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 3lcg_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALKQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGL DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 T N -1.336 113.233 114.554 0.026 0.000 3.244 3 T HA 0.421 4.771 4.350 -0.000 0.000 0.254 3 T C 0.177 174.894 174.700 0.029 0.000 1.024 3 T CA 0.565 62.680 62.100 0.025 0.000 0.920 3 T CB -1.391 67.488 68.868 0.019 0.000 1.042 3 T HN 1.260 nan 8.240 nan 0.000 0.572 4 N N -0.260 118.462 118.700 0.036 0.000 2.902 4 N HA 0.443 5.183 4.740 -0.000 0.000 0.268 4 N C -0.050 175.498 175.510 0.063 0.000 1.450 4 N CA -1.274 51.800 53.050 0.040 0.000 0.819 4 N CB 0.625 39.128 38.487 0.026 0.000 1.540 4 N HN -0.004 nan 8.380 nan 0.000 0.545 5 L N -0.936 120.332 121.223 0.075 0.000 2.607 5 L HA 0.341 4.681 4.340 -0.000 0.000 0.228 5 L C 0.305 177.274 176.870 0.165 0.000 1.123 5 L CA -0.249 54.676 54.840 0.142 0.000 0.890 5 L CB -0.286 41.883 42.059 0.183 0.000 1.103 5 L HN 0.281 nan 8.230 nan 0.000 0.468 6 R N 0.850 121.391 120.500 0.068 0.000 2.590 6 R HA 0.495 4.835 4.340 -0.000 0.000 0.274 6 R C 0.409 176.791 176.300 0.138 0.000 1.061 6 R CA 0.536 56.661 56.100 0.042 0.000 1.081 6 R CB 0.568 30.866 30.300 -0.003 0.000 0.984 6 R HN 0.192 nan 8.270 nan 0.000 0.448 7 G N 0.242 109.163 108.800 0.202 0.000 2.352 7 G HA2 0.076 4.036 3.960 -0.000 0.000 0.283 7 G HA3 0.076 4.036 3.960 -0.000 0.000 0.283 7 G C -1.713 173.358 174.900 0.287 0.000 1.308 7 G CA -0.995 44.233 45.100 0.212 0.000 0.892 7 G HN 0.372 nan 8.290 nan 0.000 0.504 8 V N 2.086 122.128 119.914 0.212 0.000 2.328 8 V HA 0.619 4.739 4.120 -0.000 0.000 0.278 8 V C 0.056 176.267 176.094 0.194 0.000 1.021 8 V CA -0.376 62.047 62.300 0.205 0.000 0.838 8 V CB 1.025 32.868 31.823 0.032 0.000 0.999 8 V HN 0.619 nan 8.190 nan 0.000 0.447 9 M N 4.161 123.890 119.600 0.216 0.000 2.243 9 M HA 0.659 5.139 4.480 -0.000 0.000 0.324 9 M C -0.052 176.260 176.300 0.021 0.000 1.031 9 M CA -0.550 54.800 55.300 0.083 0.000 0.949 9 M CB 1.730 34.287 32.600 -0.071 0.000 1.615 9 M HN 0.548 nan 8.290 nan 0.000 0.430 10 A N 2.567 125.416 122.820 0.047 0.000 2.363 10 A HA 0.703 5.023 4.320 -0.000 0.000 0.270 10 A C 0.358 177.852 177.584 -0.150 0.000 1.121 10 A CA -0.504 51.481 52.037 -0.085 0.000 0.800 10 A CB 0.259 19.282 19.000 0.039 0.000 1.052 10 A HN 0.955 nan 8.150 nan 0.000 0.493 11 A N 2.746 125.406 122.820 -0.266 0.000 2.350 11 A HA 0.488 4.808 4.320 -0.000 0.000 0.293 11 A C 0.016 177.524 177.584 -0.126 0.000 1.231 11 A CA -0.350 51.599 52.037 -0.148 0.000 0.883 11 A CB -0.384 18.488 19.000 -0.213 0.000 1.133 11 A HN 1.062 nan 8.150 nan 0.000 0.533 12 L N 3.372 124.545 121.223 -0.084 0.000 2.453 12 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 12 L C -0.049 176.717 176.870 -0.173 0.000 1.182 12 L CA 0.473 55.253 54.840 -0.100 0.000 0.858 12 L CB 0.274 42.292 42.059 -0.068 0.000 1.120 12 L HN 0.628 nan 8.230 nan 0.000 0.474 13 L N 3.699 124.813 121.223 -0.181 0.000 2.421 13 L HA 0.420 4.760 4.340 -0.000 0.000 0.263 13 L C 0.277 176.981 176.870 -0.276 0.000 1.122 13 L CA -0.409 54.273 54.840 -0.263 0.000 0.804 13 L CB 1.095 43.026 42.059 -0.214 0.000 1.150 13 L HN 0.549 nan 8.230 nan 0.000 0.457 14 T N 2.226 116.547 114.554 -0.389 0.000 2.874 14 T HA 0.331 4.681 4.350 -0.000 0.000 0.321 14 T C -2.476 171.727 174.700 -0.828 0.000 1.075 14 T CA -1.233 60.547 62.100 -0.534 0.000 0.966 14 T CB 1.113 69.638 68.868 -0.573 0.000 1.001 14 T HN 0.229 nan 8.240 nan 0.000 0.476 15 P HA 0.354 nan 4.420 nan 0.000 0.271 15 P C -0.861 176.134 177.300 -0.508 0.000 1.216 15 P CA -0.238 62.606 63.100 -0.427 0.000 0.771 15 P CB 0.352 31.926 31.700 -0.211 0.000 0.864 16 F N 1.140 121.070 119.950 -0.034 0.000 2.598 16 F HA 0.369 4.896 4.527 -0.000 0.000 0.327 16 F C 0.846 176.631 175.800 -0.026 0.000 1.057 16 F CA -0.680 57.306 58.000 -0.023 0.000 0.957 16 F CB 0.861 39.853 39.000 -0.013 0.000 1.278 16 F HN 0.267 nan 8.300 nan 0.000 0.484 17 D N -0.515 120.005 120.400 0.201 0.000 2.511 17 D HA 0.142 4.782 4.640 -0.000 0.000 0.276 17 D C 0.702 177.045 176.300 0.071 0.000 1.220 17 D CA -0.358 53.697 54.000 0.092 0.000 1.077 17 D CB 0.333 41.170 40.800 0.063 0.000 1.126 17 D HN 0.309 nan 8.370 nan 0.000 0.583 18 Q N -1.193 118.627 119.800 0.033 0.000 2.297 18 Q HA -0.106 4.234 4.340 -0.000 0.000 0.208 18 Q C 1.194 177.200 176.000 0.009 0.000 0.981 18 Q CA 1.138 56.950 55.803 0.015 0.000 0.876 18 Q CB -0.100 28.642 28.738 0.006 0.000 0.921 18 Q HN 0.510 nan 8.270 nan 0.000 0.446 19 Q N -0.031 119.776 119.800 0.012 0.000 2.320 19 Q HA 0.054 4.394 4.340 -0.000 0.000 0.201 19 Q C 0.135 176.116 176.000 -0.033 0.000 0.910 19 Q CA 0.045 55.845 55.803 -0.005 0.000 0.946 19 Q CB 0.471 29.210 28.738 0.001 0.000 1.062 19 Q HN 0.342 nan 8.270 nan 0.000 0.503 20 Q N -1.816 117.961 119.800 -0.037 0.000 2.460 20 Q HA -0.186 4.154 4.340 -0.000 0.000 0.248 20 Q C -0.217 175.661 176.000 -0.202 0.000 0.847 20 Q CA 0.967 56.662 55.803 -0.180 0.000 1.214 20 Q CB -2.088 26.510 28.738 -0.234 0.000 1.523 20 Q HN 0.395 nan 8.270 nan 0.000 0.602 21 A N 0.595 123.428 122.820 0.022 0.000 2.282 21 A HA 0.638 4.957 4.320 -0.000 0.000 0.319 21 A C 0.091 177.855 177.584 0.300 0.000 1.121 21 A CA -0.555 51.544 52.037 0.102 0.000 0.836 21 A CB 0.699 19.735 19.000 0.059 0.000 1.146 21 A HN 0.248 nan 8.150 nan 0.000 0.494 22 L N 0.945 122.343 121.223 0.292 0.000 2.540 22 L HA 0.121 4.461 4.340 -0.000 0.000 0.276 22 L C -0.139 176.790 176.870 0.098 0.000 1.212 22 L CA 0.516 55.485 54.840 0.216 0.000 0.893 22 L CB 0.138 42.264 42.059 0.112 0.000 1.138 22 L HN 0.634 nan 8.230 nan 0.000 0.491 23 D N 4.332 124.752 120.400 0.034 0.000 2.485 23 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 23 D C 0.814 177.098 176.300 -0.028 0.000 1.112 23 D CA -0.163 53.841 54.000 0.006 0.000 0.911 23 D CB 0.620 41.417 40.800 -0.005 0.000 1.019 23 D HN 0.630 nan 8.370 nan 0.000 0.516 24 K N 1.815 122.206 120.400 -0.015 0.000 2.032 24 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 24 K C 1.874 178.456 176.600 -0.030 0.000 1.048 24 K CA 1.488 57.760 56.287 -0.026 0.000 0.927 24 K CB 0.009 32.499 32.500 -0.017 0.000 0.712 24 K HN 0.405 nan 8.250 nan 0.000 0.441 25 A N 1.120 123.928 122.820 -0.021 0.000 1.908 25 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 25 A C 2.247 179.814 177.584 -0.028 0.000 1.181 25 A CA 1.985 54.010 52.037 -0.020 0.000 0.627 25 A CB -0.537 18.455 19.000 -0.013 0.000 0.818 25 A HN 0.193 nan 8.150 nan 0.000 0.445 26 S N -0.747 114.932 115.700 -0.036 0.000 2.387 26 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 26 S C 1.834 176.399 174.600 -0.059 0.000 1.026 26 S CA 1.190 59.361 58.200 -0.049 0.000 0.972 26 S CB -0.363 62.804 63.200 -0.056 0.000 0.814 26 S HN 0.495 nan 8.310 nan 0.000 0.477 27 L N 2.452 123.633 121.223 -0.070 0.000 2.017 27 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 27 L C 2.196 179.040 176.870 -0.043 0.000 1.073 27 L CA 1.751 56.546 54.840 -0.075 0.000 0.745 27 L CB -0.518 41.489 42.059 -0.086 0.000 0.894 27 L HN 0.132 nan 8.230 nan 0.000 0.432 28 R N -0.804 119.676 120.500 -0.034 0.000 2.081 28 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 28 R C 2.381 178.681 176.300 -0.000 0.000 1.131 28 R CA 1.617 57.705 56.100 -0.020 0.000 0.960 28 R CB -0.459 29.829 30.300 -0.021 0.000 0.856 28 R HN 0.405 nan 8.270 nan 0.000 0.436 29 R N 0.461 120.959 120.500 -0.004 0.000 2.081 29 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 29 R C 2.314 178.647 176.300 0.056 0.000 1.131 29 R CA 1.107 57.215 56.100 0.013 0.000 0.960 29 R CB -0.429 29.857 30.300 -0.023 0.000 0.856 29 R HN 0.109 nan 8.270 nan 0.000 0.436 30 L N 0.690 121.932 121.223 0.032 0.000 2.046 30 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 30 L C 2.053 178.998 176.870 0.125 0.000 1.077 30 L CA 1.504 56.397 54.840 0.088 0.000 0.747 30 L CB -0.319 41.751 42.059 0.018 0.000 0.896 30 L HN -0.100 nan 8.230 nan 0.000 0.432 31 V N -0.455 119.493 119.914 0.057 0.000 2.295 31 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 31 V C 2.675 178.805 176.094 0.060 0.000 1.049 31 V CA 1.724 64.047 62.300 0.039 0.000 1.024 31 V CB -0.688 31.136 31.823 0.001 0.000 0.648 31 V HN 0.499 nan 8.190 nan 0.000 0.447 32 Q N -1.067 118.776 119.800 0.071 0.000 2.124 32 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 32 Q C 2.067 178.146 176.000 0.132 0.000 0.977 32 Q CA 1.612 57.461 55.803 0.077 0.000 0.850 32 Q CB -0.644 28.134 28.738 0.067 0.000 0.901 32 Q HN 0.648 nan 8.270 nan 0.000 0.429 33 F N 2.341 122.300 119.950 0.015 0.000 2.095 33 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 33 F C 1.830 177.665 175.800 0.058 0.000 1.104 33 F CA 1.208 59.230 58.000 0.037 0.000 1.232 33 F CB -0.302 38.722 39.000 0.040 0.000 0.987 33 F HN 0.107 nan 8.300 nan 0.000 0.475 34 N N 0.756 119.481 118.700 0.042 0.000 2.120 34 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 34 N C 2.136 177.615 175.510 -0.052 0.000 1.024 34 N CA 1.836 54.861 53.050 -0.043 0.000 0.852 34 N CB -0.348 38.160 38.487 0.035 0.000 1.003 34 N HN 0.356 nan 8.380 nan 0.000 0.424 35 I N 1.689 122.249 120.570 -0.017 0.000 2.208 35 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 35 I C 2.251 178.347 176.117 -0.035 0.000 1.097 35 I CA 1.171 62.461 61.300 -0.016 0.000 1.363 35 I CB -0.265 37.733 38.000 -0.005 0.000 1.051 35 I HN 0.149 nan 8.210 nan 0.000 0.413 36 Q N 0.211 119.979 119.800 -0.053 0.000 2.291 36 Q HA -0.223 4.116 4.340 -0.000 0.000 0.205 36 Q C 1.985 177.922 176.000 -0.105 0.000 0.970 36 Q CA 1.026 56.788 55.803 -0.068 0.000 0.876 36 Q CB -0.095 28.612 28.738 -0.052 0.000 0.935 36 Q HN 0.611 nan 8.270 nan 0.000 0.455 37 Q N -0.728 118.986 119.800 -0.143 0.000 2.472 37 Q HA 0.002 4.341 4.340 -0.000 0.000 0.208 37 Q C 0.714 176.725 176.000 0.018 0.000 0.958 37 Q CA 0.544 56.309 55.803 -0.063 0.000 0.932 37 Q CB 0.417 29.127 28.738 -0.047 0.000 1.007 37 Q HN 0.540 nan 8.270 nan 0.000 0.508 38 G N 1.481 110.277 108.800 -0.007 0.000 2.142 38 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 38 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 38 G C -0.094 174.820 174.900 0.023 0.000 1.015 38 G CA -0.173 44.934 45.100 0.012 0.000 0.716 38 G HN 0.287 nan 8.290 nan 0.000 0.508 39 I N 0.493 121.074 120.570 0.017 0.000 2.779 39 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 39 I C 1.170 177.309 176.117 0.036 0.000 1.134 39 I CA -0.207 61.111 61.300 0.030 0.000 1.398 39 I CB 0.671 38.692 38.000 0.035 0.000 1.404 39 I HN 0.131 nan 8.210 nan 0.000 0.587 40 D N 4.220 124.653 120.400 0.054 0.000 2.305 40 D HA 0.201 4.841 4.640 -0.000 0.000 0.206 40 D C 0.533 176.865 176.300 0.055 0.000 0.974 40 D CA 0.917 54.953 54.000 0.059 0.000 0.871 40 D CB 0.380 41.231 40.800 0.086 0.000 0.947 40 D HN 0.666 nan 8.370 nan 0.000 0.516 41 G N -0.580 108.252 108.800 0.054 0.000 2.430 41 G HA2 0.515 4.475 3.960 -0.000 0.000 0.300 41 G HA3 0.515 4.475 3.960 -0.000 0.000 0.300 41 G C -1.994 172.928 174.900 0.037 0.000 1.330 41 G CA -0.788 44.337 45.100 0.041 0.000 0.813 41 G HN 0.022 nan 8.290 nan 0.000 0.487 42 L N -0.155 121.089 121.223 0.035 0.000 2.401 42 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 42 L C -1.512 175.410 176.870 0.087 0.000 0.991 42 L CA -0.965 53.900 54.840 0.042 0.000 0.818 42 L CB 2.703 44.777 42.059 0.025 0.000 1.321 42 L HN 0.626 nan 8.230 nan 0.000 0.413 43 Y N 3.012 123.254 120.300 -0.097 0.000 2.369 43 Y HA 0.568 5.118 4.550 -0.000 0.000 0.337 43 Y C -0.688 175.164 175.900 -0.079 0.000 0.961 43 Y CA -0.629 57.400 58.100 -0.118 0.000 1.186 43 Y CB 1.157 39.465 38.460 -0.253 0.000 1.139 43 Y HN 0.207 nan 8.280 nan 0.000 0.494 44 V N 5.162 124.943 119.914 -0.221 0.000 2.483 44 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 44 V C 0.701 176.635 176.094 -0.266 0.000 1.035 44 V CA -0.215 61.986 62.300 -0.165 0.000 0.896 44 V CB 1.143 32.978 31.823 0.020 0.000 0.986 44 V HN 1.012 nan 8.190 nan 0.000 0.447 45 G N 3.064 111.748 108.800 -0.193 0.000 2.137 45 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.237 45 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.237 45 G C 0.434 175.264 174.900 -0.115 0.000 1.002 45 G CA 0.125 45.129 45.100 -0.159 0.000 0.702 45 G HN 1.326 nan 8.290 nan 0.000 0.515 46 G N -0.599 108.082 108.800 -0.198 0.000 2.543 46 G HA2 0.586 4.546 3.960 -0.000 0.000 0.267 46 G HA3 0.586 4.546 3.960 -0.000 0.000 0.267 46 G C 1.314 176.109 174.900 -0.175 0.000 1.406 46 G CA 0.943 45.895 45.100 -0.246 0.000 1.048 46 G HN 0.632 nan 8.290 nan 0.000 0.548 47 S N -0.582 115.142 115.700 0.040 0.000 2.365 47 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 47 S C 2.463 177.032 174.600 -0.052 0.000 1.039 47 S CA 2.072 60.388 58.200 0.194 0.000 1.033 47 S CB -0.562 62.860 63.200 0.371 0.000 0.887 47 S HN 0.593 nan 8.310 nan 0.000 0.447 48 T N 1.203 115.611 114.554 -0.243 0.000 2.881 48 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 48 T C 1.709 175.973 174.700 -0.727 0.000 1.068 48 T CA 1.204 62.827 62.100 -0.795 0.000 1.131 48 T CB -0.433 68.189 68.868 -0.411 0.000 0.871 48 T HN 0.556 nan 8.240 nan 0.000 0.479 49 G N 0.478 109.046 108.800 -0.386 0.000 3.181 49 G HA2 0.165 4.124 3.960 -0.000 0.000 0.219 49 G HA3 0.165 4.124 3.960 -0.000 0.000 0.219 49 G C 0.147 174.925 174.900 -0.203 0.000 1.182 49 G CA -0.274 44.648 45.100 -0.297 0.000 0.791 49 G HN 0.559 nan 8.290 nan 0.000 0.537 50 E N -1.376 118.712 120.200 -0.187 0.000 2.476 50 E HA -0.303 4.047 4.350 -0.000 0.000 0.251 50 E C 1.707 178.339 176.600 0.054 0.000 1.130 50 E CA 0.057 56.501 56.400 0.073 0.000 0.736 50 E CB -1.373 28.471 29.700 0.241 0.000 1.298 50 E HN 0.520 nan 8.360 nan 0.000 0.400 51 A N -0.253 122.474 122.820 -0.155 0.000 1.972 51 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 51 A C 1.432 178.871 177.584 -0.242 0.000 1.169 51 A CA 1.305 53.182 52.037 -0.267 0.000 0.635 51 A CB -0.323 18.397 19.000 -0.467 0.000 0.810 51 A HN 0.311 nan 8.150 nan 0.000 0.446 52 F N -0.605 119.464 119.950 0.197 0.000 2.802 52 F HA 0.101 4.628 4.527 -0.000 0.000 0.300 52 F C 1.453 177.348 175.800 0.158 0.000 1.168 52 F CA 0.695 58.816 58.000 0.201 0.000 1.433 52 F CB 0.050 39.183 39.000 0.222 0.000 1.115 52 F HN 0.144 nan 8.300 nan 0.000 0.582 53 V N -3.038 117.025 119.914 0.247 0.000 2.988 53 V HA 0.378 4.498 4.120 -0.000 0.000 0.356 53 V C -0.109 176.054 176.094 0.114 0.000 1.380 53 V CA -0.298 62.106 62.300 0.174 0.000 1.184 53 V CB -0.586 31.349 31.823 0.186 0.000 1.204 53 V HN 0.116 nan 8.190 nan 0.000 0.530 54 Q N 1.149 121.015 119.800 0.110 0.000 2.413 54 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 54 Q C -0.086 175.953 176.000 0.065 0.000 1.099 54 Q CA -0.317 55.535 55.803 0.082 0.000 0.814 54 Q CB 2.755 31.544 28.738 0.085 0.000 1.379 54 Q HN 0.661 nan 8.270 nan 0.000 0.436 55 S N 0.323 116.053 115.700 0.050 0.000 2.645 55 S HA 0.193 4.663 4.470 -0.000 0.000 0.266 55 S C 0.858 175.477 174.600 0.032 0.000 1.258 55 S CA -0.556 57.668 58.200 0.040 0.000 0.990 55 S CB 0.646 63.864 63.200 0.030 0.000 0.967 55 S HN 0.623 nan 8.310 nan 0.000 0.556 56 L N 1.840 123.077 121.223 0.025 0.000 2.046 56 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 56 L C 2.889 179.766 176.870 0.011 0.000 1.077 56 L CA 2.466 57.312 54.840 0.011 0.000 0.747 56 L CB -1.192 40.870 42.059 0.005 0.000 0.896 56 L HN 1.006 nan 8.230 nan 0.000 0.432 57 S N -1.743 113.968 115.700 0.018 0.000 2.402 57 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 57 S C 1.772 176.391 174.600 0.032 0.000 1.021 57 S CA 1.098 59.313 58.200 0.026 0.000 0.974 57 S CB -0.565 62.649 63.200 0.024 0.000 0.800 57 S HN 0.571 nan 8.310 nan 0.000 0.484 58 E N 1.304 121.524 120.200 0.033 0.000 2.106 58 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 58 E C 2.467 179.086 176.600 0.031 0.000 0.984 58 E CA 0.786 57.212 56.400 0.044 0.000 0.806 58 E CB -0.133 29.605 29.700 0.064 0.000 0.750 58 E HN 0.530 nan 8.360 nan 0.000 0.458 59 R N 0.818 121.327 120.500 0.014 0.000 2.081 59 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 59 R C 2.347 178.639 176.300 -0.013 0.000 1.131 59 R CA 1.194 57.284 56.100 -0.017 0.000 0.960 59 R CB -0.126 30.149 30.300 -0.041 0.000 0.856 59 R HN 0.202 nan 8.270 nan 0.000 0.436 60 E N 0.888 121.099 120.200 0.018 0.000 2.106 60 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 60 E C 2.056 178.705 176.600 0.083 0.000 0.984 60 E CA 1.089 57.538 56.400 0.082 0.000 0.806 60 E CB 0.115 29.877 29.700 0.103 0.000 0.750 60 E HN 0.303 nan 8.360 nan 0.000 0.458 61 Q N 0.155 119.978 119.800 0.038 0.000 2.096 61 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 61 Q C 2.183 178.160 176.000 -0.038 0.000 0.982 61 Q CA 1.695 57.498 55.803 0.000 0.000 0.850 61 Q CB 0.133 28.877 28.738 0.011 0.000 0.901 61 Q HN 0.215 nan 8.270 nan 0.000 0.422 62 V N 0.992 120.892 119.914 -0.024 0.000 2.343 62 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 62 V C 2.336 178.420 176.094 -0.017 0.000 1.051 62 V CA 1.514 63.791 62.300 -0.037 0.000 1.036 62 V CB -0.508 31.287 31.823 -0.047 0.000 0.654 62 V HN 0.403 nan 8.190 nan 0.000 0.451 63 L N -0.138 121.085 121.223 0.001 0.000 2.012 63 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 63 L C 2.612 179.507 176.870 0.042 0.000 1.073 63 L CA 2.255 57.158 54.840 0.105 0.000 0.748 63 L CB -0.638 41.428 42.059 0.011 0.000 0.891 63 L HN 0.452 nan 8.230 nan 0.000 0.431 64 E N 0.821 120.801 120.200 -0.367 0.000 2.058 64 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 64 E C 2.300 178.688 176.600 -0.354 0.000 0.997 64 E CA 1.393 57.293 56.400 -0.833 0.000 0.801 64 E CB -0.050 29.126 29.700 -0.873 0.000 0.746 64 E HN 0.453 nan 8.360 nan 0.000 0.450 65 I N 0.484 120.937 120.570 -0.194 0.000 2.226 65 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 65 I C 2.400 178.461 176.117 -0.094 0.000 1.100 65 I CA 0.694 61.922 61.300 -0.121 0.000 1.374 65 I CB -0.161 37.790 38.000 -0.082 0.000 1.057 65 I HN 0.085 nan 8.210 nan 0.000 0.413 66 V N 1.133 121.014 119.914 -0.056 0.000 2.407 66 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 66 V C 2.724 178.741 176.094 -0.129 0.000 1.055 66 V CA 1.971 64.241 62.300 -0.049 0.000 1.049 66 V CB -1.044 30.798 31.823 0.031 0.000 0.662 66 V HN 0.497 nan 8.190 nan 0.000 0.455 67 A N -0.313 122.404 122.820 -0.170 0.000 1.902 67 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 67 A C 2.174 179.656 177.584 -0.171 0.000 1.181 67 A CA 1.867 53.737 52.037 -0.277 0.000 0.623 67 A CB -0.476 18.398 19.000 -0.211 0.000 0.818 67 A HN 0.619 nan 8.150 nan 0.000 0.443 68 E N -0.424 119.694 120.200 -0.137 0.000 2.118 68 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 68 E C 1.920 178.473 176.600 -0.080 0.000 0.992 68 E CA 1.259 57.601 56.400 -0.097 0.000 0.804 68 E CB -0.079 29.566 29.700 -0.090 0.000 0.741 68 E HN 0.563 nan 8.360 nan 0.000 0.458 69 E N -0.431 119.719 120.200 -0.082 0.000 2.170 69 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 69 E C 1.345 177.906 176.600 -0.065 0.000 0.981 69 E CA 0.911 57.274 56.400 -0.061 0.000 0.830 69 E CB 0.361 30.032 29.700 -0.049 0.000 0.775 69 E HN 0.210 nan 8.360 nan 0.000 0.470 70 A N 0.603 123.366 122.820 -0.095 0.000 2.551 70 A HA 0.098 4.418 4.320 -0.000 0.000 0.252 70 A C 0.895 178.408 177.584 -0.119 0.000 1.199 70 A CA -0.360 51.621 52.037 -0.094 0.000 0.972 70 A CB 0.213 19.161 19.000 -0.087 0.000 1.153 70 A HN -0.032 nan 8.150 nan 0.000 0.559 71 K N 0.545 120.852 120.400 -0.154 0.000 2.472 71 K HA 0.275 4.595 4.320 -0.000 0.000 0.280 71 K C 1.233 177.780 176.600 -0.090 0.000 1.028 71 K CA 1.209 57.403 56.287 -0.156 0.000 1.045 71 K CB -0.110 32.298 32.500 -0.153 0.000 0.902 71 K HN 0.891 nan 8.250 nan 0.000 0.478 72 G N 3.720 112.475 108.800 -0.074 0.000 2.225 72 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 72 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 72 G C 0.750 175.629 174.900 -0.034 0.000 0.988 72 G CA 0.643 45.717 45.100 -0.044 0.000 0.625 72 G HN 0.706 nan 8.290 nan 0.000 0.527 73 K N -0.202 120.173 120.400 -0.042 0.000 2.214 73 K HA 0.485 4.805 4.320 -0.000 0.000 0.201 73 K C 1.268 177.854 176.600 -0.022 0.000 1.049 73 K CA 1.242 57.512 56.287 -0.029 0.000 0.978 73 K CB 0.420 32.901 32.500 -0.031 0.000 0.842 73 K HN 0.742 nan 8.250 nan 0.000 0.474 74 I N -2.361 118.190 120.570 -0.032 0.000 3.195 74 I HA 0.411 4.581 4.170 -0.000 0.000 0.313 74 I C -1.256 174.846 176.117 -0.025 0.000 1.237 74 I CA -1.486 59.804 61.300 -0.016 0.000 0.963 74 I CB 1.638 39.632 38.000 -0.010 0.000 1.278 74 I HN -0.343 nan 8.210 nan 0.000 0.460 75 K N 2.783 123.185 120.400 0.003 0.000 2.326 75 K HA 0.527 4.847 4.320 -0.000 0.000 0.275 75 K C -0.924 175.676 176.600 -0.000 0.000 1.018 75 K CA -0.104 56.191 56.287 0.014 0.000 0.962 75 K CB 0.874 33.410 32.500 0.060 0.000 0.953 75 K HN 0.547 nan 8.250 nan 0.000 0.475 76 L N 4.441 125.656 121.223 -0.013 0.000 2.376 76 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 76 L C -0.265 176.747 176.870 0.237 0.000 0.987 76 L CA -0.577 54.261 54.840 -0.002 0.000 0.828 76 L CB 1.243 43.053 42.059 -0.414 0.000 1.249 76 L HN 0.397 nan 8.230 nan 0.000 0.409 77 I N 2.831 123.560 120.570 0.265 0.000 2.378 77 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 77 I C 0.179 176.333 176.117 0.062 0.000 0.992 77 I CA -0.500 60.926 61.300 0.209 0.000 1.154 77 I CB 2.059 40.164 38.000 0.176 0.000 1.315 77 I HN 0.614 nan 8.210 nan 0.000 0.448 78 A N 5.826 128.588 122.820 -0.097 0.000 2.249 78 A HA 0.283 4.602 4.320 -0.000 0.000 0.314 78 A C -0.412 176.942 177.584 -0.384 0.000 1.290 78 A CA -0.404 51.361 52.037 -0.454 0.000 0.893 78 A CB 0.071 18.528 19.000 -0.904 0.000 1.165 78 A HN 0.800 nan 8.150 nan 0.000 0.530 79 H N 3.772 122.517 119.070 -0.541 0.000 2.864 79 H HA 0.282 4.838 4.556 -0.000 0.000 0.281 79 H C 0.454 175.649 175.328 -0.222 0.000 1.093 79 H CA 0.553 56.366 56.048 -0.391 0.000 1.453 79 H CB 1.246 30.717 29.762 -0.484 0.000 1.462 79 H HN 0.538 nan 8.280 nan 0.000 0.480 80 V N 2.645 122.198 119.914 -0.602 0.000 3.483 80 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 80 V C 1.102 176.961 176.094 -0.392 0.000 1.389 80 V CA 0.092 62.145 62.300 -0.413 0.000 1.101 80 V CB -0.056 31.602 31.823 -0.276 0.000 0.971 80 V HN 0.675 nan 8.190 nan 0.000 0.434 81 G N -0.121 108.255 108.800 -0.708 0.000 2.398 81 G HA2 0.411 4.371 3.960 -0.000 0.000 0.246 81 G HA3 0.411 4.371 3.960 -0.000 0.000 0.246 81 G C -0.349 174.695 174.900 0.240 0.000 1.289 81 G CA 0.435 45.454 45.100 -0.135 0.000 0.869 81 G HN 0.546 nan 8.290 nan 0.000 0.543 82 C N 0.867 120.304 119.300 0.230 0.000 3.285 82 C HA 0.359 4.819 4.460 -0.000 0.000 0.320 82 C C 1.660 176.681 174.990 0.052 0.000 1.411 82 C CA -0.544 58.612 59.018 0.230 0.000 1.429 82 C CB 1.475 29.287 27.740 0.120 0.000 1.812 82 C HN 0.548 nan 8.230 nan 0.000 0.454 83 V N 1.154 120.982 119.914 -0.144 0.000 2.358 83 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 83 V C 1.371 177.400 176.094 -0.109 0.000 1.047 83 V CA 2.011 64.148 62.300 -0.272 0.000 1.035 83 V CB -0.386 31.253 31.823 -0.307 0.000 0.658 83 V HN 0.887 nan 8.190 nan 0.000 0.452 84 S N -0.230 115.457 115.700 -0.021 0.000 2.531 84 S HA 0.031 4.501 4.470 -0.000 0.000 0.279 84 S C 1.339 175.968 174.600 0.048 0.000 1.305 84 S CA 0.196 58.397 58.200 0.001 0.000 1.058 84 S CB 1.260 64.463 63.200 0.005 0.000 0.899 84 S HN 0.478 nan 8.310 nan 0.000 0.493 85 T N 5.225 119.799 114.554 0.034 0.000 2.812 85 T HA -0.021 4.329 4.350 -0.000 0.000 0.264 85 T C 2.169 176.811 174.700 -0.097 0.000 1.042 85 T CA 1.349 63.434 62.100 -0.025 0.000 1.140 85 T CB -0.629 68.212 68.868 -0.046 0.000 0.870 85 T HN 0.802 nan 8.240 nan 0.000 0.445 86 A N 1.815 124.596 122.820 -0.065 0.000 1.908 86 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 86 A C 2.201 179.748 177.584 -0.061 0.000 1.181 86 A CA 1.684 53.682 52.037 -0.065 0.000 0.627 86 A CB -0.546 18.425 19.000 -0.047 0.000 0.818 86 A HN 0.584 nan 8.150 nan 0.000 0.445 87 E N -0.176 119.999 120.200 -0.042 0.000 2.106 87 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 87 E C 2.286 178.852 176.600 -0.058 0.000 0.984 87 E CA 1.206 57.585 56.400 -0.035 0.000 0.806 87 E CB -0.168 29.529 29.700 -0.005 0.000 0.750 87 E HN 0.588 nan 8.360 nan 0.000 0.458 88 S N 1.232 116.889 115.700 -0.071 0.000 2.382 88 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 88 S C 1.941 176.450 174.600 -0.151 0.000 1.027 88 S CA 1.036 59.164 58.200 -0.120 0.000 0.991 88 S CB -0.164 62.935 63.200 -0.168 0.000 0.823 88 S HN 0.271 nan 8.310 nan 0.000 0.469 89 Q N 0.758 120.470 119.800 -0.147 0.000 2.119 89 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 89 Q C 2.388 178.320 176.000 -0.114 0.000 0.972 89 Q CA 1.045 56.767 55.803 -0.135 0.000 0.847 89 Q CB -0.168 28.497 28.738 -0.122 0.000 0.903 89 Q HN 0.623 nan 8.270 nan 0.000 0.433 90 Q N 0.302 120.043 119.800 -0.098 0.000 2.050 90 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 90 Q C 2.140 178.074 176.000 -0.110 0.000 0.980 90 Q CA 1.041 56.789 55.803 -0.091 0.000 0.840 90 Q CB -0.067 28.630 28.738 -0.068 0.000 0.898 90 Q HN 0.392 nan 8.270 nan 0.000 0.424 91 L N 0.042 121.195 121.223 -0.116 0.000 2.141 91 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 91 L C 2.454 179.218 176.870 -0.176 0.000 1.094 91 L CA 0.708 55.463 54.840 -0.142 0.000 0.763 91 L CB -0.523 41.447 42.059 -0.149 0.000 0.908 91 L HN 0.219 nan 8.230 nan 0.000 0.437 92 A N 0.156 122.879 122.820 -0.162 0.000 1.898 92 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 92 A C 2.542 180.042 177.584 -0.140 0.000 1.181 92 A CA 1.621 53.567 52.037 -0.152 0.000 0.620 92 A CB -0.627 18.295 19.000 -0.130 0.000 0.819 92 A HN 0.380 nan 8.150 nan 0.000 0.442 93 A N -0.600 122.139 122.820 -0.134 0.000 1.933 93 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 93 A C 2.428 179.897 177.584 -0.192 0.000 1.175 93 A CA 2.054 54.011 52.037 -0.133 0.000 0.628 93 A CB -0.760 18.170 19.000 -0.116 0.000 0.814 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 S N -0.181 115.378 115.700 -0.235 0.000 2.368 94 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 94 S C 2.332 176.680 174.600 -0.421 0.000 1.029 94 S CA 1.063 59.019 58.200 -0.406 0.000 0.988 94 S CB -0.456 62.566 63.200 -0.296 0.000 0.838 94 S HN 0.796 nan 8.310 nan 0.000 0.462 95 A N 1.862 124.539 122.820 -0.240 0.000 1.940 95 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 95 A C 1.988 179.596 177.584 0.039 0.000 1.176 95 A CA 2.141 54.079 52.037 -0.164 0.000 0.631 95 A CB -0.548 18.261 19.000 -0.320 0.000 0.814 95 A HN 0.406 nan 8.150 nan 0.000 0.446 96 K N 0.124 120.497 120.400 -0.046 0.000 2.026 96 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 96 K C 2.117 178.711 176.600 -0.009 0.000 1.048 96 K CA 1.907 58.191 56.287 -0.004 0.000 0.929 96 K CB -0.332 32.143 32.500 -0.041 0.000 0.713 96 K HN 0.286 nan 8.250 nan 0.000 0.439 97 R N -0.664 119.762 120.500 -0.123 0.000 2.091 97 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 97 R C 1.657 177.949 176.300 -0.012 0.000 1.136 97 R CA 1.702 57.713 56.100 -0.147 0.000 0.959 97 R CB -0.706 29.394 30.300 -0.334 0.000 0.856 97 R HN 0.344 nan 8.270 nan 0.000 0.437 98 Y N -0.527 119.844 120.300 0.118 0.000 2.583 98 Y HA 0.275 4.825 4.550 -0.000 0.000 0.293 98 Y C 1.436 177.412 175.900 0.127 0.000 1.157 98 Y CA 0.407 58.601 58.100 0.157 0.000 1.315 98 Y CB -0.219 38.414 38.460 0.289 0.000 1.021 98 Y HN 0.360 nan 8.280 nan 0.000 0.536 99 G N -0.593 108.361 108.800 0.256 0.000 2.171 99 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.238 99 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.238 99 G C -0.072 174.885 174.900 0.095 0.000 1.039 99 G CA -0.452 44.728 45.100 0.133 0.000 0.759 99 G HN 0.148 nan 8.290 nan 0.000 0.501 100 F N 0.419 120.401 119.950 0.054 0.000 2.440 100 F HA 0.329 4.855 4.527 -0.000 0.000 0.323 100 F C 1.665 177.481 175.800 0.027 0.000 1.192 100 F CA 0.141 58.163 58.000 0.036 0.000 1.252 100 F CB 0.568 39.585 39.000 0.027 0.000 1.214 100 F HN 0.050 nan 8.300 nan 0.000 0.578 101 D N 0.618 121.122 120.400 0.172 0.000 2.305 101 D HA 0.242 4.882 4.640 -0.000 0.000 0.206 101 D C 0.259 176.641 176.300 0.137 0.000 0.974 101 D CA 0.782 54.853 54.000 0.118 0.000 0.871 101 D CB 0.406 41.254 40.800 0.081 0.000 0.947 101 D HN 0.405 nan 8.370 nan 0.000 0.516 102 A N 0.013 122.940 122.820 0.178 0.000 2.566 102 A HA 0.521 4.841 4.320 -0.000 0.000 0.290 102 A C -1.091 176.556 177.584 0.104 0.000 1.071 102 A CA -0.659 51.459 52.037 0.134 0.000 0.658 102 A CB 1.095 20.182 19.000 0.144 0.000 1.285 102 A HN -0.036 nan 8.150 nan 0.000 0.427 103 V N -1.994 117.958 119.914 0.063 0.000 3.046 103 V HA 1.008 5.127 4.120 -0.000 0.000 0.316 103 V C -0.118 176.014 176.094 0.063 0.000 1.104 103 V CA -0.184 62.114 62.300 -0.002 0.000 1.006 103 V CB 1.524 33.323 31.823 -0.041 0.000 1.058 103 V HN 1.826 nan 8.190 nan 0.000 0.440 104 S N 0.441 116.162 115.700 0.036 0.000 2.556 104 S HA 0.906 5.376 4.470 -0.000 0.000 0.271 104 S C -0.932 173.771 174.600 0.172 0.000 1.135 104 S CA 0.081 58.407 58.200 0.209 0.000 0.858 104 S CB 1.702 65.113 63.200 0.350 0.000 1.114 104 S HN 2.327 nan 8.310 nan 0.000 0.468 105 A N 2.341 125.415 122.820 0.424 0.000 2.465 105 A HA 0.665 4.985 4.320 -0.000 0.000 0.292 105 A C -0.577 177.428 177.584 0.701 0.000 1.041 105 A CA -0.503 51.755 52.037 0.369 0.000 0.718 105 A CB 1.231 20.294 19.000 0.106 0.000 1.266 105 A HN 1.186 nan 8.150 nan 0.000 0.403 106 V N 2.807 123.250 119.914 0.882 0.000 2.924 106 V HA 0.476 4.596 4.120 -0.000 0.000 0.305 106 V C 1.009 177.356 176.094 0.423 0.000 1.073 106 V CA 0.699 63.346 62.300 0.578 0.000 1.098 106 V CB 1.275 33.364 31.823 0.443 0.000 1.000 106 V HN 1.361 nan 8.190 nan 0.000 0.484 107 T N 6.332 121.087 114.554 0.335 0.000 2.871 107 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 107 T C -2.334 172.547 174.700 0.301 0.000 0.998 107 T CA -0.936 61.341 62.100 0.294 0.000 1.162 107 T CB 0.465 69.420 68.868 0.146 0.000 0.947 107 T HN 0.749 nan 8.240 nan 0.000 0.536 108 P HA 0.108 nan 4.420 nan 0.000 0.262 108 P C -0.406 177.086 177.300 0.320 0.000 1.182 108 P CA -0.152 62.943 63.100 -0.008 0.000 0.761 108 P CB 0.136 31.517 31.700 -0.533 0.000 0.795 109 F N 1.710 121.782 119.950 0.204 0.000 2.629 109 F HA 0.534 5.061 4.527 -0.000 0.000 0.386 109 F C 1.609 177.503 175.800 0.156 0.000 1.135 109 F CA -1.301 56.788 58.000 0.149 0.000 1.116 109 F CB -0.380 38.623 39.000 0.006 0.000 1.426 109 F HN 0.431 nan 8.300 nan 0.000 0.501 110 Y N -1.226 119.170 120.300 0.160 0.000 2.739 110 Y HA -0.375 4.175 4.550 -0.000 0.000 0.479 110 Y C -0.480 175.270 175.900 -0.251 0.000 1.139 110 Y CA 1.470 59.504 58.100 -0.110 0.000 2.846 110 Y CB -1.753 36.520 38.460 -0.313 0.000 1.043 110 Y HN 0.534 nan 8.280 nan 0.000 0.581 111 Y N 3.816 124.049 120.300 -0.112 0.000 2.309 111 Y HA 0.420 4.970 4.550 -0.000 0.000 0.327 111 Y C -1.980 173.468 175.900 -0.754 0.000 1.172 111 Y CA -2.279 55.533 58.100 -0.481 0.000 1.280 111 Y CB -0.030 38.034 38.460 -0.661 0.000 1.234 111 Y HN -0.025 nan 8.280 nan 0.000 0.512 112 P HA 0.187 nan 4.420 nan 0.000 0.282 112 P C -1.207 175.823 177.300 -0.449 0.000 1.262 112 P CA -0.016 62.912 63.100 -0.287 0.000 0.773 112 P CB 0.346 31.962 31.700 -0.139 0.000 0.879 113 F N 0.378 120.334 119.950 0.009 0.000 2.522 113 F HA 0.419 4.946 4.527 -0.000 0.000 0.324 113 F C 1.144 176.927 175.800 -0.028 0.000 1.077 113 F CA -0.649 57.271 58.000 -0.134 0.000 0.944 113 F CB 1.223 39.936 39.000 -0.479 0.000 1.175 113 F HN 0.190 nan 8.300 nan 0.000 0.468 114 S N 1.443 117.256 115.700 0.187 0.000 2.600 114 S HA 0.108 4.578 4.470 -0.000 0.000 0.265 114 S C 0.827 175.612 174.600 0.309 0.000 1.325 114 S CA -0.407 57.919 58.200 0.210 0.000 1.002 114 S CB 0.332 63.617 63.200 0.142 0.000 0.921 114 S HN 0.599 nan 8.310 nan 0.000 0.554 115 F N 1.147 121.230 119.950 0.222 0.000 2.171 115 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 115 F C 2.395 178.319 175.800 0.207 0.000 1.090 115 F CA 1.874 60.032 58.000 0.264 0.000 1.293 115 F CB -0.568 38.531 39.000 0.164 0.000 1.013 115 F HN 0.951 nan 8.300 nan 0.000 0.486 116 E N 0.166 120.391 120.200 0.042 0.000 2.077 116 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 116 E C 1.978 178.519 176.600 -0.099 0.000 0.989 116 E CA 1.718 58.074 56.400 -0.073 0.000 0.800 116 E CB -0.244 29.470 29.700 0.024 0.000 0.746 116 E HN 0.612 nan 8.360 nan 0.000 0.452 117 E N -0.493 119.671 120.200 -0.061 0.000 2.106 117 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 117 E C 2.198 178.682 176.600 -0.194 0.000 0.984 117 E CA 0.875 57.196 56.400 -0.132 0.000 0.806 117 E CB -0.119 29.505 29.700 -0.128 0.000 0.750 117 E HN 0.431 nan 8.360 nan 0.000 0.458 118 H N -0.024 118.985 119.070 -0.101 0.000 2.353 118 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 118 H C 2.382 177.712 175.328 0.003 0.000 1.090 118 H CA 1.145 57.158 56.048 -0.059 0.000 1.327 118 H CB -0.385 29.409 29.762 0.053 0.000 1.383 118 H HN 0.273 nan 8.280 nan 0.000 0.508 119 C N 0.934 120.180 119.300 -0.091 0.000 2.413 119 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 119 C C 2.479 177.485 174.990 0.027 0.000 1.236 119 C CA 0.910 59.879 59.018 -0.082 0.000 1.735 119 C CB -0.579 26.989 27.740 -0.287 0.000 2.031 119 C HN 0.557 nan 8.230 nan 0.000 0.474 120 D N -0.820 119.563 120.400 -0.028 0.000 2.178 120 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 120 D C 1.730 178.017 176.300 -0.022 0.000 0.980 120 D CA 1.444 55.428 54.000 -0.027 0.000 0.842 120 D CB -0.605 40.164 40.800 -0.051 0.000 0.948 120 D HN 0.671 nan 8.370 nan 0.000 0.472 121 H N -0.479 118.503 119.070 -0.147 0.000 2.293 121 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 121 H C 1.730 176.936 175.328 -0.204 0.000 1.082 121 H CA 1.739 57.646 56.048 -0.235 0.000 1.308 121 H CB -0.342 29.206 29.762 -0.356 0.000 1.375 121 H HN 0.127 nan 8.280 nan 0.000 0.495 122 Y N 0.529 120.824 120.300 -0.007 0.000 2.224 122 Y HA -0.126 4.424 4.550 -0.000 0.000 0.289 122 Y C 2.777 178.629 175.900 -0.081 0.000 1.146 122 Y CA 1.521 59.592 58.100 -0.047 0.000 1.182 122 Y CB -0.175 38.304 38.460 0.031 0.000 0.983 122 Y HN 0.157 nan 8.280 nan 0.000 0.524 123 R N -0.376 120.170 120.500 0.077 0.000 2.083 123 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 123 R C 2.513 178.792 176.300 -0.036 0.000 1.137 123 R CA 1.253 57.365 56.100 0.020 0.000 0.951 123 R CB -0.708 29.595 30.300 0.005 0.000 0.851 123 R HN 0.326 nan 8.270 nan 0.000 0.434 124 A N 1.221 123.989 122.820 -0.087 0.000 1.902 124 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 124 A C 2.155 179.656 177.584 -0.140 0.000 1.181 124 A CA 1.244 53.210 52.037 -0.117 0.000 0.623 124 A CB -0.456 18.455 19.000 -0.150 0.000 0.818 124 A HN 0.192 nan 8.150 nan 0.000 0.443 125 I N -0.551 119.902 120.570 -0.196 0.000 2.315 125 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 125 I C 2.213 178.277 176.117 -0.088 0.000 1.117 125 I CA 1.036 62.227 61.300 -0.182 0.000 1.404 125 I CB -0.302 37.544 38.000 -0.258 0.000 1.071 125 I HN 0.276 nan 8.210 nan 0.000 0.419 126 I N 0.850 121.397 120.570 -0.040 0.000 2.286 126 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 126 I C 2.294 178.397 176.117 -0.023 0.000 1.115 126 I CA 1.474 62.770 61.300 -0.007 0.000 1.392 126 I CB -0.386 37.628 38.000 0.023 0.000 1.065 126 I HN 0.286 nan 8.210 nan 0.000 0.418 127 D N 0.677 121.056 120.400 -0.036 0.000 2.104 127 D HA -0.173 4.466 4.640 -0.000 0.000 0.194 127 D C 2.192 178.465 176.300 -0.045 0.000 0.994 127 D CA 1.694 55.672 54.000 -0.037 0.000 0.830 127 D CB 0.032 40.807 40.800 -0.042 0.000 0.959 127 D HN 0.108 nan 8.370 nan 0.000 0.452 128 S N -0.465 115.197 115.700 -0.062 0.000 2.423 128 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 128 S C 1.953 176.514 174.600 -0.064 0.000 1.014 128 S CA 0.780 58.939 58.200 -0.069 0.000 0.965 128 S CB -0.240 62.906 63.200 -0.090 0.000 0.785 128 S HN 0.472 nan 8.310 nan 0.000 0.495 129 A N 1.165 123.952 122.820 -0.055 0.000 2.172 129 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 129 A C 0.883 178.452 177.584 -0.025 0.000 1.154 129 A CA 0.838 52.850 52.037 -0.042 0.000 0.701 129 A CB -0.527 18.458 19.000 -0.025 0.000 0.789 129 A HN 0.396 nan 8.150 nan 0.000 0.465 130 D N -2.722 117.663 120.400 -0.025 0.000 2.704 130 D HA -0.115 4.525 4.640 -0.000 0.000 0.232 130 D C 0.991 177.288 176.300 -0.005 0.000 1.183 130 D CA 1.934 55.923 54.000 -0.017 0.000 0.647 130 D CB -1.380 39.405 40.800 -0.024 0.000 1.013 130 D HN 1.234 nan 8.370 nan 0.000 0.415 131 G N -1.215 107.586 108.800 0.002 0.000 2.307 131 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.210 131 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.210 131 G C 0.449 175.362 174.900 0.021 0.000 1.005 131 G CA -0.058 45.049 45.100 0.011 0.000 0.634 131 G HN 0.510 nan 8.290 nan 0.000 0.496 132 L N 3.688 124.926 121.223 0.025 0.000 2.455 132 L HA 0.323 4.662 4.340 -0.000 0.000 0.272 132 L C -1.228 175.668 176.870 0.044 0.000 1.174 132 L CA -1.475 53.390 54.840 0.042 0.000 0.869 132 L CB 0.376 42.464 42.059 0.049 0.000 1.130 132 L HN 0.138 nan 8.230 nan 0.000 0.474 133 P HA 0.066 nan 4.420 nan 0.000 0.272 133 P C -0.732 176.613 177.300 0.075 0.000 1.223 133 P CA -0.565 62.570 63.100 0.058 0.000 0.784 133 P CB 1.116 32.853 31.700 0.062 0.000 0.923 134 M N 3.269 122.914 119.600 0.075 0.000 2.264 134 M HA 0.295 4.775 4.480 -0.000 0.000 0.352 134 M C -1.385 174.988 176.300 0.122 0.000 1.173 134 M CA -0.473 54.890 55.300 0.106 0.000 1.075 134 M CB 0.911 33.580 32.600 0.115 0.000 1.621 134 M HN 0.018 nan 8.290 nan 0.000 0.457 135 V N 6.370 126.391 119.914 0.179 0.000 2.293 135 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 135 V C -0.325 175.913 176.094 0.240 0.000 1.021 135 V CA -0.906 61.520 62.300 0.211 0.000 0.815 135 V CB 0.871 32.866 31.823 0.288 0.000 1.025 135 V HN 0.755 nan 8.190 nan 0.000 0.448 136 V N 5.156 125.148 119.914 0.130 0.000 2.763 136 V HA 0.063 4.183 4.120 -0.000 0.000 0.306 136 V C -0.271 176.001 176.094 0.296 0.000 1.059 136 V CA 0.055 62.412 62.300 0.095 0.000 1.138 136 V CB 0.561 32.275 31.823 -0.181 0.000 0.940 136 V HN 0.720 nan 8.190 nan 0.000 0.489 137 Y N 5.519 125.974 120.300 0.260 0.000 2.376 137 Y HA 0.358 4.908 4.550 -0.000 0.000 0.326 137 Y C -0.001 176.012 175.900 0.188 0.000 0.970 137 Y CA -1.789 56.451 58.100 0.233 0.000 1.248 137 Y CB 1.084 39.754 38.460 0.350 0.000 1.117 137 Y HN 0.756 nan 8.280 nan 0.000 0.476 138 N N 7.252 126.134 118.700 0.303 0.000 2.457 138 N HA 0.368 5.108 4.740 -0.000 0.000 0.250 138 N C -1.260 174.245 175.510 -0.009 0.000 0.982 138 N CA -0.135 52.971 53.050 0.092 0.000 0.941 138 N CB 0.618 39.158 38.487 0.089 0.000 1.120 138 N HN 0.803 nan 8.380 nan 0.000 0.505 139 I N 6.609 127.085 120.570 -0.157 0.000 2.854 139 I HA 0.307 4.477 4.170 -0.000 0.000 0.280 139 I C -1.906 174.147 176.117 -0.106 0.000 1.482 139 I CA -1.978 59.216 61.300 -0.177 0.000 0.884 139 I CB 1.339 39.100 38.000 -0.398 0.000 1.600 139 I HN 0.438 nan 8.210 nan 0.000 0.585 140 P HA -0.239 nan 4.420 nan 0.000 0.216 140 P C 1.423 178.722 177.300 -0.003 0.000 1.150 140 P CA 1.925 65.022 63.100 -0.005 0.000 0.843 140 P CB 0.213 31.927 31.700 0.023 0.000 0.787 141 A N -0.099 122.741 122.820 0.034 0.000 1.908 141 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 141 A C 2.425 180.000 177.584 -0.016 0.000 1.181 141 A CA 1.644 53.705 52.037 0.040 0.000 0.627 141 A CB -1.365 17.712 19.000 0.128 0.000 0.818 141 A HN 0.189 nan 8.150 nan 0.000 0.445 142 L N -0.643 120.544 121.223 -0.060 0.000 2.316 142 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 142 L C 2.819 179.545 176.870 -0.240 0.000 1.070 142 L CA 1.139 55.896 54.840 -0.139 0.000 0.820 142 L CB -0.318 41.654 42.059 -0.145 0.000 0.992 142 L HN 0.550 nan 8.230 nan 0.000 0.466 143 S N -0.362 115.213 115.700 -0.209 0.000 2.446 143 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 143 S C 1.711 176.296 174.600 -0.026 0.000 1.016 143 S CA 0.732 58.834 58.200 -0.163 0.000 0.943 143 S CB 0.171 63.336 63.200 -0.059 0.000 0.786 143 S HN 0.508 nan 8.310 nan 0.000 0.508 144 G N 0.276 109.059 108.800 -0.029 0.000 2.179 144 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 144 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 144 G C 0.037 174.954 174.900 0.028 0.000 0.977 144 G CA 0.158 45.256 45.100 -0.004 0.000 0.641 144 G HN 0.809 nan 8.290 nan 0.000 0.533 145 V N 1.180 121.121 119.914 0.044 0.000 2.364 145 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 145 V C 0.397 176.505 176.094 0.024 0.000 1.036 145 V CA -0.258 62.077 62.300 0.058 0.000 0.880 145 V CB 1.404 33.267 31.823 0.068 0.000 0.991 145 V HN 0.294 nan 8.190 nan 0.000 0.460 146 K N 6.379 126.794 120.400 0.025 0.000 2.347 146 K HA 0.570 4.889 4.320 -0.000 0.000 0.262 146 K C -0.905 175.694 176.600 -0.001 0.000 1.052 146 K CA -0.339 55.955 56.287 0.011 0.000 0.946 146 K CB 1.262 33.768 32.500 0.010 0.000 1.220 146 K HN 0.530 nan 8.250 nan 0.000 0.450 147 L N 2.071 123.286 121.223 -0.013 0.000 2.379 147 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 147 L C 1.052 177.882 176.870 -0.067 0.000 1.084 147 L CA -0.686 54.127 54.840 -0.045 0.000 0.802 147 L CB 1.173 43.216 42.059 -0.025 0.000 1.175 147 L HN 0.630 nan 8.230 nan 0.000 0.448 148 T N -1.387 113.095 114.554 -0.121 0.000 2.847 148 T HA 0.205 4.555 4.350 -0.000 0.000 0.279 148 T C 0.849 175.482 174.700 -0.112 0.000 0.984 148 T CA -0.744 61.289 62.100 -0.111 0.000 0.988 148 T CB 1.224 70.013 68.868 -0.131 0.000 1.040 148 T HN 0.466 nan 8.240 nan 0.000 0.528 149 L N 0.565 121.730 121.223 -0.096 0.000 2.046 149 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 149 L C 1.974 178.801 176.870 -0.072 0.000 1.077 149 L CA 1.964 56.754 54.840 -0.083 0.000 0.747 149 L CB -1.127 40.869 42.059 -0.105 0.000 0.896 149 L HN 0.704 nan 8.230 nan 0.000 0.432 150 D N -0.748 119.594 120.400 -0.097 0.000 2.144 150 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 150 D C 2.174 178.392 176.300 -0.136 0.000 0.984 150 D CA 1.348 55.294 54.000 -0.091 0.000 0.834 150 D CB -0.053 40.687 40.800 -0.100 0.000 0.955 150 D HN 0.575 nan 8.370 nan 0.000 0.465 151 Q N -0.045 119.583 119.800 -0.286 0.000 2.119 151 Q HA -0.020 4.320 4.340 -0.000 0.000 0.201 151 Q C 2.479 178.433 176.000 -0.077 0.000 0.972 151 Q CA 0.583 56.064 55.803 -0.538 0.000 0.847 151 Q CB 0.118 28.286 28.738 -0.949 0.000 0.903 151 Q HN 0.338 nan 8.270 nan 0.000 0.433 152 I N 1.227 121.771 120.570 -0.044 0.000 2.226 152 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 152 I C 1.742 177.882 176.117 0.038 0.000 1.100 152 I CA 0.699 62.010 61.300 0.019 0.000 1.374 152 I CB -0.297 37.704 38.000 0.001 0.000 1.057 152 I HN 0.226 nan 8.210 nan 0.000 0.413 153 N N 0.385 119.129 118.700 0.075 0.000 2.166 153 N HA -0.134 4.605 4.740 -0.000 0.000 0.186 153 N C 1.842 177.426 175.510 0.123 0.000 1.019 153 N CA 1.667 54.821 53.050 0.174 0.000 0.856 153 N CB -0.519 38.081 38.487 0.189 0.000 0.993 153 N HN 0.306 nan 8.380 nan 0.000 0.426 154 T N 1.798 116.434 114.554 0.137 0.000 2.777 154 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 154 T C 2.137 176.926 174.700 0.149 0.000 1.040 154 T CA 0.484 62.697 62.100 0.188 0.000 1.141 154 T CB -0.104 68.970 68.868 0.345 0.000 0.868 154 T HN 0.125 nan 8.240 nan 0.000 0.444 155 L N 1.448 122.767 121.223 0.159 0.000 2.046 155 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 155 L C 2.730 179.538 176.870 -0.104 0.000 1.077 155 L CA 1.110 55.949 54.840 -0.001 0.000 0.747 155 L CB -0.780 41.251 42.059 -0.046 0.000 0.896 155 L HN 0.253 nan 8.230 nan 0.000 0.432 156 V N -3.628 116.213 119.914 -0.121 0.000 3.141 156 V HA -0.102 4.018 4.120 -0.000 0.000 0.265 156 V C 1.942 177.938 176.094 -0.162 0.000 1.126 156 V CA 1.648 63.831 62.300 -0.195 0.000 1.141 156 V CB -1.215 30.399 31.823 -0.349 0.000 0.743 156 V HN 0.593 nan 8.190 nan 0.000 0.492 157 T N -2.353 112.153 114.554 -0.079 0.000 3.105 157 T HA 0.408 4.757 4.350 -0.000 0.000 0.253 157 T C 0.482 175.183 174.700 0.001 0.000 1.047 157 T CA -0.303 61.786 62.100 -0.017 0.000 0.944 157 T CB -0.389 68.511 68.868 0.054 0.000 1.016 157 T HN 0.396 nan 8.240 nan 0.000 0.544 158 L N 2.114 123.329 121.223 -0.013 0.000 2.483 158 L HA 0.287 4.627 4.340 -0.000 0.000 0.276 158 L C -2.137 174.734 176.870 0.002 0.000 1.213 158 L CA -2.086 52.755 54.840 0.000 0.000 0.843 158 L CB 0.083 42.138 42.059 -0.007 0.000 1.107 158 L HN -0.020 nan 8.230 nan 0.000 0.487 159 P HA 0.034 nan 4.420 nan 0.000 0.263 159 P C 0.629 177.937 177.300 0.012 0.000 1.195 159 P CA 0.814 63.921 63.100 0.011 0.000 0.762 159 P CB 0.697 32.404 31.700 0.012 0.000 0.799 160 G N 1.419 110.226 108.800 0.012 0.000 2.194 160 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.236 160 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.236 160 G C 0.072 174.984 174.900 0.020 0.000 0.987 160 G CA -0.240 44.870 45.100 0.017 0.000 0.635 160 G HN 0.526 nan 8.290 nan 0.000 0.520 161 V N 1.130 121.047 119.914 0.006 0.000 2.461 161 V HA 0.608 4.728 4.120 -0.000 0.000 0.275 161 V C 1.373 177.463 176.094 -0.006 0.000 1.047 161 V CA 0.960 63.258 62.300 -0.004 0.000 0.955 161 V CB 1.435 33.230 31.823 -0.048 0.000 0.988 161 V HN 0.724 nan 8.190 nan 0.000 0.471 162 G N 2.891 111.699 108.800 0.013 0.000 3.441 162 G HA2 0.667 4.627 3.960 -0.000 0.000 0.263 162 G HA3 0.667 4.627 3.960 -0.000 0.000 0.263 162 G C 0.082 174.981 174.900 -0.002 0.000 1.014 162 G CA 0.681 45.786 45.100 0.009 0.000 0.833 162 G HN 1.098 nan 8.290 nan 0.000 0.514 163 A N -0.595 122.227 122.820 0.004 0.000 2.544 163 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 163 A C -2.475 175.123 177.584 0.023 0.000 1.055 163 A CA -0.592 51.438 52.037 -0.011 0.000 0.651 163 A CB 1.143 20.175 19.000 0.054 0.000 1.296 163 A HN 0.830 nan 8.150 nan 0.000 0.431 164 L N 0.390 121.619 121.223 0.009 0.000 2.409 164 L HA 0.682 5.022 4.340 -0.000 0.000 0.272 164 L C -0.436 176.528 176.870 0.157 0.000 0.980 164 L CA -0.255 54.622 54.840 0.061 0.000 0.826 164 L CB 1.743 43.797 42.059 -0.008 0.000 1.268 164 L HN 0.704 nan 8.230 nan 0.000 0.407 165 K N 3.687 124.204 120.400 0.194 0.000 2.264 165 K HA 0.338 4.658 4.320 -0.000 0.000 0.277 165 K C -0.783 175.903 176.600 0.144 0.000 1.067 165 K CA -0.476 55.892 56.287 0.134 0.000 0.900 165 K CB 0.941 33.311 32.500 -0.216 0.000 1.124 165 K HN 0.715 nan 8.250 nan 0.000 0.469 166 Q N 3.182 123.043 119.800 0.101 0.000 2.569 166 Q HA 0.148 4.488 4.340 -0.000 0.000 0.226 166 Q C -1.205 174.811 176.000 0.027 0.000 1.136 166 Q CA -0.121 55.730 55.803 0.080 0.000 0.947 166 Q CB 0.924 29.700 28.738 0.064 0.000 1.218 166 Q HN 0.442 nan 8.270 nan 0.000 0.547 167 T N 2.406 116.958 114.554 -0.003 0.000 3.579 167 T HA 0.373 4.723 4.350 -0.000 0.000 0.328 167 T C -0.834 173.763 174.700 -0.171 0.000 1.481 167 T CA -0.144 61.798 62.100 -0.263 0.000 1.144 167 T CB -0.135 68.563 68.868 -0.283 0.000 1.205 167 T HN 0.422 nan 8.240 nan 0.000 0.812 168 S N 0.678 116.418 115.700 0.068 0.000 2.540 168 S HA 0.608 5.078 4.470 -0.000 0.000 0.275 168 S C 1.009 175.832 174.600 0.372 0.000 1.123 168 S CA -0.575 57.789 58.200 0.273 0.000 0.907 168 S CB 1.520 64.804 63.200 0.140 0.000 1.081 168 S HN 0.475 nan 8.310 nan 0.000 0.476 169 G N 1.487 110.482 108.800 0.325 0.000 3.141 169 G HA2 0.122 4.082 3.960 -0.000 0.000 0.218 169 G HA3 0.122 4.082 3.960 -0.000 0.000 0.218 169 G C 0.059 175.029 174.900 0.118 0.000 1.170 169 G CA -0.137 45.071 45.100 0.180 0.000 0.769 169 G HN 0.684 nan 8.290 nan 0.000 0.546 170 D N 1.096 121.569 120.400 0.121 0.000 2.402 170 D HA 0.139 4.779 4.640 -0.000 0.000 0.235 170 D C 1.420 177.787 176.300 0.110 0.000 1.226 170 D CA -0.315 53.748 54.000 0.105 0.000 0.918 170 D CB 0.474 41.327 40.800 0.089 0.000 1.043 170 D HN 0.076 nan 8.370 nan 0.000 0.506 171 L N 3.581 124.873 121.223 0.116 0.000 2.554 171 L HA -0.077 4.262 4.340 -0.000 0.000 0.226 171 L C 1.561 178.527 176.870 0.160 0.000 1.137 171 L CA 0.110 55.016 54.840 0.110 0.000 0.863 171 L CB -0.305 41.804 42.059 0.084 0.000 0.985 171 L HN 0.445 nan 8.230 nan 0.000 0.451 172 Y N 1.252 121.564 120.300 0.019 0.000 2.206 172 Y HA -0.218 4.332 4.550 -0.000 0.000 0.292 172 Y C 2.564 178.473 175.900 0.015 0.000 1.123 172 Y CA 1.511 59.618 58.100 0.013 0.000 1.142 172 Y CB -0.370 38.096 38.460 0.010 0.000 1.006 172 Y HN 0.181 nan 8.280 nan 0.000 0.518 173 Q N -0.512 119.273 119.800 -0.025 0.000 2.119 173 Q HA -0.223 4.117 4.340 -0.000 0.000 0.201 173 Q C 2.264 178.240 176.000 -0.040 0.000 0.972 173 Q CA 1.836 57.560 55.803 -0.131 0.000 0.847 173 Q CB -0.183 28.512 28.738 -0.073 0.000 0.903 173 Q HN 0.517 nan 8.270 nan 0.000 0.433 174 M N 0.802 120.416 119.600 0.023 0.000 2.108 174 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 174 M C 1.902 178.217 176.300 0.025 0.000 1.066 174 M CA 1.761 57.079 55.300 0.031 0.000 1.107 174 M CB -0.256 32.372 32.600 0.047 0.000 1.356 174 M HN 0.193 nan 8.290 nan 0.000 0.406 175 E N -0.184 120.043 120.200 0.044 0.000 2.072 175 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 175 E C 1.911 178.521 176.600 0.017 0.000 0.985 175 E CA 1.598 58.026 56.400 0.047 0.000 0.801 175 E CB -0.255 29.504 29.700 0.098 0.000 0.750 175 E HN 0.737 nan 8.360 nan 0.000 0.452 176 Q N 0.047 119.829 119.800 -0.029 0.000 2.124 176 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 176 Q C 2.454 178.427 176.000 -0.045 0.000 0.977 176 Q CA 1.408 57.164 55.803 -0.079 0.000 0.850 176 Q CB -0.068 28.541 28.738 -0.215 0.000 0.901 176 Q HN 0.356 nan 8.270 nan 0.000 0.429 177 I N 0.277 120.844 120.570 -0.006 0.000 2.202 177 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 177 I C 2.526 178.701 176.117 0.097 0.000 1.091 177 I CA 0.925 62.275 61.300 0.084 0.000 1.368 177 I CB -0.135 37.911 38.000 0.077 0.000 1.058 177 I HN 0.094 nan 8.210 nan 0.000 0.410 178 R N 1.546 122.071 120.500 0.042 0.000 2.081 178 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 178 R C 2.277 178.578 176.300 0.001 0.000 1.131 178 R CA 1.682 57.799 56.100 0.029 0.000 0.960 178 R CB -0.577 29.729 30.300 0.011 0.000 0.856 178 R HN 0.205 nan 8.270 nan 0.000 0.436 179 R N -0.117 120.371 120.500 -0.020 0.000 2.081 179 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 179 R C 1.909 178.149 176.300 -0.101 0.000 1.131 179 R CA 1.914 57.988 56.100 -0.043 0.000 0.960 179 R CB -0.274 30.008 30.300 -0.031 0.000 0.856 179 R HN 0.275 nan 8.270 nan 0.000 0.436 180 E N -0.280 119.812 120.200 -0.181 0.000 2.158 180 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 180 E C -0.318 175.925 176.600 -0.596 0.000 0.982 180 E CA 1.020 57.177 56.400 -0.406 0.000 0.823 180 E CB 0.313 29.689 29.700 -0.539 0.000 0.766 180 E HN 0.452 nan 8.360 nan 0.000 0.468 181 H N -0.698 118.359 119.070 -0.020 0.000 2.541 181 H HA 0.218 4.773 4.556 -0.000 0.000 0.246 181 H C -2.067 173.247 175.328 -0.023 0.000 1.341 181 H CA -1.909 54.127 56.048 -0.020 0.000 1.469 181 H CB 1.295 31.043 29.762 -0.024 0.000 1.472 181 H HN 0.105 nan 8.280 nan 0.000 0.503 182 P HA -0.142 nan 4.420 nan 0.000 0.217 182 P C 0.775 178.087 177.300 0.021 0.000 1.148 182 P CA 1.301 64.413 63.100 0.019 0.000 0.828 182 P CB 0.491 32.192 31.700 0.003 0.000 0.783 183 D N -1.771 118.648 120.400 0.031 0.000 2.369 183 D HA 0.080 4.719 4.640 -0.000 0.000 0.211 183 D C 0.542 176.842 176.300 -0.000 0.000 1.077 183 D CA -0.180 53.827 54.000 0.013 0.000 0.842 183 D CB -0.229 40.579 40.800 0.014 0.000 0.947 183 D HN 0.113 nan 8.370 nan 0.000 0.509 184 L N 1.574 122.804 121.223 0.011 0.000 2.453 184 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 184 L C -0.247 176.570 176.870 -0.089 0.000 1.182 184 L CA -0.130 54.689 54.840 -0.035 0.000 0.858 184 L CB 0.975 43.016 42.059 -0.030 0.000 1.120 184 L HN -0.280 nan 8.230 nan 0.000 0.474 185 V N 6.825 126.655 119.914 -0.140 0.000 2.470 185 V HA 0.157 4.277 4.120 -0.000 0.000 0.276 185 V C -0.014 175.866 176.094 -0.356 0.000 1.040 185 V CA -0.185 61.955 62.300 -0.267 0.000 1.008 185 V CB 0.801 32.445 31.823 -0.298 0.000 0.990 185 V HN 0.606 nan 8.190 nan 0.000 0.477 186 L N 7.720 128.728 121.223 -0.358 0.000 2.377 186 L HA 0.525 4.865 4.340 -0.000 0.000 0.270 186 L C -0.982 175.751 176.870 -0.229 0.000 0.991 186 L CA -0.261 54.430 54.840 -0.248 0.000 0.851 186 L CB 1.087 43.083 42.059 -0.106 0.000 1.218 186 L HN 0.509 nan 8.230 nan 0.000 0.420 187 Y N 2.911 123.206 120.300 -0.010 0.000 2.336 187 Y HA 0.318 4.868 4.550 -0.000 0.000 0.335 187 Y C 0.784 176.682 175.900 -0.005 0.000 1.046 187 Y CA -0.340 57.755 58.100 -0.008 0.000 1.198 187 Y CB 0.562 38.977 38.460 -0.075 0.000 1.182 187 Y HN 0.649 nan 8.280 nan 0.000 0.502 188 N N 1.446 120.268 118.700 0.203 0.000 2.475 188 N HA 0.175 4.915 4.740 -0.000 0.000 0.267 188 N C 0.980 176.568 175.510 0.130 0.000 1.169 188 N CA 0.444 53.590 53.050 0.160 0.000 0.947 188 N CB 0.874 39.473 38.487 0.186 0.000 1.061 188 N HN 0.878 nan 8.380 nan 0.000 0.466 189 G N 2.065 110.878 108.800 0.023 0.000 2.719 189 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.211 189 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.211 189 G C -0.437 174.349 174.900 -0.190 0.000 1.140 189 G CA 0.163 45.176 45.100 -0.145 0.000 0.790 189 G HN 0.535 nan 8.290 nan 0.000 0.529 190 Y N 2.107 122.461 120.300 0.091 0.000 2.434 190 Y HA 0.291 4.841 4.550 -0.000 0.000 0.341 190 Y C 0.713 176.699 175.900 0.143 0.000 0.965 190 Y CA -1.738 56.416 58.100 0.090 0.000 1.205 190 Y CB 1.300 39.812 38.460 0.087 0.000 1.121 190 Y HN 0.006 nan 8.280 nan 0.000 0.507 191 D N 0.942 121.499 120.400 0.262 0.000 2.158 191 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 191 D C 1.734 178.251 176.300 0.362 0.000 0.995 191 D CA 1.571 55.727 54.000 0.260 0.000 0.846 191 D CB 0.066 40.959 40.800 0.154 0.000 0.941 191 D HN 0.683 nan 8.370 nan 0.000 0.456 192 E N 1.085 121.451 120.200 0.277 0.000 2.515 192 E HA -0.131 4.219 4.350 -0.000 0.000 0.201 192 E C 1.634 178.352 176.600 0.195 0.000 1.071 192 E CA 0.471 56.995 56.400 0.206 0.000 0.880 192 E CB -0.468 29.301 29.700 0.115 0.000 0.828 192 E HN 0.575 nan 8.360 nan 0.000 0.540 193 I N -4.679 116.042 120.570 0.252 0.000 3.994 193 I HA 0.292 4.462 4.170 -0.000 0.000 0.323 193 I C 1.210 177.473 176.117 0.243 0.000 1.501 193 I CA -0.752 60.668 61.300 0.201 0.000 1.112 193 I CB -0.250 37.841 38.000 0.151 0.000 1.254 193 I HN -0.246 nan 8.210 nan 0.000 0.495 194 F N 3.209 123.268 119.950 0.181 0.000 2.045 194 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 194 F C 2.503 178.383 175.800 0.133 0.000 1.114 194 F CA 2.688 60.799 58.000 0.186 0.000 1.207 194 F CB -0.231 38.949 39.000 0.301 0.000 0.964 194 F HN 0.239 nan 8.300 nan 0.000 0.486 195 A N -0.778 122.134 122.820 0.152 0.000 1.883 195 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 195 A C 2.361 179.914 177.584 -0.052 0.000 1.186 195 A CA 2.275 54.313 52.037 0.003 0.000 0.624 195 A CB -1.355 17.697 19.000 0.086 0.000 0.822 195 A HN 0.463 nan 8.150 nan 0.000 0.444 196 S N -0.582 115.123 115.700 0.009 0.000 2.402 196 S HA -0.016 4.454 4.470 -0.000 0.000 0.229 196 S C 2.014 176.604 174.600 -0.017 0.000 1.021 196 S CA 0.950 59.152 58.200 0.005 0.000 0.974 196 S CB -0.514 62.707 63.200 0.035 0.000 0.800 196 S HN 0.782 nan 8.310 nan 0.000 0.484 197 G N 1.738 110.520 108.800 -0.029 0.000 2.402 197 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.216 197 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.216 197 G C 1.316 176.149 174.900 -0.111 0.000 1.162 197 G CA 0.460 45.537 45.100 -0.039 0.000 0.777 197 G HN 0.423 nan 8.290 nan 0.000 0.539 198 L N -0.356 120.724 121.223 -0.238 0.000 2.046 198 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 198 L C 2.700 179.499 176.870 -0.118 0.000 1.077 198 L CA 0.523 55.222 54.840 -0.235 0.000 0.747 198 L CB -0.462 41.381 42.059 -0.360 0.000 0.896 198 L HN 0.213 nan 8.230 nan 0.000 0.432 199 L N 0.376 121.545 121.223 -0.090 0.000 2.083 199 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 199 L C 2.534 179.389 176.870 -0.025 0.000 1.083 199 L CA 1.940 56.753 54.840 -0.045 0.000 0.752 199 L CB -0.636 41.407 42.059 -0.028 0.000 0.899 199 L HN 0.151 nan 8.230 nan 0.000 0.433 200 A N -1.699 121.110 122.820 -0.019 0.000 2.066 200 A HA 0.332 4.652 4.320 -0.000 0.000 0.218 200 A C 1.885 179.470 177.584 0.002 0.000 1.157 200 A CA 1.187 53.227 52.037 0.006 0.000 0.670 200 A CB -0.492 18.523 19.000 0.025 0.000 0.804 200 A HN 0.686 nan 8.150 nan 0.000 0.453 201 G N -2.896 105.892 108.800 -0.020 0.000 3.246 201 G HA2 0.313 4.273 3.960 -0.000 0.000 0.218 201 G HA3 0.313 4.273 3.960 -0.000 0.000 0.218 201 G C 0.397 175.276 174.900 -0.035 0.000 0.978 201 G CA 0.062 45.150 45.100 -0.019 0.000 0.825 201 G HN 1.211 nan 8.290 nan 0.000 0.546 202 A N 1.194 123.985 122.820 -0.048 0.000 2.483 202 A HA 0.503 4.823 4.320 -0.000 0.000 0.238 202 A C 0.905 178.442 177.584 -0.079 0.000 1.070 202 A CA 1.056 53.056 52.037 -0.060 0.000 0.770 202 A CB 0.262 19.229 19.000 -0.055 0.000 1.008 202 A HN 0.663 nan 8.150 nan 0.000 0.497 203 D N 0.119 120.473 120.400 -0.077 0.000 2.501 203 D HA 0.443 5.083 4.640 -0.000 0.000 0.224 203 D C 0.352 176.644 176.300 -0.012 0.000 1.202 203 D CA 0.543 54.508 54.000 -0.059 0.000 0.829 203 D CB 0.001 40.763 40.800 -0.063 0.000 1.023 203 D HN 0.904 nan 8.370 nan 0.000 0.499 204 G N -1.773 107.049 108.800 0.037 0.000 2.325 204 G HA2 0.570 4.530 3.960 -0.000 0.000 0.295 204 G HA3 0.570 4.530 3.960 -0.000 0.000 0.295 204 G C -1.097 174.041 174.900 0.395 0.000 1.274 204 G CA -0.333 44.903 45.100 0.226 0.000 0.857 204 G HN 0.587 nan 8.290 nan 0.000 0.499 205 G N -1.297 107.850 108.800 0.578 0.000 2.601 205 G HA2 0.629 4.589 3.960 -0.000 0.000 0.291 205 G HA3 0.629 4.589 3.960 -0.000 0.000 0.291 205 G C -1.828 173.243 174.900 0.285 0.000 1.456 205 G CA -0.589 44.837 45.100 0.543 0.000 0.804 205 G HN 0.798 nan 8.290 nan 0.000 0.499 206 I N 0.593 121.101 120.570 -0.104 0.000 2.499 206 I HA 0.694 4.864 4.170 -0.000 0.000 0.288 206 I C 0.254 175.864 176.117 -0.844 0.000 1.048 206 I CA -0.603 60.367 61.300 -0.549 0.000 1.062 206 I CB 2.379 39.904 38.000 -0.791 0.000 1.238 206 I HN 0.824 nan 8.210 nan 0.000 0.426 207 G N 2.542 110.414 108.800 -1.545 0.000 2.720 207 G HA2 0.352 4.311 3.960 -0.000 0.000 0.295 207 G HA3 0.352 4.311 3.960 -0.000 0.000 0.295 207 G C -0.056 174.298 174.900 -0.910 0.000 1.437 207 G CA -0.292 44.028 45.100 -1.300 0.000 0.886 207 G HN 0.481 nan 8.290 nan 0.000 0.509 208 S N -0.099 115.360 115.700 -0.402 0.000 2.368 208 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 208 S C 2.712 177.265 174.600 -0.079 0.000 1.029 208 S CA 2.048 60.146 58.200 -0.171 0.000 0.988 208 S CB -0.234 62.978 63.200 0.021 0.000 0.838 208 S HN 1.045 nan 8.310 nan 0.000 0.462 209 T N -0.782 113.756 114.554 -0.025 0.000 3.072 209 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 209 T C 1.304 176.125 174.700 0.202 0.000 1.127 209 T CA 0.565 62.732 62.100 0.111 0.000 1.107 209 T CB -0.541 68.437 68.868 0.184 0.000 0.910 209 T HN 0.308 nan 8.240 nan 0.000 0.513 210 Y N 2.427 122.632 120.300 -0.158 0.000 2.403 210 Y HA 0.050 4.600 4.550 -0.000 0.000 0.291 210 Y C 2.406 178.259 175.900 -0.078 0.000 1.143 210 Y CA -0.481 57.526 58.100 -0.156 0.000 1.257 210 Y CB -1.073 37.239 38.460 -0.247 0.000 0.984 210 Y HN 0.349 nan 8.280 nan 0.000 0.550 211 N N 0.659 119.433 118.700 0.122 0.000 2.205 211 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 211 N C 1.693 177.334 175.510 0.218 0.000 1.015 211 N CA 1.916 55.050 53.050 0.140 0.000 0.862 211 N CB -0.163 38.389 38.487 0.108 0.000 0.986 211 N HN 0.560 nan 8.380 nan 0.000 0.429 212 I N -2.512 118.148 120.570 0.150 0.000 4.070 212 I HA 0.247 4.417 4.170 -0.000 0.000 0.328 212 I C 1.001 177.060 176.117 -0.096 0.000 1.298 212 I CA 0.163 61.575 61.300 0.187 0.000 1.173 212 I CB 0.213 38.311 38.000 0.164 0.000 1.051 212 I HN -0.089 nan 8.210 nan 0.000 0.409 213 M N -0.563 118.801 119.600 -0.393 0.000 4.494 213 M HA 0.515 4.995 4.480 -0.000 0.000 0.546 213 M C 0.779 176.494 176.300 -0.975 0.000 2.065 213 M CA -0.129 54.436 55.300 -1.224 0.000 0.552 213 M CB -0.036 32.064 32.600 -0.833 0.000 1.463 213 M HN -0.065 nan 8.290 nan 0.000 0.596 214 G N 1.624 110.137 108.800 -0.478 0.000 2.475 214 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 214 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 214 G C 0.889 175.648 174.900 -0.235 0.000 1.125 214 G CA 1.459 46.423 45.100 -0.227 0.000 0.755 214 G HN 0.957 nan 8.290 nan 0.000 0.565 215 W N 0.729 121.972 121.300 -0.094 0.000 2.392 215 W HA 0.118 4.778 4.660 -0.000 0.000 0.279 215 W C 2.269 178.707 176.519 -0.133 0.000 1.225 215 W CA 0.500 57.784 57.345 -0.101 0.000 1.233 215 W CB -0.270 29.136 29.460 -0.089 0.000 1.122 215 W HN 0.028 nan 8.180 nan 0.000 0.561 216 R N -0.416 119.690 120.500 -0.657 0.000 2.075 216 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 216 R C 2.086 178.083 176.300 -0.505 0.000 1.126 216 R CA 1.858 57.635 56.100 -0.540 0.000 0.963 216 R CB -0.924 28.898 30.300 -0.796 0.000 0.858 216 R HN 0.273 nan 8.270 nan 0.000 0.435 217 Y N 0.941 120.957 120.300 -0.474 0.000 2.242 217 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 217 Y C 2.599 178.344 175.900 -0.258 0.000 1.137 217 Y CA 0.897 58.634 58.100 -0.605 0.000 1.181 217 Y CB -0.145 37.538 38.460 -1.294 0.000 0.989 217 Y HN -0.012 nan 8.280 nan 0.000 0.527 218 Q N -0.448 119.309 119.800 -0.071 0.000 2.167 218 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 218 Q C 2.553 178.589 176.000 0.060 0.000 0.970 218 Q CA 1.311 57.132 55.803 0.030 0.000 0.855 218 Q CB -0.766 27.995 28.738 0.038 0.000 0.911 218 Q HN 0.609 nan 8.270 nan 0.000 0.438 219 G N 0.732 109.549 108.800 0.029 0.000 2.422 219 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.218 219 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.218 219 G C 1.543 176.475 174.900 0.054 0.000 1.140 219 G CA 0.259 45.384 45.100 0.042 0.000 0.775 219 G HN 0.265 nan 8.290 nan 0.000 0.545 220 I N 0.286 120.903 120.570 0.078 0.000 2.286 220 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 220 I C 2.719 178.934 176.117 0.162 0.000 1.104 220 I CA 0.308 61.695 61.300 0.145 0.000 1.397 220 I CB -0.132 38.041 38.000 0.288 0.000 1.072 220 I HN 0.008 nan 8.210 nan 0.000 0.417 221 V N 1.157 121.202 119.914 0.218 0.000 2.295 221 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 221 V C 2.544 178.688 176.094 0.083 0.000 1.049 221 V CA 2.019 64.410 62.300 0.152 0.000 1.024 221 V CB -0.669 31.262 31.823 0.181 0.000 0.648 221 V HN 0.422 nan 8.190 nan 0.000 0.447 222 K N 0.148 120.594 120.400 0.076 0.000 2.026 222 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 222 K C 2.224 178.848 176.600 0.040 0.000 1.048 222 K CA 1.563 57.880 56.287 0.051 0.000 0.929 222 K CB -0.351 32.177 32.500 0.047 0.000 0.713 222 K HN 0.407 nan 8.250 nan 0.000 0.439 223 A N 1.506 124.351 122.820 0.043 0.000 1.883 223 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 223 A C 2.151 179.750 177.584 0.025 0.000 1.186 223 A CA 1.488 53.544 52.037 0.032 0.000 0.624 223 A CB -0.684 18.335 19.000 0.033 0.000 0.822 223 A HN 0.341 nan 8.150 nan 0.000 0.444 224 L N -0.880 120.360 121.223 0.027 0.000 2.093 224 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 224 L C 2.616 179.492 176.870 0.010 0.000 1.085 224 L CA 1.786 56.634 54.840 0.013 0.000 0.755 224 L CB -0.423 41.636 42.059 0.000 0.000 0.904 224 L HN 0.464 nan 8.230 nan 0.000 0.435 225 K N 0.628 121.037 120.400 0.016 0.000 2.147 225 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 225 K C 1.554 178.161 176.600 0.012 0.000 1.049 225 K CA 1.312 57.607 56.287 0.013 0.000 0.936 225 K CB 0.140 32.652 32.500 0.020 0.000 0.722 225 K HN 0.350 nan 8.250 nan 0.000 0.446 226 E N -1.071 119.138 120.200 0.014 0.000 2.479 226 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 226 E C 0.465 177.071 176.600 0.009 0.000 1.049 226 E CA 0.323 56.730 56.400 0.012 0.000 0.870 226 E CB 0.564 30.272 29.700 0.014 0.000 0.944 226 E HN 0.549 nan 8.360 nan 0.000 0.492 227 G N 2.530 111.335 108.800 0.008 0.000 2.160 227 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 227 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 227 G C -0.035 174.869 174.900 0.007 0.000 1.008 227 G CA 0.363 45.467 45.100 0.006 0.000 0.724 227 G HN 0.286 nan 8.290 nan 0.000 0.514 228 D N 0.937 121.343 120.400 0.010 0.000 2.563 228 D HA 0.313 4.952 4.640 -0.000 0.000 0.222 228 D C 1.974 178.281 176.300 0.012 0.000 1.145 228 D CA -0.781 53.226 54.000 0.011 0.000 1.001 228 D CB -0.272 40.535 40.800 0.013 0.000 1.049 228 D HN 0.116 nan 8.370 nan 0.000 0.515 229 I N 1.535 122.110 120.570 0.009 0.000 2.163 229 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 229 I C 2.205 178.328 176.117 0.011 0.000 1.085 229 I CA 1.179 62.484 61.300 0.009 0.000 1.347 229 I CB -0.782 37.222 38.000 0.007 0.000 1.044 229 I HN 0.462 nan 8.210 nan 0.000 0.408 230 Q N 0.071 119.877 119.800 0.009 0.000 2.096 230 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 230 Q C 2.220 178.227 176.000 0.011 0.000 0.982 230 Q CA 2.395 58.203 55.803 0.009 0.000 0.850 230 Q CB -0.195 28.548 28.738 0.008 0.000 0.901 230 Q HN 0.510 nan 8.270 nan 0.000 0.422 231 T N 0.609 115.170 114.554 0.012 0.000 2.777 231 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 231 T C 1.829 176.538 174.700 0.014 0.000 1.040 231 T CA 1.121 63.229 62.100 0.013 0.000 1.141 231 T CB -0.253 68.624 68.868 0.015 0.000 0.868 231 T HN 0.396 nan 8.240 nan 0.000 0.444 232 A N 1.473 124.305 122.820 0.020 0.000 1.877 232 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 232 A C 2.305 179.905 177.584 0.027 0.000 1.186 232 A CA 1.551 53.606 52.037 0.030 0.000 0.620 232 A CB -0.651 18.369 19.000 0.032 0.000 0.822 232 A HN 0.529 nan 8.150 nan 0.000 0.443 233 Q N -0.392 119.420 119.800 0.020 0.000 2.050 233 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 233 Q C 2.121 178.128 176.000 0.011 0.000 0.980 233 Q CA 1.742 57.556 55.803 0.019 0.000 0.840 233 Q CB -0.226 28.521 28.738 0.015 0.000 0.898 233 Q HN 0.660 nan 8.270 nan 0.000 0.424 234 K N 0.500 120.903 120.400 0.006 0.000 2.097 234 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 234 K C 2.110 178.702 176.600 -0.014 0.000 1.049 234 K CA 0.991 57.278 56.287 -0.000 0.000 0.933 234 K CB -0.121 32.381 32.500 0.003 0.000 0.717 234 K HN 0.170 nan 8.250 nan 0.000 0.442 235 L N 0.644 121.853 121.223 -0.022 0.000 2.056 235 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 235 L C 2.728 179.541 176.870 -0.094 0.000 1.078 235 L CA 1.049 55.849 54.840 -0.066 0.000 0.749 235 L CB -0.315 41.700 42.059 -0.074 0.000 0.901 235 L HN 0.178 nan 8.230 nan 0.000 0.433 236 Q N -0.090 119.689 119.800 -0.035 0.000 2.084 236 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 236 Q C 2.061 178.057 176.000 -0.007 0.000 0.978 236 Q CA 2.333 58.134 55.803 -0.003 0.000 0.844 236 Q CB -0.348 28.428 28.738 0.064 0.000 0.898 236 Q HN 0.334 nan 8.270 nan 0.000 0.426 237 T N 1.030 115.581 114.554 -0.004 0.000 2.684 237 T HA -0.140 4.209 4.350 -0.000 0.000 0.267 237 T C 1.382 176.074 174.700 -0.013 0.000 1.036 237 T CA 1.458 63.558 62.100 -0.000 0.000 1.148 237 T CB -0.207 68.662 68.868 0.002 0.000 0.863 237 T HN 0.319 nan 8.240 nan 0.000 0.436 238 E N 0.561 120.741 120.200 -0.032 0.000 2.110 238 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 238 E C 2.572 179.136 176.600 -0.060 0.000 0.988 238 E CA 0.655 57.032 56.400 -0.040 0.000 0.804 238 E CB -0.724 28.948 29.700 -0.046 0.000 0.745 238 E HN 0.505 nan 8.360 nan 0.000 0.458 239 C N 1.345 120.582 119.300 -0.106 0.000 2.429 239 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 239 C C 2.359 177.348 174.990 -0.002 0.000 1.262 239 C CA 0.607 59.560 59.018 -0.109 0.000 1.733 239 C CB -1.092 26.525 27.740 -0.205 0.000 2.010 239 C HN 0.403 nan 8.230 nan 0.000 0.483 240 N N 0.830 119.538 118.700 0.014 0.000 2.270 240 N HA -0.067 4.672 4.740 -0.000 0.000 0.181 240 N C 1.674 177.196 175.510 0.019 0.000 1.016 240 N CA 0.924 53.994 53.050 0.034 0.000 0.870 240 N CB -0.306 38.203 38.487 0.036 0.000 0.979 240 N HN 0.560 nan 8.380 nan 0.000 0.431 241 K N 0.078 120.484 120.400 0.009 0.000 2.097 241 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 241 K C 1.746 178.353 176.600 0.010 0.000 1.049 241 K CA 0.776 57.068 56.287 0.009 0.000 0.933 241 K CB -0.039 32.465 32.500 0.007 0.000 0.717 241 K HN -0.012 nan 8.250 nan 0.000 0.442 242 V N 1.597 121.517 119.914 0.010 0.000 2.323 242 V HA -0.206 3.913 4.120 -0.000 0.000 0.244 242 V C 2.129 178.235 176.094 0.021 0.000 1.041 242 V CA 1.492 63.801 62.300 0.016 0.000 1.025 242 V CB -0.331 31.500 31.823 0.013 0.000 0.656 242 V HN 0.260 nan 8.190 nan 0.000 0.451 243 I N 0.178 120.768 120.570 0.034 0.000 2.286 243 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 243 I C 2.279 178.402 176.117 0.010 0.000 1.115 243 I CA 1.508 62.831 61.300 0.039 0.000 1.392 243 I CB -0.518 37.523 38.000 0.069 0.000 1.065 243 I HN 0.311 nan 8.210 nan 0.000 0.418 244 D N 0.812 121.215 120.400 0.005 0.000 2.106 244 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 244 D C 1.979 178.260 176.300 -0.033 0.000 0.997 244 D CA 1.280 55.274 54.000 -0.009 0.000 0.834 244 D CB -0.375 40.424 40.800 -0.001 0.000 0.956 244 D HN 0.170 nan 8.370 nan 0.000 0.448 245 L N 0.507 121.711 121.223 -0.031 0.000 2.017 245 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 245 L C 2.180 178.981 176.870 -0.115 0.000 1.073 245 L CA 1.474 56.273 54.840 -0.068 0.000 0.745 245 L CB -0.637 41.403 42.059 -0.031 0.000 0.894 245 L HN 0.054 nan 8.230 nan 0.000 0.432 246 L N -0.898 120.287 121.223 -0.062 0.000 2.079 246 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 246 L C 2.539 179.354 176.870 -0.091 0.000 1.081 246 L CA 1.490 56.292 54.840 -0.063 0.000 0.752 246 L CB -0.525 41.530 42.059 -0.007 0.000 0.896 246 L HN 0.315 nan 8.230 nan 0.000 0.433 247 I N -0.359 120.167 120.570 -0.074 0.000 2.394 247 I HA -0.276 3.893 4.170 -0.000 0.000 0.251 247 I C 2.701 178.755 176.117 -0.105 0.000 1.136 247 I CA 1.135 62.391 61.300 -0.075 0.000 1.425 247 I CB -0.269 37.704 38.000 -0.045 0.000 1.079 247 I HN 0.259 nan 8.210 nan 0.000 0.425 248 K N 0.804 121.116 120.400 -0.147 0.000 2.057 248 K HA -0.188 4.131 4.320 -0.000 0.000 0.206 248 K C 2.135 178.514 176.600 -0.368 0.000 1.050 248 K CA 2.059 58.223 56.287 -0.206 0.000 0.935 248 K CB -0.077 32.284 32.500 -0.232 0.000 0.715 248 K HN 0.402 nan 8.250 nan 0.000 0.439 249 T N -2.639 111.623 114.554 -0.487 0.000 3.023 249 T HA 0.163 4.513 4.350 -0.000 0.000 0.266 249 T C 0.706 175.317 174.700 -0.149 0.000 1.093 249 T CA 0.467 62.278 62.100 -0.483 0.000 1.129 249 T CB 0.117 68.756 68.868 -0.382 0.000 0.899 249 T HN 0.355 nan 8.240 nan 0.000 0.491 250 G N 0.732 109.459 108.800 -0.123 0.000 3.438 250 G HA2 0.076 4.036 3.960 -0.000 0.000 0.684 250 G HA3 0.076 4.036 3.960 -0.000 0.000 0.684 250 G C -0.181 174.650 174.900 -0.115 0.000 1.192 250 G CA -0.245 44.805 45.100 -0.083 0.000 1.013 250 G HN 0.355 nan 8.290 nan 0.000 0.530 251 L N 3.230 124.346 121.223 -0.177 0.000 1.956 251 L HA 0.088 4.428 4.340 -0.000 0.000 0.216 251 L C 2.774 179.641 176.870 -0.004 0.000 1.073 251 L CA 2.736 57.495 54.840 -0.136 0.000 0.762 251 L CB -0.823 41.108 42.059 -0.214 0.000 0.889 251 L HN 0.660 nan 8.230 nan 0.000 0.433 252 F N 0.809 120.669 119.950 -0.150 0.000 2.102 252 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 252 F C 2.718 178.425 175.800 -0.155 0.000 1.105 252 F CA 1.691 59.576 58.000 -0.190 0.000 1.239 252 F CB -1.504 37.289 39.000 -0.344 0.000 0.991 252 F HN 0.267 nan 8.300 nan 0.000 0.474 253 R N 0.419 120.926 120.500 0.012 0.000 2.115 253 R HA -0.019 4.320 4.340 -0.000 0.000 0.230 253 R C 2.391 178.703 176.300 0.020 0.000 1.111 253 R CA 1.456 57.559 56.100 0.006 0.000 0.976 253 R CB -1.536 28.765 30.300 0.002 0.000 0.870 253 R HN 0.297 nan 8.270 nan 0.000 0.445 254 G N 1.980 110.789 108.800 0.015 0.000 2.402 254 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.216 254 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.216 254 G C 1.562 176.493 174.900 0.052 0.000 1.162 254 G CA 0.606 45.721 45.100 0.026 0.000 0.777 254 G HN 0.171 nan 8.290 nan 0.000 0.539 255 L N -0.014 121.244 121.223 0.059 0.000 2.017 255 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 255 L C 2.990 179.888 176.870 0.048 0.000 1.073 255 L CA 1.382 56.263 54.840 0.068 0.000 0.745 255 L CB -0.291 41.815 42.059 0.079 0.000 0.894 255 L HN 0.162 nan 8.230 nan 0.000 0.432 256 K N -0.750 119.664 120.400 0.023 0.000 2.097 256 K HA -0.142 4.177 4.320 -0.000 0.000 0.206 256 K C 2.058 178.652 176.600 -0.009 0.000 1.049 256 K CA 1.778 58.060 56.287 -0.009 0.000 0.933 256 K CB -0.281 32.202 32.500 -0.029 0.000 0.717 256 K HN 0.299 nan 8.250 nan 0.000 0.442 257 T N 0.986 115.539 114.554 -0.001 0.000 2.777 257 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 257 T C 2.015 176.728 174.700 0.021 0.000 1.040 257 T CA 1.090 63.170 62.100 -0.033 0.000 1.141 257 T CB -0.146 68.740 68.868 0.030 0.000 0.868 257 T HN -0.053 nan 8.240 nan 0.000 0.444 258 V N 1.583 121.571 119.914 0.124 0.000 2.343 258 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 258 V C 2.476 178.640 176.094 0.116 0.000 1.051 258 V CA 1.482 63.899 62.300 0.196 0.000 1.036 258 V CB -0.659 31.259 31.823 0.159 0.000 0.654 258 V HN 0.443 nan 8.190 nan 0.000 0.451 259 L N -0.533 120.716 121.223 0.043 0.000 2.131 259 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 259 L C 2.553 179.376 176.870 -0.078 0.000 1.092 259 L CA 1.812 56.623 54.840 -0.049 0.000 0.759 259 L CB -0.746 41.280 42.059 -0.056 0.000 0.903 259 L HN 0.489 nan 8.230 nan 0.000 0.435 260 H N -0.645 118.325 119.070 -0.167 0.000 2.326 260 H HA -0.204 4.352 4.556 -0.000 0.000 0.301 260 H C 1.896 177.110 175.328 -0.190 0.000 1.081 260 H CA 1.824 57.733 56.048 -0.232 0.000 1.334 260 H CB -0.154 29.392 29.762 -0.361 0.000 1.385 260 H HN 0.217 nan 8.280 nan 0.000 0.504 261 Y N -0.287 119.943 120.300 -0.117 0.000 2.497 261 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 261 Y C 1.952 177.769 175.900 -0.139 0.000 1.137 261 Y CA 0.770 58.776 58.100 -0.157 0.000 1.285 261 Y CB -0.266 38.179 38.460 -0.025 0.000 0.991 261 Y HN 0.311 nan 8.280 nan 0.000 0.556 262 M N -0.582 119.009 119.600 -0.014 0.000 2.494 262 M HA 0.017 4.496 4.480 -0.000 0.000 0.232 262 M C -0.283 175.911 176.300 -0.177 0.000 1.137 262 M CA 0.521 55.772 55.300 -0.082 0.000 1.012 262 M CB 0.232 32.744 32.600 -0.148 0.000 1.567 262 M HN 0.078 nan 8.290 nan 0.000 0.486 263 D N -0.371 119.917 120.400 -0.186 0.000 2.870 263 D HA -0.143 4.497 4.640 -0.000 0.000 0.228 263 D C 0.696 176.884 176.300 -0.186 0.000 1.147 263 D CA 0.366 54.257 54.000 -0.181 0.000 0.757 263 D CB -1.367 39.360 40.800 -0.121 0.000 1.091 263 D HN 0.239 nan 8.370 nan 0.000 0.429 264 V N -0.915 118.859 119.914 -0.234 0.000 2.690 264 V HA 0.030 4.150 4.120 -0.000 0.000 0.240 264 V C 1.165 177.183 176.094 -0.126 0.000 1.078 264 V CA 0.549 62.704 62.300 -0.241 0.000 1.102 264 V CB 0.789 32.350 31.823 -0.437 0.000 0.800 264 V HN 0.065 nan 8.190 nan 0.000 0.479 265 V N 0.960 120.823 119.914 -0.085 0.000 2.370 265 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 265 V C 1.206 177.349 176.094 0.082 0.000 1.029 265 V CA 0.214 62.499 62.300 -0.025 0.000 0.870 265 V CB 1.222 33.023 31.823 -0.036 0.000 0.984 265 V HN 0.347 nan 8.190 nan 0.000 0.451 266 S N 3.697 119.426 115.700 0.049 0.000 2.356 266 S HA -0.026 4.444 4.470 -0.000 0.000 0.223 266 S C 0.594 175.212 174.600 0.030 0.000 1.032 266 S CA 0.982 59.234 58.200 0.087 0.000 1.005 266 S CB 0.128 63.346 63.200 0.031 0.000 0.867 266 S HN 0.553 nan 8.310 nan 0.000 0.449 267 V N 3.316 123.199 119.914 -0.053 0.000 2.409 267 V HA 0.295 4.415 4.120 -0.000 0.000 0.290 267 V C -2.234 173.786 176.094 -0.123 0.000 1.017 267 V CA -1.583 60.633 62.300 -0.141 0.000 0.841 267 V CB 1.837 33.628 31.823 -0.054 0.000 1.003 267 V HN 0.149 nan 8.190 nan 0.000 0.426 268 P HA 0.137 nan 4.420 nan 0.000 0.259 268 P C 0.009 177.285 177.300 -0.040 0.000 1.480 268 P CA 0.061 63.088 63.100 -0.122 0.000 0.842 268 P CB 0.237 31.827 31.700 -0.184 0.000 1.513 269 L N -0.271 120.960 121.223 0.013 0.000 2.418 269 L HA 0.275 4.615 4.340 -0.000 0.000 0.265 269 L C 0.852 177.833 176.870 0.185 0.000 1.143 269 L CA -0.482 54.405 54.840 0.078 0.000 0.809 269 L CB 0.702 42.806 42.059 0.075 0.000 1.124 269 L HN 0.042 nan 8.230 nan 0.000 0.456 270 C N 1.035 120.437 119.300 0.170 0.000 2.505 270 C HA 0.490 4.950 4.460 -0.000 0.000 0.358 270 C C 0.478 175.592 174.990 0.207 0.000 1.226 270 C CA -0.817 58.341 59.018 0.233 0.000 1.900 270 C CB 1.788 29.560 27.740 0.053 0.000 2.306 270 C HN 0.736 nan 8.230 nan 0.000 0.512 271 R N 1.368 121.988 120.500 0.200 0.000 2.441 271 R HA 0.246 4.585 4.340 -0.000 0.000 0.284 271 R C -0.137 176.271 176.300 0.180 0.000 1.070 271 R CA -0.472 55.642 56.100 0.022 0.000 1.047 271 R CB 0.572 30.773 30.300 -0.165 0.000 1.016 271 R HN 0.533 nan 8.270 nan 0.000 0.477 272 K N 3.075 123.513 120.400 0.063 0.000 2.440 272 K HA 0.006 4.326 4.320 -0.000 0.000 0.270 272 K C -1.365 175.238 176.600 0.004 0.000 0.980 272 K CA -0.937 55.377 56.287 0.046 0.000 0.953 272 K CB 0.343 32.846 32.500 0.006 0.000 0.925 272 K HN 0.491 nan 8.250 nan 0.000 0.497 273 P HA -0.039 nan 4.420 nan 0.000 0.239 273 P C -0.166 177.088 177.300 -0.076 0.000 1.184 273 P CA 0.236 63.280 63.100 -0.093 0.000 0.760 273 P CB 0.132 31.748 31.700 -0.141 0.000 0.884 274 F N 1.467 121.443 119.950 0.043 0.000 2.543 274 F HA 0.330 4.857 4.527 -0.000 0.000 0.375 274 F C 1.804 177.629 175.800 0.041 0.000 1.075 274 F CA 0.370 58.401 58.000 0.052 0.000 1.225 274 F CB 0.179 39.237 39.000 0.096 0.000 1.099 274 F HN -0.092 nan 8.300 nan 0.000 0.561 275 G N 3.869 112.809 108.800 0.234 0.000 2.535 275 G HA2 0.593 4.553 3.960 -0.000 0.000 0.303 275 G HA3 0.593 4.553 3.960 -0.000 0.000 0.303 275 G C -2.582 172.399 174.900 0.136 0.000 1.237 275 G CA -1.298 43.888 45.100 0.143 0.000 0.986 275 G HN 0.417 nan 8.290 nan 0.000 0.494 276 P HA 0.271 nan 4.420 nan 0.000 0.276 276 P C -0.222 177.135 177.300 0.095 0.000 1.261 276 P CA -0.394 62.754 63.100 0.080 0.000 0.800 276 P CB 1.147 32.881 31.700 0.056 0.000 1.066 277 V N 1.397 121.367 119.914 0.093 0.000 2.715 277 V HA 0.010 4.130 4.120 -0.000 0.000 0.299 277 V C 0.979 177.167 176.094 0.156 0.000 1.054 277 V CA 0.078 62.461 62.300 0.139 0.000 1.077 277 V CB 0.104 32.009 31.823 0.137 0.000 0.972 277 V HN 0.594 nan 8.190 nan 0.000 0.484 278 D N 3.440 123.977 120.400 0.228 0.000 2.401 278 D HA 0.015 4.655 4.640 -0.000 0.000 0.254 278 D C 1.245 177.582 176.300 0.062 0.000 1.192 278 D CA 0.181 54.246 54.000 0.110 0.000 0.885 278 D CB 0.956 41.780 40.800 0.040 0.000 1.147 278 D HN 0.667 nan 8.370 nan 0.000 0.478 279 E N 2.797 123.012 120.200 0.026 0.000 2.284 279 E HA -0.266 4.083 4.350 -0.000 0.000 0.200 279 E C 1.705 178.297 176.600 -0.013 0.000 1.008 279 E CA 1.039 57.456 56.400 0.030 0.000 0.829 279 E CB 0.034 29.746 29.700 0.019 0.000 0.744 279 E HN 0.619 nan 8.360 nan 0.000 0.491 280 K N 0.002 120.319 120.400 -0.138 0.000 2.362 280 K HA -0.153 4.167 4.320 -0.000 0.000 0.200 280 K C 1.008 177.497 176.600 -0.184 0.000 1.046 280 K CA 1.203 57.363 56.287 -0.213 0.000 0.952 280 K CB -0.095 32.193 32.500 -0.353 0.000 0.753 280 K HN 0.157 nan 8.250 nan 0.000 0.466 281 Y N 1.297 121.627 120.300 0.049 0.000 2.482 281 Y HA 0.215 4.764 4.550 -0.000 0.000 0.270 281 Y C 1.793 177.739 175.900 0.077 0.000 1.152 281 Y CA -0.389 57.745 58.100 0.056 0.000 1.292 281 Y CB -0.054 38.441 38.460 0.058 0.000 1.070 281 Y HN -0.090 nan 8.280 nan 0.000 0.528 282 L N 0.341 121.695 121.223 0.217 0.000 2.042 282 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 282 L C -0.388 176.549 176.870 0.112 0.000 1.076 282 L CA 1.464 56.436 54.840 0.220 0.000 0.749 282 L CB -1.744 40.444 42.059 0.214 0.000 0.893 282 L HN 0.164 nan 8.230 nan 0.000 0.432 283 P HA -0.177 nan 4.420 nan 0.000 0.215 283 P C 1.307 178.609 177.300 0.005 0.000 1.157 283 P CA 1.358 64.460 63.100 0.003 0.000 0.868 283 P CB 0.046 31.755 31.700 0.015 0.000 0.788 284 E N -0.712 119.528 120.200 0.066 0.000 2.106 284 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 284 E C 2.027 178.664 176.600 0.062 0.000 0.984 284 E CA 0.833 57.274 56.400 0.069 0.000 0.806 284 E CB -0.613 29.156 29.700 0.114 0.000 0.750 284 E HN 0.237 nan 8.360 nan 0.000 0.458 285 L N 0.989 122.275 121.223 0.105 0.000 2.093 285 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 285 L C 2.619 179.536 176.870 0.078 0.000 1.085 285 L CA 1.075 56.004 54.840 0.147 0.000 0.755 285 L CB -0.260 41.958 42.059 0.265 0.000 0.904 285 L HN 0.041 nan 8.230 nan 0.000 0.435 286 K N 0.395 120.691 120.400 -0.173 0.000 2.057 286 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 286 K C 2.161 178.622 176.600 -0.231 0.000 1.050 286 K CA 1.228 57.158 56.287 -0.595 0.000 0.935 286 K CB -0.061 31.911 32.500 -0.880 0.000 0.715 286 K HN 0.244 nan 8.250 nan 0.000 0.439 287 A N 1.309 124.057 122.820 -0.119 0.000 1.933 287 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 287 A C 2.019 179.601 177.584 -0.003 0.000 1.175 287 A CA 1.325 53.331 52.037 -0.051 0.000 0.628 287 A CB -0.593 18.393 19.000 -0.023 0.000 0.814 287 A HN 0.397 nan 8.150 nan 0.000 0.444 288 L N -0.157 121.081 121.223 0.024 0.000 2.046 288 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 288 L C 2.623 179.546 176.870 0.088 0.000 1.077 288 L CA 2.235 57.111 54.840 0.060 0.000 0.747 288 L CB -0.957 41.146 42.059 0.073 0.000 0.896 288 L HN 0.332 nan 8.230 nan 0.000 0.432 289 A N -0.905 121.971 122.820 0.094 0.000 1.908 289 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 289 A C 2.130 179.773 177.584 0.099 0.000 1.181 289 A CA 1.789 53.904 52.037 0.129 0.000 0.627 289 A CB -0.589 18.513 19.000 0.169 0.000 0.818 289 A HN 0.659 nan 8.150 nan 0.000 0.445 290 Q N -0.650 119.175 119.800 0.042 0.000 2.050 290 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 290 Q C 2.270 178.301 176.000 0.050 0.000 0.980 290 Q CA 1.872 57.692 55.803 0.028 0.000 0.840 290 Q CB -0.506 28.227 28.738 -0.009 0.000 0.898 290 Q HN 0.926 nan 8.270 nan 0.000 0.424 291 Q N 0.682 120.517 119.800 0.058 0.000 2.084 291 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 291 Q C 2.207 178.279 176.000 0.119 0.000 0.978 291 Q CA 1.002 56.847 55.803 0.072 0.000 0.844 291 Q CB -0.043 28.735 28.738 0.066 0.000 0.898 291 Q HN 0.351 nan 8.270 nan 0.000 0.426 292 L N -0.150 121.177 121.223 0.174 0.000 2.093 292 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 292 L C 2.641 179.655 176.870 0.239 0.000 1.085 292 L CA 0.957 55.984 54.840 0.311 0.000 0.755 292 L CB -0.317 41.972 42.059 0.384 0.000 0.904 292 L HN 0.374 nan 8.230 nan 0.000 0.435 293 M N -1.048 118.647 119.600 0.160 0.000 2.175 293 M HA -0.179 4.300 4.480 -0.000 0.000 0.264 293 M C 2.292 178.595 176.300 0.006 0.000 1.063 293 M CA 1.418 56.769 55.300 0.085 0.000 1.119 293 M CB -0.260 32.389 32.600 0.082 0.000 1.377 293 M HN 0.251 nan 8.290 nan 0.000 0.415 294 Q N 0.020 119.831 119.800 0.019 0.000 2.172 294 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 294 Q C 1.690 177.669 176.000 -0.036 0.000 0.964 294 Q CA 1.172 56.970 55.803 -0.009 0.000 0.855 294 Q CB -0.382 28.360 28.738 0.007 0.000 0.918 294 Q HN 0.615 nan 8.270 nan 0.000 0.444 295 E N 0.731 120.924 120.200 -0.012 0.000 2.153 295 E HA -0.107 4.242 4.350 -0.000 0.000 0.194 295 E C 0.334 176.805 176.600 -0.214 0.000 0.988 295 E CA 0.244 56.626 56.400 -0.029 0.000 0.811 295 E CB 0.335 30.115 29.700 0.133 0.000 0.746 295 E HN 0.217 nan 8.360 nan 0.000 0.466 296 R N 0.000 120.282 120.500 -0.363 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 296 R CA 0.000 55.768 56.100 -0.553 0.000 0.921 296 R CB 0.000 29.923 30.300 -0.629 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535