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 1kmk_1_A DATA FIRST_RESID 2 DATA SEQUENCE IFSVDKVRAD FPVLSREVNG LPLAYLDSAA SAQKPSQVID AEAEFYRHGY DATA SEQUENCE AAVHRGIHTL SAQATEKMEN VRKRASLFIN ARSAEELVFV RGTTEGINLV DATA SEQUENCE ANSWGNSNVR AGDNIIISQM EHHANIVPWQ MLCARVGAEL RVIPLNPDGT DATA SEQUENCE LQLETLPTLF DEKTRLLAIT HVSNVLGTEN PLAEMITLAH QHGAKVLVDG DATA SEQUENCE AQAVMHHPVD VQALDCDFYV FSGHKLYGPT GIGILYVKEA LLQEMPPWEG DATA SEQUENCE GGSMIATVSL SEGTTWTKAP WRFEAGTPNT GGIIGLGAAL EYVSALGLNN DATA SEQUENCE IAEYEQNLMH YALSQLESVP DLTLYGPQNR LGVIAFNLGK HHAYDVGSFL DATA SEQUENCE DNYGIAVRTG HHXAMPLMAY YNVPAMCRAS LAMYNTHEEV DRLVTGLQRI DATA SEQUENCE HRLLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.158 176.117 0.069 0.000 1.063 2 I CA 0.000 61.346 61.300 0.076 0.000 1.566 2 I CB 0.000 38.057 38.000 0.095 0.000 1.214 3 F N 2.889 122.823 119.950 -0.027 0.000 2.502 3 F HA 0.287 4.815 4.527 0.001 0.000 0.371 3 F C 0.403 176.154 175.800 -0.082 0.000 1.083 3 F CA 0.569 58.531 58.000 -0.063 0.000 1.174 3 F CB 0.627 39.598 39.000 -0.049 0.000 1.096 3 F HN 0.215 nan 8.300 nan 0.000 0.545 4 S N 6.076 121.390 115.700 -0.644 0.000 2.461 4 S HA 0.218 4.689 4.470 0.001 0.000 0.322 4 S C 0.800 174.990 174.600 -0.683 0.000 1.063 4 S CA -0.725 57.212 58.200 -0.439 0.000 1.120 4 S CB 1.096 64.149 63.200 -0.244 0.000 0.968 4 S HN 0.714 nan 8.310 nan 0.000 0.467 5 V N 4.600 124.234 119.914 -0.465 0.000 2.332 5 V HA -0.130 3.991 4.120 0.001 0.000 0.248 5 V C 1.770 177.767 176.094 -0.161 0.000 1.055 5 V CA 2.399 64.508 62.300 -0.319 0.000 1.038 5 V CB -0.433 31.314 31.823 -0.126 0.000 0.651 5 V HN 0.875 nan 8.190 nan 0.000 0.450 6 D N -0.542 119.797 120.400 -0.102 0.000 2.144 6 D HA -0.142 4.499 4.640 0.001 0.000 0.200 6 D C 2.243 178.512 176.300 -0.051 0.000 0.978 6 D CA 1.169 55.144 54.000 -0.041 0.000 0.833 6 D CB -0.093 40.694 40.800 -0.022 0.000 0.961 6 D HN 0.373 nan 8.370 nan 0.000 0.470 7 K N 0.096 120.429 120.400 -0.111 0.000 2.097 7 K HA -0.039 4.282 4.320 0.001 0.000 0.205 7 K C 2.081 178.651 176.600 -0.050 0.000 1.050 7 K CA 0.265 56.498 56.287 -0.090 0.000 0.938 7 K CB -0.197 32.219 32.500 -0.140 0.000 0.718 7 K HN -0.050 nan 8.250 nan 0.000 0.442 8 V N 0.863 120.706 119.914 -0.119 0.000 2.307 8 V HA -0.241 3.880 4.120 0.001 0.000 0.245 8 V C 2.072 178.330 176.094 0.272 0.000 1.045 8 V CA 1.728 64.064 62.300 0.060 0.000 1.024 8 V CB -0.391 31.387 31.823 -0.076 0.000 0.651 8 V HN 0.257 nan 8.190 nan 0.000 0.449 9 R N 0.248 120.847 120.500 0.165 0.000 2.159 9 R HA -0.099 4.242 4.340 0.001 0.000 0.237 9 R C 2.211 178.632 176.300 0.201 0.000 1.131 9 R CA 1.335 57.553 56.100 0.196 0.000 0.982 9 R CB -0.488 29.872 30.300 0.100 0.000 0.868 9 R HN 0.541 nan 8.270 nan 0.000 0.453 10 A N 0.794 123.689 122.820 0.125 0.000 2.167 10 A HA -0.087 4.234 4.320 0.001 0.000 0.214 10 A C 1.070 178.689 177.584 0.059 0.000 1.151 10 A CA 0.997 53.077 52.037 0.072 0.000 0.735 10 A CB 0.031 19.051 19.000 0.033 0.000 0.802 10 A HN 0.115 nan 8.150 nan 0.000 0.467 11 D N -1.036 119.422 120.400 0.096 0.000 2.323 11 D HA 0.060 4.700 4.640 0.001 0.000 0.209 11 D C -0.516 175.626 176.300 -0.264 0.000 0.973 11 D CA 0.575 54.525 54.000 -0.082 0.000 0.874 11 D CB -0.043 40.699 40.800 -0.097 0.000 0.930 11 D HN 0.427 nan 8.370 nan 0.000 0.521 12 F N 1.077 120.990 119.950 -0.061 0.000 2.335 12 F HA 0.250 4.778 4.527 0.001 0.000 0.365 12 F C -1.370 174.366 175.800 -0.107 0.000 1.122 12 F CA -2.259 55.678 58.000 -0.106 0.000 1.151 12 F CB 1.521 40.419 39.000 -0.170 0.000 1.282 12 F HN -0.184 nan 8.300 nan 0.000 0.513 13 P HA -0.158 nan 4.420 nan 0.000 0.216 13 P C 1.748 179.041 177.300 -0.012 0.000 1.150 13 P CA 1.007 64.101 63.100 -0.011 0.000 0.837 13 P CB 0.225 31.902 31.700 -0.037 0.000 0.786 14 V N -0.221 119.677 119.914 -0.026 0.000 2.759 14 V HA -0.167 3.954 4.120 0.001 0.000 0.256 14 V C 2.286 178.336 176.094 -0.073 0.000 1.080 14 V CA 1.279 63.538 62.300 -0.068 0.000 1.101 14 V CB -1.232 30.512 31.823 -0.132 0.000 0.698 14 V HN 0.085 nan 8.190 nan 0.000 0.477 15 L N -0.165 121.017 121.223 -0.069 0.000 2.551 15 L HA -0.031 4.310 4.340 0.001 0.000 0.228 15 L C 2.097 178.961 176.870 -0.009 0.000 1.153 15 L CA 0.732 55.535 54.840 -0.063 0.000 0.851 15 L CB -0.565 41.432 42.059 -0.104 0.000 0.959 15 L HN 0.275 nan 8.230 nan 0.000 0.451 16 S N -0.915 114.785 115.700 -0.001 0.000 2.528 16 S HA 0.015 4.486 4.470 0.001 0.000 0.219 16 S C 1.020 175.626 174.600 0.010 0.000 0.985 16 S CA -0.217 57.988 58.200 0.009 0.000 0.914 16 S CB -0.125 63.079 63.200 0.007 0.000 0.776 16 S HN 0.321 nan 8.310 nan 0.000 0.526 17 R N 2.722 123.225 120.500 0.005 0.000 2.827 17 R HA 0.142 4.482 4.340 0.001 0.000 0.269 17 R C -0.314 176.001 176.300 0.024 0.000 1.048 17 R CA 0.564 56.670 56.100 0.009 0.000 1.173 17 R CB 0.244 30.543 30.300 -0.002 0.000 1.070 17 R HN 0.151 nan 8.270 nan 0.000 0.498 18 E N 0.815 121.031 120.200 0.026 0.000 2.277 18 E HA 0.476 4.827 4.350 0.001 0.000 0.266 18 E C -1.434 175.188 176.600 0.037 0.000 0.901 18 E CA -1.153 55.268 56.400 0.035 0.000 0.782 18 E CB 2.564 32.283 29.700 0.031 0.000 1.228 18 E HN 0.242 nan 8.360 nan 0.000 0.424 19 V N 2.931 122.873 119.914 0.047 0.000 2.569 19 V HA 0.163 4.284 4.120 0.001 0.000 0.301 19 V C -0.144 175.977 176.094 0.044 0.000 1.044 19 V CA -0.362 61.966 62.300 0.047 0.000 0.874 19 V CB 1.291 33.151 31.823 0.063 0.000 1.002 19 V HN 0.942 nan 8.190 nan 0.000 0.424 20 N N 4.615 123.334 118.700 0.032 0.000 2.776 20 N HA -0.169 4.572 4.740 0.001 0.000 0.249 20 N C 0.964 176.495 175.510 0.035 0.000 1.111 20 N CA 1.660 54.726 53.050 0.027 0.000 0.711 20 N CB -1.025 37.476 38.487 0.023 0.000 1.065 20 N HN 1.817 nan 8.380 nan 0.000 0.556 21 G N -1.900 106.920 108.800 0.033 0.000 2.189 21 G HA2 -0.311 3.650 3.960 0.001 0.000 0.267 21 G HA3 -0.311 3.650 3.960 0.001 0.000 0.267 21 G C 0.058 174.984 174.900 0.042 0.000 0.975 21 G CA 0.824 45.945 45.100 0.034 0.000 0.644 21 G HN 0.503 nan 8.290 nan 0.000 0.537 22 L N 0.671 121.925 121.223 0.052 0.000 2.313 22 L HA 0.558 4.899 4.340 0.001 0.000 0.268 22 L C -2.118 174.788 176.870 0.060 0.000 1.010 22 L CA -2.719 52.158 54.840 0.062 0.000 0.814 22 L CB 1.931 44.041 42.059 0.085 0.000 1.304 22 L HN -0.173 nan 8.230 nan 0.000 0.441 23 P HA 0.094 nan 4.420 nan 0.000 0.276 23 P C -0.547 176.799 177.300 0.077 0.000 1.253 23 P CA -0.450 62.687 63.100 0.060 0.000 0.766 23 P CB 0.601 32.334 31.700 0.054 0.000 0.845 24 L N 3.539 124.809 121.223 0.078 0.000 2.540 24 L HA 0.255 4.596 4.340 0.001 0.000 0.276 24 L C 0.074 177.015 176.870 0.118 0.000 1.212 24 L CA 0.387 55.289 54.840 0.104 0.000 0.893 24 L CB -0.493 41.624 42.059 0.097 0.000 1.138 24 L HN 0.489 nan 8.230 nan 0.000 0.491 25 A N 5.695 128.599 122.820 0.140 0.000 2.508 25 A HA 0.245 4.566 4.320 0.001 0.000 0.336 25 A C -1.055 176.636 177.584 0.179 0.000 1.360 25 A CA -0.487 51.639 52.037 0.148 0.000 0.841 25 A CB -0.376 18.701 19.000 0.127 0.000 1.136 25 A HN 0.673 nan 8.150 nan 0.000 0.489 26 Y N 3.505 123.850 120.300 0.075 0.000 2.585 26 Y HA 0.383 4.933 4.550 0.001 0.000 0.354 26 Y C 0.146 176.135 175.900 0.147 0.000 1.024 26 Y CA -0.244 57.910 58.100 0.090 0.000 1.321 26 Y CB 0.322 38.808 38.460 0.043 0.000 1.151 26 Y HN 0.550 nan 8.280 nan 0.000 0.525 27 L N 5.772 126.871 121.223 -0.207 0.000 3.094 27 L HA 0.236 4.577 4.340 0.001 0.000 0.254 27 L C 0.068 176.785 176.870 -0.255 0.000 1.298 27 L CA 0.144 54.913 54.840 -0.117 0.000 1.050 27 L CB 0.149 42.210 42.059 0.003 0.000 1.420 27 L HN 0.508 nan 8.230 nan 0.000 0.548 28 D N -1.286 118.722 120.400 -0.654 0.000 2.720 28 D HA 0.102 4.743 4.640 0.001 0.000 0.285 28 D C 1.330 177.515 176.300 -0.191 0.000 1.359 28 D CA 0.143 53.883 54.000 -0.435 0.000 0.818 28 D CB 0.654 41.181 40.800 -0.455 0.000 1.108 28 D HN -0.105 nan 8.370 nan 0.000 0.474 29 S N -0.637 115.073 115.700 0.017 0.000 2.423 29 S HA -0.079 4.392 4.470 0.001 0.000 0.231 29 S C 2.091 176.750 174.600 0.098 0.000 1.014 29 S CA 0.867 59.212 58.200 0.240 0.000 0.965 29 S CB 0.097 63.443 63.200 0.244 0.000 0.785 29 S HN 0.488 nan 8.310 nan 0.000 0.495 30 A N 1.663 124.516 122.820 0.054 0.000 1.940 30 A HA 0.015 4.336 4.320 0.001 0.000 0.219 30 A C 2.326 179.953 177.584 0.073 0.000 1.176 30 A CA 1.743 53.806 52.037 0.043 0.000 0.631 30 A CB -0.976 18.044 19.000 0.034 0.000 0.814 30 A HN 0.525 nan 8.150 nan 0.000 0.446 31 A N -1.883 121.003 122.820 0.110 0.000 1.873 31 A HA 0.294 4.615 4.320 0.001 0.000 0.215 31 A C 1.297 179.024 177.584 0.238 0.000 1.186 31 A CA 1.645 53.782 52.037 0.165 0.000 0.616 31 A CB -0.323 18.769 19.000 0.154 0.000 0.823 31 A HN 0.841 nan 8.150 nan 0.000 0.442 32 S N -2.885 112.973 115.700 0.264 0.000 2.542 32 S HA 0.575 5.045 4.470 0.001 0.000 0.276 32 S C -0.726 174.050 174.600 0.295 0.000 1.148 32 S CA -0.127 58.281 58.200 0.347 0.000 0.886 32 S CB 1.225 64.683 63.200 0.430 0.000 1.109 32 S HN 1.152 nan 8.310 nan 0.000 0.458 33 A N 3.346 126.273 122.820 0.178 0.000 2.279 33 A HA 0.753 5.074 4.320 0.001 0.000 0.303 33 A C -0.141 177.616 177.584 0.289 0.000 1.108 33 A CA -0.519 51.653 52.037 0.225 0.000 0.830 33 A CB 0.437 19.352 19.000 -0.141 0.000 1.106 33 A HN 0.754 nan 8.150 nan 0.000 0.493 34 Q N 0.201 120.228 119.800 0.379 0.000 2.417 34 Q HA 0.313 4.654 4.340 0.001 0.000 0.241 34 Q C -0.867 175.473 176.000 0.567 0.000 1.008 34 Q CA 0.288 56.242 55.803 0.251 0.000 0.901 34 Q CB 0.666 29.372 28.738 -0.053 0.000 1.259 34 Q HN 0.532 nan 8.270 nan 0.000 0.489 35 K N 2.107 122.711 120.400 0.340 0.000 2.221 35 K HA 0.440 4.760 4.320 0.001 0.000 0.258 35 K C -2.381 174.044 176.600 -0.292 0.000 0.944 35 K CA -1.766 54.617 56.287 0.160 0.000 0.823 35 K CB 1.169 33.699 32.500 0.050 0.000 1.113 35 K HN 0.306 nan 8.250 nan 0.000 0.431 36 P HA -0.032 nan 4.420 nan 0.000 0.272 36 P C 0.203 177.135 177.300 -0.615 0.000 1.230 36 P CA -0.266 62.032 63.100 -1.338 0.000 0.788 36 P CB 1.165 31.823 31.700 -1.735 0.000 0.949 37 S N 0.968 116.397 115.700 -0.452 0.000 2.447 37 S HA -0.211 4.260 4.470 0.001 0.000 0.233 37 S C 1.630 176.115 174.600 -0.192 0.000 1.006 37 S CA 1.005 59.061 58.200 -0.239 0.000 0.957 37 S CB -0.833 62.271 63.200 -0.160 0.000 0.773 37 S HN 0.338 nan 8.310 nan 0.000 0.507 38 Q N 1.006 120.670 119.800 -0.227 0.000 2.170 38 Q HA 0.072 4.413 4.340 0.001 0.000 0.203 38 Q C 2.250 178.185 176.000 -0.109 0.000 0.976 38 Q CA 1.411 57.142 55.803 -0.120 0.000 0.858 38 Q CB -0.569 28.137 28.738 -0.052 0.000 0.907 38 Q HN 0.511 nan 8.270 nan 0.000 0.433 39 V N 0.240 120.045 119.914 -0.181 0.000 2.323 39 V HA -0.204 3.917 4.120 0.001 0.000 0.244 39 V C 1.989 178.038 176.094 -0.074 0.000 1.041 39 V CA 1.439 63.673 62.300 -0.110 0.000 1.025 39 V CB -0.435 31.324 31.823 -0.107 0.000 0.656 39 V HN 0.357 nan 8.190 nan 0.000 0.451 40 I N 0.483 120.999 120.570 -0.091 0.000 2.208 40 I HA -0.267 3.904 4.170 0.001 0.000 0.245 40 I C 2.111 178.212 176.117 -0.026 0.000 1.097 40 I CA 1.798 63.068 61.300 -0.049 0.000 1.363 40 I CB -0.512 37.452 38.000 -0.060 0.000 1.051 40 I HN 0.336 nan 8.210 nan 0.000 0.413 41 D N 0.818 121.196 120.400 -0.038 0.000 2.234 41 D HA -0.009 4.632 4.640 0.001 0.000 0.205 41 D C 2.243 178.543 176.300 0.001 0.000 0.962 41 D CA 1.154 55.145 54.000 -0.015 0.000 0.855 41 D CB -0.099 40.685 40.800 -0.027 0.000 0.951 41 D HN 0.293 nan 8.370 nan 0.000 0.500 42 A N 0.858 123.672 122.820 -0.009 0.000 1.933 42 A HA -0.223 4.098 4.320 0.001 0.000 0.218 42 A C 2.108 179.702 177.584 0.017 0.000 1.175 42 A CA 1.697 53.737 52.037 0.005 0.000 0.628 42 A CB -0.503 18.490 19.000 -0.012 0.000 0.814 42 A HN 0.247 nan 8.150 nan 0.000 0.444 43 E N -0.288 119.904 120.200 -0.014 0.000 2.028 43 E HA -0.077 4.274 4.350 0.001 0.000 0.191 43 E C 2.195 178.764 176.600 -0.053 0.000 0.988 43 E CA 0.969 57.332 56.400 -0.062 0.000 0.799 43 E CB -0.261 29.400 29.700 -0.064 0.000 0.755 43 E HN 0.517 nan 8.360 nan 0.000 0.447 44 A N 0.963 123.805 122.820 0.036 0.000 1.902 44 A HA -0.241 4.079 4.320 0.001 0.000 0.217 44 A C 1.915 179.562 177.584 0.104 0.000 1.181 44 A CA 1.839 53.939 52.037 0.105 0.000 0.623 44 A CB -0.583 18.463 19.000 0.077 0.000 0.818 44 A HN 0.322 nan 8.150 nan 0.000 0.443 45 E N -1.275 118.976 120.200 0.084 0.000 2.077 45 E HA -0.168 4.183 4.350 0.001 0.000 0.193 45 E C 1.713 178.414 176.600 0.168 0.000 0.989 45 E CA 1.315 57.776 56.400 0.101 0.000 0.800 45 E CB -0.319 29.421 29.700 0.068 0.000 0.746 45 E HN 0.676 nan 8.360 nan 0.000 0.452 46 F N 0.527 120.487 119.950 0.017 0.000 2.095 46 F HA -0.275 4.253 4.527 0.001 0.000 0.298 46 F C 1.786 177.666 175.800 0.133 0.000 1.104 46 F CA 1.446 59.462 58.000 0.028 0.000 1.232 46 F CB -0.349 38.592 39.000 -0.099 0.000 0.987 46 F HN 0.015 nan 8.300 nan 0.000 0.475 47 Y N 0.547 120.750 120.300 -0.162 0.000 2.242 47 Y HA -0.061 4.489 4.550 0.001 0.000 0.291 47 Y C 2.627 178.445 175.900 -0.136 0.000 1.137 47 Y CA 1.349 59.298 58.100 -0.251 0.000 1.181 47 Y CB -0.950 37.409 38.460 -0.168 0.000 0.989 47 Y HN 0.053 nan 8.280 nan 0.000 0.527 48 R N -1.804 118.771 120.500 0.125 0.000 2.189 48 R HA -0.096 4.245 4.340 0.001 0.000 0.218 48 R C 1.857 178.243 176.300 0.143 0.000 1.074 48 R CA 1.258 57.421 56.100 0.105 0.000 0.991 48 R CB -0.069 30.294 30.300 0.104 0.000 0.883 48 R HN 0.438 nan 8.270 nan 0.000 0.457 49 H N -2.433 116.639 119.070 0.003 0.000 2.824 49 H HA 0.156 4.712 4.556 0.001 0.000 0.238 49 H C 0.800 176.131 175.328 0.006 0.000 0.931 49 H CA 0.578 56.633 56.048 0.012 0.000 1.090 49 H CB 1.261 31.045 29.762 0.037 0.000 1.433 49 H HN 0.221 nan 8.280 nan 0.000 0.437 50 G N 0.121 108.890 108.800 -0.051 0.000 4.044 50 G HA2 0.052 4.013 3.960 0.001 0.000 0.297 50 G HA3 0.052 4.013 3.960 0.001 0.000 0.297 50 G C -0.863 173.916 174.900 -0.200 0.000 1.101 50 G CA -0.260 44.804 45.100 -0.059 0.000 0.884 50 G HN 0.209 nan 8.290 nan 0.000 0.538 51 Y N 1.898 121.946 120.300 -0.420 0.000 2.377 51 Y HA 0.525 5.075 4.550 0.001 0.000 0.330 51 Y C 0.245 176.075 175.900 -0.117 0.000 1.108 51 Y CA -0.096 57.724 58.100 -0.467 0.000 1.308 51 Y CB 0.872 39.117 38.460 -0.358 0.000 1.216 51 Y HN 0.347 nan 8.280 nan 0.000 0.518 52 A N 3.776 125.909 122.820 -1.144 0.000 2.536 52 A HA 0.792 5.113 4.320 0.001 0.000 0.293 52 A C -1.348 175.865 177.584 -0.619 0.000 1.119 52 A CA -0.624 51.031 52.037 -0.637 0.000 0.654 52 A CB -0.022 18.906 19.000 -0.120 0.000 1.291 52 A HN 1.124 nan 8.150 nan 0.000 0.439 53 A N -0.382 122.296 122.820 -0.237 0.000 2.407 53 A HA 0.495 4.816 4.320 0.001 0.000 0.248 53 A C 0.668 178.136 177.584 -0.193 0.000 1.082 53 A CA 0.474 52.420 52.037 -0.152 0.000 0.785 53 A CB -0.134 18.853 19.000 -0.021 0.000 1.020 53 A HN 2.021 nan 8.150 nan 0.000 0.489 54 V N -0.040 119.707 119.914 -0.279 0.000 2.933 54 V HA 0.310 4.430 4.120 0.001 0.000 0.374 54 V C 0.070 176.006 176.094 -0.263 0.000 1.321 54 V CA -0.189 61.962 62.300 -0.248 0.000 1.290 54 V CB -0.986 30.710 31.823 -0.212 0.000 1.346 54 V HN 0.773 nan 8.190 nan 0.000 0.560 55 H N 2.466 121.517 119.070 -0.031 0.000 2.638 55 H HA 0.481 5.038 4.556 0.001 0.000 0.293 55 H C 0.418 175.713 175.328 -0.055 0.000 1.316 55 H CA -0.259 55.776 56.048 -0.021 0.000 1.099 55 H CB -0.082 29.682 29.762 0.004 0.000 1.515 55 H HN 0.464 nan 8.280 nan 0.000 0.505 56 R N 0.185 120.701 120.500 0.025 0.000 3.084 56 R HA -0.119 4.222 4.340 0.001 0.000 0.258 56 R C 0.344 176.606 176.300 -0.063 0.000 0.914 56 R CA 0.699 56.776 56.100 -0.038 0.000 0.646 56 R CB -1.625 28.641 30.300 -0.056 0.000 1.330 56 R HN 0.604 nan 8.270 nan 0.000 0.465 57 G N 0.353 109.077 108.800 -0.127 0.000 2.476 57 G HA2 0.424 4.384 3.960 0.001 0.000 0.286 57 G HA3 0.424 4.384 3.960 0.001 0.000 0.286 57 G C 1.162 175.942 174.900 -0.200 0.000 1.177 57 G CA -0.787 44.195 45.100 -0.198 0.000 0.870 57 G HN 0.130 nan 8.290 nan 0.000 0.528 58 I N 0.521 121.006 120.570 -0.141 0.000 2.162 58 I HA 0.004 4.175 4.170 0.001 0.000 0.238 58 I C 1.682 177.757 176.117 -0.069 0.000 1.076 58 I CA 0.625 61.885 61.300 -0.067 0.000 1.353 58 I CB -1.289 36.712 38.000 0.000 0.000 1.063 58 I HN 0.703 nan 8.210 nan 0.000 0.408 59 H N -0.703 118.360 119.070 -0.011 0.000 3.016 59 H HA 0.017 4.573 4.556 0.001 0.000 0.345 59 H C 1.380 176.698 175.328 -0.017 0.000 1.066 59 H CA 0.590 56.629 56.048 -0.014 0.000 1.390 59 H CB -0.271 29.481 29.762 -0.017 0.000 1.344 59 H HN 0.058 nan 8.280 nan 0.000 0.605 60 T N 2.658 117.286 114.554 0.123 0.000 2.597 60 T HA -0.211 4.140 4.350 0.001 0.000 0.267 60 T C 1.980 176.707 174.700 0.045 0.000 1.053 60 T CA 1.771 63.908 62.100 0.061 0.000 1.165 60 T CB -0.174 68.732 68.868 0.062 0.000 0.863 60 T HN 0.411 nan 8.240 nan 0.000 0.427 61 L N 0.940 122.234 121.223 0.118 0.000 2.042 61 L HA -0.065 4.275 4.340 0.001 0.000 0.210 61 L C 2.794 179.662 176.870 -0.002 0.000 1.076 61 L CA 1.634 56.514 54.840 0.066 0.000 0.749 61 L CB -1.287 40.826 42.059 0.091 0.000 0.893 61 L HN 0.265 nan 8.230 nan 0.000 0.432 62 S N -1.238 114.392 115.700 -0.116 0.000 2.368 62 S HA -0.154 4.317 4.470 0.001 0.000 0.224 62 S C 2.154 176.640 174.600 -0.190 0.000 1.029 62 S CA 1.156 59.191 58.200 -0.275 0.000 0.988 62 S CB -0.203 62.572 63.200 -0.709 0.000 0.838 62 S HN 0.464 nan 8.310 nan 0.000 0.462 63 A N 0.891 123.605 122.820 -0.176 0.000 1.902 63 A HA -0.133 4.187 4.320 0.001 0.000 0.217 63 A C 2.135 179.692 177.584 -0.045 0.000 1.181 63 A CA 1.666 53.646 52.037 -0.096 0.000 0.623 63 A CB -0.806 18.151 19.000 -0.072 0.000 0.818 63 A HN 0.713 nan 8.150 nan 0.000 0.443 64 Q N -0.724 119.063 119.800 -0.021 0.000 2.124 64 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 64 Q C 2.383 178.392 176.000 0.015 0.000 0.977 64 Q CA 1.319 57.129 55.803 0.012 0.000 0.850 64 Q CB -0.361 28.401 28.738 0.041 0.000 0.901 64 Q HN 0.698 nan 8.270 nan 0.000 0.429 65 A N 0.438 123.268 122.820 0.017 0.000 1.930 65 A HA -0.141 4.180 4.320 0.001 0.000 0.217 65 A C 2.224 179.778 177.584 -0.050 0.000 1.175 65 A CA 1.638 53.687 52.037 0.020 0.000 0.627 65 A CB -0.746 18.304 19.000 0.084 0.000 0.815 65 A HN 0.293 nan 8.150 nan 0.000 0.443 66 T N -0.368 114.158 114.554 -0.047 0.000 2.720 66 T HA -0.176 4.175 4.350 0.001 0.000 0.268 66 T C 1.849 176.551 174.700 0.003 0.000 1.037 66 T CA 1.581 63.663 62.100 -0.030 0.000 1.144 66 T CB -0.216 68.630 68.868 -0.036 0.000 0.864 66 T HN 0.649 nan 8.240 nan 0.000 0.444 67 E N 0.813 121.013 120.200 -0.000 0.000 2.072 67 E HA -0.129 4.222 4.350 0.001 0.000 0.191 67 E C 2.246 178.854 176.600 0.014 0.000 0.985 67 E CA 0.921 57.334 56.400 0.020 0.000 0.801 67 E CB 0.015 29.725 29.700 0.016 0.000 0.750 67 E HN 0.397 nan 8.360 nan 0.000 0.452 68 K N 0.305 120.688 120.400 -0.027 0.000 2.063 68 K HA -0.187 4.134 4.320 0.001 0.000 0.208 68 K C 2.245 178.805 176.600 -0.066 0.000 1.048 68 K CA 1.767 58.013 56.287 -0.068 0.000 0.928 68 K CB -0.191 32.206 32.500 -0.170 0.000 0.713 68 K HN 0.214 nan 8.250 nan 0.000 0.442 69 M N 0.846 120.401 119.600 -0.076 0.000 2.117 69 M HA -0.182 4.299 4.480 0.001 0.000 0.262 69 M C 1.387 177.786 176.300 0.164 0.000 1.065 69 M CA 1.693 56.977 55.300 -0.027 0.000 1.114 69 M CB 0.144 32.705 32.600 -0.064 0.000 1.361 69 M HN -0.007 nan 8.290 nan 0.000 0.408 70 E N 0.526 120.830 120.200 0.172 0.000 2.274 70 E HA -0.101 4.250 4.350 0.001 0.000 0.194 70 E C 1.521 178.228 176.600 0.179 0.000 0.996 70 E CA 0.685 57.227 56.400 0.237 0.000 0.840 70 E CB -0.475 29.368 29.700 0.239 0.000 0.772 70 E HN 0.629 nan 8.360 nan 0.000 0.491 71 N N 0.464 119.237 118.700 0.122 0.000 2.216 71 N HA -0.089 4.652 4.740 0.001 0.000 0.183 71 N C 1.947 177.527 175.510 0.117 0.000 1.017 71 N CA 0.574 53.683 53.050 0.098 0.000 0.861 71 N CB -0.159 38.363 38.487 0.059 0.000 0.986 71 N HN 0.009 nan 8.380 nan 0.000 0.428 72 V N 1.321 121.321 119.914 0.142 0.000 2.515 72 V HA -0.120 4.001 4.120 0.001 0.000 0.250 72 V C 2.499 178.749 176.094 0.259 0.000 1.058 72 V CA 1.145 63.555 62.300 0.183 0.000 1.064 72 V CB -0.403 31.511 31.823 0.151 0.000 0.675 72 V HN 0.274 nan 8.190 nan 0.000 0.461 73 R N 0.405 121.087 120.500 0.302 0.000 2.081 73 R HA -0.237 4.104 4.340 0.001 0.000 0.235 73 R C 2.398 178.726 176.300 0.045 0.000 1.131 73 R CA 1.911 58.059 56.100 0.079 0.000 0.960 73 R CB -0.149 30.177 30.300 0.045 0.000 0.856 73 R HN 0.331 nan 8.270 nan 0.000 0.436 74 K N 0.954 121.410 120.400 0.092 0.000 2.025 74 K HA -0.135 4.186 4.320 0.001 0.000 0.207 74 K C 2.054 178.707 176.600 0.089 0.000 1.049 74 K CA 1.663 57.999 56.287 0.082 0.000 0.933 74 K CB -0.350 32.203 32.500 0.089 0.000 0.714 74 K HN 0.092 nan 8.250 nan 0.000 0.438 75 R N -0.263 120.299 120.500 0.104 0.000 2.081 75 R HA -0.061 4.280 4.340 0.001 0.000 0.235 75 R C 2.034 178.425 176.300 0.151 0.000 1.131 75 R CA 1.467 57.636 56.100 0.116 0.000 0.960 75 R CB -0.445 29.916 30.300 0.103 0.000 0.856 75 R HN 0.240 nan 8.270 nan 0.000 0.436 76 A N 0.583 123.487 122.820 0.139 0.000 1.902 76 A HA -0.193 4.128 4.320 0.001 0.000 0.217 76 A C 2.196 179.895 177.584 0.191 0.000 1.181 76 A CA 1.985 54.129 52.037 0.179 0.000 0.623 76 A CB -0.718 18.372 19.000 0.149 0.000 0.818 76 A HN 0.633 nan 8.150 nan 0.000 0.443 77 S N 0.066 115.831 115.700 0.109 0.000 2.382 77 S HA -0.098 4.372 4.470 0.001 0.000 0.228 77 S C 1.884 176.520 174.600 0.061 0.000 1.027 77 S CA 1.453 59.698 58.200 0.075 0.000 0.991 77 S CB -0.749 62.480 63.200 0.048 0.000 0.823 77 S HN 0.446 nan 8.310 nan 0.000 0.469 78 L N -0.421 120.852 121.223 0.083 0.000 2.093 78 L HA 0.063 4.403 4.340 0.001 0.000 0.208 78 L C 2.473 179.384 176.870 0.068 0.000 1.085 78 L CA 1.478 56.354 54.840 0.061 0.000 0.755 78 L CB -0.602 41.499 42.059 0.071 0.000 0.904 78 L HN 0.310 nan 8.230 nan 0.000 0.435 79 F N 1.266 121.205 119.950 -0.018 0.000 2.216 79 F HA -0.164 4.364 4.527 0.001 0.000 0.300 79 F C 1.974 177.710 175.800 -0.107 0.000 1.085 79 F CA 1.450 59.425 58.000 -0.041 0.000 1.326 79 F CB 0.100 39.100 39.000 -0.000 0.000 1.027 79 F HN 0.049 nan 8.300 nan 0.000 0.497 80 I N -3.037 117.511 120.570 -0.037 0.000 4.018 80 I HA 0.286 4.457 4.170 0.001 0.000 0.337 80 I C 0.582 176.539 176.117 -0.266 0.000 1.327 80 I CA 0.067 61.234 61.300 -0.223 0.000 1.100 80 I CB -0.439 37.419 38.000 -0.237 0.000 1.025 80 I HN 0.099 nan 8.210 nan 0.000 0.396 81 N N 1.955 120.550 118.700 -0.174 0.000 2.758 81 N HA -0.187 4.554 4.740 0.001 0.000 0.248 81 N C 0.072 175.475 175.510 -0.178 0.000 1.076 81 N CA 0.690 53.648 53.050 -0.152 0.000 0.696 81 N CB -0.989 37.403 38.487 -0.158 0.000 0.979 81 N HN 0.738 nan 8.380 nan 0.000 0.550 82 A N 0.113 122.829 122.820 -0.173 0.000 2.366 82 A HA 0.399 4.720 4.320 0.001 0.000 0.249 82 A C 1.442 179.015 177.584 -0.018 0.000 1.084 82 A CA 0.280 52.233 52.037 -0.140 0.000 0.794 82 A CB 0.420 19.410 19.000 -0.017 0.000 1.034 82 A HN 0.516 nan 8.150 nan 0.000 0.491 83 R N 0.090 120.612 120.500 0.037 0.000 2.075 83 R HA -0.032 4.308 4.340 0.001 0.000 0.232 83 R C 0.776 177.100 176.300 0.040 0.000 1.126 83 R CA 1.682 57.802 56.100 0.032 0.000 0.963 83 R CB -0.154 30.170 30.300 0.041 0.000 0.858 83 R HN 0.878 nan 8.270 nan 0.000 0.435 84 S N -2.591 113.145 115.700 0.060 0.000 2.651 84 S HA 0.561 5.032 4.470 0.001 0.000 0.279 84 S C 0.455 175.080 174.600 0.041 0.000 1.148 84 S CA -0.489 57.739 58.200 0.047 0.000 0.837 84 S CB 1.778 65.004 63.200 0.043 0.000 1.138 84 S HN 0.056 nan 8.310 nan 0.000 0.478 85 A N 0.399 123.238 122.820 0.033 0.000 2.019 85 A HA 0.051 4.372 4.320 0.001 0.000 0.219 85 A C 1.586 179.131 177.584 -0.064 0.000 1.164 85 A CA 1.569 53.611 52.037 0.008 0.000 0.644 85 A CB -1.000 18.027 19.000 0.045 0.000 0.805 85 A HN 0.877 nan 8.150 nan 0.000 0.449 86 E N -0.080 120.079 120.200 -0.069 0.000 2.511 86 E HA -0.026 4.325 4.350 0.001 0.000 0.196 86 E C 1.284 177.783 176.600 -0.169 0.000 1.066 86 E CA 0.466 56.758 56.400 -0.180 0.000 0.871 86 E CB 0.021 29.659 29.700 -0.103 0.000 0.863 86 E HN 0.731 nan 8.360 nan 0.000 0.520 87 E N -0.317 119.828 120.200 -0.091 0.000 2.474 87 E HA 0.044 4.395 4.350 0.001 0.000 0.194 87 E C -0.451 176.082 176.600 -0.112 0.000 1.041 87 E CA -0.054 56.285 56.400 -0.101 0.000 0.874 87 E CB 0.433 30.141 29.700 0.014 0.000 0.914 87 E HN 0.072 nan 8.360 nan 0.000 0.498 88 L N 1.055 122.203 121.223 -0.124 0.000 2.295 88 L HA 0.264 4.605 4.340 0.001 0.000 0.285 88 L C -0.420 176.260 176.870 -0.317 0.000 1.035 88 L CA -0.568 54.167 54.840 -0.175 0.000 0.806 88 L CB 1.772 43.716 42.059 -0.191 0.000 1.214 88 L HN -0.241 nan 8.230 nan 0.000 0.426 89 V N 3.313 123.062 119.914 -0.276 0.000 2.555 89 V HA 0.421 4.542 4.120 0.001 0.000 0.302 89 V C -0.427 175.551 176.094 -0.194 0.000 1.038 89 V CA -0.656 61.514 62.300 -0.217 0.000 0.887 89 V CB 1.597 33.341 31.823 -0.132 0.000 0.991 89 V HN 0.350 nan 8.190 nan 0.000 0.434 90 F N 4.569 124.520 119.950 0.001 0.000 2.438 90 F HA 0.548 5.075 4.527 0.001 0.000 0.356 90 F C 0.522 176.336 175.800 0.023 0.000 1.099 90 F CA -0.091 57.910 58.000 0.001 0.000 1.185 90 F CB 1.279 40.296 39.000 0.028 0.000 1.115 90 F HN 0.389 nan 8.300 nan 0.000 0.526 91 V N 1.972 122.000 119.914 0.190 0.000 3.184 91 V HA 0.568 4.689 4.120 0.001 0.000 0.308 91 V C 0.909 177.071 176.094 0.113 0.000 1.243 91 V CA -1.060 61.321 62.300 0.135 0.000 1.058 91 V CB 1.684 33.552 31.823 0.076 0.000 1.183 91 V HN 0.691 nan 8.190 nan 0.000 0.471 92 R N 0.172 120.730 120.500 0.097 0.000 2.161 92 R HA 0.455 4.795 4.340 0.001 0.000 0.213 92 R C 0.707 177.048 176.300 0.069 0.000 1.055 92 R CA 1.357 57.504 56.100 0.078 0.000 0.996 92 R CB 0.015 30.358 30.300 0.072 0.000 0.901 92 R HN 1.307 nan 8.270 nan 0.000 0.456 93 G N -2.278 106.554 108.800 0.053 0.000 2.321 93 G HA2 0.006 3.967 3.960 0.001 0.000 0.296 93 G HA3 0.006 3.967 3.960 0.001 0.000 0.296 93 G C -0.015 174.888 174.900 0.005 0.000 1.287 93 G CA -0.131 44.996 45.100 0.046 0.000 0.846 93 G HN -0.062 nan 8.290 nan 0.000 0.508 94 T N 0.705 115.257 114.554 -0.003 0.000 2.720 94 T HA -0.118 4.233 4.350 0.001 0.000 0.268 94 T C 2.633 177.304 174.700 -0.049 0.000 1.037 94 T CA 2.710 64.787 62.100 -0.037 0.000 1.144 94 T CB -0.574 68.263 68.868 -0.052 0.000 0.864 94 T HN 0.581 nan 8.240 nan 0.000 0.444 95 T N 1.636 116.172 114.554 -0.031 0.000 2.607 95 T HA -0.171 4.180 4.350 0.001 0.000 0.267 95 T C 1.884 176.562 174.700 -0.037 0.000 1.049 95 T CA 1.619 63.700 62.100 -0.031 0.000 1.162 95 T CB -0.415 68.465 68.868 0.020 0.000 0.863 95 T HN 0.536 nan 8.240 nan 0.000 0.424 96 E N 0.585 120.797 120.200 0.019 0.000 2.118 96 E HA -0.144 4.207 4.350 0.001 0.000 0.195 96 E C 2.467 179.056 176.600 -0.018 0.000 0.992 96 E CA 1.177 57.619 56.400 0.069 0.000 0.804 96 E CB -0.519 29.267 29.700 0.143 0.000 0.741 96 E HN 0.537 nan 8.360 nan 0.000 0.458 97 G N 1.124 109.895 108.800 -0.048 0.000 2.442 97 G HA2 -0.241 3.720 3.960 0.001 0.000 0.219 97 G HA3 -0.241 3.720 3.960 0.001 0.000 0.219 97 G C 1.562 176.342 174.900 -0.200 0.000 1.141 97 G CA 0.934 45.974 45.100 -0.099 0.000 0.763 97 G HN 0.262 nan 8.290 nan 0.000 0.554 98 I N 0.689 121.129 120.570 -0.217 0.000 2.252 98 I HA -0.143 4.028 4.170 0.001 0.000 0.245 98 I C 2.526 178.312 176.117 -0.551 0.000 1.102 98 I CA 0.728 61.824 61.300 -0.339 0.000 1.385 98 I CB -0.259 37.574 38.000 -0.278 0.000 1.064 98 I HN 0.113 nan 8.210 nan 0.000 0.414 99 N N 1.026 119.425 118.700 -0.501 0.000 2.166 99 N HA -0.165 4.575 4.740 0.001 0.000 0.186 99 N C 2.037 176.918 175.510 -1.049 0.000 1.019 99 N CA 1.187 53.851 53.050 -0.644 0.000 0.856 99 N CB -0.131 38.143 38.487 -0.354 0.000 0.993 99 N HN 0.344 nan 8.380 nan 0.000 0.426 100 L N 1.242 121.873 121.223 -0.986 0.000 2.017 100 L HA -0.149 4.192 4.340 0.001 0.000 0.208 100 L C 2.163 178.643 176.870 -0.651 0.000 1.073 100 L CA 1.024 55.236 54.840 -1.047 0.000 0.745 100 L CB -0.223 41.631 42.059 -0.342 0.000 0.894 100 L HN -0.116 nan 8.230 nan 0.000 0.432 101 V N 0.337 119.964 119.914 -0.478 0.000 2.255 101 V HA -0.330 3.791 4.120 0.001 0.000 0.247 101 V C 2.854 178.828 176.094 -0.201 0.000 1.051 101 V CA 1.787 63.864 62.300 -0.371 0.000 1.018 101 V CB -1.219 30.282 31.823 -0.536 0.000 0.641 101 V HN 0.623 nan 8.190 nan 0.000 0.445 102 A N 0.160 122.759 122.820 -0.367 0.000 1.917 102 A HA -0.326 3.995 4.320 0.001 0.000 0.219 102 A C 2.022 179.502 177.584 -0.173 0.000 1.182 102 A CA 2.771 54.640 52.037 -0.280 0.000 0.633 102 A CB -0.789 17.735 19.000 -0.792 0.000 0.819 102 A HN 0.708 nan 8.150 nan 0.000 0.448 103 N N -1.437 117.037 118.700 -0.376 0.000 2.245 103 N HA -0.044 4.696 4.740 0.001 0.000 0.185 103 N C 2.104 177.530 175.510 -0.140 0.000 1.036 103 N CA 1.148 54.025 53.050 -0.290 0.000 0.857 103 N CB -0.154 37.977 38.487 -0.593 0.000 1.015 103 N HN 0.408 nan 8.380 nan 0.000 0.436 104 S N -0.538 115.071 115.700 -0.152 0.000 2.355 104 S HA -0.145 4.326 4.470 0.001 0.000 0.222 104 S C 1.624 176.295 174.600 0.119 0.000 1.031 104 S CA 1.188 59.415 58.200 0.046 0.000 0.993 104 S CB -0.269 63.008 63.200 0.127 0.000 0.859 104 S HN 0.573 nan 8.310 nan 0.000 0.453 105 W N 1.402 122.668 121.300 -0.057 0.000 2.526 105 W HA 0.260 4.922 4.660 0.003 0.000 0.294 105 W C 2.251 178.782 176.519 0.020 0.000 1.181 105 W CA 0.808 58.159 57.345 0.010 0.000 1.373 105 W CB -0.827 28.635 29.460 0.003 0.000 1.112 105 W HN 0.309 nan 8.180 nan 0.000 0.545 106 G N 1.205 110.147 108.800 0.237 0.000 2.491 106 G HA2 -0.375 3.586 3.960 0.001 0.000 0.218 106 G HA3 -0.375 3.586 3.960 0.001 0.000 0.218 106 G C 1.355 176.189 174.900 -0.109 0.000 1.180 106 G CA 1.517 46.678 45.100 0.101 0.000 0.774 106 G HN 0.256 nan 8.290 nan 0.000 0.562 107 N N 0.996 119.659 118.700 -0.061 0.000 2.149 107 N HA -0.101 4.640 4.740 0.001 0.000 0.188 107 N C 2.270 177.709 175.510 -0.118 0.000 1.019 107 N CA 1.525 54.537 53.050 -0.064 0.000 0.857 107 N CB -0.316 38.161 38.487 -0.017 0.000 0.997 107 N HN 0.444 nan 8.380 nan 0.000 0.426 108 S N -1.360 114.234 115.700 -0.177 0.000 2.614 108 S HA 0.265 4.736 4.470 0.001 0.000 0.230 108 S C 0.613 175.028 174.600 -0.308 0.000 0.952 108 S CA -0.302 57.790 58.200 -0.180 0.000 0.949 108 S CB -0.075 63.057 63.200 -0.113 0.000 0.786 108 S HN 0.231 nan 8.310 nan 0.000 0.478 109 N N -0.399 118.019 118.700 -0.470 0.000 2.008 109 N HA 0.225 4.966 4.740 0.001 0.000 0.228 109 N C -1.188 174.074 175.510 -0.414 0.000 1.375 109 N CA 0.018 52.715 53.050 -0.589 0.000 0.856 109 N CB 1.617 39.312 38.487 -1.321 0.000 1.096 109 N HN 0.150 nan 8.380 nan 0.000 0.489 110 V N 1.808 121.543 119.914 -0.298 0.000 2.409 110 V HA 0.497 4.617 4.120 0.001 0.000 0.291 110 V C -0.173 175.871 176.094 -0.084 0.000 1.020 110 V CA -0.605 61.610 62.300 -0.141 0.000 0.848 110 V CB 1.589 33.370 31.823 -0.070 0.000 0.990 110 V HN 0.098 nan 8.190 nan 0.000 0.430 111 R N 2.415 122.880 120.500 -0.057 0.000 2.856 111 R HA 0.819 5.160 4.340 0.001 0.000 0.258 111 R C 0.081 176.368 176.300 -0.021 0.000 1.066 111 R CA -0.678 55.400 56.100 -0.037 0.000 1.045 111 R CB 1.422 31.701 30.300 -0.035 0.000 1.178 111 R HN 0.803 nan 8.270 nan 0.000 0.499 112 A N 0.504 123.316 122.820 -0.015 0.000 2.587 112 A HA 0.318 4.638 4.320 0.001 0.000 0.235 112 A C 1.247 178.826 177.584 -0.009 0.000 1.044 112 A CA 1.215 53.247 52.037 -0.009 0.000 0.754 112 A CB -0.841 18.155 19.000 -0.006 0.000 0.968 112 A HN 0.936 nan 8.150 nan 0.000 0.509 113 G N 1.995 110.790 108.800 -0.008 0.000 2.253 113 G HA2 -0.220 3.741 3.960 0.001 0.000 0.251 113 G HA3 -0.220 3.741 3.960 0.001 0.000 0.251 113 G C 0.116 175.010 174.900 -0.012 0.000 0.998 113 G CA 0.533 45.628 45.100 -0.009 0.000 0.621 113 G HN 0.840 nan 8.290 nan 0.000 0.524 114 D N 0.764 121.156 120.400 -0.013 0.000 2.433 114 D HA 0.535 5.176 4.640 0.001 0.000 0.255 114 D C 0.702 176.987 176.300 -0.026 0.000 1.226 114 D CA 0.529 54.520 54.000 -0.015 0.000 1.015 114 D CB 0.691 41.482 40.800 -0.015 0.000 1.091 114 D HN 0.722 nan 8.370 nan 0.000 0.527 115 N N -1.395 117.281 118.700 -0.039 0.000 2.357 115 N HA 0.631 5.372 4.740 0.001 0.000 0.284 115 N C -1.469 173.985 175.510 -0.093 0.000 1.236 115 N CA -0.675 52.334 53.050 -0.069 0.000 0.774 115 N CB 1.665 40.095 38.487 -0.094 0.000 1.534 115 N HN 0.274 nan 8.380 nan 0.000 0.478 116 I N 0.405 120.898 120.570 -0.128 0.000 2.647 116 I HA 0.462 4.633 4.170 0.001 0.000 0.295 116 I C -0.939 175.030 176.117 -0.248 0.000 1.078 116 I CA -0.906 60.280 61.300 -0.190 0.000 1.048 116 I CB 2.030 39.912 38.000 -0.196 0.000 1.239 116 I HN 0.472 nan 8.210 nan 0.000 0.421 117 I N 6.232 126.608 120.570 -0.323 0.000 2.465 117 I HA 0.507 4.678 4.170 0.001 0.000 0.291 117 I C -0.233 175.722 176.117 -0.270 0.000 1.014 117 I CA -0.533 60.578 61.300 -0.315 0.000 1.093 117 I CB 1.760 39.480 38.000 -0.467 0.000 1.267 117 I HN 0.466 nan 8.210 nan 0.000 0.431 118 I N 1.966 122.426 120.570 -0.183 0.000 3.522 118 I HA 0.797 4.968 4.170 0.001 0.000 0.292 118 I C -0.177 175.896 176.117 -0.074 0.000 1.147 118 I CA -0.626 60.604 61.300 -0.116 0.000 1.032 118 I CB 2.100 40.077 38.000 -0.039 0.000 1.337 118 I HN 0.559 nan 8.210 nan 0.000 0.496 119 S N -0.418 115.262 115.700 -0.033 0.000 2.677 119 S HA 0.317 4.788 4.470 0.001 0.000 0.304 119 S C 0.259 174.845 174.600 -0.023 0.000 1.108 119 S CA -0.565 57.614 58.200 -0.036 0.000 0.944 119 S CB 1.775 64.958 63.200 -0.028 0.000 1.127 119 S HN 0.838 nan 8.310 nan 0.000 0.511 120 Q N 0.140 119.907 119.800 -0.055 0.000 2.435 120 Q HA 0.072 4.413 4.340 0.001 0.000 0.207 120 Q C 1.565 177.545 176.000 -0.033 0.000 0.956 120 Q CA 1.010 56.780 55.803 -0.056 0.000 0.917 120 Q CB -0.361 28.300 28.738 -0.129 0.000 0.997 120 Q HN 0.886 nan 8.270 nan 0.000 0.497 121 M N -1.036 118.552 119.600 -0.020 0.000 2.428 121 M HA 0.276 4.757 4.480 0.001 0.000 0.239 121 M C -0.428 175.908 176.300 0.059 0.000 1.121 121 M CA -0.107 55.206 55.300 0.021 0.000 1.019 121 M CB 0.388 33.002 32.600 0.024 0.000 1.485 121 M HN -0.203 nan 8.290 nan 0.000 0.484 122 E N 2.017 122.260 120.200 0.071 0.000 2.418 122 E HA -0.005 4.346 4.350 0.001 0.000 0.261 122 E C -0.360 176.326 176.600 0.143 0.000 1.070 122 E CA 0.171 56.642 56.400 0.119 0.000 0.931 122 E CB 0.440 30.223 29.700 0.139 0.000 0.954 122 E HN 0.298 nan 8.360 nan 0.000 0.439 123 H N 1.591 120.693 119.070 0.054 0.000 2.679 123 H HA 0.024 4.581 4.556 0.001 0.000 0.369 123 H C 0.924 176.305 175.328 0.087 0.000 1.178 123 H CA 0.571 56.630 56.048 0.017 0.000 1.419 123 H CB 0.509 30.285 29.762 0.024 0.000 1.458 123 H HN 0.576 nan 8.280 nan 0.000 0.605 124 H N 2.350 121.403 119.070 -0.028 0.000 2.457 124 H HA -0.125 4.432 4.556 0.002 0.000 0.297 124 H C 1.942 177.383 175.328 0.188 0.000 1.092 124 H CA 0.859 56.947 56.048 0.068 0.000 1.309 124 H CB 0.344 30.085 29.762 -0.035 0.000 1.382 124 H HN 0.685 nan 8.280 nan 0.000 0.535 125 A N 1.152 124.285 122.820 0.522 0.000 1.972 125 A HA -0.184 4.137 4.320 0.001 0.000 0.219 125 A C 1.777 179.408 177.584 0.079 0.000 1.169 125 A CA 1.554 53.711 52.037 0.200 0.000 0.635 125 A CB -0.119 18.907 19.000 0.044 0.000 0.810 125 A HN 0.274 nan 8.150 nan 0.000 0.446 126 N N -0.909 117.902 118.700 0.185 0.000 2.453 126 N HA 0.411 5.152 4.740 0.001 0.000 0.270 126 N C 0.367 176.076 175.510 0.331 0.000 1.195 126 N CA 0.113 53.307 53.050 0.239 0.000 0.902 126 N CB 0.001 38.635 38.487 0.246 0.000 1.186 126 N HN 0.510 nan 8.380 nan 0.000 0.510 127 I N -2.349 118.345 120.570 0.206 0.000 3.557 127 I HA 0.016 4.187 4.170 0.001 0.000 0.259 127 I C 1.541 177.719 176.117 0.103 0.000 1.108 127 I CA 0.068 61.497 61.300 0.214 0.000 1.536 127 I CB -0.118 37.984 38.000 0.169 0.000 1.727 127 I HN -0.173 nan 8.210 nan 0.000 0.408 128 V N 2.707 122.629 119.914 0.012 0.000 2.252 128 V HA -0.180 3.941 4.120 0.001 0.000 0.249 128 V C -0.654 175.369 176.094 -0.119 0.000 1.056 128 V CA 2.534 64.807 62.300 -0.045 0.000 1.022 128 V CB -1.976 29.823 31.823 -0.039 0.000 0.641 128 V HN 0.270 nan 8.190 nan 0.000 0.445 129 P HA -0.157 nan 4.420 nan 0.000 0.215 129 P C 1.344 178.407 177.300 -0.395 0.000 1.153 129 P CA 1.701 64.531 63.100 -0.451 0.000 0.853 129 P CB -0.144 31.076 31.700 -0.799 0.000 0.788 130 W N -0.080 121.200 121.300 -0.034 0.000 2.418 130 W HA -0.058 4.603 4.660 0.001 0.000 0.292 130 W C 2.574 179.078 176.519 -0.025 0.000 1.213 130 W CA 0.197 57.524 57.345 -0.030 0.000 1.283 130 W CB -0.980 28.462 29.460 -0.028 0.000 1.119 130 W HN 0.004 nan 8.180 nan 0.000 0.542 131 Q N 0.298 120.192 119.800 0.157 0.000 2.061 131 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 131 Q C 2.175 178.201 176.000 0.044 0.000 0.984 131 Q CA 1.977 57.827 55.803 0.078 0.000 0.846 131 Q CB -0.540 28.217 28.738 0.032 0.000 0.902 131 Q HN 0.401 nan 8.270 nan 0.000 0.421 132 M N 0.046 119.651 119.600 0.008 0.000 2.159 132 M HA -0.165 4.316 4.480 0.001 0.000 0.263 132 M C 2.188 178.498 176.300 0.017 0.000 1.063 132 M CA 1.008 56.306 55.300 -0.003 0.000 1.110 132 M CB -0.301 32.279 32.600 -0.034 0.000 1.374 132 M HN 0.217 nan 8.290 nan 0.000 0.411 133 L N 0.077 121.323 121.223 0.039 0.000 2.046 133 L HA -0.159 4.182 4.340 0.001 0.000 0.208 133 L C 2.282 179.193 176.870 0.069 0.000 1.077 133 L CA 1.886 56.767 54.840 0.069 0.000 0.747 133 L CB -0.719 41.432 42.059 0.154 0.000 0.896 133 L HN 0.316 nan 8.230 nan 0.000 0.432 134 C N -0.070 119.281 119.300 0.084 0.000 2.432 134 C HA -0.100 4.361 4.460 0.001 0.000 0.277 134 C C 3.033 178.042 174.990 0.031 0.000 1.249 134 C CA 0.672 59.723 59.018 0.055 0.000 1.725 134 C CB -1.721 26.051 27.740 0.054 0.000 2.028 134 C HN 0.748 nan 8.230 nan 0.000 0.477 135 A N 0.876 123.712 122.820 0.027 0.000 1.883 135 A HA -0.198 4.122 4.320 0.001 0.000 0.217 135 A C 2.236 179.829 177.584 0.014 0.000 1.186 135 A CA 1.578 53.624 52.037 0.016 0.000 0.624 135 A CB -0.543 18.463 19.000 0.011 0.000 0.822 135 A HN 0.682 nan 8.150 nan 0.000 0.444 136 R N -0.637 119.873 120.500 0.017 0.000 2.073 136 R HA -0.112 4.229 4.340 0.001 0.000 0.234 136 R C 1.960 178.267 176.300 0.012 0.000 1.134 136 R CA 1.895 58.005 56.100 0.015 0.000 0.952 136 R CB -0.625 29.686 30.300 0.017 0.000 0.850 136 R HN 0.641 nan 8.270 nan 0.000 0.433 137 V N -2.988 116.934 119.914 0.012 0.000 3.660 137 V HA 0.415 4.536 4.120 0.001 0.000 0.276 137 V C 0.870 176.965 176.094 0.002 0.000 1.317 137 V CA 0.586 62.888 62.300 0.004 0.000 1.097 137 V CB 0.369 32.191 31.823 -0.002 0.000 0.863 137 V HN 0.472 nan 8.190 nan 0.000 0.438 138 G N 0.186 108.990 108.800 0.006 0.000 2.204 138 G HA2 0.096 4.057 3.960 0.001 0.000 0.244 138 G HA3 0.096 4.057 3.960 0.001 0.000 0.244 138 G C 0.131 175.031 174.900 -0.000 0.000 1.062 138 G CA 0.328 45.429 45.100 0.002 0.000 0.798 138 G HN 1.647 nan 8.290 nan 0.000 0.496 139 A N -0.774 122.049 122.820 0.004 0.000 2.313 139 A HA 0.896 5.217 4.320 0.001 0.000 0.323 139 A C 0.121 177.704 177.584 -0.002 0.000 1.133 139 A CA -0.133 51.904 52.037 -0.001 0.000 0.847 139 A CB 1.322 20.323 19.000 0.003 0.000 1.308 139 A HN 0.590 nan 8.150 nan 0.000 0.475 140 E N 0.227 120.418 120.200 -0.015 0.000 2.183 140 E HA 0.468 4.819 4.350 0.001 0.000 0.271 140 E C -1.817 174.761 176.600 -0.036 0.000 0.919 140 E CA -0.689 55.697 56.400 -0.023 0.000 0.781 140 E CB 1.324 31.004 29.700 -0.033 0.000 1.140 140 E HN 0.461 nan 8.360 nan 0.000 0.402 141 L N 5.205 126.412 121.223 -0.026 0.000 2.255 141 L HA 0.387 4.728 4.340 0.001 0.000 0.289 141 L C -0.653 176.182 176.870 -0.058 0.000 1.046 141 L CA -0.004 54.815 54.840 -0.034 0.000 0.816 141 L CB 0.490 42.555 42.059 0.011 0.000 1.197 141 L HN 0.526 nan 8.230 nan 0.000 0.427 142 R N 3.036 123.475 120.500 -0.102 0.000 2.720 142 R HA 0.831 5.172 4.340 0.001 0.000 0.272 142 R C -1.260 174.971 176.300 -0.115 0.000 0.991 142 R CA -0.934 55.099 56.100 -0.111 0.000 1.010 142 R CB 2.138 32.344 30.300 -0.157 0.000 1.141 142 R HN 0.408 nan 8.270 nan 0.000 0.494 143 V N 3.232 123.090 119.914 -0.092 0.000 2.588 143 V HA 0.378 4.499 4.120 0.001 0.000 0.304 143 V C -0.060 175.985 176.094 -0.081 0.000 1.042 143 V CA -0.845 61.407 62.300 -0.080 0.000 0.877 143 V CB 1.914 33.708 31.823 -0.049 0.000 0.996 143 V HN 0.604 nan 8.190 nan 0.000 0.425 144 I N 6.748 127.269 120.570 -0.082 0.000 2.436 144 I HA 0.251 4.422 4.170 0.001 0.000 0.289 144 I C -2.115 173.955 176.117 -0.079 0.000 1.083 144 I CA -1.430 59.830 61.300 -0.068 0.000 1.372 144 I CB 0.885 38.855 38.000 -0.050 0.000 1.408 144 I HN 0.402 nan 8.210 nan 0.000 0.516 145 P HA 0.215 nan 4.420 nan 0.000 0.272 145 P C -0.492 176.690 177.300 -0.196 0.000 1.240 145 P CA -0.306 62.721 63.100 -0.122 0.000 0.791 145 P CB 0.717 32.377 31.700 -0.068 0.000 0.978 146 L N 1.208 122.192 121.223 -0.400 0.000 2.387 146 L HA 0.368 4.709 4.340 0.001 0.000 0.266 146 L C 0.716 177.384 176.870 -0.337 0.000 1.059 146 L CA -0.545 53.988 54.840 -0.512 0.000 0.801 146 L CB 0.775 42.128 42.059 -1.177 0.000 1.223 146 L HN 0.365 nan 8.230 nan 0.000 0.456 147 N N 0.648 119.254 118.700 -0.158 0.000 2.443 147 N HA 0.286 5.027 4.740 0.001 0.000 0.293 147 N C -1.990 173.602 175.510 0.136 0.000 1.159 147 N CA -1.212 51.852 53.050 0.022 0.000 0.904 147 N CB 1.473 39.985 38.487 0.041 0.000 1.214 147 N HN 0.276 nan 8.380 nan 0.000 0.513 148 P HA -0.240 nan 4.420 nan 0.000 0.218 148 P C 0.431 177.967 177.300 0.393 0.000 1.154 148 P CA 1.363 64.676 63.100 0.355 0.000 0.872 148 P CB 0.030 31.858 31.700 0.213 0.000 0.790 149 D N -1.752 118.786 120.400 0.232 0.000 2.378 149 D HA -0.001 4.640 4.640 0.001 0.000 0.227 149 D C 1.336 177.753 176.300 0.196 0.000 1.012 149 D CA 0.934 55.042 54.000 0.180 0.000 0.905 149 D CB -1.136 39.726 40.800 0.103 0.000 0.895 149 D HN 0.285 nan 8.370 nan 0.000 0.532 150 G N -0.082 108.867 108.800 0.248 0.000 2.157 150 G HA2 -0.247 3.714 3.960 0.001 0.000 0.248 150 G HA3 -0.247 3.714 3.960 0.001 0.000 0.248 150 G C 0.384 175.335 174.900 0.085 0.000 0.979 150 G CA 0.550 45.774 45.100 0.206 0.000 0.650 150 G HN 0.837 nan 8.290 nan 0.000 0.529 151 T N -0.794 113.790 114.554 0.051 0.000 2.902 151 T HA 0.727 5.078 4.350 0.001 0.000 0.283 151 T C 0.581 175.268 174.700 -0.021 0.000 1.009 151 T CA -0.951 61.161 62.100 0.021 0.000 1.051 151 T CB 2.028 70.913 68.868 0.028 0.000 0.999 151 T HN 0.513 nan 8.240 nan 0.000 0.474 152 L N 2.265 123.474 121.223 -0.025 0.000 2.456 152 L HA 0.161 4.501 4.340 0.001 0.000 0.272 152 L C 1.054 177.905 176.870 -0.031 0.000 1.189 152 L CA -0.355 54.459 54.840 -0.045 0.000 0.846 152 L CB 0.224 42.271 42.059 -0.021 0.000 1.111 152 L HN 0.693 nan 8.230 nan 0.000 0.475 153 Q N 3.580 123.356 119.800 -0.041 0.000 2.381 153 Q HA 0.101 4.442 4.340 0.001 0.000 0.243 153 Q C 0.823 176.821 176.000 -0.004 0.000 1.154 153 Q CA -0.114 55.678 55.803 -0.018 0.000 0.899 153 Q CB 0.565 29.291 28.738 -0.019 0.000 1.396 153 Q HN 0.617 nan 8.270 nan 0.000 0.485 154 L N 1.542 122.768 121.223 0.005 0.000 2.291 154 L HA -0.162 4.178 4.340 0.001 0.000 0.214 154 L C 1.420 178.304 176.870 0.023 0.000 1.120 154 L CA 0.718 55.569 54.840 0.017 0.000 0.799 154 L CB -0.034 42.033 42.059 0.014 0.000 0.925 154 L HN 0.507 nan 8.230 nan 0.000 0.446 155 E N -0.223 119.988 120.200 0.017 0.000 2.267 155 E HA -0.190 4.161 4.350 0.001 0.000 0.197 155 E C 2.081 178.696 176.600 0.025 0.000 0.998 155 E CA 1.638 58.050 56.400 0.020 0.000 0.830 155 E CB -0.344 29.365 29.700 0.015 0.000 0.751 155 E HN 0.514 nan 8.360 nan 0.000 0.491 156 T N -1.843 112.724 114.554 0.021 0.000 3.118 156 T HA 0.061 4.412 4.350 0.001 0.000 0.260 156 T C 1.722 176.446 174.700 0.040 0.000 1.139 156 T CA 0.120 62.231 62.100 0.019 0.000 1.085 156 T CB -0.207 68.660 68.868 -0.001 0.000 0.934 156 T HN 0.073 nan 8.240 nan 0.000 0.518 157 L N 0.922 122.195 121.223 0.082 0.000 2.012 157 L HA 0.001 4.342 4.340 0.001 0.000 0.210 157 L C -0.318 176.668 176.870 0.193 0.000 1.073 157 L CA 1.363 56.315 54.840 0.186 0.000 0.748 157 L CB -1.993 40.208 42.059 0.237 0.000 0.891 157 L HN 0.218 nan 8.230 nan 0.000 0.431 158 P HA -0.234 nan 4.420 nan 0.000 0.216 158 P C 1.745 179.090 177.300 0.076 0.000 1.154 158 P CA 2.254 65.417 63.100 0.105 0.000 0.865 158 P CB -0.224 31.518 31.700 0.070 0.000 0.789 159 T N -3.445 111.135 114.554 0.044 0.000 3.043 159 T HA 0.036 4.387 4.350 0.001 0.000 0.263 159 T C 1.644 176.329 174.700 -0.025 0.000 1.094 159 T CA 0.612 62.719 62.100 0.012 0.000 1.127 159 T CB -0.774 68.096 68.868 0.003 0.000 0.905 159 T HN -0.010 nan 8.240 nan 0.000 0.490 160 L N -1.300 119.897 121.223 -0.045 0.000 2.253 160 L HA 0.423 4.763 4.340 0.001 0.000 0.205 160 L C 0.529 177.226 176.870 -0.289 0.000 1.078 160 L CA -0.063 54.675 54.840 -0.170 0.000 0.805 160 L CB -0.191 41.733 42.059 -0.224 0.000 0.963 160 L HN 0.162 nan 8.230 nan 0.000 0.459 161 F N 1.525 121.349 119.950 -0.209 0.000 2.456 161 F HA 0.147 4.675 4.527 0.001 0.000 0.358 161 F C 0.415 175.979 175.800 -0.394 0.000 1.095 161 F CA -0.301 57.450 58.000 -0.415 0.000 1.216 161 F CB 0.561 39.123 39.000 -0.730 0.000 1.125 161 F HN 0.160 nan 8.300 nan 0.000 0.549 162 D N 0.567 120.883 120.400 -0.140 0.000 2.921 162 D HA 0.143 4.784 4.640 0.001 0.000 0.329 162 D C 0.139 176.496 176.300 0.094 0.000 1.293 162 D CA -0.659 53.343 54.000 0.003 0.000 0.964 162 D CB 0.207 41.009 40.800 0.004 0.000 1.435 162 D HN 0.254 nan 8.370 nan 0.000 0.548 163 E N -0.279 119.989 120.200 0.112 0.000 2.481 163 E HA 0.009 4.360 4.350 0.001 0.000 0.195 163 E C 0.745 177.393 176.600 0.080 0.000 1.047 163 E CA 0.628 57.102 56.400 0.124 0.000 0.867 163 E CB -0.239 29.523 29.700 0.103 0.000 0.858 163 E HN 0.331 nan 8.360 nan 0.000 0.513 164 K N 0.811 121.237 120.400 0.043 0.000 2.393 164 K HA 0.133 4.453 4.320 0.001 0.000 0.193 164 K C 0.087 176.695 176.600 0.013 0.000 1.026 164 K CA 0.162 56.462 56.287 0.022 0.000 1.064 164 K CB 0.048 32.548 32.500 0.000 0.000 0.833 164 K HN 0.032 nan 8.250 nan 0.000 0.521 165 T N 2.787 117.348 114.554 0.011 0.000 2.784 165 T HA 0.112 4.463 4.350 0.001 0.000 0.291 165 T C 1.188 175.933 174.700 0.076 0.000 0.942 165 T CA 0.052 62.140 62.100 -0.020 0.000 1.161 165 T CB 0.780 69.600 68.868 -0.080 0.000 0.885 165 T HN -0.008 nan 8.240 nan 0.000 0.534 166 R N 1.679 122.223 120.500 0.073 0.000 2.254 166 R HA 0.330 4.671 4.340 0.001 0.000 0.193 166 R C 0.033 176.500 176.300 0.278 0.000 0.929 166 R CA 0.040 56.255 56.100 0.191 0.000 1.038 166 R CB -0.025 30.364 30.300 0.148 0.000 1.009 166 R HN 0.479 nan 8.270 nan 0.000 0.512 167 L N 0.073 121.354 121.223 0.097 0.000 2.506 167 L HA 0.468 4.808 4.340 0.001 0.000 0.257 167 L C -1.948 174.833 176.870 -0.147 0.000 0.964 167 L CA -1.017 53.823 54.840 0.000 0.000 0.836 167 L CB 2.071 44.110 42.059 -0.034 0.000 1.384 167 L HN -0.129 nan 8.230 nan 0.000 0.410 168 L N 4.147 125.303 121.223 -0.113 0.000 2.305 168 L HA 0.939 5.280 4.340 0.001 0.000 0.284 168 L C -0.807 175.934 176.870 -0.214 0.000 1.013 168 L CA -0.045 54.713 54.840 -0.136 0.000 0.819 168 L CB 1.342 43.438 42.059 0.062 0.000 1.227 168 L HN 0.778 nan 8.230 nan 0.000 0.417 169 A N 5.845 128.483 122.820 -0.304 0.000 2.304 169 A HA 0.799 5.120 4.320 0.001 0.000 0.314 169 A C -1.097 176.431 177.584 -0.094 0.000 1.187 169 A CA -0.413 51.473 52.037 -0.252 0.000 0.810 169 A CB 0.761 19.487 19.000 -0.456 0.000 1.183 169 A HN 0.784 nan 8.150 nan 0.000 0.487 170 I N 1.208 121.759 120.570 -0.031 0.000 2.894 170 I HA 0.573 4.744 4.170 0.001 0.000 0.302 170 I C -0.010 176.114 176.117 0.011 0.000 1.188 170 I CA 0.130 61.426 61.300 -0.008 0.000 1.014 170 I CB 2.447 40.435 38.000 -0.019 0.000 1.242 170 I HN 0.551 nan 8.210 nan 0.000 0.430 171 T N 3.387 117.962 114.554 0.034 0.000 2.910 171 T HA 0.238 4.589 4.350 0.001 0.000 0.293 171 T C 0.909 175.663 174.700 0.090 0.000 1.015 171 T CA 0.557 62.690 62.100 0.055 0.000 1.094 171 T CB 0.367 69.279 68.868 0.074 0.000 0.968 171 T HN 0.742 nan 8.240 nan 0.000 0.521 172 H N 2.578 121.645 119.070 -0.005 0.000 2.276 172 H HA 0.234 4.791 4.556 0.001 0.000 0.301 172 H C 0.229 175.594 175.328 0.062 0.000 1.073 172 H CA 0.981 57.055 56.048 0.043 0.000 1.311 172 H CB 0.364 30.160 29.762 0.057 0.000 1.379 172 H HN 0.294 nan 8.280 nan 0.000 0.494 173 V N 0.717 120.760 119.914 0.216 0.000 2.577 173 V HA 0.129 4.250 4.120 0.001 0.000 0.303 173 V C -0.420 175.725 176.094 0.085 0.000 1.042 173 V CA -0.773 61.597 62.300 0.117 0.000 0.872 173 V CB 1.615 33.466 31.823 0.048 0.000 0.998 173 V HN 0.329 nan 8.190 nan 0.000 0.423 174 S N 3.321 119.066 115.700 0.075 0.000 2.564 174 S HA 0.106 4.577 4.470 0.001 0.000 0.278 174 S C 1.303 175.935 174.600 0.053 0.000 1.333 174 S CA -0.131 58.109 58.200 0.067 0.000 1.048 174 S CB 0.466 63.703 63.200 0.062 0.000 0.900 174 S HN 0.932 nan 8.310 nan 0.000 0.505 175 N N 3.883 122.621 118.700 0.063 0.000 2.398 175 N HA -0.025 4.715 4.740 0.001 0.000 0.188 175 N C 0.838 176.332 175.510 -0.026 0.000 1.122 175 N CA 0.522 53.600 53.050 0.048 0.000 0.866 175 N CB -0.007 38.549 38.487 0.115 0.000 0.970 175 N HN 0.382 nan 8.380 nan 0.000 0.462 176 V N 0.124 120.013 119.914 -0.042 0.000 3.029 176 V HA 0.167 4.287 4.120 0.001 0.000 0.230 176 V C 2.140 178.202 176.094 -0.054 0.000 1.254 176 V CA 0.165 62.391 62.300 -0.124 0.000 1.276 176 V CB -0.018 31.752 31.823 -0.087 0.000 1.080 176 V HN 0.037 nan 8.190 nan 0.000 0.495 177 L N 0.799 122.028 121.223 0.010 0.000 2.307 177 L HA 0.386 4.727 4.340 0.001 0.000 0.211 177 L C 1.857 178.743 176.870 0.027 0.000 1.099 177 L CA 1.152 56.016 54.840 0.040 0.000 0.816 177 L CB -0.474 41.637 42.059 0.086 0.000 0.952 177 L HN 0.565 nan 8.230 nan 0.000 0.455 178 G N 0.246 109.057 108.800 0.018 0.000 2.148 178 G HA2 -0.262 3.699 3.960 0.001 0.000 0.254 178 G HA3 -0.262 3.699 3.960 0.001 0.000 0.254 178 G C 0.340 175.252 174.900 0.020 0.000 0.981 178 G CA 0.350 45.451 45.100 0.003 0.000 0.670 178 G HN 0.283 nan 8.290 nan 0.000 0.528 179 T N 0.464 115.043 114.554 0.043 0.000 2.930 179 T HA 0.405 4.756 4.350 0.001 0.000 0.306 179 T C 0.296 175.041 174.700 0.075 0.000 1.045 179 T CA 0.579 62.712 62.100 0.054 0.000 1.134 179 T CB 1.688 70.592 68.868 0.059 0.000 0.961 179 T HN 0.456 nan 8.240 nan 0.000 0.545 180 E N 3.101 123.354 120.200 0.088 0.000 2.113 180 E HA 0.161 4.512 4.350 0.001 0.000 0.273 180 E C -0.386 176.287 176.600 0.122 0.000 0.924 180 E CA -0.846 55.642 56.400 0.147 0.000 0.764 180 E CB 0.449 30.257 29.700 0.179 0.000 1.104 180 E HN 0.440 nan 8.360 nan 0.000 0.406 181 N N 4.822 123.596 118.700 0.123 0.000 2.525 181 N HA 0.141 4.882 4.740 0.001 0.000 0.271 181 N C -2.165 173.369 175.510 0.041 0.000 1.194 181 N CA -1.326 51.762 53.050 0.063 0.000 0.964 181 N CB 0.933 39.444 38.487 0.041 0.000 1.126 181 N HN 0.457 nan 8.380 nan 0.000 0.452 182 P HA 0.119 nan 4.420 nan 0.000 0.237 182 P C 0.849 178.129 177.300 -0.034 0.000 1.788 182 P CA -0.018 63.078 63.100 -0.006 0.000 1.061 182 P CB -0.046 31.652 31.700 -0.004 0.000 1.967 183 L N 1.662 122.846 121.223 -0.064 0.000 2.012 183 L HA -0.219 4.122 4.340 0.001 0.000 0.210 183 L C 2.608 179.426 176.870 -0.088 0.000 1.073 183 L CA 1.983 56.764 54.840 -0.098 0.000 0.748 183 L CB -1.020 40.923 42.059 -0.194 0.000 0.891 183 L HN 0.183 nan 8.230 nan 0.000 0.431 184 A N -0.072 122.703 122.820 -0.075 0.000 1.908 184 A HA -0.235 4.085 4.320 0.001 0.000 0.218 184 A C 2.103 179.646 177.584 -0.069 0.000 1.181 184 A CA 1.908 53.905 52.037 -0.066 0.000 0.627 184 A CB -0.421 18.548 19.000 -0.050 0.000 0.818 184 A HN 0.360 nan 8.150 nan 0.000 0.445 185 E N -0.500 119.664 120.200 -0.060 0.000 2.106 185 E HA -0.081 4.270 4.350 0.001 0.000 0.192 185 E C 2.081 178.631 176.600 -0.083 0.000 0.984 185 E CA 1.331 57.694 56.400 -0.061 0.000 0.806 185 E CB -0.350 29.323 29.700 -0.045 0.000 0.750 185 E HN 0.679 nan 8.360 nan 0.000 0.458 186 M N -0.331 119.222 119.600 -0.079 0.000 2.117 186 M HA -0.108 4.373 4.480 0.001 0.000 0.262 186 M C 2.076 178.286 176.300 -0.149 0.000 1.065 186 M CA 1.282 56.530 55.300 -0.087 0.000 1.114 186 M CB -0.275 32.303 32.600 -0.036 0.000 1.361 186 M HN 0.094 nan 8.290 nan 0.000 0.408 187 I N -0.333 120.136 120.570 -0.170 0.000 2.226 187 I HA -0.257 3.914 4.170 0.001 0.000 0.245 187 I C 2.388 178.302 176.117 -0.337 0.000 1.100 187 I CA 1.242 62.358 61.300 -0.307 0.000 1.374 187 I CB -0.568 37.271 38.000 -0.267 0.000 1.057 187 I HN 0.299 nan 8.210 nan 0.000 0.413 188 T N 1.240 115.695 114.554 -0.165 0.000 2.635 188 T HA -0.235 4.116 4.350 0.001 0.000 0.267 188 T C 1.846 176.475 174.700 -0.119 0.000 1.040 188 T CA 1.728 63.776 62.100 -0.087 0.000 1.156 188 T CB -0.381 68.448 68.868 -0.064 0.000 0.863 188 T HN 0.169 nan 8.240 nan 0.000 0.430 189 L N 1.423 122.535 121.223 -0.185 0.000 1.989 189 L HA 0.010 4.351 4.340 0.001 0.000 0.211 189 L C 2.644 179.296 176.870 -0.363 0.000 1.071 189 L CA 2.185 56.864 54.840 -0.268 0.000 0.749 189 L CB -1.312 40.548 42.059 -0.331 0.000 0.890 189 L HN 0.244 nan 8.230 nan 0.000 0.431 190 A N -1.499 121.053 122.820 -0.447 0.000 1.908 190 A HA -0.288 4.033 4.320 0.001 0.000 0.218 190 A C 2.221 179.817 177.584 0.019 0.000 1.181 190 A CA 2.018 53.871 52.037 -0.306 0.000 0.627 190 A CB -1.190 17.767 19.000 -0.072 0.000 0.818 190 A HN 0.743 nan 8.150 nan 0.000 0.445 191 H N -1.024 118.015 119.070 -0.050 0.000 2.457 191 H HA -0.091 4.465 4.556 0.001 0.000 0.294 191 H C 2.254 177.553 175.328 -0.048 0.000 1.064 191 H CA 1.082 57.115 56.048 -0.025 0.000 1.330 191 H CB 0.084 29.820 29.762 -0.043 0.000 1.395 191 H HN 0.636 nan 8.280 nan 0.000 0.541 192 Q N -0.227 119.575 119.800 0.004 0.000 2.226 192 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 192 Q C 0.959 176.822 176.000 -0.229 0.000 0.975 192 Q CA 1.129 56.844 55.803 -0.147 0.000 0.866 192 Q CB 0.134 28.715 28.738 -0.261 0.000 0.915 192 Q HN 0.680 nan 8.270 nan 0.000 0.440 193 H N -1.513 117.558 119.070 0.000 0.000 2.526 193 H HA 0.201 4.758 4.556 0.001 0.000 0.274 193 H C 0.964 176.352 175.328 0.099 0.000 0.999 193 H CA 0.442 56.528 56.048 0.064 0.000 1.157 193 H CB 0.636 30.485 29.762 0.144 0.000 1.407 193 H HN 0.391 nan 8.280 nan 0.000 0.568 194 G N 0.197 109.099 108.800 0.170 0.000 2.155 194 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 194 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 194 G C 0.381 175.420 174.900 0.231 0.000 0.983 194 G CA 0.208 45.406 45.100 0.163 0.000 0.676 194 G HN 0.667 nan 8.290 nan 0.000 0.528 195 A N -0.163 122.832 122.820 0.291 0.000 2.310 195 A HA 0.727 5.048 4.320 0.001 0.000 0.299 195 A C 0.561 178.320 177.584 0.292 0.000 1.147 195 A CA -0.324 51.894 52.037 0.301 0.000 0.818 195 A CB 0.789 20.007 19.000 0.363 0.000 1.096 195 A HN 0.177 nan 8.150 nan 0.000 0.495 196 K N 0.492 121.035 120.400 0.238 0.000 2.107 196 K HA 0.564 4.885 4.320 0.001 0.000 0.251 196 K C -0.634 175.991 176.600 0.041 0.000 1.012 196 K CA -0.477 55.883 56.287 0.122 0.000 0.920 196 K CB 1.253 33.723 32.500 -0.050 0.000 1.033 196 K HN 0.350 nan 8.250 nan 0.000 0.478 197 V N 2.168 122.078 119.914 -0.007 0.000 2.531 197 V HA 0.359 4.480 4.120 0.001 0.000 0.301 197 V C -0.490 175.670 176.094 0.110 0.000 1.034 197 V CA -1.009 61.284 62.300 -0.012 0.000 0.865 197 V CB 1.707 33.474 31.823 -0.093 0.000 0.995 197 V HN 0.592 nan 8.190 nan 0.000 0.424 198 L N 5.891 127.176 121.223 0.104 0.000 2.282 198 L HA 0.724 5.065 4.340 0.001 0.000 0.288 198 L C -0.775 176.134 176.870 0.066 0.000 1.033 198 L CA -0.280 54.675 54.840 0.192 0.000 0.807 198 L CB 1.556 43.664 42.059 0.082 0.000 1.209 198 L HN 0.469 nan 8.230 nan 0.000 0.423 199 V N 4.103 124.049 119.914 0.054 0.000 2.370 199 V HA 0.229 4.350 4.120 0.001 0.000 0.279 199 V C -0.374 175.576 176.094 -0.239 0.000 1.029 199 V CA -0.563 61.682 62.300 -0.092 0.000 0.870 199 V CB 1.420 33.185 31.823 -0.096 0.000 0.984 199 V HN 0.721 nan 8.190 nan 0.000 0.451 200 D N 4.377 124.692 120.400 -0.142 0.000 2.365 200 D HA 0.284 4.925 4.640 0.001 0.000 0.237 200 D C 0.762 176.946 176.300 -0.195 0.000 1.190 200 D CA -0.136 53.784 54.000 -0.134 0.000 0.867 200 D CB 1.342 42.130 40.800 -0.020 0.000 1.050 200 D HN 0.640 nan 8.370 nan 0.000 0.491 201 G N 2.684 111.272 108.800 -0.353 0.000 4.098 201 G HA2 0.373 4.334 3.960 0.001 0.000 0.300 201 G HA3 0.373 4.334 3.960 0.001 0.000 0.300 201 G C 1.082 175.987 174.900 0.008 0.000 1.187 201 G CA 0.158 45.160 45.100 -0.163 0.000 0.964 201 G HN 0.547 nan 8.290 nan 0.000 0.559 202 A N 0.191 123.007 122.820 -0.007 0.000 2.019 202 A HA -0.032 4.289 4.320 0.001 0.000 0.219 202 A C 1.971 179.522 177.584 -0.056 0.000 1.164 202 A CA 1.052 53.087 52.037 -0.004 0.000 0.644 202 A CB 0.072 19.030 19.000 -0.069 0.000 0.805 202 A HN 0.350 nan 8.150 nan 0.000 0.449 203 Q N -1.667 118.099 119.800 -0.056 0.000 2.172 203 Q HA 0.443 4.784 4.340 0.001 0.000 0.217 203 Q C 1.224 177.166 176.000 -0.096 0.000 0.832 203 Q CA 0.676 56.443 55.803 -0.060 0.000 1.010 203 Q CB 0.652 29.403 28.738 0.022 0.000 1.133 203 Q HN 0.624 nan 8.270 nan 0.000 0.489 204 A N 0.296 122.995 122.820 -0.200 0.000 1.984 204 A HA 0.031 4.352 4.320 0.001 0.000 0.203 204 A C 1.873 179.188 177.584 -0.448 0.000 1.292 204 A CA 0.755 52.542 52.037 -0.415 0.000 0.782 204 A CB -0.272 18.302 19.000 -0.709 0.000 0.924 204 A HN 0.175 nan 8.150 nan 0.000 0.475 205 V N -0.878 118.853 119.914 -0.306 0.000 3.026 205 V HA -0.151 3.970 4.120 0.001 0.000 0.265 205 V C 1.908 177.900 176.094 -0.170 0.000 1.121 205 V CA 1.877 64.017 62.300 -0.267 0.000 1.142 205 V CB -1.062 30.505 31.823 -0.428 0.000 0.730 205 V HN 0.659 nan 8.190 nan 0.000 0.503 206 M N -1.201 118.213 119.600 -0.309 0.000 2.382 206 M HA 0.237 4.718 4.480 0.001 0.000 0.247 206 M C 1.486 177.639 176.300 -0.246 0.000 1.104 206 M CA 1.214 56.376 55.300 -0.230 0.000 1.030 206 M CB -0.907 31.476 32.600 -0.362 0.000 1.424 206 M HN 0.397 nan 8.290 nan 0.000 0.486 207 H N 0.674 119.655 119.070 -0.149 0.000 2.604 207 H HA 0.285 4.842 4.556 0.001 0.000 0.273 207 H C -0.136 175.149 175.328 -0.072 0.000 0.971 207 H CA 1.076 57.041 56.048 -0.137 0.000 1.249 207 H CB 0.197 29.835 29.762 -0.206 0.000 1.449 207 H HN 0.707 nan 8.280 nan 0.000 0.512 208 H N -3.326 115.762 119.070 0.030 0.000 2.967 208 H HA 0.455 5.012 4.556 0.001 0.000 0.318 208 H C -3.190 172.072 175.328 -0.110 0.000 1.375 208 H CA -2.259 53.767 56.048 -0.036 0.000 1.132 208 H CB 0.233 29.975 29.762 -0.033 0.000 1.848 208 H HN -0.254 nan 8.280 nan 0.000 0.524 209 P HA 0.211 nan 4.420 nan 0.000 0.267 209 P C -0.727 176.572 177.300 -0.001 0.000 1.200 209 P CA -0.291 62.762 63.100 -0.079 0.000 0.772 209 P CB 0.686 32.328 31.700 -0.096 0.000 0.855 210 V N 2.725 122.529 119.914 -0.183 0.000 2.656 210 V HA 0.404 4.524 4.120 0.001 0.000 0.307 210 V C -0.695 175.260 176.094 -0.232 0.000 1.051 210 V CA -0.210 62.009 62.300 -0.134 0.000 0.893 210 V CB 2.126 33.812 31.823 -0.229 0.000 0.999 210 V HN 0.515 nan 8.190 nan 0.000 0.426 211 D N 2.993 123.283 120.400 -0.183 0.000 2.402 211 D HA 0.237 4.878 4.640 0.001 0.000 0.252 211 D C 0.661 176.824 176.300 -0.229 0.000 1.294 211 D CA -0.276 53.598 54.000 -0.210 0.000 0.948 211 D CB 2.009 42.725 40.800 -0.140 0.000 1.202 211 D HN 0.331 nan 8.370 nan 0.000 0.561 212 V N 2.010 121.712 119.914 -0.354 0.000 2.626 212 V HA -0.181 3.940 4.120 0.001 0.000 0.252 212 V C 1.756 177.724 176.094 -0.210 0.000 1.067 212 V CA 1.309 63.380 62.300 -0.381 0.000 1.081 212 V CB -0.633 30.701 31.823 -0.814 0.000 0.686 212 V HN 0.436 nan 8.190 nan 0.000 0.468 213 Q N 0.826 120.523 119.800 -0.171 0.000 2.083 213 Q HA 0.097 4.438 4.340 0.001 0.000 0.198 213 Q C 2.493 178.458 176.000 -0.058 0.000 0.969 213 Q CA 1.585 57.339 55.803 -0.082 0.000 0.838 213 Q CB -0.370 28.328 28.738 -0.067 0.000 0.900 213 Q HN 0.745 nan 8.270 nan 0.000 0.436 214 A N 0.736 123.512 122.820 -0.072 0.000 1.930 214 A HA -0.106 4.215 4.320 0.001 0.000 0.217 214 A C 2.018 179.576 177.584 -0.044 0.000 1.175 214 A CA 0.846 52.851 52.037 -0.053 0.000 0.627 214 A CB -0.500 18.464 19.000 -0.061 0.000 0.815 214 A HN 0.258 nan 8.150 nan 0.000 0.443 215 L N -1.614 119.576 121.223 -0.054 0.000 2.056 215 L HA -0.157 4.184 4.340 0.001 0.000 0.207 215 L C 1.269 178.134 176.870 -0.009 0.000 1.078 215 L CA 1.477 56.294 54.840 -0.039 0.000 0.749 215 L CB -0.346 41.692 42.059 -0.035 0.000 0.901 215 L HN 0.517 nan 8.230 nan 0.000 0.433 216 D N -1.125 119.285 120.400 0.016 0.000 3.090 216 D HA -0.170 4.471 4.640 0.001 0.000 0.215 216 D C 0.343 176.716 176.300 0.122 0.000 1.140 216 D CA 0.646 54.694 54.000 0.080 0.000 0.937 216 D CB -1.372 39.488 40.800 0.100 0.000 1.108 216 D HN 0.489 nan 8.370 nan 0.000 0.420 217 C N -0.845 118.508 119.300 0.089 0.000 2.679 217 C HA 0.308 4.769 4.460 0.001 0.000 0.417 217 C C 1.832 176.884 174.990 0.103 0.000 1.302 217 C CA -0.218 58.859 59.018 0.100 0.000 1.973 217 C CB 0.732 28.589 27.740 0.195 0.000 2.715 217 C HN 0.249 nan 8.230 nan 0.000 0.628 218 D N 0.618 120.967 120.400 -0.084 0.000 2.240 218 D HA 0.107 4.748 4.640 0.001 0.000 0.206 218 D C -0.057 175.772 176.300 -0.785 0.000 0.963 218 D CA 1.422 55.126 54.000 -0.494 0.000 0.863 218 D CB 0.118 40.457 40.800 -0.769 0.000 0.973 218 D HN 0.655 nan 8.370 nan 0.000 0.501 219 F N -0.365 119.568 119.950 -0.029 0.000 2.556 219 F HA 0.428 4.956 4.527 0.001 0.000 0.314 219 F C -0.720 175.210 175.800 0.217 0.000 1.106 219 F CA -1.295 56.691 58.000 -0.023 0.000 0.911 219 F CB 1.553 40.469 39.000 -0.140 0.000 1.190 219 F HN -0.284 nan 8.300 nan 0.000 0.448 220 Y N 2.664 123.191 120.300 0.379 0.000 2.421 220 Y HA 0.726 5.277 4.550 0.001 0.000 0.339 220 Y C -1.361 174.711 175.900 0.287 0.000 0.996 220 Y CA -1.316 56.985 58.100 0.335 0.000 1.046 220 Y CB 1.845 40.507 38.460 0.336 0.000 1.226 220 Y HN 0.537 nan 8.280 nan 0.000 0.445 221 V N 3.579 123.565 119.914 0.120 0.000 2.962 221 V HA 0.899 5.020 4.120 0.001 0.000 0.313 221 V C -1.281 174.948 176.094 0.225 0.000 1.099 221 V CA -1.138 61.244 62.300 0.135 0.000 0.971 221 V CB 1.888 33.712 31.823 0.003 0.000 1.028 221 V HN 0.835 nan 8.190 nan 0.000 0.430 222 F N -0.111 119.883 119.950 0.074 0.000 2.741 222 F HA 0.892 5.420 4.527 0.001 0.000 0.311 222 F C -0.697 175.121 175.800 0.030 0.000 1.149 222 F CA -0.820 57.205 58.000 0.042 0.000 0.930 222 F CB 0.993 40.063 39.000 0.117 0.000 1.312 222 F HN 0.505 nan 8.300 nan 0.000 0.450 223 S N -0.038 115.732 115.700 0.117 0.000 2.578 223 S HA 0.582 5.052 4.470 0.001 0.000 0.301 223 S C 0.710 175.349 174.600 0.065 0.000 1.091 223 S CA -0.278 57.933 58.200 0.019 0.000 1.032 223 S CB 1.551 64.750 63.200 -0.001 0.000 1.064 223 S HN 1.156 nan 8.310 nan 0.000 0.508 224 G N 0.770 109.612 108.800 0.070 0.000 2.396 224 G HA2 -0.160 3.801 3.960 0.001 0.000 0.214 224 G HA3 -0.160 3.801 3.960 0.001 0.000 0.214 224 G C 1.068 175.984 174.900 0.027 0.000 1.166 224 G CA 0.828 45.978 45.100 0.082 0.000 0.793 224 G HN 0.968 nan 8.290 nan 0.000 0.533 225 H N 0.013 119.104 119.070 0.035 0.000 2.489 225 H HA 0.145 4.701 4.556 0.001 0.000 0.295 225 H C 2.093 177.416 175.328 -0.009 0.000 1.082 225 H CA 1.402 57.467 56.048 0.028 0.000 1.295 225 H CB -0.045 29.741 29.762 0.040 0.000 1.380 225 H HN 0.322 nan 8.280 nan 0.000 0.548 226 K N -0.040 120.002 120.400 -0.597 0.000 2.365 226 K HA 0.076 4.397 4.320 0.001 0.000 0.197 226 K C 0.274 176.595 176.600 -0.465 0.000 1.042 226 K CA 0.203 56.229 56.287 -0.435 0.000 0.987 226 K CB 0.407 32.662 32.500 -0.409 0.000 0.779 226 K HN 0.214 nan 8.250 nan 0.000 0.484 227 L N 0.735 121.768 121.223 -0.316 0.000 3.084 227 L HA 0.148 4.489 4.340 0.001 0.000 0.238 227 L C -1.026 175.797 176.870 -0.078 0.000 1.327 227 L CA -0.251 54.428 54.840 -0.269 0.000 1.094 227 L CB -0.787 41.238 42.059 -0.057 0.000 1.477 227 L HN 0.183 nan 8.230 nan 0.000 0.514 228 Y N -1.622 118.748 120.300 0.118 0.000 4.324 228 Y HA -0.230 4.321 4.550 0.001 0.000 0.224 228 Y C 1.108 177.069 175.900 0.103 0.000 1.113 228 Y CA 0.710 58.921 58.100 0.186 0.000 1.887 228 Y CB -2.109 36.510 38.460 0.265 0.000 1.602 228 Y HN 0.425 nan 8.280 nan 0.000 0.654 229 G N -1.026 107.853 108.800 0.132 0.000 2.932 229 G HA2 0.742 4.702 3.960 0.001 0.000 0.283 229 G HA3 0.742 4.702 3.960 0.001 0.000 0.283 229 G C -2.587 172.377 174.900 0.107 0.000 1.336 229 G CA -1.617 43.543 45.100 0.101 0.000 1.056 229 G HN -0.047 nan 8.290 nan 0.000 0.522 230 P HA 0.187 nan 4.420 nan 0.000 0.274 230 P C 0.349 177.721 177.300 0.119 0.000 1.260 230 P CA 0.019 63.168 63.100 0.083 0.000 0.793 230 P CB 0.415 32.145 31.700 0.050 0.000 1.048 231 T N -5.171 109.436 114.554 0.089 0.000 2.874 231 T HA 0.506 4.857 4.350 0.001 0.000 0.281 231 T C 1.006 175.734 174.700 0.046 0.000 0.994 231 T CA 0.135 62.267 62.100 0.053 0.000 1.015 231 T CB 0.195 69.046 68.868 -0.028 0.000 1.028 231 T HN 0.815 nan 8.240 nan 0.000 0.523 232 G N 0.046 108.866 108.800 0.034 0.000 2.137 232 G HA2 -0.081 3.880 3.960 0.001 0.000 0.237 232 G HA3 -0.081 3.880 3.960 0.001 0.000 0.237 232 G C -0.326 174.605 174.900 0.053 0.000 1.002 232 G CA 0.173 45.295 45.100 0.038 0.000 0.702 232 G HN 1.125 nan 8.290 nan 0.000 0.515 233 I N -0.385 120.230 120.570 0.074 0.000 2.743 233 I HA 0.749 4.920 4.170 0.001 0.000 0.292 233 I C 0.016 176.174 176.117 0.067 0.000 1.343 233 I CA 0.214 61.554 61.300 0.067 0.000 1.038 233 I CB 1.775 39.796 38.000 0.036 0.000 1.311 233 I HN 0.817 nan 8.210 nan 0.000 0.426 234 G N 6.594 115.419 108.800 0.043 0.000 2.645 234 G HA2 0.684 4.645 3.960 0.001 0.000 0.292 234 G HA3 0.684 4.645 3.960 0.001 0.000 0.292 234 G C -2.081 172.726 174.900 -0.155 0.000 1.415 234 G CA -0.532 44.512 45.100 -0.093 0.000 0.785 234 G HN 0.371 nan 8.290 nan 0.000 0.483 235 I N 0.476 120.765 120.570 -0.469 0.000 2.582 235 I HA 0.470 4.641 4.170 0.001 0.000 0.292 235 I C -1.151 174.795 176.117 -0.284 0.000 1.066 235 I CA -0.772 60.263 61.300 -0.443 0.000 1.053 235 I CB 1.624 39.171 38.000 -0.755 0.000 1.241 235 I HN 0.473 nan 8.210 nan 0.000 0.421 236 L N 8.139 129.281 121.223 -0.136 0.000 2.319 236 L HA 0.487 4.828 4.340 0.001 0.000 0.281 236 L C -1.399 175.478 176.870 0.011 0.000 1.005 236 L CA -0.399 54.418 54.840 -0.038 0.000 0.828 236 L CB 1.347 43.359 42.059 -0.078 0.000 1.227 236 L HN 0.465 nan 8.230 nan 0.000 0.415 237 Y N 5.654 125.977 120.300 0.039 0.000 2.341 237 Y HA 0.733 5.284 4.550 0.002 0.000 0.340 237 Y C -1.288 174.630 175.900 0.030 0.000 0.997 237 Y CA -0.677 57.442 58.100 0.032 0.000 1.149 237 Y CB 1.287 39.815 38.460 0.113 0.000 1.171 237 Y HN 0.439 nan 8.280 nan 0.000 0.494 238 V N 6.582 125.985 119.914 -0.851 0.000 2.656 238 V HA 0.309 4.430 4.120 0.001 0.000 0.307 238 V C -0.439 175.083 176.094 -0.953 0.000 1.051 238 V CA -1.606 60.224 62.300 -0.784 0.000 0.893 238 V CB 1.789 33.388 31.823 -0.373 0.000 0.999 238 V HN 0.695 nan 8.190 nan 0.000 0.426 239 K N 2.381 122.294 120.400 -0.810 0.000 2.511 239 K HA -0.043 4.278 4.320 0.001 0.000 0.280 239 K C 1.342 177.783 176.600 -0.264 0.000 1.008 239 K CA 0.345 56.380 56.287 -0.420 0.000 1.050 239 K CB 0.694 33.026 32.500 -0.279 0.000 0.889 239 K HN 0.854 nan 8.250 nan 0.000 0.484 240 E N 2.980 123.092 120.200 -0.147 0.000 2.136 240 E HA -0.320 4.031 4.350 0.001 0.000 0.202 240 E C 1.617 178.189 176.600 -0.046 0.000 1.019 240 E CA 1.833 58.187 56.400 -0.077 0.000 0.819 240 E CB 0.051 29.736 29.700 -0.025 0.000 0.739 240 E HN 0.733 nan 8.360 nan 0.000 0.458 241 A N 0.619 123.411 122.820 -0.047 0.000 1.930 241 A HA -0.107 4.213 4.320 0.001 0.000 0.217 241 A C 2.196 179.781 177.584 0.001 0.000 1.175 241 A CA 1.199 53.228 52.037 -0.013 0.000 0.627 241 A CB -0.496 18.494 19.000 -0.017 0.000 0.815 241 A HN 0.301 nan 8.150 nan 0.000 0.443 242 L N -1.249 119.945 121.223 -0.049 0.000 2.044 242 L HA -0.104 4.237 4.340 0.001 0.000 0.205 242 L C 2.476 179.383 176.870 0.060 0.000 1.075 242 L CA 0.794 55.645 54.840 0.017 0.000 0.747 242 L CB -0.673 41.315 42.059 -0.119 0.000 0.903 242 L HN 0.357 nan 8.230 nan 0.000 0.435 243 L N 0.110 121.315 121.223 -0.029 0.000 2.079 243 L HA -0.251 4.090 4.340 0.001 0.000 0.210 243 L C 2.588 179.554 176.870 0.159 0.000 1.081 243 L CA 1.808 56.644 54.840 -0.008 0.000 0.752 243 L CB -0.627 41.365 42.059 -0.112 0.000 0.896 243 L HN 0.277 nan 8.230 nan 0.000 0.433 244 Q N -1.063 118.807 119.800 0.117 0.000 2.291 244 Q HA -0.151 4.190 4.340 0.001 0.000 0.205 244 Q C 1.396 177.496 176.000 0.167 0.000 0.970 244 Q CA 1.120 57.011 55.803 0.147 0.000 0.876 244 Q CB 0.079 28.877 28.738 0.100 0.000 0.935 244 Q HN 0.540 nan 8.270 nan 0.000 0.455 245 E N -0.374 119.928 120.200 0.171 0.000 2.452 245 E HA 0.094 4.445 4.350 0.001 0.000 0.197 245 E C 0.230 176.957 176.600 0.211 0.000 1.022 245 E CA 0.110 56.612 56.400 0.169 0.000 0.890 245 E CB 0.236 30.024 29.700 0.147 0.000 0.918 245 E HN 0.370 nan 8.360 nan 0.000 0.496 246 M N 3.387 123.165 119.600 0.296 0.000 2.239 246 M HA 0.087 4.567 4.480 0.001 0.000 0.348 246 M C -2.083 174.401 176.300 0.308 0.000 1.239 246 M CA -1.180 54.331 55.300 0.351 0.000 1.114 246 M CB 0.516 33.362 32.600 0.409 0.000 1.641 246 M HN -0.208 nan 8.290 nan 0.000 0.453 247 P HA 0.311 nan 4.420 nan 0.000 0.276 247 P C -2.808 174.440 177.300 -0.085 0.000 1.252 247 P CA -1.444 61.665 63.100 0.014 0.000 0.802 247 P CB -0.278 31.450 31.700 0.046 0.000 1.035 248 P HA -0.025 nan 4.420 nan 0.000 0.272 248 P C -0.068 177.178 177.300 -0.089 0.000 1.230 248 P CA 0.105 62.885 63.100 -0.535 0.000 0.788 248 P CB 0.577 31.601 31.700 -1.126 0.000 0.949 249 W N 2.365 123.586 121.300 -0.131 0.000 3.305 249 W HA 0.184 4.845 4.660 0.001 0.000 0.252 249 W C 0.249 176.718 176.519 -0.082 0.000 0.929 249 W CA 0.751 58.068 57.345 -0.046 0.000 2.186 249 W CB -0.433 29.054 29.460 0.046 0.000 1.174 249 W HN 0.261 nan 8.180 nan 0.000 0.589 250 E N 0.328 120.414 120.200 -0.190 0.000 2.343 250 E HA 0.436 4.787 4.350 0.001 0.000 0.269 250 E C -0.020 176.454 176.600 -0.211 0.000 1.047 250 E CA 0.019 56.206 56.400 -0.354 0.000 0.874 250 E CB 0.995 30.492 29.700 -0.338 0.000 1.033 250 E HN 0.130 nan 8.360 nan 0.000 0.409 251 G N 0.157 108.859 108.800 -0.163 0.000 2.489 251 G HA2 0.714 4.675 3.960 0.001 0.000 0.327 251 G HA3 0.714 4.675 3.960 0.001 0.000 0.327 251 G C -0.253 174.634 174.900 -0.022 0.000 1.189 251 G CA 0.050 45.103 45.100 -0.078 0.000 0.962 251 G HN 0.691 nan 8.290 nan 0.000 0.486 252 G N -1.329 107.494 108.800 0.037 0.000 2.334 252 G HA2 0.514 4.475 3.960 0.001 0.000 0.249 252 G HA3 0.514 4.475 3.960 0.001 0.000 0.249 252 G C 0.233 175.150 174.900 0.030 0.000 1.327 252 G CA 0.163 45.281 45.100 0.030 0.000 0.979 252 G HN 1.502 nan 8.290 nan 0.000 0.471 253 G N -1.030 107.771 108.800 0.000 0.000 2.491 253 G HA2 0.488 4.449 3.960 0.001 0.000 0.238 253 G HA3 0.488 4.449 3.960 0.001 0.000 0.238 253 G C 1.190 176.031 174.900 -0.098 0.000 1.277 253 G CA 1.807 46.879 45.100 -0.047 0.000 0.851 253 G HN 2.285 nan 8.290 nan 0.000 0.573 254 S N 0.172 115.776 115.700 -0.159 0.000 2.450 254 S HA -0.308 4.163 4.470 0.001 0.000 0.248 254 S C 1.670 176.264 174.600 -0.010 0.000 1.240 254 S CA 2.588 60.672 58.200 -0.194 0.000 1.532 254 S CB -1.332 61.595 63.200 -0.455 0.000 1.941 254 S HN 1.469 nan 8.310 nan 0.000 0.623 255 M N 0.589 120.218 119.600 0.047 0.000 2.428 255 M HA 0.486 4.967 4.480 0.001 0.000 0.239 255 M C 0.278 176.696 176.300 0.196 0.000 1.121 255 M CA 0.074 55.433 55.300 0.099 0.000 1.019 255 M CB -0.382 32.233 32.600 0.025 0.000 1.485 255 M HN 0.439 nan 8.290 nan 0.000 0.484 256 I N -2.282 118.395 120.570 0.178 0.000 2.822 256 I HA 0.926 5.097 4.170 0.001 0.000 0.312 256 I C 0.787 176.962 176.117 0.097 0.000 1.011 256 I CA -0.441 60.989 61.300 0.217 0.000 1.105 256 I CB 1.442 39.524 38.000 0.136 0.000 1.291 256 I HN 0.005 nan 8.210 nan 0.000 0.474 257 A N 2.056 124.905 122.820 0.048 0.000 1.944 257 A HA 0.412 4.733 4.320 0.001 0.000 0.207 257 A C 1.029 178.594 177.584 -0.031 0.000 1.265 257 A CA 1.178 53.219 52.037 0.008 0.000 0.712 257 A CB -0.536 18.468 19.000 0.006 0.000 0.915 257 A HN 0.906 nan 8.150 nan 0.000 0.470 258 T N -3.078 111.431 114.554 -0.074 0.000 2.909 258 T HA 0.646 4.996 4.350 0.001 0.000 0.299 258 T C -1.233 173.401 174.700 -0.109 0.000 1.073 258 T CA -0.654 61.397 62.100 -0.081 0.000 0.999 258 T CB 1.813 70.630 68.868 -0.085 0.000 1.098 258 T HN 0.313 nan 8.240 nan 0.000 0.477 259 V N 1.848 121.716 119.914 -0.078 0.000 2.577 259 V HA 0.776 4.896 4.120 0.001 0.000 0.303 259 V C -0.378 175.678 176.094 -0.063 0.000 1.042 259 V CA -0.606 61.648 62.300 -0.076 0.000 0.872 259 V CB 1.795 33.596 31.823 -0.038 0.000 0.998 259 V HN 1.154 nan 8.190 nan 0.000 0.423 260 S N 3.970 119.628 115.700 -0.070 0.000 2.536 260 S HA 0.639 5.110 4.470 0.001 0.000 0.287 260 S C 0.273 174.846 174.600 -0.044 0.000 1.101 260 S CA -0.632 57.536 58.200 -0.053 0.000 0.950 260 S CB 1.723 64.888 63.200 -0.059 0.000 1.056 260 S HN 0.619 nan 8.310 nan 0.000 0.481 261 L N 3.386 124.591 121.223 -0.030 0.000 2.592 261 L HA 0.187 4.528 4.340 0.001 0.000 0.227 261 L C 1.631 178.488 176.870 -0.022 0.000 1.127 261 L CA 0.518 55.345 54.840 -0.022 0.000 0.884 261 L CB 0.011 42.061 42.059 -0.015 0.000 1.065 261 L HN 0.809 nan 8.230 nan 0.000 0.457 262 S N -2.713 112.972 115.700 -0.026 0.000 2.691 262 S HA 0.105 4.575 4.470 0.001 0.000 0.258 262 S C 1.200 175.782 174.600 -0.031 0.000 1.078 262 S CA -0.427 57.758 58.200 -0.024 0.000 1.000 262 S CB 0.356 63.544 63.200 -0.020 0.000 0.942 262 S HN 0.149 nan 8.310 nan 0.000 0.521 263 E N 1.925 122.100 120.200 -0.041 0.000 2.501 263 E HA 0.440 4.791 4.350 0.001 0.000 0.201 263 E C 1.102 177.659 176.600 -0.071 0.000 1.016 263 E CA 0.489 56.858 56.400 -0.050 0.000 0.920 263 E CB 0.370 30.039 29.700 -0.051 0.000 1.023 263 E HN 0.698 nan 8.360 nan 0.000 0.474 264 G N 0.703 109.458 108.800 -0.075 0.000 2.760 264 G HA2 -0.211 3.750 3.960 0.001 0.000 0.246 264 G HA3 -0.211 3.750 3.960 0.001 0.000 0.246 264 G C -0.285 174.515 174.900 -0.167 0.000 1.359 264 G CA -0.324 44.712 45.100 -0.107 0.000 0.861 264 G HN 0.092 nan 8.290 nan 0.000 0.541 265 T N 0.770 115.159 114.554 -0.275 0.000 2.885 265 T HA 0.808 5.159 4.350 0.001 0.000 0.285 265 T C 0.479 174.753 174.700 -0.710 0.000 1.019 265 T CA 0.361 62.200 62.100 -0.434 0.000 1.010 265 T CB 1.646 70.252 68.868 -0.437 0.000 1.022 265 T HN 1.432 nan 8.240 nan 0.000 0.466 266 T N -0.421 113.759 114.554 -0.623 0.000 2.932 266 T HA 0.719 5.070 4.350 0.001 0.000 0.289 266 T C -0.939 173.453 174.700 -0.513 0.000 1.039 266 T CA -1.004 60.717 62.100 -0.632 0.000 1.024 266 T CB 1.160 69.858 68.868 -0.283 0.000 1.090 266 T HN 0.647 nan 8.240 nan 0.000 0.496 267 W N 0.128 121.421 121.300 -0.011 0.000 2.578 267 W HA 0.599 5.260 4.660 0.001 0.000 0.353 267 W C 0.934 177.452 176.519 -0.002 0.000 1.088 267 W CA -1.033 56.300 57.345 -0.020 0.000 1.235 267 W CB 1.525 30.958 29.460 -0.045 0.000 1.362 267 W HN 0.749 nan 8.180 nan 0.000 0.592 268 T N 0.837 115.561 114.554 0.283 0.000 2.852 268 T HA 0.352 4.703 4.350 0.001 0.000 0.281 268 T C -0.065 174.765 174.700 0.218 0.000 0.993 268 T CA -0.640 61.580 62.100 0.200 0.000 0.933 268 T CB 0.366 69.341 68.868 0.178 0.000 1.187 268 T HN 0.292 nan 8.240 nan 0.000 0.559 269 K N 0.948 121.511 120.400 0.271 0.000 2.090 269 K HA 0.753 5.074 4.320 0.001 0.000 0.250 269 K C 0.097 176.883 176.600 0.311 0.000 1.004 269 K CA -0.665 55.796 56.287 0.289 0.000 0.919 269 K CB -0.262 32.425 32.500 0.312 0.000 1.045 269 K HN 0.629 nan 8.250 nan 0.000 0.471 270 A N 1.747 124.695 122.820 0.214 0.000 2.455 270 A HA 0.125 4.446 4.320 0.001 0.000 0.244 270 A C -1.107 176.370 177.584 -0.178 0.000 1.099 270 A CA -0.581 51.557 52.037 0.168 0.000 0.786 270 A CB -0.836 18.313 19.000 0.249 0.000 1.051 270 A HN 0.822 nan 8.150 nan 0.000 0.508 271 P HA -0.177 nan 4.420 nan 0.000 0.220 271 P C 1.034 178.240 177.300 -0.158 0.000 1.144 271 P CA 1.446 64.344 63.100 -0.337 0.000 0.800 271 P CB -0.122 31.246 31.700 -0.552 0.000 0.772 272 W N 0.609 122.011 121.300 0.171 0.000 2.392 272 W HA -0.013 4.647 4.660 0.001 0.000 0.279 272 W C 2.467 179.009 176.519 0.039 0.000 1.225 272 W CA 0.735 58.154 57.345 0.125 0.000 1.233 272 W CB -1.313 28.209 29.460 0.104 0.000 1.122 272 W HN 0.105 nan 8.180 nan 0.000 0.561 273 R N 0.753 121.296 120.500 0.071 0.000 2.170 273 R HA -0.194 4.147 4.340 0.001 0.000 0.242 273 R C 1.519 177.507 176.300 -0.521 0.000 1.145 273 R CA 1.649 57.582 56.100 -0.279 0.000 0.984 273 R CB -0.744 29.234 30.300 -0.537 0.000 0.869 273 R HN 0.056 nan 8.270 nan 0.000 0.455 274 F N 0.264 120.238 119.950 0.040 0.000 2.693 274 F HA 0.271 4.799 4.527 0.001 0.000 0.303 274 F C -0.204 175.647 175.800 0.084 0.000 1.097 274 F CA -0.065 57.963 58.000 0.047 0.000 1.330 274 F CB 0.466 39.491 39.000 0.042 0.000 1.067 274 F HN -0.093 nan 8.300 nan 0.000 0.565 275 E N 1.170 121.490 120.200 0.201 0.000 2.207 275 E HA 0.577 4.928 4.350 0.001 0.000 0.250 275 E C -0.617 176.074 176.600 0.152 0.000 0.890 275 E CA -0.499 56.028 56.400 0.212 0.000 0.749 275 E CB 1.425 31.295 29.700 0.284 0.000 1.193 275 E HN 0.107 nan 8.360 nan 0.000 0.423 276 A N 2.940 125.817 122.820 0.095 0.000 2.292 276 A HA 0.819 5.139 4.320 0.001 0.000 0.319 276 A C 0.601 178.230 177.584 0.075 0.000 1.206 276 A CA 0.238 52.306 52.037 0.051 0.000 0.835 276 A CB 0.746 19.739 19.000 -0.011 0.000 1.164 276 A HN 0.725 nan 8.150 nan 0.000 0.505 277 G N 1.162 110.007 108.800 0.075 0.000 2.828 277 G HA2 -0.003 3.958 3.960 0.001 0.000 0.463 277 G HA3 -0.003 3.958 3.960 0.001 0.000 0.463 277 G C 0.007 175.084 174.900 0.294 0.000 1.394 277 G CA -0.400 44.779 45.100 0.131 0.000 0.862 277 G HN 1.456 nan 8.290 nan 0.000 0.540 278 T N 3.219 117.943 114.554 0.283 0.000 2.905 278 T HA 0.406 4.757 4.350 0.001 0.000 0.299 278 T C -1.416 173.378 174.700 0.157 0.000 1.024 278 T CA 0.571 62.813 62.100 0.236 0.000 1.151 278 T CB 0.544 69.501 68.868 0.147 0.000 0.987 278 T HN 0.630 nan 8.240 nan 0.000 0.535 279 P HA 0.228 nan 4.420 nan 0.000 0.276 279 P C -0.054 177.268 177.300 0.037 0.000 1.261 279 P CA -0.762 62.378 63.100 0.067 0.000 0.800 279 P CB 0.430 32.132 31.700 0.004 0.000 1.066 280 N N 0.208 118.911 118.700 0.005 0.000 2.895 280 N HA 0.011 4.752 4.740 0.001 0.000 0.277 280 N C 0.452 175.945 175.510 -0.028 0.000 1.185 280 N CA 0.334 53.398 53.050 0.024 0.000 1.106 280 N CB -0.763 37.736 38.487 0.019 0.000 1.422 280 N HN 0.168 nan 8.380 nan 0.000 0.521 281 T N 0.328 114.900 114.554 0.031 0.000 2.665 281 T HA -0.132 4.218 4.350 0.001 0.000 0.268 281 T C 1.827 176.510 174.700 -0.028 0.000 1.035 281 T CA 1.725 63.818 62.100 -0.012 0.000 1.151 281 T CB -0.551 68.415 68.868 0.163 0.000 0.862 281 T HN 0.579 nan 8.240 nan 0.000 0.438 282 G N 1.010 109.897 108.800 0.145 0.000 2.440 282 G HA2 -0.073 3.888 3.960 0.001 0.000 0.218 282 G HA3 -0.073 3.888 3.960 0.001 0.000 0.218 282 G C 1.743 176.592 174.900 -0.085 0.000 1.154 282 G CA 0.966 46.041 45.100 -0.041 0.000 0.767 282 G HN 0.585 nan 8.290 nan 0.000 0.552 283 G N 0.870 109.650 108.800 -0.032 0.000 2.422 283 G HA2 -0.137 3.823 3.960 0.001 0.000 0.218 283 G HA3 -0.137 3.823 3.960 0.001 0.000 0.218 283 G C 1.767 176.600 174.900 -0.111 0.000 1.146 283 G CA 0.727 45.801 45.100 -0.044 0.000 0.769 283 G HN 0.451 nan 8.290 nan 0.000 0.547 284 I N 0.773 121.211 120.570 -0.220 0.000 2.226 284 I HA -0.157 4.014 4.170 0.001 0.000 0.245 284 I C 2.499 178.481 176.117 -0.225 0.000 1.100 284 I CA 0.570 61.677 61.300 -0.321 0.000 1.374 284 I CB -0.140 37.501 38.000 -0.600 0.000 1.057 284 I HN 0.073 nan 8.210 nan 0.000 0.413 285 I N 0.919 121.322 120.570 -0.279 0.000 2.226 285 I HA -0.187 3.984 4.170 0.001 0.000 0.245 285 I C 2.696 178.730 176.117 -0.138 0.000 1.100 285 I CA 1.800 62.939 61.300 -0.268 0.000 1.374 285 I CB -2.055 35.672 38.000 -0.455 0.000 1.057 285 I HN 0.230 nan 8.210 nan 0.000 0.413 286 G N 0.835 109.570 108.800 -0.109 0.000 2.402 286 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 286 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 286 G C 1.743 176.630 174.900 -0.022 0.000 1.162 286 G CA 0.600 45.669 45.100 -0.052 0.000 0.777 286 G HN 0.337 nan 8.290 nan 0.000 0.539 287 L N 1.697 122.908 121.223 -0.019 0.000 2.046 287 L HA 0.140 4.480 4.340 0.001 0.000 0.208 287 L C 2.730 179.608 176.870 0.013 0.000 1.077 287 L CA 2.350 57.201 54.840 0.017 0.000 0.747 287 L CB -1.008 41.078 42.059 0.046 0.000 0.896 287 L HN 0.153 nan 8.230 nan 0.000 0.432 288 G N -1.008 107.793 108.800 0.002 0.000 2.418 288 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 288 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 288 G C 1.614 176.524 174.900 0.016 0.000 1.158 288 G CA 0.902 46.009 45.100 0.012 0.000 0.771 288 G HN 0.659 nan 8.290 nan 0.000 0.545 289 A N 1.320 124.144 122.820 0.007 0.000 1.883 289 A HA 0.190 4.510 4.320 0.001 0.000 0.217 289 A C 2.863 180.490 177.584 0.071 0.000 1.186 289 A CA 2.503 54.558 52.037 0.030 0.000 0.624 289 A CB -0.975 18.026 19.000 0.002 0.000 0.822 289 A HN 0.876 nan 8.150 nan 0.000 0.444 290 A N -0.179 122.674 122.820 0.055 0.000 1.892 290 A HA -0.128 4.193 4.320 0.001 0.000 0.218 290 A C 2.193 179.838 177.584 0.103 0.000 1.188 290 A CA 1.718 53.818 52.037 0.105 0.000 0.631 290 A CB -0.746 18.314 19.000 0.099 0.000 0.822 290 A HN 0.504 nan 8.150 nan 0.000 0.447 291 L N -0.826 120.386 121.223 -0.018 0.000 2.046 291 L HA -0.224 4.116 4.340 0.001 0.000 0.208 291 L C 2.584 179.486 176.870 0.053 0.000 1.077 291 L CA 1.804 56.557 54.840 -0.145 0.000 0.747 291 L CB -0.693 41.212 42.059 -0.256 0.000 0.896 291 L HN 0.470 nan 8.230 nan 0.000 0.432 292 E N -0.843 119.409 120.200 0.087 0.000 2.106 292 E HA -0.256 4.094 4.350 0.001 0.000 0.192 292 E C 2.034 178.708 176.600 0.123 0.000 0.984 292 E CA 1.311 57.774 56.400 0.105 0.000 0.806 292 E CB -0.213 29.537 29.700 0.083 0.000 0.750 292 E HN 0.453 nan 8.360 nan 0.000 0.458 293 Y N 1.085 121.406 120.300 0.036 0.000 2.181 293 Y HA -0.225 4.326 4.550 0.001 0.000 0.288 293 Y C 2.104 178.046 175.900 0.069 0.000 1.146 293 Y CA 1.089 59.209 58.100 0.034 0.000 1.164 293 Y CB -0.012 38.453 38.460 0.009 0.000 0.982 293 Y HN -0.178 nan 8.280 nan 0.000 0.515 294 V N -0.947 119.094 119.914 0.212 0.000 2.358 294 V HA -0.260 3.861 4.120 0.001 0.000 0.246 294 V C 2.351 178.525 176.094 0.133 0.000 1.047 294 V CA 2.055 64.465 62.300 0.182 0.000 1.035 294 V CB -0.782 31.241 31.823 0.333 0.000 0.658 294 V HN 0.357 nan 8.190 nan 0.000 0.452 295 S N 0.135 115.947 115.700 0.187 0.000 2.419 295 S HA -0.112 4.358 4.470 0.001 0.000 0.233 295 S C 2.122 176.743 174.600 0.036 0.000 1.016 295 S CA 1.296 59.581 58.200 0.142 0.000 0.974 295 S CB -0.310 62.999 63.200 0.182 0.000 0.786 295 S HN 0.651 nan 8.310 nan 0.000 0.492 296 A N 1.020 123.826 122.820 -0.024 0.000 1.970 296 A HA 0.170 4.490 4.320 0.001 0.000 0.216 296 A C 2.013 179.532 177.584 -0.109 0.000 1.170 296 A CA 0.664 52.655 52.037 -0.077 0.000 0.645 296 A CB -0.442 18.485 19.000 -0.120 0.000 0.816 296 A HN 0.438 nan 8.150 nan 0.000 0.447 297 L N -1.024 120.109 121.223 -0.150 0.000 2.056 297 L HA 0.132 4.473 4.340 0.001 0.000 0.207 297 L C 1.242 178.131 176.870 0.030 0.000 1.078 297 L CA 0.871 55.664 54.840 -0.078 0.000 0.749 297 L CB -0.661 41.377 42.059 -0.036 0.000 0.901 297 L HN 0.599 nan 8.230 nan 0.000 0.433 298 G N -0.831 107.988 108.800 0.032 0.000 3.434 298 G HA2 -0.157 3.804 3.960 0.001 0.000 0.686 298 G HA3 -0.157 3.804 3.960 0.001 0.000 0.686 298 G C 0.048 174.975 174.900 0.046 0.000 1.099 298 G CA -0.587 44.535 45.100 0.036 0.000 0.931 298 G HN 0.057 nan 8.290 nan 0.000 0.520 299 L N 1.414 122.652 121.223 0.024 0.000 2.083 299 L HA -0.101 4.239 4.340 0.001 0.000 0.209 299 L C 2.664 179.547 176.870 0.023 0.000 1.083 299 L CA 1.484 56.340 54.840 0.026 0.000 0.752 299 L CB -0.193 41.854 42.059 -0.020 0.000 0.899 299 L HN 0.655 nan 8.230 nan 0.000 0.433 300 N N 0.138 118.844 118.700 0.009 0.000 2.331 300 N HA -0.128 4.613 4.740 0.001 0.000 0.180 300 N C 1.408 176.921 175.510 0.005 0.000 1.019 300 N CA 1.188 54.240 53.050 0.004 0.000 0.881 300 N CB -0.392 38.091 38.487 -0.007 0.000 0.972 300 N HN 0.522 nan 8.380 nan 0.000 0.435 301 N N 0.656 119.370 118.700 0.024 0.000 2.300 301 N HA 0.085 4.826 4.740 0.001 0.000 0.179 301 N C 1.766 177.210 175.510 -0.111 0.000 1.016 301 N CA 0.445 53.515 53.050 0.034 0.000 0.876 301 N CB 0.109 38.689 38.487 0.156 0.000 0.979 301 N HN 0.164 nan 8.380 nan 0.000 0.432 302 I N 1.148 121.652 120.570 -0.110 0.000 2.202 302 I HA -0.233 3.938 4.170 0.001 0.000 0.242 302 I C 2.474 178.505 176.117 -0.144 0.000 1.091 302 I CA 0.856 62.015 61.300 -0.235 0.000 1.368 302 I CB -0.359 37.623 38.000 -0.031 0.000 1.058 302 I HN 0.164 nan 8.210 nan 0.000 0.410 303 A N 0.198 122.992 122.820 -0.044 0.000 1.908 303 A HA -0.294 4.027 4.320 0.001 0.000 0.218 303 A C 2.328 179.865 177.584 -0.078 0.000 1.181 303 A CA 2.120 54.145 52.037 -0.021 0.000 0.627 303 A CB -0.704 18.310 19.000 0.024 0.000 0.818 303 A HN 0.518 nan 8.150 nan 0.000 0.445 304 E N -1.708 118.448 120.200 -0.074 0.000 2.051 304 E HA -0.234 4.117 4.350 0.001 0.000 0.192 304 E C 1.888 178.430 176.600 -0.096 0.000 0.991 304 E CA 1.463 57.821 56.400 -0.070 0.000 0.799 304 E CB -0.316 29.369 29.700 -0.025 0.000 0.748 304 E HN 0.728 nan 8.360 nan 0.000 0.449 305 Y N 1.601 121.727 120.300 -0.289 0.000 2.181 305 Y HA -0.157 4.394 4.550 0.001 0.000 0.288 305 Y C 1.948 177.707 175.900 -0.235 0.000 1.146 305 Y CA 1.998 59.909 58.100 -0.316 0.000 1.164 305 Y CB -0.038 37.950 38.460 -0.786 0.000 0.982 305 Y HN 0.062 nan 8.280 nan 0.000 0.515 306 E N -0.453 119.601 120.200 -0.242 0.000 2.077 306 E HA -0.302 4.048 4.350 0.001 0.000 0.193 306 E C 2.119 178.529 176.600 -0.318 0.000 0.989 306 E CA 1.307 57.556 56.400 -0.253 0.000 0.800 306 E CB -0.183 29.454 29.700 -0.105 0.000 0.746 306 E HN 0.419 nan 8.360 nan 0.000 0.452 307 Q N 1.394 121.018 119.800 -0.294 0.000 2.124 307 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 307 Q C 1.736 177.457 176.000 -0.465 0.000 0.977 307 Q CA 1.614 57.189 55.803 -0.379 0.000 0.850 307 Q CB -0.304 28.260 28.738 -0.291 0.000 0.901 307 Q HN 0.175 nan 8.270 nan 0.000 0.429 308 N N -0.434 118.075 118.700 -0.319 0.000 2.270 308 N HA -0.132 4.609 4.740 0.001 0.000 0.181 308 N C 1.672 177.053 175.510 -0.215 0.000 1.016 308 N CA 1.011 53.944 53.050 -0.195 0.000 0.870 308 N CB -0.089 38.315 38.487 -0.137 0.000 0.979 308 N HN 0.360 nan 8.380 nan 0.000 0.431 309 L N 1.018 121.989 121.223 -0.420 0.000 2.056 309 L HA -0.020 4.321 4.340 0.001 0.000 0.207 309 L C 2.470 179.208 176.870 -0.219 0.000 1.078 309 L CA 1.353 55.932 54.840 -0.436 0.000 0.749 309 L CB -0.829 40.897 42.059 -0.554 0.000 0.901 309 L HN 0.141 nan 8.230 nan 0.000 0.433 310 M N -1.140 118.322 119.600 -0.230 0.000 2.117 310 M HA -0.202 4.279 4.480 0.001 0.000 0.262 310 M C 2.194 178.474 176.300 -0.033 0.000 1.065 310 M CA 1.762 56.966 55.300 -0.159 0.000 1.114 310 M CB -0.666 31.798 32.600 -0.227 0.000 1.361 310 M HN 0.331 nan 8.290 nan 0.000 0.408 311 H N -1.564 117.461 119.070 -0.075 0.000 2.389 311 H HA -0.124 4.433 4.556 0.001 0.000 0.299 311 H C 1.897 177.210 175.328 -0.025 0.000 1.081 311 H CA 1.932 57.953 56.048 -0.046 0.000 1.345 311 H CB -0.985 28.762 29.762 -0.025 0.000 1.393 311 H HN 0.587 nan 8.280 nan 0.000 0.520 312 Y N 1.144 121.442 120.300 -0.004 0.000 2.114 312 Y HA -0.153 4.398 4.550 0.001 0.000 0.284 312 Y C 2.621 178.479 175.900 -0.070 0.000 1.143 312 Y CA 1.548 59.622 58.100 -0.042 0.000 1.135 312 Y CB -0.592 37.786 38.460 -0.137 0.000 0.980 312 Y HN 0.139 nan 8.280 nan 0.000 0.499 313 A N 0.601 123.342 122.820 -0.130 0.000 1.892 313 A HA -0.207 4.114 4.320 0.001 0.000 0.218 313 A C 2.342 179.800 177.584 -0.211 0.000 1.188 313 A CA 2.081 53.996 52.037 -0.203 0.000 0.631 313 A CB -1.276 17.666 19.000 -0.097 0.000 0.822 313 A HN 0.578 nan 8.150 nan 0.000 0.447 314 L N -0.572 120.577 121.223 -0.125 0.000 2.083 314 L HA -0.164 4.177 4.340 0.001 0.000 0.209 314 L C 2.971 179.751 176.870 -0.149 0.000 1.083 314 L CA 1.540 56.314 54.840 -0.110 0.000 0.752 314 L CB -0.435 41.600 42.059 -0.040 0.000 0.899 314 L HN 0.574 nan 8.230 nan 0.000 0.433 315 S N -0.758 114.840 115.700 -0.170 0.000 2.355 315 S HA -0.183 4.288 4.470 0.001 0.000 0.222 315 S C 2.002 176.462 174.600 -0.233 0.000 1.031 315 S CA 0.966 59.058 58.200 -0.180 0.000 0.993 315 S CB -0.032 63.080 63.200 -0.147 0.000 0.859 315 S HN 0.381 nan 8.310 nan 0.000 0.453 316 Q N 0.728 120.315 119.800 -0.354 0.000 2.167 316 Q HA 0.069 4.409 4.340 0.001 0.000 0.202 316 Q C 2.251 178.118 176.000 -0.221 0.000 0.970 316 Q CA 0.910 56.523 55.803 -0.317 0.000 0.855 316 Q CB -0.580 27.884 28.738 -0.456 0.000 0.911 316 Q HN 0.558 nan 8.270 nan 0.000 0.438 317 L N 0.637 121.726 121.223 -0.224 0.000 2.362 317 L HA -0.138 4.203 4.340 0.001 0.000 0.219 317 L C 2.083 178.850 176.870 -0.171 0.000 1.134 317 L CA 0.578 55.294 54.840 -0.207 0.000 0.807 317 L CB -0.210 41.710 42.059 -0.232 0.000 0.927 317 L HN 0.219 nan 8.230 nan 0.000 0.447 318 E N -0.126 119.984 120.200 -0.151 0.000 2.209 318 E HA -0.189 4.162 4.350 0.001 0.000 0.196 318 E C 1.723 178.260 176.600 -0.104 0.000 0.993 318 E CA 1.385 57.713 56.400 -0.120 0.000 0.819 318 E CB 0.102 29.737 29.700 -0.108 0.000 0.745 318 E HN 0.460 nan 8.360 nan 0.000 0.477 319 S N -0.542 115.095 115.700 -0.105 0.000 2.622 319 S HA 0.170 4.641 4.470 0.001 0.000 0.236 319 S C 0.178 174.731 174.600 -0.078 0.000 0.956 319 S CA -0.593 57.559 58.200 -0.080 0.000 0.971 319 S CB 0.489 63.647 63.200 -0.070 0.000 0.782 319 S HN -0.125 nan 8.310 nan 0.000 0.468 320 V N 3.752 123.602 119.914 -0.106 0.000 2.407 320 V HA 0.431 4.552 4.120 0.001 0.000 0.278 320 V C -2.348 173.673 176.094 -0.122 0.000 1.037 320 V CA -1.944 60.288 62.300 -0.113 0.000 0.900 320 V CB 1.041 32.768 31.823 -0.159 0.000 0.983 320 V HN 0.275 nan 8.190 nan 0.000 0.459 321 P HA 0.248 nan 4.420 nan 0.000 0.275 321 P C -0.065 177.066 177.300 -0.280 0.000 1.228 321 P CA -0.121 62.917 63.100 -0.103 0.000 0.786 321 P CB 0.331 32.077 31.700 0.076 0.000 0.927 322 D N -0.772 119.520 120.400 -0.181 0.000 2.772 322 D HA -0.183 4.458 4.640 0.001 0.000 0.233 322 D C -0.311 175.875 176.300 -0.191 0.000 1.143 322 D CA 0.673 54.563 54.000 -0.183 0.000 0.700 322 D CB -0.764 39.918 40.800 -0.196 0.000 1.076 322 D HN 0.216 nan 8.370 nan 0.000 0.430 323 L N 1.059 122.181 121.223 -0.168 0.000 2.265 323 L HA 0.275 4.616 4.340 0.001 0.000 0.288 323 L C 0.140 176.931 176.870 -0.132 0.000 1.058 323 L CA 0.317 55.077 54.840 -0.134 0.000 0.809 323 L CB 1.538 43.498 42.059 -0.165 0.000 1.179 323 L HN -0.156 nan 8.230 nan 0.000 0.429 324 T N 6.509 120.989 114.554 -0.123 0.000 2.749 324 T HA 0.482 4.833 4.350 0.001 0.000 0.287 324 T C 0.014 174.480 174.700 -0.390 0.000 0.970 324 T CA -0.323 61.606 62.100 -0.285 0.000 0.980 324 T CB 0.391 69.058 68.868 -0.335 0.000 0.924 324 T HN 0.398 nan 8.240 nan 0.000 0.456 325 L N 3.516 124.498 121.223 -0.402 0.000 2.360 325 L HA 0.566 4.906 4.340 0.001 0.000 0.271 325 L C -0.917 175.607 176.870 -0.577 0.000 1.057 325 L CA -0.998 53.650 54.840 -0.319 0.000 0.803 325 L CB 0.831 42.799 42.059 -0.153 0.000 1.207 325 L HN 0.625 nan 8.230 nan 0.000 0.445 326 Y N 0.274 120.499 120.300 -0.125 0.000 2.391 326 Y HA 0.728 5.279 4.550 0.001 0.000 0.341 326 Y C 0.593 176.417 175.900 -0.127 0.000 0.965 326 Y CA -0.600 57.340 58.100 -0.267 0.000 1.067 326 Y CB 2.137 40.252 38.460 -0.576 0.000 1.199 326 Y HN 0.751 nan 8.280 nan 0.000 0.450 327 G N 2.768 111.622 108.800 0.090 0.000 2.423 327 G HA2 0.028 3.988 3.960 0.001 0.000 0.684 327 G HA3 0.028 3.988 3.960 0.001 0.000 0.684 327 G C -3.346 171.596 174.900 0.069 0.000 1.309 327 G CA -1.423 43.737 45.100 0.100 0.000 0.950 327 G HN 0.448 nan 8.290 nan 0.000 0.587 328 P HA 0.297 nan 4.420 nan 0.000 0.276 328 P C 0.460 177.777 177.300 0.028 0.000 1.244 328 P CA -0.196 62.931 63.100 0.045 0.000 0.801 328 P CB 1.506 33.234 31.700 0.046 0.000 1.006 329 Q N 1.187 120.999 119.800 0.021 0.000 2.167 329 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 329 Q C 1.425 177.454 176.000 0.047 0.000 0.970 329 Q CA 1.601 57.415 55.803 0.018 0.000 0.855 329 Q CB -0.318 28.421 28.738 0.002 0.000 0.911 329 Q HN 0.498 nan 8.270 nan 0.000 0.438 330 N N 0.685 119.412 118.700 0.044 0.000 2.421 330 N HA -0.071 4.670 4.740 0.001 0.000 0.201 330 N C -0.807 174.714 175.510 0.019 0.000 1.198 330 N CA -0.099 52.983 53.050 0.053 0.000 0.838 330 N CB -0.406 38.105 38.487 0.040 0.000 1.011 330 N HN 0.173 nan 8.380 nan 0.000 0.463 331 R N 0.074 120.580 120.500 0.010 0.000 2.587 331 R HA 0.056 4.397 4.340 0.001 0.000 0.268 331 R C -0.294 175.964 176.300 -0.070 0.000 0.978 331 R CA 0.102 56.193 56.100 -0.016 0.000 1.097 331 R CB 0.212 30.505 30.300 -0.012 0.000 0.917 331 R HN 0.114 nan 8.270 nan 0.000 0.414 332 L N 2.514 123.678 121.223 -0.099 0.000 2.317 332 L HA 0.352 4.693 4.340 0.001 0.000 0.281 332 L C 1.442 178.138 176.870 -0.289 0.000 1.024 332 L CA 0.264 54.970 54.840 -0.224 0.000 0.810 332 L CB 1.723 43.639 42.059 -0.239 0.000 1.240 332 L HN 1.097 nan 8.230 nan 0.000 0.427 333 G N 2.668 111.206 108.800 -0.436 0.000 2.855 333 G HA2 -0.306 3.655 3.960 0.001 0.000 0.231 333 G HA3 -0.306 3.655 3.960 0.001 0.000 0.231 333 G C 0.201 175.045 174.900 -0.094 0.000 1.242 333 G CA 0.617 45.526 45.100 -0.317 0.000 0.789 333 G HN 0.743 nan 8.290 nan 0.000 0.517 334 V N -1.304 118.572 119.914 -0.062 0.000 2.960 334 V HA 0.857 4.978 4.120 0.001 0.000 0.315 334 V C 0.035 176.123 176.094 -0.011 0.000 1.087 334 V CA -1.418 60.867 62.300 -0.025 0.000 0.982 334 V CB 2.143 33.947 31.823 -0.032 0.000 1.039 334 V HN 0.578 nan 8.190 nan 0.000 0.437 335 I N 2.499 123.089 120.570 0.033 0.000 2.439 335 I HA 0.710 4.880 4.170 0.001 0.000 0.283 335 I C 0.148 176.374 176.117 0.181 0.000 1.023 335 I CA -0.683 60.671 61.300 0.090 0.000 1.100 335 I CB 1.636 39.691 38.000 0.092 0.000 1.238 335 I HN 0.916 nan 8.210 nan 0.000 0.445 336 A N 7.510 130.413 122.820 0.139 0.000 2.292 336 A HA 0.916 5.237 4.320 0.001 0.000 0.319 336 A C -0.791 176.984 177.584 0.318 0.000 1.206 336 A CA -0.233 51.860 52.037 0.094 0.000 0.835 336 A CB 0.524 19.517 19.000 -0.011 0.000 1.164 336 A HN 0.683 nan 8.150 nan 0.000 0.505 337 F N 0.283 120.328 119.950 0.159 0.000 2.741 337 F HA 0.712 5.240 4.527 0.001 0.000 0.313 337 F C -1.105 174.818 175.800 0.204 0.000 1.153 337 F CA -1.282 56.812 58.000 0.157 0.000 0.931 337 F CB 1.286 40.294 39.000 0.014 0.000 1.335 337 F HN 0.361 nan 8.300 nan 0.000 0.460 338 N N 1.065 119.992 118.700 0.378 0.000 2.225 338 N HA 0.522 5.263 4.740 0.001 0.000 0.298 338 N C -2.173 173.469 175.510 0.221 0.000 1.076 338 N CA -0.519 52.671 53.050 0.233 0.000 0.792 338 N CB 2.809 41.411 38.487 0.192 0.000 1.498 338 N HN 0.814 nan 8.380 nan 0.000 0.474 339 L N 2.035 123.373 121.223 0.192 0.000 2.276 339 L HA 0.527 4.868 4.340 0.001 0.000 0.286 339 L C 1.177 178.031 176.870 -0.027 0.000 1.024 339 L CA 0.524 55.426 54.840 0.104 0.000 0.826 339 L CB 0.317 42.504 42.059 0.213 0.000 1.211 339 L HN 0.866 nan 8.230 nan 0.000 0.422 340 G N 5.006 113.726 108.800 -0.134 0.000 2.672 340 G HA2 -0.366 3.595 3.960 0.001 0.000 0.324 340 G HA3 -0.366 3.595 3.960 0.001 0.000 0.324 340 G C 0.624 175.408 174.900 -0.194 0.000 1.286 340 G CA 0.746 45.738 45.100 -0.179 0.000 1.004 340 G HN 0.672 nan 8.290 nan 0.000 0.548 341 K N 1.402 121.591 120.400 -0.352 0.000 2.358 341 K HA 0.137 4.457 4.320 0.001 0.000 0.200 341 K C 0.364 176.882 176.600 -0.137 0.000 1.030 341 K CA -0.118 56.054 56.287 -0.191 0.000 1.097 341 K CB 0.446 32.880 32.500 -0.110 0.000 0.862 341 K HN 0.656 nan 8.250 nan 0.000 0.534 342 H N 1.407 120.547 119.070 0.117 0.000 2.815 342 H HA 0.009 4.565 4.556 0.001 0.000 0.350 342 H C 0.404 175.828 175.328 0.161 0.000 1.080 342 H CA 0.205 56.342 56.048 0.148 0.000 1.433 342 H CB 0.382 30.231 29.762 0.146 0.000 1.432 342 H HN 0.064 nan 8.280 nan 0.000 0.592 343 H N 1.438 120.649 119.070 0.235 0.000 2.815 343 H HA 0.073 4.630 4.556 0.001 0.000 0.350 343 H C 0.760 176.200 175.328 0.186 0.000 1.080 343 H CA 0.343 56.499 56.048 0.180 0.000 1.433 343 H CB 0.889 30.755 29.762 0.173 0.000 1.432 343 H HN 0.735 nan 8.280 nan 0.000 0.592 344 A N 5.185 128.012 122.820 0.012 0.000 1.940 344 A HA -0.266 4.055 4.320 0.001 0.000 0.219 344 A C 2.159 179.879 177.584 0.226 0.000 1.176 344 A CA 1.579 53.661 52.037 0.076 0.000 0.631 344 A CB -1.108 17.841 19.000 -0.086 0.000 0.814 344 A HN 0.896 nan 8.150 nan 0.000 0.446 345 Y N 1.176 121.720 120.300 0.407 0.000 2.151 345 Y HA -0.289 4.262 4.550 0.001 0.000 0.284 345 Y C 1.900 177.884 175.900 0.140 0.000 1.166 345 Y CA 2.281 60.505 58.100 0.207 0.000 1.163 345 Y CB -0.119 38.399 38.460 0.096 0.000 0.974 345 Y HN 0.386 nan 8.280 nan 0.000 0.511 346 D N -0.603 119.907 120.400 0.184 0.000 2.123 346 D HA -0.149 4.492 4.640 0.001 0.000 0.200 346 D C 2.405 178.818 176.300 0.189 0.000 0.976 346 D CA 1.623 55.708 54.000 0.142 0.000 0.831 346 D CB -0.362 40.622 40.800 0.308 0.000 0.974 346 D HN 0.347 nan 8.370 nan 0.000 0.469 347 V N 1.431 121.464 119.914 0.200 0.000 2.287 347 V HA -0.204 3.917 4.120 0.001 0.000 0.248 347 V C 2.616 178.782 176.094 0.121 0.000 1.053 347 V CA 2.176 64.594 62.300 0.196 0.000 1.027 347 V CB -1.111 30.839 31.823 0.213 0.000 0.646 347 V HN 0.238 nan 8.190 nan 0.000 0.447 348 G N -0.659 108.147 108.800 0.009 0.000 2.422 348 G HA2 -0.184 3.777 3.960 0.001 0.000 0.218 348 G HA3 -0.184 3.777 3.960 0.001 0.000 0.218 348 G C 1.766 176.577 174.900 -0.149 0.000 1.140 348 G CA 1.040 46.107 45.100 -0.055 0.000 0.775 348 G HN 0.540 nan 8.290 nan 0.000 0.545 349 S N 0.674 116.199 115.700 -0.292 0.000 2.368 349 S HA -0.030 4.441 4.470 0.001 0.000 0.224 349 S C 1.945 176.340 174.600 -0.342 0.000 1.029 349 S CA 0.801 58.780 58.200 -0.368 0.000 0.988 349 S CB -0.384 62.507 63.200 -0.516 0.000 0.838 349 S HN 0.344 nan 8.310 nan 0.000 0.462 350 F N 1.671 121.457 119.950 -0.272 0.000 2.146 350 F HA 0.020 4.548 4.527 0.001 0.000 0.298 350 F C 2.056 177.482 175.800 -0.622 0.000 1.096 350 F CA 0.791 58.522 58.000 -0.449 0.000 1.275 350 F CB -0.538 38.242 39.000 -0.367 0.000 1.008 350 F HN 0.100 nan 8.300 nan 0.000 0.480 351 L N -0.258 120.907 121.223 -0.097 0.000 2.017 351 L HA -0.254 4.087 4.340 0.001 0.000 0.208 351 L C 2.198 179.053 176.870 -0.026 0.000 1.073 351 L CA 1.716 56.557 54.840 0.003 0.000 0.745 351 L CB -0.711 41.421 42.059 0.123 0.000 0.894 351 L HN 0.108 nan 8.230 nan 0.000 0.432 352 D N 0.349 120.705 120.400 -0.073 0.000 2.123 352 D HA -0.273 4.368 4.640 0.001 0.000 0.196 352 D C 1.876 178.145 176.300 -0.052 0.000 0.992 352 D CA 1.689 55.659 54.000 -0.051 0.000 0.833 352 D CB -0.114 40.631 40.800 -0.092 0.000 0.954 352 D HN 0.216 nan 8.370 nan 0.000 0.455 353 N N -1.683 116.924 118.700 -0.156 0.000 2.364 353 N HA -0.178 4.562 4.740 0.001 0.000 0.183 353 N C 0.699 176.205 175.510 -0.006 0.000 1.022 353 N CA 0.787 53.752 53.050 -0.142 0.000 0.883 353 N CB -0.201 38.121 38.487 -0.275 0.000 0.965 353 N HN 0.196 nan 8.380 nan 0.000 0.438 354 Y N -0.390 119.945 120.300 0.060 0.000 2.471 354 Y HA 0.326 4.877 4.550 0.001 0.000 0.286 354 Y C 1.808 177.742 175.900 0.057 0.000 1.188 354 Y CA -0.104 58.036 58.100 0.066 0.000 1.286 354 Y CB -0.413 38.097 38.460 0.082 0.000 1.072 354 Y HN 0.127 nan 8.280 nan 0.000 0.517 355 G N 0.493 109.393 108.800 0.166 0.000 2.143 355 G HA2 -0.292 3.669 3.960 0.001 0.000 0.249 355 G HA3 -0.292 3.669 3.960 0.001 0.000 0.249 355 G C 0.031 175.008 174.900 0.130 0.000 0.981 355 G CA 0.014 45.190 45.100 0.127 0.000 0.665 355 G HN 0.338 nan 8.290 nan 0.000 0.528 356 I N 1.504 122.157 120.570 0.138 0.000 2.312 356 I HA 0.569 4.740 4.170 0.001 0.000 0.290 356 I C 0.704 176.871 176.117 0.084 0.000 1.008 356 I CA -0.478 60.898 61.300 0.126 0.000 1.226 356 I CB 1.672 39.769 38.000 0.162 0.000 1.371 356 I HN 0.247 nan 8.210 nan 0.000 0.468 357 A N 7.625 130.483 122.820 0.063 0.000 2.269 357 A HA 0.659 4.980 4.320 0.001 0.000 0.302 357 A C -0.183 177.367 177.584 -0.058 0.000 1.266 357 A CA -0.372 51.668 52.037 0.005 0.000 0.894 357 A CB 0.402 19.410 19.000 0.015 0.000 1.147 357 A HN 0.600 nan 8.150 nan 0.000 0.537 358 V N 0.579 120.481 119.914 -0.019 0.000 3.141 358 V HA 0.750 4.871 4.120 0.001 0.000 0.312 358 V C -0.217 175.874 176.094 -0.005 0.000 1.157 358 V CA -1.259 61.040 62.300 -0.002 0.000 1.041 358 V CB 1.761 33.629 31.823 0.075 0.000 1.071 358 V HN 0.906 nan 8.190 nan 0.000 0.441 359 R N 0.897 121.416 120.500 0.032 0.000 2.532 359 R HA 0.740 5.081 4.340 0.001 0.000 0.295 359 R C -0.612 175.742 176.300 0.089 0.000 0.968 359 R CA 0.247 56.393 56.100 0.076 0.000 0.916 359 R CB 1.778 32.188 30.300 0.184 0.000 1.124 359 R HN 1.171 nan 8.270 nan 0.000 0.463 360 T N 0.169 114.699 114.554 -0.039 0.000 2.900 360 T HA 0.818 5.168 4.350 0.001 0.000 0.295 360 T C 0.159 174.696 174.700 -0.271 0.000 1.044 360 T CA 0.084 62.123 62.100 -0.102 0.000 0.995 360 T CB 2.110 70.950 68.868 -0.047 0.000 1.072 360 T HN 0.840 nan 8.240 nan 0.000 0.473 361 G N 1.898 110.484 108.800 -0.356 0.000 2.236 361 G HA2 0.036 3.996 3.960 0.001 0.000 0.231 361 G HA3 0.036 3.996 3.960 0.001 0.000 0.231 361 G C 0.279 174.901 174.900 -0.462 0.000 1.334 361 G CA 0.068 44.930 45.100 -0.397 0.000 1.137 361 G HN 1.283 nan 8.290 nan 0.000 0.482 362 H N -0.033 118.859 119.070 -0.298 0.000 2.575 362 H HA 0.266 4.823 4.556 0.002 0.000 0.267 362 H C 0.909 176.133 175.328 -0.174 0.000 0.966 362 H CA 0.762 56.715 56.048 -0.158 0.000 1.165 362 H CB -0.002 29.731 29.762 -0.048 0.000 1.433 362 H HN 0.726 nan 8.280 nan 0.000 0.544 366 M N 0.025 119.729 119.600 0.174 0.000 2.149 366 M HA -0.087 4.393 4.480 0.001 0.000 0.261 366 M C -0.771 175.574 176.300 0.075 0.000 1.064 366 M CA 2.313 57.660 55.300 0.077 0.000 1.102 366 M CB -0.866 31.716 32.600 -0.030 0.000 1.369 366 M HN 0.403 nan 8.290 nan 0.000 0.408 367 P HA -0.132 nan 4.420 nan 0.000 0.220 367 P C 1.379 178.735 177.300 0.093 0.000 1.148 367 P CA 0.922 64.065 63.100 0.072 0.000 0.803 367 P CB -0.103 31.635 31.700 0.063 0.000 0.782 368 L N -2.366 118.921 121.223 0.106 0.000 2.179 368 L HA 0.007 4.347 4.340 0.001 0.000 0.208 368 L C 1.915 178.919 176.870 0.222 0.000 1.096 368 L CA 1.857 56.789 54.840 0.155 0.000 0.779 368 L CB -1.154 40.984 42.059 0.131 0.000 0.922 368 L HN -0.171 nan 8.230 nan 0.000 0.443 369 M N 0.264 119.951 119.600 0.146 0.000 2.086 369 M HA -0.084 4.397 4.480 0.001 0.000 0.261 369 M C 2.488 178.848 176.300 0.100 0.000 1.067 369 M CA 1.777 57.144 55.300 0.111 0.000 1.116 369 M CB -1.784 30.859 32.600 0.073 0.000 1.348 369 M HN 0.458 nan 8.290 nan 0.000 0.407 370 A N -0.421 122.445 122.820 0.077 0.000 1.908 370 A HA -0.240 4.081 4.320 0.001 0.000 0.218 370 A C 2.170 179.761 177.584 0.012 0.000 1.181 370 A CA 1.724 53.786 52.037 0.041 0.000 0.627 370 A CB -1.320 17.702 19.000 0.037 0.000 0.818 370 A HN 0.552 nan 8.150 nan 0.000 0.445 371 Y N -1.169 119.081 120.300 -0.083 0.000 2.207 371 Y HA -0.234 4.317 4.550 0.001 0.000 0.287 371 Y C 1.752 177.469 175.900 -0.305 0.000 1.156 371 Y CA 1.895 59.869 58.100 -0.211 0.000 1.182 371 Y CB -0.314 37.969 38.460 -0.294 0.000 0.979 371 Y HN 0.378 nan 8.280 nan 0.000 0.521 372 Y N 0.431 120.672 120.300 -0.097 0.000 2.466 372 Y HA 0.121 4.672 4.550 0.002 0.000 0.272 372 Y C 0.426 176.267 175.900 -0.098 0.000 1.169 372 Y CA 0.389 58.419 58.100 -0.118 0.000 1.285 372 Y CB -0.671 37.752 38.460 -0.062 0.000 1.078 372 Y HN 0.164 nan 8.280 nan 0.000 0.523 373 N N -0.367 118.331 118.700 -0.004 0.000 2.727 373 N HA -0.134 4.607 4.740 0.001 0.000 0.251 373 N C -1.402 174.127 175.510 0.032 0.000 1.040 373 N CA 0.590 53.638 53.050 -0.002 0.000 0.712 373 N CB -1.297 37.174 38.487 -0.027 0.000 0.912 373 N HN 0.122 nan 8.380 nan 0.000 0.545 374 V N -3.525 116.406 119.914 0.029 0.000 2.925 374 V HA 0.675 4.795 4.120 0.001 0.000 0.311 374 V C -1.760 174.331 176.094 -0.006 0.000 1.104 374 V CA -1.498 60.801 62.300 -0.002 0.000 0.954 374 V CB 2.320 34.115 31.823 -0.046 0.000 1.022 374 V HN -0.135 nan 8.190 nan 0.000 0.427 375 P HA 0.258 nan 4.420 nan 0.000 0.222 375 P C 0.382 177.694 177.300 0.020 0.000 1.153 375 P CA 1.524 64.642 63.100 0.031 0.000 0.798 375 P CB 0.641 32.386 31.700 0.075 0.000 0.796 376 A N -1.210 121.563 122.820 -0.078 0.000 2.564 376 A HA 0.792 5.113 4.320 0.001 0.000 0.291 376 A C -1.248 176.237 177.584 -0.164 0.000 1.102 376 A CA -0.650 51.324 52.037 -0.105 0.000 0.660 376 A CB 0.992 19.913 19.000 -0.131 0.000 1.283 376 A HN -0.069 nan 8.150 nan 0.000 0.430 377 M N -0.449 119.078 119.600 -0.121 0.000 2.622 377 M HA 0.462 4.943 4.480 0.001 0.000 0.276 377 M C -1.154 175.101 176.300 -0.074 0.000 1.265 377 M CA -0.425 54.799 55.300 -0.128 0.000 0.850 377 M CB 2.084 34.591 32.600 -0.154 0.000 1.720 377 M HN 0.632 nan 8.290 nan 0.000 0.465 378 C N 1.144 120.253 119.300 -0.318 0.000 2.364 378 C HA 0.799 5.259 4.460 0.001 0.000 0.356 378 C C -0.027 174.627 174.990 -0.561 0.000 1.201 378 C CA -0.348 58.362 59.018 -0.514 0.000 2.227 378 C CB 1.372 28.322 27.740 -1.316 0.000 2.387 378 C HN 0.828 nan 8.230 nan 0.000 0.546 379 R N 1.348 121.681 120.500 -0.277 0.000 2.548 379 R HA 0.608 4.949 4.340 0.001 0.000 0.280 379 R C -1.383 174.934 176.300 0.028 0.000 1.061 379 R CA -0.193 55.808 56.100 -0.166 0.000 0.915 379 R CB 1.358 31.457 30.300 -0.334 0.000 1.210 379 R HN 0.850 nan 8.270 nan 0.000 0.442 380 A N 2.540 125.458 122.820 0.164 0.000 2.317 380 A HA 0.595 4.916 4.320 0.001 0.000 0.327 380 A C -0.723 176.891 177.584 0.050 0.000 1.178 380 A CA -0.548 51.566 52.037 0.129 0.000 0.817 380 A CB 1.485 20.602 19.000 0.195 0.000 1.189 380 A HN 0.666 nan 8.150 nan 0.000 0.489 381 S N 1.514 117.225 115.700 0.019 0.000 2.508 381 S HA 0.573 5.044 4.470 0.001 0.000 0.284 381 S C -0.433 174.192 174.600 0.040 0.000 1.192 381 S CA -0.395 57.819 58.200 0.023 0.000 1.070 381 S CB 0.739 63.956 63.200 0.028 0.000 1.004 381 S HN 0.541 nan 8.310 nan 0.000 0.493 382 L N 2.877 124.115 121.223 0.025 0.000 2.387 382 L HA 0.530 4.871 4.340 0.001 0.000 0.259 382 L C 0.419 177.310 176.870 0.034 0.000 1.050 382 L CA -0.456 54.398 54.840 0.025 0.000 0.922 382 L CB 0.511 42.552 42.059 -0.031 0.000 1.280 382 L HN 0.747 nan 8.230 nan 0.000 0.449 383 A N 3.144 125.998 122.820 0.057 0.000 2.336 383 A HA 0.488 4.809 4.320 0.001 0.000 0.291 383 A C 1.246 178.830 177.584 0.001 0.000 1.266 383 A CA -0.531 51.505 52.037 -0.001 0.000 0.891 383 A CB 0.606 19.504 19.000 -0.169 0.000 1.366 383 A HN 0.816 nan 8.150 nan 0.000 0.507 384 M N -1.078 118.474 119.600 -0.080 0.000 2.374 384 M HA -0.057 4.424 4.480 0.001 0.000 0.264 384 M C 0.926 177.301 176.300 0.125 0.000 1.067 384 M CA 1.954 57.280 55.300 0.043 0.000 1.103 384 M CB -0.575 32.023 32.600 -0.004 0.000 1.402 384 M HN 0.741 nan 8.290 nan 0.000 0.444 385 Y N -0.314 120.039 120.300 0.089 0.000 2.468 385 Y HA 0.510 5.060 4.550 0.001 0.000 0.268 385 Y C -0.500 175.464 175.900 0.106 0.000 1.177 385 Y CA -1.813 56.284 58.100 -0.006 0.000 1.265 385 Y CB -1.774 36.489 38.460 -0.329 0.000 1.103 385 Y HN 0.262 nan 8.280 nan 0.000 0.522 386 N N 0.674 119.617 118.700 0.405 0.000 2.495 386 N HA 0.477 5.218 4.740 0.001 0.000 0.280 386 N C -0.141 175.576 175.510 0.345 0.000 1.168 386 N CA -0.180 53.078 53.050 0.348 0.000 0.978 386 N CB 1.077 39.719 38.487 0.258 0.000 1.191 386 N HN 0.304 nan 8.380 nan 0.000 0.497 387 T N -2.678 112.029 114.554 0.255 0.000 2.926 387 T HA 0.309 4.660 4.350 0.001 0.000 0.289 387 T C 0.535 175.328 174.700 0.154 0.000 1.054 387 T CA -0.472 61.784 62.100 0.260 0.000 1.015 387 T CB 1.145 70.150 68.868 0.228 0.000 1.167 387 T HN 0.417 nan 8.240 nan 0.000 0.526 388 H N -0.221 118.871 119.070 0.036 0.000 2.387 388 H HA 0.016 4.573 4.556 0.001 0.000 0.299 388 H C 2.201 177.579 175.328 0.085 0.000 1.090 388 H CA 2.113 58.124 56.048 -0.061 0.000 1.332 388 H CB 0.112 29.651 29.762 -0.373 0.000 1.386 388 H HN 0.869 nan 8.280 nan 0.000 0.516 389 E N 1.031 121.344 120.200 0.188 0.000 2.051 389 E HA -0.213 4.138 4.350 0.001 0.000 0.192 389 E C 1.670 178.350 176.600 0.133 0.000 0.991 389 E CA 1.235 57.721 56.400 0.142 0.000 0.799 389 E CB 0.069 29.834 29.700 0.108 0.000 0.748 389 E HN 0.601 nan 8.360 nan 0.000 0.449 390 E N 0.010 120.290 120.200 0.134 0.000 2.118 390 E HA -0.173 4.178 4.350 0.001 0.000 0.195 390 E C 2.186 178.852 176.600 0.110 0.000 0.992 390 E CA 1.296 57.769 56.400 0.121 0.000 0.804 390 E CB 0.085 29.865 29.700 0.134 0.000 0.741 390 E HN 0.156 nan 8.360 nan 0.000 0.458 391 V N 1.880 121.869 119.914 0.124 0.000 2.343 391 V HA -0.252 3.869 4.120 0.001 0.000 0.247 391 V C 1.657 177.808 176.094 0.095 0.000 1.051 391 V CA 1.946 64.310 62.300 0.107 0.000 1.036 391 V CB -0.407 31.515 31.823 0.165 0.000 0.654 391 V HN 0.221 nan 8.190 nan 0.000 0.451 392 D N -0.110 120.381 120.400 0.151 0.000 2.144 392 D HA -0.144 4.497 4.640 0.001 0.000 0.199 392 D C 2.402 178.733 176.300 0.052 0.000 0.984 392 D CA 1.156 55.221 54.000 0.107 0.000 0.834 392 D CB -0.261 40.622 40.800 0.138 0.000 0.955 392 D HN 0.395 nan 8.370 nan 0.000 0.465 393 R N -0.045 120.491 120.500 0.061 0.000 2.096 393 R HA -0.084 4.257 4.340 0.001 0.000 0.235 393 R C 2.258 178.586 176.300 0.045 0.000 1.127 393 R CA 0.408 56.533 56.100 0.041 0.000 0.968 393 R CB -0.336 30.001 30.300 0.062 0.000 0.861 393 R HN 0.148 nan 8.270 nan 0.000 0.440 394 L N 0.708 121.962 121.223 0.051 0.000 1.994 394 L HA -0.157 4.184 4.340 0.001 0.000 0.208 394 L C 2.050 178.915 176.870 -0.008 0.000 1.071 394 L CA 1.677 56.541 54.840 0.040 0.000 0.745 394 L CB -0.509 41.558 42.059 0.013 0.000 0.892 394 L HN -0.114 nan 8.230 nan 0.000 0.431 395 V N -0.310 119.577 119.914 -0.046 0.000 2.255 395 V HA -0.349 3.771 4.120 0.001 0.000 0.247 395 V C 2.510 178.578 176.094 -0.044 0.000 1.051 395 V CA 2.414 64.668 62.300 -0.077 0.000 1.018 395 V CB -1.339 30.433 31.823 -0.085 0.000 0.641 395 V HN 0.599 nan 8.190 nan 0.000 0.445 396 T N 0.420 114.956 114.554 -0.031 0.000 2.652 396 T HA -0.168 4.182 4.350 0.001 0.000 0.267 396 T C 1.917 176.591 174.700 -0.043 0.000 1.039 396 T CA 1.737 63.812 62.100 -0.042 0.000 1.153 396 T CB -0.846 67.987 68.868 -0.058 0.000 0.863 396 T HN 0.643 nan 8.240 nan 0.000 0.428 397 G N 1.086 109.875 108.800 -0.018 0.000 2.442 397 G HA2 -0.152 3.808 3.960 0.001 0.000 0.219 397 G HA3 -0.152 3.808 3.960 0.001 0.000 0.219 397 G C 1.506 176.526 174.900 0.199 0.000 1.141 397 G CA 0.539 45.709 45.100 0.117 0.000 0.763 397 G HN 0.443 nan 8.290 nan 0.000 0.554 398 L N -0.579 120.700 121.223 0.093 0.000 2.109 398 L HA -0.049 4.291 4.340 0.001 0.000 0.207 398 L C 3.119 180.025 176.870 0.060 0.000 1.086 398 L CA 0.933 55.812 54.840 0.065 0.000 0.760 398 L CB -0.396 41.638 42.059 -0.042 0.000 0.910 398 L HN 0.264 nan 8.230 nan 0.000 0.437 399 Q N -0.360 119.459 119.800 0.032 0.000 2.084 399 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 399 Q C 2.367 178.409 176.000 0.069 0.000 0.978 399 Q CA 1.383 57.218 55.803 0.052 0.000 0.844 399 Q CB 0.018 28.763 28.738 0.012 0.000 0.898 399 Q HN 0.401 nan 8.270 nan 0.000 0.426 400 R N 0.044 120.568 120.500 0.041 0.000 2.115 400 R HA -0.056 4.284 4.340 0.001 0.000 0.230 400 R C 2.186 178.489 176.300 0.005 0.000 1.111 400 R CA 0.954 57.070 56.100 0.027 0.000 0.976 400 R CB -0.316 29.997 30.300 0.022 0.000 0.870 400 R HN 0.326 nan 8.270 nan 0.000 0.445 401 I N -0.179 120.404 120.570 0.021 0.000 2.252 401 I HA -0.283 3.888 4.170 0.001 0.000 0.245 401 I C 2.626 178.673 176.117 -0.116 0.000 1.102 401 I CA 1.260 62.447 61.300 -0.187 0.000 1.385 401 I CB -0.476 37.441 38.000 -0.139 0.000 1.064 401 I HN 0.274 nan 8.210 nan 0.000 0.414 402 H N 1.212 120.243 119.070 -0.065 0.000 2.265 402 H HA -0.203 4.354 4.556 0.001 0.000 0.295 402 H C 2.587 177.906 175.328 -0.016 0.000 1.084 402 H CA 1.743 57.797 56.048 0.011 0.000 1.261 402 H CB 0.160 29.944 29.762 0.037 0.000 1.360 402 H HN 0.165 nan 8.280 nan 0.000 0.487 403 R N -0.116 120.357 120.500 -0.045 0.000 2.103 403 R HA -0.172 4.169 4.340 0.001 0.000 0.242 403 R C 2.492 178.716 176.300 -0.127 0.000 1.142 403 R CA 1.565 57.598 56.100 -0.112 0.000 0.960 403 R CB -0.250 30.020 30.300 -0.051 0.000 0.858 403 R HN 0.252 nan 8.270 nan 0.000 0.439 404 L N 0.248 121.390 121.223 -0.135 0.000 2.072 404 L HA -0.041 4.300 4.340 0.001 0.000 0.205 404 L C 1.664 178.431 176.870 -0.172 0.000 1.079 404 L CA 1.660 56.414 54.840 -0.144 0.000 0.752 404 L CB 0.023 41.972 42.059 -0.183 0.000 0.906 404 L HN 0.137 nan 8.230 nan 0.000 0.436 405 L N -1.054 120.010 121.223 -0.265 0.000 2.513 405 L HA 0.266 4.607 4.340 0.001 0.000 0.222 405 L C 1.412 178.232 176.870 -0.085 0.000 1.096 405 L CA 0.173 54.843 54.840 -0.284 0.000 0.857 405 L CB -0.728 40.903 42.059 -0.713 0.000 1.026 405 L HN 0.336 nan 8.230 nan 0.000 0.469 406 G N 0.000 108.755 108.800 -0.075 0.000 5.446 406 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 406 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 406 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925