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 3inb_1_C DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.304 174.090 0.356 0.000 1.270 1 c CA 0.000 56.490 56.329 0.269 0.000 1.963 1 c CB 0.000 42.542 42.510 0.054 0.000 2.134 2 E N 1.578 121.935 120.200 0.261 0.000 2.468 2 E HA 0.054 4.401 4.350 -0.004 0.000 0.263 2 E C 0.232 177.004 176.600 0.286 0.000 1.192 2 E CA 0.629 57.161 56.400 0.220 0.000 1.016 2 E CB 0.546 30.354 29.700 0.180 0.000 0.980 2 E HN 0.552 nan 8.360 nan 0.000 0.467 3 E N 2.662 122.979 120.200 0.196 0.000 2.161 3 E HA 0.139 4.487 4.350 -0.004 0.000 0.263 3 E C -2.130 174.654 176.600 0.307 0.000 1.185 3 E CA -1.382 55.167 56.400 0.247 0.000 0.938 3 E CB 0.311 30.081 29.700 0.116 0.000 1.023 3 E HN 0.331 nan 8.360 nan 0.000 0.433 4 P HA 0.014 nan 4.420 nan 0.000 0.272 4 P C -2.353 175.054 177.300 0.179 0.000 1.243 4 P CA -0.848 62.480 63.100 0.380 0.000 0.803 4 P CB -0.243 31.639 31.700 0.303 0.000 0.974 5 P HA -0.036 nan 4.420 nan 0.000 0.270 5 P C -0.552 176.647 177.300 -0.170 0.000 1.181 5 P CA 0.922 63.937 63.100 -0.142 0.000 0.767 5 P CB 0.072 31.621 31.700 -0.251 0.000 0.799 6 T N 1.151 115.452 114.554 -0.421 0.000 2.883 6 T HA 0.699 5.047 4.350 -0.004 0.000 0.301 6 T C -0.709 173.556 174.700 -0.725 0.000 1.158 6 T CA -0.197 61.685 62.100 -0.363 0.000 1.007 6 T CB 0.850 69.681 68.868 -0.061 0.000 1.186 6 T HN 0.121 nan 8.240 nan 0.000 0.499 7 F N 0.376 120.175 119.950 -0.252 0.000 2.691 7 F HA 0.419 4.944 4.527 -0.004 0.000 0.334 7 F C 1.574 177.264 175.800 -0.185 0.000 1.107 7 F CA -1.104 56.763 58.000 -0.222 0.000 0.991 7 F CB 1.301 40.121 39.000 -0.300 0.000 1.400 7 F HN 0.723 nan 8.300 nan 0.000 0.503 8 E N 0.235 120.465 120.200 0.050 0.000 2.447 8 E HA 0.161 4.509 4.350 -0.004 0.000 0.195 8 E C 1.268 177.707 176.600 -0.268 0.000 1.028 8 E CA 0.850 57.209 56.400 -0.067 0.000 0.876 8 E CB 0.195 29.888 29.700 -0.011 0.000 0.885 8 E HN 0.616 nan 8.360 nan 0.000 0.500 9 A N 1.116 123.782 122.820 -0.258 0.000 1.903 9 A HA 0.170 4.488 4.320 -0.004 0.000 0.213 9 A C 1.135 178.476 177.584 -0.405 0.000 1.185 9 A CA 0.539 52.274 52.037 -0.504 0.000 0.628 9 A CB -0.040 18.770 19.000 -0.316 0.000 0.830 9 A HN 0.222 nan 8.150 nan 0.000 0.446 10 M N 0.421 119.901 119.600 -0.200 0.000 2.023 10 M HA 0.252 4.730 4.480 -0.004 0.000 0.325 10 M C -0.317 176.099 176.300 0.193 0.000 0.963 10 M CA 0.116 55.406 55.300 -0.017 0.000 0.928 10 M CB 1.655 34.212 32.600 -0.071 0.000 1.429 10 M HN 0.324 nan 8.290 nan 0.000 0.404 11 E N 3.685 123.956 120.200 0.118 0.000 1.842 11 E HA 0.105 4.453 4.350 -0.004 0.000 0.278 11 E C -0.581 176.092 176.600 0.122 0.000 1.171 11 E CA -0.551 55.917 56.400 0.114 0.000 1.127 11 E CB 0.300 30.021 29.700 0.035 0.000 1.100 11 E HN 0.578 nan 8.360 nan 0.000 0.456 12 L N 4.524 125.858 121.223 0.185 0.000 2.742 12 L HA -0.189 4.149 4.340 -0.004 0.000 0.297 12 L C 0.666 177.451 176.870 -0.143 0.000 1.238 12 L CA 0.841 55.558 54.840 -0.206 0.000 0.895 12 L CB 0.025 41.746 42.059 -0.563 0.000 1.166 12 L HN 0.502 nan 8.230 nan 0.000 0.494 13 I N 4.330 124.795 120.570 -0.175 0.000 3.741 13 I HA 0.195 4.362 4.170 -0.004 0.000 0.340 13 I C 1.238 177.302 176.117 -0.087 0.000 1.079 13 I CA 0.519 61.753 61.300 -0.110 0.000 2.874 13 I CB -1.760 36.164 38.000 -0.125 0.000 1.884 13 I HN 0.911 nan 8.210 nan 0.000 1.362 14 G N 4.410 113.176 108.800 -0.056 0.000 2.662 14 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.236 14 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.236 14 G C -0.338 174.548 174.900 -0.023 0.000 1.212 14 G CA -0.022 45.059 45.100 -0.032 0.000 0.968 14 G HN 0.635 nan 8.290 nan 0.000 0.576 15 K N 0.901 121.295 120.400 -0.009 0.000 2.395 15 K HA 0.691 5.009 4.320 -0.004 0.000 0.247 15 K C -2.170 174.453 176.600 0.039 0.000 0.973 15 K CA -1.265 55.029 56.287 0.012 0.000 0.828 15 K CB 2.243 34.750 32.500 0.012 0.000 1.272 15 K HN 0.467 nan 8.250 nan 0.000 0.439 16 P HA 0.455 nan 4.420 nan 0.000 0.349 16 P C -0.312 176.998 177.300 0.016 0.000 1.263 16 P CA -0.561 62.588 63.100 0.082 0.000 0.783 16 P CB 0.974 32.735 31.700 0.101 0.000 1.657 17 K N -1.557 118.817 120.400 -0.043 0.000 3.183 17 K HA 0.126 4.444 4.320 -0.004 0.000 0.233 17 K C -1.832 174.733 176.600 -0.059 0.000 2.202 17 K CA 0.242 56.504 56.287 -0.041 0.000 1.490 17 K CB -0.495 31.988 32.500 -0.029 0.000 2.493 17 K HN 0.261 nan 8.250 nan 0.000 0.551 18 P HA 0.225 nan 4.420 nan 0.000 0.283 18 P C -1.013 176.243 177.300 -0.073 0.000 0.837 18 P CA 0.262 63.327 63.100 -0.058 0.000 1.409 18 P CB 1.005 32.702 31.700 -0.005 0.000 0.860 19 Y N -0.953 119.148 120.300 -0.331 0.000 2.656 19 Y HA 0.642 5.191 4.550 -0.002 0.000 0.334 19 Y C -2.006 173.640 175.900 -0.423 0.000 1.179 19 Y CA -1.451 56.442 58.100 -0.345 0.000 1.050 19 Y CB 0.590 38.985 38.460 -0.108 0.000 1.308 19 Y HN -0.162 nan 8.280 nan 0.000 0.456 20 Y N 1.955 121.772 120.300 -0.805 0.000 2.420 20 Y HA 0.393 4.941 4.550 -0.003 0.000 0.334 20 Y C 0.504 175.828 175.900 -0.961 0.000 1.094 20 Y CA -1.064 56.627 58.100 -0.682 0.000 1.126 20 Y CB 1.070 39.393 38.460 -0.228 0.000 1.217 20 Y HN 0.541 nan 8.280 nan 0.000 0.462 21 E N 1.517 121.528 120.200 -0.314 0.000 2.468 21 E HA -0.018 4.329 4.350 -0.004 0.000 0.263 21 E C -0.453 176.104 176.600 -0.072 0.000 1.192 21 E CA 0.324 56.637 56.400 -0.146 0.000 1.016 21 E CB 0.571 30.248 29.700 -0.039 0.000 0.980 21 E HN 0.328 nan 8.360 nan 0.000 0.467 22 I N 0.122 120.696 120.570 0.006 0.000 2.385 22 I HA 0.179 4.347 4.170 -0.004 0.000 0.294 22 I C 1.441 177.562 176.117 0.007 0.000 0.988 22 I CA 0.295 61.599 61.300 0.007 0.000 1.265 22 I CB 0.274 38.309 38.000 0.058 0.000 1.388 22 I HN 0.789 nan 8.210 nan 0.000 0.480 23 G N 4.775 113.578 108.800 0.005 0.000 2.176 23 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.253 23 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.253 23 G C 0.093 174.996 174.900 0.005 0.000 0.979 23 G CA 0.314 45.421 45.100 0.012 0.000 0.641 23 G HN 0.754 nan 8.290 nan 0.000 0.530 24 E N 0.087 120.288 120.200 0.000 0.000 2.232 24 E HA 0.808 5.156 4.350 -0.004 0.000 0.264 24 E C 0.375 176.960 176.600 -0.025 0.000 0.973 24 E CA -0.977 55.412 56.400 -0.018 0.000 0.849 24 E CB 1.339 31.028 29.700 -0.018 0.000 1.198 24 E HN 0.693 nan 8.360 nan 0.000 0.407 25 R N -0.141 120.310 120.500 -0.082 0.000 2.947 25 R HA 0.795 5.132 4.340 -0.004 0.000 0.253 25 R C -1.669 174.507 176.300 -0.207 0.000 1.208 25 R CA -1.043 54.996 56.100 -0.101 0.000 1.012 25 R CB 1.817 32.066 30.300 -0.084 0.000 1.267 25 R HN 0.404 nan 8.270 nan 0.000 0.473 26 V N 1.152 120.950 119.914 -0.194 0.000 2.823 26 V HA 0.261 4.378 4.120 -0.004 0.000 0.296 26 V C -1.657 174.354 176.094 -0.139 0.000 1.250 26 V CA -0.718 61.450 62.300 -0.222 0.000 0.939 26 V CB 2.227 33.843 31.823 -0.345 0.000 1.062 26 V HN 0.866 nan 8.190 nan 0.000 0.433 27 D N 4.660 124.990 120.400 -0.116 0.000 2.283 27 D HA 0.336 4.974 4.640 -0.004 0.000 0.248 27 D C -1.099 175.133 176.300 -0.113 0.000 1.072 27 D CA 0.053 54.031 54.000 -0.038 0.000 0.929 27 D CB 1.951 42.729 40.800 -0.037 0.000 1.182 27 D HN 0.471 nan 8.370 nan 0.000 0.433 28 Y N 0.574 120.838 120.300 -0.060 0.000 2.453 28 Y HA 0.211 4.759 4.550 -0.004 0.000 0.326 28 Y C 1.046 176.906 175.900 -0.067 0.000 1.186 28 Y CA -0.331 57.736 58.100 -0.055 0.000 1.200 28 Y CB 1.760 40.191 38.460 -0.048 0.000 1.247 28 Y HN 0.198 nan 8.280 nan 0.000 0.482 29 K N 0.666 121.149 120.400 0.138 0.000 2.651 29 K HA 0.761 5.078 4.320 -0.004 0.000 0.283 29 K C -1.375 175.286 176.600 0.102 0.000 1.018 29 K CA -0.510 55.820 56.287 0.072 0.000 1.127 29 K CB 0.817 33.341 32.500 0.039 0.000 1.501 29 K HN 0.782 nan 8.250 nan 0.000 0.608 30 c N -0.367 118.281 118.600 0.079 0.000 2.985 30 c HA 0.500 5.068 4.570 -0.004 0.000 0.332 30 c C -0.988 173.114 174.090 0.020 0.000 1.164 30 c CA -1.584 54.763 56.329 0.029 0.000 1.347 30 c CB 0.871 43.408 42.510 0.045 0.000 1.764 30 c HN 0.704 nan 8.230 nan 0.000 0.489 31 K N 1.364 121.699 120.400 -0.108 0.000 2.485 31 K HA 0.063 4.381 4.320 -0.004 0.000 0.277 31 K C 0.332 177.000 176.600 0.112 0.000 0.990 31 K CA 0.333 56.591 56.287 -0.048 0.000 0.994 31 K CB 0.573 32.980 32.500 -0.155 0.000 0.906 31 K HN 0.769 nan 8.250 nan 0.000 0.488 32 K N 0.459 120.913 120.400 0.089 0.000 2.572 32 K HA -0.271 4.047 4.320 -0.004 0.000 0.273 32 K C 0.929 177.615 176.600 0.143 0.000 0.990 32 K CA 1.510 57.854 56.287 0.095 0.000 1.097 32 K CB -0.132 32.395 32.500 0.045 0.000 0.819 32 K HN 0.860 nan 8.250 nan 0.000 0.482 33 G N 2.040 110.887 108.800 0.079 0.000 2.199 33 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.254 33 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.254 33 G C -0.644 174.147 174.900 -0.182 0.000 0.982 33 G CA 0.436 45.505 45.100 -0.051 0.000 0.632 33 G HN 0.533 nan 8.290 nan 0.000 0.529 34 Y N 0.313 120.560 120.300 -0.088 0.000 2.496 34 Y HA 0.731 5.279 4.550 -0.004 0.000 0.331 34 Y C 0.564 176.472 175.900 0.015 0.000 1.140 34 Y CA -1.290 56.748 58.100 -0.105 0.000 1.166 34 Y CB 1.242 39.690 38.460 -0.020 0.000 1.249 34 Y HN 0.340 nan 8.280 nan 0.000 0.479 35 F N -0.329 119.789 119.950 0.280 0.000 2.588 35 F HA 0.569 5.094 4.527 -0.004 0.000 0.310 35 F C -1.688 174.267 175.800 0.258 0.000 1.082 35 F CA -1.719 56.414 58.000 0.221 0.000 0.929 35 F CB 1.414 40.494 39.000 0.133 0.000 1.254 35 F HN 0.427 nan 8.300 nan 0.000 0.455 36 Y N 4.264 124.800 120.300 0.394 0.000 2.327 36 Y HA 0.599 5.147 4.550 -0.003 0.000 0.336 36 Y C -0.913 175.083 175.900 0.160 0.000 1.035 36 Y CA -0.932 57.323 58.100 0.259 0.000 1.165 36 Y CB 0.892 39.440 38.460 0.147 0.000 1.181 36 Y HN 0.732 nan 8.280 nan 0.000 0.494 37 I N 9.169 129.399 120.570 -0.565 0.000 2.493 37 I HA 0.443 4.611 4.170 -0.004 0.000 0.298 37 I C -2.371 173.188 176.117 -0.931 0.000 0.998 37 I CA -2.747 58.188 61.300 -0.608 0.000 1.137 37 I CB 2.127 39.907 38.000 -0.367 0.000 1.310 37 I HN 0.575 nan 8.210 nan 0.000 0.445 38 P HA 0.326 nan 4.420 nan 0.000 0.276 38 P C -2.367 174.834 177.300 -0.165 0.000 1.252 38 P CA -0.964 61.973 63.100 -0.271 0.000 0.802 38 P CB 0.178 31.833 31.700 -0.075 0.000 1.035 39 P HA 0.095 nan 4.420 nan 0.000 0.229 39 P C -0.040 177.321 177.300 0.101 0.000 1.160 39 P CA 0.334 63.451 63.100 0.028 0.000 0.855 39 P CB 0.093 31.809 31.700 0.025 0.000 0.898 40 L N 0.874 122.124 121.223 0.046 0.000 2.714 40 L HA -0.083 4.255 4.340 -0.004 0.000 0.301 40 L C 0.966 177.898 176.870 0.104 0.000 1.248 40 L CA -0.034 54.836 54.840 0.051 0.000 0.885 40 L CB -1.609 40.457 42.059 0.012 0.000 1.143 40 L HN 0.060 nan 8.230 nan 0.000 0.500 41 A N 3.190 125.994 122.820 -0.026 0.000 2.524 41 A HA 0.177 4.494 4.320 -0.004 0.000 0.250 41 A C 1.057 178.547 177.584 -0.156 0.000 1.078 41 A CA 0.336 52.277 52.037 -0.161 0.000 0.761 41 A CB -0.103 18.608 19.000 -0.482 0.000 1.012 41 A HN 0.803 nan 8.150 nan 0.000 0.500 42 T N 3.447 117.952 114.554 -0.081 0.000 3.240 42 T HA 0.293 4.640 4.350 -0.004 0.000 0.248 42 T C 0.097 174.804 174.700 0.011 0.000 0.929 42 T CA -0.124 61.946 62.100 -0.050 0.000 0.939 42 T CB -1.072 67.743 68.868 -0.089 0.000 1.114 42 T HN 0.887 nan 8.240 nan 0.000 0.558 43 H N -2.005 117.048 119.070 -0.027 0.000 3.012 43 H HA 0.612 5.167 4.556 -0.002 0.000 0.367 43 H C -1.755 173.527 175.328 -0.077 0.000 1.211 43 H CA -0.757 55.266 56.048 -0.041 0.000 1.139 43 H CB 1.790 31.519 29.762 -0.054 0.000 1.838 43 H HN 0.126 nan 8.280 nan 0.000 0.550 44 T N 2.339 116.934 114.554 0.068 0.000 2.900 44 T HA 0.613 4.960 4.350 -0.004 0.000 0.295 44 T C -1.023 173.664 174.700 -0.022 0.000 1.044 44 T CA -0.616 61.408 62.100 -0.126 0.000 0.995 44 T CB 0.892 69.419 68.868 -0.569 0.000 1.072 44 T HN 0.546 nan 8.240 nan 0.000 0.473 45 I N 2.575 123.252 120.570 0.178 0.000 2.686 45 I HA 0.394 4.562 4.170 -0.004 0.000 0.295 45 I C 0.309 176.785 176.117 0.599 0.000 1.114 45 I CA -1.073 60.402 61.300 0.292 0.000 1.038 45 I CB 1.959 40.055 38.000 0.160 0.000 1.238 45 I HN 0.641 nan 8.210 nan 0.000 0.420 46 c N 3.003 121.823 118.600 0.368 0.000 2.553 46 c HA 0.441 5.008 4.570 -0.004 0.000 0.345 46 c C -0.081 173.965 174.090 -0.072 0.000 1.369 46 c CA 0.663 56.985 56.329 -0.011 0.000 2.447 46 c CB 0.606 43.003 42.510 -0.188 0.000 2.358 46 c HN 0.894 nan 8.230 nan 0.000 0.676 47 D N 0.085 120.326 120.400 -0.263 0.000 2.654 47 D HA 0.367 5.005 4.640 -0.004 0.000 0.231 47 D C -1.064 175.184 176.300 -0.087 0.000 1.239 47 D CA -0.459 53.462 54.000 -0.132 0.000 0.790 47 D CB 1.096 41.829 40.800 -0.112 0.000 1.480 47 D HN 0.604 nan 8.370 nan 0.000 0.442 48 R N 1.873 122.387 120.500 0.023 0.000 2.540 48 R HA 0.538 4.875 4.340 -0.004 0.000 0.287 48 R C 0.356 176.692 176.300 0.060 0.000 0.980 48 R CA 0.057 56.213 56.100 0.092 0.000 0.966 48 R CB 0.450 30.798 30.300 0.080 0.000 1.106 48 R HN 0.764 nan 8.270 nan 0.000 0.480 49 N N 0.393 119.138 118.700 0.074 0.000 2.915 49 N HA -0.262 4.476 4.740 -0.004 0.000 0.192 49 N C -0.488 175.076 175.510 0.090 0.000 1.128 49 N CA 0.974 54.058 53.050 0.056 0.000 1.079 49 N CB -0.874 37.636 38.487 0.037 0.000 0.964 49 N HN 0.887 nan 8.380 nan 0.000 0.561 50 H N -0.529 118.491 119.070 -0.084 0.000 2.992 50 H HA -0.130 4.423 4.556 -0.004 0.000 0.266 50 H C -1.137 174.038 175.328 -0.255 0.000 1.200 50 H CA 1.704 57.653 56.048 -0.165 0.000 1.135 50 H CB -1.496 28.195 29.762 -0.120 0.000 1.282 50 H HN 0.522 nan 8.280 nan 0.000 0.351 51 T N -1.508 112.946 114.554 -0.167 0.000 2.881 51 T HA 0.515 4.862 4.350 -0.004 0.000 0.290 51 T C -0.478 174.229 174.700 0.012 0.000 1.000 51 T CA -0.682 61.337 62.100 -0.135 0.000 0.978 51 T CB 1.399 70.285 68.868 0.030 0.000 0.997 51 T HN 0.379 nan 8.240 nan 0.000 0.443 52 W N 2.793 124.101 121.300 0.014 0.000 2.520 52 W HA 0.652 5.309 4.660 -0.005 0.000 0.323 52 W C 0.337 176.875 176.519 0.032 0.000 1.062 52 W CA -2.612 54.745 57.345 0.019 0.000 1.215 52 W CB 0.121 29.589 29.460 0.013 0.000 1.340 52 W HN 0.486 nan 8.180 nan 0.000 0.516 53 L N 3.306 124.681 121.223 0.254 0.000 2.633 53 L HA 0.187 4.524 4.340 -0.004 0.000 0.235 53 L C -1.501 175.410 176.870 0.069 0.000 1.163 53 L CA -0.736 54.190 54.840 0.142 0.000 0.859 53 L CB -2.025 40.090 42.059 0.094 0.000 0.973 53 L HN 0.174 nan 8.230 nan 0.000 0.451 54 P HA -0.151 nan 4.420 nan 0.000 0.274 54 P C 0.368 177.644 177.300 -0.041 0.000 1.177 54 P CA 1.439 64.459 63.100 -0.135 0.000 0.766 54 P CB 0.330 31.741 31.700 -0.481 0.000 0.771 55 V N -1.519 118.372 119.914 -0.038 0.000 6.588 55 V HA 0.562 4.680 4.120 -0.004 0.000 0.141 55 V C 0.081 176.101 176.094 -0.124 0.000 1.365 55 V CA 0.076 62.327 62.300 -0.081 0.000 1.050 55 V CB 0.249 31.974 31.823 -0.163 0.000 2.186 55 V HN 0.494 nan 8.190 nan 0.000 0.316 56 S N 1.273 116.795 115.700 -0.296 0.000 2.677 56 S HA 0.706 5.174 4.470 -0.004 0.000 0.304 56 S C -0.494 173.692 174.600 -0.690 0.000 1.108 56 S CA 0.281 58.267 58.200 -0.357 0.000 0.944 56 S CB 1.807 64.883 63.200 -0.206 0.000 1.127 56 S HN 0.987 nan 8.310 nan 0.000 0.511 57 D N -1.240 118.840 120.400 -0.533 0.000 2.480 57 D HA 0.020 4.657 4.640 -0.004 0.000 0.276 57 D C -0.153 175.991 176.300 -0.260 0.000 1.294 57 D CA -0.129 53.577 54.000 -0.489 0.000 0.829 57 D CB -0.496 39.927 40.800 -0.628 0.000 1.242 57 D HN 0.314 nan 8.370 nan 0.000 0.513 58 D N 1.810 122.080 120.400 -0.216 0.000 2.149 58 D HA -0.131 4.506 4.640 -0.004 0.000 0.198 58 D C 1.978 178.171 176.300 -0.178 0.000 0.990 58 D CA 1.680 55.563 54.000 -0.194 0.000 0.839 58 D CB -0.025 40.708 40.800 -0.110 0.000 0.948 58 D HN 0.416 nan 8.370 nan 0.000 0.460 59 A N 0.438 123.217 122.820 -0.067 0.000 1.930 59 A HA -0.090 4.227 4.320 -0.004 0.000 0.217 59 A C 1.447 179.128 177.584 0.161 0.000 1.175 59 A CA 0.411 52.484 52.037 0.060 0.000 0.627 59 A CB -0.307 18.744 19.000 0.083 0.000 0.815 59 A HN 0.294 nan 8.150 nan 0.000 0.443 60 c N 0.063 118.716 118.600 0.087 0.000 2.499 60 c HA 0.556 5.124 4.570 -0.004 0.000 0.386 60 c C -0.160 174.051 174.090 0.202 0.000 1.293 60 c CA -0.490 55.970 56.329 0.219 0.000 1.884 60 c CB -1.609 40.978 42.510 0.128 0.000 2.509 60 c HN 0.492 nan 8.230 nan 0.000 0.566 61 Y N 1.889 122.335 120.300 0.245 0.000 2.568 61 Y HA 0.601 5.148 4.550 -0.004 0.000 0.327 61 Y C 0.444 176.154 175.900 -0.317 0.000 1.163 61 Y CA -0.775 57.365 58.100 0.066 0.000 1.219 61 Y CB 0.890 39.481 38.460 0.218 0.000 1.308 61 Y HN 0.488 nan 8.280 nan 0.000 0.503 62 R N 0.667 121.035 120.500 -0.220 0.000 2.229 62 R HA 0.319 4.657 4.340 -0.004 0.000 0.332 62 R C -0.725 175.303 176.300 -0.454 0.000 0.989 62 R CA -0.900 54.975 56.100 -0.374 0.000 0.842 62 R CB 0.440 30.648 30.300 -0.154 0.000 1.119 62 R HN 0.411 nan 8.270 nan 0.000 0.456 63 E N 1.600 121.474 120.200 -0.543 0.000 2.521 63 E HA -0.026 4.322 4.350 -0.004 0.000 0.270 63 E C -0.454 176.076 176.600 -0.117 0.000 1.082 63 E CA 0.826 57.013 56.400 -0.355 0.000 0.997 63 E CB 0.510 30.093 29.700 -0.195 0.000 0.990 63 E HN 0.679 nan 8.360 nan 0.000 0.458 64 T N 0.997 115.545 114.554 -0.010 0.000 2.907 64 T HA 0.495 4.843 4.350 -0.004 0.000 0.292 64 T C -0.530 174.170 174.700 0.001 0.000 1.043 64 T CA -0.878 61.237 62.100 0.025 0.000 1.003 64 T CB 1.082 70.013 68.868 0.105 0.000 1.084 64 T HN 0.446 nan 8.240 nan 0.000 0.483 65 c N 3.048 121.618 118.600 -0.049 0.000 2.463 65 c HA 0.505 5.073 4.570 -0.004 0.000 0.380 65 c C -1.831 172.410 174.090 0.253 0.000 1.264 65 c CA -0.964 55.261 56.329 -0.174 0.000 2.161 65 c CB -0.020 41.879 42.510 -1.019 0.000 2.515 65 c HN 0.712 nan 8.230 nan 0.000 0.565 66 P HA -0.138 nan 4.420 nan 0.000 0.271 66 P C -0.703 176.950 177.300 0.588 0.000 1.197 66 P CA 0.448 63.810 63.100 0.437 0.000 0.777 66 P CB 0.204 32.188 31.700 0.472 0.000 0.827 67 Y N 1.862 122.301 120.300 0.232 0.000 2.357 67 Y HA 0.353 4.900 4.550 -0.004 0.000 0.340 67 Y C 0.096 176.184 175.900 0.313 0.000 1.260 67 Y CA 0.070 58.254 58.100 0.141 0.000 1.425 67 Y CB 0.332 38.760 38.460 -0.054 0.000 1.326 67 Y HN 0.169 nan 8.280 nan 0.000 0.580 68 I N 6.445 126.690 120.570 -0.542 0.000 2.468 68 I HA 0.284 4.451 4.170 -0.004 0.000 0.284 68 I C -0.649 175.037 176.117 -0.718 0.000 1.038 68 I CA -0.683 60.347 61.300 -0.449 0.000 1.083 68 I CB 1.223 39.066 38.000 -0.262 0.000 1.223 68 I HN 0.603 nan 8.210 nan 0.000 0.443 69 R N 5.012 125.274 120.500 -0.396 0.000 2.401 69 R HA 0.123 4.461 4.340 -0.004 0.000 0.299 69 R C -0.708 175.555 176.300 -0.062 0.000 1.064 69 R CA -0.485 55.536 56.100 -0.130 0.000 1.000 69 R CB 0.387 30.726 30.300 0.065 0.000 0.973 69 R HN 0.448 nan 8.270 nan 0.000 0.438 70 D N 6.986 127.372 120.400 -0.024 0.000 2.586 70 D HA -0.004 4.634 4.640 -0.004 0.000 0.234 70 D C -1.936 174.367 176.300 0.005 0.000 1.132 70 D CA -0.186 53.818 54.000 0.007 0.000 0.860 70 D CB 0.446 41.249 40.800 0.006 0.000 1.159 70 D HN 0.361 nan 8.370 nan 0.000 0.490 71 P HA 0.002 nan 4.420 nan 0.000 0.272 71 P C 0.182 177.433 177.300 -0.081 0.000 1.240 71 P CA -0.541 62.533 63.100 -0.043 0.000 0.791 71 P CB 0.695 32.352 31.700 -0.071 0.000 0.978 72 L N 2.755 123.916 121.223 -0.104 0.000 2.865 72 L HA -0.123 4.214 4.340 -0.004 0.000 0.283 72 L C 0.731 177.459 176.870 -0.235 0.000 1.101 72 L CA 0.949 55.706 54.840 -0.138 0.000 1.061 72 L CB -1.291 40.696 42.059 -0.119 0.000 1.437 72 L HN 0.585 nan 8.230 nan 0.000 0.460 73 N N 2.787 121.328 118.700 -0.266 0.000 2.920 73 N HA -0.114 4.624 4.740 -0.004 0.000 0.247 73 N C -0.204 175.120 175.510 -0.310 0.000 1.123 73 N CA 0.825 53.608 53.050 -0.444 0.000 0.711 73 N CB -0.699 37.180 38.487 -1.014 0.000 1.065 73 N HN 0.841 nan 8.380 nan 0.000 0.554 74 G N -0.068 108.642 108.800 -0.151 0.000 2.556 74 G HA2 0.413 4.371 3.960 -0.004 0.000 0.294 74 G HA3 0.413 4.371 3.960 -0.004 0.000 0.294 74 G C -0.660 174.234 174.900 -0.010 0.000 1.516 74 G CA -0.736 44.328 45.100 -0.061 0.000 0.824 74 G HN 0.096 nan 8.290 nan 0.000 0.535 75 Q N -0.369 119.434 119.800 0.006 0.000 2.397 75 Q HA 0.625 4.963 4.340 -0.004 0.000 0.193 75 Q C 0.328 176.322 176.000 -0.010 0.000 1.083 75 Q CA -0.055 55.746 55.803 -0.004 0.000 1.108 75 Q CB 1.161 29.889 28.738 -0.017 0.000 1.172 75 Q HN 1.069 nan 8.270 nan 0.000 0.617 76 A N 0.310 123.067 122.820 -0.105 0.000 3.365 76 A HA 0.326 4.643 4.320 -0.004 0.000 0.258 76 A C -0.701 176.678 177.584 -0.342 0.000 0.964 76 A CA -0.542 51.306 52.037 -0.317 0.000 0.988 76 A CB 0.184 19.023 19.000 -0.270 0.000 1.193 76 A HN 0.355 nan 8.150 nan 0.000 0.508 77 V N 1.776 121.537 119.914 -0.255 0.000 2.475 77 V HA 0.102 4.220 4.120 -0.004 0.000 0.292 77 V C -2.267 173.628 176.094 -0.331 0.000 1.003 77 V CA -0.424 61.742 62.300 -0.222 0.000 1.120 77 V CB 0.190 31.920 31.823 -0.156 0.000 0.937 77 V HN 0.504 nan 8.190 nan 0.000 0.476 78 P HA 0.237 nan 4.420 nan 0.000 0.275 78 P C 0.630 177.731 177.300 -0.332 0.000 1.276 78 P CA -0.047 62.854 63.100 -0.331 0.000 0.782 78 P CB 1.202 32.738 31.700 -0.273 0.000 0.851 79 A N 4.596 127.143 122.820 -0.455 0.000 1.892 79 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 79 A C 1.384 178.824 177.584 -0.241 0.000 1.188 79 A CA 2.090 53.787 52.037 -0.566 0.000 0.631 79 A CB -1.163 17.472 19.000 -0.608 0.000 0.822 79 A HN 0.599 nan 8.150 nan 0.000 0.447 80 N N -1.904 116.711 118.700 -0.142 0.000 2.205 80 N HA 0.384 5.122 4.740 -0.004 0.000 0.201 80 N C 0.573 175.987 175.510 -0.160 0.000 1.128 80 N CA 0.439 53.436 53.050 -0.088 0.000 0.867 80 N CB 0.678 39.202 38.487 0.062 0.000 0.996 80 N HN 0.645 nan 8.380 nan 0.000 0.503 81 G N 1.052 109.746 108.800 -0.176 0.000 2.303 81 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.260 81 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.260 81 G C -0.210 174.598 174.900 -0.155 0.000 1.106 81 G CA 0.363 45.382 45.100 -0.136 0.000 0.900 81 G HN 0.385 nan 8.290 nan 0.000 0.495 82 T N -1.790 112.644 114.554 -0.200 0.000 3.003 82 T HA 0.444 4.791 4.350 -0.004 0.000 0.354 82 T C -0.442 174.191 174.700 -0.112 0.000 1.651 82 T CA -0.418 61.589 62.100 -0.156 0.000 1.103 82 T CB 0.755 69.400 68.868 -0.373 0.000 1.450 82 T HN 0.500 nan 8.240 nan 0.000 0.484 83 Y N 2.077 122.316 120.300 -0.101 0.000 2.676 83 Y HA 0.381 4.929 4.550 -0.004 0.000 0.331 83 Y C 1.316 177.139 175.900 -0.128 0.000 1.128 83 Y CA -0.477 57.601 58.100 -0.037 0.000 1.360 83 Y CB -0.049 38.451 38.460 0.066 0.000 1.176 83 Y HN 0.538 nan 8.280 nan 0.000 0.518 84 E N 0.034 120.166 120.200 -0.114 0.000 2.405 84 E HA 0.167 4.514 4.350 -0.004 0.000 0.253 84 E C -0.196 176.352 176.600 -0.086 0.000 1.257 84 E CA -0.819 55.467 56.400 -0.190 0.000 0.960 84 E CB 0.514 29.954 29.700 -0.433 0.000 1.077 84 E HN 0.257 nan 8.360 nan 0.000 0.512 85 F N -0.907 119.044 119.950 0.001 0.000 2.529 85 F HA 0.352 4.877 4.527 -0.004 0.000 0.365 85 F C 1.083 176.926 175.800 0.072 0.000 1.102 85 F CA -0.193 57.788 58.000 -0.032 0.000 1.271 85 F CB 0.084 39.008 39.000 -0.127 0.000 1.120 85 F HN 0.528 nan 8.300 nan 0.000 0.579 86 G N 2.228 111.168 108.800 0.232 0.000 2.295 86 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.287 86 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.287 86 G C -0.843 173.907 174.900 -0.250 0.000 1.055 86 G CA 0.422 45.549 45.100 0.046 0.000 0.922 86 G HN 0.936 nan 8.290 nan 0.000 0.503 87 Y N -1.311 119.003 120.300 0.023 0.000 2.965 87 Y HA 0.735 5.282 4.550 -0.004 0.000 0.310 87 Y C 0.423 176.391 175.900 0.113 0.000 1.480 87 Y CA -0.832 57.290 58.100 0.037 0.000 1.094 87 Y CB 1.058 39.479 38.460 -0.064 0.000 1.377 87 Y HN 0.387 nan 8.280 nan 0.000 0.514 88 Q N 0.504 120.469 119.800 0.275 0.000 2.416 88 Q HA 0.597 4.935 4.340 -0.004 0.000 0.281 88 Q C -1.766 174.265 176.000 0.052 0.000 1.067 88 Q CA -1.252 54.674 55.803 0.205 0.000 0.809 88 Q CB 2.989 31.835 28.738 0.180 0.000 1.418 88 Q HN 0.593 nan 8.270 nan 0.000 0.411 89 M N 2.485 122.096 119.600 0.018 0.000 2.113 89 M HA 0.320 4.797 4.480 -0.004 0.000 0.352 89 M C -1.100 175.061 176.300 -0.232 0.000 1.170 89 M CA -0.051 55.070 55.300 -0.299 0.000 1.053 89 M CB 0.483 32.727 32.600 -0.593 0.000 1.601 89 M HN 0.665 nan 8.290 nan 0.000 0.459 90 H N 3.441 122.242 119.070 -0.449 0.000 2.508 90 H HA 0.453 5.006 4.556 -0.004 0.000 0.358 90 H C -1.193 173.779 175.328 -0.592 0.000 1.212 90 H CA -0.568 55.277 56.048 -0.338 0.000 1.356 90 H CB 1.112 30.762 29.762 -0.185 0.000 1.525 90 H HN 0.556 nan 8.280 nan 0.000 0.578 91 F N 1.535 121.490 119.950 0.009 0.000 2.659 91 F HA 0.300 4.824 4.527 -0.004 0.000 0.342 91 F C -0.254 175.533 175.800 -0.023 0.000 1.168 91 F CA -0.477 57.499 58.000 -0.039 0.000 1.003 91 F CB 0.792 39.743 39.000 -0.083 0.000 1.267 91 F HN 0.195 nan 8.300 nan 0.000 0.463 92 I N 1.856 122.498 120.570 0.120 0.000 2.677 92 I HA 0.414 4.582 4.170 -0.004 0.000 0.305 92 I C -0.354 175.810 176.117 0.079 0.000 0.988 92 I CA -0.553 60.798 61.300 0.085 0.000 1.260 92 I CB 1.321 39.351 38.000 0.049 0.000 1.410 92 I HN 0.466 nan 8.210 nan 0.000 0.523 93 c N 3.081 121.723 118.600 0.069 0.000 2.563 93 c HA 0.377 4.945 4.570 -0.004 0.000 0.314 93 c C -0.195 173.941 174.090 0.075 0.000 1.199 93 c CA -0.971 55.395 56.329 0.060 0.000 1.564 93 c CB 1.178 43.742 42.510 0.090 0.000 2.173 93 c HN 0.685 nan 8.230 nan 0.000 0.485 94 N N 1.652 120.386 118.700 0.056 0.000 2.525 94 N HA 0.107 4.845 4.740 -0.004 0.000 0.271 94 N C -0.136 175.496 175.510 0.204 0.000 1.194 94 N CA -0.119 52.986 53.050 0.091 0.000 0.964 94 N CB 0.445 38.950 38.487 0.030 0.000 1.126 94 N HN 0.736 nan 8.380 nan 0.000 0.452 95 E N 0.085 120.370 120.200 0.142 0.000 2.966 95 E HA 0.002 4.350 4.350 -0.004 0.000 0.254 95 E C 0.813 177.500 176.600 0.146 0.000 0.923 95 E CA 1.129 57.601 56.400 0.121 0.000 0.960 95 E CB -0.295 29.451 29.700 0.077 0.000 0.901 95 E HN 0.813 nan 8.360 nan 0.000 0.525 96 G N 3.038 111.880 108.800 0.069 0.000 2.176 96 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.232 96 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.232 96 G C -0.710 173.993 174.900 -0.328 0.000 0.986 96 G CA 0.063 45.105 45.100 -0.098 0.000 0.643 96 G HN 0.494 nan 8.290 nan 0.000 0.522 97 Y N -0.479 119.839 120.300 0.029 0.000 2.545 97 Y HA 0.689 5.236 4.550 -0.004 0.000 0.348 97 Y C 0.136 176.063 175.900 0.045 0.000 1.002 97 Y CA -1.187 56.902 58.100 -0.017 0.000 1.039 97 Y CB 1.680 40.101 38.460 -0.065 0.000 1.271 97 Y HN 0.414 nan 8.280 nan 0.000 0.467 98 Y N -0.069 120.311 120.300 0.134 0.000 2.605 98 Y HA 0.782 5.330 4.550 -0.004 0.000 0.343 98 Y C -1.607 174.325 175.900 0.053 0.000 1.036 98 Y CA -1.678 56.462 58.100 0.066 0.000 1.065 98 Y CB 1.128 39.601 38.460 0.023 0.000 1.288 98 Y HN 0.624 nan 8.280 nan 0.000 0.481 99 L N 2.937 124.314 121.223 0.258 0.000 2.399 99 L HA 0.574 4.912 4.340 -0.004 0.000 0.266 99 L C -0.881 176.089 176.870 0.168 0.000 1.114 99 L CA -0.630 54.273 54.840 0.105 0.000 0.804 99 L CB 0.778 42.882 42.059 0.074 0.000 1.146 99 L HN 0.786 nan 8.230 nan 0.000 0.451 100 I N 4.616 125.198 120.570 0.021 0.000 2.649 100 I HA 0.494 4.662 4.170 -0.004 0.000 0.275 100 I C 0.009 176.096 176.117 -0.050 0.000 1.180 100 I CA -0.143 61.180 61.300 0.038 0.000 1.049 100 I CB 0.994 39.020 38.000 0.044 0.000 1.234 100 I HN 0.848 nan 8.210 nan 0.000 0.506 101 G N 4.703 113.470 108.800 -0.056 0.000 2.441 101 G HA2 0.110 4.067 3.960 -0.004 0.000 0.222 101 G HA3 0.110 4.067 3.960 -0.004 0.000 0.222 101 G C -1.560 173.284 174.900 -0.094 0.000 1.254 101 G CA -0.708 44.329 45.100 -0.106 0.000 0.959 101 G HN 0.333 nan 8.290 nan 0.000 0.474 102 E N 0.888 121.006 120.200 -0.137 0.000 2.063 102 E HA 0.264 4.612 4.350 -0.004 0.000 0.265 102 E C 0.478 177.042 176.600 -0.060 0.000 0.919 102 E CA -0.404 55.946 56.400 -0.083 0.000 0.756 102 E CB 2.249 31.912 29.700 -0.062 0.000 1.120 102 E HN 0.669 nan 8.360 nan 0.000 0.414 103 E N 3.295 123.485 120.200 -0.017 0.000 2.339 103 E HA -0.174 4.174 4.350 -0.004 0.000 0.201 103 E C 0.028 176.697 176.600 0.115 0.000 1.015 103 E CA 0.940 57.370 56.400 0.050 0.000 0.841 103 E CB 0.279 29.977 29.700 -0.002 0.000 0.754 103 E HN 0.493 nan 8.360 nan 0.000 0.508 104 I N 0.622 121.216 120.570 0.040 0.000 2.722 104 I HA 0.265 4.433 4.170 -0.004 0.000 0.292 104 I C -1.029 175.005 176.117 -0.139 0.000 1.267 104 I CA -0.736 60.526 61.300 -0.062 0.000 1.036 104 I CB 1.882 39.732 38.000 -0.251 0.000 1.281 104 I HN -0.064 nan 8.210 nan 0.000 0.423 105 L N 5.290 126.444 121.223 -0.115 0.000 2.301 105 L HA 0.571 4.909 4.340 -0.004 0.000 0.264 105 L C -1.598 175.248 176.870 -0.040 0.000 1.016 105 L CA -0.835 53.963 54.840 -0.069 0.000 0.821 105 L CB 2.331 44.414 42.059 0.040 0.000 1.346 105 L HN 0.360 nan 8.230 nan 0.000 0.429 106 Y N -0.162 120.375 120.300 0.395 0.000 2.409 106 Y HA 0.312 4.859 4.550 -0.004 0.000 0.343 106 Y C -0.148 175.924 175.900 0.287 0.000 0.973 106 Y CA -0.695 57.589 58.100 0.307 0.000 1.064 106 Y CB 1.836 40.397 38.460 0.168 0.000 1.207 106 Y HN 0.401 nan 8.280 nan 0.000 0.452 107 c N 4.310 123.026 118.600 0.194 0.000 2.349 107 c HA 0.416 4.984 4.570 -0.004 0.000 0.348 107 c C -0.217 173.847 174.090 -0.043 0.000 1.223 107 c CA -0.257 55.923 56.329 -0.247 0.000 1.746 107 c CB -1.571 40.667 42.510 -0.452 0.000 2.360 107 c HN 0.826 nan 8.230 nan 0.000 0.533 108 E N 4.467 124.639 120.200 -0.047 0.000 2.158 108 E HA 0.256 4.604 4.350 -0.004 0.000 0.271 108 E C -0.351 176.230 176.600 -0.031 0.000 0.911 108 E CA -0.591 55.808 56.400 -0.002 0.000 0.767 108 E CB 1.363 31.083 29.700 0.034 0.000 1.120 108 E HN 0.602 nan 8.360 nan 0.000 0.405 109 L N 3.146 124.350 121.223 -0.032 0.000 2.933 109 L HA 0.022 4.360 4.340 -0.004 0.000 0.258 109 L C 0.796 177.640 176.870 -0.043 0.000 1.253 109 L CA 0.573 55.378 54.840 -0.059 0.000 1.096 109 L CB -1.117 40.867 42.059 -0.125 0.000 1.432 109 L HN 0.297 nan 8.230 nan 0.000 0.418 110 K N 1.762 122.150 120.400 -0.021 0.000 2.161 110 K HA 0.262 4.579 4.320 -0.004 0.000 0.260 110 K C 1.034 177.632 176.600 -0.003 0.000 1.158 110 K CA 0.751 57.035 56.287 -0.006 0.000 1.172 110 K CB -0.529 31.980 32.500 0.014 0.000 0.917 110 K HN 0.530 nan 8.250 nan 0.000 0.410 111 G N 1.352 110.147 108.800 -0.008 0.000 2.482 111 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.214 111 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.214 111 G C 0.496 175.393 174.900 -0.005 0.000 1.271 111 G CA -0.100 44.999 45.100 -0.001 0.000 0.944 111 G HN 0.509 nan 8.290 nan 0.000 0.568 112 S N -0.947 114.758 115.700 0.009 0.000 2.489 112 S HA 0.403 4.871 4.470 -0.004 0.000 0.228 112 S C 1.473 176.082 174.600 0.016 0.000 0.995 112 S CA 1.468 59.678 58.200 0.016 0.000 0.934 112 S CB 0.261 63.479 63.200 0.031 0.000 0.771 112 S HN 1.515 nan 8.310 nan 0.000 0.522 113 V N 0.783 120.705 119.914 0.014 0.000 3.700 113 V HA 0.799 4.917 4.120 -0.004 0.000 0.277 113 V C -0.430 175.656 176.094 -0.014 0.000 1.067 113 V CA -0.306 62.003 62.300 0.015 0.000 0.897 113 V CB 1.520 33.360 31.823 0.028 0.000 1.231 113 V HN 0.447 nan 8.190 nan 0.000 0.425 114 A N 1.718 124.525 122.820 -0.022 0.000 3.007 114 A HA 0.552 4.870 4.320 -0.004 0.000 0.314 114 A C -0.398 177.116 177.584 -0.117 0.000 1.153 114 A CA -0.477 51.520 52.037 -0.067 0.000 0.780 114 A CB -0.142 18.810 19.000 -0.080 0.000 1.258 114 A HN 0.558 nan 8.150 nan 0.000 0.460 115 I N -0.262 120.269 120.570 -0.066 0.000 3.433 115 I HA 0.175 4.342 4.170 -0.004 0.000 0.265 115 I C 1.216 177.255 176.117 -0.129 0.000 1.186 115 I CA -0.197 61.083 61.300 -0.033 0.000 1.008 115 I CB 0.453 38.495 38.000 0.069 0.000 1.552 115 I HN 0.722 nan 8.210 nan 0.000 0.790 116 W N 0.188 121.547 121.300 0.098 0.000 1.915 116 W HA 0.114 4.772 4.660 -0.003 0.000 0.645 116 W C 1.434 178.024 176.519 0.118 0.000 1.464 116 W CA 0.537 57.948 57.345 0.109 0.000 0.979 116 W CB -0.295 29.225 29.460 0.099 0.000 3.499 116 W HN 0.507 nan 8.180 nan 0.000 0.750 117 S N -1.463 114.524 115.700 0.477 0.000 2.702 117 S HA 0.533 5.000 4.470 -0.004 0.000 0.257 117 S C -0.080 174.654 174.600 0.223 0.000 0.981 117 S CA -0.003 58.385 58.200 0.314 0.000 1.414 117 S CB 0.466 63.901 63.200 0.392 0.000 1.239 117 S HN 0.822 nan 8.310 nan 0.000 0.676 118 G N 1.312 110.233 108.800 0.202 0.000 2.325 118 G HA2 0.402 4.360 3.960 -0.004 0.000 0.297 118 G HA3 0.402 4.360 3.960 -0.004 0.000 0.297 118 G C -1.978 172.926 174.900 0.006 0.000 1.448 118 G CA -1.003 44.151 45.100 0.089 0.000 0.838 118 G HN 0.128 nan 8.290 nan 0.000 0.579 119 K N 0.272 120.650 120.400 -0.037 0.000 2.276 119 K HA 0.430 4.748 4.320 -0.004 0.000 0.259 119 K C -2.201 174.273 176.600 -0.209 0.000 1.001 119 K CA -1.321 54.903 56.287 -0.105 0.000 0.927 119 K CB 0.478 32.928 32.500 -0.083 0.000 0.969 119 K HN 0.272 nan 8.250 nan 0.000 0.490 120 P HA 0.305 nan 4.420 nan 0.000 0.276 120 P C -2.313 174.621 177.300 -0.610 0.000 1.261 120 P CA -1.224 61.504 63.100 -0.619 0.000 0.800 120 P CB -0.227 31.150 31.700 -0.539 0.000 1.066 121 P HA 0.253 nan 4.420 nan 0.000 0.289 121 P C -0.339 176.744 177.300 -0.362 0.000 1.299 121 P CA 0.005 62.795 63.100 -0.517 0.000 0.766 121 P CB 0.335 31.721 31.700 -0.524 0.000 1.226 122 I N -1.426 119.003 120.570 -0.235 0.000 3.449 122 I HA 0.301 4.469 4.170 -0.004 0.000 0.294 122 I C 0.201 176.216 176.117 -0.171 0.000 1.163 122 I CA -0.734 60.457 61.300 -0.183 0.000 1.010 122 I CB 0.951 38.865 38.000 -0.143 0.000 1.307 122 I HN 0.288 nan 8.210 nan 0.000 0.518 123 c N 1.402 119.904 118.600 -0.163 0.000 3.158 123 c HA 0.276 4.843 4.570 -0.004 0.000 0.228 123 c C 0.528 174.558 174.090 -0.099 0.000 2.110 123 c CA -0.430 55.810 56.329 -0.148 0.000 1.407 123 c CB -1.093 41.325 42.510 -0.155 0.000 2.635 123 c HN 0.735 nan 8.230 nan 0.000 0.509 124 E N 2.532 122.557 120.200 -0.291 0.000 2.492 124 E HA 0.020 4.368 4.350 -0.004 0.000 0.266 124 E C 0.472 176.922 176.600 -0.249 0.000 1.047 124 E CA 0.956 57.170 56.400 -0.310 0.000 0.968 124 E CB 0.555 29.907 29.700 -0.581 0.000 0.960 124 E HN 0.684 nan 8.360 nan 0.000 0.452 125 K N 1.653 121.956 120.400 -0.163 0.000 2.098 125 K HA 0.462 4.779 4.320 -0.004 0.000 0.258 125 K C -0.161 176.361 176.600 -0.129 0.000 0.973 125 K CA -0.789 55.223 56.287 -0.457 0.000 0.898 125 K CB 1.282 33.230 32.500 -0.921 0.000 1.057 125 K HN 0.326 nan 8.250 nan 0.000 0.447 126 V N 0.000 119.879 119.914 -0.058 0.000 2.409 126 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 126 V CA 0.000 62.340 62.300 0.066 0.000 1.235 126 V CB 0.000 31.825 31.823 0.004 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556