4.120 -0.001 0.000 0.305 113 V C -0.294 175.792 176.094 -0.014 0.000 1.043 113 V CA -0.755 61.538 62.300 -0.012 0.000 0.888 113 V CB 2.262 34.078 31.823 -0.012 0.000 0.995 113 V HN 0.041 nan 8.190 nan 0.000 0.429 114 C N 3.666 122.957 119.300 -0.015 0.000 2.408 114 C HA 0.525 4.985 4.460 -0.001 0.000 0.321 114 C C -0.068 174.911 174.990 -0.017 0.000 1.245 114 C CA -0.954 58.054 59.018 -0.017 0.000 1.523 114 C CB 1.005 28.733 27.740 -0.020 0.000 2.178 114 C HN 0.852 nan 8.230 nan 0.000 0.488 115 N N 2.026 120.716 118.700 -0.017 0.000 2.424 115 N HA 0.554 5.294 4.740 -0.001 0.000 0.271 115 N C -1.023 174.476 175.510 -0.018 0.000 0.985 115 N CA -0.141 52.898 53.050 -0.018 0.000 0.921 115 N CB 1.950 40.427 38.487 -0.017 0.000 1.149 115 N HN 0.418 nan 8.380 nan 0.000 0.492 116 V N 1.323 121.226 119.914 -0.019 0.000 2.680 116 V HA 0.513 4.633 4.120 -0.001 0.000 0.309 116 V C 0.291 176.374 176.094 -0.018 0.000 1.052 116 V CA -1.017 61.272 62.300 -0.017 0.000 0.908 116 V CB 1.902 33.715 31.823 -0.016 0.000 1.001 116 V HN 0.431 nan 8.190 nan 0.000 0.431 117 V N 0.575 120.480 119.914 -0.015 0.000 2.628 117 V HA 1.070 5.190 4.120 -0.001 0.000 0.306 117 V C 0.173 176.261 176.094 -0.009 0.000 1.045 117 V CA -0.214 62.075 62.300 -0.017 0.000 0.905 117 V CB 1.464 33.277 31.823 -0.017 0.000 0.997 117 V HN 1.095 nan 8.190 nan 0.000 0.436 118 G N 2.633 111.425 108.800 -0.013 0.000 2.524 118 G HA2 0.745 4.705 3.960 -0.001 0.000 0.310 118 G HA3 0.745 4.705 3.960 -0.001 0.000 0.310 118 G C -1.288 173.610 174.900 -0.004 0.000 1.279 118 G CA -0.682 44.417 45.100 -0.001 0.000 0.974 118 G HN 0.847 nan 8.290 nan 0.000 0.484 119 E N -0.089 120.120 120.200 0.015 0.000 2.293 119 E HA 0.485 4.835 4.350 -0.001 0.000 0.270 119 E C -1.604 175.021 176.600 0.041 0.000 0.879 119 E CA -0.800 55.611 56.400 0.018 0.000 0.756 119 E CB 3.046 32.757 29.700 0.019 0.000 1.208 119 E HN 0.244 nan 8.360 nan 0.000 0.428 120 L N 1.680 122.928 121.223 0.041 0.000 2.356 120 L HA 0.471 4.810 4.340 -0.001 0.000 0.277 120 L C -1.128 175.781 176.870 0.065 0.000 0.996 120 L CA -0.177 54.702 54.840 0.065 0.000 0.822 120 L CB 1.880 43.971 42.059 0.054 0.000 1.256 120 L HN 0.440 nan 8.230 nan 0.000 0.413 121 S N 3.505 119.249 115.700 0.074 0.000 2.568 121 S HA 0.746 5.216 4.470 -0.001 0.000 0.302 121 S C -1.161 173.481 174.600 0.069 0.000 1.082 121 S CA -0.590 57.648 58.200 0.063 0.000 1.009 121 S CB 1.993 65.224 63.200 0.052 0.000 1.069 121 S HN 0.606 nan 8.310 nan 0.000 0.500 122 Q N 0.861 120.695 119.800 0.057 0.000 2.284 122 Q HA 0.286 4.626 4.340 -0.001 0.000 0.269 122 Q C -1.601 174.424 176.000 0.040 0.000 1.026 122 Q CA -0.439 55.395 55.803 0.053 0.000 0.831 122 Q CB 1.003 29.776 28.738 0.057 0.000 1.322 122 Q HN 0.648 nan 8.270 nan 0.000 0.419 123 D N 2.911 123.331 120.400 0.035 0.000 2.751 123 D HA -0.217 4.423 4.640 -0.001 0.000 0.233 123 D C 0.624 176.939 176.300 0.025 0.000 1.149 123 D CA 1.916 55.932 54.000 0.027 0.000 0.682 123 D CB -1.322 39.492 40.800 0.024 0.000 1.068 123 D HN 1.100 nan 8.370 nan 0.000 0.429 124 G N -0.877 107.939 108.800 0.027 0.000 2.162 124 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.260 124 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.260 124 G C 0.197 175.112 174.900 0.025 0.000 0.976 124 G CA 0.746 45.860 45.100 0.024 0.000 0.655 124 G HN 0.514 nan 8.290 nan 0.000 0.533 125 K N -0.364 120.053 120.400 0.028 0.000 2.316 125 K HA 0.627 4.947 4.320 -0.001 0.000 0.251 125 K C 0.141 176.762 176.600 0.035 0.000 0.934 125 K CA -1.045 55.259 56.287 0.029 0.000 0.802 125 K CB 2.169 34.686 32.500 0.028 0.000 1.171 125 K HN 0.079 nan 8.250 nan 0.000 0.426 126 L N 3.177 124.419 121.223 0.032 0.000 2.477 126 L HA -0.022 4.318 4.340 -0.001 0.000 0.272 126 L C 1.404 178.300 176.870 0.044 0.000 1.157 126 L CA -0.134 54.727 54.840 0.035 0.000 0.889 126 L CB 0.723 42.798 42.059 0.026 0.000 1.158 126 L HN 0.630 nan 8.230 nan 0.000 0.473 127 V N 0.929 120.877 119.914 0.056 0.000 2.949 127 V HA 0.487 4.607 4.120 -0.001 0.000 0.245 127 V C 0.629 176.784 176.094 0.100 0.000 1.086 127 V CA 0.702 63.047 62.300 0.075 0.000 1.097 127 V CB 0.157 32.027 31.823 0.078 0.000 0.762 127 V HN 0.718 nan 8.190 nan 0.000 0.470 128 A N 0.407 123.273 122.820 0.076 0.000 2.604 128 A HA 0.771 5.091 4.320 -0.001 0.000 0.295 128 A C -0.276 177.302 177.584 -0.010 0.000 1.067 128 A CA 0.177 52.247 52.037 0.054 0.000 0.683 128 A CB 1.409 20.492 19.000 0.140 0.000 1.281 128 A HN 0.703 nan 8.150 nan 0.000 0.407 129 T N -1.252 113.256 114.554 -0.076 0.000 2.907 129 T HA 0.956 5.306 4.350 -0.001 0.000 0.290 129 T C -0.217 174.410 174.700 -0.122 0.000 1.066 129 T CA -0.170 61.884 62.100 -0.076 0.000 1.012 129 T CB 1.828 70.659 68.868 -0.061 0.000 1.184 129 T HN 2.323 nan 8.240 nan 0.000 0.522 130 A N 0.547 123.314 122.820 -0.087 0.000 2.539 130 A HA 0.791 5.111 4.320 -0.001 0.000 0.296 130 A C -0.533 177.012 177.584 -0.065 0.000 1.073 130 A CA -0.900 51.081 52.037 -0.092 0.000 0.700 130 A CB 1.722 20.674 19.000 -0.079 0.000 1.296 130 A HN 0.870 nan 8.150 nan 0.000 0.405 131 T N 1.242 115.757 114.554 -0.065 0.000 2.841 131 T HA 0.675 5.025 4.350 -0.001 0.000 0.285 131 T C -0.325 174.349 174.700 -0.043 0.000 0.991 131 T CA 0.151 62.222 62.100 -0.048 0.000 0.966 131 T CB 1.376 70.215 68.868 -0.047 0.000 0.962 131 T HN 1.370 nan 8.240 nan 0.000 0.438 132 A N 2.811 125.611 122.820 -0.033 0.000 2.318 132 A HA 0.746 5.066 4.320 -0.001 0.000 0.324 132 A C 0.071 177.641 177.584 -0.024 0.000 1.170 132 A CA -0.707 51.313 52.037 -0.028 0.000 0.810 132 A CB 0.813 19.799 19.000 -0.023 0.000 1.198 132 A HN 0.667 nan 8.150 nan 0.000 0.484 133 T N 2.028 116.569 114.554 -0.022 0.000 2.756 133 T HA 0.507 4.857 4.350 -0.001 0.000 0.290 133 T C -0.310 174.380 174.700 -0.017 0.000 0.985 133 T CA -0.170 61.918 62.100 -0.019 0.000 0.955 133 T CB 0.159 69.016 68.868 -0.019 0.000 0.930 133 T HN 0.726 nan 8.240 nan 0.000 0.451 136 V N 0.000 119.907 119.914 -0.011 0.000 2.409 136 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 136 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 136 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556