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 1kf6_1_D DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 I N 3.172 123.743 120.570 0.001 0.000 2.404 1 I HA 0.353 4.523 4.170 0.000 0.000 0.293 1 I C -0.096 176.022 176.117 0.001 0.000 0.992 1 I CA -0.702 60.598 61.300 0.001 0.000 1.149 1 I CB 1.671 39.670 38.000 -0.001 0.000 1.315 1 I HN 0.324 nan 8.210 nan 0.000 0.446 2 N N 8.767 127.467 118.700 0.001 0.000 2.301 2 N HA -0.040 4.700 4.740 0.000 0.000 0.267 2 N C -1.419 174.091 175.510 -0.000 0.000 1.304 2 N CA -0.517 52.533 53.050 0.001 0.000 0.851 2 N CB 1.031 39.519 38.487 0.002 0.000 1.070 2 N HN 0.415 nan 8.380 nan 0.000 0.483 3 P HA -0.016 nan 4.420 nan 0.000 0.236 3 P C -0.225 177.074 177.300 -0.001 0.000 1.177 3 P CA 0.753 63.852 63.100 -0.001 0.000 0.773 3 P CB 0.369 32.069 31.700 -0.000 0.000 0.878 4 N N 0.270 118.970 118.700 -0.001 0.000 2.697 4 N HA 0.192 4.932 4.740 0.000 0.000 0.253 4 N C -2.728 172.782 175.510 0.000 0.000 1.604 4 N CA -1.768 51.282 53.050 -0.001 0.000 0.772 4 N CB 0.441 38.928 38.487 0.001 0.000 1.267 4 N HN -0.097 nan 8.380 nan 0.000 0.510 5 P HA 0.084 nan 4.420 nan 0.000 0.272 5 P C -0.588 176.712 177.300 0.000 0.000 1.230 5 P CA -0.180 62.919 63.100 -0.000 0.000 0.788 5 P CB 1.022 32.720 31.700 -0.003 0.000 0.949 6 K N 2.230 122.632 120.400 0.004 0.000 2.339 6 K HA 0.078 4.399 4.320 0.000 0.000 0.286 6 K C 0.528 177.129 176.600 0.001 0.000 1.050 6 K CA -0.505 55.785 56.287 0.006 0.000 0.956 6 K CB 0.488 32.996 32.500 0.014 0.000 0.990 6 K HN 0.415 nan 8.250 nan 0.000 0.475 7 R N 2.931 123.429 120.500 -0.003 0.000 2.538 7 R HA -0.040 4.300 4.340 0.000 0.000 0.282 7 R C -0.276 176.021 176.300 -0.007 0.000 1.009 7 R CA 0.170 56.264 56.100 -0.010 0.000 1.063 7 R CB 0.615 30.907 30.300 -0.015 0.000 0.945 7 R HN 0.595 nan 8.270 nan 0.000 0.414 8 S N 1.190 116.884 115.700 -0.010 0.000 2.617 8 S HA 0.051 4.521 4.470 0.000 0.000 0.269 8 S C 0.468 175.062 174.600 -0.010 0.000 1.292 8 S CA -0.510 57.692 58.200 0.003 0.000 1.010 8 S CB 0.930 64.135 63.200 0.009 0.000 0.944 8 S HN 0.805 nan 8.310 nan 0.000 0.536 9 D N 1.315 121.714 120.400 -0.002 0.000 2.369 9 D HA 0.066 4.706 4.640 0.000 0.000 0.211 9 D C 0.956 177.199 176.300 -0.095 0.000 1.077 9 D CA -0.119 53.838 54.000 -0.072 0.000 0.842 9 D CB -0.072 40.669 40.800 -0.098 0.000 0.947 9 D HN 0.488 nan 8.370 nan 0.000 0.509 10 E N 1.341 121.569 120.200 0.047 0.000 2.130 10 E HA -0.132 4.218 4.350 0.000 0.000 0.196 10 E C -0.618 176.060 176.600 0.129 0.000 0.998 10 E CA 1.017 57.520 56.400 0.171 0.000 0.806 10 E CB -1.228 28.581 29.700 0.182 0.000 0.738 10 E HN 0.391 nan 8.360 nan 0.000 0.459 11 P HA -0.101 nan 4.420 nan 0.000 0.222 11 P C 1.639 178.973 177.300 0.056 0.000 1.142 11 P CA 0.791 63.950 63.100 0.098 0.000 0.788 11 P CB 0.035 31.749 31.700 0.023 0.000 0.767 12 V N -1.487 118.323 119.914 -0.173 0.000 2.446 12 V HA -0.138 3.982 4.120 0.000 0.000 0.244 12 V C 2.214 178.132 176.094 -0.293 0.000 1.039 12 V CA 1.555 63.652 62.300 -0.338 0.000 1.045 12 V CB -1.168 30.279 31.823 -0.627 0.000 0.681 12 V HN -0.071 nan 8.190 nan 0.000 0.459 13 F N -1.519 118.448 119.950 0.029 0.000 2.293 13 F HA -0.039 4.488 4.527 0.000 0.000 0.297 13 F C 2.066 177.963 175.800 0.162 0.000 1.089 13 F CA 0.538 58.588 58.000 0.082 0.000 1.377 13 F CB -0.893 38.169 39.000 0.104 0.000 1.051 13 F HN 0.239 nan 8.300 nan 0.000 0.511 14 W N 1.500 122.907 121.300 0.178 0.000 2.355 14 W HA -0.005 4.655 4.660 0.001 0.000 0.309 14 W C 2.474 179.071 176.519 0.130 0.000 1.206 14 W CA 2.018 59.437 57.345 0.124 0.000 1.284 14 W CB -0.931 28.608 29.460 0.132 0.000 1.145 14 W HN 0.032 nan 8.180 nan 0.000 0.502 15 G N 0.828 109.710 108.800 0.138 0.000 2.459 15 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 15 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 15 G C 1.561 176.357 174.900 -0.173 0.000 1.183 15 G CA 1.533 46.568 45.100 -0.109 0.000 0.776 15 G HN 0.321 nan 8.290 nan 0.000 0.552 16 L N -0.414 120.756 121.223 -0.088 0.000 1.990 16 L HA -0.101 4.239 4.340 0.000 0.000 0.213 16 L C 2.632 179.491 176.870 -0.019 0.000 1.072 16 L CA 1.757 56.543 54.840 -0.090 0.000 0.755 16 L CB -0.718 41.279 42.059 -0.105 0.000 0.889 16 L HN 0.294 nan 8.230 nan 0.000 0.432 17 F N 1.069 120.948 119.950 -0.119 0.000 2.192 17 F HA -0.159 4.368 4.527 0.000 0.000 0.301 17 F C 2.027 177.663 175.800 -0.272 0.000 1.079 17 F CA 1.428 59.322 58.000 -0.177 0.000 1.303 17 F CB -0.669 38.069 39.000 -0.437 0.000 1.024 17 F HN -0.027 nan 8.300 nan 0.000 0.494 18 G N -0.071 108.311 108.800 -0.696 0.000 2.404 18 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 18 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 18 G C 1.833 176.438 174.900 -0.493 0.000 1.189 18 G CA 0.758 45.356 45.100 -0.837 0.000 0.789 18 G HN 0.612 nan 8.290 nan 0.000 0.533 19 A N 0.805 123.434 122.820 -0.319 0.000 1.933 19 A HA 0.178 4.498 4.320 0.000 0.000 0.218 19 A C 2.664 180.182 177.584 -0.110 0.000 1.175 19 A CA 2.076 54.007 52.037 -0.176 0.000 0.628 19 A CB -0.982 17.933 19.000 -0.142 0.000 0.814 19 A HN 0.511 nan 8.150 nan 0.000 0.444 20 G N -0.603 108.121 108.800 -0.126 0.000 2.402 20 G HA2 0.064 4.024 3.960 0.000 0.000 0.216 20 G HA3 0.064 4.024 3.960 0.000 0.000 0.216 20 G C 1.516 176.390 174.900 -0.042 0.000 1.162 20 G CA 1.161 46.236 45.100 -0.041 0.000 0.777 20 G HN 0.687 nan 8.290 nan 0.000 0.539 21 G N 0.455 109.119 108.800 -0.228 0.000 2.432 21 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 21 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 21 G C 1.730 176.541 174.900 -0.148 0.000 1.135 21 G CA 1.327 46.278 45.100 -0.248 0.000 0.767 21 G HN 0.393 nan 8.290 nan 0.000 0.550 22 M N -0.450 119.063 119.600 -0.145 0.000 2.200 22 M HA 0.162 4.642 4.480 0.000 0.000 0.265 22 M C 2.086 178.388 176.300 0.003 0.000 1.066 22 M CA 0.833 56.084 55.300 -0.082 0.000 1.127 22 M CB -0.436 32.108 32.600 -0.095 0.000 1.379 22 M HN 0.461 nan 8.290 nan 0.000 0.420 23 W N 0.476 121.703 121.300 -0.122 0.000 2.379 23 W HA -0.126 4.534 4.660 0.000 0.000 0.307 23 W C 2.074 178.546 176.519 -0.079 0.000 1.200 23 W CA 2.122 59.410 57.345 -0.094 0.000 1.297 23 W CB -1.021 28.374 29.460 -0.109 0.000 1.140 23 W HN 0.467 nan 8.180 nan 0.000 0.507 24 S N 0.495 116.320 115.700 0.209 0.000 2.555 24 S HA 0.092 4.562 4.470 0.000 0.000 0.230 24 S C 1.851 176.444 174.600 -0.011 0.000 0.978 24 S CA 0.838 59.104 58.200 0.110 0.000 0.934 24 S CB -0.375 62.903 63.200 0.129 0.000 0.766 24 S HN 0.205 nan 8.310 nan 0.000 0.533 25 A N 1.951 124.745 122.820 -0.045 0.000 1.903 25 A HA 0.330 4.650 4.320 0.000 0.000 0.213 25 A C 2.090 179.619 177.584 -0.093 0.000 1.185 25 A CA 0.815 52.816 52.037 -0.060 0.000 0.628 25 A CB -0.518 18.444 19.000 -0.063 0.000 0.830 25 A HN 0.536 nan 8.150 nan 0.000 0.446 26 I N -0.828 119.654 120.570 -0.147 0.000 2.333 26 I HA -0.077 4.094 4.170 0.000 0.000 0.246 26 I C 1.878 177.858 176.117 -0.228 0.000 1.106 26 I CA 1.206 62.396 61.300 -0.183 0.000 1.411 26 I CB -0.041 37.827 38.000 -0.220 0.000 1.082 26 I HN 0.224 nan 8.210 nan 0.000 0.420 27 I N -0.173 120.191 120.570 -0.344 0.000 3.939 27 I HA 0.108 4.278 4.170 0.000 0.000 0.313 27 I C 2.515 178.552 176.117 -0.134 0.000 1.274 27 I CA 0.308 61.418 61.300 -0.316 0.000 1.301 27 I CB -0.063 37.532 38.000 -0.676 0.000 1.105 27 I HN 0.016 nan 8.210 nan 0.000 0.427 28 A N 2.204 124.974 122.820 -0.083 0.000 1.908 28 A HA -0.091 4.230 4.320 0.000 0.000 0.218 28 A C -0.073 177.515 177.584 0.007 0.000 1.181 28 A CA 1.790 53.831 52.037 0.008 0.000 0.627 28 A CB -1.797 17.224 19.000 0.035 0.000 0.818 28 A HN 0.228 nan 8.150 nan 0.000 0.445 29 P HA -0.148 nan 4.420 nan 0.000 0.214 29 P C 1.803 179.102 177.300 -0.002 0.000 1.163 29 P CA 1.409 64.505 63.100 -0.007 0.000 0.883 29 P CB -0.166 31.523 31.700 -0.019 0.000 0.788 30 V N -1.068 118.838 119.914 -0.012 0.000 2.343 30 V HA -0.244 3.876 4.120 0.000 0.000 0.247 30 V C 2.116 178.218 176.094 0.013 0.000 1.051 30 V CA 1.899 64.194 62.300 -0.009 0.000 1.036 30 V CB -0.990 30.817 31.823 -0.027 0.000 0.654 30 V HN -0.011 nan 8.190 nan 0.000 0.451 31 M N -0.581 119.045 119.600 0.043 0.000 2.159 31 M HA -0.114 4.366 4.480 0.000 0.000 0.263 31 M C 2.086 178.419 176.300 0.056 0.000 1.063 31 M CA 1.927 57.274 55.300 0.079 0.000 1.110 31 M CB -1.139 31.548 32.600 0.144 0.000 1.374 31 M HN 0.336 nan 8.290 nan 0.000 0.411 32 I N -0.437 120.159 120.570 0.043 0.000 2.439 32 I HA -0.254 3.916 4.170 0.000 0.000 0.251 32 I C 2.315 178.449 176.117 0.027 0.000 1.139 32 I CA 0.366 61.688 61.300 0.036 0.000 1.438 32 I CB -0.441 37.578 38.000 0.031 0.000 1.085 32 I HN 0.184 nan 8.210 nan 0.000 0.427 33 L N 1.006 122.241 121.223 0.020 0.000 1.976 33 L HA -0.188 4.152 4.340 0.000 0.000 0.209 33 L C 2.322 179.202 176.870 0.017 0.000 1.071 33 L CA 1.942 56.792 54.840 0.016 0.000 0.746 33 L CB -0.715 41.349 42.059 0.008 0.000 0.890 33 L HN 0.096 nan 8.230 nan 0.000 0.432 34 L N -1.555 119.672 121.223 0.006 0.000 1.955 34 L HA -0.258 4.083 4.340 0.000 0.000 0.213 34 L C 2.368 179.231 176.870 -0.011 0.000 1.072 34 L CA 1.781 56.614 54.840 -0.012 0.000 0.755 34 L CB -0.753 41.283 42.059 -0.037 0.000 0.888 34 L HN 0.148 nan 8.230 nan 0.000 0.432 35 V N -0.340 119.576 119.914 0.005 0.000 2.244 35 V HA -0.160 3.960 4.120 0.000 0.000 0.244 35 V C 2.442 178.549 176.094 0.022 0.000 1.042 35 V CA 2.005 64.312 62.300 0.011 0.000 1.006 35 V CB -1.311 30.534 31.823 0.037 0.000 0.641 35 V HN 0.580 nan 8.190 nan 0.000 0.446 36 G N -1.297 107.520 108.800 0.030 0.000 2.534 36 G HA2 -0.019 3.941 3.960 0.000 0.000 0.217 36 G HA3 -0.019 3.941 3.960 0.000 0.000 0.217 36 G C 1.339 176.259 174.900 0.034 0.000 1.128 36 G CA 0.929 46.048 45.100 0.032 0.000 0.784 36 G HN 0.524 nan 8.290 nan 0.000 0.542 37 I N -1.350 119.242 120.570 0.036 0.000 3.746 37 I HA 0.214 4.384 4.170 0.000 0.000 0.262 37 I C 2.247 178.401 176.117 0.062 0.000 1.153 37 I CA -0.132 61.194 61.300 0.043 0.000 1.395 37 I CB -0.130 37.891 38.000 0.035 0.000 1.589 37 I HN -0.063 nan 8.210 nan 0.000 0.441 38 L N 0.813 122.075 121.223 0.064 0.000 2.017 38 L HA -0.210 4.130 4.340 0.000 0.000 0.208 38 L C 2.628 179.603 176.870 0.175 0.000 1.073 38 L CA 1.370 56.277 54.840 0.112 0.000 0.745 38 L CB -0.604 41.511 42.059 0.093 0.000 0.894 38 L HN 0.321 nan 8.230 nan 0.000 0.432 39 L N 1.487 122.747 121.223 0.062 0.000 1.955 39 L HA -0.121 4.219 4.340 0.000 0.000 0.213 39 L C -0.430 176.525 176.870 0.143 0.000 1.072 39 L CA 2.187 57.031 54.840 0.006 0.000 0.755 39 L CB -1.889 40.122 42.059 -0.079 0.000 0.888 39 L HN 0.094 nan 8.230 nan 0.000 0.432 40 P HA -0.137 nan 4.420 nan 0.000 0.228 40 P C 1.373 178.743 177.300 0.117 0.000 1.151 40 P CA 1.350 64.512 63.100 0.103 0.000 0.770 40 P CB -0.050 31.690 31.700 0.067 0.000 0.786 41 L N -1.716 119.588 121.223 0.135 0.000 2.769 41 L HA 0.336 4.676 4.340 0.000 0.000 0.240 41 L C 1.600 178.527 176.870 0.095 0.000 1.163 41 L CA 0.399 55.298 54.840 0.098 0.000 0.962 41 L CB -0.638 41.464 42.059 0.071 0.000 1.258 41 L HN 0.052 nan 8.230 nan 0.000 0.513 42 G N 0.916 109.830 108.800 0.189 0.000 2.196 42 G HA2 -0.328 3.632 3.960 0.000 0.000 0.268 42 G HA3 -0.328 3.632 3.960 0.000 0.000 0.268 42 G C 0.618 175.392 174.900 -0.210 0.000 0.975 42 G CA 0.151 45.235 45.100 -0.027 0.000 0.648 42 G HN 0.348 nan 8.290 nan 0.000 0.538 43 L N 0.709 121.977 121.223 0.075 0.000 3.240 43 L HA 0.395 4.735 4.340 0.000 0.000 0.241 43 L C 0.516 177.492 176.870 0.175 0.000 1.473 43 L CA 0.134 55.011 54.840 0.061 0.000 1.114 43 L CB -1.252 40.858 42.059 0.085 0.000 1.479 43 L HN 0.409 nan 8.230 nan 0.000 0.451 44 F N -0.867 119.081 119.950 -0.003 0.000 2.641 44 F HA 0.708 5.235 4.527 0.000 0.000 0.308 44 F C -2.695 173.102 175.800 -0.007 0.000 1.105 44 F CA -2.665 55.331 58.000 -0.008 0.000 0.964 44 F CB 0.406 39.401 39.000 -0.009 0.000 1.294 44 F HN -0.169 nan 8.300 nan 0.000 0.442 45 P HA 0.312 nan 4.420 nan 0.000 0.271 45 P C 0.662 178.007 177.300 0.075 0.000 1.216 45 P CA 0.863 63.979 63.100 0.027 0.000 0.771 45 P CB 0.989 32.714 31.700 0.042 0.000 0.864 46 G N 4.184 112.978 108.800 -0.010 0.000 2.685 46 G HA2 -0.298 3.663 3.960 0.000 0.000 0.329 46 G HA3 -0.298 3.663 3.960 0.000 0.000 0.329 46 G C 0.068 175.047 174.900 0.132 0.000 1.271 46 G CA 0.633 45.751 45.100 0.031 0.000 1.003 46 G HN 0.591 nan 8.290 nan 0.000 0.549 47 D N 1.681 122.189 120.400 0.179 0.000 2.894 47 D HA 0.559 5.200 4.640 0.000 0.000 0.273 47 D C 1.654 178.071 176.300 0.195 0.000 1.328 47 D CA 0.690 54.835 54.000 0.241 0.000 0.845 47 D CB 0.229 41.114 40.800 0.142 0.000 1.072 47 D HN 0.607 nan 8.370 nan 0.000 0.484 48 A N -0.025 122.947 122.820 0.253 0.000 1.873 48 A HA -0.055 4.265 4.320 0.000 0.000 0.215 48 A C 1.574 179.075 177.584 -0.138 0.000 1.186 48 A CA 0.818 52.893 52.037 0.063 0.000 0.616 48 A CB -0.163 18.900 19.000 0.106 0.000 0.823 48 A HN 0.340 nan 8.150 nan 0.000 0.442 49 L N 1.307 122.250 121.223 -0.467 0.000 2.978 49 L HA 0.181 4.522 4.340 0.000 0.000 0.239 49 L C 0.395 177.043 176.870 -0.371 0.000 1.293 49 L CA -0.261 54.202 54.840 -0.628 0.000 1.085 49 L CB -0.367 41.011 42.059 -1.134 0.000 1.432 49 L HN 0.390 nan 8.230 nan 0.000 0.512 50 S N -2.221 113.429 115.700 -0.083 0.000 2.616 50 S HA 0.135 4.605 4.470 0.000 0.000 0.277 50 S C 0.973 175.615 174.600 0.070 0.000 1.234 50 S CA -0.583 57.661 58.200 0.075 0.000 1.028 50 S CB 1.292 64.585 63.200 0.154 0.000 0.988 50 S HN 0.314 nan 8.310 nan 0.000 0.522 51 Y N 2.133 122.447 120.300 0.024 0.000 2.062 51 Y HA -0.309 4.241 4.550 0.000 0.000 0.276 51 Y C 2.016 177.936 175.900 0.033 0.000 1.189 51 Y CA 2.702 60.818 58.100 0.027 0.000 1.130 51 Y CB -0.700 37.779 38.460 0.033 0.000 0.959 51 Y HN 0.828 nan 8.280 nan 0.000 0.499 52 E N -0.079 120.150 120.200 0.049 0.000 2.118 52 E HA -0.211 4.140 4.350 0.000 0.000 0.195 52 E C 2.363 178.909 176.600 -0.091 0.000 0.992 52 E CA 1.648 58.023 56.400 -0.041 0.000 0.804 52 E CB -0.312 29.453 29.700 0.109 0.000 0.741 52 E HN 0.481 nan 8.360 nan 0.000 0.458 53 R N 0.038 120.513 120.500 -0.041 0.000 2.073 53 R HA -0.051 4.290 4.340 0.000 0.000 0.229 53 R C 2.011 178.297 176.300 -0.025 0.000 1.120 53 R CA 0.877 56.963 56.100 -0.024 0.000 0.967 53 R CB -0.011 30.281 30.300 -0.014 0.000 0.862 53 R HN 0.072 nan 8.270 nan 0.000 0.436 54 V N 1.260 121.134 119.914 -0.067 0.000 2.343 54 V HA -0.237 3.884 4.120 0.000 0.000 0.247 54 V C 2.220 178.298 176.094 -0.027 0.000 1.051 54 V CA 1.453 63.745 62.300 -0.012 0.000 1.036 54 V CB -0.489 31.307 31.823 -0.045 0.000 0.654 54 V HN 0.303 nan 8.190 nan 0.000 0.451 55 L N 0.729 121.822 121.223 -0.216 0.000 2.083 55 L HA -0.092 4.248 4.340 0.000 0.000 0.209 55 L C 2.474 179.282 176.870 -0.103 0.000 1.083 55 L CA 2.178 56.878 54.840 -0.233 0.000 0.752 55 L CB -0.800 40.987 42.059 -0.454 0.000 0.899 55 L HN 0.242 nan 8.230 nan 0.000 0.433 56 A N -1.125 121.659 122.820 -0.061 0.000 1.933 56 A HA -0.262 4.058 4.320 0.000 0.000 0.218 56 A C 2.207 179.819 177.584 0.048 0.000 1.175 56 A CA 1.877 53.913 52.037 -0.001 0.000 0.628 56 A CB -1.017 17.996 19.000 0.021 0.000 0.814 56 A HN 0.533 nan 8.150 nan 0.000 0.444 57 F N 0.918 120.835 119.950 -0.056 0.000 2.098 57 F HA 0.086 4.613 4.527 0.000 0.000 0.294 57 F C 2.493 178.286 175.800 -0.012 0.000 1.107 57 F CA 1.071 59.049 58.000 -0.037 0.000 1.234 57 F CB -0.747 38.221 39.000 -0.054 0.000 1.002 57 F HN 0.218 nan 8.300 nan 0.000 0.472 58 A N -0.067 122.609 122.820 -0.241 0.000 1.978 58 A HA -0.242 4.078 4.320 0.000 0.000 0.220 58 A C 2.056 179.504 177.584 -0.227 0.000 1.170 58 A CA 1.901 53.758 52.037 -0.298 0.000 0.636 58 A CB -0.876 18.070 19.000 -0.090 0.000 0.810 58 A HN 0.666 nan 8.150 nan 0.000 0.448 59 Q N 0.459 120.173 119.800 -0.143 0.000 2.451 59 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 59 Q C 0.668 176.630 176.000 -0.064 0.000 0.947 59 Q CA 0.401 56.155 55.803 -0.081 0.000 0.937 59 Q CB 0.033 28.745 28.738 -0.044 0.000 1.025 59 Q HN 0.776 nan 8.270 nan 0.000 0.511 60 S N -0.833 114.800 115.700 -0.113 0.000 2.603 60 S HA 0.099 4.570 4.470 0.000 0.000 0.268 60 S C 0.575 175.173 174.600 -0.003 0.000 1.317 60 S CA -0.815 57.362 58.200 -0.037 0.000 1.012 60 S CB 0.721 63.898 63.200 -0.037 0.000 0.926 60 S HN 0.205 nan 8.310 nan 0.000 0.539 61 F N 1.454 121.359 119.950 -0.075 0.000 2.046 61 F HA -0.079 4.448 4.527 0.000 0.000 0.297 61 F C 1.966 177.738 175.800 -0.047 0.000 1.123 61 F CA 1.329 59.296 58.000 -0.055 0.000 1.199 61 F CB -0.530 38.454 39.000 -0.026 0.000 0.972 61 F HN 0.733 nan 8.300 nan 0.000 0.474 62 I N -0.150 120.372 120.570 -0.080 0.000 2.264 62 I HA -0.233 3.938 4.170 0.000 0.000 0.248 62 I C 2.338 178.368 176.117 -0.144 0.000 1.111 62 I CA 1.798 63.020 61.300 -0.130 0.000 1.382 62 I CB -0.932 37.097 38.000 0.048 0.000 1.060 62 I HN 0.296 nan 8.210 nan 0.000 0.418 63 G N 0.285 108.876 108.800 -0.348 0.000 2.408 63 G HA2 -0.218 3.743 3.960 0.000 0.000 0.217 63 G HA3 -0.218 3.743 3.960 0.000 0.000 0.217 63 G C 1.726 176.405 174.900 -0.367 0.000 1.150 63 G CA 0.359 44.953 45.100 -0.843 0.000 0.776 63 G HN 0.328 nan 8.290 nan 0.000 0.542 64 R N -0.302 120.044 120.500 -0.256 0.000 2.073 64 R HA -0.005 4.335 4.340 0.000 0.000 0.234 64 R C 2.696 178.935 176.300 -0.103 0.000 1.134 64 R CA 1.179 57.193 56.100 -0.144 0.000 0.952 64 R CB -0.619 29.623 30.300 -0.096 0.000 0.850 64 R HN 0.254 nan 8.270 nan 0.000 0.433 65 V N 0.677 120.463 119.914 -0.213 0.000 2.287 65 V HA -0.267 3.853 4.120 0.000 0.000 0.248 65 V C 1.934 178.049 176.094 0.036 0.000 1.053 65 V CA 1.884 64.096 62.300 -0.147 0.000 1.027 65 V CB -0.529 31.114 31.823 -0.301 0.000 0.646 65 V HN 0.229 nan 8.190 nan 0.000 0.447 66 F N -0.093 119.846 119.950 -0.018 0.000 2.102 66 F HA -0.189 4.339 4.527 0.000 0.000 0.298 66 F C 2.179 178.063 175.800 0.140 0.000 1.105 66 F CA 1.641 59.728 58.000 0.145 0.000 1.239 66 F CB -0.213 38.949 39.000 0.270 0.000 0.991 66 F HN -0.015 nan 8.300 nan 0.000 0.474 67 L N -0.607 120.744 121.223 0.213 0.000 2.079 67 L HA -0.243 4.097 4.340 0.000 0.000 0.210 67 L C 2.410 179.285 176.870 0.008 0.000 1.081 67 L CA 1.693 56.603 54.840 0.117 0.000 0.752 67 L CB -1.727 40.412 42.059 0.134 0.000 0.896 67 L HN 0.258 nan 8.230 nan 0.000 0.433 68 F N 1.052 120.922 119.950 -0.134 0.000 2.026 68 F HA -0.242 4.286 4.527 0.000 0.000 0.296 68 F C 2.438 178.080 175.800 -0.263 0.000 1.133 68 F CA 1.587 59.494 58.000 -0.155 0.000 1.188 68 F CB -0.578 38.336 39.000 -0.143 0.000 0.968 68 F HN -0.087 nan 8.300 nan 0.000 0.476 69 L N -0.447 120.499 121.223 -0.463 0.000 2.127 69 L HA -0.255 4.085 4.340 0.000 0.000 0.211 69 L C 2.435 178.677 176.870 -1.047 0.000 1.089 69 L CA 1.517 55.810 54.840 -0.911 0.000 0.757 69 L CB -0.678 40.698 42.059 -1.138 0.000 0.899 69 L HN 0.330 nan 8.230 nan 0.000 0.434 70 M N -0.343 118.852 119.600 -0.675 0.000 2.319 70 M HA -0.092 4.388 4.480 0.000 0.000 0.265 70 M C 1.897 178.076 176.300 -0.200 0.000 1.068 70 M CA 1.710 56.833 55.300 -0.294 0.000 1.118 70 M CB -0.131 32.317 32.600 -0.253 0.000 1.395 70 M HN 0.097 nan 8.290 nan 0.000 0.435 71 I N -2.043 118.376 120.570 -0.252 0.000 2.429 71 I HA -0.130 4.041 4.170 0.000 0.000 0.247 71 I C 1.986 177.965 176.117 -0.230 0.000 1.099 71 I CA 0.479 61.675 61.300 -0.173 0.000 1.422 71 I CB -0.411 37.516 38.000 -0.122 0.000 1.112 71 I HN -0.010 nan 8.210 nan 0.000 0.430 72 V N 1.323 120.997 119.914 -0.399 0.000 2.346 72 V HA -0.182 3.938 4.120 0.000 0.000 0.244 72 V C 2.427 178.416 176.094 -0.175 0.000 1.037 72 V CA 1.384 63.470 62.300 -0.357 0.000 1.029 72 V CB -0.335 31.024 31.823 -0.774 0.000 0.663 72 V HN 0.309 nan 8.190 nan 0.000 0.454 73 L N -0.077 120.939 121.223 -0.345 0.000 2.012 73 L HA -0.155 4.185 4.340 0.000 0.000 0.210 73 L C 0.007 176.855 176.870 -0.035 0.000 1.073 73 L CA 1.933 56.653 54.840 -0.200 0.000 0.748 73 L CB -1.952 39.851 42.059 -0.426 0.000 0.891 73 L HN 0.359 nan 8.230 nan 0.000 0.431 74 P HA -0.162 nan 4.420 nan 0.000 0.218 74 P C 1.957 179.276 177.300 0.033 0.000 1.149 74 P CA 1.241 64.358 63.100 0.028 0.000 0.817 74 P CB 0.118 31.840 31.700 0.036 0.000 0.785 75 L N -2.494 118.710 121.223 -0.031 0.000 2.017 75 L HA -0.126 4.214 4.340 0.000 0.000 0.208 75 L C 2.138 178.945 176.870 -0.105 0.000 1.073 75 L CA 1.545 56.320 54.840 -0.109 0.000 0.745 75 L CB -0.839 41.080 42.059 -0.233 0.000 0.894 75 L HN 0.040 nan 8.230 nan 0.000 0.432 76 W N -1.763 119.571 121.300 0.056 0.000 2.538 76 W HA -0.181 4.479 4.660 0.000 0.000 0.254 76 W C 2.531 179.187 176.519 0.228 0.000 1.249 76 W CA 0.324 57.756 57.345 0.145 0.000 1.253 76 W CB -0.334 29.176 29.460 0.083 0.000 1.130 76 W HN 0.281 nan 8.180 nan 0.000 0.618 77 C N -0.897 118.602 119.300 0.333 0.000 2.520 77 C HA 0.239 4.699 4.460 0.000 0.000 0.291 77 C C 2.883 178.094 174.990 0.369 0.000 1.364 77 C CA 1.395 60.661 59.018 0.413 0.000 1.781 77 C CB -1.112 26.764 27.740 0.226 0.000 2.171 77 C HN 0.359 nan 8.230 nan 0.000 0.516 78 G N 0.541 109.462 108.800 0.203 0.000 2.403 78 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 78 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 78 G C 1.602 176.557 174.900 0.092 0.000 1.154 78 G CA 0.758 45.940 45.100 0.136 0.000 0.784 78 G HN 0.552 nan 8.290 nan 0.000 0.538 79 L N -0.550 120.713 121.223 0.067 0.000 2.109 79 L HA -0.009 4.331 4.340 0.000 0.000 0.207 79 L C 2.554 179.376 176.870 -0.080 0.000 1.086 79 L CA 1.250 56.090 54.840 0.001 0.000 0.760 79 L CB -0.474 41.543 42.059 -0.070 0.000 0.910 79 L HN 0.329 nan 8.230 nan 0.000 0.437 80 H N 0.332 119.423 119.070 0.034 0.000 2.352 80 H HA -0.153 4.404 4.556 0.000 0.000 0.299 80 H C 2.463 177.792 175.328 0.001 0.000 1.097 80 H CA 1.770 57.886 56.048 0.113 0.000 1.311 80 H CB 0.195 30.105 29.762 0.246 0.000 1.377 80 H HN 0.086 nan 8.280 nan 0.000 0.504 81 R N -0.593 119.964 120.500 0.096 0.000 2.090 81 R HA -0.055 4.286 4.340 0.000 0.000 0.228 81 R C 2.379 178.614 176.300 -0.109 0.000 1.110 81 R CA 1.593 57.697 56.100 0.007 0.000 0.973 81 R CB -0.012 30.335 30.300 0.079 0.000 0.869 81 R HN 0.435 nan 8.270 nan 0.000 0.440 82 M N -0.973 118.510 119.600 -0.196 0.000 2.254 82 M HA -0.126 4.354 4.480 0.000 0.000 0.265 82 M C 2.097 177.947 176.300 -0.749 0.000 1.066 82 M CA 1.291 56.397 55.300 -0.323 0.000 1.123 82 M CB -0.370 32.127 32.600 -0.170 0.000 1.388 82 M HN 0.178 nan 8.290 nan 0.000 0.425 83 H N 0.303 118.671 119.070 -1.169 0.000 2.267 83 H HA -0.171 4.385 4.556 0.000 0.000 0.297 83 H C 1.680 176.592 175.328 -0.693 0.000 1.080 83 H CA 2.322 57.574 56.048 -1.327 0.000 1.278 83 H CB -0.421 28.662 29.762 -1.132 0.000 1.365 83 H HN 0.400 nan 8.280 nan 0.000 0.489 84 H N -0.632 118.068 119.070 -0.618 0.000 2.457 84 H HA 0.154 4.710 4.556 0.000 0.000 0.294 84 H C 2.197 177.372 175.328 -0.254 0.000 1.064 84 H CA 1.077 56.841 56.048 -0.472 0.000 1.330 84 H CB -0.163 29.376 29.762 -0.371 0.000 1.395 84 H HN 0.524 nan 8.280 nan 0.000 0.541 85 A N 0.327 123.076 122.820 -0.120 0.000 1.972 85 A HA -0.207 4.113 4.320 0.000 0.000 0.219 85 A C 2.098 179.649 177.584 -0.055 0.000 1.169 85 A CA 1.536 53.536 52.037 -0.062 0.000 0.635 85 A CB -0.413 18.552 19.000 -0.058 0.000 0.810 85 A HN 0.229 nan 8.150 nan 0.000 0.446 86 M N -0.997 118.536 119.600 -0.112 0.000 2.108 86 M HA -0.142 4.338 4.480 0.000 0.000 0.261 86 M C 2.053 178.349 176.300 -0.007 0.000 1.066 86 M CA 1.857 57.133 55.300 -0.040 0.000 1.107 86 M CB -0.873 31.702 32.600 -0.041 0.000 1.356 86 M HN 0.693 nan 8.290 nan 0.000 0.406 87 H N -0.499 118.483 119.070 -0.147 0.000 2.363 87 H HA -0.110 4.446 4.556 0.000 0.000 0.301 87 H C 1.253 176.552 175.328 -0.047 0.000 1.074 87 H CA 1.776 57.763 56.048 -0.103 0.000 1.354 87 H CB -0.012 29.644 29.762 -0.176 0.000 1.397 87 H HN 0.262 nan 8.280 nan 0.000 0.516 88 D N 0.806 121.267 120.400 0.102 0.000 2.149 88 D HA -0.114 4.526 4.640 0.000 0.000 0.198 88 D C 2.325 178.615 176.300 -0.017 0.000 0.990 88 D CA 0.737 54.772 54.000 0.059 0.000 0.839 88 D CB -0.206 40.627 40.800 0.055 0.000 0.948 88 D HN 0.384 nan 8.370 nan 0.000 0.460 89 L N -0.058 121.153 121.223 -0.020 0.000 2.554 89 L HA 0.071 4.411 4.340 0.000 0.000 0.226 89 L C 0.328 177.170 176.870 -0.046 0.000 1.137 89 L CA 0.178 55.002 54.840 -0.026 0.000 0.863 89 L CB -0.166 41.886 42.059 -0.011 0.000 0.985 89 L HN -0.014 nan 8.230 nan 0.000 0.451 90 K N 0.752 121.109 120.400 -0.072 0.000 3.125 90 K HA -0.160 4.161 4.320 0.000 0.000 0.268 90 K C -0.400 176.190 176.600 -0.016 0.000 1.078 90 K CA 0.514 56.762 56.287 -0.064 0.000 0.775 90 K CB -1.851 30.601 32.500 -0.080 0.000 1.253 90 K HN 0.307 nan 8.250 nan 0.000 0.486 91 I N 1.549 122.140 120.570 0.035 0.000 2.330 91 I HA 0.138 4.308 4.170 0.000 0.000 0.289 91 I C 0.756 176.988 176.117 0.191 0.000 1.001 91 I CA -0.677 60.653 61.300 0.050 0.000 1.193 91 I CB 0.820 38.844 38.000 0.039 0.000 1.345 91 I HN 0.114 nan 8.210 nan 0.000 0.461 92 H N 5.663 124.733 119.070 -0.001 0.000 2.878 92 H HA 0.256 4.812 4.556 0.000 0.000 0.290 92 H C -0.635 174.716 175.328 0.037 0.000 1.065 92 H CA -0.570 55.487 56.048 0.015 0.000 1.477 92 H CB 1.104 30.869 29.762 0.006 0.000 1.484 92 H HN 0.247 nan 8.280 nan 0.000 0.504 93 V N 7.132 127.144 119.914 0.163 0.000 2.357 93 V HA 0.126 4.247 4.120 0.000 0.000 0.281 93 V C -1.904 174.254 176.094 0.107 0.000 1.015 93 V CA -1.733 60.647 62.300 0.133 0.000 0.827 93 V CB 1.340 33.278 31.823 0.191 0.000 1.018 93 V HN 0.747 nan 8.190 nan 0.000 0.432 94 P HA 0.075 nan 4.420 nan 0.000 0.260 94 P C 0.546 177.894 177.300 0.079 0.000 1.185 94 P CA 0.982 64.120 63.100 0.063 0.000 0.763 94 P CB 0.774 32.497 31.700 0.038 0.000 0.776 95 A N 3.397 126.289 122.820 0.120 0.000 2.872 95 A HA -0.183 4.137 4.320 0.000 0.000 0.273 95 A C 1.825 179.527 177.584 0.196 0.000 1.442 95 A CA 1.143 53.307 52.037 0.212 0.000 0.801 95 A CB -2.410 16.691 19.000 0.168 0.000 1.031 95 A HN 0.683 nan 8.150 nan 0.000 0.582 96 G N -0.521 108.373 108.800 0.156 0.000 2.507 96 G HA2 -0.329 3.631 3.960 0.000 0.000 0.221 96 G HA3 -0.329 3.631 3.960 0.000 0.000 0.221 96 G C 1.307 176.193 174.900 -0.023 0.000 1.119 96 G CA 1.664 46.866 45.100 0.171 0.000 0.751 96 G HN 0.835 nan 8.290 nan 0.000 0.574 97 K N -0.815 119.531 120.400 -0.090 0.000 2.097 97 K HA -0.093 4.227 4.320 0.000 0.000 0.205 97 K C 2.170 178.601 176.600 -0.281 0.000 1.050 97 K CA 1.130 57.195 56.287 -0.371 0.000 0.938 97 K CB -0.222 32.169 32.500 -0.182 0.000 0.718 97 K HN 0.533 nan 8.250 nan 0.000 0.442 98 W N -0.093 121.184 121.300 -0.039 0.000 2.453 98 W HA -0.077 4.583 4.660 0.000 0.000 0.289 98 W C 1.851 178.321 176.519 -0.083 0.000 1.215 98 W CA 0.194 57.535 57.345 -0.007 0.000 1.297 98 W CB -0.447 29.017 29.460 0.008 0.000 1.113 98 W HN -0.167 nan 8.180 nan 0.000 0.551 99 V N 0.329 120.260 119.914 0.030 0.000 2.214 99 V HA -0.336 3.784 4.120 0.000 0.000 0.244 99 V C 1.913 177.822 176.094 -0.307 0.000 1.045 99 V CA 1.923 64.116 62.300 -0.179 0.000 0.993 99 V CB -1.295 30.321 31.823 -0.346 0.000 0.633 99 V HN 0.034 nan 8.190 nan 0.000 0.449 100 F N -0.809 118.926 119.950 -0.358 0.000 2.095 100 F HA -0.214 4.313 4.527 0.000 0.000 0.298 100 F C 2.348 177.822 175.800 -0.542 0.000 1.104 100 F CA 2.104 59.803 58.000 -0.502 0.000 1.232 100 F CB -0.776 37.796 39.000 -0.713 0.000 0.987 100 F HN 0.124 nan 8.300 nan 0.000 0.475 101 Y N -0.650 119.524 120.300 -0.211 0.000 2.395 101 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 101 Y C 2.544 178.355 175.900 -0.147 0.000 1.123 101 Y CA 0.263 58.206 58.100 -0.262 0.000 1.227 101 Y CB -0.750 37.514 38.460 -0.326 0.000 1.012 101 Y HN 0.051 nan 8.280 nan 0.000 0.552 102 G N 0.111 108.934 108.800 0.037 0.000 2.394 102 G HA2 -0.236 3.725 3.960 0.000 0.000 0.214 102 G HA3 -0.236 3.725 3.960 0.000 0.000 0.214 102 G C 1.503 176.400 174.900 -0.005 0.000 1.176 102 G CA 0.635 45.789 45.100 0.089 0.000 0.786 102 G HN 0.256 nan 8.290 nan 0.000 0.533 103 L N 1.544 122.710 121.223 -0.096 0.000 2.043 103 L HA 0.021 4.361 4.340 0.000 0.000 0.212 103 L C 3.067 179.825 176.870 -0.185 0.000 1.075 103 L CA 2.078 56.838 54.840 -0.133 0.000 0.752 103 L CB -0.732 41.217 42.059 -0.184 0.000 0.891 103 L HN 0.258 nan 8.230 nan 0.000 0.432 104 A N -0.785 121.832 122.820 -0.339 0.000 1.877 104 A HA -0.116 4.205 4.320 0.000 0.000 0.216 104 A C 2.451 179.836 177.584 -0.331 0.000 1.186 104 A CA 1.941 53.572 52.037 -0.676 0.000 0.620 104 A CB -1.194 16.798 19.000 -1.681 0.000 0.822 104 A HN 0.539 nan 8.150 nan 0.000 0.443 105 A N -0.303 122.500 122.820 -0.028 0.000 1.902 105 A HA -0.064 4.256 4.320 0.000 0.000 0.217 105 A C 2.156 179.836 177.584 0.160 0.000 1.181 105 A CA 1.499 53.709 52.037 0.287 0.000 0.623 105 A CB -0.583 18.621 19.000 0.340 0.000 0.818 105 A HN 0.498 nan 8.150 nan 0.000 0.443 106 I N -0.326 120.288 120.570 0.075 0.000 2.113 106 I HA -0.266 3.904 4.170 0.000 0.000 0.238 106 I C 2.409 178.555 176.117 0.048 0.000 1.070 106 I CA 1.293 62.628 61.300 0.057 0.000 1.332 106 I CB -0.314 37.700 38.000 0.023 0.000 1.044 106 I HN 0.298 nan 8.210 nan 0.000 0.402 107 L N -0.038 121.186 121.223 0.001 0.000 2.079 107 L HA -0.233 4.107 4.340 0.000 0.000 0.210 107 L C 2.584 179.484 176.870 0.051 0.000 1.081 107 L CA 1.541 56.380 54.840 -0.003 0.000 0.752 107 L CB -0.960 41.058 42.059 -0.068 0.000 0.896 107 L HN 0.328 nan 8.230 nan 0.000 0.433 108 T N -0.662 113.951 114.554 0.098 0.000 2.708 108 T HA -0.158 4.193 4.350 0.000 0.000 0.266 108 T C 2.021 176.882 174.700 0.268 0.000 1.037 108 T CA 1.206 63.436 62.100 0.216 0.000 1.146 108 T CB -0.213 68.880 68.868 0.374 0.000 0.865 108 T HN 0.042 nan 8.240 nan 0.000 0.435 109 V N 1.237 121.269 119.914 0.197 0.000 2.255 109 V HA -0.175 3.945 4.120 0.000 0.000 0.247 109 V C 2.679 178.847 176.094 0.122 0.000 1.051 109 V CA 1.470 63.861 62.300 0.152 0.000 1.018 109 V CB -0.645 31.247 31.823 0.115 0.000 0.641 109 V HN 0.302 nan 8.190 nan 0.000 0.445 110 V N -0.303 119.670 119.914 0.098 0.000 2.370 110 V HA -0.332 3.788 4.120 0.000 0.000 0.252 110 V C 2.504 178.653 176.094 0.092 0.000 1.068 110 V CA 2.746 65.091 62.300 0.074 0.000 1.061 110 V CB -0.951 30.904 31.823 0.053 0.000 0.656 110 V HN 0.640 nan 8.190 nan 0.000 0.455 111 T N -0.203 114.434 114.554 0.139 0.000 2.812 111 T HA -0.099 4.251 4.350 0.000 0.000 0.264 111 T C 1.841 176.666 174.700 0.209 0.000 1.042 111 T CA 1.347 63.558 62.100 0.185 0.000 1.140 111 T CB -0.250 68.749 68.868 0.220 0.000 0.870 111 T HN 0.286 nan 8.240 nan 0.000 0.445 112 L N 1.321 122.671 121.223 0.211 0.000 2.042 112 L HA 0.022 4.363 4.340 0.000 0.000 0.210 112 L C 2.067 178.921 176.870 -0.028 0.000 1.076 112 L CA 1.512 56.338 54.840 -0.023 0.000 0.749 112 L CB -0.723 41.306 42.059 -0.051 0.000 0.893 112 L HN 0.289 nan 8.230 nan 0.000 0.432 113 I N -0.814 119.769 120.570 0.023 0.000 2.179 113 I HA -0.231 3.940 4.170 0.000 0.000 0.242 113 I C 2.481 178.607 176.117 0.015 0.000 1.088 113 I CA 1.285 62.593 61.300 0.013 0.000 1.357 113 I CB -1.126 36.890 38.000 0.028 0.000 1.051 113 I HN 0.413 nan 8.210 nan 0.000 0.409 114 G N 0.843 109.664 108.800 0.036 0.000 2.440 114 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 114 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 114 G C 1.643 176.557 174.900 0.023 0.000 1.154 114 G CA 1.345 46.468 45.100 0.038 0.000 0.767 114 G HN 0.420 nan 8.290 nan 0.000 0.552 115 V N -0.138 119.784 119.914 0.013 0.000 3.541 115 V HA 0.134 4.254 4.120 0.000 0.000 0.267 115 V C 2.166 178.241 176.094 -0.032 0.000 1.213 115 V CA 1.166 63.459 62.300 -0.012 0.000 1.149 115 V CB 0.023 31.836 31.823 -0.017 0.000 0.822 115 V HN 0.353 nan 8.190 nan 0.000 0.462 116 V N -0.794 119.100 119.914 -0.033 0.000 3.647 116 V HA 0.350 4.470 4.120 0.000 0.000 0.279 116 V C 0.777 176.866 176.094 -0.008 0.000 1.314 116 V CA 0.332 62.617 62.300 -0.025 0.000 1.125 116 V CB -1.960 29.842 31.823 -0.035 0.000 0.907 116 V HN 1.076 nan 8.190 nan 0.000 0.434 117 T N -1.889 112.663 114.554 -0.003 0.000 0.541 117 T HA -0.187 4.163 4.350 0.000 0.000 0.774 117 T C -0.405 174.302 174.700 0.012 0.000 0.992 117 T CA 0.055 62.159 62.100 0.007 0.000 4.077 117 T CB -1.065 67.807 68.868 0.007 0.000 2.303 117 T HN 0.455 nan 8.240 nan 0.000 0.398 118 I N 0.000 120.582 120.570 0.019 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.313 61.300 0.022 0.000 1.566 118 I CB 0.000 38.017 38.000 0.029 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494