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 1i6j_1_A DATA FIRST_RESID 23 DATA SEQUENCE MTWLSDFPQA WAETGGMGLA VRQAPLIIPL KATSTPVSIK QYPMSQEARL DATA SEQUENCE GIKPHIQRLL DQGILVPCQS PWNTPLLPVK KPGTNDYRPV QDLREVNKRV DATA SEQUENCE EDIHPTVPNP YNLLSGLPPS HQWYTVLDLK DAFFCLRLHP TSQPLFAFEW DATA SEQUENCE RDPEMGISGQ LTWTRLPQGF KNSPTLFDEA LHRDLADFRI QHPDLILLQY DATA SEQUENCE VDDLLLAATS ELDCQQGTRA LLQTLGNLGY RASAKKAQIC QKQVKYLGYL DATA SEQUENCE LKEGQR 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.376 176.300 0.126 0.000 1.140 23 M CA 0.000 55.356 55.300 0.094 0.000 0.988 23 M CB 0.000 32.603 32.600 0.005 0.000 1.302 24 T N -1.524 113.117 114.554 0.145 0.000 3.007 24 T HA -0.114 4.006 4.350 -0.383 0.000 0.270 24 T C 1.166 175.911 174.700 0.076 0.000 1.107 24 T CA 1.944 64.069 62.100 0.042 0.000 1.118 24 T CB -0.042 68.791 68.868 -0.059 0.000 0.889 24 T HN 0.560 nan 8.240 nan 0.000 0.506 25 W N 0.745 122.133 121.300 0.147 0.000 2.381 25 W HA 0.192 4.625 4.660 -0.378 0.000 0.301 25 W C 2.176 178.971 176.519 0.459 0.000 1.205 25 W CA 0.042 57.610 57.345 0.371 0.000 1.285 25 W CB -0.763 28.938 29.460 0.402 0.000 1.133 25 W HN 0.196 nan 8.180 nan 0.000 0.521 26 L N 0.755 122.159 121.223 0.302 0.000 2.127 26 L HA -0.279 3.831 4.340 -0.383 0.000 0.211 26 L C 2.539 179.565 176.870 0.261 0.000 1.089 26 L CA 2.112 56.982 54.840 0.051 0.000 0.757 26 L CB -0.543 41.415 42.059 -0.169 0.000 0.899 26 L HN 0.071 nan 8.230 nan 0.000 0.434 27 S N -2.269 113.535 115.700 0.173 0.000 2.388 27 S HA -0.130 4.110 4.470 -0.383 0.000 0.223 27 S C 1.627 176.252 174.600 0.042 0.000 1.034 27 S CA 0.683 58.940 58.200 0.095 0.000 0.963 27 S CB -0.380 62.837 63.200 0.027 0.000 0.827 27 S HN 0.419 nan 8.310 nan 0.000 0.481 28 D N 0.508 120.892 120.400 -0.027 0.000 2.310 28 D HA 0.058 4.467 4.640 -0.383 0.000 0.212 28 D C -0.601 175.308 176.300 -0.653 0.000 0.965 28 D CA 0.872 54.644 54.000 -0.379 0.000 0.879 28 D CB -0.002 40.449 40.800 -0.581 0.000 0.921 28 D HN 0.441 nan 8.370 nan 0.000 0.510 29 F N -0.759 119.345 119.950 0.257 0.000 2.564 29 F HA 0.273 4.571 4.527 -0.382 0.000 0.329 29 F C -1.869 174.056 175.800 0.209 0.000 1.458 29 F CA -1.903 56.202 58.000 0.174 0.000 1.117 29 F CB 1.621 40.679 39.000 0.096 0.000 1.383 29 F HN -0.215 nan 8.300 nan 0.000 0.571 30 P HA -0.273 nan 4.420 nan 0.000 0.215 30 P C 1.790 179.216 177.300 0.211 0.000 1.163 30 P CA 1.627 64.876 63.100 0.249 0.000 0.894 30 P CB 0.191 31.972 31.700 0.136 0.000 0.791 31 Q N -0.619 119.264 119.800 0.138 0.000 2.291 31 Q HA -0.111 3.999 4.340 -0.383 0.000 0.205 31 Q C 1.803 177.826 176.000 0.039 0.000 0.970 31 Q CA 1.483 57.339 55.803 0.088 0.000 0.876 31 Q CB -0.511 28.269 28.738 0.070 0.000 0.935 31 Q HN 0.121 nan 8.270 nan 0.000 0.455 32 A N -0.080 122.715 122.820 -0.041 0.000 2.021 32 A HA 0.013 4.103 4.320 -0.383 0.000 0.216 32 A C -0.082 177.311 177.584 -0.319 0.000 1.163 32 A CA -0.014 51.863 52.037 -0.266 0.000 0.676 32 A CB -0.272 18.417 19.000 -0.519 0.000 0.818 32 A HN 0.454 nan 8.150 nan 0.000 0.453 33 W N -1.243 120.127 121.300 0.116 0.000 2.315 33 W HA 0.542 4.970 4.660 -0.386 0.000 0.316 33 W C 1.308 177.870 176.519 0.071 0.000 1.211 33 W CA -0.385 57.013 57.345 0.088 0.000 1.201 33 W CB 1.147 30.667 29.460 0.101 0.000 1.184 33 W HN 0.191 nan 8.180 nan 0.000 0.544 34 A N 1.924 124.927 122.820 0.305 0.000 1.940 34 A HA -0.246 3.844 4.320 -0.383 0.000 0.219 34 A C 1.748 179.436 177.584 0.173 0.000 1.176 34 A CA 1.839 53.988 52.037 0.188 0.000 0.631 34 A CB -0.375 18.713 19.000 0.147 0.000 0.814 34 A HN 0.747 nan 8.150 nan 0.000 0.446 35 E N -0.666 119.653 120.200 0.198 0.000 2.160 35 E HA -0.119 4.001 4.350 -0.383 0.000 0.195 35 E C 1.882 178.562 176.600 0.133 0.000 0.991 35 E CA 1.895 58.376 56.400 0.134 0.000 0.810 35 E CB -0.189 29.565 29.700 0.090 0.000 0.742 35 E HN 0.831 nan 8.360 nan 0.000 0.466 36 T N -5.412 109.255 114.554 0.189 0.000 3.058 36 T HA 0.252 4.372 4.350 -0.383 0.000 0.278 36 T C 1.567 176.354 174.700 0.144 0.000 0.974 36 T CA 0.115 62.309 62.100 0.157 0.000 0.893 36 T CB 0.708 69.683 68.868 0.179 0.000 1.138 36 T HN 0.120 nan 8.240 nan 0.000 0.529 37 G N 0.796 109.687 108.800 0.151 0.000 2.986 37 G HA2 0.523 4.253 3.960 -0.383 0.000 0.213 37 G HA3 0.523 4.253 3.960 -0.383 0.000 0.213 37 G C 0.944 175.893 174.900 0.081 0.000 1.156 37 G CA 0.068 45.234 45.100 0.110 0.000 0.763 37 G HN 1.057 nan 8.290 nan 0.000 0.547 38 G N -0.265 108.585 108.800 0.083 0.000 2.829 38 G HA2 0.009 3.739 3.960 -0.383 0.000 0.628 38 G HA3 0.009 3.739 3.960 -0.383 0.000 0.628 38 G C -0.056 174.884 174.900 0.067 0.000 1.412 38 G CA -0.165 44.974 45.100 0.066 0.000 0.864 38 G HN 0.762 nan 8.290 nan 0.000 0.544 39 M N 1.569 121.206 119.600 0.062 0.000 2.260 39 M HA 0.507 4.757 4.480 -0.383 0.000 0.348 39 M C 1.262 177.597 176.300 0.059 0.000 1.342 39 M CA 0.880 56.224 55.300 0.072 0.000 1.040 39 M CB 0.022 32.662 32.600 0.067 0.000 1.810 39 M HN 1.619 nan 8.290 nan 0.000 0.453 40 G N 4.686 113.526 108.800 0.068 0.000 2.653 40 G HA2 0.524 4.254 3.960 -0.383 0.000 0.265 40 G HA3 0.524 4.254 3.960 -0.383 0.000 0.265 40 G C -1.388 173.516 174.900 0.006 0.000 1.237 40 G CA -0.710 44.407 45.100 0.028 0.000 0.946 40 G HN 0.956 nan 8.290 nan 0.000 0.522 41 L N -0.819 120.362 121.223 -0.070 0.000 2.905 41 L HA 0.508 4.617 4.340 -0.383 0.000 0.260 41 L C -0.119 176.637 176.870 -0.190 0.000 0.933 41 L CA -0.882 53.912 54.840 -0.075 0.000 1.034 41 L CB 1.250 43.287 42.059 -0.035 0.000 1.550 41 L HN 0.733 nan 8.230 nan 0.000 0.480 42 A N 4.182 126.855 122.820 -0.244 0.000 2.797 42 A HA 0.366 4.456 4.320 -0.383 0.000 0.296 42 A C 1.239 178.736 177.584 -0.145 0.000 1.580 42 A CA 0.224 52.050 52.037 -0.350 0.000 1.277 42 A CB -0.126 18.694 19.000 -0.299 0.000 1.101 42 A HN 1.038 nan 8.150 nan 0.000 0.562 43 V N 0.933 120.775 119.914 -0.120 0.000 2.568 43 V HA -0.200 3.690 4.120 -0.383 0.000 0.253 43 V C 1.871 177.951 176.094 -0.023 0.000 1.072 43 V CA 1.715 63.984 62.300 -0.052 0.000 1.084 43 V CB -0.766 31.034 31.823 -0.038 0.000 0.676 43 V HN 0.755 nan 8.190 nan 0.000 0.469 44 R N -0.055 120.434 120.500 -0.018 0.000 2.275 44 R HA 0.198 4.307 4.340 -0.383 0.000 0.199 44 R C 0.499 176.811 176.300 0.020 0.000 0.989 44 R CA 0.173 56.280 56.100 0.011 0.000 1.016 44 R CB -0.220 30.099 30.300 0.031 0.000 0.918 44 R HN 0.574 nan 8.270 nan 0.000 0.473 45 Q N 0.662 120.470 119.800 0.013 0.000 2.274 45 Q HA 0.376 4.486 4.340 -0.383 0.000 0.256 45 Q C -0.433 175.587 176.000 0.034 0.000 0.927 45 Q CA -0.342 55.478 55.803 0.028 0.000 0.939 45 Q CB 1.777 30.536 28.738 0.035 0.000 1.201 45 Q HN 0.065 nan 8.270 nan 0.000 0.426 46 A N 5.048 127.894 122.820 0.044 0.000 2.498 46 A HA 0.354 4.444 4.320 -0.383 0.000 0.239 46 A C -1.958 175.672 177.584 0.076 0.000 1.068 46 A CA -0.879 51.193 52.037 0.058 0.000 0.766 46 A CB -0.467 18.571 19.000 0.064 0.000 1.003 46 A HN 0.440 nan 8.150 nan 0.000 0.497 47 P HA 0.100 nan 4.420 nan 0.000 0.264 47 P C -0.673 176.720 177.300 0.155 0.000 1.183 47 P CA 0.377 63.543 63.100 0.111 0.000 0.763 47 P CB 0.247 31.996 31.700 0.081 0.000 0.807 48 L N 4.249 125.551 121.223 0.131 0.000 2.367 48 L HA 0.249 4.359 4.340 -0.383 0.000 0.275 48 L C 0.574 177.520 176.870 0.127 0.000 1.129 48 L CA -0.018 54.892 54.840 0.117 0.000 0.839 48 L CB 0.064 42.186 42.059 0.105 0.000 1.133 48 L HN 0.273 nan 8.230 nan 0.000 0.453 49 I N 4.554 125.164 120.570 0.066 0.000 2.339 49 I HA 0.247 4.187 4.170 -0.383 0.000 0.290 49 I C -0.251 175.883 176.117 0.028 0.000 0.994 49 I CA -0.551 60.752 61.300 0.005 0.000 1.191 49 I CB 1.690 39.622 38.000 -0.113 0.000 1.343 49 I HN 0.360 nan 8.210 nan 0.000 0.458 50 I N 8.369 128.953 120.570 0.023 0.000 2.287 50 I HA 0.294 4.234 4.170 -0.383 0.000 0.290 50 I C -2.117 174.002 176.117 0.003 0.000 1.069 50 I CA -2.310 59.012 61.300 0.037 0.000 1.237 50 I CB 0.109 38.093 38.000 -0.027 0.000 1.418 50 I HN 0.203 nan 8.210 nan 0.000 0.481 51 P HA 0.279 nan 4.420 nan 0.000 0.271 51 P C -0.203 177.118 177.300 0.035 0.000 1.220 51 P CA -0.162 62.953 63.100 0.026 0.000 0.768 51 P CB 0.756 32.476 31.700 0.033 0.000 0.848 52 L N 2.583 123.824 121.223 0.031 0.000 2.416 52 L HA 0.361 4.471 4.340 -0.383 0.000 0.262 52 L C 1.033 177.941 176.870 0.064 0.000 1.093 52 L CA -0.958 53.915 54.840 0.055 0.000 0.801 52 L CB 0.585 42.698 42.059 0.091 0.000 1.191 52 L HN 0.290 nan 8.230 nan 0.000 0.459 53 K N 0.330 120.775 120.400 0.076 0.000 2.276 53 K HA 0.108 4.198 4.320 -0.383 0.000 0.259 53 K C 0.963 177.598 176.600 0.058 0.000 1.001 53 K CA 0.172 56.497 56.287 0.063 0.000 0.927 53 K CB 0.773 33.313 32.500 0.067 0.000 0.969 53 K HN 0.730 nan 8.250 nan 0.000 0.490 54 A N 1.327 124.173 122.820 0.044 0.000 1.986 54 A HA -0.171 3.919 4.320 -0.383 0.000 0.220 54 A C 1.846 179.451 177.584 0.036 0.000 1.171 54 A CA 2.310 54.369 52.037 0.036 0.000 0.640 54 A CB -0.756 18.260 19.000 0.027 0.000 0.811 54 A HN 0.863 nan 8.150 nan 0.000 0.451 55 T N -3.336 111.241 114.554 0.039 0.000 3.069 55 T HA 0.288 4.408 4.350 -0.383 0.000 0.252 55 T C 0.544 175.267 174.700 0.039 0.000 1.053 55 T CA 0.374 62.493 62.100 0.032 0.000 0.964 55 T CB -0.170 68.713 68.868 0.025 0.000 1.005 55 T HN 0.133 nan 8.240 nan 0.000 0.532 56 S N 2.330 118.070 115.700 0.067 0.000 2.549 56 S HA 0.434 4.674 4.470 -0.383 0.000 0.283 56 S C 0.079 174.712 174.600 0.054 0.000 1.320 56 S CA -0.242 58.014 58.200 0.094 0.000 1.058 56 S CB 0.680 63.991 63.200 0.185 0.000 0.882 56 S HN 0.518 nan 8.310 nan 0.000 0.498 57 T N 4.393 118.926 114.554 -0.035 0.000 2.893 57 T HA 0.461 4.581 4.350 -0.383 0.000 0.293 57 T C -2.698 171.697 174.700 -0.509 0.000 1.027 57 T CA -1.308 60.689 62.100 -0.173 0.000 0.988 57 T CB 1.627 70.412 68.868 -0.138 0.000 1.043 57 T HN 0.226 nan 8.240 nan 0.000 0.461 58 P HA 0.198 nan 4.420 nan 0.000 0.265 58 P C -1.080 175.631 177.300 -0.981 0.000 1.187 58 P CA -0.292 61.724 63.100 -1.806 0.000 0.766 58 P CB 0.474 31.322 31.700 -1.420 0.000 0.820 59 V N 2.716 122.122 119.914 -0.848 0.000 2.540 59 V HA 0.497 4.387 4.120 -0.383 0.000 0.302 59 V C -0.593 175.454 176.094 -0.078 0.000 1.035 59 V CA -0.327 61.817 62.300 -0.260 0.000 0.873 59 V CB 1.863 33.653 31.823 -0.055 0.000 0.992 59 V HN 0.489 nan 8.190 nan 0.000 0.428 60 S N 7.647 123.320 115.700 -0.045 0.000 2.577 60 S HA 0.581 4.821 4.470 -0.383 0.000 0.294 60 S C -0.507 174.128 174.600 0.058 0.000 1.161 60 S CA -0.610 57.609 58.200 0.031 0.000 1.143 60 S CB 0.022 63.221 63.200 -0.002 0.000 0.991 60 S HN 0.628 nan 8.310 nan 0.000 0.475 61 I N 4.332 124.964 120.570 0.103 0.000 2.428 61 I HA 0.281 4.221 4.170 -0.383 0.000 0.289 61 I C 0.643 176.827 176.117 0.111 0.000 1.019 61 I CA -0.659 60.704 61.300 0.104 0.000 1.351 61 I CB 0.932 39.008 38.000 0.125 0.000 1.412 61 I HN 0.492 nan 8.210 nan 0.000 0.513 62 K N 5.080 125.537 120.400 0.096 0.000 2.448 62 K HA -0.025 4.065 4.320 -0.383 0.000 0.278 62 K C -0.161 176.516 176.600 0.127 0.000 1.009 62 K CA -0.290 56.054 56.287 0.095 0.000 0.995 62 K CB 0.606 33.155 32.500 0.082 0.000 0.917 62 K HN 0.436 nan 8.250 nan 0.000 0.481 63 Q N 4.148 124.020 119.800 0.119 0.000 2.337 63 Q HA 0.054 4.164 4.340 -0.383 0.000 0.255 63 Q C -1.627 174.452 176.000 0.133 0.000 0.997 63 Q CA -0.243 55.647 55.803 0.146 0.000 0.925 63 Q CB 0.354 29.174 28.738 0.137 0.000 1.212 63 Q HN 0.531 nan 8.270 nan 0.000 0.436 64 Y N 5.728 126.062 120.300 0.057 0.000 2.511 64 Y HA 0.277 4.598 4.550 -0.383 0.000 0.332 64 Y C -1.897 174.019 175.900 0.026 0.000 1.177 64 Y CA -1.767 56.356 58.100 0.038 0.000 1.422 64 Y CB 0.606 39.090 38.460 0.040 0.000 1.271 64 Y HN 0.646 nan 8.280 nan 0.000 0.550 65 P HA -0.068 nan 4.420 nan 0.000 0.263 65 P C -0.734 176.555 177.300 -0.017 0.000 1.175 65 P CA 0.513 63.462 63.100 -0.252 0.000 0.761 65 P CB 0.313 31.770 31.700 -0.405 0.000 0.794 66 M N 2.737 122.331 119.600 -0.009 0.000 2.404 66 M HA 0.327 4.577 4.480 -0.383 0.000 0.338 66 M C 0.132 176.414 176.300 -0.030 0.000 1.150 66 M CA -0.587 54.727 55.300 0.022 0.000 1.016 66 M CB 1.361 33.968 32.600 0.012 0.000 1.672 66 M HN 0.398 nan 8.290 nan 0.000 0.448 67 S N 2.542 118.226 115.700 -0.027 0.000 2.584 67 S HA 0.027 4.267 4.470 -0.383 0.000 0.270 67 S C 0.667 175.218 174.600 -0.081 0.000 1.346 67 S CA -0.243 57.929 58.200 -0.045 0.000 1.018 67 S CB 1.170 64.349 63.200 -0.035 0.000 0.899 67 S HN 0.959 nan 8.310 nan 0.000 0.542 68 Q N 0.592 120.355 119.800 -0.061 0.000 2.124 68 Q HA -0.213 3.897 4.340 -0.383 0.000 0.202 68 Q C 2.047 178.008 176.000 -0.066 0.000 0.977 68 Q CA 1.853 57.621 55.803 -0.058 0.000 0.850 68 Q CB -0.267 28.450 28.738 -0.035 0.000 0.901 68 Q HN 0.962 nan 8.270 nan 0.000 0.429 69 E N -0.307 119.850 120.200 -0.071 0.000 2.058 69 E HA -0.253 3.867 4.350 -0.383 0.000 0.194 69 E C 1.820 178.261 176.600 -0.265 0.000 0.997 69 E CA 1.266 57.620 56.400 -0.077 0.000 0.801 69 E CB -0.212 29.484 29.700 -0.007 0.000 0.746 69 E HN 0.480 nan 8.360 nan 0.000 0.450 70 A N 1.219 123.728 122.820 -0.519 0.000 1.877 70 A HA -0.211 3.879 4.320 -0.383 0.000 0.216 70 A C 2.210 179.617 177.584 -0.294 0.000 1.186 70 A CA 1.742 53.243 52.037 -0.893 0.000 0.620 70 A CB -0.623 17.980 19.000 -0.661 0.000 0.822 70 A HN 0.257 nan 8.150 nan 0.000 0.443 71 R N -0.419 120.009 120.500 -0.120 0.000 2.091 71 R HA -0.072 4.038 4.340 -0.383 0.000 0.238 71 R C 1.987 178.368 176.300 0.136 0.000 1.136 71 R CA 1.644 57.767 56.100 0.038 0.000 0.959 71 R CB -0.443 29.816 30.300 -0.068 0.000 0.856 71 R HN 0.523 nan 8.270 nan 0.000 0.437 72 L N -0.732 120.528 121.223 0.061 0.000 2.093 72 L HA -0.055 4.055 4.340 -0.383 0.000 0.208 72 L C 2.482 179.444 176.870 0.154 0.000 1.085 72 L CA 1.330 56.233 54.840 0.105 0.000 0.755 72 L CB -0.595 41.503 42.059 0.066 0.000 0.904 72 L HN 0.483 nan 8.230 nan 0.000 0.435 73 G N -0.059 108.829 108.800 0.147 0.000 2.408 73 G HA2 -0.175 3.555 3.960 -0.383 0.000 0.217 73 G HA3 -0.175 3.555 3.960 -0.383 0.000 0.217 73 G C 1.574 176.670 174.900 0.327 0.000 1.150 73 G CA 0.464 45.717 45.100 0.254 0.000 0.776 73 G HN 0.281 nan 8.290 nan 0.000 0.542 74 I N 0.075 120.816 120.570 0.285 0.000 2.406 74 I HA -0.033 3.907 4.170 -0.383 0.000 0.249 74 I C 2.590 178.885 176.117 0.295 0.000 1.122 74 I CA 0.804 62.286 61.300 0.303 0.000 1.431 74 I CB -0.143 38.020 38.000 0.272 0.000 1.087 74 I HN 0.128 nan 8.210 nan 0.000 0.424 75 K N 1.477 122.081 120.400 0.341 0.000 2.077 75 K HA -0.233 3.857 4.320 -0.383 0.000 0.213 75 K C -0.635 176.027 176.600 0.103 0.000 1.051 75 K CA 2.250 58.711 56.287 0.290 0.000 0.929 75 K CB -0.941 31.772 32.500 0.355 0.000 0.715 75 K HN 0.178 nan 8.250 nan 0.000 0.451 76 P HA -0.112 nan 4.420 nan 0.000 0.217 76 P C 0.441 177.668 177.300 -0.122 0.000 1.150 76 P CA 1.469 64.538 63.100 -0.050 0.000 0.832 76 P CB -0.018 31.611 31.700 -0.118 0.000 0.787 77 H N -1.161 117.906 119.070 -0.006 0.000 2.326 77 H HA -0.061 4.265 4.556 -0.383 0.000 0.301 77 H C 1.897 177.172 175.328 -0.088 0.000 1.081 77 H CA 1.014 57.054 56.048 -0.013 0.000 1.334 77 H CB -0.856 28.920 29.762 0.024 0.000 1.385 77 H HN 0.011 nan 8.280 nan 0.000 0.504 78 I N 0.675 121.195 120.570 -0.083 0.000 2.226 78 I HA -0.234 3.706 4.170 -0.383 0.000 0.245 78 I C 2.352 178.325 176.117 -0.240 0.000 1.100 78 I CA 1.298 62.411 61.300 -0.312 0.000 1.374 78 I CB -0.949 36.550 38.000 -0.835 0.000 1.057 78 I HN 0.302 nan 8.210 nan 0.000 0.413 79 Q N 1.337 121.042 119.800 -0.157 0.000 2.084 79 Q HA -0.214 3.896 4.340 -0.383 0.000 0.202 79 Q C 2.388 178.339 176.000 -0.082 0.000 0.978 79 Q CA 1.799 57.544 55.803 -0.097 0.000 0.844 79 Q CB -0.360 28.355 28.738 -0.039 0.000 0.898 79 Q HN 0.378 nan 8.270 nan 0.000 0.426 80 R N -0.597 119.861 120.500 -0.069 0.000 2.091 80 R HA -0.107 4.002 4.340 -0.383 0.000 0.238 80 R C 2.166 178.431 176.300 -0.057 0.000 1.136 80 R CA 1.537 57.607 56.100 -0.050 0.000 0.959 80 R CB -0.358 29.920 30.300 -0.037 0.000 0.856 80 R HN 0.376 nan 8.270 nan 0.000 0.437 81 L N 0.504 121.682 121.223 -0.075 0.000 2.131 81 L HA -0.167 3.943 4.340 -0.383 0.000 0.210 81 L C 2.355 179.134 176.870 -0.151 0.000 1.092 81 L CA 0.951 55.720 54.840 -0.118 0.000 0.759 81 L CB -0.288 41.685 42.059 -0.143 0.000 0.903 81 L HN 0.284 nan 8.230 nan 0.000 0.435 82 L N -0.712 120.420 121.223 -0.152 0.000 2.072 82 L HA -0.183 3.927 4.340 -0.383 0.000 0.205 82 L C 2.256 179.069 176.870 -0.094 0.000 1.079 82 L CA 0.979 55.735 54.840 -0.141 0.000 0.752 82 L CB -0.554 41.424 42.059 -0.136 0.000 0.906 82 L HN 0.254 nan 8.230 nan 0.000 0.436 83 D N -0.052 120.304 120.400 -0.073 0.000 2.123 83 D HA -0.219 4.191 4.640 -0.383 0.000 0.196 83 D C 2.156 178.428 176.300 -0.047 0.000 0.992 83 D CA 1.243 55.214 54.000 -0.049 0.000 0.833 83 D CB -0.170 40.608 40.800 -0.036 0.000 0.954 83 D HN 0.405 nan 8.370 nan 0.000 0.455 84 Q N -0.595 119.173 119.800 -0.053 0.000 2.436 84 Q HA 0.103 4.213 4.340 -0.383 0.000 0.209 84 Q C 1.250 177.215 176.000 -0.058 0.000 0.965 84 Q CA 0.696 56.471 55.803 -0.046 0.000 0.910 84 Q CB 0.282 28.993 28.738 -0.045 0.000 0.980 84 Q HN 0.374 nan 8.270 nan 0.000 0.491 85 G N 0.577 109.331 108.800 -0.076 0.000 2.162 85 G HA2 -0.298 3.432 3.960 -0.383 0.000 0.260 85 G HA3 -0.298 3.432 3.960 -0.383 0.000 0.260 85 G C 0.725 175.570 174.900 -0.092 0.000 0.976 85 G CA 0.444 45.498 45.100 -0.076 0.000 0.655 85 G HN 0.407 nan 8.290 nan 0.000 0.533 86 I N -0.266 120.227 120.570 -0.128 0.000 2.439 86 I HA 0.143 4.083 4.170 -0.383 0.000 0.251 86 I C 1.361 177.379 176.117 -0.165 0.000 1.139 86 I CA 0.940 62.148 61.300 -0.154 0.000 1.438 86 I CB -0.066 37.748 38.000 -0.310 0.000 1.085 86 I HN 0.133 nan 8.210 nan 0.000 0.427 87 L N 1.232 122.302 121.223 -0.255 0.000 2.334 87 L HA 0.544 4.654 4.340 -0.383 0.000 0.276 87 L C -0.684 176.037 176.870 -0.249 0.000 1.014 87 L CA -0.732 53.885 54.840 -0.373 0.000 0.815 87 L CB 2.156 43.917 42.059 -0.497 0.000 1.268 87 L HN -0.152 nan 8.230 nan 0.000 0.428 88 V N 0.720 120.493 119.914 -0.236 0.000 3.049 88 V HA 0.665 4.555 4.120 -0.383 0.000 0.309 88 V C -2.820 173.169 176.094 -0.175 0.000 1.148 88 V CA -2.408 59.794 62.300 -0.163 0.000 0.990 88 V CB 1.839 33.599 31.823 -0.103 0.000 1.039 88 V HN 0.471 nan 8.190 nan 0.000 0.430 89 P HA 0.583 nan 4.420 nan 0.000 0.272 89 P C -0.505 176.738 177.300 -0.095 0.000 1.230 89 P CA -0.018 63.011 63.100 -0.118 0.000 0.788 89 P CB 0.557 32.212 31.700 -0.075 0.000 0.949 90 C N -0.580 118.669 119.300 -0.086 0.000 3.231 90 C HA 0.497 4.727 4.460 -0.383 0.000 0.343 90 C C -1.965 173.005 174.990 -0.033 0.000 1.349 90 C CA -0.643 58.345 59.018 -0.050 0.000 1.209 90 C CB 0.873 28.587 27.740 -0.042 0.000 1.475 90 C HN 0.535 nan 8.230 nan 0.000 0.460 91 Q N 1.594 121.391 119.800 -0.006 0.000 2.320 91 Q HA 0.668 4.778 4.340 -0.383 0.000 0.268 91 Q C -0.773 175.247 176.000 0.034 0.000 1.023 91 Q CA 0.101 55.908 55.803 0.007 0.000 0.744 91 Q CB 2.005 30.746 28.738 0.005 0.000 1.246 91 Q HN 0.893 nan 8.270 nan 0.000 0.462 92 S N 2.065 117.798 115.700 0.055 0.000 2.548 92 S HA 0.563 4.803 4.470 -0.383 0.000 0.286 92 S C -2.253 172.409 174.600 0.104 0.000 1.098 92 S CA -1.658 56.608 58.200 0.110 0.000 0.930 92 S CB 1.221 64.520 63.200 0.165 0.000 1.070 92 S HN 0.290 nan 8.310 nan 0.000 0.480 93 P HA 0.144 nan 4.420 nan 0.000 0.229 93 P C -0.733 176.512 177.300 -0.092 0.000 1.160 93 P CA 0.571 63.641 63.100 -0.050 0.000 0.777 93 P CB 0.066 31.680 31.700 -0.144 0.000 0.814 94 W N 0.285 121.587 121.300 0.003 0.000 2.448 94 W HA 0.531 4.961 4.660 -0.383 0.000 0.339 94 W C 0.207 176.753 176.519 0.045 0.000 1.124 94 W CA -0.175 57.176 57.345 0.011 0.000 1.262 94 W CB 0.510 29.958 29.460 -0.020 0.000 1.251 94 W HN -0.271 nan 8.180 nan 0.000 0.597 95 N N 0.339 119.234 118.700 0.325 0.000 2.666 95 N HA 0.410 4.920 4.740 -0.383 0.000 0.260 95 N C -1.402 174.268 175.510 0.265 0.000 1.077 95 N CA -0.380 52.829 53.050 0.265 0.000 1.026 95 N CB 1.175 39.772 38.487 0.183 0.000 1.653 95 N HN 0.341 nan 8.380 nan 0.000 0.533 96 T N 0.210 114.945 114.554 0.301 0.000 2.924 96 T HA 0.692 4.812 4.350 -0.383 0.000 0.291 96 T C -2.923 171.936 174.700 0.266 0.000 1.045 96 T CA -2.032 60.225 62.100 0.263 0.000 1.015 96 T CB 1.923 70.947 68.868 0.260 0.000 1.103 96 T HN 0.141 nan 8.240 nan 0.000 0.496 97 P HA 0.349 nan 4.420 nan 0.000 0.271 97 P C -1.031 176.368 177.300 0.165 0.000 1.216 97 P CA -0.640 62.574 63.100 0.191 0.000 0.776 97 P CB 0.356 32.147 31.700 0.152 0.000 0.881 98 L N 4.537 125.863 121.223 0.172 0.000 2.295 98 L HA 0.417 4.527 4.340 -0.383 0.000 0.285 98 L C -1.049 175.894 176.870 0.120 0.000 1.035 98 L CA -0.194 54.705 54.840 0.098 0.000 0.806 98 L CB 0.410 42.555 42.059 0.144 0.000 1.214 98 L HN 0.219 nan 8.230 nan 0.000 0.426 99 L N 6.374 127.650 121.223 0.088 0.000 2.334 99 L HA 0.612 4.722 4.340 -0.383 0.000 0.276 99 L C -2.266 174.672 176.870 0.113 0.000 1.014 99 L CA -1.775 53.123 54.840 0.098 0.000 0.815 99 L CB 1.821 43.925 42.059 0.074 0.000 1.268 99 L HN 0.492 nan 8.230 nan 0.000 0.428 100 P HA 0.256 nan 4.420 nan 0.000 0.292 100 P C -1.111 176.371 177.300 0.303 0.000 1.326 100 P CA -0.327 62.907 63.100 0.223 0.000 0.787 100 P CB 1.324 33.093 31.700 0.115 0.000 0.903 101 V N 5.051 125.116 119.914 0.251 0.000 2.443 101 V HA 0.267 4.157 4.120 -0.383 0.000 0.293 101 V C 0.296 176.365 176.094 -0.041 0.000 1.021 101 V CA -0.682 61.679 62.300 0.101 0.000 0.848 101 V CB 1.755 33.599 31.823 0.035 0.000 0.998 101 V HN 0.365 nan 8.190 nan 0.000 0.424 102 K N 4.691 124.971 120.400 -0.199 0.000 2.262 102 K HA 0.291 4.381 4.320 -0.383 0.000 0.288 102 K C 0.344 176.844 176.600 -0.168 0.000 1.090 102 K CA -0.483 55.597 56.287 -0.344 0.000 0.918 102 K CB 0.493 32.715 32.500 -0.463 0.000 1.139 102 K HN 0.432 nan 8.250 nan 0.000 0.462 103 K N 1.759 122.084 120.400 -0.126 0.000 2.143 103 K HA 0.049 4.139 4.320 -0.383 0.000 0.239 103 K C -1.962 174.591 176.600 -0.079 0.000 1.048 103 K CA -1.666 54.571 56.287 -0.084 0.000 0.867 103 K CB -0.115 32.344 32.500 -0.068 0.000 1.088 103 K HN 0.259 nan 8.250 nan 0.000 0.510 104 P HA -0.251 nan 4.420 nan 0.000 0.015 104 P C 0.395 177.662 177.300 -0.055 0.000 0.618 104 P CA 1.689 64.757 63.100 -0.052 0.000 1.034 104 P CB -1.114 30.559 31.700 -0.046 0.000 1.906 105 G N -2.445 106.317 108.800 -0.063 0.000 2.343 105 G HA2 -0.378 3.352 3.960 -0.383 0.000 0.264 105 G HA3 -0.378 3.352 3.960 -0.383 0.000 0.264 105 G C 0.463 175.318 174.900 -0.076 0.000 0.989 105 G CA 1.021 46.084 45.100 -0.063 0.000 0.627 105 G HN 0.767 nan 8.290 nan 0.000 0.549 106 T N -1.122 113.385 114.554 -0.077 0.000 2.903 106 T HA 0.360 4.480 4.350 -0.383 0.000 0.314 106 T C 0.546 175.169 174.700 -0.129 0.000 1.078 106 T CA 0.505 62.559 62.100 -0.078 0.000 1.114 106 T CB 0.769 69.601 68.868 -0.061 0.000 0.987 106 T HN 0.196 nan 8.240 nan 0.000 0.548 107 N N 1.564 120.197 118.700 -0.111 0.000 3.052 107 N HA 0.199 4.709 4.740 -0.383 0.000 0.302 107 N C -0.914 174.499 175.510 -0.162 0.000 1.332 107 N CA -0.156 52.796 53.050 -0.164 0.000 1.129 107 N CB 0.116 38.566 38.487 -0.061 0.000 1.436 107 N HN 0.608 nan 8.380 nan 0.000 0.536 108 D N 0.557 120.838 120.400 -0.198 0.000 2.471 108 D HA 0.112 4.521 4.640 -0.383 0.000 0.245 108 D C -0.757 175.456 176.300 -0.145 0.000 1.116 108 D CA -0.472 53.481 54.000 -0.079 0.000 0.853 108 D CB 0.662 41.457 40.800 -0.009 0.000 1.123 108 D HN 0.099 nan 8.370 nan 0.000 0.540 109 Y N 2.178 122.503 120.300 0.042 0.000 2.299 109 Y HA 0.421 4.741 4.550 -0.382 0.000 0.326 109 Y C 1.044 176.893 175.900 -0.086 0.000 1.164 109 Y CA -0.169 57.937 58.100 0.010 0.000 1.234 109 Y CB 1.133 39.623 38.460 0.050 0.000 1.219 109 Y HN 0.075 nan 8.280 nan 0.000 0.497 110 R N 2.456 122.972 120.500 0.026 0.000 2.651 110 R HA 0.354 4.464 4.340 -0.383 0.000 0.278 110 R C -3.041 173.220 176.300 -0.066 0.000 1.010 110 R CA -2.264 53.710 56.100 -0.210 0.000 0.896 110 R CB 2.024 32.182 30.300 -0.235 0.000 1.211 110 R HN 0.328 nan 8.270 nan 0.000 0.456 111 P HA 0.049 nan 4.420 nan 0.000 0.266 111 P C -0.984 176.315 177.300 -0.001 0.000 1.215 111 P CA -0.074 63.021 63.100 -0.007 0.000 0.763 111 P CB 0.629 32.326 31.700 -0.005 0.000 0.806 112 V N 4.595 124.514 119.914 0.008 0.000 2.482 112 V HA 0.269 4.159 4.120 -0.383 0.000 0.295 112 V C 0.027 176.126 176.094 0.008 0.000 1.026 112 V CA -0.557 61.745 62.300 0.003 0.000 0.856 112 V CB 1.536 33.366 31.823 0.011 0.000 1.001 112 V HN 0.449 nan 8.190 nan 0.000 0.424 113 Q N 2.800 122.600 119.800 0.001 0.000 2.256 113 Q HA 0.284 4.394 4.340 -0.383 0.000 0.254 113 Q C -0.561 175.480 176.000 0.069 0.000 0.916 113 Q CA -0.503 55.318 55.803 0.031 0.000 0.932 113 Q CB 1.250 30.020 28.738 0.054 0.000 1.207 113 Q HN 0.767 nan 8.270 nan 0.000 0.426 114 D N 4.840 125.298 120.400 0.095 0.000 2.468 114 D HA 0.104 4.513 4.640 -0.383 0.000 0.218 114 D C -0.117 176.265 176.300 0.136 0.000 1.155 114 D CA -0.008 54.052 54.000 0.100 0.000 0.924 114 D CB 0.306 41.162 40.800 0.093 0.000 1.029 114 D HN 0.651 nan 8.370 nan 0.000 0.515 115 L N 3.433 124.744 121.223 0.145 0.000 2.653 115 L HA 0.237 4.347 4.340 -0.383 0.000 0.232 115 L C 2.192 179.162 176.870 0.167 0.000 1.169 115 L CA -0.221 54.733 54.840 0.190 0.000 0.951 115 L CB 0.045 42.254 42.059 0.250 0.000 1.181 115 L HN 0.212 nan 8.230 nan 0.000 0.460 116 R N 0.133 120.710 120.500 0.129 0.000 2.091 116 R HA -0.156 3.954 4.340 -0.383 0.000 0.238 116 R C 1.790 178.163 176.300 0.122 0.000 1.136 116 R CA 1.160 57.326 56.100 0.109 0.000 0.959 116 R CB -0.000 30.348 30.300 0.081 0.000 0.856 116 R HN 0.295 nan 8.270 nan 0.000 0.437 117 E N 0.099 120.381 120.200 0.137 0.000 2.208 117 E HA -0.089 4.031 4.350 -0.383 0.000 0.193 117 E C 2.014 178.734 176.600 0.199 0.000 0.988 117 E CA 0.703 57.195 56.400 0.153 0.000 0.828 117 E CB 0.071 29.864 29.700 0.156 0.000 0.763 117 E HN 0.149 nan 8.360 nan 0.000 0.478 118 V N 1.994 122.020 119.914 0.187 0.000 2.407 118 V HA -0.170 3.720 4.120 -0.383 0.000 0.245 118 V C 1.885 178.053 176.094 0.123 0.000 1.041 118 V CA 1.188 63.558 62.300 0.116 0.000 1.040 118 V CB -0.375 31.430 31.823 -0.030 0.000 0.671 118 V HN 0.191 nan 8.190 nan 0.000 0.455 119 N N 0.638 119.446 118.700 0.181 0.000 2.104 119 N HA -0.187 4.323 4.740 -0.383 0.000 0.190 119 N C 1.767 177.357 175.510 0.132 0.000 1.024 119 N CA 1.362 54.527 53.050 0.192 0.000 0.853 119 N CB -0.304 38.271 38.487 0.147 0.000 1.008 119 N HN 0.503 nan 8.380 nan 0.000 0.424 120 K N 0.555 121.026 120.400 0.119 0.000 2.209 120 K HA -0.025 4.065 4.320 -0.383 0.000 0.204 120 K C 1.613 178.279 176.600 0.109 0.000 1.048 120 K CA 0.912 57.259 56.287 0.099 0.000 0.940 120 K CB 0.009 32.566 32.500 0.095 0.000 0.729 120 K HN 0.195 nan 8.250 nan 0.000 0.451 121 R N 0.275 120.861 120.500 0.143 0.000 2.334 121 R HA 0.125 4.235 4.340 -0.383 0.000 0.216 121 R C -0.156 176.220 176.300 0.127 0.000 0.905 121 R CA -0.111 56.086 56.100 0.161 0.000 1.064 121 R CB 0.675 31.146 30.300 0.285 0.000 1.046 121 R HN -0.105 nan 8.270 nan 0.000 0.508 122 V N 1.849 121.830 119.914 0.113 0.000 2.439 122 V HA 0.062 3.951 4.120 -0.383 0.000 0.282 122 V C 0.179 176.336 176.094 0.104 0.000 1.039 122 V CA -0.788 61.581 62.300 0.115 0.000 0.913 122 V CB 1.568 33.529 31.823 0.230 0.000 0.983 122 V HN 0.096 nan 8.190 nan 0.000 0.460 123 E N 3.814 124.065 120.200 0.086 0.000 2.465 123 E HA -0.005 4.115 4.350 -0.383 0.000 0.260 123 E C -0.241 176.393 176.600 0.056 0.000 0.980 123 E CA 0.070 56.508 56.400 0.064 0.000 0.927 123 E CB 0.310 30.042 29.700 0.054 0.000 0.934 123 E HN 0.602 nan 8.360 nan 0.000 0.459 124 D N 3.226 123.649 120.400 0.038 0.000 2.382 124 D HA 0.231 4.641 4.640 -0.383 0.000 0.240 124 D C 0.348 176.663 176.300 0.024 0.000 1.146 124 D CA 0.175 54.188 54.000 0.020 0.000 0.897 124 D CB 0.449 41.261 40.800 0.020 0.000 1.197 124 D HN 0.485 nan 8.370 nan 0.000 0.432 125 I N -1.977 118.598 120.570 0.009 0.000 2.828 125 I HA 0.364 4.304 4.170 -0.383 0.000 0.302 125 I C -0.318 175.831 176.117 0.052 0.000 1.101 125 I CA -1.183 60.135 61.300 0.028 0.000 1.031 125 I CB 2.044 40.047 38.000 0.004 0.000 1.231 125 I HN 0.107 nan 8.210 nan 0.000 0.427 126 H N 4.932 123.986 119.070 -0.028 0.000 2.929 126 H HA 0.349 4.677 4.556 -0.381 0.000 0.317 126 H C -2.394 172.912 175.328 -0.036 0.000 1.031 126 H CA -1.449 54.583 56.048 -0.028 0.000 1.466 126 H CB 0.712 30.461 29.762 -0.021 0.000 1.482 126 H HN 0.376 nan 8.280 nan 0.000 0.561 127 P HA 0.065 nan 4.420 nan 0.000 0.275 127 P C 0.189 177.228 177.300 -0.435 0.000 1.276 127 P CA -0.004 62.889 63.100 -0.345 0.000 0.782 127 P CB 0.648 32.193 31.700 -0.258 0.000 0.851 128 T N -1.105 113.304 114.554 -0.240 0.000 3.069 128 T HA 0.114 4.234 4.350 -0.383 0.000 0.252 128 T C 0.554 175.196 174.700 -0.097 0.000 1.053 128 T CA -0.059 61.942 62.100 -0.164 0.000 0.964 128 T CB -0.179 68.636 68.868 -0.088 0.000 1.005 128 T HN 0.011 nan 8.240 nan 0.000 0.532 129 V N 4.168 124.026 119.914 -0.094 0.000 2.479 129 V HA 0.283 4.173 4.120 -0.383 0.000 0.281 129 V C -1.900 174.203 176.094 0.015 0.000 1.031 129 V CA -1.569 60.698 62.300 -0.055 0.000 1.038 129 V CB 0.254 31.991 31.823 -0.144 0.000 0.981 129 V HN 0.363 nan 8.190 nan 0.000 0.478 130 P HA 0.221 nan 4.420 nan 0.000 0.274 130 P C -0.700 176.729 177.300 0.215 0.000 1.237 130 P CA -0.569 62.605 63.100 0.123 0.000 0.793 130 P CB 0.382 32.157 31.700 0.125 0.000 0.977 131 N N 1.286 120.078 118.700 0.154 0.000 2.529 131 N HA 0.156 4.666 4.740 -0.383 0.000 0.278 131 N C -2.149 173.415 175.510 0.091 0.000 1.146 131 N CA -1.641 51.501 53.050 0.153 0.000 0.980 131 N CB -0.481 38.072 38.487 0.110 0.000 1.124 131 N HN 0.130 nan 8.380 nan 0.000 0.458 132 P HA -0.243 nan 4.420 nan 0.000 0.218 132 P C 0.833 178.088 177.300 -0.075 0.000 1.154 132 P CA 1.303 64.289 63.100 -0.189 0.000 0.872 132 P CB -0.125 31.410 31.700 -0.274 0.000 0.790 133 Y N 0.586 120.855 120.300 -0.051 0.000 2.097 133 Y HA -0.250 4.048 4.550 -0.421 0.000 0.282 133 Y C 2.070 177.925 175.900 -0.074 0.000 1.152 133 Y CA 1.796 59.861 58.100 -0.057 0.000 1.136 133 Y CB -0.843 37.621 38.460 0.007 0.000 0.975 133 Y HN -0.092 nan 8.280 nan 0.000 0.498 134 N N 0.215 119.012 118.700 0.162 0.000 2.188 134 N HA -0.161 4.349 4.740 -0.383 0.000 0.184 134 N C 1.857 177.357 175.510 -0.016 0.000 1.018 134 N CA 1.303 54.405 53.050 0.086 0.000 0.858 134 N CB -0.649 37.909 38.487 0.118 0.000 0.989 134 N HN 0.393 nan 8.380 nan 0.000 0.426 135 L N 1.184 122.402 121.223 -0.009 0.000 2.046 135 L HA -0.054 4.056 4.340 -0.383 0.000 0.208 135 L C 1.841 178.668 176.870 -0.072 0.000 1.077 135 L CA 1.333 56.174 54.840 0.000 0.000 0.747 135 L CB -0.561 41.534 42.059 0.061 0.000 0.896 135 L HN 0.085 nan 8.230 nan 0.000 0.432 136 L N -0.285 120.829 121.223 -0.182 0.000 2.275 136 L HA -0.086 4.024 4.340 -0.383 0.000 0.215 136 L C 2.639 179.356 176.870 -0.255 0.000 1.119 136 L CA 1.686 56.370 54.840 -0.261 0.000 0.790 136 L CB -1.623 40.151 42.059 -0.475 0.000 0.919 136 L HN 0.610 nan 8.230 nan 0.000 0.443 137 S N -0.919 114.634 115.700 -0.245 0.000 2.507 137 S HA -0.056 4.184 4.470 -0.383 0.000 0.235 137 S C 1.628 176.164 174.600 -0.106 0.000 0.988 137 S CA 0.726 58.814 58.200 -0.186 0.000 0.944 137 S CB -0.533 62.585 63.200 -0.137 0.000 0.762 137 S HN 0.405 nan 8.310 nan 0.000 0.526 138 G N 0.676 109.421 108.800 -0.091 0.000 3.383 138 G HA2 0.441 4.171 3.960 -0.383 0.000 0.251 138 G HA3 0.441 4.171 3.960 -0.383 0.000 0.251 138 G C -0.186 174.668 174.900 -0.078 0.000 1.203 138 G CA -0.443 44.619 45.100 -0.063 0.000 0.852 138 G HN 0.524 nan 8.290 nan 0.000 0.531 139 L N 1.536 122.705 121.223 -0.090 0.000 2.318 139 L HA 0.423 4.533 4.340 -0.383 0.000 0.277 139 L C -2.251 174.603 176.870 -0.026 0.000 1.008 139 L CA -1.888 52.906 54.840 -0.077 0.000 0.846 139 L CB 2.236 44.228 42.059 -0.112 0.000 1.220 139 L HN -0.058 nan 8.230 nan 0.000 0.423 140 P HA 0.222 nan 4.420 nan 0.000 0.272 140 P C -2.251 175.122 177.300 0.122 0.000 1.230 140 P CA -1.043 62.096 63.100 0.064 0.000 0.788 140 P CB 0.280 32.041 31.700 0.102 0.000 0.949 141 P HA -0.125 nan 4.420 nan 0.000 0.225 141 P C 1.319 178.678 177.300 0.099 0.000 1.156 141 P CA 1.086 64.236 63.100 0.083 0.000 0.787 141 P CB -0.155 31.574 31.700 0.048 0.000 0.802 142 S N -1.614 114.169 115.700 0.139 0.000 2.382 142 S HA -0.167 4.073 4.470 -0.383 0.000 0.228 142 S C 0.651 175.275 174.600 0.040 0.000 1.027 142 S CA 1.001 59.258 58.200 0.094 0.000 0.991 142 S CB -1.427 61.843 63.200 0.116 0.000 0.823 142 S HN 0.254 nan 8.310 nan 0.000 0.469 143 H N 1.629 120.742 119.070 0.071 0.000 2.741 143 H HA 0.501 4.827 4.556 -0.383 0.000 0.282 143 H C 0.339 175.689 175.328 0.036 0.000 1.122 143 H CA -0.351 55.752 56.048 0.092 0.000 1.293 143 H CB 0.613 30.453 29.762 0.131 0.000 1.415 143 H HN 0.427 nan 8.280 nan 0.000 0.472 144 Q N 2.089 121.830 119.800 -0.099 0.000 2.159 144 Q HA 0.097 4.207 4.340 -0.383 0.000 0.217 144 Q C -0.581 174.729 176.000 -1.150 0.000 0.818 144 Q CA -0.196 55.259 55.803 -0.580 0.000 1.008 144 Q CB 0.819 29.329 28.738 -0.380 0.000 1.148 144 Q HN 0.583 nan 8.270 nan 0.000 0.491 145 W N 0.890 121.803 121.300 -0.645 0.000 2.329 145 W HA 0.398 4.830 4.660 -0.380 0.000 0.312 145 W C -0.500 175.791 176.519 -0.379 0.000 1.054 145 W CA -0.411 56.655 57.345 -0.465 0.000 1.245 145 W CB 0.569 29.917 29.460 -0.186 0.000 1.255 145 W HN 0.025 nan 8.180 nan 0.000 0.436 146 Y N 1.510 121.880 120.300 0.116 0.000 2.528 146 Y HA 0.761 5.087 4.550 -0.374 0.000 0.335 146 Y C 0.536 176.442 175.900 0.010 0.000 1.093 146 Y CA -1.230 56.888 58.100 0.029 0.000 1.134 146 Y CB 2.250 40.678 38.460 -0.053 0.000 1.253 146 Y HN -0.017 nan 8.280 nan 0.000 0.478 147 T N 1.713 116.347 114.554 0.133 0.000 2.991 147 T HA 0.446 4.566 4.350 -0.383 0.000 0.303 147 T C -1.402 173.262 174.700 -0.060 0.000 1.015 147 T CA -0.638 61.466 62.100 0.006 0.000 1.007 147 T CB 1.397 70.240 68.868 -0.042 0.000 1.034 147 T HN 0.325 nan 8.240 nan 0.000 0.446 148 V N 5.141 125.022 119.914 -0.054 0.000 2.409 148 V HA 0.586 4.476 4.120 -0.383 0.000 0.291 148 V C -0.549 175.539 176.094 -0.010 0.000 1.020 148 V CA -0.713 61.553 62.300 -0.057 0.000 0.848 148 V CB 1.456 33.282 31.823 0.007 0.000 0.990 148 V HN 0.699 nan 8.190 nan 0.000 0.430 149 L N 4.399 125.614 121.223 -0.012 0.000 2.362 149 L HA 0.677 4.787 4.340 -0.383 0.000 0.271 149 L C -0.820 176.069 176.870 0.033 0.000 1.002 149 L CA -0.633 54.213 54.840 0.011 0.000 0.818 149 L CB 2.302 44.326 42.059 -0.057 0.000 1.298 149 L HN 0.569 nan 8.230 nan 0.000 0.420 150 D N 4.491 124.916 120.400 0.042 0.000 2.408 150 D HA 0.378 4.788 4.640 -0.383 0.000 0.243 150 D C -0.522 175.777 176.300 -0.002 0.000 1.075 150 D CA -0.442 53.568 54.000 0.017 0.000 0.832 150 D CB 2.719 43.525 40.800 0.011 0.000 1.162 150 D HN 0.261 nan 8.370 nan 0.000 0.515 151 L N 1.948 123.147 121.223 -0.040 0.000 2.319 151 L HA 0.189 4.299 4.340 -0.383 0.000 0.280 151 L C 0.588 177.405 176.870 -0.087 0.000 1.099 151 L CA -0.409 54.410 54.840 -0.035 0.000 0.828 151 L CB 0.430 42.480 42.059 -0.014 0.000 1.150 151 L HN 0.100 nan 8.230 nan 0.000 0.442 152 K N 3.125 123.509 120.400 -0.026 0.000 2.249 152 K HA 0.065 4.155 4.320 -0.383 0.000 0.280 152 K C -0.039 176.518 176.600 -0.072 0.000 1.033 152 K CA -0.103 56.157 56.287 -0.046 0.000 0.946 152 K CB 0.448 32.964 32.500 0.027 0.000 1.005 152 K HN 0.491 nan 8.250 nan 0.000 0.469 153 D N 3.067 123.369 120.400 -0.163 0.000 2.692 153 D HA -0.252 4.157 4.640 -0.383 0.000 0.233 153 D C 0.606 176.781 176.300 -0.209 0.000 1.172 153 D CA 0.969 54.840 54.000 -0.216 0.000 0.636 153 D CB -1.063 39.779 40.800 0.070 0.000 1.028 153 D HN 0.644 nan 8.370 nan 0.000 0.419 154 A N 0.015 122.592 122.820 -0.404 0.000 1.859 154 A HA -0.235 3.854 4.320 -0.383 0.000 0.217 154 A C 1.914 179.386 177.584 -0.187 0.000 1.198 154 A CA 1.458 53.218 52.037 -0.461 0.000 0.629 154 A CB -0.532 17.756 19.000 -1.187 0.000 0.830 154 A HN 0.288 nan 8.150 nan 0.000 0.446 155 F N -0.779 118.913 119.950 -0.430 0.000 2.126 155 F HA -0.138 4.158 4.527 -0.385 0.000 0.299 155 F C 2.093 177.946 175.800 0.088 0.000 1.096 155 F CA 0.413 58.321 58.000 -0.154 0.000 1.255 155 F CB -1.594 37.230 39.000 -0.293 0.000 0.997 155 F HN 0.212 nan 8.300 nan 0.000 0.479 156 F N -0.522 119.518 119.950 0.148 0.000 2.373 156 F HA -0.175 4.125 4.527 -0.379 0.000 0.300 156 F C 2.470 178.339 175.800 0.116 0.000 1.080 156 F CA 0.036 58.102 58.000 0.110 0.000 1.417 156 F CB -1.831 37.215 39.000 0.076 0.000 1.070 156 F HN 0.020 nan 8.300 nan 0.000 0.546 157 C N -0.181 119.315 119.300 0.327 0.000 2.456 157 C HA 0.045 4.275 4.460 -0.383 0.000 0.279 157 C C 1.397 176.489 174.990 0.170 0.000 1.427 157 C CA -0.143 58.999 59.018 0.207 0.000 1.778 157 C CB -1.372 26.492 27.740 0.208 0.000 1.842 157 C HN 0.028 nan 8.230 nan 0.000 0.531 158 L N 1.797 123.174 121.223 0.258 0.000 2.257 158 L HA 0.325 4.435 4.340 -0.383 0.000 0.290 158 L C 0.281 177.237 176.870 0.143 0.000 1.044 158 L CA -0.174 54.779 54.840 0.188 0.000 0.810 158 L CB 0.500 42.700 42.059 0.234 0.000 1.193 158 L HN 0.245 nan 8.230 nan 0.000 0.425 159 R N 3.092 123.649 120.500 0.095 0.000 2.694 159 R HA 0.395 4.505 4.340 -0.383 0.000 0.268 159 R C -0.600 175.754 176.300 0.089 0.000 1.061 159 R CA -0.317 55.831 56.100 0.079 0.000 1.133 159 R CB 0.737 31.065 30.300 0.046 0.000 1.020 159 R HN 0.497 nan 8.270 nan 0.000 0.475 160 L N 1.952 123.228 121.223 0.089 0.000 2.317 160 L HA 0.257 4.367 4.340 -0.383 0.000 0.281 160 L C 0.062 177.004 176.870 0.119 0.000 1.024 160 L CA -0.837 54.069 54.840 0.110 0.000 0.810 160 L CB 1.408 43.536 42.059 0.115 0.000 1.240 160 L HN 0.640 nan 8.230 nan 0.000 0.427 161 H N 5.129 124.230 119.070 0.053 0.000 2.897 161 H HA 0.041 4.367 4.556 -0.384 0.000 0.347 161 H C -1.786 173.567 175.328 0.042 0.000 1.068 161 H CA -0.529 55.544 56.048 0.041 0.000 1.426 161 H CB 1.195 30.978 29.762 0.035 0.000 1.410 161 H HN 0.326 nan 8.280 nan 0.000 0.597 162 P HA -0.184 nan 4.420 nan 0.000 0.217 162 P C 1.103 178.487 177.300 0.140 0.000 1.148 162 P CA 1.901 64.991 63.100 -0.018 0.000 0.834 162 P CB 0.212 31.835 31.700 -0.128 0.000 0.783 163 T N -1.800 112.984 114.554 0.383 0.000 2.915 163 T HA -0.054 4.066 4.350 -0.383 0.000 0.269 163 T C 1.716 176.484 174.700 0.114 0.000 1.071 163 T CA 1.492 63.735 62.100 0.239 0.000 1.132 163 T CB -0.497 68.491 68.868 0.199 0.000 0.878 163 T HN 0.116 nan 8.240 nan 0.000 0.479 164 S N 0.783 116.558 115.700 0.125 0.000 2.517 164 S HA 0.085 4.325 4.470 -0.383 0.000 0.214 164 S C 1.969 176.589 174.600 0.033 0.000 0.991 164 S CA -0.063 58.152 58.200 0.024 0.000 0.906 164 S CB 0.034 63.269 63.200 0.058 0.000 0.789 164 S HN 0.504 nan 8.310 nan 0.000 0.513 165 Q N 1.281 121.146 119.800 0.108 0.000 2.084 165 Q HA -0.075 4.035 4.340 -0.383 0.000 0.202 165 Q C -0.814 175.245 176.000 0.098 0.000 0.978 165 Q CA 1.487 57.387 55.803 0.162 0.000 0.844 165 Q CB -1.258 27.552 28.738 0.120 0.000 0.898 165 Q HN 0.390 nan 8.270 nan 0.000 0.426 166 P HA -0.196 nan 4.420 nan 0.000 0.218 166 P C 1.154 178.382 177.300 -0.121 0.000 1.146 166 P CA 0.902 64.019 63.100 0.028 0.000 0.813 166 P CB -0.014 31.741 31.700 0.091 0.000 0.778 167 L N -1.543 119.378 121.223 -0.505 0.000 2.079 167 L HA -0.110 4.000 4.340 -0.383 0.000 0.210 167 L C 1.334 177.683 176.870 -0.869 0.000 1.081 167 L CA 1.889 55.990 54.840 -1.231 0.000 0.752 167 L CB -1.103 40.041 42.059 -1.525 0.000 0.896 167 L HN -0.108 nan 8.230 nan 0.000 0.433 168 F N 0.016 119.902 119.950 -0.106 0.000 2.660 168 F HA 0.464 4.761 4.527 -0.383 0.000 0.297 168 F C 1.178 177.182 175.800 0.340 0.000 1.132 168 F CA -0.194 57.886 58.000 0.134 0.000 1.372 168 F CB -1.173 37.965 39.000 0.231 0.000 1.003 168 F HN 0.022 nan 8.300 nan 0.000 0.524 169 A N 1.026 124.042 122.820 0.327 0.000 2.386 169 A HA 0.559 4.649 4.320 -0.383 0.000 0.248 169 A C -0.410 177.411 177.584 0.396 0.000 1.082 169 A CA 0.023 52.219 52.037 0.265 0.000 0.789 169 A CB 0.016 19.098 19.000 0.137 0.000 1.025 169 A HN 0.378 nan 8.150 nan 0.000 0.490 170 F N -1.632 118.413 119.950 0.157 0.000 2.686 170 F HA 0.674 4.972 4.527 -0.382 0.000 0.311 170 F C -0.636 175.254 175.800 0.151 0.000 1.128 170 F CA -1.104 57.000 58.000 0.173 0.000 0.946 170 F CB 1.005 40.134 39.000 0.215 0.000 1.336 170 F HN 0.555 nan 8.300 nan 0.000 0.457 171 E N 1.489 121.874 120.200 0.308 0.000 2.301 171 E HA 0.144 4.264 4.350 -0.383 0.000 0.275 171 E C -1.708 175.106 176.600 0.356 0.000 1.030 171 E CA -0.626 55.885 56.400 0.186 0.000 0.852 171 E CB 1.855 31.645 29.700 0.150 0.000 1.060 171 E HN 0.665 nan 8.360 nan 0.000 0.401 172 W N 3.782 125.078 121.300 -0.006 0.000 2.830 172 W HA 0.382 4.812 4.660 -0.383 0.000 0.335 172 W C -1.347 175.179 176.519 0.011 0.000 1.043 172 W CA -0.736 56.636 57.345 0.045 0.000 1.239 172 W CB 1.382 30.838 29.460 -0.008 0.000 1.378 172 W HN 0.465 nan 8.180 nan 0.000 0.456 173 R N 3.713 123.671 120.500 -0.903 0.000 2.562 173 R HA 0.389 4.499 4.340 -0.383 0.000 0.298 173 R C -1.060 174.710 176.300 -0.884 0.000 0.961 173 R CA -0.502 55.185 56.100 -0.687 0.000 0.881 173 R CB 1.614 31.676 30.300 -0.397 0.000 1.159 173 R HN 0.261 nan 8.270 nan 0.000 0.450 174 D N 2.063 122.182 120.400 -0.469 0.000 2.855 174 D HA 0.340 4.750 4.640 -0.383 0.000 0.241 174 D C -1.805 174.413 176.300 -0.136 0.000 1.277 174 D CA -1.970 51.868 54.000 -0.271 0.000 0.918 174 D CB 1.922 42.674 40.800 -0.079 0.000 1.462 174 D HN 0.193 nan 8.370 nan 0.000 0.559 175 P HA -0.079 nan 4.420 nan 0.000 0.217 175 P C -0.456 176.820 177.300 -0.040 0.000 1.151 175 P CA 1.009 64.068 63.100 -0.069 0.000 0.849 175 P CB 0.370 32.036 31.700 -0.057 0.000 0.787 176 E N -1.212 118.976 120.200 -0.021 0.000 2.302 176 E HA 0.392 4.512 4.350 -0.383 0.000 0.263 176 E C -0.845 175.760 176.600 0.009 0.000 0.897 176 E CA -0.805 55.591 56.400 -0.007 0.000 0.809 176 E CB 0.367 30.065 29.700 -0.002 0.000 1.270 176 E HN -0.069 nan 8.360 nan 0.000 0.410 177 M N 3.302 122.906 119.600 0.006 0.000 3.936 177 M HA -0.239 4.011 4.480 -0.383 0.000 0.158 177 M C -0.620 175.701 176.300 0.036 0.000 1.514 177 M CA 1.389 56.699 55.300 0.016 0.000 1.063 177 M CB -0.933 31.676 32.600 0.014 0.000 1.338 177 M HN 0.715 nan 8.290 nan 0.000 0.304 178 G N 3.107 111.934 108.800 0.044 0.000 3.453 178 G HA2 0.610 4.340 3.960 -0.383 0.000 0.165 178 G HA3 0.610 4.340 3.960 -0.383 0.000 0.165 178 G C -1.070 173.882 174.900 0.087 0.000 1.220 178 G CA -0.198 44.958 45.100 0.092 0.000 1.305 178 G HN 0.536 nan 8.290 nan 0.000 0.695 179 I N 1.008 121.659 120.570 0.135 0.000 2.793 179 I HA 0.430 4.369 4.170 -0.383 0.000 0.313 179 I C 1.367 177.505 176.117 0.036 0.000 0.998 179 I CA -0.245 61.118 61.300 0.106 0.000 1.140 179 I CB 2.205 40.340 38.000 0.225 0.000 1.327 179 I HN 0.447 nan 8.210 nan 0.000 0.491 180 S N 0.154 115.861 115.700 0.012 0.000 2.559 180 S HA 0.568 4.808 4.470 -0.383 0.000 0.226 180 S C 0.566 175.154 174.600 -0.019 0.000 1.000 180 S CA 0.285 58.478 58.200 -0.012 0.000 0.948 180 S CB 0.307 63.499 63.200 -0.013 0.000 0.870 180 S HN 0.861 nan 8.310 nan 0.000 0.497 181 G N 0.685 109.478 108.800 -0.013 0.000 3.331 181 G HA2 0.332 4.062 3.960 -0.383 0.000 0.153 181 G HA3 0.332 4.062 3.960 -0.383 0.000 0.153 181 G C -1.442 173.441 174.900 -0.029 0.000 1.216 181 G CA -0.568 44.521 45.100 -0.020 0.000 1.426 181 G HN 0.334 nan 8.290 nan 0.000 0.705 182 Q N -0.089 119.674 119.800 -0.063 0.000 2.193 182 Q HA 0.774 4.883 4.340 -0.383 0.000 0.246 182 Q C -0.879 174.965 176.000 -0.260 0.000 0.959 182 Q CA -0.289 55.427 55.803 -0.144 0.000 0.904 182 Q CB 2.183 30.869 28.738 -0.087 0.000 1.238 182 Q HN 0.365 nan 8.270 nan 0.000 0.469 183 L N -0.210 120.685 121.223 -0.547 0.000 2.376 183 L HA 0.733 4.843 4.340 -0.383 0.000 0.258 183 L C -0.426 176.039 176.870 -0.676 0.000 1.013 183 L CA -0.691 53.761 54.840 -0.647 0.000 0.822 183 L CB 2.574 44.099 42.059 -0.890 0.000 1.388 183 L HN 0.594 nan 8.230 nan 0.000 0.413 184 T N -0.888 113.403 114.554 -0.439 0.000 2.792 184 T HA 0.548 4.668 4.350 -0.383 0.000 0.303 184 T C -2.042 172.486 174.700 -0.286 0.000 1.310 184 T CA -0.409 61.555 62.100 -0.226 0.000 1.007 184 T CB 1.048 69.928 68.868 0.020 0.000 1.335 184 T HN 0.380 nan 8.240 nan 0.000 0.504 185 W N 1.316 122.690 121.300 0.123 0.000 2.381 185 W HA 0.449 4.881 4.660 -0.380 0.000 0.329 185 W C 1.522 178.045 176.519 0.007 0.000 1.157 185 W CA -0.361 57.004 57.345 0.033 0.000 1.240 185 W CB 0.715 30.173 29.460 -0.003 0.000 1.199 185 W HN 0.756 nan 8.180 nan 0.000 0.579 186 T N -1.531 113.127 114.554 0.173 0.000 3.069 186 T HA 0.326 4.446 4.350 -0.383 0.000 0.252 186 T C 0.520 175.286 174.700 0.111 0.000 1.053 186 T CA -0.238 61.920 62.100 0.097 0.000 0.964 186 T CB 0.064 68.948 68.868 0.026 0.000 1.005 186 T HN 0.185 nan 8.240 nan 0.000 0.532 187 R N 0.371 120.969 120.500 0.164 0.000 2.888 187 R HA 0.536 4.646 4.340 -0.383 0.000 0.266 187 R C -1.000 175.372 176.300 0.120 0.000 1.020 187 R CA -1.454 54.744 56.100 0.163 0.000 0.963 187 R CB 0.873 31.302 30.300 0.215 0.000 1.197 187 R HN 0.186 nan 8.270 nan 0.000 0.481 188 L N 4.945 126.229 121.223 0.102 0.000 2.584 188 L HA 0.114 4.224 4.340 -0.383 0.000 0.272 188 L C -2.051 174.765 176.870 -0.090 0.000 1.195 188 L CA -0.366 54.444 54.840 -0.051 0.000 0.920 188 L CB 0.054 42.127 42.059 0.023 0.000 1.173 188 L HN 0.393 nan 8.230 nan 0.000 0.489 189 P HA 0.190 nan 4.420 nan 0.000 0.283 189 P C -1.335 175.758 177.300 -0.345 0.000 1.271 189 P CA -0.762 61.983 63.100 -0.593 0.000 0.841 189 P CB 0.960 31.922 31.700 -1.229 0.000 1.122 190 Q N -0.230 119.361 119.800 -0.350 0.000 2.354 190 Q HA 0.333 4.443 4.340 -0.383 0.000 0.244 190 Q C 1.387 177.315 176.000 -0.121 0.000 0.969 190 Q CA 0.789 56.507 55.803 -0.141 0.000 0.885 190 Q CB 0.052 28.666 28.738 -0.208 0.000 1.241 190 Q HN 0.937 nan 8.270 nan 0.000 0.461 191 G N 1.425 110.211 108.800 -0.022 0.000 2.205 191 G HA2 -0.308 3.422 3.960 -0.383 0.000 0.261 191 G HA3 -0.308 3.422 3.960 -0.383 0.000 0.261 191 G C -0.247 174.708 174.900 0.092 0.000 0.980 191 G CA 0.197 45.306 45.100 0.016 0.000 0.632 191 G HN 0.512 nan 8.290 nan 0.000 0.533 192 F N 3.092 122.974 119.950 -0.112 0.000 2.445 192 F HA 0.499 4.797 4.527 -0.381 0.000 0.359 192 F C 1.806 177.557 175.800 -0.081 0.000 1.101 192 F CA -1.011 56.955 58.000 -0.057 0.000 1.177 192 F CB 0.849 39.759 39.000 -0.150 0.000 1.110 192 F HN 0.253 nan 8.300 nan 0.000 0.522 193 K N 2.833 122.993 120.400 -0.401 0.000 2.173 193 K HA -0.237 3.853 4.320 -0.383 0.000 0.207 193 K C 0.437 176.628 176.600 -0.680 0.000 1.046 193 K CA 2.068 58.082 56.287 -0.455 0.000 0.929 193 K CB -0.260 32.081 32.500 -0.264 0.000 0.720 193 K HN 0.501 nan 8.250 nan 0.000 0.453 194 N N 0.329 118.230 118.700 -1.332 0.000 2.280 194 N HA 0.077 4.587 4.740 -0.383 0.000 0.192 194 N C 0.825 175.962 175.510 -0.622 0.000 1.109 194 N CA 0.264 52.797 53.050 -0.861 0.000 0.855 194 N CB 0.618 38.683 38.487 -0.702 0.000 0.974 194 N HN 0.197 nan 8.380 nan 0.000 0.482 195 S N 1.605 116.892 115.700 -0.687 0.000 2.359 195 S HA -0.056 4.184 4.470 -0.383 0.000 0.224 195 S C -0.651 173.503 174.600 -0.743 0.000 1.035 195 S CA 1.145 58.894 58.200 -0.752 0.000 1.018 195 S CB -0.855 61.625 63.200 -1.199 0.000 0.876 195 S HN 0.307 nan 8.310 nan 0.000 0.448 196 P HA -0.058 nan 4.420 nan 0.000 0.215 196 P C 1.489 178.746 177.300 -0.072 0.000 1.157 196 P CA 1.377 64.410 63.100 -0.112 0.000 0.868 196 P CB -0.249 31.404 31.700 -0.077 0.000 0.788 197 T N -0.398 114.072 114.554 -0.140 0.000 2.777 197 T HA -0.074 4.046 4.350 -0.383 0.000 0.266 197 T C 1.750 176.415 174.700 -0.058 0.000 1.040 197 T CA 1.065 63.105 62.100 -0.099 0.000 1.141 197 T CB -0.929 67.861 68.868 -0.129 0.000 0.868 197 T HN 0.033 nan 8.240 nan 0.000 0.444 198 L N -0.204 120.972 121.223 -0.079 0.000 2.083 198 L HA -0.014 4.096 4.340 -0.383 0.000 0.209 198 L C 2.229 179.100 176.870 0.003 0.000 1.083 198 L CA 1.206 56.028 54.840 -0.029 0.000 0.752 198 L CB -0.491 41.561 42.059 -0.012 0.000 0.899 198 L HN 0.217 nan 8.230 nan 0.000 0.433 199 F N 1.129 121.034 119.950 -0.075 0.000 2.128 199 F HA -0.226 4.071 4.527 -0.384 0.000 0.295 199 F C 2.195 178.010 175.800 0.024 0.000 1.100 199 F CA 1.875 59.892 58.000 0.028 0.000 1.260 199 F CB -0.161 38.931 39.000 0.153 0.000 1.009 199 F HN 0.074 nan 8.300 nan 0.000 0.476 200 D N 0.005 120.457 120.400 0.088 0.000 2.123 200 D HA -0.211 4.199 4.640 -0.383 0.000 0.196 200 D C 2.044 178.351 176.300 0.012 0.000 0.992 200 D CA 1.866 55.886 54.000 0.033 0.000 0.833 200 D CB -0.101 40.743 40.800 0.073 0.000 0.954 200 D HN 0.494 nan 8.370 nan 0.000 0.455 201 E N -0.188 120.013 120.200 0.001 0.000 2.072 201 E HA -0.128 3.992 4.350 -0.383 0.000 0.191 201 E C 2.166 178.748 176.600 -0.030 0.000 0.985 201 E CA 0.851 57.261 56.400 0.017 0.000 0.801 201 E CB -0.157 29.539 29.700 -0.007 0.000 0.750 201 E HN 0.337 nan 8.360 nan 0.000 0.452 202 A N 1.400 124.148 122.820 -0.121 0.000 1.902 202 A HA -0.166 3.924 4.320 -0.383 0.000 0.217 202 A C 2.180 179.651 177.584 -0.187 0.000 1.181 202 A CA 1.054 53.014 52.037 -0.128 0.000 0.623 202 A CB -0.498 18.421 19.000 -0.134 0.000 0.818 202 A HN 0.212 nan 8.150 nan 0.000 0.443 203 L N -1.087 119.876 121.223 -0.432 0.000 2.141 203 L HA -0.117 3.993 4.340 -0.383 0.000 0.209 203 L C 2.284 178.971 176.870 -0.305 0.000 1.094 203 L CA 1.896 56.426 54.840 -0.517 0.000 0.763 203 L CB -0.732 40.840 42.059 -0.812 0.000 0.908 203 L HN 0.496 nan 8.230 nan 0.000 0.437 204 H N -0.056 118.901 119.070 -0.188 0.000 2.387 204 H HA -0.073 4.252 4.556 -0.385 0.000 0.299 204 H C 2.341 177.632 175.328 -0.060 0.000 1.090 204 H CA 1.721 57.709 56.048 -0.099 0.000 1.332 204 H CB 0.198 29.918 29.762 -0.069 0.000 1.386 204 H HN 0.383 nan 8.280 nan 0.000 0.516 205 R N 0.219 120.755 120.500 0.061 0.000 2.075 205 R HA -0.097 4.012 4.340 -0.383 0.000 0.232 205 R C 1.710 178.032 176.300 0.037 0.000 1.126 205 R CA 1.260 57.388 56.100 0.045 0.000 0.963 205 R CB 0.009 30.327 30.300 0.030 0.000 0.858 205 R HN 0.259 nan 8.270 nan 0.000 0.435 206 D N 0.435 120.843 120.400 0.013 0.000 2.269 206 D HA -0.046 4.363 4.640 -0.383 0.000 0.208 206 D C 1.412 177.727 176.300 0.025 0.000 0.963 206 D CA 0.938 54.963 54.000 0.041 0.000 0.864 206 D CB 0.234 41.101 40.800 0.112 0.000 0.936 206 D HN 0.194 nan 8.370 nan 0.000 0.505 207 L N -0.153 121.058 121.223 -0.019 0.000 2.728 207 L HA 0.303 4.413 4.340 -0.383 0.000 0.238 207 L C 2.044 178.986 176.870 0.121 0.000 1.143 207 L CA -0.154 54.692 54.840 0.010 0.000 0.937 207 L CB 0.238 42.215 42.059 -0.137 0.000 1.225 207 L HN -0.114 nan 8.230 nan 0.000 0.507 208 A N 0.746 123.627 122.820 0.103 0.000 1.883 208 A HA -0.293 3.797 4.320 -0.383 0.000 0.217 208 A C 1.934 179.593 177.584 0.125 0.000 1.186 208 A CA 2.351 54.456 52.037 0.114 0.000 0.624 208 A CB -0.456 18.595 19.000 0.083 0.000 0.822 208 A HN 0.423 nan 8.150 nan 0.000 0.444 209 D N -1.475 118.999 120.400 0.123 0.000 2.123 209 D HA -0.194 4.216 4.640 -0.383 0.000 0.196 209 D C 1.668 178.064 176.300 0.159 0.000 0.992 209 D CA 1.591 55.659 54.000 0.114 0.000 0.833 209 D CB -0.295 40.568 40.800 0.105 0.000 0.954 209 D HN 0.392 nan 8.370 nan 0.000 0.455 210 F N 1.170 121.169 119.950 0.081 0.000 2.126 210 F HA -0.130 4.167 4.527 -0.383 0.000 0.299 210 F C 2.269 178.186 175.800 0.195 0.000 1.096 210 F CA 1.567 59.660 58.000 0.156 0.000 1.255 210 F CB -0.164 38.876 39.000 0.066 0.000 0.997 210 F HN -0.139 nan 8.300 nan 0.000 0.479 211 R N 0.306 120.971 120.500 0.275 0.000 2.081 211 R HA -0.147 3.963 4.340 -0.383 0.000 0.235 211 R C 2.328 178.638 176.300 0.016 0.000 1.131 211 R CA 1.976 58.163 56.100 0.145 0.000 0.960 211 R CB -0.586 29.816 30.300 0.169 0.000 0.856 211 R HN 0.391 nan 8.270 nan 0.000 0.436 212 I N 0.833 121.413 120.570 0.017 0.000 2.315 212 I HA -0.245 3.695 4.170 -0.383 0.000 0.248 212 I C 1.839 177.891 176.117 -0.109 0.000 1.117 212 I CA 1.118 62.402 61.300 -0.026 0.000 1.404 212 I CB -0.116 37.881 38.000 -0.005 0.000 1.071 212 I HN 0.162 nan 8.210 nan 0.000 0.419 213 Q N -0.175 119.517 119.800 -0.181 0.000 2.444 213 Q HA 0.032 4.142 4.340 -0.383 0.000 0.206 213 Q C 0.071 175.598 176.000 -0.789 0.000 0.948 213 Q CA 0.857 56.417 55.803 -0.405 0.000 0.946 213 Q CB -0.001 28.500 28.738 -0.397 0.000 1.027 213 Q HN 0.610 nan 8.270 nan 0.000 0.513 214 H N -0.934 117.948 119.070 -0.312 0.000 2.439 214 H HA 0.207 4.533 4.556 -0.383 0.000 0.228 214 H C -1.858 173.374 175.328 -0.159 0.000 1.423 214 H CA -1.542 54.325 56.048 -0.300 0.000 1.386 214 H CB 1.216 30.626 29.762 -0.587 0.000 1.641 214 H HN -0.019 nan 8.280 nan 0.000 0.508 215 P HA -0.136 nan 4.420 nan 0.000 0.216 215 P C 0.794 178.121 177.300 0.046 0.000 1.150 215 P CA 1.291 64.390 63.100 -0.002 0.000 0.837 215 P CB 0.405 32.094 31.700 -0.018 0.000 0.786 216 D N -1.531 118.909 120.400 0.067 0.000 2.363 216 D HA 0.040 4.450 4.640 -0.383 0.000 0.226 216 D C 0.440 176.882 176.300 0.236 0.000 1.020 216 D CA 0.517 54.603 54.000 0.143 0.000 0.892 216 D CB -0.244 40.613 40.800 0.095 0.000 0.900 216 D HN 0.180 nan 8.370 nan 0.000 0.531 217 L N 0.805 122.118 121.223 0.151 0.000 2.334 217 L HA 0.365 4.475 4.340 -0.383 0.000 0.275 217 L C -0.239 176.669 176.870 0.063 0.000 1.036 217 L CA -0.893 54.040 54.840 0.156 0.000 0.807 217 L CB 1.870 44.008 42.059 0.132 0.000 1.231 217 L HN -0.166 nan 8.230 nan 0.000 0.438 218 I N 3.703 124.279 120.570 0.010 0.000 2.354 218 I HA 0.340 4.280 4.170 -0.383 0.000 0.292 218 I C -0.527 175.598 176.117 0.013 0.000 0.989 218 I CA -0.474 60.788 61.300 -0.064 0.000 1.188 218 I CB 1.686 39.566 38.000 -0.201 0.000 1.342 218 I HN 0.315 nan 8.210 nan 0.000 0.457 219 L N 8.101 129.341 121.223 0.027 0.000 2.372 219 L HA 0.536 4.645 4.340 -0.383 0.000 0.273 219 L C -1.339 175.529 176.870 -0.004 0.000 0.989 219 L CA -0.395 54.456 54.840 0.018 0.000 0.841 219 L CB 1.355 43.464 42.059 0.084 0.000 1.225 219 L HN 0.271 nan 8.230 nan 0.000 0.414 220 L N 4.605 125.801 121.223 -0.045 0.000 2.295 220 L HA 0.566 4.676 4.340 -0.383 0.000 0.285 220 L C -0.116 176.791 176.870 0.062 0.000 1.035 220 L CA 0.105 54.957 54.840 0.021 0.000 0.806 220 L CB 1.615 43.681 42.059 0.013 0.000 1.214 220 L HN 0.608 nan 8.230 nan 0.000 0.426 221 Q N 2.699 122.559 119.800 0.101 0.000 2.333 221 Q HA 0.354 4.464 4.340 -0.383 0.000 0.268 221 Q C -1.636 174.490 176.000 0.210 0.000 1.007 221 Q CA -0.533 55.308 55.803 0.062 0.000 0.810 221 Q CB 2.373 30.970 28.738 -0.234 0.000 1.264 221 Q HN 0.483 nan 8.270 nan 0.000 0.452 222 Y N 4.441 124.795 120.300 0.091 0.000 2.681 222 Y HA 0.249 4.588 4.550 -0.353 0.000 0.347 222 Y C 0.254 176.189 175.900 0.059 0.000 1.029 222 Y CA -0.365 57.770 58.100 0.059 0.000 1.279 222 Y CB -0.096 38.352 38.460 -0.020 0.000 1.096 222 Y HN 0.654 nan 8.280 nan 0.000 0.580 223 V N 1.103 120.940 119.914 -0.127 0.000 0.686 223 V HA -0.518 3.372 4.120 -0.383 0.000 0.092 223 V C 1.166 177.354 176.094 0.157 0.000 0.856 223 V CA 2.214 64.540 62.300 0.043 0.000 3.113 223 V CB -1.034 30.703 31.823 -0.142 0.000 0.236 223 V HN 0.786 nan 8.190 nan 0.000 0.173 224 D N 0.707 121.072 120.400 -0.059 0.000 2.368 224 D HA 0.168 4.578 4.640 -0.383 0.000 0.218 224 D C -0.082 176.212 176.300 -0.011 0.000 1.112 224 D CA 0.263 54.200 54.000 -0.106 0.000 0.834 224 D CB -0.176 40.391 40.800 -0.388 0.000 0.953 224 D HN 0.677 nan 8.370 nan 0.000 0.505 225 D N 1.118 121.569 120.400 0.086 0.000 2.392 225 D HA 0.306 4.716 4.640 -0.383 0.000 0.228 225 D C -0.012 176.479 176.300 0.319 0.000 1.074 225 D CA -0.327 53.780 54.000 0.179 0.000 0.838 225 D CB 1.764 42.644 40.800 0.133 0.000 1.067 225 D HN 0.147 nan 8.370 nan 0.000 0.511 226 L N 1.940 123.289 121.223 0.209 0.000 2.325 226 L HA 0.578 4.688 4.340 -0.383 0.000 0.278 226 L C -0.527 176.256 176.870 -0.145 0.000 1.023 226 L CA -1.166 53.708 54.840 0.058 0.000 0.811 226 L CB 1.795 43.809 42.059 -0.075 0.000 1.249 226 L HN 0.094 nan 8.230 nan 0.000 0.431 227 L N 3.630 124.634 121.223 -0.366 0.000 2.404 227 L HA 0.568 4.678 4.340 -0.383 0.000 0.272 227 L C -1.383 175.320 176.870 -0.278 0.000 0.980 227 L CA -0.335 54.154 54.840 -0.585 0.000 0.836 227 L CB 1.753 43.045 42.059 -1.279 0.000 1.238 227 L HN 0.459 nan 8.230 nan 0.000 0.408 228 L N 5.122 126.256 121.223 -0.148 0.000 2.307 228 L HA 0.929 5.039 4.340 -0.383 0.000 0.284 228 L C -0.511 176.415 176.870 0.094 0.000 1.023 228 L CA -0.085 54.742 54.840 -0.020 0.000 0.810 228 L CB 1.526 43.583 42.059 -0.003 0.000 1.231 228 L HN 0.784 nan 8.230 nan 0.000 0.423 229 A N 4.274 127.183 122.820 0.147 0.000 2.343 229 A HA 0.960 5.050 4.320 -0.383 0.000 0.316 229 A C -0.813 176.979 177.584 0.347 0.000 1.104 229 A CA 0.009 52.228 52.037 0.305 0.000 0.768 229 A CB 1.263 20.441 19.000 0.297 0.000 1.213 229 A HN 1.023 nan 8.150 nan 0.000 0.456 230 A N 0.895 123.920 122.820 0.342 0.000 2.435 230 A HA 0.770 4.860 4.320 -0.383 0.000 0.296 230 A C 0.974 178.643 177.584 0.141 0.000 1.147 230 A CA 0.227 52.431 52.037 0.279 0.000 0.775 230 A CB 0.590 19.683 19.000 0.156 0.000 1.340 230 A HN 1.425 nan 8.150 nan 0.000 0.427 231 T N -1.878 112.625 114.554 -0.085 0.000 3.035 231 T HA 0.231 4.351 4.350 -0.383 0.000 0.259 231 T C 0.801 175.546 174.700 0.074 0.000 1.078 231 T CA 1.035 63.062 62.100 -0.122 0.000 1.132 231 T CB -0.460 68.241 68.868 -0.278 0.000 0.900 231 T HN 1.495 nan 8.240 nan 0.000 0.480 232 S N -0.236 115.386 115.700 -0.130 0.000 2.570 232 S HA 0.468 4.708 4.470 -0.383 0.000 0.286 232 S C 0.654 174.635 174.600 -1.033 0.000 1.099 232 S CA -0.721 57.178 58.200 -0.503 0.000 0.913 232 S CB 2.552 65.576 63.200 -0.293 0.000 1.085 232 S HN 0.239 nan 8.310 nan 0.000 0.480 233 E N 0.244 119.258 120.200 -1.977 0.000 2.114 233 E HA -0.227 3.893 4.350 -0.383 0.000 0.199 233 E C 1.653 177.878 176.600 -0.626 0.000 1.008 233 E CA 1.629 56.991 56.400 -1.730 0.000 0.810 233 E CB -0.197 28.415 29.700 -1.814 0.000 0.739 233 E HN 0.646 nan 8.360 nan 0.000 0.456 234 L N 1.413 122.371 121.223 -0.442 0.000 2.056 234 L HA -0.158 3.952 4.340 -0.383 0.000 0.207 234 L C 1.665 178.465 176.870 -0.116 0.000 1.078 234 L CA 1.965 56.685 54.840 -0.199 0.000 0.749 234 L CB -0.354 41.614 42.059 -0.151 0.000 0.901 234 L HN 0.107 nan 8.230 nan 0.000 0.433 235 D N -1.298 119.015 120.400 -0.144 0.000 2.218 235 D HA -0.213 4.197 4.640 -0.383 0.000 0.204 235 D C 2.250 178.554 176.300 0.006 0.000 0.976 235 D CA 1.405 55.376 54.000 -0.049 0.000 0.853 235 D CB -0.255 40.514 40.800 -0.051 0.000 0.939 235 D HN 0.516 nan 8.370 nan 0.000 0.481 236 C N 0.661 119.946 119.300 -0.025 0.000 2.467 236 C HA -0.007 4.223 4.460 -0.383 0.000 0.279 236 C C 2.552 177.617 174.990 0.124 0.000 1.347 236 C CA 0.433 59.491 59.018 0.067 0.000 1.748 236 C CB -0.692 27.111 27.740 0.104 0.000 1.977 236 C HN 0.291 nan 8.230 nan 0.000 0.501 237 Q N -0.087 119.792 119.800 0.131 0.000 2.049 237 Q HA -0.195 3.914 4.340 -0.383 0.000 0.198 237 Q C 2.281 178.451 176.000 0.284 0.000 0.971 237 Q CA 1.578 57.573 55.803 0.320 0.000 0.833 237 Q CB -0.231 28.641 28.738 0.224 0.000 0.896 237 Q HN 0.737 nan 8.270 nan 0.000 0.434 238 Q N 0.069 119.957 119.800 0.147 0.000 2.079 238 Q HA -0.105 4.005 4.340 -0.383 0.000 0.200 238 Q C 2.207 178.289 176.000 0.136 0.000 0.974 238 Q CA 1.276 57.157 55.803 0.131 0.000 0.840 238 Q CB -0.317 28.473 28.738 0.085 0.000 0.898 238 Q HN 0.463 nan 8.270 nan 0.000 0.430 239 G N 0.397 109.263 108.800 0.109 0.000 2.421 239 G HA2 -0.263 3.467 3.960 -0.383 0.000 0.216 239 G HA3 -0.263 3.467 3.960 -0.383 0.000 0.216 239 G C 1.420 176.376 174.900 0.095 0.000 1.171 239 G CA 1.364 46.505 45.100 0.069 0.000 0.775 239 G HN 0.260 nan 8.290 nan 0.000 0.543 240 T N 0.640 115.263 114.554 0.115 0.000 2.720 240 T HA -0.105 4.015 4.350 -0.383 0.000 0.268 240 T C 2.488 177.218 174.700 0.050 0.000 1.037 240 T CA 1.247 63.381 62.100 0.057 0.000 1.144 240 T CB -0.153 68.733 68.868 0.030 0.000 0.864 240 T HN 0.259 nan 8.240 nan 0.000 0.444 241 R N 0.902 121.535 120.500 0.222 0.000 2.073 241 R HA -0.013 4.097 4.340 -0.383 0.000 0.234 241 R C 2.856 179.110 176.300 -0.076 0.000 1.134 241 R CA 1.407 57.557 56.100 0.082 0.000 0.952 241 R CB -0.564 29.955 30.300 0.366 0.000 0.850 241 R HN 0.376 nan 8.270 nan 0.000 0.433 242 A N 1.336 124.204 122.820 0.080 0.000 1.902 242 A HA -0.162 3.928 4.320 -0.383 0.000 0.217 242 A C 2.113 179.745 177.584 0.080 0.000 1.181 242 A CA 1.106 53.225 52.037 0.137 0.000 0.623 242 A CB -0.472 18.621 19.000 0.156 0.000 0.818 242 A HN 0.238 nan 8.150 nan 0.000 0.443 243 L N -0.493 120.708 121.223 -0.036 0.000 2.017 243 L HA -0.101 4.009 4.340 -0.383 0.000 0.208 243 L C 2.133 178.770 176.870 -0.387 0.000 1.073 243 L CA 1.569 56.161 54.840 -0.413 0.000 0.745 243 L CB -0.476 41.270 42.059 -0.523 0.000 0.894 243 L HN 0.260 nan 8.230 nan 0.000 0.432 244 L N -0.525 120.428 121.223 -0.451 0.000 2.046 244 L HA -0.211 3.899 4.340 -0.383 0.000 0.208 244 L C 2.639 179.266 176.870 -0.406 0.000 1.077 244 L CA 1.828 56.307 54.840 -0.602 0.000 0.747 244 L CB -1.432 40.018 42.059 -1.016 0.000 0.896 244 L HN 0.481 nan 8.230 nan 0.000 0.432 245 Q N -0.203 119.429 119.800 -0.280 0.000 2.050 245 Q HA -0.160 3.950 4.340 -0.383 0.000 0.202 245 Q C 2.085 178.100 176.000 0.026 0.000 0.980 245 Q CA 2.554 58.387 55.803 0.049 0.000 0.840 245 Q CB -0.299 28.565 28.738 0.210 0.000 0.898 245 Q HN 0.400 nan 8.270 nan 0.000 0.424 246 T N 0.985 115.536 114.554 -0.005 0.000 2.674 246 T HA -0.094 4.026 4.350 -0.383 0.000 0.265 246 T C 1.783 176.479 174.700 -0.007 0.000 1.039 246 T CA 1.402 63.514 62.100 0.019 0.000 1.150 246 T CB -0.365 68.519 68.868 0.027 0.000 0.864 246 T HN 0.221 nan 8.240 nan 0.000 0.427 247 L N 0.703 121.872 121.223 -0.091 0.000 2.013 247 L HA -0.099 4.011 4.340 -0.383 0.000 0.212 247 L C 3.012 179.915 176.870 0.054 0.000 1.073 247 L CA 1.564 56.397 54.840 -0.011 0.000 0.753 247 L CB -1.084 40.894 42.059 -0.134 0.000 0.890 247 L HN 0.385 nan 8.230 nan 0.000 0.432 248 G N -0.216 108.568 108.800 -0.027 0.000 2.421 248 G HA2 -0.271 3.459 3.960 -0.383 0.000 0.216 248 G HA3 -0.271 3.459 3.960 -0.383 0.000 0.216 248 G C 1.373 176.288 174.900 0.025 0.000 1.171 248 G CA 0.810 45.908 45.100 -0.004 0.000 0.775 248 G HN 0.339 nan 8.290 nan 0.000 0.543 249 N N 0.593 119.317 118.700 0.039 0.000 2.166 249 N HA -0.038 4.472 4.740 -0.383 0.000 0.186 249 N C 2.216 177.744 175.510 0.031 0.000 1.019 249 N CA 0.677 53.752 53.050 0.042 0.000 0.856 249 N CB -0.316 38.205 38.487 0.058 0.000 0.993 249 N HN 0.297 nan 8.380 nan 0.000 0.426 250 L N -0.476 120.779 121.223 0.054 0.000 2.291 250 L HA 0.030 4.140 4.340 -0.383 0.000 0.214 250 L C 1.386 178.181 176.870 -0.125 0.000 1.120 250 L CA 0.826 55.692 54.840 0.042 0.000 0.799 250 L CB -0.229 41.960 42.059 0.218 0.000 0.925 250 L HN 0.319 nan 8.230 nan 0.000 0.446 251 G N -2.239 106.491 108.800 -0.116 0.000 2.175 251 G HA2 -0.234 3.496 3.960 -0.383 0.000 0.182 251 G HA3 -0.234 3.496 3.960 -0.383 0.000 0.182 251 G C -0.106 174.635 174.900 -0.265 0.000 1.003 251 G CA -0.639 44.339 45.100 -0.203 0.000 0.666 251 G HN 0.144 nan 8.290 nan 0.000 0.506 252 Y N 0.543 120.854 120.300 0.019 0.000 2.374 252 Y HA 0.834 5.155 4.550 -0.382 0.000 0.322 252 Y C 1.016 176.914 175.900 -0.003 0.000 1.275 252 Y CA -0.633 57.488 58.100 0.034 0.000 1.307 252 Y CB 0.799 39.277 38.460 0.031 0.000 1.282 252 Y HN -0.018 nan 8.280 nan 0.000 0.509 253 R N 0.926 121.531 120.500 0.176 0.000 2.538 253 R HA 0.698 4.808 4.340 -0.383 0.000 0.292 253 R C -1.192 175.152 176.300 0.072 0.000 1.008 253 R CA -1.071 55.082 56.100 0.087 0.000 0.896 253 R CB 1.779 32.138 30.300 0.099 0.000 1.187 253 R HN 0.763 nan 8.270 nan 0.000 0.440 254 A N 1.313 124.150 122.820 0.029 0.000 2.306 254 A HA 0.451 4.541 4.320 -0.383 0.000 0.330 254 A C -0.013 177.739 177.584 0.280 0.000 1.146 254 A CA -0.451 51.634 52.037 0.079 0.000 0.827 254 A CB 1.289 20.253 19.000 -0.060 0.000 1.178 254 A HN 0.547 nan 8.150 nan 0.000 0.490 255 S N 1.160 116.997 115.700 0.228 0.000 2.430 255 S HA 0.380 4.620 4.470 -0.383 0.000 0.282 255 S C 1.245 175.994 174.600 0.248 0.000 1.186 255 S CA -0.060 58.263 58.200 0.205 0.000 1.060 255 S CB 0.211 63.464 63.200 0.088 0.000 0.966 255 S HN 1.255 nan 8.310 nan 0.000 0.501 256 A N 5.628 128.562 122.820 0.190 0.000 1.930 256 A HA -0.039 4.050 4.320 -0.383 0.000 0.217 256 A C 2.048 179.506 177.584 -0.210 0.000 1.175 256 A CA 1.727 53.591 52.037 -0.288 0.000 0.627 256 A CB -0.600 18.070 19.000 -0.549 0.000 0.815 256 A HN 0.795 nan 8.150 nan 0.000 0.443 257 K N 0.382 120.729 120.400 -0.089 0.000 2.063 257 K HA -0.145 3.944 4.320 -0.383 0.000 0.208 257 K C 1.678 178.247 176.600 -0.052 0.000 1.048 257 K CA 2.121 58.367 56.287 -0.069 0.000 0.928 257 K CB -0.175 32.307 32.500 -0.031 0.000 0.713 257 K HN 0.508 nan 8.250 nan 0.000 0.442 258 K N -0.200 120.187 120.400 -0.021 0.000 2.356 258 K HA 0.242 4.332 4.320 -0.383 0.000 0.195 258 K C 0.244 176.842 176.600 -0.003 0.000 1.037 258 K CA 0.289 56.571 56.287 -0.008 0.000 1.014 258 K CB 0.340 32.844 32.500 0.007 0.000 0.815 258 K HN 0.156 nan 8.250 nan 0.000 0.507 259 A N 2.324 125.147 122.820 0.004 0.000 2.584 259 A HA -0.107 3.983 4.320 -0.383 0.000 0.239 259 A C -0.333 177.225 177.584 -0.043 0.000 1.043 259 A CA 0.603 52.651 52.037 0.017 0.000 0.756 259 A CB -0.037 18.995 19.000 0.053 0.000 0.963 259 A HN 0.282 nan 8.150 nan 0.000 0.511 260 Q N 1.956 121.736 119.800 -0.033 0.000 2.508 260 Q HA 0.440 4.550 4.340 -0.383 0.000 0.247 260 Q C -1.084 174.873 176.000 -0.073 0.000 1.047 260 Q CA 0.029 55.808 55.803 -0.041 0.000 0.783 260 Q CB 1.279 30.016 28.738 -0.002 0.000 1.172 260 Q HN 0.735 nan 8.270 nan 0.000 0.515 261 I N 1.003 121.483 120.570 -0.149 0.000 2.342 261 I HA 0.155 4.095 4.170 -0.383 0.000 0.291 261 I C 0.201 176.260 176.117 -0.097 0.000 1.010 261 I CA -0.748 60.403 61.300 -0.247 0.000 1.308 261 I CB 1.293 38.907 38.000 -0.643 0.000 1.400 261 I HN 0.710 nan 8.210 nan 0.000 0.488 262 C N 4.813 124.109 119.300 -0.006 0.000 3.112 262 C HA -0.176 4.054 4.460 -0.383 0.000 0.265 262 C C 0.527 175.652 174.990 0.226 0.000 1.283 262 C CA 0.379 59.502 59.018 0.175 0.000 2.378 262 C CB -2.739 25.125 27.740 0.207 0.000 1.500 262 C HN 0.739 nan 8.230 nan 0.000 0.483 263 Q N 0.039 119.917 119.800 0.131 0.000 2.348 263 Q HA 0.427 4.537 4.340 -0.383 0.000 0.271 263 Q C 0.940 176.863 176.000 -0.128 0.000 1.067 263 Q CA -0.752 55.073 55.803 0.037 0.000 0.839 263 Q CB 1.379 30.139 28.738 0.037 0.000 1.354 263 Q HN 0.709 nan 8.270 nan 0.000 0.447 264 K N 0.032 120.250 120.400 -0.305 0.000 2.404 264 K HA 0.082 4.172 4.320 -0.383 0.000 0.194 264 K C 0.149 176.632 176.600 -0.196 0.000 1.023 264 K CA 0.286 56.255 56.287 -0.529 0.000 1.094 264 K CB 0.688 32.778 32.500 -0.684 0.000 0.841 264 K HN 0.449 nan 8.250 nan 0.000 0.523 265 Q N 1.459 121.237 119.800 -0.037 0.000 2.271 265 Q HA 0.356 4.466 4.340 -0.383 0.000 0.268 265 Q C -1.576 174.473 176.000 0.082 0.000 1.021 265 Q CA -0.842 54.992 55.803 0.052 0.000 0.802 265 Q CB 2.363 31.099 28.738 -0.003 0.000 1.282 265 Q HN 0.174 nan 8.270 nan 0.000 0.431 266 V N -0.193 119.784 119.914 0.105 0.000 3.188 266 V HA 0.659 4.549 4.120 -0.383 0.000 0.305 266 V C -1.492 174.634 176.094 0.054 0.000 1.232 266 V CA -1.133 61.209 62.300 0.070 0.000 1.043 266 V CB 2.228 34.096 31.823 0.075 0.000 1.068 266 V HN 0.722 nan 8.190 nan 0.000 0.439 267 K N 1.701 122.136 120.400 0.058 0.000 2.240 267 K HA 0.623 4.713 4.320 -0.383 0.000 0.271 267 K C -1.909 174.775 176.600 0.140 0.000 1.018 267 K CA -0.460 55.868 56.287 0.068 0.000 0.874 267 K CB 1.501 34.021 32.500 0.033 0.000 1.098 267 K HN 0.781 nan 8.250 nan 0.000 0.458 268 Y N 3.341 123.624 120.300 -0.027 0.000 2.362 268 Y HA 0.171 4.501 4.550 -0.368 0.000 0.326 268 Y C -0.193 175.708 175.900 0.002 0.000 1.083 268 Y CA -1.033 57.042 58.100 -0.042 0.000 1.073 268 Y CB 0.731 39.129 38.460 -0.103 0.000 1.211 268 Y HN 0.610 nan 8.280 nan 0.000 0.433 269 L N 6.378 127.316 121.223 -0.474 0.000 3.742 269 L HA -0.329 3.781 4.340 -0.383 0.000 0.431 269 L C 1.144 177.909 176.870 -0.174 0.000 1.220 269 L CA 1.227 55.807 54.840 -0.433 0.000 0.863 269 L CB -1.692 39.958 42.059 -0.681 0.000 1.751 269 L HN 1.211 nan 8.230 nan 0.000 0.922 270 G N -2.478 106.232 108.800 -0.150 0.000 2.205 270 G HA2 -0.348 3.381 3.960 -0.383 0.000 0.261 270 G HA3 -0.348 3.381 3.960 -0.383 0.000 0.261 270 G C -0.002 174.747 174.900 -0.252 0.000 0.980 270 G CA 0.520 45.498 45.100 -0.204 0.000 0.632 270 G HN 0.459 nan 8.290 nan 0.000 0.533 271 Y N -1.099 119.139 120.300 -0.104 0.000 2.419 271 Y HA 0.679 5.205 4.550 -0.040 0.000 0.328 271 Y C 0.329 176.203 175.900 -0.042 0.000 1.162 271 Y CA -1.121 56.938 58.100 -0.070 0.000 1.174 271 Y CB 1.642 40.054 38.460 -0.078 0.000 1.228 271 Y HN 0.160 nan 8.280 nan 0.000 0.473 272 L N 3.785 125.087 121.223 0.131 0.000 2.277 272 L HA 0.465 4.575 4.340 -0.383 0.000 0.284 272 L C -1.608 175.304 176.870 0.070 0.000 1.028 272 L CA -0.578 54.305 54.840 0.071 0.000 0.835 272 L CB 0.056 42.137 42.059 0.036 0.000 1.215 272 L HN 0.440 nan 8.230 nan 0.000 0.425 273 L N 5.782 127.030 121.223 0.040 0.000 2.313 273 L HA 0.501 4.611 4.340 -0.383 0.000 0.282 273 L C -0.037 176.886 176.870 0.088 0.000 1.092 273 L CA 0.392 55.236 54.840 0.007 0.000 0.831 273 L CB 0.575 42.518 42.059 -0.193 0.000 1.159 273 L HN 0.627 nan 8.230 nan 0.000 0.442 274 K N 2.800 123.249 120.400 0.082 0.000 2.561 274 K HA 0.259 4.349 4.320 -0.383 0.000 0.254 274 K C -0.716 175.904 176.600 0.034 0.000 0.942 274 K CA -0.515 55.806 56.287 0.056 0.000 0.818 274 K CB 1.065 33.579 32.500 0.022 0.000 1.306 274 K HN 0.572 nan 8.250 nan 0.000 0.435 275 E N 2.177 122.375 120.200 -0.002 0.000 2.199 275 E HA -0.261 3.859 4.350 -0.383 0.000 0.208 275 E C 0.469 177.077 176.600 0.013 0.000 1.310 275 E CA 0.834 57.221 56.400 -0.021 0.000 0.709 275 E CB -1.621 28.064 29.700 -0.025 0.000 1.127 275 E HN 1.079 nan 8.360 nan 0.000 0.354 276 G N -0.157 108.679 108.800 0.059 0.000 2.233 276 G HA2 -0.370 3.360 3.960 -0.383 0.000 0.270 276 G HA3 -0.370 3.360 3.960 -0.383 0.000 0.270 276 G C 0.071 174.984 174.900 0.023 0.000 1.011 276 G CA 0.695 45.834 45.100 0.065 0.000 0.762 276 G HN 0.281 nan 8.290 nan 0.000 0.511 277 Q N -0.138 119.675 119.800 0.021 0.000 2.256 277 Q HA 0.715 4.825 4.340 -0.383 0.000 0.257 277 Q C 1.060 177.059 176.000 -0.002 0.000 0.936 277 Q CA -0.235 55.573 55.803 0.007 0.000 0.903 277 Q CB 1.334 30.082 28.738 0.017 0.000 1.263 277 Q HN 0.652 nan 8.270 nan 0.000 0.440 278 R N 0.000 120.493 120.500 -0.012 0.000 2.786 278 R HA 0.000 4.110 4.340 -0.383 0.000 0.208 278 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 278 R CB 0.000 30.382 30.300 0.137 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535