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 3e39_1_A DATA FIRST_RESID 3 DATA SEQUENCE TENPVLQAIR QRRSIRRYTD EAVSDEAVRL ILEAGIWAPS GLNNQPCRFL DATA SEQUENCE VIRADDPRCD ILAAHTRYGH IVRGAKVIIL VFLDREAXYN EVKDHQAAGA DATA SEQUENCE AVQNXLLAAH ALQLGAVWLG EIINQAATLL PALALDPARL SFEAAIAAGH DATA SEQUENCE PAQNGSSSRR PLAELLLEEP FPQPE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.704 174.700 0.006 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.869 68.868 0.001 0.000 0.612 4 E N 0.915 121.118 120.200 0.005 0.000 2.465 4 E HA 0.354 4.704 4.350 -0.000 0.000 0.209 4 E C 0.435 177.039 176.600 0.007 0.000 0.951 4 E CA -0.079 56.324 56.400 0.005 0.000 0.997 4 E CB 0.188 29.889 29.700 0.001 0.000 1.025 4 E HN 0.310 nan 8.360 nan 0.000 0.500 5 N N 1.078 119.783 118.700 0.008 0.000 2.457 5 N HA 0.169 4.909 4.740 -0.000 0.000 0.250 5 N C -2.119 173.401 175.510 0.017 0.000 0.982 5 N CA -2.083 50.973 53.050 0.010 0.000 0.941 5 N CB 2.201 40.693 38.487 0.007 0.000 1.120 5 N HN -0.094 nan 8.380 nan 0.000 0.505 6 P HA -0.091 nan 4.420 nan 0.000 0.218 6 P C 1.417 178.740 177.300 0.037 0.000 1.149 6 P CA 0.685 63.804 63.100 0.031 0.000 0.817 6 P CB 0.599 32.316 31.700 0.027 0.000 0.785 7 V N 0.358 120.288 119.914 0.026 0.000 2.323 7 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 7 V C 2.748 178.853 176.094 0.018 0.000 1.041 7 V CA 1.474 63.789 62.300 0.025 0.000 1.025 7 V CB -1.268 30.565 31.823 0.018 0.000 0.656 7 V HN -0.001 nan 8.190 nan 0.000 0.451 8 L N -0.449 120.783 121.223 0.015 0.000 2.083 8 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 8 L C 2.687 179.560 176.870 0.006 0.000 1.083 8 L CA 1.690 56.535 54.840 0.009 0.000 0.752 8 L CB -0.737 41.327 42.059 0.008 0.000 0.899 8 L HN 0.382 nan 8.230 nan 0.000 0.433 9 Q N -0.094 119.716 119.800 0.017 0.000 2.084 9 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 9 Q C 2.497 178.503 176.000 0.010 0.000 0.978 9 Q CA 1.667 57.485 55.803 0.024 0.000 0.844 9 Q CB -0.302 28.464 28.738 0.047 0.000 0.898 9 Q HN 0.572 nan 8.270 nan 0.000 0.426 10 A N 0.936 123.769 122.820 0.022 0.000 1.902 10 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 10 A C 2.052 179.526 177.584 -0.183 0.000 1.181 10 A CA 1.270 53.274 52.037 -0.055 0.000 0.623 10 A CB -0.699 18.346 19.000 0.076 0.000 0.818 10 A HN 0.320 nan 8.150 nan 0.000 0.443 11 I N -1.055 119.470 120.570 -0.075 0.000 2.208 11 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 11 I C 2.681 178.754 176.117 -0.074 0.000 1.097 11 I CA 1.836 63.099 61.300 -0.061 0.000 1.363 11 I CB -0.181 37.809 38.000 -0.017 0.000 1.051 11 I HN 0.300 nan 8.210 nan 0.000 0.413 12 R N 0.583 121.047 120.500 -0.061 0.000 2.119 12 R HA -0.067 4.273 4.340 -0.000 0.000 0.222 12 R C 2.032 178.293 176.300 -0.065 0.000 1.088 12 R CA 1.311 57.384 56.100 -0.045 0.000 0.984 12 R CB -0.135 30.154 30.300 -0.019 0.000 0.884 12 R HN 0.250 nan 8.270 nan 0.000 0.447 13 Q N 0.292 120.027 119.800 -0.108 0.000 2.402 13 Q HA 0.070 4.409 4.340 -0.000 0.000 0.206 13 Q C 0.058 175.929 176.000 -0.215 0.000 0.919 13 Q CA 0.078 55.826 55.803 -0.093 0.000 0.923 13 Q CB 0.008 28.759 28.738 0.021 0.000 1.048 13 Q HN 0.216 nan 8.270 nan 0.000 0.515 14 R N 1.959 122.188 120.500 -0.453 0.000 2.502 14 R HA -0.005 4.335 4.340 -0.000 0.000 0.292 14 R C -0.522 175.725 176.300 -0.089 0.000 0.998 14 R CA 0.554 56.421 56.100 -0.387 0.000 1.056 14 R CB 0.406 30.539 30.300 -0.279 0.000 0.939 14 R HN -0.098 nan 8.270 nan 0.000 0.411 15 R N 2.192 122.703 120.500 0.018 0.000 2.854 15 R HA 0.233 4.573 4.340 -0.000 0.000 0.271 15 R C -0.678 175.663 176.300 0.067 0.000 0.994 15 R CA -0.932 55.192 56.100 0.039 0.000 0.945 15 R CB 2.200 32.530 30.300 0.049 0.000 1.194 15 R HN 0.585 nan 8.270 nan 0.000 0.476 16 S N 2.042 117.774 115.700 0.054 0.000 2.465 16 S HA 0.286 4.756 4.470 -0.000 0.000 0.280 16 S C 0.427 175.063 174.600 0.059 0.000 1.232 16 S CA -0.166 58.075 58.200 0.068 0.000 1.066 16 S CB -0.125 63.101 63.200 0.042 0.000 0.929 16 S HN 0.273 nan 8.310 nan 0.000 0.494 17 I N 4.076 124.697 120.570 0.086 0.000 2.378 17 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 17 I C 0.948 177.059 176.117 -0.010 0.000 0.992 17 I CA -0.418 60.903 61.300 0.035 0.000 1.154 17 I CB 1.520 39.568 38.000 0.080 0.000 1.315 17 I HN 0.580 nan 8.210 nan 0.000 0.448 18 R N 4.741 125.132 120.500 -0.182 0.000 2.476 18 R HA 0.333 4.672 4.340 -0.000 0.000 0.276 18 R C -0.098 175.833 176.300 -0.616 0.000 0.941 18 R CA -0.207 55.759 56.100 -0.223 0.000 1.088 18 R CB 0.671 30.961 30.300 -0.016 0.000 1.216 18 R HN 0.507 nan 8.270 nan 0.000 0.533 19 R N 0.359 120.314 120.500 -0.908 0.000 2.575 19 R HA 0.411 4.751 4.340 -0.000 0.000 0.293 19 R C -1.554 174.229 176.300 -0.861 0.000 0.983 19 R CA -0.640 55.023 56.100 -0.729 0.000 0.887 19 R CB 1.787 31.941 30.300 -0.243 0.000 1.184 19 R HN -0.102 nan 8.270 nan 0.000 0.445 20 Y N -0.667 119.649 120.300 0.028 0.000 2.605 20 Y HA 0.383 4.932 4.550 -0.000 0.000 0.343 20 Y C 0.871 176.798 175.900 0.046 0.000 1.036 20 Y CA -1.062 57.062 58.100 0.040 0.000 1.065 20 Y CB 1.651 40.130 38.460 0.030 0.000 1.288 20 Y HN 0.606 nan 8.280 nan 0.000 0.481 21 T N -3.142 111.546 114.554 0.223 0.000 2.770 21 T HA 0.181 4.531 4.350 -0.000 0.000 0.281 21 T C 0.190 174.969 174.700 0.132 0.000 0.981 21 T CA -0.491 61.691 62.100 0.137 0.000 0.955 21 T CB 0.590 69.520 68.868 0.104 0.000 1.060 21 T HN 0.561 nan 8.240 nan 0.000 0.531 22 D N -0.172 120.275 120.400 0.079 0.000 2.328 22 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 22 D C 0.503 176.831 176.300 0.047 0.000 1.066 22 D CA 0.168 54.205 54.000 0.062 0.000 0.861 22 D CB -0.081 40.743 40.800 0.040 0.000 0.912 22 D HN 0.703 nan 8.370 nan 0.000 0.521 23 E N 0.728 120.953 120.200 0.042 0.000 2.360 23 E HA 0.316 4.665 4.350 -0.000 0.000 0.269 23 E C -0.203 176.452 176.600 0.092 0.000 1.022 23 E CA -0.506 55.877 56.400 -0.028 0.000 0.887 23 E CB 0.873 30.409 29.700 -0.273 0.000 0.990 23 E HN 0.029 nan 8.360 nan 0.000 0.426 24 A N 3.447 126.296 122.820 0.049 0.000 2.445 24 A HA 0.219 4.539 4.320 -0.000 0.000 0.242 24 A C -0.427 177.277 177.584 0.199 0.000 1.075 24 A CA -0.433 51.657 52.037 0.089 0.000 0.777 24 A CB 0.688 19.714 19.000 0.043 0.000 1.013 24 A HN 0.447 nan 8.150 nan 0.000 0.493 25 V N 3.091 123.080 119.914 0.124 0.000 2.347 25 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 25 V C 0.776 176.897 176.094 0.045 0.000 1.021 25 V CA -0.056 62.291 62.300 0.079 0.000 0.847 25 V CB 0.904 32.699 31.823 -0.047 0.000 0.990 25 V HN 1.104 nan 8.190 nan 0.000 0.444 26 S N 2.609 118.342 115.700 0.056 0.000 2.584 26 S HA 0.075 4.544 4.470 -0.000 0.000 0.270 26 S C 0.825 175.428 174.600 0.005 0.000 1.346 26 S CA -0.368 57.849 58.200 0.029 0.000 1.018 26 S CB 0.787 64.006 63.200 0.032 0.000 0.899 26 S HN 0.673 nan 8.310 nan 0.000 0.542 27 D N 0.942 121.343 120.400 0.003 0.000 2.149 27 D HA -0.107 4.532 4.640 -0.000 0.000 0.198 27 D C 1.787 178.082 176.300 -0.009 0.000 0.990 27 D CA 1.641 55.639 54.000 -0.004 0.000 0.839 27 D CB -0.316 40.483 40.800 -0.002 0.000 0.948 27 D HN 0.826 nan 8.370 nan 0.000 0.460 28 E N 0.727 120.924 120.200 -0.005 0.000 2.077 28 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 28 E C 1.881 178.472 176.600 -0.015 0.000 0.989 28 E CA 1.399 57.794 56.400 -0.008 0.000 0.800 28 E CB -0.367 29.331 29.700 -0.003 0.000 0.746 28 E HN 0.152 nan 8.360 nan 0.000 0.452 29 A N 0.114 122.925 122.820 -0.015 0.000 1.883 29 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 29 A C 2.526 180.084 177.584 -0.043 0.000 1.186 29 A CA 1.848 53.867 52.037 -0.030 0.000 0.624 29 A CB -0.916 18.061 19.000 -0.039 0.000 0.822 29 A HN 0.200 nan 8.150 nan 0.000 0.444 30 V N -0.022 119.867 119.914 -0.041 0.000 2.343 30 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 30 V C 2.648 178.709 176.094 -0.056 0.000 1.051 30 V CA 2.303 64.573 62.300 -0.050 0.000 1.036 30 V CB -0.836 30.963 31.823 -0.039 0.000 0.654 30 V HN 0.639 nan 8.190 nan 0.000 0.451 31 R N -0.212 120.263 120.500 -0.041 0.000 2.083 31 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 31 R C 2.319 178.592 176.300 -0.045 0.000 1.137 31 R CA 1.685 57.761 56.100 -0.041 0.000 0.951 31 R CB -0.312 29.974 30.300 -0.023 0.000 0.851 31 R HN 0.449 nan 8.270 nan 0.000 0.434 32 L N 0.351 121.552 121.223 -0.037 0.000 2.083 32 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 32 L C 2.423 179.267 176.870 -0.043 0.000 1.083 32 L CA 1.181 56.002 54.840 -0.033 0.000 0.752 32 L CB -0.327 41.715 42.059 -0.028 0.000 0.899 32 L HN 0.270 nan 8.230 nan 0.000 0.433 33 I N -0.435 120.100 120.570 -0.059 0.000 2.202 33 I HA -0.308 3.861 4.170 -0.000 0.000 0.242 33 I C 2.407 178.450 176.117 -0.123 0.000 1.091 33 I CA 1.331 62.587 61.300 -0.074 0.000 1.368 33 I CB -0.204 37.750 38.000 -0.076 0.000 1.058 33 I HN 0.192 nan 8.210 nan 0.000 0.410 34 L N 0.104 121.228 121.223 -0.165 0.000 2.046 34 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 34 L C 2.646 179.369 176.870 -0.245 0.000 1.077 34 L CA 1.150 55.804 54.840 -0.310 0.000 0.747 34 L CB -0.618 41.268 42.059 -0.289 0.000 0.896 34 L HN 0.244 nan 8.230 nan 0.000 0.432 35 E N 0.229 120.375 120.200 -0.089 0.000 2.118 35 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 35 E C 2.279 178.957 176.600 0.129 0.000 0.992 35 E CA 1.379 57.811 56.400 0.052 0.000 0.804 35 E CB -0.158 29.583 29.700 0.069 0.000 0.741 35 E HN 0.488 nan 8.360 nan 0.000 0.458 36 A N 1.060 123.903 122.820 0.038 0.000 1.902 36 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 36 A C 2.503 180.121 177.584 0.057 0.000 1.181 36 A CA 1.974 54.047 52.037 0.060 0.000 0.623 36 A CB -1.098 17.909 19.000 0.012 0.000 0.818 36 A HN 0.343 nan 8.150 nan 0.000 0.443 37 G N 0.856 109.623 108.800 -0.055 0.000 2.446 37 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 37 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 37 G C 1.533 176.437 174.900 0.008 0.000 1.168 37 G CA 1.322 46.379 45.100 -0.070 0.000 0.771 37 G HN 0.915 nan 8.290 nan 0.000 0.551 38 I N -3.790 116.734 120.570 -0.077 0.000 2.676 38 I HA 0.088 4.258 4.170 -0.000 0.000 0.259 38 I C 2.091 178.082 176.117 -0.209 0.000 1.194 38 I CA 0.586 61.839 61.300 -0.079 0.000 1.473 38 I CB -0.229 37.682 38.000 -0.147 0.000 1.096 38 I HN 0.164 nan 8.210 nan 0.000 0.443 39 W N 2.281 123.581 121.300 0.000 0.000 3.256 39 W HA 0.476 5.136 4.660 -0.001 0.000 0.269 39 W C 1.600 178.129 176.519 0.017 0.000 1.310 39 W CA 0.081 57.430 57.345 0.006 0.000 1.673 39 W CB -0.034 29.421 29.460 -0.008 0.000 1.115 39 W HN 0.069 nan 8.180 nan 0.000 0.686 40 A N 2.551 125.457 122.820 0.143 0.000 2.466 40 A HA 0.215 4.535 4.320 -0.000 0.000 0.238 40 A C -1.667 175.959 177.584 0.070 0.000 1.074 40 A CA -0.891 51.210 52.037 0.107 0.000 0.774 40 A CB -0.477 18.573 19.000 0.084 0.000 1.015 40 A HN -0.063 nan 8.150 nan 0.000 0.498 41 P HA 0.357 nan 4.420 nan 0.000 0.274 41 P C -0.545 176.775 177.300 0.034 0.000 1.246 41 P CA -0.118 63.011 63.100 0.048 0.000 0.795 41 P CB 1.196 32.932 31.700 0.061 0.000 1.006 42 S N -1.111 114.597 115.700 0.013 0.000 2.556 42 S HA 0.623 5.093 4.470 -0.000 0.000 0.271 42 S C -0.014 174.582 174.600 -0.008 0.000 1.135 42 S CA -0.788 57.425 58.200 0.022 0.000 0.858 42 S CB 1.000 64.200 63.200 0.000 0.000 1.114 42 S HN 0.594 nan 8.310 nan 0.000 0.468 43 G N 1.164 109.983 108.800 0.032 0.000 2.305 43 G HA2 0.436 4.396 3.960 -0.000 0.000 0.243 43 G HA3 0.436 4.396 3.960 -0.000 0.000 0.243 43 G C 0.627 175.288 174.900 -0.399 0.000 1.288 43 G CA -0.182 44.828 45.100 -0.150 0.000 0.901 43 G HN 1.628 nan 8.290 nan 0.000 0.516 44 L N 0.339 121.359 121.223 -0.338 0.000 4.813 44 L HA -0.294 4.046 4.340 -0.000 0.000 0.434 44 L C 1.234 177.997 176.870 -0.179 0.000 1.106 44 L CA 0.584 55.253 54.840 -0.285 0.000 0.991 44 L CB -1.841 39.965 42.059 -0.422 0.000 2.005 44 L HN 0.837 nan 8.230 nan 0.000 0.817 45 N N 0.537 119.154 118.700 -0.139 0.000 2.721 45 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 45 N C 0.539 175.981 175.510 -0.113 0.000 1.072 45 N CA 1.393 54.379 53.050 -0.107 0.000 0.710 45 N CB -1.235 37.200 38.487 -0.087 0.000 0.993 45 N HN 0.713 nan 8.380 nan 0.000 0.547 46 N N 0.154 118.779 118.700 -0.126 0.000 2.309 46 N HA -0.065 4.674 4.740 -0.000 0.000 0.182 46 N C -0.430 175.040 175.510 -0.067 0.000 1.018 46 N CA 0.740 53.731 53.050 -0.097 0.000 0.876 46 N CB -0.060 38.372 38.487 -0.093 0.000 0.972 46 N HN 0.472 nan 8.380 nan 0.000 0.434 47 Q N -0.898 118.865 119.800 -0.063 0.000 2.457 47 Q HA -0.115 4.224 4.340 -0.000 0.000 0.333 47 Q C -2.032 173.946 176.000 -0.036 0.000 1.448 47 Q CA -0.133 55.637 55.803 -0.055 0.000 0.891 47 Q CB -0.779 27.909 28.738 -0.084 0.000 1.142 47 Q HN 0.495 nan 8.270 nan 0.000 0.375 48 P HA -0.015 nan 4.420 nan 0.000 0.236 48 P C 0.053 177.311 177.300 -0.070 0.000 1.177 48 P CA 0.292 63.373 63.100 -0.032 0.000 0.773 48 P CB 0.315 32.010 31.700 -0.009 0.000 0.878 49 C N 2.075 121.316 119.300 -0.098 0.000 2.601 49 C HA 0.438 4.898 4.460 -0.000 0.000 0.409 49 C C 0.808 175.540 174.990 -0.431 0.000 1.293 49 C CA -0.432 58.423 59.018 -0.271 0.000 2.101 49 C CB -0.306 27.266 27.740 -0.280 0.000 2.639 49 C HN 0.210 nan 8.230 nan 0.000 0.592 50 R N 1.320 121.448 120.500 -0.620 0.000 2.795 50 R HA 0.703 5.043 4.340 -0.000 0.000 0.275 50 R C -1.505 174.404 176.300 -0.651 0.000 0.981 50 R CA -0.520 55.308 56.100 -0.454 0.000 0.917 50 R CB 1.478 31.693 30.300 -0.141 0.000 1.202 50 R HN 0.653 nan 8.270 nan 0.000 0.469 51 F N 0.949 121.006 119.950 0.178 0.000 2.588 51 F HA 0.560 5.087 4.527 -0.001 0.000 0.310 51 F C -0.512 175.395 175.800 0.178 0.000 1.082 51 F CA -1.109 57.004 58.000 0.188 0.000 0.929 51 F CB 1.698 40.745 39.000 0.078 0.000 1.254 51 F HN 0.138 nan 8.300 nan 0.000 0.455 52 L N 2.999 124.455 121.223 0.390 0.000 2.439 52 L HA 0.712 5.051 4.340 -0.000 0.000 0.270 52 L C -1.435 175.543 176.870 0.180 0.000 0.972 52 L CA -0.643 54.345 54.840 0.247 0.000 0.836 52 L CB 1.754 43.968 42.059 0.259 0.000 1.255 52 L HN 0.401 nan 8.230 nan 0.000 0.404 53 V N 6.147 126.130 119.914 0.115 0.000 2.465 53 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 53 V C -0.077 176.047 176.094 0.049 0.000 1.045 53 V CA -0.355 61.986 62.300 0.069 0.000 0.938 53 V CB 1.383 33.230 31.823 0.040 0.000 0.986 53 V HN 0.484 nan 8.190 nan 0.000 0.467 54 I N 5.466 126.059 120.570 0.037 0.000 2.476 54 I HA 0.458 4.627 4.170 -0.000 0.000 0.281 54 I C 0.324 176.447 176.117 0.010 0.000 1.040 54 I CA -0.412 60.904 61.300 0.027 0.000 1.094 54 I CB 1.479 39.500 38.000 0.035 0.000 1.219 54 I HN 0.602 nan 8.210 nan 0.000 0.450 55 R N 2.783 123.287 120.500 0.005 0.000 2.577 55 R HA 0.473 4.813 4.340 -0.000 0.000 0.269 55 R C 1.343 177.642 176.300 -0.002 0.000 1.084 55 R CA -0.097 56.000 56.100 -0.005 0.000 1.163 55 R CB 1.036 31.334 30.300 -0.003 0.000 1.100 55 R HN 0.712 nan 8.270 nan 0.000 0.547 56 A N 1.468 124.283 122.820 -0.008 0.000 1.978 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 56 A C 1.205 178.795 177.584 0.009 0.000 1.170 56 A CA 2.049 54.085 52.037 -0.001 0.000 0.636 56 A CB -0.514 18.483 19.000 -0.005 0.000 0.810 56 A HN 0.856 nan 8.150 nan 0.000 0.448 57 D N -0.569 119.836 120.400 0.008 0.000 2.349 57 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 57 D C 0.022 176.329 176.300 0.012 0.000 1.029 57 D CA -0.013 53.993 54.000 0.011 0.000 0.879 57 D CB -0.293 40.513 40.800 0.010 0.000 0.906 57 D HN 0.285 nan 8.370 nan 0.000 0.528 58 D N 0.919 121.327 120.400 0.013 0.000 2.277 58 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 58 D C -1.489 174.822 176.300 0.018 0.000 1.134 58 D CA -2.092 51.917 54.000 0.014 0.000 0.863 58 D CB 2.152 42.960 40.800 0.014 0.000 1.143 58 D HN -0.134 nan 8.370 nan 0.000 0.458 59 P HA -0.072 nan 4.420 nan 0.000 0.222 59 P C 1.012 178.328 177.300 0.027 0.000 1.147 59 P CA 0.692 63.805 63.100 0.022 0.000 0.790 59 P CB 0.270 31.981 31.700 0.018 0.000 0.780 60 R N -1.193 119.322 120.500 0.025 0.000 2.293 60 R HA -0.073 4.267 4.340 -0.000 0.000 0.219 60 R C 2.324 178.649 176.300 0.042 0.000 1.091 60 R CA 0.667 56.785 56.100 0.030 0.000 1.004 60 R CB -1.130 29.182 30.300 0.020 0.000 0.865 60 R HN 0.238 nan 8.270 nan 0.000 0.469 61 C N 0.914 120.238 119.300 0.040 0.000 2.435 61 C HA -0.087 4.373 4.460 -0.000 0.000 0.279 61 C C 1.771 176.797 174.990 0.060 0.000 1.321 61 C CA 0.848 59.895 59.018 0.048 0.000 1.752 61 C CB -0.596 27.165 27.740 0.036 0.000 1.959 61 C HN 0.448 nan 8.230 nan 0.000 0.500 62 D N 0.623 121.055 120.400 0.054 0.000 2.144 62 D HA -0.048 4.591 4.640 -0.000 0.000 0.200 62 D C 1.973 178.319 176.300 0.077 0.000 0.978 62 D CA 1.173 55.207 54.000 0.056 0.000 0.833 62 D CB -0.348 40.478 40.800 0.043 0.000 0.961 62 D HN 0.505 nan 8.370 nan 0.000 0.470 63 I N 0.491 121.115 120.570 0.090 0.000 2.179 63 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 63 I C 2.389 178.636 176.117 0.217 0.000 1.088 63 I CA 0.727 62.117 61.300 0.149 0.000 1.357 63 I CB -0.259 37.805 38.000 0.107 0.000 1.051 63 I HN -0.012 nan 8.210 nan 0.000 0.409 64 L N 0.722 122.031 121.223 0.144 0.000 2.013 64 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 64 L C 2.863 179.839 176.870 0.177 0.000 1.073 64 L CA 1.590 56.525 54.840 0.158 0.000 0.753 64 L CB -0.803 41.326 42.059 0.116 0.000 0.890 64 L HN 0.277 nan 8.230 nan 0.000 0.432 65 A N -0.175 122.723 122.820 0.130 0.000 1.972 65 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 65 A C 2.397 180.027 177.584 0.076 0.000 1.169 65 A CA 1.541 53.643 52.037 0.108 0.000 0.635 65 A CB -0.598 18.451 19.000 0.082 0.000 0.810 65 A HN 0.415 nan 8.150 nan 0.000 0.446 66 A N -1.896 120.951 122.820 0.045 0.000 2.209 66 A HA -0.016 4.304 4.320 -0.000 0.000 0.212 66 A C 1.317 178.752 177.584 -0.249 0.000 1.158 66 A CA 0.789 52.765 52.037 -0.101 0.000 0.742 66 A CB -0.489 18.412 19.000 -0.164 0.000 0.790 66 A HN 0.641 nan 8.150 nan 0.000 0.472 67 H N -1.115 118.000 119.070 0.074 0.000 2.510 67 H HA 0.235 4.790 4.556 -0.000 0.000 0.266 67 H C -0.578 174.819 175.328 0.115 0.000 1.146 67 H CA 0.546 56.646 56.048 0.087 0.000 0.993 67 H CB 0.429 30.245 29.762 0.090 0.000 1.727 67 H HN 0.305 nan 8.280 nan 0.000 0.590 68 T N -0.252 114.406 114.554 0.173 0.000 2.923 68 T HA 0.236 4.586 4.350 -0.000 0.000 0.311 68 T C 0.725 175.486 174.700 0.102 0.000 1.183 68 T CA -0.604 61.605 62.100 0.181 0.000 1.020 68 T CB 1.697 70.714 68.868 0.249 0.000 1.165 68 T HN 0.255 nan 8.240 nan 0.000 0.482 69 R N 1.776 122.306 120.500 0.051 0.000 2.307 69 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 69 R C -0.022 176.133 176.300 -0.242 0.000 1.000 69 R CA 0.696 56.720 56.100 -0.127 0.000 1.023 69 R CB 0.041 30.203 30.300 -0.232 0.000 0.908 69 R HN 0.574 nan 8.270 nan 0.000 0.473 70 Y N -0.434 119.913 120.300 0.079 0.000 2.897 70 Y HA 0.221 4.771 4.550 -0.000 0.000 0.372 70 Y C 1.705 177.671 175.900 0.111 0.000 1.034 70 Y CA -0.588 57.570 58.100 0.096 0.000 1.627 70 Y CB 0.440 38.957 38.460 0.094 0.000 1.474 70 Y HN 0.059 nan 8.280 nan 0.000 0.517 71 G N -0.768 108.139 108.800 0.177 0.000 2.432 71 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 71 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 71 G C 1.403 176.407 174.900 0.175 0.000 1.135 71 G CA 0.891 46.084 45.100 0.154 0.000 0.767 71 G HN 0.529 nan 8.290 nan 0.000 0.550 72 H N 0.622 119.755 119.070 0.105 0.000 2.353 72 H HA 0.068 4.623 4.556 -0.000 0.000 0.300 72 H C 2.461 177.877 175.328 0.147 0.000 1.090 72 H CA 1.479 57.589 56.048 0.103 0.000 1.327 72 H CB -0.140 29.669 29.762 0.077 0.000 1.383 72 H HN 0.344 nan 8.280 nan 0.000 0.508 73 I N -0.792 119.875 120.570 0.162 0.000 2.202 73 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 73 I C 2.292 178.498 176.117 0.148 0.000 1.091 73 I CA 1.049 62.448 61.300 0.165 0.000 1.368 73 I CB -0.281 37.859 38.000 0.233 0.000 1.058 73 I HN 0.145 nan 8.210 nan 0.000 0.410 74 V N 1.017 121.014 119.914 0.140 0.000 2.287 74 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 74 V C 2.484 178.616 176.094 0.062 0.000 1.053 74 V CA 1.952 64.314 62.300 0.103 0.000 1.027 74 V CB -0.781 31.115 31.823 0.122 0.000 0.646 74 V HN 0.390 nan 8.190 nan 0.000 0.447 75 R N -0.024 120.506 120.500 0.050 0.000 2.189 75 R HA 0.004 4.344 4.340 -0.000 0.000 0.218 75 R C 2.265 178.568 176.300 0.005 0.000 1.074 75 R CA 0.993 57.110 56.100 0.028 0.000 0.991 75 R CB -0.433 29.891 30.300 0.040 0.000 0.883 75 R HN 0.587 nan 8.270 nan 0.000 0.457 76 G N 0.833 109.623 108.800 -0.016 0.000 2.603 76 G HA2 0.088 4.047 3.960 -0.000 0.000 0.214 76 G HA3 0.088 4.047 3.960 -0.000 0.000 0.214 76 G C 0.505 175.494 174.900 0.150 0.000 1.140 76 G CA 0.205 45.328 45.100 0.038 0.000 0.800 76 G HN 0.322 nan 8.290 nan 0.000 0.533 77 A N 0.220 123.057 122.820 0.029 0.000 2.425 77 A HA 0.519 4.839 4.320 -0.000 0.000 0.242 77 A C 1.352 178.819 177.584 -0.195 0.000 1.077 77 A CA -0.085 51.762 52.037 -0.316 0.000 0.781 77 A CB 0.655 19.483 19.000 -0.286 0.000 1.020 77 A HN 0.095 nan 8.150 nan 0.000 0.494 78 K N 0.153 120.396 120.400 -0.261 0.000 2.284 78 K HA 0.207 4.527 4.320 -0.000 0.000 0.198 78 K C 0.133 176.672 176.600 -0.103 0.000 1.048 78 K CA 0.742 56.958 56.287 -0.119 0.000 0.987 78 K CB 0.027 32.485 32.500 -0.070 0.000 0.800 78 K HN 0.489 nan 8.250 nan 0.000 0.486 79 V N 1.048 120.872 119.914 -0.150 0.000 2.888 79 V HA 0.481 4.600 4.120 -0.000 0.000 0.309 79 V C -1.715 174.319 176.094 -0.100 0.000 1.114 79 V CA -1.008 61.234 62.300 -0.096 0.000 0.940 79 V CB 2.178 33.953 31.823 -0.080 0.000 1.021 79 V HN 0.012 nan 8.190 nan 0.000 0.426 80 I N 6.481 127.024 120.570 -0.045 0.000 2.465 80 I HA 0.523 4.693 4.170 -0.000 0.000 0.291 80 I C -0.738 175.386 176.117 0.013 0.000 1.014 80 I CA -0.509 60.781 61.300 -0.017 0.000 1.093 80 I CB 2.046 40.054 38.000 0.014 0.000 1.267 80 I HN 0.437 nan 8.210 nan 0.000 0.431 81 I N 6.948 127.528 120.570 0.017 0.000 2.354 81 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 81 I C -0.398 175.762 176.117 0.071 0.000 1.007 81 I CA -0.508 60.826 61.300 0.056 0.000 1.167 81 I CB 1.095 39.119 38.000 0.040 0.000 1.320 81 I HN 0.286 nan 8.210 nan 0.000 0.458 82 L N 7.055 128.343 121.223 0.108 0.000 2.305 82 L HA 0.447 4.786 4.340 -0.000 0.000 0.281 82 L C -0.339 176.492 176.870 -0.065 0.000 1.085 82 L CA -0.689 54.169 54.840 0.032 0.000 0.813 82 L CB 1.107 43.189 42.059 0.038 0.000 1.157 82 L HN 0.284 nan 8.230 nan 0.000 0.436 83 V N 3.609 123.358 119.914 -0.276 0.000 2.459 83 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 83 V C -0.400 175.363 176.094 -0.552 0.000 1.029 83 V CA -0.445 61.669 62.300 -0.311 0.000 0.874 83 V CB 1.464 33.166 31.823 -0.201 0.000 0.985 83 V HN 0.419 nan 8.190 nan 0.000 0.438 84 F N 3.225 123.090 119.950 -0.142 0.000 2.629 84 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 84 F C -0.316 175.395 175.800 -0.149 0.000 1.081 84 F CA -0.926 57.040 58.000 -0.056 0.000 0.954 84 F CB 1.734 40.705 39.000 -0.047 0.000 1.337 84 F HN 0.174 nan 8.300 nan 0.000 0.474 85 L N 1.398 122.700 121.223 0.131 0.000 2.317 85 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 85 L C -0.612 176.278 176.870 0.033 0.000 1.024 85 L CA -0.816 54.037 54.840 0.022 0.000 0.810 85 L CB 1.274 43.319 42.059 -0.023 0.000 1.240 85 L HN 0.511 nan 8.230 nan 0.000 0.427 86 D N 2.734 123.123 120.400 -0.017 0.000 2.339 86 D HA 0.073 4.712 4.640 -0.000 0.000 0.256 86 D C 1.095 177.383 176.300 -0.019 0.000 1.214 86 D CA 0.017 54.000 54.000 -0.029 0.000 0.877 86 D CB 0.991 41.765 40.800 -0.044 0.000 1.111 86 D HN 0.410 nan 8.370 nan 0.000 0.478 87 R N 2.552 123.044 120.500 -0.013 0.000 2.159 87 R HA -0.114 4.225 4.340 -0.000 0.000 0.237 87 R C 1.342 177.635 176.300 -0.011 0.000 1.131 87 R CA 0.822 56.916 56.100 -0.011 0.000 0.982 87 R CB 0.237 30.535 30.300 -0.003 0.000 0.868 87 R HN 0.500 nan 8.270 nan 0.000 0.453 88 E N 0.531 120.723 120.200 -0.015 0.000 2.208 88 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 88 E C 0.806 177.403 176.600 -0.005 0.000 0.988 88 E CA 0.650 57.044 56.400 -0.011 0.000 0.828 88 E CB 0.012 29.701 29.700 -0.017 0.000 0.763 88 E HN 0.284 nan 8.360 nan 0.000 0.478 92 N N 1.745 120.073 118.700 -0.621 0.000 2.648 92 N HA 0.139 4.878 4.740 -0.000 0.000 0.272 92 N C -0.217 175.056 175.510 -0.395 0.000 1.118 92 N CA 0.225 52.916 53.050 -0.598 0.000 0.973 92 N CB 1.713 39.607 38.487 -0.988 0.000 1.565 92 N HN 0.429 nan 8.380 nan 0.000 0.542 93 E N 1.385 121.444 120.200 -0.236 0.000 2.051 93 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 93 E C 1.507 178.012 176.600 -0.157 0.000 0.991 93 E CA 1.235 57.502 56.400 -0.222 0.000 0.799 93 E CB 0.333 29.983 29.700 -0.083 0.000 0.748 93 E HN 0.375 nan 8.360 nan 0.000 0.449 94 V N 1.960 121.847 119.914 -0.044 0.000 2.255 94 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 94 V C 2.203 178.293 176.094 -0.006 0.000 1.051 94 V CA 2.001 64.324 62.300 0.038 0.000 1.018 94 V CB -0.431 31.395 31.823 0.005 0.000 0.641 94 V HN 0.212 nan 8.190 nan 0.000 0.445 95 K N -0.415 119.919 120.400 -0.110 0.000 2.147 95 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 95 K C 1.835 178.425 176.600 -0.016 0.000 1.049 95 K CA 1.548 57.796 56.287 -0.065 0.000 0.936 95 K CB -0.254 32.170 32.500 -0.127 0.000 0.722 95 K HN 0.485 nan 8.250 nan 0.000 0.446 96 D N -0.126 120.209 120.400 -0.109 0.000 2.194 96 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 96 D C 1.886 178.132 176.300 -0.089 0.000 0.964 96 D CA 0.905 54.856 54.000 -0.081 0.000 0.846 96 D CB -0.046 40.670 40.800 -0.140 0.000 0.962 96 D HN 0.261 nan 8.370 nan 0.000 0.490 97 H N 1.136 120.207 119.070 0.003 0.000 2.353 97 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 97 H C 2.079 177.432 175.328 0.041 0.000 1.090 97 H CA 0.988 57.046 56.048 0.017 0.000 1.327 97 H CB -0.011 29.757 29.762 0.011 0.000 1.383 97 H HN 0.331 nan 8.280 nan 0.000 0.508 98 Q N 0.101 119.991 119.800 0.150 0.000 2.084 98 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 98 Q C 2.552 178.614 176.000 0.104 0.000 0.978 98 Q CA 1.234 57.109 55.803 0.120 0.000 0.844 98 Q CB -0.063 28.729 28.738 0.089 0.000 0.898 98 Q HN 0.410 nan 8.270 nan 0.000 0.426 99 A N 1.043 123.914 122.820 0.084 0.000 1.933 99 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 99 A C 2.289 179.906 177.584 0.055 0.000 1.175 99 A CA 1.528 53.607 52.037 0.070 0.000 0.628 99 A CB -0.741 18.299 19.000 0.066 0.000 0.814 99 A HN 0.400 nan 8.150 nan 0.000 0.444 100 A N -0.424 122.426 122.820 0.049 0.000 1.902 100 A HA 0.128 4.447 4.320 -0.000 0.000 0.217 100 A C 2.400 179.978 177.584 -0.010 0.000 1.181 100 A CA 1.875 53.920 52.037 0.013 0.000 0.623 100 A CB -1.355 17.660 19.000 0.025 0.000 0.818 100 A HN 0.716 nan 8.150 nan 0.000 0.443 101 G N -0.494 108.355 108.800 0.082 0.000 2.418 101 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.217 101 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.217 101 G C 1.718 176.665 174.900 0.079 0.000 1.158 101 G CA 1.428 46.622 45.100 0.156 0.000 0.771 101 G HN 0.793 nan 8.290 nan 0.000 0.545 102 A N 1.032 123.899 122.820 0.078 0.000 1.930 102 A HA 0.346 4.665 4.320 -0.000 0.000 0.217 102 A C 2.795 180.402 177.584 0.037 0.000 1.175 102 A CA 2.072 54.151 52.037 0.069 0.000 0.627 102 A CB -0.683 18.362 19.000 0.075 0.000 0.815 102 A HN 0.720 nan 8.150 nan 0.000 0.443 103 A N -0.428 122.408 122.820 0.027 0.000 1.877 103 A HA 0.002 4.321 4.320 -0.000 0.000 0.216 103 A C 2.223 179.785 177.584 -0.037 0.000 1.186 103 A CA 1.776 53.839 52.037 0.043 0.000 0.620 103 A CB -0.992 18.082 19.000 0.124 0.000 0.822 103 A HN 0.379 nan 8.150 nan 0.000 0.443 104 V N -0.049 119.754 119.914 -0.184 0.000 2.287 104 V HA -0.308 3.811 4.120 -0.000 0.000 0.248 104 V C 2.769 178.712 176.094 -0.252 0.000 1.053 104 V CA 2.445 64.501 62.300 -0.407 0.000 1.027 104 V CB -0.839 30.337 31.823 -1.078 0.000 0.646 104 V HN 0.704 nan 8.190 nan 0.000 0.447 105 Q N 0.679 120.407 119.800 -0.121 0.000 2.096 105 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 105 Q C 1.299 177.312 176.000 0.021 0.000 0.982 105 Q CA 1.301 57.122 55.803 0.031 0.000 0.850 105 Q CB -0.397 28.408 28.738 0.112 0.000 0.901 105 Q HN 0.683 nan 8.270 nan 0.000 0.422 109 L N 0.922 122.176 121.223 0.052 0.000 2.056 109 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 109 L C 2.765 179.689 176.870 0.090 0.000 1.078 109 L CA 1.706 56.586 54.840 0.066 0.000 0.749 109 L CB -0.498 41.586 42.059 0.041 0.000 0.901 109 L HN 0.384 nan 8.230 nan 0.000 0.433 110 A N 0.110 122.959 122.820 0.048 0.000 1.902 110 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 110 A C 2.545 180.145 177.584 0.026 0.000 1.181 110 A CA 1.760 53.814 52.037 0.028 0.000 0.623 110 A CB -0.723 18.277 19.000 0.000 0.000 0.818 110 A HN 0.396 nan 8.150 nan 0.000 0.443 111 A N -0.792 122.044 122.820 0.027 0.000 1.883 111 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 111 A C 2.026 179.634 177.584 0.040 0.000 1.186 111 A CA 2.199 54.243 52.037 0.011 0.000 0.624 111 A CB -1.018 17.988 19.000 0.010 0.000 0.822 111 A HN 0.798 nan 8.150 nan 0.000 0.444 112 H N -0.036 119.034 119.070 0.000 0.000 2.319 112 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 112 H C 2.126 177.458 175.328 0.007 0.000 1.092 112 H CA 2.200 58.255 56.048 0.011 0.000 1.302 112 H CB -0.270 29.504 29.762 0.021 0.000 1.373 112 H HN 0.396 nan 8.280 nan 0.000 0.497 113 A N 0.393 123.253 122.820 0.066 0.000 1.978 113 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 113 A C 2.113 179.668 177.584 -0.049 0.000 1.170 113 A CA 1.487 53.529 52.037 0.009 0.000 0.636 113 A CB -0.616 18.413 19.000 0.050 0.000 0.810 113 A HN 0.502 nan 8.150 nan 0.000 0.448 114 L N -0.945 120.250 121.223 -0.047 0.000 2.629 114 L HA 0.058 4.398 4.340 -0.000 0.000 0.230 114 L C 0.323 177.155 176.870 -0.064 0.000 1.151 114 L CA 0.079 54.890 54.840 -0.049 0.000 0.924 114 L CB -0.359 41.673 42.059 -0.046 0.000 1.137 114 L HN 0.488 nan 8.230 nan 0.000 0.457 115 Q N -0.349 119.387 119.800 -0.107 0.000 2.481 115 Q HA -0.205 4.135 4.340 -0.000 0.000 0.272 115 Q C -0.329 175.632 176.000 -0.066 0.000 1.157 115 Q CA 0.604 56.348 55.803 -0.099 0.000 0.935 115 Q CB -1.833 26.885 28.738 -0.033 0.000 1.338 115 Q HN 0.501 nan 8.270 nan 0.000 0.494 116 L N -0.480 120.684 121.223 -0.097 0.000 2.352 116 L HA 0.743 5.083 4.340 -0.000 0.000 0.269 116 L C 0.932 177.802 176.870 0.001 0.000 1.034 116 L CA -0.568 54.202 54.840 -0.115 0.000 0.806 116 L CB 1.223 43.171 42.059 -0.186 0.000 1.244 116 L HN 0.097 nan 8.230 nan 0.000 0.447 117 G N 0.329 109.173 108.800 0.073 0.000 2.356 117 G HA2 0.712 4.671 3.960 -0.000 0.000 0.322 117 G HA3 0.712 4.671 3.960 -0.000 0.000 0.322 117 G C -1.148 173.886 174.900 0.224 0.000 1.125 117 G CA -0.213 44.995 45.100 0.181 0.000 0.885 117 G HN 0.773 nan 8.290 nan 0.000 0.467 118 A N 0.671 123.612 122.820 0.202 0.000 2.587 118 A HA 0.835 5.154 4.320 -0.000 0.000 0.293 118 A C -1.442 176.249 177.584 0.179 0.000 1.087 118 A CA -0.714 51.425 52.037 0.169 0.000 0.692 118 A CB 2.154 21.198 19.000 0.075 0.000 1.291 118 A HN 1.829 nan 8.150 nan 0.000 0.407 119 V N 1.368 121.384 119.914 0.170 0.000 2.733 119 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 119 V C -1.719 174.479 176.094 0.174 0.000 1.084 119 V CA -0.581 61.816 62.300 0.161 0.000 0.905 119 V CB 1.777 33.682 31.823 0.138 0.000 1.010 119 V HN 1.075 nan 8.190 nan 0.000 0.424 120 W N 7.848 129.128 121.300 -0.032 0.000 2.356 120 W HA 0.489 5.149 4.660 -0.000 0.000 0.311 120 W C -1.340 175.114 176.519 -0.108 0.000 1.328 120 W CA -0.823 56.486 57.345 -0.060 0.000 1.251 120 W CB 0.714 30.138 29.460 -0.059 0.000 1.280 120 W HN 0.507 nan 8.180 nan 0.000 0.524 121 L N 7.114 128.512 121.223 0.291 0.000 2.298 121 L HA 0.393 4.732 4.340 -0.000 0.000 0.284 121 L C 1.128 178.076 176.870 0.130 0.000 1.013 121 L CA -0.265 54.631 54.840 0.094 0.000 0.824 121 L CB 1.370 43.443 42.059 0.024 0.000 1.221 121 L HN 0.706 nan 8.230 nan 0.000 0.418 122 G N 0.709 109.528 108.800 0.031 0.000 2.759 122 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.208 122 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.208 122 G C 1.071 175.936 174.900 -0.059 0.000 1.076 122 G CA -0.043 45.046 45.100 -0.019 0.000 0.789 122 G HN 0.618 nan 8.290 nan 0.000 0.546 123 E N 1.070 121.256 120.200 -0.023 0.000 2.209 123 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 123 E C 2.104 178.761 176.600 0.096 0.000 0.993 123 E CA 0.711 57.156 56.400 0.076 0.000 0.819 123 E CB -0.111 29.742 29.700 0.254 0.000 0.745 123 E HN 0.485 nan 8.360 nan 0.000 0.477 124 I N 1.535 122.160 120.570 0.091 0.000 2.454 124 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 124 I C 2.492 178.696 176.117 0.145 0.000 1.156 124 I CA 0.858 62.256 61.300 0.164 0.000 1.433 124 I CB -0.147 37.986 38.000 0.223 0.000 1.082 124 I HN 0.220 nan 8.210 nan 0.000 0.432 125 I N -1.393 119.105 120.570 -0.121 0.000 2.756 125 I HA -0.175 3.995 4.170 -0.000 0.000 0.262 125 I C 1.580 177.721 176.117 0.040 0.000 1.225 125 I CA 1.076 62.247 61.300 -0.215 0.000 1.472 125 I CB -0.757 36.922 38.000 -0.534 0.000 1.094 125 I HN 0.158 nan 8.210 nan 0.000 0.454 126 N N 1.768 120.496 118.700 0.047 0.000 2.289 126 N HA -0.185 4.554 4.740 -0.000 0.000 0.184 126 N C 1.243 176.818 175.510 0.110 0.000 1.016 126 N CA 1.185 54.275 53.050 0.067 0.000 0.872 126 N CB -0.351 38.173 38.487 0.062 0.000 0.973 126 N HN 0.572 nan 8.380 nan 0.000 0.433 127 Q N -0.304 119.592 119.800 0.161 0.000 2.222 127 Q HA 0.391 4.731 4.340 -0.000 0.000 0.206 127 Q C 1.461 177.557 176.000 0.159 0.000 0.877 127 Q CA -0.107 55.800 55.803 0.173 0.000 0.958 127 Q CB 0.155 29.031 28.738 0.230 0.000 1.075 127 Q HN 0.266 nan 8.270 nan 0.000 0.483 128 A N 0.872 123.821 122.820 0.216 0.000 1.917 128 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 128 A C 2.195 179.833 177.584 0.090 0.000 1.182 128 A CA 1.905 54.080 52.037 0.229 0.000 0.633 128 A CB -0.812 18.373 19.000 0.309 0.000 0.819 128 A HN 0.454 nan 8.150 nan 0.000 0.448 129 A N -0.748 122.119 122.820 0.078 0.000 1.978 129 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 129 A C 2.392 179.983 177.584 0.011 0.000 1.170 129 A CA 2.687 54.751 52.037 0.045 0.000 0.636 129 A CB -1.074 17.956 19.000 0.050 0.000 0.810 129 A HN 0.812 nan 8.150 nan 0.000 0.448 130 T N -3.268 111.286 114.554 0.001 0.000 3.021 130 T HA 0.085 4.435 4.350 -0.000 0.000 0.245 130 T C 1.754 176.320 174.700 -0.224 0.000 1.028 130 T CA 0.875 62.954 62.100 -0.035 0.000 1.139 130 T CB -0.422 68.496 68.868 0.082 0.000 0.884 130 T HN 0.168 nan 8.240 nan 0.000 0.457 131 L N 0.888 121.905 121.223 -0.343 0.000 2.017 131 L HA 0.186 4.525 4.340 -0.000 0.000 0.208 131 L C 2.169 178.871 176.870 -0.281 0.000 1.073 131 L CA 1.468 55.998 54.840 -0.516 0.000 0.745 131 L CB -1.109 40.740 42.059 -0.350 0.000 0.894 131 L HN 0.168 nan 8.230 nan 0.000 0.432 132 L N -0.062 121.054 121.223 -0.177 0.000 1.994 132 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 132 L C -0.302 176.498 176.870 -0.118 0.000 1.071 132 L CA 2.250 57.005 54.840 -0.142 0.000 0.745 132 L CB -2.149 39.864 42.059 -0.077 0.000 0.892 132 L HN 0.202 nan 8.230 nan 0.000 0.431 133 P HA -0.169 nan 4.420 nan 0.000 0.218 133 P C 1.415 178.676 177.300 -0.066 0.000 1.148 133 P CA 1.777 64.838 63.100 -0.066 0.000 0.822 133 P CB -0.091 31.584 31.700 -0.043 0.000 0.784 134 A N -0.949 121.818 122.820 -0.087 0.000 2.067 134 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 134 A C 1.867 179.420 177.584 -0.052 0.000 1.158 134 A CA 1.163 53.166 52.037 -0.057 0.000 0.661 134 A CB -1.346 17.615 19.000 -0.065 0.000 0.801 134 A HN 0.182 nan 8.150 nan 0.000 0.452 135 L N -1.594 119.579 121.223 -0.082 0.000 2.700 135 L HA 0.333 4.673 4.340 -0.000 0.000 0.234 135 L C 1.282 178.107 176.870 -0.075 0.000 1.156 135 L CA 0.307 55.104 54.840 -0.072 0.000 0.946 135 L CB -0.041 41.962 42.059 -0.093 0.000 1.216 135 L HN 0.476 nan 8.230 nan 0.000 0.493 136 A N 0.270 123.048 122.820 -0.070 0.000 2.872 136 A HA -0.201 4.118 4.320 -0.000 0.000 0.273 136 A C 0.061 177.588 177.584 -0.095 0.000 1.442 136 A CA 0.796 52.792 52.037 -0.068 0.000 0.801 136 A CB -2.291 16.677 19.000 -0.054 0.000 1.031 136 A HN 0.359 nan 8.150 nan 0.000 0.582 137 L N -0.497 120.655 121.223 -0.119 0.000 2.330 137 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 137 L C 0.120 176.918 176.870 -0.121 0.000 1.013 137 L CA -0.920 53.823 54.840 -0.161 0.000 0.816 137 L CB 1.460 43.369 42.059 -0.250 0.000 1.287 137 L HN 0.350 nan 8.230 nan 0.000 0.435 138 D N 2.209 122.536 120.400 -0.122 0.000 2.373 138 D HA 0.265 4.905 4.640 -0.000 0.000 0.227 138 D C -1.893 174.371 176.300 -0.060 0.000 1.091 138 D CA -2.057 51.897 54.000 -0.078 0.000 0.840 138 D CB 1.818 42.575 40.800 -0.072 0.000 1.060 138 D HN 0.122 nan 8.370 nan 0.000 0.502 139 P HA -0.007 nan 4.420 nan 0.000 0.225 139 P C 0.750 178.057 177.300 0.012 0.000 1.148 139 P CA 0.537 63.642 63.100 0.010 0.000 0.779 139 P CB 0.268 31.983 31.700 0.025 0.000 0.780 140 A N -0.668 122.148 122.820 -0.006 0.000 2.119 140 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 140 A C 2.294 179.871 177.584 -0.012 0.000 1.152 140 A CA 1.069 53.103 52.037 -0.004 0.000 0.708 140 A CB -0.600 18.395 19.000 -0.009 0.000 0.805 140 A HN -0.008 nan 8.150 nan 0.000 0.460 141 R N -1.033 119.450 120.500 -0.028 0.000 2.225 141 R HA 0.398 4.738 4.340 -0.000 0.000 0.194 141 R C -0.179 176.097 176.300 -0.039 0.000 0.957 141 R CA 0.622 56.697 56.100 -0.042 0.000 1.042 141 R CB -0.119 30.139 30.300 -0.070 0.000 1.004 141 R HN 0.370 nan 8.270 nan 0.000 0.509 142 L N 0.193 121.399 121.223 -0.028 0.000 2.386 142 L HA 0.476 4.815 4.340 -0.000 0.000 0.271 142 L C -0.666 176.288 176.870 0.140 0.000 0.993 142 L CA -0.974 53.877 54.840 0.018 0.000 0.819 142 L CB 2.160 44.139 42.059 -0.133 0.000 1.294 142 L HN -0.083 nan 8.230 nan 0.000 0.414 143 S N 2.233 118.053 115.700 0.201 0.000 2.429 143 S HA 0.441 4.911 4.470 -0.000 0.000 0.302 143 S C -0.721 174.105 174.600 0.377 0.000 1.115 143 S CA -0.485 57.861 58.200 0.243 0.000 1.095 143 S CB 0.431 63.735 63.200 0.173 0.000 0.987 143 S HN 0.350 nan 8.310 nan 0.000 0.474 144 F N 5.184 125.239 119.950 0.175 0.000 2.444 144 F HA 0.418 4.944 4.527 -0.000 0.000 0.360 144 F C 1.021 176.784 175.800 -0.063 0.000 1.106 144 F CA -0.849 57.155 58.000 0.008 0.000 1.170 144 F CB 0.708 39.732 39.000 0.040 0.000 1.113 144 F HN 0.726 nan 8.300 nan 0.000 0.521 145 E N 4.255 124.326 120.200 -0.214 0.000 2.162 145 E HA 0.344 4.694 4.350 -0.000 0.000 0.193 145 E C 0.211 176.579 176.600 -0.387 0.000 0.953 145 E CA 0.697 56.960 56.400 -0.228 0.000 0.849 145 E CB 0.225 29.871 29.700 -0.089 0.000 0.810 145 E HN 0.546 nan 8.360 nan 0.000 0.470 146 A N 0.055 122.542 122.820 -0.555 0.000 2.567 146 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 146 A C -1.661 175.741 177.584 -0.303 0.000 1.048 146 A CA -0.100 51.682 52.037 -0.425 0.000 0.661 146 A CB 1.038 19.786 19.000 -0.421 0.000 1.288 146 A HN 0.070 nan 8.150 nan 0.000 0.424 147 A N 0.613 123.348 122.820 -0.142 0.000 2.355 147 A HA 0.790 5.110 4.320 -0.000 0.000 0.317 147 A C -0.840 176.723 177.584 -0.035 0.000 1.094 147 A CA -0.380 51.659 52.037 0.003 0.000 0.764 147 A CB 0.620 19.700 19.000 0.134 0.000 1.230 147 A HN 0.856 nan 8.150 nan 0.000 0.448 148 I N 2.263 122.808 120.570 -0.042 0.000 2.355 148 I HA 0.496 4.665 4.170 -0.000 0.000 0.288 148 I C 0.545 176.652 176.117 -0.017 0.000 0.999 148 I CA -0.361 60.916 61.300 -0.039 0.000 1.163 148 I CB 1.744 39.698 38.000 -0.076 0.000 1.316 148 I HN 0.712 nan 8.210 nan 0.000 0.454 149 A N 5.467 128.291 122.820 0.007 0.000 2.301 149 A HA 0.910 5.230 4.320 -0.000 0.000 0.312 149 A C -0.230 177.279 177.584 -0.126 0.000 1.182 149 A CA -0.255 51.756 52.037 -0.043 0.000 0.826 149 A CB 0.994 20.022 19.000 0.046 0.000 1.134 149 A HN 0.846 nan 8.150 nan 0.000 0.501 150 A N 1.042 123.662 122.820 -0.334 0.000 2.594 150 A HA 0.999 5.318 4.320 -0.000 0.000 0.291 150 A C -0.112 177.064 177.584 -0.681 0.000 1.105 150 A CA -0.076 51.724 52.037 -0.396 0.000 0.694 150 A CB 1.533 20.422 19.000 -0.184 0.000 1.291 150 A HN 2.504 nan 8.150 nan 0.000 0.410 151 G N -0.510 108.005 108.800 -0.476 0.000 2.349 151 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 151 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 151 G C -1.495 173.387 174.900 -0.031 0.000 1.380 151 G CA -0.907 44.027 45.100 -0.277 0.000 0.811 151 G HN 0.850 nan 8.290 nan 0.000 0.519 152 H N 1.093 120.220 119.070 0.095 0.000 2.764 152 H HA 0.229 4.785 4.556 -0.001 0.000 0.341 152 H C -1.911 173.524 175.328 0.179 0.000 1.072 152 H CA -0.347 55.764 56.048 0.105 0.000 1.444 152 H CB 1.450 31.247 29.762 0.059 0.000 1.458 152 H HN 0.207 nan 8.280 nan 0.000 0.572 153 P HA 0.088 nan 4.420 nan 0.000 0.276 153 P C -0.324 177.033 177.300 0.094 0.000 1.230 153 P CA -0.284 62.907 63.100 0.152 0.000 0.776 153 P CB 0.855 32.616 31.700 0.101 0.000 0.888 154 A N 3.244 126.078 122.820 0.024 0.000 2.594 154 A HA 0.254 4.574 4.320 -0.000 0.000 0.287 154 A C 0.485 178.057 177.584 -0.020 0.000 1.227 154 A CA -0.014 52.027 52.037 0.007 0.000 0.952 154 A CB -0.276 18.725 19.000 0.001 0.000 1.161 154 A HN 0.684 nan 8.150 nan 0.000 0.524 155 Q N -0.978 118.809 119.800 -0.021 0.000 2.776 155 Q HA 0.294 4.634 4.340 -0.000 0.000 0.289 155 Q C -2.126 173.874 176.000 0.000 0.000 0.912 155 Q CA -1.023 54.770 55.803 -0.017 0.000 0.789 155 Q CB 0.421 29.135 28.738 -0.039 0.000 1.498 155 Q HN 0.124 nan 8.270 nan 0.000 0.408 156 N N -0.066 118.640 118.700 0.010 0.000 2.487 156 N HA 0.534 5.274 4.740 -0.000 0.000 0.292 156 N C -0.417 175.103 175.510 0.017 0.000 1.108 156 N CA 0.240 53.304 53.050 0.024 0.000 0.956 156 N CB 1.823 40.325 38.487 0.026 0.000 1.176 156 N HN 0.733 nan 8.380 nan 0.000 0.484 157 G N -0.434 108.382 108.800 0.027 0.000 2.537 157 G HA2 0.535 4.495 3.960 -0.000 0.000 0.297 157 G HA3 0.535 4.495 3.960 -0.000 0.000 0.297 157 G C -0.672 174.239 174.900 0.018 0.000 1.310 157 G CA -0.330 44.782 45.100 0.020 0.000 1.027 157 G HN 0.563 nan 8.290 nan 0.000 0.505 158 S N -2.157 113.551 115.700 0.013 0.000 2.537 158 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 158 S C -0.777 173.825 174.600 0.004 0.000 1.148 158 S CA -0.134 58.072 58.200 0.009 0.000 0.868 158 S CB 1.748 64.953 63.200 0.008 0.000 1.115 158 S HN 1.360 nan 8.310 nan 0.000 0.461 159 S N 0.659 116.359 115.700 0.001 0.000 2.703 159 S HA 0.894 5.364 4.470 -0.000 0.000 0.273 159 S C -1.523 173.074 174.600 -0.006 0.000 1.178 159 S CA 0.030 58.226 58.200 -0.005 0.000 0.838 159 S CB 1.058 64.252 63.200 -0.010 0.000 1.178 159 S HN 2.110 nan 8.310 nan 0.000 0.494 160 S N 1.078 116.772 115.700 -0.010 0.000 2.588 160 S HA 0.882 5.351 4.470 -0.000 0.000 0.275 160 S C -1.626 172.967 174.600 -0.013 0.000 1.130 160 S CA -0.958 57.236 58.200 -0.009 0.000 0.855 160 S CB 1.752 64.947 63.200 -0.008 0.000 1.116 160 S HN 0.672 nan 8.310 nan 0.000 0.472 161 R N 0.666 121.160 120.500 -0.010 0.000 2.795 161 R HA 0.509 4.849 4.340 -0.000 0.000 0.275 161 R C -0.492 175.803 176.300 -0.007 0.000 0.981 161 R CA -0.792 55.302 56.100 -0.011 0.000 0.917 161 R CB 1.643 31.937 30.300 -0.009 0.000 1.202 161 R HN 0.777 nan 8.270 nan 0.000 0.469 162 R N 1.496 121.990 120.500 -0.009 0.000 2.694 162 R HA 0.191 4.531 4.340 -0.000 0.000 0.268 162 R C -1.889 174.411 176.300 0.001 0.000 1.061 162 R CA -1.267 54.830 56.100 -0.005 0.000 1.133 162 R CB -0.189 30.106 30.300 -0.008 0.000 1.020 162 R HN 0.265 nan 8.270 nan 0.000 0.475 163 P HA -0.050 nan 4.420 nan 0.000 0.271 163 P C 0.489 177.797 177.300 0.015 0.000 1.216 163 P CA -0.278 62.828 63.100 0.011 0.000 0.776 163 P CB 0.499 32.207 31.700 0.012 0.000 0.881 164 L N 3.725 124.963 121.223 0.025 0.000 2.089 164 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 164 L C 2.107 178.991 176.870 0.023 0.000 1.079 164 L CA 2.487 57.346 54.840 0.032 0.000 0.758 164 L CB -1.576 40.519 42.059 0.061 0.000 0.891 164 L HN 0.474 nan 8.230 nan 0.000 0.433 165 A N -0.940 121.897 122.820 0.027 0.000 1.940 165 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 165 A C 2.143 179.728 177.584 0.001 0.000 1.176 165 A CA 1.959 54.005 52.037 0.016 0.000 0.631 165 A CB -0.615 18.398 19.000 0.023 0.000 0.814 165 A HN 0.673 nan 8.150 nan 0.000 0.446 166 E N -0.712 119.490 120.200 0.002 0.000 2.358 166 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 166 E C 1.320 177.915 176.600 -0.009 0.000 1.010 166 E CA 0.419 56.817 56.400 -0.004 0.000 0.856 166 E CB -0.056 29.642 29.700 -0.004 0.000 0.795 166 E HN 0.639 nan 8.360 nan 0.000 0.504 167 L N 0.439 121.658 121.223 -0.007 0.000 2.590 167 L HA 0.192 4.531 4.340 -0.000 0.000 0.227 167 L C 0.572 177.432 176.870 -0.017 0.000 1.099 167 L CA -0.149 54.685 54.840 -0.011 0.000 0.872 167 L CB 0.327 42.382 42.059 -0.006 0.000 1.088 167 L HN 0.018 nan 8.230 nan 0.000 0.479 168 L N 0.407 121.616 121.223 -0.023 0.000 2.371 168 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 168 L C 1.092 177.938 176.870 -0.040 0.000 1.124 168 L CA -0.264 54.551 54.840 -0.041 0.000 0.816 168 L CB 1.533 43.554 42.059 -0.064 0.000 1.129 168 L HN 0.116 nan 8.230 nan 0.000 0.448 169 L N 1.442 122.639 121.223 -0.043 0.000 2.418 169 L HA 0.144 4.484 4.340 -0.000 0.000 0.218 169 L C 0.652 177.495 176.870 -0.044 0.000 1.125 169 L CA 0.655 55.473 54.840 -0.037 0.000 0.835 169 L CB -0.069 41.971 42.059 -0.032 0.000 0.953 169 L HN 0.657 nan 8.230 nan 0.000 0.454 170 E N 0.098 120.261 120.200 -0.062 0.000 2.375 170 E HA 0.145 4.495 4.350 -0.000 0.000 0.280 170 E C -1.245 175.289 176.600 -0.111 0.000 0.972 170 E CA -0.672 55.685 56.400 -0.072 0.000 0.782 170 E CB 1.869 31.529 29.700 -0.068 0.000 1.229 170 E HN -0.120 nan 8.360 nan 0.000 0.439 171 E N 4.308 124.445 120.200 -0.104 0.000 2.180 171 E HA 0.199 4.548 4.350 -0.000 0.000 0.283 171 E C -1.795 174.677 176.600 -0.214 0.000 1.061 171 E CA -1.869 54.444 56.400 -0.144 0.000 0.861 171 E CB 1.203 30.861 29.700 -0.069 0.000 1.056 171 E HN 0.320 nan 8.360 nan 0.000 0.407 172 P HA 0.101 nan 4.420 nan 0.000 0.245 172 P C -0.559 176.516 177.300 -0.375 0.000 1.203 172 P CA 0.151 62.967 63.100 -0.474 0.000 0.792 172 P CB 0.260 31.532 31.700 -0.713 0.000 0.997 173 F N 1.234 121.185 119.950 0.002 0.000 2.432 173 F HA 0.384 4.911 4.527 -0.001 0.000 0.329 173 F C -0.879 174.922 175.800 0.001 0.000 1.076 173 F CA -3.048 54.953 58.000 0.002 0.000 1.018 173 F CB -0.436 38.565 39.000 0.002 0.000 1.201 173 F HN -0.278 nan 8.300 nan 0.000 0.489 174 P HA -0.203 nan 4.420 nan 0.000 0.216 174 P C 0.138 177.490 177.300 0.087 0.000 1.150 174 P CA 1.223 64.384 63.100 0.102 0.000 0.843 174 P CB 0.252 31.998 31.700 0.078 0.000 0.787 175 Q N 0.776 120.642 119.800 0.110 0.000 2.390 175 Q HA 0.335 4.675 4.340 -0.000 0.000 0.249 175 Q C -2.450 173.614 176.000 0.107 0.000 0.996 175 Q CA -2.781 53.071 55.803 0.083 0.000 0.899 175 Q CB 0.192 28.965 28.738 0.058 0.000 1.216 175 Q HN 0.000 nan 8.270 nan 0.000 0.465 176 P HA -0.109 nan 4.420 nan 0.000 0.264 176 P C -0.249 177.097 177.300 0.078 0.000 1.179 176 P CA 0.331 63.469 63.100 0.063 0.000 0.763 176 P CB 0.575 32.295 31.700 0.034 0.000 0.806 177 E N 0.000 120.253 120.200 0.088 0.000 2.725 177 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 177 E CA 0.000 56.457 56.400 0.095 0.000 0.976 177 E CB 0.000 29.761 29.700 0.101 0.000 0.812 177 E HN 0.000 nan 8.360 nan 0.000 0.440