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 3eig_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE RRYFERMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 1 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 2 G N 2.291 111.069 108.800 -0.037 0.000 2.666 2 G HA2 0.587 4.533 3.960 -0.024 0.000 0.207 2 G HA3 0.587 4.533 3.960 -0.024 0.000 0.207 2 G C 0.459 175.321 174.900 -0.063 0.000 1.481 2 G CA 0.232 45.312 45.100 -0.034 0.000 1.071 2 G HN 1.234 nan 8.290 nan 0.000 0.572 3 S N -1.135 114.516 115.700 -0.082 0.000 2.584 3 S HA 0.354 4.810 4.470 -0.024 0.000 0.270 3 S C -0.276 174.192 174.600 -0.220 0.000 1.346 3 S CA -0.429 57.696 58.200 -0.126 0.000 1.018 3 S CB 1.218 64.335 63.200 -0.139 0.000 0.899 3 S HN 0.577 nan 8.310 nan 0.000 0.542 4 L N 2.341 123.432 121.223 -0.221 0.000 2.295 4 L HA 0.563 4.888 4.340 -0.024 0.000 0.285 4 L C -0.680 176.007 176.870 -0.306 0.000 1.035 4 L CA -0.104 54.585 54.840 -0.252 0.000 0.806 4 L CB 0.747 42.694 42.059 -0.187 0.000 1.214 4 L HN 0.814 nan 8.230 nan 0.000 0.426 5 N N 3.502 121.961 118.700 -0.402 0.000 2.242 5 N HA 0.467 5.192 4.740 -0.024 0.000 0.292 5 N C -1.611 173.843 175.510 -0.093 0.000 1.125 5 N CA -0.479 52.317 53.050 -0.424 0.000 0.783 5 N CB 1.913 39.618 38.487 -1.303 0.000 1.558 5 N HN 0.470 nan 8.380 nan 0.000 0.472 6 C N 1.367 120.776 119.300 0.183 0.000 2.411 6 C HA 0.638 5.083 4.460 -0.024 0.000 0.330 6 C C 0.389 175.722 174.990 0.571 0.000 1.224 6 C CA -0.682 58.596 59.018 0.432 0.000 1.770 6 C CB 0.447 28.474 27.740 0.479 0.000 2.297 6 C HN 0.664 nan 8.230 nan 0.000 0.507 7 I N 2.747 123.702 120.570 0.641 0.000 2.498 7 I HA 0.785 4.941 4.170 -0.024 0.000 0.290 7 I C -1.173 175.204 176.117 0.434 0.000 1.032 7 I CA -0.178 61.443 61.300 0.536 0.000 1.073 7 I CB 1.271 39.518 38.000 0.413 0.000 1.251 7 I HN 0.505 nan 8.210 nan 0.000 0.426 8 V N 6.683 126.719 119.914 0.203 0.000 3.012 8 V HA 0.871 4.976 4.120 -0.024 0.000 0.307 8 V C -1.162 174.942 176.094 0.017 0.000 1.166 8 V CA -0.250 62.052 62.300 0.004 0.000 0.974 8 V CB 2.156 33.559 31.823 -0.699 0.000 1.040 8 V HN 0.839 nan 8.190 nan 0.000 0.428 9 A N 4.377 127.250 122.820 0.088 0.000 2.331 9 A HA 0.886 5.191 4.320 -0.024 0.000 0.320 9 A C -1.160 176.503 177.584 0.132 0.000 1.138 9 A CA -0.455 51.625 52.037 0.072 0.000 0.790 9 A CB 1.673 20.780 19.000 0.179 0.000 1.206 9 A HN 1.579 nan 8.150 nan 0.000 0.470 10 V N 3.075 122.949 119.914 -0.066 0.000 2.760 10 V HA 0.682 4.787 4.120 -0.024 0.000 0.309 10 V C 0.260 176.323 176.094 -0.051 0.000 1.077 10 V CA 0.087 62.410 62.300 0.039 0.000 0.910 10 V CB 2.236 34.016 31.823 -0.071 0.000 1.008 10 V HN 1.416 nan 8.190 nan 0.000 0.424 11 S N 4.007 119.788 115.700 0.135 0.000 2.655 11 S HA 0.225 4.681 4.470 -0.024 0.000 0.265 11 S C 0.972 175.654 174.600 0.136 0.000 1.240 11 S CA 0.470 58.750 58.200 0.133 0.000 0.986 11 S CB 1.114 64.573 63.200 0.433 0.000 0.985 11 S HN 0.917 nan 8.310 nan 0.000 0.562 12 Q N 1.046 120.917 119.800 0.119 0.000 2.181 12 Q HA -0.224 4.101 4.340 -0.024 0.000 0.205 12 Q C 1.347 177.421 176.000 0.124 0.000 0.980 12 Q CA 2.023 57.879 55.803 0.089 0.000 0.862 12 Q CB -0.545 28.228 28.738 0.058 0.000 0.905 12 Q HN 0.967 nan 8.270 nan 0.000 0.429 13 N N -1.425 117.385 118.700 0.184 0.000 2.322 13 N HA 0.044 4.770 4.740 -0.024 0.000 0.216 13 N C -0.117 175.599 175.510 0.343 0.000 1.144 13 N CA 0.166 53.350 53.050 0.223 0.000 0.830 13 N CB 0.450 39.078 38.487 0.236 0.000 1.034 13 N HN 0.061 nan 8.380 nan 0.000 0.484 14 M N -1.790 117.997 119.600 0.312 0.000 2.939 14 M HA -0.129 4.337 4.480 -0.024 0.000 0.194 14 M C 0.486 177.084 176.300 0.497 0.000 0.617 14 M CA 0.644 56.175 55.300 0.385 0.000 0.734 14 M CB -2.423 30.390 32.600 0.354 0.000 2.637 14 M HN 0.426 nan 8.290 nan 0.000 0.316 15 G N 1.402 110.434 108.800 0.387 0.000 2.406 15 G HA2 0.474 4.420 3.960 -0.024 0.000 0.251 15 G HA3 0.474 4.420 3.960 -0.024 0.000 0.251 15 G C 1.050 176.047 174.900 0.163 0.000 1.271 15 G CA 0.047 45.186 45.100 0.065 0.000 0.859 15 G HN 0.759 nan 8.290 nan 0.000 0.540 16 I N -0.071 120.489 120.570 -0.017 0.000 4.526 16 I HA 0.522 4.678 4.170 -0.024 0.000 0.330 16 I C 0.657 176.671 176.117 -0.171 0.000 1.323 16 I CA -0.248 61.083 61.300 0.050 0.000 1.218 16 I CB 0.967 39.090 38.000 0.205 0.000 1.233 16 I HN 0.537 nan 8.210 nan 0.000 0.430 17 G N 1.496 110.144 108.800 -0.252 0.000 2.733 17 G HA2 0.590 4.535 3.960 -0.024 0.000 0.297 17 G HA3 0.590 4.535 3.960 -0.024 0.000 0.297 17 G C -2.060 172.682 174.900 -0.263 0.000 1.422 17 G CA -0.591 44.352 45.100 -0.261 0.000 0.942 17 G HN 0.057 nan 8.290 nan 0.000 0.510 18 K N 0.497 120.757 120.400 -0.234 0.000 2.541 18 K HA 0.437 4.743 4.320 -0.024 0.000 0.250 18 K C 0.468 176.996 176.600 -0.121 0.000 0.950 18 K CA -0.625 55.568 56.287 -0.158 0.000 0.805 18 K CB 0.465 32.880 32.500 -0.140 0.000 1.166 18 K HN 0.606 nan 8.250 nan 0.000 0.430 19 N N 3.352 122.006 118.700 -0.076 0.000 2.696 19 N HA -0.263 4.462 4.740 -0.024 0.000 0.249 19 N C 0.369 175.848 175.510 -0.052 0.000 1.090 19 N CA 0.959 53.977 53.050 -0.053 0.000 0.716 19 N CB -0.917 37.540 38.487 -0.049 0.000 1.020 19 N HN 1.027 nan 8.380 nan 0.000 0.548 20 G N -1.462 107.302 108.800 -0.059 0.000 2.148 20 G HA2 -0.322 3.624 3.960 -0.024 0.000 0.254 20 G HA3 -0.322 3.624 3.960 -0.024 0.000 0.254 20 G C -0.297 174.557 174.900 -0.077 0.000 0.981 20 G CA 0.529 45.605 45.100 -0.039 0.000 0.670 20 G HN 0.584 nan 8.290 nan 0.000 0.528 21 D N -0.885 119.430 120.400 -0.141 0.000 2.533 21 D HA 0.576 5.202 4.640 -0.024 0.000 0.247 21 D C 0.909 176.999 176.300 -0.350 0.000 1.056 21 D CA -0.788 53.090 54.000 -0.203 0.000 1.054 21 D CB 1.036 41.731 40.800 -0.175 0.000 1.400 21 D HN 0.100 nan 8.370 nan 0.000 0.533 22 L N 2.136 123.068 121.223 -0.485 0.000 2.540 22 L HA 0.092 4.418 4.340 -0.024 0.000 0.276 22 L C -1.286 175.019 176.870 -0.941 0.000 1.212 22 L CA -1.009 53.275 54.840 -0.928 0.000 0.893 22 L CB 0.280 41.718 42.059 -1.034 0.000 1.138 22 L HN 0.306 nan 8.230 nan 0.000 0.491 23 P HA -0.116 nan 4.420 nan 0.000 0.222 23 P C -0.643 176.337 177.300 -0.533 0.000 1.147 23 P CA 0.927 63.664 63.100 -0.605 0.000 0.790 23 P CB 0.115 31.622 31.700 -0.322 0.000 0.780 24 W N -1.525 119.411 121.300 -0.607 0.000 2.576 24 W HA 0.656 5.300 4.660 -0.027 0.000 0.360 24 W C -2.663 173.647 176.519 -0.348 0.000 1.109 24 W CA -3.107 53.743 57.345 -0.825 0.000 1.237 24 W CB -1.351 27.389 29.460 -1.200 0.000 1.369 24 W HN -0.352 nan 8.180 nan 0.000 0.609 25 P HA 0.112 nan 4.420 nan 0.000 0.271 25 P C -2.188 175.146 177.300 0.057 0.000 1.233 25 P CA -0.874 62.239 63.100 0.021 0.000 0.789 25 P CB -0.295 31.447 31.700 0.069 0.000 0.951 26 P HA 0.051 nan 4.420 nan 0.000 0.265 26 P C -0.769 176.565 177.300 0.056 0.000 1.193 26 P CA 0.754 63.864 63.100 0.016 0.000 0.765 26 P CB 0.289 31.979 31.700 -0.017 0.000 0.823 27 L N 4.257 125.516 121.223 0.060 0.000 2.353 27 L HA 0.327 4.653 4.340 -0.024 0.000 0.270 27 L C 1.639 178.539 176.870 0.050 0.000 1.003 27 L CA -0.821 54.046 54.840 0.046 0.000 0.862 27 L CB 1.464 43.498 42.059 -0.043 0.000 1.221 27 L HN 0.206 nan 8.230 nan 0.000 0.430 28 R N 1.121 121.660 120.500 0.065 0.000 2.073 28 R HA -0.083 4.243 4.340 -0.024 0.000 0.234 28 R C 1.362 177.722 176.300 0.100 0.000 1.134 28 R CA 1.228 57.367 56.100 0.065 0.000 0.952 28 R CB -0.379 29.954 30.300 0.055 0.000 0.850 28 R HN 0.592 nan 8.270 nan 0.000 0.433 29 N N 1.035 119.817 118.700 0.137 0.000 2.244 29 N HA -0.138 4.587 4.740 -0.024 0.000 0.183 29 N C 1.632 177.298 175.510 0.261 0.000 1.016 29 N CA 0.699 53.863 53.050 0.190 0.000 0.866 29 N CB -0.161 38.453 38.487 0.212 0.000 0.980 29 N HN 0.273 nan 8.380 nan 0.000 0.430 30 E N 1.553 121.881 120.200 0.213 0.000 2.077 30 E HA -0.085 4.251 4.350 -0.024 0.000 0.193 30 E C 1.764 178.531 176.600 0.280 0.000 0.989 30 E CA 0.736 57.250 56.400 0.189 0.000 0.800 30 E CB 0.089 29.651 29.700 -0.231 0.000 0.746 30 E HN 0.322 nan 8.360 nan 0.000 0.452 31 R N -0.172 120.422 120.500 0.155 0.000 2.092 31 R HA -0.098 4.227 4.340 -0.024 0.000 0.231 31 R C 2.641 179.057 176.300 0.192 0.000 1.119 31 R CA 1.253 57.431 56.100 0.130 0.000 0.970 31 R CB -0.254 30.064 30.300 0.031 0.000 0.864 31 R HN -0.059 nan 8.270 nan 0.000 0.440 32 R N 0.206 120.805 120.500 0.164 0.000 2.075 32 R HA -0.165 4.161 4.340 -0.024 0.000 0.232 32 R C 2.042 178.407 176.300 0.108 0.000 1.126 32 R CA 1.812 57.984 56.100 0.119 0.000 0.963 32 R CB -1.087 29.275 30.300 0.103 0.000 0.858 32 R HN 0.584 nan 8.270 nan 0.000 0.435 33 Y N -0.066 120.259 120.300 0.042 0.000 2.145 33 Y HA -0.179 4.359 4.550 -0.020 0.000 0.286 33 Y C 1.937 177.772 175.900 -0.108 0.000 1.145 33 Y CA 2.011 60.075 58.100 -0.059 0.000 1.148 33 Y CB -0.870 37.547 38.460 -0.072 0.000 0.981 33 Y HN 0.282 nan 8.280 nan 0.000 0.507 34 F N 1.545 121.290 119.950 -0.341 0.000 2.091 34 F HA -0.270 4.246 4.527 -0.017 0.000 0.299 34 F C 2.468 177.996 175.800 -0.452 0.000 1.103 34 F CA 2.460 60.191 58.000 -0.450 0.000 1.228 34 F CB -0.637 38.279 39.000 -0.140 0.000 0.984 34 F HN 0.317 nan 8.300 nan 0.000 0.477 35 E N -0.293 119.809 120.200 -0.163 0.000 2.077 35 E HA -0.207 4.128 4.350 -0.024 0.000 0.193 35 E C 2.484 178.844 176.600 -0.401 0.000 0.989 35 E CA 1.531 57.779 56.400 -0.254 0.000 0.800 35 E CB -0.006 29.669 29.700 -0.043 0.000 0.746 35 E HN 0.253 nan 8.360 nan 0.000 0.452 36 R N -0.296 119.993 120.500 -0.352 0.000 2.073 36 R HA -0.123 4.203 4.340 -0.024 0.000 0.234 36 R C 2.246 178.236 176.300 -0.516 0.000 1.134 36 R CA 1.616 57.511 56.100 -0.342 0.000 0.952 36 R CB -1.029 29.132 30.300 -0.231 0.000 0.850 36 R HN 0.366 nan 8.270 nan 0.000 0.433 37 M N 1.199 120.326 119.600 -0.788 0.000 2.099 37 M HA -0.108 4.357 4.480 -0.024 0.000 0.262 37 M C 2.290 177.767 176.300 -1.371 0.000 1.067 37 M CA 2.418 57.089 55.300 -1.048 0.000 1.124 37 M CB -0.618 31.149 32.600 -1.388 0.000 1.353 37 M HN 0.480 nan 8.290 nan 0.000 0.410 38 T N -4.294 109.368 114.554 -1.487 0.000 3.023 38 T HA -0.013 4.323 4.350 -0.024 0.000 0.266 38 T C 1.642 175.879 174.700 -0.771 0.000 1.093 38 T CA 1.563 62.734 62.100 -1.548 0.000 1.129 38 T CB -0.775 67.264 68.868 -1.382 0.000 0.899 38 T HN 0.353 nan 8.240 nan 0.000 0.491 39 T N 1.875 116.102 114.554 -0.546 0.000 2.976 39 T HA 0.080 4.416 4.350 -0.024 0.000 0.257 39 T C 0.832 175.418 174.700 -0.190 0.000 1.051 39 T CA 0.658 62.584 62.100 -0.290 0.000 1.141 39 T CB -0.345 68.388 68.868 -0.224 0.000 0.881 39 T HN 0.416 nan 8.240 nan 0.000 0.461 40 T N 3.224 117.652 114.554 -0.210 0.000 2.784 40 T HA 0.272 4.607 4.350 -0.024 0.000 0.291 40 T C 0.210 174.892 174.700 -0.030 0.000 0.942 40 T CA -0.116 61.920 62.100 -0.107 0.000 1.161 40 T CB 0.667 69.471 68.868 -0.106 0.000 0.885 40 T HN 0.162 nan 8.240 nan 0.000 0.534 41 S N 1.987 117.683 115.700 -0.006 0.000 2.617 41 S HA 0.289 4.744 4.470 -0.024 0.000 0.269 41 S C 1.451 176.070 174.600 0.031 0.000 1.292 41 S CA -0.457 57.760 58.200 0.028 0.000 1.010 41 S CB 0.678 63.887 63.200 0.015 0.000 0.944 41 S HN 0.766 nan 8.310 nan 0.000 0.536 42 S N 2.046 117.771 115.700 0.042 0.000 2.535 42 S HA 0.256 4.712 4.470 -0.024 0.000 0.214 42 S C -0.004 174.611 174.600 0.025 0.000 0.980 42 S CA -0.324 57.899 58.200 0.038 0.000 0.907 42 S CB 0.003 63.233 63.200 0.050 0.000 0.790 42 S HN 0.429 nan 8.310 nan 0.000 0.510 43 V N 3.691 123.616 119.914 0.019 0.000 2.409 43 V HA 0.336 4.441 4.120 -0.024 0.000 0.291 43 V C -0.081 176.018 176.094 0.009 0.000 1.020 43 V CA -1.181 61.127 62.300 0.013 0.000 0.848 43 V CB 1.558 33.387 31.823 0.010 0.000 0.990 43 V HN 0.566 nan 8.190 nan 0.000 0.430 44 E N 3.660 123.865 120.200 0.008 0.000 2.465 44 E HA 0.346 4.681 4.350 -0.024 0.000 0.260 44 E C 1.050 177.652 176.600 0.004 0.000 0.980 44 E CA 0.506 56.908 56.400 0.005 0.000 0.927 44 E CB 0.436 30.139 29.700 0.005 0.000 0.934 44 E HN 1.091 nan 8.360 nan 0.000 0.459 45 G N 3.145 111.947 108.800 0.003 0.000 2.241 45 G HA2 -0.287 3.658 3.960 -0.024 0.000 0.244 45 G HA3 -0.287 3.658 3.960 -0.024 0.000 0.244 45 G C 0.049 174.951 174.900 0.004 0.000 0.998 45 G CA 0.375 45.477 45.100 0.003 0.000 0.621 45 G HN 0.527 nan 8.290 nan 0.000 0.519 46 K N 0.474 120.877 120.400 0.003 0.000 2.118 46 K HA 0.612 4.918 4.320 -0.024 0.000 0.254 46 K C 0.126 176.729 176.600 0.004 0.000 0.961 46 K CA -0.583 55.705 56.287 0.003 0.000 0.876 46 K CB 1.304 33.805 32.500 0.002 0.000 1.077 46 K HN 0.304 nan 8.250 nan 0.000 0.440 47 Q N 1.045 120.847 119.800 0.003 0.000 2.248 47 Q HA 0.284 4.609 4.340 -0.024 0.000 0.263 47 Q C -0.634 175.374 176.000 0.012 0.000 1.007 47 Q CA -1.089 54.717 55.803 0.005 0.000 0.877 47 Q CB 1.346 30.088 28.738 0.007 0.000 1.315 47 Q HN 0.408 nan 8.270 nan 0.000 0.454 48 N N 1.061 119.778 118.700 0.027 0.000 2.513 48 N HA 0.242 4.968 4.740 -0.024 0.000 0.274 48 N C -0.970 174.571 175.510 0.051 0.000 1.189 48 N CA -0.391 52.703 53.050 0.073 0.000 0.975 48 N CB 0.614 39.204 38.487 0.172 0.000 1.157 48 N HN 0.355 nan 8.380 nan 0.000 0.465 49 L N 2.074 123.327 121.223 0.050 0.000 2.264 49 L HA 0.369 4.695 4.340 -0.024 0.000 0.289 49 L C -0.603 176.316 176.870 0.081 0.000 1.044 49 L CA -0.774 54.077 54.840 0.018 0.000 0.807 49 L CB 0.852 42.879 42.059 -0.053 0.000 1.192 49 L HN 0.343 nan 8.230 nan 0.000 0.425 50 V N 4.157 124.119 119.914 0.079 0.000 2.370 50 V HA 0.588 4.693 4.120 -0.024 0.000 0.279 50 V C 0.004 176.154 176.094 0.094 0.000 1.029 50 V CA -0.568 61.801 62.300 0.114 0.000 0.870 50 V CB 0.908 32.790 31.823 0.099 0.000 0.984 50 V HN 0.649 nan 8.190 nan 0.000 0.451 51 I N 7.004 127.627 120.570 0.087 0.000 2.404 51 I HA 0.691 4.847 4.170 -0.024 0.000 0.293 51 I C 0.036 176.179 176.117 0.043 0.000 0.992 51 I CA -0.534 60.791 61.300 0.042 0.000 1.149 51 I CB 1.852 39.854 38.000 0.004 0.000 1.315 51 I HN 0.868 nan 8.210 nan 0.000 0.446 52 M N 3.988 123.603 119.600 0.026 0.000 2.578 52 M HA 0.693 5.159 4.480 -0.024 0.000 0.276 52 M C -0.551 175.738 176.300 -0.018 0.000 1.245 52 M CA -0.666 54.643 55.300 0.014 0.000 0.871 52 M CB 1.904 34.560 32.600 0.093 0.000 1.722 52 M HN 0.492 nan 8.290 nan 0.000 0.473 53 G N 1.175 109.955 108.800 -0.034 0.000 2.651 53 G HA2 0.275 4.220 3.960 -0.024 0.000 0.260 53 G HA3 0.275 4.220 3.960 -0.024 0.000 0.260 53 G C 0.387 175.277 174.900 -0.016 0.000 1.216 53 G CA -0.171 44.911 45.100 -0.029 0.000 0.913 53 G HN 1.045 nan 8.290 nan 0.000 0.535 54 K N -0.468 119.919 120.400 -0.022 0.000 2.097 54 K HA -0.028 4.277 4.320 -0.024 0.000 0.205 54 K C 1.963 178.584 176.600 0.035 0.000 1.050 54 K CA 1.253 57.499 56.287 -0.068 0.000 0.938 54 K CB -0.099 32.410 32.500 0.015 0.000 0.718 54 K HN 0.403 nan 8.250 nan 0.000 0.442 55 K N 0.750 121.228 120.400 0.130 0.000 2.057 55 K HA -0.062 4.244 4.320 -0.024 0.000 0.207 55 K C 2.253 178.918 176.600 0.107 0.000 1.049 55 K CA 1.970 58.365 56.287 0.180 0.000 0.931 55 K CB -0.344 32.220 32.500 0.106 0.000 0.714 55 K HN 0.214 nan 8.250 nan 0.000 0.440 56 T N 1.172 115.756 114.554 0.050 0.000 2.665 56 T HA -0.224 4.112 4.350 -0.024 0.000 0.268 56 T C 1.254 175.967 174.700 0.023 0.000 1.035 56 T CA 1.340 63.451 62.100 0.018 0.000 1.151 56 T CB -0.376 68.501 68.868 0.015 0.000 0.862 56 T HN 0.459 nan 8.240 nan 0.000 0.438 57 W N 1.349 122.549 121.300 -0.167 0.000 2.315 57 W HA -0.229 4.414 4.660 -0.027 0.000 0.323 57 W C 1.661 178.060 176.519 -0.199 0.000 1.233 57 W CA 1.177 58.375 57.345 -0.245 0.000 1.267 57 W CB -0.689 28.508 29.460 -0.437 0.000 1.160 57 W HN 0.250 nan 8.180 nan 0.000 0.474 58 F N 1.458 121.457 119.950 0.082 0.000 2.216 58 F HA -0.176 4.339 4.527 -0.021 0.000 0.300 58 F C 2.807 178.519 175.800 -0.147 0.000 1.085 58 F CA 1.814 59.787 58.000 -0.045 0.000 1.326 58 F CB -1.297 37.743 39.000 0.066 0.000 1.027 58 F HN -0.224 nan 8.300 nan 0.000 0.497 59 S N -0.191 115.524 115.700 0.024 0.000 2.453 59 S HA 0.031 4.487 4.470 -0.024 0.000 0.231 59 S C 0.948 175.463 174.600 -0.141 0.000 1.005 59 S CA 0.219 58.383 58.200 -0.061 0.000 0.949 59 S CB -0.487 62.662 63.200 -0.085 0.000 0.774 59 S HN 0.091 nan 8.310 nan 0.000 0.510 60 I N 3.125 123.566 120.570 -0.215 0.000 2.533 60 I HA 0.115 4.271 4.170 -0.024 0.000 0.284 60 I C -2.391 173.581 176.117 -0.242 0.000 1.109 60 I CA -2.225 58.920 61.300 -0.259 0.000 1.412 60 I CB 0.300 38.091 38.000 -0.348 0.000 1.396 60 I HN -0.085 nan 8.210 nan 0.000 0.543 61 P HA -0.064 nan 4.420 nan 0.000 0.262 61 P C 0.463 177.665 177.300 -0.163 0.000 1.182 61 P CA 0.041 63.058 63.100 -0.138 0.000 0.761 61 P CB 0.394 32.032 31.700 -0.104 0.000 0.795 62 E N 5.007 125.128 120.200 -0.131 0.000 2.204 62 E HA -0.247 4.088 4.350 -0.024 0.000 0.195 62 E C 1.201 177.740 176.600 -0.101 0.000 0.990 62 E CA 1.023 57.344 56.400 -0.132 0.000 0.821 62 E CB -0.428 29.235 29.700 -0.061 0.000 0.750 62 E HN 0.517 nan 8.360 nan 0.000 0.477 63 K N 0.520 120.874 120.400 -0.075 0.000 2.280 63 K HA -0.083 4.222 4.320 -0.024 0.000 0.202 63 K C 0.979 177.543 176.600 -0.060 0.000 1.047 63 K CA 1.360 57.615 56.287 -0.053 0.000 0.942 63 K CB -0.104 32.372 32.500 -0.040 0.000 0.739 63 K HN 0.005 nan 8.250 nan 0.000 0.457 64 N N 0.656 119.301 118.700 -0.092 0.000 2.230 64 N HA 0.078 4.803 4.740 -0.024 0.000 0.202 64 N C -0.515 174.922 175.510 -0.122 0.000 1.119 64 N CA 0.052 53.049 53.050 -0.087 0.000 0.851 64 N CB 0.523 38.960 38.487 -0.083 0.000 0.990 64 N HN 0.176 nan 8.380 nan 0.000 0.497 65 R N 1.297 121.692 120.500 -0.177 0.000 2.407 65 R HA 0.392 4.718 4.340 -0.024 0.000 0.303 65 R C -2.185 174.096 176.300 -0.032 0.000 0.981 65 R CA -1.440 54.511 56.100 -0.248 0.000 0.905 65 R CB 0.981 30.903 30.300 -0.629 0.000 1.099 65 R HN 0.035 nan 8.270 nan 0.000 0.459 66 P HA 0.058 nan 4.420 nan 0.000 0.272 66 P C -0.313 177.026 177.300 0.065 0.000 1.230 66 P CA -0.332 62.872 63.100 0.173 0.000 0.788 66 P CB 0.705 32.575 31.700 0.284 0.000 0.949 67 L N 1.709 122.975 121.223 0.072 0.000 2.615 67 L HA -0.010 4.315 4.340 -0.024 0.000 0.271 67 L C 1.502 178.394 176.870 0.036 0.000 1.183 67 L CA -0.004 54.862 54.840 0.043 0.000 0.933 67 L CB -0.521 41.581 42.059 0.072 0.000 1.199 67 L HN 0.443 nan 8.230 nan 0.000 0.487 68 K N 2.473 122.881 120.400 0.013 0.000 2.436 68 K HA 0.271 4.577 4.320 -0.024 0.000 0.275 68 K C 0.974 177.570 176.600 -0.008 0.000 0.999 68 K CA 0.141 56.432 56.287 0.008 0.000 0.980 68 K CB 0.464 32.964 32.500 -0.002 0.000 0.919 68 K HN 0.757 nan 8.250 nan 0.000 0.484 69 G N 1.760 110.560 108.800 -0.000 0.000 2.162 69 G HA2 -0.315 3.631 3.960 -0.024 0.000 0.260 69 G HA3 -0.315 3.631 3.960 -0.024 0.000 0.260 69 G C -0.275 174.614 174.900 -0.018 0.000 0.976 69 G CA 0.516 45.608 45.100 -0.014 0.000 0.655 69 G HN 0.678 nan 8.290 nan 0.000 0.533 70 R N -0.912 119.587 120.500 -0.003 0.000 2.750 70 R HA 0.674 4.999 4.340 -0.024 0.000 0.281 70 R C 0.046 176.376 176.300 0.049 0.000 0.972 70 R CA -1.021 55.082 56.100 0.005 0.000 0.912 70 R CB 1.523 31.809 30.300 -0.023 0.000 1.187 70 R HN 0.176 nan 8.270 nan 0.000 0.464 71 I N 2.533 123.133 120.570 0.049 0.000 2.396 71 I HA 0.116 4.272 4.170 -0.024 0.000 0.289 71 I C -0.369 175.807 176.117 0.098 0.000 1.056 71 I CA -0.215 61.134 61.300 0.081 0.000 1.365 71 I CB 0.597 38.604 38.000 0.012 0.000 1.407 71 I HN 0.412 nan 8.210 nan 0.000 0.509 72 N N 7.345 126.149 118.700 0.174 0.000 2.438 72 N HA 0.633 5.359 4.740 -0.024 0.000 0.282 72 N C -1.009 174.599 175.510 0.163 0.000 1.037 72 N CA -0.449 52.710 53.050 0.181 0.000 0.942 72 N CB 1.737 40.390 38.487 0.276 0.000 1.136 72 N HN 0.473 nan 8.380 nan 0.000 0.481 73 L N 1.904 123.178 121.223 0.084 0.000 2.410 73 L HA 0.618 4.944 4.340 -0.024 0.000 0.270 73 L C -1.454 175.397 176.870 -0.031 0.000 0.983 73 L CA -0.821 54.044 54.840 0.041 0.000 0.822 73 L CB 1.442 43.499 42.059 -0.003 0.000 1.285 73 L HN 0.196 nan 8.230 nan 0.000 0.409 74 V N 5.667 125.510 119.914 -0.119 0.000 2.427 74 V HA 0.418 4.524 4.120 -0.024 0.000 0.286 74 V C 0.009 176.037 176.094 -0.110 0.000 1.034 74 V CA -0.500 61.697 62.300 -0.172 0.000 0.893 74 V CB 1.680 33.260 31.823 -0.405 0.000 0.982 74 V HN 0.586 nan 8.190 nan 0.000 0.452 75 L N 4.117 125.292 121.223 -0.080 0.000 2.282 75 L HA 0.741 5.066 4.340 -0.024 0.000 0.288 75 L C 0.026 176.864 176.870 -0.053 0.000 1.033 75 L CA 0.164 54.971 54.840 -0.055 0.000 0.807 75 L CB 1.598 43.634 42.059 -0.039 0.000 1.209 75 L HN 0.764 nan 8.230 nan 0.000 0.423 76 S N 2.253 117.927 115.700 -0.043 0.000 2.558 76 S HA 0.410 4.866 4.470 -0.024 0.000 0.277 76 S C -0.065 174.525 174.600 -0.017 0.000 1.143 76 S CA -0.688 57.495 58.200 -0.027 0.000 0.865 76 S CB 1.630 64.808 63.200 -0.036 0.000 1.102 76 S HN 0.723 nan 8.310 nan 0.000 0.454 77 R N 1.250 121.748 120.500 -0.003 0.000 2.282 77 R HA 0.233 4.558 4.340 -0.024 0.000 0.195 77 R C 2.046 178.348 176.300 0.005 0.000 0.909 77 R CA 0.879 56.980 56.100 0.000 0.000 1.039 77 R CB -0.036 30.266 30.300 0.005 0.000 1.015 77 R HN 0.753 nan 8.270 nan 0.000 0.513 78 E N 1.479 121.685 120.200 0.011 0.000 2.140 78 E HA 0.095 4.430 4.350 -0.024 0.000 0.191 78 E C 0.866 177.478 176.600 0.019 0.000 0.973 78 E CA 0.373 56.785 56.400 0.020 0.000 0.829 78 E CB -0.168 29.552 29.700 0.033 0.000 0.781 78 E HN 0.139 nan 8.360 nan 0.000 0.466 79 L N 1.097 122.330 121.223 0.016 0.000 2.453 79 L HA 0.179 4.505 4.340 -0.024 0.000 0.272 79 L C 1.316 178.181 176.870 -0.007 0.000 1.182 79 L CA 0.009 54.855 54.840 0.010 0.000 0.858 79 L CB 1.007 43.058 42.059 -0.013 0.000 1.120 79 L HN 0.216 nan 8.230 nan 0.000 0.474 80 K N 1.659 122.056 120.400 -0.004 0.000 2.314 80 K HA 0.093 4.399 4.320 -0.024 0.000 0.198 80 K C 0.530 177.116 176.600 -0.024 0.000 1.045 80 K CA 0.724 57.005 56.287 -0.011 0.000 0.988 80 K CB 0.326 32.823 32.500 -0.004 0.000 0.783 80 K HN 0.749 nan 8.250 nan 0.000 0.484 81 E N 1.570 121.749 120.200 -0.035 0.000 2.412 81 E HA 0.343 4.678 4.350 -0.024 0.000 0.279 81 E C -3.058 173.487 176.600 -0.092 0.000 0.984 81 E CA -2.270 54.097 56.400 -0.055 0.000 0.788 81 E CB 0.856 30.531 29.700 -0.043 0.000 1.277 81 E HN -0.223 nan 8.360 nan 0.000 0.455 82 P HA 0.217 nan 4.420 nan 0.000 0.266 82 P C -2.276 174.891 177.300 -0.222 0.000 1.195 82 P CA -0.638 62.330 63.100 -0.219 0.000 0.768 82 P CB 0.005 31.564 31.700 -0.235 0.000 0.838 83 P HA 0.017 nan 4.420 nan 0.000 0.270 83 P C -0.286 176.960 177.300 -0.090 0.000 1.223 83 P CA -0.202 62.777 63.100 -0.202 0.000 0.785 83 P CB 0.458 31.886 31.700 -0.453 0.000 0.923 84 Q N 0.327 120.197 119.800 0.118 0.000 2.262 84 Q HA 0.194 4.519 4.340 -0.024 0.000 0.298 84 Q C 1.072 177.238 176.000 0.277 0.000 1.083 84 Q CA 1.417 57.311 55.803 0.152 0.000 0.962 84 Q CB -0.669 28.172 28.738 0.172 0.000 1.104 84 Q HN 0.849 nan 8.270 nan 0.000 0.376 85 G N 2.120 111.032 108.800 0.186 0.000 2.259 85 G HA2 -0.233 3.712 3.960 -0.024 0.000 0.217 85 G HA3 -0.233 3.712 3.960 -0.024 0.000 0.217 85 G C -0.081 174.956 174.900 0.228 0.000 1.001 85 G CA -0.142 45.127 45.100 0.283 0.000 0.627 85 G HN 0.953 nan 8.290 nan 0.000 0.501 86 A N -0.780 122.006 122.820 -0.056 0.000 2.312 86 A HA 0.822 5.128 4.320 -0.024 0.000 0.328 86 A C 0.538 177.981 177.584 -0.234 0.000 1.158 86 A CA 1.134 53.003 52.037 -0.279 0.000 0.821 86 A CB 0.738 19.231 19.000 -0.845 0.000 1.170 86 A HN 1.842 nan 8.150 nan 0.000 0.490 87 H N 0.389 119.308 119.070 -0.251 0.000 2.874 87 H HA 0.590 5.131 4.556 -0.024 0.000 0.264 87 H C -0.671 174.224 175.328 -0.722 0.000 1.007 87 H CA 0.321 56.088 56.048 -0.469 0.000 1.207 87 H CB 0.210 29.632 29.762 -0.567 0.000 1.487 87 H HN 0.600 nan 8.280 nan 0.000 0.505 88 F N 0.164 120.040 119.950 -0.123 0.000 2.529 88 F HA 0.590 5.113 4.527 -0.007 0.000 0.320 88 F C -0.593 175.116 175.800 -0.153 0.000 1.118 88 F CA -1.506 56.428 58.000 -0.110 0.000 0.915 88 F CB 2.436 41.389 39.000 -0.078 0.000 1.161 88 F HN 0.219 nan 8.300 nan 0.000 0.445 89 L N 2.575 123.823 121.223 0.042 0.000 2.409 89 L HA 0.795 5.121 4.340 -0.024 0.000 0.272 89 L C -0.892 175.980 176.870 0.003 0.000 0.980 89 L CA 0.004 54.825 54.840 -0.032 0.000 0.826 89 L CB 1.884 43.892 42.059 -0.084 0.000 1.268 89 L HN 0.522 nan 8.230 nan 0.000 0.407 90 S N 2.180 117.872 115.700 -0.013 0.000 2.599 90 S HA 0.504 4.959 4.470 -0.024 0.000 0.294 90 S C 0.781 175.371 174.600 -0.016 0.000 1.094 90 S CA -0.784 57.412 58.200 -0.007 0.000 0.931 90 S CB 2.208 65.404 63.200 -0.007 0.000 1.093 90 S HN 0.522 nan 8.310 nan 0.000 0.488 91 R N 0.667 121.162 120.500 -0.009 0.000 2.200 91 R HA 0.257 4.582 4.340 -0.024 0.000 0.208 91 R C 0.854 177.152 176.300 -0.004 0.000 1.033 91 R CA 0.773 56.869 56.100 -0.007 0.000 1.000 91 R CB -0.517 29.782 30.300 -0.002 0.000 0.906 91 R HN 0.870 nan 8.270 nan 0.000 0.462 92 S N -2.226 113.472 115.700 -0.003 0.000 2.588 92 S HA 0.331 4.787 4.470 -0.024 0.000 0.269 92 S C 0.372 174.971 174.600 -0.001 0.000 1.157 92 S CA -0.718 57.483 58.200 0.002 0.000 0.824 92 S CB 1.131 64.338 63.200 0.012 0.000 1.126 92 S HN 0.022 nan 8.310 nan 0.000 0.464 93 L N 1.270 122.495 121.223 0.002 0.000 2.012 93 L HA 0.002 4.327 4.340 -0.024 0.000 0.210 93 L C 1.749 178.617 176.870 -0.003 0.000 1.073 93 L CA 2.353 57.187 54.840 -0.011 0.000 0.748 93 L CB -1.050 41.004 42.059 -0.008 0.000 0.891 93 L HN 0.851 nan 8.230 nan 0.000 0.431 94 D N -0.291 120.131 120.400 0.037 0.000 2.123 94 D HA -0.182 4.444 4.640 -0.024 0.000 0.196 94 D C 1.832 178.146 176.300 0.024 0.000 0.992 94 D CA 1.381 55.415 54.000 0.057 0.000 0.833 94 D CB -0.232 40.615 40.800 0.078 0.000 0.954 94 D HN 0.418 nan 8.370 nan 0.000 0.455 95 D N 0.091 120.498 120.400 0.012 0.000 2.123 95 D HA -0.116 4.510 4.640 -0.024 0.000 0.196 95 D C 1.972 178.265 176.300 -0.012 0.000 0.992 95 D CA 1.388 55.390 54.000 0.002 0.000 0.833 95 D CB -0.341 40.461 40.800 0.003 0.000 0.954 95 D HN 0.167 nan 8.370 nan 0.000 0.455 96 A N 0.388 123.194 122.820 -0.024 0.000 1.902 96 A HA -0.105 4.200 4.320 -0.024 0.000 0.217 96 A C 2.372 179.916 177.584 -0.067 0.000 1.181 96 A CA 0.891 52.898 52.037 -0.050 0.000 0.623 96 A CB -0.729 18.237 19.000 -0.055 0.000 0.818 96 A HN 0.223 nan 8.150 nan 0.000 0.443 97 L N -0.691 120.499 121.223 -0.055 0.000 2.093 97 L HA -0.174 4.151 4.340 -0.024 0.000 0.208 97 L C 2.796 179.645 176.870 -0.036 0.000 1.085 97 L CA 1.447 56.253 54.840 -0.057 0.000 0.755 97 L CB -0.484 41.542 42.059 -0.055 0.000 0.904 97 L HN 0.257 nan 8.230 nan 0.000 0.435 98 K N -0.055 120.335 120.400 -0.018 0.000 2.097 98 K HA -0.160 4.145 4.320 -0.024 0.000 0.206 98 K C 1.942 178.527 176.600 -0.024 0.000 1.049 98 K CA 1.110 57.391 56.287 -0.011 0.000 0.933 98 K CB -0.738 31.763 32.500 0.000 0.000 0.717 98 K HN 0.174 nan 8.250 nan 0.000 0.442 99 L N 1.472 122.671 121.223 -0.039 0.000 2.083 99 L HA -0.138 4.188 4.340 -0.024 0.000 0.209 99 L C 2.533 179.350 176.870 -0.088 0.000 1.083 99 L CA 2.485 57.292 54.840 -0.055 0.000 0.752 99 L CB -1.068 40.948 42.059 -0.071 0.000 0.899 99 L HN 0.565 nan 8.230 nan 0.000 0.433 100 T N -3.839 110.653 114.554 -0.103 0.000 3.051 100 T HA -0.047 4.288 4.350 -0.024 0.000 0.269 100 T C 1.549 176.210 174.700 -0.064 0.000 1.127 100 T CA 1.154 63.190 62.100 -0.107 0.000 1.107 100 T CB -0.603 68.202 68.868 -0.105 0.000 0.898 100 T HN 0.489 nan 8.240 nan 0.000 0.517 101 E N 0.498 120.673 120.200 -0.043 0.000 2.479 101 E HA 0.226 4.561 4.350 -0.024 0.000 0.193 101 E C 0.879 177.468 176.600 -0.018 0.000 1.049 101 E CA -0.121 56.264 56.400 -0.025 0.000 0.870 101 E CB -0.336 29.355 29.700 -0.014 0.000 0.944 101 E HN 0.818 nan 8.360 nan 0.000 0.492 102 Q N -0.445 119.342 119.800 -0.022 0.000 2.221 102 Q HA 0.276 4.601 4.340 -0.024 0.000 0.242 102 Q C -1.723 174.275 176.000 -0.004 0.000 0.940 102 Q CA -2.117 53.682 55.803 -0.007 0.000 0.896 102 Q CB 1.653 30.392 28.738 0.002 0.000 1.226 102 Q HN -0.005 nan 8.270 nan 0.000 0.463 103 P HA -0.287 nan 4.420 nan 0.000 0.215 103 P C 0.876 178.188 177.300 0.020 0.000 1.163 103 P CA 1.492 64.600 63.100 0.013 0.000 0.894 103 P CB 0.218 31.928 31.700 0.017 0.000 0.791 104 E N -0.869 119.356 120.200 0.040 0.000 2.114 104 E HA -0.194 4.141 4.350 -0.024 0.000 0.199 104 E C 1.708 178.331 176.600 0.039 0.000 1.008 104 E CA 1.226 57.669 56.400 0.072 0.000 0.810 104 E CB -0.401 29.391 29.700 0.153 0.000 0.739 104 E HN 0.176 nan 8.360 nan 0.000 0.456 105 L N -1.144 120.069 121.223 -0.017 0.000 2.537 105 L HA 0.251 4.576 4.340 -0.024 0.000 0.224 105 L C 2.401 179.239 176.870 -0.054 0.000 1.065 105 L CA 0.433 55.227 54.840 -0.076 0.000 0.860 105 L CB -0.134 41.812 42.059 -0.189 0.000 1.086 105 L HN 0.142 nan 8.230 nan 0.000 0.482 106 A N 0.991 123.790 122.820 -0.035 0.000 1.940 106 A HA -0.294 4.012 4.320 -0.024 0.000 0.221 106 A C 1.569 179.140 177.584 -0.021 0.000 1.190 106 A CA 2.587 54.608 52.037 -0.027 0.000 0.647 106 A CB -0.657 18.334 19.000 -0.015 0.000 0.821 106 A HN 0.519 nan 8.150 nan 0.000 0.457 107 N N -1.925 116.767 118.700 -0.013 0.000 2.275 107 N HA 0.205 4.930 4.740 -0.024 0.000 0.236 107 N C 0.841 176.346 175.510 -0.007 0.000 1.154 107 N CA -0.033 53.012 53.050 -0.008 0.000 0.866 107 N CB 0.426 38.912 38.487 -0.002 0.000 1.093 107 N HN 0.462 nan 8.380 nan 0.000 0.515 108 K N -0.773 119.619 120.400 -0.014 0.000 2.399 108 K HA 0.243 4.548 4.320 -0.024 0.000 0.196 108 K C -0.252 176.336 176.600 -0.019 0.000 1.103 108 K CA 0.275 56.555 56.287 -0.011 0.000 0.986 108 K CB 1.339 33.835 32.500 -0.006 0.000 0.952 108 K HN -0.086 nan 8.250 nan 0.000 0.541 109 V N 2.284 122.177 119.914 -0.034 0.000 2.427 109 V HA 0.046 4.152 4.120 -0.024 0.000 0.286 109 V C 0.231 176.310 176.094 -0.026 0.000 1.034 109 V CA -0.191 62.086 62.300 -0.039 0.000 0.893 109 V CB 1.515 33.295 31.823 -0.071 0.000 0.982 109 V HN 0.125 nan 8.190 nan 0.000 0.452 110 D N 3.697 124.090 120.400 -0.013 0.000 2.525 110 D HA 0.243 4.869 4.640 -0.024 0.000 0.261 110 D C 0.746 177.031 176.300 -0.024 0.000 1.379 110 D CA 0.301 54.295 54.000 -0.009 0.000 1.074 110 D CB 0.185 40.991 40.800 0.009 0.000 0.939 110 D HN 0.435 nan 8.370 nan 0.000 0.272 111 M N 0.678 120.274 119.600 -0.008 0.000 2.240 111 M HA 0.283 4.749 4.480 -0.024 0.000 0.333 111 M C -0.508 175.735 176.300 -0.094 0.000 1.110 111 M CA -0.459 54.788 55.300 -0.087 0.000 1.173 111 M CB 1.878 34.428 32.600 -0.084 0.000 1.458 111 M HN -0.112 nan 8.290 nan 0.000 0.458 112 V N 1.733 121.517 119.914 -0.217 0.000 2.398 112 V HA 0.304 4.410 4.120 -0.024 0.000 0.286 112 V C -1.256 174.656 176.094 -0.302 0.000 1.026 112 V CA -0.487 61.718 62.300 -0.158 0.000 0.868 112 V CB 1.023 32.759 31.823 -0.144 0.000 0.982 112 V HN 0.757 nan 8.190 nan 0.000 0.443 113 W N 4.997 126.261 121.300 -0.061 0.000 2.361 113 W HA 0.666 5.332 4.660 0.009 0.000 0.314 113 W C -0.476 176.048 176.519 0.007 0.000 1.041 113 W CA -0.511 56.809 57.345 -0.042 0.000 1.241 113 W CB 1.421 30.808 29.460 -0.121 0.000 1.279 113 W HN 0.337 nan 8.180 nan 0.000 0.436 114 I N 4.476 125.191 120.570 0.241 0.000 2.352 114 I HA 0.069 4.225 4.170 -0.024 0.000 0.290 114 I C 0.966 177.267 176.117 0.307 0.000 1.036 114 I CA -0.149 61.266 61.300 0.190 0.000 1.336 114 I CB 1.067 39.150 38.000 0.138 0.000 1.407 114 I HN 0.428 nan 8.210 nan 0.000 0.497 115 V N 3.184 123.217 119.914 0.198 0.000 3.276 115 V HA 0.837 4.943 4.120 -0.024 0.000 0.319 115 V C 0.513 176.693 176.094 0.142 0.000 1.427 115 V CA 0.327 62.819 62.300 0.320 0.000 1.102 115 V CB -0.526 31.556 31.823 0.432 0.000 1.020 115 V HN 1.012 nan 8.190 nan 0.000 0.456 116 G N -1.078 107.547 108.800 -0.292 0.000 2.355 116 G HA2 0.431 4.376 3.960 -0.024 0.000 0.619 116 G HA3 0.431 4.376 3.960 -0.024 0.000 0.619 116 G C -0.123 174.592 174.900 -0.308 0.000 1.337 116 G CA -0.131 44.665 45.100 -0.506 0.000 0.993 116 G HN 0.999 nan 8.290 nan 0.000 0.599 117 G N -0.956 107.723 108.800 -0.202 0.000 2.849 117 G HA2 0.582 4.528 3.960 -0.024 0.000 0.174 117 G HA3 0.582 4.528 3.960 -0.024 0.000 0.174 117 G C 1.574 176.446 174.900 -0.045 0.000 1.370 117 G CA 1.212 46.254 45.100 -0.097 0.000 1.040 117 G HN 1.448 nan 8.290 nan 0.000 0.582 118 S N 0.211 116.010 115.700 0.166 0.000 2.368 118 S HA -0.243 4.212 4.470 -0.024 0.000 0.226 118 S C 2.753 177.443 174.600 0.149 0.000 1.044 118 S CA 2.501 60.849 58.200 0.247 0.000 1.062 118 S CB -0.602 62.708 63.200 0.184 0.000 0.931 118 S HN 0.794 nan 8.310 nan 0.000 0.440 119 S N 1.041 116.783 115.700 0.069 0.000 2.428 119 S HA 0.004 4.460 4.470 -0.024 0.000 0.230 119 S C 1.924 176.539 174.600 0.025 0.000 1.014 119 S CA 0.878 59.106 58.200 0.046 0.000 0.957 119 S CB -0.527 62.694 63.200 0.034 0.000 0.784 119 S HN 0.398 nan 8.310 nan 0.000 0.499 120 V N 0.322 120.218 119.914 -0.030 0.000 2.488 120 V HA -0.025 4.080 4.120 -0.024 0.000 0.246 120 V C 2.008 178.095 176.094 -0.012 0.000 1.046 120 V CA 1.171 63.436 62.300 -0.058 0.000 1.053 120 V CB -1.048 30.714 31.823 -0.102 0.000 0.679 120 V HN 0.452 nan 8.190 nan 0.000 0.458 121 Y N 1.384 121.739 120.300 0.091 0.000 2.128 121 Y HA -0.164 4.368 4.550 -0.029 0.000 0.284 121 Y C 2.616 178.512 175.900 -0.007 0.000 1.154 121 Y CA 2.319 60.471 58.100 0.086 0.000 1.149 121 Y CB -0.890 37.646 38.460 0.127 0.000 0.976 121 Y HN 0.255 nan 8.280 nan 0.000 0.505 122 K N 0.209 120.683 120.400 0.123 0.000 2.032 122 K HA -0.201 4.105 4.320 -0.024 0.000 0.209 122 K C 1.994 178.633 176.600 0.066 0.000 1.048 122 K CA 1.860 58.173 56.287 0.044 0.000 0.927 122 K CB -0.218 32.298 32.500 0.027 0.000 0.712 122 K HN 0.391 nan 8.250 nan 0.000 0.441 123 E N 0.158 120.399 120.200 0.069 0.000 2.070 123 E HA -0.246 4.089 4.350 -0.024 0.000 0.197 123 E C 2.099 178.763 176.600 0.108 0.000 1.004 123 E CA 1.272 57.717 56.400 0.075 0.000 0.805 123 E CB -0.197 29.534 29.700 0.052 0.000 0.744 123 E HN 0.378 nan 8.360 nan 0.000 0.451 124 A N 1.074 123.959 122.820 0.109 0.000 1.902 124 A HA -0.167 4.138 4.320 -0.024 0.000 0.217 124 A C 2.150 179.833 177.584 0.164 0.000 1.181 124 A CA 1.448 53.555 52.037 0.117 0.000 0.623 124 A CB -0.441 18.641 19.000 0.136 0.000 0.818 124 A HN 0.135 nan 8.150 nan 0.000 0.443 125 M N -0.195 119.500 119.600 0.159 0.000 2.394 125 M HA -0.058 4.408 4.480 -0.024 0.000 0.264 125 M C 1.035 177.425 176.300 0.150 0.000 1.073 125 M CA 0.754 56.161 55.300 0.177 0.000 1.111 125 M CB -0.225 32.440 32.600 0.108 0.000 1.401 125 M HN 0.306 nan 8.290 nan 0.000 0.448 126 N N -0.705 118.066 118.700 0.119 0.000 2.467 126 N HA -0.043 4.682 4.740 -0.024 0.000 0.184 126 N C 0.189 175.754 175.510 0.091 0.000 1.106 126 N CA 0.438 53.540 53.050 0.087 0.000 0.892 126 N CB -0.186 38.337 38.487 0.061 0.000 0.969 126 N HN 0.344 nan 8.380 nan 0.000 0.454 127 H N 2.057 121.150 119.070 0.038 0.000 2.690 127 H HA 0.188 4.731 4.556 -0.021 0.000 0.314 127 H C -2.272 173.068 175.328 0.019 0.000 1.069 127 H CA -1.536 54.527 56.048 0.025 0.000 1.436 127 H CB 1.060 30.838 29.762 0.026 0.000 1.462 127 H HN -0.045 nan 8.280 nan 0.000 0.511 128 P HA 0.257 nan 4.420 nan 0.000 0.271 128 P C 0.026 177.347 177.300 0.035 0.000 1.218 128 P CA 0.290 63.337 63.100 -0.089 0.000 0.780 128 P CB 0.897 32.509 31.700 -0.146 0.000 0.901 129 G N 0.125 108.960 108.800 0.057 0.000 2.343 129 G HA2 -0.035 3.910 3.960 -0.024 0.000 0.562 129 G HA3 -0.035 3.910 3.960 -0.024 0.000 0.562 129 G C -1.465 173.515 174.900 0.134 0.000 1.269 129 G CA -0.835 44.326 45.100 0.102 0.000 1.011 129 G HN 0.719 nan 8.290 nan 0.000 0.498 130 H N -0.365 118.718 119.070 0.022 0.000 2.848 130 H HA 0.670 5.205 4.556 -0.036 0.000 0.317 130 H C -0.378 174.963 175.328 0.021 0.000 1.046 130 H CA 0.089 56.142 56.048 0.008 0.000 1.470 130 H CB 1.015 30.782 29.762 0.009 0.000 1.483 130 H HN 0.842 nan 8.280 nan 0.000 0.548 131 L N 5.089 126.293 121.223 -0.032 0.000 2.438 131 L HA 0.413 4.739 4.340 -0.024 0.000 0.270 131 L C -1.281 175.554 176.870 -0.058 0.000 0.972 131 L CA -0.500 54.297 54.840 -0.072 0.000 0.831 131 L CB 1.502 43.617 42.059 0.093 0.000 1.273 131 L HN 0.601 nan 8.230 nan 0.000 0.405 132 K N 5.583 125.909 120.400 -0.122 0.000 2.182 132 K HA 0.662 4.967 4.320 -0.024 0.000 0.262 132 K C -1.391 175.240 176.600 0.051 0.000 0.957 132 K CA -0.659 55.591 56.287 -0.062 0.000 0.842 132 K CB 1.785 34.206 32.500 -0.132 0.000 1.099 132 K HN 0.541 nan 8.250 nan 0.000 0.438 133 L N 3.810 125.056 121.223 0.038 0.000 2.298 133 L HA 0.441 4.766 4.340 -0.024 0.000 0.284 133 L C -0.790 176.054 176.870 -0.043 0.000 1.013 133 L CA -0.719 54.189 54.840 0.114 0.000 0.824 133 L CB 0.502 42.630 42.059 0.115 0.000 1.221 133 L HN 0.465 nan 8.230 nan 0.000 0.418 134 F N 3.210 123.256 119.950 0.160 0.000 2.335 134 F HA 0.369 4.876 4.527 -0.033 0.000 0.365 134 F C 0.128 176.032 175.800 0.172 0.000 1.122 134 F CA -0.692 57.414 58.000 0.176 0.000 1.151 134 F CB 1.313 40.467 39.000 0.258 0.000 1.282 134 F HN 0.092 nan 8.300 nan 0.000 0.513 135 V N 2.770 122.823 119.914 0.231 0.000 2.357 135 V HA 0.298 4.404 4.120 -0.024 0.000 0.284 135 V C 0.048 176.241 176.094 0.164 0.000 1.018 135 V CA -0.716 61.645 62.300 0.101 0.000 0.841 135 V CB 1.510 33.368 31.823 0.058 0.000 0.991 135 V HN 0.633 nan 8.190 nan 0.000 0.437 136 T N 5.998 120.629 114.554 0.128 0.000 2.728 136 T HA 0.331 4.667 4.350 -0.024 0.000 0.296 136 T C 0.244 174.886 174.700 -0.096 0.000 0.940 136 T CA -0.551 61.581 62.100 0.054 0.000 1.013 136 T CB 0.193 69.074 68.868 0.022 0.000 0.912 136 T HN 0.385 nan 8.240 nan 0.000 0.484 137 R N 3.582 124.031 120.500 -0.085 0.000 2.220 137 R HA 0.263 4.589 4.340 -0.024 0.000 0.340 137 R C -0.076 176.136 176.300 -0.146 0.000 1.076 137 R CA -0.600 55.443 56.100 -0.095 0.000 0.920 137 R CB 0.209 30.486 30.300 -0.037 0.000 1.062 137 R HN 0.537 nan 8.270 nan 0.000 0.469 138 I N 5.010 125.425 120.570 -0.258 0.000 2.436 138 I HA 0.061 4.217 4.170 -0.024 0.000 0.289 138 I C 1.320 177.374 176.117 -0.106 0.000 1.083 138 I CA -0.035 61.080 61.300 -0.309 0.000 1.372 138 I CB 0.524 38.058 38.000 -0.776 0.000 1.408 138 I HN 0.447 nan 8.210 nan 0.000 0.516 139 M N 6.143 125.715 119.600 -0.046 0.000 2.729 139 M HA 0.147 4.613 4.480 -0.024 0.000 0.229 139 M C 0.114 176.411 176.300 -0.005 0.000 1.280 139 M CA 0.404 55.690 55.300 -0.024 0.000 1.012 139 M CB -0.240 32.335 32.600 -0.041 0.000 1.603 139 M HN 0.552 nan 8.290 nan 0.000 0.452 140 Q N -0.636 119.180 119.800 0.027 0.000 2.511 140 Q HA 0.299 4.624 4.340 -0.024 0.000 0.289 140 Q C -1.317 174.674 176.000 -0.016 0.000 1.021 140 Q CA -1.046 54.735 55.803 -0.037 0.000 0.785 140 Q CB 2.362 31.023 28.738 -0.128 0.000 1.472 140 Q HN 0.099 nan 8.270 nan 0.000 0.411 141 D N 0.970 121.304 120.400 -0.110 0.000 2.350 141 D HA 0.348 4.974 4.640 -0.024 0.000 0.249 141 D C -0.976 175.178 176.300 -0.243 0.000 1.119 141 D CA 0.702 54.676 54.000 -0.042 0.000 0.886 141 D CB 0.516 41.297 40.800 -0.031 0.000 1.195 141 D HN 0.194 nan 8.370 nan 0.000 0.437 142 F N 0.239 120.281 119.950 0.154 0.000 2.565 142 F HA 0.140 4.653 4.527 -0.023 0.000 0.313 142 F C 0.737 176.612 175.800 0.124 0.000 1.091 142 F CA -1.055 57.042 58.000 0.163 0.000 0.915 142 F CB 1.628 40.797 39.000 0.283 0.000 1.208 142 F HN 0.155 nan 8.300 nan 0.000 0.453 143 E N 2.097 122.450 120.200 0.255 0.000 2.415 143 E HA 0.303 4.639 4.350 -0.024 0.000 0.260 143 E C -1.034 175.630 176.600 0.105 0.000 1.016 143 E CA 0.326 56.822 56.400 0.161 0.000 0.924 143 E CB 0.498 30.265 29.700 0.113 0.000 0.961 143 E HN 0.601 nan 8.360 nan 0.000 0.459 144 S N 3.726 119.454 115.700 0.047 0.000 2.569 144 S HA 0.238 4.694 4.470 -0.024 0.000 0.280 144 S C -0.614 173.871 174.600 -0.191 0.000 1.111 144 S CA -0.908 57.188 58.200 -0.175 0.000 0.887 144 S CB 1.622 64.570 63.200 -0.421 0.000 1.095 144 S HN 0.597 nan 8.310 nan 0.000 0.476 145 D N 1.175 121.424 120.400 -0.252 0.000 2.454 145 D HA 0.139 4.764 4.640 -0.024 0.000 0.219 145 D C 0.518 176.754 176.300 -0.106 0.000 1.081 145 D CA 0.750 54.706 54.000 -0.074 0.000 0.867 145 D CB 0.662 41.444 40.800 -0.031 0.000 1.054 145 D HN 0.664 nan 8.370 nan 0.000 0.500 146 T N -1.727 112.576 114.554 -0.418 0.000 2.906 146 T HA 0.700 5.035 4.350 -0.024 0.000 0.295 146 T C -0.719 173.652 174.700 -0.548 0.000 1.061 146 T CA -0.784 61.177 62.100 -0.232 0.000 1.000 146 T CB 1.873 70.719 68.868 -0.038 0.000 1.103 146 T HN -0.206 nan 8.240 nan 0.000 0.486 147 F N 0.340 120.370 119.950 0.132 0.000 2.599 147 F HA 0.650 5.162 4.527 -0.025 0.000 0.311 147 F C -0.510 175.412 175.800 0.203 0.000 1.076 147 F CA -1.501 56.597 58.000 0.163 0.000 0.937 147 F CB 1.692 40.761 39.000 0.115 0.000 1.282 147 F HN 0.666 nan 8.300 nan 0.000 0.460 148 F N 3.876 123.967 119.950 0.235 0.000 2.412 148 F HA 0.506 5.016 4.527 -0.029 0.000 0.348 148 F C -2.161 173.691 175.800 0.087 0.000 1.102 148 F CA -2.640 55.421 58.000 0.102 0.000 1.196 148 F CB 0.579 39.569 39.000 -0.016 0.000 1.144 148 F HN 0.175 nan 8.300 nan 0.000 0.541 149 P HA 0.006 nan 4.420 nan 0.000 0.268 149 P C -0.856 176.251 177.300 -0.321 0.000 1.208 149 P CA -0.059 62.802 63.100 -0.398 0.000 0.777 149 P CB 0.422 31.829 31.700 -0.488 0.000 0.875 150 E N 1.195 121.301 120.200 -0.156 0.000 2.398 150 E HA 0.110 4.446 4.350 -0.024 0.000 0.263 150 E C 0.165 176.659 176.600 -0.176 0.000 1.046 150 E CA 0.091 56.429 56.400 -0.103 0.000 0.908 150 E CB 0.357 30.021 29.700 -0.060 0.000 0.963 150 E HN 0.344 nan 8.360 nan 0.000 0.431 151 I N 2.241 122.698 120.570 -0.189 0.000 2.312 151 I HA -0.011 4.145 4.170 -0.024 0.000 0.291 151 I C 0.524 176.550 176.117 -0.152 0.000 1.031 151 I CA -0.536 60.564 61.300 -0.334 0.000 1.293 151 I CB 0.604 38.251 38.000 -0.588 0.000 1.403 151 I HN 0.212 nan 8.210 nan 0.000 0.484 152 D N 7.556 127.947 120.400 -0.015 0.000 2.367 152 D HA 0.054 4.679 4.640 -0.024 0.000 0.255 152 D C 0.812 177.223 176.300 0.185 0.000 1.300 152 D CA 0.178 54.245 54.000 0.113 0.000 0.959 152 D CB 0.704 41.604 40.800 0.166 0.000 1.064 152 D HN 0.467 nan 8.370 nan 0.000 0.509 153 L N 2.806 124.096 121.223 0.111 0.000 2.650 153 L HA 0.008 4.334 4.340 -0.024 0.000 0.235 153 L C 1.475 178.415 176.870 0.117 0.000 1.149 153 L CA 0.284 55.207 54.840 0.139 0.000 0.887 153 L CB -0.012 42.115 42.059 0.113 0.000 1.021 153 L HN 0.288 nan 8.230 nan 0.000 0.441 154 E N 0.100 120.359 120.200 0.097 0.000 2.442 154 E HA -0.087 4.248 4.350 -0.024 0.000 0.195 154 E C 1.666 178.301 176.600 0.060 0.000 1.030 154 E CA 0.522 56.962 56.400 0.067 0.000 0.869 154 E CB 0.443 30.172 29.700 0.048 0.000 0.857 154 E HN 0.466 nan 8.360 nan 0.000 0.505 155 K N -1.064 119.387 120.400 0.086 0.000 2.485 155 K HA 0.071 4.376 4.320 -0.024 0.000 0.200 155 K C -0.068 176.504 176.600 -0.046 0.000 1.344 155 K CA -0.048 56.241 56.287 0.003 0.000 0.948 155 K CB 0.410 32.895 32.500 -0.026 0.000 1.454 155 K HN -0.108 nan 8.250 nan 0.000 0.502 156 Y N 2.445 122.784 120.300 0.066 0.000 2.304 156 Y HA 0.229 4.763 4.550 -0.027 0.000 0.327 156 Y C 0.065 176.055 175.900 0.150 0.000 1.209 156 Y CA -0.295 57.872 58.100 0.113 0.000 1.299 156 Y CB 0.910 39.433 38.460 0.104 0.000 1.249 156 Y HN -0.189 nan 8.280 nan 0.000 0.519 157 K N 3.021 123.610 120.400 0.315 0.000 2.244 157 K HA 0.317 4.622 4.320 -0.024 0.000 0.260 157 K C -1.098 175.652 176.600 0.251 0.000 0.951 157 K CA -1.050 55.378 56.287 0.235 0.000 0.826 157 K CB 2.278 34.857 32.500 0.132 0.000 1.108 157 K HN 0.513 nan 8.250 nan 0.000 0.433 158 L N 3.043 124.355 121.223 0.148 0.000 2.426 158 L HA 0.222 4.547 4.340 -0.024 0.000 0.271 158 L C -0.640 176.169 176.870 -0.102 0.000 1.169 158 L CA 0.230 54.958 54.840 -0.187 0.000 0.836 158 L CB 0.238 42.179 42.059 -0.197 0.000 1.112 158 L HN 0.517 nan 8.230 nan 0.000 0.465 159 L N 6.915 128.047 121.223 -0.151 0.000 2.387 159 L HA 0.429 4.754 4.340 -0.024 0.000 0.259 159 L C -2.115 174.766 176.870 0.018 0.000 1.050 159 L CA -1.714 53.130 54.840 0.006 0.000 0.922 159 L CB 0.784 42.931 42.059 0.147 0.000 1.280 159 L HN 0.545 nan 8.230 nan 0.000 0.449 160 P HA 0.040 nan 4.420 nan 0.000 0.269 160 P C 0.332 177.660 177.300 0.046 0.000 1.209 160 P CA 0.124 63.230 63.100 0.009 0.000 0.776 160 P CB 0.574 32.274 31.700 -0.000 0.000 0.876 161 E N -1.209 119.027 120.200 0.059 0.000 2.360 161 E HA -0.283 4.052 4.350 -0.024 0.000 0.238 161 E C -0.002 176.655 176.600 0.094 0.000 1.186 161 E CA 0.509 56.951 56.400 0.070 0.000 0.719 161 E CB -2.820 26.900 29.700 0.034 0.000 1.236 161 E HN 0.560 nan 8.360 nan 0.000 0.386 162 Y N 0.851 121.165 120.300 0.023 0.000 2.810 162 Y HA 0.212 4.743 4.550 -0.030 0.000 0.332 162 Y C -1.434 174.510 175.900 0.073 0.000 1.243 162 Y CA -1.097 57.028 58.100 0.042 0.000 1.537 162 Y CB 0.714 39.197 38.460 0.038 0.000 1.265 162 Y HN 0.134 nan 8.280 nan 0.000 0.572 163 P HA 0.140 nan 4.420 nan 0.000 0.271 163 P C 0.505 177.846 177.300 0.068 0.000 1.216 163 P CA 1.016 64.045 63.100 -0.119 0.000 0.771 163 P CB 1.034 32.607 31.700 -0.211 0.000 0.864 164 G N 1.272 110.134 108.800 0.102 0.000 2.179 164 G HA2 -0.191 3.754 3.960 -0.024 0.000 0.260 164 G HA3 -0.191 3.754 3.960 -0.024 0.000 0.260 164 G C -0.135 174.872 174.900 0.179 0.000 0.977 164 G CA 0.012 45.192 45.100 0.134 0.000 0.641 164 G HN 0.568 nan 8.290 nan 0.000 0.533 165 V N 2.166 122.224 119.914 0.240 0.000 2.448 165 V HA 0.528 4.634 4.120 -0.024 0.000 0.295 165 V C 0.963 177.170 176.094 0.189 0.000 1.025 165 V CA -0.934 61.492 62.300 0.210 0.000 0.859 165 V CB 1.694 33.704 31.823 0.313 0.000 0.988 165 V HN 0.344 nan 8.190 nan 0.000 0.431 166 L N 3.732 125.068 121.223 0.189 0.000 2.559 166 L HA 0.091 4.417 4.340 -0.024 0.000 0.274 166 L C 1.384 178.401 176.870 0.245 0.000 1.205 166 L CA 0.360 55.334 54.840 0.224 0.000 0.907 166 L CB 0.474 42.694 42.059 0.268 0.000 1.153 166 L HN 0.732 nan 8.230 nan 0.000 0.490 167 S N 0.052 115.835 115.700 0.138 0.000 2.470 167 S HA 0.005 4.461 4.470 -0.024 0.000 0.222 167 S C 0.400 175.022 174.600 0.036 0.000 1.024 167 S CA -0.036 58.221 58.200 0.094 0.000 0.931 167 S CB 0.049 63.288 63.200 0.065 0.000 0.791 167 S HN 0.657 nan 8.310 nan 0.000 0.513 168 D N 1.705 122.114 120.400 0.015 0.000 2.362 168 D HA 0.207 4.832 4.640 -0.024 0.000 0.242 168 D C 0.030 176.264 176.300 -0.110 0.000 1.132 168 D CA -0.113 53.864 54.000 -0.039 0.000 0.907 168 D CB 0.749 41.526 40.800 -0.037 0.000 1.195 168 D HN -0.091 nan 8.370 nan 0.000 0.429 169 V N 2.616 122.444 119.914 -0.142 0.000 2.673 169 V HA -0.051 4.054 4.120 -0.024 0.000 0.303 169 V C 0.699 176.602 176.094 -0.318 0.000 1.046 169 V CA 0.138 62.297 62.300 -0.234 0.000 1.126 169 V CB 0.497 32.210 31.823 -0.183 0.000 0.934 169 V HN 0.349 nan 8.190 nan 0.000 0.487 170 Q N 3.263 122.724 119.800 -0.566 0.000 2.241 170 Q HA 0.676 5.002 4.340 -0.024 0.000 0.262 170 Q C -0.488 175.045 176.000 -0.779 0.000 1.014 170 Q CA -0.574 54.773 55.803 -0.761 0.000 0.885 170 Q CB 2.543 30.479 28.738 -1.336 0.000 1.311 170 Q HN 0.847 nan 8.270 nan 0.000 0.461 171 E N 0.417 120.285 120.200 -0.554 0.000 2.335 171 E HA 0.364 4.699 4.350 -0.024 0.000 0.280 171 E C -1.569 174.959 176.600 -0.119 0.000 0.918 171 E CA -0.118 56.095 56.400 -0.313 0.000 0.765 171 E CB 1.603 31.198 29.700 -0.176 0.000 1.218 171 E HN 0.482 nan 8.360 nan 0.000 0.425 172 E N 2.926 123.146 120.200 0.033 0.000 2.343 172 E HA 0.271 4.607 4.350 -0.024 0.000 0.278 172 E C -1.026 175.629 176.600 0.090 0.000 0.910 172 E CA -0.891 55.567 56.400 0.096 0.000 0.757 172 E CB 1.911 31.724 29.700 0.189 0.000 1.218 172 E HN 0.513 nan 8.360 nan 0.000 0.435 173 K N 0.731 121.172 120.400 0.068 0.000 3.069 173 K HA -0.280 4.026 4.320 -0.024 0.000 0.267 173 K C 0.632 177.275 176.600 0.071 0.000 1.082 173 K CA 0.682 57.010 56.287 0.069 0.000 0.782 173 K CB -1.504 31.047 32.500 0.085 0.000 1.230 173 K HN 1.097 nan 8.250 nan 0.000 0.488 174 G N -0.042 108.786 108.800 0.047 0.000 2.155 174 G HA2 -0.306 3.639 3.960 -0.024 0.000 0.257 174 G HA3 -0.306 3.639 3.960 -0.024 0.000 0.257 174 G C 0.136 175.064 174.900 0.046 0.000 0.983 174 G CA 0.586 45.708 45.100 0.035 0.000 0.676 174 G HN 0.423 nan 8.290 nan 0.000 0.528 175 I N 0.851 121.464 120.570 0.072 0.000 2.355 175 I HA 0.328 4.484 4.170 -0.024 0.000 0.288 175 I C 0.477 176.626 176.117 0.054 0.000 0.999 175 I CA -0.737 60.621 61.300 0.096 0.000 1.163 175 I CB 1.382 39.480 38.000 0.164 0.000 1.316 175 I HN -0.060 nan 8.210 nan 0.000 0.454 176 K N 6.403 126.798 120.400 -0.009 0.000 2.185 176 K HA 0.505 4.811 4.320 -0.024 0.000 0.271 176 K C -1.110 175.454 176.600 -0.060 0.000 1.013 176 K CA -0.302 55.919 56.287 -0.110 0.000 0.943 176 K CB 1.062 33.493 32.500 -0.115 0.000 0.998 176 K HN 0.532 nan 8.250 nan 0.000 0.468 177 Y N -1.360 118.794 120.300 -0.243 0.000 2.656 177 Y HA 0.492 5.028 4.550 -0.024 0.000 0.334 177 Y C -1.496 174.153 175.900 -0.418 0.000 1.179 177 Y CA -1.463 56.438 58.100 -0.332 0.000 1.050 177 Y CB 1.300 39.512 38.460 -0.412 0.000 1.308 177 Y HN 0.512 nan 8.280 nan 0.000 0.456 178 K N 0.975 121.245 120.400 -0.216 0.000 2.508 178 K HA 0.657 4.962 4.320 -0.024 0.000 0.260 178 K C -2.153 174.276 176.600 -0.285 0.000 0.949 178 K CA -0.765 55.318 56.287 -0.340 0.000 0.834 178 K CB 2.274 34.664 32.500 -0.183 0.000 1.365 178 K HN 0.489 nan 8.250 nan 0.000 0.437 179 F N 1.298 121.234 119.950 -0.023 0.000 2.408 179 F HA 0.385 4.900 4.527 -0.021 0.000 0.344 179 F C 0.077 175.865 175.800 -0.020 0.000 1.112 179 F CA -0.382 57.595 58.000 -0.037 0.000 1.096 179 F CB 1.443 40.393 39.000 -0.083 0.000 1.129 179 F HN 0.481 nan 8.300 nan 0.000 0.486 180 E N 1.629 121.929 120.200 0.166 0.000 2.312 180 E HA 0.734 5.070 4.350 -0.024 0.000 0.267 180 E C -1.498 175.036 176.600 -0.111 0.000 0.894 180 E CA -1.070 55.318 56.400 -0.020 0.000 0.773 180 E CB 3.105 32.767 29.700 -0.064 0.000 1.241 180 E HN 0.272 nan 8.360 nan 0.000 0.432 181 V N 2.302 122.009 119.914 -0.346 0.000 2.638 181 V HA 0.416 4.522 4.120 -0.024 0.000 0.306 181 V C -1.319 174.464 176.094 -0.519 0.000 1.052 181 V CA -0.850 61.136 62.300 -0.524 0.000 0.885 181 V CB 0.755 32.032 31.823 -0.910 0.000 0.999 181 V HN 0.594 nan 8.190 nan 0.000 0.424 182 Y N 2.179 122.352 120.300 -0.211 0.000 2.562 182 Y HA 0.751 5.284 4.550 -0.028 0.000 0.343 182 Y C 0.265 176.197 175.900 0.054 0.000 1.025 182 Y CA -0.808 57.286 58.100 -0.010 0.000 1.082 182 Y CB 2.137 40.620 38.460 0.039 0.000 1.264 182 Y HN 0.775 nan 8.280 nan 0.000 0.478 183 E N 0.828 121.248 120.200 0.365 0.000 2.366 183 E HA 0.541 4.877 4.350 -0.024 0.000 0.278 183 E C -1.970 174.732 176.600 0.169 0.000 0.923 183 E CA -1.326 55.246 56.400 0.286 0.000 0.761 183 E CB 2.544 32.382 29.700 0.231 0.000 1.231 183 E HN 0.599 nan 8.360 nan 0.000 0.443 184 K N 1.744 122.109 120.400 -0.059 0.000 2.340 184 K HA 0.542 4.848 4.320 -0.024 0.000 0.244 184 K C -1.222 175.392 176.600 0.024 0.000 0.973 184 K CA -0.922 55.209 56.287 -0.260 0.000 0.828 184 K CB 2.011 34.029 32.500 -0.803 0.000 1.226 184 K HN 0.568 nan 8.250 nan 0.000 0.437 185 N N 1.210 119.893 118.700 -0.029 0.000 2.571 185 N HA 0.163 4.889 4.740 -0.024 0.000 0.286 185 N C -2.164 173.322 175.510 -0.040 0.000 1.138 185 N CA -0.443 52.608 53.050 0.002 0.000 0.859 185 N CB 1.130 39.560 38.487 -0.094 0.000 1.414 185 N HN 0.829 nan 8.380 nan 0.000 0.529 186 D N 0.000 120.384 120.400 -0.026 0.000 6.856 186 D HA 0.000 4.625 4.640 -0.024 0.000 0.175 186 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 186 D CB 0.000 40.770 40.800 -0.049 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683