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 3cd6_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 1.311 121.474 120.200 -0.061 0.000 2.344 2 E HA 0.472 4.822 4.350 0.000 0.000 0.270 2 E C -0.282 176.289 176.600 -0.048 0.000 1.021 2 E CA -0.154 56.209 56.400 -0.061 0.000 0.887 2 E CB 1.191 30.835 29.700 -0.093 0.000 0.997 2 E HN 0.617 nan 8.360 nan 0.000 0.429 3 A N 5.386 128.190 122.820 -0.027 0.000 2.561 3 A HA -0.074 4.246 4.320 0.000 0.000 0.251 3 A C 1.163 178.738 177.584 -0.015 0.000 1.062 3 A CA 0.179 52.208 52.037 -0.013 0.000 0.761 3 A CB 0.082 19.078 19.000 -0.006 0.000 0.986 3 A HN 0.931 nan 8.150 nan 0.000 0.510 4 L N 2.740 123.961 121.223 -0.002 0.000 2.131 4 L HA -0.079 4.261 4.340 0.000 0.000 0.210 4 L C 2.029 178.906 176.870 0.011 0.000 1.092 4 L CA 1.482 56.326 54.840 0.006 0.000 0.759 4 L CB -0.368 41.708 42.059 0.028 0.000 0.903 4 L HN 1.229 nan 8.230 nan 0.000 0.435 5 G N -0.499 108.308 108.800 0.012 0.000 2.137 5 G HA2 -0.094 3.866 3.960 0.000 0.000 0.237 5 G HA3 -0.094 3.866 3.960 0.000 0.000 0.237 5 G C 0.033 174.945 174.900 0.021 0.000 1.002 5 G CA 0.125 45.233 45.100 0.013 0.000 0.702 5 G HN 0.743 nan 8.290 nan 0.000 0.515 6 A N -0.920 121.915 122.820 0.026 0.000 2.594 6 A HA 0.660 4.980 4.320 0.000 0.000 0.296 6 A C -1.169 176.436 177.584 0.034 0.000 1.061 6 A CA -0.293 51.763 52.037 0.032 0.000 0.689 6 A CB 0.974 20.001 19.000 0.044 0.000 1.280 6 A HN 0.218 nan 8.150 nan 0.000 0.406 7 D N 0.764 121.183 120.400 0.032 0.000 2.274 7 D HA 0.494 5.134 4.640 0.000 0.000 0.239 7 D C -0.408 175.916 176.300 0.039 0.000 1.104 7 D CA 0.258 54.277 54.000 0.033 0.000 0.840 7 D CB 1.527 42.342 40.800 0.026 0.000 1.100 7 D HN 0.301 nan 8.370 nan 0.000 0.477 8 V N 2.572 122.512 119.914 0.043 0.000 2.483 8 V HA 0.394 4.514 4.120 0.000 0.000 0.295 8 V C 0.322 176.440 176.094 0.040 0.000 1.035 8 V CA -0.724 61.604 62.300 0.047 0.000 0.896 8 V CB 1.944 33.798 31.823 0.052 0.000 0.986 8 V HN 0.515 nan 8.190 nan 0.000 0.447 9 T N 4.253 118.829 114.554 0.037 0.000 2.832 9 T HA 0.274 4.624 4.350 0.000 0.000 0.313 9 T C -0.053 174.662 174.700 0.026 0.000 1.035 9 T CA -0.339 61.779 62.100 0.030 0.000 0.950 9 T CB 0.477 69.361 68.868 0.027 0.000 0.984 9 T HN 0.686 nan 8.240 nan 0.000 0.486 10 Q N 1.707 121.517 119.800 0.016 0.000 2.264 10 Q HA 0.229 4.569 4.340 0.000 0.000 0.296 10 Q C 1.424 177.423 176.000 -0.002 0.000 1.103 10 Q CA 0.291 56.092 55.803 -0.003 0.000 0.967 10 Q CB 0.227 28.945 28.738 -0.033 0.000 1.090 10 Q HN 0.853 nan 8.270 nan 0.000 0.379 11 G N 3.062 111.863 108.800 0.002 0.000 2.939 11 G HA2 0.198 4.158 3.960 0.000 0.000 0.210 11 G HA3 0.198 4.158 3.960 0.000 0.000 0.210 11 G C 0.017 174.916 174.900 -0.002 0.000 1.160 11 G CA -0.065 45.039 45.100 0.008 0.000 0.770 11 G HN 0.413 nan 8.290 nan 0.000 0.543 12 L N -0.283 120.929 121.223 -0.018 0.000 2.319 12 L HA 0.686 5.026 4.340 0.000 0.000 0.267 12 L C -0.386 176.464 176.870 -0.034 0.000 1.011 12 L CA -0.956 53.870 54.840 -0.024 0.000 0.818 12 L CB 2.099 44.137 42.059 -0.035 0.000 1.316 12 L HN -0.029 nan 8.230 nan 0.000 0.432 13 E N -0.011 120.176 120.200 -0.022 0.000 2.410 13 E HA 0.294 4.644 4.350 0.000 0.000 0.269 13 E C -1.362 175.218 176.600 -0.035 0.000 0.937 13 E CA -1.131 55.259 56.400 -0.017 0.000 0.793 13 E CB 2.670 32.396 29.700 0.042 0.000 1.314 13 E HN 0.345 nan 8.360 nan 0.000 0.447 14 K N 0.297 120.671 120.400 -0.042 0.000 2.412 14 K HA 0.152 4.472 4.320 0.000 0.000 0.284 14 K C 0.511 177.075 176.600 -0.059 0.000 1.046 14 K CA 1.219 57.477 56.287 -0.049 0.000 0.999 14 K CB -0.112 32.360 32.500 -0.046 0.000 0.941 14 K HN 0.741 nan 8.250 nan 0.000 0.474 15 G N 2.175 110.947 108.800 -0.047 0.000 2.195 15 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 15 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 15 G C 0.030 174.910 174.900 -0.033 0.000 0.990 15 G CA 0.024 45.098 45.100 -0.044 0.000 0.639 15 G HN 0.624 nan 8.290 nan 0.000 0.514 16 S N 0.408 116.091 115.700 -0.029 0.000 2.564 16 S HA 0.562 5.032 4.470 0.000 0.000 0.278 16 S C 0.591 175.177 174.600 -0.023 0.000 1.333 16 S CA -0.121 58.066 58.200 -0.021 0.000 1.048 16 S CB 0.501 63.690 63.200 -0.020 0.000 0.900 16 S HN 0.397 nan 8.310 nan 0.000 0.505 17 L N 5.693 126.905 121.223 -0.018 0.000 2.257 17 L HA 0.560 4.900 4.340 0.000 0.000 0.290 17 L C 0.122 176.979 176.870 -0.021 0.000 1.044 17 L CA -0.371 54.458 54.840 -0.019 0.000 0.810 17 L CB 0.371 42.421 42.059 -0.015 0.000 1.193 17 L HN 0.591 nan 8.230 nan 0.000 0.425 18 I N -1.021 119.532 120.570 -0.027 0.000 3.067 18 I HA 0.625 4.795 4.170 0.000 0.000 0.312 18 I C -0.130 175.967 176.117 -0.034 0.000 1.073 18 I CA -0.721 60.560 61.300 -0.032 0.000 1.016 18 I CB 2.149 40.123 38.000 -0.043 0.000 1.227 18 I HN 0.266 nan 8.210 nan 0.000 0.456 19 T N 1.469 116.001 114.554 -0.037 0.000 2.889 19 T HA 0.178 4.528 4.350 0.000 0.000 0.291 19 T C -0.411 174.261 174.700 -0.047 0.000 0.995 19 T CA -0.298 61.780 62.100 -0.036 0.000 1.092 19 T CB 0.971 69.819 68.868 -0.032 0.000 0.954 19 T HN 0.671 nan 8.240 nan 0.000 0.506 20 C N 4.072 123.346 119.300 -0.042 0.000 2.168 20 C HA 0.624 5.084 4.460 0.000 0.000 0.333 20 C C 1.187 176.150 174.990 -0.045 0.000 1.106 20 C CA -0.890 58.100 59.018 -0.048 0.000 1.574 20 C CB -2.199 25.516 27.740 -0.042 0.000 2.055 20 C HN 0.974 nan 8.230 nan 0.000 0.473 21 A N 5.416 128.203 122.820 -0.055 0.000 3.051 21 A HA 0.464 4.784 4.320 0.000 0.000 0.257 21 A C 0.066 177.624 177.584 -0.044 0.000 1.785 21 A CA 0.121 52.129 52.037 -0.049 0.000 1.420 21 A CB -0.596 18.368 19.000 -0.061 0.000 1.063 21 A HN 0.986 nan 8.150 nan 0.000 0.630 22 D N -1.482 118.896 120.400 -0.037 0.000 2.692 22 D HA 0.064 4.704 4.640 0.000 0.000 0.290 22 D C -0.301 175.984 176.300 -0.026 0.000 1.281 22 D CA -0.618 53.363 54.000 -0.032 0.000 0.804 22 D CB -0.026 40.751 40.800 -0.039 0.000 1.331 22 D HN 0.033 nan 8.370 nan 0.000 0.432 23 N N -0.866 117.821 118.700 -0.022 0.000 2.322 23 N HA -0.023 4.717 4.740 0.000 0.000 0.216 23 N C 0.825 176.324 175.510 -0.018 0.000 1.144 23 N CA 0.381 53.421 53.050 -0.018 0.000 0.830 23 N CB -0.375 38.104 38.487 -0.014 0.000 1.034 23 N HN 0.535 nan 8.380 nan 0.000 0.484 24 T N -3.880 110.661 114.554 -0.022 0.000 2.915 24 T HA 0.144 4.494 4.350 0.000 0.000 0.269 24 T C 1.526 176.214 174.700 -0.019 0.000 1.071 24 T CA 1.253 63.340 62.100 -0.022 0.000 1.132 24 T CB -0.341 68.511 68.868 -0.028 0.000 0.878 24 T HN 0.412 nan 8.240 nan 0.000 0.479 25 G N 0.640 109.429 108.800 -0.019 0.000 2.192 25 G HA2 0.150 4.110 3.960 0.000 0.000 0.193 25 G HA3 0.150 4.110 3.960 0.000 0.000 0.193 25 G C 0.104 174.993 174.900 -0.017 0.000 0.999 25 G CA -0.236 44.854 45.100 -0.016 0.000 0.659 25 G HN 1.112 nan 8.290 nan 0.000 0.503 26 A N 0.138 122.945 122.820 -0.021 0.000 2.276 26 A HA 0.850 5.170 4.320 0.000 0.000 0.316 26 A C 0.983 178.553 177.584 -0.023 0.000 1.229 26 A CA -0.005 52.018 52.037 -0.023 0.000 0.851 26 A CB 0.738 19.721 19.000 -0.027 0.000 1.165 26 A HN 0.299 nan 8.150 nan 0.000 0.513 27 R N 1.010 121.498 120.500 -0.021 0.000 2.102 27 R HA 0.162 4.502 4.340 0.000 0.000 0.208 27 R C 0.334 176.621 176.300 -0.022 0.000 1.131 27 R CA 0.499 56.587 56.100 -0.020 0.000 1.054 27 R CB 0.321 30.612 30.300 -0.015 0.000 0.954 27 R HN 0.814 nan 8.270 nan 0.000 0.465 28 E N 1.088 121.275 120.200 -0.021 0.000 2.199 28 E HA 0.379 4.729 4.350 0.000 0.000 0.269 28 E C -1.277 175.308 176.600 -0.026 0.000 0.899 28 E CA -0.363 56.024 56.400 -0.023 0.000 0.772 28 E CB 1.325 31.014 29.700 -0.018 0.000 1.155 28 E HN 0.010 nan 8.360 nan 0.000 0.408 29 L N 3.458 124.663 121.223 -0.030 0.000 2.342 29 L HA 0.536 4.876 4.340 0.000 0.000 0.271 29 L C -0.242 176.610 176.870 -0.030 0.000 1.008 29 L CA -0.910 53.910 54.840 -0.032 0.000 0.818 29 L CB 1.847 43.881 42.059 -0.041 0.000 1.296 29 L HN 0.391 nan 8.230 nan 0.000 0.427 30 K N 2.007 122.390 120.400 -0.029 0.000 2.394 30 K HA 0.445 4.765 4.320 0.000 0.000 0.260 30 K C -1.147 175.435 176.600 -0.030 0.000 0.967 30 K CA -0.619 55.652 56.287 -0.028 0.000 0.855 30 K CB 1.795 34.280 32.500 -0.024 0.000 1.101 30 K HN 0.376 nan 8.250 nan 0.000 0.433 31 V N 6.842 126.736 119.914 -0.032 0.000 2.485 31 V HA 0.021 4.141 4.120 0.000 0.000 0.287 31 V C 1.294 177.371 176.094 -0.029 0.000 1.022 31 V CA 0.373 62.653 62.300 -0.034 0.000 1.067 31 V CB 0.474 32.273 31.823 -0.040 0.000 0.967 31 V HN 0.821 nan 8.190 nan 0.000 0.479 32 I N 2.196 122.753 120.570 -0.022 0.000 3.136 32 I HA 0.140 4.310 4.170 0.000 0.000 0.262 32 I C 0.900 177.014 176.117 -0.005 0.000 1.132 32 I CA 0.684 61.976 61.300 -0.014 0.000 1.450 32 I CB 0.481 38.476 38.000 -0.008 0.000 1.315 32 I HN 0.606 nan 8.210 nan 0.000 0.460 33 S N -0.421 115.282 115.700 0.005 0.000 2.651 33 S HA 0.590 5.060 4.470 0.000 0.000 0.279 33 S C -0.871 173.746 174.600 0.029 0.000 1.148 33 S CA -0.518 57.697 58.200 0.025 0.000 0.837 33 S CB 3.049 66.276 63.200 0.045 0.000 1.138 33 S HN -0.145 nan 8.310 nan 0.000 0.478 34 V N 2.007 121.951 119.914 0.051 0.000 2.448 34 V HA 0.349 4.469 4.120 0.000 0.000 0.295 34 V C -0.346 175.837 176.094 0.149 0.000 1.025 34 V CA -0.714 61.626 62.300 0.067 0.000 0.859 34 V CB 1.198 33.002 31.823 -0.031 0.000 0.988 34 V HN 0.958 nan 8.190 nan 0.000 0.431 35 H N 3.506 122.618 119.070 0.071 0.000 2.964 35 H HA 0.393 4.949 4.556 0.000 0.000 0.328 35 H C 1.291 176.687 175.328 0.113 0.000 1.030 35 H CA 1.794 57.891 56.048 0.083 0.000 1.445 35 H CB 0.669 30.475 29.762 0.073 0.000 1.449 35 H HN 1.036 nan 8.280 nan 0.000 0.581 36 G N 3.115 111.713 108.800 -0.336 0.000 2.184 36 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 36 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 36 G C -0.045 174.857 174.900 0.003 0.000 0.975 36 G CA 0.472 45.462 45.100 -0.184 0.000 0.642 36 G HN 0.722 nan 8.290 nan 0.000 0.536 37 Y N 1.347 121.614 120.300 -0.056 0.000 2.299 37 Y HA 0.595 5.145 4.550 0.000 0.000 0.326 37 Y C 0.315 176.202 175.900 -0.022 0.000 1.164 37 Y CA -0.161 57.927 58.100 -0.020 0.000 1.234 37 Y CB 1.778 40.242 38.460 0.006 0.000 1.219 37 Y HN 0.311 nan 8.280 nan 0.000 0.497 38 S N 4.177 119.464 115.700 -0.688 0.000 2.706 38 S HA 0.571 5.041 4.470 0.000 0.000 0.270 38 S C -0.120 174.035 174.600 -0.742 0.000 1.163 38 S CA -0.164 57.757 58.200 -0.466 0.000 1.042 38 S CB 0.054 63.102 63.200 -0.253 0.000 1.079 38 S HN 1.133 nan 8.310 nan 0.000 0.474 39 G N 1.963 110.480 108.800 -0.472 0.000 2.735 39 G HA2 0.592 4.552 3.960 0.000 0.000 0.192 39 G HA3 0.592 4.552 3.960 0.000 0.000 0.192 39 G C -0.031 174.804 174.900 -0.107 0.000 1.547 39 G CA -0.004 44.949 45.100 -0.246 0.000 1.080 39 G HN 0.785 nan 8.290 nan 0.000 0.569 40 T N -1.528 113.022 114.554 -0.006 0.000 2.841 40 T HA 0.425 4.775 4.350 0.000 0.000 0.296 40 T C -0.759 173.957 174.700 0.026 0.000 1.166 40 T CA -0.686 61.413 62.100 -0.002 0.000 1.007 40 T CB 1.472 70.340 68.868 -0.001 0.000 1.253 40 T HN 0.445 nan 8.240 nan 0.000 0.511 41 K N 2.020 122.430 120.400 0.018 0.000 2.484 41 K HA 0.011 4.331 4.320 0.000 0.000 0.280 41 K C 0.339 176.961 176.600 0.036 0.000 1.013 41 K CA 0.509 56.812 56.287 0.026 0.000 1.029 41 K CB 0.023 32.533 32.500 0.016 0.000 0.902 41 K HN 0.674 nan 8.250 nan 0.000 0.481 42 N N 0.977 119.710 118.700 0.055 0.000 2.967 42 N HA -0.227 4.513 4.740 0.000 0.000 0.218 42 N C -0.253 175.311 175.510 0.090 0.000 0.870 42 N CA 1.095 54.186 53.050 0.069 0.000 1.030 42 N CB -0.866 37.641 38.487 0.033 0.000 1.027 42 N HN 0.701 nan 8.380 nan 0.000 0.603 43 R N 1.663 122.216 120.500 0.089 0.000 2.442 43 R HA 0.084 4.424 4.340 0.000 0.000 0.291 43 R C -0.566 175.874 176.300 0.233 0.000 1.069 43 R CA -0.139 56.022 56.100 0.102 0.000 1.022 43 R CB 0.314 30.680 30.300 0.110 0.000 0.976 43 R HN 0.049 nan 8.270 nan 0.000 0.443 44 H N 5.520 124.621 119.070 0.052 0.000 2.819 44 H HA 0.146 4.702 4.556 0.000 0.000 0.303 44 H C -1.882 173.466 175.328 0.034 0.000 1.058 44 H CA -2.371 53.698 56.048 0.035 0.000 1.471 44 H CB 0.558 30.327 29.762 0.011 0.000 1.480 44 H HN 0.465 nan 8.280 nan 0.000 0.517 45 P HA -0.015 nan 4.420 nan 0.000 0.261 45 P C -0.253 176.929 177.300 -0.196 0.000 1.203 45 P CA -0.049 63.065 63.100 0.023 0.000 0.767 45 P CB 0.371 32.131 31.700 0.100 0.000 0.785 46 K N 2.295 122.432 120.400 -0.439 0.000 2.172 46 K HA 0.743 5.063 4.320 0.000 0.000 0.276 46 K C -0.535 175.839 176.600 -0.376 0.000 1.013 46 K CA -0.986 55.101 56.287 -0.333 0.000 0.913 46 K CB 1.400 33.781 32.500 -0.198 0.000 1.055 46 K HN 0.334 nan 8.250 nan 0.000 0.461 47 A N 2.100 124.807 122.820 -0.188 0.000 2.365 47 A HA 0.822 5.142 4.320 0.000 0.000 0.318 47 A C -0.455 177.088 177.584 -0.069 0.000 1.091 47 A CA -0.386 51.575 52.037 -0.127 0.000 0.763 47 A CB 1.846 20.790 19.000 -0.093 0.000 1.248 47 A HN 0.910 nan 8.150 nan 0.000 0.442 48 G N -0.413 108.363 108.800 -0.039 0.000 2.827 48 G HA2 0.547 4.507 3.960 0.000 0.000 0.296 48 G HA3 0.547 4.507 3.960 0.000 0.000 0.296 48 G C -1.186 173.717 174.900 0.004 0.000 1.362 48 G CA -0.833 44.261 45.100 -0.010 0.000 0.809 48 G HN 1.060 nan 8.290 nan 0.000 0.522 49 L N 1.064 122.299 121.223 0.020 0.000 2.584 49 L HA 0.393 4.733 4.340 0.000 0.000 0.272 49 L C 1.504 178.410 176.870 0.060 0.000 1.195 49 L CA 2.391 57.246 54.840 0.025 0.000 0.920 49 L CB 0.378 42.471 42.059 0.057 0.000 1.173 49 L HN 1.755 nan 8.230 nan 0.000 0.489 50 G N 2.211 111.058 108.800 0.079 0.000 2.176 50 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 50 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 50 G C 0.019 175.058 174.900 0.232 0.000 0.979 50 G CA 0.111 45.319 45.100 0.180 0.000 0.641 50 G HN 0.633 nan 8.290 nan 0.000 0.530 51 D N 0.523 120.998 120.400 0.126 0.000 2.256 51 D HA 0.406 5.046 4.640 0.000 0.000 0.250 51 D C 0.361 176.706 176.300 0.076 0.000 1.093 51 D CA -0.086 53.989 54.000 0.124 0.000 0.882 51 D CB 1.449 42.286 40.800 0.062 0.000 1.185 51 D HN 0.308 nan 8.370 nan 0.000 0.437 52 K N 2.578 123.050 120.400 0.121 0.000 2.276 52 K HA 0.367 4.687 4.320 0.000 0.000 0.285 52 K C -0.274 176.346 176.600 0.033 0.000 1.062 52 K CA -0.426 55.861 56.287 -0.000 0.000 0.918 52 K CB 0.289 32.794 32.500 0.008 0.000 1.055 52 K HN 0.468 nan 8.250 nan 0.000 0.477 53 I N 0.117 120.669 120.570 -0.029 0.000 2.740 53 I HA 0.427 4.597 4.170 0.000 0.000 0.303 53 I C -0.440 175.667 176.117 -0.018 0.000 1.044 53 I CA -0.814 60.481 61.300 -0.007 0.000 1.064 53 I CB 2.239 40.220 38.000 -0.032 0.000 1.249 53 I HN 0.271 nan 8.210 nan 0.000 0.433 54 T N 3.887 118.444 114.554 0.005 0.000 2.856 54 T HA 0.538 4.888 4.350 0.000 0.000 0.292 54 T C -0.365 174.325 174.700 -0.016 0.000 0.980 54 T CA -0.289 61.810 62.100 -0.001 0.000 1.091 54 T CB 1.607 70.487 68.868 0.020 0.000 0.936 54 T HN 0.466 nan 8.240 nan 0.000 0.503 55 V N 1.864 121.763 119.914 -0.025 0.000 3.102 55 V HA 0.777 4.897 4.120 0.000 0.000 0.312 55 V C -0.596 175.483 176.094 -0.025 0.000 1.135 55 V CA -0.628 61.654 62.300 -0.030 0.000 1.022 55 V CB 2.694 34.491 31.823 -0.043 0.000 1.056 55 V HN 0.855 nan 8.190 nan 0.000 0.436 56 S N 1.749 117.434 115.700 -0.025 0.000 2.513 56 S HA 0.698 5.168 4.470 0.000 0.000 0.299 56 S C -1.152 173.434 174.600 -0.023 0.000 1.087 56 S CA -0.499 57.688 58.200 -0.022 0.000 1.012 56 S CB 1.694 64.883 63.200 -0.019 0.000 1.044 56 S HN 0.557 nan 8.310 nan 0.000 0.485 57 V N 5.552 125.453 119.914 -0.021 0.000 2.368 57 V HA 0.252 4.372 4.120 0.000 0.000 0.266 57 V C 1.092 177.175 176.094 -0.018 0.000 1.045 57 V CA -0.171 62.116 62.300 -0.021 0.000 0.899 57 V CB 0.543 32.354 31.823 -0.021 0.000 1.006 57 V HN 1.075 nan 8.190 nan 0.000 0.470 58 T N 3.562 118.105 114.554 -0.019 0.000 2.781 58 T HA 0.082 4.432 4.350 0.000 0.000 0.252 58 T C 0.632 175.323 174.700 -0.014 0.000 1.039 58 T CA 0.769 62.859 62.100 -0.016 0.000 1.147 58 T CB 0.112 68.970 68.868 -0.016 0.000 0.865 58 T HN 0.490 nan 8.240 nan 0.000 0.423 59 K N 0.584 120.975 120.400 -0.015 0.000 2.270 59 K HA 0.630 4.950 4.320 0.000 0.000 0.255 59 K C -0.129 176.462 176.600 -0.014 0.000 0.936 59 K CA -0.573 55.706 56.287 -0.013 0.000 0.809 59 K CB 2.286 34.778 32.500 -0.012 0.000 1.131 59 K HN 0.419 nan 8.250 nan 0.000 0.427 60 G N 0.191 108.984 108.800 -0.013 0.000 2.344 60 G HA2 0.038 3.998 3.960 0.000 0.000 0.282 60 G HA3 0.038 3.998 3.960 0.000 0.000 0.282 60 G C -1.074 173.819 174.900 -0.011 0.000 1.281 60 G CA -0.826 44.266 45.100 -0.013 0.000 0.877 60 G HN 0.531 nan 8.290 nan 0.000 0.494 61 T N -0.190 114.357 114.554 -0.011 0.000 2.907 61 T HA 0.487 4.837 4.350 0.000 0.000 0.298 61 T C -1.338 173.356 174.700 -0.010 0.000 1.017 61 T CA -0.619 61.475 62.100 -0.010 0.000 1.118 61 T CB 1.649 70.511 68.868 -0.010 0.000 0.948 61 T HN 0.181 nan 8.240 nan 0.000 0.531 62 P HA -0.182 nan 4.420 nan 0.000 0.218 62 P C 1.535 178.830 177.300 -0.008 0.000 1.152 62 P CA 1.133 64.228 63.100 -0.008 0.000 0.857 62 P CB 0.116 31.812 31.700 -0.007 0.000 0.787 63 E N -1.903 118.292 120.200 -0.009 0.000 2.216 63 E HA -0.035 4.315 4.350 0.000 0.000 0.192 63 E C 1.761 178.354 176.600 -0.011 0.000 0.988 63 E CA 0.965 57.360 56.400 -0.009 0.000 0.834 63 E CB -0.355 29.339 29.700 -0.009 0.000 0.772 63 E HN 0.297 nan 8.360 nan 0.000 0.479 64 M N -0.126 119.467 119.600 -0.012 0.000 2.486 64 M HA 0.070 4.550 4.480 0.000 0.000 0.264 64 M C 1.018 177.310 176.300 -0.015 0.000 1.125 64 M CA 0.224 55.516 55.300 -0.014 0.000 1.144 64 M CB -0.192 32.398 32.600 -0.016 0.000 1.353 64 M HN -0.141 nan 8.290 nan 0.000 0.466 65 R N 0.886 121.378 120.500 -0.013 0.000 2.679 65 R HA 0.052 4.392 4.340 0.000 0.000 0.268 65 R C 0.480 176.773 176.300 -0.012 0.000 1.044 65 R CA 0.342 56.435 56.100 -0.013 0.000 1.105 65 R CB 0.440 30.733 30.300 -0.011 0.000 0.989 65 R HN 0.259 nan 8.270 nan 0.000 0.447 66 R N 0.178 120.670 120.500 -0.012 0.000 3.922 66 R HA -0.229 4.111 4.340 0.000 0.000 0.447 66 R C -0.467 175.826 176.300 -0.012 0.000 1.035 66 R CA 1.105 57.199 56.100 -0.011 0.000 1.289 66 R CB -0.970 29.324 30.300 -0.010 0.000 1.906 66 R HN 0.696 nan 8.270 nan 0.000 0.540 67 Q N 0.713 120.505 119.800 -0.013 0.000 2.293 67 Q HA 0.360 4.700 4.340 0.000 0.000 0.251 67 Q C -0.313 175.678 176.000 -0.015 0.000 0.930 67 Q CA -0.152 55.643 55.803 -0.014 0.000 0.893 67 Q CB 1.854 30.583 28.738 -0.015 0.000 1.215 67 Q HN -0.068 nan 8.270 nan 0.000 0.425 68 V N 5.319 125.225 119.914 -0.013 0.000 2.311 68 V HA 0.361 4.481 4.120 0.000 0.000 0.275 68 V C -0.224 175.861 176.094 -0.015 0.000 1.022 68 V CA -0.219 62.074 62.300 -0.013 0.000 0.830 68 V CB 0.288 32.106 31.823 -0.008 0.000 1.012 68 V HN 0.562 nan 8.190 nan 0.000 0.452 69 L N 3.294 124.504 121.223 -0.022 0.000 2.309 69 L HA 0.651 4.991 4.340 0.000 0.000 0.261 69 L C 0.079 176.927 176.870 -0.036 0.000 1.021 69 L CA -0.842 53.981 54.840 -0.028 0.000 0.823 69 L CB 2.200 44.239 42.059 -0.034 0.000 1.366 69 L HN 0.420 nan 8.230 nan 0.000 0.423 70 E N 0.298 120.471 120.200 -0.045 0.000 2.319 70 E HA 0.710 5.060 4.350 0.000 0.000 0.268 70 E C -0.824 175.720 176.600 -0.093 0.000 1.050 70 E CA -0.484 55.879 56.400 -0.063 0.000 0.878 70 E CB 1.866 31.524 29.700 -0.071 0.000 1.066 70 E HN 0.617 nan 8.360 nan 0.000 0.406 71 A N 1.430 124.179 122.820 -0.118 0.000 2.609 71 A HA 0.580 4.900 4.320 0.000 0.000 0.291 71 A C -1.489 175.963 177.584 -0.219 0.000 1.096 71 A CA -0.614 51.330 52.037 -0.155 0.000 0.684 71 A CB 1.558 20.489 19.000 -0.115 0.000 1.282 71 A HN 0.317 nan 8.150 nan 0.000 0.412 72 V N 0.978 120.723 119.914 -0.281 0.000 2.487 72 V HA 0.409 4.529 4.120 0.000 0.000 0.298 72 V C -0.230 175.732 176.094 -0.220 0.000 1.028 72 V CA -0.622 61.458 62.300 -0.367 0.000 0.860 72 V CB 1.686 33.091 31.823 -0.696 0.000 0.991 72 V HN 0.708 nan 8.190 nan 0.000 0.427 73 V N 5.832 125.657 119.914 -0.149 0.000 2.470 73 V HA 0.117 4.237 4.120 0.000 0.000 0.276 73 V C 0.876 176.899 176.094 -0.118 0.000 1.040 73 V CA 0.417 62.650 62.300 -0.113 0.000 1.008 73 V CB 1.201 32.980 31.823 -0.072 0.000 0.990 73 V HN 0.721 nan 8.190 nan 0.000 0.477 74 V N 5.472 125.289 119.914 -0.162 0.000 3.212 74 V HA 0.269 4.389 4.120 0.000 0.000 0.244 74 V C 0.913 176.778 176.094 -0.382 0.000 1.151 74 V CA 0.918 63.099 62.300 -0.198 0.000 1.119 74 V CB 0.317 32.040 31.823 -0.167 0.000 0.838 74 V HN 0.823 nan 8.190 nan 0.000 0.470 75 R N 0.337 120.569 120.500 -0.446 0.000 2.771 75 R HA 0.648 4.988 4.340 0.000 0.000 0.274 75 R C -1.368 174.713 176.300 -0.365 0.000 0.987 75 R CA -0.550 55.061 56.100 -0.815 0.000 0.908 75 R CB 2.263 32.111 30.300 -0.754 0.000 1.213 75 R HN 0.406 nan 8.270 nan 0.000 0.468 76 Q N 0.775 120.470 119.800 -0.175 0.000 2.353 76 Q HA 0.401 4.741 4.340 0.000 0.000 0.275 76 Q C -0.369 175.763 176.000 0.219 0.000 1.029 76 Q CA -0.990 54.848 55.803 0.058 0.000 0.848 76 Q CB 2.183 30.948 28.738 0.045 0.000 1.390 76 Q HN 0.444 nan 8.270 nan 0.000 0.401 77 R N 0.499 121.077 120.500 0.130 0.000 2.115 77 R HA 0.007 4.347 4.340 0.000 0.000 0.226 77 R C 0.170 176.525 176.300 0.092 0.000 1.100 77 R CA 0.837 57.008 56.100 0.117 0.000 0.980 77 R CB 0.067 30.409 30.300 0.069 0.000 0.875 77 R HN 0.446 nan 8.270 nan 0.000 0.445 78 K N 1.825 122.272 120.400 0.078 0.000 2.368 78 K HA 0.111 4.431 4.320 0.000 0.000 0.282 78 K C -2.475 174.167 176.600 0.070 0.000 1.035 78 K CA -2.046 54.276 56.287 0.057 0.000 0.973 78 K CB 0.795 33.320 32.500 0.043 0.000 0.957 78 K HN -0.234 nan 8.250 nan 0.000 0.474 79 P HA 0.050 nan 4.420 nan 0.000 0.268 79 P C -0.766 176.562 177.300 0.047 0.000 1.208 79 P CA 0.017 63.138 63.100 0.035 0.000 0.777 79 P CB 0.365 32.073 31.700 0.012 0.000 0.875 80 I N -1.484 119.115 120.570 0.048 0.000 2.846 80 I HA 0.690 4.860 4.170 0.000 0.000 0.307 80 I C -0.398 175.738 176.117 0.031 0.000 1.053 80 I CA -1.361 59.971 61.300 0.054 0.000 1.050 80 I CB 2.645 40.698 38.000 0.088 0.000 1.239 80 I HN 0.081 nan 8.210 nan 0.000 0.439 81 R N 3.409 123.926 120.500 0.030 0.000 2.387 81 R HA 0.541 4.881 4.340 0.000 0.000 0.314 81 R C -0.840 175.472 176.300 0.020 0.000 0.958 81 R CA -0.681 55.430 56.100 0.019 0.000 0.846 81 R CB 1.231 31.541 30.300 0.016 0.000 1.147 81 R HN 0.752 nan 8.270 nan 0.000 0.447 82 R N 4.109 124.617 120.500 0.013 0.000 2.500 82 R HA 0.210 4.550 4.340 0.000 0.000 0.277 82 R C -1.796 174.510 176.300 0.010 0.000 1.026 82 R CA -1.902 54.206 56.100 0.013 0.000 1.058 82 R CB 1.044 31.349 30.300 0.008 0.000 1.078 82 R HN 0.483 nan 8.270 nan 0.000 0.509 83 P HA -0.188 nan 4.420 nan 0.000 0.220 83 P C 0.255 177.558 177.300 0.005 0.000 1.144 83 P CA 1.326 64.431 63.100 0.008 0.000 0.800 83 P CB 0.083 31.787 31.700 0.007 0.000 0.772 84 D N -2.210 118.192 120.400 0.003 0.000 2.325 84 D HA 0.040 4.680 4.640 0.000 0.000 0.234 84 D C 1.361 177.660 176.300 -0.001 0.000 1.122 84 D CA 0.618 54.619 54.000 0.001 0.000 0.850 84 D CB -0.432 40.367 40.800 -0.001 0.000 0.921 84 D HN 0.201 nan 8.370 nan 0.000 0.513 85 G N 0.786 109.586 108.800 0.001 0.000 2.363 85 G HA2 -0.316 3.644 3.960 0.000 0.000 0.238 85 G HA3 -0.316 3.644 3.960 0.000 0.000 0.238 85 G C 0.652 175.550 174.900 -0.003 0.000 1.062 85 G CA 0.409 45.509 45.100 -0.000 0.000 0.629 85 G HN 0.456 nan 8.290 nan 0.000 0.514 86 T N 3.782 118.332 114.554 -0.006 0.000 2.946 86 T HA 0.428 4.778 4.350 0.000 0.000 0.311 86 T C 0.661 175.353 174.700 -0.014 0.000 1.063 86 T CA 0.197 62.289 62.100 -0.013 0.000 1.139 86 T CB 0.762 69.620 68.868 -0.017 0.000 0.994 86 T HN 0.389 nan 8.240 nan 0.000 0.547 87 R N 1.749 122.237 120.500 -0.020 0.000 2.486 87 R HA 0.629 4.969 4.340 0.000 0.000 0.286 87 R C -0.847 175.424 176.300 -0.048 0.000 0.999 87 R CA -0.623 55.464 56.100 -0.022 0.000 0.993 87 R CB 1.426 31.716 30.300 -0.016 0.000 1.084 87 R HN 0.390 nan 8.270 nan 0.000 0.487 88 V N 2.972 122.852 119.914 -0.058 0.000 2.638 88 V HA 0.455 4.575 4.120 0.000 0.000 0.306 88 V C -0.347 175.649 176.094 -0.163 0.000 1.052 88 V CA -0.903 61.315 62.300 -0.137 0.000 0.885 88 V CB 2.040 33.774 31.823 -0.148 0.000 0.999 88 V HN 0.745 nan 8.190 nan 0.000 0.424 89 K N 3.074 123.314 120.400 -0.266 0.000 2.477 89 K HA 0.804 5.124 4.320 0.000 0.000 0.255 89 K C -1.604 174.766 176.600 -0.384 0.000 0.952 89 K CA -0.751 55.420 56.287 -0.193 0.000 0.826 89 K CB 2.322 34.793 32.500 -0.049 0.000 1.331 89 K HN 0.282 nan 8.250 nan 0.000 0.437 90 F N 0.508 120.460 119.950 0.003 0.000 2.518 90 F HA 0.277 4.804 4.527 0.000 0.000 0.338 90 F C 1.870 177.671 175.800 0.001 0.000 1.065 90 F CA -0.783 57.219 58.000 0.002 0.000 1.012 90 F CB 1.162 40.163 39.000 0.002 0.000 1.297 90 F HN 0.770 nan 8.300 nan 0.000 0.489 91 E N 0.256 120.585 120.200 0.216 0.000 2.112 91 E HA -0.104 4.246 4.350 0.000 0.000 0.190 91 E C -0.374 176.284 176.600 0.097 0.000 0.979 91 E CA 1.107 57.575 56.400 0.113 0.000 0.814 91 E CB -0.009 29.744 29.700 0.088 0.000 0.762 91 E HN 0.760 nan 8.360 nan 0.000 0.460 92 D N -1.038 119.429 120.400 0.112 0.000 2.732 92 D HA 0.181 4.821 4.640 0.000 0.000 0.292 92 D C -0.623 175.698 176.300 0.035 0.000 1.135 92 D CA -0.766 53.268 54.000 0.056 0.000 1.071 92 D CB 0.073 40.889 40.800 0.027 0.000 1.457 92 D HN -0.196 nan 8.370 nan 0.000 0.547 93 N N -0.640 118.058 118.700 -0.003 0.000 2.424 93 N HA 0.637 5.377 4.740 0.000 0.000 0.271 93 N C -0.995 174.476 175.510 -0.064 0.000 0.985 93 N CA -0.404 52.625 53.050 -0.035 0.000 0.921 93 N CB 1.784 40.259 38.487 -0.020 0.000 1.149 93 N HN 0.624 nan 8.380 nan 0.000 0.492 94 A N 0.923 123.675 122.820 -0.113 0.000 2.556 94 A HA 0.923 5.243 4.320 0.000 0.000 0.294 94 A C -1.311 176.197 177.584 -0.127 0.000 1.091 94 A CA -0.657 51.313 52.037 -0.112 0.000 0.704 94 A CB 1.748 20.679 19.000 -0.114 0.000 1.300 94 A HN 0.647 nan 8.150 nan 0.000 0.406 95 A N 0.105 122.861 122.820 -0.106 0.000 2.539 95 A HA 0.752 5.072 4.320 0.000 0.000 0.296 95 A C -1.402 176.118 177.584 -0.107 0.000 1.073 95 A CA -0.489 51.480 52.037 -0.115 0.000 0.700 95 A CB 1.509 20.446 19.000 -0.104 0.000 1.296 95 A HN 1.414 nan 8.150 nan 0.000 0.405 96 V N 2.578 122.416 119.914 -0.127 0.000 2.384 96 V HA 0.321 4.441 4.120 0.000 0.000 0.287 96 V C 0.001 176.018 176.094 -0.128 0.000 1.020 96 V CA -0.305 61.925 62.300 -0.116 0.000 0.850 96 V CB 1.314 33.066 31.823 -0.119 0.000 0.987 96 V HN 0.738 nan 8.190 nan 0.000 0.436 97 I N 4.925 125.436 120.570 -0.098 0.000 2.648 97 I HA 0.213 4.383 4.170 0.000 0.000 0.284 97 I C 0.001 176.057 176.117 -0.102 0.000 1.153 97 I CA 0.472 61.717 61.300 -0.093 0.000 1.426 97 I CB 0.889 38.850 38.000 -0.066 0.000 1.381 97 I HN 0.283 nan 8.210 nan 0.000 0.571 98 V N 4.937 124.784 119.914 -0.111 0.000 3.040 98 V HA 0.294 4.414 4.120 0.000 0.000 0.312 98 V C -0.637 175.410 176.094 -0.078 0.000 1.115 98 V CA -0.555 61.679 62.300 -0.111 0.000 0.998 98 V CB 2.531 34.242 31.823 -0.187 0.000 1.042 98 V HN 0.958 nan 8.190 nan 0.000 0.433 99 D N 0.501 120.867 120.400 -0.057 0.000 2.567 99 D HA 0.285 4.925 4.640 0.000 0.000 0.275 99 D C 0.851 177.131 176.300 -0.034 0.000 1.195 99 D CA -0.362 53.615 54.000 -0.039 0.000 1.087 99 D CB 0.570 41.355 40.800 -0.025 0.000 1.165 99 D HN 0.443 nan 8.370 nan 0.000 0.609 100 E N -0.891 119.296 120.200 -0.021 0.000 2.118 100 E HA -0.155 4.195 4.350 0.000 0.000 0.195 100 E C 0.651 177.246 176.600 -0.007 0.000 0.992 100 E CA 0.944 57.335 56.400 -0.014 0.000 0.804 100 E CB -0.178 29.518 29.700 -0.006 0.000 0.741 100 E HN 0.379 nan 8.360 nan 0.000 0.458 101 N N 0.757 119.456 118.700 -0.001 0.000 2.295 101 N HA 0.001 4.741 4.740 0.000 0.000 0.221 101 N C -0.598 174.928 175.510 0.027 0.000 1.129 101 N CA 0.191 53.249 53.050 0.012 0.000 0.836 101 N CB 0.663 39.156 38.487 0.011 0.000 1.040 101 N HN 0.177 nan 8.380 nan 0.000 0.494 102 E N 0.108 120.320 120.200 0.021 0.000 2.971 102 E HA -0.158 4.192 4.350 0.000 0.000 0.278 102 E C -1.083 175.536 176.600 0.031 0.000 1.009 102 E CA 0.660 57.086 56.400 0.043 0.000 0.862 102 E CB -0.695 29.115 29.700 0.184 0.000 1.436 102 E HN 0.359 nan 8.360 nan 0.000 0.434 103 D N 0.808 121.211 120.400 0.004 0.000 2.177 103 D HA 0.204 4.844 4.640 0.000 0.000 0.247 103 D C -2.148 174.136 176.300 -0.027 0.000 1.063 103 D CA -1.767 52.233 54.000 -0.000 0.000 0.867 103 D CB 0.912 41.714 40.800 0.003 0.000 1.168 103 D HN -0.084 nan 8.370 nan 0.000 0.445 104 P HA 0.045 nan 4.420 nan 0.000 0.268 104 P C 0.556 177.836 177.300 -0.035 0.000 1.205 104 P CA -0.164 62.910 63.100 -0.044 0.000 0.771 104 P CB 1.406 33.084 31.700 -0.037 0.000 0.858 105 R N 2.174 122.650 120.500 -0.041 0.000 2.115 105 R HA 0.016 4.356 4.340 0.000 0.000 0.226 105 R C 1.368 177.652 176.300 -0.026 0.000 1.100 105 R CA 1.214 57.295 56.100 -0.032 0.000 0.980 105 R CB -0.387 29.891 30.300 -0.036 0.000 0.875 105 R HN 0.654 nan 8.270 nan 0.000 0.445 106 G N -1.544 107.239 108.800 -0.028 0.000 2.574 106 G HA2 0.181 4.141 3.960 0.000 0.000 0.248 106 G HA3 0.181 4.141 3.960 0.000 0.000 0.248 106 G C 0.167 175.056 174.900 -0.018 0.000 1.422 106 G CA 0.092 45.179 45.100 -0.022 0.000 1.051 106 G HN 0.194 nan 8.290 nan 0.000 0.560 107 T N -0.684 113.861 114.554 -0.015 0.000 3.057 107 T HA 0.244 4.594 4.350 0.000 0.000 0.254 107 T C 0.375 175.069 174.700 -0.009 0.000 0.965 107 T CA 0.148 62.242 62.100 -0.010 0.000 0.978 107 T CB 0.371 69.234 68.868 -0.008 0.000 1.169 107 T HN 0.448 nan 8.240 nan 0.000 0.489 108 E N 1.391 121.585 120.200 -0.011 0.000 2.183 108 E HA 0.551 4.901 4.350 0.000 0.000 0.271 108 E C -1.257 175.334 176.600 -0.014 0.000 0.919 108 E CA -0.439 55.956 56.400 -0.009 0.000 0.781 108 E CB 2.043 31.739 29.700 -0.007 0.000 1.140 108 E HN 0.211 nan 8.360 nan 0.000 0.402 109 L N 3.286 124.501 121.223 -0.012 0.000 2.287 109 L HA 0.391 4.731 4.340 0.000 0.000 0.287 109 L C -0.107 176.755 176.870 -0.013 0.000 1.022 109 L CA -0.750 54.080 54.840 -0.018 0.000 0.814 109 L CB 0.940 42.987 42.059 -0.019 0.000 1.217 109 L HN 0.316 nan 8.230 nan 0.000 0.420 110 K N 2.399 122.789 120.400 -0.017 0.000 2.249 110 K HA 0.591 4.911 4.320 0.000 0.000 0.280 110 K C 0.518 177.112 176.600 -0.010 0.000 1.033 110 K CA -0.015 56.266 56.287 -0.011 0.000 0.946 110 K CB 1.324 33.816 32.500 -0.013 0.000 1.005 110 K HN 0.795 nan 8.250 nan 0.000 0.469 111 G N 3.219 112.021 108.800 0.004 0.000 2.860 111 G HA2 -0.187 3.773 3.960 0.000 0.000 0.553 111 G HA3 -0.187 3.773 3.960 0.000 0.000 0.553 111 G C -2.520 172.394 174.900 0.024 0.000 1.439 111 G CA -1.084 44.026 45.100 0.017 0.000 0.879 111 G HN 0.479 nan 8.290 nan 0.000 0.545 112 P HA 0.602 nan 4.420 nan 0.000 0.273 112 P C -0.021 177.315 177.300 0.060 0.000 1.250 112 P CA -0.155 63.002 63.100 0.096 0.000 0.793 112 P CB 0.931 32.739 31.700 0.180 0.000 1.011 113 I N -0.664 119.959 120.570 0.090 0.000 2.865 113 I HA 0.446 4.616 4.170 0.000 0.000 0.302 113 I C -0.081 176.127 176.117 0.151 0.000 1.140 113 I CA -1.382 59.933 61.300 0.025 0.000 1.021 113 I CB 2.273 40.277 38.000 0.008 0.000 1.233 113 I HN 0.331 nan 8.210 nan 0.000 0.427 114 A N 3.300 126.199 122.820 0.133 0.000 2.354 114 A HA 0.357 4.677 4.320 0.000 0.000 0.269 114 A C 1.117 178.785 177.584 0.139 0.000 1.109 114 A CA -0.424 51.766 52.037 0.256 0.000 0.800 114 A CB 0.409 19.575 19.000 0.277 0.000 1.045 114 A HN 0.936 nan 8.150 nan 0.000 0.489 115 R N 0.986 121.559 120.500 0.121 0.000 2.152 115 R HA -0.154 4.186 4.340 0.000 0.000 0.232 115 R C 0.678 177.017 176.300 0.065 0.000 1.117 115 R CA 2.010 58.157 56.100 0.078 0.000 0.981 115 R CB -0.268 30.067 30.300 0.059 0.000 0.870 115 R HN 0.712 nan 8.270 nan 0.000 0.451 116 E N 0.945 121.190 120.200 0.075 0.000 2.107 116 E HA -0.064 4.286 4.350 0.000 0.000 0.191 116 E C 1.954 178.592 176.600 0.063 0.000 0.982 116 E CA 1.267 57.703 56.400 0.059 0.000 0.809 116 E CB 0.076 29.816 29.700 0.067 0.000 0.756 116 E HN 0.149 nan 8.360 nan 0.000 0.459 117 V N 0.810 120.781 119.914 0.094 0.000 2.548 117 V HA -0.170 3.950 4.120 0.000 0.000 0.249 117 V C 2.153 178.340 176.094 0.155 0.000 1.055 117 V CA 1.542 63.932 62.300 0.151 0.000 1.065 117 V CB -0.697 31.199 31.823 0.121 0.000 0.681 117 V HN 0.318 nan 8.190 nan 0.000 0.462 118 A N -0.597 122.279 122.820 0.094 0.000 1.898 118 A HA -0.256 4.064 4.320 0.000 0.000 0.216 118 A C 2.272 179.880 177.584 0.039 0.000 1.181 118 A CA 1.812 53.893 52.037 0.073 0.000 0.620 118 A CB -0.478 18.555 19.000 0.056 0.000 0.819 118 A HN 0.539 nan 8.150 nan 0.000 0.442 119 Q N -0.686 119.122 119.800 0.013 0.000 2.124 119 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 119 Q C 2.361 178.311 176.000 -0.084 0.000 0.977 119 Q CA 1.567 57.356 55.803 -0.023 0.000 0.850 119 Q CB -0.087 28.639 28.738 -0.019 0.000 0.901 119 Q HN 0.676 nan 8.270 nan 0.000 0.429 120 R N -0.960 119.453 120.500 -0.144 0.000 2.055 120 R HA -0.006 4.334 4.340 0.000 0.000 0.226 120 R C -0.007 175.956 176.300 -0.562 0.000 1.135 120 R CA 0.735 56.591 56.100 -0.406 0.000 0.959 120 R CB 0.200 30.165 30.300 -0.559 0.000 0.854 120 R HN 0.063 nan 8.270 nan 0.000 0.431 121 F N -0.132 119.814 119.950 -0.008 0.000 2.291 121 F HA 0.308 4.835 4.527 0.000 0.000 0.368 121 F C 1.228 177.022 175.800 -0.011 0.000 1.085 121 F CA -0.668 57.323 58.000 -0.014 0.000 1.165 121 F CB 1.478 40.465 39.000 -0.022 0.000 1.429 121 F HN 0.132 nan 8.300 nan 0.000 0.503 122 G N 0.916 109.769 108.800 0.090 0.000 2.440 122 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 122 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 122 G C 1.738 176.676 174.900 0.064 0.000 1.154 122 G CA 1.143 46.277 45.100 0.058 0.000 0.767 122 G HN 0.587 nan 8.290 nan 0.000 0.552 123 S N -0.052 115.693 115.700 0.075 0.000 2.481 123 S HA 0.027 4.497 4.470 0.000 0.000 0.231 123 S C 2.095 176.723 174.600 0.045 0.000 0.996 123 S CA 1.085 59.315 58.200 0.051 0.000 0.942 123 S CB 0.080 63.307 63.200 0.044 0.000 0.768 123 S HN 0.106 nan 8.310 nan 0.000 0.520 124 V N 1.663 121.619 119.914 0.070 0.000 2.649 124 V HA 0.110 4.230 4.120 0.000 0.000 0.248 124 V C 3.014 179.133 176.094 0.041 0.000 1.054 124 V CA 1.161 63.486 62.300 0.042 0.000 1.073 124 V CB -1.166 30.682 31.823 0.042 0.000 0.699 124 V HN 0.617 nan 8.190 nan 0.000 0.463 125 A N 0.980 123.835 122.820 0.060 0.000 1.858 125 A HA -0.143 4.177 4.320 0.000 0.000 0.216 125 A C 2.017 179.620 177.584 0.031 0.000 1.190 125 A CA 1.802 53.867 52.037 0.046 0.000 0.617 125 A CB -0.714 18.315 19.000 0.049 0.000 0.827 125 A HN 0.652 nan 8.150 nan 0.000 0.443 126 S N -1.218 114.499 115.700 0.028 0.000 3.456 126 S HA 0.601 5.071 4.470 0.000 0.000 0.229 126 S C 0.434 175.043 174.600 0.015 0.000 1.416 126 S CA 0.312 58.524 58.200 0.020 0.000 1.197 126 S CB 0.110 63.321 63.200 0.018 0.000 1.201 126 S HN 1.194 nan 8.310 nan 0.000 0.479 127 A N -0.199 122.629 122.820 0.014 0.000 2.692 127 A HA 0.709 5.029 4.320 0.000 0.000 0.175 127 A C 0.680 178.268 177.584 0.006 0.000 1.537 127 A CA 0.227 52.268 52.037 0.007 0.000 1.134 127 A CB -0.314 18.687 19.000 0.003 0.000 1.419 127 A HN 0.902 nan 8.150 nan 0.000 0.514 128 A N 0.245 123.071 122.820 0.011 0.000 2.327 128 A HA 0.579 4.899 4.320 0.000 0.000 0.283 128 A C 1.082 178.675 177.584 0.015 0.000 1.127 128 A CA 0.656 52.700 52.037 0.012 0.000 0.810 128 A CB 0.296 19.307 19.000 0.018 0.000 1.066 128 A HN 0.222 nan 8.150 nan 0.000 0.492 129 T N 1.861 116.424 114.554 0.015 0.000 2.837 129 T HA 0.126 4.476 4.350 0.000 0.000 0.248 129 T C 0.617 175.330 174.700 0.022 0.000 1.033 129 T CA 1.137 63.246 62.100 0.016 0.000 1.150 129 T CB -0.181 68.695 68.868 0.014 0.000 0.865 129 T HN 0.624 nan 8.240 nan 0.000 0.425 130 M N 1.126 120.744 119.600 0.030 0.000 2.294 130 M HA 0.509 4.989 4.480 0.000 0.000 0.335 130 M C -1.270 175.062 176.300 0.054 0.000 1.079 130 M CA -0.271 55.053 55.300 0.040 0.000 0.982 130 M CB 2.349 34.977 32.600 0.046 0.000 1.651 130 M HN 0.039 nan 8.290 nan 0.000 0.437 131 I N 3.667 124.269 120.570 0.055 0.000 2.439 131 I HA 0.467 4.637 4.170 0.000 0.000 0.283 131 I C -0.594 175.565 176.117 0.071 0.000 1.023 131 I CA -0.724 60.617 61.300 0.067 0.000 1.100 131 I CB 1.437 39.468 38.000 0.051 0.000 1.238 131 I HN 0.421 nan 8.210 nan 0.000 0.445 132 V N 0.000 119.977 119.914 0.105 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.348 62.300 0.080 0.000 1.235 132 V CB 0.000 31.868 31.823 0.075 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556