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 2aag_1_C DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.523 177.300 0.371 0.000 1.155 1 P CA 0.000 63.174 63.100 0.124 0.000 0.800 1 P CB 0.000 31.810 31.700 0.183 0.000 0.726 2 L N 1.240 122.746 121.223 0.472 0.000 2.356 2 L HA 0.592 4.939 4.340 0.012 0.000 0.277 2 L C -1.485 175.555 176.870 0.285 0.000 0.996 2 L CA -0.857 54.247 54.840 0.440 0.000 0.822 2 L CB 1.475 43.796 42.059 0.436 0.000 1.256 2 L HN 0.362 nan 8.230 nan 0.000 0.413 3 L N 5.535 126.912 121.223 0.257 0.000 2.319 3 L HA 0.423 4.770 4.340 0.012 0.000 0.281 3 L C -0.408 176.516 176.870 0.089 0.000 1.005 3 L CA -0.098 54.807 54.840 0.108 0.000 0.828 3 L CB 1.540 43.708 42.059 0.182 0.000 1.227 3 L HN 0.444 nan 8.230 nan 0.000 0.415 4 K N 4.217 124.585 120.400 -0.054 0.000 2.339 4 K HA 0.534 4.861 4.320 0.012 0.000 0.264 4 K C -1.260 175.276 176.600 -0.106 0.000 0.986 4 K CA -0.451 55.856 56.287 0.033 0.000 0.866 4 K CB 1.403 33.931 32.500 0.048 0.000 1.103 4 K HN 0.162 nan 8.250 nan 0.000 0.441 5 F N 1.546 121.533 119.950 0.060 0.000 2.421 5 F HA 0.268 4.807 4.527 0.020 0.000 0.337 5 F C 0.463 176.275 175.800 0.019 0.000 1.105 5 F CA -0.537 57.486 58.000 0.039 0.000 1.049 5 F CB 1.242 40.260 39.000 0.030 0.000 1.139 5 F HN 0.326 nan 8.300 nan 0.000 0.479 6 D N 4.781 125.271 120.400 0.150 0.000 2.502 6 D HA 0.561 5.208 4.640 0.012 0.000 0.249 6 D C -0.756 175.568 176.300 0.039 0.000 1.092 6 D CA -0.204 53.869 54.000 0.121 0.000 0.839 6 D CB 2.244 43.080 40.800 0.059 0.000 1.264 6 D HN 0.495 nan 8.370 nan 0.000 0.511 7 L N -1.723 119.513 121.223 0.021 0.000 2.359 7 L HA 0.663 5.010 4.340 0.012 0.000 0.256 7 L C -0.971 175.811 176.870 -0.147 0.000 1.026 7 L CA -1.072 53.723 54.840 -0.076 0.000 0.828 7 L CB 1.301 43.364 42.059 0.008 0.000 1.406 7 L HN -0.017 nan 8.230 nan 0.000 0.413 8 F N 0.089 120.080 119.950 0.068 0.000 2.382 8 F HA 0.428 4.963 4.527 0.014 0.000 0.331 8 F C 0.263 176.074 175.800 0.018 0.000 1.121 8 F CA 0.095 58.134 58.000 0.064 0.000 1.183 8 F CB 0.241 39.295 39.000 0.090 0.000 1.207 8 F HN 0.283 nan 8.300 nan 0.000 0.555 9 Y N 0.583 121.050 120.300 0.278 0.000 2.683 9 Y HA 0.328 4.887 4.550 0.014 0.000 0.340 9 Y C 1.231 177.209 175.900 0.129 0.000 1.245 9 Y CA 1.256 59.445 58.100 0.148 0.000 1.485 9 Y CB 0.286 38.811 38.460 0.109 0.000 1.328 9 Y HN 0.716 nan 8.280 nan 0.000 0.603 10 G N 1.572 110.536 108.800 0.273 0.000 3.511 10 G HA2 -0.106 3.861 3.960 0.012 0.000 0.218 10 G HA3 -0.106 3.861 3.960 0.012 0.000 0.218 10 G C 0.063 175.030 174.900 0.113 0.000 1.001 10 G CA -0.782 44.417 45.100 0.165 0.000 0.877 10 G HN 0.461 nan 8.290 nan 0.000 0.450 11 R N 1.800 122.362 120.500 0.104 0.000 2.531 11 R HA 0.532 4.879 4.340 0.012 0.000 0.273 11 R C 0.908 177.243 176.300 0.057 0.000 1.070 11 R CA 0.430 56.568 56.100 0.063 0.000 1.112 11 R CB 0.700 31.024 30.300 0.041 0.000 1.049 11 R HN 0.364 nan 8.270 nan 0.000 0.508 12 T N -1.567 113.008 114.554 0.036 0.000 2.813 12 T HA 0.029 4.386 4.350 0.012 0.000 0.297 12 T C 0.634 175.343 174.700 0.015 0.000 1.036 12 T CA -0.807 61.310 62.100 0.027 0.000 1.044 12 T CB 0.712 69.590 68.868 0.017 0.000 0.993 12 T HN 0.402 nan 8.240 nan 0.000 0.535 13 D N 0.980 121.387 120.400 0.012 0.000 2.182 13 D HA -0.040 4.607 4.640 0.012 0.000 0.201 13 D C 2.269 178.559 176.300 -0.016 0.000 0.986 13 D CA 1.558 55.556 54.000 -0.003 0.000 0.847 13 D CB -0.666 40.134 40.800 -0.001 0.000 0.942 13 D HN 0.749 nan 8.370 nan 0.000 0.467 14 A N 0.448 123.261 122.820 -0.010 0.000 1.902 14 A HA -0.239 4.088 4.320 0.012 0.000 0.217 14 A C 2.092 179.664 177.584 -0.021 0.000 1.181 14 A CA 1.416 53.444 52.037 -0.015 0.000 0.623 14 A CB -0.553 18.442 19.000 -0.009 0.000 0.818 14 A HN 0.228 nan 8.150 nan 0.000 0.443 15 Q N -0.617 119.174 119.800 -0.014 0.000 2.124 15 Q HA -0.089 4.258 4.340 0.012 0.000 0.202 15 Q C 2.021 177.998 176.000 -0.037 0.000 0.977 15 Q CA 1.428 57.221 55.803 -0.016 0.000 0.850 15 Q CB -0.297 28.441 28.738 -0.000 0.000 0.901 15 Q HN 0.751 nan 8.270 nan 0.000 0.429 16 I N 0.763 121.306 120.570 -0.044 0.000 2.179 16 I HA -0.294 3.883 4.170 0.012 0.000 0.242 16 I C 2.513 178.558 176.117 -0.119 0.000 1.088 16 I CA 1.143 62.391 61.300 -0.087 0.000 1.357 16 I CB -0.269 37.685 38.000 -0.076 0.000 1.051 16 I HN 0.151 nan 8.210 nan 0.000 0.409 17 K N 0.578 120.927 120.400 -0.084 0.000 2.097 17 K HA -0.221 4.106 4.320 0.012 0.000 0.206 17 K C 2.337 178.890 176.600 -0.078 0.000 1.049 17 K CA 1.803 58.039 56.287 -0.085 0.000 0.933 17 K CB -0.078 32.388 32.500 -0.056 0.000 0.717 17 K HN 0.225 nan 8.250 nan 0.000 0.442 18 S N 0.874 116.538 115.700 -0.059 0.000 2.371 18 S HA -0.114 4.363 4.470 0.012 0.000 0.224 18 S C 1.977 176.546 174.600 -0.052 0.000 1.029 18 S CA 0.746 58.921 58.200 -0.042 0.000 0.978 18 S CB -0.317 62.867 63.200 -0.026 0.000 0.833 18 S HN 0.449 nan 8.310 nan 0.000 0.466 19 L N 1.021 122.197 121.223 -0.079 0.000 1.990 19 L HA -0.125 4.222 4.340 0.012 0.000 0.213 19 L C 2.380 179.149 176.870 -0.170 0.000 1.072 19 L CA 1.997 56.774 54.840 -0.106 0.000 0.755 19 L CB -0.559 41.413 42.059 -0.145 0.000 0.889 19 L HN 0.436 nan 8.230 nan 0.000 0.432 20 L N -0.417 120.644 121.223 -0.270 0.000 2.046 20 L HA -0.265 4.082 4.340 0.012 0.000 0.208 20 L C 2.318 179.161 176.870 -0.045 0.000 1.077 20 L CA 1.452 56.121 54.840 -0.285 0.000 0.747 20 L CB -0.870 41.016 42.059 -0.288 0.000 0.896 20 L HN 0.298 nan 8.230 nan 0.000 0.432 21 D N 0.358 120.740 120.400 -0.030 0.000 2.097 21 D HA -0.163 4.484 4.640 0.012 0.000 0.195 21 D C 2.258 178.606 176.300 0.080 0.000 0.989 21 D CA 1.598 55.621 54.000 0.038 0.000 0.827 21 D CB -0.121 40.684 40.800 0.007 0.000 0.966 21 D HN 0.320 nan 8.370 nan 0.000 0.456 22 A N 0.958 123.804 122.820 0.044 0.000 1.877 22 A HA -0.034 4.293 4.320 0.012 0.000 0.216 22 A C 2.308 179.948 177.584 0.094 0.000 1.186 22 A CA 2.300 54.367 52.037 0.051 0.000 0.620 22 A CB -0.779 18.237 19.000 0.027 0.000 0.822 22 A HN 0.237 nan 8.150 nan 0.000 0.443 23 A N -1.045 121.867 122.820 0.154 0.000 1.902 23 A HA -0.156 4.171 4.320 0.012 0.000 0.217 23 A C 2.036 179.794 177.584 0.289 0.000 1.181 23 A CA 2.118 54.318 52.037 0.272 0.000 0.623 23 A CB -0.870 18.452 19.000 0.537 0.000 0.818 23 A HN 0.749 nan 8.150 nan 0.000 0.443 24 H N -0.196 118.966 119.070 0.155 0.000 2.321 24 H HA -0.037 4.525 4.556 0.011 0.000 0.300 24 H C 2.193 177.554 175.328 0.055 0.000 1.087 24 H CA 1.952 58.061 56.048 0.101 0.000 1.319 24 H CB -0.735 29.056 29.762 0.050 0.000 1.379 24 H HN 0.319 nan 8.280 nan 0.000 0.501 25 G N 0.074 108.866 108.800 -0.014 0.000 2.513 25 G HA2 -0.347 3.620 3.960 0.012 0.000 0.219 25 G HA3 -0.347 3.620 3.960 0.012 0.000 0.219 25 G C 1.938 176.791 174.900 -0.079 0.000 1.160 25 G CA 1.479 46.533 45.100 -0.078 0.000 0.767 25 G HN 0.651 nan 8.290 nan 0.000 0.571 26 A N 0.184 123.006 122.820 0.003 0.000 1.902 26 A HA 0.026 4.353 4.320 0.012 0.000 0.217 26 A C 2.317 179.929 177.584 0.047 0.000 1.181 26 A CA 2.116 54.174 52.037 0.035 0.000 0.623 26 A CB -0.394 18.633 19.000 0.045 0.000 0.818 26 A HN 0.374 nan 8.150 nan 0.000 0.443 27 M N 0.119 119.729 119.600 0.017 0.000 2.132 27 M HA -0.079 4.408 4.480 0.012 0.000 0.263 27 M C 1.973 178.027 176.300 -0.410 0.000 1.065 27 M CA 1.739 56.786 55.300 -0.422 0.000 1.122 27 M CB -0.748 31.625 32.600 -0.379 0.000 1.365 27 M HN 0.210 nan 8.290 nan 0.000 0.411 28 V N 1.184 120.908 119.914 -0.318 0.000 2.343 28 V HA -0.269 3.858 4.120 0.012 0.000 0.247 28 V C 1.959 177.969 176.094 -0.140 0.000 1.051 28 V CA 2.012 64.165 62.300 -0.244 0.000 1.036 28 V CB -0.940 30.692 31.823 -0.317 0.000 0.654 28 V HN 0.377 nan 8.190 nan 0.000 0.451 29 D N 0.494 120.819 120.400 -0.125 0.000 2.097 29 D HA -0.110 4.537 4.640 0.012 0.000 0.195 29 D C 2.206 178.475 176.300 -0.051 0.000 0.989 29 D CA 1.736 55.695 54.000 -0.068 0.000 0.827 29 D CB -0.305 40.465 40.800 -0.050 0.000 0.966 29 D HN 0.445 nan 8.370 nan 0.000 0.456 30 A N -0.090 122.672 122.820 -0.098 0.000 1.929 30 A HA -0.076 4.251 4.320 0.012 0.000 0.216 30 A C 1.573 179.234 177.584 0.129 0.000 1.176 30 A CA 0.872 52.877 52.037 -0.054 0.000 0.628 30 A CB -0.407 18.508 19.000 -0.141 0.000 0.816 30 A HN 0.131 nan 8.150 nan 0.000 0.444 31 F N -1.181 118.715 119.950 -0.091 0.000 2.731 31 F HA 0.348 4.879 4.527 0.006 0.000 0.298 31 F C 1.900 177.644 175.800 -0.094 0.000 1.106 31 F CA -0.284 57.646 58.000 -0.118 0.000 1.329 31 F CB -0.715 38.178 39.000 -0.178 0.000 1.100 31 F HN 0.345 nan 8.300 nan 0.000 0.592 32 G N 1.301 110.154 108.800 0.089 0.000 2.179 32 G HA2 -0.227 3.740 3.960 0.012 0.000 0.257 32 G HA3 -0.227 3.740 3.960 0.012 0.000 0.257 32 G C 0.314 175.225 174.900 0.017 0.000 1.010 32 G CA 0.325 45.444 45.100 0.031 0.000 0.736 32 G HN 0.467 nan 8.290 nan 0.000 0.513 33 V N -2.672 117.257 119.914 0.024 0.000 3.083 33 V HA 0.781 4.908 4.120 0.012 0.000 0.306 33 V C -1.118 174.969 176.094 -0.011 0.000 1.077 33 V CA -2.175 60.131 62.300 0.010 0.000 1.073 33 V CB 0.646 32.485 31.823 0.027 0.000 1.081 33 V HN 0.090 nan 8.190 nan 0.000 0.474 34 P HA 0.207 nan 4.420 nan 0.000 0.267 34 P C 0.634 177.933 177.300 -0.003 0.000 1.200 34 P CA 0.510 63.601 63.100 -0.015 0.000 0.772 34 P CB 0.611 32.294 31.700 -0.028 0.000 0.855 35 A N 3.112 125.935 122.820 0.005 0.000 2.019 35 A HA -0.199 4.128 4.320 0.012 0.000 0.219 35 A C 1.337 179.003 177.584 0.137 0.000 1.164 35 A CA 1.720 53.792 52.037 0.060 0.000 0.644 35 A CB -1.111 17.913 19.000 0.041 0.000 0.805 35 A HN 0.712 nan 8.150 nan 0.000 0.449 36 N N -0.409 118.305 118.700 0.022 0.000 2.314 36 N HA 0.041 4.788 4.740 0.012 0.000 0.200 36 N C -0.258 175.178 175.510 -0.123 0.000 1.135 36 N CA 0.272 53.290 53.050 -0.054 0.000 0.835 36 N CB -0.300 38.143 38.487 -0.074 0.000 0.989 36 N HN 0.204 nan 8.380 nan 0.000 0.478 37 D N 1.224 121.602 120.400 -0.038 0.000 2.608 37 D HA 0.055 4.702 4.640 0.012 0.000 0.224 37 D C -0.720 175.577 176.300 -0.004 0.000 1.123 37 D CA -0.078 53.912 54.000 -0.017 0.000 1.030 37 D CB -0.264 40.558 40.800 0.037 0.000 1.093 37 D HN 0.215 nan 8.370 nan 0.000 0.497 38 R N 2.613 122.829 120.500 -0.474 0.000 2.435 38 R HA 0.324 4.671 4.340 0.012 0.000 0.308 38 R C -1.572 174.257 176.300 -0.785 0.000 0.975 38 R CA -0.658 55.160 56.100 -0.470 0.000 0.867 38 R CB 0.470 30.388 30.300 -0.637 0.000 1.171 38 R HN 0.077 nan 8.270 nan 0.000 0.470 39 Y N 2.652 123.020 120.300 0.113 0.000 2.317 39 Y HA 0.312 4.868 4.550 0.011 0.000 0.325 39 Y C -0.664 175.351 175.900 0.192 0.000 1.066 39 Y CA -0.649 57.550 58.100 0.165 0.000 1.203 39 Y CB 2.170 40.788 38.460 0.263 0.000 1.127 39 Y HN 0.418 nan 8.280 nan 0.000 0.451 40 Q N 1.699 121.650 119.800 0.251 0.000 2.315 40 Q HA 0.688 5.035 4.340 0.012 0.000 0.273 40 Q C -0.838 175.302 176.000 0.233 0.000 1.053 40 Q CA -1.047 54.930 55.803 0.290 0.000 0.817 40 Q CB 3.280 32.172 28.738 0.257 0.000 1.326 40 Q HN 0.671 nan 8.270 nan 0.000 0.423 41 T N -2.052 112.667 114.554 0.276 0.000 2.916 41 T HA 0.813 5.170 4.350 0.012 0.000 0.292 41 T C -0.645 174.196 174.700 0.236 0.000 1.055 41 T CA -0.699 61.516 62.100 0.191 0.000 1.009 41 T CB 1.517 70.473 68.868 0.147 0.000 1.118 41 T HN 0.270 nan 8.240 nan 0.000 0.497 42 V N 1.540 121.525 119.914 0.118 0.000 2.638 42 V HA 0.651 4.778 4.120 0.012 0.000 0.306 42 V C -0.429 175.663 176.094 -0.003 0.000 1.052 42 V CA -0.794 61.556 62.300 0.083 0.000 0.885 42 V CB 2.135 33.947 31.823 -0.017 0.000 0.999 42 V HN 1.103 nan 8.190 nan 0.000 0.424 43 S N 4.039 119.717 115.700 -0.037 0.000 2.478 43 S HA 0.526 5.003 4.470 0.012 0.000 0.312 43 S C -0.658 173.708 174.600 -0.389 0.000 1.094 43 S CA -0.699 57.377 58.200 -0.206 0.000 1.081 43 S CB 1.434 64.526 63.200 -0.179 0.000 1.007 43 S HN 0.743 nan 8.310 nan 0.000 0.475 44 Q N 2.588 122.051 119.800 -0.561 0.000 2.230 44 Q HA 0.422 4.769 4.340 0.012 0.000 0.253 44 Q C -0.743 174.676 176.000 -0.969 0.000 0.919 44 Q CA -0.603 54.722 55.803 -0.797 0.000 0.908 44 Q CB 1.162 29.206 28.738 -1.156 0.000 1.245 44 Q HN 0.643 nan 8.270 nan 0.000 0.437 45 H N 1.247 120.075 119.070 -0.403 0.000 2.572 45 H HA 0.385 4.949 4.556 0.013 0.000 0.359 45 H C -0.374 175.153 175.328 0.332 0.000 1.134 45 H CA -0.692 55.328 56.048 -0.047 0.000 1.187 45 H CB 1.578 31.273 29.762 -0.112 0.000 1.597 45 H HN 0.415 nan 8.280 nan 0.000 0.524 46 R N 1.845 122.666 120.500 0.535 0.000 2.707 46 R HA 0.087 4.434 4.340 0.012 0.000 0.270 46 R C -1.462 175.105 176.300 0.445 0.000 1.083 46 R CA -1.373 55.009 56.100 0.469 0.000 1.182 46 R CB 0.170 30.651 30.300 0.301 0.000 1.084 46 R HN 0.365 nan 8.270 nan 0.000 0.528 47 P HA -0.181 nan 4.420 nan 0.000 0.217 47 P C 0.993 178.382 177.300 0.148 0.000 1.151 47 P CA 1.529 64.634 63.100 0.008 0.000 0.849 47 P CB 0.017 31.669 31.700 -0.079 0.000 0.787 48 G N -0.748 108.143 108.800 0.151 0.000 2.653 48 G HA2 -0.192 3.775 3.960 0.012 0.000 0.212 48 G HA3 -0.192 3.775 3.960 0.012 0.000 0.212 48 G C 1.014 176.011 174.900 0.162 0.000 1.138 48 G CA 0.413 45.593 45.100 0.134 0.000 0.782 48 G HN 0.350 nan 8.290 nan 0.000 0.535 49 E N -1.002 119.343 120.200 0.241 0.000 2.601 49 E HA 0.300 4.657 4.350 0.012 0.000 0.219 49 E C 0.101 176.680 176.600 -0.034 0.000 0.964 49 E CA -0.078 56.411 56.400 0.149 0.000 1.050 49 E CB 0.661 30.515 29.700 0.256 0.000 1.068 49 E HN 0.315 nan 8.360 nan 0.000 0.496 50 M N 1.197 120.827 119.600 0.049 0.000 2.446 50 M HA 0.410 4.897 4.480 0.012 0.000 0.294 50 M C -1.262 175.103 176.300 0.109 0.000 1.158 50 M CA -0.876 54.355 55.300 -0.114 0.000 0.899 50 M CB 3.175 35.479 32.600 -0.494 0.000 1.687 50 M HN -0.280 nan 8.290 nan 0.000 0.455 51 V N 4.331 124.266 119.914 0.036 0.000 2.443 51 V HA 0.563 4.690 4.120 0.012 0.000 0.293 51 V C -0.942 175.175 176.094 0.039 0.000 1.021 51 V CA -0.486 61.857 62.300 0.072 0.000 0.848 51 V CB 1.951 33.801 31.823 0.046 0.000 0.998 51 V HN 0.703 nan 8.190 nan 0.000 0.424 52 L N 5.139 126.403 121.223 0.068 0.000 2.415 52 L HA 0.559 4.906 4.340 0.012 0.000 0.268 52 L C 0.320 177.225 176.870 0.058 0.000 0.984 52 L CA -0.186 54.681 54.840 0.045 0.000 0.853 52 L CB 1.888 43.971 42.059 0.040 0.000 1.215 52 L HN 0.619 nan 8.230 nan 0.000 0.419 53 E N 1.521 121.745 120.200 0.041 0.000 3.769 53 E HA 0.214 4.571 4.350 0.012 0.000 0.318 53 E C -0.351 176.279 176.600 0.049 0.000 0.894 53 E CA -0.300 56.123 56.400 0.039 0.000 1.973 53 E CB 0.737 30.449 29.700 0.020 0.000 1.858 53 E HN 0.674 nan 8.360 nan 0.000 0.628 54 D N -1.677 118.733 120.400 0.017 0.000 2.530 54 D HA 0.026 4.673 4.640 0.012 0.000 0.253 54 D C -0.357 175.893 176.300 -0.083 0.000 1.338 54 D CA 0.082 54.080 54.000 -0.003 0.000 0.806 54 D CB 0.052 40.825 40.800 -0.045 0.000 1.160 54 D HN 0.353 nan 8.370 nan 0.000 0.514 55 T N 0.572 115.095 114.554 -0.051 0.000 4.093 55 T HA -0.104 4.253 4.350 0.012 0.000 0.334 55 T C 1.316 175.957 174.700 -0.098 0.000 0.773 55 T CA 1.578 63.641 62.100 -0.061 0.000 1.900 55 T CB -1.973 66.865 68.868 -0.050 0.000 1.911 55 T HN 1.247 nan 8.240 nan 0.000 0.844 56 G N -0.338 108.395 108.800 -0.111 0.000 2.153 56 G HA2 -0.334 3.633 3.960 0.012 0.000 0.252 56 G HA3 -0.334 3.633 3.960 0.012 0.000 0.252 56 G C 0.661 175.448 174.900 -0.188 0.000 0.994 56 G CA 0.413 45.442 45.100 -0.118 0.000 0.698 56 G HN 0.673 nan 8.290 nan 0.000 0.521 57 L N 0.144 121.169 121.223 -0.331 0.000 2.552 57 L HA 0.370 4.717 4.340 0.012 0.000 0.227 57 L C 2.081 178.613 176.870 -0.564 0.000 1.146 57 L CA 0.839 55.360 54.840 -0.531 0.000 0.858 57 L CB -0.070 41.432 42.059 -0.929 0.000 0.969 57 L HN 1.068 nan 8.230 nan 0.000 0.451 58 G N -0.605 107.977 108.800 -0.364 0.000 2.291 58 G HA2 -0.278 3.689 3.960 0.012 0.000 0.271 58 G HA3 -0.278 3.689 3.960 0.012 0.000 0.271 58 G C -0.525 174.380 174.900 0.008 0.000 1.099 58 G CA -0.507 44.500 45.100 -0.156 0.000 0.919 58 G HN 0.134 nan 8.290 nan 0.000 0.496 59 Y N -0.388 119.911 120.300 -0.001 0.000 2.328 59 Y HA 0.535 5.087 4.550 0.003 0.000 0.337 59 Y C 1.186 177.089 175.900 0.005 0.000 0.966 59 Y CA -1.178 56.922 58.100 -0.000 0.000 1.136 59 Y CB 1.608 40.066 38.460 -0.005 0.000 1.170 59 Y HN 1.217 nan 8.280 nan 0.000 0.470 60 G N 3.028 111.914 108.800 0.143 0.000 2.182 60 G HA2 -0.218 3.749 3.960 0.012 0.000 0.248 60 G HA3 -0.218 3.749 3.960 0.012 0.000 0.248 60 G C -0.201 174.748 174.900 0.083 0.000 1.042 60 G CA -0.663 44.500 45.100 0.105 0.000 0.775 60 G HN 0.420 nan 8.290 nan 0.000 0.501 61 R N 0.471 121.022 120.500 0.085 0.000 2.265 61 R HA 0.651 4.998 4.340 0.012 0.000 0.319 61 R C 0.500 176.843 176.300 0.071 0.000 1.006 61 R CA 0.230 56.380 56.100 0.082 0.000 0.880 61 R CB 1.549 31.910 30.300 0.102 0.000 1.077 61 R HN 0.648 nan 8.270 nan 0.000 0.454 62 S N 0.021 115.766 115.700 0.076 0.000 2.798 62 S HA 0.185 4.662 4.470 0.012 0.000 0.312 62 S C 1.099 175.756 174.600 0.095 0.000 1.122 62 S CA -0.337 57.899 58.200 0.059 0.000 0.949 62 S CB 1.411 64.638 63.200 0.045 0.000 1.235 62 S HN 0.557 nan 8.310 nan 0.000 0.552 63 S N -0.351 115.374 115.700 0.041 0.000 2.547 63 S HA 0.061 4.538 4.470 0.012 0.000 0.235 63 S C 1.484 176.224 174.600 0.232 0.000 0.980 63 S CA 0.419 58.645 58.200 0.044 0.000 0.941 63 S CB -0.865 62.284 63.200 -0.083 0.000 0.763 63 S HN 1.128 nan 8.310 nan 0.000 0.532 64 A N 0.900 123.814 122.820 0.157 0.000 2.251 64 A HA 0.435 4.762 4.320 0.012 0.000 0.209 64 A C 0.861 178.529 177.584 0.140 0.000 1.187 64 A CA -0.099 52.022 52.037 0.140 0.000 0.823 64 A CB -0.480 18.568 19.000 0.079 0.000 0.846 64 A HN 0.481 nan 8.150 nan 0.000 0.486 65 V N 1.100 121.121 119.914 0.178 0.000 2.720 65 V HA 0.179 4.306 4.120 0.012 0.000 0.307 65 V C -0.273 175.864 176.094 0.071 0.000 1.071 65 V CA 0.617 62.988 62.300 0.119 0.000 1.199 65 V CB 0.977 32.887 31.823 0.144 0.000 0.900 65 V HN 0.187 nan 8.190 nan 0.000 0.494 66 V N 7.833 127.776 119.914 0.050 0.000 2.448 66 V HA 0.429 4.556 4.120 0.012 0.000 0.295 66 V C -0.280 175.829 176.094 0.024 0.000 1.025 66 V CA -0.683 61.656 62.300 0.065 0.000 0.859 66 V CB 1.425 33.326 31.823 0.129 0.000 0.988 66 V HN 0.801 nan 8.190 nan 0.000 0.431 67 L N 6.559 127.781 121.223 -0.001 0.000 2.287 67 L HA 0.734 5.081 4.340 0.012 0.000 0.287 67 L C -0.916 175.920 176.870 -0.056 0.000 1.022 67 L CA -0.227 54.590 54.840 -0.039 0.000 0.814 67 L CB 1.336 43.352 42.059 -0.072 0.000 1.217 67 L HN 0.639 nan 8.230 nan 0.000 0.420 68 L N 4.732 125.895 121.223 -0.101 0.000 2.341 68 L HA 0.715 5.062 4.340 0.012 0.000 0.278 68 L C -0.567 176.230 176.870 -0.122 0.000 1.005 68 L CA 0.269 54.967 54.840 -0.236 0.000 0.818 68 L CB 2.066 43.953 42.059 -0.287 0.000 1.259 68 L HN 0.682 nan 8.230 nan 0.000 0.418 69 T N 4.486 118.968 114.554 -0.120 0.000 2.807 69 T HA 0.655 5.012 4.350 0.012 0.000 0.279 69 T C -0.838 173.865 174.700 0.004 0.000 0.993 69 T CA -0.365 61.721 62.100 -0.024 0.000 0.970 69 T CB 1.445 70.307 68.868 -0.010 0.000 0.950 69 T HN 0.385 nan 8.240 nan 0.000 0.441 70 V N 4.961 124.921 119.914 0.078 0.000 2.495 70 V HA 0.525 4.652 4.120 0.012 0.000 0.298 70 V C -0.192 175.989 176.094 0.144 0.000 1.031 70 V CA -0.867 61.508 62.300 0.125 0.000 0.871 70 V CB 1.537 33.465 31.823 0.175 0.000 0.988 70 V HN 0.789 nan 8.190 nan 0.000 0.432 71 I N 3.646 124.332 120.570 0.194 0.000 2.354 71 I HA 0.628 4.805 4.170 0.012 0.000 0.292 71 I C 0.092 176.446 176.117 0.396 0.000 0.989 71 I CA 0.095 61.535 61.300 0.233 0.000 1.188 71 I CB 1.762 39.855 38.000 0.156 0.000 1.342 71 I HN 0.656 nan 8.210 nan 0.000 0.457 72 S N 5.708 121.597 115.700 0.315 0.000 2.541 72 S HA 0.521 4.998 4.470 0.012 0.000 0.271 72 S C -0.380 174.325 174.600 0.175 0.000 1.133 72 S CA -0.841 57.498 58.200 0.231 0.000 0.876 72 S CB 1.537 64.723 63.200 -0.022 0.000 1.105 72 S HN 0.575 nan 8.310 nan 0.000 0.470 73 R N 1.667 122.217 120.500 0.083 0.000 2.924 73 R HA 0.178 4.525 4.340 0.012 0.000 0.272 73 R C -2.365 173.846 176.300 -0.148 0.000 1.012 73 R CA -0.867 55.203 56.100 -0.051 0.000 1.171 73 R CB -0.416 29.721 30.300 -0.270 0.000 1.086 73 R HN 0.431 nan 8.270 nan 0.000 0.489 74 P HA 0.030 nan 4.420 nan 0.000 0.266 74 P C -0.740 176.418 177.300 -0.237 0.000 1.195 74 P CA 0.525 63.534 63.100 -0.152 0.000 0.768 74 P CB 0.666 32.302 31.700 -0.107 0.000 0.838 75 R N 0.974 121.321 120.500 -0.256 0.000 2.795 75 R HA 0.431 4.778 4.340 0.012 0.000 0.275 75 R C -0.021 176.174 176.300 -0.175 0.000 0.981 75 R CA -0.818 55.087 56.100 -0.324 0.000 0.917 75 R CB 1.507 31.445 30.300 -0.603 0.000 1.202 75 R HN 0.541 nan 8.270 nan 0.000 0.469 76 S N -0.357 115.266 115.700 -0.128 0.000 2.584 76 S HA 0.003 4.480 4.470 0.012 0.000 0.270 76 S C 1.177 175.751 174.600 -0.043 0.000 1.346 76 S CA -0.331 57.829 58.200 -0.067 0.000 1.018 76 S CB 1.173 64.347 63.200 -0.044 0.000 0.899 76 S HN 0.695 nan 8.310 nan 0.000 0.542 77 E N 1.108 121.298 120.200 -0.016 0.000 2.114 77 E HA -0.276 4.081 4.350 0.012 0.000 0.199 77 E C 1.562 178.168 176.600 0.010 0.000 1.008 77 E CA 1.997 58.403 56.400 0.009 0.000 0.810 77 E CB -0.199 29.514 29.700 0.021 0.000 0.739 77 E HN 0.857 nan 8.360 nan 0.000 0.456 78 E N 0.164 120.368 120.200 0.007 0.000 2.150 78 E HA -0.173 4.184 4.350 0.012 0.000 0.193 78 E C 2.085 178.696 176.600 0.018 0.000 0.985 78 E CA 1.032 57.440 56.400 0.013 0.000 0.814 78 E CB -0.011 29.697 29.700 0.013 0.000 0.752 78 E HN 0.326 nan 8.360 nan 0.000 0.466 79 Q N 0.315 120.132 119.800 0.028 0.000 2.079 79 Q HA -0.123 4.224 4.340 0.012 0.000 0.200 79 Q C 1.865 177.963 176.000 0.163 0.000 0.974 79 Q CA 1.196 57.064 55.803 0.108 0.000 0.840 79 Q CB 0.026 28.822 28.738 0.097 0.000 0.898 79 Q HN 0.171 nan 8.270 nan 0.000 0.430 80 K N -0.189 120.238 120.400 0.045 0.000 2.025 80 K HA -0.096 4.231 4.320 0.012 0.000 0.207 80 K C 2.069 178.344 176.600 -0.542 0.000 1.049 80 K CA 1.170 57.375 56.287 -0.136 0.000 0.933 80 K CB -0.135 32.306 32.500 -0.098 0.000 0.714 80 K HN -0.014 nan 8.250 nan 0.000 0.438 81 V N 1.251 121.036 119.914 -0.216 0.000 2.332 81 V HA -0.346 3.781 4.120 0.012 0.000 0.248 81 V C 2.379 178.415 176.094 -0.097 0.000 1.055 81 V CA 1.673 63.917 62.300 -0.093 0.000 1.038 81 V CB -0.436 31.411 31.823 0.039 0.000 0.651 81 V HN 0.472 nan 8.190 nan 0.000 0.450 82 C N -0.896 118.371 119.300 -0.056 0.000 2.446 82 C HA -0.123 4.344 4.460 0.012 0.000 0.277 82 C C 2.537 177.495 174.990 -0.053 0.000 1.275 82 C CA 0.905 59.908 59.018 -0.025 0.000 1.727 82 C CB -1.143 26.605 27.740 0.013 0.000 2.010 82 C HN 0.673 nan 8.230 nan 0.000 0.486 83 F N 1.293 121.089 119.950 -0.256 0.000 2.095 83 F HA -0.184 4.345 4.527 0.003 0.000 0.298 83 F C 2.148 177.845 175.800 -0.171 0.000 1.104 83 F CA 1.672 59.477 58.000 -0.326 0.000 1.232 83 F CB -0.979 37.724 39.000 -0.496 0.000 0.987 83 F HN 0.286 nan 8.300 nan 0.000 0.475 84 Y N 0.679 120.840 120.300 -0.232 0.000 2.207 84 Y HA -0.185 4.374 4.550 0.014 0.000 0.287 84 Y C 2.464 178.197 175.900 -0.279 0.000 1.156 84 Y CA 1.462 59.354 58.100 -0.347 0.000 1.182 84 Y CB -1.410 36.974 38.460 -0.126 0.000 0.979 84 Y HN 0.096 nan 8.280 nan 0.000 0.521 85 K N -0.765 119.614 120.400 -0.035 0.000 2.057 85 K HA -0.111 4.216 4.320 0.012 0.000 0.206 85 K C 1.909 178.454 176.600 -0.091 0.000 1.050 85 K CA 0.830 57.089 56.287 -0.047 0.000 0.935 85 K CB -0.329 32.161 32.500 -0.017 0.000 0.715 85 K HN 0.081 nan 8.250 nan 0.000 0.439 86 L N 0.793 121.945 121.223 -0.119 0.000 2.046 86 L HA -0.136 4.211 4.340 0.012 0.000 0.208 86 L C 2.132 178.914 176.870 -0.147 0.000 1.077 86 L CA 1.297 56.073 54.840 -0.106 0.000 0.747 86 L CB -0.926 41.086 42.059 -0.077 0.000 0.896 86 L HN 0.168 nan 8.230 nan 0.000 0.432 87 L N -0.470 120.575 121.223 -0.297 0.000 1.970 87 L HA -0.236 4.111 4.340 0.012 0.000 0.212 87 L C 2.654 179.432 176.870 -0.154 0.000 1.071 87 L CA 2.599 57.260 54.840 -0.299 0.000 0.751 87 L CB -1.027 40.664 42.059 -0.613 0.000 0.889 87 L HN 0.526 nan 8.230 nan 0.000 0.432 88 T N -3.636 110.831 114.554 -0.145 0.000 2.821 88 T HA -0.052 4.305 4.350 0.012 0.000 0.267 88 T C 1.982 176.642 174.700 -0.066 0.000 1.046 88 T CA 0.797 62.841 62.100 -0.094 0.000 1.139 88 T CB -1.513 67.296 68.868 -0.098 0.000 0.871 88 T HN 0.412 nan 8.240 nan 0.000 0.454 89 G N 1.649 110.410 108.800 -0.066 0.000 2.491 89 G HA2 -0.060 3.907 3.960 0.012 0.000 0.218 89 G HA3 -0.060 3.907 3.960 0.012 0.000 0.218 89 G C 1.915 176.794 174.900 -0.035 0.000 1.180 89 G CA 1.088 46.161 45.100 -0.045 0.000 0.774 89 G HN 0.757 nan 8.290 nan 0.000 0.562 90 A N 0.332 123.130 122.820 -0.037 0.000 1.897 90 A HA 0.194 4.521 4.320 0.012 0.000 0.215 90 A C 2.449 180.027 177.584 -0.011 0.000 1.181 90 A CA 1.129 53.155 52.037 -0.019 0.000 0.620 90 A CB -0.359 18.635 19.000 -0.011 0.000 0.821 90 A HN 0.338 nan 8.150 nan 0.000 0.443 91 L N -0.797 120.418 121.223 -0.013 0.000 2.083 91 L HA -0.201 4.146 4.340 0.012 0.000 0.209 91 L C 2.632 179.498 176.870 -0.008 0.000 1.083 91 L CA 1.915 56.754 54.840 -0.002 0.000 0.752 91 L CB -0.547 41.514 42.059 0.003 0.000 0.899 91 L HN 0.615 nan 8.230 nan 0.000 0.433 92 E N 0.498 120.688 120.200 -0.017 0.000 2.028 92 E HA -0.249 4.108 4.350 0.012 0.000 0.190 92 E C 2.379 178.972 176.600 -0.011 0.000 0.984 92 E CA 0.967 57.358 56.400 -0.015 0.000 0.800 92 E CB 0.094 29.782 29.700 -0.021 0.000 0.758 92 E HN 0.254 nan 8.360 nan 0.000 0.448 93 R N 0.107 120.600 120.500 -0.012 0.000 2.066 93 R HA -0.135 4.212 4.340 0.012 0.000 0.232 93 R C 1.228 177.524 176.300 -0.006 0.000 1.131 93 R CA 2.056 58.151 56.100 -0.009 0.000 0.955 93 R CB 0.052 30.346 30.300 -0.010 0.000 0.851 93 R HN 0.158 nan 8.270 nan 0.000 0.432 94 D N -1.193 119.204 120.400 -0.005 0.000 2.327 94 D HA 0.030 4.677 4.640 0.012 0.000 0.205 94 D C 1.110 177.408 176.300 -0.003 0.000 0.989 94 D CA 0.600 54.598 54.000 -0.004 0.000 0.873 94 D CB 0.388 41.187 40.800 -0.002 0.000 0.955 94 D HN 0.301 nan 8.370 nan 0.000 0.515 95 C N -0.933 118.366 119.300 -0.002 0.000 3.559 95 C HA 0.506 4.973 4.460 0.012 0.000 0.314 95 C C 1.685 176.676 174.990 0.002 0.000 1.419 95 C CA -0.017 59.000 59.018 -0.001 0.000 1.775 95 C CB 0.165 27.905 27.740 -0.000 0.000 2.430 95 C HN 0.434 nan 8.230 nan 0.000 0.686 96 G N 1.836 110.636 108.800 0.000 0.000 2.153 96 G HA2 -0.258 3.709 3.960 0.012 0.000 0.252 96 G HA3 -0.258 3.709 3.960 0.012 0.000 0.252 96 G C -0.108 174.794 174.900 0.004 0.000 0.994 96 G CA 0.056 45.157 45.100 0.002 0.000 0.698 96 G HN 0.602 nan 8.290 nan 0.000 0.521 97 I N 1.698 122.270 120.570 0.003 0.000 2.352 97 I HA 0.311 4.488 4.170 0.012 0.000 0.290 97 I C 1.214 177.328 176.117 -0.006 0.000 1.036 97 I CA -0.259 61.045 61.300 0.006 0.000 1.336 97 I CB 1.483 39.491 38.000 0.013 0.000 1.407 97 I HN 0.178 nan 8.210 nan 0.000 0.497 98 S N 7.705 123.402 115.700 -0.006 0.000 2.552 98 S HA 0.089 4.566 4.470 0.012 0.000 0.289 98 S C -1.391 173.181 174.600 -0.046 0.000 1.304 98 S CA -0.904 57.284 58.200 -0.021 0.000 1.063 98 S CB 0.737 63.930 63.200 -0.012 0.000 0.848 98 S HN 0.389 nan 8.310 nan 0.000 0.499 99 P HA -0.052 nan 4.420 nan 0.000 0.221 99 P C 0.385 177.578 177.300 -0.179 0.000 1.145 99 P CA 0.943 63.976 63.100 -0.112 0.000 0.795 99 P CB 0.060 31.695 31.700 -0.107 0.000 0.775 100 D N -1.325 118.982 120.400 -0.154 0.000 2.350 100 D HA -0.092 4.555 4.640 0.012 0.000 0.216 100 D C 0.858 177.090 176.300 -0.112 0.000 0.968 100 D CA 0.974 54.858 54.000 -0.192 0.000 0.894 100 D CB -0.481 40.286 40.800 -0.055 0.000 0.909 100 D HN 0.119 nan 8.370 nan 0.000 0.520 101 D N -0.173 120.188 120.400 -0.066 0.000 2.395 101 D HA 0.075 4.722 4.640 0.012 0.000 0.226 101 D C -0.621 175.664 176.300 -0.025 0.000 1.146 101 D CA 0.092 54.083 54.000 -0.015 0.000 0.830 101 D CB 0.772 41.582 40.800 0.018 0.000 0.958 101 D HN -0.045 nan 8.370 nan 0.000 0.501 102 V N 1.801 121.668 119.914 -0.077 0.000 2.407 102 V HA 0.432 4.559 4.120 0.012 0.000 0.291 102 V C 0.038 176.068 176.094 -0.106 0.000 1.018 102 V CA -0.660 61.596 62.300 -0.075 0.000 0.842 102 V CB 2.147 33.918 31.823 -0.086 0.000 0.996 102 V HN -0.090 nan 8.190 nan 0.000 0.426 103 I N 5.087 125.611 120.570 -0.076 0.000 2.498 103 I HA 0.631 4.808 4.170 0.012 0.000 0.290 103 I C -0.828 175.233 176.117 -0.093 0.000 1.032 103 I CA -0.865 60.382 61.300 -0.089 0.000 1.073 103 I CB 2.319 40.289 38.000 -0.049 0.000 1.251 103 I HN 0.278 nan 8.210 nan 0.000 0.426 104 V N 4.675 124.506 119.914 -0.138 0.000 2.588 104 V HA 0.811 4.938 4.120 0.012 0.000 0.304 104 V C -0.192 175.856 176.094 -0.077 0.000 1.042 104 V CA -0.578 61.670 62.300 -0.087 0.000 0.877 104 V CB 1.716 33.496 31.823 -0.070 0.000 0.996 104 V HN 0.817 nan 8.190 nan 0.000 0.425 105 A N 5.614 128.438 122.820 0.006 0.000 2.356 105 A HA 0.925 5.252 4.320 0.012 0.000 0.310 105 A C -1.033 176.613 177.584 0.103 0.000 1.075 105 A CA -0.538 51.519 52.037 0.034 0.000 0.746 105 A CB 1.104 20.110 19.000 0.010 0.000 1.221 105 A HN 0.789 nan 8.150 nan 0.000 0.443 106 L N 2.215 123.525 121.223 0.145 0.000 2.334 106 L HA 0.756 5.103 4.340 0.012 0.000 0.276 106 L C -0.763 176.167 176.870 0.100 0.000 1.014 106 L CA -1.074 53.862 54.840 0.160 0.000 0.815 106 L CB 1.798 43.991 42.059 0.224 0.000 1.268 106 L HN 0.395 nan 8.230 nan 0.000 0.428 107 V N 1.601 121.565 119.914 0.083 0.000 2.656 107 V HA 0.353 4.480 4.120 0.012 0.000 0.307 107 V C -0.382 175.745 176.094 0.055 0.000 1.051 107 V CA -0.676 61.655 62.300 0.052 0.000 0.893 107 V CB 2.326 34.168 31.823 0.031 0.000 0.999 107 V HN 0.739 nan 8.190 nan 0.000 0.426 108 E N 3.580 123.800 120.200 0.033 0.000 2.214 108 E HA 0.521 4.878 4.350 0.012 0.000 0.274 108 E C -0.765 175.849 176.600 0.024 0.000 0.977 108 E CA -0.570 55.849 56.400 0.031 0.000 0.827 108 E CB 1.852 31.554 29.700 0.003 0.000 1.130 108 E HN 0.836 nan 8.360 nan 0.000 0.394 109 N N -0.235 118.501 118.700 0.059 0.000 3.343 109 N HA 0.354 5.101 4.740 0.012 0.000 0.330 109 N C -1.065 174.491 175.510 0.077 0.000 1.560 109 N CA -0.697 52.370 53.050 0.029 0.000 0.752 109 N CB 0.756 39.202 38.487 -0.070 0.000 1.863 109 N HN 0.408 nan 8.380 nan 0.000 0.636 110 S N -1.991 113.756 115.700 0.078 0.000 2.810 110 S HA 0.435 4.912 4.470 0.012 0.000 0.315 110 S C -0.133 174.568 174.600 0.167 0.000 1.138 110 S CA -0.493 57.752 58.200 0.074 0.000 0.889 110 S CB 1.185 64.401 63.200 0.026 0.000 1.236 110 S HN 0.378 nan 8.310 nan 0.000 0.548 111 D N 1.268 121.724 120.400 0.092 0.000 2.158 111 D HA -0.019 4.628 4.640 0.012 0.000 0.197 111 D C 1.902 178.401 176.300 0.332 0.000 0.995 111 D CA 1.937 56.046 54.000 0.182 0.000 0.846 111 D CB -0.673 40.197 40.800 0.116 0.000 0.941 111 D HN 0.704 nan 8.370 nan 0.000 0.456 112 A N 0.330 123.257 122.820 0.179 0.000 2.206 112 A HA -0.073 4.254 4.320 0.012 0.000 0.211 112 A C 1.062 178.690 177.584 0.072 0.000 1.158 112 A CA 0.716 52.824 52.037 0.120 0.000 0.761 112 A CB 0.077 19.109 19.000 0.053 0.000 0.801 112 A HN -0.003 nan 8.150 nan 0.000 0.473 113 D N -1.651 118.793 120.400 0.074 0.000 2.342 113 D HA 0.135 4.782 4.640 0.012 0.000 0.221 113 D C -0.831 175.190 176.300 -0.465 0.000 1.101 113 D CA 0.287 54.172 54.000 -0.193 0.000 0.837 113 D CB 0.083 40.714 40.800 -0.282 0.000 0.938 113 D HN 0.587 nan 8.370 nan 0.000 0.508 114 W N 0.210 121.464 121.300 -0.077 0.000 2.915 114 W HA 0.375 5.039 4.660 0.007 0.000 0.337 114 W C -0.194 176.065 176.519 -0.434 0.000 1.102 114 W CA -0.859 56.291 57.345 -0.325 0.000 1.224 114 W CB 1.693 30.979 29.460 -0.290 0.000 1.416 114 W HN -0.404 nan 8.180 nan 0.000 0.503 115 S N 2.599 118.071 115.700 -0.380 0.000 2.789 115 S HA 0.349 4.826 4.470 0.012 0.000 0.286 115 S C -0.126 174.230 174.600 -0.407 0.000 1.153 115 S CA -0.580 57.440 58.200 -0.300 0.000 1.084 115 S CB -0.011 63.098 63.200 -0.152 0.000 1.036 115 S HN 0.356 nan 8.310 nan 0.000 0.484 116 F N 3.318 123.241 119.950 -0.045 0.000 2.661 116 F HA 0.416 4.949 4.527 0.010 0.000 0.298 116 F C 1.652 177.451 175.800 -0.002 0.000 1.137 116 F CA 0.711 58.676 58.000 -0.057 0.000 1.454 116 F CB 0.284 39.223 39.000 -0.102 0.000 1.103 116 F HN 0.753 nan 8.300 nan 0.000 0.577 117 G N -1.319 107.547 108.800 0.109 0.000 2.384 117 G HA2 0.366 4.333 3.960 0.012 0.000 0.300 117 G HA3 0.366 4.333 3.960 0.012 0.000 0.300 117 G C -0.139 174.790 174.900 0.047 0.000 1.582 117 G CA -1.016 44.134 45.100 0.083 0.000 0.875 117 G HN 0.005 nan 8.290 nan 0.000 0.628 118 R N -0.565 119.955 120.500 0.033 0.000 3.953 118 R HA -0.225 4.122 4.340 0.012 0.000 0.340 118 R C 1.492 177.798 176.300 0.010 0.000 1.195 118 R CA 1.697 57.810 56.100 0.021 0.000 0.929 118 R CB -1.582 28.732 30.300 0.023 0.000 1.402 118 R HN 2.679 nan 8.270 nan 0.000 0.540 119 G N 0.198 108.999 108.800 0.002 0.000 2.143 119 G HA2 -0.370 3.597 3.960 0.012 0.000 0.248 119 G HA3 -0.370 3.597 3.960 0.012 0.000 0.248 119 G C 0.104 174.999 174.900 -0.008 0.000 0.991 119 G CA 0.641 45.736 45.100 -0.009 0.000 0.689 119 G HN 0.401 nan 8.290 nan 0.000 0.522 120 R N -0.103 120.396 120.500 -0.002 0.000 2.536 120 R HA 0.683 5.030 4.340 0.012 0.000 0.279 120 R C 0.306 176.604 176.300 -0.003 0.000 1.001 120 R CA 0.041 56.143 56.100 0.005 0.000 1.027 120 R CB 1.387 31.697 30.300 0.016 0.000 1.096 120 R HN 0.479 nan 8.270 nan 0.000 0.502 121 A N 2.305 125.132 122.820 0.011 0.000 2.690 121 A HA 0.206 4.533 4.320 0.012 0.000 0.342 121 A C 0.162 177.771 177.584 0.041 0.000 1.410 121 A CA -0.553 51.500 52.037 0.027 0.000 0.958 121 A CB 0.194 19.222 19.000 0.047 0.000 1.153 121 A HN 0.848 nan 8.150 nan 0.000 0.497 122 E N 0.961 121.156 120.200 -0.008 0.000 2.208 122 E HA -0.089 4.268 4.350 0.012 0.000 0.193 122 E C 0.426 177.004 176.600 -0.038 0.000 0.988 122 E CA 1.218 57.588 56.400 -0.050 0.000 0.828 122 E CB -0.237 29.415 29.700 -0.079 0.000 0.763 122 E HN 0.780 nan 8.360 nan 0.000 0.478 123 F N -0.247 119.793 119.950 0.150 0.000 2.407 123 F HA -0.044 4.491 4.527 0.013 0.000 0.299 123 F C 1.645 177.487 175.800 0.070 0.000 1.097 123 F CA 0.471 58.531 58.000 0.101 0.000 1.422 123 F CB -0.175 38.894 39.000 0.115 0.000 1.067 123 F HN 0.061 nan 8.300 nan 0.000 0.539 124 L N -0.300 121.063 121.223 0.233 0.000 2.127 124 L HA -0.059 4.288 4.340 0.012 0.000 0.203 124 L C 2.657 179.585 176.870 0.096 0.000 1.080 124 L CA 2.058 56.983 54.840 0.141 0.000 0.768 124 L CB -1.728 40.396 42.059 0.109 0.000 0.924 124 L HN 0.261 nan 8.230 nan 0.000 0.444 125 T N -3.951 110.650 114.554 0.078 0.000 3.055 125 T HA 0.155 4.512 4.350 0.012 0.000 0.265 125 T C 1.540 176.270 174.700 0.051 0.000 1.111 125 T CA 0.704 62.835 62.100 0.051 0.000 1.118 125 T CB -0.146 68.743 68.868 0.034 0.000 0.909 125 T HN 0.427 nan 8.240 nan 0.000 0.501 126 G N 1.305 110.148 108.800 0.072 0.000 2.179 126 G HA2 -0.274 3.693 3.960 0.012 0.000 0.260 126 G HA3 -0.274 3.693 3.960 0.012 0.000 0.260 126 G C 0.579 175.505 174.900 0.043 0.000 0.977 126 G CA 0.352 45.491 45.100 0.066 0.000 0.641 126 G HN 0.500 nan 8.290 nan 0.000 0.533 127 D N -0.114 120.300 120.400 0.024 0.000 2.182 127 D HA -0.004 4.643 4.640 0.012 0.000 0.201 127 D C 1.359 177.650 176.300 -0.015 0.000 0.986 127 D CA 1.072 55.071 54.000 -0.002 0.000 0.847 127 D CB 0.180 40.971 40.800 -0.015 0.000 0.942 127 D HN 0.503 nan 8.370 nan 0.000 0.467 128 L N 0.432 121.652 121.223 -0.006 0.000 2.386 128 L HA 0.305 4.652 4.340 0.012 0.000 0.271 128 L C 0.190 177.178 176.870 0.198 0.000 0.993 128 L CA -1.030 53.822 54.840 0.019 0.000 0.819 128 L CB 2.543 44.479 42.059 -0.204 0.000 1.294 128 L HN -0.260 nan 8.230 nan 0.000 0.414 129 V N 0.000 120.014 119.914 0.166 0.000 2.409 129 V HA 0.000 4.127 4.120 0.012 0.000 0.244 129 V CA 0.000 62.395 62.300 0.158 0.000 1.235 129 V CB 0.000 31.860 31.823 0.061 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556