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 1dr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRSLNSIVAV CQNMGIGKDG NLPWPPLRNE YKYFQRMTST SHVEGKQNAV DATA SEQUENCE IMGKKTWFSI PEKNRPLKDR INIVLSRELK EAPKGAHYLS KSLDDALALL DATA SEQUENCE DSPELKSKVD MVWIVGGTAV YKAAMEKPIN HRLFVTRILH EFESDTFFPE DATA SEQUENCE IDYKDFKLLT EYPGVPADIQ EEDGIQYKFE VYQKSV 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 0.000 176.072 176.094 -0.037 0.000 1.182 1 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 1 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 2 R N 0.628 121.107 120.500 -0.035 0.000 2.081 2 R HA 0.539 4.662 4.340 -0.362 0.000 0.235 2 R C 1.192 177.472 176.300 -0.034 0.000 1.131 2 R CA 2.464 58.547 56.100 -0.028 0.000 0.960 2 R CB -1.154 nan 30.300 nan 0.000 0.856 2 R HN 2.627 nan 8.270 nan 0.000 0.436 3 S N -2.748 112.919 115.700 -0.056 0.000 2.586 3 S HA 0.606 4.859 4.470 -0.362 0.000 0.277 3 S C -1.064 173.452 174.600 -0.140 0.000 1.131 3 S CA -0.917 57.240 58.200 -0.070 0.000 0.848 3 S CB 0.722 63.900 63.200 -0.037 0.000 1.091 3 S HN 0.281 nan 8.310 nan 0.000 0.453 4 L N 1.800 122.889 121.223 -0.222 0.000 2.332 4 L HA 0.692 4.815 4.340 -0.362 0.000 0.269 4 L C -0.281 176.379 176.870 -0.350 0.000 1.016 4 L CA -1.011 53.607 54.840 -0.370 0.000 0.809 4 L CB 1.510 43.178 42.059 -0.652 0.000 1.280 4 L HN 0.723 nan 8.230 nan 0.000 0.447 5 N N 0.050 118.540 118.700 -0.350 0.000 2.235 5 N HA 0.450 4.973 4.740 -0.362 0.000 0.293 5 N C -1.607 173.967 175.510 0.107 0.000 1.083 5 N CA -0.469 52.437 53.050 -0.240 0.000 0.801 5 N CB 2.409 40.179 38.487 -1.195 0.000 1.559 5 N HN 0.425 nan 8.380 nan 0.000 0.472 6 S N 1.045 117.044 115.700 0.497 0.000 2.526 6 S HA 0.646 4.899 4.470 -0.362 0.000 0.293 6 S C -0.639 174.394 174.600 0.721 0.000 1.092 6 S CA -0.599 58.004 58.200 0.671 0.000 0.980 6 S CB 1.827 65.461 63.200 0.724 0.000 1.048 6 S HN 0.535 nan 8.310 nan 0.000 0.483 7 I N 2.497 123.492 120.570 0.710 0.000 2.619 7 I HA 0.818 4.770 4.170 -0.362 0.000 0.292 7 I C -1.439 174.958 176.117 0.466 0.000 1.100 7 I CA -0.577 61.067 61.300 0.572 0.000 1.043 7 I CB 1.614 39.900 38.000 0.476 0.000 1.239 7 I HN 0.494 nan 8.210 nan 0.000 0.420 8 V N 6.079 126.141 119.914 0.246 0.000 3.147 8 V HA 0.881 4.784 4.120 -0.362 0.000 0.299 8 V C -1.394 174.747 176.094 0.077 0.000 1.302 8 V CA -0.200 62.147 62.300 0.078 0.000 1.015 8 V CB 2.229 33.756 31.823 -0.493 0.000 1.086 8 V HN 0.881 nan 8.190 nan 0.000 0.437 9 A N 4.164 127.058 122.820 0.122 0.000 2.304 9 A HA 0.871 4.974 4.320 -0.362 0.000 0.314 9 A C -0.814 176.876 177.584 0.176 0.000 1.187 9 A CA -0.125 51.985 52.037 0.122 0.000 0.810 9 A CB 1.430 20.584 19.000 0.257 0.000 1.183 9 A HN 1.881 nan 8.150 nan 0.000 0.487 10 V N 0.472 120.407 119.914 0.035 0.000 2.735 10 V HA 0.752 4.655 4.120 -0.362 0.000 0.310 10 V C 0.305 176.455 176.094 0.093 0.000 1.061 10 V CA -0.898 61.464 62.300 0.103 0.000 0.913 10 V CB 0.354 32.165 31.823 -0.020 0.000 1.005 10 V HN 1.319 nan 8.190 nan 0.000 0.428 11 C N 2.602 122.056 119.300 0.256 0.000 2.478 11 C HA 0.497 4.740 4.460 -0.362 0.000 0.379 11 C C 1.734 176.833 174.990 0.182 0.000 1.470 11 C CA -0.313 58.855 59.018 0.249 0.000 2.066 11 C CB 0.504 28.535 27.740 0.485 0.000 2.001 11 C HN 1.012 nan 8.230 nan 0.000 0.550 12 Q N 0.587 120.481 119.800 0.157 0.000 2.181 12 Q HA -0.111 4.012 4.340 -0.362 0.000 0.205 12 Q C 2.197 178.286 176.000 0.148 0.000 0.980 12 Q CA 2.260 58.130 55.803 0.111 0.000 0.862 12 Q CB -0.445 28.324 28.738 0.052 0.000 0.905 12 Q HN 0.949 nan 8.270 nan 0.000 0.429 13 N N -0.434 118.395 118.700 0.214 0.000 2.322 13 N HA 0.108 4.630 4.740 -0.362 0.000 0.194 13 N C 0.540 176.259 175.510 0.348 0.000 1.126 13 N CA 0.538 53.743 53.050 0.258 0.000 0.845 13 N CB 0.027 38.697 38.487 0.306 0.000 0.976 13 N HN 0.113 nan 8.380 nan 0.000 0.475 14 M N -2.095 117.682 119.600 0.296 0.000 2.976 14 M HA -0.094 4.169 4.480 -0.362 0.000 0.209 14 M C 0.609 177.126 176.300 0.363 0.000 0.579 14 M CA 0.422 55.913 55.300 0.318 0.000 0.783 14 M CB -2.352 30.450 32.600 0.337 0.000 2.807 14 M HN 0.475 nan 8.290 nan 0.000 0.362 15 G N 1.072 110.014 108.800 0.236 0.000 2.483 15 G HA2 0.527 4.270 3.960 -0.362 0.000 0.248 15 G HA3 0.527 4.270 3.960 -0.362 0.000 0.248 15 G C 1.009 175.915 174.900 0.009 0.000 1.248 15 G CA 0.010 44.991 45.100 -0.198 0.000 0.838 15 G HN 0.764 nan 8.290 nan 0.000 0.566 16 I N -0.780 119.731 120.570 -0.098 0.000 4.526 16 I HA 0.568 4.520 4.170 -0.362 0.000 0.330 16 I C 0.603 176.585 176.117 -0.226 0.000 1.323 16 I CA -0.124 61.156 61.300 -0.033 0.000 1.218 16 I CB 0.884 38.960 38.000 0.127 0.000 1.233 16 I HN 0.628 nan 8.210 nan 0.000 0.430 17 G N 1.335 109.960 108.800 -0.292 0.000 2.646 17 G HA2 0.583 4.326 3.960 -0.362 0.000 0.291 17 G HA3 0.583 4.326 3.960 -0.362 0.000 0.291 17 G C -2.039 172.699 174.900 -0.271 0.000 1.445 17 G CA -0.754 44.167 45.100 -0.299 0.000 0.814 17 G HN 0.222 nan 8.290 nan 0.000 0.495 18 K N 0.411 120.671 120.400 -0.233 0.000 2.571 18 K HA 0.490 4.592 4.320 -0.362 0.000 0.252 18 K C -0.787 175.735 176.600 -0.128 0.000 0.956 18 K CA -0.384 55.807 56.287 -0.160 0.000 0.822 18 K CB 1.345 33.755 32.500 -0.150 0.000 1.286 18 K HN 0.387 nan 8.250 nan 0.000 0.439 19 D N 3.452 123.802 120.400 -0.083 0.000 2.837 19 D HA -0.186 4.237 4.640 -0.362 0.000 0.230 19 D C 0.685 176.940 176.300 -0.076 0.000 1.152 19 D CA 2.233 56.193 54.000 -0.067 0.000 0.736 19 D CB -1.216 39.546 40.800 -0.063 0.000 1.084 19 D HN 1.158 nan 8.370 nan 0.000 0.429 20 G N -1.026 107.727 108.800 -0.078 0.000 2.162 20 G HA2 -0.383 3.360 3.960 -0.362 0.000 0.260 20 G HA3 -0.383 3.360 3.960 -0.362 0.000 0.260 20 G C 0.316 175.153 174.900 -0.106 0.000 0.976 20 G CA 0.707 45.765 45.100 -0.070 0.000 0.655 20 G HN 0.656 nan 8.290 nan 0.000 0.533 21 N N -1.405 117.200 118.700 -0.158 0.000 3.167 21 N HA 0.758 5.281 4.740 -0.362 0.000 0.323 21 N C 0.201 175.513 175.510 -0.330 0.000 1.478 21 N CA -0.843 52.076 53.050 -0.219 0.000 0.753 21 N CB 0.751 39.114 38.487 -0.207 0.000 1.721 21 N HN 0.102 nan 8.380 nan 0.000 0.618 22 L N 1.374 122.317 121.223 -0.467 0.000 2.436 22 L HA 0.361 4.484 4.340 -0.362 0.000 0.265 22 L C -1.298 175.053 176.870 -0.864 0.000 1.168 22 L CA -1.362 52.984 54.840 -0.823 0.000 0.815 22 L CB 0.787 42.200 42.059 -1.076 0.000 1.109 22 L HN 0.605 nan 8.230 nan 0.000 0.462 23 P HA -0.060 nan 4.420 nan 0.000 0.225 23 P C -0.801 176.079 177.300 -0.701 0.000 1.156 23 P CA 0.752 63.459 63.100 -0.655 0.000 0.787 23 P CB 0.058 31.546 31.700 -0.354 0.000 0.802 24 W N -0.709 120.148 121.300 -0.738 0.000 2.655 24 W HA 0.697 5.140 4.660 -0.362 0.000 0.358 24 W C -2.589 173.671 176.519 -0.431 0.000 1.100 24 W CA -2.874 53.860 57.345 -1.018 0.000 1.195 24 W CB -1.204 27.551 29.460 -1.174 0.000 1.403 24 W HN -0.342 nan 8.180 nan 0.000 0.589 25 P HA 0.192 nan 4.420 nan 0.000 0.275 25 P C -2.290 175.068 177.300 0.096 0.000 1.270 25 P CA -1.012 62.091 63.100 0.004 0.000 0.791 25 P CB -0.409 31.314 31.700 0.038 0.000 1.089 26 P HA 0.191 nan 4.420 nan 0.000 0.276 26 P C -0.862 176.499 177.300 0.101 0.000 1.230 26 P CA 0.402 63.538 63.100 0.060 0.000 0.776 26 P CB 0.368 32.053 31.700 -0.024 0.000 0.888 27 L N 3.689 124.991 121.223 0.131 0.000 2.384 27 L HA 0.381 4.504 4.340 -0.362 0.000 0.261 27 L C 1.975 178.944 176.870 0.165 0.000 1.024 27 L CA -0.568 54.340 54.840 0.115 0.000 0.899 27 L CB 1.139 43.206 42.059 0.014 0.000 1.243 27 L HN 0.398 nan 8.230 nan 0.000 0.449 28 R N 1.684 122.275 120.500 0.150 0.000 2.112 28 R HA -0.210 3.913 4.340 -0.362 0.000 0.242 28 R C 1.564 178.002 176.300 0.229 0.000 1.137 28 R CA 2.134 58.337 56.100 0.172 0.000 0.944 28 R CB 0.170 30.543 30.300 0.122 0.000 0.857 28 R HN 0.646 nan 8.270 nan 0.000 0.435 29 N N 0.430 119.264 118.700 0.224 0.000 2.142 29 N HA -0.173 4.349 4.740 -0.362 0.000 0.186 29 N C 1.652 177.362 175.510 0.333 0.000 1.023 29 N CA 0.938 54.148 53.050 0.267 0.000 0.852 29 N CB -0.380 38.266 38.487 0.264 0.000 0.998 29 N HN 0.300 nan 8.380 nan 0.000 0.424 30 E N 0.562 120.934 120.200 0.288 0.000 2.077 30 E HA -0.186 3.947 4.350 -0.362 0.000 0.193 30 E C 1.756 178.562 176.600 0.344 0.000 0.989 30 E CA 0.894 57.426 56.400 0.219 0.000 0.800 30 E CB -0.270 29.305 29.700 -0.208 0.000 0.746 30 E HN 0.397 nan 8.360 nan 0.000 0.452 31 Y N 1.307 121.730 120.300 0.206 0.000 2.133 31 Y HA -0.140 4.197 4.550 -0.355 0.000 0.287 31 Y C 2.345 178.403 175.900 0.263 0.000 1.134 31 Y CA 2.031 60.268 58.100 0.229 0.000 1.133 31 Y CB -0.042 38.502 38.460 0.139 0.000 0.987 31 Y HN -0.050 nan 8.280 nan 0.000 0.502 32 K N -1.089 119.467 120.400 0.260 0.000 2.218 32 K HA -0.275 3.828 4.320 -0.362 0.000 0.205 32 K C 1.908 178.540 176.600 0.053 0.000 1.046 32 K CA 1.726 58.088 56.287 0.124 0.000 0.933 32 K CB -0.472 32.113 32.500 0.142 0.000 0.728 32 K HN 0.499 nan 8.250 nan 0.000 0.454 33 Y N 0.232 120.539 120.300 0.012 0.000 2.220 33 Y HA -0.235 4.092 4.550 -0.371 0.000 0.291 33 Y C 1.951 177.729 175.900 -0.203 0.000 1.129 33 Y CA 1.344 59.395 58.100 -0.082 0.000 1.161 33 Y CB -0.309 38.126 38.460 -0.041 0.000 0.997 33 Y HN 0.082 nan 8.280 nan 0.000 0.522 34 F N 1.166 120.972 119.950 -0.240 0.000 2.171 34 F HA -0.193 4.121 4.527 -0.355 0.000 0.300 34 F C 2.078 177.526 175.800 -0.588 0.000 1.090 34 F CA 1.754 59.483 58.000 -0.452 0.000 1.293 34 F CB -0.547 38.251 39.000 -0.336 0.000 1.013 34 F HN 0.101 nan 8.300 nan 0.000 0.486 35 Q N 0.882 120.226 119.800 -0.760 0.000 1.990 35 Q HA -0.229 3.894 4.340 -0.362 0.000 0.200 35 Q C 2.470 178.102 176.000 -0.614 0.000 0.980 35 Q CA 1.919 57.311 55.803 -0.685 0.000 0.832 35 Q CB -0.808 27.751 28.738 -0.298 0.000 0.897 35 Q HN 0.553 nan 8.270 nan 0.000 0.427 36 R N 0.209 120.439 120.500 -0.450 0.000 2.103 36 R HA -0.154 3.969 4.340 -0.362 0.000 0.242 36 R C 2.171 178.145 176.300 -0.543 0.000 1.142 36 R CA 1.802 57.670 56.100 -0.386 0.000 0.960 36 R CB -0.076 30.078 30.300 -0.242 0.000 0.858 36 R HN 0.161 nan 8.270 nan 0.000 0.439 37 M N 0.680 119.796 119.600 -0.806 0.000 2.156 37 M HA -0.064 4.198 4.480 -0.362 0.000 0.264 37 M C 2.415 177.971 176.300 -1.239 0.000 1.067 37 M CA 2.151 56.877 55.300 -0.957 0.000 1.131 37 M CB -0.998 30.852 32.600 -1.251 0.000 1.368 37 M HN 0.382 nan 8.290 nan 0.000 0.416 38 T N -2.495 111.165 114.554 -1.490 0.000 2.951 38 T HA 0.019 4.152 4.350 -0.362 0.000 0.268 38 T C 1.960 176.157 174.700 -0.838 0.000 1.073 38 T CA 1.457 62.590 62.100 -1.611 0.000 1.134 38 T CB -0.283 67.738 68.868 -1.411 0.000 0.884 38 T HN 0.186 nan 8.240 nan 0.000 0.479 39 S N 1.116 116.439 115.700 -0.629 0.000 2.425 39 S HA 0.083 4.336 4.470 -0.362 0.000 0.225 39 S C 0.875 175.316 174.600 -0.266 0.000 1.024 39 S CA 0.319 58.303 58.200 -0.360 0.000 0.951 39 S CB -0.167 62.852 63.200 -0.303 0.000 0.796 39 S HN 0.623 nan 8.310 nan 0.000 0.498 40 T N 2.559 116.937 114.554 -0.292 0.000 2.738 40 T HA 0.307 4.440 4.350 -0.362 0.000 0.294 40 T C -0.106 174.380 174.700 -0.356 0.000 0.914 40 T CA -0.110 61.825 62.100 -0.276 0.000 1.052 40 T CB 0.911 69.631 68.868 -0.247 0.000 0.897 40 T HN 0.125 nan 8.240 nan 0.000 0.522 41 S N 2.247 117.748 115.700 -0.333 0.000 2.617 41 S HA 0.287 4.540 4.470 -0.362 0.000 0.283 41 S C 0.013 174.311 174.600 -0.503 0.000 1.189 41 S CA -0.762 57.239 58.200 -0.331 0.000 1.036 41 S CB 0.412 63.533 63.200 -0.132 0.000 1.014 41 S HN 0.784 nan 8.310 nan 0.000 0.522 42 H N 1.649 120.732 119.070 0.022 0.000 2.524 42 H HA 0.529 4.902 4.556 -0.306 0.000 0.297 42 H C -1.016 174.316 175.328 0.008 0.000 1.115 42 H CA -0.224 55.832 56.048 0.013 0.000 1.027 42 H CB 0.300 30.074 29.762 0.020 0.000 1.591 42 H HN 0.198 nan 8.280 nan 0.000 0.543 43 V N 1.737 121.672 119.914 0.035 0.000 2.719 43 V HA 0.015 3.918 4.120 -0.362 0.000 0.289 43 V C -0.199 175.896 176.094 0.002 0.000 1.167 43 V CA -1.220 61.098 62.300 0.029 0.000 0.929 43 V CB 1.693 33.538 31.823 0.037 0.000 1.050 43 V HN 0.557 nan 8.190 nan 0.000 0.448 44 E N 3.355 123.556 120.200 0.002 0.000 2.437 44 E HA 0.393 4.526 4.350 -0.362 0.000 0.263 44 E C 1.090 177.686 176.600 -0.007 0.000 1.030 44 E CA 0.574 56.969 56.400 -0.007 0.000 0.934 44 E CB 0.694 30.392 29.700 -0.004 0.000 0.943 44 E HN 1.348 nan 8.360 nan 0.000 0.444 45 G N 2.483 111.276 108.800 -0.012 0.000 2.217 45 G HA2 -0.276 3.466 3.960 -0.362 0.000 0.246 45 G HA3 -0.276 3.466 3.960 -0.362 0.000 0.246 45 G C -0.087 174.806 174.900 -0.013 0.000 0.990 45 G CA 0.463 45.557 45.100 -0.011 0.000 0.627 45 G HN 0.543 nan 8.290 nan 0.000 0.522 46 K N -0.184 120.207 120.400 -0.016 0.000 2.295 46 K HA 0.788 4.891 4.320 -0.362 0.000 0.239 46 K C -0.086 176.497 176.600 -0.028 0.000 0.991 46 K CA -0.678 55.598 56.287 -0.017 0.000 0.845 46 K CB 1.809 34.304 32.500 -0.008 0.000 1.197 46 K HN 0.199 nan 8.250 nan 0.000 0.441 47 Q N 0.463 120.249 119.800 -0.023 0.000 2.451 47 Q HA 0.366 4.489 4.340 -0.362 0.000 0.281 47 Q C -1.017 174.982 176.000 -0.002 0.000 1.099 47 Q CA -1.046 54.740 55.803 -0.028 0.000 0.806 47 Q CB 1.869 30.585 28.738 -0.036 0.000 1.419 47 Q HN 0.452 nan 8.270 nan 0.000 0.427 48 N N -0.146 118.561 118.700 0.011 0.000 2.434 48 N HA 0.582 5.104 4.740 -0.362 0.000 0.266 48 N C -1.205 174.360 175.510 0.092 0.000 1.223 48 N CA -0.158 52.946 53.050 0.090 0.000 0.972 48 N CB 1.255 39.849 38.487 0.178 0.000 1.207 48 N HN 0.593 nan 8.380 nan 0.000 0.525 49 A N 0.012 122.914 122.820 0.136 0.000 2.330 49 A HA 0.594 4.696 4.320 -0.362 0.000 0.327 49 A C -0.450 177.251 177.584 0.195 0.000 1.155 49 A CA -0.693 51.422 52.037 0.130 0.000 0.803 49 A CB 0.613 19.665 19.000 0.086 0.000 1.208 49 A HN 0.424 nan 8.150 nan 0.000 0.477 50 V N 0.696 120.720 119.914 0.184 0.000 2.448 50 V HA 0.776 4.679 4.120 -0.362 0.000 0.295 50 V C -0.598 175.601 176.094 0.175 0.000 1.025 50 V CA -0.567 61.860 62.300 0.211 0.000 0.859 50 V CB 0.855 32.794 31.823 0.194 0.000 0.988 50 V HN 0.642 nan 8.190 nan 0.000 0.431 51 I N 6.936 127.602 120.570 0.160 0.000 2.378 51 I HA 0.722 4.675 4.170 -0.362 0.000 0.291 51 I C 0.015 176.187 176.117 0.091 0.000 0.992 51 I CA -0.471 60.892 61.300 0.104 0.000 1.154 51 I CB 1.771 39.814 38.000 0.072 0.000 1.315 51 I HN 0.924 nan 8.210 nan 0.000 0.448 52 M N 4.248 123.888 119.600 0.067 0.000 2.578 52 M HA 0.767 5.030 4.480 -0.362 0.000 0.276 52 M C -0.680 175.638 176.300 0.030 0.000 1.245 52 M CA -0.672 54.659 55.300 0.052 0.000 0.871 52 M CB 1.972 34.646 32.600 0.124 0.000 1.722 52 M HN 0.459 nan 8.290 nan 0.000 0.473 53 G N 0.891 109.704 108.800 0.022 0.000 2.528 53 G HA2 0.309 4.052 3.960 -0.362 0.000 0.289 53 G HA3 0.309 4.052 3.960 -0.362 0.000 0.289 53 G C 0.085 175.034 174.900 0.083 0.000 1.192 53 G CA -0.537 44.582 45.100 0.032 0.000 0.921 53 G HN 1.045 nan 8.290 nan 0.000 0.512 54 K N -0.074 120.386 120.400 0.100 0.000 2.015 54 K HA -0.175 3.928 4.320 -0.362 0.000 0.216 54 K C 2.431 179.230 176.600 0.332 0.000 1.052 54 K CA 1.884 58.289 56.287 0.197 0.000 0.937 54 K CB -0.155 32.477 32.500 0.220 0.000 0.719 54 K HN 0.450 nan 8.250 nan 0.000 0.446 55 K N -0.460 120.085 120.400 0.242 0.000 2.032 55 K HA -0.119 3.984 4.320 -0.362 0.000 0.209 55 K C 2.173 178.879 176.600 0.177 0.000 1.048 55 K CA 1.918 58.337 56.287 0.220 0.000 0.927 55 K CB -0.302 32.269 32.500 0.118 0.000 0.712 55 K HN 0.249 nan 8.250 nan 0.000 0.441 56 T N 0.846 115.474 114.554 0.125 0.000 2.833 56 T HA -0.174 3.959 4.350 -0.362 0.000 0.269 56 T C 1.193 175.949 174.700 0.094 0.000 1.054 56 T CA 0.945 63.094 62.100 0.082 0.000 1.135 56 T CB -0.177 68.727 68.868 0.060 0.000 0.869 56 T HN 0.465 nan 8.240 nan 0.000 0.466 57 W N 0.994 122.244 121.300 -0.084 0.000 2.407 57 W HA -0.093 4.349 4.660 -0.364 0.000 0.305 57 W C 1.157 177.530 176.519 -0.244 0.000 1.196 57 W CA 0.615 57.826 57.345 -0.224 0.000 1.311 57 W CB -0.513 28.705 29.460 -0.404 0.000 1.135 57 W HN 0.241 nan 8.180 nan 0.000 0.514 58 F N 2.031 122.009 119.950 0.048 0.000 2.502 58 F HA -0.160 4.150 4.527 -0.361 0.000 0.298 58 F C 2.909 178.623 175.800 -0.143 0.000 1.111 58 F CA 1.645 59.594 58.000 -0.085 0.000 1.445 58 F CB -1.006 38.029 39.000 0.059 0.000 1.081 58 F HN -0.112 nan 8.300 nan 0.000 0.558 59 S N 0.002 115.710 115.700 0.013 0.000 2.453 59 S HA -0.022 4.231 4.470 -0.362 0.000 0.231 59 S C 0.806 175.326 174.600 -0.133 0.000 1.005 59 S CA 0.167 58.336 58.200 -0.053 0.000 0.949 59 S CB -0.842 62.324 63.200 -0.058 0.000 0.774 59 S HN 0.228 nan 8.310 nan 0.000 0.510 60 I N 3.232 123.675 120.570 -0.212 0.000 2.471 60 I HA 0.271 4.223 4.170 -0.362 0.000 0.286 60 I C -2.472 173.492 176.117 -0.255 0.000 1.079 60 I CA -2.510 58.633 61.300 -0.262 0.000 1.398 60 I CB 0.500 38.273 38.000 -0.379 0.000 1.403 60 I HN 0.001 nan 8.210 nan 0.000 0.530 61 P HA -0.093 nan 4.420 nan 0.000 0.261 61 P C 0.752 177.946 177.300 -0.177 0.000 1.173 61 P CA 0.219 63.228 63.100 -0.151 0.000 0.760 61 P CB 0.483 32.106 31.700 -0.127 0.000 0.783 62 E N 4.084 124.200 120.200 -0.140 0.000 2.130 62 E HA -0.292 3.840 4.350 -0.362 0.000 0.196 62 E C 0.902 177.434 176.600 -0.113 0.000 0.998 62 E CA 1.334 57.654 56.400 -0.132 0.000 0.806 62 E CB -0.042 29.626 29.700 -0.054 0.000 0.738 62 E HN 0.180 nan 8.360 nan 0.000 0.459 63 K N 0.436 120.785 120.400 -0.085 0.000 2.432 63 K HA -0.005 4.098 4.320 -0.362 0.000 0.196 63 K C 0.907 177.464 176.600 -0.071 0.000 1.038 63 K CA 0.400 56.650 56.287 -0.062 0.000 0.986 63 K CB -0.035 32.438 32.500 -0.045 0.000 0.782 63 K HN 0.191 nan 8.250 nan 0.000 0.485 64 N N 0.780 119.419 118.700 -0.102 0.000 2.268 64 N HA 0.018 4.540 4.740 -0.362 0.000 0.204 64 N C -0.167 175.263 175.510 -0.133 0.000 1.124 64 N CA 0.145 53.139 53.050 -0.094 0.000 0.838 64 N CB 0.493 38.926 38.487 -0.089 0.000 0.994 64 N HN 0.051 nan 8.380 nan 0.000 0.489 65 R N 1.019 121.410 120.500 -0.182 0.000 2.589 65 R HA 0.427 4.550 4.340 -0.362 0.000 0.293 65 R C -2.267 173.983 176.300 -0.084 0.000 0.963 65 R CA -1.411 54.525 56.100 -0.274 0.000 0.905 65 R CB 1.662 31.634 30.300 -0.547 0.000 1.144 65 R HN 0.038 nan 8.270 nan 0.000 0.459 66 P HA 0.151 nan 4.420 nan 0.000 0.278 66 P C -0.394 176.950 177.300 0.074 0.000 1.258 66 P CA -0.553 62.603 63.100 0.094 0.000 0.811 66 P CB 0.844 32.649 31.700 0.174 0.000 1.063 67 L N 1.062 122.350 121.223 0.108 0.000 2.660 67 L HA -0.031 4.092 4.340 -0.362 0.000 0.272 67 L C 1.383 178.313 176.870 0.100 0.000 1.194 67 L CA 0.331 55.233 54.840 0.104 0.000 0.945 67 L CB -0.439 41.707 42.059 0.145 0.000 1.212 67 L HN 0.517 nan 8.230 nan 0.000 0.490 68 K N 4.951 125.390 120.400 0.065 0.000 2.484 68 K HA -0.084 4.019 4.320 -0.362 0.000 0.280 68 K C 0.221 176.836 176.600 0.025 0.000 1.013 68 K CA 0.115 56.432 56.287 0.050 0.000 1.029 68 K CB 0.319 32.835 32.500 0.028 0.000 0.902 68 K HN 0.657 nan 8.250 nan 0.000 0.481 69 D N 1.335 121.752 120.400 0.027 0.000 3.077 69 D HA -0.166 4.257 4.640 -0.362 0.000 0.212 69 D C -0.683 175.606 176.300 -0.018 0.000 1.125 69 D CA 1.098 55.094 54.000 -0.008 0.000 0.970 69 D CB -0.716 40.062 40.800 -0.038 0.000 1.110 69 D HN 0.618 nan 8.370 nan 0.000 0.419 70 R N -0.506 120.007 120.500 0.021 0.000 2.795 70 R HA 0.686 4.809 4.340 -0.362 0.000 0.275 70 R C -0.143 176.203 176.300 0.076 0.000 0.981 70 R CA -0.764 55.352 56.100 0.027 0.000 0.917 70 R CB 1.686 32.000 30.300 0.022 0.000 1.202 70 R HN -0.084 nan 8.270 nan 0.000 0.469 71 I N 2.139 122.737 120.570 0.046 0.000 2.337 71 I HA 0.106 4.059 4.170 -0.362 0.000 0.291 71 I C -0.115 176.178 176.117 0.293 0.000 1.046 71 I CA 0.019 61.347 61.300 0.047 0.000 1.324 71 I CB 0.567 38.577 38.000 0.018 0.000 1.409 71 I HN 0.337 nan 8.210 nan 0.000 0.494 72 N N 8.448 127.484 118.700 0.560 0.000 2.411 72 N HA 0.386 4.909 4.740 -0.362 0.000 0.259 72 N C -0.714 174.898 175.510 0.169 0.000 1.103 72 N CA -0.149 53.090 53.050 0.315 0.000 0.954 72 N CB 1.326 39.983 38.487 0.284 0.000 1.085 72 N HN 0.411 nan 8.380 nan 0.000 0.485 73 I N 2.399 123.040 120.570 0.118 0.000 2.406 73 I HA 0.306 4.258 4.170 -0.362 0.000 0.290 73 I C -0.163 175.927 176.117 -0.045 0.000 0.999 73 I CA -0.951 60.383 61.300 0.056 0.000 1.124 73 I CB 1.921 39.979 38.000 0.097 0.000 1.289 73 I HN 0.029 nan 8.210 nan 0.000 0.441 74 V N 6.902 126.717 119.914 -0.165 0.000 2.547 74 V HA 0.473 4.376 4.120 -0.362 0.000 0.299 74 V C 0.025 176.057 176.094 -0.102 0.000 1.040 74 V CA -0.638 61.543 62.300 -0.197 0.000 0.913 74 V CB 2.031 33.579 31.823 -0.459 0.000 0.992 74 V HN 0.467 nan 8.190 nan 0.000 0.449 75 L N 3.487 124.676 121.223 -0.057 0.000 2.317 75 L HA 0.820 4.943 4.340 -0.362 0.000 0.281 75 L C -0.077 176.784 176.870 -0.016 0.000 1.024 75 L CA -0.051 54.773 54.840 -0.027 0.000 0.810 75 L CB 1.773 43.826 42.059 -0.009 0.000 1.240 75 L HN 0.747 nan 8.230 nan 0.000 0.427 76 S N 1.537 117.232 115.700 -0.009 0.000 2.556 76 S HA 0.394 4.647 4.470 -0.362 0.000 0.280 76 S C -0.096 174.509 174.600 0.008 0.000 1.141 76 S CA -0.673 57.533 58.200 0.010 0.000 0.883 76 S CB 1.695 64.904 63.200 0.015 0.000 1.103 76 S HN 0.727 nan 8.310 nan 0.000 0.453 77 R N 1.610 122.119 120.500 0.014 0.000 2.175 77 R HA 0.235 4.358 4.340 -0.362 0.000 0.202 77 R C 1.229 177.537 176.300 0.013 0.000 1.018 77 R CA 0.650 56.757 56.100 0.011 0.000 1.029 77 R CB 0.078 30.385 30.300 0.012 0.000 0.959 77 R HN 0.674 nan 8.270 nan 0.000 0.480 78 E N 0.296 120.508 120.200 0.019 0.000 2.442 78 E HA 0.067 4.200 4.350 -0.362 0.000 0.195 78 E C -0.004 176.610 176.600 0.022 0.000 1.030 78 E CA 0.207 56.619 56.400 0.020 0.000 0.869 78 E CB 0.395 30.108 29.700 0.023 0.000 0.857 78 E HN 0.168 nan 8.360 nan 0.000 0.505 79 L N 0.640 121.877 121.223 0.023 0.000 2.343 79 L HA 0.235 4.357 4.340 -0.362 0.000 0.275 79 L C 1.020 177.895 176.870 0.009 0.000 1.056 79 L CA -0.317 54.536 54.840 0.023 0.000 0.804 79 L CB 1.307 43.384 42.059 0.030 0.000 1.203 79 L HN -0.183 nan 8.230 nan 0.000 0.440 80 K N 0.324 120.729 120.400 0.009 0.000 2.308 80 K HA 0.193 4.296 4.320 -0.362 0.000 0.197 80 K C 0.008 176.607 176.600 -0.002 0.000 1.049 80 K CA 0.562 56.852 56.287 0.004 0.000 0.991 80 K CB 0.557 33.061 32.500 0.007 0.000 0.836 80 K HN 0.490 nan 8.250 nan 0.000 0.500 81 E N -0.861 119.335 120.200 -0.007 0.000 2.356 81 E HA 0.454 4.587 4.350 -0.362 0.000 0.275 81 E C -1.650 174.919 176.600 -0.051 0.000 0.904 81 E CA -0.904 55.484 56.400 -0.021 0.000 0.757 81 E CB 1.831 31.525 29.700 -0.010 0.000 1.232 81 E HN 0.136 nan 8.360 nan 0.000 0.442 82 A N 4.271 127.038 122.820 -0.088 0.000 2.545 82 A HA 0.240 4.343 4.320 -0.362 0.000 0.253 82 A C -2.117 175.361 177.584 -0.178 0.000 1.074 82 A CA -0.795 51.134 52.037 -0.180 0.000 0.760 82 A CB -0.515 18.362 19.000 -0.206 0.000 1.005 82 A HN 0.262 nan 8.150 nan 0.000 0.506 83 P HA 0.031 nan 4.420 nan 0.000 0.267 83 P C -0.219 177.049 177.300 -0.052 0.000 1.201 83 P CA -0.203 62.840 63.100 -0.095 0.000 0.775 83 P CB 0.353 31.914 31.700 -0.230 0.000 0.854 84 K N 1.512 121.971 120.400 0.098 0.000 2.437 84 K HA 0.178 4.281 4.320 -0.362 0.000 0.277 84 K C 1.222 177.938 176.600 0.194 0.000 1.073 84 K CA 1.302 57.652 56.287 0.104 0.000 1.105 84 K CB -1.045 31.532 32.500 0.129 0.000 0.881 84 K HN 0.761 nan 8.250 nan 0.000 0.475 85 G N 2.171 111.025 108.800 0.090 0.000 2.284 85 G HA2 -0.245 3.498 3.960 -0.362 0.000 0.216 85 G HA3 -0.245 3.498 3.960 -0.362 0.000 0.216 85 G C 0.204 175.083 174.900 -0.035 0.000 1.009 85 G CA -0.143 45.030 45.100 0.122 0.000 0.625 85 G HN 0.969 nan 8.290 nan 0.000 0.501 86 A N -0.241 122.410 122.820 -0.281 0.000 2.386 86 A HA 0.668 4.770 4.320 -0.362 0.000 0.248 86 A C 0.805 178.040 177.584 -0.582 0.000 1.082 86 A CA 1.045 52.667 52.037 -0.691 0.000 0.789 86 A CB 0.219 18.601 19.000 -1.030 0.000 1.025 86 A HN 0.567 nan 8.150 nan 0.000 0.490 87 H N -0.467 118.434 119.070 -0.281 0.000 2.415 87 H HA 0.191 4.529 4.556 -0.362 0.000 0.297 87 H C -0.778 174.038 175.328 -0.854 0.000 1.048 87 H CA 1.815 57.574 56.048 -0.482 0.000 1.365 87 H CB 0.144 29.722 29.762 -0.307 0.000 1.421 87 H HN 0.668 nan 8.280 nan 0.000 0.533 88 Y N -0.911 119.359 120.300 -0.050 0.000 2.592 88 Y HA 0.311 4.643 4.550 -0.363 0.000 0.334 88 Y C -1.296 174.518 175.900 -0.142 0.000 1.136 88 Y CA -1.306 56.752 58.100 -0.071 0.000 1.042 88 Y CB 1.615 40.062 38.460 -0.021 0.000 1.325 88 Y HN -0.143 nan 8.280 nan 0.000 0.457 89 L N 1.307 122.571 121.223 0.068 0.000 2.346 89 L HA 0.945 5.068 4.340 -0.362 0.000 0.274 89 L C -0.896 175.983 176.870 0.014 0.000 1.007 89 L CA -0.135 54.690 54.840 -0.024 0.000 0.818 89 L CB 2.006 44.032 42.059 -0.055 0.000 1.284 89 L HN 0.587 nan 8.230 nan 0.000 0.424 90 S N 2.599 118.292 115.700 -0.012 0.000 2.541 90 S HA 0.413 4.666 4.470 -0.362 0.000 0.271 90 S C 0.184 174.777 174.600 -0.012 0.000 1.133 90 S CA -0.734 57.460 58.200 -0.010 0.000 0.876 90 S CB 1.961 65.152 63.200 -0.015 0.000 1.105 90 S HN 0.630 nan 8.310 nan 0.000 0.470 91 K N 1.235 121.630 120.400 -0.008 0.000 2.366 91 K HA 0.166 4.269 4.320 -0.362 0.000 0.198 91 K C 0.657 177.256 176.600 -0.002 0.000 1.044 91 K CA 0.484 56.769 56.287 -0.004 0.000 0.973 91 K CB 0.186 32.684 32.500 -0.002 0.000 0.767 91 K HN 0.707 nan 8.250 nan 0.000 0.475 92 S N -2.154 113.544 115.700 -0.004 0.000 2.636 92 S HA 0.182 4.435 4.470 -0.362 0.000 0.268 92 S C 0.236 174.835 174.600 -0.001 0.000 1.159 92 S CA -0.955 57.245 58.200 0.000 0.000 0.815 92 S CB 0.389 63.590 63.200 0.002 0.000 1.130 92 S HN -0.066 nan 8.310 nan 0.000 0.471 93 L N 1.438 122.664 121.223 0.005 0.000 1.994 93 L HA 0.028 4.151 4.340 -0.362 0.000 0.208 93 L C 1.970 178.839 176.870 -0.001 0.000 1.071 93 L CA 2.366 57.210 54.840 0.007 0.000 0.745 93 L CB -1.215 40.856 42.059 0.020 0.000 0.892 93 L HN 0.831 nan 8.230 nan 0.000 0.431 94 D N -0.009 120.392 120.400 0.001 0.000 2.160 94 D HA -0.266 4.157 4.640 -0.362 0.000 0.189 94 D C 1.756 178.047 176.300 -0.015 0.000 1.003 94 D CA 2.002 55.999 54.000 -0.005 0.000 0.846 94 D CB -0.377 40.422 40.800 -0.001 0.000 0.949 94 D HN 0.444 nan 8.370 nan 0.000 0.446 95 D N 0.349 120.740 120.400 -0.015 0.000 2.158 95 D HA -0.124 4.299 4.640 -0.362 0.000 0.197 95 D C 2.007 178.285 176.300 -0.037 0.000 0.995 95 D CA 1.312 55.297 54.000 -0.024 0.000 0.846 95 D CB -0.315 40.474 40.800 -0.018 0.000 0.941 95 D HN 0.214 nan 8.370 nan 0.000 0.456 96 A N 0.428 123.229 122.820 -0.031 0.000 1.898 96 A HA -0.078 4.025 4.320 -0.362 0.000 0.216 96 A C 2.402 179.955 177.584 -0.052 0.000 1.181 96 A CA 0.707 52.718 52.037 -0.042 0.000 0.620 96 A CB -0.655 18.334 19.000 -0.019 0.000 0.819 96 A HN 0.201 nan 8.150 nan 0.000 0.442 97 L N -0.740 120.461 121.223 -0.036 0.000 2.046 97 L HA -0.217 3.906 4.340 -0.362 0.000 0.208 97 L C 3.097 179.938 176.870 -0.048 0.000 1.077 97 L CA 1.218 56.035 54.840 -0.038 0.000 0.747 97 L CB -0.669 41.375 42.059 -0.026 0.000 0.896 97 L HN 0.453 nan 8.230 nan 0.000 0.432 98 A N 0.105 122.897 122.820 -0.046 0.000 1.898 98 A HA -0.209 3.894 4.320 -0.362 0.000 0.216 98 A C 2.201 179.740 177.584 -0.074 0.000 1.181 98 A CA 1.488 53.495 52.037 -0.050 0.000 0.620 98 A CB -0.639 18.337 19.000 -0.039 0.000 0.819 98 A HN 0.332 nan 8.150 nan 0.000 0.442 99 L N 0.015 121.179 121.223 -0.098 0.000 2.013 99 L HA -0.166 3.957 4.340 -0.362 0.000 0.212 99 L C 2.224 178.995 176.870 -0.165 0.000 1.073 99 L CA 1.869 56.613 54.840 -0.160 0.000 0.753 99 L CB -0.739 41.189 42.059 -0.220 0.000 0.890 99 L HN 0.400 nan 8.230 nan 0.000 0.432 100 L N -0.412 120.732 121.223 -0.133 0.000 2.079 100 L HA -0.249 3.874 4.340 -0.362 0.000 0.210 100 L C 2.146 178.969 176.870 -0.078 0.000 1.081 100 L CA 1.608 56.385 54.840 -0.104 0.000 0.752 100 L CB -0.782 41.233 42.059 -0.072 0.000 0.896 100 L HN 0.395 nan 8.230 nan 0.000 0.433 101 D N -0.513 119.847 120.400 -0.066 0.000 2.277 101 D HA -0.044 4.379 4.640 -0.362 0.000 0.208 101 D C 1.306 177.576 176.300 -0.050 0.000 0.962 101 D CA 0.587 54.557 54.000 -0.050 0.000 0.865 101 D CB -0.021 40.756 40.800 -0.040 0.000 0.939 101 D HN 0.322 nan 8.370 nan 0.000 0.510 102 S N 1.633 117.294 115.700 -0.065 0.000 2.566 102 S HA 0.016 4.268 4.470 -0.362 0.000 0.280 102 S C -1.364 173.207 174.600 -0.049 0.000 1.343 102 S CA -1.009 57.156 58.200 -0.058 0.000 1.036 102 S CB 1.827 64.985 63.200 -0.071 0.000 0.866 102 S HN -0.169 nan 8.310 nan 0.000 0.526 103 P HA -0.293 nan 4.420 nan 0.000 0.212 103 P C 1.639 178.926 177.300 -0.023 0.000 1.174 103 P CA 2.219 65.305 63.100 -0.024 0.000 0.934 103 P CB -0.318 31.373 31.700 -0.016 0.000 0.791 104 E N -0.103 120.085 120.200 -0.020 0.000 2.219 104 E HA -0.177 3.955 4.350 -0.362 0.000 0.198 104 E C 2.107 178.697 176.600 -0.016 0.000 0.998 104 E CA 1.193 57.588 56.400 -0.009 0.000 0.818 104 E CB -0.784 28.920 29.700 0.008 0.000 0.741 104 E HN 0.284 nan 8.360 nan 0.000 0.477 105 L N -0.002 121.193 121.223 -0.048 0.000 2.221 105 L HA 0.039 4.162 4.340 -0.362 0.000 0.202 105 L C 2.743 179.589 176.870 -0.041 0.000 1.074 105 L CA 0.600 55.404 54.840 -0.061 0.000 0.795 105 L CB -0.196 41.782 42.059 -0.135 0.000 0.960 105 L HN 0.062 nan 8.230 nan 0.000 0.458 106 K N 0.779 121.155 120.400 -0.040 0.000 2.059 106 K HA -0.213 3.890 4.320 -0.362 0.000 0.212 106 K C 1.844 178.433 176.600 -0.019 0.000 1.050 106 K CA 2.198 58.468 56.287 -0.030 0.000 0.927 106 K CB -0.038 32.446 32.500 -0.027 0.000 0.714 106 K HN 0.304 nan 8.250 nan 0.000 0.447 107 S N -0.856 114.835 115.700 -0.015 0.000 2.593 107 S HA 0.098 4.351 4.470 -0.362 0.000 0.217 107 S C 1.486 176.081 174.600 -0.008 0.000 0.966 107 S CA 0.189 58.383 58.200 -0.009 0.000 0.914 107 S CB 0.392 63.587 63.200 -0.007 0.000 0.776 107 S HN 0.240 nan 8.310 nan 0.000 0.523 108 K N 0.825 121.219 120.400 -0.010 0.000 2.335 108 K HA 0.288 4.391 4.320 -0.362 0.000 0.195 108 K C -0.307 176.288 176.600 -0.009 0.000 1.058 108 K CA 0.208 56.490 56.287 -0.009 0.000 0.988 108 K CB 0.596 33.092 32.500 -0.006 0.000 0.880 108 K HN 0.179 nan 8.250 nan 0.000 0.513 109 V N 2.005 121.914 119.914 -0.009 0.000 2.427 109 V HA 0.077 3.980 4.120 -0.362 0.000 0.286 109 V C 0.248 176.343 176.094 0.003 0.000 1.034 109 V CA -0.419 61.879 62.300 -0.003 0.000 0.893 109 V CB 1.470 33.289 31.823 -0.007 0.000 0.982 109 V HN 0.200 nan 8.190 nan 0.000 0.452 110 D N 3.691 124.099 120.400 0.014 0.000 2.634 110 D HA 0.200 4.623 4.640 -0.362 0.000 0.262 110 D C 0.579 176.896 176.300 0.029 0.000 1.354 110 D CA 0.782 54.797 54.000 0.024 0.000 1.028 110 D CB 0.300 41.114 40.800 0.022 0.000 1.061 110 D HN 0.440 nan 8.370 nan 0.000 0.387 111 M N 0.566 120.201 119.600 0.058 0.000 2.478 111 M HA 0.392 4.655 4.480 -0.362 0.000 0.327 111 M C -0.764 175.537 176.300 0.002 0.000 1.187 111 M CA -0.934 54.372 55.300 0.009 0.000 1.022 111 M CB 2.815 35.453 32.600 0.063 0.000 1.629 111 M HN -0.205 nan 8.290 nan 0.000 0.461 112 V N 1.584 121.412 119.914 -0.143 0.000 2.398 112 V HA 0.349 4.252 4.120 -0.362 0.000 0.286 112 V C -1.421 174.534 176.094 -0.232 0.000 1.026 112 V CA -0.402 61.843 62.300 -0.090 0.000 0.868 112 V CB 0.961 32.736 31.823 -0.080 0.000 0.982 112 V HN 0.761 nan 8.190 nan 0.000 0.443 113 W N 4.963 126.275 121.300 0.020 0.000 2.600 113 W HA 0.642 5.065 4.660 -0.395 0.000 0.325 113 W C -0.586 175.990 176.519 0.095 0.000 1.034 113 W CA -0.676 56.701 57.345 0.054 0.000 1.226 113 W CB 1.551 31.012 29.460 0.002 0.000 1.379 113 W HN 0.258 nan 8.180 nan 0.000 0.466 114 I N 4.804 125.578 120.570 0.339 0.000 2.342 114 I HA 0.086 4.039 4.170 -0.362 0.000 0.291 114 I C 0.847 177.194 176.117 0.382 0.000 1.010 114 I CA -0.615 60.856 61.300 0.284 0.000 1.308 114 I CB 0.711 38.889 38.000 0.296 0.000 1.400 114 I HN 0.488 nan 8.210 nan 0.000 0.488 115 V N 3.441 123.497 119.914 0.237 0.000 3.319 115 V HA 0.704 4.606 4.120 -0.362 0.000 0.317 115 V C 0.633 176.709 176.094 -0.030 0.000 1.411 115 V CA 0.412 62.867 62.300 0.258 0.000 1.112 115 V CB -0.271 31.766 31.823 0.357 0.000 1.031 115 V HN 1.088 nan 8.190 nan 0.000 0.448 116 G N -0.199 108.275 108.800 -0.544 0.000 2.660 116 G HA2 0.229 3.972 3.960 -0.362 0.000 0.247 116 G HA3 0.229 3.972 3.960 -0.362 0.000 0.247 116 G C 0.254 174.967 174.900 -0.312 0.000 1.328 116 G CA -0.162 44.360 45.100 -0.964 0.000 0.884 116 G HN 1.339 nan 8.290 nan 0.000 0.531 117 G N -1.929 106.769 108.800 -0.170 0.000 2.546 117 G HA2 0.512 4.255 3.960 -0.362 0.000 0.239 117 G HA3 0.512 4.255 3.960 -0.362 0.000 0.239 117 G C 1.561 176.442 174.900 -0.033 0.000 1.476 117 G CA 1.479 46.533 45.100 -0.077 0.000 1.064 117 G HN 1.475 nan 8.290 nan 0.000 0.561 118 T N 1.130 115.785 114.554 0.168 0.000 2.592 118 T HA -0.273 3.860 4.350 -0.362 0.000 0.267 118 T C 2.718 177.476 174.700 0.097 0.000 1.060 118 T CA 2.700 64.919 62.100 0.199 0.000 1.167 118 T CB -0.725 68.230 68.868 0.146 0.000 0.863 118 T HN 0.634 nan 8.240 nan 0.000 0.431 119 A N 0.616 123.463 122.820 0.045 0.000 1.933 119 A HA -0.044 4.058 4.320 -0.362 0.000 0.218 119 A C 2.616 180.208 177.584 0.014 0.000 1.175 119 A CA 1.577 53.630 52.037 0.025 0.000 0.628 119 A CB -0.898 18.115 19.000 0.022 0.000 0.814 119 A HN 0.399 nan 8.150 nan 0.000 0.444 120 V N -1.498 118.399 119.914 -0.029 0.000 2.358 120 V HA -0.246 3.656 4.120 -0.362 0.000 0.246 120 V C 2.348 178.455 176.094 0.021 0.000 1.047 120 V CA 1.747 64.020 62.300 -0.044 0.000 1.035 120 V CB -1.163 30.582 31.823 -0.129 0.000 0.658 120 V HN 0.609 nan 8.190 nan 0.000 0.452 121 Y N 0.981 121.325 120.300 0.073 0.000 2.145 121 Y HA -0.231 4.101 4.550 -0.364 0.000 0.286 121 Y C 2.524 178.410 175.900 -0.024 0.000 1.145 121 Y CA 1.858 59.993 58.100 0.059 0.000 1.148 121 Y CB -0.724 37.721 38.460 -0.025 0.000 0.981 121 Y HN 0.205 nan 8.280 nan 0.000 0.507 122 K N 0.247 120.699 120.400 0.087 0.000 1.991 122 K HA -0.195 3.908 4.320 -0.362 0.000 0.212 122 K C 2.352 178.986 176.600 0.056 0.000 1.049 122 K CA 1.619 57.908 56.287 0.005 0.000 0.932 122 K CB -0.569 31.920 32.500 -0.018 0.000 0.717 122 K HN 0.169 nan 8.250 nan 0.000 0.441 123 A N 0.770 123.628 122.820 0.063 0.000 1.903 123 A HA -0.211 3.892 4.320 -0.362 0.000 0.219 123 A C 2.396 180.048 177.584 0.113 0.000 1.191 123 A CA 2.432 54.510 52.037 0.069 0.000 0.638 123 A CB -1.236 17.794 19.000 0.049 0.000 0.823 123 A HN 0.558 nan 8.150 nan 0.000 0.451 124 A N -0.745 122.173 122.820 0.164 0.000 1.898 124 A HA -0.075 4.028 4.320 -0.362 0.000 0.216 124 A C 2.243 180.054 177.584 0.378 0.000 1.181 124 A CA 1.695 53.882 52.037 0.249 0.000 0.620 124 A CB -0.548 18.625 19.000 0.289 0.000 0.819 124 A HN 0.548 nan 8.150 nan 0.000 0.442 125 M N -0.616 119.170 119.600 0.310 0.000 2.149 125 M HA -0.195 4.067 4.480 -0.362 0.000 0.261 125 M C 1.768 178.235 176.300 0.278 0.000 1.064 125 M CA 1.725 57.191 55.300 0.276 0.000 1.102 125 M CB -0.608 32.008 32.600 0.027 0.000 1.369 125 M HN 0.485 nan 8.290 nan 0.000 0.408 126 E N 0.005 120.310 120.200 0.176 0.000 2.347 126 E HA -0.027 4.106 4.350 -0.362 0.000 0.196 126 E C 0.208 176.878 176.600 0.117 0.000 1.008 126 E CA 0.340 56.815 56.400 0.126 0.000 0.852 126 E CB 0.147 29.893 29.700 0.076 0.000 0.783 126 E HN 0.204 nan 8.360 nan 0.000 0.505 127 K N 2.072 122.554 120.400 0.137 0.000 2.401 127 K HA 0.045 4.148 4.320 -0.362 0.000 0.278 127 K C -2.137 174.517 176.600 0.091 0.000 1.018 127 K CA -1.857 54.488 56.287 0.097 0.000 0.981 127 K CB 0.107 32.661 32.500 0.090 0.000 0.933 127 K HN -0.022 nan 8.250 nan 0.000 0.477 128 P HA 0.211 nan 4.420 nan 0.000 0.225 128 P C -0.619 176.694 177.300 0.022 0.000 1.830 128 P CA -0.297 62.820 63.100 0.029 0.000 1.051 128 P CB -0.256 31.455 31.700 0.018 0.000 1.929 129 I N -0.327 120.264 120.570 0.036 0.000 2.802 129 I HA 0.493 4.446 4.170 -0.362 0.000 0.298 129 I C -0.906 175.231 176.117 0.034 0.000 1.176 129 I CA -1.097 60.216 61.300 0.021 0.000 1.025 129 I CB 2.014 40.017 38.000 0.005 0.000 1.243 129 I HN -0.258 nan 8.210 nan 0.000 0.424 130 N N 4.327 123.034 118.700 0.013 0.000 2.356 130 N HA 0.173 4.696 4.740 -0.362 0.000 0.252 130 N C -1.262 174.296 175.510 0.081 0.000 1.241 130 N CA 0.653 53.716 53.050 0.022 0.000 0.861 130 N CB -0.111 38.380 38.487 0.007 0.000 1.075 130 N HN 0.744 nan 8.380 nan 0.000 0.461 131 H N 0.560 119.627 119.070 -0.004 0.000 3.029 131 H HA 0.385 4.721 4.556 -0.367 0.000 0.358 131 H C -0.939 174.475 175.328 0.143 0.000 1.129 131 H CA -0.819 55.288 56.048 0.098 0.000 1.230 131 H CB 1.220 31.107 29.762 0.208 0.000 1.827 131 H HN 0.378 nan 8.280 nan 0.000 0.530 132 R N 3.505 124.283 120.500 0.464 0.000 2.437 132 R HA 0.305 4.428 4.340 -0.362 0.000 0.310 132 R C -1.520 175.021 176.300 0.401 0.000 0.955 132 R CA -1.151 55.114 56.100 0.275 0.000 0.851 132 R CB 1.988 32.347 30.300 0.099 0.000 1.161 132 R HN 0.274 nan 8.270 nan 0.000 0.446 133 L N 4.224 125.572 121.223 0.208 0.000 2.298 133 L HA 0.479 4.602 4.340 -0.362 0.000 0.284 133 L C -1.524 175.395 176.870 0.080 0.000 1.013 133 L CA -0.269 54.700 54.840 0.214 0.000 0.824 133 L CB 0.794 42.861 42.059 0.012 0.000 1.221 133 L HN 0.420 nan 8.230 nan 0.000 0.418 134 F N 5.387 125.479 119.950 0.237 0.000 2.361 134 F HA 0.538 4.815 4.527 -0.417 0.000 0.364 134 F C -0.049 175.885 175.800 0.224 0.000 1.117 134 F CA -0.658 57.498 58.000 0.260 0.000 1.071 134 F CB 1.446 40.649 39.000 0.339 0.000 1.188 134 F HN 0.107 nan 8.300 nan 0.000 0.464 135 V N 2.424 122.528 119.914 0.317 0.000 2.459 135 V HA 0.440 4.342 4.120 -0.362 0.000 0.295 135 V C -0.074 176.159 176.094 0.232 0.000 1.029 135 V CA -0.756 61.643 62.300 0.164 0.000 0.874 135 V CB 1.888 33.739 31.823 0.046 0.000 0.985 135 V HN 0.678 nan 8.190 nan 0.000 0.438 136 T N 5.528 120.179 114.554 0.161 0.000 2.743 136 T HA 0.394 4.527 4.350 -0.362 0.000 0.292 136 T C 0.056 174.714 174.700 -0.070 0.000 0.972 136 T CA -0.579 61.553 62.100 0.053 0.000 0.967 136 T CB 0.339 69.187 68.868 -0.033 0.000 0.926 136 T HN 0.438 nan 8.240 nan 0.000 0.459 137 R N 3.681 124.143 120.500 -0.063 0.000 2.204 137 R HA 0.356 4.479 4.340 -0.362 0.000 0.341 137 R C -0.332 175.924 176.300 -0.074 0.000 1.035 137 R CA -0.353 55.715 56.100 -0.054 0.000 0.887 137 R CB 0.733 31.027 30.300 -0.010 0.000 1.114 137 R HN 0.632 nan 8.270 nan 0.000 0.473 138 I N 5.062 125.564 120.570 -0.113 0.000 2.301 138 I HA 0.070 4.023 4.170 -0.362 0.000 0.292 138 I C 1.055 177.169 176.117 -0.005 0.000 1.046 138 I CA -0.346 60.912 61.300 -0.069 0.000 1.282 138 I CB 0.813 38.628 38.000 -0.309 0.000 1.409 138 I HN 0.389 nan 8.210 nan 0.000 0.484 139 L N 7.726 128.897 121.223 -0.086 0.000 2.858 139 L HA 0.117 4.240 4.340 -0.362 0.000 0.243 139 L C 0.064 176.451 176.870 -0.804 0.000 1.416 139 L CA 0.346 54.958 54.840 -0.380 0.000 1.182 139 L CB -1.603 40.213 42.059 -0.404 0.000 1.564 139 L HN 0.623 nan 8.230 nan 0.000 0.436 140 H N -1.673 117.376 119.070 -0.036 0.000 3.014 140 H HA 0.232 4.570 4.556 -0.363 0.000 0.337 140 H C -0.952 174.288 175.328 -0.147 0.000 1.320 140 H CA -0.718 55.242 56.048 -0.147 0.000 1.128 140 H CB 1.638 31.254 29.762 -0.243 0.000 1.862 140 H HN -0.014 nan 8.280 nan 0.000 0.536 141 E N 1.377 121.496 120.200 -0.134 0.000 2.145 141 E HA 0.525 4.658 4.350 -0.362 0.000 0.270 141 E C -1.086 175.445 176.600 -0.116 0.000 0.906 141 E CA -0.731 55.653 56.400 -0.027 0.000 0.761 141 E CB 1.490 31.192 29.700 0.003 0.000 1.116 141 E HN 0.321 nan 8.360 nan 0.000 0.408 142 F N 0.817 120.868 119.950 0.169 0.000 2.532 142 F HA 0.335 4.645 4.527 -0.363 0.000 0.321 142 F C 0.940 176.802 175.800 0.104 0.000 1.089 142 F CA -1.457 56.632 58.000 0.149 0.000 0.926 142 F CB 1.681 40.812 39.000 0.218 0.000 1.168 142 F HN 0.524 nan 8.300 nan 0.000 0.459 143 E N 1.162 121.515 120.200 0.257 0.000 2.415 143 E HA 0.394 4.527 4.350 -0.362 0.000 0.263 143 E C -1.059 175.592 176.600 0.086 0.000 0.995 143 E CA -0.126 56.366 56.400 0.153 0.000 0.915 143 E CB 0.666 30.432 29.700 0.110 0.000 0.951 143 E HN 0.485 nan 8.360 nan 0.000 0.449 144 S N 2.188 117.907 115.700 0.033 0.000 2.569 144 S HA 0.238 4.491 4.470 -0.362 0.000 0.280 144 S C -0.537 173.972 174.600 -0.151 0.000 1.111 144 S CA -0.659 57.443 58.200 -0.164 0.000 0.887 144 S CB 1.563 64.540 63.200 -0.371 0.000 1.095 144 S HN 0.791 nan 8.310 nan 0.000 0.476 145 D N -0.654 119.611 120.400 -0.225 0.000 2.514 145 D HA 0.136 4.559 4.640 -0.362 0.000 0.225 145 D C -0.046 176.217 176.300 -0.061 0.000 1.159 145 D CA 0.201 54.185 54.000 -0.025 0.000 0.823 145 D CB 0.162 40.966 40.800 0.007 0.000 1.097 145 D HN 0.414 nan 8.370 nan 0.000 0.519 146 T N 0.002 114.344 114.554 -0.352 0.000 2.887 146 T HA 0.642 4.775 4.350 -0.362 0.000 0.288 146 T C -0.977 173.396 174.700 -0.545 0.000 1.021 146 T CA -0.455 61.536 62.100 -0.182 0.000 1.000 146 T CB 1.542 70.352 68.868 -0.098 0.000 1.034 146 T HN -0.080 nan 8.240 nan 0.000 0.467 147 F N 0.591 120.604 119.950 0.105 0.000 2.613 147 F HA 0.597 4.906 4.527 -0.363 0.000 0.314 147 F C -0.584 175.320 175.800 0.173 0.000 1.075 147 F CA -1.400 56.681 58.000 0.136 0.000 0.945 147 F CB 1.407 40.459 39.000 0.087 0.000 1.310 147 F HN 0.510 nan 8.300 nan 0.000 0.467 148 F N 5.465 125.549 119.950 0.222 0.000 2.438 148 F HA 0.461 4.772 4.527 -0.361 0.000 0.356 148 F C -1.932 173.907 175.800 0.066 0.000 1.099 148 F CA -2.596 55.454 58.000 0.084 0.000 1.185 148 F CB 0.388 39.370 39.000 -0.031 0.000 1.115 148 F HN 0.149 nan 8.300 nan 0.000 0.526 149 P HA -0.027 nan 4.420 nan 0.000 0.269 149 P C -0.952 176.103 177.300 -0.407 0.000 1.217 149 P CA -0.070 62.782 63.100 -0.414 0.000 0.783 149 P CB 0.471 31.911 31.700 -0.433 0.000 0.898 150 E N 0.951 121.010 120.200 -0.236 0.000 2.351 150 E HA 0.100 4.233 4.350 -0.362 0.000 0.266 150 E C 0.251 176.694 176.600 -0.262 0.000 1.031 150 E CA -0.168 56.109 56.400 -0.205 0.000 0.911 150 E CB 0.330 29.928 29.700 -0.171 0.000 0.986 150 E HN 0.427 nan 8.360 nan 0.000 0.446 151 I N 2.045 122.436 120.570 -0.299 0.000 2.396 151 I HA 0.143 4.096 4.170 -0.362 0.000 0.292 151 I C 0.014 175.946 176.117 -0.309 0.000 0.999 151 I CA -0.606 60.501 61.300 -0.322 0.000 1.310 151 I CB 1.144 38.916 38.000 -0.380 0.000 1.404 151 I HN 0.309 nan 8.210 nan 0.000 0.496 152 D N 6.651 127.012 120.400 -0.064 0.000 2.348 152 D HA -0.015 4.408 4.640 -0.362 0.000 0.259 152 D C 0.552 176.978 176.300 0.210 0.000 1.296 152 D CA 0.080 54.098 54.000 0.031 0.000 0.931 152 D CB 0.357 41.219 40.800 0.104 0.000 1.067 152 D HN 0.507 nan 8.370 nan 0.000 0.503 153 Y N 2.891 123.256 120.300 0.107 0.000 2.483 153 Y HA -0.110 4.223 4.550 -0.362 0.000 0.291 153 Y C 2.069 178.040 175.900 0.119 0.000 1.143 153 Y CA 0.635 58.813 58.100 0.130 0.000 1.289 153 Y CB -0.253 38.273 38.460 0.110 0.000 0.983 153 Y HN 0.417 nan 8.280 nan 0.000 0.556 154 K N -0.574 119.962 120.400 0.228 0.000 2.228 154 K HA -0.077 4.026 4.320 -0.362 0.000 0.202 154 K C 1.023 177.687 176.600 0.107 0.000 1.051 154 K CA 1.223 57.594 56.287 0.140 0.000 0.960 154 K CB 0.128 32.681 32.500 0.089 0.000 0.743 154 K HN 0.196 nan 8.250 nan 0.000 0.458 155 D N -0.059 120.412 120.400 0.118 0.000 2.369 155 D HA 0.030 4.453 4.640 -0.362 0.000 0.231 155 D C -0.081 176.160 176.300 -0.098 0.000 0.967 155 D CA 0.556 54.545 54.000 -0.018 0.000 0.905 155 D CB 0.124 40.890 40.800 -0.056 0.000 1.044 155 D HN -0.047 nan 8.370 nan 0.000 0.487 156 F N 2.770 122.793 119.950 0.122 0.000 2.464 156 F HA 0.165 4.471 4.527 -0.368 0.000 0.353 156 F C 0.721 176.673 175.800 0.254 0.000 1.191 156 F CA -0.304 57.797 58.000 0.168 0.000 1.147 156 F CB 0.359 39.436 39.000 0.129 0.000 1.294 156 F HN -0.485 nan 8.300 nan 0.000 0.583 157 K N 4.310 124.857 120.400 0.245 0.000 2.172 157 K HA 0.345 4.447 4.320 -0.362 0.000 0.276 157 K C -0.554 176.094 176.600 0.079 0.000 1.013 157 K CA -0.971 55.405 56.287 0.149 0.000 0.913 157 K CB 2.035 34.566 32.500 0.051 0.000 1.055 157 K HN 0.489 nan 8.250 nan 0.000 0.461 158 L N 3.679 124.851 121.223 -0.084 0.000 2.360 158 L HA 0.205 4.328 4.340 -0.362 0.000 0.276 158 L C -0.551 176.157 176.870 -0.270 0.000 1.121 158 L CA -0.103 54.448 54.840 -0.483 0.000 0.845 158 L CB 0.246 41.855 42.059 -0.750 0.000 1.143 158 L HN 0.463 nan 8.230 nan 0.000 0.452 159 L N 4.490 125.560 121.223 -0.255 0.000 2.371 159 L HA 0.281 4.404 4.340 -0.362 0.000 0.272 159 L C 1.542 178.340 176.870 -0.121 0.000 1.124 159 L CA 0.017 54.782 54.840 -0.125 0.000 0.816 159 L CB 1.018 43.040 42.059 -0.062 0.000 1.129 159 L HN 0.860 nan 8.230 nan 0.000 0.448 160 T N -2.098 112.418 114.554 -0.063 0.000 3.014 160 T HA 0.007 4.139 4.350 -0.362 0.000 0.263 160 T C 0.413 175.111 174.700 -0.004 0.000 1.078 160 T CA 0.278 62.352 62.100 -0.045 0.000 1.135 160 T CB 0.169 69.017 68.868 -0.033 0.000 0.895 160 T HN 0.717 nan 8.240 nan 0.000 0.480 161 E N -0.997 119.221 120.200 0.030 0.000 2.352 161 E HA 0.460 4.593 4.350 -0.362 0.000 0.280 161 E C -2.267 174.429 176.600 0.159 0.000 0.930 161 E CA -1.015 55.431 56.400 0.076 0.000 0.765 161 E CB 2.116 31.844 29.700 0.048 0.000 1.219 161 E HN 0.273 nan 8.360 nan 0.000 0.434 162 Y N 2.419 122.734 120.300 0.025 0.000 2.519 162 Y HA 0.417 4.983 4.550 0.026 0.000 0.336 162 Y C -2.675 173.273 175.900 0.078 0.000 1.089 162 Y CA -1.811 56.319 58.100 0.049 0.000 1.025 162 Y CB 2.347 40.842 38.460 0.058 0.000 1.318 162 Y HN 0.421 nan 8.280 nan 0.000 0.452 163 P HA 0.309 nan 4.420 nan 0.000 0.270 163 P C 0.161 177.487 177.300 0.043 0.000 1.242 163 P CA 1.422 64.442 63.100 -0.132 0.000 0.768 163 P CB 0.672 32.211 31.700 -0.268 0.000 0.820 164 G N 1.804 110.661 108.800 0.096 0.000 2.141 164 G HA2 -0.170 3.573 3.960 -0.362 0.000 0.231 164 G HA3 -0.170 3.573 3.960 -0.362 0.000 0.231 164 G C -0.104 174.912 174.900 0.194 0.000 0.984 164 G CA -0.352 44.824 45.100 0.127 0.000 0.660 164 G HN 0.508 nan 8.290 nan 0.000 0.525 165 V N 1.670 121.724 119.914 0.234 0.000 2.350 165 V HA 0.456 4.359 4.120 -0.362 0.000 0.285 165 V C -1.612 174.588 176.094 0.177 0.000 1.014 165 V CA -1.667 60.770 62.300 0.227 0.000 0.831 165 V CB 1.616 33.649 31.823 0.349 0.000 1.000 165 V HN 0.139 nan 8.190 nan 0.000 0.433 166 P HA 0.105 nan 4.420 nan 0.000 0.265 166 P C 0.553 177.964 177.300 0.184 0.000 1.187 166 P CA 0.221 63.428 63.100 0.179 0.000 0.766 166 P CB 0.934 32.791 31.700 0.260 0.000 0.820 167 A N 3.063 125.950 122.820 0.112 0.000 1.984 167 A HA 0.011 4.114 4.320 -0.362 0.000 0.214 167 A C 0.605 178.215 177.584 0.044 0.000 1.173 167 A CA 0.538 52.623 52.037 0.079 0.000 0.673 167 A CB -0.377 18.654 19.000 0.051 0.000 0.830 167 A HN 0.572 nan 8.150 nan 0.000 0.453 168 D N 0.107 120.524 120.400 0.028 0.000 2.344 168 D HA 0.245 4.667 4.640 -0.362 0.000 0.244 168 D C 0.111 176.376 176.300 -0.058 0.000 1.134 168 D CA -0.313 53.678 54.000 -0.015 0.000 0.930 168 D CB 0.864 41.652 40.800 -0.021 0.000 1.175 168 D HN 0.160 nan 8.370 nan 0.000 0.437 169 I N 1.056 121.569 120.570 -0.095 0.000 2.815 169 I HA -0.126 3.827 4.170 -0.362 0.000 0.291 169 I C 0.817 176.790 176.117 -0.240 0.000 1.209 169 I CA 0.528 61.727 61.300 -0.168 0.000 1.431 169 I CB 0.267 38.188 38.000 -0.131 0.000 1.351 169 I HN 0.115 nan 8.210 nan 0.000 0.585 170 Q N 5.574 125.111 119.800 -0.439 0.000 2.297 170 Q HA 0.544 4.667 4.340 -0.362 0.000 0.268 170 Q C -0.837 174.769 176.000 -0.657 0.000 1.045 170 Q CA -0.627 54.816 55.803 -0.601 0.000 0.861 170 Q CB 2.923 31.059 28.738 -1.004 0.000 1.344 170 Q HN 0.556 nan 8.270 nan 0.000 0.452 171 E N 0.796 120.720 120.200 -0.461 0.000 2.331 171 E HA 0.421 4.553 4.350 -0.362 0.000 0.275 171 E C -1.666 174.837 176.600 -0.161 0.000 0.895 171 E CA -0.281 55.956 56.400 -0.273 0.000 0.753 171 E CB 2.066 31.686 29.700 -0.134 0.000 1.216 171 E HN 0.629 nan 8.360 nan 0.000 0.434 172 E N 4.154 124.323 120.200 -0.052 0.000 2.400 172 E HA 0.114 4.247 4.350 -0.362 0.000 0.285 172 E C -1.172 175.455 176.600 0.045 0.000 1.005 172 E CA -0.490 55.932 56.400 0.037 0.000 0.816 172 E CB 0.990 30.763 29.700 0.121 0.000 1.220 172 E HN 0.583 nan 8.360 nan 0.000 0.426 173 D N 2.777 123.198 120.400 0.035 0.000 2.737 173 D HA -0.235 4.187 4.640 -0.362 0.000 0.233 173 D C 0.794 177.092 176.300 -0.003 0.000 1.155 173 D CA 1.770 55.787 54.000 0.028 0.000 0.667 173 D CB -1.227 39.604 40.800 0.051 0.000 1.060 173 D HN 1.143 nan 8.370 nan 0.000 0.427 174 G N -0.775 108.012 108.800 -0.023 0.000 2.175 174 G HA2 -0.316 3.427 3.960 -0.362 0.000 0.265 174 G HA3 -0.316 3.427 3.960 -0.362 0.000 0.265 174 G C 0.319 175.138 174.900 -0.135 0.000 0.979 174 G CA 0.480 45.546 45.100 -0.057 0.000 0.663 174 G HN 0.496 nan 8.290 nan 0.000 0.533 175 I N 0.563 121.053 120.570 -0.134 0.000 2.412 175 I HA 0.409 4.362 4.170 -0.362 0.000 0.296 175 I C 0.464 176.618 176.117 0.061 0.000 0.987 175 I CA -0.704 60.451 61.300 -0.241 0.000 1.180 175 I CB 1.483 39.446 38.000 -0.062 0.000 1.340 175 I HN 0.243 nan 8.210 nan 0.000 0.455 176 Q N 5.816 125.885 119.800 0.450 0.000 2.266 176 Q HA 0.672 4.795 4.340 -0.362 0.000 0.261 176 Q C -1.493 174.594 176.000 0.144 0.000 0.985 176 Q CA -0.706 55.183 55.803 0.143 0.000 0.873 176 Q CB 2.695 31.461 28.738 0.047 0.000 1.306 176 Q HN 0.567 nan 8.270 nan 0.000 0.447 177 Y N -1.806 118.413 120.300 -0.135 0.000 2.656 177 Y HA 0.640 4.970 4.550 -0.367 0.000 0.334 177 Y C -1.750 173.936 175.900 -0.357 0.000 1.179 177 Y CA -1.486 56.460 58.100 -0.257 0.000 1.050 177 Y CB 1.235 39.500 38.460 -0.326 0.000 1.308 177 Y HN 0.602 nan 8.280 nan 0.000 0.456 178 K N 0.817 121.125 120.400 -0.152 0.000 2.469 178 K HA 0.722 4.825 4.320 -0.362 0.000 0.254 178 K C -2.068 174.391 176.600 -0.234 0.000 0.939 178 K CA -0.714 55.428 56.287 -0.243 0.000 0.812 178 K CB 2.227 34.657 32.500 -0.118 0.000 1.301 178 K HN 0.437 nan 8.250 nan 0.000 0.433 179 F N 1.249 121.211 119.950 0.020 0.000 2.394 179 F HA 0.392 4.715 4.527 -0.341 0.000 0.340 179 F C 0.139 175.951 175.800 0.020 0.000 1.105 179 F CA -0.250 57.754 58.000 0.007 0.000 1.124 179 F CB 1.410 40.367 39.000 -0.072 0.000 1.145 179 F HN 0.514 nan 8.300 nan 0.000 0.505 180 E N 1.242 121.582 120.200 0.233 0.000 2.340 180 E HA 0.605 4.738 4.350 -0.362 0.000 0.273 180 E C -1.631 174.958 176.600 -0.019 0.000 0.891 180 E CA -0.947 55.475 56.400 0.037 0.000 0.757 180 E CB 3.095 32.804 29.700 0.015 0.000 1.231 180 E HN 0.252 nan 8.360 nan 0.000 0.439 181 V N 2.670 122.439 119.914 -0.242 0.000 2.448 181 V HA 0.388 4.291 4.120 -0.362 0.000 0.295 181 V C -1.283 174.594 176.094 -0.362 0.000 1.025 181 V CA -0.829 61.219 62.300 -0.420 0.000 0.859 181 V CB 0.407 31.781 31.823 -0.747 0.000 0.988 181 V HN 0.538 nan 8.190 nan 0.000 0.431 182 Y N 2.619 122.808 120.300 -0.186 0.000 2.409 182 Y HA 0.721 5.054 4.550 -0.361 0.000 0.339 182 Y C 0.132 176.076 175.900 0.074 0.000 1.033 182 Y CA -0.950 57.161 58.100 0.019 0.000 1.094 182 Y CB 1.792 40.346 38.460 0.157 0.000 1.210 182 Y HN 0.632 nan 8.280 nan 0.000 0.456 183 Q N 2.703 122.648 119.800 0.241 0.000 2.304 183 Q HA 0.419 4.542 4.340 -0.362 0.000 0.270 183 Q C -1.583 174.380 176.000 -0.063 0.000 1.035 183 Q CA -1.005 54.851 55.803 0.088 0.000 0.781 183 Q CB 1.700 30.448 28.738 0.017 0.000 1.261 183 Q HN 0.692 nan 8.270 nan 0.000 0.444 184 K N 2.025 122.281 120.400 -0.240 0.000 2.274 184 K HA 0.544 4.647 4.320 -0.362 0.000 0.262 184 K C -1.394 175.096 176.600 -0.183 0.000 0.961 184 K CA -0.396 55.618 56.287 -0.455 0.000 0.833 184 K CB 1.635 33.540 32.500 -0.990 0.000 1.102 184 K HN 0.519 nan 8.250 nan 0.000 0.436 185 S N 2.915 118.532 115.700 -0.139 0.000 2.552 185 S HA 0.436 4.688 4.470 -0.362 0.000 0.314 185 S C -0.756 173.807 174.600 -0.062 0.000 1.099 185 S CA -0.745 57.415 58.200 -0.067 0.000 1.070 185 S CB 1.276 64.453 63.200 -0.039 0.000 0.998 185 S HN 0.415 nan 8.310 nan 0.000 0.474 186 V N 0.000 119.888 119.914 -0.044 0.000 2.409 186 V HA 0.000 3.903 4.120 -0.362 0.000 0.244 186 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 186 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556