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 3yas_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.026 0.000 1.274 2 A CA 0.000 51.914 52.037 -0.206 0.000 0.836 2 A CB 0.000 18.967 19.000 -0.056 0.000 0.831 3 F N 0.190 120.201 119.950 0.101 0.000 2.480 3 F HA 0.858 5.386 4.527 0.001 0.000 0.329 3 F C 0.713 176.614 175.800 0.169 0.000 1.091 3 F CA -0.481 57.622 58.000 0.173 0.000 0.972 3 F CB 2.065 41.086 39.000 0.035 0.000 1.150 3 F HN 1.022 nan 8.300 nan 0.000 0.467 4 A N 1.125 124.208 122.820 0.439 0.000 2.485 4 A HA 0.567 4.888 4.320 0.001 0.000 0.292 4 A C -1.692 175.846 177.584 -0.077 0.000 1.147 4 A CA -0.665 51.342 52.037 -0.051 0.000 0.750 4 A CB 1.217 19.865 19.000 -0.586 0.000 1.331 4 A HN 0.902 nan 8.150 nan 0.000 0.419 5 H N 0.451 119.367 119.070 -0.258 0.000 2.623 5 H HA 0.554 5.111 4.556 0.001 0.000 0.299 5 H C -1.508 173.636 175.328 -0.307 0.000 1.052 5 H CA -0.566 55.391 56.048 -0.152 0.000 1.231 5 H CB 0.193 29.937 29.762 -0.031 0.000 1.389 5 H HN 0.427 nan 8.280 nan 0.000 0.469 6 F N 4.291 124.329 119.950 0.146 0.000 2.410 6 F HA 0.233 4.762 4.527 0.003 0.000 0.348 6 F C -0.130 175.596 175.800 -0.123 0.000 1.106 6 F CA -0.618 57.343 58.000 -0.065 0.000 1.163 6 F CB 1.378 40.273 39.000 -0.174 0.000 1.129 6 F HN 0.235 nan 8.300 nan 0.000 0.516 7 V N 5.630 125.480 119.914 -0.107 0.000 2.326 7 V HA 0.305 4.426 4.120 0.001 0.000 0.281 7 V C -0.169 175.694 176.094 -0.385 0.000 1.015 7 V CA -0.743 61.367 62.300 -0.316 0.000 0.823 7 V CB 1.039 32.618 31.823 -0.407 0.000 1.009 7 V HN 0.513 nan 8.190 nan 0.000 0.436 8 L N 6.226 127.118 121.223 -0.552 0.000 2.290 8 L HA 0.588 4.929 4.340 0.001 0.000 0.284 8 L C -0.476 176.057 176.870 -0.561 0.000 1.078 8 L CA -0.211 54.052 54.840 -0.962 0.000 0.815 8 L CB 1.082 42.093 42.059 -1.747 0.000 1.162 8 L HN 0.473 nan 8.230 nan 0.000 0.435 9 I N 3.173 123.587 120.570 -0.260 0.000 2.411 9 I HA 0.228 4.398 4.170 0.001 0.000 0.284 9 I C 0.399 176.657 176.117 0.236 0.000 1.012 9 I CA -0.703 60.568 61.300 -0.049 0.000 1.119 9 I CB 1.012 38.928 38.000 -0.140 0.000 1.261 9 I HN 0.642 nan 8.210 nan 0.000 0.448 10 H N 3.009 122.272 119.070 0.321 0.000 2.639 10 H HA 0.262 4.819 4.556 0.002 0.000 0.373 10 H C -0.328 175.052 175.328 0.088 0.000 1.372 10 H CA -0.371 55.739 56.048 0.103 0.000 1.448 10 H CB 0.881 30.614 29.762 -0.047 0.000 1.544 10 H HN 0.430 nan 8.280 nan 0.000 0.615 11 T N 0.057 114.707 114.554 0.159 0.000 2.862 11 T HA 0.378 4.729 4.350 0.001 0.000 0.276 11 T C 0.861 175.853 174.700 0.487 0.000 0.974 11 T CA -0.626 61.610 62.100 0.228 0.000 0.966 11 T CB 0.120 68.987 68.868 -0.001 0.000 1.072 11 T HN 0.567 nan 8.240 nan 0.000 0.538 12 I N 0.032 120.885 120.570 0.471 0.000 2.872 12 I HA 0.189 4.360 4.170 0.001 0.000 0.291 12 I C 0.995 177.384 176.117 0.453 0.000 1.216 12 I CA -0.653 60.890 61.300 0.405 0.000 1.424 12 I CB -0.443 37.698 38.000 0.235 0.000 1.351 12 I HN 0.857 nan 8.210 nan 0.000 0.592 13 C N 1.626 121.139 119.300 0.355 0.000 4.663 13 C HA -0.209 4.252 4.460 0.001 0.000 0.272 13 C C 0.743 175.905 174.990 0.287 0.000 1.566 13 C CA 1.315 60.518 59.018 0.308 0.000 1.735 13 C CB -3.706 24.216 27.740 0.304 0.000 1.857 13 C HN 1.005 nan 8.230 nan 0.000 0.674 14 H N -0.764 118.412 119.070 0.177 0.000 3.065 14 H HA 0.774 5.331 4.556 0.001 0.000 0.279 14 H C 0.687 175.723 175.328 -0.487 0.000 1.594 14 H CA 0.745 56.773 56.048 -0.032 0.000 1.547 14 H CB 0.588 30.185 29.762 -0.274 0.000 1.771 14 H HN 0.461 nan 8.280 nan 0.000 0.871 15 G N -1.733 106.541 108.800 -0.878 0.000 2.663 15 G HA2 0.453 4.414 3.960 0.001 0.000 0.299 15 G HA3 0.453 4.414 3.960 0.001 0.000 0.299 15 G C 0.248 174.757 174.900 -0.652 0.000 1.372 15 G CA -0.220 44.323 45.100 -0.928 0.000 0.781 15 G HN 0.665 nan 8.290 nan 0.000 0.491 16 A N -0.145 122.621 122.820 -0.089 0.000 1.997 16 A HA -0.102 4.219 4.320 0.001 0.000 0.221 16 A C 2.022 179.670 177.584 0.107 0.000 1.172 16 A CA 2.422 54.557 52.037 0.164 0.000 0.645 16 A CB -1.150 17.966 19.000 0.193 0.000 0.813 16 A HN 1.181 nan 8.150 nan 0.000 0.454 17 W N 0.577 121.933 121.300 0.093 0.000 2.341 17 W HA -0.165 4.496 4.660 0.002 0.000 0.283 17 W C 1.146 177.742 176.519 0.127 0.000 1.215 17 W CA 1.215 58.606 57.345 0.076 0.000 1.211 17 W CB -1.100 28.345 29.460 -0.024 0.000 1.131 17 W HN 0.392 nan 8.180 nan 0.000 0.552 18 I N -1.542 118.668 120.570 -0.600 0.000 2.830 18 I HA -0.083 4.088 4.170 0.001 0.000 0.263 18 I C 1.516 177.411 176.117 -0.370 0.000 1.230 18 I CA 0.842 61.846 61.300 -0.494 0.000 1.480 18 I CB -1.308 36.154 38.000 -0.896 0.000 1.095 18 I HN -0.141 nan 8.210 nan 0.000 0.455 19 W N 1.132 122.397 121.300 -0.057 0.000 3.405 19 W HA 0.141 4.802 4.660 0.002 0.000 0.300 19 W C 2.199 178.713 176.519 -0.008 0.000 1.286 19 W CA 0.067 57.367 57.345 -0.076 0.000 1.762 19 W CB -0.901 28.498 29.460 -0.101 0.000 1.087 19 W HN 0.377 nan 8.180 nan 0.000 0.703 20 H N -0.929 118.244 119.070 0.172 0.000 2.489 20 H HA 0.034 4.590 4.556 0.001 0.000 0.293 20 H C 1.668 177.063 175.328 0.111 0.000 1.066 20 H CA 1.441 57.578 56.048 0.149 0.000 1.305 20 H CB -0.049 29.805 29.762 0.154 0.000 1.386 20 H HN 0.080 nan 8.280 nan 0.000 0.551 21 K N -0.215 119.965 120.400 -0.366 0.000 2.202 21 K HA 0.058 4.378 4.320 0.001 0.000 0.201 21 K C 1.808 178.368 176.600 -0.067 0.000 1.051 21 K CA 0.652 56.798 56.287 -0.235 0.000 0.977 21 K CB 0.132 32.454 32.500 -0.297 0.000 0.792 21 K HN 0.161 nan 8.250 nan 0.000 0.469 22 L N 2.196 123.417 121.223 -0.004 0.000 2.109 22 L HA -0.073 4.268 4.340 0.001 0.000 0.207 22 L C 2.205 179.074 176.870 -0.001 0.000 1.086 22 L CA 1.766 56.620 54.840 0.023 0.000 0.760 22 L CB -0.272 41.858 42.059 0.120 0.000 0.910 22 L HN -0.023 nan 8.230 nan 0.000 0.437 23 K N -0.076 120.346 120.400 0.036 0.000 2.032 23 K HA -0.113 4.208 4.320 0.001 0.000 0.209 23 K C -0.630 175.976 176.600 0.010 0.000 1.048 23 K CA 1.773 58.066 56.287 0.008 0.000 0.927 23 K CB -1.030 31.498 32.500 0.048 0.000 0.712 23 K HN 0.319 nan 8.250 nan 0.000 0.441 24 P HA -0.151 nan 4.420 nan 0.000 0.220 24 P C 1.368 178.669 177.300 0.003 0.000 1.148 24 P CA 0.939 64.047 63.100 0.013 0.000 0.803 24 P CB 0.072 31.786 31.700 0.023 0.000 0.782 25 L N -0.723 120.498 121.223 -0.004 0.000 2.056 25 L HA -0.065 4.275 4.340 0.001 0.000 0.207 25 L C 2.698 179.573 176.870 0.009 0.000 1.078 25 L CA 1.507 56.344 54.840 -0.005 0.000 0.749 25 L CB -1.284 40.765 42.059 -0.016 0.000 0.901 25 L HN -0.164 nan 8.230 nan 0.000 0.433 26 L N -1.223 120.001 121.223 0.003 0.000 2.093 26 L HA -0.196 4.145 4.340 0.001 0.000 0.208 26 L C 2.348 179.292 176.870 0.124 0.000 1.085 26 L CA 1.124 56.012 54.840 0.080 0.000 0.755 26 L CB -0.472 41.563 42.059 -0.041 0.000 0.904 26 L HN 0.307 nan 8.230 nan 0.000 0.435 27 E N 0.184 120.407 120.200 0.038 0.000 2.150 27 E HA -0.154 4.197 4.350 0.001 0.000 0.193 27 E C 2.154 178.714 176.600 -0.066 0.000 0.985 27 E CA 0.942 57.332 56.400 -0.016 0.000 0.814 27 E CB -0.108 29.579 29.700 -0.022 0.000 0.752 27 E HN 0.471 nan 8.360 nan 0.000 0.466 28 A N 0.516 123.315 122.820 -0.035 0.000 2.209 28 A HA -0.023 4.298 4.320 0.001 0.000 0.212 28 A C 1.851 179.406 177.584 -0.049 0.000 1.158 28 A CA 0.570 52.582 52.037 -0.041 0.000 0.742 28 A CB -0.168 18.822 19.000 -0.016 0.000 0.790 28 A HN 0.143 nan 8.150 nan 0.000 0.472 29 L N -1.873 119.317 121.223 -0.055 0.000 2.567 29 L HA 0.249 4.590 4.340 0.001 0.000 0.225 29 L C 1.623 178.329 176.870 -0.274 0.000 1.119 29 L CA 0.682 55.476 54.840 -0.078 0.000 0.871 29 L CB 0.252 42.329 42.059 0.030 0.000 1.036 29 L HN 0.531 nan 8.230 nan 0.000 0.459 30 G N -1.338 107.207 108.800 -0.425 0.000 2.179 30 G HA2 -0.190 3.771 3.960 0.001 0.000 0.220 30 G HA3 -0.190 3.771 3.960 0.001 0.000 0.220 30 G C 0.152 174.518 174.900 -0.889 0.000 0.990 30 G CA -0.568 43.999 45.100 -0.889 0.000 0.646 30 G HN 0.310 nan 8.290 nan 0.000 0.517 31 H N 0.233 119.206 119.070 -0.161 0.000 2.551 31 H HA 0.540 5.097 4.556 0.001 0.000 0.358 31 H C 0.522 175.820 175.328 -0.049 0.000 1.151 31 H CA 0.222 56.276 56.048 0.010 0.000 1.374 31 H CB 1.623 31.571 29.762 0.309 0.000 1.473 31 H HN 0.247 nan 8.280 nan 0.000 0.574 32 K N 1.318 121.768 120.400 0.083 0.000 2.205 32 K HA 0.347 4.668 4.320 0.001 0.000 0.279 32 K C -1.358 175.264 176.600 0.038 0.000 1.027 32 K CA -0.459 55.782 56.287 -0.077 0.000 0.932 32 K CB 0.567 32.895 32.500 -0.287 0.000 1.032 32 K HN 0.298 nan 8.250 nan 0.000 0.466 33 V N 3.647 123.570 119.914 0.014 0.000 2.577 33 V HA 0.426 4.547 4.120 0.001 0.000 0.303 33 V C -0.828 175.283 176.094 0.029 0.000 1.042 33 V CA -0.844 61.503 62.300 0.078 0.000 0.872 33 V CB 2.156 34.000 31.823 0.034 0.000 0.998 33 V HN 0.896 nan 8.190 nan 0.000 0.423 34 T N 3.965 118.535 114.554 0.027 0.000 2.786 34 T HA 0.690 5.041 4.350 0.001 0.000 0.283 34 T C -0.094 174.476 174.700 -0.217 0.000 0.992 34 T CA -0.281 61.764 62.100 -0.092 0.000 0.954 34 T CB 1.517 70.241 68.868 -0.240 0.000 0.934 34 T HN 0.914 nan 8.240 nan 0.000 0.440 35 A N 4.670 127.403 122.820 -0.146 0.000 2.328 35 A HA 0.690 5.011 4.320 0.001 0.000 0.318 35 A C -0.156 177.405 177.584 -0.038 0.000 1.347 35 A CA -0.628 51.334 52.037 -0.125 0.000 0.842 35 A CB 0.065 19.072 19.000 0.012 0.000 1.148 35 A HN 0.840 nan 8.150 nan 0.000 0.499 36 L N 1.590 122.766 121.223 -0.080 0.000 2.395 36 L HA 0.329 4.669 4.340 0.001 0.000 0.269 36 L C -0.346 176.618 176.870 0.157 0.000 1.133 36 L CA -0.671 54.158 54.840 -0.019 0.000 0.812 36 L CB 0.870 42.853 42.059 -0.126 0.000 1.125 36 L HN 0.513 nan 8.230 nan 0.000 0.452 37 D N 2.755 123.247 120.400 0.154 0.000 2.317 37 D HA 0.407 5.048 4.640 0.001 0.000 0.234 37 D C 0.072 176.503 176.300 0.218 0.000 1.112 37 D CA -0.223 53.926 54.000 0.249 0.000 0.840 37 D CB 1.502 42.398 40.800 0.160 0.000 1.078 37 D HN 0.243 nan 8.370 nan 0.000 0.486 38 L N 1.020 122.440 121.223 0.329 0.000 2.470 38 L HA 0.344 4.685 4.340 0.001 0.000 0.243 38 L C 1.096 178.050 176.870 0.140 0.000 1.227 38 L CA -0.815 54.041 54.840 0.026 0.000 0.824 38 L CB 0.242 42.056 42.059 -0.407 0.000 1.175 38 L HN 0.322 nan 8.230 nan 0.000 0.503 39 A N 0.908 123.787 122.820 0.100 0.000 2.540 39 A HA 0.365 4.686 4.320 0.001 0.000 0.239 39 A C 1.010 178.791 177.584 0.329 0.000 1.061 39 A CA 0.321 52.485 52.037 0.211 0.000 0.758 39 A CB -0.221 18.903 19.000 0.207 0.000 0.991 39 A HN 1.303 nan 8.150 nan 0.000 0.502 40 A N 2.191 125.144 122.820 0.223 0.000 2.798 40 A HA -0.078 4.243 4.320 0.001 0.000 0.282 40 A C 0.626 178.342 177.584 0.220 0.000 1.464 40 A CA 1.256 53.409 52.037 0.194 0.000 0.844 40 A CB -2.305 16.806 19.000 0.185 0.000 1.006 40 A HN 1.555 nan 8.150 nan 0.000 0.577 41 S N -1.628 114.217 115.700 0.241 0.000 2.536 41 S HA 0.790 5.260 4.470 0.001 0.000 0.298 41 S C 1.137 175.819 174.600 0.138 0.000 1.083 41 S CA 0.257 58.589 58.200 0.221 0.000 0.995 41 S CB 1.754 65.170 63.200 0.360 0.000 1.058 41 S HN 2.360 nan 8.310 nan 0.000 0.488 42 G N 1.133 110.013 108.800 0.132 0.000 2.622 42 G HA2 -0.300 3.661 3.960 0.001 0.000 0.307 42 G HA3 -0.300 3.661 3.960 0.001 0.000 0.307 42 G C 0.691 175.667 174.900 0.127 0.000 1.226 42 G CA 0.538 45.754 45.100 0.194 0.000 0.997 42 G HN 1.711 nan 8.290 nan 0.000 0.551 43 V N -0.763 119.217 119.914 0.111 0.000 3.249 43 V HA 0.504 4.624 4.120 0.001 0.000 0.338 43 V C 0.567 176.704 176.094 0.071 0.000 1.363 43 V CA 0.820 63.163 62.300 0.072 0.000 1.205 43 V CB -0.055 31.801 31.823 0.056 0.000 1.164 43 V HN 0.692 nan 8.190 nan 0.000 0.458 44 D N 2.694 123.148 120.400 0.090 0.000 2.455 44 D HA 0.152 4.793 4.640 0.001 0.000 0.241 44 D C -0.558 175.785 176.300 0.072 0.000 1.138 44 D CA -0.957 53.096 54.000 0.088 0.000 0.877 44 D CB 1.383 42.253 40.800 0.116 0.000 1.187 44 D HN 0.218 nan 8.370 nan 0.000 0.451 45 P HA -0.074 nan 4.420 nan 0.000 0.226 45 P C -0.068 177.259 177.300 0.045 0.000 1.153 45 P CA 0.577 63.703 63.100 0.045 0.000 0.777 45 P CB 0.355 32.078 31.700 0.038 0.000 0.794 46 R N 0.290 120.826 120.500 0.060 0.000 2.582 46 R HA 0.242 4.583 4.340 0.001 0.000 0.271 46 R C 0.708 177.041 176.300 0.055 0.000 1.078 46 R CA -0.284 55.851 56.100 0.058 0.000 1.127 46 R CB 0.329 30.677 30.300 0.079 0.000 1.038 46 R HN 0.111 nan 8.270 nan 0.000 0.500 47 Q N 1.302 121.120 119.800 0.030 0.000 2.215 47 Q HA 0.115 4.455 4.340 0.001 0.000 0.256 47 Q C 0.889 176.891 176.000 0.004 0.000 0.972 47 Q CA -0.480 55.328 55.803 0.008 0.000 0.889 47 Q CB 1.463 30.181 28.738 -0.034 0.000 1.281 47 Q HN 0.505 nan 8.270 nan 0.000 0.456 48 I N 1.523 122.093 120.570 -0.000 0.000 2.454 48 I HA -0.238 3.933 4.170 0.001 0.000 0.254 48 I C 1.191 177.157 176.117 -0.253 0.000 1.156 48 I CA 1.455 62.757 61.300 0.004 0.000 1.433 48 I CB 0.130 38.180 38.000 0.083 0.000 1.082 48 I HN 0.603 nan 8.210 nan 0.000 0.432 49 E N 0.328 120.240 120.200 -0.480 0.000 2.409 49 E HA -0.165 4.186 4.350 0.001 0.000 0.198 49 E C 1.786 178.231 176.600 -0.258 0.000 1.024 49 E CA 0.733 56.632 56.400 -0.835 0.000 0.861 49 E CB -0.167 29.246 29.700 -0.478 0.000 0.788 49 E HN 0.581 nan 8.360 nan 0.000 0.521 50 E N -0.087 120.067 120.200 -0.077 0.000 2.435 50 E HA -0.009 4.342 4.350 0.001 0.000 0.195 50 E C -0.063 176.607 176.600 0.116 0.000 1.029 50 E CA 0.168 56.590 56.400 0.038 0.000 0.865 50 E CB 0.385 30.109 29.700 0.040 0.000 0.833 50 E HN 0.156 nan 8.360 nan 0.000 0.510 51 I N 0.575 121.256 120.570 0.185 0.000 2.321 51 I HA 0.167 4.338 4.170 0.001 0.000 0.291 51 I C 1.162 177.515 176.117 0.393 0.000 0.998 51 I CA -0.107 61.345 61.300 0.253 0.000 1.227 51 I CB 1.201 39.391 38.000 0.316 0.000 1.368 51 I HN -0.078 nan 8.210 nan 0.000 0.466 52 G N 4.076 112.988 108.800 0.187 0.000 3.159 52 G HA2 0.247 4.208 3.960 0.001 0.000 0.232 52 G HA3 0.247 4.208 3.960 0.001 0.000 0.232 52 G C 0.296 175.188 174.900 -0.013 0.000 1.116 52 G CA 0.350 45.566 45.100 0.193 0.000 0.767 52 G HN 0.656 nan 8.290 nan 0.000 0.547 53 S N -2.007 113.413 115.700 -0.466 0.000 2.611 53 S HA 0.434 4.905 4.470 0.001 0.000 0.268 53 S C 0.069 174.045 174.600 -1.040 0.000 1.156 53 S CA -0.621 57.192 58.200 -0.644 0.000 0.817 53 S CB 0.621 63.727 63.200 -0.156 0.000 1.122 53 S HN -0.117 nan 8.310 nan 0.000 0.466 54 F N 1.471 121.039 119.950 -0.638 0.000 2.269 54 F HA 0.013 4.541 4.527 0.001 0.000 0.301 54 F C 1.624 177.432 175.800 0.012 0.000 1.082 54 F CA 1.879 59.797 58.000 -0.138 0.000 1.360 54 F CB -0.340 38.760 39.000 0.167 0.000 1.041 54 F HN 0.746 nan 8.300 nan 0.000 0.512 55 D N -0.451 120.036 120.400 0.146 0.000 2.117 55 D HA -0.151 4.490 4.640 0.001 0.000 0.198 55 D C 2.086 178.417 176.300 0.052 0.000 0.982 55 D CA 1.398 55.472 54.000 0.123 0.000 0.828 55 D CB -0.176 40.681 40.800 0.094 0.000 0.967 55 D HN 0.338 nan 8.370 nan 0.000 0.464 56 E N -0.464 119.724 120.200 -0.019 0.000 2.106 56 E HA -0.200 4.151 4.350 0.001 0.000 0.192 56 E C 1.725 178.344 176.600 0.031 0.000 0.984 56 E CA 0.530 56.929 56.400 -0.003 0.000 0.806 56 E CB -0.163 29.522 29.700 -0.024 0.000 0.750 56 E HN 0.378 nan 8.360 nan 0.000 0.458 57 Y N 1.643 121.830 120.300 -0.189 0.000 2.256 57 Y HA -0.170 4.381 4.550 0.002 0.000 0.288 57 Y C 1.953 177.823 175.900 -0.049 0.000 1.155 57 Y CA 1.281 59.298 58.100 -0.139 0.000 1.203 57 Y CB -0.120 38.138 38.460 -0.337 0.000 0.980 57 Y HN -0.146 nan 8.280 nan 0.000 0.530 58 S N 0.644 116.268 115.700 -0.126 0.000 2.603 58 S HA -0.083 4.387 4.470 0.001 0.000 0.220 58 S C 1.773 176.344 174.600 -0.048 0.000 0.967 58 S CA 0.499 58.617 58.200 -0.135 0.000 0.920 58 S CB -0.264 62.954 63.200 0.031 0.000 0.773 58 S HN 0.530 nan 8.310 nan 0.000 0.529 59 E N 2.589 122.784 120.200 -0.008 0.000 2.070 59 E HA -0.170 4.181 4.350 0.001 0.000 0.197 59 E C -1.149 175.469 176.600 0.030 0.000 1.004 59 E CA 1.804 58.223 56.400 0.033 0.000 0.805 59 E CB -1.245 28.482 29.700 0.045 0.000 0.744 59 E HN 0.317 nan 8.360 nan 0.000 0.451 60 P HA -0.145 nan 4.420 nan 0.000 0.216 60 P C 1.698 179.022 177.300 0.040 0.000 1.150 60 P CA 1.087 64.205 63.100 0.030 0.000 0.843 60 P CB -0.183 31.527 31.700 0.018 0.000 0.787 61 L N -1.118 120.101 121.223 -0.006 0.000 2.072 61 L HA -0.084 4.257 4.340 0.001 0.000 0.205 61 L C 2.100 179.016 176.870 0.078 0.000 1.079 61 L CA 1.712 56.560 54.840 0.014 0.000 0.752 61 L CB -1.298 40.733 42.059 -0.047 0.000 0.906 61 L HN -0.127 nan 8.230 nan 0.000 0.436 62 L N -1.109 120.166 121.223 0.086 0.000 2.083 62 L HA -0.182 4.159 4.340 0.001 0.000 0.209 62 L C 2.316 179.209 176.870 0.039 0.000 1.083 62 L CA 1.621 56.547 54.840 0.143 0.000 0.752 62 L CB -1.047 41.138 42.059 0.210 0.000 0.899 62 L HN 0.267 nan 8.230 nan 0.000 0.433 63 T N -0.330 114.254 114.554 0.050 0.000 2.777 63 T HA -0.188 4.163 4.350 0.001 0.000 0.266 63 T C 1.593 176.273 174.700 -0.033 0.000 1.040 63 T CA 1.260 63.372 62.100 0.020 0.000 1.141 63 T CB -0.308 68.590 68.868 0.051 0.000 0.868 63 T HN 0.239 nan 8.240 nan 0.000 0.444 64 F N 1.837 121.720 119.950 -0.112 0.000 2.095 64 F HA -0.053 4.475 4.527 0.003 0.000 0.298 64 F C 1.879 177.545 175.800 -0.224 0.000 1.104 64 F CA 1.256 59.177 58.000 -0.131 0.000 1.232 64 F CB -0.480 38.453 39.000 -0.113 0.000 0.987 64 F HN 0.039 nan 8.300 nan 0.000 0.475 65 L N 0.019 121.035 121.223 -0.344 0.000 2.083 65 L HA -0.184 4.157 4.340 0.001 0.000 0.209 65 L C 2.425 178.787 176.870 -0.846 0.000 1.083 65 L CA 1.607 56.057 54.840 -0.649 0.000 0.752 65 L CB -0.787 40.850 42.059 -0.703 0.000 0.899 65 L HN 0.167 nan 8.230 nan 0.000 0.433 66 E N 0.816 120.559 120.200 -0.761 0.000 2.110 66 E HA -0.207 4.144 4.350 0.001 0.000 0.193 66 E C 2.025 178.467 176.600 -0.263 0.000 0.988 66 E CA 1.461 57.623 56.400 -0.396 0.000 0.804 66 E CB -0.089 29.551 29.700 -0.099 0.000 0.745 66 E HN 0.375 nan 8.360 nan 0.000 0.458 67 A N 0.133 122.768 122.820 -0.308 0.000 2.209 67 A HA 0.096 4.417 4.320 0.001 0.000 0.212 67 A C 0.735 178.137 177.584 -0.303 0.000 1.158 67 A CA 0.015 51.896 52.037 -0.260 0.000 0.742 67 A CB -0.447 18.407 19.000 -0.243 0.000 0.790 67 A HN 0.229 nan 8.150 nan 0.000 0.472 68 L N 1.253 122.236 121.223 -0.401 0.000 2.410 68 L HA 0.185 4.525 4.340 0.001 0.000 0.273 68 L C -2.224 174.546 176.870 -0.167 0.000 1.144 68 L CA -1.748 52.906 54.840 -0.310 0.000 0.863 68 L CB 0.453 42.307 42.059 -0.340 0.000 1.140 68 L HN 0.063 nan 8.230 nan 0.000 0.463 69 P HA 0.086 nan 4.420 nan 0.000 0.269 69 P C -2.412 174.862 177.300 -0.043 0.000 1.215 69 P CA -0.925 62.139 63.100 -0.060 0.000 0.780 69 P CB -0.117 31.558 31.700 -0.042 0.000 0.898 70 P HA -0.001 nan 4.420 nan 0.000 0.261 70 P C 1.017 178.313 177.300 -0.006 0.000 1.173 70 P CA 1.608 64.703 63.100 -0.008 0.000 0.760 70 P CB -0.082 31.618 31.700 -0.000 0.000 0.783 71 G N 2.037 110.837 108.800 -0.001 0.000 2.213 71 G HA2 -0.228 3.732 3.960 0.001 0.000 0.236 71 G HA3 -0.228 3.732 3.960 0.001 0.000 0.236 71 G C -0.008 174.893 174.900 0.001 0.000 0.991 71 G CA -0.378 44.723 45.100 0.003 0.000 0.629 71 G HN 0.566 nan 8.290 nan 0.000 0.517 72 E N 1.413 121.607 120.200 -0.010 0.000 2.152 72 E HA 0.437 4.787 4.350 0.001 0.000 0.285 72 E C 0.035 176.622 176.600 -0.022 0.000 1.043 72 E CA -0.107 56.288 56.400 -0.008 0.000 0.839 72 E CB 0.748 30.439 29.700 -0.014 0.000 1.069 72 E HN 0.315 nan 8.360 nan 0.000 0.399 73 K N 1.742 122.136 120.400 -0.009 0.000 2.156 73 K HA 0.480 4.801 4.320 0.001 0.000 0.254 73 K C -0.343 176.228 176.600 -0.049 0.000 0.950 73 K CA -0.780 55.493 56.287 -0.024 0.000 0.849 73 K CB 1.851 34.346 32.500 -0.007 0.000 1.100 73 K HN 0.287 nan 8.250 nan 0.000 0.434 74 V N -0.830 119.033 119.914 -0.085 0.000 3.046 74 V HA 0.605 4.725 4.120 0.001 0.000 0.316 74 V C -0.404 175.603 176.094 -0.145 0.000 1.104 74 V CA -1.099 61.112 62.300 -0.148 0.000 1.006 74 V CB 1.567 33.263 31.823 -0.213 0.000 1.058 74 V HN 0.627 nan 8.190 nan 0.000 0.440 75 I N 2.934 123.372 120.570 -0.220 0.000 2.330 75 I HA 0.388 4.559 4.170 0.001 0.000 0.289 75 I C -0.334 175.725 176.117 -0.097 0.000 1.001 75 I CA -0.399 60.805 61.300 -0.160 0.000 1.193 75 I CB 1.433 39.285 38.000 -0.248 0.000 1.345 75 I HN 0.457 nan 8.210 nan 0.000 0.461 76 L N 6.962 128.124 121.223 -0.103 0.000 2.349 76 L HA 0.429 4.770 4.340 0.001 0.000 0.275 76 L C -0.410 176.359 176.870 -0.168 0.000 1.115 76 L CA -0.609 54.144 54.840 -0.145 0.000 0.820 76 L CB 1.251 43.221 42.059 -0.148 0.000 1.135 76 L HN 0.299 nan 8.230 nan 0.000 0.445 77 V N 2.191 121.969 119.914 -0.226 0.000 2.380 77 V HA 0.532 4.653 4.120 0.001 0.000 0.286 77 V C 0.327 176.276 176.094 -0.241 0.000 1.015 77 V CA -0.483 61.667 62.300 -0.251 0.000 0.834 77 V CB 1.523 33.133 31.823 -0.355 0.000 1.009 77 V HN 0.890 nan 8.190 nan 0.000 0.428 78 G N 3.670 112.370 108.800 -0.166 0.000 2.470 78 G HA2 0.718 4.678 3.960 0.001 0.000 0.320 78 G HA3 0.718 4.678 3.960 0.001 0.000 0.320 78 G C -0.668 174.287 174.900 0.092 0.000 1.245 78 G CA -0.524 44.554 45.100 -0.036 0.000 0.935 78 G HN 0.790 nan 8.290 nan 0.000 0.476 79 E N 1.653 121.933 120.200 0.135 0.000 2.204 79 E HA 0.641 4.992 4.350 0.001 0.000 0.276 79 E C 0.815 177.419 176.600 0.006 0.000 0.974 79 E CA -0.112 56.304 56.400 0.026 0.000 0.815 79 E CB 1.838 31.371 29.700 -0.278 0.000 1.119 79 E HN 0.483 nan 8.360 nan 0.000 0.393 80 S N 1.713 117.383 115.700 -0.050 0.000 4.155 80 S HA -0.371 4.100 4.470 0.001 0.000 0.542 80 S C 1.211 176.007 174.600 0.327 0.000 1.863 80 S CA 1.533 59.681 58.200 -0.086 0.000 4.239 80 S CB -1.586 61.451 63.200 -0.272 0.000 0.331 80 S HN 0.849 nan 8.310 nan 0.000 0.461 81 C N 2.852 122.382 119.300 0.384 0.000 2.511 81 C HA 0.300 4.761 4.460 0.001 0.000 0.277 81 C C 2.600 177.856 174.990 0.443 0.000 1.451 81 C CA 0.357 59.671 59.018 0.493 0.000 1.735 81 C CB -1.953 26.150 27.740 0.605 0.000 1.704 81 C HN 0.863 nan 8.230 nan 0.000 0.571 82 G N 1.204 110.193 108.800 0.315 0.000 2.462 82 G HA2 -0.052 3.909 3.960 0.001 0.000 0.220 82 G HA3 -0.052 3.909 3.960 0.001 0.000 0.220 82 G C 1.750 176.748 174.900 0.162 0.000 1.121 82 G CA 1.039 46.266 45.100 0.212 0.000 0.758 82 G HN 0.555 nan 8.290 nan 0.000 0.559 83 G N 0.855 109.797 108.800 0.237 0.000 2.450 83 G HA2 -0.163 3.798 3.960 0.001 0.000 0.220 83 G HA3 -0.163 3.798 3.960 0.001 0.000 0.220 83 G C 1.740 176.711 174.900 0.119 0.000 1.130 83 G CA 0.698 45.977 45.100 0.299 0.000 0.760 83 G HN 0.453 nan 8.290 nan 0.000 0.557 84 L N 0.105 121.355 121.223 0.045 0.000 2.109 84 L HA -0.027 4.313 4.340 0.001 0.000 0.207 84 L C 2.663 179.507 176.870 -0.043 0.000 1.086 84 L CA 1.094 55.831 54.840 -0.172 0.000 0.760 84 L CB -0.366 41.366 42.059 -0.546 0.000 0.910 84 L HN 0.210 nan 8.230 nan 0.000 0.437 85 N N 0.087 118.898 118.700 0.184 0.000 2.166 85 N HA -0.151 4.590 4.740 0.001 0.000 0.186 85 N C 1.855 177.372 175.510 0.013 0.000 1.019 85 N CA 1.104 54.249 53.050 0.158 0.000 0.856 85 N CB -0.121 38.423 38.487 0.095 0.000 0.993 85 N HN 0.245 nan 8.380 nan 0.000 0.426 86 I N 0.864 121.407 120.570 -0.046 0.000 2.179 86 I HA -0.269 3.902 4.170 0.001 0.000 0.242 86 I C 2.395 178.447 176.117 -0.109 0.000 1.088 86 I CA 0.990 62.248 61.300 -0.070 0.000 1.357 86 I CB -0.379 37.541 38.000 -0.134 0.000 1.051 86 I HN 0.196 nan 8.210 nan 0.000 0.409 87 A N 0.897 123.469 122.820 -0.413 0.000 1.933 87 A HA -0.167 4.154 4.320 0.001 0.000 0.218 87 A C 2.287 179.559 177.584 -0.520 0.000 1.175 87 A CA 1.452 52.866 52.037 -1.038 0.000 0.628 87 A CB -0.776 16.875 19.000 -2.249 0.000 0.814 87 A HN 0.384 nan 8.150 nan 0.000 0.444 88 I N -0.365 120.097 120.570 -0.180 0.000 2.226 88 I HA -0.270 3.901 4.170 0.001 0.000 0.245 88 I C 2.961 179.151 176.117 0.121 0.000 1.100 88 I CA 1.068 62.455 61.300 0.146 0.000 1.374 88 I CB -0.293 37.837 38.000 0.217 0.000 1.057 88 I HN 0.359 nan 8.210 nan 0.000 0.413 89 A N 0.612 123.491 122.820 0.099 0.000 1.930 89 A HA -0.116 4.205 4.320 0.001 0.000 0.217 89 A C 2.494 180.187 177.584 0.181 0.000 1.175 89 A CA 1.680 53.819 52.037 0.171 0.000 0.627 89 A CB -0.766 18.316 19.000 0.136 0.000 0.815 89 A HN 0.426 nan 8.150 nan 0.000 0.443 90 A N -0.506 122.400 122.820 0.144 0.000 2.015 90 A HA -0.109 4.212 4.320 0.001 0.000 0.219 90 A C 1.523 179.203 177.584 0.160 0.000 1.163 90 A CA 1.667 53.813 52.037 0.181 0.000 0.646 90 A CB -0.386 18.788 19.000 0.290 0.000 0.806 90 A HN 0.391 nan 8.150 nan 0.000 0.448 91 D N -0.881 119.608 120.400 0.149 0.000 2.349 91 D HA 0.052 4.693 4.640 0.001 0.000 0.224 91 D C 1.561 177.868 176.300 0.011 0.000 1.029 91 D CA 0.684 54.760 54.000 0.126 0.000 0.879 91 D CB 0.209 41.128 40.800 0.199 0.000 0.906 91 D HN 0.462 nan 8.370 nan 0.000 0.528 92 K N -0.900 119.453 120.400 -0.078 0.000 2.474 92 K HA 0.086 4.407 4.320 0.001 0.000 0.202 92 K C 0.004 176.216 176.600 -0.646 0.000 1.248 92 K CA 0.176 56.231 56.287 -0.386 0.000 0.946 92 K CB 1.178 33.356 32.500 -0.536 0.000 1.102 92 K HN 0.070 nan 8.250 nan 0.000 0.541 93 Y N 0.175 120.506 120.300 0.051 0.000 2.658 93 Y HA 0.056 4.606 4.550 0.000 0.000 0.273 93 Y C 1.405 177.325 175.900 0.034 0.000 0.992 93 Y CA -1.178 56.941 58.100 0.032 0.000 1.105 93 Y CB -0.607 37.865 38.460 0.019 0.000 1.188 93 Y HN 0.106 nan 8.280 nan 0.000 0.616 94 C N -1.867 117.506 119.300 0.122 0.000 2.411 94 C HA -0.162 4.299 4.460 0.001 0.000 0.279 94 C C 2.017 177.056 174.990 0.083 0.000 1.288 94 C CA 1.240 60.319 59.018 0.102 0.000 1.764 94 C CB -0.766 27.022 27.740 0.081 0.000 1.974 94 C HN 0.554 nan 8.230 nan 0.000 0.498 95 E N 1.898 122.147 120.200 0.082 0.000 2.268 95 E HA -0.093 4.258 4.350 0.001 0.000 0.195 95 E C 1.786 178.421 176.600 0.059 0.000 0.995 95 E CA 1.017 57.455 56.400 0.063 0.000 0.836 95 E CB -0.547 29.189 29.700 0.059 0.000 0.763 95 E HN 0.717 nan 8.360 nan 0.000 0.491 96 K N 0.248 120.696 120.400 0.081 0.000 2.404 96 K HA 0.231 4.552 4.320 0.001 0.000 0.194 96 K C -0.038 176.574 176.600 0.020 0.000 1.023 96 K CA 0.084 56.395 56.287 0.040 0.000 1.094 96 K CB 0.378 32.897 32.500 0.031 0.000 0.841 96 K HN 0.166 nan 8.250 nan 0.000 0.523 97 I N 0.929 121.521 120.570 0.037 0.000 2.354 97 I HA 0.130 4.301 4.170 0.001 0.000 0.286 97 I C 0.977 177.098 176.117 0.006 0.000 1.007 97 I CA -0.404 60.905 61.300 0.015 0.000 1.167 97 I CB 1.733 39.757 38.000 0.039 0.000 1.320 97 I HN -0.019 nan 8.210 nan 0.000 0.458 98 A N 5.277 128.091 122.820 -0.009 0.000 1.930 98 A HA 0.439 4.760 4.320 0.001 0.000 0.217 98 A C 1.066 178.647 177.584 -0.005 0.000 1.175 98 A CA 1.481 53.525 52.037 0.012 0.000 0.627 98 A CB 0.016 19.022 19.000 0.011 0.000 0.815 98 A HN 0.809 nan 8.150 nan 0.000 0.443 99 A N -3.012 119.780 122.820 -0.047 0.000 2.567 99 A HA 0.668 4.989 4.320 0.001 0.000 0.291 99 A C -0.879 176.656 177.584 -0.082 0.000 1.048 99 A CA 0.014 51.980 52.037 -0.117 0.000 0.661 99 A CB -0.046 18.824 19.000 -0.217 0.000 1.288 99 A HN 1.656 nan 8.150 nan 0.000 0.424 100 A N 0.208 122.981 122.820 -0.078 0.000 2.356 100 A HA 0.706 5.027 4.320 0.001 0.000 0.310 100 A C -1.049 176.464 177.584 -0.118 0.000 1.075 100 A CA -0.470 51.484 52.037 -0.138 0.000 0.746 100 A CB 1.270 20.177 19.000 -0.155 0.000 1.221 100 A HN 1.598 nan 8.150 nan 0.000 0.443 101 V N 2.678 122.479 119.914 -0.189 0.000 2.417 101 V HA 0.462 4.583 4.120 0.001 0.000 0.291 101 V C -1.010 174.969 176.094 -0.190 0.000 1.024 101 V CA -0.264 62.018 62.300 -0.030 0.000 0.861 101 V CB 0.843 32.682 31.823 0.027 0.000 0.985 101 V HN 0.700 nan 8.190 nan 0.000 0.436 102 F N 3.778 123.773 119.950 0.076 0.000 2.415 102 F HA 0.460 4.987 4.527 0.001 0.000 0.348 102 F C 0.439 176.223 175.800 -0.026 0.000 1.119 102 F CA -0.355 57.667 58.000 0.038 0.000 1.069 102 F CB 0.944 39.968 39.000 0.040 0.000 1.124 102 F HN 0.520 nan 8.300 nan 0.000 0.472 103 H N 5.186 124.275 119.070 0.031 0.000 2.786 103 H HA 0.233 4.790 4.556 0.001 0.000 0.284 103 H C -0.205 175.073 175.328 -0.085 0.000 1.104 103 H CA -0.600 55.432 56.048 -0.026 0.000 1.339 103 H CB 0.191 29.972 29.762 0.031 0.000 1.427 103 H HN 0.683 nan 8.280 nan 0.000 0.497 104 N N 2.276 120.917 118.700 -0.099 0.000 2.707 104 N HA -0.221 4.520 4.740 0.001 0.000 0.253 104 N C -0.646 174.931 175.510 0.112 0.000 0.998 104 N CA 1.230 54.285 53.050 0.008 0.000 0.751 104 N CB -0.840 37.556 38.487 -0.152 0.000 0.920 104 N HN 0.577 nan 8.380 nan 0.000 0.539 105 S N -0.991 114.852 115.700 0.238 0.000 2.568 105 S HA 0.665 5.136 4.470 0.001 0.000 0.302 105 S C 0.486 175.495 174.600 0.682 0.000 1.082 105 S CA -0.537 57.940 58.200 0.462 0.000 1.009 105 S CB 1.655 65.098 63.200 0.404 0.000 1.069 105 S HN 0.286 nan 8.310 nan 0.000 0.500 106 V N 2.617 122.988 119.914 0.761 0.000 2.872 106 V HA 0.489 4.610 4.120 0.001 0.000 0.307 106 V C -0.252 176.105 176.094 0.439 0.000 1.072 106 V CA -0.298 62.349 62.300 0.578 0.000 1.148 106 V CB 0.432 32.542 31.823 0.478 0.000 0.954 106 V HN 0.713 nan 8.190 nan 0.000 0.490 107 L N 6.446 127.827 121.223 0.263 0.000 2.417 107 L HA 0.685 5.026 4.340 0.001 0.000 0.259 107 L C -2.505 174.424 176.870 0.098 0.000 1.023 107 L CA -1.803 53.087 54.840 0.083 0.000 0.901 107 L CB 1.070 43.093 42.059 -0.059 0.000 1.227 107 L HN 0.567 nan 8.230 nan 0.000 0.454 108 P HA 0.255 nan 4.420 nan 0.000 0.271 108 P C -1.277 175.989 177.300 -0.057 0.000 1.233 108 P CA -0.019 63.101 63.100 0.033 0.000 0.789 108 P CB 0.608 32.206 31.700 -0.169 0.000 0.951 109 D N -1.898 118.418 120.400 -0.140 0.000 2.758 109 D HA 0.299 4.940 4.640 0.001 0.000 0.262 109 D C 0.400 176.627 176.300 -0.122 0.000 1.113 109 D CA -0.427 53.199 54.000 -0.624 0.000 1.114 109 D CB -0.322 40.078 40.800 -0.666 0.000 1.363 109 D HN 0.345 nan 8.370 nan 0.000 0.617 110 T N -4.103 110.362 114.554 -0.148 0.000 2.985 110 T HA 0.193 4.544 4.350 0.001 0.000 0.254 110 T C 1.050 175.809 174.700 0.098 0.000 1.021 110 T CA 0.133 62.298 62.100 0.109 0.000 0.957 110 T CB 0.169 69.143 68.868 0.177 0.000 1.047 110 T HN 0.225 nan 8.240 nan 0.000 0.511 111 E N 0.687 120.859 120.200 -0.047 0.000 2.318 111 E HA 0.191 4.542 4.350 0.001 0.000 0.193 111 E C -0.103 176.302 176.600 -0.324 0.000 0.998 111 E CA 0.504 56.813 56.400 -0.152 0.000 0.859 111 E CB 0.163 29.692 29.700 -0.286 0.000 0.812 111 E HN 0.747 nan 8.360 nan 0.000 0.492 112 H N -2.118 116.748 119.070 -0.339 0.000 2.754 112 H HA 0.378 4.935 4.556 0.001 0.000 0.352 112 H C -0.050 174.561 175.328 -1.195 0.000 1.213 112 H CA -0.986 54.684 56.048 -0.630 0.000 1.244 112 H CB 0.640 29.788 29.762 -1.023 0.000 1.843 112 H HN 0.115 nan 8.280 nan 0.000 0.587 113 C N 0.508 119.203 119.300 -1.008 0.000 2.702 113 C HA 0.075 4.536 4.460 0.001 0.000 0.411 113 C C -1.163 173.527 174.990 -0.501 0.000 1.286 113 C CA -1.021 57.371 59.018 -1.043 0.000 1.979 113 C CB 0.300 27.850 27.740 -0.318 0.000 2.728 113 C HN 0.665 nan 8.230 nan 0.000 0.652 114 P HA -0.130 nan 4.420 nan 0.000 0.218 114 P C 1.690 178.988 177.300 -0.003 0.000 1.146 114 P CA 2.409 65.379 63.100 -0.218 0.000 0.813 114 P CB -0.101 31.303 31.700 -0.493 0.000 0.778 115 S N -2.980 112.712 115.700 -0.014 0.000 2.562 115 S HA -0.111 4.360 4.470 0.001 0.000 0.221 115 S C 1.838 176.492 174.600 0.090 0.000 0.975 115 S CA -0.140 58.084 58.200 0.040 0.000 0.918 115 S CB -1.376 61.840 63.200 0.027 0.000 0.772 115 S HN 0.049 nan 8.310 nan 0.000 0.531 116 Y N 2.417 122.699 120.300 -0.029 0.000 2.069 116 Y HA -0.202 4.348 4.550 0.001 0.000 0.278 116 Y C 2.329 178.284 175.900 0.091 0.000 1.175 116 Y CA 1.731 59.832 58.100 0.001 0.000 1.134 116 Y CB -0.806 37.633 38.460 -0.034 0.000 0.965 116 Y HN 0.214 nan 8.280 nan 0.000 0.498 117 V N -1.095 118.890 119.914 0.118 0.000 2.667 117 V HA -0.199 3.921 4.120 0.001 0.000 0.252 117 V C 2.157 178.334 176.094 0.137 0.000 1.065 117 V CA 1.410 63.829 62.300 0.198 0.000 1.083 117 V CB -0.257 31.749 31.823 0.305 0.000 0.692 117 V HN 0.360 nan 8.190 nan 0.000 0.468 118 V N -0.166 119.782 119.914 0.057 0.000 2.379 118 V HA -0.165 3.956 4.120 0.001 0.000 0.245 118 V C 2.208 178.244 176.094 -0.098 0.000 1.044 118 V CA 1.926 64.221 62.300 -0.008 0.000 1.036 118 V CB -0.590 31.253 31.823 0.033 0.000 0.664 118 V HN 0.553 nan 8.190 nan 0.000 0.453 119 D N 0.186 120.522 120.400 -0.106 0.000 2.144 119 D HA -0.177 4.464 4.640 0.001 0.000 0.199 119 D C 2.142 178.295 176.300 -0.245 0.000 0.984 119 D CA 1.262 55.175 54.000 -0.146 0.000 0.834 119 D CB -0.098 40.638 40.800 -0.107 0.000 0.955 119 D HN 0.307 nan 8.370 nan 0.000 0.465 120 K N 0.810 120.993 120.400 -0.362 0.000 2.062 120 K HA -0.070 4.251 4.320 0.001 0.000 0.205 120 K C 1.964 178.303 176.600 -0.435 0.000 1.051 120 K CA 0.398 56.366 56.287 -0.531 0.000 0.941 120 K CB -0.520 31.365 32.500 -1.026 0.000 0.719 120 K HN 0.049 nan 8.250 nan 0.000 0.440 121 L N 0.162 121.071 121.223 -0.523 0.000 2.083 121 L HA -0.075 4.266 4.340 0.001 0.000 0.209 121 L C 1.762 178.423 176.870 -0.349 0.000 1.083 121 L CA 1.723 56.017 54.840 -0.910 0.000 0.752 121 L CB -0.399 41.014 42.059 -1.077 0.000 0.899 121 L HN 0.216 nan 8.230 nan 0.000 0.433 122 M N -0.692 118.800 119.600 -0.181 0.000 2.394 122 M HA -0.119 4.362 4.480 0.001 0.000 0.264 122 M C 2.102 178.360 176.300 -0.069 0.000 1.073 122 M CA 1.185 56.461 55.300 -0.040 0.000 1.111 122 M CB -1.095 31.453 32.600 -0.087 0.000 1.401 122 M HN 0.517 nan 8.290 nan 0.000 0.448 123 E N 0.185 120.297 120.200 -0.146 0.000 2.076 123 E HA -0.095 4.255 4.350 0.001 0.000 0.190 123 E C 1.850 178.381 176.600 -0.115 0.000 0.979 123 E CA 0.968 57.283 56.400 -0.140 0.000 0.807 123 E CB 0.380 29.964 29.700 -0.193 0.000 0.761 123 E HN 0.246 nan 8.360 nan 0.000 0.454 124 V N 0.348 120.182 119.914 -0.133 0.000 2.591 124 V HA -0.082 4.039 4.120 0.001 0.000 0.249 124 V C 0.799 176.914 176.094 0.035 0.000 1.053 124 V CA 1.044 63.307 62.300 -0.063 0.000 1.068 124 V CB -0.160 31.622 31.823 -0.069 0.000 0.689 124 V HN 0.219 nan 8.190 nan 0.000 0.462 125 F N 2.377 122.255 119.950 -0.121 0.000 2.686 125 F HA 0.460 4.988 4.527 0.002 0.000 0.365 125 F C -1.820 174.054 175.800 0.125 0.000 1.196 125 F CA -2.097 55.872 58.000 -0.053 0.000 1.198 125 F CB 1.692 40.597 39.000 -0.158 0.000 1.454 125 F HN -0.020 nan 8.300 nan 0.000 0.539 126 P HA -0.006 nan 4.420 nan 0.000 0.234 126 P C -0.145 177.193 177.300 0.064 0.000 1.175 126 P CA 0.633 63.737 63.100 0.007 0.000 0.801 126 P CB 0.491 32.151 31.700 -0.067 0.000 0.891 127 D N -0.275 120.030 120.400 -0.157 0.000 2.412 127 D HA 0.114 4.755 4.640 0.001 0.000 0.224 127 D C -0.587 175.737 176.300 0.040 0.000 1.093 127 D CA -0.610 53.361 54.000 -0.049 0.000 0.850 127 D CB 0.066 40.770 40.800 -0.160 0.000 1.046 127 D HN -0.121 nan 8.370 nan 0.000 0.507 128 W N 4.856 126.184 121.300 0.046 0.000 3.269 128 W HA 0.249 4.910 4.660 0.001 0.000 0.413 128 W C 1.358 177.973 176.519 0.159 0.000 1.057 128 W CA -0.589 56.892 57.345 0.228 0.000 1.953 128 W CB -0.472 29.166 29.460 0.296 0.000 1.053 128 W HN 0.457 nan 8.180 nan 0.000 0.753 129 K N 0.302 120.846 120.400 0.239 0.000 1.692 129 K HA -0.324 3.997 4.320 0.001 0.000 0.132 129 K C 0.858 177.546 176.600 0.146 0.000 1.028 129 K CA 2.200 58.580 56.287 0.155 0.000 0.304 129 K CB -1.470 31.115 32.500 0.141 0.000 0.686 129 K HN 0.187 nan 8.250 nan 0.000 0.815 130 D N 1.561 122.034 120.400 0.121 0.000 2.324 130 D HA 0.015 4.656 4.640 0.001 0.000 0.235 130 D C -0.046 176.275 176.300 0.036 0.000 1.095 130 D CA 0.382 54.425 54.000 0.072 0.000 0.871 130 D CB -0.447 40.385 40.800 0.053 0.000 0.906 130 D HN 0.229 nan 8.370 nan 0.000 0.522 131 T N 1.414 116.012 114.554 0.073 0.000 2.908 131 T HA 0.217 4.568 4.350 0.001 0.000 0.301 131 T C 0.592 175.131 174.700 -0.268 0.000 1.019 131 T CA 0.249 62.319 62.100 -0.050 0.000 1.152 131 T CB 0.676 69.581 68.868 0.062 0.000 0.966 131 T HN 0.372 nan 8.240 nan 0.000 0.540 132 T N 1.441 115.809 114.554 -0.309 0.000 2.929 132 T HA 0.672 5.023 4.350 0.001 0.000 0.284 132 T C -0.987 173.432 174.700 -0.469 0.000 1.014 132 T CA -0.801 61.139 62.100 -0.268 0.000 1.051 132 T CB 0.757 69.577 68.868 -0.080 0.000 1.028 132 T HN 0.448 nan 8.240 nan 0.000 0.485 133 Y N 0.793 121.141 120.300 0.079 0.000 2.536 133 Y HA 0.715 5.266 4.550 0.001 0.000 0.347 133 Y C -0.341 175.649 175.900 0.150 0.000 1.000 133 Y CA -1.448 56.667 58.100 0.025 0.000 1.051 133 Y CB 1.899 40.309 38.460 -0.082 0.000 1.259 133 Y HN 0.905 nan 8.280 nan 0.000 0.468 134 F N -1.682 118.353 119.950 0.141 0.000 2.715 134 F HA 0.906 5.434 4.527 0.001 0.000 0.318 134 F C -0.917 174.930 175.800 0.078 0.000 1.141 134 F CA -1.237 56.818 58.000 0.092 0.000 0.950 134 F CB 1.421 40.468 39.000 0.077 0.000 1.374 134 F HN 0.397 nan 8.300 nan 0.000 0.477 135 T N -0.638 114.044 114.554 0.213 0.000 2.900 135 T HA 0.787 5.138 4.350 0.001 0.000 0.295 135 T C -1.467 173.399 174.700 0.278 0.000 1.044 135 T CA -0.638 61.488 62.100 0.044 0.000 0.995 135 T CB 1.890 70.748 68.868 -0.018 0.000 1.072 135 T HN 1.239 nan 8.240 nan 0.000 0.473 136 Y N -1.424 118.932 120.300 0.094 0.000 2.615 136 Y HA 0.807 5.358 4.550 0.001 0.000 0.341 136 Y C -0.810 175.135 175.900 0.076 0.000 1.089 136 Y CA -1.264 56.910 58.100 0.125 0.000 1.049 136 Y CB 1.056 39.631 38.460 0.192 0.000 1.296 136 Y HN 0.661 nan 8.280 nan 0.000 0.470 137 T N 3.118 117.828 114.554 0.260 0.000 2.823 137 T HA 0.523 4.874 4.350 0.001 0.000 0.279 137 T C -1.084 173.760 174.700 0.240 0.000 0.998 137 T CA -0.822 61.365 62.100 0.145 0.000 0.994 137 T CB 0.954 69.882 68.868 0.101 0.000 0.960 137 T HN 0.436 nan 8.240 nan 0.000 0.448 138 K N 2.401 122.905 120.400 0.174 0.000 2.553 138 K HA 0.212 4.533 4.320 0.001 0.000 0.250 138 K C -1.014 175.658 176.600 0.120 0.000 0.953 138 K CA -0.528 55.877 56.287 0.197 0.000 0.800 138 K CB 1.684 34.375 32.500 0.317 0.000 1.243 138 K HN 0.660 nan 8.250 nan 0.000 0.435 139 D N 2.235 122.694 120.400 0.098 0.000 2.701 139 D HA -0.204 4.437 4.640 0.001 0.000 0.235 139 D C 0.713 177.045 176.300 0.054 0.000 1.155 139 D CA 1.915 55.957 54.000 0.070 0.000 0.649 139 D CB -1.001 39.840 40.800 0.067 0.000 1.050 139 D HN 1.038 nan 8.370 nan 0.000 0.425 140 G N -1.255 107.576 108.800 0.052 0.000 2.162 140 G HA2 -0.345 3.616 3.960 0.001 0.000 0.260 140 G HA3 -0.345 3.616 3.960 0.001 0.000 0.260 140 G C 0.227 175.143 174.900 0.028 0.000 0.976 140 G CA 0.684 45.806 45.100 0.037 0.000 0.655 140 G HN 0.364 nan 8.290 nan 0.000 0.533 141 K N 0.430 120.848 120.400 0.029 0.000 2.259 141 K HA 0.493 4.814 4.320 0.001 0.000 0.249 141 K C -0.263 176.321 176.600 -0.028 0.000 0.942 141 K CA -0.839 55.452 56.287 0.006 0.000 0.816 141 K CB 1.950 34.460 32.500 0.017 0.000 1.155 141 K HN 0.389 nan 8.250 nan 0.000 0.428 142 E N 3.343 123.508 120.200 -0.058 0.000 2.152 142 E HA 0.232 4.583 4.350 0.001 0.000 0.285 142 E C -0.722 175.757 176.600 -0.202 0.000 1.043 142 E CA -0.317 56.013 56.400 -0.116 0.000 0.839 142 E CB 0.484 30.134 29.700 -0.084 0.000 1.069 142 E HN 0.400 nan 8.360 nan 0.000 0.399 143 I N 3.546 123.876 120.570 -0.400 0.000 2.412 143 I HA 0.170 4.340 4.170 0.001 0.000 0.296 143 I C -0.015 175.734 176.117 -0.612 0.000 0.987 143 I CA -0.666 60.310 61.300 -0.539 0.000 1.180 143 I CB 2.081 39.612 38.000 -0.783 0.000 1.340 143 I HN 0.409 nan 8.210 nan 0.000 0.455 144 T N 4.808 119.085 114.554 -0.463 0.000 2.728 144 T HA 0.380 4.730 4.350 0.001 0.000 0.296 144 T C 0.398 174.772 174.700 -0.543 0.000 0.940 144 T CA -0.537 61.306 62.100 -0.429 0.000 1.013 144 T CB 0.917 69.599 68.868 -0.311 0.000 0.912 144 T HN 0.790 nan 8.240 nan 0.000 0.484 145 G N 2.568 110.867 108.800 -0.835 0.000 2.477 145 G HA2 0.734 4.695 3.960 0.001 0.000 0.304 145 G HA3 0.734 4.695 3.960 0.001 0.000 0.304 145 G C -0.688 173.767 174.900 -0.741 0.000 1.175 145 G CA -0.836 43.605 45.100 -1.098 0.000 0.907 145 G HN 0.863 nan 8.290 nan 0.000 0.509 146 L N -1.921 119.111 121.223 -0.319 0.000 2.465 146 L HA 0.887 5.228 4.340 0.001 0.000 0.257 146 L C -1.047 175.853 176.870 0.049 0.000 0.988 146 L CA -1.259 53.488 54.840 -0.155 0.000 0.827 146 L CB 2.578 44.517 42.059 -0.200 0.000 1.397 146 L HN 0.476 nan 8.230 nan 0.000 0.410 147 K N 2.782 123.183 120.400 0.002 0.000 2.545 147 K HA 0.546 4.867 4.320 0.001 0.000 0.252 147 K C -1.134 175.482 176.600 0.025 0.000 0.948 147 K CA -0.648 55.674 56.287 0.059 0.000 0.827 147 K CB 1.597 34.125 32.500 0.046 0.000 1.128 147 K HN 0.750 nan 8.250 nan 0.000 0.429 148 L N 3.296 124.601 121.223 0.136 0.000 2.601 148 L HA 0.069 4.410 4.340 0.001 0.000 0.277 148 L C 1.124 178.105 176.870 0.185 0.000 1.219 148 L CA 0.013 54.984 54.840 0.218 0.000 0.915 148 L CB 0.135 42.381 42.059 0.312 0.000 1.160 148 L HN 0.757 nan 8.230 nan 0.000 0.494 149 G N 2.059 110.961 108.800 0.170 0.000 2.483 149 G HA2 0.153 4.114 3.960 0.001 0.000 0.248 149 G HA3 0.153 4.114 3.960 0.001 0.000 0.248 149 G C 0.584 175.687 174.900 0.338 0.000 1.248 149 G CA -0.520 44.660 45.100 0.134 0.000 0.838 149 G HN 0.492 nan 8.290 nan 0.000 0.566 150 F N 0.901 120.914 119.950 0.105 0.000 2.216 150 F HA -0.041 4.487 4.527 0.001 0.000 0.300 150 F C 2.941 178.872 175.800 0.218 0.000 1.085 150 F CA 1.371 59.467 58.000 0.159 0.000 1.326 150 F CB -1.014 38.049 39.000 0.106 0.000 1.027 150 F HN 0.378 nan 8.300 nan 0.000 0.497 151 T N 0.569 115.318 114.554 0.325 0.000 2.857 151 T HA -0.126 4.225 4.350 0.001 0.000 0.266 151 T C 2.137 176.939 174.700 0.170 0.000 1.048 151 T CA 0.778 62.996 62.100 0.196 0.000 1.139 151 T CB -0.541 68.411 68.868 0.139 0.000 0.874 151 T HN 0.123 nan 8.240 nan 0.000 0.455 152 L N 0.842 122.186 121.223 0.201 0.000 2.046 152 L HA 0.002 4.343 4.340 0.001 0.000 0.208 152 L C 2.062 179.050 176.870 0.197 0.000 1.077 152 L CA 1.418 56.367 54.840 0.182 0.000 0.747 152 L CB -0.660 41.522 42.059 0.204 0.000 0.896 152 L HN 0.104 nan 8.230 nan 0.000 0.432 153 L N -0.380 121.022 121.223 0.298 0.000 2.017 153 L HA -0.191 4.150 4.340 0.001 0.000 0.208 153 L C 2.772 179.838 176.870 0.326 0.000 1.073 153 L CA 1.775 56.859 54.840 0.407 0.000 0.745 153 L CB -1.063 41.248 42.059 0.420 0.000 0.894 153 L HN 0.350 nan 8.230 nan 0.000 0.432 154 R N 0.181 120.738 120.500 0.094 0.000 2.066 154 R HA -0.124 4.216 4.340 0.001 0.000 0.232 154 R C 2.104 178.329 176.300 -0.125 0.000 1.131 154 R CA 1.852 57.740 56.100 -0.352 0.000 0.955 154 R CB -0.376 29.595 30.300 -0.548 0.000 0.851 154 R HN 0.515 nan 8.270 nan 0.000 0.432 155 E N -1.212 118.976 120.200 -0.021 0.000 2.166 155 E HA 0.039 4.390 4.350 0.001 0.000 0.192 155 E C 1.271 177.880 176.600 0.016 0.000 0.967 155 E CA 1.078 57.477 56.400 -0.002 0.000 0.840 155 E CB 0.136 29.850 29.700 0.024 0.000 0.795 155 E HN 0.432 nan 8.360 nan 0.000 0.470 156 N N -0.611 118.103 118.700 0.023 0.000 2.463 156 N HA 0.060 4.801 4.740 0.001 0.000 0.183 156 N C 1.128 176.566 175.510 -0.120 0.000 1.064 156 N CA 0.229 53.244 53.050 -0.059 0.000 0.879 156 N CB 0.457 38.879 38.487 -0.108 0.000 1.148 156 N HN -0.060 nan 8.380 nan 0.000 0.451 157 L N -1.093 120.128 121.223 -0.003 0.000 2.362 157 L HA 0.203 4.544 4.340 0.001 0.000 0.204 157 L C 0.070 176.888 176.870 -0.087 0.000 1.060 157 L CA 0.978 55.811 54.840 -0.012 0.000 0.827 157 L CB 0.006 42.157 42.059 0.152 0.000 1.027 157 L HN 0.147 nan 8.230 nan 0.000 0.474 158 Y N -0.866 119.476 120.300 0.069 0.000 2.734 158 Y HA 0.177 4.728 4.550 0.001 0.000 0.278 158 Y C 1.859 177.754 175.900 -0.008 0.000 1.108 158 Y CA -0.400 57.739 58.100 0.065 0.000 1.211 158 Y CB -0.721 37.827 38.460 0.147 0.000 1.182 158 Y HN -0.006 nan 8.280 nan 0.000 0.547 159 T N 0.056 114.649 114.554 0.066 0.000 2.620 159 T HA -0.240 4.111 4.350 0.001 0.000 0.267 159 T C 1.509 176.214 174.700 0.008 0.000 1.044 159 T CA 1.663 63.773 62.100 0.015 0.000 1.161 159 T CB -0.161 68.708 68.868 0.001 0.000 0.862 159 T HN 0.382 nan 8.240 nan 0.000 0.438 160 L N 0.228 121.461 121.223 0.017 0.000 2.769 160 L HA 0.267 4.608 4.340 0.001 0.000 0.240 160 L C 0.362 177.254 176.870 0.037 0.000 1.163 160 L CA -0.613 54.235 54.840 0.014 0.000 0.962 160 L CB 0.050 42.108 42.059 -0.001 0.000 1.258 160 L HN 0.277 nan 8.230 nan 0.000 0.513 161 C N 0.959 120.309 119.300 0.083 0.000 2.604 161 C HA 0.450 4.911 4.460 0.001 0.000 0.396 161 C C 1.593 176.652 174.990 0.114 0.000 1.282 161 C CA -0.861 58.236 59.018 0.132 0.000 2.292 161 C CB 0.507 28.417 27.740 0.284 0.000 2.633 161 C HN 0.527 nan 8.230 nan 0.000 0.620 162 G N 2.521 111.386 108.800 0.108 0.000 2.664 162 G HA2 0.262 4.223 3.960 0.001 0.000 0.242 162 G HA3 0.262 4.223 3.960 0.001 0.000 0.242 162 G C -0.920 174.044 174.900 0.107 0.000 1.225 162 G CA -0.426 44.726 45.100 0.086 0.000 0.849 162 G HN 0.627 nan 8.290 nan 0.000 0.581 163 P HA -0.123 nan 4.420 nan 0.000 0.220 163 P C 1.350 178.693 177.300 0.070 0.000 1.148 163 P CA 1.324 64.489 63.100 0.107 0.000 0.803 163 P CB 0.245 31.985 31.700 0.067 0.000 0.782 164 E N 1.072 121.297 120.200 0.043 0.000 2.285 164 E HA -0.141 4.210 4.350 0.001 0.000 0.194 164 E C 1.516 178.120 176.600 0.007 0.000 0.997 164 E CA 0.933 57.334 56.400 0.002 0.000 0.845 164 E CB -0.637 29.070 29.700 0.012 0.000 0.782 164 E HN 0.354 nan 8.360 nan 0.000 0.491 165 E N -0.075 120.176 120.200 0.085 0.000 2.086 165 E HA -0.110 4.241 4.350 0.001 0.000 0.190 165 E C 1.853 178.480 176.600 0.045 0.000 0.975 165 E CA 0.773 57.262 56.400 0.149 0.000 0.813 165 E CB -0.361 29.493 29.700 0.257 0.000 0.768 165 E HN 0.223 nan 8.360 nan 0.000 0.457 166 Y N 2.358 122.585 120.300 -0.121 0.000 2.274 166 Y HA -0.214 4.337 4.550 0.001 0.000 0.290 166 Y C 2.137 177.811 175.900 -0.378 0.000 1.145 166 Y CA 1.671 59.570 58.100 -0.335 0.000 1.203 166 Y CB -0.046 38.303 38.460 -0.185 0.000 0.984 166 Y HN -0.052 nan 8.280 nan 0.000 0.533 167 E N 0.323 120.274 120.200 -0.415 0.000 2.077 167 E HA -0.174 4.177 4.350 0.001 0.000 0.193 167 E C 2.164 178.454 176.600 -0.515 0.000 0.989 167 E CA 1.681 57.777 56.400 -0.506 0.000 0.800 167 E CB -0.582 28.946 29.700 -0.287 0.000 0.746 167 E HN 0.587 nan 8.360 nan 0.000 0.452 168 L N -0.165 120.812 121.223 -0.409 0.000 2.042 168 L HA -0.223 4.118 4.340 0.001 0.000 0.210 168 L C 2.461 178.891 176.870 -0.734 0.000 1.076 168 L CA 1.270 55.805 54.840 -0.508 0.000 0.749 168 L CB -0.550 41.294 42.059 -0.359 0.000 0.893 168 L HN 0.239 nan 8.230 nan 0.000 0.432 169 A N 0.026 122.472 122.820 -0.623 0.000 1.902 169 A HA -0.222 4.099 4.320 0.001 0.000 0.217 169 A C 2.289 179.517 177.584 -0.594 0.000 1.181 169 A CA 1.720 53.418 52.037 -0.566 0.000 0.623 169 A CB -0.321 18.210 19.000 -0.781 0.000 0.818 169 A HN 0.328 nan 8.150 nan 0.000 0.443 170 K N -0.912 118.988 120.400 -0.833 0.000 2.097 170 K HA -0.019 4.302 4.320 0.001 0.000 0.205 170 K C 1.993 178.278 176.600 -0.524 0.000 1.050 170 K CA 1.638 57.341 56.287 -0.974 0.000 0.938 170 K CB -0.242 31.385 32.500 -1.455 0.000 0.718 170 K HN 0.509 nan 8.250 nan 0.000 0.442 171 M N -0.040 119.255 119.600 -0.508 0.000 2.236 171 M HA -0.058 4.423 4.480 0.001 0.000 0.266 171 M C 1.684 177.758 176.300 -0.377 0.000 1.070 171 M CA 1.391 56.464 55.300 -0.378 0.000 1.137 171 M CB 0.160 32.527 32.600 -0.388 0.000 1.378 171 M HN 0.076 nan 8.290 nan 0.000 0.426 172 L N -0.957 119.928 121.223 -0.563 0.000 2.609 172 L HA 0.132 4.473 4.340 0.001 0.000 0.230 172 L C 0.866 177.565 176.870 -0.285 0.000 1.087 172 L CA -0.231 54.247 54.840 -0.604 0.000 0.874 172 L CB -0.112 41.130 42.059 -1.361 0.000 1.114 172 L HN 0.225 nan 8.230 nan 0.000 0.488 173 T N -0.167 114.282 114.554 -0.174 0.000 2.916 173 T HA 0.305 4.656 4.350 0.001 0.000 0.303 173 T C 0.184 174.913 174.700 0.047 0.000 1.025 173 T CA -0.309 61.804 62.100 0.022 0.000 1.142 173 T CB 1.097 69.967 68.868 0.004 0.000 0.947 173 T HN 0.156 nan 8.240 nan 0.000 0.544 174 R N 1.343 121.900 120.500 0.095 0.000 2.902 174 R HA 0.450 4.791 4.340 0.001 0.000 0.258 174 R C -0.125 176.245 176.300 0.117 0.000 1.071 174 R CA -1.200 54.953 56.100 0.087 0.000 1.024 174 R CB 1.535 31.890 30.300 0.093 0.000 1.184 174 R HN 0.609 nan 8.270 nan 0.000 0.492 175 K N 0.426 120.893 120.400 0.111 0.000 2.489 175 K HA 0.138 4.459 4.320 0.001 0.000 0.278 175 K C 0.231 176.932 176.600 0.170 0.000 1.000 175 K CA 0.293 56.693 56.287 0.187 0.000 1.012 175 K CB 0.538 33.175 32.500 0.229 0.000 0.903 175 K HN 0.729 nan 8.250 nan 0.000 0.485 176 G N 0.141 109.018 108.800 0.129 0.000 3.021 176 G HA2 0.554 4.515 3.960 0.001 0.000 0.290 176 G HA3 0.554 4.515 3.960 0.001 0.000 0.290 176 G C -1.395 173.400 174.900 -0.175 0.000 1.291 176 G CA -0.454 44.644 45.100 -0.002 0.000 0.834 176 G HN 0.468 nan 8.290 nan 0.000 0.564 177 S N -1.846 113.611 115.700 -0.405 0.000 2.543 177 S HA 0.374 4.845 4.470 0.001 0.000 0.274 177 S C 0.235 174.492 174.600 -0.572 0.000 1.149 177 S CA -0.614 57.191 58.200 -0.657 0.000 0.866 177 S CB 1.346 63.814 63.200 -1.220 0.000 1.111 177 S HN 0.493 nan 8.310 nan 0.000 0.457 178 L N 2.872 123.928 121.223 -0.278 0.000 2.418 178 L HA 0.338 4.679 4.340 0.001 0.000 0.218 178 L C 0.071 177.131 176.870 0.317 0.000 1.125 178 L CA 0.295 55.209 54.840 0.124 0.000 0.835 178 L CB -0.434 41.671 42.059 0.077 0.000 0.953 178 L HN 0.872 nan 8.230 nan 0.000 0.454 179 F N 0.022 120.034 119.950 0.104 0.000 3.048 179 F HA -0.363 4.165 4.527 0.002 0.000 0.269 179 F C 1.791 177.654 175.800 0.105 0.000 0.960 179 F CA 0.906 58.968 58.000 0.102 0.000 0.909 179 F CB -2.045 37.081 39.000 0.210 0.000 0.837 179 F HN 0.253 nan 8.300 nan 0.000 0.768 180 Q N 1.601 121.476 119.800 0.125 0.000 2.061 180 Q HA -0.268 4.073 4.340 0.001 0.000 0.204 180 Q C 2.318 178.350 176.000 0.053 0.000 0.984 180 Q CA 2.030 57.876 55.803 0.072 0.000 0.846 180 Q CB -0.063 28.663 28.738 -0.020 0.000 0.902 180 Q HN 0.712 nan 8.270 nan 0.000 0.421 181 N N 0.289 119.004 118.700 0.026 0.000 2.396 181 N HA -0.141 4.600 4.740 0.001 0.000 0.180 181 N C 1.535 177.075 175.510 0.050 0.000 1.028 181 N CA 0.985 54.045 53.050 0.017 0.000 0.893 181 N CB -0.238 38.238 38.487 -0.017 0.000 0.967 181 N HN 0.302 nan 8.380 nan 0.000 0.440 182 I N 1.000 121.631 120.570 0.102 0.000 2.406 182 I HA -0.017 4.154 4.170 0.001 0.000 0.249 182 I C 2.368 178.542 176.117 0.094 0.000 1.122 182 I CA 0.372 61.740 61.300 0.112 0.000 1.431 182 I CB -0.994 37.115 38.000 0.182 0.000 1.087 182 I HN 0.066 nan 8.210 nan 0.000 0.424 183 L N 0.952 122.245 121.223 0.116 0.000 2.141 183 L HA -0.128 4.213 4.340 0.001 0.000 0.209 183 L C 2.750 179.621 176.870 0.002 0.000 1.094 183 L CA 1.145 56.018 54.840 0.055 0.000 0.763 183 L CB -0.567 41.533 42.059 0.068 0.000 0.908 183 L HN 0.177 nan 8.230 nan 0.000 0.437 184 A N -0.226 122.609 122.820 0.024 0.000 2.015 184 A HA -0.172 4.149 4.320 0.001 0.000 0.219 184 A C 2.169 179.774 177.584 0.036 0.000 1.163 184 A CA 1.419 53.468 52.037 0.020 0.000 0.646 184 A CB -0.186 18.829 19.000 0.026 0.000 0.806 184 A HN 0.331 nan 8.150 nan 0.000 0.448 185 K N -1.015 119.407 120.400 0.036 0.000 2.358 185 K HA 0.107 4.428 4.320 0.001 0.000 0.197 185 K C 0.755 177.378 176.600 0.037 0.000 1.025 185 K CA -0.346 55.967 56.287 0.043 0.000 1.104 185 K CB 0.319 32.839 32.500 0.034 0.000 0.855 185 K HN 0.347 nan 8.250 nan 0.000 0.531 186 R N 2.854 123.362 120.500 0.013 0.000 2.543 186 R HA 0.077 4.418 4.340 0.001 0.000 0.277 186 R C -2.316 173.986 176.300 0.004 0.000 1.074 186 R CA -1.471 54.617 56.100 -0.020 0.000 1.076 186 R CB 0.308 30.556 30.300 -0.085 0.000 0.993 186 R HN -0.125 nan 8.270 nan 0.000 0.459 187 P HA -0.123 nan 4.420 nan 0.000 0.263 187 P C -0.556 176.755 177.300 0.018 0.000 1.175 187 P CA 0.439 63.558 63.100 0.031 0.000 0.761 187 P CB 0.157 31.848 31.700 -0.015 0.000 0.794 188 F N 1.958 121.779 119.950 -0.215 0.000 2.545 188 F HA 0.086 4.614 4.527 0.001 0.000 0.348 188 F C 1.331 176.985 175.800 -0.245 0.000 1.163 188 F CA -0.014 57.829 58.000 -0.260 0.000 1.331 188 F CB -0.728 38.202 39.000 -0.115 0.000 1.138 188 F HN 0.172 nan 8.300 nan 0.000 0.602 189 F N 0.318 120.357 119.950 0.148 0.000 2.518 189 F HA 0.206 4.733 4.527 0.001 0.000 0.359 189 F C 1.037 176.948 175.800 0.185 0.000 1.118 189 F CA -0.686 57.383 58.000 0.115 0.000 1.287 189 F CB -0.024 38.992 39.000 0.025 0.000 1.132 189 F HN 0.399 nan 8.300 nan 0.000 0.587 190 T N -0.458 114.316 114.554 0.366 0.000 2.913 190 T HA 0.311 4.662 4.350 0.001 0.000 0.287 190 T C 0.885 175.727 174.700 0.237 0.000 1.008 190 T CA -0.851 61.394 62.100 0.241 0.000 1.067 190 T CB 1.253 70.219 68.868 0.164 0.000 0.996 190 T HN 0.633 nan 8.240 nan 0.000 0.513 191 K N 0.558 121.054 120.400 0.160 0.000 2.103 191 K HA -0.056 4.265 4.320 0.001 0.000 0.204 191 K C 2.363 179.021 176.600 0.096 0.000 1.052 191 K CA 1.179 57.541 56.287 0.125 0.000 0.945 191 K CB 0.048 32.600 32.500 0.086 0.000 0.722 191 K HN 0.805 nan 8.250 nan 0.000 0.443 192 E N 0.672 120.924 120.200 0.087 0.000 2.285 192 E HA -0.065 4.286 4.350 0.001 0.000 0.194 192 E C 1.593 178.239 176.600 0.076 0.000 0.997 192 E CA 1.270 57.709 56.400 0.065 0.000 0.845 192 E CB -0.068 29.661 29.700 0.049 0.000 0.782 192 E HN 0.281 nan 8.360 nan 0.000 0.491 193 G N 0.654 109.523 108.800 0.116 0.000 2.548 193 G HA2 -0.137 3.824 3.960 0.001 0.000 0.221 193 G HA3 -0.137 3.824 3.960 0.001 0.000 0.221 193 G C 1.247 176.252 174.900 0.175 0.000 1.796 193 G CA 0.296 45.476 45.100 0.133 0.000 0.889 193 G HN 0.228 nan 8.290 nan 0.000 0.599 194 Y N 2.125 122.487 120.300 0.103 0.000 2.151 194 Y HA -0.092 4.458 4.550 0.001 0.000 0.284 194 Y C 2.707 178.690 175.900 0.138 0.000 1.166 194 Y CA 1.880 60.041 58.100 0.101 0.000 1.163 194 Y CB -0.662 37.840 38.460 0.071 0.000 0.974 194 Y HN 0.157 nan 8.280 nan 0.000 0.511 195 G N -1.171 107.642 108.800 0.021 0.000 2.448 195 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 195 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 195 G C 1.771 176.628 174.900 -0.071 0.000 1.127 195 G CA 1.242 46.321 45.100 -0.036 0.000 0.766 195 G HN 0.549 nan 8.290 nan 0.000 0.552 196 S N 0.222 115.907 115.700 -0.025 0.000 2.489 196 S HA 0.152 4.623 4.470 0.001 0.000 0.228 196 S C 1.283 175.857 174.600 -0.043 0.000 0.995 196 S CA 0.052 58.238 58.200 -0.023 0.000 0.934 196 S CB -0.477 62.730 63.200 0.012 0.000 0.771 196 S HN 0.580 nan 8.310 nan 0.000 0.522 197 I N -0.779 119.755 120.570 -0.060 0.000 2.662 197 I HA 0.555 4.726 4.170 0.001 0.000 0.291 197 I C -0.161 175.896 176.117 -0.100 0.000 1.046 197 I CA -1.119 60.151 61.300 -0.050 0.000 1.361 197 I CB 0.510 38.514 38.000 0.007 0.000 1.429 197 I HN -0.259 nan 8.210 nan 0.000 0.558 198 K N 4.261 124.584 120.400 -0.127 0.000 2.412 198 K HA 0.264 4.585 4.320 0.001 0.000 0.281 198 K C -0.918 175.582 176.600 -0.167 0.000 1.027 198 K CA 0.287 56.430 56.287 -0.239 0.000 0.989 198 K CB 0.505 32.693 32.500 -0.521 0.000 0.935 198 K HN 0.540 nan 8.250 nan 0.000 0.475 199 K N 3.589 123.929 120.400 -0.101 0.000 2.463 199 K HA 0.405 4.726 4.320 0.001 0.000 0.255 199 K C -0.977 175.705 176.600 0.135 0.000 0.942 199 K CA -0.667 55.706 56.287 0.143 0.000 0.814 199 K CB 1.421 33.974 32.500 0.088 0.000 1.122 199 K HN 0.286 nan 8.250 nan 0.000 0.425 200 I N 2.853 123.597 120.570 0.290 0.000 2.362 200 I HA 0.224 4.395 4.170 0.001 0.000 0.289 200 I C -0.966 175.439 176.117 0.479 0.000 0.994 200 I CA -0.645 60.853 61.300 0.330 0.000 1.158 200 I CB 0.853 39.039 38.000 0.311 0.000 1.315 200 I HN 0.484 nan 8.210 nan 0.000 0.451 201 Y N 6.696 127.169 120.300 0.288 0.000 2.342 201 Y HA 0.678 5.229 4.550 0.001 0.000 0.338 201 Y C -0.769 175.350 175.900 0.365 0.000 0.965 201 Y CA -0.641 57.626 58.100 0.278 0.000 1.159 201 Y CB 1.091 39.590 38.460 0.066 0.000 1.157 201 Y HN 0.304 nan 8.280 nan 0.000 0.486 202 V N 7.418 127.409 119.914 0.129 0.000 2.459 202 V HA 0.457 4.578 4.120 0.001 0.000 0.295 202 V C -0.769 175.403 176.094 0.129 0.000 1.029 202 V CA -0.662 61.756 62.300 0.196 0.000 0.874 202 V CB 0.993 32.854 31.823 0.064 0.000 0.985 202 V HN 0.828 nan 8.190 nan 0.000 0.438 203 W N 2.842 124.120 121.300 -0.037 0.000 3.005 203 W HA 0.690 5.351 4.660 0.001 0.000 0.343 203 W C -1.509 175.017 176.519 0.012 0.000 1.243 203 W CA -0.936 56.391 57.345 -0.031 0.000 1.186 203 W CB 1.367 30.906 29.460 0.132 0.000 1.453 203 W HN 0.580 nan 8.180 nan 0.000 0.575 204 T N 0.801 115.225 114.554 -0.217 0.000 2.876 204 T HA 0.267 4.618 4.350 0.001 0.000 0.289 204 T C 0.354 174.835 174.700 -0.365 0.000 1.014 204 T CA 0.023 61.858 62.100 -0.441 0.000 0.986 204 T CB 1.163 69.901 68.868 -0.217 0.000 1.021 204 T HN 0.425 nan 8.240 nan 0.000 0.458 205 D N 2.671 122.747 120.400 -0.540 0.000 2.363 205 D HA -0.034 4.607 4.640 0.001 0.000 0.226 205 D C 1.182 177.485 176.300 0.004 0.000 1.020 205 D CA 0.587 54.495 54.000 -0.153 0.000 0.892 205 D CB 0.208 40.918 40.800 -0.150 0.000 0.900 205 D HN 0.468 nan 8.370 nan 0.000 0.531 206 Q N 0.082 119.858 119.800 -0.040 0.000 2.360 206 Q HA 0.022 4.363 4.340 0.001 0.000 0.202 206 Q C -0.039 175.977 176.000 0.027 0.000 0.915 206 Q CA 0.046 55.846 55.803 -0.005 0.000 0.943 206 Q CB 0.196 28.912 28.738 -0.037 0.000 1.064 206 Q HN 0.376 nan 8.270 nan 0.000 0.511 207 D N 1.828 122.273 120.400 0.074 0.000 2.401 207 D HA -0.055 4.586 4.640 0.001 0.000 0.254 207 D C 0.558 176.896 176.300 0.063 0.000 1.192 207 D CA 0.310 54.369 54.000 0.098 0.000 0.885 207 D CB 0.867 41.798 40.800 0.218 0.000 1.147 207 D HN -0.059 nan 8.370 nan 0.000 0.478 208 E N 3.415 123.604 120.200 -0.018 0.000 2.489 208 E HA 0.025 4.375 4.350 0.001 0.000 0.193 208 E C 1.109 177.581 176.600 -0.215 0.000 1.057 208 E CA 0.026 56.398 56.400 -0.047 0.000 0.866 208 E CB 0.736 30.420 29.700 -0.027 0.000 0.916 208 E HN 0.647 nan 8.360 nan 0.000 0.500 209 I N -1.668 118.653 120.570 -0.416 0.000 3.873 209 I HA 0.063 4.234 4.170 0.001 0.000 0.284 209 I C -0.247 175.634 176.117 -0.393 0.000 1.186 209 I CA 0.088 60.832 61.300 -0.926 0.000 1.362 209 I CB 0.650 37.960 38.000 -1.149 0.000 1.432 209 I HN -0.240 nan 8.210 nan 0.000 0.454 210 F N 4.176 123.916 119.950 -0.351 0.000 2.541 210 F HA 0.386 4.913 4.527 0.001 0.000 0.351 210 F C 0.232 176.149 175.800 0.195 0.000 1.209 210 F CA -0.978 57.047 58.000 0.042 0.000 1.277 210 F CB -0.509 38.649 39.000 0.263 0.000 1.632 210 F HN -0.069 nan 8.300 nan 0.000 0.619 211 L N 3.903 125.290 121.223 0.274 0.000 2.482 211 L HA 0.043 4.384 4.340 0.001 0.000 0.273 211 L C -0.922 176.147 176.870 0.332 0.000 1.228 211 L CA -1.405 53.595 54.840 0.267 0.000 0.827 211 L CB 0.186 42.370 42.059 0.208 0.000 1.099 211 L HN 0.200 nan 8.230 nan 0.000 0.494 212 P HA -0.214 nan 4.420 nan 0.000 0.216 212 P C 1.306 178.723 177.300 0.195 0.000 1.150 212 P CA 1.158 64.473 63.100 0.357 0.000 0.843 212 P CB 0.157 32.072 31.700 0.357 0.000 0.787 213 E N -1.521 118.786 120.200 0.178 0.000 2.085 213 E HA -0.225 4.126 4.350 0.001 0.000 0.194 213 E C 1.800 178.497 176.600 0.163 0.000 0.994 213 E CA 0.961 57.444 56.400 0.139 0.000 0.801 213 E CB -0.483 29.285 29.700 0.113 0.000 0.743 213 E HN 0.132 nan 8.360 nan 0.000 0.453 214 F N 1.578 121.551 119.950 0.037 0.000 2.128 214 F HA -0.100 4.428 4.527 0.001 0.000 0.295 214 F C 2.253 178.116 175.800 0.105 0.000 1.100 214 F CA 1.492 59.503 58.000 0.018 0.000 1.260 214 F CB -0.205 38.743 39.000 -0.086 0.000 1.009 214 F HN -0.004 nan 8.300 nan 0.000 0.476 215 Q N 0.106 119.849 119.800 -0.096 0.000 2.123 215 Q HA -0.117 4.224 4.340 0.001 0.000 0.199 215 Q C 2.342 178.013 176.000 -0.548 0.000 0.966 215 Q CA 1.563 57.190 55.803 -0.293 0.000 0.845 215 Q CB -0.243 28.444 28.738 -0.084 0.000 0.907 215 Q HN 0.457 nan 8.270 nan 0.000 0.439 216 L N -0.963 120.004 121.223 -0.427 0.000 2.217 216 L HA -0.124 4.216 4.340 0.001 0.000 0.211 216 L C 2.153 178.873 176.870 -0.249 0.000 1.107 216 L CA 0.718 55.329 54.840 -0.382 0.000 0.783 216 L CB -0.376 41.577 42.059 -0.177 0.000 0.919 216 L HN 0.336 nan 8.230 nan 0.000 0.442 217 W N 1.036 122.146 121.300 -0.317 0.000 2.358 217 W HA -0.207 4.454 4.660 0.002 0.000 0.303 217 W C 2.504 178.814 176.519 -0.348 0.000 1.208 217 W CA 1.428 58.612 57.345 -0.269 0.000 1.274 217 W CB -0.053 29.280 29.460 -0.213 0.000 1.138 217 W HN 0.091 nan 8.180 nan 0.000 0.515 218 Q N 0.050 119.591 119.800 -0.433 0.000 2.119 218 Q HA -0.188 4.153 4.340 0.001 0.000 0.201 218 Q C 2.246 177.857 176.000 -0.648 0.000 0.972 218 Q CA 1.935 57.367 55.803 -0.619 0.000 0.847 218 Q CB -0.421 28.003 28.738 -0.524 0.000 0.903 218 Q HN 0.425 nan 8.270 nan 0.000 0.433 219 I N 0.630 120.765 120.570 -0.725 0.000 2.226 219 I HA -0.250 3.921 4.170 0.001 0.000 0.245 219 I C 2.360 178.199 176.117 -0.463 0.000 1.100 219 I CA 1.055 61.946 61.300 -0.683 0.000 1.374 219 I CB -0.103 37.471 38.000 -0.711 0.000 1.057 219 I HN 0.177 nan 8.210 nan 0.000 0.413 220 E N 1.314 121.256 120.200 -0.430 0.000 2.152 220 E HA -0.224 4.127 4.350 0.001 0.000 0.192 220 E C 1.759 178.146 176.600 -0.355 0.000 0.983 220 E CA 1.324 57.522 56.400 -0.337 0.000 0.818 220 E CB -0.231 29.299 29.700 -0.283 0.000 0.758 220 E HN 0.354 nan 8.360 nan 0.000 0.467 221 N N -1.041 117.345 118.700 -0.523 0.000 2.188 221 N HA -0.167 4.574 4.740 0.001 0.000 0.184 221 N C -0.545 174.880 175.510 -0.141 0.000 1.018 221 N CA 0.916 53.698 53.050 -0.447 0.000 0.858 221 N CB 0.032 38.015 38.487 -0.840 0.000 0.989 221 N HN 0.178 nan 8.380 nan 0.000 0.426 222 Y N 0.673 120.770 120.300 -0.338 0.000 2.359 222 Y HA 0.317 4.868 4.550 0.001 0.000 0.336 222 Y C -1.055 174.679 175.900 -0.277 0.000 1.098 222 Y CA -1.276 56.679 58.100 -0.242 0.000 1.272 222 Y CB 0.343 38.687 38.460 -0.193 0.000 1.112 222 Y HN -0.194 nan 8.280 nan 0.000 0.481 223 K N 6.938 127.124 120.400 -0.356 0.000 2.402 223 K HA 0.115 4.435 4.320 0.001 0.000 0.279 223 K C -2.348 174.006 176.600 -0.410 0.000 1.082 223 K CA -0.915 55.164 56.287 -0.346 0.000 1.080 223 K CB 0.351 32.698 32.500 -0.255 0.000 0.899 223 K HN 0.405 nan 8.250 nan 0.000 0.469 224 P HA 0.024 nan 4.420 nan 0.000 0.269 224 P C 0.094 177.299 177.300 -0.158 0.000 1.215 224 P CA -0.298 62.660 63.100 -0.237 0.000 0.780 224 P CB 0.597 32.222 31.700 -0.124 0.000 0.898 225 D N 0.282 120.616 120.400 -0.109 0.000 2.178 225 D HA -0.105 4.536 4.640 0.001 0.000 0.202 225 D C 0.589 176.906 176.300 0.028 0.000 0.974 225 D CA 1.617 55.591 54.000 -0.043 0.000 0.841 225 D CB 0.313 41.093 40.800 -0.035 0.000 0.953 225 D HN 0.195 nan 8.370 nan 0.000 0.478 226 K N -0.025 120.411 120.400 0.059 0.000 2.543 226 K HA 0.329 4.650 4.320 0.001 0.000 0.255 226 K C -1.816 174.842 176.600 0.097 0.000 0.934 226 K CA -0.562 55.764 56.287 0.064 0.000 0.810 226 K CB 2.250 34.851 32.500 0.169 0.000 1.315 226 K HN -0.321 nan 8.250 nan 0.000 0.433 227 V N 4.707 124.628 119.914 0.013 0.000 2.540 227 V HA 0.531 4.652 4.120 0.001 0.000 0.302 227 V C -1.265 174.857 176.094 0.048 0.000 1.035 227 V CA -0.681 61.712 62.300 0.154 0.000 0.873 227 V CB 1.331 33.239 31.823 0.141 0.000 0.992 227 V HN 0.674 nan 8.190 nan 0.000 0.428 228 Y N 3.014 123.478 120.300 0.273 0.000 2.341 228 Y HA 0.533 5.083 4.550 0.001 0.000 0.338 228 Y C 0.176 176.190 175.900 0.189 0.000 0.965 228 Y CA -0.666 57.547 58.100 0.189 0.000 1.108 228 Y CB 1.876 40.412 38.460 0.126 0.000 1.180 228 Y HN 0.473 nan 8.280 nan 0.000 0.458 229 K N 3.369 123.891 120.400 0.203 0.000 2.339 229 K HA 0.598 4.919 4.320 0.001 0.000 0.264 229 K C -1.495 175.035 176.600 -0.118 0.000 0.986 229 K CA -0.553 55.663 56.287 -0.118 0.000 0.866 229 K CB 0.901 33.299 32.500 -0.171 0.000 1.103 229 K HN 0.519 nan 8.250 nan 0.000 0.441 230 V N 4.456 124.256 119.914 -0.191 0.000 2.461 230 V HA 0.132 4.253 4.120 0.001 0.000 0.275 230 V C 0.095 176.075 176.094 -0.191 0.000 1.047 230 V CA -0.637 61.577 62.300 -0.144 0.000 0.955 230 V CB 1.180 32.919 31.823 -0.139 0.000 0.988 230 V HN 0.737 nan 8.190 nan 0.000 0.471 231 E N 3.493 123.616 120.200 -0.128 0.000 2.316 231 E HA 0.499 4.850 4.350 0.001 0.000 0.275 231 E C 0.791 177.331 176.600 -0.099 0.000 1.029 231 E CA 1.005 57.334 56.400 -0.119 0.000 0.871 231 E CB 1.167 30.821 29.700 -0.077 0.000 1.022 231 E HN 1.006 nan 8.360 nan 0.000 0.418 232 G N 2.422 111.162 108.800 -0.100 0.000 2.553 232 G HA2 0.039 4.000 3.960 0.001 0.000 0.242 232 G HA3 0.039 4.000 3.960 0.001 0.000 0.242 232 G C 0.471 175.322 174.900 -0.080 0.000 1.277 232 G CA -0.172 44.884 45.100 -0.074 0.000 0.910 232 G HN 1.204 nan 8.290 nan 0.000 0.576 233 G N -0.859 107.905 108.800 -0.061 0.000 2.645 233 G HA2 0.416 4.377 3.960 0.001 0.000 0.239 233 G HA3 0.416 4.377 3.960 0.001 0.000 0.239 233 G C -0.122 174.744 174.900 -0.056 0.000 1.331 233 G CA 1.165 46.227 45.100 -0.062 0.000 0.890 233 G HN 2.861 nan 8.290 nan 0.000 0.572 234 D N -3.828 116.533 120.400 -0.065 0.000 2.958 234 D HA 0.491 5.132 4.640 0.001 0.000 0.306 234 D C 0.880 177.146 176.300 -0.056 0.000 1.226 234 D CA 0.213 54.185 54.000 -0.045 0.000 1.032 234 D CB -0.082 40.697 40.800 -0.035 0.000 1.400 234 D HN 0.588 nan 8.370 nan 0.000 0.587 235 H N -0.405 118.567 119.070 -0.163 0.000 2.387 235 H HA 0.055 4.612 4.556 0.002 0.000 0.299 235 H C 0.053 175.226 175.328 -0.259 0.000 1.099 235 H CA 1.447 57.362 56.048 -0.222 0.000 1.315 235 H CB 0.215 29.810 29.762 -0.279 0.000 1.380 235 H HN -0.019 nan 8.280 nan 0.000 0.513 236 K N 1.569 121.776 120.400 -0.321 0.000 2.333 236 K HA 0.080 4.401 4.320 0.001 0.000 0.241 236 K C 1.049 177.535 176.600 -0.188 0.000 1.193 236 K CA -0.025 56.042 56.287 -0.367 0.000 1.142 236 K CB -0.236 31.962 32.500 -0.504 0.000 1.731 236 K HN 0.402 nan 8.250 nan 0.000 0.344 237 L N 0.898 122.031 121.223 -0.150 0.000 2.191 237 L HA -0.236 4.105 4.340 0.001 0.000 0.212 237 L C 2.436 179.316 176.870 0.016 0.000 1.103 237 L CA 1.155 55.922 54.840 -0.122 0.000 0.769 237 L CB -0.183 41.686 42.059 -0.316 0.000 0.908 237 L HN 0.463 nan 8.230 nan 0.000 0.438 238 Q N 0.344 120.225 119.800 0.136 0.000 2.437 238 Q HA -0.131 4.209 4.340 0.001 0.000 0.210 238 Q C 1.714 177.682 176.000 -0.053 0.000 0.972 238 Q CA 1.389 57.227 55.803 0.058 0.000 0.903 238 Q CB -0.055 28.631 28.738 -0.086 0.000 0.967 238 Q HN 0.560 nan 8.270 nan 0.000 0.486 239 L N 0.577 121.754 121.223 -0.077 0.000 2.362 239 L HA 0.052 4.393 4.340 0.001 0.000 0.204 239 L C 2.309 179.162 176.870 -0.028 0.000 1.060 239 L CA 1.256 56.065 54.840 -0.052 0.000 0.827 239 L CB -0.230 41.825 42.059 -0.006 0.000 1.027 239 L HN 0.212 nan 8.230 nan 0.000 0.474 240 T N -3.667 110.865 114.554 -0.037 0.000 3.054 240 T HA 0.072 4.423 4.350 0.001 0.000 0.259 240 T C 1.085 175.764 174.700 -0.035 0.000 1.092 240 T CA 0.400 62.482 62.100 -0.029 0.000 1.121 240 T CB 0.179 69.025 68.868 -0.036 0.000 0.912 240 T HN -0.057 nan 8.240 nan 0.000 0.489 241 K N 1.215 121.590 120.400 -0.042 0.000 3.320 241 K HA 0.292 4.613 4.320 0.001 0.000 0.194 241 K C 0.761 177.342 176.600 -0.031 0.000 1.085 241 K CA -0.071 56.190 56.287 -0.043 0.000 0.901 241 K CB 0.515 32.976 32.500 -0.065 0.000 0.765 241 K HN 0.220 nan 8.250 nan 0.000 0.480 242 T N 0.520 115.059 114.554 -0.024 0.000 2.720 242 T HA -0.196 4.155 4.350 0.001 0.000 0.268 242 T C 1.818 176.503 174.700 -0.025 0.000 1.037 242 T CA 1.430 63.519 62.100 -0.018 0.000 1.144 242 T CB 0.177 69.027 68.868 -0.030 0.000 0.864 242 T HN 0.362 nan 8.240 nan 0.000 0.444 243 K N 0.921 121.306 120.400 -0.025 0.000 2.057 243 K HA -0.178 4.143 4.320 0.001 0.000 0.207 243 K C 2.140 178.721 176.600 -0.032 0.000 1.049 243 K CA 1.550 57.822 56.287 -0.024 0.000 0.931 243 K CB -0.040 32.450 32.500 -0.017 0.000 0.714 243 K HN 0.206 nan 8.250 nan 0.000 0.440 244 E N 0.830 121.008 120.200 -0.036 0.000 2.106 244 E HA -0.123 4.228 4.350 0.001 0.000 0.192 244 E C 1.917 178.474 176.600 -0.071 0.000 0.984 244 E CA 0.901 57.273 56.400 -0.046 0.000 0.806 244 E CB -0.055 29.617 29.700 -0.047 0.000 0.750 244 E HN 0.281 nan 8.360 nan 0.000 0.458 245 I N 0.766 121.298 120.570 -0.064 0.000 2.226 245 I HA -0.194 3.977 4.170 0.001 0.000 0.245 245 I C 2.174 178.219 176.117 -0.120 0.000 1.100 245 I CA 1.308 62.565 61.300 -0.072 0.000 1.374 245 I CB -1.391 36.623 38.000 0.023 0.000 1.057 245 I HN 0.057 nan 8.210 nan 0.000 0.413 246 A N 0.391 123.150 122.820 -0.103 0.000 1.930 246 A HA -0.189 4.132 4.320 0.001 0.000 0.217 246 A C 2.234 179.764 177.584 -0.091 0.000 1.175 246 A CA 1.353 53.315 52.037 -0.126 0.000 0.627 246 A CB -0.528 18.430 19.000 -0.069 0.000 0.815 246 A HN 0.472 nan 8.150 nan 0.000 0.443 247 E N -0.321 119.841 120.200 -0.064 0.000 2.072 247 E HA -0.137 4.214 4.350 0.001 0.000 0.191 247 E C 1.833 178.384 176.600 -0.083 0.000 0.985 247 E CA 1.194 57.571 56.400 -0.039 0.000 0.801 247 E CB -0.266 29.420 29.700 -0.024 0.000 0.750 247 E HN 0.700 nan 8.360 nan 0.000 0.452 248 I N 0.961 121.422 120.570 -0.183 0.000 2.252 248 I HA -0.269 3.902 4.170 0.001 0.000 0.245 248 I C 2.256 178.218 176.117 -0.257 0.000 1.102 248 I CA 0.972 62.042 61.300 -0.383 0.000 1.385 248 I CB -0.126 37.531 38.000 -0.572 0.000 1.064 248 I HN 0.114 nan 8.210 nan 0.000 0.414 249 L N 0.043 121.142 121.223 -0.207 0.000 2.201 249 L HA -0.212 4.129 4.340 0.001 0.000 0.212 249 L C 2.586 179.466 176.870 0.018 0.000 1.105 249 L CA 0.899 55.633 54.840 -0.177 0.000 0.775 249 L CB -0.480 41.232 42.059 -0.578 0.000 0.913 249 L HN 0.295 nan 8.230 nan 0.000 0.440 250 Q N 0.744 120.562 119.800 0.029 0.000 2.079 250 Q HA -0.211 4.130 4.340 0.001 0.000 0.200 250 Q C 1.957 178.048 176.000 0.153 0.000 0.974 250 Q CA 1.670 57.582 55.803 0.181 0.000 0.840 250 Q CB -0.032 28.815 28.738 0.182 0.000 0.898 250 Q HN 0.418 nan 8.270 nan 0.000 0.430 251 E N -0.862 119.393 120.200 0.092 0.000 2.077 251 E HA -0.151 4.200 4.350 0.001 0.000 0.193 251 E C 1.949 178.632 176.600 0.138 0.000 0.989 251 E CA 1.415 57.881 56.400 0.109 0.000 0.800 251 E CB 0.024 29.808 29.700 0.140 0.000 0.746 251 E HN 0.223 nan 8.360 nan 0.000 0.452 252 V N 1.303 121.325 119.914 0.181 0.000 2.343 252 V HA -0.256 3.865 4.120 0.001 0.000 0.247 252 V C 2.340 178.580 176.094 0.243 0.000 1.051 252 V CA 1.763 64.242 62.300 0.299 0.000 1.036 252 V CB -0.664 31.355 31.823 0.327 0.000 0.654 252 V HN 0.301 nan 8.190 nan 0.000 0.451 253 A N -0.264 122.683 122.820 0.212 0.000 1.972 253 A HA -0.241 4.080 4.320 0.001 0.000 0.219 253 A C 1.903 179.539 177.584 0.087 0.000 1.169 253 A CA 1.985 54.099 52.037 0.129 0.000 0.635 253 A CB -0.489 18.630 19.000 0.198 0.000 0.810 253 A HN 0.545 nan 8.150 nan 0.000 0.446 254 D N -1.309 119.138 120.400 0.079 0.000 2.347 254 D HA 0.006 4.647 4.640 0.001 0.000 0.213 254 D C 1.471 177.735 176.300 -0.060 0.000 0.985 254 D CA 1.383 55.393 54.000 0.017 0.000 0.879 254 D CB 0.063 40.881 40.800 0.030 0.000 0.919 254 D HN 0.436 nan 8.370 nan 0.000 0.526 255 T N -1.015 113.459 114.554 -0.132 0.000 3.042 255 T HA 0.048 4.399 4.350 0.001 0.000 0.245 255 T C 0.022 174.397 174.700 -0.542 0.000 1.029 255 T CA 0.265 62.123 62.100 -0.403 0.000 1.120 255 T CB 0.394 68.889 68.868 -0.622 0.000 0.917 255 T HN -0.019 nan 8.240 nan 0.000 0.467 256 Y N 3.293 123.615 120.300 0.038 0.000 2.326 256 Y HA 0.581 5.132 4.550 0.001 0.000 0.331 256 Y C 0.070 175.968 175.900 -0.002 0.000 0.962 256 Y CA -2.059 56.054 58.100 0.022 0.000 1.167 256 Y CB 0.796 39.275 38.460 0.032 0.000 1.148 256 Y HN 0.205 nan 8.280 nan 0.000 0.463 257 N N 0.000 118.776 118.700 0.127 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.088 53.050 0.064 0.000 0.885 257 N CB 0.000 38.504 38.487 0.029 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667