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 1ihi_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKYQCVKLND GHFMPVLGFG TYAPAEVPKS KALEAVKLAI EAGFHHIDSA DATA SEQUENCE HVYNNEEQVG LAIRSKIADG SVKREDIFYT SKLWSNSHRP ELVRPALERS DATA SEQUENCE LKNLQLDYVD LYLIHFPVSV KPGEEVIPKD ENGKILFDTV DLCATWEAME DATA SEQUENCE KCKDAGLAKS IGVSNFNHRL LEMILNKPGL KYKPVCNQVE CHPYFNQRKL DATA SEQUENCE LDFCKSKDIV LVAYSALGSH REEPWVDPNS PVLLEDPVLC ALAKKHKRTP DATA SEQUENCE ALIALRYQLQ RGVVVLAKSY NEQRIRQNVQ VFEFQLTSEE MKAIDGLNRN DATA SEQUENCE VRYLTLDIFA GPPNYPFSDE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.622 174.600 0.037 0.000 1.055 3 S CA 0.000 58.272 58.200 0.120 0.000 1.107 3 S CB 0.000 63.275 63.200 0.125 0.000 0.593 4 K N 1.335 121.652 120.400 -0.139 0.000 5.961 4 K HA -0.081 4.238 4.320 -0.002 0.000 0.797 4 K C -1.689 174.806 176.600 -0.176 0.000 1.742 4 K CA 0.962 57.088 56.287 -0.270 0.000 1.635 4 K CB -2.094 30.317 32.500 -0.148 0.000 2.213 4 K HN 0.827 nan 8.250 nan 0.000 0.300 5 Y N -1.493 118.675 120.300 -0.220 0.000 2.609 5 Y HA 0.503 5.051 4.550 -0.002 0.000 0.342 5 Y C 0.367 176.145 175.900 -0.202 0.000 1.058 5 Y CA -1.396 56.555 58.100 -0.247 0.000 1.055 5 Y CB 0.934 39.265 38.460 -0.214 0.000 1.292 5 Y HN 0.214 nan 8.280 nan 0.000 0.476 6 Q N 1.635 121.380 119.800 -0.093 0.000 2.286 6 Q HA 0.409 4.748 4.340 -0.002 0.000 0.267 6 Q C -0.935 175.161 176.000 0.160 0.000 1.028 6 Q CA -0.051 55.754 55.803 0.002 0.000 0.901 6 Q CB 0.748 29.517 28.738 0.052 0.000 1.183 6 Q HN 0.727 nan 8.270 nan 0.000 0.392 7 C N 1.731 121.112 119.300 0.136 0.000 2.913 7 C HA 0.784 5.243 4.460 -0.002 0.000 0.322 7 C C -0.192 174.930 174.990 0.219 0.000 1.292 7 C CA -0.818 58.331 59.018 0.219 0.000 1.649 7 C CB 1.890 29.796 27.740 0.277 0.000 2.139 7 C HN 0.667 nan 8.230 nan 0.000 0.475 8 V N 1.410 121.442 119.914 0.197 0.000 2.789 8 V HA 0.501 4.620 4.120 -0.002 0.000 0.311 8 V C -0.595 175.460 176.094 -0.066 0.000 1.073 8 V CA -0.490 61.869 62.300 0.099 0.000 0.921 8 V CB 1.785 33.631 31.823 0.038 0.000 1.009 8 V HN 0.854 nan 8.190 nan 0.000 0.426 9 K N 6.029 126.287 120.400 -0.237 0.000 2.349 9 K HA 0.413 4.732 4.320 -0.002 0.000 0.289 9 K C -0.543 175.827 176.600 -0.384 0.000 1.064 9 K CA -0.361 55.481 56.287 -0.743 0.000 0.947 9 K CB 0.345 32.481 32.500 -0.607 0.000 1.007 9 K HN 0.663 nan 8.250 nan 0.000 0.478 10 L N 3.499 124.517 121.223 -0.342 0.000 2.452 10 L HA 0.016 4.355 4.340 -0.002 0.000 0.267 10 L C 1.590 178.390 176.870 -0.117 0.000 1.188 10 L CA -0.443 54.318 54.840 -0.132 0.000 0.821 10 L CB 0.343 42.395 42.059 -0.011 0.000 1.102 10 L HN 0.754 nan 8.230 nan 0.000 0.470 11 N N 0.376 119.046 118.700 -0.050 0.000 2.651 11 N HA -0.201 4.537 4.740 -0.002 0.000 0.193 11 N C 0.545 176.051 175.510 -0.007 0.000 1.149 11 N CA 1.037 54.069 53.050 -0.030 0.000 0.933 11 N CB -0.386 38.099 38.487 -0.003 0.000 0.974 11 N HN 0.693 nan 8.380 nan 0.000 0.448 12 D N -2.604 117.791 120.400 -0.009 0.000 2.462 12 D HA 0.211 4.849 4.640 -0.002 0.000 0.221 12 D C 1.158 177.398 176.300 -0.099 0.000 1.173 12 D CA 0.047 54.044 54.000 -0.006 0.000 0.831 12 D CB -0.257 40.562 40.800 0.030 0.000 1.001 12 D HN 0.257 nan 8.370 nan 0.000 0.499 13 G N 0.218 108.935 108.800 -0.139 0.000 2.268 13 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.240 13 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.240 13 G C 0.397 175.153 174.900 -0.239 0.000 1.010 13 G CA 0.070 45.054 45.100 -0.193 0.000 0.618 13 G HN 0.515 nan 8.290 nan 0.000 0.516 14 H N -0.549 118.473 119.070 -0.081 0.000 2.639 14 H HA 0.601 5.156 4.556 -0.002 0.000 0.373 14 H C -0.263 174.957 175.328 -0.180 0.000 1.372 14 H CA 0.257 56.324 56.048 0.032 0.000 1.448 14 H CB 0.392 30.212 29.762 0.096 0.000 1.544 14 H HN 0.154 nan 8.280 nan 0.000 0.615 15 F N 0.661 120.805 119.950 0.322 0.000 2.507 15 F HA 0.303 4.829 4.527 -0.001 0.000 0.325 15 F C 0.372 176.310 175.800 0.229 0.000 1.116 15 F CA -0.564 57.563 58.000 0.212 0.000 0.930 15 F CB 1.599 40.685 39.000 0.144 0.000 1.146 15 F HN 0.173 nan 8.300 nan 0.000 0.447 16 M N 5.634 125.305 119.600 0.119 0.000 2.311 16 M HA 0.554 5.033 4.480 -0.002 0.000 0.325 16 M C -2.912 173.333 176.300 -0.091 0.000 1.061 16 M CA -1.925 53.165 55.300 -0.349 0.000 0.957 16 M CB 2.385 34.669 32.600 -0.528 0.000 1.646 16 M HN 0.184 nan 8.290 nan 0.000 0.434 17 P HA 0.022 nan 4.420 nan 0.000 0.271 17 P C 0.711 178.159 177.300 0.247 0.000 1.216 17 P CA -0.393 62.845 63.100 0.230 0.000 0.776 17 P CB 0.750 32.630 31.700 0.300 0.000 0.881 18 V N 1.775 121.852 119.914 0.271 0.000 2.970 18 V HA -0.006 4.113 4.120 -0.002 0.000 0.260 18 V C 0.637 176.867 176.094 0.227 0.000 1.100 18 V CA 1.155 63.594 62.300 0.232 0.000 1.122 18 V CB -0.853 31.109 31.823 0.231 0.000 0.721 18 V HN 0.285 nan 8.190 nan 0.000 0.483 19 L N 2.303 123.724 121.223 0.330 0.000 2.316 19 L HA 0.905 5.244 4.340 -0.002 0.000 0.280 19 L C 0.199 177.255 176.870 0.310 0.000 1.006 19 L CA -0.091 54.927 54.840 0.296 0.000 0.836 19 L CB 0.636 42.910 42.059 0.357 0.000 1.221 19 L HN 0.176 nan 8.230 nan 0.000 0.418 20 G N 3.462 112.266 108.800 0.005 0.000 2.400 20 G HA2 0.434 4.392 3.960 -0.002 0.000 0.333 20 G HA3 0.434 4.392 3.960 -0.002 0.000 0.333 20 G C -1.551 173.263 174.900 -0.143 0.000 1.143 20 G CA -0.505 44.368 45.100 -0.378 0.000 0.914 20 G HN 0.508 nan 8.290 nan 0.000 0.480 21 F N 2.496 122.211 119.950 -0.391 0.000 2.385 21 F HA 0.614 5.140 4.527 -0.002 0.000 0.360 21 F C 0.649 176.303 175.800 -0.243 0.000 1.122 21 F CA -0.925 56.697 58.000 -0.630 0.000 1.090 21 F CB 1.128 39.473 39.000 -1.092 0.000 1.150 21 F HN 0.566 nan 8.300 nan 0.000 0.472 22 G N 2.960 111.363 108.800 -0.662 0.000 2.432 22 G HA2 0.372 4.330 3.960 -0.002 0.000 0.257 22 G HA3 0.372 4.330 3.960 -0.002 0.000 0.257 22 G C 0.443 175.041 174.900 -0.503 0.000 1.238 22 G CA 0.043 44.906 45.100 -0.394 0.000 0.838 22 G HN 0.842 nan 8.290 nan 0.000 0.547 23 T N -1.003 113.515 114.554 -0.060 0.000 3.040 23 T HA 0.150 4.498 4.350 -0.002 0.000 0.266 23 T C 0.320 175.043 174.700 0.038 0.000 1.005 23 T CA -0.388 61.790 62.100 0.131 0.000 0.906 23 T CB -0.274 68.789 68.868 0.325 0.000 1.082 23 T HN 0.424 nan 8.240 nan 0.000 0.531 24 Y N 2.553 122.621 120.300 -0.386 0.000 2.336 24 Y HA 0.575 5.124 4.550 -0.002 0.000 0.331 24 Y C -0.142 175.442 175.900 -0.527 0.000 1.211 24 Y CA -0.759 56.943 58.100 -0.663 0.000 1.346 24 Y CB 0.434 38.138 38.460 -1.259 0.000 1.271 24 Y HN 0.417 nan 8.280 nan 0.000 0.538 25 A N 5.962 127.696 122.820 -1.810 0.000 2.604 25 A HA 0.623 4.942 4.320 -0.002 0.000 0.295 25 A C -3.059 173.696 177.584 -1.381 0.000 1.067 25 A CA -1.820 49.355 52.037 -1.436 0.000 0.683 25 A CB 1.007 19.434 19.000 -0.954 0.000 1.281 25 A HN 0.552 nan 8.150 nan 0.000 0.407 26 P HA 0.315 nan 4.420 nan 0.000 0.269 26 P C 0.954 178.116 177.300 -0.231 0.000 1.215 26 P CA 0.588 63.483 63.100 -0.342 0.000 0.780 26 P CB 0.815 32.422 31.700 -0.155 0.000 0.898 27 A N 2.697 125.461 122.820 -0.092 0.000 2.070 27 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 27 A C 1.608 179.161 177.584 -0.051 0.000 1.159 27 A CA 1.263 53.266 52.037 -0.056 0.000 0.656 27 A CB -0.936 18.062 19.000 -0.003 0.000 0.800 27 A HN 0.596 nan 8.150 nan 0.000 0.453 28 E N 0.263 120.432 120.200 -0.051 0.000 2.331 28 E HA -0.071 4.278 4.350 -0.002 0.000 0.199 28 E C 0.291 176.860 176.600 -0.051 0.000 1.008 28 E CA 0.583 56.959 56.400 -0.041 0.000 0.843 28 E CB -0.977 28.701 29.700 -0.037 0.000 0.761 28 E HN 0.366 nan 8.360 nan 0.000 0.507 29 V N 4.127 123.992 119.914 -0.081 0.000 2.427 29 V HA 0.233 4.352 4.120 -0.002 0.000 0.286 29 V C -2.050 174.026 176.094 -0.030 0.000 1.034 29 V CA -1.979 60.284 62.300 -0.062 0.000 0.893 29 V CB 1.513 33.266 31.823 -0.117 0.000 0.982 29 V HN 0.024 nan 8.190 nan 0.000 0.452 30 P HA 0.216 nan 4.420 nan 0.000 0.271 30 P C 0.128 177.442 177.300 0.023 0.000 1.218 30 P CA -0.446 62.657 63.100 0.005 0.000 0.780 30 P CB 1.137 32.841 31.700 0.006 0.000 0.901 31 K N 1.319 121.726 120.400 0.011 0.000 2.147 31 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 31 K C 2.066 178.669 176.600 0.005 0.000 1.049 31 K CA 1.634 57.931 56.287 0.017 0.000 0.936 31 K CB -1.147 31.356 32.500 0.005 0.000 0.722 31 K HN 0.643 nan 8.250 nan 0.000 0.446 32 S N 1.490 117.187 115.700 -0.005 0.000 2.380 32 S HA -0.186 4.283 4.470 -0.002 0.000 0.229 32 S C 1.840 176.413 174.600 -0.046 0.000 1.043 32 S CA 1.070 59.256 58.200 -0.024 0.000 1.038 32 S CB -0.195 62.994 63.200 -0.018 0.000 0.872 32 S HN 0.165 nan 8.310 nan 0.000 0.456 33 K N 1.755 122.145 120.400 -0.017 0.000 2.160 33 K HA -0.024 4.295 4.320 -0.002 0.000 0.206 33 K C 2.481 178.902 176.600 -0.298 0.000 1.047 33 K CA 1.315 57.568 56.287 -0.055 0.000 0.930 33 K CB -0.866 31.723 32.500 0.148 0.000 0.720 33 K HN 0.594 nan 8.250 nan 0.000 0.450 34 A N 1.254 123.962 122.820 -0.188 0.000 1.930 34 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 34 A C 2.132 179.583 177.584 -0.222 0.000 1.175 34 A CA 0.970 52.844 52.037 -0.272 0.000 0.627 34 A CB -0.381 18.618 19.000 -0.001 0.000 0.815 34 A HN 0.227 nan 8.150 nan 0.000 0.443 35 L N 0.079 121.216 121.223 -0.143 0.000 2.005 35 L HA -0.105 4.233 4.340 -0.002 0.000 0.207 35 L C 2.178 178.956 176.870 -0.153 0.000 1.072 35 L CA 2.727 57.494 54.840 -0.122 0.000 0.744 35 L CB -0.835 41.174 42.059 -0.084 0.000 0.895 35 L HN 0.555 nan 8.230 nan 0.000 0.433 36 E N -0.798 119.308 120.200 -0.156 0.000 2.110 36 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 36 E C 2.083 178.566 176.600 -0.194 0.000 0.988 36 E CA 1.081 57.394 56.400 -0.145 0.000 0.804 36 E CB -0.149 29.485 29.700 -0.110 0.000 0.745 36 E HN 0.641 nan 8.360 nan 0.000 0.458 37 A N 0.239 122.879 122.820 -0.301 0.000 1.877 37 A HA -0.145 4.173 4.320 -0.002 0.000 0.216 37 A C 2.393 179.761 177.584 -0.360 0.000 1.186 37 A CA 1.430 53.270 52.037 -0.329 0.000 0.620 37 A CB -0.722 17.890 19.000 -0.646 0.000 0.822 37 A HN 0.206 nan 8.150 nan 0.000 0.443 38 V N 0.381 120.077 119.914 -0.364 0.000 2.332 38 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 38 V C 2.464 178.348 176.094 -0.350 0.000 1.055 38 V CA 2.447 64.478 62.300 -0.448 0.000 1.038 38 V CB -0.784 30.900 31.823 -0.231 0.000 0.651 38 V HN 0.553 nan 8.190 nan 0.000 0.450 39 K N -0.168 120.096 120.400 -0.228 0.000 2.044 39 K HA -0.180 4.139 4.320 -0.002 0.000 0.210 39 K C 2.121 178.627 176.600 -0.158 0.000 1.049 39 K CA 1.605 57.794 56.287 -0.163 0.000 0.927 39 K CB -0.440 31.988 32.500 -0.120 0.000 0.713 39 K HN 0.354 nan 8.250 nan 0.000 0.443 40 L N 0.492 121.621 121.223 -0.157 0.000 2.079 40 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 40 L C 2.590 179.402 176.870 -0.097 0.000 1.081 40 L CA 1.130 55.909 54.840 -0.102 0.000 0.752 40 L CB -0.599 41.419 42.059 -0.069 0.000 0.896 40 L HN 0.265 nan 8.230 nan 0.000 0.433 41 A N 0.409 123.083 122.820 -0.244 0.000 1.855 41 A HA -0.156 4.162 4.320 -0.002 0.000 0.215 41 A C 2.173 179.736 177.584 -0.035 0.000 1.191 41 A CA 1.213 53.146 52.037 -0.174 0.000 0.613 41 A CB -0.464 17.897 19.000 -1.065 0.000 0.829 41 A HN 0.245 nan 8.150 nan 0.000 0.442 42 I N 0.045 120.519 120.570 -0.160 0.000 2.087 42 I HA -0.322 3.846 4.170 -0.002 0.000 0.240 42 I C 2.417 178.453 176.117 -0.135 0.000 1.054 42 I CA 2.216 63.427 61.300 -0.148 0.000 1.311 42 I CB -1.667 36.250 38.000 -0.138 0.000 1.024 42 I HN 0.479 nan 8.210 nan 0.000 0.402 43 E N 0.927 121.070 120.200 -0.095 0.000 2.086 43 E HA -0.247 4.101 4.350 -0.002 0.000 0.200 43 E C 2.273 178.841 176.600 -0.055 0.000 1.012 43 E CA 1.719 58.080 56.400 -0.066 0.000 0.812 43 E CB -0.241 29.431 29.700 -0.047 0.000 0.743 43 E HN 0.566 nan 8.360 nan 0.000 0.453 44 A N -0.377 122.423 122.820 -0.032 0.000 2.019 44 A HA -0.030 4.288 4.320 -0.002 0.000 0.219 44 A C 1.960 179.485 177.584 -0.097 0.000 1.164 44 A CA 1.780 53.799 52.037 -0.030 0.000 0.644 44 A CB -0.242 18.777 19.000 0.032 0.000 0.805 44 A HN 0.454 nan 8.150 nan 0.000 0.449 45 G N -3.428 105.282 108.800 -0.149 0.000 2.485 45 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.181 45 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.181 45 G C -0.038 174.698 174.900 -0.274 0.000 0.999 45 G CA -0.273 44.707 45.100 -0.201 0.000 0.721 45 G HN 0.208 nan 8.290 nan 0.000 0.486 46 F N 2.647 122.515 119.950 -0.136 0.000 2.571 46 F HA 0.394 4.920 4.527 -0.002 0.000 0.384 46 F C 1.582 177.222 175.800 -0.267 0.000 1.058 46 F CA 0.466 58.420 58.000 -0.076 0.000 1.200 46 F CB 0.577 39.565 39.000 -0.020 0.000 1.077 46 F HN 0.110 nan 8.300 nan 0.000 0.558 47 H N 1.495 120.632 119.070 0.112 0.000 2.755 47 H HA 0.073 4.628 4.556 -0.002 0.000 0.273 47 H C -0.263 175.167 175.328 0.170 0.000 1.055 47 H CA 0.135 56.133 56.048 -0.083 0.000 1.191 47 H CB 0.312 29.642 29.762 -0.720 0.000 1.536 47 H HN 0.612 nan 8.280 nan 0.000 0.529 48 H N 0.237 119.475 119.070 0.280 0.000 2.589 48 H HA 0.456 5.011 4.556 -0.002 0.000 0.335 48 H C -0.949 174.557 175.328 0.295 0.000 1.019 48 H CA -0.539 55.693 56.048 0.307 0.000 1.213 48 H CB 0.875 30.753 29.762 0.194 0.000 1.472 48 H HN -0.008 nan 8.280 nan 0.000 0.508 49 I N 4.464 125.427 120.570 0.655 0.000 2.465 49 I HA 0.149 4.317 4.170 -0.002 0.000 0.291 49 I C -0.882 175.511 176.117 0.460 0.000 1.014 49 I CA -0.607 60.991 61.300 0.497 0.000 1.093 49 I CB 2.049 40.307 38.000 0.430 0.000 1.267 49 I HN 0.659 nan 8.210 nan 0.000 0.431 50 D N 4.372 124.971 120.400 0.330 0.000 2.344 50 D HA 0.575 5.214 4.640 -0.002 0.000 0.239 50 D C -0.697 175.746 176.300 0.238 0.000 1.064 50 D CA -0.032 54.093 54.000 0.209 0.000 0.829 50 D CB 1.457 42.361 40.800 0.175 0.000 1.129 50 D HN 0.472 nan 8.370 nan 0.000 0.506 51 S N 2.288 118.072 115.700 0.139 0.000 2.903 51 S HA 0.973 5.442 4.470 -0.002 0.000 0.314 51 S C -1.632 172.905 174.600 -0.106 0.000 1.177 51 S CA -0.020 58.358 58.200 0.295 0.000 0.859 51 S CB 1.088 64.564 63.200 0.460 0.000 1.265 51 S HN 0.803 nan 8.310 nan 0.000 0.584 52 A N -0.302 122.375 122.820 -0.239 0.000 2.540 52 A HA 0.579 4.898 4.320 -0.002 0.000 0.291 52 A C -0.241 177.260 177.584 -0.139 0.000 1.083 52 A CA 0.051 51.818 52.037 -0.449 0.000 0.650 52 A CB -0.011 18.245 19.000 -1.239 0.000 1.292 52 A HN 1.041 nan 8.150 nan 0.000 0.435 53 H N 0.128 119.134 119.070 -0.107 0.000 2.333 53 H HA -0.049 4.505 4.556 -0.002 0.000 0.302 53 H C 1.725 176.990 175.328 -0.105 0.000 1.075 53 H CA 3.380 59.415 56.048 -0.021 0.000 1.348 53 H CB -0.049 29.752 29.762 0.066 0.000 1.393 53 H HN 0.550 nan 8.280 nan 0.000 0.509 54 V N -0.686 119.040 119.914 -0.312 0.000 2.828 54 V HA -0.264 3.854 4.120 -0.002 0.000 0.260 54 V C 1.845 177.846 176.094 -0.155 0.000 1.101 54 V CA 1.710 63.704 62.300 -0.511 0.000 1.123 54 V CB -1.613 29.619 31.823 -0.985 0.000 0.704 54 V HN 0.508 nan 8.190 nan 0.000 0.493 55 Y N 0.747 120.954 120.300 -0.155 0.000 2.509 55 Y HA -0.014 4.534 4.550 -0.002 0.000 0.293 55 Y C 1.699 177.578 175.900 -0.035 0.000 1.133 55 Y CA 0.426 58.520 58.100 -0.009 0.000 1.283 55 Y CB -0.318 38.195 38.460 0.089 0.000 1.001 55 Y HN 0.477 nan 8.280 nan 0.000 0.555 56 N N 1.914 120.626 118.700 0.019 0.000 2.705 56 N HA -0.229 4.510 4.740 -0.002 0.000 0.255 56 N C -0.190 175.340 175.510 0.033 0.000 1.008 56 N CA 0.520 53.542 53.050 -0.047 0.000 0.742 56 N CB -0.776 37.670 38.487 -0.068 0.000 0.906 56 N HN 0.599 nan 8.380 nan 0.000 0.541 57 N N -1.002 117.749 118.700 0.086 0.000 2.039 57 N HA 0.015 4.754 4.740 -0.002 0.000 0.228 57 N C 0.391 175.956 175.510 0.092 0.000 1.369 57 N CA -0.141 52.964 53.050 0.092 0.000 0.806 57 N CB -0.042 38.524 38.487 0.132 0.000 1.190 57 N HN 0.357 nan 8.380 nan 0.000 0.506 58 E N 1.138 121.397 120.200 0.098 0.000 2.209 58 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 58 E C 1.210 177.812 176.600 0.004 0.000 0.993 58 E CA 1.053 57.501 56.400 0.080 0.000 0.819 58 E CB 0.166 29.937 29.700 0.118 0.000 0.745 58 E HN 0.536 nan 8.360 nan 0.000 0.477 59 E N 0.570 120.774 120.200 0.007 0.000 2.031 59 E HA -0.263 4.085 4.350 -0.002 0.000 0.193 59 E C 2.017 178.597 176.600 -0.033 0.000 0.994 59 E CA 1.329 57.719 56.400 -0.017 0.000 0.800 59 E CB 0.185 29.880 29.700 -0.007 0.000 0.752 59 E HN 0.107 nan 8.360 nan 0.000 0.447 60 Q N -0.053 119.735 119.800 -0.020 0.000 2.016 60 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 60 Q C 2.275 178.245 176.000 -0.050 0.000 0.978 60 Q CA 1.489 57.272 55.803 -0.034 0.000 0.833 60 Q CB -0.400 28.325 28.738 -0.023 0.000 0.895 60 Q HN 0.172 nan 8.270 nan 0.000 0.427 61 V N 0.426 120.325 119.914 -0.025 0.000 2.380 61 V HA -0.275 3.844 4.120 -0.002 0.000 0.251 61 V C 2.059 178.074 176.094 -0.133 0.000 1.063 61 V CA 2.044 64.324 62.300 -0.034 0.000 1.055 61 V CB -1.379 30.487 31.823 0.071 0.000 0.657 61 V HN 0.560 nan 8.190 nan 0.000 0.455 62 G N -0.465 108.232 108.800 -0.172 0.000 2.414 62 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.215 62 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.215 62 G C 1.572 176.376 174.900 -0.160 0.000 1.188 62 G CA 0.681 45.638 45.100 -0.237 0.000 0.783 62 G HN 0.370 nan 8.290 nan 0.000 0.537 63 L N 1.149 122.304 121.223 -0.113 0.000 2.089 63 L HA -0.151 4.188 4.340 -0.002 0.000 0.213 63 L C 2.926 179.742 176.870 -0.090 0.000 1.079 63 L CA 2.420 57.207 54.840 -0.088 0.000 0.758 63 L CB -0.993 41.025 42.059 -0.067 0.000 0.891 63 L HN 0.320 nan 8.230 nan 0.000 0.433 64 A N 0.783 123.543 122.820 -0.100 0.000 1.825 64 A HA -0.232 4.087 4.320 -0.002 0.000 0.214 64 A C 2.177 179.698 177.584 -0.105 0.000 1.206 64 A CA 1.724 53.700 52.037 -0.102 0.000 0.609 64 A CB -0.934 17.997 19.000 -0.115 0.000 0.851 64 A HN 0.550 nan 8.150 nan 0.000 0.445 65 I N -1.098 119.400 120.570 -0.120 0.000 2.315 65 I HA -0.243 3.925 4.170 -0.002 0.000 0.251 65 I C 2.208 178.264 176.117 -0.100 0.000 1.125 65 I CA 2.509 63.743 61.300 -0.111 0.000 1.392 65 I CB -0.279 37.642 38.000 -0.132 0.000 1.065 65 I HN 0.315 nan 8.210 nan 0.000 0.424 66 R N 0.446 120.880 120.500 -0.111 0.000 2.090 66 R HA -0.105 4.234 4.340 -0.002 0.000 0.228 66 R C 2.513 178.773 176.300 -0.067 0.000 1.110 66 R CA 1.299 57.345 56.100 -0.091 0.000 0.973 66 R CB -0.331 29.911 30.300 -0.096 0.000 0.869 66 R HN 0.555 nan 8.270 nan 0.000 0.440 67 S N 0.080 115.740 115.700 -0.068 0.000 2.402 67 S HA -0.058 4.411 4.470 -0.002 0.000 0.229 67 S C 1.587 176.157 174.600 -0.048 0.000 1.021 67 S CA 0.996 59.163 58.200 -0.055 0.000 0.974 67 S CB 0.002 63.167 63.200 -0.059 0.000 0.800 67 S HN 0.184 nan 8.310 nan 0.000 0.484 68 K N 0.790 121.157 120.400 -0.054 0.000 2.418 68 K HA 0.245 4.563 4.320 -0.002 0.000 0.195 68 K C 1.677 178.260 176.600 -0.028 0.000 1.035 68 K CA 0.376 56.636 56.287 -0.045 0.000 1.003 68 K CB -0.232 32.234 32.500 -0.056 0.000 0.793 68 K HN 0.512 nan 8.250 nan 0.000 0.494 69 I N 0.022 120.575 120.570 -0.029 0.000 2.494 69 I HA -0.111 4.058 4.170 -0.002 0.000 0.250 69 I C 2.242 178.352 176.117 -0.012 0.000 1.112 69 I CA 0.598 61.890 61.300 -0.014 0.000 1.438 69 I CB -0.247 37.741 38.000 -0.019 0.000 1.111 69 I HN -0.061 nan 8.210 nan 0.000 0.431 70 A N 0.561 123.369 122.820 -0.021 0.000 1.933 70 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 70 A C 1.927 179.503 177.584 -0.015 0.000 1.175 70 A CA 2.028 54.055 52.037 -0.018 0.000 0.628 70 A CB -0.603 18.382 19.000 -0.024 0.000 0.814 70 A HN 0.310 nan 8.150 nan 0.000 0.444 71 D N -1.144 119.245 120.400 -0.018 0.000 2.116 71 D HA -0.008 4.631 4.640 -0.002 0.000 0.193 71 D C 1.587 177.883 176.300 -0.007 0.000 0.998 71 D CA 2.321 56.312 54.000 -0.015 0.000 0.836 71 D CB -0.298 40.490 40.800 -0.020 0.000 0.951 71 D HN 0.710 nan 8.370 nan 0.000 0.449 72 G N -1.667 107.132 108.800 -0.003 0.000 2.154 72 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.186 72 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.186 72 G C 1.202 176.108 174.900 0.011 0.000 1.000 72 G CA 0.688 45.791 45.100 0.006 0.000 0.664 72 G HN 0.292 nan 8.290 nan 0.000 0.513 73 S N -1.131 114.572 115.700 0.004 0.000 2.436 73 S HA 0.391 4.860 4.470 -0.002 0.000 0.228 73 S C 0.966 175.580 174.600 0.023 0.000 1.014 73 S CA 1.282 59.485 58.200 0.005 0.000 0.950 73 S CB 0.251 63.443 63.200 -0.013 0.000 0.784 73 S HN 1.799 nan 8.310 nan 0.000 0.504 74 V N -1.889 118.042 119.914 0.028 0.000 3.242 74 V HA 0.582 4.701 4.120 -0.002 0.000 0.298 74 V C -1.668 174.461 176.094 0.058 0.000 1.352 74 V CA -1.372 60.964 62.300 0.061 0.000 1.052 74 V CB 2.023 33.880 31.823 0.055 0.000 1.101 74 V HN -0.098 nan 8.190 nan 0.000 0.446 75 K N 0.576 121.028 120.400 0.087 0.000 2.156 75 K HA 0.547 4.865 4.320 -0.002 0.000 0.254 75 K C 0.542 177.197 176.600 0.091 0.000 0.950 75 K CA -1.018 55.314 56.287 0.076 0.000 0.849 75 K CB 2.437 34.984 32.500 0.080 0.000 1.100 75 K HN 0.771 nan 8.250 nan 0.000 0.434 76 R N 1.873 122.418 120.500 0.075 0.000 2.139 76 R HA -0.169 4.170 4.340 -0.002 0.000 0.243 76 R C 1.279 177.662 176.300 0.137 0.000 1.145 76 R CA 1.891 58.039 56.100 0.080 0.000 0.976 76 R CB -0.033 30.314 30.300 0.078 0.000 0.866 76 R HN 0.604 nan 8.270 nan 0.000 0.449 77 E N -0.348 119.943 120.200 0.151 0.000 2.516 77 E HA -0.100 4.248 4.350 -0.002 0.000 0.199 77 E C -0.017 176.714 176.600 0.219 0.000 1.069 77 E CA 0.582 57.088 56.400 0.176 0.000 0.876 77 E CB 0.070 29.850 29.700 0.134 0.000 0.843 77 E HN 0.404 nan 8.360 nan 0.000 0.530 78 D N 0.156 120.688 120.400 0.220 0.000 2.469 78 D HA 0.178 4.817 4.640 -0.002 0.000 0.213 78 D C -0.056 176.402 176.300 0.264 0.000 1.135 78 D CA -0.182 53.985 54.000 0.279 0.000 0.834 78 D CB 0.916 41.885 40.800 0.282 0.000 1.009 78 D HN 0.082 nan 8.370 nan 0.000 0.507 79 I N 1.387 122.087 120.570 0.215 0.000 2.389 79 I HA 0.225 4.394 4.170 -0.002 0.000 0.288 79 I C -0.725 175.531 176.117 0.232 0.000 0.999 79 I CA -0.772 60.647 61.300 0.198 0.000 1.129 79 I CB 1.191 39.255 38.000 0.108 0.000 1.288 79 I HN -0.192 nan 8.210 nan 0.000 0.444 80 F N 9.017 129.046 119.950 0.131 0.000 2.291 80 F HA 0.310 4.835 4.527 -0.003 0.000 0.368 80 F C -0.684 175.159 175.800 0.071 0.000 1.085 80 F CA -0.735 57.305 58.000 0.067 0.000 1.165 80 F CB 0.316 39.306 39.000 -0.018 0.000 1.429 80 F HN 0.352 nan 8.300 nan 0.000 0.503 81 Y N 4.554 124.810 120.300 -0.074 0.000 2.327 81 Y HA 0.476 5.025 4.550 -0.002 0.000 0.336 81 Y C -0.261 175.610 175.900 -0.048 0.000 1.035 81 Y CA -0.374 57.728 58.100 0.003 0.000 1.165 81 Y CB 0.935 39.355 38.460 -0.067 0.000 1.181 81 Y HN 0.442 nan 8.280 nan 0.000 0.494 82 T N 5.038 119.175 114.554 -0.695 0.000 2.823 82 T HA 0.486 4.834 4.350 -0.002 0.000 0.279 82 T C -0.939 173.291 174.700 -0.784 0.000 0.998 82 T CA -0.555 61.246 62.100 -0.498 0.000 0.994 82 T CB 1.220 70.067 68.868 -0.036 0.000 0.960 82 T HN 0.613 nan 8.240 nan 0.000 0.448 83 S N 1.891 117.390 115.700 -0.334 0.000 2.632 83 S HA 0.732 5.201 4.470 -0.002 0.000 0.289 83 S C -1.553 173.062 174.600 0.025 0.000 1.115 83 S CA -0.880 57.267 58.200 -0.088 0.000 0.889 83 S CB 0.933 64.240 63.200 0.179 0.000 1.116 83 S HN 0.615 nan 8.310 nan 0.000 0.486 84 K N 1.587 121.975 120.400 -0.021 0.000 2.422 84 K HA 0.450 4.769 4.320 -0.002 0.000 0.251 84 K C -1.511 175.053 176.600 -0.060 0.000 0.933 84 K CA -0.870 55.300 56.287 -0.195 0.000 0.798 84 K CB 1.959 34.241 32.500 -0.364 0.000 1.238 84 K HN 0.441 nan 8.250 nan 0.000 0.428 85 L N 3.062 124.082 121.223 -0.339 0.000 2.360 85 L HA 0.225 4.563 4.340 -0.002 0.000 0.276 85 L C -0.523 176.452 176.870 0.174 0.000 1.121 85 L CA 0.066 54.862 54.840 -0.075 0.000 0.845 85 L CB 0.253 42.180 42.059 -0.220 0.000 1.143 85 L HN 0.666 nan 8.230 nan 0.000 0.452 86 W N 4.942 126.238 121.300 -0.007 0.000 2.313 86 W HA 0.126 4.785 4.660 -0.001 0.000 0.328 86 W C 0.795 177.155 176.519 -0.264 0.000 1.197 86 W CA -0.692 56.629 57.345 -0.040 0.000 1.235 86 W CB 1.550 31.038 29.460 0.047 0.000 1.158 86 W HN 0.723 nan 8.180 nan 0.000 0.578 87 S N 2.448 117.180 115.700 -1.613 0.000 2.512 87 S HA -0.285 4.184 4.470 -0.002 0.000 0.253 87 S C 1.103 175.137 174.600 -0.943 0.000 0.984 87 S CA 1.616 58.887 58.200 -1.548 0.000 0.962 87 S CB -0.399 62.036 63.200 -1.274 0.000 0.747 87 S HN 0.515 nan 8.310 nan 0.000 0.525 88 N N -0.057 118.296 118.700 -0.579 0.000 2.276 88 N HA 0.114 4.852 4.740 -0.002 0.000 0.212 88 N C -0.134 175.304 175.510 -0.120 0.000 1.127 88 N CA -0.091 52.856 53.050 -0.172 0.000 0.834 88 N CB 0.233 38.772 38.487 0.085 0.000 1.014 88 N HN 0.078 nan 8.380 nan 0.000 0.491 89 S N -0.609 114.949 115.700 -0.235 0.000 3.073 89 S HA 0.148 4.617 4.470 -0.002 0.000 0.252 89 S C 0.264 174.825 174.600 -0.065 0.000 0.953 89 S CA -0.544 57.596 58.200 -0.100 0.000 1.105 89 S CB -0.179 62.996 63.200 -0.041 0.000 1.070 89 S HN 0.298 nan 8.310 nan 0.000 0.574 90 H N 2.094 121.155 119.070 -0.016 0.000 2.457 90 H HA 0.139 4.695 4.556 -0.001 0.000 0.294 90 H C 0.923 176.264 175.328 0.023 0.000 1.064 90 H CA 0.675 56.724 56.048 0.001 0.000 1.330 90 H CB 0.062 29.814 29.762 -0.016 0.000 1.395 90 H HN 0.336 nan 8.280 nan 0.000 0.541 91 R N 1.538 122.115 120.500 0.129 0.000 2.538 91 R HA -0.054 4.284 4.340 -0.002 0.000 0.282 91 R C -1.583 174.762 176.300 0.074 0.000 1.009 91 R CA -1.039 55.114 56.100 0.087 0.000 1.063 91 R CB 0.021 30.357 30.300 0.060 0.000 0.945 91 R HN 0.123 nan 8.270 nan 0.000 0.414 92 P HA -0.277 nan 4.420 nan 0.000 0.219 92 P C 0.260 177.587 177.300 0.044 0.000 1.159 92 P CA 1.627 64.760 63.100 0.055 0.000 0.944 92 P CB 0.165 31.893 31.700 0.046 0.000 0.792 93 E N -1.116 119.106 120.200 0.036 0.000 2.533 93 E HA -0.046 4.303 4.350 -0.002 0.000 0.201 93 E C 1.386 178.003 176.600 0.027 0.000 1.097 93 E CA 0.607 57.023 56.400 0.027 0.000 0.887 93 E CB -1.059 28.655 29.700 0.023 0.000 0.855 93 E HN 0.334 nan 8.360 nan 0.000 0.540 94 L N -0.572 120.673 121.223 0.036 0.000 2.731 94 L HA 0.155 4.494 4.340 -0.002 0.000 0.240 94 L C 1.436 178.331 176.870 0.040 0.000 1.120 94 L CA -0.049 54.809 54.840 0.031 0.000 0.913 94 L CB 0.307 42.383 42.059 0.028 0.000 1.213 94 L HN 0.073 nan 8.230 nan 0.000 0.515 95 V N 0.009 119.959 119.914 0.059 0.000 2.227 95 V HA -0.225 3.894 4.120 -0.002 0.000 0.238 95 V C 2.563 178.702 176.094 0.075 0.000 1.039 95 V CA 1.579 63.936 62.300 0.096 0.000 0.990 95 V CB -0.573 31.313 31.823 0.105 0.000 0.635 95 V HN 0.431 nan 8.190 nan 0.000 0.453 96 R N 0.807 121.330 120.500 0.037 0.000 2.134 96 R HA -0.200 4.139 4.340 -0.002 0.000 0.248 96 R C 0.209 176.497 176.300 -0.020 0.000 1.143 96 R CA 2.708 58.804 56.100 -0.007 0.000 0.957 96 R CB -1.892 28.401 30.300 -0.012 0.000 0.867 96 R HN 0.493 nan 8.270 nan 0.000 0.441 97 P HA -0.114 nan 4.420 nan 0.000 0.216 97 P C 1.026 178.310 177.300 -0.027 0.000 1.150 97 P CA 1.896 64.987 63.100 -0.015 0.000 0.837 97 P CB -0.206 31.491 31.700 -0.004 0.000 0.786 98 A N 0.242 123.054 122.820 -0.013 0.000 1.877 98 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 98 A C 2.246 179.807 177.584 -0.038 0.000 1.186 98 A CA 1.659 53.678 52.037 -0.031 0.000 0.620 98 A CB -1.676 17.341 19.000 0.027 0.000 0.822 98 A HN 0.188 nan 8.150 nan 0.000 0.443 99 L N 0.245 121.432 121.223 -0.061 0.000 2.083 99 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 99 L C 2.047 178.806 176.870 -0.185 0.000 1.083 99 L CA 2.352 57.019 54.840 -0.289 0.000 0.752 99 L CB -0.771 40.936 42.059 -0.586 0.000 0.899 99 L HN 0.531 nan 8.230 nan 0.000 0.433 100 E N -0.749 119.383 120.200 -0.114 0.000 2.106 100 E HA -0.237 4.112 4.350 -0.002 0.000 0.192 100 E C 2.263 178.833 176.600 -0.051 0.000 0.984 100 E CA 0.922 57.276 56.400 -0.077 0.000 0.806 100 E CB -0.153 29.516 29.700 -0.052 0.000 0.750 100 E HN 0.458 nan 8.360 nan 0.000 0.458 101 R N 0.627 121.101 120.500 -0.044 0.000 2.081 101 R HA -0.106 4.232 4.340 -0.002 0.000 0.235 101 R C 2.322 178.627 176.300 0.008 0.000 1.131 101 R CA 1.500 57.589 56.100 -0.018 0.000 0.960 101 R CB -0.016 30.265 30.300 -0.032 0.000 0.856 101 R HN -0.010 nan 8.270 nan 0.000 0.436 102 S N 1.012 116.715 115.700 0.006 0.000 2.348 102 S HA -0.096 4.373 4.470 -0.002 0.000 0.221 102 S C 1.898 176.505 174.600 0.012 0.000 1.033 102 S CA 1.268 59.504 58.200 0.060 0.000 1.010 102 S CB -0.247 63.005 63.200 0.087 0.000 0.891 102 S HN 0.283 nan 8.310 nan 0.000 0.442 103 L N 1.307 122.508 121.223 -0.037 0.000 2.043 103 L HA -0.225 4.113 4.340 -0.002 0.000 0.212 103 L C 2.537 179.376 176.870 -0.051 0.000 1.075 103 L CA 1.553 56.357 54.840 -0.061 0.000 0.752 103 L CB -0.520 41.494 42.059 -0.076 0.000 0.891 103 L HN 0.320 nan 8.230 nan 0.000 0.432 104 K N 0.568 120.949 120.400 -0.032 0.000 2.097 104 K HA -0.159 4.159 4.320 -0.002 0.000 0.205 104 K C 1.704 178.291 176.600 -0.021 0.000 1.050 104 K CA 1.662 57.934 56.287 -0.024 0.000 0.938 104 K CB -0.037 32.456 32.500 -0.012 0.000 0.718 104 K HN 0.413 nan 8.250 nan 0.000 0.442 105 N N -0.062 118.635 118.700 -0.005 0.000 2.331 105 N HA -0.057 4.682 4.740 -0.002 0.000 0.180 105 N C 1.558 177.047 175.510 -0.035 0.000 1.019 105 N CA 0.515 53.564 53.050 -0.001 0.000 0.881 105 N CB 0.109 38.619 38.487 0.038 0.000 0.972 105 N HN 0.128 nan 8.380 nan 0.000 0.435 106 L N 0.293 121.477 121.223 -0.064 0.000 2.162 106 L HA 0.049 4.388 4.340 -0.002 0.000 0.205 106 L C 0.341 177.129 176.870 -0.137 0.000 1.086 106 L CA 0.402 55.160 54.840 -0.137 0.000 0.778 106 L CB 0.077 42.009 42.059 -0.212 0.000 0.928 106 L HN 0.091 nan 8.230 nan 0.000 0.446 107 Q N 0.417 120.155 119.800 -0.103 0.000 2.464 107 Q HA -0.114 4.224 4.340 -0.002 0.000 0.286 107 Q C -0.895 175.035 176.000 -0.117 0.000 1.343 107 Q CA 0.768 56.517 55.803 -0.090 0.000 0.772 107 Q CB -1.906 26.785 28.738 -0.077 0.000 1.160 107 Q HN 0.396 nan 8.270 nan 0.000 0.422 108 L N -0.755 120.384 121.223 -0.140 0.000 2.333 108 L HA 0.452 4.791 4.340 -0.002 0.000 0.263 108 L C 0.975 177.765 176.870 -0.133 0.000 1.014 108 L CA -0.844 53.885 54.840 -0.185 0.000 0.820 108 L CB 1.349 43.231 42.059 -0.296 0.000 1.352 108 L HN -0.134 nan 8.230 nan 0.000 0.421 109 D N 0.207 120.544 120.400 -0.105 0.000 2.349 109 D HA 0.116 4.755 4.640 -0.002 0.000 0.214 109 D C -0.876 175.516 176.300 0.153 0.000 1.063 109 D CA 0.760 54.787 54.000 0.045 0.000 0.847 109 D CB 0.500 41.384 40.800 0.140 0.000 0.933 109 D HN 0.410 nan 8.370 nan 0.000 0.513 110 Y N -2.039 118.217 120.300 -0.073 0.000 2.765 110 Y HA 0.353 4.902 4.550 -0.002 0.000 0.350 110 Y C -1.392 174.464 175.900 -0.074 0.000 1.196 110 Y CA -1.769 56.275 58.100 -0.093 0.000 1.119 110 Y CB 0.443 38.843 38.460 -0.099 0.000 1.368 110 Y HN -0.236 nan 8.280 nan 0.000 0.463 111 V N -1.145 118.760 119.914 -0.016 0.000 2.667 111 V HA 0.517 4.635 4.120 -0.002 0.000 0.308 111 V C -0.068 176.008 176.094 -0.030 0.000 1.048 111 V CA -0.418 61.850 62.300 -0.053 0.000 0.928 111 V CB 2.019 33.825 31.823 -0.027 0.000 1.004 111 V HN 0.975 nan 8.190 nan 0.000 0.444 112 D N 1.337 121.592 120.400 -0.241 0.000 2.234 112 D HA 0.103 4.742 4.640 -0.002 0.000 0.205 112 D C 0.154 176.106 176.300 -0.579 0.000 0.962 112 D CA 1.294 54.983 54.000 -0.518 0.000 0.855 112 D CB 0.768 40.908 40.800 -1.099 0.000 0.951 112 D HN 0.444 nan 8.370 nan 0.000 0.500 113 L N -0.154 120.830 121.223 -0.399 0.000 2.455 113 L HA 0.391 4.730 4.340 -0.002 0.000 0.264 113 L C -2.056 174.832 176.870 0.029 0.000 0.968 113 L CA -1.001 53.765 54.840 -0.124 0.000 0.827 113 L CB 2.267 44.356 42.059 0.051 0.000 1.317 113 L HN -0.233 nan 8.230 nan 0.000 0.407 114 Y N 4.807 125.052 120.300 -0.092 0.000 2.406 114 Y HA 0.785 5.334 4.550 -0.002 0.000 0.340 114 Y C -1.503 174.378 175.900 -0.032 0.000 0.975 114 Y CA -1.094 56.961 58.100 -0.075 0.000 1.056 114 Y CB 1.571 39.984 38.460 -0.078 0.000 1.210 114 Y HN 0.635 nan 8.280 nan 0.000 0.448 115 L N 5.494 126.502 121.223 -0.358 0.000 2.279 115 L HA 0.603 4.942 4.340 -0.002 0.000 0.262 115 L C -0.742 175.927 176.870 -0.334 0.000 1.019 115 L CA -1.241 53.445 54.840 -0.257 0.000 0.823 115 L CB 2.349 44.323 42.059 -0.142 0.000 1.358 115 L HN 0.480 nan 8.230 nan 0.000 0.432 116 I N 0.498 120.996 120.570 -0.121 0.000 2.287 116 I HA 0.106 4.275 4.170 -0.002 0.000 0.290 116 I C 1.041 177.248 176.117 0.150 0.000 1.069 116 I CA -0.135 61.184 61.300 0.031 0.000 1.237 116 I CB 0.968 39.026 38.000 0.097 0.000 1.418 116 I HN 0.702 nan 8.210 nan 0.000 0.481 117 H N 5.676 124.821 119.070 0.126 0.000 2.289 117 H HA -0.121 4.433 4.556 -0.003 0.000 0.296 117 H C -0.301 175.263 175.328 0.394 0.000 1.091 117 H CA 1.655 57.847 56.048 0.239 0.000 1.274 117 H CB 0.413 30.387 29.762 0.352 0.000 1.364 117 H HN 0.428 nan 8.280 nan 0.000 0.490 118 F N -1.616 118.488 119.950 0.257 0.000 2.581 118 F HA 0.270 4.796 4.527 -0.001 0.000 0.311 118 F C -2.076 173.745 175.800 0.036 0.000 1.113 118 F CA -3.009 55.044 58.000 0.088 0.000 0.935 118 F CB 1.845 40.721 39.000 -0.206 0.000 1.232 118 F HN -0.158 nan 8.300 nan 0.000 0.445 119 P HA -0.124 nan 4.420 nan 0.000 0.218 119 P C 0.112 177.149 177.300 -0.438 0.000 1.148 119 P CA 1.158 63.937 63.100 -0.535 0.000 0.822 119 P CB 0.181 31.360 31.700 -0.868 0.000 0.784 120 V N -0.282 119.431 119.914 -0.336 0.000 2.498 120 V HA 0.267 4.386 4.120 -0.002 0.000 0.279 120 V C -0.031 176.116 176.094 0.088 0.000 1.048 120 V CA -0.303 61.947 62.300 -0.083 0.000 0.967 120 V CB 0.793 32.655 31.823 0.065 0.000 0.988 120 V HN -0.054 nan 8.190 nan 0.000 0.473 121 S N 5.412 121.212 115.700 0.167 0.000 2.632 121 S HA 0.757 5.225 4.470 -0.002 0.000 0.271 121 S C -0.223 174.496 174.600 0.199 0.000 1.260 121 S CA -0.170 58.191 58.200 0.268 0.000 1.010 121 S CB 1.605 64.971 63.200 0.276 0.000 0.965 121 S HN 1.334 nan 8.310 nan 0.000 0.534 122 V N -0.962 118.983 119.914 0.051 0.000 3.102 122 V HA 0.696 4.814 4.120 -0.002 0.000 0.312 122 V C -0.827 175.282 176.094 0.026 0.000 1.135 122 V CA -1.490 60.836 62.300 0.044 0.000 1.022 122 V CB 1.272 33.101 31.823 0.011 0.000 1.056 122 V HN 0.528 nan 8.190 nan 0.000 0.436 123 K N 3.108 123.527 120.400 0.032 0.000 2.448 123 K HA 0.344 4.663 4.320 -0.002 0.000 0.278 123 K C -2.325 174.296 176.600 0.035 0.000 1.009 123 K CA -1.222 55.087 56.287 0.036 0.000 0.995 123 K CB 0.114 32.634 32.500 0.033 0.000 0.917 123 K HN 0.699 nan 8.250 nan 0.000 0.481 124 P HA 0.229 nan 4.420 nan 0.000 0.269 124 P C -0.129 177.199 177.300 0.048 0.000 1.215 124 P CA -0.129 62.992 63.100 0.035 0.000 0.780 124 P CB 0.962 32.680 31.700 0.029 0.000 0.898 125 G N 1.004 109.840 108.800 0.060 0.000 2.351 125 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.353 125 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.353 125 G C 0.330 175.285 174.900 0.091 0.000 1.358 125 G CA -0.470 44.669 45.100 0.065 0.000 0.995 125 G HN 0.313 nan 8.290 nan 0.000 0.611 126 E N 0.190 120.440 120.200 0.083 0.000 2.033 126 E HA -0.095 4.254 4.350 -0.002 0.000 0.199 126 E C 1.237 177.905 176.600 0.114 0.000 1.011 126 E CA 1.232 57.691 56.400 0.099 0.000 0.815 126 E CB -0.304 29.440 29.700 0.073 0.000 0.755 126 E HN 0.626 nan 8.360 nan 0.000 0.451 127 E N 0.709 120.965 120.200 0.093 0.000 2.868 127 E HA -0.100 4.249 4.350 -0.002 0.000 0.246 127 E C 1.019 177.713 176.600 0.156 0.000 0.962 127 E CA -0.367 56.092 56.400 0.098 0.000 0.955 127 E CB 0.642 30.390 29.700 0.080 0.000 0.903 127 E HN -0.100 nan 8.360 nan 0.000 0.524 128 V N 5.477 125.485 119.914 0.157 0.000 2.626 128 V HA -0.142 3.977 4.120 -0.002 0.000 0.252 128 V C 0.964 177.323 176.094 0.443 0.000 1.067 128 V CA 1.360 63.815 62.300 0.258 0.000 1.081 128 V CB -0.032 31.765 31.823 -0.044 0.000 0.686 128 V HN 0.576 nan 8.190 nan 0.000 0.468 129 I N 0.762 121.497 120.570 0.275 0.000 2.796 129 I HA 0.286 4.455 4.170 -0.002 0.000 0.279 129 I C -2.595 173.604 176.117 0.137 0.000 1.289 129 I CA -1.600 59.870 61.300 0.284 0.000 1.021 129 I CB 1.542 39.724 38.000 0.303 0.000 1.414 129 I HN 0.139 nan 8.210 nan 0.000 0.562 130 P HA 0.094 nan 4.420 nan 0.000 0.266 130 P C -0.808 176.487 177.300 -0.009 0.000 1.193 130 P CA 0.221 63.344 63.100 0.040 0.000 0.770 130 P CB 0.571 32.288 31.700 0.029 0.000 0.836 131 K N 1.390 121.786 120.400 -0.007 0.000 2.498 131 K HA 0.300 4.618 4.320 -0.002 0.000 0.254 131 K C -0.780 175.811 176.600 -0.015 0.000 0.933 131 K CA -0.888 55.383 56.287 -0.026 0.000 0.806 131 K CB 2.120 34.608 32.500 -0.020 0.000 1.301 131 K HN 0.399 nan 8.250 nan 0.000 0.432 132 D N 2.144 122.533 120.400 -0.019 0.000 2.361 132 D HA -0.052 4.587 4.640 -0.002 0.000 0.239 132 D C 0.946 177.244 176.300 -0.003 0.000 1.200 132 D CA 0.318 54.314 54.000 -0.005 0.000 0.915 132 D CB 0.999 41.798 40.800 -0.001 0.000 1.170 132 D HN 0.570 nan 8.370 nan 0.000 0.444 133 E N 0.636 120.837 120.200 0.002 0.000 2.510 133 E HA -0.168 4.180 4.350 -0.002 0.000 0.202 133 E C -0.145 176.454 176.600 -0.001 0.000 1.072 133 E CA 0.753 57.154 56.400 0.001 0.000 0.883 133 E CB -0.579 29.124 29.700 0.004 0.000 0.818 133 E HN 0.366 nan 8.360 nan 0.000 0.548 134 N N 0.084 118.782 118.700 -0.002 0.000 2.416 134 N HA 0.220 4.959 4.740 -0.002 0.000 0.267 134 N C 0.414 175.919 175.510 -0.009 0.000 1.294 134 N CA 0.038 53.086 53.050 -0.003 0.000 0.891 134 N CB 1.275 39.763 38.487 0.001 0.000 1.238 134 N HN 0.261 nan 8.380 nan 0.000 0.508 135 G N 1.154 109.946 108.800 -0.014 0.000 2.196 135 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.268 135 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.268 135 G C 0.125 175.006 174.900 -0.031 0.000 0.975 135 G CA 0.334 45.420 45.100 -0.023 0.000 0.648 135 G HN 0.160 nan 8.290 nan 0.000 0.538 136 K N 0.479 120.865 120.400 -0.023 0.000 2.368 136 K HA 0.347 4.666 4.320 -0.002 0.000 0.282 136 K C 0.992 177.545 176.600 -0.077 0.000 1.035 136 K CA -0.390 55.883 56.287 -0.024 0.000 0.973 136 K CB 0.842 33.346 32.500 0.006 0.000 0.957 136 K HN 0.366 nan 8.250 nan 0.000 0.474 137 I N 3.984 124.464 120.570 -0.150 0.000 2.556 137 I HA -0.045 4.123 4.170 -0.002 0.000 0.284 137 I C 0.499 176.343 176.117 -0.454 0.000 1.114 137 I CA -0.296 60.790 61.300 -0.356 0.000 1.418 137 I CB 0.395 38.028 38.000 -0.611 0.000 1.394 137 I HN 0.251 nan 8.210 nan 0.000 0.552 138 L N 8.263 129.303 121.223 -0.305 0.000 2.375 138 L HA 0.246 4.585 4.340 -0.002 0.000 0.276 138 L C -0.106 176.659 176.870 -0.175 0.000 1.162 138 L CA -0.169 54.573 54.840 -0.163 0.000 0.991 138 L CB -0.727 41.301 42.059 -0.053 0.000 1.315 138 L HN 0.383 nan 8.230 nan 0.000 0.431 139 F N 0.830 120.836 119.950 0.094 0.000 2.426 139 F HA 0.238 4.764 4.527 -0.002 0.000 0.309 139 F C 0.730 176.569 175.800 0.065 0.000 1.246 139 F CA 0.071 58.128 58.000 0.096 0.000 1.229 139 F CB 0.472 39.529 39.000 0.096 0.000 1.255 139 F HN 0.339 nan 8.300 nan 0.000 0.558 140 D N -1.526 119.037 120.400 0.270 0.000 2.570 140 D HA 0.377 5.016 4.640 -0.002 0.000 0.244 140 D C -1.386 174.993 176.300 0.131 0.000 1.178 140 D CA -0.504 53.589 54.000 0.154 0.000 0.881 140 D CB 1.858 42.724 40.800 0.109 0.000 1.453 140 D HN 0.516 nan 8.370 nan 0.000 0.447 141 T N -0.713 113.891 114.554 0.084 0.000 2.809 141 T HA 0.709 5.058 4.350 -0.002 0.000 0.284 141 T C -0.940 173.784 174.700 0.040 0.000 0.992 141 T CA -0.589 61.540 62.100 0.048 0.000 0.957 141 T CB 0.840 69.725 68.868 0.028 0.000 0.942 141 T HN 0.150 nan 8.240 nan 0.000 0.439 142 V N 2.486 122.415 119.914 0.025 0.000 2.760 142 V HA 0.413 4.531 4.120 -0.002 0.000 0.309 142 V C -0.648 175.442 176.094 -0.008 0.000 1.077 142 V CA -1.002 61.314 62.300 0.027 0.000 0.910 142 V CB 2.091 33.954 31.823 0.067 0.000 1.008 142 V HN 0.998 nan 8.190 nan 0.000 0.424 143 D N 2.933 123.336 120.400 0.004 0.000 2.346 143 D HA 0.169 4.807 4.640 -0.002 0.000 0.260 143 D C 1.118 177.421 176.300 0.005 0.000 1.252 143 D CA 0.279 54.276 54.000 -0.005 0.000 0.895 143 D CB 1.053 41.860 40.800 0.011 0.000 1.097 143 D HN 0.486 nan 8.370 nan 0.000 0.489 144 L N 2.834 124.038 121.223 -0.032 0.000 2.187 144 L HA -0.232 4.106 4.340 -0.002 0.000 0.213 144 L C 2.361 179.298 176.870 0.112 0.000 1.100 144 L CA 0.636 55.475 54.840 -0.001 0.000 0.765 144 L CB -0.176 41.847 42.059 -0.061 0.000 0.904 144 L HN 0.553 nan 8.230 nan 0.000 0.437 145 C N -0.539 118.811 119.300 0.084 0.000 2.419 145 C HA -0.114 4.345 4.460 -0.002 0.000 0.281 145 C C 3.027 178.116 174.990 0.165 0.000 1.336 145 C CA 0.717 59.817 59.018 0.138 0.000 1.770 145 C CB -1.022 26.760 27.740 0.069 0.000 1.929 145 C HN 0.618 nan 8.230 nan 0.000 0.509 146 A N 0.189 123.074 122.820 0.108 0.000 1.930 146 A HA -0.089 4.229 4.320 -0.002 0.000 0.215 146 A C 2.192 179.842 177.584 0.111 0.000 1.176 146 A CA 2.131 54.224 52.037 0.092 0.000 0.632 146 A CB -0.916 18.122 19.000 0.062 0.000 0.819 146 A HN 0.523 nan 8.150 nan 0.000 0.445 147 T N -1.143 113.488 114.554 0.129 0.000 2.674 147 T HA -0.194 4.155 4.350 -0.002 0.000 0.265 147 T C 1.638 176.437 174.700 0.166 0.000 1.039 147 T CA 1.198 63.384 62.100 0.145 0.000 1.150 147 T CB -0.388 68.570 68.868 0.149 0.000 0.864 147 T HN 0.700 nan 8.240 nan 0.000 0.427 148 W N 1.989 123.318 121.300 0.049 0.000 2.421 148 W HA -0.080 4.579 4.660 -0.002 0.000 0.270 148 W C 1.735 178.292 176.519 0.064 0.000 1.233 148 W CA 1.025 58.403 57.345 0.054 0.000 1.226 148 W CB -0.112 29.379 29.460 0.051 0.000 1.121 148 W HN 0.422 nan 8.180 nan 0.000 0.579 149 E N -0.009 120.247 120.200 0.094 0.000 2.158 149 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 149 E C 2.417 178.988 176.600 -0.048 0.000 0.982 149 E CA 1.227 57.639 56.400 0.019 0.000 0.823 149 E CB -0.202 29.538 29.700 0.068 0.000 0.766 149 E HN 0.159 nan 8.360 nan 0.000 0.468 150 A N 0.409 123.213 122.820 -0.026 0.000 1.968 150 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 150 A C 2.008 179.552 177.584 -0.067 0.000 1.169 150 A CA 0.814 52.838 52.037 -0.021 0.000 0.638 150 A CB -0.175 18.838 19.000 0.022 0.000 0.812 150 A HN 0.152 nan 8.150 nan 0.000 0.446 151 M N -0.162 119.338 119.600 -0.166 0.000 2.132 151 M HA -0.119 4.359 4.480 -0.002 0.000 0.263 151 M C 1.867 177.992 176.300 -0.291 0.000 1.065 151 M CA 1.400 56.545 55.300 -0.258 0.000 1.122 151 M CB -1.383 30.870 32.600 -0.578 0.000 1.365 151 M HN 0.527 nan 8.290 nan 0.000 0.411 152 E N 0.095 120.088 120.200 -0.345 0.000 2.077 152 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 152 E C 2.010 178.627 176.600 0.029 0.000 0.989 152 E CA 1.001 57.351 56.400 -0.084 0.000 0.800 152 E CB -0.080 29.593 29.700 -0.046 0.000 0.746 152 E HN 0.496 nan 8.360 nan 0.000 0.452 153 K N 0.106 120.495 120.400 -0.019 0.000 2.211 153 K HA -0.081 4.237 4.320 -0.002 0.000 0.203 153 K C 2.173 178.767 176.600 -0.010 0.000 1.050 153 K CA 0.742 57.032 56.287 0.005 0.000 0.945 153 K CB -0.048 32.450 32.500 -0.004 0.000 0.732 153 K HN 0.198 nan 8.250 nan 0.000 0.451 154 C N 1.015 120.294 119.300 -0.035 0.000 2.466 154 C HA -0.014 4.445 4.460 -0.002 0.000 0.278 154 C C 2.560 177.512 174.990 -0.063 0.000 1.288 154 C CA 0.347 59.335 59.018 -0.050 0.000 1.722 154 C CB -0.345 27.364 27.740 -0.051 0.000 2.017 154 C HN 0.411 nan 8.230 nan 0.000 0.488 155 K N 1.172 121.525 120.400 -0.079 0.000 2.063 155 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 155 K C 1.446 177.996 176.600 -0.083 0.000 1.048 155 K CA 1.740 57.949 56.287 -0.130 0.000 0.928 155 K CB -0.599 31.741 32.500 -0.266 0.000 0.713 155 K HN 0.459 nan 8.250 nan 0.000 0.442 156 D N 0.057 120.461 120.400 0.007 0.000 2.149 156 D HA -0.074 4.565 4.640 -0.002 0.000 0.201 156 D C 1.527 177.827 176.300 0.001 0.000 0.972 156 D CA 1.127 55.152 54.000 0.042 0.000 0.835 156 D CB -0.050 40.810 40.800 0.099 0.000 0.966 156 D HN 0.247 nan 8.370 nan 0.000 0.476 157 A N 0.026 122.838 122.820 -0.013 0.000 2.216 157 A HA 0.225 4.543 4.320 -0.002 0.000 0.214 157 A C 1.841 179.404 177.584 -0.036 0.000 1.160 157 A CA 1.462 53.486 52.037 -0.022 0.000 0.725 157 A CB -0.485 18.500 19.000 -0.025 0.000 0.784 157 A HN 0.296 nan 8.150 nan 0.000 0.472 158 G N -1.474 107.295 108.800 -0.052 0.000 2.162 158 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.260 158 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.260 158 G C 0.762 175.623 174.900 -0.065 0.000 0.976 158 G CA 0.537 45.590 45.100 -0.078 0.000 0.655 158 G HN 0.480 nan 8.290 nan 0.000 0.533 159 L N -0.296 120.897 121.223 -0.049 0.000 2.313 159 L HA 0.452 4.791 4.340 -0.002 0.000 0.214 159 L C 1.561 178.409 176.870 -0.038 0.000 1.119 159 L CA 1.147 55.967 54.840 -0.034 0.000 0.809 159 L CB -0.054 41.955 42.059 -0.083 0.000 0.933 159 L HN 0.570 nan 8.230 nan 0.000 0.449 160 A N -0.863 121.915 122.820 -0.071 0.000 2.359 160 A HA 0.428 4.746 4.320 -0.002 0.000 0.303 160 A C 0.391 177.911 177.584 -0.107 0.000 1.066 160 A CA -0.663 51.329 52.037 -0.075 0.000 0.730 160 A CB 1.231 20.184 19.000 -0.077 0.000 1.211 160 A HN -0.155 nan 8.150 nan 0.000 0.439 161 K N 0.702 121.014 120.400 -0.147 0.000 2.103 161 K HA 0.115 4.434 4.320 -0.002 0.000 0.204 161 K C 0.169 176.624 176.600 -0.242 0.000 1.052 161 K CA 1.121 57.234 56.287 -0.291 0.000 0.945 161 K CB 0.043 32.199 32.500 -0.573 0.000 0.722 161 K HN 0.577 nan 8.250 nan 0.000 0.443 162 S N 0.361 115.950 115.700 -0.186 0.000 2.540 162 S HA 0.530 4.998 4.470 -0.002 0.000 0.275 162 S C -0.236 174.353 174.600 -0.017 0.000 1.123 162 S CA -0.946 57.217 58.200 -0.062 0.000 0.907 162 S CB 1.996 65.209 63.200 0.022 0.000 1.081 162 S HN 0.210 nan 8.310 nan 0.000 0.476 163 I N -0.354 120.217 120.570 0.001 0.000 2.750 163 I HA 1.058 5.226 4.170 -0.002 0.000 0.308 163 I C 0.281 176.521 176.117 0.205 0.000 1.016 163 I CA -0.881 60.430 61.300 0.019 0.000 1.098 163 I CB 1.838 39.697 38.000 -0.234 0.000 1.279 163 I HN 0.759 nan 8.210 nan 0.000 0.454 164 G N 2.163 111.109 108.800 0.244 0.000 2.488 164 G HA2 0.555 4.514 3.960 -0.002 0.000 0.301 164 G HA3 0.555 4.514 3.960 -0.002 0.000 0.301 164 G C -1.259 173.703 174.900 0.104 0.000 1.339 164 G CA -0.209 45.047 45.100 0.259 0.000 0.803 164 G HN 0.982 nan 8.290 nan 0.000 0.482 165 V N -2.654 117.178 119.914 -0.137 0.000 3.103 165 V HA 0.968 5.087 4.120 -0.002 0.000 0.318 165 V C -0.072 175.906 176.094 -0.193 0.000 1.114 165 V CA -0.592 61.448 62.300 -0.433 0.000 1.020 165 V CB 1.528 32.524 31.823 -1.378 0.000 1.085 165 V HN 1.457 nan 8.190 nan 0.000 0.446 166 S N 1.163 116.804 115.700 -0.099 0.000 2.540 166 S HA 0.516 4.985 4.470 -0.002 0.000 0.275 166 S C -0.142 174.713 174.600 0.425 0.000 1.123 166 S CA -0.132 58.189 58.200 0.201 0.000 0.907 166 S CB 0.895 64.216 63.200 0.203 0.000 1.081 166 S HN 1.208 nan 8.310 nan 0.000 0.476 167 N N 1.055 120.065 118.700 0.516 0.000 2.741 167 N HA -0.152 4.587 4.740 -0.002 0.000 0.250 167 N C -1.114 174.616 175.510 0.366 0.000 1.115 167 N CA 0.873 54.265 53.050 0.570 0.000 0.724 167 N CB -1.412 37.495 38.487 0.701 0.000 1.090 167 N HN 0.447 nan 8.380 nan 0.000 0.558 168 F N 1.884 121.871 119.950 0.062 0.000 2.385 168 F HA 0.338 4.863 4.527 -0.003 0.000 0.336 168 F C 1.400 177.207 175.800 0.011 0.000 1.100 168 F CA -1.228 56.746 58.000 -0.043 0.000 1.116 168 F CB 0.756 39.727 39.000 -0.048 0.000 1.166 168 F HN 0.050 nan 8.300 nan 0.000 0.511 169 N N 1.920 120.628 118.700 0.012 0.000 2.530 169 N HA 0.091 4.830 4.740 -0.002 0.000 0.283 169 N C 1.197 176.693 175.510 -0.023 0.000 1.238 169 N CA -0.399 52.669 53.050 0.031 0.000 0.971 169 N CB 0.235 38.710 38.487 -0.020 0.000 1.195 169 N HN 0.724 nan 8.380 nan 0.000 0.583 170 H N 0.308 119.282 119.070 -0.160 0.000 2.289 170 H HA -0.191 4.363 4.556 -0.003 0.000 0.294 170 H C 1.943 177.088 175.328 -0.304 0.000 1.095 170 H CA 2.280 58.106 56.048 -0.371 0.000 1.256 170 H CB 0.143 29.627 29.762 -0.464 0.000 1.359 170 H HN 0.649 nan 8.280 nan 0.000 0.487 171 R N 0.511 120.806 120.500 -0.343 0.000 2.080 171 R HA -0.130 4.208 4.340 -0.002 0.000 0.236 171 R C 2.842 178.957 176.300 -0.307 0.000 1.137 171 R CA 1.670 57.568 56.100 -0.337 0.000 0.943 171 R CB -0.330 29.855 30.300 -0.192 0.000 0.846 171 R HN 0.372 nan 8.270 nan 0.000 0.431 172 L N 0.643 121.689 121.223 -0.295 0.000 2.017 172 L HA -0.223 4.115 4.340 -0.002 0.000 0.208 172 L C 2.581 179.374 176.870 -0.128 0.000 1.073 172 L CA 0.762 55.394 54.840 -0.347 0.000 0.745 172 L CB -0.513 41.124 42.059 -0.702 0.000 0.894 172 L HN 0.240 nan 8.230 nan 0.000 0.432 173 L N 0.164 121.383 121.223 -0.006 0.000 2.012 173 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 173 L C 2.529 179.404 176.870 0.009 0.000 1.073 173 L CA 1.759 56.670 54.840 0.119 0.000 0.748 173 L CB -0.661 41.539 42.059 0.234 0.000 0.891 173 L HN 0.210 nan 8.230 nan 0.000 0.431 174 E N -1.026 119.100 120.200 -0.124 0.000 2.051 174 E HA -0.278 4.071 4.350 -0.002 0.000 0.192 174 E C 2.299 178.836 176.600 -0.105 0.000 0.991 174 E CA 1.641 57.971 56.400 -0.117 0.000 0.799 174 E CB -0.285 29.233 29.700 -0.304 0.000 0.748 174 E HN 0.417 nan 8.360 nan 0.000 0.449 175 M N -0.011 119.507 119.600 -0.136 0.000 2.110 175 M HA -0.236 4.243 4.480 -0.002 0.000 0.257 175 M C 1.597 177.833 176.300 -0.107 0.000 1.071 175 M CA 1.806 57.037 55.300 -0.116 0.000 1.096 175 M CB -0.189 32.329 32.600 -0.137 0.000 1.300 175 M HN 0.164 nan 8.290 nan 0.000 0.411 176 I N 0.625 121.112 120.570 -0.137 0.000 2.179 176 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 176 I C 2.493 178.483 176.117 -0.213 0.000 1.088 176 I CA 1.495 62.641 61.300 -0.258 0.000 1.357 176 I CB -1.594 36.093 38.000 -0.521 0.000 1.051 176 I HN 0.480 nan 8.210 nan 0.000 0.409 177 L N 0.734 121.867 121.223 -0.150 0.000 2.013 177 L HA -0.237 4.101 4.340 -0.002 0.000 0.212 177 L C 1.521 178.360 176.870 -0.052 0.000 1.073 177 L CA 1.498 56.286 54.840 -0.087 0.000 0.753 177 L CB -0.575 41.467 42.059 -0.029 0.000 0.890 177 L HN 0.357 nan 8.230 nan 0.000 0.432 178 N N 0.185 118.857 118.700 -0.047 0.000 2.313 178 N HA 0.005 4.744 4.740 -0.002 0.000 0.207 178 N C 0.232 175.725 175.510 -0.028 0.000 1.141 178 N CA 0.201 53.233 53.050 -0.030 0.000 0.830 178 N CB 0.114 38.584 38.487 -0.028 0.000 1.008 178 N HN 0.287 nan 8.380 nan 0.000 0.481 179 K N 2.043 122.424 120.400 -0.031 0.000 2.401 179 K HA 0.152 4.471 4.320 -0.002 0.000 0.278 179 K C -2.465 174.138 176.600 0.005 0.000 1.018 179 K CA -1.307 54.974 56.287 -0.009 0.000 0.981 179 K CB 0.584 33.089 32.500 0.009 0.000 0.933 179 K HN -0.151 nan 8.250 nan 0.000 0.477 180 P HA 0.038 nan 4.420 nan 0.000 0.266 180 P C -0.215 177.093 177.300 0.013 0.000 1.215 180 P CA 0.622 63.725 63.100 0.007 0.000 0.763 180 P CB 0.728 32.431 31.700 0.005 0.000 0.806 181 G N 2.484 111.288 108.800 0.005 0.000 2.176 181 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.252 181 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.252 181 G C -0.051 174.852 174.900 0.006 0.000 1.024 181 G CA -0.488 44.611 45.100 -0.000 0.000 0.755 181 G HN 0.573 nan 8.290 nan 0.000 0.507 182 L N -0.072 121.164 121.223 0.021 0.000 2.525 182 L HA 0.488 4.827 4.340 -0.002 0.000 0.278 182 L C 1.432 178.295 176.870 -0.012 0.000 1.218 182 L CA 1.529 56.404 54.840 0.059 0.000 0.878 182 L CB 0.758 42.849 42.059 0.054 0.000 1.127 182 L HN 0.270 nan 8.230 nan 0.000 0.492 183 K N 3.038 123.400 120.400 -0.063 0.000 2.350 183 K HA 0.125 4.444 4.320 -0.002 0.000 0.196 183 K C -0.867 175.416 176.600 -0.527 0.000 1.084 183 K CA 0.201 56.256 56.287 -0.387 0.000 0.967 183 K CB 0.377 32.500 32.500 -0.629 0.000 0.950 183 K HN 0.580 nan 8.250 nan 0.000 0.512 184 Y N 1.954 122.394 120.300 0.233 0.000 2.315 184 Y HA 0.247 4.797 4.550 -0.001 0.000 0.324 184 Y C -1.124 175.030 175.900 0.423 0.000 1.062 184 Y CA -1.625 56.631 58.100 0.260 0.000 1.159 184 Y CB 1.216 39.793 38.460 0.196 0.000 1.145 184 Y HN -0.120 nan 8.280 nan 0.000 0.442 185 K N 3.510 124.126 120.400 0.361 0.000 2.326 185 K HA 0.326 4.645 4.320 -0.002 0.000 0.275 185 K C -2.710 174.041 176.600 0.251 0.000 1.018 185 K CA -1.683 54.712 56.287 0.179 0.000 0.962 185 K CB 0.388 32.923 32.500 0.057 0.000 0.953 185 K HN 0.256 nan 8.250 nan 0.000 0.475 186 P HA -0.116 nan 4.420 nan 0.000 0.262 186 P C 0.699 178.069 177.300 0.118 0.000 1.182 186 P CA -0.011 63.164 63.100 0.124 0.000 0.761 186 P CB 0.926 32.458 31.700 -0.280 0.000 0.795 187 V N 3.432 123.451 119.914 0.174 0.000 2.809 187 V HA -0.092 4.027 4.120 -0.002 0.000 0.256 187 V C 0.962 177.097 176.094 0.069 0.000 1.080 187 V CA 1.803 64.168 62.300 0.108 0.000 1.102 187 V CB -0.455 31.444 31.823 0.125 0.000 0.705 187 V HN 0.968 nan 8.190 nan 0.000 0.475 188 C N -1.859 117.480 119.300 0.064 0.000 3.275 188 C HA 0.595 5.054 4.460 -0.002 0.000 0.340 188 C C -0.963 174.044 174.990 0.029 0.000 1.366 188 C CA -1.240 57.808 59.018 0.049 0.000 1.227 188 C CB 1.176 28.961 27.740 0.076 0.000 1.512 188 C HN 0.285 nan 8.230 nan 0.000 0.461 189 N N 1.190 119.920 118.700 0.049 0.000 2.577 189 N HA 0.300 5.038 4.740 -0.002 0.000 0.275 189 N C -1.219 174.364 175.510 0.121 0.000 1.091 189 N CA 0.086 53.174 53.050 0.063 0.000 0.843 189 N CB 1.579 40.118 38.487 0.088 0.000 1.295 189 N HN 0.930 nan 8.380 nan 0.000 0.530 190 Q N 3.317 123.212 119.800 0.158 0.000 2.337 190 Q HA 0.469 4.808 4.340 -0.002 0.000 0.255 190 Q C -0.718 175.497 176.000 0.359 0.000 0.997 190 Q CA -0.486 55.462 55.803 0.241 0.000 0.925 190 Q CB 0.489 29.376 28.738 0.247 0.000 1.212 190 Q HN 0.461 nan 8.270 nan 0.000 0.436 191 V N 0.494 120.536 119.914 0.214 0.000 3.040 191 V HA 0.514 4.633 4.120 -0.002 0.000 0.312 191 V C -0.452 175.264 176.094 -0.630 0.000 1.115 191 V CA -1.264 61.047 62.300 0.019 0.000 0.998 191 V CB 1.711 33.587 31.823 0.090 0.000 1.042 191 V HN 0.856 nan 8.190 nan 0.000 0.433 192 E N 0.602 120.082 120.200 -1.200 0.000 2.452 192 E HA 0.307 4.655 4.350 -0.002 0.000 0.261 192 E C -0.930 175.448 176.600 -0.371 0.000 0.987 192 E CA 0.123 55.887 56.400 -1.061 0.000 0.926 192 E CB 0.766 30.094 29.700 -0.619 0.000 0.934 192 E HN 1.010 nan 8.360 nan 0.000 0.452 193 C N 5.634 124.803 119.300 -0.219 0.000 3.029 193 C HA 0.373 4.831 4.460 -0.002 0.000 0.396 193 C C -1.769 173.208 174.990 -0.021 0.000 1.072 193 C CA -0.474 58.460 59.018 -0.140 0.000 1.269 193 C CB -0.459 27.245 27.740 -0.061 0.000 1.684 193 C HN 0.984 nan 8.230 nan 0.000 0.510 194 H N 3.450 122.634 119.070 0.189 0.000 2.960 194 H HA 0.651 5.206 4.556 -0.002 0.000 0.338 194 H C -2.456 172.989 175.328 0.195 0.000 1.261 194 H CA -1.709 54.449 56.048 0.183 0.000 1.136 194 H CB 0.214 30.069 29.762 0.154 0.000 1.875 194 H HN 0.101 nan 8.280 nan 0.000 0.550 195 P HA -0.234 nan 4.420 nan 0.000 0.218 195 P C 0.453 177.958 177.300 0.343 0.000 1.146 195 P CA 1.529 64.683 63.100 0.090 0.000 0.813 195 P CB 0.077 31.677 31.700 -0.167 0.000 0.778 196 Y N -2.351 118.174 120.300 0.374 0.000 2.529 196 Y HA 0.255 4.804 4.550 -0.002 0.000 0.290 196 Y C 0.774 176.878 175.900 0.340 0.000 1.177 196 Y CA -0.311 57.965 58.100 0.293 0.000 1.305 196 Y CB -0.503 38.083 38.460 0.210 0.000 1.047 196 Y HN -0.119 nan 8.280 nan 0.000 0.522 197 F N 1.726 121.731 119.950 0.091 0.000 3.015 197 F HA 0.187 4.713 4.527 -0.002 0.000 0.415 197 F C -0.493 175.177 175.800 -0.218 0.000 1.185 197 F CA -1.038 56.852 58.000 -0.185 0.000 1.188 197 F CB -0.031 38.716 39.000 -0.421 0.000 2.558 197 F HN -0.028 nan 8.300 nan 0.000 0.587 198 N N 2.418 121.059 118.700 -0.098 0.000 2.968 198 N HA 0.036 4.775 4.740 -0.002 0.000 0.271 198 N C -0.274 175.141 175.510 -0.158 0.000 1.174 198 N CA -0.320 52.715 53.050 -0.025 0.000 1.096 198 N CB 0.652 39.252 38.487 0.188 0.000 1.403 198 N HN 0.627 nan 8.380 nan 0.000 0.522 199 Q N 1.262 120.905 119.800 -0.260 0.000 1.961 199 Q HA -0.140 4.198 4.340 -0.002 0.000 0.109 199 Q C 1.519 177.438 176.000 -0.136 0.000 0.857 199 Q CA 0.202 55.845 55.803 -0.266 0.000 1.015 199 Q CB -0.151 28.480 28.738 -0.177 0.000 1.528 199 Q HN 0.525 nan 8.270 nan 0.000 0.347 200 R N 1.135 121.562 120.500 -0.123 0.000 2.097 200 R HA -0.267 4.071 4.340 -0.002 0.000 0.236 200 R C 1.602 177.873 176.300 -0.049 0.000 1.135 200 R CA 1.945 58.005 56.100 -0.066 0.000 0.934 200 R CB 0.096 30.363 30.300 -0.055 0.000 0.846 200 R HN 0.182 nan 8.270 nan 0.000 0.431 201 K N 0.330 120.687 120.400 -0.072 0.000 2.032 201 K HA -0.212 4.107 4.320 -0.002 0.000 0.218 201 K C 2.045 178.649 176.600 0.007 0.000 1.054 201 K CA 1.935 58.190 56.287 -0.052 0.000 0.941 201 K CB -0.558 31.886 32.500 -0.094 0.000 0.720 201 K HN 0.157 nan 8.250 nan 0.000 0.449 202 L N 0.269 121.495 121.223 0.006 0.000 2.027 202 L HA -0.094 4.245 4.340 -0.002 0.000 0.206 202 L C 2.033 178.987 176.870 0.139 0.000 1.074 202 L CA 1.389 56.289 54.840 0.100 0.000 0.745 202 L CB -0.766 41.336 42.059 0.072 0.000 0.898 202 L HN 0.296 nan 8.230 nan 0.000 0.433 203 L N -0.300 120.955 121.223 0.053 0.000 1.997 203 L HA -0.287 4.052 4.340 -0.002 0.000 0.216 203 L C 2.155 179.046 176.870 0.035 0.000 1.074 203 L CA 2.178 57.036 54.840 0.030 0.000 0.763 203 L CB -1.261 40.789 42.059 -0.014 0.000 0.890 203 L HN 0.349 nan 8.230 nan 0.000 0.434 204 D N -0.998 119.424 120.400 0.036 0.000 2.116 204 D HA -0.263 4.376 4.640 -0.002 0.000 0.193 204 D C 2.052 178.388 176.300 0.059 0.000 0.998 204 D CA 1.764 55.783 54.000 0.032 0.000 0.836 204 D CB -0.383 40.435 40.800 0.031 0.000 0.951 204 D HN 0.435 nan 8.370 nan 0.000 0.449 205 F N 1.646 121.592 119.950 -0.006 0.000 2.043 205 F HA -0.296 4.228 4.527 -0.004 0.000 0.297 205 F C 2.463 178.279 175.800 0.026 0.000 1.121 205 F CA 1.297 59.312 58.000 0.025 0.000 1.199 205 F CB -0.708 38.336 39.000 0.074 0.000 0.968 205 F HN 0.028 nan 8.300 nan 0.000 0.478 206 C N 1.182 120.442 119.300 -0.066 0.000 2.393 206 C HA -0.231 4.227 4.460 -0.002 0.000 0.276 206 C C 2.734 177.614 174.990 -0.183 0.000 1.215 206 C CA 1.541 60.465 59.018 -0.156 0.000 1.743 206 C CB -1.294 26.451 27.740 0.007 0.000 2.044 206 C HN 0.481 nan 8.230 nan 0.000 0.464 207 K N 1.409 121.747 120.400 -0.104 0.000 2.044 207 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 207 K C 2.138 178.664 176.600 -0.124 0.000 1.049 207 K CA 2.068 58.301 56.287 -0.090 0.000 0.927 207 K CB -0.439 32.028 32.500 -0.055 0.000 0.713 207 K HN 0.689 nan 8.250 nan 0.000 0.443 208 S N 0.583 116.186 115.700 -0.161 0.000 2.500 208 S HA -0.048 4.420 4.470 -0.002 0.000 0.239 208 S C 1.269 175.739 174.600 -0.218 0.000 0.989 208 S CA 0.918 59.019 58.200 -0.165 0.000 0.951 208 S CB 0.078 63.191 63.200 -0.144 0.000 0.759 208 S HN 0.115 nan 8.310 nan 0.000 0.523 209 K N 0.608 120.832 120.400 -0.293 0.000 2.413 209 K HA 0.200 4.519 4.320 -0.002 0.000 0.204 209 K C -0.115 176.390 176.600 -0.159 0.000 1.041 209 K CA 0.418 56.550 56.287 -0.258 0.000 1.082 209 K CB 0.013 32.269 32.500 -0.406 0.000 0.871 209 K HN 0.292 nan 8.250 nan 0.000 0.535 210 D N 1.148 121.469 120.400 -0.131 0.000 2.800 210 D HA -0.179 4.460 4.640 -0.002 0.000 0.232 210 D C -0.923 175.334 176.300 -0.071 0.000 1.137 210 D CA 0.446 54.395 54.000 -0.084 0.000 0.718 210 D CB -1.409 39.353 40.800 -0.064 0.000 1.084 210 D HN 0.291 nan 8.370 nan 0.000 0.432 211 I N 0.325 120.844 120.570 -0.085 0.000 2.339 211 I HA 0.257 4.426 4.170 -0.002 0.000 0.290 211 I C 0.769 176.869 176.117 -0.028 0.000 0.994 211 I CA -1.124 60.145 61.300 -0.051 0.000 1.191 211 I CB 1.717 39.678 38.000 -0.065 0.000 1.343 211 I HN -0.223 nan 8.210 nan 0.000 0.458 212 V N 7.279 127.190 119.914 -0.006 0.000 2.614 212 V HA 0.114 4.233 4.120 -0.002 0.000 0.291 212 V C 0.132 176.243 176.094 0.027 0.000 1.049 212 V CA -0.261 62.042 62.300 0.005 0.000 1.038 212 V CB 1.595 33.424 31.823 0.011 0.000 0.980 212 V HN 0.480 nan 8.190 nan 0.000 0.481 213 L N 6.473 127.712 121.223 0.027 0.000 2.257 213 L HA 0.504 4.843 4.340 -0.002 0.000 0.290 213 L C -0.546 176.357 176.870 0.056 0.000 1.044 213 L CA -0.293 54.574 54.840 0.046 0.000 0.810 213 L CB 1.291 43.370 42.059 0.033 0.000 1.193 213 L HN 0.433 nan 8.230 nan 0.000 0.425 214 V N 5.667 125.634 119.914 0.089 0.000 2.348 214 V HA 0.460 4.578 4.120 -0.002 0.000 0.270 214 V C 0.670 176.837 176.094 0.122 0.000 1.037 214 V CA -0.453 61.914 62.300 0.111 0.000 0.872 214 V CB 1.056 32.972 31.823 0.154 0.000 1.002 214 V HN 0.878 nan 8.190 nan 0.000 0.464 215 A N 6.202 129.076 122.820 0.089 0.000 2.363 215 A HA 0.717 5.036 4.320 -0.002 0.000 0.270 215 A C -0.587 177.095 177.584 0.163 0.000 1.121 215 A CA -0.287 51.792 52.037 0.069 0.000 0.800 215 A CB 0.217 19.247 19.000 0.049 0.000 1.052 215 A HN 1.009 nan 8.150 nan 0.000 0.493 216 Y N -0.704 119.668 120.300 0.121 0.000 2.570 216 Y HA 0.589 5.138 4.550 -0.003 0.000 0.345 216 Y C 0.550 176.548 175.900 0.163 0.000 1.014 216 Y CA -0.530 57.643 58.100 0.121 0.000 1.063 216 Y CB 1.384 39.923 38.460 0.132 0.000 1.272 216 Y HN 0.772 nan 8.280 nan 0.000 0.477 217 S N -0.177 115.797 115.700 0.457 0.000 3.561 217 S HA -0.292 4.177 4.470 -0.002 0.000 0.318 217 S C 1.067 175.845 174.600 0.296 0.000 1.181 217 S CA 0.714 59.124 58.200 0.350 0.000 0.916 217 S CB -1.596 61.882 63.200 0.464 0.000 0.966 217 S HN 1.202 nan 8.310 nan 0.000 0.550 218 A N -0.188 122.770 122.820 0.230 0.000 2.178 218 A HA 0.159 4.478 4.320 -0.002 0.000 0.218 218 A C 1.416 179.096 177.584 0.160 0.000 1.157 218 A CA 1.277 53.443 52.037 0.214 0.000 0.689 218 A CB -0.209 18.883 19.000 0.153 0.000 0.787 218 A HN 0.650 nan 8.150 nan 0.000 0.465 219 L N -1.857 119.415 121.223 0.082 0.000 2.910 219 L HA 0.343 4.682 4.340 -0.002 0.000 0.252 219 L C 1.366 178.172 176.870 -0.107 0.000 1.195 219 L CA 0.413 55.252 54.840 -0.002 0.000 1.003 219 L CB 0.249 42.305 42.059 -0.004 0.000 1.328 219 L HN 0.496 nan 8.230 nan 0.000 0.540 220 G N 0.137 108.848 108.800 -0.149 0.000 2.176 220 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.232 220 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.232 220 G C 0.249 174.742 174.900 -0.678 0.000 0.986 220 G CA 0.488 45.307 45.100 -0.467 0.000 0.643 220 G HN 0.767 nan 8.290 nan 0.000 0.522 221 S N -1.548 113.991 115.700 -0.268 0.000 3.914 221 S HA -0.162 4.307 4.470 -0.002 0.000 0.674 221 S C 0.956 175.429 174.600 -0.211 0.000 1.528 221 S CA 1.228 59.314 58.200 -0.191 0.000 1.636 221 S CB -1.414 61.608 63.200 -0.297 0.000 0.356 221 S HN 2.111 nan 8.310 nan 0.000 1.280 222 H N 1.903 120.917 119.070 -0.092 0.000 2.524 222 H HA 0.127 4.682 4.556 -0.002 0.000 0.282 222 H C 1.243 176.528 175.328 -0.073 0.000 1.016 222 H CA 1.021 57.019 56.048 -0.083 0.000 1.270 222 H CB -0.561 29.181 29.762 -0.034 0.000 1.394 222 H HN 0.883 nan 8.280 nan 0.000 0.568 223 R N 0.903 121.113 120.500 -0.484 0.000 3.525 223 R HA -0.171 4.168 4.340 -0.002 0.000 0.276 223 R C -0.525 175.729 176.300 -0.077 0.000 1.116 223 R CA 0.777 56.706 56.100 -0.285 0.000 0.745 223 R CB -2.329 27.845 30.300 -0.211 0.000 1.185 223 R HN 0.565 nan 8.270 nan 0.000 0.454 224 E N 1.262 121.501 120.200 0.066 0.000 2.366 224 E HA -0.065 4.283 4.350 -0.002 0.000 0.266 224 E C 1.190 177.900 176.600 0.183 0.000 1.015 224 E CA -0.109 56.466 56.400 0.292 0.000 0.906 224 E CB 0.770 30.855 29.700 0.642 0.000 0.979 224 E HN 0.168 nan 8.360 nan 0.000 0.443 225 E N 5.728 125.983 120.200 0.091 0.000 2.132 225 E HA -0.241 4.108 4.350 -0.002 0.000 0.218 225 E C -0.871 175.693 176.600 -0.060 0.000 1.058 225 E CA 2.680 59.087 56.400 0.012 0.000 0.882 225 E CB -0.713 28.983 29.700 -0.006 0.000 0.774 225 E HN 0.566 nan 8.360 nan 0.000 0.467 226 P HA -0.137 nan 4.420 nan 0.000 0.216 226 P C 1.159 178.169 177.300 -0.483 0.000 1.153 226 P CA 1.730 64.571 63.100 -0.431 0.000 0.848 226 P CB -0.488 30.791 31.700 -0.702 0.000 0.787 227 W N 0.229 121.561 121.300 0.053 0.000 2.436 227 W HA 0.076 4.735 4.660 -0.003 0.000 0.284 227 W C 0.710 177.259 176.519 0.050 0.000 1.225 227 W CA 0.132 57.518 57.345 0.068 0.000 1.271 227 W CB -0.719 28.812 29.460 0.118 0.000 1.114 227 W HN -0.327 nan 8.180 nan 0.000 0.559 228 V N 1.280 121.297 119.914 0.171 0.000 2.540 228 V HA 0.094 4.212 4.120 -0.002 0.000 0.302 228 V C -0.641 175.491 176.094 0.062 0.000 1.035 228 V CA -1.103 61.258 62.300 0.102 0.000 0.873 228 V CB 1.514 33.334 31.823 -0.005 0.000 0.992 228 V HN -0.238 nan 8.190 nan 0.000 0.428 229 D N 6.339 126.789 120.400 0.083 0.000 2.389 229 D HA 0.145 4.783 4.640 -0.002 0.000 0.263 229 D C -1.500 174.833 176.300 0.054 0.000 1.255 229 D CA -1.346 52.689 54.000 0.058 0.000 0.914 229 D CB 1.645 42.485 40.800 0.065 0.000 1.116 229 D HN 0.229 nan 8.370 nan 0.000 0.502 230 P HA -0.123 nan 4.420 nan 0.000 0.218 230 P C 0.637 177.955 177.300 0.030 0.000 1.146 230 P CA 0.763 63.873 63.100 0.017 0.000 0.813 230 P CB 0.200 31.903 31.700 0.004 0.000 0.778 231 N N -0.809 117.913 118.700 0.037 0.000 2.512 231 N HA -0.036 4.702 4.740 -0.002 0.000 0.183 231 N C 0.478 176.028 175.510 0.065 0.000 1.073 231 N CA 0.495 53.570 53.050 0.041 0.000 0.911 231 N CB -0.503 38.002 38.487 0.031 0.000 0.964 231 N HN 0.246 nan 8.380 nan 0.000 0.447 232 S N 2.002 117.762 115.700 0.099 0.000 2.568 232 S HA 0.195 4.664 4.470 -0.002 0.000 0.282 232 S C -2.314 172.396 174.600 0.184 0.000 1.338 232 S CA -1.151 57.145 58.200 0.161 0.000 1.045 232 S CB 0.683 64.056 63.200 0.289 0.000 0.873 232 S HN 0.064 nan 8.310 nan 0.000 0.516 233 P HA 0.124 nan 4.420 nan 0.000 0.268 233 P C -0.634 176.801 177.300 0.225 0.000 1.205 233 P CA -0.446 62.788 63.100 0.224 0.000 0.771 233 P CB 0.443 32.321 31.700 0.297 0.000 0.858 234 V N 5.270 125.247 119.914 0.106 0.000 2.397 234 V HA -0.071 4.048 4.120 -0.002 0.000 0.262 234 V C 2.053 178.119 176.094 -0.046 0.000 1.047 234 V CA 0.048 62.348 62.300 -0.000 0.000 1.003 234 V CB 0.019 31.828 31.823 -0.024 0.000 1.037 234 V HN 0.556 nan 8.190 nan 0.000 0.480 235 L N 5.967 127.100 121.223 -0.150 0.000 1.990 235 L HA -0.176 4.163 4.340 -0.002 0.000 0.213 235 L C 1.921 178.626 176.870 -0.275 0.000 1.072 235 L CA 2.105 56.715 54.840 -0.383 0.000 0.755 235 L CB -0.277 41.542 42.059 -0.400 0.000 0.889 235 L HN 0.591 nan 8.230 nan 0.000 0.432 236 L N -0.676 120.443 121.223 -0.173 0.000 2.642 236 L HA -0.139 4.200 4.340 -0.002 0.000 0.236 236 L C 1.870 178.700 176.870 -0.067 0.000 1.169 236 L CA 0.765 55.540 54.840 -0.107 0.000 0.851 236 L CB -0.604 41.408 42.059 -0.080 0.000 0.968 236 L HN 0.481 nan 8.230 nan 0.000 0.453 237 E N -0.618 119.547 120.200 -0.057 0.000 2.472 237 E HA -0.040 4.308 4.350 -0.002 0.000 0.196 237 E C 0.323 176.931 176.600 0.012 0.000 1.033 237 E CA -0.321 56.071 56.400 -0.015 0.000 0.886 237 E CB 0.298 29.998 29.700 0.000 0.000 0.944 237 E HN 0.326 nan 8.360 nan 0.000 0.492 238 D N 1.246 121.649 120.400 0.005 0.000 2.571 238 D HA -0.079 4.560 4.640 -0.002 0.000 0.231 238 D C -1.648 174.686 176.300 0.057 0.000 1.133 238 D CA -0.869 53.179 54.000 0.081 0.000 0.862 238 D CB 1.039 41.877 40.800 0.064 0.000 1.179 238 D HN -0.182 nan 8.370 nan 0.000 0.474 239 P HA -0.171 nan 4.420 nan 0.000 0.213 239 P C 1.407 178.731 177.300 0.041 0.000 1.170 239 P CA 1.453 64.582 63.100 0.047 0.000 0.898 239 P CB -0.074 31.654 31.700 0.047 0.000 0.787 240 V N -2.879 117.065 119.914 0.051 0.000 2.759 240 V HA -0.136 3.983 4.120 -0.002 0.000 0.256 240 V C 1.929 178.044 176.094 0.036 0.000 1.080 240 V CA 1.580 63.905 62.300 0.042 0.000 1.101 240 V CB -1.527 30.322 31.823 0.043 0.000 0.698 240 V HN 0.031 nan 8.190 nan 0.000 0.477 241 L N -0.776 120.464 121.223 0.028 0.000 2.179 241 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 241 L C 2.739 179.620 176.870 0.018 0.000 1.096 241 L CA 1.550 56.397 54.840 0.013 0.000 0.779 241 L CB -0.457 41.589 42.059 -0.021 0.000 0.922 241 L HN 0.546 nan 8.230 nan 0.000 0.443 242 C N -0.271 119.038 119.300 0.015 0.000 2.467 242 C HA 0.046 4.505 4.460 -0.002 0.000 0.279 242 C C 3.007 178.006 174.990 0.016 0.000 1.347 242 C CA 0.590 59.615 59.018 0.011 0.000 1.748 242 C CB -0.475 27.269 27.740 0.008 0.000 1.977 242 C HN 0.544 nan 8.230 nan 0.000 0.501 243 A N 0.638 123.471 122.820 0.022 0.000 1.845 243 A HA -0.062 4.257 4.320 -0.002 0.000 0.215 243 A C 2.130 179.734 177.584 0.033 0.000 1.195 243 A CA 1.712 53.762 52.037 0.022 0.000 0.616 243 A CB -0.861 18.153 19.000 0.024 0.000 0.832 243 A HN 0.602 nan 8.150 nan 0.000 0.443 244 L N -0.616 120.642 121.223 0.059 0.000 2.127 244 L HA -0.240 4.098 4.340 -0.002 0.000 0.211 244 L C 3.069 180.013 176.870 0.123 0.000 1.089 244 L CA 0.940 55.851 54.840 0.118 0.000 0.757 244 L CB -0.565 41.580 42.059 0.144 0.000 0.899 244 L HN 0.482 nan 8.230 nan 0.000 0.434 245 A N -0.185 122.669 122.820 0.057 0.000 1.883 245 A HA -0.204 4.114 4.320 -0.002 0.000 0.217 245 A C 2.371 179.953 177.584 -0.004 0.000 1.186 245 A CA 1.542 53.586 52.037 0.012 0.000 0.624 245 A CB -0.294 18.705 19.000 -0.002 0.000 0.822 245 A HN 0.185 nan 8.150 nan 0.000 0.444 246 K N -0.159 120.240 120.400 -0.001 0.000 2.002 246 K HA -0.142 4.176 4.320 -0.002 0.000 0.209 246 K C 2.049 178.630 176.600 -0.033 0.000 1.048 246 K CA 1.742 58.018 56.287 -0.017 0.000 0.930 246 K CB -0.557 31.935 32.500 -0.013 0.000 0.714 246 K HN 0.587 nan 8.250 nan 0.000 0.438 247 K N 0.308 120.685 120.400 -0.038 0.000 2.127 247 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 247 K C 1.777 178.264 176.600 -0.189 0.000 1.047 247 K CA 1.482 57.702 56.287 -0.112 0.000 0.927 247 K CB -0.048 32.369 32.500 -0.138 0.000 0.716 247 K HN 0.278 nan 8.250 nan 0.000 0.450 248 H N 0.079 119.099 119.070 -0.084 0.000 2.548 248 H HA 0.086 4.641 4.556 -0.002 0.000 0.265 248 H C -0.022 175.182 175.328 -0.207 0.000 0.969 248 H CA 0.487 56.444 56.048 -0.152 0.000 1.155 248 H CB 0.629 30.242 29.762 -0.247 0.000 1.394 248 H HN 0.069 nan 8.280 nan 0.000 0.570 249 K N 0.946 121.308 120.400 -0.064 0.000 3.150 249 K HA -0.181 4.138 4.320 -0.002 0.000 0.267 249 K C 0.136 176.654 176.600 -0.137 0.000 1.028 249 K CA 0.381 56.620 56.287 -0.079 0.000 0.753 249 K CB -0.782 31.683 32.500 -0.058 0.000 1.288 249 K HN 0.335 nan 8.250 nan 0.000 0.473 250 R N -0.904 119.488 120.500 -0.179 0.000 3.405 250 R HA 0.527 4.865 4.340 -0.002 0.000 0.194 250 R C 0.068 176.298 176.300 -0.116 0.000 1.259 250 R CA 0.308 56.265 56.100 -0.238 0.000 0.805 250 R CB 0.091 30.035 30.300 -0.595 0.000 1.390 250 R HN 0.327 nan 8.270 nan 0.000 0.447 251 T N -2.067 112.435 114.554 -0.085 0.000 2.896 251 T HA 0.431 4.779 4.350 -0.002 0.000 0.297 251 T C -2.238 172.462 174.700 0.001 0.000 1.108 251 T CA -1.758 60.326 62.100 -0.025 0.000 1.004 251 T CB 2.267 71.134 68.868 -0.003 0.000 1.159 251 T HN 0.277 nan 8.240 nan 0.000 0.499 252 P HA -0.105 nan 4.420 nan 0.000 0.216 252 P C 1.595 178.906 177.300 0.020 0.000 1.150 252 P CA 1.604 64.709 63.100 0.008 0.000 0.837 252 P CB -0.332 31.362 31.700 -0.010 0.000 0.786 253 A N 0.355 123.188 122.820 0.021 0.000 1.902 253 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 253 A C 2.462 180.089 177.584 0.072 0.000 1.181 253 A CA 1.380 53.437 52.037 0.034 0.000 0.623 253 A CB -1.651 17.368 19.000 0.032 0.000 0.818 253 A HN 0.137 nan 8.150 nan 0.000 0.443 254 L N -0.568 120.713 121.223 0.096 0.000 2.191 254 L HA -0.125 4.213 4.340 -0.002 0.000 0.212 254 L C 2.260 179.282 176.870 0.253 0.000 1.103 254 L CA 0.831 55.778 54.840 0.179 0.000 0.769 254 L CB -0.314 41.881 42.059 0.227 0.000 0.908 254 L HN 0.415 nan 8.230 nan 0.000 0.438 255 I N -0.816 119.870 120.570 0.192 0.000 2.584 255 I HA -0.149 4.020 4.170 -0.002 0.000 0.255 255 I C 2.670 178.875 176.117 0.147 0.000 1.145 255 I CA 0.736 62.152 61.300 0.195 0.000 1.462 255 I CB -0.291 37.788 38.000 0.132 0.000 1.102 255 I HN 0.158 nan 8.210 nan 0.000 0.433 256 A N 0.832 123.716 122.820 0.107 0.000 1.930 256 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 256 A C 2.145 179.825 177.584 0.160 0.000 1.175 256 A CA 1.335 53.443 52.037 0.118 0.000 0.627 256 A CB -0.487 18.554 19.000 0.067 0.000 0.815 256 A HN 0.261 nan 8.150 nan 0.000 0.443 257 L N -0.731 120.552 121.223 0.101 0.000 2.023 257 L HA -0.029 4.310 4.340 -0.002 0.000 0.205 257 L C 2.528 179.391 176.870 -0.011 0.000 1.073 257 L CA 2.067 56.935 54.840 0.047 0.000 0.745 257 L CB -0.695 41.375 42.059 0.017 0.000 0.900 257 L HN 0.398 nan 8.230 nan 0.000 0.435 258 R N -1.466 119.006 120.500 -0.047 0.000 2.120 258 R HA -0.255 4.083 4.340 -0.002 0.000 0.234 258 R C 2.287 178.553 176.300 -0.056 0.000 1.123 258 R CA 1.419 57.414 56.100 -0.175 0.000 0.975 258 R CB -0.842 29.242 30.300 -0.359 0.000 0.866 258 R HN 0.424 nan 8.270 nan 0.000 0.446 259 Y N 0.686 120.951 120.300 -0.058 0.000 2.097 259 Y HA -0.274 4.275 4.550 -0.002 0.000 0.282 259 Y C 2.145 178.030 175.900 -0.025 0.000 1.152 259 Y CA 2.295 60.381 58.100 -0.023 0.000 1.136 259 Y CB -0.681 37.789 38.460 0.017 0.000 0.975 259 Y HN 0.148 nan 8.280 nan 0.000 0.498 260 Q N 0.089 119.831 119.800 -0.098 0.000 2.045 260 Q HA -0.185 4.154 4.340 -0.002 0.000 0.206 260 Q C 2.181 178.071 176.000 -0.182 0.000 0.991 260 Q CA 2.001 57.693 55.803 -0.185 0.000 0.851 260 Q CB -0.843 27.892 28.738 -0.006 0.000 0.911 260 Q HN 0.529 nan 8.270 nan 0.000 0.418 261 L N 0.560 121.705 121.223 -0.129 0.000 1.990 261 L HA -0.259 4.080 4.340 -0.002 0.000 0.213 261 L C 2.136 178.936 176.870 -0.117 0.000 1.072 261 L CA 2.002 56.775 54.840 -0.112 0.000 0.755 261 L CB -0.823 41.148 42.059 -0.146 0.000 0.889 261 L HN 0.368 nan 8.230 nan 0.000 0.432 262 Q N -1.433 118.280 119.800 -0.146 0.000 2.364 262 Q HA -0.182 4.157 4.340 -0.002 0.000 0.209 262 Q C 2.143 178.055 176.000 -0.147 0.000 0.977 262 Q CA 0.844 56.573 55.803 -0.123 0.000 0.885 262 Q CB -0.108 28.567 28.738 -0.105 0.000 0.941 262 Q HN 0.413 nan 8.270 nan 0.000 0.464 263 R N -0.668 119.693 120.500 -0.232 0.000 2.307 263 R HA -0.027 4.312 4.340 -0.002 0.000 0.199 263 R C 0.965 177.183 176.300 -0.137 0.000 1.000 263 R CA 0.690 56.648 56.100 -0.238 0.000 1.023 263 R CB 0.201 30.269 30.300 -0.387 0.000 0.908 263 R HN 0.389 nan 8.270 nan 0.000 0.473 264 G N -0.283 108.455 108.800 -0.102 0.000 2.141 264 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.231 264 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.231 264 G C -0.035 174.837 174.900 -0.046 0.000 0.984 264 G CA -0.073 44.992 45.100 -0.058 0.000 0.660 264 G HN 0.128 nan 8.290 nan 0.000 0.525 265 V N 0.090 119.967 119.914 -0.062 0.000 2.837 265 V HA 0.685 4.803 4.120 -0.002 0.000 0.310 265 V C 0.697 176.788 176.094 -0.004 0.000 1.059 265 V CA -0.784 61.496 62.300 -0.034 0.000 1.004 265 V CB 2.023 33.814 31.823 -0.054 0.000 1.045 265 V HN 0.178 nan 8.190 nan 0.000 0.465 266 V N 3.821 123.751 119.914 0.025 0.000 2.370 266 V HA 0.419 4.537 4.120 -0.002 0.000 0.283 266 V C -0.249 175.874 176.094 0.047 0.000 1.023 266 V CA -0.362 61.970 62.300 0.052 0.000 0.857 266 V CB 1.786 33.657 31.823 0.081 0.000 0.985 266 V HN 0.679 nan 8.190 nan 0.000 0.443 267 V N 4.852 124.789 119.914 0.039 0.000 2.630 267 V HA 0.644 4.763 4.120 -0.002 0.000 0.305 267 V C -0.371 175.739 176.094 0.027 0.000 1.046 267 V CA -0.891 61.434 62.300 0.042 0.000 0.934 267 V CB 1.670 33.517 31.823 0.041 0.000 1.003 267 V HN 0.604 nan 8.190 nan 0.000 0.451 268 L N 3.176 124.419 121.223 0.034 0.000 2.322 268 L HA 0.885 5.223 4.340 -0.002 0.000 0.281 268 L C 0.055 176.929 176.870 0.006 0.000 1.014 268 L CA -0.689 54.142 54.840 -0.014 0.000 0.815 268 L CB 1.854 43.910 42.059 -0.005 0.000 1.247 268 L HN 0.886 nan 8.230 nan 0.000 0.421 269 A N 3.583 126.376 122.820 -0.044 0.000 2.375 269 A HA 0.517 4.835 4.320 -0.002 0.000 0.291 269 A C -0.876 176.546 177.584 -0.270 0.000 1.160 269 A CA -0.634 51.377 52.037 -0.043 0.000 0.747 269 A CB 1.321 20.389 19.000 0.114 0.000 1.170 269 A HN 0.536 nan 8.150 nan 0.000 0.458 270 K N 1.647 121.872 120.400 -0.291 0.000 2.183 270 K HA 0.657 4.975 4.320 -0.002 0.000 0.274 270 K C -1.003 175.445 176.600 -0.253 0.000 1.009 270 K CA 0.062 56.054 56.287 -0.492 0.000 0.888 270 K CB 1.298 33.574 32.500 -0.374 0.000 1.078 270 K HN 0.712 nan 8.250 nan 0.000 0.459 271 S N 3.969 119.567 115.700 -0.171 0.000 2.563 271 S HA 0.372 4.840 4.470 -0.002 0.000 0.279 271 S C -0.886 173.969 174.600 0.425 0.000 1.155 271 S CA -0.556 57.712 58.200 0.114 0.000 0.928 271 S CB 0.445 63.735 63.200 0.150 0.000 1.107 271 S HN 0.513 nan 8.310 nan 0.000 0.462 272 Y N 2.702 123.028 120.300 0.043 0.000 2.481 272 Y HA 0.355 4.904 4.550 -0.002 0.000 0.258 272 Y C 1.118 177.056 175.900 0.063 0.000 1.103 272 Y CA -0.427 57.715 58.100 0.071 0.000 1.287 272 Y CB -0.226 38.239 38.460 0.008 0.000 1.108 272 Y HN 0.721 nan 8.280 nan 0.000 0.529 273 N N 1.646 120.472 118.700 0.210 0.000 2.452 273 N HA -0.040 4.699 4.740 -0.002 0.000 0.266 273 N C 1.251 176.835 175.510 0.125 0.000 1.175 273 N CA 0.178 53.305 53.050 0.129 0.000 0.945 273 N CB 0.597 39.139 38.487 0.092 0.000 1.063 273 N HN 0.264 nan 8.380 nan 0.000 0.472 274 E N 2.611 122.865 120.200 0.090 0.000 2.033 274 E HA -0.387 3.962 4.350 -0.002 0.000 0.199 274 E C 1.364 178.015 176.600 0.086 0.000 1.011 274 E CA 1.332 57.779 56.400 0.078 0.000 0.815 274 E CB -0.055 29.672 29.700 0.045 0.000 0.755 274 E HN 0.822 nan 8.360 nan 0.000 0.451 275 Q N 0.451 120.292 119.800 0.068 0.000 2.118 275 Q HA -0.287 4.052 4.340 -0.002 0.000 0.211 275 Q C 2.278 178.326 176.000 0.081 0.000 0.998 275 Q CA 2.022 57.862 55.803 0.062 0.000 0.872 275 Q CB -0.129 28.638 28.738 0.048 0.000 0.925 275 Q HN 0.218 nan 8.270 nan 0.000 0.414 276 R N -0.299 120.258 120.500 0.095 0.000 2.073 276 R HA -0.018 4.320 4.340 -0.002 0.000 0.229 276 R C 2.482 178.884 176.300 0.170 0.000 1.120 276 R CA 1.234 57.401 56.100 0.112 0.000 0.967 276 R CB -0.168 30.192 30.300 0.100 0.000 0.862 276 R HN 0.347 nan 8.270 nan 0.000 0.436 277 I N 0.046 120.744 120.570 0.214 0.000 2.118 277 I HA -0.350 3.818 4.170 -0.002 0.000 0.241 277 I C 2.593 178.887 176.117 0.294 0.000 1.070 277 I CA 1.455 62.960 61.300 0.341 0.000 1.327 277 I CB -0.242 37.948 38.000 0.317 0.000 1.034 277 I HN 0.146 nan 8.210 nan 0.000 0.405 278 R N 0.432 121.034 120.500 0.169 0.000 2.120 278 R HA -0.225 4.113 4.340 -0.002 0.000 0.234 278 R C 2.363 178.712 176.300 0.083 0.000 1.123 278 R CA 1.451 57.611 56.100 0.100 0.000 0.975 278 R CB -0.167 30.174 30.300 0.068 0.000 0.866 278 R HN 0.431 nan 8.270 nan 0.000 0.446 279 Q N 0.119 119.978 119.800 0.099 0.000 2.119 279 Q HA -0.163 4.176 4.340 -0.002 0.000 0.201 279 Q C 1.209 177.263 176.000 0.091 0.000 0.972 279 Q CA 1.551 57.404 55.803 0.085 0.000 0.847 279 Q CB 0.030 28.815 28.738 0.078 0.000 0.903 279 Q HN 0.316 nan 8.270 nan 0.000 0.433 280 N N 0.187 118.963 118.700 0.127 0.000 2.272 280 N HA -0.120 4.619 4.740 -0.002 0.000 0.185 280 N C 1.545 177.056 175.510 0.002 0.000 1.014 280 N CA 1.214 54.339 53.050 0.124 0.000 0.870 280 N CB -0.175 38.486 38.487 0.290 0.000 0.975 280 N HN 0.136 nan 8.380 nan 0.000 0.433 281 V N 1.066 120.935 119.914 -0.074 0.000 3.383 281 V HA -0.121 3.997 4.120 -0.002 0.000 0.272 281 V C 1.777 177.904 176.094 0.055 0.000 1.181 281 V CA 0.997 63.228 62.300 -0.113 0.000 1.171 281 V CB -0.756 30.980 31.823 -0.146 0.000 0.800 281 V HN 0.304 nan 8.190 nan 0.000 0.515 282 Q N -0.207 119.623 119.800 0.050 0.000 2.451 282 Q HA -0.036 4.302 4.340 -0.002 0.000 0.206 282 Q C 2.188 178.246 176.000 0.096 0.000 0.947 282 Q CA 0.734 56.612 55.803 0.126 0.000 0.937 282 Q CB 0.183 29.017 28.738 0.160 0.000 1.025 282 Q HN 0.763 nan 8.270 nan 0.000 0.511 283 V N -1.925 117.895 119.914 -0.156 0.000 2.546 283 V HA -0.252 3.866 4.120 -0.002 0.000 0.254 283 V C 1.486 177.246 176.094 -0.556 0.000 1.076 283 V CA 1.565 63.603 62.300 -0.436 0.000 1.087 283 V CB -0.913 30.526 31.823 -0.641 0.000 0.674 283 V HN 0.217 nan 8.190 nan 0.000 0.470 284 F N 0.480 120.379 119.950 -0.086 0.000 2.748 284 F HA 0.189 4.714 4.527 -0.002 0.000 0.299 284 F C 2.273 178.056 175.800 -0.027 0.000 1.154 284 F CA 0.499 58.456 58.000 -0.071 0.000 1.446 284 F CB -0.442 38.545 39.000 -0.022 0.000 1.112 284 F HN 0.155 nan 8.300 nan 0.000 0.584 285 E N 0.187 120.494 120.200 0.179 0.000 2.371 285 E HA 0.022 4.370 4.350 -0.002 0.000 0.194 285 E C 0.224 177.002 176.600 0.297 0.000 1.012 285 E CA 0.434 56.979 56.400 0.241 0.000 0.860 285 E CB -0.194 29.671 29.700 0.274 0.000 0.811 285 E HN 0.444 nan 8.360 nan 0.000 0.502 286 F N -1.594 118.374 119.950 0.029 0.000 2.726 286 F HA 0.673 5.199 4.527 -0.002 0.000 0.324 286 F C -0.589 175.201 175.800 -0.016 0.000 1.140 286 F CA -1.291 56.719 58.000 0.017 0.000 0.964 286 F CB 1.179 40.181 39.000 0.003 0.000 1.399 286 F HN -0.402 nan 8.300 nan 0.000 0.491 287 Q N 0.756 120.585 119.800 0.048 0.000 2.495 287 Q HA 0.685 5.024 4.340 -0.002 0.000 0.287 287 Q C -1.762 174.256 176.000 0.031 0.000 1.078 287 Q CA -1.016 54.746 55.803 -0.068 0.000 0.793 287 Q CB 3.413 32.157 28.738 0.010 0.000 1.459 287 Q HN 0.667 nan 8.270 nan 0.000 0.422 288 L N 1.031 122.249 121.223 -0.007 0.000 2.334 288 L HA 0.584 4.923 4.340 -0.002 0.000 0.276 288 L C 0.068 177.004 176.870 0.110 0.000 1.014 288 L CA -0.824 54.060 54.840 0.073 0.000 0.815 288 L CB 1.825 43.915 42.059 0.052 0.000 1.268 288 L HN 0.716 nan 8.230 nan 0.000 0.428 289 T N -2.398 112.252 114.554 0.160 0.000 2.922 289 T HA 0.137 4.486 4.350 -0.002 0.000 0.285 289 T C 1.288 176.046 174.700 0.098 0.000 1.005 289 T CA -0.156 62.014 62.100 0.117 0.000 1.061 289 T CB 1.584 70.522 68.868 0.118 0.000 1.007 289 T HN 0.731 nan 8.240 nan 0.000 0.502 290 S N 1.366 117.109 115.700 0.073 0.000 2.409 290 S HA -0.306 4.162 4.470 -0.002 0.000 0.237 290 S C 1.534 176.176 174.600 0.070 0.000 1.060 290 S CA 1.837 60.075 58.200 0.063 0.000 1.052 290 S CB -0.880 62.349 63.200 0.047 0.000 0.871 290 S HN 0.825 nan 8.310 nan 0.000 0.465 291 E N 1.611 121.853 120.200 0.070 0.000 2.077 291 E HA -0.060 4.289 4.350 -0.002 0.000 0.193 291 E C 2.244 178.892 176.600 0.080 0.000 0.989 291 E CA 1.665 58.104 56.400 0.065 0.000 0.800 291 E CB -0.321 29.413 29.700 0.057 0.000 0.746 291 E HN 0.823 nan 8.360 nan 0.000 0.452 292 E N 0.024 120.288 120.200 0.105 0.000 2.072 292 E HA -0.096 4.252 4.350 -0.002 0.000 0.190 292 E C 2.078 178.756 176.600 0.130 0.000 0.982 292 E CA 0.652 57.126 56.400 0.124 0.000 0.803 292 E CB -0.173 29.634 29.700 0.179 0.000 0.755 292 E HN 0.187 nan 8.360 nan 0.000 0.453 293 M N 1.064 120.747 119.600 0.137 0.000 2.088 293 M HA -0.253 4.226 4.480 -0.002 0.000 0.256 293 M C 2.016 178.421 176.300 0.174 0.000 1.071 293 M CA 1.643 57.043 55.300 0.167 0.000 1.097 293 M CB 0.054 32.718 32.600 0.105 0.000 1.315 293 M HN -0.074 nan 8.290 nan 0.000 0.406 294 K N -0.420 120.048 120.400 0.113 0.000 2.103 294 K HA -0.037 4.282 4.320 -0.002 0.000 0.204 294 K C 1.981 178.623 176.600 0.071 0.000 1.052 294 K CA 1.280 57.620 56.287 0.090 0.000 0.945 294 K CB -0.432 32.105 32.500 0.062 0.000 0.722 294 K HN 0.410 nan 8.250 nan 0.000 0.443 295 A N 1.902 124.760 122.820 0.064 0.000 1.883 295 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 295 A C 2.177 179.766 177.584 0.008 0.000 1.186 295 A CA 1.458 53.519 52.037 0.040 0.000 0.624 295 A CB -0.644 18.385 19.000 0.049 0.000 0.822 295 A HN 0.216 nan 8.150 nan 0.000 0.444 296 I N -0.511 120.045 120.570 -0.023 0.000 2.546 296 I HA -0.160 4.009 4.170 -0.002 0.000 0.255 296 I C 1.572 177.570 176.117 -0.198 0.000 1.163 296 I CA 1.006 62.181 61.300 -0.208 0.000 1.457 296 I CB -0.477 37.221 38.000 -0.503 0.000 1.092 296 I HN 0.194 nan 8.210 nan 0.000 0.434 297 D N 1.370 121.781 120.400 0.018 0.000 2.178 297 D HA -0.122 4.517 4.640 -0.002 0.000 0.201 297 D C 2.239 178.559 176.300 0.033 0.000 0.980 297 D CA 1.471 55.531 54.000 0.098 0.000 0.842 297 D CB -0.307 40.572 40.800 0.132 0.000 0.948 297 D HN 0.389 nan 8.370 nan 0.000 0.472 298 G N 0.299 109.108 108.800 0.016 0.000 2.509 298 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.218 298 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.218 298 G C 1.572 176.471 174.900 -0.001 0.000 1.124 298 G CA -0.013 45.091 45.100 0.007 0.000 0.776 298 G HN 0.278 nan 8.290 nan 0.000 0.547 299 L N 0.193 121.420 121.223 0.007 0.000 2.622 299 L HA 0.065 4.404 4.340 -0.002 0.000 0.233 299 L C 1.260 178.147 176.870 0.028 0.000 1.156 299 L CA -0.352 54.514 54.840 0.044 0.000 0.866 299 L CB -0.495 41.660 42.059 0.162 0.000 0.980 299 L HN 0.248 nan 8.230 nan 0.000 0.448 300 N N 1.249 119.960 118.700 0.019 0.000 2.356 300 N HA 0.016 4.754 4.740 -0.002 0.000 0.252 300 N C -0.195 175.291 175.510 -0.041 0.000 1.241 300 N CA 0.411 53.468 53.050 0.012 0.000 0.861 300 N CB 0.460 38.937 38.487 -0.017 0.000 1.075 300 N HN 0.251 nan 8.380 nan 0.000 0.461 301 R N 1.748 122.241 120.500 -0.011 0.000 2.870 301 R HA 0.169 4.507 4.340 -0.002 0.000 0.262 301 R C -0.881 175.475 176.300 0.092 0.000 1.112 301 R CA -0.836 55.244 56.100 -0.034 0.000 0.976 301 R CB 0.395 30.596 30.300 -0.165 0.000 1.261 301 R HN 0.437 nan 8.270 nan 0.000 0.453 302 N N 0.034 118.793 118.700 0.099 0.000 2.714 302 N HA 0.165 4.904 4.740 -0.002 0.000 0.298 302 N C -1.230 174.390 175.510 0.183 0.000 1.298 302 N CA -0.069 53.124 53.050 0.238 0.000 1.007 302 N CB 0.649 39.221 38.487 0.142 0.000 1.318 302 N HN 0.226 nan 8.380 nan 0.000 0.516 303 V N 1.580 121.583 119.914 0.150 0.000 2.267 303 V HA 0.209 4.327 4.120 -0.002 0.000 0.254 303 V C 0.583 176.398 176.094 -0.466 0.000 1.144 303 V CA -0.510 61.719 62.300 -0.119 0.000 0.992 303 V CB -0.257 31.506 31.823 -0.100 0.000 1.199 303 V HN 0.279 nan 8.190 nan 0.000 0.493 304 R N 2.989 123.111 120.500 -0.629 0.000 2.196 304 R HA 0.251 4.590 4.340 -0.002 0.000 0.340 304 R C 0.243 176.295 176.300 -0.413 0.000 1.043 304 R CA -0.355 55.219 56.100 -0.877 0.000 0.883 304 R CB 0.518 30.293 30.300 -0.876 0.000 1.078 304 R HN 0.557 nan 8.270 nan 0.000 0.462 305 Y N 3.571 123.794 120.300 -0.127 0.000 2.133 305 Y HA -0.078 4.470 4.550 -0.002 0.000 0.287 305 Y C 0.849 176.762 175.900 0.021 0.000 1.134 305 Y CA 0.970 59.051 58.100 -0.032 0.000 1.133 305 Y CB 0.128 38.581 38.460 -0.012 0.000 0.987 305 Y HN 0.415 nan 8.280 nan 0.000 0.502 306 L N 1.274 122.630 121.223 0.222 0.000 2.259 306 L HA 0.191 4.530 4.340 -0.002 0.000 0.288 306 L C 1.041 178.081 176.870 0.284 0.000 1.051 306 L CA -0.101 54.910 54.840 0.286 0.000 0.824 306 L CB 0.942 43.228 42.059 0.379 0.000 1.206 306 L HN 0.186 nan 8.230 nan 0.000 0.429 307 T N -0.300 114.474 114.554 0.367 0.000 3.044 307 T HA 0.149 4.498 4.350 -0.002 0.000 0.250 307 T C 1.002 176.182 174.700 0.801 0.000 1.081 307 T CA -0.276 62.157 62.100 0.553 0.000 1.040 307 T CB -0.086 69.022 68.868 0.399 0.000 0.962 307 T HN 0.433 nan 8.240 nan 0.000 0.506 308 L N 2.547 124.156 121.223 0.642 0.000 4.061 308 L HA -0.224 4.115 4.340 -0.002 0.000 0.466 308 L C 0.561 177.813 176.870 0.637 0.000 1.140 308 L CA 0.619 55.848 54.840 0.649 0.000 0.764 308 L CB -1.959 40.446 42.059 0.577 0.000 1.688 308 L HN 0.490 nan 8.230 nan 0.000 0.855 309 D N 0.193 120.830 120.400 0.396 0.000 2.371 309 D HA -0.129 4.509 4.640 -0.002 0.000 0.221 309 D C 1.736 178.038 176.300 0.004 0.000 0.986 309 D CA 1.013 55.093 54.000 0.133 0.000 0.899 309 D CB -0.173 40.665 40.800 0.063 0.000 0.902 309 D HN 0.804 nan 8.370 nan 0.000 0.530 310 I N -3.678 116.869 120.570 -0.039 0.000 3.083 310 I HA 0.011 4.180 4.170 -0.002 0.000 0.273 310 I C 0.562 176.555 176.117 -0.206 0.000 1.297 310 I CA 0.642 61.810 61.300 -0.220 0.000 1.452 310 I CB -0.597 37.154 38.000 -0.415 0.000 1.078 310 I HN -0.197 nan 8.210 nan 0.000 0.484 311 F N 0.869 121.000 119.950 0.302 0.000 2.668 311 F HA 0.530 5.055 4.527 -0.002 0.000 0.301 311 F C 2.306 178.140 175.800 0.057 0.000 1.106 311 F CA 0.054 58.323 58.000 0.448 0.000 1.289 311 F CB 0.236 39.609 39.000 0.623 0.000 1.006 311 F HN 0.009 nan 8.300 nan 0.000 0.535 312 A N 0.711 123.443 122.820 -0.146 0.000 2.024 312 A HA -0.081 4.238 4.320 -0.002 0.000 0.220 312 A C 2.462 179.826 177.584 -0.367 0.000 1.164 312 A CA 1.880 53.536 52.037 -0.635 0.000 0.643 312 A CB -1.229 17.473 19.000 -0.496 0.000 0.806 312 A HN 0.461 nan 8.150 nan 0.000 0.451 313 G N 0.430 109.057 108.800 -0.288 0.000 2.701 313 G HA2 -0.012 3.946 3.960 -0.002 0.000 0.215 313 G HA3 -0.012 3.946 3.960 -0.002 0.000 0.215 313 G C -0.970 173.745 174.900 -0.308 0.000 1.297 313 G CA 0.792 45.697 45.100 -0.325 0.000 0.807 313 G HN 0.496 nan 8.290 nan 0.000 0.608 314 P HA 0.024 nan 4.420 nan 0.000 0.271 314 P C -1.736 175.471 177.300 -0.155 0.000 1.197 314 P CA -0.208 62.713 63.100 -0.299 0.000 0.777 314 P CB 0.330 31.815 31.700 -0.358 0.000 0.827 315 P HA -0.068 nan 4.420 nan 0.000 0.237 315 P C 0.331 177.552 177.300 -0.131 0.000 1.178 315 P CA 1.050 64.089 63.100 -0.102 0.000 0.766 315 P CB 0.211 31.855 31.700 -0.095 0.000 0.876 316 N N -1.193 117.407 118.700 -0.166 0.000 2.236 316 N HA 0.002 4.741 4.740 -0.002 0.000 0.196 316 N C 0.078 175.406 175.510 -0.304 0.000 1.114 316 N CA -0.365 52.528 53.050 -0.263 0.000 0.859 316 N CB -0.688 37.613 38.487 -0.310 0.000 0.982 316 N HN 0.152 nan 8.380 nan 0.000 0.493 317 Y N 3.979 124.105 120.300 -0.290 0.000 2.729 317 Y HA 0.046 4.595 4.550 -0.002 0.000 0.331 317 Y C -1.141 174.547 175.900 -0.354 0.000 1.208 317 Y CA -1.656 56.269 58.100 -0.292 0.000 1.521 317 Y CB 0.787 39.171 38.460 -0.125 0.000 1.233 317 Y HN 0.120 nan 8.280 nan 0.000 0.539 318 P HA -0.155 nan 4.420 nan 0.000 0.217 318 P C 0.104 177.088 177.300 -0.526 0.000 1.151 318 P CA 1.237 63.839 63.100 -0.829 0.000 0.828 318 P CB 0.045 31.177 31.700 -0.945 0.000 0.788 319 F N 1.626 121.130 119.950 -0.744 0.000 2.833 319 F HA 0.232 4.758 4.527 -0.002 0.000 0.327 319 F C 0.784 176.565 175.800 -0.031 0.000 1.184 319 F CA -0.855 56.960 58.000 -0.310 0.000 1.328 319 F CB -1.285 37.612 39.000 -0.172 0.000 1.440 319 F HN 0.005 nan 8.300 nan 0.000 0.569 320 S N -2.810 112.977 115.700 0.145 0.000 2.949 320 S HA 0.332 4.801 4.470 -0.002 0.000 0.246 320 S C -0.145 174.513 174.600 0.097 0.000 0.899 320 S CA -0.567 57.738 58.200 0.176 0.000 1.091 320 S CB 0.149 63.487 63.200 0.230 0.000 1.199 320 S HN 0.167 nan 8.310 nan 0.000 0.507 321 D N 1.620 122.066 120.400 0.077 0.000 3.054 321 D HA 0.269 4.907 4.640 -0.002 0.000 0.209 321 D C 0.299 176.612 176.300 0.021 0.000 1.527 321 D CA 0.087 54.108 54.000 0.035 0.000 1.427 321 D CB -0.476 40.330 40.800 0.009 0.000 1.059 321 D HN 0.197 nan 8.370 nan 0.000 0.243 322 E N 0.000 120.208 120.200 0.014 0.000 2.725 322 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 322 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 322 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440