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 3hi6_1_Y DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPSSL SASVGDRVTI TcRASQSIGS YLNWYQQKTG KAPKALIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQLE DFATYYcQQS YSTPSFGQGT DATA SEQUENCE KVEIKRTVAA PSVFIFPPSD EQLKSGTASV VcLLNNFYPR EAKVQWKVDN DATA SEQUENCE ALQSGNSQES VTEQDSKDST YSLSSTLTLS KADYEKHKVY AcEVTHQGLS DATA SEQUENCE SPVTKSFNR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.107 176.117 -0.016 0.000 1.063 2 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 2 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 3 Q N 5.978 125.774 119.800 -0.008 0.000 2.257 3 Q HA 0.597 4.937 4.340 0.000 0.000 0.255 3 Q C -0.876 175.128 176.000 0.008 0.000 0.920 3 Q CA -0.777 55.030 55.803 0.007 0.000 0.927 3 Q CB 2.354 31.102 28.738 0.016 0.000 1.229 3 Q HN 0.386 nan 8.270 nan 0.000 0.433 4 M N 2.350 121.959 119.600 0.014 0.000 2.101 4 M HA 0.289 4.769 4.480 0.000 0.000 0.340 4 M C -0.563 175.767 176.300 0.051 0.000 1.057 4 M CA -0.401 54.908 55.300 0.015 0.000 0.984 4 M CB 1.164 33.748 32.600 -0.025 0.000 1.560 4 M HN 0.339 nan 8.290 nan 0.000 0.435 5 T N 3.226 117.818 114.554 0.065 0.000 2.770 5 T HA 0.403 4.753 4.350 0.000 0.000 0.297 5 T C 0.024 174.788 174.700 0.107 0.000 0.997 5 T CA -0.447 61.701 62.100 0.081 0.000 0.949 5 T CB 1.151 70.062 68.868 0.071 0.000 0.941 5 T HN 0.558 nan 8.240 nan 0.000 0.457 6 Q N 2.042 121.915 119.800 0.122 0.000 2.214 6 Q HA 0.642 4.982 4.340 0.000 0.000 0.251 6 Q C -0.634 175.452 176.000 0.143 0.000 0.936 6 Q CA -0.543 55.356 55.803 0.161 0.000 0.894 6 Q CB 1.091 29.939 28.738 0.184 0.000 1.252 6 Q HN 0.661 nan 8.270 nan 0.000 0.448 7 S N 3.021 118.816 115.700 0.160 0.000 2.548 7 S HA 0.552 5.022 4.470 0.000 0.000 0.278 7 S C -2.867 171.799 174.600 0.109 0.000 1.150 7 S CA -1.198 57.073 58.200 0.117 0.000 0.907 7 S CB 1.560 64.820 63.200 0.100 0.000 1.108 7 S HN 0.522 nan 8.310 nan 0.000 0.459 8 P HA 0.383 nan 4.420 nan 0.000 0.279 8 P C 0.441 177.786 177.300 0.075 0.000 1.282 8 P CA -0.376 62.766 63.100 0.070 0.000 0.788 8 P CB 0.631 32.363 31.700 0.054 0.000 1.139 9 S N -1.007 114.731 115.700 0.064 0.000 2.383 9 S HA -0.004 4.466 4.470 0.000 0.000 0.227 9 S C 1.038 175.667 174.600 0.049 0.000 1.026 9 S CA 1.169 59.404 58.200 0.057 0.000 0.981 9 S CB -0.394 62.837 63.200 0.051 0.000 0.818 9 S HN 0.784 nan 8.310 nan 0.000 0.472 10 S N 0.160 115.891 115.700 0.053 0.000 2.570 10 S HA 0.746 5.216 4.470 0.000 0.000 0.270 10 S C -1.369 173.269 174.600 0.063 0.000 1.149 10 S CA -1.154 57.081 58.200 0.058 0.000 0.837 10 S CB 1.927 65.161 63.200 0.058 0.000 1.124 10 S HN 0.304 nan 8.310 nan 0.000 0.465 11 L N -1.700 119.567 121.223 0.075 0.000 2.518 11 L HA 0.961 5.301 4.340 0.000 0.000 0.257 11 L C -0.794 176.137 176.870 0.102 0.000 0.980 11 L CA -0.615 54.269 54.840 0.073 0.000 0.837 11 L CB 1.671 43.760 42.059 0.049 0.000 1.410 11 L HN 0.740 nan 8.230 nan 0.000 0.410 12 S N 0.921 116.683 115.700 0.104 0.000 2.519 12 S HA 0.971 5.441 4.470 0.000 0.000 0.309 12 S C -0.764 173.895 174.600 0.098 0.000 1.100 12 S CA 0.306 58.589 58.200 0.138 0.000 1.059 12 S CB 1.030 64.336 63.200 0.176 0.000 1.008 12 S HN 1.433 nan 8.310 nan 0.000 0.478 13 A N 3.398 126.269 122.820 0.085 0.000 2.549 13 A HA 0.766 5.086 4.320 0.000 0.000 0.297 13 A C -0.396 177.201 177.584 0.022 0.000 1.061 13 A CA -0.702 51.360 52.037 0.042 0.000 0.690 13 A CB 1.572 20.580 19.000 0.013 0.000 1.287 13 A HN 0.690 nan 8.150 nan 0.000 0.402 14 S N 0.218 115.919 115.700 0.001 0.000 2.580 14 S HA 0.384 4.854 4.470 0.000 0.000 0.274 14 S C 0.526 175.106 174.600 -0.033 0.000 1.329 14 S CA -0.541 57.643 58.200 -0.026 0.000 1.036 14 S CB 1.086 64.270 63.200 -0.027 0.000 0.919 14 S HN 0.756 nan 8.310 nan 0.000 0.515 15 V N 2.656 122.543 119.914 -0.044 0.000 2.752 15 V HA 0.214 4.334 4.120 0.000 0.000 0.306 15 V C 1.604 177.671 176.094 -0.045 0.000 1.099 15 V CA 1.825 64.098 62.300 -0.044 0.000 1.240 15 V CB -0.225 31.568 31.823 -0.049 0.000 0.887 15 V HN 1.293 nan 8.190 nan 0.000 0.499 16 G N 3.628 112.397 108.800 -0.052 0.000 2.225 16 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 16 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 16 G C -0.018 174.848 174.900 -0.058 0.000 0.988 16 G CA 0.180 45.247 45.100 -0.054 0.000 0.625 16 G HN 0.700 nan 8.290 nan 0.000 0.527 17 D N 0.162 120.529 120.400 -0.055 0.000 2.339 17 D HA 0.442 5.082 4.640 0.000 0.000 0.245 17 D C 0.863 177.117 176.300 -0.078 0.000 1.115 17 D CA -0.283 53.685 54.000 -0.054 0.000 0.917 17 D CB 0.686 41.463 40.800 -0.038 0.000 1.192 17 D HN 0.456 nan 8.370 nan 0.000 0.428 18 R N 1.032 121.486 120.500 -0.076 0.000 2.340 18 R HA 0.404 4.745 4.340 0.000 0.000 0.300 18 R C -1.284 174.958 176.300 -0.097 0.000 1.069 18 R CA -0.389 55.653 56.100 -0.097 0.000 0.984 18 R CB 0.449 30.701 30.300 -0.081 0.000 1.003 18 R HN 0.151 nan 8.270 nan 0.000 0.459 19 V N 3.432 123.265 119.914 -0.135 0.000 2.604 19 V HA 0.402 4.522 4.120 0.000 0.000 0.305 19 V C -0.414 175.585 176.094 -0.159 0.000 1.043 19 V CA -0.595 61.624 62.300 -0.135 0.000 0.888 19 V CB 2.291 34.020 31.823 -0.157 0.000 0.995 19 V HN 0.842 nan 8.190 nan 0.000 0.429 20 T N 5.695 120.175 114.554 -0.123 0.000 2.881 20 T HA 0.665 5.015 4.350 0.000 0.000 0.291 20 T C -0.769 173.874 174.700 -0.095 0.000 0.990 20 T CA -0.145 61.883 62.100 -0.119 0.000 0.976 20 T CB 0.780 69.604 68.868 -0.073 0.000 0.970 20 T HN 0.405 nan 8.240 nan 0.000 0.438 21 I N 3.504 123.994 120.570 -0.133 0.000 2.465 21 I HA 0.494 4.664 4.170 0.000 0.000 0.291 21 I C 0.556 176.709 176.117 0.059 0.000 1.014 21 I CA -0.847 60.423 61.300 -0.050 0.000 1.093 21 I CB 2.327 40.263 38.000 -0.107 0.000 1.267 21 I HN 0.606 nan 8.210 nan 0.000 0.431 22 T N 1.742 116.405 114.554 0.181 0.000 2.940 22 T HA 0.644 4.994 4.350 0.000 0.000 0.288 22 T C -0.791 174.134 174.700 0.376 0.000 1.033 22 T CA -0.780 61.484 62.100 0.273 0.000 1.033 22 T CB 1.970 70.938 68.868 0.166 0.000 1.079 22 T HN 0.726 nan 8.240 nan 0.000 0.496 23 c N 2.451 121.289 118.600 0.397 0.000 2.607 23 c HA 0.760 5.330 4.570 0.000 0.000 0.350 23 c C -0.640 173.625 174.090 0.292 0.000 1.101 23 c CA -0.621 55.887 56.329 0.299 0.000 1.282 23 c CB 0.541 43.159 42.510 0.179 0.000 1.825 23 c HN 1.200 nan 8.230 nan 0.000 0.460 24 R N 4.161 124.777 120.500 0.194 0.000 2.562 24 R HA 0.785 5.125 4.340 0.000 0.000 0.298 24 R C -0.440 175.940 176.300 0.134 0.000 0.961 24 R CA -0.126 56.079 56.100 0.174 0.000 0.881 24 R CB 1.752 32.118 30.300 0.111 0.000 1.159 24 R HN 0.942 nan 8.270 nan 0.000 0.450 25 A N 1.704 124.616 122.820 0.154 0.000 2.312 25 A HA 0.287 4.607 4.320 0.000 0.000 0.328 25 A C 0.763 178.373 177.584 0.043 0.000 1.158 25 A CA -0.495 51.593 52.037 0.084 0.000 0.821 25 A CB 1.315 20.379 19.000 0.107 0.000 1.170 25 A HN 0.920 nan 8.150 nan 0.000 0.490 26 S N 0.387 116.093 115.700 0.010 0.000 2.515 26 S HA 0.056 4.526 4.470 0.000 0.000 0.231 26 S C 0.549 175.136 174.600 -0.022 0.000 0.987 26 S CA 0.850 59.049 58.200 -0.002 0.000 0.936 26 S CB -0.532 62.664 63.200 -0.006 0.000 0.766 26 S HN 0.922 nan 8.310 nan 0.000 0.528 27 Q N -0.331 119.442 119.800 -0.045 0.000 2.565 27 Q HA 0.602 4.942 4.340 0.000 0.000 0.294 27 Q C -0.995 174.949 176.000 -0.094 0.000 1.005 27 Q CA -0.966 54.789 55.803 -0.079 0.000 0.771 27 Q CB 1.018 29.681 28.738 -0.125 0.000 1.486 27 Q HN -0.009 nan 8.270 nan 0.000 0.422 28 S N 0.456 116.090 115.700 -0.110 0.000 2.533 28 S HA 0.261 4.731 4.470 0.000 0.000 0.282 28 S C 0.516 174.959 174.600 -0.261 0.000 1.304 28 S CA -0.435 57.709 58.200 -0.095 0.000 1.063 28 S CB -0.221 62.947 63.200 -0.055 0.000 0.881 28 S HN 0.585 nan 8.310 nan 0.000 0.493 29 I N 2.613 123.120 120.570 -0.105 0.000 3.833 29 I HA 0.487 4.657 4.170 0.000 0.000 0.328 29 I C 1.118 177.431 176.117 0.326 0.000 1.554 29 I CA -0.395 60.800 61.300 -0.175 0.000 1.116 29 I CB -0.460 37.510 38.000 -0.050 0.000 1.182 29 I HN 0.821 nan 8.210 nan 0.000 0.459 30 G N 2.401 111.376 108.800 0.292 0.000 2.692 30 G HA2 -0.386 3.574 3.960 0.000 0.000 0.339 30 G HA3 -0.386 3.574 3.960 0.000 0.000 0.339 30 G C 0.687 175.831 174.900 0.407 0.000 1.226 30 G CA 0.888 46.196 45.100 0.346 0.000 0.979 30 G HN 0.458 nan 8.290 nan 0.000 0.549 31 S N -0.130 115.784 115.700 0.355 0.000 2.730 31 S HA 0.353 4.823 4.470 0.000 0.000 0.244 31 S C 0.151 174.811 174.600 0.100 0.000 1.022 31 S CA -0.227 58.122 58.200 0.248 0.000 1.014 31 S CB 0.383 63.650 63.200 0.112 0.000 0.963 31 S HN 0.438 nan 8.310 nan 0.000 0.540 32 Y N 2.594 122.964 120.300 0.115 0.000 3.028 32 Y HA 0.308 4.859 4.550 0.000 0.000 0.381 32 Y C 0.089 175.926 175.900 -0.106 0.000 1.139 32 Y CA 0.046 58.170 58.100 0.040 0.000 2.013 32 Y CB 0.012 38.545 38.460 0.123 0.000 2.146 32 Y HN 0.164 nan 8.280 nan 0.000 0.412 33 L N 2.467 123.615 121.223 -0.125 0.000 2.438 33 L HA 0.521 4.861 4.340 0.000 0.000 0.270 33 L C -1.589 175.098 176.870 -0.306 0.000 0.972 33 L CA -0.333 54.258 54.840 -0.415 0.000 0.831 33 L CB 1.472 42.878 42.059 -1.089 0.000 1.273 33 L HN 0.348 nan 8.230 nan 0.000 0.405 34 N N 3.800 122.285 118.700 -0.357 0.000 2.312 34 N HA 0.497 5.237 4.740 0.000 0.000 0.296 34 N C -1.740 173.479 175.510 -0.485 0.000 1.193 34 N CA -0.292 52.590 53.050 -0.281 0.000 0.773 34 N CB 1.971 40.398 38.487 -0.100 0.000 1.435 34 N HN 0.494 nan 8.380 nan 0.000 0.484 35 W N 0.742 121.846 121.300 -0.326 0.000 2.739 35 W HA 0.471 5.131 4.660 0.000 0.000 0.331 35 W C -0.842 175.433 176.519 -0.407 0.000 1.049 35 W CA -0.520 56.718 57.345 -0.179 0.000 1.234 35 W CB 0.989 30.409 29.460 -0.066 0.000 1.404 35 W HN 0.380 nan 8.180 nan 0.000 0.477 36 Y N 1.093 121.601 120.300 0.347 0.000 2.524 36 Y HA 0.415 4.965 4.550 0.000 0.000 0.344 36 Y C 0.009 176.035 175.900 0.210 0.000 1.012 36 Y CA -1.354 56.879 58.100 0.221 0.000 1.068 36 Y CB 2.072 40.671 38.460 0.231 0.000 1.249 36 Y HN 0.294 nan 8.280 nan 0.000 0.468 37 Q N 2.440 122.341 119.800 0.168 0.000 2.312 37 Q HA 0.378 4.718 4.340 0.000 0.000 0.263 37 Q C -1.509 174.441 176.000 -0.083 0.000 0.995 37 Q CA -0.864 54.849 55.803 -0.151 0.000 0.853 37 Q CB 1.780 30.384 28.738 -0.224 0.000 1.300 37 Q HN 0.799 nan 8.270 nan 0.000 0.448 38 Q N 3.693 123.386 119.800 -0.177 0.000 2.303 38 Q HA 0.336 4.676 4.340 0.000 0.000 0.267 38 Q C -1.375 174.531 176.000 -0.158 0.000 1.011 38 Q CA -0.511 55.243 55.803 -0.081 0.000 0.740 38 Q CB 1.361 30.135 28.738 0.061 0.000 1.250 38 Q HN 0.521 nan 8.270 nan 0.000 0.458 39 K N 1.433 121.767 120.400 -0.111 0.000 2.090 39 K HA 0.329 4.649 4.320 0.000 0.000 0.250 39 K C -0.236 176.336 176.600 -0.047 0.000 1.004 39 K CA -0.539 55.693 56.287 -0.090 0.000 0.919 39 K CB 0.811 33.296 32.500 -0.026 0.000 1.045 39 K HN 0.494 nan 8.250 nan 0.000 0.471 40 T N 1.006 115.548 114.554 -0.021 0.000 2.908 40 T HA 0.093 4.443 4.350 0.000 0.000 0.301 40 T C 1.047 175.756 174.700 0.015 0.000 1.019 40 T CA 1.051 63.156 62.100 0.008 0.000 1.152 40 T CB 0.253 69.156 68.868 0.059 0.000 0.966 40 T HN 0.851 nan 8.240 nan 0.000 0.540 41 G N 2.397 111.202 108.800 0.007 0.000 2.225 41 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 41 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 41 G C 0.045 174.944 174.900 -0.001 0.000 1.024 41 G CA 0.141 45.243 45.100 0.004 0.000 0.784 41 G HN 0.568 nan 8.290 nan 0.000 0.507 42 K N -0.770 119.625 120.400 -0.008 0.000 2.444 42 K HA 0.815 5.135 4.320 0.000 0.000 0.252 42 K C 0.388 176.976 176.600 -0.019 0.000 0.993 42 K CA -0.133 56.148 56.287 -0.009 0.000 0.847 42 K CB 1.845 34.342 32.500 -0.005 0.000 1.340 42 K HN 0.598 nan 8.250 nan 0.000 0.446 43 A N 1.986 124.796 122.820 -0.017 0.000 2.313 43 A HA 0.517 4.837 4.320 0.000 0.000 0.261 43 A C -2.172 175.404 177.584 -0.013 0.000 1.090 43 A CA -0.909 51.112 52.037 -0.026 0.000 0.807 43 A CB -0.577 18.412 19.000 -0.018 0.000 1.055 43 A HN 0.335 nan 8.150 nan 0.000 0.492 44 P HA 0.276 nan 4.420 nan 0.000 0.270 44 P C -0.679 176.680 177.300 0.100 0.000 1.223 44 P CA -0.094 63.025 63.100 0.030 0.000 0.785 44 P CB 0.444 32.100 31.700 -0.072 0.000 0.923 45 K N 0.925 121.430 120.400 0.176 0.000 2.482 45 K HA 0.625 4.945 4.320 0.000 0.000 0.251 45 K C -1.128 175.577 176.600 0.174 0.000 0.936 45 K CA -0.841 55.535 56.287 0.148 0.000 0.791 45 K CB 1.703 34.225 32.500 0.037 0.000 1.213 45 K HN 0.495 nan 8.250 nan 0.000 0.428 46 A N 4.791 127.671 122.820 0.101 0.000 2.492 46 A HA 0.231 4.551 4.320 0.000 0.000 0.254 46 A C 0.613 177.992 177.584 -0.342 0.000 1.091 46 A CA -0.088 51.765 52.037 -0.307 0.000 0.768 46 A CB 0.052 18.761 19.000 -0.486 0.000 1.028 46 A HN 0.857 nan 8.150 nan 0.000 0.498 47 L N 2.269 123.261 121.223 -0.385 0.000 2.349 47 L HA 0.348 4.688 4.340 0.000 0.000 0.200 47 L C 0.146 176.840 176.870 -0.294 0.000 1.064 47 L CA 0.707 55.361 54.840 -0.310 0.000 0.821 47 L CB 0.001 41.897 42.059 -0.271 0.000 1.027 47 L HN 0.599 nan 8.230 nan 0.000 0.476 48 I N -1.177 119.208 120.570 -0.308 0.000 2.569 48 I HA 0.301 4.471 4.170 0.000 0.000 0.290 48 I C -1.379 174.560 176.117 -0.296 0.000 1.088 48 I CA -0.636 60.560 61.300 -0.173 0.000 1.047 48 I CB 2.339 40.391 38.000 0.086 0.000 1.237 48 I HN -0.169 nan 8.210 nan 0.000 0.421 49 Y N 3.350 123.634 120.300 -0.027 0.000 2.487 49 Y HA 0.610 5.160 4.550 0.000 0.000 0.337 49 Y C 0.858 176.743 175.900 -0.025 0.000 1.076 49 Y CA -0.799 57.268 58.100 -0.054 0.000 1.115 49 Y CB 1.836 40.263 38.460 -0.057 0.000 1.235 49 Y HN 0.693 nan 8.280 nan 0.000 0.468 50 A N 1.200 124.095 122.820 0.124 0.000 2.869 50 A HA 0.023 4.343 4.320 0.000 0.000 0.280 50 A C 1.434 179.072 177.584 0.090 0.000 1.458 50 A CA 1.384 53.442 52.037 0.035 0.000 0.776 50 A CB -2.008 16.995 19.000 0.006 0.000 1.028 50 A HN 2.268 nan 8.150 nan 0.000 0.547 51 A N -3.113 119.783 122.820 0.126 0.000 2.079 51 A HA -0.166 4.154 4.320 0.000 0.000 0.230 51 A C 2.233 179.969 177.584 0.255 0.000 0.537 51 A CA 2.659 54.845 52.037 0.248 0.000 1.134 51 A CB -2.243 16.955 19.000 0.330 0.000 1.423 51 A HN 2.537 nan 8.150 nan 0.000 0.706 52 S N -1.679 114.120 115.700 0.165 0.000 2.787 52 S HA 0.556 5.026 4.470 0.000 0.000 0.255 52 S C 0.336 174.987 174.600 0.084 0.000 1.051 52 S CA 1.213 59.486 58.200 0.121 0.000 1.124 52 S CB 0.249 63.508 63.200 0.099 0.000 1.104 52 S HN 1.816 nan 8.310 nan 0.000 0.623 53 S N 2.564 118.316 115.700 0.086 0.000 2.409 53 S HA 0.522 4.992 4.470 0.000 0.000 0.308 53 S C -0.308 174.321 174.600 0.048 0.000 1.080 53 S CA -0.656 57.586 58.200 0.071 0.000 1.081 53 S CB -0.166 63.087 63.200 0.089 0.000 1.009 53 S HN 0.507 nan 8.310 nan 0.000 0.502 54 L N 5.760 127.003 121.223 0.033 0.000 2.455 54 L HA 0.337 4.677 4.340 0.000 0.000 0.272 54 L C 0.151 177.024 176.870 0.005 0.000 1.174 54 L CA 0.595 55.440 54.840 0.008 0.000 0.869 54 L CB 0.633 42.709 42.059 0.029 0.000 1.130 54 L HN 0.571 nan 8.230 nan 0.000 0.474 55 Q N 2.592 122.368 119.800 -0.040 0.000 2.259 55 Q HA 0.302 4.642 4.340 0.000 0.000 0.246 55 Q C -0.024 175.979 176.000 0.004 0.000 0.920 55 Q CA -0.194 55.603 55.803 -0.010 0.000 0.895 55 Q CB 1.211 29.909 28.738 -0.066 0.000 1.220 55 Q HN 0.824 nan 8.270 nan 0.000 0.439 56 S N -0.480 115.237 115.700 0.029 0.000 2.558 56 S HA 0.377 4.847 4.470 0.000 0.000 0.288 56 S C 1.167 175.779 174.600 0.019 0.000 1.318 56 S CA 0.134 58.350 58.200 0.027 0.000 1.056 56 S CB 0.692 63.911 63.200 0.033 0.000 0.853 56 S HN 0.927 nan 8.310 nan 0.000 0.505 57 G N 0.863 109.675 108.800 0.020 0.000 2.363 57 G HA2 -0.279 3.681 3.960 0.000 0.000 0.238 57 G HA3 -0.279 3.681 3.960 0.000 0.000 0.238 57 G C 0.113 175.024 174.900 0.018 0.000 1.062 57 G CA -0.053 45.059 45.100 0.019 0.000 0.629 57 G HN 1.227 nan 8.290 nan 0.000 0.514 58 V N 3.728 123.644 119.914 0.003 0.000 2.521 58 V HA 0.397 4.517 4.120 0.000 0.000 0.286 58 V C -1.229 174.915 176.094 0.082 0.000 1.034 58 V CA -0.904 61.394 62.300 -0.003 0.000 1.045 58 V CB 0.965 32.741 31.823 -0.079 0.000 0.974 58 V HN 0.247 nan 8.190 nan 0.000 0.480 59 P HA 0.054 nan 4.420 nan 0.000 0.266 59 P C 0.800 178.225 177.300 0.207 0.000 1.195 59 P CA 0.051 63.267 63.100 0.192 0.000 0.768 59 P CB 0.475 32.324 31.700 0.249 0.000 0.838 60 S N 2.728 118.489 115.700 0.100 0.000 2.555 60 S HA -0.140 4.330 4.470 0.000 0.000 0.230 60 S C 1.437 176.049 174.600 0.020 0.000 0.978 60 S CA 0.206 58.444 58.200 0.063 0.000 0.934 60 S CB -0.682 62.536 63.200 0.029 0.000 0.766 60 S HN 0.548 nan 8.310 nan 0.000 0.533 61 R N -0.168 120.316 120.500 -0.028 0.000 2.237 61 R HA 0.128 4.468 4.340 0.000 0.000 0.219 61 R C -0.388 175.735 176.300 -0.296 0.000 1.080 61 R CA 0.322 56.311 56.100 -0.184 0.000 0.995 61 R CB -0.570 29.561 30.300 -0.283 0.000 0.875 61 R HN 0.402 nan 8.270 nan 0.000 0.462 62 F N 2.046 121.951 119.950 -0.075 0.000 2.396 62 F HA 0.275 4.802 4.527 0.000 0.000 0.343 62 F C 0.598 176.333 175.800 -0.110 0.000 1.104 62 F CA -0.103 57.828 58.000 -0.114 0.000 1.161 62 F CB 1.580 40.524 39.000 -0.093 0.000 1.146 62 F HN 0.099 nan 8.300 nan 0.000 0.522 63 S N 1.534 117.242 115.700 0.014 0.000 2.556 63 S HA 0.903 5.373 4.470 0.000 0.000 0.271 63 S C -0.815 173.736 174.600 -0.082 0.000 1.135 63 S CA -0.727 57.461 58.200 -0.020 0.000 0.858 63 S CB 1.740 64.920 63.200 -0.034 0.000 1.114 63 S HN 0.962 nan 8.310 nan 0.000 0.468 64 G N 0.400 109.186 108.800 -0.023 0.000 2.524 64 G HA2 0.735 4.695 3.960 0.000 0.000 0.310 64 G HA3 0.735 4.695 3.960 0.000 0.000 0.310 64 G C -0.705 174.256 174.900 0.101 0.000 1.279 64 G CA -0.350 44.759 45.100 0.015 0.000 0.974 64 G HN 1.606 nan 8.290 nan 0.000 0.484 65 S N -0.379 115.416 115.700 0.159 0.000 2.651 65 S HA 0.966 5.436 4.470 0.000 0.000 0.279 65 S C -0.093 174.645 174.600 0.229 0.000 1.148 65 S CA 0.097 58.389 58.200 0.154 0.000 0.837 65 S CB 1.830 65.070 63.200 0.067 0.000 1.138 65 S HN 2.656 nan 8.310 nan 0.000 0.478 66 G N 0.103 108.969 108.800 0.110 0.000 2.459 66 G HA2 0.458 4.418 3.960 0.000 0.000 0.685 66 G HA3 0.458 4.418 3.960 0.000 0.000 0.685 66 G C -0.622 174.193 174.900 -0.141 0.000 1.303 66 G CA -0.067 44.968 45.100 -0.107 0.000 0.907 66 G HN 2.316 nan 8.290 nan 0.000 0.632 67 S N -0.613 114.838 115.700 -0.415 0.000 2.565 67 S HA 1.005 5.475 4.470 0.000 0.000 0.269 67 S C 0.935 175.336 174.600 -0.331 0.000 1.153 67 S CA 0.725 58.797 58.200 -0.213 0.000 0.835 67 S CB 1.454 64.661 63.200 0.012 0.000 1.122 67 S HN 3.095 nan 8.310 nan 0.000 0.462 68 G N 1.404 110.175 108.800 -0.048 0.000 3.594 68 G HA2 -0.296 3.664 3.960 0.000 0.000 0.285 68 G HA3 -0.296 3.664 3.960 0.000 0.000 0.285 68 G C 0.797 175.706 174.900 0.015 0.000 1.551 68 G CA 0.829 45.917 45.100 -0.020 0.000 1.061 68 G HN 1.498 nan 8.290 nan 0.000 0.624 69 T N 1.125 115.604 114.554 -0.125 0.000 2.999 69 T HA 0.306 4.656 4.350 0.000 0.000 0.247 69 T C -0.084 174.595 174.700 -0.034 0.000 1.012 69 T CA 0.961 63.062 62.100 0.003 0.000 1.048 69 T CB 0.212 69.072 68.868 -0.014 0.000 1.020 69 T HN 0.489 nan 8.240 nan 0.000 0.478 70 D N 0.674 120.846 120.400 -0.380 0.000 2.391 70 D HA 0.526 5.166 4.640 0.000 0.000 0.245 70 D C -1.239 174.743 176.300 -0.530 0.000 1.069 70 D CA -0.223 53.634 54.000 -0.237 0.000 0.831 70 D CB 1.725 42.453 40.800 -0.121 0.000 1.204 70 D HN 0.168 nan 8.370 nan 0.000 0.503 71 F N -0.086 119.949 119.950 0.142 0.000 2.613 71 F HA 0.481 5.008 4.527 0.000 0.000 0.314 71 F C 0.262 176.246 175.800 0.307 0.000 1.075 71 F CA -0.650 57.487 58.000 0.228 0.000 0.945 71 F CB 2.446 41.608 39.000 0.271 0.000 1.310 71 F HN -0.071 nan 8.300 nan 0.000 0.467 72 T N 2.509 117.342 114.554 0.465 0.000 2.971 72 T HA 0.468 4.818 4.350 0.000 0.000 0.304 72 T C -1.694 172.959 174.700 -0.079 0.000 1.038 72 T CA -0.450 61.768 62.100 0.197 0.000 1.007 72 T CB 1.820 70.729 68.868 0.067 0.000 1.055 72 T HN 0.438 nan 8.240 nan 0.000 0.451 73 L N 3.328 124.215 121.223 -0.559 0.000 2.282 73 L HA 0.693 5.033 4.340 0.000 0.000 0.288 73 L C -0.334 176.257 176.870 -0.466 0.000 1.033 73 L CA 0.299 54.610 54.840 -0.882 0.000 0.807 73 L CB 1.138 42.184 42.059 -1.689 0.000 1.209 73 L HN 0.684 nan 8.230 nan 0.000 0.423 74 T N 6.213 120.574 114.554 -0.321 0.000 2.829 74 T HA 0.594 4.944 4.350 0.000 0.000 0.280 74 T C -0.201 174.322 174.700 -0.296 0.000 0.999 74 T CA -0.211 61.736 62.100 -0.254 0.000 0.983 74 T CB 1.108 69.874 68.868 -0.170 0.000 0.968 74 T HN 0.405 nan 8.240 nan 0.000 0.446 75 I N 2.848 123.208 120.570 -0.351 0.000 2.354 75 I HA 0.194 4.364 4.170 0.000 0.000 0.286 75 I C 1.559 177.482 176.117 -0.324 0.000 1.007 75 I CA -0.579 60.427 61.300 -0.491 0.000 1.167 75 I CB 1.631 39.283 38.000 -0.579 0.000 1.320 75 I HN 0.780 nan 8.210 nan 0.000 0.458 76 S N 2.946 118.476 115.700 -0.283 0.000 2.402 76 S HA -0.060 4.410 4.470 0.000 0.000 0.229 76 S C 0.918 175.423 174.600 -0.159 0.000 1.021 76 S CA 0.432 58.523 58.200 -0.182 0.000 0.974 76 S CB 0.095 63.210 63.200 -0.143 0.000 0.800 76 S HN 0.578 nan 8.310 nan 0.000 0.484 77 S N 0.554 116.141 115.700 -0.189 0.000 2.673 77 S HA 0.489 4.959 4.470 0.000 0.000 0.256 77 S C -0.984 173.519 174.600 -0.161 0.000 1.141 77 S CA -0.837 57.277 58.200 -0.143 0.000 1.109 77 S CB 0.589 63.725 63.200 -0.106 0.000 1.101 77 S HN 0.430 nan 8.310 nan 0.000 0.471 78 L N 5.026 126.165 121.223 -0.140 0.000 2.499 78 L HA 0.401 4.741 4.340 0.000 0.000 0.273 78 L C -0.053 176.776 176.870 -0.068 0.000 1.195 78 L CA 1.143 55.912 54.840 -0.119 0.000 0.882 78 L CB 0.509 42.523 42.059 -0.076 0.000 1.133 78 L HN 0.622 nan 8.230 nan 0.000 0.483 79 Q N 3.916 123.692 119.800 -0.039 0.000 2.359 79 Q HA 0.299 4.639 4.340 0.000 0.000 0.275 79 Q C 1.007 177.030 176.000 0.039 0.000 1.082 79 Q CA -0.785 55.016 55.803 -0.004 0.000 0.849 79 Q CB 1.613 30.354 28.738 0.005 0.000 1.377 79 Q HN 0.689 nan 8.270 nan 0.000 0.452 80 L N 0.472 121.708 121.223 0.021 0.000 2.051 80 L HA -0.264 4.076 4.340 0.000 0.000 0.214 80 L C 1.946 178.870 176.870 0.089 0.000 1.076 80 L CA 1.558 56.412 54.840 0.024 0.000 0.758 80 L CB -0.180 41.867 42.059 -0.020 0.000 0.890 80 L HN 0.731 nan 8.230 nan 0.000 0.433 81 E N -0.168 120.090 120.200 0.097 0.000 2.273 81 E HA -0.239 4.111 4.350 0.000 0.000 0.198 81 E C 1.193 177.923 176.600 0.217 0.000 1.002 81 E CA 1.170 57.653 56.400 0.140 0.000 0.828 81 E CB -0.034 29.742 29.700 0.127 0.000 0.747 81 E HN 0.521 nan 8.360 nan 0.000 0.491 82 D N -0.220 120.328 120.400 0.248 0.000 2.349 82 D HA -0.060 4.580 4.640 0.000 0.000 0.224 82 D C 0.118 176.644 176.300 0.376 0.000 1.029 82 D CA 0.081 54.299 54.000 0.364 0.000 0.879 82 D CB -0.249 40.725 40.800 0.290 0.000 0.906 82 D HN 0.080 nan 8.370 nan 0.000 0.528 83 F N 1.983 122.019 119.950 0.143 0.000 2.546 83 F HA 0.277 4.804 4.527 0.000 0.000 0.388 83 F C 0.222 176.062 175.800 0.066 0.000 1.051 83 F CA -0.254 57.810 58.000 0.106 0.000 1.130 83 F CB -0.004 39.025 39.000 0.048 0.000 1.044 83 F HN -0.030 nan 8.300 nan 0.000 0.553 84 A N 3.637 126.192 122.820 -0.442 0.000 2.452 84 A HA 0.519 4.839 4.320 0.000 0.000 0.294 84 A C -0.894 176.414 177.584 -0.461 0.000 1.010 84 A CA -0.838 50.904 52.037 -0.491 0.000 0.613 84 A CB 0.453 19.166 19.000 -0.479 0.000 1.363 84 A HN 0.489 nan 8.150 nan 0.000 0.463 85 T N 1.073 115.335 114.554 -0.488 0.000 2.829 85 T HA 0.632 4.982 4.350 0.000 0.000 0.282 85 T C -1.307 173.031 174.700 -0.604 0.000 0.990 85 T CA 0.383 62.227 62.100 -0.427 0.000 1.028 85 T CB 0.255 68.899 68.868 -0.373 0.000 0.951 85 T HN 0.359 nan 8.240 nan 0.000 0.460 86 Y N 1.569 121.739 120.300 -0.218 0.000 2.364 86 Y HA 0.539 5.089 4.550 0.000 0.000 0.340 86 Y C -0.670 175.194 175.900 -0.060 0.000 0.975 86 Y CA -1.016 57.075 58.100 -0.015 0.000 1.089 86 Y CB 1.298 39.822 38.460 0.107 0.000 1.192 86 Y HN 0.570 nan 8.280 nan 0.000 0.454 87 Y N 1.772 122.351 120.300 0.464 0.000 2.376 87 Y HA 0.492 5.043 4.550 0.000 0.000 0.340 87 Y C 0.160 176.239 175.900 0.298 0.000 0.965 87 Y CA -1.561 56.768 58.100 0.382 0.000 1.078 87 Y CB 1.279 39.956 38.460 0.362 0.000 1.193 87 Y HN 0.775 nan 8.280 nan 0.000 0.452 88 c N 2.318 120.942 118.600 0.041 0.000 2.443 88 c HA 0.745 5.315 4.570 0.000 0.000 0.369 88 c C -0.384 173.577 174.090 -0.215 0.000 1.241 88 c CA -0.524 55.433 56.329 -0.621 0.000 2.413 88 c CB 1.179 42.943 42.510 -1.244 0.000 2.451 88 c HN 0.859 nan 8.230 nan 0.000 0.595 89 Q N 1.918 121.496 119.800 -0.370 0.000 2.296 89 Q HA 0.293 4.633 4.340 0.000 0.000 0.254 89 Q C -1.398 174.381 176.000 -0.369 0.000 0.936 89 Q CA 0.027 55.568 55.803 -0.437 0.000 0.834 89 Q CB 1.968 30.439 28.738 -0.445 0.000 1.340 89 Q HN 1.010 nan 8.270 nan 0.000 0.428 90 Q N 1.112 120.712 119.800 -0.333 0.000 2.286 90 Q HA 0.369 4.709 4.340 0.000 0.000 0.257 90 Q C -0.079 175.847 176.000 -0.122 0.000 0.941 90 Q CA 0.056 55.737 55.803 -0.202 0.000 0.912 90 Q CB 1.312 29.964 28.738 -0.145 0.000 1.192 90 Q HN 0.505 nan 8.270 nan 0.000 0.410 91 S N 1.419 117.124 115.700 0.008 0.000 2.574 91 S HA 0.089 4.559 4.470 0.000 0.000 0.242 91 S C 0.504 175.153 174.600 0.081 0.000 0.982 91 S CA -0.533 57.706 58.200 0.065 0.000 0.977 91 S CB -0.405 62.872 63.200 0.129 0.000 0.814 91 S HN 0.678 nan 8.310 nan 0.000 0.464 92 Y N 3.571 123.803 120.300 -0.112 0.000 2.133 92 Y HA -0.003 4.547 4.550 0.000 0.000 0.287 92 Y C 1.489 177.203 175.900 -0.310 0.000 1.134 92 Y CA 1.500 59.382 58.100 -0.363 0.000 1.133 92 Y CB -0.113 38.207 38.460 -0.233 0.000 0.987 92 Y HN 0.573 nan 8.280 nan 0.000 0.502 93 S N -1.480 114.215 115.700 -0.009 0.000 2.894 93 S HA 0.352 4.822 4.470 0.000 0.000 0.298 93 S C 0.046 174.615 174.600 -0.052 0.000 1.054 93 S CA -0.302 57.863 58.200 -0.059 0.000 0.903 93 S CB 0.421 63.629 63.200 0.012 0.000 1.356 93 S HN 0.318 nan 8.310 nan 0.000 0.626 94 T N 0.627 115.156 114.554 -0.042 0.000 2.933 94 T HA 0.337 4.688 4.350 0.000 0.000 0.306 94 T C -2.676 171.996 174.700 -0.047 0.000 1.045 94 T CA -0.765 61.313 62.100 -0.037 0.000 1.143 94 T CB -0.884 67.970 68.868 -0.024 0.000 1.003 94 T HN 0.443 nan 8.240 nan 0.000 0.540 95 P HA 0.208 nan 4.420 nan 0.000 0.264 95 P C -0.405 176.807 177.300 -0.147 0.000 1.183 95 P CA -0.108 62.902 63.100 -0.151 0.000 0.763 95 P CB 0.372 31.981 31.700 -0.151 0.000 0.807 96 S N 1.867 117.419 115.700 -0.246 0.000 2.549 96 S HA 0.749 5.219 4.470 0.000 0.000 0.280 96 S C -1.102 173.310 174.600 -0.314 0.000 1.109 96 S CA -0.757 57.354 58.200 -0.148 0.000 0.905 96 S CB 0.962 64.133 63.200 -0.048 0.000 1.081 96 S HN 0.126 nan 8.310 nan 0.000 0.477 97 F N 0.835 120.749 119.950 -0.060 0.000 2.507 97 F HA 0.720 5.247 4.527 0.000 0.000 0.327 97 F C 1.259 177.061 175.800 0.004 0.000 1.068 97 F CA -0.343 57.626 58.000 -0.052 0.000 0.965 97 F CB 1.708 40.627 39.000 -0.134 0.000 1.192 97 F HN 0.971 nan 8.300 nan 0.000 0.476 98 G N 0.505 109.441 108.800 0.226 0.000 2.606 98 G HA2 0.268 4.228 3.960 0.000 0.000 0.252 98 G HA3 0.268 4.228 3.960 0.000 0.000 0.252 98 G C 0.351 175.442 174.900 0.319 0.000 1.206 98 G CA -0.524 44.701 45.100 0.208 0.000 0.861 98 G HN 0.792 nan 8.290 nan 0.000 0.561 99 Q N -0.366 119.572 119.800 0.230 0.000 2.364 99 Q HA 0.322 4.662 4.340 0.000 0.000 0.209 99 Q C 1.138 177.292 176.000 0.256 0.000 0.977 99 Q CA 0.684 56.620 55.803 0.221 0.000 0.885 99 Q CB -0.184 28.635 28.738 0.136 0.000 0.941 99 Q HN 1.567 nan 8.270 nan 0.000 0.464 100 G N -0.949 107.966 108.800 0.193 0.000 2.675 100 G HA2 -0.030 3.930 3.960 0.000 0.000 0.686 100 G HA3 -0.030 3.930 3.960 0.000 0.000 0.686 100 G C -0.791 174.079 174.900 -0.049 0.000 1.215 100 G CA -0.483 44.525 45.100 -0.154 0.000 0.777 100 G HN 0.140 nan 8.290 nan 0.000 0.638 101 T N 2.052 116.573 114.554 -0.055 0.000 2.840 101 T HA 0.519 4.869 4.350 0.000 0.000 0.287 101 T C 0.123 174.840 174.700 0.028 0.000 0.991 101 T CA -0.623 61.502 62.100 0.041 0.000 0.964 101 T CB 1.651 70.594 68.868 0.125 0.000 0.954 101 T HN 0.607 nan 8.240 nan 0.000 0.438 102 K N 2.991 123.396 120.400 0.007 0.000 2.262 102 K HA 0.479 4.799 4.320 0.000 0.000 0.282 102 K C -0.660 175.968 176.600 0.047 0.000 1.066 102 K CA -0.449 55.827 56.287 -0.018 0.000 0.901 102 K CB 0.686 33.167 32.500 -0.031 0.000 1.089 102 K HN 0.345 nan 8.250 nan 0.000 0.476 103 V N 5.022 124.980 119.914 0.074 0.000 2.383 103 V HA 0.120 4.240 4.120 0.000 0.000 0.275 103 V C 0.079 176.270 176.094 0.161 0.000 1.036 103 V CA -0.539 61.842 62.300 0.134 0.000 0.889 103 V CB 0.961 32.916 31.823 0.220 0.000 0.985 103 V HN 0.785 nan 8.190 nan 0.000 0.459 104 E N 5.599 125.944 120.200 0.242 0.000 2.212 104 E HA 0.575 4.925 4.350 0.000 0.000 0.270 104 E C -1.082 175.696 176.600 0.297 0.000 0.956 104 E CA -0.977 55.665 56.400 0.403 0.000 0.825 104 E CB 1.737 31.682 29.700 0.409 0.000 1.167 104 E HN 0.374 nan 8.360 nan 0.000 0.400 105 I N 2.473 123.194 120.570 0.251 0.000 2.312 105 I HA 0.162 4.332 4.170 0.000 0.000 0.291 105 I C 0.308 176.426 176.117 0.002 0.000 1.031 105 I CA -0.410 60.935 61.300 0.074 0.000 1.293 105 I CB 0.515 38.490 38.000 -0.042 0.000 1.403 105 I HN 0.685 nan 8.210 nan 0.000 0.484 106 K N 8.039 128.447 120.400 0.013 0.000 2.322 106 K HA 0.381 4.701 4.320 0.000 0.000 0.283 106 K C 0.023 176.474 176.600 -0.249 0.000 1.042 106 K CA -0.366 55.908 56.287 -0.022 0.000 0.958 106 K CB 0.939 33.492 32.500 0.088 0.000 0.984 106 K HN 0.776 nan 8.250 nan 0.000 0.473 107 R N 0.946 121.088 120.500 -0.597 0.000 2.922 107 R HA 0.345 4.685 4.340 0.000 0.000 0.256 107 R C -0.686 175.466 176.300 -0.247 0.000 1.138 107 R CA -0.995 54.830 56.100 -0.460 0.000 0.995 107 R CB 0.752 30.707 30.300 -0.575 0.000 1.226 107 R HN 0.446 nan 8.270 nan 0.000 0.481 108 T N 0.097 114.587 114.554 -0.106 0.000 2.900 108 T HA 0.173 4.523 4.350 0.000 0.000 0.307 108 T C 0.186 174.978 174.700 0.154 0.000 1.065 108 T CA -0.486 61.634 62.100 0.033 0.000 1.105 108 T CB 0.560 69.441 68.868 0.021 0.000 0.979 108 T HN 0.324 nan 8.240 nan 0.000 0.544 109 V N 3.368 123.415 119.914 0.222 0.000 2.673 109 V HA 0.475 4.595 4.120 0.000 0.000 0.303 109 V C 0.702 176.952 176.094 0.261 0.000 1.046 109 V CA 0.152 62.637 62.300 0.307 0.000 1.126 109 V CB 0.385 32.334 31.823 0.210 0.000 0.934 109 V HN 1.073 nan 8.190 nan 0.000 0.487 110 A N 4.415 127.442 122.820 0.345 0.000 2.375 110 A HA 0.816 5.136 4.320 0.000 0.000 0.295 110 A C -0.034 177.695 177.584 0.242 0.000 1.066 110 A CA -0.215 51.968 52.037 0.245 0.000 0.722 110 A CB 1.207 20.327 19.000 0.200 0.000 1.206 110 A HN 1.321 nan 8.150 nan 0.000 0.435 111 A N 4.306 127.218 122.820 0.153 0.000 2.462 111 A HA 0.656 4.976 4.320 0.000 0.000 0.243 111 A C -2.174 175.403 177.584 -0.012 0.000 1.076 111 A CA -1.022 51.049 52.037 0.056 0.000 0.773 111 A CB -0.364 18.673 19.000 0.060 0.000 1.010 111 A HN 0.595 nan 8.150 nan 0.000 0.493 112 P HA 0.225 nan 4.420 nan 0.000 0.277 112 P C -0.588 176.691 177.300 -0.035 0.000 1.240 112 P CA -0.226 62.851 63.100 -0.037 0.000 0.798 112 P CB 0.968 32.507 31.700 -0.268 0.000 0.979 113 S N 0.577 116.296 115.700 0.032 0.000 2.525 113 S HA 0.392 4.862 4.470 0.000 0.000 0.278 113 S C 0.136 174.643 174.600 -0.154 0.000 1.234 113 S CA -0.603 57.547 58.200 -0.084 0.000 1.058 113 S CB 0.704 63.911 63.200 0.013 0.000 0.983 113 S HN 0.210 nan 8.310 nan 0.000 0.495 114 V N 3.754 123.421 119.914 -0.412 0.000 2.581 114 V HA 0.641 4.761 4.120 0.000 0.000 0.303 114 V C -0.953 174.756 176.094 -0.642 0.000 1.041 114 V CA -0.605 61.503 62.300 -0.320 0.000 0.907 114 V CB 0.965 32.655 31.823 -0.222 0.000 0.994 114 V HN 0.816 nan 8.190 nan 0.000 0.442 115 F N 3.652 123.566 119.950 -0.060 0.000 2.591 115 F HA 0.656 5.183 4.527 0.000 0.000 0.309 115 F C -0.302 175.369 175.800 -0.214 0.000 1.098 115 F CA -0.528 57.365 58.000 -0.179 0.000 0.937 115 F CB 1.987 40.855 39.000 -0.221 0.000 1.250 115 F HN 0.308 nan 8.300 nan 0.000 0.447 116 I N 2.090 122.577 120.570 -0.138 0.000 2.603 116 I HA 0.603 4.773 4.170 0.000 0.000 0.300 116 I C -1.681 174.261 176.117 -0.292 0.000 1.017 116 I CA -0.769 60.524 61.300 -0.011 0.000 1.098 116 I CB 1.605 39.730 38.000 0.210 0.000 1.279 116 I HN 0.474 nan 8.210 nan 0.000 0.437 117 F N 7.220 127.312 119.950 0.237 0.000 2.539 117 F HA 0.477 5.004 4.527 0.000 0.000 0.328 117 F C -2.194 173.577 175.800 -0.048 0.000 1.148 117 F CA -2.020 56.015 58.000 0.059 0.000 0.940 117 F CB 1.392 40.426 39.000 0.057 0.000 1.194 117 F HN 0.233 nan 8.300 nan 0.000 0.438 118 P HA 0.172 nan 4.420 nan 0.000 0.272 118 P C -2.630 174.553 177.300 -0.196 0.000 1.230 118 P CA -1.363 61.427 63.100 -0.516 0.000 0.788 118 P CB 0.075 31.195 31.700 -0.967 0.000 0.949 119 P HA 0.020 nan 4.420 nan 0.000 0.271 119 P C 0.134 177.321 177.300 -0.189 0.000 1.218 119 P CA 0.151 63.091 63.100 -0.267 0.000 0.780 119 P CB 0.206 31.596 31.700 -0.517 0.000 0.901 120 S N 0.914 116.533 115.700 -0.134 0.000 2.603 120 S HA 0.106 4.577 4.470 0.000 0.000 0.268 120 S C 0.886 175.440 174.600 -0.075 0.000 1.317 120 S CA -0.417 57.730 58.200 -0.088 0.000 1.012 120 S CB 0.445 63.602 63.200 -0.072 0.000 0.926 120 S HN 0.352 nan 8.310 nan 0.000 0.539 121 D N 1.378 121.753 120.400 -0.042 0.000 2.178 121 D HA -0.084 4.557 4.640 0.000 0.000 0.201 121 D C 1.697 177.981 176.300 -0.027 0.000 0.980 121 D CA 1.427 55.414 54.000 -0.022 0.000 0.842 121 D CB -0.223 40.573 40.800 -0.006 0.000 0.948 121 D HN 0.743 nan 8.370 nan 0.000 0.472 122 E N 0.709 120.888 120.200 -0.034 0.000 2.051 122 E HA -0.175 4.175 4.350 0.000 0.000 0.192 122 E C 2.024 178.600 176.600 -0.041 0.000 0.991 122 E CA 0.793 57.173 56.400 -0.033 0.000 0.799 122 E CB -0.202 29.477 29.700 -0.035 0.000 0.748 122 E HN 0.297 nan 8.360 nan 0.000 0.449 123 Q N 0.280 120.045 119.800 -0.059 0.000 2.124 123 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 123 Q C 2.007 177.967 176.000 -0.066 0.000 0.977 123 Q CA 0.921 56.682 55.803 -0.069 0.000 0.850 123 Q CB -0.039 28.642 28.738 -0.096 0.000 0.901 123 Q HN 0.307 nan 8.270 nan 0.000 0.429 124 L N 0.436 121.619 121.223 -0.066 0.000 2.362 124 L HA -0.164 4.176 4.340 0.000 0.000 0.219 124 L C 2.154 179.016 176.870 -0.013 0.000 1.134 124 L CA 0.649 55.464 54.840 -0.041 0.000 0.807 124 L CB -0.119 41.929 42.059 -0.017 0.000 0.927 124 L HN 0.065 nan 8.230 nan 0.000 0.447 125 K N -0.196 120.195 120.400 -0.016 0.000 2.063 125 K HA -0.040 4.280 4.320 0.000 0.000 0.208 125 K C 1.077 177.672 176.600 -0.009 0.000 1.048 125 K CA 0.660 56.942 56.287 -0.008 0.000 0.928 125 K CB -0.181 32.312 32.500 -0.011 0.000 0.713 125 K HN 0.141 nan 8.250 nan 0.000 0.442 126 S N -1.148 114.542 115.700 -0.017 0.000 2.655 126 S HA 0.353 4.823 4.470 0.000 0.000 0.265 126 S C 0.756 175.348 174.600 -0.014 0.000 1.240 126 S CA -0.370 57.821 58.200 -0.015 0.000 0.986 126 S CB 1.392 64.579 63.200 -0.021 0.000 0.985 126 S HN 0.385 nan 8.310 nan 0.000 0.562 127 G N 1.766 110.561 108.800 -0.010 0.000 3.455 127 G HA2 0.370 4.330 3.960 0.000 0.000 0.250 127 G HA3 0.370 4.330 3.960 0.000 0.000 0.250 127 G C -0.171 174.721 174.900 -0.012 0.000 1.071 127 G CA -0.317 44.781 45.100 -0.003 0.000 1.812 127 G HN 0.641 nan 8.290 nan 0.000 0.643 128 T N -2.611 111.925 114.554 -0.030 0.000 3.032 128 T HA 0.698 5.048 4.350 0.000 0.000 0.312 128 T C -0.763 173.874 174.700 -0.105 0.000 1.078 128 T CA -0.591 61.476 62.100 -0.054 0.000 1.028 128 T CB 2.273 71.110 68.868 -0.052 0.000 1.091 128 T HN 0.708 nan 8.240 nan 0.000 0.457 129 A N 2.019 124.756 122.820 -0.138 0.000 2.385 129 A HA 0.774 5.094 4.320 0.000 0.000 0.290 129 A C -0.353 177.092 177.584 -0.232 0.000 1.094 129 A CA -0.788 51.088 52.037 -0.269 0.000 0.729 129 A CB 1.438 20.200 19.000 -0.398 0.000 1.194 129 A HN 0.761 nan 8.150 nan 0.000 0.442 130 S N 0.915 116.481 115.700 -0.224 0.000 2.473 130 S HA 0.632 5.102 4.470 0.000 0.000 0.307 130 S C -0.420 174.083 174.600 -0.162 0.000 1.094 130 S CA -0.479 57.619 58.200 -0.171 0.000 1.070 130 S CB 1.494 64.629 63.200 -0.108 0.000 1.019 130 S HN 0.685 nan 8.310 nan 0.000 0.480 131 V N 3.734 123.555 119.914 -0.154 0.000 2.409 131 V HA 0.507 4.627 4.120 0.000 0.000 0.291 131 V C -0.423 175.777 176.094 0.176 0.000 1.020 131 V CA -0.725 61.578 62.300 0.005 0.000 0.848 131 V CB 1.549 33.351 31.823 -0.034 0.000 0.990 131 V HN 0.651 nan 8.190 nan 0.000 0.430 132 V N 3.749 123.904 119.914 0.401 0.000 2.417 132 V HA 0.398 4.518 4.120 0.000 0.000 0.291 132 V C -0.066 176.424 176.094 0.661 0.000 1.024 132 V CA -0.457 62.139 62.300 0.494 0.000 0.861 132 V CB 1.713 33.721 31.823 0.310 0.000 0.985 132 V HN 1.014 nan 8.190 nan 0.000 0.436 133 c N 6.956 125.917 118.600 0.602 0.000 2.329 133 c HA 0.806 5.376 4.570 0.000 0.000 0.329 133 c C -0.458 173.817 174.090 0.308 0.000 1.275 133 c CA -0.562 55.962 56.329 0.326 0.000 1.726 133 c CB 0.526 43.009 42.510 -0.045 0.000 2.291 133 c HN 0.828 nan 8.230 nan 0.000 0.514 134 L N 7.005 128.424 121.223 0.326 0.000 2.333 134 L HA 0.769 5.109 4.340 0.000 0.000 0.280 134 L C -1.372 175.675 176.870 0.294 0.000 1.004 134 L CA -0.182 54.868 54.840 0.350 0.000 0.820 134 L CB 1.336 43.682 42.059 0.478 0.000 1.247 134 L HN 0.520 nan 8.230 nan 0.000 0.416 135 L N 5.063 126.434 121.223 0.247 0.000 2.287 135 L HA 0.545 4.885 4.340 0.000 0.000 0.287 135 L C -0.257 176.862 176.870 0.415 0.000 1.022 135 L CA -0.119 54.848 54.840 0.212 0.000 0.814 135 L CB 1.024 43.063 42.059 -0.033 0.000 1.217 135 L HN 0.623 nan 8.230 nan 0.000 0.420 136 N N 3.000 121.933 118.700 0.389 0.000 2.392 136 N HA 0.374 5.114 4.740 0.000 0.000 0.283 136 N C -0.702 174.985 175.510 0.296 0.000 1.003 136 N CA -0.263 52.991 53.050 0.340 0.000 0.892 136 N CB 0.751 39.444 38.487 0.343 0.000 1.193 136 N HN 0.408 nan 8.380 nan 0.000 0.487 137 N N 1.574 120.367 118.700 0.155 0.000 2.681 137 N HA -0.211 4.529 4.740 0.000 0.000 0.259 137 N C -1.370 174.199 175.510 0.100 0.000 1.066 137 N CA 0.839 53.916 53.050 0.044 0.000 0.717 137 N CB -1.610 36.913 38.487 0.060 0.000 0.885 137 N HN 0.491 nan 8.380 nan 0.000 0.547 138 F N -1.559 118.428 119.950 0.062 0.000 2.598 138 F HA 0.845 5.372 4.527 0.000 0.000 0.327 138 F C -0.453 175.497 175.800 0.250 0.000 1.057 138 F CA -1.380 56.633 58.000 0.021 0.000 0.957 138 F CB 1.409 40.241 39.000 -0.279 0.000 1.278 138 F HN 0.026 nan 8.300 nan 0.000 0.484 139 Y N 1.987 122.523 120.300 0.393 0.000 2.482 139 Y HA 0.546 5.096 4.550 0.000 0.000 0.334 139 Y C -2.977 173.243 175.900 0.534 0.000 1.091 139 Y CA -2.278 56.080 58.100 0.431 0.000 1.027 139 Y CB 2.555 41.136 38.460 0.202 0.000 1.306 139 Y HN 0.507 nan 8.280 nan 0.000 0.446 140 P HA 0.248 nan 4.420 nan 0.000 0.282 140 P C 0.126 177.469 177.300 0.072 0.000 1.287 140 P CA -0.200 62.478 63.100 -0.703 0.000 0.792 140 P CB 1.225 32.511 31.700 -0.691 0.000 1.163 141 R N -0.366 120.004 120.500 -0.217 0.000 2.127 141 R HA -0.133 4.207 4.340 0.000 0.000 0.238 141 R C 0.111 176.466 176.300 0.092 0.000 1.134 141 R CA 1.268 57.190 56.100 -0.297 0.000 0.975 141 R CB -0.371 29.445 30.300 -0.806 0.000 0.865 141 R HN 0.481 nan 8.270 nan 0.000 0.447 142 E N 0.165 120.365 120.200 -0.001 0.000 2.328 142 E HA 0.227 4.577 4.350 0.000 0.000 0.265 142 E C -1.079 175.539 176.600 0.029 0.000 1.057 142 E CA 0.440 56.832 56.400 -0.013 0.000 0.916 142 E CB 1.419 31.072 29.700 -0.078 0.000 0.993 142 E HN 0.367 nan 8.360 nan 0.000 0.446 143 A N 3.703 126.527 122.820 0.006 0.000 2.547 143 A HA 0.560 4.880 4.320 0.000 0.000 0.297 143 A C -1.112 176.432 177.584 -0.066 0.000 1.056 143 A CA -0.903 51.105 52.037 -0.049 0.000 0.688 143 A CB 1.385 20.239 19.000 -0.244 0.000 1.282 143 A HN 0.425 nan 8.150 nan 0.000 0.400 144 K N 1.678 122.032 120.400 -0.077 0.000 2.274 144 K HA 0.689 5.009 4.320 0.000 0.000 0.262 144 K C -1.656 174.889 176.600 -0.092 0.000 0.961 144 K CA -0.401 55.847 56.287 -0.065 0.000 0.833 144 K CB 1.584 34.050 32.500 -0.056 0.000 1.102 144 K HN 0.466 nan 8.250 nan 0.000 0.436 145 V N 4.690 124.554 119.914 -0.083 0.000 2.483 145 V HA 0.284 4.404 4.120 0.000 0.000 0.297 145 V C -0.808 175.207 176.094 -0.133 0.000 1.027 145 V CA -0.804 61.409 62.300 -0.144 0.000 0.855 145 V CB 1.566 33.303 31.823 -0.144 0.000 0.995 145 V HN 0.814 nan 8.190 nan 0.000 0.424 146 Q N 3.201 122.889 119.800 -0.187 0.000 2.316 146 Q HA 0.434 4.774 4.340 0.000 0.000 0.264 146 Q C -1.525 174.361 176.000 -0.190 0.000 0.987 146 Q CA -0.470 55.268 55.803 -0.108 0.000 0.852 146 Q CB 2.659 31.357 28.738 -0.067 0.000 1.287 146 Q HN 0.716 nan 8.270 nan 0.000 0.448 147 W N 2.391 123.696 121.300 0.008 0.000 2.361 147 W HA 0.391 5.051 4.660 0.000 0.000 0.309 147 W C -0.014 176.492 176.519 -0.021 0.000 1.122 147 W CA -0.393 56.961 57.345 0.016 0.000 1.208 147 W CB 1.169 30.659 29.460 0.050 0.000 1.246 147 W HN 0.226 nan 8.180 nan 0.000 0.490 148 K N 2.383 122.902 120.400 0.199 0.000 2.426 148 K HA 0.571 4.891 4.320 0.000 0.000 0.254 148 K C -1.336 175.236 176.600 -0.046 0.000 0.936 148 K CA -0.851 55.459 56.287 0.039 0.000 0.801 148 K CB 2.201 34.682 32.500 -0.031 0.000 1.139 148 K HN 0.147 nan 8.250 nan 0.000 0.424 149 V N 3.823 123.630 119.914 -0.178 0.000 2.326 149 V HA 0.114 4.234 4.120 0.000 0.000 0.281 149 V C -0.424 175.382 176.094 -0.481 0.000 1.015 149 V CA -0.685 61.347 62.300 -0.446 0.000 0.823 149 V CB 1.193 32.725 31.823 -0.485 0.000 1.009 149 V HN 0.899 nan 8.190 nan 0.000 0.436 150 D N 4.516 124.665 120.400 -0.419 0.000 2.708 150 D HA -0.216 4.424 4.640 0.000 0.000 0.236 150 D C 0.993 177.173 176.300 -0.201 0.000 1.146 150 D CA 1.171 55.003 54.000 -0.279 0.000 0.662 150 D CB -0.730 39.906 40.800 -0.274 0.000 1.059 150 D HN 0.889 nan 8.370 nan 0.000 0.428 151 N N -3.078 115.521 118.700 -0.169 0.000 2.936 151 N HA -0.231 4.509 4.740 0.000 0.000 0.236 151 N C 0.205 175.653 175.510 -0.103 0.000 0.930 151 N CA 1.314 54.295 53.050 -0.114 0.000 0.966 151 N CB -1.175 37.259 38.487 -0.088 0.000 1.090 151 N HN 0.553 nan 8.380 nan 0.000 0.592 152 A N 1.203 123.939 122.820 -0.140 0.000 2.309 152 A HA 0.473 4.793 4.320 0.000 0.000 0.290 152 A C 0.637 178.182 177.584 -0.064 0.000 1.206 152 A CA -0.319 51.654 52.037 -0.108 0.000 0.850 152 A CB 0.478 19.387 19.000 -0.150 0.000 1.118 152 A HN 0.314 nan 8.150 nan 0.000 0.523 153 L N 2.926 124.132 121.223 -0.028 0.000 2.455 153 L HA 0.110 4.450 4.340 0.000 0.000 0.272 153 L C -0.058 176.831 176.870 0.032 0.000 1.174 153 L CA -0.243 54.604 54.840 0.011 0.000 0.869 153 L CB 0.633 42.697 42.059 0.008 0.000 1.130 153 L HN 0.706 nan 8.230 nan 0.000 0.474 154 Q N 3.058 122.908 119.800 0.084 0.000 2.260 154 Q HA 0.454 4.794 4.340 0.000 0.000 0.238 154 Q C -0.958 175.093 176.000 0.084 0.000 0.948 154 Q CA -0.328 55.528 55.803 0.088 0.000 0.895 154 Q CB 1.901 30.719 28.738 0.133 0.000 1.218 154 Q HN 0.599 nan 8.270 nan 0.000 0.470 155 S N -0.817 114.919 115.700 0.061 0.000 2.566 155 S HA 0.518 4.988 4.470 0.000 0.000 0.273 155 S C 0.207 174.831 174.600 0.041 0.000 1.157 155 S CA -0.121 58.111 58.200 0.052 0.000 0.938 155 S CB 1.656 64.879 63.200 0.037 0.000 1.087 155 S HN 0.852 nan 8.310 nan 0.000 0.474 156 G N 2.697 111.523 108.800 0.044 0.000 2.166 156 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 156 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 156 G C 0.136 175.049 174.900 0.021 0.000 0.986 156 G CA 0.686 45.805 45.100 0.032 0.000 0.683 156 G HN 0.867 nan 8.290 nan 0.000 0.527 157 N N -0.516 118.193 118.700 0.015 0.000 2.241 157 N HA 0.280 5.020 4.740 0.000 0.000 0.238 157 N C 0.388 175.865 175.510 -0.054 0.000 1.244 157 N CA 0.670 53.709 53.050 -0.017 0.000 0.880 157 N CB 0.084 38.557 38.487 -0.023 0.000 1.179 157 N HN 0.805 nan 8.380 nan 0.000 0.513 158 S N -0.656 115.042 115.700 -0.003 0.000 2.704 158 S HA 0.680 5.150 4.470 0.000 0.000 0.305 158 S C -0.610 174.032 174.600 0.070 0.000 1.107 158 S CA -0.572 57.641 58.200 0.022 0.000 0.993 158 S CB 2.454 65.764 63.200 0.184 0.000 1.110 158 S HN 0.190 nan 8.310 nan 0.000 0.534 159 Q N -0.127 119.736 119.800 0.106 0.000 2.313 159 Q HA 0.324 4.664 4.340 0.000 0.000 0.260 159 Q C -1.924 174.152 176.000 0.128 0.000 0.972 159 Q CA -0.186 55.674 55.803 0.094 0.000 0.886 159 Q CB 1.946 30.718 28.738 0.057 0.000 1.373 159 Q HN 0.836 nan 8.270 nan 0.000 0.416 160 E N 1.124 121.394 120.200 0.117 0.000 2.191 160 E HA 0.578 4.929 4.350 0.000 0.000 0.274 160 E C -1.222 175.439 176.600 0.103 0.000 0.948 160 E CA -0.606 55.868 56.400 0.125 0.000 0.802 160 E CB 2.256 32.025 29.700 0.114 0.000 1.137 160 E HN 0.301 nan 8.360 nan 0.000 0.397 161 S N 1.557 117.325 115.700 0.113 0.000 2.536 161 S HA 0.522 4.993 4.470 0.000 0.000 0.287 161 S C -1.191 173.481 174.600 0.119 0.000 1.101 161 S CA -0.643 57.617 58.200 0.099 0.000 0.950 161 S CB 1.230 64.480 63.200 0.083 0.000 1.056 161 S HN 0.249 nan 8.310 nan 0.000 0.481 162 V N 3.670 123.651 119.914 0.111 0.000 2.604 162 V HA 0.538 4.658 4.120 0.000 0.000 0.305 162 V C 0.574 176.745 176.094 0.129 0.000 1.043 162 V CA -0.915 61.464 62.300 0.131 0.000 0.888 162 V CB 1.680 33.566 31.823 0.106 0.000 0.995 162 V HN 1.013 nan 8.190 nan 0.000 0.429 163 T N 0.860 115.495 114.554 0.136 0.000 2.856 163 T HA 0.373 4.723 4.350 0.000 0.000 0.306 163 T C 0.081 174.898 174.700 0.194 0.000 1.062 163 T CA -0.533 61.640 62.100 0.123 0.000 1.083 163 T CB 0.771 69.682 68.868 0.072 0.000 0.984 163 T HN 0.938 nan 8.240 nan 0.000 0.542 164 E N 1.021 121.321 120.200 0.167 0.000 2.374 164 E HA 0.143 4.493 4.350 0.000 0.000 0.260 164 E C -0.066 176.546 176.600 0.020 0.000 1.101 164 E CA -0.933 55.606 56.400 0.233 0.000 0.907 164 E CB 0.525 30.403 29.700 0.297 0.000 1.014 164 E HN 0.700 nan 8.360 nan 0.000 0.427 165 Q N 1.254 120.957 119.800 -0.161 0.000 2.283 165 Q HA -0.110 4.230 4.340 0.000 0.000 0.301 165 Q C -0.321 175.320 176.000 -0.598 0.000 1.063 165 Q CA 0.195 55.575 55.803 -0.705 0.000 0.952 165 Q CB 0.505 28.670 28.738 -0.954 0.000 1.166 165 Q HN 0.490 nan 8.270 nan 0.000 0.381 166 D N 1.425 121.541 120.400 -0.473 0.000 2.458 166 D HA -0.063 4.577 4.640 0.000 0.000 0.243 166 D C 0.708 176.811 176.300 -0.327 0.000 1.146 166 D CA 0.402 54.214 54.000 -0.313 0.000 0.877 166 D CB 1.027 41.683 40.800 -0.240 0.000 1.176 166 D HN 0.683 nan 8.370 nan 0.000 0.461 167 S N 3.356 118.917 115.700 -0.231 0.000 2.481 167 S HA -0.100 4.370 4.470 0.000 0.000 0.231 167 S C 1.381 175.896 174.600 -0.141 0.000 0.996 167 S CA 0.689 58.777 58.200 -0.188 0.000 0.942 167 S CB 0.259 63.403 63.200 -0.094 0.000 0.768 167 S HN 0.383 nan 8.310 nan 0.000 0.520 168 K N 1.417 121.737 120.400 -0.132 0.000 2.190 168 K HA 0.124 4.444 4.320 0.000 0.000 0.202 168 K C 1.268 177.795 176.600 -0.121 0.000 1.045 168 K CA 1.188 57.414 56.287 -0.102 0.000 0.976 168 K CB 0.065 32.519 32.500 -0.076 0.000 0.849 168 K HN 0.573 nan 8.250 nan 0.000 0.468 169 D N -1.662 118.649 120.400 -0.147 0.000 2.469 169 D HA 0.116 4.756 4.640 0.000 0.000 0.213 169 D C -0.342 175.828 176.300 -0.217 0.000 1.135 169 D CA -0.017 53.893 54.000 -0.150 0.000 0.834 169 D CB 0.524 41.258 40.800 -0.110 0.000 1.009 169 D HN -0.077 nan 8.370 nan 0.000 0.507 170 S N -0.847 114.680 115.700 -0.288 0.000 3.380 170 S HA -0.199 4.271 4.470 0.000 0.000 0.300 170 S C 0.653 174.977 174.600 -0.460 0.000 1.255 170 S CA 1.116 59.074 58.200 -0.403 0.000 0.963 170 S CB -2.740 60.234 63.200 -0.376 0.000 1.106 170 S HN 0.838 nan 8.310 nan 0.000 0.629 171 T N -0.915 113.418 114.554 -0.369 0.000 2.847 171 T HA 0.676 5.026 4.350 0.000 0.000 0.279 171 T C -0.109 174.251 174.700 -0.566 0.000 0.984 171 T CA -0.476 61.426 62.100 -0.329 0.000 0.988 171 T CB 0.724 69.489 68.868 -0.170 0.000 1.040 171 T HN 0.200 nan 8.240 nan 0.000 0.528 172 Y N -0.719 119.337 120.300 -0.407 0.000 2.567 172 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 172 Y C 0.654 176.125 175.900 -0.714 0.000 1.106 172 Y CA -0.941 56.830 58.100 -0.548 0.000 1.157 172 Y CB 2.300 40.368 38.460 -0.653 0.000 1.277 172 Y HN 0.740 nan 8.280 nan 0.000 0.490 173 S N 1.500 117.104 115.700 -0.160 0.000 2.599 173 S HA 0.755 5.225 4.470 0.000 0.000 0.294 173 S C -1.697 173.049 174.600 0.243 0.000 1.094 173 S CA -0.825 57.412 58.200 0.061 0.000 0.931 173 S CB 1.877 65.134 63.200 0.095 0.000 1.093 173 S HN 0.575 nan 8.310 nan 0.000 0.488 174 L N 1.990 123.456 121.223 0.405 0.000 2.482 174 L HA 0.713 5.053 4.340 0.000 0.000 0.263 174 L C -1.002 176.017 176.870 0.248 0.000 0.957 174 L CA -0.315 54.723 54.840 0.330 0.000 0.836 174 L CB 1.978 44.285 42.059 0.413 0.000 1.324 174 L HN 0.793 nan 8.230 nan 0.000 0.406 175 S N 2.006 117.825 115.700 0.198 0.000 2.472 175 S HA 0.670 5.140 4.470 0.000 0.000 0.303 175 S C -0.634 174.090 174.600 0.207 0.000 1.099 175 S CA -0.601 57.718 58.200 0.199 0.000 1.077 175 S CB 1.800 65.096 63.200 0.160 0.000 1.031 175 S HN 0.608 nan 8.310 nan 0.000 0.487 176 S N 2.006 117.867 115.700 0.269 0.000 2.596 176 S HA 0.593 5.063 4.470 0.000 0.000 0.318 176 S C -0.796 174.094 174.600 0.483 0.000 1.097 176 S CA -0.485 57.931 58.200 0.359 0.000 1.080 176 S CB 0.625 64.052 63.200 0.379 0.000 0.991 176 S HN 0.803 nan 8.310 nan 0.000 0.471 177 T N 5.511 120.241 114.554 0.294 0.000 2.758 177 T HA 0.411 4.761 4.350 0.000 0.000 0.285 177 T C -0.639 174.023 174.700 -0.063 0.000 0.981 177 T CA -0.407 61.779 62.100 0.144 0.000 0.965 177 T CB 0.891 69.801 68.868 0.069 0.000 0.927 177 T HN 0.516 nan 8.240 nan 0.000 0.448 178 L N 4.356 125.329 121.223 -0.416 0.000 2.264 178 L HA 0.508 4.849 4.340 0.000 0.000 0.289 178 L C -0.154 176.505 176.870 -0.352 0.000 1.044 178 L CA 0.163 54.600 54.840 -0.671 0.000 0.807 178 L CB 0.847 41.994 42.059 -1.520 0.000 1.192 178 L HN 0.575 nan 8.230 nan 0.000 0.425 179 T N 6.879 121.306 114.554 -0.211 0.000 2.758 179 T HA 0.668 5.018 4.350 0.000 0.000 0.285 179 T C -0.354 174.295 174.700 -0.085 0.000 0.981 179 T CA -0.299 61.724 62.100 -0.128 0.000 0.965 179 T CB 0.542 69.362 68.868 -0.080 0.000 0.927 179 T HN 0.449 nan 8.240 nan 0.000 0.448 180 L N 2.008 123.194 121.223 -0.062 0.000 2.371 180 L HA 0.611 4.951 4.340 0.000 0.000 0.262 180 L C 0.588 177.466 176.870 0.014 0.000 1.006 180 L CA -1.301 53.545 54.840 0.009 0.000 0.818 180 L CB 2.174 44.289 42.059 0.094 0.000 1.354 180 L HN 0.662 nan 8.230 nan 0.000 0.415 181 S N -0.084 115.640 115.700 0.039 0.000 2.572 181 S HA 0.059 4.529 4.470 0.000 0.000 0.279 181 S C 0.919 175.561 174.600 0.071 0.000 1.341 181 S CA -0.311 57.910 58.200 0.036 0.000 1.043 181 S CB 1.353 64.574 63.200 0.034 0.000 0.887 181 S HN 0.740 nan 8.310 nan 0.000 0.516 182 K N 2.807 123.237 120.400 0.051 0.000 2.097 182 K HA -0.258 4.062 4.320 0.000 0.000 0.214 182 K C 2.086 178.758 176.600 0.120 0.000 1.052 182 K CA 2.332 58.670 56.287 0.086 0.000 0.932 182 K CB -1.186 31.343 32.500 0.047 0.000 0.716 182 K HN 0.817 nan 8.250 nan 0.000 0.455 183 A N 0.822 123.686 122.820 0.074 0.000 1.858 183 A HA -0.191 4.129 4.320 0.000 0.000 0.216 183 A C 1.950 179.569 177.584 0.057 0.000 1.190 183 A CA 2.087 54.155 52.037 0.052 0.000 0.617 183 A CB -0.916 18.101 19.000 0.028 0.000 0.827 183 A HN 0.517 nan 8.150 nan 0.000 0.443 184 D N -1.873 118.576 120.400 0.082 0.000 2.178 184 D HA -0.144 4.496 4.640 0.000 0.000 0.201 184 D C 1.627 178.037 176.300 0.184 0.000 0.980 184 D CA 1.390 55.449 54.000 0.099 0.000 0.842 184 D CB -0.377 40.498 40.800 0.125 0.000 0.948 184 D HN 0.602 nan 8.370 nan 0.000 0.472 185 Y N 1.773 122.133 120.300 0.101 0.000 2.200 185 Y HA -0.126 4.425 4.550 0.000 0.000 0.290 185 Y C 1.871 177.876 175.900 0.175 0.000 1.137 185 Y CA 1.516 59.711 58.100 0.159 0.000 1.163 185 Y CB -0.079 38.399 38.460 0.029 0.000 0.988 185 Y HN -0.043 nan 8.280 nan 0.000 0.518 186 E N -0.201 120.006 120.200 0.010 0.000 2.347 186 E HA -0.134 4.216 4.350 0.000 0.000 0.196 186 E C 1.761 178.296 176.600 -0.109 0.000 1.008 186 E CA 0.629 56.981 56.400 -0.081 0.000 0.852 186 E CB -0.027 29.675 29.700 0.004 0.000 0.783 186 E HN 0.481 nan 8.360 nan 0.000 0.505 187 K N -0.061 120.246 120.400 -0.156 0.000 2.365 187 K HA -0.005 4.315 4.320 0.000 0.000 0.199 187 K C 0.357 176.663 176.600 -0.490 0.000 1.045 187 K CA 0.619 56.704 56.287 -0.338 0.000 0.962 187 K CB 0.199 32.418 32.500 -0.469 0.000 0.759 187 K HN 0.114 nan 8.250 nan 0.000 0.469 188 H N -1.077 117.967 119.070 -0.042 0.000 2.865 188 H HA 0.201 4.757 4.556 0.000 0.000 0.372 188 H C 0.262 175.533 175.328 -0.095 0.000 1.173 188 H CA -0.601 55.380 56.048 -0.112 0.000 1.147 188 H CB 2.141 31.764 29.762 -0.232 0.000 1.805 188 H HN -0.206 nan 8.280 nan 0.000 0.553 189 K N 0.814 121.217 120.400 0.006 0.000 2.216 189 K HA 0.195 4.515 4.320 0.000 0.000 0.207 189 K C -0.103 176.473 176.600 -0.040 0.000 1.041 189 K CA 0.322 56.615 56.287 0.010 0.000 0.966 189 K CB 0.551 33.051 32.500 0.001 0.000 0.955 189 K HN 0.187 nan 8.250 nan 0.000 0.468 190 V N 2.810 122.598 119.914 -0.211 0.000 2.408 190 V HA 0.175 4.295 4.120 0.000 0.000 0.267 190 V C -1.081 174.718 176.094 -0.493 0.000 1.047 190 V CA -0.321 61.832 62.300 -0.245 0.000 0.937 190 V CB 0.353 32.068 31.823 -0.180 0.000 0.999 190 V HN 0.163 nan 8.190 nan 0.000 0.472 191 Y N 3.195 123.242 120.300 -0.423 0.000 2.328 191 Y HA 0.729 5.279 4.550 0.000 0.000 0.336 191 Y C 0.318 176.056 175.900 -0.270 0.000 0.960 191 Y CA -0.456 57.421 58.100 -0.371 0.000 1.134 191 Y CB 1.984 40.073 38.460 -0.618 0.000 1.166 191 Y HN 0.700 nan 8.280 nan 0.000 0.464 192 A N 2.184 125.044 122.820 0.066 0.000 2.449 192 A HA 0.769 5.089 4.320 0.000 0.000 0.302 192 A C -1.039 176.490 177.584 -0.092 0.000 1.048 192 A CA -0.777 51.253 52.037 -0.011 0.000 0.708 192 A CB 0.502 19.461 19.000 -0.068 0.000 1.274 192 A HN 0.922 nan 8.150 nan 0.000 0.410 193 c N 0.768 119.175 118.600 -0.322 0.000 2.379 193 c HA 0.842 5.412 4.570 0.000 0.000 0.323 193 c C -0.317 173.556 174.090 -0.362 0.000 1.262 193 c CA -0.677 55.270 56.329 -0.636 0.000 1.581 193 c CB 0.649 42.459 42.510 -1.166 0.000 2.221 193 c HN 0.933 nan 8.230 nan 0.000 0.497 194 E N 2.361 122.376 120.200 -0.308 0.000 2.145 194 E HA 0.563 4.913 4.350 0.000 0.000 0.270 194 E C -1.241 175.243 176.600 -0.194 0.000 0.906 194 E CA -0.340 55.939 56.400 -0.202 0.000 0.761 194 E CB 1.746 31.361 29.700 -0.142 0.000 1.116 194 E HN 0.727 nan 8.360 nan 0.000 0.408 195 V N 4.085 123.896 119.914 -0.172 0.000 2.394 195 V HA 0.310 4.430 4.120 0.000 0.000 0.282 195 V C -0.106 175.920 176.094 -0.114 0.000 1.031 195 V CA -0.436 61.768 62.300 -0.161 0.000 0.881 195 V CB 1.731 33.445 31.823 -0.182 0.000 0.982 195 V HN 0.692 nan 8.190 nan 0.000 0.451 196 T N 4.990 119.487 114.554 -0.095 0.000 2.792 196 T HA 0.531 4.881 4.350 0.000 0.000 0.280 196 T C -0.770 173.916 174.700 -0.024 0.000 0.990 196 T CA -0.334 61.731 62.100 -0.060 0.000 0.960 196 T CB 0.591 69.422 68.868 -0.062 0.000 0.939 196 T HN 0.773 nan 8.240 nan 0.000 0.439 197 H N 1.816 120.812 119.070 -0.124 0.000 3.046 197 H HA 0.214 4.770 4.556 0.000 0.000 0.363 197 H C 0.632 175.920 175.328 -0.066 0.000 1.203 197 H CA -0.474 55.499 56.048 -0.124 0.000 1.169 197 H CB 2.063 31.713 29.762 -0.187 0.000 1.851 197 H HN 0.694 nan 8.280 nan 0.000 0.546 198 Q N 2.485 121.939 119.800 -0.576 0.000 2.173 198 Q HA -0.121 4.219 4.340 0.000 0.000 0.208 198 Q C 1.277 177.237 176.000 -0.066 0.000 0.989 198 Q CA 2.195 57.815 55.803 -0.305 0.000 0.872 198 Q CB -0.255 28.265 28.738 -0.364 0.000 0.909 198 Q HN 0.818 nan 8.270 nan 0.000 0.420 199 G N -0.194 108.699 108.800 0.154 0.000 2.920 199 G HA2 0.156 4.116 3.960 0.000 0.000 0.208 199 G HA3 0.156 4.116 3.960 0.000 0.000 0.208 199 G C 0.158 175.144 174.900 0.144 0.000 1.159 199 G CA -0.228 45.007 45.100 0.224 0.000 0.784 199 G HN 0.162 nan 8.290 nan 0.000 0.535 200 L N 1.050 122.339 121.223 0.111 0.000 2.322 200 L HA 0.251 4.591 4.340 0.000 0.000 0.281 200 L C 1.628 178.507 176.870 0.015 0.000 1.014 200 L CA -0.579 54.288 54.840 0.046 0.000 0.815 200 L CB 2.133 44.208 42.059 0.026 0.000 1.247 200 L HN 0.161 nan 8.230 nan 0.000 0.421 201 S N 0.248 115.951 115.700 0.005 0.000 2.461 201 S HA 0.024 4.494 4.470 0.000 0.000 0.228 201 S C 0.614 175.205 174.600 -0.014 0.000 1.005 201 S CA 0.402 58.599 58.200 -0.005 0.000 0.942 201 S CB -0.038 63.160 63.200 -0.004 0.000 0.776 201 S HN 0.701 nan 8.310 nan 0.000 0.514 202 S N 0.033 115.721 115.700 -0.019 0.000 2.596 202 S HA 0.708 5.178 4.470 0.000 0.000 0.270 202 S C -3.517 171.060 174.600 -0.037 0.000 1.155 202 S CA -1.578 56.605 58.200 -0.028 0.000 0.827 202 S CB 0.729 63.912 63.200 -0.029 0.000 1.130 202 S HN 0.062 nan 8.310 nan 0.000 0.467 203 P HA 0.352 nan 4.420 nan 0.000 0.271 203 P C -1.029 176.228 177.300 -0.072 0.000 1.216 203 P CA -0.441 62.622 63.100 -0.061 0.000 0.776 203 P CB 0.447 32.108 31.700 -0.066 0.000 0.881 204 V N 3.658 123.519 119.914 -0.089 0.000 2.432 204 V HA 0.265 4.385 4.120 0.000 0.000 0.275 204 V C 0.436 176.459 176.094 -0.119 0.000 1.043 204 V CA 0.101 62.339 62.300 -0.103 0.000 0.925 204 V CB 1.265 33.015 31.823 -0.122 0.000 0.985 204 V HN 0.529 nan 8.190 nan 0.000 0.466 205 T N 5.943 120.432 114.554 -0.108 0.000 2.779 205 T HA 0.446 4.796 4.350 0.000 0.000 0.280 205 T C -0.350 174.287 174.700 -0.105 0.000 0.987 205 T CA -0.740 61.292 62.100 -0.113 0.000 0.966 205 T CB 0.862 69.675 68.868 -0.092 0.000 0.933 205 T HN 0.422 nan 8.240 nan 0.000 0.442 206 K N 2.672 123.003 120.400 -0.114 0.000 2.292 206 K HA 0.721 5.041 4.320 0.000 0.000 0.257 206 K C -0.444 176.143 176.600 -0.022 0.000 0.940 206 K CA -0.660 55.583 56.287 -0.075 0.000 0.811 206 K CB 1.992 34.434 32.500 -0.097 0.000 1.120 206 K HN 0.797 nan 8.250 nan 0.000 0.428 207 S N 1.262 116.982 115.700 0.034 0.000 2.579 207 S HA 0.816 5.286 4.470 0.000 0.000 0.272 207 S C -0.836 173.874 174.600 0.183 0.000 1.141 207 S CA -0.997 57.235 58.200 0.053 0.000 0.843 207 S CB 1.192 64.378 63.200 -0.022 0.000 1.122 207 S HN 0.489 nan 8.310 nan 0.000 0.468 208 F N -0.998 119.033 119.950 0.136 0.000 2.626 208 F HA 0.719 5.246 4.527 0.000 0.000 0.311 208 F C -1.283 174.622 175.800 0.174 0.000 1.088 208 F CA -1.102 56.977 58.000 0.132 0.000 0.949 208 F CB 1.056 40.137 39.000 0.134 0.000 1.322 208 F HN 0.469 nan 8.300 nan 0.000 0.461 209 N N 2.638 121.530 118.700 0.321 0.000 2.426 209 N HA 0.288 5.028 4.740 0.000 0.000 0.275 209 N C -0.287 175.473 175.510 0.417 0.000 1.019 209 N CA -0.610 52.584 53.050 0.240 0.000 0.941 209 N CB 1.982 40.554 38.487 0.141 0.000 1.123 209 N HN 0.785 nan 8.380 nan 0.000 0.486 210 R N 0.000 120.731 120.500 0.386 0.000 2.786 210 R HA 0.000 4.340 4.340 0.000 0.000 0.208 210 R CA 0.000 56.300 56.100 0.333 0.000 0.921 210 R CB 0.000 30.354 30.300 0.091 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535