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 2hu9_1_B DATA FIRST_RESID 2 DATA SEQUENCE MRCPECSTEG WRVLPLTVGA HVKEGLWSKI KGDFYFCSLE SCEVVYFNEQ DATA SEQUENCE TVFRKGELKT RVGVKEREEP KPVCYCNRVT EKMLLEAAEK FGKEKAVEIT DATA SEQUENCE GAGKGKWCVV TNPSGRCCHW HLERLGFPV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.301 176.300 0.001 0.000 1.140 2 M CA 0.000 55.151 55.300 -0.248 0.000 0.988 2 M CB 0.000 32.089 32.600 -0.852 0.000 1.302 3 R N 2.377 122.877 120.500 -0.000 0.000 2.589 3 R HA 0.719 5.059 4.340 0.000 0.000 0.293 3 R C -0.548 175.480 176.300 -0.454 0.000 0.963 3 R CA -0.934 55.116 56.100 -0.083 0.000 0.905 3 R CB 1.648 31.889 30.300 -0.098 0.000 1.144 3 R HN 0.787 nan 8.270 nan 0.000 0.459 4 C N 4.581 123.447 119.300 -0.723 0.000 2.590 4 C HA 0.083 4.544 4.460 0.000 0.000 0.411 4 C C -0.573 173.999 174.990 -0.697 0.000 1.420 4 C CA -1.416 56.830 59.018 -1.287 0.000 1.643 4 C CB 0.018 27.334 27.740 -0.708 0.000 2.528 4 C HN 0.720 nan 8.230 nan 0.000 0.606 5 P HA -0.109 nan 4.420 nan 0.000 0.222 5 P C 1.020 178.183 177.300 -0.229 0.000 1.147 5 P CA 1.436 64.346 63.100 -0.317 0.000 0.790 5 P CB 0.272 31.837 31.700 -0.226 0.000 0.780 6 E N 0.009 120.061 120.200 -0.247 0.000 2.127 6 E HA -0.059 4.291 4.350 0.000 0.000 0.191 6 E C 1.782 178.293 176.600 -0.148 0.000 0.964 6 E CA 1.136 57.438 56.400 -0.164 0.000 0.832 6 E CB -0.637 28.978 29.700 -0.141 0.000 0.790 6 E HN 0.315 nan 8.360 nan 0.000 0.465 7 C N -2.212 116.981 119.300 -0.180 0.000 3.392 7 C HA 0.550 5.010 4.460 0.000 0.000 0.301 7 C C 1.174 176.081 174.990 -0.138 0.000 1.354 7 C CA 0.201 59.135 59.018 -0.140 0.000 1.732 7 C CB -0.029 27.630 27.740 -0.136 0.000 2.269 7 C HN 0.211 nan 8.230 nan 0.000 0.673 8 S N 0.336 115.927 115.700 -0.181 0.000 2.929 8 S HA -0.181 4.289 4.470 0.000 0.000 0.271 8 S C 0.365 174.890 174.600 -0.124 0.000 1.295 8 S CA 1.406 59.513 58.200 -0.154 0.000 1.277 8 S CB -2.184 60.954 63.200 -0.103 0.000 1.557 8 S HN 0.869 nan 8.310 nan 0.000 0.666 9 T N 2.619 117.096 114.554 -0.130 0.000 2.934 9 T HA 0.146 4.496 4.350 0.000 0.000 0.306 9 T C 0.262 174.938 174.700 -0.041 0.000 1.042 9 T CA 0.299 62.347 62.100 -0.086 0.000 1.145 9 T CB 0.391 69.184 68.868 -0.126 0.000 0.982 9 T HN 0.352 nan 8.240 nan 0.000 0.544 10 E N 1.567 121.782 120.200 0.025 0.000 2.366 10 E HA 0.360 4.710 4.350 0.000 0.000 0.266 10 E C 0.600 177.294 176.600 0.157 0.000 1.015 10 E CA 0.156 56.618 56.400 0.103 0.000 0.906 10 E CB 0.335 30.116 29.700 0.135 0.000 0.979 10 E HN 0.715 nan 8.360 nan 0.000 0.443 11 G N 3.344 112.307 108.800 0.272 0.000 2.476 11 G HA2 0.295 4.256 3.960 0.000 0.000 0.286 11 G HA3 0.295 4.256 3.960 0.000 0.000 0.286 11 G C -1.132 174.046 174.900 0.463 0.000 1.177 11 G CA -0.662 44.620 45.100 0.303 0.000 0.870 11 G HN 0.393 nan 8.290 nan 0.000 0.528 12 W N 0.897 122.355 121.300 0.263 0.000 2.349 12 W HA 0.456 5.116 4.660 0.000 0.000 0.309 12 W C 0.692 177.297 176.519 0.143 0.000 1.083 12 W CA -1.714 55.745 57.345 0.190 0.000 1.224 12 W CB 0.415 29.933 29.460 0.096 0.000 1.256 12 W HN 0.403 nan 8.180 nan 0.000 0.461 13 R N 2.698 123.365 120.500 0.277 0.000 2.522 13 R HA 0.273 4.613 4.340 0.000 0.000 0.284 13 R C -0.483 175.766 176.300 -0.085 0.000 1.032 13 R CA 0.233 56.231 56.100 -0.169 0.000 1.049 13 R CB 0.455 30.679 30.300 -0.127 0.000 0.956 13 R HN 0.387 nan 8.270 nan 0.000 0.422 14 V N 2.754 122.563 119.914 -0.174 0.000 2.789 14 V HA 0.440 4.560 4.120 0.000 0.000 0.311 14 V C -0.060 175.961 176.094 -0.122 0.000 1.073 14 V CA -1.224 61.021 62.300 -0.091 0.000 0.921 14 V CB 1.742 33.543 31.823 -0.036 0.000 1.009 14 V HN 0.627 nan 8.190 nan 0.000 0.426 15 L N 4.032 125.199 121.223 -0.094 0.000 2.467 15 L HA 0.300 4.640 4.340 0.000 0.000 0.270 15 L C -1.215 175.600 176.870 -0.091 0.000 1.205 15 L CA -1.263 53.529 54.840 -0.081 0.000 0.828 15 L CB 0.680 42.697 42.059 -0.070 0.000 1.101 15 L HN 0.440 nan 8.230 nan 0.000 0.479 16 P HA -0.219 nan 4.420 nan 0.000 0.216 16 P C 1.566 178.772 177.300 -0.157 0.000 1.150 16 P CA 0.921 63.973 63.100 -0.080 0.000 0.843 16 P CB 0.140 31.813 31.700 -0.045 0.000 0.787 17 L N -0.578 120.566 121.223 -0.132 0.000 1.990 17 L HA -0.202 4.138 4.340 0.000 0.000 0.213 17 L C 2.026 178.820 176.870 -0.127 0.000 1.072 17 L CA 2.400 57.157 54.840 -0.137 0.000 0.755 17 L CB -1.694 40.309 42.059 -0.093 0.000 0.889 17 L HN -0.037 nan 8.230 nan 0.000 0.432 18 T N -1.044 113.450 114.554 -0.101 0.000 2.674 18 T HA -0.163 4.187 4.350 0.000 0.000 0.265 18 T C 1.953 176.603 174.700 -0.083 0.000 1.039 18 T CA 1.727 63.802 62.100 -0.042 0.000 1.150 18 T CB -0.510 68.333 68.868 -0.041 0.000 0.864 18 T HN 0.227 nan 8.240 nan 0.000 0.427 19 V N 1.557 121.277 119.914 -0.323 0.000 2.332 19 V HA -0.132 3.988 4.120 0.000 0.000 0.248 19 V C 2.902 178.825 176.094 -0.286 0.000 1.055 19 V CA 2.010 63.950 62.300 -0.600 0.000 1.038 19 V CB -1.424 29.877 31.823 -0.870 0.000 0.651 19 V HN 0.619 nan 8.190 nan 0.000 0.450 20 G N -0.459 108.199 108.800 -0.236 0.000 2.432 20 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 20 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 20 G C 1.610 176.518 174.900 0.013 0.000 1.135 20 G CA 0.913 45.918 45.100 -0.158 0.000 0.767 20 G HN 0.640 nan 8.290 nan 0.000 0.550 21 A N -0.648 122.101 122.820 -0.118 0.000 2.167 21 A HA 0.114 4.434 4.320 0.000 0.000 0.214 21 A C 1.889 179.170 177.584 -0.506 0.000 1.151 21 A CA 1.133 53.015 52.037 -0.258 0.000 0.735 21 A CB -0.266 18.514 19.000 -0.367 0.000 0.802 21 A HN 0.486 nan 8.150 nan 0.000 0.467 22 H N -1.570 117.528 119.070 0.048 0.000 3.017 22 H HA 0.175 4.731 4.556 0.000 0.000 0.255 22 H C 0.672 176.022 175.328 0.036 0.000 0.990 22 H CA 0.709 56.797 56.048 0.067 0.000 1.205 22 H CB 0.103 29.944 29.762 0.131 0.000 1.460 22 H HN 0.379 nan 8.280 nan 0.000 0.478 23 V N 0.468 120.412 119.914 0.050 0.000 2.785 23 V HA 0.285 4.405 4.120 0.000 0.000 0.300 23 V C 0.384 176.403 176.094 -0.124 0.000 1.062 23 V CA -1.103 61.122 62.300 -0.126 0.000 1.029 23 V CB 1.592 33.119 31.823 -0.493 0.000 1.024 23 V HN -0.013 nan 8.190 nan 0.000 0.477 24 K N 2.088 122.390 120.400 -0.162 0.000 2.485 24 K HA 0.058 4.378 4.320 0.000 0.000 0.277 24 K C 0.905 177.285 176.600 -0.367 0.000 0.990 24 K CA 0.394 56.561 56.287 -0.200 0.000 0.994 24 K CB 0.624 33.043 32.500 -0.135 0.000 0.906 24 K HN 0.804 nan 8.250 nan 0.000 0.488 25 E N 1.132 120.989 120.200 -0.570 0.000 2.204 25 E HA -0.130 4.220 4.350 0.000 0.000 0.195 25 E C 1.918 178.089 176.600 -0.715 0.000 0.990 25 E CA 1.189 56.888 56.400 -1.168 0.000 0.821 25 E CB -0.104 28.821 29.700 -1.292 0.000 0.750 25 E HN 0.874 nan 8.360 nan 0.000 0.477 26 G N 0.552 109.136 108.800 -0.359 0.000 2.499 26 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 26 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 26 G C 1.200 176.069 174.900 -0.053 0.000 1.109 26 G CA 0.632 45.635 45.100 -0.162 0.000 0.749 26 G HN 0.226 nan 8.290 nan 0.000 0.568 27 L N -1.162 120.029 121.223 -0.053 0.000 2.667 27 L HA 0.270 4.610 4.340 0.000 0.000 0.232 27 L C 2.000 179.011 176.870 0.236 0.000 1.138 27 L CA -0.747 54.161 54.840 0.113 0.000 0.921 27 L CB 0.042 42.169 42.059 0.114 0.000 1.180 27 L HN 0.088 nan 8.230 nan 0.000 0.487 28 W N 1.168 122.466 121.300 -0.004 0.000 2.325 28 W HA -0.211 4.449 4.660 0.000 0.000 0.299 28 W C 2.850 179.405 176.519 0.060 0.000 1.215 28 W CA 1.436 58.779 57.345 -0.004 0.000 1.244 28 W CB -1.042 28.405 29.460 -0.022 0.000 1.140 28 W HN 0.347 nan 8.180 nan 0.000 0.523 29 S N -0.206 115.678 115.700 0.307 0.000 2.442 29 S HA -0.152 4.318 4.470 0.000 0.000 0.236 29 S C 1.482 176.212 174.600 0.215 0.000 1.007 29 S CA 1.138 59.466 58.200 0.213 0.000 0.965 29 S CB -0.451 62.845 63.200 0.160 0.000 0.773 29 S HN 0.318 nan 8.310 nan 0.000 0.504 30 K N 0.629 121.203 120.400 0.290 0.000 2.459 30 K HA 0.295 4.615 4.320 0.000 0.000 0.193 30 K C -0.135 176.725 176.600 0.433 0.000 1.030 30 K CA 0.189 56.675 56.287 0.331 0.000 1.026 30 K CB -0.069 32.663 32.500 0.388 0.000 0.809 30 K HN 0.471 nan 8.250 nan 0.000 0.504 31 I N 1.754 122.556 120.570 0.386 0.000 2.294 31 I HA 0.061 4.231 4.170 0.000 0.000 0.295 31 I C 0.676 176.958 176.117 0.276 0.000 1.098 31 I CA 0.084 61.633 61.300 0.414 0.000 1.277 31 I CB 0.671 38.772 38.000 0.168 0.000 1.434 31 I HN -0.067 nan 8.210 nan 0.000 0.498 32 K N 4.241 124.806 120.400 0.275 0.000 2.506 32 K HA 0.434 4.754 4.320 0.000 0.000 0.204 32 K C 0.176 176.808 176.600 0.054 0.000 1.045 32 K CA -0.267 56.090 56.287 0.116 0.000 1.074 32 K CB 0.787 33.333 32.500 0.078 0.000 0.842 32 K HN 0.847 nan 8.250 nan 0.000 0.514 33 G N -0.344 108.503 108.800 0.078 0.000 2.325 33 G HA2 0.014 3.974 3.960 0.000 0.000 0.295 33 G HA3 0.014 3.974 3.960 0.000 0.000 0.295 33 G C -1.830 173.078 174.900 0.014 0.000 1.274 33 G CA -0.955 44.144 45.100 -0.002 0.000 0.857 33 G HN 0.026 nan 8.290 nan 0.000 0.499 34 D N -0.117 120.240 120.400 -0.073 0.000 2.400 34 D HA 0.536 5.176 4.640 0.000 0.000 0.238 34 D C -0.288 175.878 176.300 -0.223 0.000 1.157 34 D CA 0.746 54.680 54.000 -0.110 0.000 0.889 34 D CB 0.797 41.462 40.800 -0.225 0.000 1.199 34 D HN 0.161 nan 8.370 nan 0.000 0.436 35 F N -0.387 119.353 119.950 -0.350 0.000 2.712 35 F HA 0.470 4.997 4.527 0.000 0.000 0.367 35 F C -0.368 175.001 175.800 -0.718 0.000 1.132 35 F CA -0.907 56.889 58.000 -0.339 0.000 1.066 35 F CB 1.147 40.050 39.000 -0.163 0.000 1.416 35 F HN 0.146 nan 8.300 nan 0.000 0.515 36 Y N 0.200 120.402 120.300 -0.163 0.000 2.425 36 Y HA 0.363 4.913 4.550 0.000 0.000 0.344 36 Y C -0.869 174.931 175.900 -0.166 0.000 0.969 36 Y CA -1.066 56.839 58.100 -0.325 0.000 1.052 36 Y CB 1.642 39.610 38.460 -0.820 0.000 1.215 36 Y HN 0.326 nan 8.280 nan 0.000 0.451 37 F N 3.643 123.631 119.950 0.063 0.000 2.410 37 F HA 0.469 4.996 4.527 0.000 0.000 0.348 37 F C -0.199 175.518 175.800 -0.138 0.000 1.106 37 F CA -1.151 56.871 58.000 0.037 0.000 1.163 37 F CB 0.466 39.480 39.000 0.022 0.000 1.129 37 F HN 0.607 nan 8.300 nan 0.000 0.516 38 C N 6.579 125.511 119.300 -0.614 0.000 2.303 38 C HA 0.397 4.857 4.460 0.000 0.000 0.341 38 C C 1.271 175.502 174.990 -1.266 0.000 1.244 38 C CA 0.200 58.836 59.018 -0.637 0.000 1.765 38 C CB -0.996 26.591 27.740 -0.255 0.000 2.379 38 C HN 0.974 nan 8.230 nan 0.000 0.530 39 S N 4.912 119.947 115.700 -1.108 0.000 2.575 39 S HA 0.101 4.571 4.470 0.000 0.000 0.215 39 S C 0.184 174.537 174.600 -0.412 0.000 0.966 39 S CA -0.245 57.387 58.200 -0.945 0.000 0.911 39 S CB -0.245 62.196 63.200 -1.265 0.000 0.780 39 S HN 0.761 nan 8.310 nan 0.000 0.514 40 L N 2.722 123.738 121.223 -0.344 0.000 2.418 40 L HA 0.392 4.732 4.340 0.000 0.000 0.274 40 L C 1.026 177.818 176.870 -0.130 0.000 1.135 40 L CA 0.207 54.942 54.840 -0.175 0.000 0.870 40 L CB 0.482 42.450 42.059 -0.153 0.000 1.154 40 L HN 0.024 nan 8.230 nan 0.000 0.462 41 E N 1.385 121.550 120.200 -0.057 0.000 2.086 41 E HA -0.234 4.116 4.350 0.000 0.000 0.200 41 E C 1.857 178.435 176.600 -0.035 0.000 1.012 41 E CA 2.074 58.458 56.400 -0.027 0.000 0.812 41 E CB -0.116 29.588 29.700 0.007 0.000 0.743 41 E HN 0.856 nan 8.360 nan 0.000 0.453 42 S N -1.258 114.418 115.700 -0.040 0.000 2.558 42 S HA 0.050 4.520 4.470 0.000 0.000 0.217 42 S C 0.915 175.482 174.600 -0.054 0.000 0.975 42 S CA -0.294 57.884 58.200 -0.036 0.000 0.912 42 S CB -0.261 62.922 63.200 -0.028 0.000 0.776 42 S HN 0.274 nan 8.310 nan 0.000 0.526 43 C N 2.884 122.134 119.300 -0.083 0.000 2.369 43 C HA 0.419 4.879 4.460 0.000 0.000 0.358 43 C C 1.730 176.665 174.990 -0.091 0.000 1.274 43 C CA -0.532 58.427 59.018 -0.097 0.000 1.935 43 C CB 0.273 27.931 27.740 -0.137 0.000 2.431 43 C HN 0.481 nan 8.230 nan 0.000 0.545 44 E N 2.544 122.705 120.200 -0.065 0.000 2.268 44 E HA -0.045 4.305 4.350 0.000 0.000 0.195 44 E C 0.794 177.368 176.600 -0.045 0.000 0.995 44 E CA 0.734 57.109 56.400 -0.043 0.000 0.836 44 E CB 0.040 29.727 29.700 -0.021 0.000 0.763 44 E HN 0.621 nan 8.360 nan 0.000 0.491 45 V N 1.452 121.328 119.914 -0.064 0.000 2.637 45 V HA -0.035 4.085 4.120 0.000 0.000 0.296 45 V C 1.410 177.445 176.094 -0.098 0.000 1.046 45 V CA 0.062 62.344 62.300 -0.029 0.000 1.066 45 V CB 1.653 33.459 31.823 -0.028 0.000 0.968 45 V HN -0.100 nan 8.190 nan 0.000 0.483 46 V N 4.241 124.108 119.914 -0.077 0.000 2.743 46 V HA 0.211 4.331 4.120 0.000 0.000 0.237 46 V C -0.059 175.880 176.094 -0.258 0.000 1.113 46 V CA 0.510 62.622 62.300 -0.313 0.000 1.141 46 V CB 0.021 31.599 31.823 -0.408 0.000 0.873 46 V HN 0.744 nan 8.190 nan 0.000 0.486 47 Y N 0.433 120.905 120.300 0.288 0.000 2.462 47 Y HA 0.660 5.211 4.550 0.000 0.000 0.346 47 Y C -0.589 175.612 175.900 0.501 0.000 0.976 47 Y CA -1.281 57.032 58.100 0.355 0.000 1.044 47 Y CB 2.154 40.812 38.460 0.331 0.000 1.230 47 Y HN 0.261 nan 8.280 nan 0.000 0.455 48 F N 0.803 121.118 119.950 0.609 0.000 2.654 48 F HA 0.760 5.287 4.527 0.000 0.000 0.308 48 F C -1.404 174.586 175.800 0.317 0.000 1.108 48 F CA -0.906 57.322 58.000 0.381 0.000 0.957 48 F CB 1.410 40.510 39.000 0.167 0.000 1.309 48 F HN 0.501 nan 8.300 nan 0.000 0.446 49 N N -0.756 118.031 118.700 0.145 0.000 3.522 49 N HA 0.272 5.012 4.740 0.000 0.000 0.328 49 N C -0.057 175.477 175.510 0.040 0.000 1.623 49 N CA -0.653 52.399 53.050 0.002 0.000 0.812 49 N CB 0.235 38.477 38.487 -0.407 0.000 2.008 49 N HN 0.507 nan 8.380 nan 0.000 0.601 50 E N -0.635 119.551 120.200 -0.024 0.000 2.268 50 E HA -0.070 4.280 4.350 0.000 0.000 0.195 50 E C 0.621 177.200 176.600 -0.035 0.000 0.995 50 E CA 1.298 57.690 56.400 -0.013 0.000 0.836 50 E CB -0.038 29.651 29.700 -0.019 0.000 0.763 50 E HN 0.522 nan 8.360 nan 0.000 0.491 51 Q N -0.895 118.857 119.800 -0.081 0.000 2.396 51 Q HA 0.146 4.486 4.340 0.000 0.000 0.220 51 Q C 0.014 175.979 176.000 -0.058 0.000 0.900 51 Q CA 0.597 56.360 55.803 -0.066 0.000 0.925 51 Q CB 1.183 29.875 28.738 -0.075 0.000 1.065 51 Q HN -0.059 nan 8.270 nan 0.000 0.535 52 T N -0.440 114.069 114.554 -0.076 0.000 2.956 52 T HA 0.609 4.959 4.350 0.000 0.000 0.312 52 T C -1.401 173.281 174.700 -0.029 0.000 1.151 52 T CA -0.613 61.433 62.100 -0.089 0.000 1.024 52 T CB 2.175 70.978 68.868 -0.108 0.000 1.140 52 T HN -0.259 nan 8.240 nan 0.000 0.473 53 V N 3.206 123.058 119.914 -0.102 0.000 2.443 53 V HA 0.555 4.675 4.120 0.000 0.000 0.293 53 V C -1.285 174.769 176.094 -0.065 0.000 1.021 53 V CA -0.834 61.479 62.300 0.021 0.000 0.848 53 V CB 0.989 32.850 31.823 0.064 0.000 0.998 53 V HN 0.787 nan 8.190 nan 0.000 0.424 54 F N 4.010 124.127 119.950 0.278 0.000 2.388 54 F HA 0.631 5.158 4.527 0.000 0.000 0.358 54 F C 0.808 176.676 175.800 0.113 0.000 1.122 54 F CA -0.605 57.507 58.000 0.188 0.000 1.056 54 F CB 1.174 40.305 39.000 0.218 0.000 1.155 54 F HN 0.339 nan 8.300 nan 0.000 0.461 55 R N 2.043 122.697 120.500 0.256 0.000 2.541 55 R HA 0.334 4.674 4.340 0.000 0.000 0.254 55 R C 1.316 177.674 176.300 0.096 0.000 1.130 55 R CA -0.850 55.325 56.100 0.125 0.000 1.152 55 R CB 0.929 31.279 30.300 0.083 0.000 1.222 55 R HN 0.573 nan 8.270 nan 0.000 0.579 56 K N 0.349 120.773 120.400 0.040 0.000 2.074 56 K HA -0.168 4.152 4.320 0.000 0.000 0.209 56 K C 1.915 178.541 176.600 0.044 0.000 1.048 56 K CA 1.843 58.146 56.287 0.027 0.000 0.926 56 K CB -0.366 32.144 32.500 0.017 0.000 0.713 56 K HN 0.786 nan 8.250 nan 0.000 0.444 57 G N 0.974 109.804 108.800 0.051 0.000 2.498 57 G HA2 -0.229 3.732 3.960 0.000 0.000 0.219 57 G HA3 -0.229 3.732 3.960 0.000 0.000 0.219 57 G C 0.995 175.928 174.900 0.056 0.000 1.119 57 G CA 0.615 45.745 45.100 0.049 0.000 0.766 57 G HN 0.268 nan 8.290 nan 0.000 0.552 58 E N -0.920 119.331 120.200 0.085 0.000 2.479 58 E HA 0.237 4.587 4.350 0.000 0.000 0.193 58 E C 0.112 176.712 176.600 -0.000 0.000 1.049 58 E CA -0.275 56.172 56.400 0.079 0.000 0.870 58 E CB 0.293 30.124 29.700 0.217 0.000 0.944 58 E HN 0.228 nan 8.360 nan 0.000 0.492 59 L N 0.939 122.175 121.223 0.023 0.000 2.343 59 L HA 0.219 4.560 4.340 0.000 0.000 0.275 59 L C 1.261 178.150 176.870 0.031 0.000 1.056 59 L CA -0.006 54.850 54.840 0.026 0.000 0.804 59 L CB 1.302 43.396 42.059 0.058 0.000 1.203 59 L HN -0.067 nan 8.230 nan 0.000 0.440 60 K N -0.556 119.865 120.400 0.034 0.000 2.305 60 K HA 0.116 4.436 4.320 0.000 0.000 0.199 60 K C 0.173 176.823 176.600 0.083 0.000 1.047 60 K CA 0.385 56.692 56.287 0.032 0.000 0.976 60 K CB -0.200 32.299 32.500 -0.002 0.000 0.765 60 K HN 0.488 nan 8.250 nan 0.000 0.474 61 T N 2.212 116.853 114.554 0.146 0.000 2.856 61 T HA 0.222 4.572 4.350 0.000 0.000 0.292 61 T C -0.351 174.451 174.700 0.170 0.000 0.980 61 T CA -0.614 61.613 62.100 0.213 0.000 1.091 61 T CB 1.257 70.353 68.868 0.380 0.000 0.936 61 T HN 0.130 nan 8.240 nan 0.000 0.503 62 R N 1.848 122.459 120.500 0.185 0.000 2.347 62 R HA 0.350 4.690 4.340 0.000 0.000 0.304 62 R C -0.664 175.781 176.300 0.241 0.000 1.072 62 R CA -0.391 55.806 56.100 0.163 0.000 0.980 62 R CB 0.539 30.912 30.300 0.123 0.000 0.986 62 R HN 0.351 nan 8.270 nan 0.000 0.448 63 V N 3.881 123.911 119.914 0.194 0.000 2.348 63 V HA 0.108 4.229 4.120 0.000 0.000 0.270 63 V C 1.493 177.736 176.094 0.250 0.000 1.037 63 V CA -0.021 62.432 62.300 0.255 0.000 0.872 63 V CB 1.097 33.031 31.823 0.185 0.000 1.002 63 V HN 1.102 nan 8.190 nan 0.000 0.464 64 G N 3.987 112.986 108.800 0.332 0.000 2.440 64 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 64 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 64 G C 1.502 176.533 174.900 0.217 0.000 1.154 64 G CA 1.432 46.697 45.100 0.275 0.000 0.767 64 G HN 0.836 nan 8.290 nan 0.000 0.552 65 V N -1.451 118.535 119.914 0.120 0.000 2.594 65 V HA 0.028 4.148 4.120 0.000 0.000 0.253 65 V C 2.103 178.223 176.094 0.044 0.000 1.069 65 V CA 2.201 64.490 62.300 -0.019 0.000 1.082 65 V CB -0.443 31.370 31.823 -0.016 0.000 0.680 65 V HN 0.317 nan 8.190 nan 0.000 0.469 66 K N -0.042 120.398 120.400 0.067 0.000 2.374 66 K HA 0.209 4.529 4.320 0.000 0.000 0.196 66 K C 0.163 176.785 176.600 0.037 0.000 1.023 66 K CA -0.070 56.234 56.287 0.028 0.000 1.103 66 K CB 0.274 32.776 32.500 0.004 0.000 0.848 66 K HN 0.485 nan 8.250 nan 0.000 0.528 67 E N 0.788 121.022 120.200 0.058 0.000 2.175 67 E HA 0.160 4.510 4.350 0.000 0.000 0.278 67 E C 0.566 177.192 176.600 0.044 0.000 0.969 67 E CA -0.261 56.169 56.400 0.051 0.000 0.796 67 E CB 1.501 31.238 29.700 0.061 0.000 1.104 67 E HN -0.068 nan 8.360 nan 0.000 0.395 68 R N 1.246 121.766 120.500 0.032 0.000 2.127 68 R HA 0.088 4.428 4.340 0.000 0.000 0.217 68 R C 0.237 176.554 176.300 0.028 0.000 1.074 68 R CA 0.755 56.872 56.100 0.029 0.000 0.991 68 R CB 0.345 30.657 30.300 0.021 0.000 0.895 68 R HN 0.577 nan 8.270 nan 0.000 0.450 69 E N 0.777 120.993 120.200 0.026 0.000 2.263 69 E HA 0.139 4.490 4.350 0.000 0.000 0.264 69 E C -0.563 176.049 176.600 0.020 0.000 0.923 69 E CA -0.665 55.748 56.400 0.021 0.000 0.802 69 E CB 1.593 31.303 29.700 0.017 0.000 1.228 69 E HN 0.133 nan 8.360 nan 0.000 0.417 70 E N 1.698 121.905 120.200 0.013 0.000 2.418 70 E HA 0.153 4.503 4.350 0.000 0.000 0.261 70 E C -2.053 174.551 176.600 0.007 0.000 1.070 70 E CA -1.511 54.893 56.400 0.006 0.000 0.931 70 E CB -0.373 29.326 29.700 -0.002 0.000 0.954 70 E HN 0.162 nan 8.360 nan 0.000 0.439 71 P HA 0.131 nan 4.420 nan 0.000 0.280 71 P C -1.125 176.174 177.300 -0.002 0.000 1.244 71 P CA -0.319 62.775 63.100 -0.010 0.000 0.784 71 P CB 0.593 32.281 31.700 -0.019 0.000 0.913 72 K N 3.805 124.195 120.400 -0.017 0.000 2.484 72 K HA 0.366 4.686 4.320 0.000 0.000 0.226 72 K C -2.506 174.056 176.600 -0.064 0.000 1.031 72 K CA -1.848 54.443 56.287 0.006 0.000 1.026 72 K CB 0.985 33.504 32.500 0.032 0.000 1.412 72 K HN 0.316 nan 8.250 nan 0.000 0.492 73 P HA -0.051 nan 4.420 nan 0.000 0.266 73 P C 0.200 177.287 177.300 -0.354 0.000 1.195 73 P CA -0.103 62.784 63.100 -0.355 0.000 0.768 73 P CB 1.128 32.443 31.700 -0.640 0.000 0.838 74 V N 1.621 121.237 119.914 -0.497 0.000 3.001 74 V HA 0.081 4.201 4.120 0.000 0.000 0.228 74 V C 0.734 176.611 176.094 -0.362 0.000 1.204 74 V CA 0.804 62.760 62.300 -0.572 0.000 1.247 74 V CB 0.480 31.897 31.823 -0.677 0.000 1.093 74 V HN 0.542 nan 8.190 nan 0.000 0.504 75 C N 0.261 119.365 119.300 -0.326 0.000 2.251 75 C HA 0.517 4.977 4.460 0.000 0.000 0.323 75 C C 1.328 176.234 174.990 -0.140 0.000 1.241 75 C CA -0.543 58.396 59.018 -0.131 0.000 1.601 75 C CB -0.758 26.929 27.740 -0.088 0.000 2.251 75 C HN 0.578 nan 8.230 nan 0.000 0.488 76 Y N 2.174 122.480 120.300 0.010 0.000 2.337 76 Y HA -0.020 4.530 4.550 0.000 0.000 0.293 76 Y C 2.628 178.558 175.900 0.051 0.000 1.123 76 Y CA 1.255 59.380 58.100 0.042 0.000 1.201 76 Y CB -0.207 38.302 38.460 0.083 0.000 1.011 76 Y HN 0.739 nan 8.280 nan 0.000 0.545 77 C N 0.116 119.558 119.300 0.237 0.000 2.422 77 C HA -0.171 4.289 4.460 0.000 0.000 0.279 77 C C 1.579 176.630 174.990 0.102 0.000 1.305 77 C CA 1.432 60.574 59.018 0.207 0.000 1.757 77 C CB -1.279 26.683 27.740 0.370 0.000 1.962 77 C HN 0.571 nan 8.230 nan 0.000 0.499 78 N N -0.754 117.986 118.700 0.068 0.000 2.187 78 N HA 0.170 4.911 4.740 0.000 0.000 0.212 78 N C -0.093 175.399 175.510 -0.029 0.000 1.152 78 N CA -0.223 52.839 53.050 0.020 0.000 0.872 78 N CB 0.081 38.586 38.487 0.030 0.000 1.025 78 N HN 0.282 nan 8.380 nan 0.000 0.514 79 R N -0.023 120.447 120.500 -0.050 0.000 3.267 79 R HA -0.118 4.222 4.340 0.000 0.000 0.254 79 R C -1.313 174.916 176.300 -0.118 0.000 0.993 79 R CA 0.153 56.199 56.100 -0.090 0.000 0.670 79 R CB -2.266 27.999 30.300 -0.059 0.000 1.125 79 R HN -0.019 nan 8.270 nan 0.000 0.434 80 V N 0.624 120.438 119.914 -0.166 0.000 2.409 80 V HA 0.397 4.517 4.120 0.000 0.000 0.291 80 V C 0.958 176.908 176.094 -0.239 0.000 1.020 80 V CA -0.230 61.965 62.300 -0.175 0.000 0.848 80 V CB 1.936 33.658 31.823 -0.169 0.000 0.990 80 V HN 0.421 nan 8.190 nan 0.000 0.430 81 T N 0.382 114.818 114.554 -0.196 0.000 2.927 81 T HA 0.406 4.756 4.350 0.000 0.000 0.281 81 T C 0.924 175.500 174.700 -0.207 0.000 0.998 81 T CA -0.582 61.400 62.100 -0.198 0.000 1.019 81 T CB 1.675 70.466 68.868 -0.128 0.000 1.061 81 T HN 0.624 nan 8.240 nan 0.000 0.518 82 E N 0.217 120.303 120.200 -0.191 0.000 2.097 82 E HA -0.214 4.136 4.350 0.000 0.000 0.196 82 E C 2.071 178.606 176.600 -0.107 0.000 1.000 82 E CA 1.237 57.534 56.400 -0.172 0.000 0.804 82 E CB -0.107 29.543 29.700 -0.084 0.000 0.740 82 E HN 0.713 nan 8.360 nan 0.000 0.454 83 K N 0.738 121.097 120.400 -0.068 0.000 2.044 83 K HA -0.207 4.113 4.320 0.000 0.000 0.210 83 K C 2.176 178.754 176.600 -0.036 0.000 1.049 83 K CA 1.609 57.874 56.287 -0.036 0.000 0.927 83 K CB -0.078 32.406 32.500 -0.027 0.000 0.713 83 K HN 0.082 nan 8.250 nan 0.000 0.443 84 M N 0.577 120.141 119.600 -0.060 0.000 2.108 84 M HA -0.200 4.280 4.480 0.000 0.000 0.261 84 M C 2.241 178.516 176.300 -0.042 0.000 1.066 84 M CA 1.548 56.820 55.300 -0.047 0.000 1.107 84 M CB -0.264 32.296 32.600 -0.068 0.000 1.356 84 M HN 0.156 nan 8.290 nan 0.000 0.406 85 L N -0.431 120.721 121.223 -0.118 0.000 2.056 85 L HA -0.213 4.127 4.340 0.000 0.000 0.207 85 L C 2.307 179.204 176.870 0.045 0.000 1.078 85 L CA 0.775 55.516 54.840 -0.166 0.000 0.749 85 L CB -0.452 41.283 42.059 -0.540 0.000 0.901 85 L HN 0.239 nan 8.230 nan 0.000 0.433 86 L N -0.081 121.174 121.223 0.055 0.000 2.017 86 L HA -0.222 4.118 4.340 0.000 0.000 0.208 86 L C 2.668 179.600 176.870 0.103 0.000 1.073 86 L CA 1.922 56.851 54.840 0.148 0.000 0.745 86 L CB -1.003 41.111 42.059 0.092 0.000 0.894 86 L HN 0.421 nan 8.230 nan 0.000 0.432 87 E N -0.442 119.792 120.200 0.057 0.000 2.047 87 E HA -0.215 4.135 4.350 0.000 0.000 0.191 87 E C 2.111 178.742 176.600 0.050 0.000 0.987 87 E CA 1.293 57.714 56.400 0.035 0.000 0.799 87 E CB -0.487 29.224 29.700 0.019 0.000 0.752 87 E HN 0.336 nan 8.360 nan 0.000 0.449 88 A N 1.831 124.716 122.820 0.108 0.000 1.933 88 A HA -0.033 4.287 4.320 0.000 0.000 0.218 88 A C 2.511 180.222 177.584 0.212 0.000 1.175 88 A CA 1.971 54.135 52.037 0.212 0.000 0.628 88 A CB -0.772 18.367 19.000 0.231 0.000 0.814 88 A HN 0.441 nan 8.150 nan 0.000 0.444 89 A N -0.694 122.248 122.820 0.204 0.000 1.930 89 A HA -0.147 4.173 4.320 0.000 0.000 0.217 89 A C 2.060 179.677 177.584 0.055 0.000 1.175 89 A CA 1.696 53.837 52.037 0.173 0.000 0.627 89 A CB -0.435 18.698 19.000 0.222 0.000 0.815 89 A HN 0.498 nan 8.150 nan 0.000 0.443 90 E N 0.251 120.465 120.200 0.023 0.000 2.110 90 E HA -0.217 4.133 4.350 0.000 0.000 0.193 90 E C 1.938 178.471 176.600 -0.112 0.000 0.988 90 E CA 1.606 57.985 56.400 -0.036 0.000 0.804 90 E CB -0.140 29.540 29.700 -0.033 0.000 0.745 90 E HN 0.677 nan 8.360 nan 0.000 0.458 91 K N -1.421 118.852 120.400 -0.213 0.000 2.098 91 K HA -0.034 4.287 4.320 0.000 0.000 0.203 91 K C 1.265 177.545 176.600 -0.534 0.000 1.051 91 K CA 0.821 56.804 56.287 -0.506 0.000 0.957 91 K CB 0.127 32.088 32.500 -0.898 0.000 0.738 91 K HN 0.025 nan 8.250 nan 0.000 0.447 92 F N -0.282 119.678 119.950 0.017 0.000 2.767 92 F HA 0.350 4.877 4.527 0.000 0.000 0.323 92 F C 0.456 176.262 175.800 0.011 0.000 1.091 92 F CA 0.189 58.198 58.000 0.015 0.000 1.192 92 F CB 1.314 40.326 39.000 0.021 0.000 1.056 92 F HN 0.133 nan 8.300 nan 0.000 0.571 93 G N 0.869 109.749 108.800 0.134 0.000 2.690 93 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 93 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 93 G C 0.463 175.411 174.900 0.080 0.000 1.277 93 G CA -0.485 44.656 45.100 0.068 0.000 0.799 93 G HN 0.170 nan 8.290 nan 0.000 0.613 94 K N 0.549 120.932 120.400 -0.027 0.000 2.057 94 K HA -0.102 4.218 4.320 0.000 0.000 0.207 94 K C 2.357 179.011 176.600 0.090 0.000 1.049 94 K CA 2.165 58.406 56.287 -0.077 0.000 0.931 94 K CB -0.085 32.122 32.500 -0.489 0.000 0.714 94 K HN 0.625 nan 8.250 nan 0.000 0.440 95 E N 1.124 121.345 120.200 0.036 0.000 2.051 95 E HA -0.194 4.156 4.350 0.000 0.000 0.192 95 E C 1.827 178.469 176.600 0.069 0.000 0.991 95 E CA 1.219 57.650 56.400 0.051 0.000 0.799 95 E CB -0.073 29.638 29.700 0.018 0.000 0.748 95 E HN 0.028 nan 8.360 nan 0.000 0.449 96 K N 0.597 121.043 120.400 0.075 0.000 2.155 96 K HA 0.098 4.418 4.320 0.000 0.000 0.203 96 K C 1.898 178.543 176.600 0.075 0.000 1.052 96 K CA 1.038 57.359 56.287 0.056 0.000 0.948 96 K CB -0.442 32.096 32.500 0.064 0.000 0.728 96 K HN 0.152 nan 8.250 nan 0.000 0.448 97 A N 0.053 122.971 122.820 0.164 0.000 1.908 97 A HA -0.156 4.164 4.320 0.000 0.000 0.218 97 A C 2.251 179.901 177.584 0.110 0.000 1.181 97 A CA 2.013 54.164 52.037 0.189 0.000 0.627 97 A CB -0.848 18.343 19.000 0.318 0.000 0.818 97 A HN 0.103 nan 8.150 nan 0.000 0.445 98 V N 0.037 120.028 119.914 0.129 0.000 2.358 98 V HA -0.263 3.857 4.120 0.000 0.000 0.246 98 V C 2.404 178.513 176.094 0.024 0.000 1.047 98 V CA 2.252 64.589 62.300 0.061 0.000 1.035 98 V CB -0.881 30.997 31.823 0.093 0.000 0.658 98 V HN 0.646 nan 8.190 nan 0.000 0.452 99 E N -0.019 120.194 120.200 0.022 0.000 2.051 99 E HA -0.207 4.143 4.350 0.000 0.000 0.192 99 E C 2.175 178.760 176.600 -0.026 0.000 0.991 99 E CA 1.588 57.985 56.400 -0.005 0.000 0.799 99 E CB -0.216 29.474 29.700 -0.016 0.000 0.748 99 E HN 0.543 nan 8.360 nan 0.000 0.449 100 I N 0.514 121.058 120.570 -0.044 0.000 2.315 100 I HA -0.207 3.963 4.170 0.000 0.000 0.248 100 I C 2.441 178.534 176.117 -0.039 0.000 1.117 100 I CA 0.971 62.226 61.300 -0.074 0.000 1.404 100 I CB -0.032 37.890 38.000 -0.130 0.000 1.071 100 I HN 0.076 nan 8.210 nan 0.000 0.419 101 T N -0.631 113.910 114.554 -0.022 0.000 3.014 101 T HA 0.072 4.422 4.350 0.000 0.000 0.263 101 T C 1.418 176.105 174.700 -0.023 0.000 1.078 101 T CA 1.115 63.199 62.100 -0.026 0.000 1.135 101 T CB 0.002 68.848 68.868 -0.036 0.000 0.895 101 T HN 0.634 nan 8.240 nan 0.000 0.480 102 G N 1.292 110.085 108.800 -0.011 0.000 2.162 102 G HA2 -0.166 3.795 3.960 0.000 0.000 0.260 102 G HA3 -0.166 3.795 3.960 0.000 0.000 0.260 102 G C 0.278 175.187 174.900 0.015 0.000 0.976 102 G CA 0.137 45.242 45.100 0.009 0.000 0.655 102 G HN 0.912 nan 8.290 nan 0.000 0.533 103 A N -0.212 122.599 122.820 -0.015 0.000 2.561 103 A HA 0.586 4.906 4.320 0.000 0.000 0.251 103 A C 2.046 179.655 177.584 0.041 0.000 1.062 103 A CA 2.077 54.099 52.037 -0.025 0.000 0.761 103 A CB -0.255 18.682 19.000 -0.106 0.000 0.986 103 A HN 2.431 nan 8.150 nan 0.000 0.510 104 G N 1.425 110.277 108.800 0.087 0.000 2.176 104 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 104 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 104 G C 0.280 175.296 174.900 0.193 0.000 0.986 104 G CA 0.587 45.815 45.100 0.213 0.000 0.643 104 G HN 1.007 nan 8.290 nan 0.000 0.522 105 K N 0.932 121.401 120.400 0.116 0.000 2.356 105 K HA 0.613 4.933 4.320 0.000 0.000 0.243 105 K C 0.486 177.148 176.600 0.103 0.000 1.072 105 K CA 0.486 56.828 56.287 0.092 0.000 1.014 105 K CB 0.341 32.887 32.500 0.076 0.000 1.523 105 K HN 0.769 nan 8.250 nan 0.000 0.455 106 G N 1.467 110.298 108.800 0.053 0.000 2.660 106 G HA2 0.288 4.248 3.960 0.000 0.000 0.290 106 G HA3 0.288 4.248 3.960 0.000 0.000 0.290 106 G C -0.889 173.885 174.900 -0.209 0.000 1.432 106 G CA -0.903 44.236 45.100 0.065 0.000 0.807 106 G HN 0.386 nan 8.290 nan 0.000 0.485 107 K N -1.355 118.652 120.400 -0.656 0.000 2.501 107 K HA 0.210 4.530 4.320 0.000 0.000 0.204 107 K C -0.333 175.857 176.600 -0.684 0.000 1.067 107 K CA -0.407 55.428 56.287 -0.754 0.000 1.060 107 K CB 0.597 32.539 32.500 -0.929 0.000 0.873 107 K HN 0.524 nan 8.250 nan 0.000 0.540 108 W N 0.694 121.998 121.300 0.007 0.000 2.991 108 W HA 0.166 4.827 4.660 0.000 0.000 0.391 108 W C 0.602 177.132 176.519 0.018 0.000 1.054 108 W CA -0.952 56.399 57.345 0.011 0.000 1.856 108 W CB -0.105 29.366 29.460 0.018 0.000 1.132 108 W HN 0.085 nan 8.180 nan 0.000 0.601 109 C N -0.233 119.160 119.300 0.155 0.000 2.413 109 C HA -0.220 4.240 4.460 0.000 0.000 0.277 109 C C 2.725 177.767 174.990 0.086 0.000 1.265 109 C CA 0.833 59.922 59.018 0.118 0.000 1.752 109 C CB -1.572 26.200 27.740 0.054 0.000 1.998 109 C HN 0.250 nan 8.230 nan 0.000 0.489 110 V N 0.504 120.453 119.914 0.058 0.000 2.453 110 V HA -0.169 3.951 4.120 0.000 0.000 0.252 110 V C 2.158 178.290 176.094 0.063 0.000 1.068 110 V CA 2.386 64.708 62.300 0.038 0.000 1.070 110 V CB -0.119 31.711 31.823 0.012 0.000 0.664 110 V HN 0.525 nan 8.190 nan 0.000 0.461 111 V N -0.402 119.575 119.914 0.104 0.000 2.922 111 V HA -0.047 4.073 4.120 0.000 0.000 0.242 111 V C 2.521 178.720 176.094 0.175 0.000 1.094 111 V CA 1.567 63.931 62.300 0.105 0.000 1.106 111 V CB 0.242 32.106 31.823 0.070 0.000 0.799 111 V HN 0.758 nan 8.190 nan 0.000 0.474 112 T N -1.933 112.733 114.554 0.188 0.000 2.942 112 T HA -0.025 4.325 4.350 0.000 0.000 0.265 112 T C 0.989 175.748 174.700 0.098 0.000 1.062 112 T CA 0.643 62.866 62.100 0.204 0.000 1.139 112 T CB -0.174 68.839 68.868 0.242 0.000 0.883 112 T HN 0.307 nan 8.240 nan 0.000 0.468 113 N N 2.174 120.856 118.700 -0.030 0.000 2.425 113 N HA 0.266 5.007 4.740 0.000 0.000 0.268 113 N C -2.338 172.853 175.510 -0.532 0.000 0.991 113 N CA -2.175 50.632 53.050 -0.404 0.000 0.931 113 N CB 2.145 40.594 38.487 -0.064 0.000 1.130 113 N HN -0.076 nan 8.380 nan 0.000 0.493 114 P HA -0.113 nan 4.420 nan 0.000 0.221 114 P C 1.117 178.105 177.300 -0.521 0.000 1.145 114 P CA 1.134 63.733 63.100 -0.835 0.000 0.795 114 P CB 0.206 31.515 31.700 -0.651 0.000 0.775 115 S N -1.845 113.433 115.700 -0.703 0.000 2.561 115 S HA 0.158 4.628 4.470 0.000 0.000 0.225 115 S C 1.770 176.226 174.600 -0.240 0.000 0.977 115 S CA 0.606 58.253 58.200 -0.922 0.000 0.926 115 S CB -1.404 61.428 63.200 -0.613 0.000 0.769 115 S HN 0.275 nan 8.310 nan 0.000 0.533 116 G N 1.042 109.771 108.800 -0.119 0.000 2.155 116 G HA2 -0.279 3.682 3.960 0.000 0.000 0.257 116 G HA3 -0.279 3.682 3.960 0.000 0.000 0.257 116 G C 0.094 174.999 174.900 0.009 0.000 0.983 116 G CA 0.417 45.502 45.100 -0.024 0.000 0.676 116 G HN 0.656 nan 8.290 nan 0.000 0.528 117 R N -1.431 119.102 120.500 0.057 0.000 2.854 117 R HA 0.598 4.939 4.340 0.000 0.000 0.271 117 R C 0.440 176.829 176.300 0.148 0.000 0.994 117 R CA -0.372 55.783 56.100 0.092 0.000 0.945 117 R CB 1.290 31.651 30.300 0.102 0.000 1.194 117 R HN 0.322 nan 8.270 nan 0.000 0.476 118 C N 1.141 120.472 119.300 0.052 0.000 2.641 118 C HA -0.021 4.439 4.460 0.000 0.000 0.412 118 C C 2.278 177.294 174.990 0.043 0.000 1.312 118 C CA -0.305 58.684 59.018 -0.047 0.000 1.838 118 C CB -0.430 27.106 27.740 -0.340 0.000 2.682 118 C HN 1.066 nan 8.230 nan 0.000 0.627 119 C N 3.013 122.292 119.300 -0.035 0.000 2.511 119 C HA 0.053 4.513 4.460 0.000 0.000 0.277 119 C C 1.905 176.822 174.990 -0.123 0.000 1.451 119 C CA 0.509 59.442 59.018 -0.141 0.000 1.735 119 C CB -2.663 25.033 27.740 -0.074 0.000 1.704 119 C HN 1.021 nan 8.230 nan 0.000 0.571 120 H N 1.086 120.128 119.070 -0.047 0.000 2.390 120 H HA -0.186 4.370 4.556 0.000 0.000 0.298 120 H C 2.215 177.579 175.328 0.060 0.000 1.106 120 H CA 1.938 57.993 56.048 0.012 0.000 1.297 120 H CB -0.333 29.470 29.762 0.069 0.000 1.375 120 H HN 0.842 nan 8.280 nan 0.000 0.509 121 W N 1.078 122.527 121.300 0.249 0.000 2.363 121 W HA -0.167 4.493 4.660 0.000 0.000 0.296 121 W C 1.680 178.387 176.519 0.312 0.000 1.212 121 W CA 1.169 58.655 57.345 0.234 0.000 1.260 121 W CB -1.046 28.530 29.460 0.193 0.000 1.131 121 W HN 0.337 nan 8.180 nan 0.000 0.530 122 H N 0.813 119.447 119.070 -0.728 0.000 2.372 122 H HA -0.041 4.515 4.556 0.000 0.000 0.301 122 H C 2.519 177.724 175.328 -0.206 0.000 1.065 122 H CA 1.649 57.305 56.048 -0.654 0.000 1.364 122 H CB -0.086 29.030 29.762 -1.077 0.000 1.406 122 H HN -0.007 nan 8.280 nan 0.000 0.521 123 L N 0.752 121.938 121.223 -0.061 0.000 2.042 123 L HA -0.209 4.131 4.340 0.000 0.000 0.210 123 L C 2.463 179.429 176.870 0.159 0.000 1.076 123 L CA 1.548 56.383 54.840 -0.008 0.000 0.749 123 L CB -0.340 41.713 42.059 -0.010 0.000 0.893 123 L HN 0.453 nan 8.230 nan 0.000 0.432 124 E N -0.191 120.109 120.200 0.166 0.000 2.058 124 E HA -0.237 4.113 4.350 0.000 0.000 0.194 124 E C 2.332 179.056 176.600 0.207 0.000 0.997 124 E CA 1.132 57.643 56.400 0.185 0.000 0.801 124 E CB -0.085 29.731 29.700 0.195 0.000 0.746 124 E HN 0.439 nan 8.360 nan 0.000 0.450 125 R N 0.197 120.843 120.500 0.244 0.000 2.152 125 R HA -0.123 4.217 4.340 0.000 0.000 0.232 125 R C 2.129 178.563 176.300 0.223 0.000 1.117 125 R CA 0.609 56.851 56.100 0.237 0.000 0.981 125 R CB -0.173 30.288 30.300 0.267 0.000 0.870 125 R HN 0.089 nan 8.270 nan 0.000 0.451 126 L N -0.303 121.075 121.223 0.259 0.000 2.492 126 L HA 0.146 4.486 4.340 0.000 0.000 0.223 126 L C 0.954 178.035 176.870 0.352 0.000 1.132 126 L CA 1.385 56.403 54.840 0.297 0.000 0.850 126 L CB 0.065 42.267 42.059 0.237 0.000 0.966 126 L HN 0.436 nan 8.230 nan 0.000 0.454 127 G N -1.661 107.294 108.800 0.260 0.000 2.132 127 G HA2 -0.289 3.671 3.960 0.000 0.000 0.228 127 G HA3 -0.289 3.671 3.960 0.000 0.000 0.228 127 G C 0.148 175.050 174.900 0.003 0.000 1.000 127 G CA -0.092 45.072 45.100 0.107 0.000 0.693 127 G HN 0.210 nan 8.290 nan 0.000 0.515 128 F N 0.552 120.511 119.950 0.016 0.000 2.404 128 F HA 0.460 4.987 4.527 0.000 0.000 0.339 128 F C -0.049 175.743 175.800 -0.013 0.000 1.105 128 F CA -1.808 56.190 58.000 -0.003 0.000 1.087 128 F CB 1.379 40.369 39.000 -0.018 0.000 1.143 128 F HN -0.114 nan 8.300 nan 0.000 0.491 129 P HA -0.268 nan 4.420 nan 0.000 0.211 129 P C 0.701 178.006 177.300 0.009 0.000 0.906 129 P CA 1.062 64.176 63.100 0.023 0.000 1.017 129 P CB -0.085 31.623 31.700 0.013 0.000 0.717 130 V N 0.000 119.899 119.914 -0.025 0.000 2.409 130 V HA 0.000 4.120 4.120 0.000 0.000 0.244 130 V CA 0.000 62.209 62.300 -0.152 0.000 1.235 130 V CB 0.000 31.684 31.823 -0.231 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556