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 1lzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 4.280 4.320 -0.066 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 4.200 124.109 119.914 -0.008 0.000 2.328 2 V HA 0.396 4.628 4.120 0.186 0.000 0.278 2 V C 0.768 176.896 176.094 0.057 0.000 1.021 2 V CA -0.524 61.831 62.300 0.092 0.000 0.838 2 V CB -0.144 31.734 31.823 0.092 0.000 0.999 2 V HN 0.284 nan 8.190 nan 0.000 0.447 3 F N 4.772 124.734 119.950 0.020 0.000 2.450 3 F HA 0.021 4.503 4.527 -0.075 0.000 0.339 3 F C 1.386 177.115 175.800 -0.118 0.000 1.146 3 F CA -0.637 57.307 58.000 -0.094 0.000 1.267 3 F CB 0.880 39.742 39.000 -0.229 0.000 1.178 3 F HN -0.026 nan 8.300 nan 0.000 0.585 4 G N 2.424 111.256 108.800 0.052 0.000 2.507 4 G HA2 0.154 4.151 3.960 0.063 0.000 0.271 4 G HA3 0.154 4.122 3.960 0.013 0.000 0.271 4 G C -0.015 174.754 174.900 -0.219 0.000 1.189 4 G CA -0.875 44.219 45.100 -0.010 0.000 0.859 4 G HN 0.130 nan 8.290 nan 0.000 0.542 5 R N -0.049 120.352 120.500 -0.166 0.000 2.080 5 R HA -0.127 3.788 4.340 -0.708 0.000 0.236 5 R C 2.244 178.477 176.300 -0.110 0.000 1.137 5 R CA 2.170 58.150 56.100 -0.200 0.000 0.943 5 R CB -0.675 29.750 30.300 0.208 0.000 0.846 5 R HN 0.525 nan 8.270 nan 0.000 0.431 6 c N 0.619 119.210 118.600 -0.015 0.000 2.450 6 c HA 0.133 4.713 4.570 0.017 0.000 0.279 6 c C 1.661 175.750 174.090 -0.003 0.000 1.335 6 c CA -0.657 55.675 56.329 0.005 0.000 1.749 6 c CB -1.334 41.190 42.510 0.023 0.000 1.963 6 c HN 0.091 nan 8.230 nan 0.000 0.501 7 E N 0.430 120.638 120.200 0.012 0.000 2.077 7 E HA -0.214 4.174 4.350 0.063 0.000 0.193 7 E C 2.107 178.756 176.600 0.081 0.000 0.989 7 E CA 0.310 56.758 56.400 0.080 0.000 0.800 7 E CB -0.122 29.654 29.700 0.126 0.000 0.746 7 E HN 0.337 nan 8.360 nan 0.000 0.452 8 L N 0.461 121.647 121.223 -0.062 0.000 2.056 8 L HA -0.049 3.952 4.340 -0.565 0.000 0.207 8 L C 2.050 178.773 176.870 -0.245 0.000 1.078 8 L CA 1.948 56.557 54.840 -0.385 0.000 0.749 8 L CB -0.856 40.791 42.059 -0.686 0.000 0.901 8 L HN 0.119 nan 8.230 nan 0.000 0.433 9 A N 0.164 122.902 122.820 -0.137 0.000 1.883 9 A HA -0.332 3.957 4.320 -0.053 0.000 0.217 9 A C 2.280 179.844 177.584 -0.034 0.000 1.186 9 A CA 0.666 52.672 52.037 -0.052 0.000 0.624 9 A CB -0.533 18.475 19.000 0.013 0.000 0.822 9 A HN 0.370 nan 8.150 nan 0.000 0.444 10 A N 0.665 123.475 122.820 -0.015 0.000 1.933 10 A HA -0.258 4.067 4.320 0.008 0.000 0.218 10 A C 2.429 180.019 177.584 0.010 0.000 1.175 10 A CA -0.107 51.933 52.037 0.006 0.000 0.628 10 A CB -0.416 18.597 19.000 0.022 0.000 0.814 10 A HN 0.461 nan 8.150 nan 0.000 0.444 11 A N -0.207 122.614 122.820 0.002 0.000 1.898 11 A HA -0.131 4.255 4.320 0.110 0.000 0.216 11 A C 1.899 179.497 177.584 0.023 0.000 1.181 11 A CA 0.307 52.366 52.037 0.037 0.000 0.620 11 A CB -0.356 18.638 19.000 -0.010 0.000 0.819 11 A HN -0.085 nan 8.150 nan 0.000 0.442 12 M N -0.570 118.963 119.600 -0.113 0.000 2.175 12 M HA -0.139 4.212 4.480 -0.216 0.000 0.264 12 M C 2.164 178.413 176.300 -0.086 0.000 1.063 12 M CA 0.204 55.408 55.300 -0.159 0.000 1.119 12 M CB -0.162 32.314 32.600 -0.207 0.000 1.377 12 M HN -0.005 nan 8.290 nan 0.000 0.415 13 K N 0.830 121.206 120.400 -0.039 0.000 2.057 13 K HA -0.093 4.210 4.320 -0.028 0.000 0.206 13 K C 2.554 179.143 176.600 -0.019 0.000 1.050 13 K CA 0.948 57.224 56.287 -0.019 0.000 0.935 13 K CB 0.206 32.708 32.500 0.002 0.000 0.715 13 K HN 0.105 nan 8.250 nan 0.000 0.439 14 R N -0.635 119.863 120.500 -0.003 0.000 2.152 14 R HA -0.108 4.195 4.340 -0.062 0.000 0.232 14 R C 1.932 178.152 176.300 -0.133 0.000 1.117 14 R CA 1.018 57.086 56.100 -0.055 0.000 0.981 14 R CB -0.104 30.164 30.300 -0.053 0.000 0.870 14 R HN 0.473 nan 8.270 nan 0.000 0.451 15 H N -0.717 118.280 119.070 -0.121 0.000 2.526 15 H HA 0.111 4.593 4.556 -0.123 0.000 0.274 15 H C 0.044 175.259 175.328 -0.189 0.000 0.999 15 H CA -0.276 55.679 56.048 -0.155 0.000 1.157 15 H CB 0.456 30.102 29.762 -0.193 0.000 1.407 15 H HN -0.033 nan 8.280 nan 0.000 0.568 16 G N 0.493 109.250 108.800 -0.071 0.000 2.132 16 G HA2 -0.157 3.780 3.960 -0.039 0.000 0.234 16 G HA3 -0.157 3.760 3.960 -0.072 0.000 0.234 16 G C 0.284 175.109 174.900 -0.125 0.000 0.989 16 G CA -0.035 45.019 45.100 -0.077 0.000 0.676 16 G HN -0.096 nan 8.290 nan 0.000 0.522 17 L N -0.320 120.760 121.223 -0.238 0.000 2.418 17 L HA 0.058 4.126 4.340 -0.453 0.000 0.218 17 L C 0.391 177.201 176.870 -0.099 0.000 1.125 17 L CA -0.456 54.132 54.840 -0.420 0.000 0.835 17 L CB -0.253 41.246 42.059 -0.933 0.000 0.953 17 L HN -0.268 nan 8.230 nan 0.000 0.454 18 D N 1.988 122.401 120.400 0.022 0.000 2.401 18 D HA -0.043 4.732 4.640 0.224 0.000 0.254 18 D C 0.530 176.938 176.300 0.179 0.000 1.192 18 D CA 0.272 54.355 54.000 0.139 0.000 0.885 18 D CB 0.435 41.294 40.800 0.098 0.000 1.147 18 D HN -0.087 nan 8.370 nan 0.000 0.478 19 N N 1.865 120.719 118.700 0.257 0.000 2.782 19 N HA -0.288 4.582 4.740 0.216 0.000 0.251 19 N C -0.841 174.806 175.510 0.229 0.000 1.101 19 N CA 0.265 53.440 53.050 0.207 0.000 0.764 19 N CB -0.900 37.656 38.487 0.114 0.000 1.122 19 N HN 0.167 nan 8.380 nan 0.000 0.561 20 Y N 2.030 122.459 120.300 0.216 0.000 2.605 20 Y HA -0.162 4.453 4.550 0.108 0.000 0.336 20 Y C 0.187 176.272 175.900 0.308 0.000 1.111 20 Y CA -0.012 58.202 58.100 0.190 0.000 1.422 20 Y CB 0.372 38.884 38.460 0.086 0.000 1.193 20 Y HN -0.340 nan 8.280 nan 0.000 0.526 21 R N 4.047 124.328 120.500 -0.365 0.000 3.627 21 R HA -0.165 4.027 4.340 -0.246 0.000 0.281 21 R C 0.239 176.472 176.300 -0.112 0.000 1.140 21 R CA 0.034 56.002 56.100 -0.220 0.000 0.761 21 R CB -2.218 27.963 30.300 -0.197 0.000 1.181 21 R HN 0.593 nan 8.270 nan 0.000 0.472 22 G N -0.984 107.763 108.800 -0.087 0.000 2.143 22 G HA2 -0.181 3.729 3.960 -0.085 0.000 0.249 22 G HA3 -0.181 3.608 3.960 -0.286 0.000 0.249 22 G C -0.735 174.009 174.900 -0.260 0.000 0.981 22 G CA -0.491 44.499 45.100 -0.183 0.000 0.665 22 G HN 0.277 nan 8.290 nan 0.000 0.528 23 Y N 2.033 122.404 120.300 0.118 0.000 2.369 23 Y HA 0.145 4.702 4.550 0.012 0.000 0.337 23 Y C 0.852 176.890 175.900 0.231 0.000 0.961 23 Y CA -1.346 56.803 58.100 0.082 0.000 1.186 23 Y CB 0.748 39.137 38.460 -0.119 0.000 1.139 23 Y HN -0.392 nan 8.280 nan 0.000 0.494 24 S N 3.768 119.630 115.700 0.271 0.000 2.576 24 S HA -0.062 4.560 4.470 0.254 0.000 0.272 24 S C 1.594 176.405 174.600 0.352 0.000 1.352 24 S CA -0.831 57.527 58.200 0.264 0.000 1.021 24 S CB 0.825 64.135 63.200 0.184 0.000 0.887 24 S HN 0.071 nan 8.310 nan 0.000 0.542 25 L N 3.008 124.426 121.223 0.324 0.000 2.043 25 L HA -0.128 4.508 4.340 0.493 0.000 0.212 25 L C 1.967 179.021 176.870 0.306 0.000 1.075 25 L CA 1.146 56.190 54.840 0.339 0.000 0.752 25 L CB -0.767 41.409 42.059 0.194 0.000 0.891 25 L HN 0.118 nan 8.230 nan 0.000 0.432 26 G N -0.259 108.692 108.800 0.253 0.000 2.448 26 G HA2 -0.180 3.959 3.960 0.298 0.000 0.219 26 G HA3 -0.180 3.957 3.960 0.295 0.000 0.219 26 G C 1.224 176.254 174.900 0.217 0.000 1.127 26 G CA -0.018 45.248 45.100 0.275 0.000 0.766 26 G HN 0.298 nan 8.290 nan 0.000 0.552 27 N N 0.442 119.237 118.700 0.158 0.000 2.104 27 N HA -0.172 4.700 4.740 0.220 0.000 0.190 27 N C 1.573 176.980 175.510 -0.172 0.000 1.024 27 N CA 0.116 53.193 53.050 0.045 0.000 0.853 27 N CB 0.009 38.434 38.487 -0.103 0.000 1.008 27 N HN 0.059 nan 8.380 nan 0.000 0.424 28 W N -0.209 121.050 121.300 -0.069 0.000 2.381 28 W HA -0.094 4.350 4.660 -0.360 0.000 0.301 28 W C 1.274 177.673 176.519 -0.200 0.000 1.205 28 W CA -0.263 56.949 57.345 -0.221 0.000 1.285 28 W CB -0.304 29.028 29.460 -0.213 0.000 1.133 28 W HN -0.325 nan 8.180 nan 0.000 0.521 29 V N -0.380 119.593 119.914 0.098 0.000 2.358 29 V HA -0.277 3.860 4.120 0.030 0.000 0.246 29 V C 1.873 177.852 176.094 -0.191 0.000 1.047 29 V CA -0.040 62.277 62.300 0.029 0.000 1.035 29 V CB -0.353 31.547 31.823 0.128 0.000 0.658 29 V HN -0.167 nan 8.190 nan 0.000 0.452 30 c N 0.132 118.494 118.600 -0.398 0.000 2.429 30 c HA -0.142 3.443 4.570 -1.642 0.000 0.277 30 c C 3.011 176.887 174.090 -0.357 0.000 1.262 30 c CA 0.851 56.705 56.329 -0.791 0.000 1.733 30 c CB -1.133 41.074 42.510 -0.505 0.000 2.010 30 c HN 0.546 nan 8.230 nan 0.000 0.483 31 A N 1.283 124.005 122.820 -0.163 0.000 1.883 31 A HA -0.224 4.105 4.320 0.014 0.000 0.217 31 A C 2.018 179.493 177.584 -0.183 0.000 1.186 31 A CA 0.975 52.933 52.037 -0.132 0.000 0.624 31 A CB -0.694 18.099 19.000 -0.345 0.000 0.822 31 A HN 0.251 nan 8.150 nan 0.000 0.444 32 A N 0.623 123.334 122.820 -0.182 0.000 1.933 32 A HA -0.035 4.221 4.320 -0.107 0.000 0.218 32 A C 1.770 179.210 177.584 -0.239 0.000 1.175 32 A CA 0.269 52.244 52.037 -0.103 0.000 0.628 32 A CB -0.214 18.812 19.000 0.043 0.000 0.814 32 A HN 0.121 nan 8.150 nan 0.000 0.444 33 K N -0.247 119.814 120.400 -0.565 0.000 2.032 33 K HA -0.193 3.037 4.320 -1.816 0.000 0.209 33 K C 2.240 178.308 176.600 -0.886 0.000 1.048 33 K CA 0.746 56.273 56.287 -1.267 0.000 0.927 33 K CB -0.289 31.187 32.500 -1.707 0.000 0.712 33 K HN 0.173 nan 8.250 nan 0.000 0.441 34 F N 0.780 120.509 119.950 -0.368 0.000 2.664 34 F HA 0.141 4.544 4.527 -0.207 0.000 0.296 34 F C 2.342 178.065 175.800 -0.127 0.000 1.125 34 F CA 0.260 58.130 58.000 -0.218 0.000 1.444 34 F CB -0.298 38.596 39.000 -0.177 0.000 1.114 34 F HN -0.110 nan 8.300 nan 0.000 0.576 35 E N -0.127 120.086 120.200 0.021 0.000 2.051 35 E HA -0.083 4.321 4.350 0.091 0.000 0.189 35 E C 1.982 178.589 176.600 0.012 0.000 0.979 35 E CA 1.726 58.156 56.400 0.050 0.000 0.803 35 E CB -0.316 29.430 29.700 0.076 0.000 0.761 35 E HN 0.389 nan 8.360 nan 0.000 0.451 36 S N -0.877 114.796 115.700 -0.046 0.000 2.787 36 S HA 0.119 4.588 4.470 -0.001 0.000 0.255 36 S C 0.282 174.841 174.600 -0.068 0.000 1.051 36 S CA -0.484 57.702 58.200 -0.023 0.000 1.124 36 S CB 0.221 63.437 63.200 0.028 0.000 1.104 36 S HN -0.276 nan 8.310 nan 0.000 0.623 37 N N 0.830 119.401 118.700 -0.215 0.000 2.735 37 N HA -0.238 4.124 4.740 -0.629 0.000 0.248 37 N C -0.288 175.138 175.510 -0.140 0.000 1.083 37 N CA -0.240 52.618 53.050 -0.320 0.000 0.703 37 N CB -0.633 37.755 38.487 -0.165 0.000 1.005 37 N HN 0.272 nan 8.380 nan 0.000 0.550 38 F N -4.479 115.441 119.950 -0.050 0.000 2.988 38 F HA -0.463 4.044 4.527 -0.034 0.000 0.287 38 F C 0.346 176.201 175.800 0.092 0.000 0.781 38 F CA -0.685 57.321 58.000 0.011 0.000 1.221 38 F CB -2.349 36.681 39.000 0.051 0.000 1.392 38 F HN 0.106 nan 8.300 nan 0.000 0.425 39 N N 2.291 121.113 118.700 0.204 0.000 2.437 39 N HA 0.272 5.119 4.740 0.179 0.000 0.259 39 N C 1.479 177.076 175.510 0.146 0.000 0.983 39 N CA -0.619 52.526 53.050 0.158 0.000 0.937 39 N CB 0.817 39.359 38.487 0.092 0.000 1.122 39 N HN -0.083 nan 8.380 nan 0.000 0.499 40 T N 6.138 120.795 114.554 0.171 0.000 2.977 40 T HA -0.153 4.281 4.350 0.140 0.000 0.271 40 T C 1.548 176.315 174.700 0.113 0.000 1.105 40 T CA 1.521 63.710 62.100 0.149 0.000 1.116 40 T CB 0.364 69.338 68.868 0.176 0.000 0.878 40 T HN 0.398 nan 8.240 nan 0.000 0.509 41 Q N 0.965 120.823 119.800 0.096 0.000 2.319 41 Q HA 0.159 4.556 4.340 0.096 0.000 0.202 41 Q C 0.554 176.600 176.000 0.076 0.000 0.896 41 Q CA -0.537 55.317 55.803 0.084 0.000 0.942 41 Q CB 0.111 28.887 28.738 0.065 0.000 1.083 41 Q HN 0.083 nan 8.270 nan 0.000 0.510 42 A N 2.444 125.307 122.820 0.071 0.000 2.511 42 A HA 0.117 4.456 4.320 0.032 0.000 0.242 42 A C -0.569 177.030 177.584 0.025 0.000 1.069 42 A CA -0.105 51.958 52.037 0.044 0.000 0.763 42 A CB 0.385 19.411 19.000 0.043 0.000 1.001 42 A HN -0.020 nan 8.150 nan 0.000 0.498 43 T N -0.073 114.468 114.554 -0.023 0.000 2.912 43 T HA 0.609 4.857 4.350 -0.169 0.000 0.299 43 T C -0.285 174.348 174.700 -0.111 0.000 1.052 43 T CA -0.699 61.331 62.100 -0.117 0.000 0.996 43 T CB 1.332 70.107 68.868 -0.155 0.000 1.070 43 T HN -0.170 nan 8.240 nan 0.000 0.465 44 N N 2.909 121.516 118.700 -0.155 0.000 2.504 44 N HA 0.242 4.938 4.740 -0.074 0.000 0.280 44 N C -0.823 174.609 175.510 -0.130 0.000 1.052 44 N CA -0.289 52.700 53.050 -0.101 0.000 0.887 44 N CB 1.297 39.749 38.487 -0.059 0.000 1.323 44 N HN 0.204 nan 8.380 nan 0.000 0.509 45 R N 3.834 124.275 120.500 -0.098 0.000 2.196 45 R HA 0.334 4.608 4.340 -0.111 0.000 0.340 45 R C 0.148 176.418 176.300 -0.050 0.000 1.043 45 R CA -0.668 55.382 56.100 -0.083 0.000 0.883 45 R CB 0.652 30.916 30.300 -0.061 0.000 1.078 45 R HN 0.318 nan 8.270 nan 0.000 0.462 46 N N 4.536 123.210 118.700 -0.043 0.000 2.463 46 N HA 0.196 4.919 4.740 -0.028 0.000 0.270 46 N C 0.979 176.478 175.510 -0.018 0.000 1.205 46 N CA -0.433 52.600 53.050 -0.029 0.000 0.974 46 N CB 1.174 39.645 38.487 -0.028 0.000 1.197 46 N HN 0.094 nan 8.380 nan 0.000 0.504 47 T N -1.566 112.979 114.554 -0.015 0.000 3.085 47 T HA -0.021 4.325 4.350 -0.008 0.000 0.263 47 T C 0.646 175.342 174.700 -0.006 0.000 1.127 47 T CA 0.799 62.894 62.100 -0.009 0.000 1.103 47 T CB 0.178 69.041 68.868 -0.009 0.000 0.921 47 T HN 0.071 nan 8.240 nan 0.000 0.510 48 D N 1.108 121.504 120.400 -0.008 0.000 2.340 48 D HA 0.162 4.801 4.640 -0.003 0.000 0.220 48 D C 1.435 177.737 176.300 0.004 0.000 1.039 48 D CA 0.489 54.487 54.000 -0.004 0.000 0.866 48 D CB -0.396 40.398 40.800 -0.010 0.000 0.913 48 D HN 0.416 nan 8.370 nan 0.000 0.523 49 G N 0.442 109.245 108.800 0.006 0.000 2.195 49 G HA2 -0.266 3.702 3.960 0.014 0.000 0.246 49 G HA3 -0.266 3.705 3.960 0.019 0.000 0.246 49 G C 0.083 174.999 174.900 0.026 0.000 0.984 49 G CA -0.229 44.880 45.100 0.016 0.000 0.633 49 G HN 0.150 nan 8.290 nan 0.000 0.525 50 S N 0.720 116.432 115.700 0.020 0.000 2.672 50 S HA 0.557 5.068 4.470 0.069 0.000 0.276 50 S C 0.200 174.806 174.600 0.009 0.000 1.207 50 S CA -0.972 57.251 58.200 0.037 0.000 1.002 50 S CB 1.260 64.478 63.200 0.030 0.000 0.998 50 S HN -0.338 nan 8.310 nan 0.000 0.542 51 T N 1.627 116.190 114.554 0.015 0.000 2.912 51 T HA 0.397 4.654 4.350 -0.155 0.000 0.299 51 T C -0.562 174.037 174.700 -0.168 0.000 1.052 51 T CA -0.409 61.594 62.100 -0.161 0.000 0.996 51 T CB 1.613 70.278 68.868 -0.338 0.000 1.070 51 T HN 0.076 nan 8.240 nan 0.000 0.465 52 D N 4.625 124.885 120.400 -0.232 0.000 2.193 52 D HA 0.297 4.981 4.640 0.072 0.000 0.244 52 D C 0.460 176.633 176.300 -0.210 0.000 1.064 52 D CA -0.354 53.593 54.000 -0.089 0.000 0.845 52 D CB 1.031 41.820 40.800 -0.018 0.000 1.148 52 D HN 0.128 nan 8.370 nan 0.000 0.464 53 Y N 1.394 121.744 120.300 0.083 0.000 2.376 53 Y HA 0.191 4.779 4.550 0.064 0.000 0.340 53 Y C 1.539 177.486 175.900 0.079 0.000 0.965 53 Y CA -0.682 57.463 58.100 0.075 0.000 1.078 53 Y CB 1.227 39.731 38.460 0.075 0.000 1.193 53 Y HN 0.102 nan 8.280 nan 0.000 0.452 54 G N 4.145 113.069 108.800 0.207 0.000 2.681 54 G HA2 -0.172 3.871 3.960 0.139 0.000 0.220 54 G HA3 -0.172 3.881 3.960 0.155 0.000 0.220 54 G C 0.477 175.445 174.900 0.112 0.000 1.353 54 G CA -0.866 44.325 45.100 0.153 0.000 0.872 54 G HN -0.073 nan 8.290 nan 0.000 0.557 55 I N 0.523 121.143 120.570 0.084 0.000 2.454 55 I HA -0.175 4.040 4.170 0.075 0.000 0.254 55 I C 1.970 178.108 176.117 0.035 0.000 1.156 55 I CA 0.477 61.810 61.300 0.055 0.000 1.433 55 I CB 0.269 38.276 38.000 0.013 0.000 1.082 55 I HN -0.067 nan 8.210 nan 0.000 0.432 56 L N 0.362 121.623 121.223 0.064 0.000 2.857 56 L HA 0.251 4.597 4.340 0.009 0.000 0.249 56 L C -0.363 176.687 176.870 0.299 0.000 1.172 56 L CA -0.277 54.625 54.840 0.103 0.000 0.980 56 L CB -0.229 41.862 42.059 0.053 0.000 1.299 56 L HN -0.257 nan 8.230 nan 0.000 0.535 57 Q N 0.217 120.143 119.800 0.210 0.000 2.443 57 Q HA -0.300 4.132 4.340 0.154 0.000 0.337 57 Q C -0.113 176.021 176.000 0.223 0.000 1.401 57 Q CA 0.173 56.092 55.803 0.194 0.000 0.943 57 Q CB -1.841 26.991 28.738 0.158 0.000 1.177 57 Q HN 0.167 nan 8.270 nan 0.000 0.394 58 I N 1.200 121.916 120.570 0.245 0.000 2.441 58 I HA 0.042 4.288 4.170 0.127 0.000 0.287 58 I C 0.869 177.160 176.117 0.289 0.000 1.049 58 I CA -0.349 61.081 61.300 0.217 0.000 1.381 58 I CB 0.211 38.327 38.000 0.194 0.000 1.409 58 I HN -0.238 nan 8.210 nan 0.000 0.523 59 N N 5.939 124.822 118.700 0.305 0.000 2.518 59 N HA 0.141 5.013 4.740 0.221 0.000 0.283 59 N C 1.004 176.705 175.510 0.318 0.000 1.119 59 N CA -0.398 52.813 53.050 0.268 0.000 0.983 59 N CB 1.366 39.939 38.487 0.143 0.000 1.139 59 N HN 0.101 nan 8.380 nan 0.000 0.465 60 S N 5.415 121.278 115.700 0.273 0.000 2.603 60 S HA 0.164 4.778 4.470 0.239 0.000 0.220 60 S C 1.838 176.522 174.600 0.140 0.000 0.967 60 S CA -0.067 58.277 58.200 0.240 0.000 0.920 60 S CB -0.299 63.090 63.200 0.315 0.000 0.773 60 S HN 0.308 nan 8.310 nan 0.000 0.529 61 R N 0.719 121.278 120.500 0.099 0.000 2.062 61 R HA -0.014 4.382 4.340 0.093 0.000 0.226 61 R C 2.389 178.780 176.300 0.150 0.000 1.125 61 R CA 1.104 57.263 56.100 0.099 0.000 0.966 61 R CB 0.093 30.430 30.300 0.063 0.000 0.861 61 R HN 0.066 nan 8.270 nan 0.000 0.433 62 W N -0.909 120.168 121.300 -0.372 0.000 2.683 62 W HA 0.218 4.554 4.660 -0.540 0.000 0.267 62 W C 2.095 178.181 176.519 -0.722 0.000 1.243 62 W CA -1.142 55.746 57.345 -0.762 0.000 1.380 62 W CB -0.660 27.985 29.460 -1.359 0.000 1.063 62 W HN 0.176 nan 8.180 nan 0.000 0.599 63 W N -2.244 119.181 121.300 0.208 0.000 2.777 63 W HA 0.076 4.813 4.660 0.128 0.000 0.260 63 W C -0.578 175.986 176.519 0.074 0.000 1.194 63 W CA -0.200 57.223 57.345 0.130 0.000 1.447 63 W CB -0.139 29.385 29.460 0.107 0.000 1.009 63 W HN -0.652 nan 8.180 nan 0.000 0.613 64 c N -0.023 118.721 118.600 0.241 0.000 3.080 64 c HA 0.387 5.017 4.570 0.100 0.000 0.307 64 c C -0.895 173.225 174.090 0.050 0.000 1.311 64 c CA -1.708 54.688 56.329 0.111 0.000 1.533 64 c CB 0.409 42.951 42.510 0.055 0.000 1.970 64 c HN -0.451 nan 8.230 nan 0.000 0.467 65 N N 2.176 120.877 118.700 0.002 0.000 2.425 65 N HA 0.228 4.977 4.740 0.016 0.000 0.268 65 N C 0.315 175.801 175.510 -0.039 0.000 0.991 65 N CA -0.212 52.835 53.050 -0.005 0.000 0.931 65 N CB 0.764 39.248 38.487 -0.006 0.000 1.130 65 N HN 0.160 nan 8.380 nan 0.000 0.493 66 D N 3.085 123.482 120.400 -0.005 0.000 2.433 66 D HA 0.166 4.778 4.640 -0.046 0.000 0.211 66 D C 1.179 177.497 176.300 0.030 0.000 1.114 66 D CA -0.540 53.461 54.000 0.001 0.000 0.837 66 D CB 0.060 40.905 40.800 0.075 0.000 0.984 66 D HN 0.502 nan 8.370 nan 0.000 0.505 67 G N 1.112 109.928 108.800 0.026 0.000 2.184 67 G HA2 -0.387 3.583 3.960 0.017 0.000 0.264 67 G HA3 -0.387 3.585 3.960 0.020 0.000 0.264 67 G C 1.223 176.143 174.900 0.033 0.000 0.975 67 G CA 0.462 45.576 45.100 0.024 0.000 0.642 67 G HN 0.466 nan 8.290 nan 0.000 0.536 68 R N -0.069 120.460 120.500 0.048 0.000 2.487 68 R HA 0.185 4.547 4.340 0.037 0.000 0.272 68 R C -0.619 175.710 176.300 0.049 0.000 0.928 68 R CA -0.314 55.815 56.100 0.048 0.000 1.077 68 R CB 0.673 31.009 30.300 0.060 0.000 1.265 68 R HN 0.022 nan 8.270 nan 0.000 0.537 69 T N 3.564 118.151 114.554 0.055 0.000 2.767 69 T HA 0.344 4.724 4.350 0.051 0.000 0.284 69 T C -2.197 172.527 174.700 0.039 0.000 0.973 69 T CA -2.030 60.102 62.100 0.054 0.000 0.996 69 T CB 0.638 69.552 68.868 0.076 0.000 0.927 69 T HN -0.503 nan 8.240 nan 0.000 0.456 70 P HA -0.081 4.350 4.420 0.019 0.000 0.269 70 P C 1.003 178.321 177.300 0.030 0.000 1.209 70 P CA -0.213 62.902 63.100 0.025 0.000 0.776 70 P CB 0.584 32.297 31.700 0.021 0.000 0.876 71 G N 2.127 110.938 108.800 0.019 0.000 2.143 71 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.248 71 G HA3 -0.188 3.794 3.960 0.037 0.000 0.248 71 G C 0.063 174.968 174.900 0.009 0.000 0.991 71 G CA -0.294 44.815 45.100 0.016 0.000 0.689 71 G HN 0.102 nan 8.290 nan 0.000 0.522 72 S N 0.313 116.017 115.700 0.006 0.000 2.546 72 S HA 0.172 4.656 4.470 0.023 0.000 0.290 72 S C 1.948 176.514 174.600 -0.057 0.000 1.290 72 S CA -0.324 57.875 58.200 -0.003 0.000 1.069 72 S CB 0.565 63.769 63.200 0.006 0.000 0.846 72 S HN -0.136 nan 8.310 nan 0.000 0.495 73 R N 2.750 123.189 120.500 -0.102 0.000 2.250 73 R HA 0.047 4.287 4.340 -0.167 0.000 0.194 73 R C 0.095 176.321 176.300 -0.124 0.000 0.927 73 R CA -0.341 55.648 56.100 -0.184 0.000 1.052 73 R CB 0.119 30.186 30.300 -0.388 0.000 1.055 73 R HN 0.320 nan 8.270 nan 0.000 0.537 74 N N 0.611 119.271 118.700 -0.066 0.000 2.688 74 N HA -0.218 4.547 4.740 0.040 0.000 0.258 74 N C 0.666 176.185 175.510 0.014 0.000 1.016 74 N CA -0.130 52.918 53.050 -0.002 0.000 0.747 74 N CB -0.757 37.730 38.487 0.001 0.000 0.895 74 N HN 0.149 nan 8.380 nan 0.000 0.543 75 L N -0.508 120.725 121.223 0.016 0.000 2.291 75 L HA -0.031 4.317 4.340 0.012 0.000 0.214 75 L C 1.920 178.915 176.870 0.208 0.000 1.120 75 L CA 0.633 55.518 54.840 0.076 0.000 0.799 75 L CB -0.692 41.375 42.059 0.013 0.000 0.925 75 L HN 0.048 nan 8.230 nan 0.000 0.446 76 c N 0.567 119.328 118.600 0.270 0.000 2.562 76 c HA 0.018 4.700 4.570 0.188 0.000 0.266 76 c C 1.373 175.527 174.090 0.107 0.000 1.382 76 c CA -0.289 56.159 56.329 0.199 0.000 1.742 76 c CB -1.355 41.278 42.510 0.205 0.000 1.812 76 c HN 0.452 nan 8.230 nan 0.000 0.559 77 N N 0.892 119.641 118.700 0.082 0.000 2.727 77 N HA -0.242 4.518 4.740 0.033 0.000 0.251 77 N C -1.023 174.507 175.510 0.033 0.000 1.040 77 N CA 0.501 53.577 53.050 0.044 0.000 0.712 77 N CB -1.086 37.421 38.487 0.035 0.000 0.912 77 N HN 0.554 nan 8.380 nan 0.000 0.545 78 I N -3.856 116.734 120.570 0.033 0.000 2.913 78 I HA 0.511 4.685 4.170 0.006 0.000 0.302 78 I C -2.848 173.264 176.117 -0.009 0.000 1.246 78 I CA -2.344 58.964 61.300 0.013 0.000 1.010 78 I CB 2.400 40.409 38.000 0.015 0.000 1.259 78 I HN -0.491 nan 8.210 nan 0.000 0.434 79 P HA 0.225 4.792 4.420 -0.061 -0.183 0.271 79 P C 1.108 178.335 177.300 -0.122 0.000 1.216 79 P CA -0.155 62.906 63.100 -0.065 0.000 0.776 79 P CB 0.313 31.982 31.700 -0.052 0.000 0.881 80 c N 1.891 120.349 118.600 -0.236 0.000 2.419 80 c HA -0.146 4.232 4.570 -0.320 0.000 0.281 80 c C 1.695 175.525 174.090 -0.433 0.000 1.336 80 c CA 0.256 56.294 56.329 -0.484 0.000 1.770 80 c CB -1.516 40.324 42.510 -1.117 0.000 1.929 80 c HN 0.042 nan 8.230 nan 0.000 0.509 81 S N 1.073 116.614 115.700 -0.264 0.000 2.419 81 S HA -0.191 4.221 4.470 -0.097 0.000 0.233 81 S C 1.954 176.519 174.600 -0.058 0.000 1.016 81 S CA 0.574 58.704 58.200 -0.117 0.000 0.974 81 S CB -0.314 62.853 63.200 -0.055 0.000 0.786 81 S HN 0.029 nan 8.310 nan 0.000 0.492 82 A N 2.101 124.884 122.820 -0.061 0.000 2.070 82 A HA 0.004 4.317 4.320 -0.012 0.000 0.220 82 A C 1.426 179.004 177.584 -0.009 0.000 1.159 82 A CA 0.471 52.493 52.037 -0.025 0.000 0.656 82 A CB -0.196 18.791 19.000 -0.021 0.000 0.800 82 A HN -0.166 nan 8.150 nan 0.000 0.453 83 L N 0.220 121.434 121.223 -0.015 0.000 2.599 83 L HA 0.101 4.456 4.340 0.026 0.000 0.230 83 L C 1.474 178.389 176.870 0.075 0.000 1.141 83 L CA -0.516 54.344 54.840 0.033 0.000 0.877 83 L CB -0.388 41.708 42.059 0.062 0.000 1.009 83 L HN -0.169 nan 8.230 nan 0.000 0.447 84 L N -1.329 119.936 121.223 0.069 0.000 2.818 84 L HA 0.470 4.878 4.340 0.113 0.000 0.243 84 L C 1.269 178.179 176.870 0.068 0.000 1.185 84 L CA -0.684 54.213 54.840 0.094 0.000 0.988 84 L CB -0.561 41.569 42.059 0.118 0.000 1.292 84 L HN -0.249 nan 8.230 nan 0.000 0.519 85 S N 0.588 116.319 115.700 0.052 0.000 2.593 85 S HA 0.115 4.610 4.470 0.040 0.000 0.269 85 S C 1.557 176.197 174.600 0.067 0.000 1.334 85 S CA -0.916 57.312 58.200 0.046 0.000 1.015 85 S CB 1.183 64.402 63.200 0.032 0.000 0.912 85 S HN -0.121 nan 8.310 nan 0.000 0.541 86 S N 1.883 117.618 115.700 0.057 0.000 2.428 86 S HA -0.009 4.519 4.470 0.096 0.000 0.230 86 S C 0.371 175.043 174.600 0.119 0.000 1.014 86 S CA -0.219 58.022 58.200 0.069 0.000 0.957 86 S CB -0.132 63.072 63.200 0.006 0.000 0.784 86 S HN 0.114 nan 8.310 nan 0.000 0.499 87 D N 1.860 122.312 120.400 0.086 0.000 2.308 87 D HA 0.036 4.753 4.640 0.129 0.000 0.251 87 D C 0.414 176.734 176.300 0.034 0.000 1.127 87 D CA -0.280 53.771 54.000 0.085 0.000 0.876 87 D CB 0.787 41.622 40.800 0.058 0.000 1.176 87 D HN -0.423 nan 8.370 nan 0.000 0.446 88 I N 1.508 122.050 120.570 -0.046 0.000 3.684 88 I HA 0.311 4.418 4.170 -0.105 0.000 0.304 88 I C 0.515 176.462 176.117 -0.283 0.000 1.278 88 I CA 0.180 61.367 61.300 -0.188 0.000 1.272 88 I CB -0.503 37.291 38.000 -0.344 0.000 1.029 88 I HN -0.063 nan 8.210 nan 0.000 0.458 89 T N 2.816 117.246 114.554 -0.206 0.000 2.684 89 T HA -0.231 3.918 4.350 -0.335 0.000 0.267 89 T C 1.965 176.606 174.700 -0.098 0.000 1.036 89 T CA 1.654 63.668 62.100 -0.143 0.000 1.148 89 T CB -0.056 68.862 68.868 0.083 0.000 0.863 89 T HN 0.212 nan 8.240 nan 0.000 0.436 90 A N 0.490 123.276 122.820 -0.058 0.000 1.930 90 A HA -0.077 4.226 4.320 -0.029 0.000 0.217 90 A C 2.568 180.119 177.584 -0.054 0.000 1.175 90 A CA 1.689 53.703 52.037 -0.038 0.000 0.627 90 A CB -0.837 18.154 19.000 -0.015 0.000 0.815 90 A HN 0.269 nan 8.150 nan 0.000 0.443 91 S N -0.038 115.619 115.700 -0.072 0.000 2.368 91 S HA -0.287 4.173 4.470 -0.017 0.000 0.225 91 S C 1.794 176.315 174.600 -0.130 0.000 1.030 91 S CA 0.621 58.780 58.200 -0.068 0.000 0.999 91 S CB -0.304 62.857 63.200 -0.065 0.000 0.844 91 S HN 0.213 nan 8.310 nan 0.000 0.459 92 V N 3.244 123.022 119.914 -0.226 0.000 2.358 92 V HA -0.154 3.747 4.120 -0.364 0.000 0.246 92 V C 1.833 177.771 176.094 -0.260 0.000 1.047 92 V CA 1.596 63.706 62.300 -0.315 0.000 1.035 92 V CB -0.347 31.233 31.823 -0.404 0.000 0.658 92 V HN 0.198 nan 8.190 nan 0.000 0.452 93 N N -0.704 117.897 118.700 -0.165 0.000 2.120 93 N HA -0.195 4.449 4.740 -0.159 0.000 0.188 93 N C 1.176 176.630 175.510 -0.094 0.000 1.024 93 N CA 0.947 53.925 53.050 -0.121 0.000 0.852 93 N CB -0.436 38.017 38.487 -0.056 0.000 1.003 93 N HN 0.145 nan 8.380 nan 0.000 0.424 94 c N 1.198 119.760 118.600 -0.063 0.000 2.457 94 c HA 0.051 4.619 4.570 -0.003 0.000 0.278 94 c C 2.117 176.160 174.090 -0.078 0.000 1.309 94 c CA -0.886 55.423 56.329 -0.033 0.000 1.735 94 c CB -1.447 41.071 42.510 0.014 0.000 1.992 94 c HN 0.202 nan 8.230 nan 0.000 0.493 95 A N 1.412 124.204 122.820 -0.047 0.000 1.940 95 A HA -0.329 4.140 4.320 0.247 0.000 0.219 95 A C 1.988 179.588 177.584 0.027 0.000 1.176 95 A CA 1.007 53.099 52.037 0.092 0.000 0.631 95 A CB -0.365 18.655 19.000 0.033 0.000 0.814 95 A HN 0.558 nan 8.150 nan 0.000 0.446 96 K N -0.551 119.731 120.400 -0.196 0.000 2.097 96 K HA -0.174 3.976 4.320 -0.284 0.000 0.206 96 K C 2.167 178.800 176.600 0.054 0.000 1.049 96 K CA 1.611 57.747 56.287 -0.250 0.000 0.933 96 K CB -0.099 32.091 32.500 -0.517 0.000 0.717 96 K HN 0.367 nan 8.250 nan 0.000 0.442 97 K N 1.016 121.419 120.400 0.006 0.000 2.057 97 K HA -0.162 4.229 4.320 0.118 0.000 0.206 97 K C 1.913 178.517 176.600 0.007 0.000 1.050 97 K CA 1.328 57.652 56.287 0.062 0.000 0.935 97 K CB -0.135 32.416 32.500 0.085 0.000 0.715 97 K HN 0.096 nan 8.250 nan 0.000 0.439 98 I N -0.117 120.304 120.570 -0.249 0.000 2.118 98 I HA -0.381 3.252 4.170 -0.895 0.000 0.241 98 I C 1.637 177.695 176.117 -0.098 0.000 1.070 98 I CA 1.203 62.167 61.300 -0.560 0.000 1.327 98 I CB -0.110 37.316 38.000 -0.957 0.000 1.034 98 I HN 0.008 nan 8.210 nan 0.000 0.405 99 V N 0.719 120.697 119.914 0.107 0.000 2.515 99 V HA -0.133 4.072 4.120 0.140 0.000 0.250 99 V C 1.953 178.171 176.094 0.206 0.000 1.058 99 V CA 0.993 63.422 62.300 0.214 0.000 1.064 99 V CB -0.188 31.890 31.823 0.425 0.000 0.675 99 V HN -0.081 nan 8.190 nan 0.000 0.461 100 S N -0.558 115.273 115.700 0.219 0.000 2.453 100 S HA -0.006 4.554 4.470 0.151 0.000 0.231 100 S C 1.321 176.014 174.600 0.156 0.000 1.005 100 S CA 0.513 58.820 58.200 0.178 0.000 0.949 100 S CB -0.002 63.312 63.200 0.189 0.000 0.774 100 S HN 0.064 nan 8.310 nan 0.000 0.510 101 D N 0.188 120.702 120.400 0.189 0.000 2.344 101 D HA 0.075 4.817 4.640 0.170 0.000 0.242 101 D C 1.035 177.460 176.300 0.209 0.000 1.159 101 D CA -0.324 53.810 54.000 0.225 0.000 0.859 101 D CB 0.135 41.158 40.800 0.372 0.000 0.925 101 D HN 0.256 nan 8.370 nan 0.000 0.510 102 G N 0.628 109.524 108.800 0.160 0.000 2.141 102 G HA2 -0.246 3.780 3.960 0.111 0.000 0.242 102 G HA3 -0.246 3.791 3.960 0.129 0.000 0.242 102 G C 0.202 175.186 174.900 0.140 0.000 0.982 102 G CA -0.500 44.681 45.100 0.134 0.000 0.662 102 G HN 0.286 nan 8.290 nan 0.000 0.527 103 N N 1.355 120.140 118.700 0.142 0.000 2.456 103 N HA 0.205 5.004 4.740 0.098 0.000 0.296 103 N C 0.865 176.421 175.510 0.076 0.000 1.102 103 N CA -0.243 52.865 53.050 0.096 0.000 0.924 103 N CB 1.486 40.001 38.487 0.046 0.000 1.186 103 N HN 0.075 nan 8.380 nan 0.000 0.492 104 G N 0.587 109.422 108.800 0.057 0.000 2.574 104 G HA2 0.175 4.213 3.960 0.131 0.000 0.248 104 G HA3 0.175 4.199 3.960 0.108 0.000 0.248 104 G C 0.927 175.708 174.900 -0.198 0.000 1.422 104 G CA -0.585 44.536 45.100 0.036 0.000 1.051 104 G HN 0.022 nan 8.290 nan 0.000 0.560 105 M N 0.165 119.381 119.600 -0.641 0.000 2.632 105 M HA -0.035 4.268 4.480 -0.295 0.000 0.256 105 M C 1.259 177.347 176.300 -0.354 0.000 1.080 105 M CA 0.093 54.872 55.300 -0.868 0.000 1.084 105 M CB -0.049 31.199 32.600 -2.254 0.000 1.439 105 M HN -0.022 nan 8.290 nan 0.000 0.509 106 N N 1.148 119.795 118.700 -0.088 0.000 2.513 106 N HA -0.173 4.824 4.740 0.428 0.000 0.187 106 N C 1.146 176.685 175.510 0.049 0.000 1.056 106 N CA 0.178 53.335 53.050 0.178 0.000 0.907 106 N CB -0.020 38.560 38.487 0.155 0.000 0.954 106 N HN 0.122 nan 8.380 nan 0.000 0.445 107 A N 0.094 122.840 122.820 -0.123 0.000 2.070 107 A HA -0.043 4.136 4.320 -0.236 0.000 0.220 107 A C 0.332 177.661 177.584 -0.425 0.000 1.159 107 A CA 0.352 52.178 52.037 -0.352 0.000 0.656 107 A CB -0.308 18.285 19.000 -0.678 0.000 0.800 107 A HN -0.035 nan 8.150 nan 0.000 0.453 108 W N 0.766 122.039 121.300 -0.045 0.000 2.291 108 W HA 0.228 4.884 4.660 -0.007 0.000 0.312 108 W C 0.522 177.086 176.519 0.075 0.000 1.061 108 W CA -1.883 55.464 57.345 0.004 0.000 1.296 108 W CB 0.853 30.304 29.460 -0.016 0.000 1.223 108 W HN -0.427 nan 8.180 nan 0.000 0.421 109 V N 4.773 124.793 119.914 0.177 0.000 2.392 109 V HA -0.364 3.819 4.120 0.106 0.000 0.249 109 V C 1.788 177.953 176.094 0.119 0.000 1.059 109 V CA 1.445 63.814 62.300 0.115 0.000 1.051 109 V CB -0.495 31.355 31.823 0.046 0.000 0.658 109 V HN 0.107 nan 8.190 nan 0.000 0.455 110 A N -1.026 121.889 122.820 0.159 0.000 1.968 110 A HA -0.216 4.108 4.320 0.008 0.000 0.217 110 A C 2.033 179.667 177.584 0.083 0.000 1.169 110 A CA 1.256 53.350 52.037 0.095 0.000 0.638 110 A CB -1.017 18.066 19.000 0.138 0.000 0.812 110 A HN 0.550 nan 8.150 nan 0.000 0.446 111 W N 0.717 122.030 121.300 0.022 0.000 2.355 111 W HA -0.170 4.449 4.660 -0.069 0.000 0.309 111 W C 2.282 178.778 176.519 -0.038 0.000 1.206 111 W CA 0.370 57.692 57.345 -0.038 0.000 1.284 111 W CB -0.229 29.189 29.460 -0.071 0.000 1.145 111 W HN 0.189 nan 8.180 nan 0.000 0.502 112 R N 0.145 120.715 120.500 0.117 0.000 2.096 112 R HA -0.172 3.945 4.340 -0.371 0.000 0.235 112 R C 1.619 177.777 176.300 -0.236 0.000 1.127 112 R CA 1.839 57.875 56.100 -0.106 0.000 0.968 112 R CB -0.474 29.896 30.300 0.116 0.000 0.861 112 R HN 0.191 nan 8.270 nan 0.000 0.440 113 N N -0.207 118.390 118.700 -0.172 0.000 2.409 113 N HA 0.001 4.640 4.740 -0.169 0.000 0.174 113 N C 0.976 176.321 175.510 -0.276 0.000 1.037 113 N CA 0.794 53.732 53.050 -0.186 0.000 0.898 113 N CB 0.320 38.730 38.487 -0.128 0.000 1.010 113 N HN 0.253 nan 8.380 nan 0.000 0.445 114 R N -1.206 119.079 120.500 -0.358 0.000 2.517 114 R HA 0.266 4.344 4.340 -0.436 0.000 0.265 114 R C 0.318 176.378 176.300 -0.401 0.000 0.921 114 R CA -0.189 55.617 56.100 -0.491 0.000 1.054 114 R CB 0.633 30.390 30.300 -0.905 0.000 1.340 114 R HN -0.219 nan 8.270 nan 0.000 0.551 115 c N -0.074 118.262 118.600 -0.441 0.000 2.553 115 c HA 0.233 4.721 4.570 -0.137 0.000 0.447 115 c C 0.773 174.519 174.090 -0.572 0.000 1.351 115 c CA -1.273 54.809 56.329 -0.411 0.000 2.354 115 c CB -0.053 42.182 42.510 -0.459 0.000 2.905 115 c HN -0.073 nan 8.230 nan 0.000 0.554 116 K N 3.357 123.147 120.400 -1.016 0.000 2.511 116 K HA -0.155 3.684 4.320 -0.801 0.000 0.280 116 K C 1.024 177.406 176.600 -0.362 0.000 1.008 116 K CA 0.480 56.261 56.287 -0.843 0.000 1.050 116 K CB 0.373 32.268 32.500 -1.008 0.000 0.889 116 K HN 0.026 nan 8.250 nan 0.000 0.484 117 G N 3.312 111.995 108.800 -0.195 0.000 2.179 117 G HA2 -0.103 3.826 3.960 -0.051 0.000 0.260 117 G HA3 -0.103 3.793 3.960 -0.106 0.000 0.260 117 G C -0.085 174.778 174.900 -0.061 0.000 0.977 117 G CA -0.299 44.744 45.100 -0.096 0.000 0.641 117 G HN 0.580 nan 8.290 nan 0.000 0.533 118 T N -0.181 114.340 114.554 -0.055 0.000 2.897 118 T HA 0.130 4.476 4.350 -0.006 0.000 0.278 118 T C -0.459 174.271 174.700 0.051 0.000 0.981 118 T CA -0.765 61.337 62.100 0.003 0.000 0.973 118 T CB 1.084 69.972 68.868 0.033 0.000 1.092 118 T HN -0.487 nan 8.240 nan 0.000 0.543 119 D N 2.834 123.270 120.400 0.060 0.000 2.470 119 D HA 0.047 4.728 4.640 0.068 0.000 0.226 119 D C 1.785 178.163 176.300 0.131 0.000 1.196 119 D CA -0.701 53.339 54.000 0.067 0.000 0.979 119 D CB 0.234 41.047 40.800 0.021 0.000 1.059 119 D HN -0.135 nan 8.370 nan 0.000 0.515 120 V N 4.038 124.073 119.914 0.202 0.000 3.141 120 V HA -0.188 4.291 4.120 0.599 0.000 0.265 120 V C 1.704 177.989 176.094 0.319 0.000 1.126 120 V CA 0.836 63.359 62.300 0.371 0.000 1.141 120 V CB -0.122 31.898 31.823 0.328 0.000 0.743 120 V HN 0.008 nan 8.190 nan 0.000 0.492 121 Q N 1.151 121.056 119.800 0.176 0.000 2.291 121 Q HA -0.102 4.337 4.340 0.164 0.000 0.205 121 Q C 1.830 177.872 176.000 0.070 0.000 0.970 121 Q CA 0.318 56.199 55.803 0.130 0.000 0.876 121 Q CB 0.027 28.814 28.738 0.081 0.000 0.935 121 Q HN 0.421 nan 8.270 nan 0.000 0.455 122 A N 0.372 123.182 122.820 -0.016 0.000 2.032 122 A HA -0.129 4.116 4.320 -0.125 0.000 0.221 122 A C 0.938 178.367 177.584 -0.259 0.000 1.165 122 A CA 0.295 52.219 52.037 -0.189 0.000 0.645 122 A CB -0.542 18.256 19.000 -0.336 0.000 0.807 122 A HN 0.117 nan 8.150 nan 0.000 0.453 123 W N -1.388 119.959 121.300 0.078 0.000 2.800 123 W HA -0.107 4.608 4.660 0.091 0.000 0.249 123 W C 0.921 177.484 176.519 0.073 0.000 1.294 123 W CA -0.124 57.275 57.345 0.089 0.000 1.402 123 W CB 0.518 30.046 29.460 0.114 0.000 1.126 123 W HN -0.391 nan 8.180 nan 0.000 0.652 124 I N -4.429 116.265 120.570 0.207 0.000 4.154 124 I HA 0.399 4.653 4.170 0.140 0.000 0.334 124 I C 0.868 177.028 176.117 0.073 0.000 1.371 124 I CA -0.615 60.768 61.300 0.139 0.000 1.110 124 I CB 0.114 38.195 38.000 0.136 0.000 1.085 124 I HN -0.515 nan 8.210 nan 0.000 0.398 125 R N 3.852 124.376 120.500 0.039 0.000 2.522 125 R HA -0.065 4.288 4.340 0.021 0.000 0.284 125 R C 0.791 177.095 176.300 0.007 0.000 1.032 125 R CA 0.505 56.611 56.100 0.011 0.000 1.049 125 R CB 0.262 30.549 30.300 -0.022 0.000 0.956 125 R HN -0.148 nan 8.270 nan 0.000 0.422 126 G N 4.272 113.079 108.800 0.010 0.000 2.199 126 G HA2 -0.179 3.786 3.960 0.007 0.000 0.254 126 G HA3 -0.179 3.783 3.960 0.004 0.000 0.254 126 G C -0.279 174.631 174.900 0.017 0.000 0.982 126 G CA -0.601 44.504 45.100 0.009 0.000 0.632 126 G HN 0.457 nan 8.290 nan 0.000 0.529 127 c N 1.977 120.592 118.600 0.026 0.000 2.466 127 c HA 0.170 4.754 4.570 0.024 0.000 0.379 127 c C 0.644 174.748 174.090 0.024 0.000 1.251 127 c CA -1.330 55.016 56.329 0.028 0.000 2.263 127 c CB -0.060 42.473 42.510 0.038 0.000 2.511 127 c HN -0.283 nan 8.230 nan 0.000 0.573 128 R N 3.064 123.576 120.500 0.020 0.000 2.296 128 R HA 0.243 4.593 4.340 0.016 0.000 0.323 128 R C -0.228 176.084 176.300 0.019 0.000 1.067 128 R CA -0.186 55.924 56.100 0.017 0.000 0.946 128 R CB -0.139 30.169 30.300 0.014 0.000 0.991 128 R HN 0.143 nan 8.270 nan 0.000 0.448 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.353 4.340 0.021 0.000 0.249 129 L CA 0.000 54.852 54.840 0.021 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502