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 3g71_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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 E N 1.233 121.390 120.200 -0.072 0.000 2.338 2 E HA 0.517 4.867 4.350 0.000 0.000 0.272 2 E C -0.397 176.165 176.600 -0.062 0.000 1.029 2 E CA -0.182 56.176 56.400 -0.071 0.000 0.872 2 E CB 1.274 30.913 29.700 -0.102 0.000 1.015 2 E HN 0.606 nan 8.360 nan 0.000 0.417 3 A N 4.877 127.675 122.820 -0.037 0.000 2.565 3 A HA -0.038 4.282 4.320 0.000 0.000 0.237 3 A C 0.998 178.565 177.584 -0.029 0.000 1.053 3 A CA 0.168 52.192 52.037 -0.023 0.000 0.755 3 A CB 0.198 19.190 19.000 -0.013 0.000 0.980 3 A HN 0.892 nan 8.150 nan 0.000 0.506 4 L N 2.382 123.596 121.223 -0.015 0.000 2.131 4 L HA 0.111 4.451 4.340 0.000 0.000 0.206 4 L C 1.911 178.782 176.870 0.002 0.000 1.087 4 L CA 1.167 56.002 54.840 -0.008 0.000 0.767 4 L CB -0.372 41.694 42.059 0.012 0.000 0.917 4 L HN 1.202 nan 8.230 nan 0.000 0.441 5 G N -0.018 108.786 108.800 0.006 0.000 2.142 5 G HA2 -0.057 3.903 3.960 0.000 0.000 0.225 5 G HA3 -0.057 3.903 3.960 0.000 0.000 0.225 5 G C 0.004 174.915 174.900 0.018 0.000 1.015 5 G CA 0.037 45.142 45.100 0.009 0.000 0.716 5 G HN 0.669 nan 8.290 nan 0.000 0.508 6 A N -0.664 122.170 122.820 0.022 0.000 2.555 6 A HA 0.627 4.947 4.320 0.000 0.000 0.297 6 A C -1.259 176.344 177.584 0.031 0.000 1.060 6 A CA -0.482 51.573 52.037 0.030 0.000 0.710 6 A CB 1.198 20.224 19.000 0.043 0.000 1.282 6 A HN 0.128 nan 8.150 nan 0.000 0.399 7 D N 1.423 121.841 120.400 0.030 0.000 2.313 7 D HA 0.474 5.114 4.640 0.000 0.000 0.239 7 D C -0.164 176.158 176.300 0.036 0.000 1.142 7 D CA 0.361 54.380 54.000 0.030 0.000 0.847 7 D CB 1.446 42.261 40.800 0.025 0.000 1.082 7 D HN 0.266 nan 8.370 nan 0.000 0.480 8 V N 2.495 122.432 119.914 0.038 0.000 2.532 8 V HA 0.389 4.509 4.120 0.000 0.000 0.295 8 V C 0.616 176.729 176.094 0.032 0.000 1.041 8 V CA -0.576 61.748 62.300 0.040 0.000 0.926 8 V CB 1.889 33.736 31.823 0.040 0.000 0.992 8 V HN 0.455 nan 8.190 nan 0.000 0.457 9 T N 4.193 118.765 114.554 0.031 0.000 2.853 9 T HA 0.269 4.619 4.350 0.000 0.000 0.317 9 T C -0.088 174.622 174.700 0.017 0.000 1.059 9 T CA -0.346 61.768 62.100 0.024 0.000 0.954 9 T CB 0.481 69.364 68.868 0.024 0.000 0.994 9 T HN 0.701 nan 8.240 nan 0.000 0.479 10 Q N 1.659 121.462 119.800 0.004 0.000 2.362 10 Q HA 0.192 4.532 4.340 0.000 0.000 0.305 10 Q C 1.439 177.432 176.000 -0.011 0.000 1.120 10 Q CA 0.285 56.079 55.803 -0.016 0.000 1.011 10 Q CB 0.183 28.890 28.738 -0.051 0.000 1.048 10 Q HN 0.842 nan 8.270 nan 0.000 0.386 11 G N 3.141 111.937 108.800 -0.006 0.000 2.939 11 G HA2 0.178 4.138 3.960 0.000 0.000 0.210 11 G HA3 0.178 4.138 3.960 0.000 0.000 0.210 11 G C 0.054 174.951 174.900 -0.006 0.000 1.160 11 G CA -0.063 45.038 45.100 0.002 0.000 0.770 11 G HN 0.408 nan 8.290 nan 0.000 0.543 12 L N -0.305 120.905 121.223 -0.022 0.000 2.303 12 L HA 0.674 5.014 4.340 0.000 0.000 0.266 12 L C -0.309 176.543 176.870 -0.030 0.000 1.011 12 L CA -0.927 53.898 54.840 -0.024 0.000 0.818 12 L CB 2.055 44.092 42.059 -0.036 0.000 1.326 12 L HN -0.009 nan 8.230 nan 0.000 0.435 13 E N -0.012 120.180 120.200 -0.013 0.000 2.423 13 E HA 0.294 4.644 4.350 0.000 0.000 0.269 13 E C -1.345 175.247 176.600 -0.014 0.000 0.948 13 E CA -1.107 55.294 56.400 0.002 0.000 0.802 13 E CB 2.603 32.342 29.700 0.064 0.000 1.339 13 E HN 0.334 nan 8.360 nan 0.000 0.445 14 K N 0.331 120.723 120.400 -0.013 0.000 2.378 14 K HA 0.201 4.521 4.320 0.000 0.000 0.288 14 K C 0.411 176.988 176.600 -0.039 0.000 1.057 14 K CA 1.081 57.352 56.287 -0.027 0.000 0.971 14 K CB -0.112 32.373 32.500 -0.024 0.000 0.975 14 K HN 0.743 nan 8.250 nan 0.000 0.475 15 G N 2.324 111.105 108.800 -0.032 0.000 2.201 15 G HA2 -0.213 3.747 3.960 0.000 0.000 0.212 15 G HA3 -0.213 3.747 3.960 0.000 0.000 0.212 15 G C -0.221 174.666 174.900 -0.021 0.000 0.994 15 G CA -0.072 45.009 45.100 -0.031 0.000 0.644 15 G HN 0.600 nan 8.290 nan 0.000 0.508 16 S N 0.868 116.558 115.700 -0.018 0.000 2.549 16 S HA 0.519 4.989 4.470 0.000 0.000 0.283 16 S C 0.573 175.163 174.600 -0.017 0.000 1.320 16 S CA -0.049 58.143 58.200 -0.013 0.000 1.058 16 S CB 0.926 64.118 63.200 -0.013 0.000 0.882 16 S HN 0.399 nan 8.310 nan 0.000 0.498 17 L N 5.165 126.380 121.223 -0.013 0.000 2.260 17 L HA 0.531 4.871 4.340 0.000 0.000 0.289 17 L C 0.200 177.060 176.870 -0.017 0.000 1.057 17 L CA -0.327 54.504 54.840 -0.015 0.000 0.811 17 L CB 0.057 42.109 42.059 -0.011 0.000 1.184 17 L HN 0.623 nan 8.230 nan 0.000 0.429 18 I N -0.815 119.742 120.570 -0.023 0.000 3.170 18 I HA 0.645 4.815 4.170 0.000 0.000 0.312 18 I C -0.110 175.989 176.117 -0.029 0.000 1.085 18 I CA -0.739 60.545 61.300 -0.027 0.000 0.999 18 I CB 2.181 40.158 38.000 -0.038 0.000 1.233 18 I HN 0.267 nan 8.210 nan 0.000 0.467 19 T N 0.913 115.447 114.554 -0.032 0.000 2.909 19 T HA 0.227 4.577 4.350 0.000 0.000 0.286 19 T C -0.474 174.201 174.700 -0.042 0.000 1.002 19 T CA -0.380 61.701 62.100 -0.031 0.000 1.074 19 T CB 1.144 69.996 68.868 -0.026 0.000 0.984 19 T HN 0.670 nan 8.240 nan 0.000 0.495 20 C N 3.705 122.982 119.300 -0.037 0.000 2.176 20 C HA 0.630 5.090 4.460 0.000 0.000 0.329 20 C C 1.188 176.153 174.990 -0.041 0.000 1.113 20 C CA -0.838 58.154 59.018 -0.043 0.000 1.562 20 C CB -2.162 25.556 27.740 -0.038 0.000 2.040 20 C HN 0.986 nan 8.230 nan 0.000 0.460 21 A N 5.292 128.082 122.820 -0.050 0.000 3.051 21 A HA 0.460 4.780 4.320 0.000 0.000 0.257 21 A C 0.106 177.666 177.584 -0.040 0.000 1.785 21 A CA 0.145 52.156 52.037 -0.044 0.000 1.420 21 A CB -0.609 18.358 19.000 -0.054 0.000 1.063 21 A HN 0.991 nan 8.150 nan 0.000 0.630 22 D N -1.860 118.520 120.400 -0.033 0.000 2.779 22 D HA 0.123 4.763 4.640 0.000 0.000 0.331 22 D C -0.210 176.076 176.300 -0.023 0.000 1.331 22 D CA -0.418 53.564 54.000 -0.029 0.000 0.866 22 D CB -0.091 40.687 40.800 -0.037 0.000 1.409 22 D HN 0.022 nan 8.370 nan 0.000 0.486 23 N N -1.381 117.307 118.700 -0.020 0.000 2.235 23 N HA 0.011 4.751 4.740 0.000 0.000 0.209 23 N C 1.010 176.510 175.510 -0.017 0.000 1.122 23 N CA 0.560 53.600 53.050 -0.016 0.000 0.845 23 N CB -0.446 38.034 38.487 -0.013 0.000 1.004 23 N HN 0.544 nan 8.380 nan 0.000 0.499 24 T N -3.709 110.833 114.554 -0.021 0.000 2.849 24 T HA 0.060 4.410 4.350 0.000 0.000 0.270 24 T C 1.605 176.295 174.700 -0.018 0.000 1.066 24 T CA 1.545 63.633 62.100 -0.021 0.000 1.130 24 T CB -0.506 68.346 68.868 -0.026 0.000 0.864 24 T HN 0.463 nan 8.240 nan 0.000 0.481 25 G N 0.776 109.566 108.800 -0.017 0.000 2.231 25 G HA2 0.098 4.058 3.960 0.000 0.000 0.206 25 G HA3 0.098 4.058 3.960 0.000 0.000 0.206 25 G C 0.212 175.103 174.900 -0.015 0.000 0.996 25 G CA -0.188 44.903 45.100 -0.014 0.000 0.645 25 G HN 1.169 nan 8.290 nan 0.000 0.498 26 A N 0.410 123.218 122.820 -0.019 0.000 2.309 26 A HA 0.798 5.118 4.320 0.000 0.000 0.290 26 A C 1.123 178.694 177.584 -0.021 0.000 1.206 26 A CA 0.408 52.433 52.037 -0.021 0.000 0.850 26 A CB 0.441 19.426 19.000 -0.025 0.000 1.118 26 A HN 0.396 nan 8.150 nan 0.000 0.523 27 R N 1.146 121.635 120.500 -0.018 0.000 2.103 27 R HA 0.143 4.483 4.340 0.000 0.000 0.212 27 R C 0.380 176.668 176.300 -0.019 0.000 1.107 27 R CA 0.599 56.689 56.100 -0.017 0.000 1.025 27 R CB 0.309 30.601 30.300 -0.013 0.000 0.929 27 R HN 0.825 nan 8.270 nan 0.000 0.456 28 E N 1.039 121.227 120.200 -0.019 0.000 2.210 28 E HA 0.357 4.707 4.350 0.000 0.000 0.266 28 E C -1.310 175.276 176.600 -0.023 0.000 0.883 28 E CA -0.361 56.027 56.400 -0.020 0.000 0.761 28 E CB 1.338 31.029 29.700 -0.015 0.000 1.156 28 E HN 0.009 nan 8.360 nan 0.000 0.412 29 L N 3.709 124.916 121.223 -0.027 0.000 2.334 29 L HA 0.525 4.865 4.340 0.000 0.000 0.273 29 L C -0.181 176.673 176.870 -0.027 0.000 1.013 29 L CA -0.847 53.976 54.840 -0.030 0.000 0.816 29 L CB 1.747 43.783 42.059 -0.039 0.000 1.278 29 L HN 0.391 nan 8.230 nan 0.000 0.431 30 K N 2.304 122.689 120.400 -0.025 0.000 2.358 30 K HA 0.444 4.764 4.320 0.000 0.000 0.260 30 K C -1.125 175.460 176.600 -0.025 0.000 0.956 30 K CA -0.623 55.650 56.287 -0.023 0.000 0.834 30 K CB 1.832 34.320 32.500 -0.020 0.000 1.102 30 K HN 0.365 nan 8.250 nan 0.000 0.431 31 V N 6.685 126.583 119.914 -0.027 0.000 2.529 31 V HA 0.030 4.150 4.120 0.000 0.000 0.292 31 V C 1.322 177.404 176.094 -0.021 0.000 1.028 31 V CA 0.348 62.632 62.300 -0.027 0.000 1.074 31 V CB 0.625 32.429 31.823 -0.032 0.000 0.958 31 V HN 0.827 nan 8.190 nan 0.000 0.481 32 I N 2.010 122.572 120.570 -0.014 0.000 3.194 32 I HA 0.137 4.307 4.170 0.000 0.000 0.271 32 I C 0.888 177.007 176.117 0.004 0.000 1.150 32 I CA 0.674 61.970 61.300 -0.007 0.000 1.440 32 I CB 0.601 38.599 38.000 -0.003 0.000 1.276 32 I HN 0.624 nan 8.210 nan 0.000 0.457 33 S N -0.455 115.252 115.700 0.012 0.000 2.651 33 S HA 0.594 5.064 4.470 0.000 0.000 0.279 33 S C -0.886 173.735 174.600 0.035 0.000 1.148 33 S CA -0.520 57.700 58.200 0.033 0.000 0.837 33 S CB 3.029 66.257 63.200 0.048 0.000 1.138 33 S HN -0.155 nan 8.310 nan 0.000 0.478 34 V N 1.951 121.900 119.914 0.058 0.000 2.444 34 V HA 0.353 4.473 4.120 0.000 0.000 0.294 34 V C -0.424 175.762 176.094 0.154 0.000 1.022 34 V CA -0.705 61.633 62.300 0.063 0.000 0.850 34 V CB 1.088 32.874 31.823 -0.060 0.000 0.992 34 V HN 0.955 nan 8.190 nan 0.000 0.426 35 H N 3.600 122.711 119.070 0.068 0.000 3.034 35 H HA 0.368 4.924 4.556 0.000 0.000 0.324 35 H C 1.330 176.726 175.328 0.114 0.000 1.015 35 H CA 2.014 58.112 56.048 0.082 0.000 1.429 35 H CB 0.654 30.459 29.762 0.073 0.000 1.429 35 H HN 1.104 nan 8.280 nan 0.000 0.585 36 G N 3.386 112.077 108.800 -0.181 0.000 2.168 36 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 36 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 36 G C -0.302 174.641 174.900 0.072 0.000 0.997 36 G CA 0.566 45.626 45.100 -0.066 0.000 0.708 36 G HN 0.711 nan 8.290 nan 0.000 0.520 37 Y N 0.750 121.033 120.300 -0.029 0.000 2.361 37 Y HA 0.657 5.207 4.550 0.000 0.000 0.332 37 Y C 0.070 175.963 175.900 -0.012 0.000 1.101 37 Y CA -0.681 57.417 58.100 -0.004 0.000 1.137 37 Y CB 2.161 40.632 38.460 0.017 0.000 1.207 37 Y HN 0.300 nan 8.280 nan 0.000 0.463 38 S N 4.066 119.363 115.700 -0.671 0.000 2.736 38 S HA 0.639 5.109 4.470 0.000 0.000 0.285 38 S C -0.109 174.023 174.600 -0.779 0.000 1.163 38 S CA -0.118 57.792 58.200 -0.482 0.000 1.025 38 S CB 0.323 63.367 63.200 -0.260 0.000 1.030 38 S HN 1.136 nan 8.310 nan 0.000 0.486 39 G N 1.881 110.378 108.800 -0.504 0.000 2.783 39 G HA2 0.591 4.551 3.960 0.000 0.000 0.182 39 G HA3 0.591 4.551 3.960 0.000 0.000 0.182 39 G C -0.096 174.724 174.900 -0.134 0.000 1.516 39 G CA -0.082 44.846 45.100 -0.286 0.000 1.079 39 G HN 0.785 nan 8.290 nan 0.000 0.573 40 T N -1.558 112.978 114.554 -0.030 0.000 2.841 40 T HA 0.431 4.781 4.350 0.000 0.000 0.296 40 T C -0.732 173.976 174.700 0.015 0.000 1.166 40 T CA -0.680 61.411 62.100 -0.015 0.000 1.007 40 T CB 1.478 70.340 68.868 -0.010 0.000 1.253 40 T HN 0.497 nan 8.240 nan 0.000 0.511 41 K N 2.088 122.494 120.400 0.011 0.000 2.484 41 K HA 0.023 4.343 4.320 0.000 0.000 0.280 41 K C 0.392 177.013 176.600 0.034 0.000 1.013 41 K CA 0.534 56.834 56.287 0.022 0.000 1.029 41 K CB 0.022 32.530 32.500 0.013 0.000 0.902 41 K HN 0.678 nan 8.250 nan 0.000 0.481 42 N N 0.940 119.673 118.700 0.054 0.000 2.967 42 N HA -0.228 4.512 4.740 0.000 0.000 0.218 42 N C -0.317 175.251 175.510 0.097 0.000 0.870 42 N CA 1.120 54.214 53.050 0.073 0.000 1.030 42 N CB -0.871 37.640 38.487 0.040 0.000 1.027 42 N HN 0.715 nan 8.380 nan 0.000 0.603 43 R N 1.676 122.231 120.500 0.092 0.000 2.389 43 R HA 0.114 4.454 4.340 0.000 0.000 0.295 43 R C -0.540 175.902 176.300 0.237 0.000 1.075 43 R CA -0.193 55.967 56.100 0.100 0.000 1.005 43 R CB 0.365 30.724 30.300 0.098 0.000 0.987 43 R HN 0.037 nan 8.270 nan 0.000 0.452 44 H N 5.142 124.249 119.070 0.062 0.000 2.767 44 H HA 0.153 4.709 4.556 -0.000 0.000 0.316 44 H C -1.901 173.471 175.328 0.074 0.000 1.059 44 H CA -2.367 53.713 56.048 0.053 0.000 1.461 44 H CB 0.603 30.380 29.762 0.025 0.000 1.475 44 H HN 0.465 nan 8.280 nan 0.000 0.531 45 P HA 0.013 nan 4.420 nan 0.000 0.265 45 P C -0.250 176.987 177.300 -0.106 0.000 1.222 45 P CA -0.198 62.992 63.100 0.150 0.000 0.767 45 P CB 0.346 32.169 31.700 0.205 0.000 0.801 46 K N 2.376 122.585 120.400 -0.318 0.000 2.174 46 K HA 0.724 5.044 4.320 0.000 0.000 0.275 46 K C -0.509 175.856 176.600 -0.391 0.000 1.015 46 K CA -0.943 55.170 56.287 -0.289 0.000 0.933 46 K CB 1.244 33.640 32.500 -0.173 0.000 1.025 46 K HN 0.333 nan 8.250 nan 0.000 0.463 47 A N 1.967 124.667 122.820 -0.200 0.000 2.386 47 A HA 0.792 5.112 4.320 0.000 0.000 0.311 47 A C -0.511 177.022 177.584 -0.086 0.000 1.068 47 A CA -0.414 51.535 52.037 -0.148 0.000 0.743 47 A CB 1.890 20.828 19.000 -0.103 0.000 1.258 47 A HN 0.899 nan 8.150 nan 0.000 0.429 48 G N -0.342 108.422 108.800 -0.060 0.000 2.866 48 G HA2 0.552 4.512 3.960 0.000 0.000 0.289 48 G HA3 0.552 4.512 3.960 0.000 0.000 0.289 48 G C -1.050 173.841 174.900 -0.015 0.000 1.396 48 G CA -0.871 44.211 45.100 -0.029 0.000 0.848 48 G HN 1.071 nan 8.290 nan 0.000 0.515 49 L N 0.858 122.077 121.223 -0.006 0.000 2.584 49 L HA 0.385 4.725 4.340 0.000 0.000 0.272 49 L C 1.447 178.340 176.870 0.037 0.000 1.195 49 L CA 2.137 56.972 54.840 -0.008 0.000 0.920 49 L CB 0.345 42.405 42.059 0.002 0.000 1.173 49 L HN 1.599 nan 8.230 nan 0.000 0.489 50 G N 2.224 111.063 108.800 0.065 0.000 2.175 50 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 50 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 50 G C -0.035 175.009 174.900 0.240 0.000 0.982 50 G CA 0.030 45.236 45.100 0.177 0.000 0.641 50 G HN 0.625 nan 8.290 nan 0.000 0.527 51 D N 0.422 120.895 120.400 0.123 0.000 2.225 51 D HA 0.427 5.067 4.640 0.000 0.000 0.249 51 D C 0.283 176.624 176.300 0.068 0.000 1.052 51 D CA -0.107 53.962 54.000 0.117 0.000 0.909 51 D CB 1.435 42.263 40.800 0.045 0.000 1.186 51 D HN 0.276 nan 8.370 nan 0.000 0.431 52 K N 2.541 123.003 120.400 0.103 0.000 2.262 52 K HA 0.383 4.703 4.320 0.000 0.000 0.282 52 K C -0.270 176.341 176.600 0.019 0.000 1.066 52 K CA -0.432 55.842 56.287 -0.021 0.000 0.901 52 K CB 0.287 32.768 32.500 -0.031 0.000 1.089 52 K HN 0.463 nan 8.250 nan 0.000 0.476 53 I N -0.011 120.540 120.570 -0.033 0.000 2.797 53 I HA 0.478 4.648 4.170 0.000 0.000 0.307 53 I C -0.552 175.558 176.117 -0.012 0.000 1.033 53 I CA -0.850 60.447 61.300 -0.005 0.000 1.071 53 I CB 2.276 40.258 38.000 -0.030 0.000 1.255 53 I HN 0.265 nan 8.210 nan 0.000 0.445 54 T N 4.046 118.606 114.554 0.010 0.000 2.837 54 T HA 0.610 4.960 4.350 0.000 0.000 0.285 54 T C -0.090 174.603 174.700 -0.012 0.000 0.984 54 T CA -0.485 61.617 62.100 0.005 0.000 1.049 54 T CB 1.496 70.379 68.868 0.026 0.000 0.947 54 T HN 0.621 nan 8.240 nan 0.000 0.472 55 V N 0.150 120.051 119.914 -0.021 0.000 3.102 55 V HA 0.964 5.084 4.120 0.000 0.000 0.312 55 V C -0.356 175.726 176.094 -0.021 0.000 1.135 55 V CA -1.252 61.033 62.300 -0.025 0.000 1.022 55 V CB 2.026 33.827 31.823 -0.036 0.000 1.056 55 V HN 0.915 nan 8.190 nan 0.000 0.436 56 S N 0.493 116.181 115.700 -0.020 0.000 2.500 56 S HA 0.758 5.228 4.470 0.000 0.000 0.301 56 S C -0.625 173.963 174.600 -0.020 0.000 1.092 56 S CA -0.741 57.449 58.200 -0.018 0.000 1.030 56 S CB 1.540 64.731 63.200 -0.015 0.000 1.031 56 S HN 1.134 nan 8.310 nan 0.000 0.483 57 V N 4.288 124.191 119.914 -0.019 0.000 2.405 57 V HA 0.175 4.295 4.120 0.000 0.000 0.264 57 V C 1.190 177.275 176.094 -0.016 0.000 1.048 57 V CA -0.053 62.236 62.300 -0.019 0.000 0.966 57 V CB -0.170 31.642 31.823 -0.019 0.000 1.015 57 V HN 1.127 nan 8.190 nan 0.000 0.477 58 T N 3.859 118.403 114.554 -0.016 0.000 2.706 58 T HA 0.045 4.395 4.350 0.000 0.000 0.255 58 T C 0.721 175.414 174.700 -0.012 0.000 1.048 58 T CA 0.881 62.973 62.100 -0.014 0.000 1.153 58 T CB 0.088 68.948 68.868 -0.014 0.000 0.865 58 T HN 0.523 nan 8.240 nan 0.000 0.414 59 K N 0.563 120.955 120.400 -0.013 0.000 2.203 59 K HA 0.617 4.937 4.320 0.000 0.000 0.251 59 K C 0.007 176.599 176.600 -0.012 0.000 0.944 59 K CA -0.537 55.743 56.287 -0.011 0.000 0.829 59 K CB 2.101 34.595 32.500 -0.010 0.000 1.125 59 K HN 0.452 nan 8.250 nan 0.000 0.430 60 G N 0.128 108.921 108.800 -0.011 0.000 2.350 60 G HA2 -0.030 3.930 3.960 0.000 0.000 0.276 60 G HA3 -0.030 3.930 3.960 0.000 0.000 0.276 60 G C -0.989 173.905 174.900 -0.010 0.000 1.313 60 G CA -0.798 44.296 45.100 -0.011 0.000 0.903 60 G HN 0.574 nan 8.290 nan 0.000 0.490 61 T N -0.200 114.348 114.554 -0.010 0.000 2.919 61 T HA 0.503 4.853 4.350 0.000 0.000 0.302 61 T C -1.336 173.359 174.700 -0.009 0.000 1.031 61 T CA -0.504 61.590 62.100 -0.009 0.000 1.127 61 T CB 1.677 70.540 68.868 -0.009 0.000 0.952 61 T HN 0.206 nan 8.240 nan 0.000 0.540 62 P HA -0.154 nan 4.420 nan 0.000 0.217 62 P C 1.543 178.839 177.300 -0.007 0.000 1.151 62 P CA 1.064 64.159 63.100 -0.007 0.000 0.849 62 P CB 0.118 31.815 31.700 -0.006 0.000 0.787 63 E N -1.703 118.492 120.200 -0.008 0.000 2.152 63 E HA -0.051 4.299 4.350 0.000 0.000 0.192 63 E C 1.816 178.410 176.600 -0.009 0.000 0.983 63 E CA 1.012 57.407 56.400 -0.008 0.000 0.818 63 E CB -0.435 29.260 29.700 -0.008 0.000 0.758 63 E HN 0.282 nan 8.360 nan 0.000 0.467 64 M N 0.169 119.763 119.600 -0.011 0.000 2.394 64 M HA 0.045 4.525 4.480 0.000 0.000 0.266 64 M C 1.001 177.293 176.300 -0.013 0.000 1.098 64 M CA 0.415 55.708 55.300 -0.013 0.000 1.149 64 M CB -0.378 32.213 32.600 -0.014 0.000 1.369 64 M HN -0.126 nan 8.290 nan 0.000 0.450 65 R N 0.754 121.248 120.500 -0.011 0.000 2.698 65 R HA -0.003 4.337 4.340 0.000 0.000 0.266 65 R C 0.562 176.856 176.300 -0.010 0.000 1.026 65 R CA 0.363 56.456 56.100 -0.011 0.000 1.102 65 R CB 0.353 30.647 30.300 -0.010 0.000 0.978 65 R HN 0.282 nan 8.270 nan 0.000 0.436 66 R N -0.125 120.369 120.500 -0.011 0.000 3.977 66 R HA -0.238 4.102 4.340 0.000 0.000 0.428 66 R C -0.436 175.858 176.300 -0.010 0.000 1.079 66 R CA 1.203 57.297 56.100 -0.010 0.000 1.269 66 R CB -1.011 29.285 30.300 -0.008 0.000 1.856 66 R HN 0.698 nan 8.270 nan 0.000 0.551 67 Q N 0.921 120.714 119.800 -0.011 0.000 2.327 67 Q HA 0.303 4.643 4.340 0.000 0.000 0.254 67 Q C -0.224 175.769 176.000 -0.012 0.000 0.952 67 Q CA -0.032 55.764 55.803 -0.011 0.000 0.884 67 Q CB 1.637 30.367 28.738 -0.013 0.000 1.224 67 Q HN -0.063 nan 8.270 nan 0.000 0.422 68 V N 5.605 125.513 119.914 -0.010 0.000 2.304 68 V HA 0.302 4.422 4.120 0.000 0.000 0.269 68 V C -0.114 175.973 176.094 -0.011 0.000 1.036 68 V CA -0.126 62.169 62.300 -0.009 0.000 0.840 68 V CB -0.018 31.802 31.823 -0.004 0.000 1.036 68 V HN 0.550 nan 8.190 nan 0.000 0.466 69 L N 3.263 124.476 121.223 -0.017 0.000 2.279 69 L HA 0.666 5.006 4.340 0.000 0.000 0.262 69 L C 0.094 176.946 176.870 -0.029 0.000 1.019 69 L CA -0.849 53.977 54.840 -0.023 0.000 0.823 69 L CB 2.105 44.145 42.059 -0.030 0.000 1.358 69 L HN 0.397 nan 8.230 nan 0.000 0.432 70 E N 0.185 120.362 120.200 -0.039 0.000 2.283 70 E HA 0.721 5.071 4.350 0.000 0.000 0.271 70 E C -0.879 175.667 176.600 -0.090 0.000 1.031 70 E CA -0.476 55.890 56.400 -0.056 0.000 0.868 70 E CB 2.012 31.675 29.700 -0.062 0.000 1.094 70 E HN 0.633 nan 8.360 nan 0.000 0.401 71 A N 1.651 124.402 122.820 -0.115 0.000 2.583 71 A HA 0.647 4.967 4.320 0.000 0.000 0.289 71 A C -1.498 175.950 177.584 -0.226 0.000 1.151 71 A CA -0.586 51.358 52.037 -0.155 0.000 0.695 71 A CB 1.621 20.551 19.000 -0.116 0.000 1.290 71 A HN 0.337 nan 8.150 nan 0.000 0.419 72 V N 0.770 120.514 119.914 -0.284 0.000 2.531 72 V HA 0.401 4.521 4.120 0.000 0.000 0.301 72 V C -0.447 175.508 176.094 -0.231 0.000 1.034 72 V CA -0.577 61.492 62.300 -0.385 0.000 0.865 72 V CB 1.778 33.166 31.823 -0.725 0.000 0.995 72 V HN 0.706 nan 8.190 nan 0.000 0.424 73 V N 6.286 126.106 119.914 -0.157 0.000 2.415 73 V HA 0.119 4.239 4.120 0.000 0.000 0.267 73 V C 0.911 176.931 176.094 -0.123 0.000 1.042 73 V CA 0.322 62.551 62.300 -0.118 0.000 1.000 73 V CB 1.002 32.777 31.823 -0.080 0.000 1.015 73 V HN 0.730 nan 8.190 nan 0.000 0.478 74 V N 5.264 125.079 119.914 -0.165 0.000 2.581 74 V HA 0.188 4.308 4.120 0.000 0.000 0.240 74 V C 1.032 176.892 176.094 -0.389 0.000 1.054 74 V CA 1.098 63.276 62.300 -0.203 0.000 1.076 74 V CB 0.070 31.791 31.823 -0.170 0.000 0.748 74 V HN 0.782 nan 8.190 nan 0.000 0.474 75 R N 0.515 120.754 120.500 -0.435 0.000 2.750 75 R HA 0.664 5.004 4.340 0.000 0.000 0.281 75 R C -1.100 174.985 176.300 -0.359 0.000 0.972 75 R CA -0.515 55.137 56.100 -0.747 0.000 0.912 75 R CB 2.060 31.988 30.300 -0.619 0.000 1.187 75 R HN 0.482 nan 8.270 nan 0.000 0.464 76 Q N 0.856 120.517 119.800 -0.233 0.000 2.377 76 Q HA 0.399 4.739 4.340 0.000 0.000 0.279 76 Q C -0.321 175.774 176.000 0.158 0.000 1.049 76 Q CA -0.989 54.813 55.803 -0.001 0.000 0.825 76 Q CB 2.208 30.946 28.738 0.000 0.000 1.401 76 Q HN 0.439 nan 8.270 nan 0.000 0.404 77 R N 0.507 121.071 120.500 0.106 0.000 2.090 77 R HA 0.008 4.348 4.340 0.000 0.000 0.228 77 R C 0.207 176.563 176.300 0.094 0.000 1.110 77 R CA 0.911 57.078 56.100 0.111 0.000 0.973 77 R CB 0.043 30.382 30.300 0.065 0.000 0.869 77 R HN 0.462 nan 8.270 nan 0.000 0.440 78 K N 1.817 122.261 120.400 0.073 0.000 2.350 78 K HA 0.090 4.410 4.320 0.000 0.000 0.279 78 K C -2.473 174.172 176.600 0.075 0.000 1.027 78 K CA -1.867 54.454 56.287 0.057 0.000 0.969 78 K CB 0.714 33.237 32.500 0.039 0.000 0.954 78 K HN -0.224 nan 8.250 nan 0.000 0.474 79 P HA 0.071 nan 4.420 nan 0.000 0.269 79 P C -0.742 176.593 177.300 0.058 0.000 1.209 79 P CA -0.021 63.109 63.100 0.050 0.000 0.776 79 P CB 0.376 32.089 31.700 0.023 0.000 0.876 80 I N -1.219 119.391 120.570 0.067 0.000 2.797 80 I HA 0.680 4.850 4.170 0.000 0.000 0.307 80 I C -0.367 175.776 176.117 0.043 0.000 1.033 80 I CA -1.388 59.951 61.300 0.065 0.000 1.071 80 I CB 2.621 40.679 38.000 0.097 0.000 1.255 80 I HN 0.095 nan 8.210 nan 0.000 0.445 81 R N 3.603 124.125 120.500 0.036 0.000 2.343 81 R HA 0.514 4.854 4.340 0.000 0.000 0.320 81 R C -0.780 175.534 176.300 0.025 0.000 0.956 81 R CA -0.679 55.436 56.100 0.024 0.000 0.836 81 R CB 1.232 31.543 30.300 0.019 0.000 1.151 81 R HN 0.763 nan 8.270 nan 0.000 0.450 82 R N 4.070 124.582 120.500 0.019 0.000 2.528 82 R HA 0.186 4.526 4.340 0.000 0.000 0.271 82 R C -1.749 174.558 176.300 0.012 0.000 1.056 82 R CA -1.834 54.277 56.100 0.018 0.000 1.117 82 R CB 0.874 31.183 30.300 0.014 0.000 1.085 82 R HN 0.475 nan 8.270 nan 0.000 0.530 83 P HA -0.190 nan 4.420 nan 0.000 0.218 83 P C 0.207 177.511 177.300 0.006 0.000 1.146 83 P CA 1.350 64.455 63.100 0.008 0.000 0.813 83 P CB 0.085 31.790 31.700 0.008 0.000 0.778 84 D N -2.186 118.216 120.400 0.005 0.000 2.325 84 D HA 0.052 4.692 4.640 0.000 0.000 0.234 84 D C 1.315 177.615 176.300 0.001 0.000 1.122 84 D CA 0.539 54.540 54.000 0.002 0.000 0.850 84 D CB -0.558 40.242 40.800 0.001 0.000 0.921 84 D HN 0.194 nan 8.370 nan 0.000 0.513 85 G N 0.713 109.515 108.800 0.003 0.000 2.284 85 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 85 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 85 G C 0.601 175.501 174.900 0.000 0.000 0.997 85 G CA 0.583 45.685 45.100 0.002 0.000 0.621 85 G HN 0.459 nan 8.290 nan 0.000 0.534 86 T N 3.134 117.686 114.554 -0.003 0.000 2.930 86 T HA 0.481 4.831 4.350 0.000 0.000 0.306 86 T C 0.671 175.367 174.700 -0.008 0.000 1.045 86 T CA -0.025 62.070 62.100 -0.008 0.000 1.134 86 T CB 0.913 69.773 68.868 -0.013 0.000 0.961 86 T HN 0.321 nan 8.240 nan 0.000 0.545 87 R N 1.730 122.222 120.500 -0.014 0.000 2.486 87 R HA 0.605 4.945 4.340 0.000 0.000 0.286 87 R C -0.905 175.374 176.300 -0.036 0.000 0.999 87 R CA -0.671 55.421 56.100 -0.013 0.000 0.993 87 R CB 1.232 31.526 30.300 -0.010 0.000 1.084 87 R HN 0.382 nan 8.270 nan 0.000 0.487 88 V N 3.429 123.321 119.914 -0.036 0.000 2.483 88 V HA 0.386 4.506 4.120 0.000 0.000 0.297 88 V C -0.241 175.786 176.094 -0.112 0.000 1.027 88 V CA -0.860 61.375 62.300 -0.109 0.000 0.855 88 V CB 1.781 33.544 31.823 -0.100 0.000 0.995 88 V HN 0.721 nan 8.190 nan 0.000 0.424 89 K N 3.479 123.753 120.400 -0.208 0.000 2.385 89 K HA 0.826 5.146 4.320 0.000 0.000 0.248 89 K C -1.524 174.885 176.600 -0.318 0.000 0.955 89 K CA -0.718 55.501 56.287 -0.114 0.000 0.816 89 K CB 2.362 34.850 32.500 -0.021 0.000 1.250 89 K HN 0.267 nan 8.250 nan 0.000 0.434 90 F N 0.497 120.449 119.950 0.002 0.000 2.509 90 F HA 0.257 4.784 4.527 0.000 0.000 0.334 90 F C 1.793 177.593 175.800 0.000 0.000 1.060 90 F CA -0.849 57.151 58.000 0.001 0.000 0.997 90 F CB 1.278 40.279 39.000 0.001 0.000 1.271 90 F HN 0.758 nan 8.300 nan 0.000 0.488 91 E N 0.362 120.681 120.200 0.198 0.000 2.152 91 E HA -0.108 4.242 4.350 0.000 0.000 0.192 91 E C -0.379 176.279 176.600 0.097 0.000 0.983 91 E CA 1.074 57.538 56.400 0.106 0.000 0.818 91 E CB -0.029 29.720 29.700 0.081 0.000 0.758 91 E HN 0.763 nan 8.360 nan 0.000 0.467 92 D N -1.080 119.391 120.400 0.118 0.000 2.652 92 D HA 0.163 4.803 4.640 0.000 0.000 0.285 92 D C -0.678 175.645 176.300 0.039 0.000 1.173 92 D CA -0.759 53.277 54.000 0.061 0.000 0.981 92 D CB 0.070 40.890 40.800 0.034 0.000 1.440 92 D HN -0.197 nan 8.370 nan 0.000 0.485 93 N N -0.527 118.174 118.700 0.001 0.000 2.444 93 N HA 0.624 5.364 4.740 0.000 0.000 0.262 93 N C -0.968 174.507 175.510 -0.058 0.000 0.974 93 N CA -0.419 52.611 53.050 -0.034 0.000 0.933 93 N CB 1.785 40.260 38.487 -0.021 0.000 1.137 93 N HN 0.615 nan 8.380 nan 0.000 0.498 94 A N 1.022 123.781 122.820 -0.102 0.000 2.498 94 A HA 0.924 5.244 4.320 0.000 0.000 0.298 94 A C -1.273 176.240 177.584 -0.119 0.000 1.075 94 A CA -0.670 51.307 52.037 -0.100 0.000 0.714 94 A CB 1.787 20.729 19.000 -0.096 0.000 1.299 94 A HN 0.646 nan 8.150 nan 0.000 0.407 95 A N 0.199 122.959 122.820 -0.100 0.000 2.539 95 A HA 0.744 5.064 4.320 0.000 0.000 0.296 95 A C -1.394 176.127 177.584 -0.105 0.000 1.073 95 A CA -0.478 51.492 52.037 -0.112 0.000 0.700 95 A CB 1.504 20.441 19.000 -0.104 0.000 1.296 95 A HN 1.396 nan 8.150 nan 0.000 0.405 96 V N 2.567 122.405 119.914 -0.126 0.000 2.417 96 V HA 0.330 4.450 4.120 0.000 0.000 0.291 96 V C -0.055 175.962 176.094 -0.129 0.000 1.024 96 V CA -0.313 61.918 62.300 -0.115 0.000 0.861 96 V CB 1.391 33.143 31.823 -0.117 0.000 0.985 96 V HN 0.733 nan 8.190 nan 0.000 0.436 97 I N 5.005 125.517 120.570 -0.098 0.000 2.618 97 I HA 0.207 4.377 4.170 0.000 0.000 0.284 97 I C 0.013 176.069 176.117 -0.102 0.000 1.146 97 I CA 0.441 61.685 61.300 -0.093 0.000 1.425 97 I CB 0.865 38.825 38.000 -0.065 0.000 1.383 97 I HN 0.278 nan 8.210 nan 0.000 0.562 98 V N 5.378 125.222 119.914 -0.116 0.000 3.001 98 V HA 0.316 4.436 4.120 0.000 0.000 0.314 98 V C -0.423 175.623 176.094 -0.080 0.000 1.099 98 V CA -0.549 61.681 62.300 -0.116 0.000 0.989 98 V CB 2.390 34.096 31.823 -0.195 0.000 1.040 98 V HN 0.929 nan 8.190 nan 0.000 0.434 99 D N 0.836 121.201 120.400 -0.058 0.000 2.530 99 D HA 0.168 4.808 4.640 0.000 0.000 0.282 99 D C 0.922 177.202 176.300 -0.033 0.000 1.204 99 D CA -0.254 53.723 54.000 -0.038 0.000 1.093 99 D CB 0.411 41.196 40.800 -0.025 0.000 1.154 99 D HN 0.534 nan 8.370 nan 0.000 0.593 100 E N -1.232 118.957 120.200 -0.018 0.000 2.204 100 E HA -0.126 4.224 4.350 0.000 0.000 0.195 100 E C 0.576 177.174 176.600 -0.004 0.000 0.990 100 E CA 0.666 57.061 56.400 -0.009 0.000 0.821 100 E CB 0.021 29.721 29.700 -0.000 0.000 0.750 100 E HN 0.309 nan 8.360 nan 0.000 0.477 101 N N 0.569 119.269 118.700 -0.001 0.000 2.235 101 N HA 0.007 4.747 4.740 0.000 0.000 0.209 101 N C -0.676 174.847 175.510 0.022 0.000 1.122 101 N CA 0.227 53.283 53.050 0.011 0.000 0.845 101 N CB 0.781 39.274 38.487 0.010 0.000 1.004 101 N HN 0.167 nan 8.380 nan 0.000 0.499 102 E N 0.410 120.616 120.200 0.011 0.000 3.070 102 E HA -0.135 4.215 4.350 0.000 0.000 0.285 102 E C -1.179 175.430 176.600 0.015 0.000 0.972 102 E CA 0.570 56.984 56.400 0.024 0.000 0.915 102 E CB -0.771 29.017 29.700 0.146 0.000 1.466 102 E HN 0.347 nan 8.360 nan 0.000 0.432 103 D N 1.218 121.616 120.400 -0.005 0.000 2.198 103 D HA 0.188 4.828 4.640 0.000 0.000 0.245 103 D C -2.169 174.113 176.300 -0.030 0.000 1.079 103 D CA -1.594 52.402 54.000 -0.006 0.000 0.854 103 D CB 1.060 41.859 40.800 -0.002 0.000 1.148 103 D HN -0.073 nan 8.370 nan 0.000 0.456 104 P HA -0.005 nan 4.420 nan 0.000 0.264 104 P C 0.713 177.991 177.300 -0.036 0.000 1.193 104 P CA -0.091 62.980 63.100 -0.047 0.000 0.763 104 P CB 1.313 32.990 31.700 -0.040 0.000 0.810 105 R N 2.511 122.986 120.500 -0.042 0.000 2.115 105 R HA -0.037 4.303 4.340 0.000 0.000 0.230 105 R C 1.335 177.620 176.300 -0.026 0.000 1.111 105 R CA 1.479 57.559 56.100 -0.033 0.000 0.976 105 R CB -0.353 29.926 30.300 -0.036 0.000 0.870 105 R HN 0.655 nan 8.270 nan 0.000 0.445 106 G N -1.814 106.969 108.800 -0.028 0.000 2.543 106 G HA2 0.195 4.155 3.960 0.000 0.000 0.267 106 G HA3 0.195 4.155 3.960 0.000 0.000 0.267 106 G C 0.235 175.125 174.900 -0.018 0.000 1.406 106 G CA -0.003 45.084 45.100 -0.022 0.000 1.048 106 G HN 0.187 nan 8.290 nan 0.000 0.548 107 T N -0.684 113.862 114.554 -0.014 0.000 3.058 107 T HA 0.238 4.588 4.350 0.000 0.000 0.247 107 T C 0.453 175.147 174.700 -0.009 0.000 0.987 107 T CA 0.285 62.379 62.100 -0.010 0.000 1.062 107 T CB 0.271 69.134 68.868 -0.008 0.000 1.048 107 T HN 0.445 nan 8.240 nan 0.000 0.468 108 E N 1.216 121.410 120.200 -0.010 0.000 2.171 108 E HA 0.553 4.903 4.350 0.000 0.000 0.271 108 E C -1.228 175.364 176.600 -0.012 0.000 0.916 108 E CA -0.431 55.964 56.400 -0.008 0.000 0.774 108 E CB 1.903 31.600 29.700 -0.006 0.000 1.128 108 E HN 0.220 nan 8.360 nan 0.000 0.403 109 L N 3.226 124.443 121.223 -0.011 0.000 2.282 109 L HA 0.414 4.754 4.340 0.000 0.000 0.288 109 L C -0.049 176.815 176.870 -0.010 0.000 1.033 109 L CA -0.768 54.063 54.840 -0.015 0.000 0.807 109 L CB 0.916 42.965 42.059 -0.017 0.000 1.209 109 L HN 0.325 nan 8.230 nan 0.000 0.423 110 K N 2.272 122.664 120.400 -0.013 0.000 2.205 110 K HA 0.606 4.926 4.320 0.000 0.000 0.279 110 K C 0.483 177.081 176.600 -0.003 0.000 1.027 110 K CA -0.084 56.200 56.287 -0.006 0.000 0.932 110 K CB 1.419 33.914 32.500 -0.008 0.000 1.032 110 K HN 0.811 nan 8.250 nan 0.000 0.466 111 G N 3.072 111.878 108.800 0.010 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 -2.589 172.332 174.900 0.035 0.000 1.439 111 G CA -1.072 44.043 45.100 0.025 0.000 0.879 111 G HN 0.476 nan 8.290 nan 0.000 0.545 112 P HA 0.625 nan 4.420 nan 0.000 0.274 112 P C -0.001 177.348 177.300 0.083 0.000 1.246 112 P CA -0.248 62.916 63.100 0.107 0.000 0.795 112 P CB 0.967 32.777 31.700 0.182 0.000 1.006 113 I N -0.600 120.029 120.570 0.098 0.000 2.934 113 I HA 0.484 4.654 4.170 0.000 0.000 0.306 113 I C 0.008 176.210 176.117 0.141 0.000 1.110 113 I CA -1.431 59.887 61.300 0.031 0.000 1.019 113 I CB 2.253 40.261 38.000 0.013 0.000 1.227 113 I HN 0.331 nan 8.210 nan 0.000 0.434 114 A N 2.760 125.638 122.820 0.097 0.000 2.310 114 A HA 0.396 4.716 4.320 0.000 0.000 0.299 114 A C 1.089 178.747 177.584 0.124 0.000 1.147 114 A CA -0.549 51.622 52.037 0.224 0.000 0.818 114 A CB 0.500 19.636 19.000 0.226 0.000 1.096 114 A HN 0.928 nan 8.150 nan 0.000 0.495 115 R N 0.932 121.501 120.500 0.115 0.000 2.193 115 R HA -0.149 4.191 4.340 0.000 0.000 0.229 115 R C 0.526 176.861 176.300 0.058 0.000 1.110 115 R CA 2.063 58.207 56.100 0.074 0.000 0.988 115 R CB -0.234 30.102 30.300 0.059 0.000 0.871 115 R HN 0.712 nan 8.270 nan 0.000 0.458 116 E N 0.793 121.032 120.200 0.066 0.000 2.216 116 E HA -0.037 4.313 4.350 0.000 0.000 0.192 116 E C 1.887 178.515 176.600 0.047 0.000 0.988 116 E CA 0.991 57.419 56.400 0.046 0.000 0.834 116 E CB 0.199 29.929 29.700 0.051 0.000 0.772 116 E HN 0.147 nan 8.360 nan 0.000 0.479 117 V N 0.849 120.810 119.914 0.080 0.000 2.453 117 V HA -0.156 3.964 4.120 0.000 0.000 0.247 117 V C 2.229 178.416 176.094 0.155 0.000 1.048 117 V CA 1.595 63.983 62.300 0.146 0.000 1.049 117 V CB -0.706 31.188 31.823 0.117 0.000 0.672 117 V HN 0.323 nan 8.190 nan 0.000 0.457 118 A N -0.630 122.246 122.820 0.094 0.000 1.933 118 A HA -0.273 4.047 4.320 0.000 0.000 0.218 118 A C 2.272 179.881 177.584 0.042 0.000 1.175 118 A CA 1.956 54.038 52.037 0.075 0.000 0.628 118 A CB -0.478 18.555 19.000 0.055 0.000 0.814 118 A HN 0.552 nan 8.150 nan 0.000 0.444 119 Q N -0.595 119.213 119.800 0.014 0.000 2.123 119 Q HA -0.147 4.193 4.340 0.000 0.000 0.199 119 Q C 2.335 178.286 176.000 -0.082 0.000 0.966 119 Q CA 1.436 57.226 55.803 -0.022 0.000 0.845 119 Q CB -0.103 28.623 28.738 -0.020 0.000 0.907 119 Q HN 0.714 nan 8.270 nan 0.000 0.439 120 R N -0.951 119.461 120.500 -0.147 0.000 2.062 120 R HA -0.009 4.331 4.340 0.000 0.000 0.226 120 R C -0.037 175.939 176.300 -0.540 0.000 1.125 120 R CA 0.701 56.561 56.100 -0.399 0.000 0.966 120 R CB 0.180 30.140 30.300 -0.567 0.000 0.861 120 R HN 0.050 nan 8.270 nan 0.000 0.433 121 F N -0.061 119.880 119.950 -0.015 0.000 2.307 121 F HA 0.337 4.864 4.527 -0.000 0.000 0.369 121 F C 1.193 176.983 175.800 -0.015 0.000 1.076 121 F CA -0.680 57.308 58.000 -0.020 0.000 1.149 121 F CB 1.645 40.628 39.000 -0.028 0.000 1.410 121 F HN 0.114 nan 8.300 nan 0.000 0.481 122 G N 0.844 109.703 108.800 0.099 0.000 2.418 122 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 122 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 122 G C 1.702 176.640 174.900 0.063 0.000 1.158 122 G CA 1.067 46.203 45.100 0.060 0.000 0.771 122 G HN 0.585 nan 8.290 nan 0.000 0.545 123 S N -0.009 115.734 115.700 0.072 0.000 2.481 123 S HA 0.040 4.510 4.470 0.000 0.000 0.231 123 S C 2.042 176.666 174.600 0.040 0.000 0.996 123 S CA 1.009 59.237 58.200 0.047 0.000 0.942 123 S CB 0.155 63.378 63.200 0.039 0.000 0.768 123 S HN 0.098 nan 8.310 nan 0.000 0.520 124 V N 1.469 121.420 119.914 0.062 0.000 2.725 124 V HA 0.145 4.265 4.120 0.000 0.000 0.247 124 V C 2.950 179.066 176.094 0.038 0.000 1.058 124 V CA 1.109 63.430 62.300 0.035 0.000 1.080 124 V CB -1.050 30.791 31.823 0.031 0.000 0.713 124 V HN 0.613 nan 8.190 nan 0.000 0.465 125 A N 0.950 123.803 122.820 0.056 0.000 1.855 125 A HA -0.116 4.204 4.320 0.000 0.000 0.215 125 A C 1.976 179.578 177.584 0.030 0.000 1.191 125 A CA 1.628 53.692 52.037 0.044 0.000 0.613 125 A CB -0.662 18.366 19.000 0.047 0.000 0.829 125 A HN 0.629 nan 8.150 nan 0.000 0.442 126 S N -1.082 114.634 115.700 0.027 0.000 3.456 126 S HA 0.599 5.069 4.470 0.000 0.000 0.229 126 S C 0.414 175.023 174.600 0.014 0.000 1.416 126 S CA 0.301 58.513 58.200 0.019 0.000 1.197 126 S CB 0.098 63.308 63.200 0.017 0.000 1.201 126 S HN 1.228 nan 8.310 nan 0.000 0.479 127 A N -0.103 122.725 122.820 0.013 0.000 2.590 127 A HA 0.671 4.991 4.320 0.000 0.000 0.153 127 A C 0.664 178.252 177.584 0.006 0.000 1.705 127 A CA 0.176 52.217 52.037 0.007 0.000 1.228 127 A CB -0.458 18.543 19.000 0.002 0.000 1.463 127 A HN 0.935 nan 8.150 nan 0.000 0.425 128 A N 0.712 123.539 122.820 0.012 0.000 2.366 128 A HA 0.543 4.863 4.320 0.000 0.000 0.272 128 A C 1.165 178.759 177.584 0.016 0.000 1.135 128 A CA 0.725 52.770 52.037 0.014 0.000 0.804 128 A CB 0.058 19.071 19.000 0.021 0.000 1.064 128 A HN 0.303 nan 8.150 nan 0.000 0.499 129 T N 2.494 117.057 114.554 0.015 0.000 2.698 129 T HA 0.054 4.404 4.350 0.000 0.000 0.260 129 T C 0.695 175.409 174.700 0.023 0.000 1.044 129 T CA 1.283 63.393 62.100 0.016 0.000 1.149 129 T CB -0.199 68.677 68.868 0.014 0.000 0.864 129 T HN 0.645 nan 8.240 nan 0.000 0.419 130 M N 0.733 120.352 119.600 0.031 0.000 2.383 130 M HA 0.516 4.996 4.480 0.000 0.000 0.325 130 M C -1.291 175.041 176.300 0.054 0.000 1.092 130 M CA -0.334 54.990 55.300 0.040 0.000 0.961 130 M CB 2.713 35.341 32.600 0.047 0.000 1.672 130 M HN 0.028 nan 8.290 nan 0.000 0.438 131 I N 3.382 123.985 120.570 0.055 0.000 2.448 131 I HA 0.434 4.604 4.170 0.000 0.000 0.281 131 I C -0.696 175.463 176.117 0.071 0.000 1.027 131 I CA -0.662 60.678 61.300 0.067 0.000 1.111 131 I CB 1.427 39.457 38.000 0.051 0.000 1.236 131 I HN 0.412 nan 8.210 nan 0.000 0.452 132 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 62.347 62.300 0.079 0.000 1.235 132 V CB 0.000 31.863 31.823 0.067 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556