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 2cfx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLDQIDLNI IEELKKDSRL SMRELGRKIK LSPPSVTERV RQLESFGIIK DATA SEQUENCE QYTLEVDQKK LGLPVSCIVE ATVKNADYER FKSYIQTLPN IEFCYRIAGA DATA SEQUENCE ACYMLKINAE SLEAVEDFIN KTSPYAQTVT HVIFSEIDTK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.142 176.300 -0.264 0.000 1.140 1 M CA 0.000 54.963 55.300 -0.561 0.000 0.988 1 M CB 0.000 31.948 32.600 -1.086 0.000 1.302 2 K N 4.019 124.302 120.400 -0.196 0.000 2.273 2 K HA 0.633 4.953 4.320 -0.000 0.000 0.287 2 K C -1.027 175.501 176.600 -0.119 0.000 1.089 2 K CA -0.258 55.957 56.287 -0.120 0.000 0.909 2 K CB 0.330 32.781 32.500 -0.083 0.000 1.123 2 K HN 0.608 nan 8.250 nan 0.000 0.473 3 L N 2.790 123.954 121.223 -0.100 0.000 2.417 3 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 3 L C 0.690 177.527 176.870 -0.055 0.000 1.158 3 L CA 0.335 55.127 54.840 -0.079 0.000 0.819 3 L CB 1.276 43.296 42.059 -0.064 0.000 1.112 3 L HN 0.998 nan 8.230 nan 0.000 0.458 4 D N 0.072 120.444 120.400 -0.046 0.000 2.727 4 D HA 0.170 4.810 4.640 -0.000 0.000 0.264 4 D C 0.354 176.639 176.300 -0.025 0.000 1.101 4 D CA -0.613 53.367 54.000 -0.033 0.000 1.122 4 D CB 0.507 41.289 40.800 -0.031 0.000 1.390 4 D HN 0.267 nan 8.370 nan 0.000 0.606 5 Q N -0.314 119.475 119.800 -0.019 0.000 2.084 5 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 5 Q C 1.777 177.770 176.000 -0.012 0.000 0.978 5 Q CA 1.662 57.456 55.803 -0.015 0.000 0.844 5 Q CB -0.565 28.166 28.738 -0.012 0.000 0.898 5 Q HN 0.662 nan 8.270 nan 0.000 0.426 6 I N 0.456 121.019 120.570 -0.012 0.000 2.286 6 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 6 I C 1.646 177.759 176.117 -0.007 0.000 1.115 6 I CA 1.130 62.425 61.300 -0.008 0.000 1.392 6 I CB -0.374 37.622 38.000 -0.007 0.000 1.065 6 I HN 0.195 nan 8.210 nan 0.000 0.418 7 D N 1.083 121.476 120.400 -0.013 0.000 2.092 7 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 7 D C 2.381 178.675 176.300 -0.009 0.000 0.994 7 D CA 1.351 55.343 54.000 -0.014 0.000 0.828 7 D CB -0.327 40.456 40.800 -0.028 0.000 0.963 7 D HN 0.267 nan 8.370 nan 0.000 0.450 8 L N 1.038 122.254 121.223 -0.013 0.000 2.043 8 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 8 L C 2.004 178.872 176.870 -0.004 0.000 1.075 8 L CA 1.095 55.928 54.840 -0.010 0.000 0.752 8 L CB -0.614 41.438 42.059 -0.012 0.000 0.891 8 L HN 0.085 nan 8.230 nan 0.000 0.432 9 N N 0.415 119.114 118.700 -0.002 0.000 2.216 9 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 9 N C 1.918 177.433 175.510 0.009 0.000 1.017 9 N CA 1.166 54.218 53.050 0.003 0.000 0.861 9 N CB -0.192 38.297 38.487 0.002 0.000 0.986 9 N HN 0.370 nan 8.380 nan 0.000 0.428 10 I N 1.569 122.146 120.570 0.011 0.000 2.091 10 I HA -0.286 3.884 4.170 -0.000 0.000 0.239 10 I C 2.162 178.294 176.117 0.026 0.000 1.061 10 I CA 1.238 62.550 61.300 0.022 0.000 1.317 10 I CB -0.413 37.602 38.000 0.024 0.000 1.031 10 I HN -0.006 nan 8.210 nan 0.000 0.401 11 I N 0.567 121.145 120.570 0.014 0.000 2.118 11 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 11 I C 2.606 178.727 176.117 0.007 0.000 1.070 11 I CA 1.652 62.955 61.300 0.006 0.000 1.327 11 I CB -0.514 37.482 38.000 -0.008 0.000 1.034 11 I HN 0.252 nan 8.210 nan 0.000 0.405 12 E N 0.345 120.549 120.200 0.006 0.000 2.086 12 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 12 E C 2.151 178.760 176.600 0.015 0.000 1.012 12 E CA 1.480 57.884 56.400 0.007 0.000 0.812 12 E CB 0.027 29.730 29.700 0.006 0.000 0.743 12 E HN 0.440 nan 8.360 nan 0.000 0.453 13 E N 0.118 120.330 120.200 0.020 0.000 2.112 13 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 13 E C 2.304 178.928 176.600 0.039 0.000 0.979 13 E CA 0.450 56.865 56.400 0.026 0.000 0.814 13 E CB -0.110 29.605 29.700 0.025 0.000 0.762 13 E HN 0.319 nan 8.360 nan 0.000 0.460 14 L N 0.802 122.056 121.223 0.053 0.000 2.141 14 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 14 L C 2.398 179.305 176.870 0.061 0.000 1.094 14 L CA 1.054 55.944 54.840 0.085 0.000 0.763 14 L CB -0.243 41.896 42.059 0.133 0.000 0.908 14 L HN 0.031 nan 8.230 nan 0.000 0.437 15 K N 0.557 120.975 120.400 0.030 0.000 2.032 15 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 15 K C 2.609 179.225 176.600 0.026 0.000 1.048 15 K CA 2.059 58.357 56.287 0.018 0.000 0.927 15 K CB -0.329 32.175 32.500 0.006 0.000 0.712 15 K HN 0.267 nan 8.250 nan 0.000 0.441 16 K N 1.226 121.641 120.400 0.025 0.000 2.063 16 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 16 K C 0.726 177.344 176.600 0.031 0.000 1.048 16 K CA 2.033 58.335 56.287 0.025 0.000 0.928 16 K CB -0.341 32.170 32.500 0.019 0.000 0.713 16 K HN 0.344 nan 8.250 nan 0.000 0.442 17 D N -1.716 118.709 120.400 0.041 0.000 2.354 17 D HA 0.108 4.747 4.640 -0.000 0.000 0.230 17 D C 0.266 176.607 176.300 0.068 0.000 1.361 17 D CA 0.297 54.325 54.000 0.046 0.000 0.992 17 D CB 1.048 41.867 40.800 0.032 0.000 1.409 17 D HN 0.076 nan 8.370 nan 0.000 0.573 18 S N 2.892 118.652 115.700 0.099 0.000 2.603 18 S HA 0.052 4.522 4.470 -0.000 0.000 0.220 18 S C 1.512 176.177 174.600 0.108 0.000 0.967 18 S CA -0.034 58.274 58.200 0.181 0.000 0.920 18 S CB 0.042 63.423 63.200 0.303 0.000 0.773 18 S HN 0.440 nan 8.310 nan 0.000 0.529 19 R N 0.335 120.862 120.500 0.046 0.000 2.236 19 R HA 0.276 4.615 4.340 -0.000 0.000 0.208 19 R C 0.111 176.397 176.300 -0.023 0.000 1.036 19 R CA 0.028 56.125 56.100 -0.005 0.000 1.001 19 R CB -0.357 29.945 30.300 0.003 0.000 0.896 19 R HN 0.433 nan 8.270 nan 0.000 0.464 20 L N 2.404 123.627 121.223 0.000 0.000 2.615 20 L HA -0.088 4.252 4.340 -0.000 0.000 0.284 20 L C 0.838 177.697 176.870 -0.020 0.000 1.237 20 L CA 0.050 54.889 54.840 -0.002 0.000 0.905 20 L CB 0.193 42.262 42.059 0.017 0.000 1.149 20 L HN 0.183 nan 8.230 nan 0.000 0.499 21 S N 3.272 118.960 115.700 -0.019 0.000 2.614 21 S HA 0.219 4.689 4.470 -0.000 0.000 0.265 21 S C 1.150 175.742 174.600 -0.012 0.000 1.303 21 S CA -0.889 57.297 58.200 -0.024 0.000 1.000 21 S CB 1.133 64.321 63.200 -0.020 0.000 0.935 21 S HN 0.556 nan 8.310 nan 0.000 0.551 22 M N 1.095 120.687 119.600 -0.013 0.000 2.202 22 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 22 M C 2.856 179.156 176.300 0.002 0.000 1.063 22 M CA 2.095 57.394 55.300 -0.002 0.000 1.097 22 M CB -2.207 30.392 32.600 -0.001 0.000 1.382 22 M HN 0.959 nan 8.290 nan 0.000 0.413 23 R N 0.803 121.302 120.500 -0.002 0.000 2.062 23 R HA -0.074 4.266 4.340 -0.000 0.000 0.226 23 R C 1.847 178.148 176.300 0.001 0.000 1.125 23 R CA 1.631 57.731 56.100 -0.000 0.000 0.966 23 R CB -1.536 28.763 30.300 -0.002 0.000 0.861 23 R HN 0.610 nan 8.270 nan 0.000 0.433 24 E N 0.604 120.805 120.200 0.000 0.000 2.118 24 E HA -0.170 4.179 4.350 -0.000 0.000 0.195 24 E C 2.057 178.661 176.600 0.007 0.000 0.992 24 E CA 1.315 57.717 56.400 0.003 0.000 0.804 24 E CB -0.195 29.506 29.700 0.002 0.000 0.741 24 E HN 0.361 nan 8.360 nan 0.000 0.458 25 L N 0.789 122.017 121.223 0.009 0.000 2.072 25 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 25 L C 2.270 179.147 176.870 0.012 0.000 1.079 25 L CA 2.056 56.904 54.840 0.014 0.000 0.752 25 L CB -0.861 41.211 42.059 0.021 0.000 0.906 25 L HN 0.097 nan 8.230 nan 0.000 0.436 26 G N -0.480 108.326 108.800 0.009 0.000 2.469 26 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.220 26 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.220 26 G C 1.808 176.712 174.900 0.006 0.000 1.136 26 G CA 0.938 46.042 45.100 0.007 0.000 0.759 26 G HN 0.472 nan 8.290 nan 0.000 0.562 27 R N 0.587 121.091 120.500 0.005 0.000 2.115 27 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 27 R C 2.326 178.630 176.300 0.005 0.000 1.100 27 R CA 1.311 57.414 56.100 0.004 0.000 0.980 27 R CB -0.199 30.103 30.300 0.004 0.000 0.875 27 R HN 0.305 nan 8.270 nan 0.000 0.445 28 K N 0.383 120.787 120.400 0.007 0.000 2.062 28 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 28 K C 1.962 178.566 176.600 0.007 0.000 1.051 28 K CA 1.610 57.902 56.287 0.008 0.000 0.941 28 K CB -0.062 32.444 32.500 0.010 0.000 0.719 28 K HN 0.341 nan 8.250 nan 0.000 0.440 29 I N -2.561 118.014 120.570 0.008 0.000 3.860 29 I HA 0.174 4.344 4.170 -0.000 0.000 0.319 29 I C -0.679 175.440 176.117 0.004 0.000 1.279 29 I CA -0.245 61.059 61.300 0.007 0.000 1.220 29 I CB 0.411 38.416 38.000 0.009 0.000 1.027 29 I HN -0.138 nan 8.210 nan 0.000 0.428 30 K N 1.893 122.295 120.400 0.004 0.000 3.466 30 K HA 0.006 4.326 4.320 -0.000 0.000 0.276 30 K C -1.083 175.519 176.600 0.003 0.000 1.128 30 K CA 0.423 56.712 56.287 0.003 0.000 0.829 30 K CB -1.917 30.584 32.500 0.002 0.000 1.334 30 K HN 0.529 nan 8.250 nan 0.000 0.461 31 L N 0.309 121.534 121.223 0.004 0.000 2.466 31 L HA 0.371 4.711 4.340 -0.000 0.000 0.258 31 L C 0.772 177.644 176.870 0.004 0.000 0.973 31 L CA -0.814 54.028 54.840 0.004 0.000 0.826 31 L CB 2.223 44.285 42.059 0.005 0.000 1.372 31 L HN 0.406 nan 8.230 nan 0.000 0.409 32 S N 1.380 117.082 115.700 0.004 0.000 2.600 32 S HA 0.310 4.780 4.470 -0.000 0.000 0.265 32 S C -2.070 172.533 174.600 0.005 0.000 1.325 32 S CA -0.879 57.323 58.200 0.004 0.000 1.002 32 S CB 0.991 64.193 63.200 0.003 0.000 0.921 32 S HN 0.452 nan 8.310 nan 0.000 0.554 33 P HA -0.008 nan 4.420 nan 0.000 0.214 33 P C -1.366 175.938 177.300 0.006 0.000 1.163 33 P CA 1.380 64.482 63.100 0.005 0.000 0.883 33 P CB -1.336 30.366 31.700 0.003 0.000 0.788 34 P HA -0.085 nan 4.420 nan 0.000 0.219 34 P C 1.447 178.753 177.300 0.010 0.000 1.146 34 P CA 1.536 64.641 63.100 0.008 0.000 0.808 34 P CB -0.398 31.306 31.700 0.007 0.000 0.779 35 S N -0.210 115.495 115.700 0.008 0.000 2.355 35 S HA -0.070 4.399 4.470 -0.000 0.000 0.222 35 S C 2.069 176.676 174.600 0.011 0.000 1.031 35 S CA 1.338 59.543 58.200 0.008 0.000 0.993 35 S CB -1.047 62.157 63.200 0.005 0.000 0.859 35 S HN -0.002 nan 8.310 nan 0.000 0.453 36 V N 2.037 121.958 119.914 0.012 0.000 2.307 36 V HA -0.156 3.963 4.120 -0.000 0.000 0.245 36 V C 2.924 179.031 176.094 0.021 0.000 1.045 36 V CA 2.043 64.353 62.300 0.016 0.000 1.024 36 V CB -1.727 30.105 31.823 0.015 0.000 0.651 36 V HN 0.733 nan 8.190 nan 0.000 0.449 37 T N -0.080 114.485 114.554 0.018 0.000 2.788 37 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 37 T C 1.809 176.526 174.700 0.029 0.000 1.044 37 T CA 2.001 64.114 62.100 0.021 0.000 1.139 37 T CB -0.316 68.560 68.868 0.014 0.000 0.867 37 T HN 0.488 nan 8.240 nan 0.000 0.454 38 E N 0.794 121.010 120.200 0.026 0.000 2.204 38 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 38 E C 2.379 179.001 176.600 0.036 0.000 0.989 38 E CA 0.988 57.407 56.400 0.032 0.000 0.824 38 E CB -0.251 29.464 29.700 0.025 0.000 0.756 38 E HN 0.623 nan 8.360 nan 0.000 0.477 39 R N -0.601 119.916 120.500 0.029 0.000 2.075 39 R HA 0.033 4.372 4.340 -0.000 0.000 0.226 39 R C 2.357 178.683 176.300 0.044 0.000 1.114 39 R CA 1.122 57.237 56.100 0.025 0.000 0.972 39 R CB -0.180 30.127 30.300 0.013 0.000 0.869 39 R HN 0.080 nan 8.270 nan 0.000 0.437 40 V N 1.250 121.197 119.914 0.055 0.000 2.343 40 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 40 V C 3.006 179.159 176.094 0.098 0.000 1.051 40 V CA 2.422 64.772 62.300 0.083 0.000 1.036 40 V CB -1.026 30.850 31.823 0.089 0.000 0.654 40 V HN 0.483 nan 8.190 nan 0.000 0.451 41 R N 0.069 120.618 120.500 0.082 0.000 2.112 41 R HA -0.283 4.057 4.340 -0.000 0.000 0.242 41 R C 2.067 178.441 176.300 0.123 0.000 1.137 41 R CA 2.328 58.482 56.100 0.089 0.000 0.944 41 R CB -1.304 29.038 30.300 0.070 0.000 0.857 41 R HN 0.718 nan 8.270 nan 0.000 0.435 42 Q N 0.045 119.923 119.800 0.131 0.000 2.123 42 Q HA 0.083 4.422 4.340 -0.000 0.000 0.199 42 Q C 2.498 178.622 176.000 0.207 0.000 0.966 42 Q CA 1.288 57.216 55.803 0.209 0.000 0.845 42 Q CB -0.059 28.747 28.738 0.112 0.000 0.907 42 Q HN 0.601 nan 8.270 nan 0.000 0.439 43 L N 1.284 122.573 121.223 0.111 0.000 2.083 43 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 43 L C 2.654 179.596 176.870 0.120 0.000 1.083 43 L CA 1.576 56.469 54.840 0.088 0.000 0.752 43 L CB -0.482 41.607 42.059 0.050 0.000 0.899 43 L HN 0.360 nan 8.230 nan 0.000 0.433 44 E N -0.283 119.992 120.200 0.126 0.000 2.158 44 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 44 E C 2.166 178.828 176.600 0.104 0.000 0.982 44 E CA 1.319 57.786 56.400 0.111 0.000 0.823 44 E CB -0.096 29.698 29.700 0.156 0.000 0.766 44 E HN 0.432 nan 8.360 nan 0.000 0.468 45 S N 0.225 116.003 115.700 0.130 0.000 2.388 45 S HA -0.046 4.424 4.470 -0.000 0.000 0.223 45 S C 1.660 176.265 174.600 0.009 0.000 1.034 45 S CA 0.169 58.405 58.200 0.060 0.000 0.963 45 S CB -0.657 62.564 63.200 0.035 0.000 0.827 45 S HN 0.266 nan 8.310 nan 0.000 0.481 46 F N 2.576 122.532 119.950 0.010 0.000 2.771 46 F HA 0.295 4.822 4.527 -0.000 0.000 0.299 46 F C 2.043 177.843 175.800 0.000 0.000 1.177 46 F CA 0.480 58.483 58.000 0.005 0.000 1.450 46 F CB -0.508 38.494 39.000 0.003 0.000 1.114 46 F HN 0.486 nan 8.300 nan 0.000 0.587 47 G N -0.121 108.763 108.800 0.140 0.000 2.136 47 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.242 47 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.242 47 G C 1.030 175.965 174.900 0.058 0.000 0.989 47 G CA 0.450 45.593 45.100 0.072 0.000 0.682 47 G HN 0.313 nan 8.290 nan 0.000 0.522 48 I N 0.523 121.136 120.570 0.072 0.000 2.179 48 I HA 0.095 4.265 4.170 -0.000 0.000 0.242 48 I C 1.757 177.865 176.117 -0.015 0.000 1.088 48 I CA 1.162 62.478 61.300 0.026 0.000 1.357 48 I CB -0.098 37.913 38.000 0.019 0.000 1.051 48 I HN 0.362 nan 8.210 nan 0.000 0.409 49 I N 0.921 121.472 120.570 -0.033 0.000 2.304 49 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 49 I C 1.215 177.261 176.117 -0.118 0.000 1.018 49 I CA -0.126 61.098 61.300 -0.125 0.000 1.260 49 I CB 1.037 38.915 38.000 -0.203 0.000 1.390 49 I HN 0.068 nan 8.210 nan 0.000 0.475 50 K N 4.372 124.698 120.400 -0.123 0.000 2.202 50 K HA 0.084 4.403 4.320 -0.000 0.000 0.201 50 K C 0.428 176.976 176.600 -0.086 0.000 1.051 50 K CA 0.701 56.946 56.287 -0.071 0.000 0.977 50 K CB 0.503 32.977 32.500 -0.043 0.000 0.792 50 K HN 0.669 nan 8.250 nan 0.000 0.469 51 Q N -0.866 118.834 119.800 -0.168 0.000 2.545 51 Q HA 0.134 4.474 4.340 -0.000 0.000 0.273 51 Q C -1.923 173.926 176.000 -0.251 0.000 0.975 51 Q CA -0.684 55.042 55.803 -0.128 0.000 0.876 51 Q CB 0.930 29.653 28.738 -0.025 0.000 1.472 51 Q HN -0.021 nan 8.270 nan 0.000 0.389 52 Y N 1.475 121.782 120.300 0.012 0.000 2.383 52 Y HA 0.504 5.054 4.550 -0.000 0.000 0.344 52 Y C 0.659 176.564 175.900 0.009 0.000 0.986 52 Y CA 0.084 58.190 58.100 0.011 0.000 1.175 52 Y CB 1.974 40.439 38.460 0.010 0.000 1.152 52 Y HN 0.708 nan 8.280 nan 0.000 0.511 53 T N 2.847 117.470 114.554 0.114 0.000 2.598 53 T HA 0.775 5.125 4.350 -0.000 0.000 0.254 53 T C -1.844 172.893 174.700 0.062 0.000 0.889 53 T CA -0.545 61.595 62.100 0.067 0.000 1.091 53 T CB 0.971 69.855 68.868 0.027 0.000 1.437 53 T HN 0.420 nan 8.240 nan 0.000 0.542 54 L N 1.045 122.292 121.223 0.040 0.000 2.582 54 L HA 0.657 4.997 4.340 -0.000 0.000 0.257 54 L C -1.643 175.242 176.870 0.025 0.000 0.974 54 L CA -0.431 54.429 54.840 0.033 0.000 0.851 54 L CB 2.227 44.302 42.059 0.027 0.000 1.424 54 L HN 0.754 nan 8.230 nan 0.000 0.412 55 E N 2.250 122.464 120.200 0.022 0.000 2.234 55 E HA 0.713 5.063 4.350 -0.000 0.000 0.266 55 E C -2.040 174.569 176.600 0.014 0.000 0.877 55 E CA -0.666 55.745 56.400 0.019 0.000 0.758 55 E CB 2.186 31.899 29.700 0.022 0.000 1.170 55 E HN 0.458 nan 8.360 nan 0.000 0.415 56 V N 3.476 123.396 119.914 0.010 0.000 2.680 56 V HA 0.185 4.305 4.120 -0.000 0.000 0.309 56 V C -0.758 175.338 176.094 0.004 0.000 1.052 56 V CA -0.801 61.502 62.300 0.005 0.000 0.908 56 V CB 2.042 33.865 31.823 -0.001 0.000 1.001 56 V HN 0.824 nan 8.190 nan 0.000 0.431 57 D N 2.717 123.119 120.400 0.003 0.000 2.344 57 D HA 0.165 4.805 4.640 -0.000 0.000 0.253 57 D C 1.039 177.337 176.300 -0.003 0.000 1.255 57 D CA -0.060 53.941 54.000 0.003 0.000 0.894 57 D CB 1.009 41.811 40.800 0.004 0.000 1.067 57 D HN 0.403 nan 8.370 nan 0.000 0.492 58 Q N 3.070 122.866 119.800 -0.007 0.000 2.123 58 Q HA -0.160 4.180 4.340 -0.000 0.000 0.199 58 Q C 1.683 177.675 176.000 -0.013 0.000 0.966 58 Q CA 0.969 56.762 55.803 -0.016 0.000 0.845 58 Q CB -0.198 28.524 28.738 -0.026 0.000 0.907 58 Q HN 0.525 nan 8.270 nan 0.000 0.439 59 K N 1.412 121.808 120.400 -0.007 0.000 2.103 59 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 59 K C 1.778 178.376 176.600 -0.003 0.000 1.048 59 K CA 1.455 57.740 56.287 -0.003 0.000 0.930 59 K CB 0.060 32.562 32.500 0.003 0.000 0.716 59 K HN -0.015 nan 8.250 nan 0.000 0.444 60 K N 0.104 120.503 120.400 -0.002 0.000 2.365 60 K HA 0.027 4.346 4.320 -0.000 0.000 0.199 60 K C 1.371 177.968 176.600 -0.004 0.000 1.045 60 K CA 0.657 56.943 56.287 -0.001 0.000 0.962 60 K CB 0.132 32.632 32.500 0.001 0.000 0.759 60 K HN 0.200 nan 8.250 nan 0.000 0.469 61 L N -0.087 121.132 121.223 -0.008 0.000 2.611 61 L HA 0.126 4.466 4.340 -0.000 0.000 0.229 61 L C 0.796 177.659 176.870 -0.013 0.000 1.137 61 L CA 0.090 54.923 54.840 -0.011 0.000 0.901 61 L CB 0.147 42.198 42.059 -0.014 0.000 1.098 61 L HN 0.374 nan 8.230 nan 0.000 0.456 62 G N 0.711 109.505 108.800 -0.011 0.000 2.136 62 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 62 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 62 G C 0.164 175.054 174.900 -0.017 0.000 0.989 62 G CA -0.153 44.941 45.100 -0.011 0.000 0.682 62 G HN 0.294 nan 8.290 nan 0.000 0.522 63 L N 0.687 121.897 121.223 -0.022 0.000 2.709 63 L HA 0.296 4.636 4.340 -0.000 0.000 0.236 63 L C -1.081 175.772 176.870 -0.028 0.000 1.266 63 L CA -1.657 53.164 54.840 -0.032 0.000 0.987 63 L CB 1.246 43.277 42.059 -0.047 0.000 1.306 63 L HN -0.021 nan 8.230 nan 0.000 0.467 64 P HA -0.012 nan 4.420 nan 0.000 0.236 64 P C 0.514 177.809 177.300 -0.008 0.000 1.177 64 P CA 0.551 63.646 63.100 -0.008 0.000 0.773 64 P CB 0.646 32.347 31.700 0.001 0.000 0.878 65 V N 0.163 120.065 119.914 -0.020 0.000 2.472 65 V HA 0.381 4.501 4.120 -0.000 0.000 0.290 65 V C 0.399 176.459 176.094 -0.055 0.000 1.037 65 V CA -0.117 62.167 62.300 -0.026 0.000 0.908 65 V CB 1.516 33.327 31.823 -0.021 0.000 0.985 65 V HN -0.042 nan 8.190 nan 0.000 0.454 66 S N 2.481 118.146 115.700 -0.059 0.000 2.536 66 S HA 0.715 5.185 4.470 -0.000 0.000 0.287 66 S C -0.883 173.660 174.600 -0.094 0.000 1.101 66 S CA -0.394 57.753 58.200 -0.087 0.000 0.950 66 S CB 1.423 64.586 63.200 -0.062 0.000 1.056 66 S HN 0.826 nan 8.310 nan 0.000 0.481 67 C N 3.209 122.437 119.300 -0.120 0.000 2.898 67 C HA 0.616 5.076 4.460 -0.000 0.000 0.304 67 C C -0.870 174.064 174.990 -0.095 0.000 1.237 67 C CA -0.958 58.004 59.018 -0.093 0.000 1.529 67 C CB 1.092 28.781 27.740 -0.085 0.000 2.021 67 C HN 0.686 nan 8.230 nan 0.000 0.474 68 I N 2.628 123.196 120.570 -0.004 0.000 2.353 68 I HA 0.524 4.694 4.170 -0.000 0.000 0.293 68 I C -0.150 176.022 176.117 0.092 0.000 0.992 68 I CA -0.251 61.084 61.300 0.058 0.000 1.268 68 I CB 1.375 39.484 38.000 0.182 0.000 1.387 68 I HN 0.352 nan 8.210 nan 0.000 0.478 69 V N 6.260 126.228 119.914 0.089 0.000 2.540 69 V HA 0.376 4.496 4.120 -0.000 0.000 0.302 69 V C -0.081 176.121 176.094 0.179 0.000 1.035 69 V CA -0.920 61.447 62.300 0.113 0.000 0.873 69 V CB 1.964 33.894 31.823 0.178 0.000 0.992 69 V HN 0.633 nan 8.190 nan 0.000 0.428 70 E N 3.076 123.362 120.200 0.144 0.000 2.197 70 E HA 0.718 5.068 4.350 -0.000 0.000 0.281 70 E C -0.391 176.289 176.600 0.134 0.000 0.995 70 E CA -0.508 55.992 56.400 0.167 0.000 0.808 70 E CB 2.088 31.876 29.700 0.147 0.000 1.093 70 E HN 0.801 nan 8.360 nan 0.000 0.394 71 A N 2.468 125.376 122.820 0.148 0.000 2.343 71 A HA 0.523 4.843 4.320 -0.000 0.000 0.316 71 A C -0.422 177.154 177.584 -0.013 0.000 1.104 71 A CA -0.699 51.373 52.037 0.058 0.000 0.768 71 A CB 1.710 20.728 19.000 0.030 0.000 1.213 71 A HN 0.478 nan 8.150 nan 0.000 0.456 72 T N 1.807 116.325 114.554 -0.060 0.000 2.892 72 T HA 0.470 4.820 4.350 -0.000 0.000 0.311 72 T C -0.397 174.225 174.700 -0.131 0.000 1.033 72 T CA -0.366 61.693 62.100 -0.069 0.000 0.991 72 T CB 0.260 69.115 68.868 -0.022 0.000 0.981 72 T HN 0.662 nan 8.240 nan 0.000 0.457 73 V N 5.520 125.307 119.914 -0.212 0.000 2.814 73 V HA 0.176 4.296 4.120 -0.000 0.000 0.307 73 V C 0.729 176.712 176.094 -0.184 0.000 1.089 73 V CA 0.469 62.602 62.300 -0.279 0.000 1.212 73 V CB 0.467 31.982 31.823 -0.513 0.000 0.912 73 V HN 0.838 nan 8.190 nan 0.000 0.497 74 K N 3.763 124.089 120.400 -0.123 0.000 2.156 74 K HA 0.406 4.726 4.320 -0.000 0.000 0.250 74 K C 0.540 177.082 176.600 -0.095 0.000 0.955 74 K CA -0.669 55.563 56.287 -0.091 0.000 0.855 74 K CB 0.796 33.255 32.500 -0.070 0.000 1.101 74 K HN 0.757 nan 8.250 nan 0.000 0.434 75 N N 0.716 119.372 118.700 -0.073 0.000 2.714 75 N HA -0.290 4.450 4.740 -0.000 0.000 0.250 75 N C -0.226 175.254 175.510 -0.050 0.000 1.117 75 N CA 1.030 54.050 53.050 -0.051 0.000 0.719 75 N CB -1.336 37.125 38.487 -0.045 0.000 1.081 75 N HN 0.910 nan 8.380 nan 0.000 0.557 76 A N -1.249 121.516 122.820 -0.092 0.000 2.872 76 A HA -0.236 4.084 4.320 -0.000 0.000 0.273 76 A C -0.021 177.485 177.584 -0.131 0.000 1.442 76 A CA 1.394 53.388 52.037 -0.072 0.000 0.801 76 A CB -1.354 17.682 19.000 0.059 0.000 1.031 76 A HN 0.479 nan 8.150 nan 0.000 0.582 77 D N -1.395 118.864 120.400 -0.234 0.000 2.477 77 D HA 0.595 5.235 4.640 -0.000 0.000 0.239 77 D C 0.619 176.862 176.300 -0.094 0.000 1.102 77 D CA -0.368 53.581 54.000 -0.085 0.000 0.901 77 D CB 0.085 40.891 40.800 0.009 0.000 1.026 77 D HN 0.352 nan 8.370 nan 0.000 0.515 78 Y N 1.161 121.576 120.300 0.191 0.000 2.314 78 Y HA -0.005 4.545 4.550 -0.000 0.000 0.294 78 Y C 2.159 178.212 175.900 0.256 0.000 1.119 78 Y CA 0.321 58.581 58.100 0.267 0.000 1.179 78 Y CB 0.356 38.950 38.460 0.223 0.000 1.025 78 Y HN 0.293 nan 8.280 nan 0.000 0.541 79 E N 0.609 121.001 120.200 0.321 0.000 2.077 79 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 79 E C 2.175 178.878 176.600 0.172 0.000 0.989 79 E CA 1.322 57.849 56.400 0.212 0.000 0.800 79 E CB -0.311 29.483 29.700 0.157 0.000 0.746 79 E HN 0.566 nan 8.360 nan 0.000 0.452 80 R N -0.277 120.334 120.500 0.186 0.000 2.193 80 R HA -0.023 4.317 4.340 -0.000 0.000 0.213 80 R C 2.233 178.643 176.300 0.184 0.000 1.055 80 R CA 0.628 56.841 56.100 0.189 0.000 0.995 80 R CB -0.582 29.853 30.300 0.225 0.000 0.893 80 R HN 0.109 nan 8.270 nan 0.000 0.459 81 F N 2.508 122.509 119.950 0.085 0.000 2.102 81 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 81 F C 2.351 178.104 175.800 -0.078 0.000 1.105 81 F CA 1.926 59.920 58.000 -0.011 0.000 1.239 81 F CB -0.167 38.829 39.000 -0.007 0.000 0.991 81 F HN -0.041 nan 8.300 nan 0.000 0.474 82 K N -0.037 120.350 120.400 -0.022 0.000 2.063 82 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 82 K C 2.088 178.571 176.600 -0.196 0.000 1.048 82 K CA 1.860 58.063 56.287 -0.140 0.000 0.928 82 K CB -0.316 32.230 32.500 0.078 0.000 0.713 82 K HN 0.308 nan 8.250 nan 0.000 0.442 83 S N 0.197 115.835 115.700 -0.104 0.000 2.368 83 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 83 S C 1.570 176.064 174.600 -0.176 0.000 1.029 83 S CA 1.168 59.309 58.200 -0.099 0.000 0.988 83 S CB -0.556 62.633 63.200 -0.018 0.000 0.838 83 S HN 0.468 nan 8.310 nan 0.000 0.462 84 Y N 3.015 123.059 120.300 -0.427 0.000 2.049 84 Y HA -0.188 4.362 4.550 -0.000 0.000 0.277 84 Y C 2.001 177.596 175.900 -0.508 0.000 1.143 84 Y CA 1.191 58.933 58.100 -0.597 0.000 1.115 84 Y CB -0.779 36.956 38.460 -1.209 0.000 0.975 84 Y HN 0.082 nan 8.280 nan 0.000 0.487 85 I N 1.007 121.029 120.570 -0.914 0.000 2.185 85 I HA -0.382 3.788 4.170 -0.000 0.000 0.246 85 I C 2.280 178.085 176.117 -0.520 0.000 1.088 85 I CA 1.928 62.721 61.300 -0.846 0.000 1.347 85 I CB -1.401 36.108 38.000 -0.819 0.000 1.041 85 I HN 0.519 nan 8.210 nan 0.000 0.415 86 Q N -0.316 119.263 119.800 -0.369 0.000 2.364 86 Q HA -0.134 4.206 4.340 -0.000 0.000 0.207 86 Q C 1.894 177.770 176.000 -0.207 0.000 0.970 86 Q CA 1.674 57.335 55.803 -0.236 0.000 0.888 86 Q CB -0.141 28.503 28.738 -0.156 0.000 0.951 86 Q HN 0.674 nan 8.270 nan 0.000 0.469 87 T N -2.357 112.051 114.554 -0.243 0.000 3.113 87 T HA 0.150 4.500 4.350 -0.000 0.000 0.256 87 T C 0.647 175.233 174.700 -0.191 0.000 1.131 87 T CA -0.006 61.986 62.100 -0.180 0.000 1.074 87 T CB 0.036 68.822 68.868 -0.138 0.000 0.944 87 T HN -0.016 nan 8.240 nan 0.000 0.516 88 L N 2.556 123.622 121.223 -0.261 0.000 2.334 88 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 88 L C -2.026 174.741 176.870 -0.171 0.000 1.036 88 L CA -2.517 52.190 54.840 -0.222 0.000 0.807 88 L CB 1.388 43.266 42.059 -0.301 0.000 1.231 88 L HN 0.062 nan 8.230 nan 0.000 0.438 89 P HA 0.294 nan 4.420 nan 0.000 0.281 89 P C -0.715 176.496 177.300 -0.148 0.000 1.264 89 P CA -0.313 62.717 63.100 -0.117 0.000 0.824 89 P CB 1.082 32.731 31.700 -0.084 0.000 1.092 90 N N -1.219 117.395 118.700 -0.143 0.000 2.878 90 N HA -0.097 4.643 4.740 -0.000 0.000 0.247 90 N C -0.285 175.083 175.510 -0.238 0.000 1.021 90 N CA 0.632 53.582 53.050 -0.167 0.000 0.873 90 N CB -1.506 36.886 38.487 -0.158 0.000 1.128 90 N HN 0.407 nan 8.380 nan 0.000 0.571 91 I N 1.854 122.277 120.570 -0.245 0.000 2.294 91 I HA 0.071 4.241 4.170 -0.000 0.000 0.295 91 I C 1.796 177.775 176.117 -0.230 0.000 1.098 91 I CA 0.193 61.322 61.300 -0.285 0.000 1.277 91 I CB 0.769 38.604 38.000 -0.274 0.000 1.434 91 I HN 0.170 nan 8.210 nan 0.000 0.498 92 E N 6.299 126.336 120.200 -0.273 0.000 2.047 92 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 92 E C -0.240 176.309 176.600 -0.084 0.000 0.987 92 E CA 1.203 57.492 56.400 -0.185 0.000 0.799 92 E CB 0.386 29.971 29.700 -0.193 0.000 0.752 92 E HN 0.535 nan 8.360 nan 0.000 0.449 93 F N -2.192 117.669 119.950 -0.148 0.000 2.643 93 F HA 0.578 5.105 4.527 -0.000 0.000 0.314 93 F C -1.231 174.392 175.800 -0.295 0.000 1.096 93 F CA -2.000 55.832 58.000 -0.280 0.000 0.953 93 F CB 1.237 40.026 39.000 -0.351 0.000 1.345 93 F HN -0.198 nan 8.300 nan 0.000 0.468 94 C N 2.803 122.065 119.300 -0.063 0.000 2.571 94 C HA 0.676 5.136 4.460 -0.000 0.000 0.343 94 C C -1.651 173.362 174.990 0.038 0.000 1.082 94 C CA -0.602 58.456 59.018 0.067 0.000 1.339 94 C CB -0.748 27.003 27.740 0.017 0.000 1.893 94 C HN 0.747 nan 8.230 nan 0.000 0.445 95 Y N 3.337 123.901 120.300 0.439 0.000 2.342 95 Y HA 0.584 5.134 4.550 -0.000 0.000 0.334 95 Y C 0.564 176.655 175.900 0.318 0.000 1.067 95 Y CA -0.574 57.696 58.100 0.284 0.000 1.128 95 Y CB 0.860 39.388 38.460 0.112 0.000 1.200 95 Y HN 0.587 nan 8.280 nan 0.000 0.464 96 R N 4.534 125.241 120.500 0.344 0.000 2.248 96 R HA 0.451 4.791 4.340 -0.000 0.000 0.328 96 R C -1.186 175.097 176.300 -0.029 0.000 1.067 96 R CA -0.079 55.993 56.100 -0.048 0.000 0.924 96 R CB -0.450 29.818 30.300 -0.055 0.000 1.013 96 R HN 0.732 nan 8.270 nan 0.000 0.454 97 I N 0.343 120.859 120.570 -0.091 0.000 3.067 97 I HA 0.776 4.946 4.170 -0.000 0.000 0.312 97 I C -0.699 175.379 176.117 -0.065 0.000 1.073 97 I CA -1.530 59.749 61.300 -0.035 0.000 1.016 97 I CB 2.502 40.515 38.000 0.022 0.000 1.227 97 I HN 0.571 nan 8.210 nan 0.000 0.456 98 A N 2.328 125.123 122.820 -0.043 0.000 2.253 98 A HA 0.896 5.216 4.320 -0.000 0.000 0.316 98 A C 0.171 177.741 177.584 -0.024 0.000 1.327 98 A CA 0.357 52.369 52.037 -0.041 0.000 0.917 98 A CB -0.346 18.631 19.000 -0.038 0.000 1.162 98 A HN 1.370 nan 8.150 nan 0.000 0.535 99 G N 0.261 109.050 108.800 -0.019 0.000 2.512 99 G HA2 0.510 4.470 3.960 -0.000 0.000 0.181 99 G HA3 0.510 4.470 3.960 -0.000 0.000 0.181 99 G C 0.579 175.479 174.900 0.000 0.000 1.173 99 G CA 0.153 45.250 45.100 -0.005 0.000 0.988 99 G HN 1.299 nan 8.290 nan 0.000 0.485 100 A N -0.499 122.328 122.820 0.011 0.000 2.044 100 A HA 0.779 5.099 4.320 -0.000 0.000 0.213 100 A C 1.531 179.125 177.584 0.018 0.000 1.169 100 A CA 2.051 54.097 52.037 0.015 0.000 0.724 100 A CB -0.648 18.364 19.000 0.021 0.000 0.840 100 A HN 2.031 nan 8.150 nan 0.000 0.463 101 A N -1.651 121.184 122.820 0.025 0.000 2.246 101 A HA 0.451 4.771 4.320 -0.000 0.000 0.291 101 A C 0.997 178.579 177.584 -0.004 0.000 1.103 101 A CA 0.163 52.217 52.037 0.028 0.000 0.844 101 A CB 0.188 19.227 19.000 0.065 0.000 1.136 101 A HN 0.440 nan 8.150 nan 0.000 0.500 102 C N -2.094 117.191 119.300 -0.025 0.000 2.535 102 C HA 0.382 4.842 4.460 -0.000 0.000 0.310 102 C C 0.027 174.786 174.990 -0.384 0.000 1.344 102 C CA 0.109 59.027 59.018 -0.166 0.000 1.831 102 C CB -1.222 26.459 27.740 -0.099 0.000 2.284 102 C HN 0.632 nan 8.230 nan 0.000 0.523 103 Y N -0.720 119.615 120.300 0.059 0.000 2.534 103 Y HA 0.640 5.190 4.550 -0.000 0.000 0.345 103 Y C -0.148 175.864 175.900 0.185 0.000 1.031 103 Y CA -0.851 57.334 58.100 0.142 0.000 1.022 103 Y CB 0.886 39.439 38.460 0.155 0.000 1.292 103 Y HN -0.166 nan 8.280 nan 0.000 0.459 104 M N 4.693 124.564 119.600 0.451 0.000 2.190 104 M HA 0.504 4.984 4.480 -0.000 0.000 0.312 104 M C -1.428 175.194 176.300 0.538 0.000 0.990 104 M CA -0.699 54.868 55.300 0.444 0.000 0.927 104 M CB 1.369 34.241 32.600 0.453 0.000 1.571 104 M HN 0.672 nan 8.290 nan 0.000 0.427 105 L N 1.101 122.518 121.223 0.324 0.000 2.309 105 L HA 0.803 5.143 4.340 -0.000 0.000 0.261 105 L C -0.597 176.043 176.870 -0.385 0.000 1.021 105 L CA -0.751 54.102 54.840 0.022 0.000 0.823 105 L CB 1.590 43.670 42.059 0.035 0.000 1.366 105 L HN 0.614 nan 8.230 nan 0.000 0.423 106 K N 1.354 121.155 120.400 -0.998 0.000 2.376 106 K HA 0.698 5.018 4.320 -0.000 0.000 0.257 106 K C -1.679 174.581 176.600 -0.565 0.000 0.939 106 K CA -0.629 55.164 56.287 -0.824 0.000 0.809 106 K CB 2.023 33.810 32.500 -1.188 0.000 1.121 106 K HN 0.838 nan 8.250 nan 0.000 0.425 107 I N 3.088 123.394 120.570 -0.440 0.000 2.474 107 I HA 0.332 4.502 4.170 -0.000 0.000 0.294 107 I C -1.399 174.531 176.117 -0.313 0.000 1.005 107 I CA -0.564 60.464 61.300 -0.454 0.000 1.113 107 I CB 1.542 39.116 38.000 -0.711 0.000 1.289 107 I HN 0.654 nan 8.210 nan 0.000 0.436 108 N N 5.747 124.291 118.700 -0.260 0.000 2.430 108 N HA 0.819 5.559 4.740 -0.000 0.000 0.292 108 N C -1.187 174.229 175.510 -0.157 0.000 1.051 108 N CA -0.548 52.399 53.050 -0.171 0.000 0.917 108 N CB 1.939 40.349 38.487 -0.128 0.000 1.164 108 N HN 0.736 nan 8.380 nan 0.000 0.484 109 A N 0.595 123.348 122.820 -0.112 0.000 2.566 109 A HA 0.374 4.694 4.320 -0.000 0.000 0.292 109 A C 0.446 178.001 177.584 -0.048 0.000 1.112 109 A CA -0.644 51.342 52.037 -0.085 0.000 0.707 109 A CB 1.020 19.969 19.000 -0.084 0.000 1.302 109 A HN 0.727 nan 8.150 nan 0.000 0.409 110 E N 0.191 120.372 120.200 -0.032 0.000 2.110 110 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 110 E C 0.533 177.128 176.600 -0.009 0.000 0.988 110 E CA 1.680 58.070 56.400 -0.017 0.000 0.804 110 E CB -0.092 29.602 29.700 -0.009 0.000 0.745 110 E HN 0.760 nan 8.360 nan 0.000 0.458 111 S N -1.783 113.914 115.700 -0.006 0.000 2.636 111 S HA 0.243 4.713 4.470 -0.000 0.000 0.268 111 S C 0.525 175.129 174.600 0.006 0.000 1.159 111 S CA -0.855 57.347 58.200 0.003 0.000 0.815 111 S CB 0.497 63.703 63.200 0.009 0.000 1.130 111 S HN 0.018 nan 8.310 nan 0.000 0.471 112 L N 0.915 122.146 121.223 0.014 0.000 2.083 112 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 112 L C 2.833 179.719 176.870 0.028 0.000 1.083 112 L CA 2.009 56.861 54.840 0.020 0.000 0.752 112 L CB -0.516 41.558 42.059 0.025 0.000 0.899 112 L HN 0.947 nan 8.230 nan 0.000 0.433 113 E N 0.566 120.781 120.200 0.026 0.000 2.077 113 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 113 E C 2.205 178.829 176.600 0.040 0.000 0.989 113 E CA 1.226 57.644 56.400 0.030 0.000 0.800 113 E CB 0.023 29.737 29.700 0.023 0.000 0.746 113 E HN 0.469 nan 8.360 nan 0.000 0.452 114 A N 0.374 123.215 122.820 0.036 0.000 1.969 114 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 114 A C 2.325 179.962 177.584 0.088 0.000 1.169 114 A CA 1.105 53.171 52.037 0.049 0.000 0.635 114 A CB -0.352 18.661 19.000 0.022 0.000 0.810 114 A HN 0.219 nan 8.150 nan 0.000 0.445 115 V N 0.106 120.061 119.914 0.069 0.000 2.358 115 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 115 V C 2.511 178.701 176.094 0.162 0.000 1.047 115 V CA 2.227 64.593 62.300 0.110 0.000 1.035 115 V CB -0.690 31.160 31.823 0.046 0.000 0.658 115 V HN 0.817 nan 8.190 nan 0.000 0.452 116 E N 0.252 120.509 120.200 0.095 0.000 2.110 116 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 116 E C 1.772 178.418 176.600 0.076 0.000 0.988 116 E CA 1.640 58.085 56.400 0.075 0.000 0.804 116 E CB -0.112 29.615 29.700 0.046 0.000 0.745 116 E HN 0.606 nan 8.360 nan 0.000 0.458 117 D N 0.166 120.617 120.400 0.084 0.000 2.123 117 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 117 D C 1.617 177.975 176.300 0.097 0.000 0.992 117 D CA 0.983 55.029 54.000 0.077 0.000 0.833 117 D CB -0.509 40.337 40.800 0.076 0.000 0.954 117 D HN 0.285 nan 8.370 nan 0.000 0.455 118 F N 1.328 121.297 119.950 0.032 0.000 2.102 118 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 118 F C 1.925 177.773 175.800 0.079 0.000 1.105 118 F CA 1.096 59.128 58.000 0.054 0.000 1.239 118 F CB -0.039 38.973 39.000 0.020 0.000 0.991 118 F HN -0.174 nan 8.300 nan 0.000 0.474 119 I N 1.250 121.791 120.570 -0.049 0.000 2.113 119 I HA -0.313 3.857 4.170 -0.000 0.000 0.238 119 I C 2.086 178.125 176.117 -0.130 0.000 1.070 119 I CA 1.352 62.586 61.300 -0.110 0.000 1.332 119 I CB -1.958 36.056 38.000 0.024 0.000 1.044 119 I HN 0.191 nan 8.210 nan 0.000 0.402 120 N N 1.584 120.247 118.700 -0.062 0.000 2.096 120 N HA -0.238 4.502 4.740 -0.000 0.000 0.195 120 N C 1.875 177.332 175.510 -0.088 0.000 1.017 120 N CA 2.539 55.553 53.050 -0.059 0.000 0.870 120 N CB -0.750 37.722 38.487 -0.026 0.000 1.024 120 N HN 0.538 nan 8.380 nan 0.000 0.434 121 K N 0.080 120.420 120.400 -0.100 0.000 2.366 121 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 121 K C 2.056 178.555 176.600 -0.169 0.000 1.044 121 K CA 1.535 57.771 56.287 -0.086 0.000 0.973 121 K CB -1.013 31.494 32.500 0.012 0.000 0.767 121 K HN 0.470 nan 8.250 nan 0.000 0.475 122 T N -1.760 112.638 114.554 -0.260 0.000 3.051 122 T HA 0.011 4.361 4.350 -0.000 0.000 0.255 122 T C 2.085 176.764 174.700 -0.034 0.000 1.085 122 T CA 1.334 63.300 62.100 -0.223 0.000 1.109 122 T CB -0.261 68.447 68.868 -0.267 0.000 0.921 122 T HN 0.308 nan 8.240 nan 0.000 0.488 123 S N 2.484 118.130 115.700 -0.090 0.000 2.402 123 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 123 S C -0.500 174.036 174.600 -0.107 0.000 1.030 123 S CA 1.528 59.683 58.200 -0.074 0.000 1.003 123 S CB -0.930 62.224 63.200 -0.076 0.000 0.813 123 S HN 0.619 nan 8.310 nan 0.000 0.477 124 P HA -0.143 nan 4.420 nan 0.000 0.216 124 P C 0.648 177.752 177.300 -0.326 0.000 1.153 124 P CA 1.545 64.427 63.100 -0.363 0.000 0.858 124 P CB -0.174 31.130 31.700 -0.660 0.000 0.789 125 Y N -0.929 119.286 120.300 -0.141 0.000 2.503 125 Y HA 0.444 4.994 4.550 -0.000 0.000 0.278 125 Y C 1.266 177.171 175.900 0.008 0.000 1.111 125 Y CA 0.260 58.332 58.100 -0.046 0.000 1.270 125 Y CB 0.281 38.726 38.460 -0.024 0.000 1.063 125 Y HN -0.071 nan 8.280 nan 0.000 0.548 126 A N 0.028 122.930 122.820 0.136 0.000 2.565 126 A HA 0.380 4.700 4.320 -0.000 0.000 0.298 126 A C -1.267 176.320 177.584 0.005 0.000 1.062 126 A CA -0.984 51.070 52.037 0.028 0.000 0.723 126 A CB 0.704 19.717 19.000 0.022 0.000 1.282 126 A HN 0.145 nan 8.150 nan 0.000 0.400 127 Q N 1.091 120.878 119.800 -0.022 0.000 2.364 127 Q HA 0.474 4.814 4.340 -0.000 0.000 0.267 127 Q C 0.236 176.239 176.000 0.006 0.000 0.999 127 Q CA 0.372 56.168 55.803 -0.012 0.000 0.886 127 Q CB 0.738 29.466 28.738 -0.016 0.000 1.243 127 Q HN 0.802 nan 8.270 nan 0.000 0.415 128 T N -1.937 112.625 114.554 0.012 0.000 2.887 128 T HA 0.665 5.015 4.350 -0.000 0.000 0.288 128 T C -0.476 174.222 174.700 -0.004 0.000 1.021 128 T CA -0.821 61.298 62.100 0.031 0.000 1.000 128 T CB 1.406 70.309 68.868 0.057 0.000 1.034 128 T HN 0.288 nan 8.240 nan 0.000 0.467 129 V N 2.197 122.093 119.914 -0.030 0.000 2.540 129 V HA 0.613 4.733 4.120 -0.000 0.000 0.302 129 V C -0.076 175.857 176.094 -0.268 0.000 1.035 129 V CA -0.708 61.509 62.300 -0.138 0.000 0.873 129 V CB 2.049 33.796 31.823 -0.126 0.000 0.992 129 V HN 1.145 nan 8.190 nan 0.000 0.428 130 T N 4.323 118.690 114.554 -0.312 0.000 2.791 130 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 130 T C -0.681 173.802 174.700 -0.362 0.000 0.999 130 T CA -0.402 61.550 62.100 -0.247 0.000 0.952 130 T CB 0.189 69.013 68.868 -0.074 0.000 0.938 130 T HN 0.643 nan 8.240 nan 0.000 0.444 131 H N 2.268 121.329 119.070 -0.015 0.000 2.595 131 H HA 0.348 4.904 4.556 -0.000 0.000 0.313 131 H C -0.114 175.132 175.328 -0.137 0.000 1.023 131 H CA -0.552 55.453 56.048 -0.072 0.000 1.218 131 H CB 0.881 30.611 29.762 -0.054 0.000 1.403 131 H HN 0.299 nan 8.280 nan 0.000 0.477 132 V N 5.182 125.031 119.914 -0.108 0.000 2.585 132 V HA -0.013 4.107 4.120 -0.000 0.000 0.296 132 V C 1.185 177.056 176.094 -0.372 0.000 1.035 132 V CA -0.117 62.057 62.300 -0.210 0.000 1.084 132 V CB 0.285 31.987 31.823 -0.203 0.000 0.953 132 V HN 0.583 nan 8.190 nan 0.000 0.483 133 I N 5.010 125.444 120.570 -0.226 0.000 2.452 133 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 133 I C 0.705 176.724 176.117 -0.163 0.000 1.079 133 I CA 0.398 61.585 61.300 -0.189 0.000 1.387 133 I CB 0.460 38.424 38.000 -0.060 0.000 1.404 133 I HN 0.583 nan 8.210 nan 0.000 0.522 134 F N 3.318 123.287 119.950 0.032 0.000 2.219 134 F HA -0.024 4.503 4.527 -0.000 0.000 0.294 134 F C 1.351 177.163 175.800 0.020 0.000 1.086 134 F CA 0.329 58.343 58.000 0.024 0.000 1.330 134 F CB 0.131 39.145 39.000 0.023 0.000 1.047 134 F HN 0.629 nan 8.300 nan 0.000 0.495 135 S N -0.938 114.887 115.700 0.209 0.000 2.643 135 S HA 0.404 4.874 4.470 -0.000 0.000 0.266 135 S C -1.420 173.237 174.600 0.095 0.000 1.130 135 S CA -1.182 57.097 58.200 0.131 0.000 0.817 135 S CB 2.103 65.376 63.200 0.122 0.000 1.107 135 S HN 0.248 nan 8.310 nan 0.000 0.471 136 E N 0.162 120.405 120.200 0.071 0.000 2.367 136 E HA 0.672 5.022 4.350 -0.000 0.000 0.273 136 E C -1.344 175.285 176.600 0.048 0.000 0.903 136 E CA -1.200 55.236 56.400 0.060 0.000 0.764 136 E CB 1.642 31.376 29.700 0.056 0.000 1.252 136 E HN 0.662 nan 8.360 nan 0.000 0.446 137 I N 2.144 122.739 120.570 0.042 0.000 2.342 137 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 137 I C -0.207 175.927 176.117 0.028 0.000 1.010 137 I CA -0.608 60.711 61.300 0.032 0.000 1.308 137 I CB 0.939 38.956 38.000 0.027 0.000 1.400 137 I HN 0.660 nan 8.210 nan 0.000 0.488 138 D N 4.564 124.978 120.400 0.024 0.000 2.339 138 D HA 0.054 4.694 4.640 -0.000 0.000 0.256 138 D C 0.844 177.154 176.300 0.015 0.000 1.214 138 D CA -0.122 53.890 54.000 0.021 0.000 0.877 138 D CB 0.861 41.672 40.800 0.019 0.000 1.111 138 D HN 0.659 nan 8.370 nan 0.000 0.478 139 T N -0.308 114.254 114.554 0.014 0.000 3.132 139 T HA 0.379 4.729 4.350 -0.000 0.000 0.274 139 T C 0.808 175.511 174.700 0.006 0.000 1.011 139 T CA -0.219 61.886 62.100 0.008 0.000 0.899 139 T CB -0.052 68.819 68.868 0.005 0.000 1.089 139 T HN 0.386 nan 8.240 nan 0.000 0.543 140 K N 0.000 120.405 120.400 0.009 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 56.292 56.287 0.008 0.000 0.838 140 K CB 0.000 32.507 32.500 0.012 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543