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 1po9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDYTAAGFT LLQGAHLYAP EDRGICDVLV ANGKIIAVAS NIPSDIVPNC DATA SEQUENCE TVVDLSGQIL CPGFIDQHVH LIGGGGEAGP TTRTPEVALS RLTEAGVTSV DATA SEQUENCE VGLLGTDSIS RHPESLLAKT RALNEEGISA WMLTGAYHVP SRTITGSVEK DATA SEQUENCE DVAIIDRVIG VXCAISDHRS AAPDVYHLAN MAAESRVGGL LGGKPGVTVF DATA SEQUENCE HMGDSKKALQ PIYDLLENCD VPISKLLPTH VNRNVPLFEQ ALEFARKGGT DATA SEQUENCE IDITSSIDEP VAPAEGIARA VQAGIPLARV TLSSDGNGXX XXXXXXXXXX DATA SEQUENCE XXXVAGFETL LETVQVLVKD YDFSISDALR PLTSSVAGFL NLTGKGEILP DATA SEQUENCE GNDADLLVMT PELRIEQVYA RGKLMVKDGK ACVKGTFE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 3.226 123.776 120.570 -0.032 0.000 2.683 2 I HA -0.005 4.172 4.170 0.012 0.000 0.286 2 I C 0.309 176.220 176.117 -0.343 0.000 1.175 2 I CA 0.385 61.559 61.300 -0.211 0.000 1.429 2 I CB 0.322 38.145 38.000 -0.294 0.000 1.371 2 I HN 0.584 nan 8.210 nan 0.000 0.569 3 D N 5.862 126.056 120.400 -0.344 0.000 2.277 3 D HA 0.137 4.784 4.640 0.012 0.000 0.249 3 D C -0.403 175.675 176.300 -0.371 0.000 1.134 3 D CA 0.129 53.987 54.000 -0.236 0.000 0.863 3 D CB 0.503 41.231 40.800 -0.119 0.000 1.143 3 D HN 0.340 nan 8.370 nan 0.000 0.458 4 Y N 1.152 121.482 120.300 0.049 0.000 2.641 4 Y HA 0.090 4.647 4.550 0.012 0.000 0.248 4 Y C 2.234 178.132 175.900 -0.003 0.000 1.170 4 Y CA -0.044 58.092 58.100 0.060 0.000 1.201 4 Y CB 0.347 38.917 38.460 0.185 0.000 1.232 4 Y HN 0.491 nan 8.280 nan 0.000 0.537 5 T N -2.556 112.058 114.554 0.100 0.000 2.849 5 T HA -0.239 4.118 4.350 0.012 0.000 0.270 5 T C 2.156 176.831 174.700 -0.041 0.000 1.066 5 T CA 1.161 63.282 62.100 0.036 0.000 1.130 5 T CB -0.243 68.640 68.868 0.026 0.000 0.864 5 T HN 0.336 nan 8.240 nan 0.000 0.481 6 A N 1.648 124.435 122.820 -0.056 0.000 2.024 6 A HA 0.290 4.617 4.320 0.012 0.000 0.220 6 A C 2.762 180.249 177.584 -0.162 0.000 1.164 6 A CA 1.689 53.675 52.037 -0.086 0.000 0.643 6 A CB -1.239 17.720 19.000 -0.067 0.000 0.806 6 A HN 0.793 nan 8.150 nan 0.000 0.451 7 A N -1.379 121.264 122.820 -0.295 0.000 2.014 7 A HA 0.341 4.668 4.320 0.012 0.000 0.218 7 A C 2.005 179.289 177.584 -0.500 0.000 1.163 7 A CA 1.391 53.071 52.037 -0.595 0.000 0.652 7 A CB -1.114 17.015 19.000 -1.452 0.000 0.808 7 A HN 1.936 nan 8.150 nan 0.000 0.449 8 G N -1.216 107.406 108.800 -0.296 0.000 2.273 8 G HA2 -0.277 3.690 3.960 0.012 0.000 0.280 8 G HA3 -0.277 3.690 3.960 0.012 0.000 0.280 8 G C -0.001 174.869 174.900 -0.050 0.000 1.047 8 G CA 0.045 45.074 45.100 -0.118 0.000 0.869 8 G HN 0.422 nan 8.290 nan 0.000 0.502 9 F N 0.863 120.826 119.950 0.021 0.000 2.590 9 F HA 0.319 4.853 4.527 0.011 0.000 0.389 9 F C 1.183 176.981 175.800 -0.003 0.000 1.049 9 F CA 0.743 58.744 58.000 0.001 0.000 1.199 9 F CB 0.678 39.673 39.000 -0.009 0.000 1.058 9 F HN 0.066 nan 8.300 nan 0.000 0.556 10 T N 5.662 120.327 114.554 0.185 0.000 2.921 10 T HA 0.377 4.734 4.350 0.012 0.000 0.297 10 T C -0.859 173.850 174.700 0.016 0.000 1.013 10 T CA -0.647 61.497 62.100 0.074 0.000 0.990 10 T CB 1.610 70.491 68.868 0.023 0.000 1.023 10 T HN 0.392 nan 8.240 nan 0.000 0.447 11 L N 4.555 125.775 121.223 -0.006 0.000 2.316 11 L HA 0.559 4.906 4.340 0.012 0.000 0.280 11 L C -1.150 175.690 176.870 -0.049 0.000 1.006 11 L CA -0.928 53.893 54.840 -0.032 0.000 0.836 11 L CB 0.700 42.741 42.059 -0.030 0.000 1.221 11 L HN 0.587 nan 8.230 nan 0.000 0.418 12 L N 5.772 126.948 121.223 -0.079 0.000 2.259 12 L HA 0.358 4.705 4.340 0.012 0.000 0.288 12 L C -0.029 176.817 176.870 -0.040 0.000 1.051 12 L CA -0.359 54.434 54.840 -0.079 0.000 0.824 12 L CB 1.156 43.128 42.059 -0.145 0.000 1.206 12 L HN 0.615 nan 8.230 nan 0.000 0.429 13 Q N 1.530 121.318 119.800 -0.019 0.000 2.301 13 Q HA 0.719 5.066 4.340 0.012 0.000 0.267 13 Q C 0.646 176.647 176.000 0.001 0.000 1.035 13 Q CA -0.254 55.541 55.803 -0.013 0.000 0.856 13 Q CB 2.274 31.003 28.738 -0.015 0.000 1.337 13 Q HN 0.638 nan 8.270 nan 0.000 0.450 14 G N 0.316 109.115 108.800 -0.002 0.000 2.225 14 G HA2 -0.320 3.647 3.960 0.012 0.000 0.254 14 G HA3 -0.320 3.647 3.960 0.012 0.000 0.254 14 G C 0.349 175.263 174.900 0.024 0.000 0.988 14 G CA 0.013 45.116 45.100 0.006 0.000 0.625 14 G HN 1.157 nan 8.290 nan 0.000 0.527 15 A N -0.239 122.605 122.820 0.040 0.000 2.332 15 A HA 0.614 4.941 4.320 0.012 0.000 0.258 15 A C 0.174 177.825 177.584 0.111 0.000 1.087 15 A CA 0.430 52.518 52.037 0.085 0.000 0.802 15 A CB 0.230 19.285 19.000 0.091 0.000 1.042 15 A HN 0.921 nan 8.150 nan 0.000 0.489 16 H N 1.067 120.166 119.070 0.048 0.000 2.800 16 H HA 0.410 4.972 4.556 0.011 0.000 0.291 16 H C -0.505 174.810 175.328 -0.021 0.000 1.076 16 H CA -0.483 55.565 56.048 0.001 0.000 1.452 16 H CB 0.319 30.134 29.762 0.087 0.000 1.461 16 H HN 0.562 nan 8.280 nan 0.000 0.488 17 L N 6.633 127.923 121.223 0.112 0.000 2.305 17 L HA 0.208 4.556 4.340 0.012 0.000 0.281 17 L C -1.214 175.529 176.870 -0.212 0.000 1.085 17 L CA -0.635 54.216 54.840 0.018 0.000 0.813 17 L CB 0.331 42.393 42.059 0.005 0.000 1.157 17 L HN 0.786 nan 8.230 nan 0.000 0.436 18 Y N 3.167 123.508 120.300 0.070 0.000 2.363 18 Y HA 0.343 4.901 4.550 0.013 0.000 0.325 18 Y C 0.601 176.535 175.900 0.057 0.000 0.984 18 Y CA -0.628 57.503 58.100 0.051 0.000 1.248 18 Y CB 1.838 40.309 38.460 0.019 0.000 1.116 18 Y HN 0.632 nan 8.280 nan 0.000 0.470 19 A N 4.435 127.337 122.820 0.137 0.000 2.379 19 A HA 0.196 4.523 4.320 0.012 0.000 0.236 19 A C -1.275 176.372 177.584 0.106 0.000 1.272 19 A CA -0.462 51.638 52.037 0.105 0.000 0.886 19 A CB -0.634 18.402 19.000 0.060 0.000 0.962 19 A HN 0.503 nan 8.150 nan 0.000 0.504 20 P HA -0.040 nan 4.420 nan 0.000 0.237 20 P C -0.127 177.288 177.300 0.191 0.000 1.178 20 P CA 0.455 63.664 63.100 0.181 0.000 0.766 20 P CB -0.010 31.785 31.700 0.158 0.000 0.876 21 E N 1.324 121.596 120.200 0.119 0.000 2.415 21 E HA 0.028 4.385 4.350 0.012 0.000 0.263 21 E C 0.298 176.928 176.600 0.049 0.000 0.995 21 E CA 0.222 56.674 56.400 0.087 0.000 0.915 21 E CB -0.249 29.481 29.700 0.050 0.000 0.951 21 E HN 0.014 nan 8.360 nan 0.000 0.449 22 D N 2.460 122.879 120.400 0.032 0.000 2.401 22 D HA -0.026 4.621 4.640 0.012 0.000 0.254 22 D C -0.040 176.204 176.300 -0.093 0.000 1.192 22 D CA 0.338 54.260 54.000 -0.131 0.000 0.885 22 D CB 0.458 41.250 40.800 -0.013 0.000 1.147 22 D HN 0.355 nan 8.370 nan 0.000 0.478 23 R N 2.621 123.039 120.500 -0.136 0.000 2.565 23 R HA 0.320 4.667 4.340 0.012 0.000 0.347 23 R C 1.197 177.430 176.300 -0.111 0.000 1.010 23 R CA -0.062 55.988 56.100 -0.082 0.000 1.126 23 R CB 0.602 30.869 30.300 -0.055 0.000 1.331 23 R HN 0.667 nan 8.270 nan 0.000 0.552 24 G N 2.022 110.724 108.800 -0.163 0.000 2.601 24 G HA2 -0.319 3.648 3.960 0.012 0.000 0.261 24 G HA3 -0.319 3.648 3.960 0.012 0.000 0.261 24 G C -0.185 174.518 174.900 -0.328 0.000 1.289 24 G CA -0.525 44.330 45.100 -0.410 0.000 0.920 24 G HN 0.129 nan 8.290 nan 0.000 0.571 25 I N 0.546 120.933 120.570 -0.306 0.000 2.598 25 I HA 0.446 4.623 4.170 0.012 0.000 0.284 25 I C 0.890 176.951 176.117 -0.093 0.000 1.140 25 I CA 0.512 61.719 61.300 -0.155 0.000 1.420 25 I CB 0.354 38.282 38.000 -0.120 0.000 1.387 25 I HN 0.847 nan 8.210 nan 0.000 0.553 26 C N 6.351 125.619 119.300 -0.052 0.000 3.090 26 C HA 0.452 4.919 4.460 0.012 0.000 0.347 26 C C -1.158 173.818 174.990 -0.024 0.000 1.147 26 C CA -0.745 58.249 59.018 -0.039 0.000 1.305 26 C CB 1.275 28.992 27.740 -0.039 0.000 1.692 26 C HN 0.793 nan 8.230 nan 0.000 0.506 27 D N 2.169 122.553 120.400 -0.027 0.000 2.340 27 D HA 0.616 5.263 4.640 0.012 0.000 0.251 27 D C -0.701 175.581 176.300 -0.029 0.000 1.080 27 D CA -0.072 53.912 54.000 -0.027 0.000 0.971 27 D CB 1.871 42.653 40.800 -0.031 0.000 1.137 27 D HN 0.387 nan 8.370 nan 0.000 0.475 28 V N 1.667 121.559 119.914 -0.037 0.000 2.569 28 V HA 0.250 4.377 4.120 0.012 0.000 0.301 28 V C -0.275 175.792 176.094 -0.046 0.000 1.044 28 V CA -0.766 61.511 62.300 -0.039 0.000 0.874 28 V CB 2.085 33.879 31.823 -0.048 0.000 1.002 28 V HN 0.337 nan 8.190 nan 0.000 0.424 29 L N 5.620 126.826 121.223 -0.029 0.000 2.282 29 L HA 0.717 5.064 4.340 0.012 0.000 0.288 29 L C -0.917 175.960 176.870 0.012 0.000 1.033 29 L CA -0.396 54.436 54.840 -0.015 0.000 0.807 29 L CB 1.770 43.818 42.059 -0.019 0.000 1.209 29 L HN 0.445 nan 8.230 nan 0.000 0.423 30 V N 3.776 123.709 119.914 0.033 0.000 2.680 30 V HA 0.819 4.946 4.120 0.012 0.000 0.309 30 V C -0.260 175.912 176.094 0.129 0.000 1.052 30 V CA -0.559 61.770 62.300 0.047 0.000 0.908 30 V CB 1.711 33.526 31.823 -0.014 0.000 1.001 30 V HN 0.867 nan 8.190 nan 0.000 0.431 31 A N 3.000 125.880 122.820 0.100 0.000 2.459 31 A HA 0.712 5.039 4.320 0.012 0.000 0.296 31 A C 0.011 177.581 177.584 -0.024 0.000 1.039 31 A CA -0.640 51.427 52.037 0.051 0.000 0.698 31 A CB 0.708 19.814 19.000 0.176 0.000 1.261 31 A HN 1.082 nan 8.150 nan 0.000 0.405 32 N N 1.064 119.710 118.700 -0.090 0.000 2.727 32 N HA -0.181 4.566 4.740 0.012 0.000 0.249 32 N C 0.981 176.478 175.510 -0.020 0.000 1.048 32 N CA 2.066 55.078 53.050 -0.063 0.000 0.714 32 N CB -0.927 37.524 38.487 -0.059 0.000 0.959 32 N HN 2.301 nan 8.380 nan 0.000 0.544 33 G N -1.523 107.274 108.800 -0.006 0.000 2.168 33 G HA2 -0.395 3.572 3.960 0.012 0.000 0.263 33 G HA3 -0.395 3.572 3.960 0.012 0.000 0.263 33 G C 0.023 174.936 174.900 0.022 0.000 0.977 33 G CA 1.050 46.158 45.100 0.014 0.000 0.659 33 G HN 0.538 nan 8.290 nan 0.000 0.533 34 K N -0.512 119.900 120.400 0.020 0.000 2.328 34 K HA 0.653 4.980 4.320 0.012 0.000 0.246 34 K C 0.191 176.807 176.600 0.028 0.000 0.955 34 K CA -1.114 55.189 56.287 0.027 0.000 0.817 34 K CB 1.814 34.331 32.500 0.028 0.000 1.208 34 K HN 0.134 nan 8.250 nan 0.000 0.432 35 I N 4.223 124.808 120.570 0.025 0.000 2.452 35 I HA 0.057 4.234 4.170 0.012 0.000 0.287 35 I C 1.298 177.431 176.117 0.026 0.000 1.079 35 I CA 0.166 61.477 61.300 0.019 0.000 1.387 35 I CB 0.296 38.304 38.000 0.014 0.000 1.404 35 I HN 0.637 nan 8.210 nan 0.000 0.522 36 I N 3.115 123.704 120.570 0.032 0.000 4.057 36 I HA 0.607 4.784 4.170 0.012 0.000 0.334 36 I C 0.573 176.701 176.117 0.018 0.000 1.308 36 I CA -0.077 61.245 61.300 0.036 0.000 1.125 36 I CB 0.461 38.500 38.000 0.065 0.000 1.034 36 I HN 0.507 nan 8.210 nan 0.000 0.401 37 A N 0.753 123.577 122.820 0.007 0.000 2.555 37 A HA 0.712 5.039 4.320 0.012 0.000 0.297 37 A C -1.341 176.237 177.584 -0.010 0.000 1.060 37 A CA -0.387 51.647 52.037 -0.005 0.000 0.710 37 A CB 1.687 20.677 19.000 -0.016 0.000 1.282 37 A HN -0.036 nan 8.150 nan 0.000 0.399 38 V N 1.233 121.141 119.914 -0.011 0.000 2.419 38 V HA 0.833 4.960 4.120 0.012 0.000 0.287 38 V C 0.128 176.212 176.094 -0.017 0.000 1.017 38 V CA 0.453 62.745 62.300 -0.013 0.000 0.844 38 V CB 0.873 32.693 31.823 -0.005 0.000 1.011 38 V HN 2.051 nan 8.190 nan 0.000 0.429 39 A N 3.077 125.883 122.820 -0.023 0.000 2.597 39 A HA 0.787 5.114 4.320 0.012 0.000 0.292 39 A C -0.544 177.022 177.584 -0.031 0.000 1.057 39 A CA -0.417 51.605 52.037 -0.026 0.000 0.674 39 A CB 1.681 20.665 19.000 -0.026 0.000 1.278 39 A HN 0.697 nan 8.150 nan 0.000 0.416 40 S N 1.104 116.784 115.700 -0.033 0.000 2.564 40 S HA 0.380 4.857 4.470 0.012 0.000 0.278 40 S C 0.479 175.059 174.600 -0.034 0.000 1.333 40 S CA 0.199 58.377 58.200 -0.036 0.000 1.048 40 S CB -0.342 62.833 63.200 -0.040 0.000 0.900 40 S HN 1.028 nan 8.310 nan 0.000 0.505 41 N N 1.929 120.609 118.700 -0.033 0.000 2.688 41 N HA -0.169 4.578 4.740 0.012 0.000 0.258 41 N C -0.675 174.813 175.510 -0.035 0.000 1.016 41 N CA 0.704 53.734 53.050 -0.032 0.000 0.747 41 N CB -1.392 37.076 38.487 -0.030 0.000 0.895 41 N HN 0.640 nan 8.380 nan 0.000 0.543 42 I N 0.994 121.541 120.570 -0.038 0.000 2.471 42 I HA 0.087 4.264 4.170 0.012 0.000 0.286 42 I C -1.515 174.572 176.117 -0.050 0.000 1.079 42 I CA -1.472 59.801 61.300 -0.046 0.000 1.398 42 I CB 0.362 38.333 38.000 -0.048 0.000 1.403 42 I HN -0.140 nan 8.210 nan 0.000 0.530 43 P HA -0.015 nan 4.420 nan 0.000 0.261 43 P C 0.406 177.666 177.300 -0.067 0.000 1.183 43 P CA 0.336 63.401 63.100 -0.058 0.000 0.761 43 P CB 0.492 32.153 31.700 -0.064 0.000 0.785 44 S N 1.638 117.305 115.700 -0.055 0.000 2.493 44 S HA -0.134 4.343 4.470 0.012 0.000 0.243 44 S C 1.006 175.564 174.600 -0.070 0.000 0.991 44 S CA 1.402 59.571 58.200 -0.053 0.000 0.957 44 S CB -0.480 62.699 63.200 -0.035 0.000 0.756 44 S HN 0.673 nan 8.310 nan 0.000 0.521 45 D N -0.271 120.079 120.400 -0.083 0.000 2.599 45 D HA 0.126 4.773 4.640 0.012 0.000 0.249 45 D C 1.046 177.259 176.300 -0.145 0.000 1.313 45 D CA -0.369 53.569 54.000 -0.105 0.000 0.815 45 D CB -0.428 40.325 40.800 -0.077 0.000 1.077 45 D HN 0.250 nan 8.370 nan 0.000 0.492 46 I N 1.395 121.871 120.570 -0.156 0.000 2.423 46 I HA -0.138 4.039 4.170 0.012 0.000 0.254 46 I C 0.316 176.267 176.117 -0.277 0.000 1.151 46 I CA 0.912 62.105 61.300 -0.178 0.000 1.421 46 I CB 0.138 38.045 38.000 -0.155 0.000 1.079 46 I HN 0.112 nan 8.210 nan 0.000 0.431 47 V N -2.049 117.635 119.914 -0.385 0.000 2.962 47 V HA 0.667 4.794 4.120 0.012 0.000 0.313 47 V C -2.692 173.098 176.094 -0.507 0.000 1.099 47 V CA -1.820 60.087 62.300 -0.655 0.000 0.971 47 V CB 1.197 32.231 31.823 -1.314 0.000 1.028 47 V HN -0.025 nan 8.190 nan 0.000 0.430 48 P HA 0.182 nan 4.420 nan 0.000 0.276 48 P C 0.225 177.520 177.300 -0.009 0.000 1.244 48 P CA -0.040 62.890 63.100 -0.284 0.000 0.801 48 P CB 0.552 31.895 31.700 -0.595 0.000 1.006 49 N N -0.277 118.467 118.700 0.074 0.000 2.714 49 N HA -0.188 4.559 4.740 0.012 0.000 0.252 49 N C -0.871 174.745 175.510 0.176 0.000 1.014 49 N CA 0.321 53.465 53.050 0.157 0.000 0.735 49 N CB -1.299 37.340 38.487 0.253 0.000 0.924 49 N HN 0.496 nan 8.380 nan 0.000 0.540 50 C N 1.458 120.813 119.300 0.092 0.000 2.325 50 C HA 0.397 4.864 4.460 0.012 0.000 0.347 50 C C 0.889 175.923 174.990 0.072 0.000 1.263 50 C CA -0.241 58.834 59.018 0.096 0.000 1.806 50 C CB -0.178 27.550 27.740 -0.018 0.000 2.405 50 C HN 0.455 nan 8.230 nan 0.000 0.537 51 T N 6.324 120.933 114.554 0.092 0.000 2.743 51 T HA 0.235 4.592 4.350 0.012 0.000 0.290 51 T C 0.052 174.782 174.700 0.050 0.000 0.908 51 T CA 0.005 62.148 62.100 0.070 0.000 1.092 51 T CB 0.050 68.968 68.868 0.084 0.000 0.882 51 T HN 0.581 nan 8.240 nan 0.000 0.531 52 V N 5.365 125.300 119.914 0.034 0.000 2.406 52 V HA 0.278 4.405 4.120 0.012 0.000 0.272 52 V C 0.298 176.409 176.094 0.028 0.000 1.043 52 V CA -0.695 61.616 62.300 0.019 0.000 0.915 52 V CB 1.218 33.045 31.823 0.006 0.000 0.988 52 V HN 0.596 nan 8.190 nan 0.000 0.466 53 V N 3.841 123.771 119.914 0.026 0.000 2.370 53 V HA 0.299 4.426 4.120 0.012 0.000 0.283 53 V C 0.014 176.127 176.094 0.031 0.000 1.023 53 V CA -0.573 61.754 62.300 0.045 0.000 0.857 53 V CB 1.733 33.599 31.823 0.072 0.000 0.985 53 V HN 0.874 nan 8.190 nan 0.000 0.443 54 D N 4.801 125.222 120.400 0.035 0.000 2.402 54 D HA 0.221 4.868 4.640 0.012 0.000 0.235 54 D C 0.514 176.837 176.300 0.038 0.000 1.226 54 D CA 0.065 54.082 54.000 0.029 0.000 0.918 54 D CB 0.780 41.595 40.800 0.025 0.000 1.043 54 D HN 0.496 nan 8.370 nan 0.000 0.506 55 L N 2.457 123.703 121.223 0.037 0.000 2.741 55 L HA 0.105 4.452 4.340 0.012 0.000 0.237 55 L C 0.876 177.776 176.870 0.050 0.000 1.178 55 L CA -0.356 54.513 54.840 0.049 0.000 0.973 55 L CB -0.251 41.839 42.059 0.052 0.000 1.255 55 L HN 0.268 nan 8.230 nan 0.000 0.498 56 S N 0.025 115.748 115.700 0.038 0.000 2.558 56 S HA 0.240 4.717 4.470 0.012 0.000 0.293 56 S C 1.419 176.048 174.600 0.048 0.000 1.292 56 S CA 0.275 58.498 58.200 0.037 0.000 1.063 56 S CB 0.966 64.181 63.200 0.025 0.000 0.831 56 S HN 0.585 nan 8.310 nan 0.000 0.499 57 G N 1.529 110.365 108.800 0.059 0.000 2.179 57 G HA2 -0.207 3.760 3.960 0.012 0.000 0.260 57 G HA3 -0.207 3.760 3.960 0.012 0.000 0.260 57 G C 0.022 174.973 174.900 0.085 0.000 0.977 57 G CA 0.436 45.577 45.100 0.069 0.000 0.641 57 G HN 0.816 nan 8.290 nan 0.000 0.533 58 Q N -0.416 119.438 119.800 0.091 0.000 2.252 58 Q HA 0.792 5.139 4.340 0.012 0.000 0.256 58 Q C 0.353 176.436 176.000 0.139 0.000 1.020 58 Q CA -0.729 55.132 55.803 0.098 0.000 0.913 58 Q CB 1.466 30.253 28.738 0.081 0.000 1.286 58 Q HN 0.417 nan 8.270 nan 0.000 0.480 59 I N 0.968 121.616 120.570 0.131 0.000 2.530 59 I HA 0.372 4.549 4.170 0.012 0.000 0.297 59 I C -0.933 175.274 176.117 0.150 0.000 1.011 59 I CA -1.068 60.339 61.300 0.179 0.000 1.107 59 I CB 1.822 39.893 38.000 0.119 0.000 1.285 59 I HN 0.261 nan 8.210 nan 0.000 0.436 60 L N 7.313 128.652 121.223 0.193 0.000 2.381 60 L HA 0.686 5.033 4.340 0.012 0.000 0.274 60 L C -0.532 176.441 176.870 0.172 0.000 0.988 60 L CA -0.120 54.801 54.840 0.136 0.000 0.824 60 L CB 1.248 43.363 42.059 0.094 0.000 1.263 60 L HN 0.907 nan 8.230 nan 0.000 0.410 61 C N 2.208 121.576 119.300 0.115 0.000 3.340 61 C HA 0.847 5.314 4.460 0.012 0.000 0.333 61 C C -2.757 172.277 174.990 0.074 0.000 1.464 61 C CA -1.992 57.104 59.018 0.130 0.000 1.337 61 C CB 1.636 29.456 27.740 0.134 0.000 1.740 61 C HN 0.659 nan 8.230 nan 0.000 0.450 62 P HA 0.383 nan 4.420 nan 0.000 0.275 62 P C 0.202 177.516 177.300 0.024 0.000 1.228 62 P CA 0.746 63.895 63.100 0.080 0.000 0.786 62 P CB 0.370 32.144 31.700 0.122 0.000 0.927 63 G N 1.896 110.699 108.800 0.004 0.000 2.491 63 G HA2 0.248 4.215 3.960 0.012 0.000 0.242 63 G HA3 0.248 4.215 3.960 0.012 0.000 0.242 63 G C -0.571 174.372 174.900 0.072 0.000 1.266 63 G CA -0.232 44.820 45.100 -0.080 0.000 0.844 63 G HN 0.225 nan 8.290 nan 0.000 0.571 64 F N -0.049 119.940 119.950 0.064 0.000 2.450 64 F HA 0.381 4.913 4.527 0.009 0.000 0.339 64 F C 0.967 176.816 175.800 0.081 0.000 1.146 64 F CA -1.033 57.007 58.000 0.067 0.000 1.267 64 F CB 0.759 39.796 39.000 0.062 0.000 1.178 64 F HN 0.133 nan 8.300 nan 0.000 0.585 65 I N 2.251 123.000 120.570 0.299 0.000 2.382 65 I HA 0.165 4.343 4.170 0.012 0.000 0.285 65 I C -0.736 175.493 176.117 0.186 0.000 1.007 65 I CA -0.618 60.811 61.300 0.216 0.000 1.142 65 I CB 1.367 39.470 38.000 0.172 0.000 1.289 65 I HN 0.358 nan 8.210 nan 0.000 0.453 66 D N 6.374 126.893 120.400 0.197 0.000 2.443 66 D HA 0.127 4.774 4.640 0.012 0.000 0.221 66 D C 0.693 177.109 176.300 0.193 0.000 1.097 66 D CA -0.352 53.766 54.000 0.196 0.000 0.865 66 D CB 1.157 42.106 40.800 0.250 0.000 1.034 66 D HN 0.588 nan 8.370 nan 0.000 0.511 67 Q N 2.050 121.950 119.800 0.166 0.000 2.322 67 Q HA 0.039 4.386 4.340 0.012 0.000 0.203 67 Q C -0.282 175.812 176.000 0.158 0.000 0.923 67 Q CA 0.203 56.098 55.803 0.153 0.000 0.949 67 Q CB -0.003 28.813 28.738 0.130 0.000 1.039 67 Q HN 0.446 nan 8.270 nan 0.000 0.496 68 H N -0.245 118.873 119.070 0.081 0.000 2.651 68 H HA 0.472 5.035 4.556 0.012 0.000 0.252 68 H C -1.847 173.523 175.328 0.069 0.000 1.365 68 H CA -0.584 55.489 56.048 0.041 0.000 1.539 68 H CB 0.875 30.650 29.762 0.023 0.000 1.621 68 H HN 0.058 nan 8.280 nan 0.000 0.526 69 V N 3.603 123.595 119.914 0.130 0.000 2.638 69 V HA 0.133 4.260 4.120 0.012 0.000 0.306 69 V C -0.055 176.057 176.094 0.030 0.000 1.052 69 V CA -0.911 61.514 62.300 0.207 0.000 0.885 69 V CB 1.797 33.833 31.823 0.355 0.000 0.999 69 V HN 0.748 nan 8.190 nan 0.000 0.424 70 H N 5.647 124.830 119.070 0.189 0.000 2.855 70 H HA 0.265 4.828 4.556 0.011 0.000 0.238 70 H C 1.180 176.582 175.328 0.125 0.000 1.847 70 H CA -0.052 56.068 56.048 0.119 0.000 1.368 70 H CB 0.473 30.289 29.762 0.090 0.000 1.758 70 H HN 0.556 nan 8.280 nan 0.000 0.546 71 L N 1.380 122.701 121.223 0.164 0.000 2.051 71 L HA -0.248 4.099 4.340 0.012 0.000 0.214 71 L C 2.228 179.170 176.870 0.120 0.000 1.076 71 L CA 1.700 56.623 54.840 0.138 0.000 0.758 71 L CB -0.267 41.842 42.059 0.084 0.000 0.890 71 L HN 0.530 nan 8.230 nan 0.000 0.433 72 I N -2.931 117.704 120.570 0.109 0.000 3.793 72 I HA 0.437 4.614 4.170 0.012 0.000 0.315 72 I C 0.814 176.984 176.117 0.088 0.000 1.275 72 I CA 0.192 61.545 61.300 0.088 0.000 1.214 72 I CB -0.339 37.706 38.000 0.074 0.000 1.018 72 I HN 0.173 nan 8.210 nan 0.000 0.439 73 G N 0.141 109.011 108.800 0.117 0.000 2.570 73 G HA2 0.275 4.242 3.960 0.012 0.000 0.686 73 G HA3 0.275 4.242 3.960 0.012 0.000 0.686 73 G C -0.514 174.421 174.900 0.058 0.000 1.257 73 G CA -0.629 44.521 45.100 0.083 0.000 0.846 73 G HN 0.691 nan 8.290 nan 0.000 0.627 74 G N -1.224 107.550 108.800 -0.044 0.000 3.198 74 G HA2 1.012 4.979 3.960 0.012 0.000 0.166 74 G HA3 1.012 4.979 3.960 0.012 0.000 0.166 74 G C 1.250 176.042 174.900 -0.180 0.000 1.134 74 G CA 1.371 46.364 45.100 -0.177 0.000 0.941 74 G HN 2.772 nan 8.290 nan 0.000 0.639 75 G N -1.144 107.503 108.800 -0.254 0.000 2.601 75 G HA2 0.335 4.302 3.960 0.012 0.000 0.261 75 G HA3 0.335 4.302 3.960 0.012 0.000 0.261 75 G C 1.443 176.256 174.900 -0.144 0.000 1.289 75 G CA 1.656 46.650 45.100 -0.176 0.000 0.920 75 G HN 2.663 nan 8.290 nan 0.000 0.571 76 G N -2.050 106.690 108.800 -0.099 0.000 2.179 76 G HA2 -0.178 3.789 3.960 0.012 0.000 0.220 76 G HA3 -0.178 3.789 3.960 0.012 0.000 0.220 76 G C 0.756 175.614 174.900 -0.070 0.000 0.990 76 G CA 1.253 46.305 45.100 -0.080 0.000 0.646 76 G HN 1.231 nan 8.290 nan 0.000 0.517 77 E N -0.009 120.148 120.200 -0.072 0.000 2.418 77 E HA 0.317 4.674 4.350 0.012 0.000 0.197 77 E C 1.831 178.419 176.600 -0.020 0.000 1.026 77 E CA 0.716 57.091 56.400 -0.043 0.000 0.862 77 E CB 0.121 29.802 29.700 -0.031 0.000 0.799 77 E HN 0.764 nan 8.360 nan 0.000 0.518 78 A N 1.073 123.877 122.820 -0.026 0.000 2.749 78 A HA 0.549 4.876 4.320 0.012 0.000 0.299 78 A C 0.418 177.990 177.584 -0.020 0.000 1.105 78 A CA 0.190 52.217 52.037 -0.018 0.000 0.987 78 A CB 0.108 19.097 19.000 -0.017 0.000 1.180 78 A HN 0.163 nan 8.150 nan 0.000 0.528 79 G N 0.451 109.238 108.800 -0.023 0.000 2.663 79 G HA2 -0.070 3.897 3.960 0.012 0.000 0.686 79 G HA3 -0.070 3.897 3.960 0.012 0.000 0.686 79 G C -1.603 173.282 174.900 -0.025 0.000 1.288 79 G CA -0.254 44.833 45.100 -0.021 0.000 0.836 79 G HN 0.128 nan 8.290 nan 0.000 0.584 80 P HA -0.126 nan 4.420 nan 0.000 0.223 80 P C 1.768 179.055 177.300 -0.021 0.000 1.144 80 P CA 2.297 65.384 63.100 -0.022 0.000 0.783 80 P CB -0.252 31.438 31.700 -0.017 0.000 0.771 81 T N -3.444 111.099 114.554 -0.019 0.000 3.085 81 T HA -0.037 4.320 4.350 0.012 0.000 0.263 81 T C 1.417 176.104 174.700 -0.021 0.000 1.127 81 T CA 1.388 63.477 62.100 -0.017 0.000 1.103 81 T CB -1.381 67.478 68.868 -0.015 0.000 0.921 81 T HN 0.224 nan 8.240 nan 0.000 0.510 82 T N -0.771 113.766 114.554 -0.028 0.000 3.163 82 T HA 0.305 4.662 4.350 0.012 0.000 0.252 82 T C 0.627 175.300 174.700 -0.045 0.000 1.056 82 T CA -0.722 61.357 62.100 -0.035 0.000 0.947 82 T CB -0.291 68.554 68.868 -0.038 0.000 1.016 82 T HN 0.298 nan 8.240 nan 0.000 0.554 83 R N 3.342 123.819 120.500 -0.039 0.000 2.248 83 R HA 0.305 4.652 4.340 0.012 0.000 0.328 83 R C 0.584 176.866 176.300 -0.029 0.000 1.067 83 R CA -0.174 55.900 56.100 -0.042 0.000 0.924 83 R CB 0.500 30.782 30.300 -0.031 0.000 1.013 83 R HN 0.511 nan 8.270 nan 0.000 0.454 84 T N 1.182 115.715 114.554 -0.035 0.000 2.860 84 T HA 0.286 4.643 4.350 0.012 0.000 0.299 84 T C -1.699 173.006 174.700 0.009 0.000 1.045 84 T CA -1.399 60.692 62.100 -0.014 0.000 1.071 84 T CB 1.005 69.860 68.868 -0.022 0.000 0.985 84 T HN 0.337 nan 8.240 nan 0.000 0.537 85 P HA 0.222 nan 4.420 nan 0.000 0.276 85 P C -0.076 177.262 177.300 0.062 0.000 1.261 85 P CA -0.633 62.490 63.100 0.038 0.000 0.800 85 P CB 0.570 32.293 31.700 0.037 0.000 1.066 86 E N -0.204 120.036 120.200 0.066 0.000 2.425 86 E HA 0.170 4.527 4.350 0.012 0.000 0.258 86 E C -0.508 176.155 176.600 0.105 0.000 1.151 86 E CA -0.795 55.656 56.400 0.085 0.000 0.958 86 E CB 0.125 29.868 29.700 0.072 0.000 0.968 86 E HN 0.075 nan 8.360 nan 0.000 0.451 87 V N 1.089 121.079 119.914 0.127 0.000 2.686 87 V HA 0.345 4.472 4.120 0.012 0.000 0.295 87 V C 0.399 176.544 176.094 0.084 0.000 1.055 87 V CA -0.087 62.302 62.300 0.148 0.000 1.050 87 V CB 0.916 32.848 31.823 0.183 0.000 0.984 87 V HN 0.799 nan 8.190 nan 0.000 0.482 88 A N 3.712 126.576 122.820 0.074 0.000 2.309 88 A HA 0.550 4.877 4.320 0.012 0.000 0.298 88 A C 0.766 178.340 177.584 -0.017 0.000 1.165 88 A CA -0.501 51.557 52.037 0.036 0.000 0.821 88 A CB 0.676 19.704 19.000 0.046 0.000 1.102 88 A HN 0.913 nan 8.150 nan 0.000 0.500 89 L N 3.650 124.856 121.223 -0.029 0.000 1.997 89 L HA -0.247 4.100 4.340 0.012 0.000 0.216 89 L C 2.687 179.510 176.870 -0.078 0.000 1.074 89 L CA 3.334 58.137 54.840 -0.063 0.000 0.763 89 L CB -0.725 41.300 42.059 -0.056 0.000 0.890 89 L HN 0.889 nan 8.230 nan 0.000 0.434 90 S N -1.037 114.632 115.700 -0.051 0.000 2.400 90 S HA -0.224 4.253 4.470 0.012 0.000 0.232 90 S C 2.097 176.668 174.600 -0.048 0.000 1.025 90 S CA 0.957 59.129 58.200 -0.046 0.000 0.993 90 S CB -0.667 62.519 63.200 -0.024 0.000 0.808 90 S HN 0.481 nan 8.310 nan 0.000 0.478 91 R N 1.174 121.649 120.500 -0.042 0.000 2.115 91 R HA 0.211 4.559 4.340 0.012 0.000 0.230 91 R C 2.296 178.484 176.300 -0.187 0.000 1.111 91 R CA 0.934 57.021 56.100 -0.023 0.000 0.976 91 R CB -1.168 29.183 30.300 0.085 0.000 0.870 91 R HN 0.500 nan 8.270 nan 0.000 0.445 92 L N 0.145 121.171 121.223 -0.327 0.000 2.023 92 L HA -0.116 4.231 4.340 0.012 0.000 0.205 92 L C 2.612 179.365 176.870 -0.195 0.000 1.073 92 L CA 1.838 56.411 54.840 -0.444 0.000 0.745 92 L CB -0.986 40.843 42.059 -0.384 0.000 0.900 92 L HN 0.257 nan 8.230 nan 0.000 0.435 93 T N -3.008 111.466 114.554 -0.133 0.000 2.788 93 T HA -0.196 4.161 4.350 0.012 0.000 0.268 93 T C 1.581 176.238 174.700 -0.070 0.000 1.044 93 T CA 1.249 63.293 62.100 -0.093 0.000 1.139 93 T CB -0.360 68.455 68.868 -0.090 0.000 0.867 93 T HN 0.324 nan 8.240 nan 0.000 0.454 94 E N 1.297 121.467 120.200 -0.050 0.000 2.268 94 E HA 0.132 4.489 4.350 0.012 0.000 0.195 94 E C 2.145 178.755 176.600 0.017 0.000 0.995 94 E CA 0.705 57.093 56.400 -0.019 0.000 0.836 94 E CB -0.182 29.517 29.700 -0.002 0.000 0.763 94 E HN 0.728 nan 8.360 nan 0.000 0.491 95 A N -0.116 122.724 122.820 0.034 0.000 2.275 95 A HA 0.316 4.643 4.320 0.012 0.000 0.212 95 A C 1.625 179.309 177.584 0.166 0.000 1.201 95 A CA 0.686 52.800 52.037 0.128 0.000 0.843 95 A CB -0.007 19.109 19.000 0.193 0.000 0.873 95 A HN 0.298 nan 8.150 nan 0.000 0.492 96 G N -1.545 107.259 108.800 0.006 0.000 2.176 96 G HA2 -0.199 3.768 3.960 0.012 0.000 0.253 96 G HA3 -0.199 3.768 3.960 0.012 0.000 0.253 96 G C 0.146 174.965 174.900 -0.135 0.000 0.979 96 G CA 0.103 45.081 45.100 -0.204 0.000 0.641 96 G HN 0.759 nan 8.290 nan 0.000 0.530 97 V N 2.070 122.009 119.914 0.042 0.000 2.408 97 V HA 0.507 4.634 4.120 0.012 0.000 0.267 97 V C 1.508 177.606 176.094 0.006 0.000 1.047 97 V CA 0.999 63.349 62.300 0.082 0.000 0.937 97 V CB 1.111 32.959 31.823 0.042 0.000 0.999 97 V HN 0.660 nan 8.190 nan 0.000 0.472 98 T N -0.077 114.502 114.554 0.042 0.000 2.985 98 T HA 0.221 4.578 4.350 0.012 0.000 0.254 98 T C 0.623 175.366 174.700 0.071 0.000 1.021 98 T CA -0.094 62.023 62.100 0.029 0.000 0.957 98 T CB 0.409 69.293 68.868 0.028 0.000 1.047 98 T HN 0.449 nan 8.240 nan 0.000 0.511 99 S N 0.382 116.162 115.700 0.134 0.000 2.536 99 S HA 0.791 5.268 4.470 0.012 0.000 0.287 99 S C -1.422 173.310 174.600 0.220 0.000 1.101 99 S CA -0.639 57.696 58.200 0.225 0.000 0.950 99 S CB 2.402 65.806 63.200 0.340 0.000 1.056 99 S HN 0.341 nan 8.310 nan 0.000 0.481 100 V N 3.073 123.134 119.914 0.244 0.000 3.087 100 V HA 0.719 4.846 4.120 0.012 0.000 0.306 100 V C -1.723 174.533 176.094 0.269 0.000 1.187 100 V CA -0.485 61.941 62.300 0.210 0.000 0.999 100 V CB 2.282 34.171 31.823 0.110 0.000 1.049 100 V HN 0.645 nan 8.190 nan 0.000 0.431 101 V N 4.931 124.975 119.914 0.217 0.000 2.407 101 V HA 0.739 4.866 4.120 0.012 0.000 0.291 101 V C 0.724 176.876 176.094 0.096 0.000 1.018 101 V CA 0.123 62.540 62.300 0.195 0.000 0.842 101 V CB 1.239 33.154 31.823 0.153 0.000 0.996 101 V HN 1.091 nan 8.190 nan 0.000 0.426 102 G N 4.524 113.369 108.800 0.074 0.000 2.476 102 G HA2 0.739 4.706 3.960 0.012 0.000 0.286 102 G HA3 0.739 4.706 3.960 0.012 0.000 0.286 102 G C -1.010 173.859 174.900 -0.052 0.000 1.177 102 G CA -0.323 44.785 45.100 0.013 0.000 0.870 102 G HN 0.777 nan 8.290 nan 0.000 0.528 103 L N -1.311 119.827 121.223 -0.142 0.000 2.720 103 L HA 0.687 5.034 4.340 0.012 0.000 0.261 103 L C -0.739 176.044 176.870 -0.145 0.000 1.046 103 L CA -1.182 53.556 54.840 -0.170 0.000 0.886 103 L CB 1.004 42.891 42.059 -0.288 0.000 1.493 103 L HN 0.417 nan 8.230 nan 0.000 0.407 104 L N -0.215 120.985 121.223 -0.039 0.000 2.332 104 L HA 0.957 5.304 4.340 0.012 0.000 0.269 104 L C 0.663 177.612 176.870 0.131 0.000 1.016 104 L CA -0.186 54.694 54.840 0.067 0.000 0.809 104 L CB 1.617 43.687 42.059 0.017 0.000 1.280 104 L HN 1.000 nan 8.230 nan 0.000 0.447 105 G N -0.761 108.091 108.800 0.087 0.000 3.407 105 G HA2 0.185 4.152 3.960 0.012 0.000 0.187 105 G HA3 0.185 4.152 3.960 0.012 0.000 0.187 105 G C 0.690 175.057 174.900 -0.887 0.000 1.262 105 G CA 0.349 45.318 45.100 -0.218 0.000 0.808 105 G HN 0.504 nan 8.290 nan 0.000 0.687 106 T N 0.616 114.303 114.554 -1.445 0.000 2.720 106 T HA -0.070 4.287 4.350 0.012 0.000 0.268 106 T C 0.684 175.129 174.700 -0.424 0.000 1.037 106 T CA 1.625 63.074 62.100 -1.085 0.000 1.144 106 T CB -0.194 68.267 68.868 -0.679 0.000 0.864 106 T HN 0.346 nan 8.240 nan 0.000 0.444 107 D N 1.587 121.791 120.400 -0.326 0.000 2.380 107 D HA 0.231 4.878 4.640 0.012 0.000 0.230 107 D C 0.134 176.327 176.300 -0.177 0.000 1.154 107 D CA -0.302 53.578 54.000 -0.199 0.000 0.859 107 D CB 0.521 41.222 40.800 -0.165 0.000 1.045 107 D HN 0.232 nan 8.370 nan 0.000 0.495 108 S N 3.171 118.769 115.700 -0.170 0.000 2.843 108 S HA 0.202 4.679 4.470 0.012 0.000 0.249 108 S C 1.035 175.467 174.600 -0.280 0.000 1.047 108 S CA -0.556 57.522 58.200 -0.205 0.000 1.042 108 S CB 0.038 63.158 63.200 -0.133 0.000 0.936 108 S HN 0.401 nan 8.310 nan 0.000 0.531 109 I N 2.027 122.448 120.570 -0.248 0.000 3.194 109 I HA 0.119 4.296 4.170 0.012 0.000 0.271 109 I C 2.309 178.287 176.117 -0.232 0.000 1.150 109 I CA 1.163 62.336 61.300 -0.212 0.000 1.440 109 I CB -0.704 37.228 38.000 -0.114 0.000 1.276 109 I HN 0.578 nan 8.210 nan 0.000 0.457 110 S N 0.623 116.221 115.700 -0.171 0.000 2.556 110 S HA 0.229 4.706 4.470 0.012 0.000 0.216 110 S C 0.764 175.332 174.600 -0.052 0.000 0.970 110 S CA -0.296 57.879 58.200 -0.041 0.000 0.912 110 S CB 0.309 63.500 63.200 -0.015 0.000 0.790 110 S HN 0.102 nan 8.310 nan 0.000 0.504 111 R N 1.594 121.932 120.500 -0.270 0.000 2.562 111 R HA 0.568 4.915 4.340 0.012 0.000 0.298 111 R C -1.576 174.478 176.300 -0.410 0.000 0.961 111 R CA -0.361 55.645 56.100 -0.156 0.000 0.881 111 R CB 1.084 31.329 30.300 -0.091 0.000 1.159 111 R HN 0.428 nan 8.270 nan 0.000 0.450 112 H N 1.207 120.272 119.070 -0.009 0.000 2.717 112 H HA 0.305 4.868 4.556 0.012 0.000 0.366 112 H C -1.812 173.515 175.328 -0.001 0.000 1.132 112 H CA -1.922 54.120 56.048 -0.009 0.000 1.180 112 H CB 1.726 31.481 29.762 -0.012 0.000 1.678 112 H HN 0.196 nan 8.280 nan 0.000 0.537 113 P HA -0.165 nan 4.420 nan 0.000 0.216 113 P C 0.700 178.038 177.300 0.063 0.000 1.150 113 P CA 1.322 64.459 63.100 0.061 0.000 0.843 113 P CB 0.439 32.165 31.700 0.044 0.000 0.787 114 E N -0.929 119.316 120.200 0.075 0.000 2.153 114 E HA -0.103 4.254 4.350 0.012 0.000 0.194 114 E C 2.052 178.674 176.600 0.036 0.000 0.988 114 E CA 1.292 57.717 56.400 0.041 0.000 0.811 114 E CB -0.704 29.008 29.700 0.020 0.000 0.746 114 E HN 0.197 nan 8.360 nan 0.000 0.466 115 S N 0.399 116.135 115.700 0.060 0.000 2.371 115 S HA -0.027 4.450 4.470 0.012 0.000 0.224 115 S C 1.845 176.473 174.600 0.047 0.000 1.029 115 S CA 0.433 58.663 58.200 0.050 0.000 0.978 115 S CB -0.193 63.055 63.200 0.080 0.000 0.833 115 S HN 0.209 nan 8.310 nan 0.000 0.466 116 L N 1.412 122.667 121.223 0.054 0.000 2.042 116 L HA -0.077 4.270 4.340 0.012 0.000 0.210 116 L C 2.302 179.189 176.870 0.028 0.000 1.076 116 L CA 1.265 56.130 54.840 0.043 0.000 0.749 116 L CB -0.336 41.747 42.059 0.040 0.000 0.893 116 L HN 0.357 nan 8.230 nan 0.000 0.432 117 L N -0.606 120.632 121.223 0.026 0.000 2.017 117 L HA -0.235 4.112 4.340 0.012 0.000 0.208 117 L C 2.696 179.567 176.870 0.001 0.000 1.073 117 L CA 1.614 56.462 54.840 0.013 0.000 0.745 117 L CB -0.418 41.650 42.059 0.015 0.000 0.894 117 L HN 0.322 nan 8.230 nan 0.000 0.432 118 A N 0.071 122.895 122.820 0.007 0.000 1.877 118 A HA -0.295 4.032 4.320 0.012 0.000 0.216 118 A C 2.223 179.808 177.584 0.002 0.000 1.186 118 A CA 2.111 54.150 52.037 0.003 0.000 0.620 118 A CB -0.530 18.475 19.000 0.008 0.000 0.822 118 A HN 0.362 nan 8.150 nan 0.000 0.443 119 K N -0.321 120.086 120.400 0.012 0.000 2.063 119 K HA -0.099 4.228 4.320 0.012 0.000 0.208 119 K C 1.949 178.544 176.600 -0.008 0.000 1.048 119 K CA 2.320 58.616 56.287 0.014 0.000 0.928 119 K CB -0.998 31.520 32.500 0.031 0.000 0.713 119 K HN 0.413 nan 8.250 nan 0.000 0.442 120 T N 0.446 114.990 114.554 -0.017 0.000 2.684 120 T HA -0.113 4.245 4.350 0.012 0.000 0.267 120 T C 1.845 176.492 174.700 -0.087 0.000 1.036 120 T CA 1.683 63.753 62.100 -0.051 0.000 1.148 120 T CB -0.197 68.643 68.868 -0.046 0.000 0.863 120 T HN 0.293 nan 8.240 nan 0.000 0.436 121 R N 0.722 121.180 120.500 -0.069 0.000 2.115 121 R HA 0.107 4.454 4.340 0.012 0.000 0.230 121 R C 2.765 179.025 176.300 -0.067 0.000 1.111 121 R CA 1.030 57.082 56.100 -0.079 0.000 0.976 121 R CB -0.369 29.898 30.300 -0.055 0.000 0.870 121 R HN 0.352 nan 8.270 nan 0.000 0.445 122 A N 0.978 123.772 122.820 -0.043 0.000 1.877 122 A HA -0.147 4.180 4.320 0.012 0.000 0.216 122 A C 1.933 179.486 177.584 -0.053 0.000 1.186 122 A CA 1.191 53.207 52.037 -0.034 0.000 0.620 122 A CB -0.366 18.631 19.000 -0.005 0.000 0.822 122 A HN 0.092 nan 8.150 nan 0.000 0.443 123 L N 0.679 121.866 121.223 -0.059 0.000 2.083 123 L HA -0.169 4.178 4.340 0.012 0.000 0.209 123 L C 2.171 178.982 176.870 -0.099 0.000 1.083 123 L CA 1.571 56.367 54.840 -0.073 0.000 0.752 123 L CB -1.032 40.984 42.059 -0.072 0.000 0.899 123 L HN 0.373 nan 8.230 nan 0.000 0.433 124 N N -0.240 118.385 118.700 -0.125 0.000 2.120 124 N HA -0.169 4.578 4.740 0.012 0.000 0.188 124 N C 1.720 177.167 175.510 -0.105 0.000 1.024 124 N CA 1.228 54.189 53.050 -0.149 0.000 0.852 124 N CB -0.074 38.299 38.487 -0.189 0.000 1.003 124 N HN 0.511 nan 8.380 nan 0.000 0.424 125 E N 0.879 121.027 120.200 -0.086 0.000 2.106 125 E HA -0.126 4.231 4.350 0.012 0.000 0.192 125 E C 1.308 177.868 176.600 -0.068 0.000 0.984 125 E CA 0.691 57.050 56.400 -0.069 0.000 0.806 125 E CB -0.093 29.572 29.700 -0.059 0.000 0.750 125 E HN 0.477 nan 8.360 nan 0.000 0.458 126 E N -0.721 119.437 120.200 -0.071 0.000 2.418 126 E HA -0.061 4.296 4.350 0.012 0.000 0.197 126 E C 1.192 177.751 176.600 -0.067 0.000 1.026 126 E CA 0.489 56.846 56.400 -0.071 0.000 0.862 126 E CB 0.326 29.984 29.700 -0.071 0.000 0.799 126 E HN 0.405 nan 8.360 nan 0.000 0.518 127 G N 0.706 109.465 108.800 -0.067 0.000 2.705 127 G HA2 -0.177 3.790 3.960 0.012 0.000 0.193 127 G HA3 -0.177 3.790 3.960 0.012 0.000 0.193 127 G C 0.443 175.309 174.900 -0.057 0.000 1.015 127 G CA 0.011 45.077 45.100 -0.058 0.000 0.743 127 G HN 0.253 nan 8.290 nan 0.000 0.476 128 I N -0.613 119.915 120.570 -0.070 0.000 3.842 128 I HA 0.865 5.042 4.170 0.012 0.000 0.273 128 I C 0.020 176.070 176.117 -0.111 0.000 1.348 128 I CA -0.968 60.292 61.300 -0.066 0.000 0.948 128 I CB 1.540 39.504 38.000 -0.059 0.000 1.534 128 I HN -0.013 nan 8.210 nan 0.000 0.656 129 S N 0.844 116.471 115.700 -0.121 0.000 2.519 129 S HA 0.807 5.284 4.470 0.012 0.000 0.309 129 S C -0.631 173.746 174.600 -0.373 0.000 1.100 129 S CA -0.577 57.439 58.200 -0.307 0.000 1.059 129 S CB 1.494 64.576 63.200 -0.196 0.000 1.008 129 S HN 0.879 nan 8.310 nan 0.000 0.478 130 A N 3.158 125.610 122.820 -0.614 0.000 2.449 130 A HA 0.857 5.184 4.320 0.012 0.000 0.302 130 A C -1.358 175.901 177.584 -0.541 0.000 1.048 130 A CA -0.732 51.089 52.037 -0.361 0.000 0.708 130 A CB 1.286 20.184 19.000 -0.170 0.000 1.274 130 A HN 0.775 nan 8.150 nan 0.000 0.410 131 W N 0.642 121.949 121.300 0.012 0.000 3.055 131 W HA 0.738 5.404 4.660 0.011 0.000 0.340 131 W C -0.231 176.289 176.519 0.001 0.000 1.180 131 W CA -0.466 56.883 57.345 0.007 0.000 1.077 131 W CB 2.029 31.495 29.460 0.010 0.000 1.479 131 W HN 0.941 nan 8.180 nan 0.000 0.593 132 M N 0.397 120.146 119.600 0.247 0.000 2.644 132 M HA 0.645 5.132 4.480 0.012 0.000 0.273 132 M C -2.235 174.114 176.300 0.082 0.000 1.253 132 M CA -0.876 54.495 55.300 0.118 0.000 0.852 132 M CB 2.492 35.133 32.600 0.069 0.000 1.708 132 M HN 0.224 nan 8.290 nan 0.000 0.471 133 L N 1.045 122.284 121.223 0.027 0.000 2.325 133 L HA 0.631 4.979 4.340 0.012 0.000 0.278 133 L C 0.270 177.140 176.870 -0.001 0.000 1.023 133 L CA -0.743 54.097 54.840 0.001 0.000 0.811 133 L CB 1.890 43.926 42.059 -0.037 0.000 1.249 133 L HN 0.911 nan 8.230 nan 0.000 0.431 134 T N 0.965 115.518 114.554 -0.001 0.000 2.824 134 T HA 0.659 5.016 4.350 0.012 0.000 0.277 134 T C 0.384 175.081 174.700 -0.005 0.000 0.975 134 T CA 0.751 62.853 62.100 0.003 0.000 0.966 134 T CB 1.160 70.033 68.868 0.008 0.000 1.054 134 T HN 0.984 nan 8.240 nan 0.000 0.533 135 G N 0.457 109.260 108.800 0.004 0.000 2.642 135 G HA2 0.393 4.360 3.960 0.012 0.000 0.231 135 G HA3 0.393 4.360 3.960 0.012 0.000 0.231 135 G C -0.142 174.771 174.900 0.022 0.000 1.338 135 G CA -0.225 44.883 45.100 0.012 0.000 0.883 135 G HN 1.782 nan 8.290 nan 0.000 0.570 136 A N -3.329 119.524 122.820 0.055 0.000 3.287 136 A HA 0.731 5.058 4.320 0.012 0.000 0.299 136 A C 0.618 178.324 177.584 0.203 0.000 1.086 136 A CA 0.564 52.663 52.037 0.103 0.000 0.586 136 A CB -0.691 18.342 19.000 0.055 0.000 1.539 136 A HN 1.396 nan 8.150 nan 0.000 0.694 137 Y N 0.251 120.553 120.300 0.003 0.000 2.128 137 Y HA -0.166 4.391 4.550 0.011 0.000 0.284 137 Y C 1.498 177.404 175.900 0.010 0.000 1.154 137 Y CA 1.432 59.527 58.100 -0.008 0.000 1.149 137 Y CB -0.170 38.263 38.460 -0.044 0.000 0.976 137 Y HN 0.643 nan 8.280 nan 0.000 0.505 138 H N 1.123 120.272 119.070 0.130 0.000 3.034 138 H HA 0.107 4.670 4.556 0.012 0.000 0.324 138 H C -0.955 174.377 175.328 0.007 0.000 1.015 138 H CA 0.552 56.627 56.048 0.044 0.000 1.429 138 H CB 0.416 30.184 29.762 0.010 0.000 1.429 138 H HN -0.122 nan 8.280 nan 0.000 0.585 139 V N 8.458 128.142 119.914 -0.383 0.000 2.638 139 V HA 0.224 4.351 4.120 0.012 0.000 0.306 139 V C -2.000 173.866 176.094 -0.380 0.000 1.052 139 V CA -1.572 60.606 62.300 -0.203 0.000 0.885 139 V CB 2.000 33.740 31.823 -0.138 0.000 0.999 139 V HN 0.782 nan 8.190 nan 0.000 0.424 140 P HA 0.082 nan 4.420 nan 0.000 0.266 140 P C -0.105 177.285 177.300 0.150 0.000 1.195 140 P CA 0.106 63.223 63.100 0.027 0.000 0.768 140 P CB 0.506 32.244 31.700 0.063 0.000 0.838 141 S N 2.749 118.502 115.700 0.088 0.000 2.549 141 S HA 0.105 4.582 4.470 0.012 0.000 0.286 141 S C 0.571 175.213 174.600 0.070 0.000 1.314 141 S CA -0.313 57.937 58.200 0.084 0.000 1.062 141 S CB 0.023 63.241 63.200 0.030 0.000 0.865 141 S HN 0.320 nan 8.310 nan 0.000 0.498 142 R N 2.177 122.705 120.500 0.047 0.000 2.202 142 R HA 0.342 4.689 4.340 0.012 0.000 0.334 142 R C 0.670 176.977 176.300 0.012 0.000 1.036 142 R CA -0.245 55.856 56.100 0.002 0.000 0.878 142 R CB 0.676 30.942 30.300 -0.057 0.000 1.067 142 R HN 0.788 nan 8.270 nan 0.000 0.457 143 T N -1.372 113.193 114.554 0.018 0.000 2.919 143 T HA 0.427 4.784 4.350 0.012 0.000 0.282 143 T C 1.298 176.013 174.700 0.025 0.000 1.020 143 T CA -0.892 61.220 62.100 0.021 0.000 0.994 143 T CB 0.987 69.866 68.868 0.020 0.000 1.180 143 T HN 0.331 nan 8.240 nan 0.000 0.566 144 I N 0.734 121.319 120.570 0.025 0.000 2.339 144 I HA -0.024 4.153 4.170 0.012 0.000 0.245 144 I C 2.703 178.832 176.117 0.021 0.000 1.096 144 I CA 1.381 62.696 61.300 0.026 0.000 1.408 144 I CB -0.244 37.770 38.000 0.024 0.000 1.092 144 I HN 0.927 nan 8.210 nan 0.000 0.423 145 T N -2.450 112.115 114.554 0.019 0.000 3.086 145 T HA 0.328 4.686 4.350 0.012 0.000 0.250 145 T C 1.429 176.140 174.700 0.018 0.000 1.074 145 T CA 0.465 62.575 62.100 0.017 0.000 0.988 145 T CB 0.669 69.546 68.868 0.016 0.000 0.988 145 T HN 0.538 nan 8.240 nan 0.000 0.530 146 G N 0.470 109.282 108.800 0.020 0.000 2.194 146 G HA2 -0.160 3.807 3.960 0.012 0.000 0.236 146 G HA3 -0.160 3.807 3.960 0.012 0.000 0.236 146 G C 0.106 175.021 174.900 0.025 0.000 0.987 146 G CA 0.154 45.268 45.100 0.023 0.000 0.635 146 G HN 1.317 nan 8.290 nan 0.000 0.520 147 S N -1.163 114.550 115.700 0.022 0.000 2.546 147 S HA 0.610 5.087 4.470 0.012 0.000 0.272 147 S C 1.169 175.778 174.600 0.015 0.000 1.140 147 S CA 0.363 58.575 58.200 0.021 0.000 0.920 147 S CB 1.949 65.161 63.200 0.020 0.000 1.083 147 S HN 0.776 nan 8.310 nan 0.000 0.476 148 V N 4.250 124.170 119.914 0.010 0.000 2.295 148 V HA -0.098 4.029 4.120 0.012 0.000 0.246 148 V C 2.607 178.700 176.094 -0.000 0.000 1.049 148 V CA 2.457 64.757 62.300 0.001 0.000 1.024 148 V CB -0.836 30.980 31.823 -0.010 0.000 0.648 148 V HN 1.017 nan 8.190 nan 0.000 0.447 149 E N 0.276 120.476 120.200 0.001 0.000 2.058 149 E HA -0.311 4.046 4.350 0.012 0.000 0.194 149 E C 2.322 178.925 176.600 0.005 0.000 0.997 149 E CA 1.873 58.273 56.400 0.001 0.000 0.801 149 E CB -0.132 29.570 29.700 0.003 0.000 0.746 149 E HN 0.552 nan 8.360 nan 0.000 0.450 150 K N 0.147 120.552 120.400 0.009 0.000 2.057 150 K HA -0.183 4.144 4.320 0.012 0.000 0.206 150 K C 1.687 178.294 176.600 0.012 0.000 1.050 150 K CA 1.793 58.086 56.287 0.011 0.000 0.935 150 K CB -0.002 32.506 32.500 0.013 0.000 0.715 150 K HN 0.067 nan 8.250 nan 0.000 0.439 151 D N 0.162 120.569 120.400 0.012 0.000 2.092 151 D HA -0.158 4.490 4.640 0.012 0.000 0.193 151 D C 1.850 178.160 176.300 0.016 0.000 0.994 151 D CA 1.322 55.332 54.000 0.015 0.000 0.828 151 D CB -0.152 40.656 40.800 0.014 0.000 0.963 151 D HN 0.017 nan 8.370 nan 0.000 0.450 152 V N 0.801 120.720 119.914 0.010 0.000 2.427 152 V HA -0.190 3.937 4.120 0.012 0.000 0.248 152 V C 2.364 178.465 176.094 0.011 0.000 1.051 152 V CA 1.694 63.999 62.300 0.008 0.000 1.048 152 V CB -0.742 31.077 31.823 -0.006 0.000 0.666 152 V HN 0.199 nan 8.190 nan 0.000 0.456 153 A N 0.649 123.474 122.820 0.009 0.000 1.897 153 A HA -0.071 4.256 4.320 0.012 0.000 0.215 153 A C 2.115 179.709 177.584 0.016 0.000 1.181 153 A CA 1.952 53.995 52.037 0.010 0.000 0.620 153 A CB -0.360 18.644 19.000 0.007 0.000 0.821 153 A HN 0.701 nan 8.150 nan 0.000 0.443 154 I N -4.177 116.403 120.570 0.017 0.000 4.035 154 I HA 0.332 4.509 4.170 0.012 0.000 0.321 154 I C -0.405 175.726 176.117 0.023 0.000 1.289 154 I CA -0.259 61.052 61.300 0.019 0.000 1.236 154 I CB 0.330 38.339 38.000 0.015 0.000 1.076 154 I HN -0.112 nan 8.210 nan 0.000 0.418 155 I N 4.743 125.330 120.570 0.028 0.000 2.291 155 I HA 0.046 4.223 4.170 0.012 0.000 0.292 155 I C 1.132 177.278 176.117 0.048 0.000 1.064 155 I CA -0.068 61.251 61.300 0.032 0.000 1.269 155 I CB 0.497 38.516 38.000 0.031 0.000 1.418 155 I HN 0.337 nan 8.210 nan 0.000 0.485 156 D N 7.258 127.686 120.400 0.047 0.000 2.149 156 D HA -0.268 4.379 4.640 0.012 0.000 0.194 156 D C 1.248 177.621 176.300 0.122 0.000 1.001 156 D CA 1.561 55.603 54.000 0.071 0.000 0.849 156 D CB 0.078 40.907 40.800 0.049 0.000 0.939 156 D HN 0.344 nan 8.370 nan 0.000 0.449 157 R N 0.279 120.833 120.500 0.091 0.000 2.276 157 R HA 0.185 4.532 4.340 0.012 0.000 0.203 157 R C 0.325 176.758 176.300 0.222 0.000 1.017 157 R CA -0.165 56.016 56.100 0.135 0.000 1.010 157 R CB -0.656 29.641 30.300 -0.005 0.000 0.900 157 R HN 0.202 nan 8.270 nan 0.000 0.469 158 V N 3.318 123.316 119.914 0.140 0.000 2.488 158 V HA 0.099 4.226 4.120 0.012 0.000 0.277 158 V C 1.574 177.727 176.094 0.098 0.000 1.046 158 V CA 0.003 62.367 62.300 0.107 0.000 0.986 158 V CB 1.083 32.941 31.823 0.057 0.000 0.989 158 V HN 0.220 nan 8.190 nan 0.000 0.475 159 I N 1.594 122.206 120.570 0.071 0.000 4.240 159 I HA 0.744 4.921 4.170 0.012 0.000 0.331 159 I C 0.627 176.722 176.117 -0.036 0.000 1.381 159 I CA 0.180 61.478 61.300 -0.004 0.000 1.136 159 I CB 0.646 38.596 38.000 -0.082 0.000 1.137 159 I HN 0.663 nan 8.210 nan 0.000 0.411 160 G N 0.577 109.367 108.800 -0.016 0.000 2.341 160 G HA2 0.432 4.399 3.960 0.012 0.000 0.299 160 G HA3 0.432 4.399 3.960 0.012 0.000 0.299 160 G C -1.950 172.929 174.900 -0.034 0.000 1.274 160 G CA 0.092 45.172 45.100 -0.034 0.000 0.853 160 G HN -0.010 nan 8.290 nan 0.000 0.493 164 A N 1.142 123.906 122.820 -0.094 0.000 2.356 164 A HA 0.947 5.274 4.320 0.012 0.000 0.310 164 A C -0.676 176.885 177.584 -0.037 0.000 1.075 164 A CA -0.270 51.666 52.037 -0.168 0.000 0.746 164 A CB 0.872 19.505 19.000 -0.611 0.000 1.221 164 A HN 2.129 nan 8.150 nan 0.000 0.443 165 I N -1.669 118.912 120.570 0.017 0.000 3.074 165 I HA 0.693 4.870 4.170 0.012 0.000 0.310 165 I C 0.155 176.262 176.117 -0.017 0.000 1.153 165 I CA -0.880 60.433 61.300 0.022 0.000 0.993 165 I CB 2.027 40.069 38.000 0.070 0.000 1.237 165 I HN 0.632 nan 8.210 nan 0.000 0.443 166 S N 1.225 116.915 115.700 -0.016 0.000 3.559 166 S HA -0.205 4.272 4.470 0.012 0.000 0.369 166 S C -0.384 174.207 174.600 -0.015 0.000 0.987 166 S CA 1.332 59.521 58.200 -0.018 0.000 1.187 166 S CB -1.649 61.526 63.200 -0.041 0.000 0.914 166 S HN 0.948 nan 8.310 nan 0.000 0.480 167 D N -0.861 119.535 120.400 -0.007 0.000 2.756 167 D HA 0.300 4.947 4.640 0.012 0.000 0.226 167 D C 0.740 177.033 176.300 -0.013 0.000 1.186 167 D CA -0.635 53.350 54.000 -0.024 0.000 0.845 167 D CB 1.027 41.813 40.800 -0.023 0.000 1.610 167 D HN 0.376 nan 8.370 nan 0.000 0.465 168 H N 1.502 120.614 119.070 0.069 0.000 2.567 168 H HA 0.144 4.707 4.556 0.011 0.000 0.276 168 H C 0.844 176.219 175.328 0.078 0.000 1.016 168 H CA 0.915 56.999 56.048 0.060 0.000 1.186 168 H CB 0.055 29.846 29.762 0.049 0.000 1.351 168 H HN 0.122 nan 8.280 nan 0.000 0.605 169 R N 0.623 121.057 120.500 -0.111 0.000 2.472 169 R HA 0.155 4.502 4.340 0.012 0.000 0.279 169 R C 0.368 176.739 176.300 0.120 0.000 0.953 169 R CA 0.351 56.481 56.100 0.051 0.000 1.088 169 R CB 0.676 31.020 30.300 0.074 0.000 1.197 169 R HN 0.391 nan 8.270 nan 0.000 0.536 170 S N -0.123 115.600 115.700 0.040 0.000 2.617 170 S HA 0.219 4.696 4.470 0.012 0.000 0.255 170 S C 0.996 175.605 174.600 0.014 0.000 1.318 170 S CA -0.159 58.051 58.200 0.016 0.000 0.978 170 S CB 1.310 64.501 63.200 -0.014 0.000 0.961 170 S HN 0.186 nan 8.310 nan 0.000 0.582 171 A N -0.261 122.526 122.820 -0.055 0.000 2.545 171 A HA 0.692 5.019 4.320 0.012 0.000 0.277 171 A C 1.109 178.626 177.584 -0.112 0.000 1.301 171 A CA 0.146 52.101 52.037 -0.136 0.000 0.935 171 A CB -1.425 17.320 19.000 -0.424 0.000 1.093 171 A HN 2.307 nan 8.150 nan 0.000 0.519 172 A N 0.575 123.365 122.820 -0.049 0.000 2.687 172 A HA -0.094 4.233 4.320 0.012 0.000 0.299 172 A C -1.428 176.137 177.584 -0.033 0.000 1.497 172 A CA 0.460 52.483 52.037 -0.024 0.000 0.751 172 A CB -2.051 16.944 19.000 -0.010 0.000 1.048 172 A HN 0.567 nan 8.150 nan 0.000 0.464 173 P HA 0.420 nan 4.420 nan 0.000 0.275 173 P C -0.292 177.043 177.300 0.058 0.000 1.227 173 P CA 0.182 63.272 63.100 -0.016 0.000 0.781 173 P CB 0.803 32.491 31.700 -0.020 0.000 0.906 174 D N 1.029 121.508 120.400 0.132 0.000 2.388 174 D HA -0.015 4.632 4.640 0.012 0.000 0.254 174 D C 1.172 177.557 176.300 0.141 0.000 1.111 174 D CA -0.898 53.188 54.000 0.143 0.000 0.993 174 D CB 0.357 41.269 40.800 0.186 0.000 1.118 174 D HN 0.081 nan 8.370 nan 0.000 0.502 175 V N 0.569 120.554 119.914 0.118 0.000 2.469 175 V HA -0.256 3.871 4.120 0.012 0.000 0.251 175 V C 1.841 177.994 176.094 0.099 0.000 1.064 175 V CA 1.758 64.119 62.300 0.101 0.000 1.066 175 V CB -1.032 30.846 31.823 0.090 0.000 0.667 175 V HN 0.616 nan 8.190 nan 0.000 0.461 176 Y N 0.678 120.988 120.300 0.016 0.000 2.114 176 Y HA -0.222 4.335 4.550 0.012 0.000 0.284 176 Y C 2.606 178.468 175.900 -0.063 0.000 1.143 176 Y CA 2.270 60.338 58.100 -0.053 0.000 1.135 176 Y CB -0.752 37.623 38.460 -0.143 0.000 0.980 176 Y HN 0.476 nan 8.280 nan 0.000 0.499 177 H N -0.716 118.228 119.070 -0.211 0.000 2.352 177 H HA -0.161 4.402 4.556 0.012 0.000 0.299 177 H C 2.291 177.487 175.328 -0.220 0.000 1.097 177 H CA 1.845 57.727 56.048 -0.276 0.000 1.311 177 H CB -0.450 29.270 29.762 -0.069 0.000 1.377 177 H HN 0.357 nan 8.280 nan 0.000 0.504 178 L N 0.677 121.909 121.223 0.015 0.000 2.017 178 L HA -0.110 4.238 4.340 0.012 0.000 0.208 178 L C 2.720 179.584 176.870 -0.010 0.000 1.073 178 L CA 1.723 56.582 54.840 0.031 0.000 0.745 178 L CB -0.869 41.254 42.059 0.108 0.000 0.894 178 L HN 0.186 nan 8.230 nan 0.000 0.432 179 A N -0.571 122.222 122.820 -0.045 0.000 1.883 179 A HA -0.309 4.018 4.320 0.012 0.000 0.217 179 A C 2.169 179.687 177.584 -0.111 0.000 1.186 179 A CA 2.104 54.117 52.037 -0.040 0.000 0.624 179 A CB -1.063 17.930 19.000 -0.013 0.000 0.822 179 A HN 0.604 nan 8.150 nan 0.000 0.444 180 N N -0.595 117.928 118.700 -0.295 0.000 2.069 180 N HA -0.210 4.537 4.740 0.012 0.000 0.191 180 N C 1.837 177.261 175.510 -0.143 0.000 1.031 180 N CA 2.207 55.087 53.050 -0.283 0.000 0.852 180 N CB -0.342 37.802 38.487 -0.573 0.000 1.018 180 N HN 0.535 nan 8.380 nan 0.000 0.423 181 M N -0.247 119.276 119.600 -0.128 0.000 2.080 181 M HA -0.151 4.336 4.480 0.012 0.000 0.260 181 M C 1.954 178.218 176.300 -0.060 0.000 1.068 181 M CA 1.998 57.253 55.300 -0.075 0.000 1.109 181 M CB -0.252 32.306 32.600 -0.069 0.000 1.342 181 M HN 0.322 nan 8.290 nan 0.000 0.405 182 A N 0.097 122.892 122.820 -0.043 0.000 1.930 182 A HA -0.010 4.317 4.320 0.012 0.000 0.217 182 A C 2.291 179.872 177.584 -0.004 0.000 1.175 182 A CA 1.790 53.820 52.037 -0.012 0.000 0.627 182 A CB -1.100 17.942 19.000 0.069 0.000 0.815 182 A HN 0.682 nan 8.150 nan 0.000 0.443 183 A N -0.254 122.560 122.820 -0.009 0.000 1.933 183 A HA -0.157 4.170 4.320 0.012 0.000 0.218 183 A C 1.943 179.521 177.584 -0.010 0.000 1.175 183 A CA 1.563 53.598 52.037 -0.003 0.000 0.628 183 A CB -0.458 18.540 19.000 -0.003 0.000 0.814 183 A HN 0.621 nan 8.150 nan 0.000 0.444 184 E N -0.605 119.583 120.200 -0.020 0.000 2.106 184 E HA -0.132 4.225 4.350 0.012 0.000 0.192 184 E C 2.277 178.867 176.600 -0.017 0.000 0.984 184 E CA 1.149 57.540 56.400 -0.015 0.000 0.806 184 E CB -0.179 29.510 29.700 -0.017 0.000 0.750 184 E HN 0.602 nan 8.360 nan 0.000 0.458 185 S N 0.718 116.403 115.700 -0.025 0.000 2.368 185 S HA -0.163 4.314 4.470 0.012 0.000 0.224 185 S C 2.050 176.633 174.600 -0.028 0.000 1.029 185 S CA 0.886 59.069 58.200 -0.029 0.000 0.988 185 S CB -0.034 63.139 63.200 -0.044 0.000 0.838 185 S HN 0.083 nan 8.310 nan 0.000 0.462 186 R N 1.025 121.512 120.500 -0.021 0.000 2.082 186 R HA -0.053 4.294 4.340 0.012 0.000 0.234 186 R C 2.187 178.475 176.300 -0.020 0.000 1.136 186 R CA 2.081 58.169 56.100 -0.021 0.000 0.935 186 R CB -1.311 28.984 30.300 -0.007 0.000 0.842 186 R HN 0.428 nan 8.270 nan 0.000 0.430 187 V N 0.464 120.370 119.914 -0.012 0.000 2.343 187 V HA -0.166 3.961 4.120 0.012 0.000 0.247 187 V C 2.504 178.592 176.094 -0.010 0.000 1.051 187 V CA 1.974 64.269 62.300 -0.009 0.000 1.036 187 V CB -1.114 30.707 31.823 -0.002 0.000 0.654 187 V HN 0.612 nan 8.190 nan 0.000 0.451 188 G N 0.058 108.851 108.800 -0.011 0.000 2.442 188 G HA2 -0.178 3.789 3.960 0.012 0.000 0.219 188 G HA3 -0.178 3.789 3.960 0.012 0.000 0.219 188 G C 1.613 176.505 174.900 -0.013 0.000 1.141 188 G CA 0.980 46.075 45.100 -0.008 0.000 0.763 188 G HN 0.588 nan 8.290 nan 0.000 0.554 189 G N 0.840 109.625 108.800 -0.024 0.000 2.418 189 G HA2 -0.125 3.842 3.960 0.012 0.000 0.217 189 G HA3 -0.125 3.842 3.960 0.012 0.000 0.217 189 G C 1.801 176.682 174.900 -0.032 0.000 1.158 189 G CA 0.708 45.786 45.100 -0.036 0.000 0.771 189 G HN 0.428 nan 8.290 nan 0.000 0.545 190 L N -0.044 121.163 121.223 -0.027 0.000 2.046 190 L HA -0.022 4.325 4.340 0.012 0.000 0.208 190 L C 2.894 179.755 176.870 -0.014 0.000 1.077 190 L CA 0.645 55.471 54.840 -0.023 0.000 0.747 190 L CB -0.400 41.648 42.059 -0.018 0.000 0.896 190 L HN 0.188 nan 8.230 nan 0.000 0.432 191 L N -0.655 120.562 121.223 -0.009 0.000 2.093 191 L HA -0.079 4.268 4.340 0.012 0.000 0.208 191 L C 2.298 179.167 176.870 -0.000 0.000 1.085 191 L CA 1.314 56.152 54.840 -0.003 0.000 0.755 191 L CB -0.831 41.228 42.059 -0.000 0.000 0.904 191 L HN 0.323 nan 8.230 nan 0.000 0.435 192 G N -1.494 107.306 108.800 -0.001 0.000 3.088 192 G HA2 0.285 4.252 3.960 0.012 0.000 0.217 192 G HA3 0.285 4.252 3.960 0.012 0.000 0.217 192 G C 1.081 175.984 174.900 0.005 0.000 1.159 192 G CA 0.386 45.490 45.100 0.006 0.000 0.760 192 G HN 0.464 nan 8.290 nan 0.000 0.550 193 G N 0.506 109.301 108.800 -0.009 0.000 2.256 193 G HA2 -0.223 3.744 3.960 0.012 0.000 0.272 193 G HA3 -0.223 3.744 3.960 0.012 0.000 0.272 193 G C 0.108 174.990 174.900 -0.031 0.000 1.076 193 G CA 0.169 45.260 45.100 -0.016 0.000 0.882 193 G HN 0.454 nan 8.290 nan 0.000 0.497 194 K N -0.621 119.752 120.400 -0.045 0.000 2.295 194 K HA 0.531 4.858 4.320 0.012 0.000 0.239 194 K C -1.483 175.051 176.600 -0.110 0.000 0.991 194 K CA -1.855 54.387 56.287 -0.075 0.000 0.845 194 K CB 2.139 34.611 32.500 -0.048 0.000 1.197 194 K HN -0.016 nan 8.250 nan 0.000 0.441 195 P HA -0.115 nan 4.420 nan 0.000 0.220 195 P C 0.564 177.762 177.300 -0.170 0.000 1.148 195 P CA 1.072 64.047 63.100 -0.207 0.000 0.803 195 P CB 0.139 31.655 31.700 -0.307 0.000 0.782 196 G N 0.595 109.321 108.800 -0.123 0.000 2.338 196 G HA2 -0.160 3.807 3.960 0.012 0.000 0.296 196 G HA3 -0.160 3.807 3.960 0.012 0.000 0.296 196 G C 0.209 175.059 174.900 -0.083 0.000 1.040 196 G CA 0.206 45.256 45.100 -0.084 0.000 1.004 196 G HN 0.543 nan 8.290 nan 0.000 0.509 197 V N -3.021 116.836 119.914 -0.095 0.000 3.262 197 V HA 0.951 5.078 4.120 0.012 0.000 0.313 197 V C 0.501 176.584 176.094 -0.019 0.000 1.070 197 V CA -0.227 62.045 62.300 -0.046 0.000 1.049 197 V CB 1.926 33.725 31.823 -0.039 0.000 1.157 197 V HN 0.446 nan 8.190 nan 0.000 0.454 198 T N 1.455 116.019 114.554 0.016 0.000 2.840 198 T HA 0.563 4.920 4.350 0.012 0.000 0.287 198 T C -0.613 173.982 174.700 -0.175 0.000 0.991 198 T CA -0.273 61.726 62.100 -0.169 0.000 0.964 198 T CB 1.304 70.003 68.868 -0.281 0.000 0.954 198 T HN 0.677 nan 8.240 nan 0.000 0.438 199 V N 4.588 124.367 119.914 -0.225 0.000 2.370 199 V HA 0.466 4.593 4.120 0.012 0.000 0.279 199 V C -0.769 175.193 176.094 -0.221 0.000 1.029 199 V CA -0.718 61.532 62.300 -0.085 0.000 0.870 199 V CB 0.443 32.253 31.823 -0.021 0.000 0.984 199 V HN 0.778 nan 8.190 nan 0.000 0.451 200 F N 3.681 123.608 119.950 -0.038 0.000 2.334 200 F HA 0.358 4.892 4.527 0.011 0.000 0.367 200 F C 0.524 176.287 175.800 -0.062 0.000 1.115 200 F CA -0.716 57.245 58.000 -0.065 0.000 1.116 200 F CB 0.390 39.310 39.000 -0.133 0.000 1.230 200 F HN 0.622 nan 8.300 nan 0.000 0.484 201 H N 4.293 123.384 119.070 0.035 0.000 2.975 201 H HA 0.251 4.814 4.556 0.012 0.000 0.303 201 H C -0.471 174.864 175.328 0.011 0.000 1.023 201 H CA -0.360 55.719 56.048 0.052 0.000 1.473 201 H CB 0.524 30.208 29.762 -0.130 0.000 1.498 201 H HN 0.351 nan 8.280 nan 0.000 0.549 202 M N 4.913 124.256 119.600 -0.428 0.000 2.264 202 M HA 0.306 4.793 4.480 0.012 0.000 0.352 202 M C 0.908 176.924 176.300 -0.473 0.000 1.173 202 M CA -0.231 54.868 55.300 -0.336 0.000 1.075 202 M CB 1.321 33.809 32.600 -0.187 0.000 1.621 202 M HN 0.873 nan 8.290 nan 0.000 0.457 203 G N 1.233 109.892 108.800 -0.236 0.000 2.828 203 G HA2 0.404 4.371 3.960 0.012 0.000 0.244 203 G HA3 0.404 4.371 3.960 0.012 0.000 0.244 203 G C -0.232 174.637 174.900 -0.052 0.000 1.365 203 G CA -0.382 44.647 45.100 -0.118 0.000 1.041 203 G HN 0.655 nan 8.290 nan 0.000 0.560 204 D N 0.013 120.421 120.400 0.013 0.000 2.388 204 D HA 0.144 4.791 4.640 0.012 0.000 0.221 204 D C 0.915 177.232 176.300 0.029 0.000 1.133 204 D CA 0.093 54.108 54.000 0.025 0.000 0.831 204 D CB 0.645 41.475 40.800 0.050 0.000 0.962 204 D HN 0.180 nan 8.370 nan 0.000 0.502 205 S N 0.559 116.272 115.700 0.022 0.000 2.562 205 S HA 0.014 4.491 4.470 0.012 0.000 0.281 205 S C 1.404 176.010 174.600 0.010 0.000 1.333 205 S CA -0.190 58.023 58.200 0.022 0.000 1.052 205 S CB 1.115 64.325 63.200 0.017 0.000 0.884 205 S HN 0.015 nan 8.310 nan 0.000 0.506 206 K N 2.560 122.968 120.400 0.014 0.000 2.360 206 K HA -0.041 4.286 4.320 0.012 0.000 0.201 206 K C 1.673 178.277 176.600 0.007 0.000 1.046 206 K CA 0.767 57.061 56.287 0.011 0.000 0.945 206 K CB 0.005 32.512 32.500 0.012 0.000 0.750 206 K HN 0.472 nan 8.250 nan 0.000 0.464 207 K N 0.662 121.065 120.400 0.005 0.000 2.209 207 K HA -0.057 4.270 4.320 0.012 0.000 0.204 207 K C 1.448 178.042 176.600 -0.009 0.000 1.048 207 K CA 0.952 57.240 56.287 0.003 0.000 0.940 207 K CB -0.352 32.149 32.500 0.002 0.000 0.729 207 K HN 0.211 nan 8.250 nan 0.000 0.451 208 A N 1.185 123.992 122.820 -0.022 0.000 5.318 208 A HA -0.314 4.013 4.320 0.012 0.000 0.329 208 A C 1.350 178.877 177.584 -0.096 0.000 1.789 208 A CA 1.898 53.906 52.037 -0.049 0.000 0.711 208 A CB -1.589 17.395 19.000 -0.027 0.000 1.398 208 A HN 0.262 nan 8.150 nan 0.000 0.392 209 L N -0.047 121.110 121.223 -0.110 0.000 2.610 209 L HA -0.080 4.267 4.340 0.012 0.000 0.232 209 L C 2.431 179.210 176.870 -0.151 0.000 1.149 209 L CA 1.241 55.940 54.840 -0.236 0.000 0.872 209 L CB -0.454 41.414 42.059 -0.317 0.000 0.992 209 L HN 0.792 nan 8.230 nan 0.000 0.447 210 Q N 1.348 121.154 119.800 0.010 0.000 2.156 210 Q HA -0.199 4.148 4.340 0.012 0.000 0.211 210 Q C -0.610 175.398 176.000 0.013 0.000 0.995 210 Q CA 2.274 58.128 55.803 0.085 0.000 0.877 210 Q CB -1.183 27.587 28.738 0.053 0.000 0.920 210 Q HN 0.256 nan 8.270 nan 0.000 0.416 211 P HA -0.129 nan 4.420 nan 0.000 0.216 211 P C 0.925 178.139 177.300 -0.144 0.000 1.150 211 P CA 1.298 64.356 63.100 -0.069 0.000 0.837 211 P CB -0.097 31.566 31.700 -0.063 0.000 0.786 212 I N -2.681 117.675 120.570 -0.356 0.000 2.252 212 I HA -0.245 3.932 4.170 0.012 0.000 0.245 212 I C 2.150 178.097 176.117 -0.283 0.000 1.102 212 I CA 1.485 62.472 61.300 -0.522 0.000 1.385 212 I CB -0.651 36.772 38.000 -0.962 0.000 1.064 212 I HN -0.035 nan 8.210 nan 0.000 0.414 213 Y N 1.011 121.253 120.300 -0.097 0.000 2.242 213 Y HA -0.249 4.307 4.550 0.011 0.000 0.291 213 Y C 2.369 178.264 175.900 -0.007 0.000 1.137 213 Y CA 0.867 58.956 58.100 -0.018 0.000 1.181 213 Y CB -0.203 38.249 38.460 -0.013 0.000 0.989 213 Y HN 0.186 nan 8.280 nan 0.000 0.527 214 D N 0.251 120.726 120.400 0.127 0.000 2.117 214 D HA -0.185 4.462 4.640 0.012 0.000 0.197 214 D C 2.151 178.494 176.300 0.072 0.000 0.987 214 D CA 0.928 54.979 54.000 0.086 0.000 0.829 214 D CB -0.514 40.323 40.800 0.061 0.000 0.961 214 D HN 0.318 nan 8.370 nan 0.000 0.460 215 L N 0.317 121.568 121.223 0.048 0.000 2.012 215 L HA -0.153 4.194 4.340 0.012 0.000 0.210 215 L C 2.213 179.124 176.870 0.068 0.000 1.073 215 L CA 1.129 56.002 54.840 0.055 0.000 0.748 215 L CB -0.174 41.915 42.059 0.050 0.000 0.891 215 L HN 0.007 nan 8.230 nan 0.000 0.431 216 L N -0.256 121.011 121.223 0.074 0.000 2.191 216 L HA -0.189 4.158 4.340 0.012 0.000 0.212 216 L C 2.414 179.336 176.870 0.086 0.000 1.103 216 L CA 0.944 55.838 54.840 0.091 0.000 0.769 216 L CB -0.405 41.731 42.059 0.128 0.000 0.908 216 L HN 0.358 nan 8.230 nan 0.000 0.438 217 E N 0.402 120.655 120.200 0.089 0.000 2.285 217 E HA -0.117 4.240 4.350 0.012 0.000 0.194 217 E C 1.362 177.998 176.600 0.060 0.000 0.997 217 E CA 0.917 57.360 56.400 0.071 0.000 0.845 217 E CB 0.125 29.867 29.700 0.070 0.000 0.782 217 E HN 0.389 nan 8.360 nan 0.000 0.491 218 N N -1.286 117.453 118.700 0.065 0.000 2.220 218 N HA 0.152 4.899 4.740 0.012 0.000 0.195 218 N C -0.389 175.161 175.510 0.066 0.000 1.123 218 N CA 0.561 53.651 53.050 0.066 0.000 0.874 218 N CB 0.667 39.202 38.487 0.080 0.000 0.995 218 N HN 0.335 nan 8.380 nan 0.000 0.498 219 C N -2.414 116.922 119.300 0.060 0.000 3.295 219 C HA 0.594 5.061 4.460 0.012 0.000 0.370 219 C C -0.791 174.228 174.990 0.048 0.000 1.974 219 C CA -0.912 58.139 59.018 0.054 0.000 1.282 219 C CB 1.134 28.905 27.740 0.051 0.000 2.380 219 C HN 0.097 nan 8.230 nan 0.000 0.443 220 D N 0.172 120.597 120.400 0.042 0.000 2.650 220 D HA 0.328 4.975 4.640 0.012 0.000 0.265 220 D C -0.279 176.042 176.300 0.034 0.000 1.339 220 D CA -0.066 53.956 54.000 0.036 0.000 0.816 220 D CB 0.920 41.737 40.800 0.027 0.000 1.091 220 D HN 0.485 nan 8.370 nan 0.000 0.483 221 V N 2.195 122.135 119.914 0.044 0.000 2.572 221 V HA 0.158 4.285 4.120 0.012 0.000 0.291 221 V C -1.805 174.319 176.094 0.049 0.000 1.039 221 V CA -1.290 61.037 62.300 0.045 0.000 1.055 221 V CB 0.462 32.323 31.823 0.063 0.000 0.969 221 V HN 0.057 nan 8.190 nan 0.000 0.482 222 P HA 0.114 nan 4.420 nan 0.000 0.266 222 P C 1.022 178.353 177.300 0.052 0.000 1.195 222 P CA 0.032 63.149 63.100 0.028 0.000 0.768 222 P CB 0.555 32.259 31.700 0.008 0.000 0.838 223 I N 2.516 123.106 120.570 0.035 0.000 2.567 223 I HA -0.253 3.924 4.170 0.012 0.000 0.257 223 I C 1.535 177.695 176.117 0.072 0.000 1.184 223 I CA 1.589 62.911 61.300 0.036 0.000 1.451 223 I CB -0.000 37.945 38.000 -0.091 0.000 1.089 223 I HN 0.331 nan 8.210 nan 0.000 0.441 224 S N -0.182 115.552 115.700 0.057 0.000 2.603 224 S HA -0.009 4.468 4.470 0.012 0.000 0.229 224 S C 1.551 176.243 174.600 0.153 0.000 0.972 224 S CA 0.229 58.498 58.200 0.115 0.000 0.935 224 S CB -0.174 63.048 63.200 0.038 0.000 0.769 224 S HN 0.380 nan 8.310 nan 0.000 0.536 225 K N 0.224 120.705 120.400 0.135 0.000 2.354 225 K HA 0.345 4.672 4.320 0.012 0.000 0.194 225 K C -0.542 176.234 176.600 0.293 0.000 1.038 225 K CA -0.035 56.313 56.287 0.100 0.000 1.052 225 K CB 0.029 32.552 32.500 0.038 0.000 0.861 225 K HN 0.320 nan 8.250 nan 0.000 0.535 226 L N 1.846 123.304 121.223 0.392 0.000 2.259 226 L HA 0.298 4.645 4.340 0.012 0.000 0.288 226 L C -0.504 176.661 176.870 0.491 0.000 1.051 226 L CA -0.619 54.525 54.840 0.506 0.000 0.824 226 L CB 0.523 42.824 42.059 0.402 0.000 1.206 226 L HN -0.081 nan 8.230 nan 0.000 0.429 227 L N 7.859 129.361 121.223 0.466 0.000 2.301 227 L HA 0.625 4.972 4.340 0.012 0.000 0.278 227 L C -2.324 174.637 176.870 0.152 0.000 1.022 227 L CA -1.401 53.567 54.840 0.213 0.000 0.854 227 L CB 1.329 43.443 42.059 0.091 0.000 1.226 227 L HN 0.329 nan 8.230 nan 0.000 0.429 228 P HA 0.214 nan 4.420 nan 0.000 0.285 228 P C -0.797 176.431 177.300 -0.120 0.000 1.259 228 P CA -0.194 62.823 63.100 -0.138 0.000 0.794 228 P CB 1.666 33.115 31.700 -0.418 0.000 0.940 229 T N 1.343 115.816 114.554 -0.135 0.000 2.926 229 T HA 0.353 4.710 4.350 0.012 0.000 0.289 229 T C 0.146 174.672 174.700 -0.290 0.000 1.054 229 T CA -0.131 61.810 62.100 -0.264 0.000 1.015 229 T CB 0.159 68.810 68.868 -0.361 0.000 1.167 229 T HN 0.527 nan 8.240 nan 0.000 0.526 230 H N -0.124 118.885 119.070 -0.102 0.000 2.899 230 H HA -0.133 4.429 4.556 0.011 0.000 0.282 230 H C 1.429 176.710 175.328 -0.078 0.000 1.198 230 H CA 0.893 56.870 56.048 -0.118 0.000 1.140 230 H CB -2.404 27.249 29.762 -0.181 0.000 1.317 230 H HN 0.502 nan 8.280 nan 0.000 0.375 231 V N -0.755 119.185 119.914 0.044 0.000 2.867 231 V HA -0.202 3.925 4.120 0.012 0.000 0.260 231 V C 1.653 177.884 176.094 0.229 0.000 1.099 231 V CA 2.062 64.419 62.300 0.096 0.000 1.122 231 V CB -0.522 31.349 31.823 0.080 0.000 0.708 231 V HN 0.656 nan 8.190 nan 0.000 0.490 232 N N 1.196 119.978 118.700 0.138 0.000 2.314 232 N HA -0.003 4.744 4.740 0.012 0.000 0.200 232 N C 1.675 177.156 175.510 -0.049 0.000 1.135 232 N CA 0.256 53.291 53.050 -0.025 0.000 0.835 232 N CB -0.303 38.052 38.487 -0.219 0.000 0.989 232 N HN 0.675 nan 8.380 nan 0.000 0.478 233 R N 0.852 121.353 120.500 0.002 0.000 2.189 233 R HA -0.036 4.311 4.340 0.012 0.000 0.223 233 R C -0.008 176.283 176.300 -0.014 0.000 1.092 233 R CA 0.912 56.999 56.100 -0.021 0.000 0.989 233 R CB -0.516 29.767 30.300 -0.029 0.000 0.876 233 R HN 0.441 nan 8.270 nan 0.000 0.457 234 N N -1.272 117.435 118.700 0.012 0.000 2.405 234 N HA 0.046 4.793 4.740 0.012 0.000 0.274 234 N C 0.237 175.784 175.510 0.061 0.000 1.170 234 N CA -0.514 52.548 53.050 0.020 0.000 0.848 234 N CB 1.991 40.489 38.487 0.018 0.000 1.629 234 N HN -0.176 nan 8.380 nan 0.000 0.481 235 V N 0.929 120.875 119.914 0.053 0.000 2.287 235 V HA -0.095 4.032 4.120 0.012 0.000 0.248 235 V C -0.832 175.334 176.094 0.121 0.000 1.053 235 V CA 1.763 64.122 62.300 0.098 0.000 1.027 235 V CB -1.552 30.308 31.823 0.062 0.000 0.646 235 V HN 0.641 nan 8.190 nan 0.000 0.447 236 P HA -0.148 nan 4.420 nan 0.000 0.216 236 P C 2.051 179.383 177.300 0.053 0.000 1.150 236 P CA 1.352 64.485 63.100 0.055 0.000 0.837 236 P CB -0.024 31.697 31.700 0.034 0.000 0.786 237 L N -2.028 119.229 121.223 0.057 0.000 2.056 237 L HA -0.158 4.189 4.340 0.012 0.000 0.207 237 L C 2.254 179.157 176.870 0.055 0.000 1.078 237 L CA 1.597 56.457 54.840 0.033 0.000 0.749 237 L CB -0.665 41.407 42.059 0.021 0.000 0.901 237 L HN -0.069 nan 8.230 nan 0.000 0.433 238 F N 1.231 121.167 119.950 -0.024 0.000 2.126 238 F HA -0.241 4.293 4.527 0.012 0.000 0.299 238 F C 2.520 178.321 175.800 0.001 0.000 1.096 238 F CA 1.648 59.637 58.000 -0.018 0.000 1.255 238 F CB -0.153 38.837 39.000 -0.017 0.000 0.997 238 F HN 0.133 nan 8.300 nan 0.000 0.479 239 E N 0.114 120.304 120.200 -0.016 0.000 2.077 239 E HA -0.247 4.110 4.350 0.012 0.000 0.193 239 E C 2.196 178.733 176.600 -0.105 0.000 0.989 239 E CA 1.339 57.691 56.400 -0.080 0.000 0.800 239 E CB -0.638 29.076 29.700 0.022 0.000 0.746 239 E HN 0.617 nan 8.360 nan 0.000 0.452 240 Q N 0.108 119.877 119.800 -0.052 0.000 2.119 240 Q HA -0.059 4.288 4.340 0.012 0.000 0.201 240 Q C 2.152 178.141 176.000 -0.017 0.000 0.972 240 Q CA 1.220 57.021 55.803 -0.004 0.000 0.847 240 Q CB -0.118 28.631 28.738 0.019 0.000 0.903 240 Q HN 0.237 nan 8.270 nan 0.000 0.433 241 A N 0.770 123.513 122.820 -0.128 0.000 1.933 241 A HA -0.155 4.172 4.320 0.012 0.000 0.218 241 A C 2.004 179.513 177.584 -0.125 0.000 1.175 241 A CA 1.024 52.978 52.037 -0.140 0.000 0.628 241 A CB -0.579 18.284 19.000 -0.228 0.000 0.814 241 A HN 0.293 nan 8.150 nan 0.000 0.444 242 L N -0.944 120.106 121.223 -0.287 0.000 2.093 242 L HA -0.168 4.179 4.340 0.012 0.000 0.208 242 L C 2.629 179.456 176.870 -0.072 0.000 1.085 242 L CA 1.715 56.419 54.840 -0.227 0.000 0.755 242 L CB -0.511 41.370 42.059 -0.296 0.000 0.904 242 L HN 0.606 nan 8.230 nan 0.000 0.435 243 E N 0.312 120.502 120.200 -0.017 0.000 2.072 243 E HA -0.257 4.100 4.350 0.012 0.000 0.191 243 E C 2.176 178.846 176.600 0.117 0.000 0.985 243 E CA 1.042 57.467 56.400 0.040 0.000 0.801 243 E CB -0.078 29.655 29.700 0.056 0.000 0.750 243 E HN 0.356 nan 8.360 nan 0.000 0.452 244 F N 1.299 121.259 119.950 0.017 0.000 2.134 244 F HA -0.123 4.410 4.527 0.011 0.000 0.299 244 F C 2.071 177.856 175.800 -0.026 0.000 1.097 244 F CA 1.664 59.678 58.000 0.024 0.000 1.264 244 F CB -0.555 38.389 39.000 -0.094 0.000 1.001 244 F HN 0.091 nan 8.300 nan 0.000 0.479 245 A N 0.557 123.368 122.820 -0.015 0.000 1.902 245 A HA -0.216 4.111 4.320 0.012 0.000 0.217 245 A C 2.411 179.915 177.584 -0.134 0.000 1.181 245 A CA 1.692 53.661 52.037 -0.115 0.000 0.623 245 A CB -0.914 18.058 19.000 -0.047 0.000 0.818 245 A HN 0.465 nan 8.150 nan 0.000 0.443 246 R N 0.017 120.467 120.500 -0.083 0.000 2.120 246 R HA -0.104 4.243 4.340 0.012 0.000 0.234 246 R C 1.415 177.663 176.300 -0.086 0.000 1.123 246 R CA 1.639 57.698 56.100 -0.067 0.000 0.975 246 R CB -0.183 30.092 30.300 -0.041 0.000 0.866 246 R HN 0.475 nan 8.270 nan 0.000 0.446 247 K N -1.172 119.157 120.400 -0.118 0.000 2.525 247 K HA 0.061 4.388 4.320 0.012 0.000 0.192 247 K C 0.712 177.202 176.600 -0.183 0.000 1.029 247 K CA 0.569 56.782 56.287 -0.122 0.000 1.029 247 K CB 0.611 33.065 32.500 -0.077 0.000 0.814 247 K HN 0.501 nan 8.250 nan 0.000 0.503 248 G N 0.449 109.119 108.800 -0.217 0.000 2.211 248 G HA2 -0.187 3.780 3.960 0.012 0.000 0.201 248 G HA3 -0.187 3.780 3.960 0.012 0.000 0.201 248 G C 0.378 175.112 174.900 -0.277 0.000 0.997 248 G CA -0.414 44.570 45.100 -0.193 0.000 0.652 248 G HN 0.469 nan 8.290 nan 0.000 0.500 249 G N -0.547 107.912 108.800 -0.567 0.000 2.562 249 G HA2 0.565 4.532 3.960 0.012 0.000 0.275 249 G HA3 0.565 4.532 3.960 0.012 0.000 0.275 249 G C -0.240 174.525 174.900 -0.226 0.000 1.196 249 G CA 0.624 45.313 45.100 -0.685 0.000 0.908 249 G HN 0.500 nan 8.290 nan 0.000 0.524 250 T N 0.543 115.093 114.554 -0.006 0.000 2.823 250 T HA 0.518 4.875 4.350 0.012 0.000 0.279 250 T C 0.142 174.825 174.700 -0.029 0.000 0.998 250 T CA -0.147 61.919 62.100 -0.057 0.000 0.994 250 T CB 1.080 69.831 68.868 -0.194 0.000 0.960 250 T HN 0.570 nan 8.240 nan 0.000 0.448 251 I N -0.191 120.344 120.570 -0.059 0.000 2.603 251 I HA 0.789 4.966 4.170 0.012 0.000 0.300 251 I C -1.045 175.002 176.117 -0.116 0.000 1.017 251 I CA -1.000 60.269 61.300 -0.051 0.000 1.098 251 I CB 2.050 40.047 38.000 -0.006 0.000 1.279 251 I HN 0.345 nan 8.210 nan 0.000 0.437 252 D N 5.372 125.702 120.400 -0.118 0.000 2.381 252 D HA 0.530 5.177 4.640 0.012 0.000 0.235 252 D C -0.800 175.455 176.300 -0.074 0.000 1.068 252 D CA -0.294 53.636 54.000 -0.117 0.000 0.832 252 D CB 1.390 42.107 40.800 -0.139 0.000 1.101 252 D HN 0.526 nan 8.370 nan 0.000 0.515 253 I N 2.704 123.248 120.570 -0.044 0.000 2.385 253 I HA 0.222 4.399 4.170 0.012 0.000 0.294 253 I C 0.354 176.438 176.117 -0.054 0.000 0.988 253 I CA -0.488 60.801 61.300 -0.017 0.000 1.265 253 I CB 1.758 39.758 38.000 0.000 0.000 1.388 253 I HN 0.243 nan 8.210 nan 0.000 0.480 254 T N 3.850 118.383 114.554 -0.036 0.000 2.743 254 T HA 0.074 4.431 4.350 0.012 0.000 0.293 254 T C 1.191 175.861 174.700 -0.049 0.000 0.945 254 T CA -0.531 61.552 62.100 -0.028 0.000 1.030 254 T CB 1.198 70.119 68.868 0.089 0.000 0.912 254 T HN 0.808 nan 8.240 nan 0.000 0.483 255 S N 1.976 117.641 115.700 -0.059 0.000 2.453 255 S HA -0.103 4.374 4.470 0.012 0.000 0.231 255 S C 2.000 176.561 174.600 -0.066 0.000 1.005 255 S CA 0.763 58.919 58.200 -0.073 0.000 0.949 255 S CB -0.348 62.809 63.200 -0.071 0.000 0.774 255 S HN 0.682 nan 8.310 nan 0.000 0.510 256 S N 0.659 116.324 115.700 -0.059 0.000 2.603 256 S HA 0.341 4.818 4.470 0.012 0.000 0.220 256 S C 0.398 174.962 174.600 -0.061 0.000 0.967 256 S CA -0.446 57.715 58.200 -0.064 0.000 0.920 256 S CB -0.676 62.479 63.200 -0.074 0.000 0.773 256 S HN 0.560 nan 8.310 nan 0.000 0.529 257 I N 2.461 122.995 120.570 -0.060 0.000 2.330 257 I HA 0.318 4.495 4.170 0.012 0.000 0.286 257 I C -0.344 175.728 176.117 -0.075 0.000 1.025 257 I CA -0.508 60.754 61.300 -0.064 0.000 1.197 257 I CB 1.535 39.499 38.000 -0.058 0.000 1.358 257 I HN -0.019 nan 8.210 nan 0.000 0.467 258 D N 4.241 124.601 120.400 -0.066 0.000 2.360 258 D HA 0.090 4.737 4.640 0.012 0.000 0.210 258 D C 0.381 176.640 176.300 -0.068 0.000 1.047 258 D CA 0.648 54.608 54.000 -0.067 0.000 0.854 258 D CB 0.623 41.392 40.800 -0.050 0.000 0.936 258 D HN 0.536 nan 8.370 nan 0.000 0.514 259 E N 0.169 120.329 120.200 -0.067 0.000 2.366 259 E HA 0.199 4.556 4.350 0.012 0.000 0.278 259 E C -2.204 174.357 176.600 -0.065 0.000 0.923 259 E CA -1.603 54.759 56.400 -0.063 0.000 0.761 259 E CB 2.620 32.294 29.700 -0.044 0.000 1.231 259 E HN -0.242 nan 8.360 nan 0.000 0.443 260 P HA 0.094 nan 4.420 nan 0.000 0.245 260 P C -0.160 177.073 177.300 -0.113 0.000 1.206 260 P CA 0.174 63.233 63.100 -0.069 0.000 0.781 260 P CB 0.486 32.159 31.700 -0.046 0.000 0.994 261 V N 1.042 120.852 119.914 -0.173 0.000 2.357 261 V HA 0.500 4.627 4.120 0.012 0.000 0.281 261 V C 0.548 176.488 176.094 -0.257 0.000 1.015 261 V CA -1.295 60.831 62.300 -0.290 0.000 0.827 261 V CB 0.897 32.371 31.823 -0.582 0.000 1.018 261 V HN 0.109 nan 8.190 nan 0.000 0.432 262 A N 6.999 129.707 122.820 -0.187 0.000 2.466 262 A HA 0.454 4.781 4.320 0.012 0.000 0.238 262 A C -1.253 176.205 177.584 -0.210 0.000 1.074 262 A CA -0.592 51.354 52.037 -0.152 0.000 0.774 262 A CB 0.016 18.963 19.000 -0.087 0.000 1.015 262 A HN 0.645 nan 8.150 nan 0.000 0.498 263 P HA -0.184 nan 4.420 nan 0.000 0.214 263 P C 1.672 178.808 177.300 -0.273 0.000 1.163 263 P CA 2.497 65.479 63.100 -0.196 0.000 0.883 263 P CB 0.052 31.659 31.700 -0.156 0.000 0.788 264 A N -0.023 122.603 122.820 -0.322 0.000 1.902 264 A HA -0.262 4.065 4.320 0.012 0.000 0.217 264 A C 2.370 179.502 177.584 -0.754 0.000 1.181 264 A CA 1.982 53.677 52.037 -0.571 0.000 0.623 264 A CB -1.470 17.208 19.000 -0.536 0.000 0.818 264 A HN 0.263 nan 8.150 nan 0.000 0.443 265 E N -0.376 119.529 120.200 -0.491 0.000 2.058 265 E HA -0.147 4.210 4.350 0.012 0.000 0.194 265 E C 2.043 178.488 176.600 -0.257 0.000 0.997 265 E CA 1.337 57.553 56.400 -0.306 0.000 0.801 265 E CB -0.539 29.103 29.700 -0.096 0.000 0.746 265 E HN 0.471 nan 8.360 nan 0.000 0.450 266 G N 1.163 109.775 108.800 -0.314 0.000 2.418 266 G HA2 -0.227 3.740 3.960 0.012 0.000 0.217 266 G HA3 -0.227 3.740 3.960 0.012 0.000 0.217 266 G C 1.620 176.570 174.900 0.082 0.000 1.158 266 G CA 0.928 45.879 45.100 -0.249 0.000 0.771 266 G HN 0.283 nan 8.290 nan 0.000 0.545 267 I N 1.224 121.738 120.570 -0.094 0.000 2.252 267 I HA -0.139 4.038 4.170 0.012 0.000 0.245 267 I C 3.283 179.434 176.117 0.056 0.000 1.102 267 I CA 0.902 62.172 61.300 -0.050 0.000 1.385 267 I CB -0.183 37.681 38.000 -0.228 0.000 1.064 267 I HN 0.246 nan 8.210 nan 0.000 0.414 268 A N 0.952 123.725 122.820 -0.079 0.000 1.902 268 A HA -0.207 4.120 4.320 0.012 0.000 0.217 268 A C 2.376 180.079 177.584 0.198 0.000 1.181 268 A CA 1.492 53.633 52.037 0.173 0.000 0.623 268 A CB -0.576 18.447 19.000 0.038 0.000 0.818 268 A HN 0.315 nan 8.150 nan 0.000 0.443 269 R N -0.507 120.092 120.500 0.165 0.000 2.096 269 R HA -0.069 4.278 4.340 0.012 0.000 0.235 269 R C 2.441 178.855 176.300 0.191 0.000 1.127 269 R CA 1.109 57.340 56.100 0.218 0.000 0.968 269 R CB -0.463 30.038 30.300 0.335 0.000 0.861 269 R HN 0.523 nan 8.270 nan 0.000 0.440 270 A N 0.763 123.701 122.820 0.198 0.000 1.902 270 A HA -0.113 4.214 4.320 0.012 0.000 0.217 270 A C 2.360 179.991 177.584 0.078 0.000 1.181 270 A CA 1.358 53.453 52.037 0.096 0.000 0.623 270 A CB -0.532 18.524 19.000 0.094 0.000 0.818 270 A HN 0.108 nan 8.150 nan 0.000 0.443 271 V N -0.017 119.968 119.914 0.118 0.000 2.343 271 V HA -0.330 3.797 4.120 0.012 0.000 0.247 271 V C 2.584 178.709 176.094 0.053 0.000 1.051 271 V CA 2.296 64.643 62.300 0.077 0.000 1.036 271 V CB -0.950 30.923 31.823 0.084 0.000 0.654 271 V HN 0.654 nan 8.190 nan 0.000 0.451 272 Q N -0.267 119.582 119.800 0.082 0.000 2.291 272 Q HA -0.084 4.263 4.340 0.012 0.000 0.206 272 Q C 1.995 178.021 176.000 0.044 0.000 0.976 272 Q CA 1.420 57.263 55.803 0.065 0.000 0.875 272 Q CB -0.291 28.503 28.738 0.094 0.000 0.927 272 Q HN 0.678 nan 8.270 nan 0.000 0.450 273 A N -0.258 122.584 122.820 0.038 0.000 2.278 273 A HA 0.359 4.686 4.320 0.012 0.000 0.212 273 A C 1.332 178.917 177.584 0.001 0.000 1.213 273 A CA 0.562 52.607 52.037 0.013 0.000 0.840 273 A CB -0.206 18.789 19.000 -0.007 0.000 0.866 273 A HN 0.400 nan 8.150 nan 0.000 0.489 274 G N -0.525 108.278 108.800 0.005 0.000 2.143 274 G HA2 -0.187 3.780 3.960 0.012 0.000 0.248 274 G HA3 -0.187 3.780 3.960 0.012 0.000 0.248 274 G C -0.072 174.822 174.900 -0.009 0.000 0.991 274 G CA 0.185 45.283 45.100 -0.004 0.000 0.689 274 G HN 0.331 nan 8.290 nan 0.000 0.522 275 I N 2.134 122.701 120.570 -0.005 0.000 2.371 275 I HA 0.299 4.476 4.170 0.012 0.000 0.290 275 I C -1.378 174.740 176.117 0.001 0.000 1.028 275 I CA -3.009 58.285 61.300 -0.010 0.000 1.345 275 I CB 0.525 38.517 38.000 -0.013 0.000 1.407 275 I HN -0.024 nan 8.210 nan 0.000 0.501 276 P HA 0.165 nan 4.420 nan 0.000 0.271 276 P C 0.996 178.306 177.300 0.018 0.000 1.218 276 P CA -0.374 62.728 63.100 0.004 0.000 0.780 276 P CB 1.333 33.034 31.700 0.001 0.000 0.901 277 L N 1.897 123.138 121.223 0.030 0.000 2.261 277 L HA -0.225 4.122 4.340 0.012 0.000 0.216 277 L C 2.490 179.384 176.870 0.040 0.000 1.114 277 L CA 1.650 56.520 54.840 0.051 0.000 0.777 277 L CB -0.879 41.224 42.059 0.074 0.000 0.910 277 L HN 0.429 nan 8.230 nan 0.000 0.440 278 A N -0.019 122.821 122.820 0.034 0.000 2.076 278 A HA -0.154 4.173 4.320 0.012 0.000 0.220 278 A C 2.087 179.693 177.584 0.038 0.000 1.160 278 A CA 1.228 53.290 52.037 0.041 0.000 0.653 278 A CB -0.310 18.714 19.000 0.039 0.000 0.801 278 A HN 0.387 nan 8.150 nan 0.000 0.455 279 R N -0.772 119.738 120.500 0.016 0.000 2.552 279 R HA 0.284 4.631 4.340 0.012 0.000 0.314 279 R C -1.068 175.211 176.300 -0.036 0.000 1.041 279 R CA 0.033 56.129 56.100 -0.008 0.000 1.076 279 R CB 0.523 30.812 30.300 -0.018 0.000 1.290 279 R HN 0.249 nan 8.270 nan 0.000 0.563 280 V N 1.317 121.218 119.914 -0.022 0.000 2.443 280 V HA 0.267 4.394 4.120 0.012 0.000 0.293 280 V C 0.097 176.168 176.094 -0.038 0.000 1.021 280 V CA -0.707 61.578 62.300 -0.024 0.000 0.848 280 V CB 1.869 33.703 31.823 0.018 0.000 0.998 280 V HN 0.252 nan 8.190 nan 0.000 0.424 281 T N 2.730 117.239 114.554 -0.075 0.000 2.924 281 T HA 0.857 5.214 4.350 0.012 0.000 0.291 281 T C -1.089 173.570 174.700 -0.067 0.000 1.045 281 T CA -0.810 61.246 62.100 -0.073 0.000 1.015 281 T CB 2.156 70.955 68.868 -0.115 0.000 1.103 281 T HN 0.429 nan 8.240 nan 0.000 0.496 282 L N 2.236 123.422 121.223 -0.062 0.000 2.381 282 L HA 0.771 5.118 4.340 0.012 0.000 0.274 282 L C -0.425 176.420 176.870 -0.042 0.000 0.988 282 L CA -0.051 54.746 54.840 -0.070 0.000 0.824 282 L CB 2.009 44.003 42.059 -0.109 0.000 1.263 282 L HN 1.123 nan 8.230 nan 0.000 0.410 283 S N 1.279 116.962 115.700 -0.029 0.000 2.599 283 S HA 0.544 5.021 4.470 0.012 0.000 0.287 283 S C 0.545 175.152 174.600 0.012 0.000 1.105 283 S CA 0.013 58.230 58.200 0.028 0.000 0.899 283 S CB 1.541 64.785 63.200 0.074 0.000 1.100 283 S HN 0.748 nan 8.310 nan 0.000 0.482 284 S N 0.023 115.767 115.700 0.072 0.000 2.439 284 S HA 0.064 4.541 4.470 0.012 0.000 0.224 284 S C 0.635 175.223 174.600 -0.019 0.000 1.029 284 S CA 1.073 59.283 58.200 0.018 0.000 0.946 284 S CB -0.807 62.419 63.200 0.044 0.000 0.797 284 S HN 1.081 nan 8.310 nan 0.000 0.504 285 D N 1.342 121.785 120.400 0.071 0.000 2.800 285 D HA -0.095 4.552 4.640 0.012 0.000 0.232 285 D C 0.253 176.621 176.300 0.114 0.000 1.137 285 D CA 0.946 55.051 54.000 0.174 0.000 0.718 285 D CB -1.648 39.199 40.800 0.079 0.000 1.084 285 D HN 0.679 nan 8.370 nan 0.000 0.432 286 G N 0.342 109.108 108.800 -0.057 0.000 2.544 286 G HA2 0.304 4.271 3.960 0.012 0.000 0.242 286 G HA3 0.304 4.271 3.960 0.012 0.000 0.242 286 G C 0.764 175.611 174.900 -0.088 0.000 1.247 286 G CA 0.436 45.230 45.100 -0.510 0.000 0.840 286 G HN 0.580 nan 8.290 nan 0.000 0.578 287 N N -0.789 117.821 118.700 -0.149 0.000 2.909 287 N HA -0.176 4.571 4.740 0.012 0.000 0.242 287 N C 1.003 176.529 175.510 0.028 0.000 0.975 287 N CA 0.452 53.532 53.050 0.050 0.000 0.921 287 N CB -0.948 37.672 38.487 0.221 0.000 1.112 287 N HN 0.892 nan 8.380 nan 0.000 0.581 305 A N 4.956 127.722 122.820 -0.090 0.000 2.477 305 A HA 0.760 5.087 4.320 0.012 0.000 0.246 305 A C 0.915 178.350 177.584 -0.248 0.000 1.078 305 A CA 0.771 52.723 52.037 -0.142 0.000 0.770 305 A CB 0.602 19.515 19.000 -0.146 0.000 1.011 305 A HN 1.952 nan 8.150 nan 0.000 0.494 306 G N -0.396 108.267 108.800 -0.227 0.000 2.583 306 G HA2 0.533 4.500 3.960 0.012 0.000 0.280 306 G HA3 0.533 4.500 3.960 0.012 0.000 0.280 306 G C -0.343 174.275 174.900 -0.470 0.000 1.376 306 G CA -0.439 44.512 45.100 -0.249 0.000 1.043 306 G HN 0.550 nan 8.290 nan 0.000 0.538 307 F N -0.161 119.822 119.950 0.055 0.000 2.688 307 F HA 0.203 4.736 4.527 0.010 0.000 0.310 307 F C 2.340 178.175 175.800 0.058 0.000 1.098 307 F CA -0.174 57.864 58.000 0.063 0.000 1.228 307 F CB 0.722 39.772 39.000 0.083 0.000 1.042 307 F HN 0.477 nan 8.300 nan 0.000 0.557 308 E N 0.285 120.582 120.200 0.161 0.000 2.204 308 E HA -0.168 4.189 4.350 0.012 0.000 0.194 308 E C 1.601 178.242 176.600 0.068 0.000 0.989 308 E CA 1.817 58.287 56.400 0.116 0.000 0.824 308 E CB -1.141 28.606 29.700 0.077 0.000 0.756 308 E HN 0.424 nan 8.360 nan 0.000 0.477 309 T N -0.682 113.890 114.554 0.030 0.000 3.051 309 T HA 0.023 4.380 4.350 0.012 0.000 0.269 309 T C 2.071 176.754 174.700 -0.029 0.000 1.127 309 T CA 0.522 62.615 62.100 -0.010 0.000 1.107 309 T CB -0.324 68.522 68.868 -0.037 0.000 0.898 309 T HN 0.087 nan 8.240 nan 0.000 0.517 310 L N 0.011 121.233 121.223 -0.001 0.000 1.993 310 L HA 0.122 4.469 4.340 0.012 0.000 0.206 310 L C 2.761 179.539 176.870 -0.154 0.000 1.074 310 L CA 1.164 55.950 54.840 -0.089 0.000 0.746 310 L CB -0.654 41.382 42.059 -0.038 0.000 0.896 310 L HN 0.211 nan 8.230 nan 0.000 0.435 311 L N -0.046 121.168 121.223 -0.014 0.000 2.079 311 L HA -0.246 4.101 4.340 0.012 0.000 0.210 311 L C 2.562 179.434 176.870 0.003 0.000 1.081 311 L CA 1.559 56.435 54.840 0.060 0.000 0.752 311 L CB -0.236 41.960 42.059 0.229 0.000 0.896 311 L HN 0.382 nan 8.230 nan 0.000 0.433 312 E N -0.943 119.258 120.200 0.001 0.000 2.118 312 E HA -0.217 4.140 4.350 0.012 0.000 0.195 312 E C 1.895 178.464 176.600 -0.051 0.000 0.992 312 E CA 1.820 58.212 56.400 -0.013 0.000 0.804 312 E CB -0.056 29.639 29.700 -0.007 0.000 0.741 312 E HN 0.524 nan 8.360 nan 0.000 0.458 313 T N 0.589 115.086 114.554 -0.095 0.000 2.821 313 T HA -0.102 4.255 4.350 0.012 0.000 0.267 313 T C 2.087 176.684 174.700 -0.173 0.000 1.046 313 T CA 0.859 62.870 62.100 -0.147 0.000 1.139 313 T CB -0.103 68.656 68.868 -0.182 0.000 0.871 313 T HN -0.017 nan 8.240 nan 0.000 0.454 314 V N 1.585 121.403 119.914 -0.160 0.000 2.343 314 V HA -0.222 3.905 4.120 0.012 0.000 0.247 314 V C 2.608 178.657 176.094 -0.076 0.000 1.051 314 V CA 1.664 63.882 62.300 -0.136 0.000 1.036 314 V CB -0.684 31.076 31.823 -0.106 0.000 0.654 314 V HN 0.505 nan 8.190 nan 0.000 0.451 315 Q N -0.537 119.239 119.800 -0.040 0.000 2.050 315 Q HA -0.170 4.177 4.340 0.012 0.000 0.202 315 Q C 2.355 178.354 176.000 -0.001 0.000 0.980 315 Q CA 1.889 57.686 55.803 -0.010 0.000 0.840 315 Q CB -0.339 28.403 28.738 0.006 0.000 0.898 315 Q HN 0.535 nan 8.270 nan 0.000 0.424 316 V N 1.070 120.979 119.914 -0.009 0.000 2.407 316 V HA -0.248 3.879 4.120 0.012 0.000 0.248 316 V C 2.175 178.334 176.094 0.108 0.000 1.055 316 V CA 1.431 63.760 62.300 0.047 0.000 1.049 316 V CB -0.484 31.364 31.823 0.042 0.000 0.662 316 V HN 0.340 nan 8.190 nan 0.000 0.455 317 L N -0.510 120.673 121.223 -0.067 0.000 2.046 317 L HA -0.162 4.185 4.340 0.012 0.000 0.208 317 L C 2.433 179.348 176.870 0.075 0.000 1.077 317 L CA 1.286 56.005 54.840 -0.202 0.000 0.747 317 L CB -0.578 41.112 42.059 -0.616 0.000 0.896 317 L HN 0.207 nan 8.230 nan 0.000 0.432 318 V N -0.294 119.660 119.914 0.067 0.000 2.379 318 V HA -0.252 3.876 4.120 0.012 0.000 0.245 318 V C 2.468 178.624 176.094 0.104 0.000 1.044 318 V CA 1.776 64.144 62.300 0.115 0.000 1.036 318 V CB -0.471 31.381 31.823 0.050 0.000 0.664 318 V HN 0.425 nan 8.190 nan 0.000 0.453 319 K N -0.140 120.304 120.400 0.074 0.000 2.021 319 K HA -0.144 4.183 4.320 0.012 0.000 0.205 319 K C 1.614 178.236 176.600 0.036 0.000 1.047 319 K CA 1.711 58.028 56.287 0.050 0.000 0.943 319 K CB -0.056 32.463 32.500 0.031 0.000 0.725 319 K HN 0.429 nan 8.250 nan 0.000 0.439 320 D N -1.085 119.339 120.400 0.041 0.000 2.355 320 D HA 0.020 4.667 4.640 0.012 0.000 0.206 320 D C -0.063 176.087 176.300 -0.249 0.000 1.010 320 D CA 0.480 54.417 54.000 -0.105 0.000 0.875 320 D CB 0.336 41.037 40.800 -0.166 0.000 0.966 320 D HN 0.096 nan 8.370 nan 0.000 0.512 321 Y N 0.585 120.910 120.300 0.043 0.000 2.567 321 Y HA 0.262 4.822 4.550 0.017 0.000 0.333 321 Y C 0.368 176.383 175.900 0.192 0.000 1.106 321 Y CA -1.018 57.155 58.100 0.122 0.000 1.157 321 Y CB 0.982 39.507 38.460 0.107 0.000 1.277 321 Y HN -0.351 nan 8.280 nan 0.000 0.490 322 D N 1.074 121.692 120.400 0.363 0.000 2.870 322 D HA 0.154 4.801 4.640 0.012 0.000 0.241 322 D C -1.026 175.420 176.300 0.243 0.000 1.234 322 D CA 0.136 54.273 54.000 0.229 0.000 0.844 322 D CB -0.646 40.222 40.800 0.114 0.000 1.051 322 D HN 0.219 nan 8.370 nan 0.000 0.469 323 F N 1.075 121.078 119.950 0.088 0.000 2.429 323 F HA 0.132 4.661 4.527 0.003 0.000 0.348 323 F C 1.495 177.318 175.800 0.038 0.000 1.109 323 F CA -0.880 57.153 58.000 0.055 0.000 1.232 323 F CB 0.805 39.828 39.000 0.037 0.000 1.157 323 F HN -0.057 nan 8.300 nan 0.000 0.564 324 S N 3.193 118.981 115.700 0.147 0.000 2.614 324 S HA 0.267 4.744 4.470 0.012 0.000 0.265 324 S C 1.108 175.775 174.600 0.112 0.000 1.303 324 S CA -0.777 57.490 58.200 0.111 0.000 1.000 324 S CB 0.884 64.138 63.200 0.090 0.000 0.935 324 S HN 0.624 nan 8.310 nan 0.000 0.551 325 I N 1.063 121.644 120.570 0.019 0.000 2.286 325 I HA -0.165 4.012 4.170 0.012 0.000 0.248 325 I C 2.912 179.007 176.117 -0.037 0.000 1.115 325 I CA 1.416 62.634 61.300 -0.138 0.000 1.392 325 I CB -0.645 36.997 38.000 -0.596 0.000 1.065 325 I HN 0.856 nan 8.210 nan 0.000 0.418 326 S N 0.793 116.565 115.700 0.120 0.000 2.359 326 S HA -0.245 4.232 4.470 0.012 0.000 0.224 326 S C 1.742 176.428 174.600 0.144 0.000 1.035 326 S CA 2.067 60.389 58.200 0.203 0.000 1.018 326 S CB -0.248 63.092 63.200 0.233 0.000 0.876 326 S HN 0.379 nan 8.310 nan 0.000 0.448 327 D N 1.094 121.577 120.400 0.139 0.000 2.117 327 D HA 0.085 4.732 4.640 0.012 0.000 0.198 327 D C 2.210 178.668 176.300 0.264 0.000 0.982 327 D CA 1.232 55.331 54.000 0.165 0.000 0.828 327 D CB -0.681 40.166 40.800 0.078 0.000 0.967 327 D HN 0.482 nan 8.370 nan 0.000 0.464 328 A N 0.418 123.404 122.820 0.278 0.000 2.019 328 A HA -0.104 4.223 4.320 0.012 0.000 0.219 328 A C 2.278 179.881 177.584 0.031 0.000 1.164 328 A CA 0.832 52.953 52.037 0.139 0.000 0.644 328 A CB -0.600 18.430 19.000 0.051 0.000 0.805 328 A HN 0.225 nan 8.150 nan 0.000 0.449 329 L N -1.434 119.828 121.223 0.066 0.000 2.240 329 L HA -0.075 4.272 4.340 0.012 0.000 0.211 329 L C 2.709 179.623 176.870 0.073 0.000 1.106 329 L CA 0.569 55.453 54.840 0.074 0.000 0.793 329 L CB -0.399 41.740 42.059 0.134 0.000 0.927 329 L HN 0.344 nan 8.230 nan 0.000 0.446 330 R N 0.391 120.944 120.500 0.087 0.000 2.096 330 R HA -0.196 4.151 4.340 0.012 0.000 0.240 330 R C -0.436 175.894 176.300 0.050 0.000 1.139 330 R CA 1.709 57.857 56.100 0.080 0.000 0.952 330 R CB -1.664 28.689 30.300 0.088 0.000 0.854 330 R HN 0.319 nan 8.270 nan 0.000 0.436 331 P HA -0.093 nan 4.420 nan 0.000 0.225 331 P C 0.463 177.743 177.300 -0.033 0.000 1.148 331 P CA 1.149 64.242 63.100 -0.013 0.000 0.779 331 P CB 0.148 31.822 31.700 -0.044 0.000 0.780 332 L N -2.716 118.478 121.223 -0.048 0.000 2.664 332 L HA 0.182 4.529 4.340 0.012 0.000 0.233 332 L C 1.637 178.566 176.870 0.099 0.000 1.113 332 L CA 0.812 55.618 54.840 -0.056 0.000 0.896 332 L CB -0.878 40.973 42.059 -0.348 0.000 1.163 332 L HN 0.049 nan 8.230 nan 0.000 0.497 333 T N -5.571 109.051 114.554 0.113 0.000 3.216 333 T HA 0.057 4.414 4.350 0.012 0.000 0.167 333 T C 1.733 176.499 174.700 0.111 0.000 0.905 333 T CA 0.587 62.780 62.100 0.154 0.000 1.042 333 T CB -0.667 68.313 68.868 0.187 0.000 1.787 333 T HN -0.000 nan 8.240 nan 0.000 0.355 334 S N 1.951 117.711 115.700 0.100 0.000 2.383 334 S HA -0.120 4.357 4.470 0.012 0.000 0.229 334 S C 2.251 176.896 174.600 0.075 0.000 1.030 334 S CA 1.749 59.997 58.200 0.081 0.000 1.002 334 S CB -1.274 61.972 63.200 0.076 0.000 0.829 334 S HN 0.491 nan 8.310 nan 0.000 0.467 335 S N 1.324 117.068 115.700 0.073 0.000 2.383 335 S HA 0.010 4.487 4.470 0.012 0.000 0.227 335 S C 1.955 176.614 174.600 0.098 0.000 1.026 335 S CA 1.182 59.426 58.200 0.073 0.000 0.981 335 S CB -0.503 62.726 63.200 0.048 0.000 0.818 335 S HN 0.471 nan 8.310 nan 0.000 0.472 336 V N 1.983 121.951 119.914 0.089 0.000 2.323 336 V HA -0.093 4.034 4.120 0.012 0.000 0.244 336 V C 2.671 178.831 176.094 0.109 0.000 1.041 336 V CA 1.506 63.873 62.300 0.112 0.000 1.025 336 V CB -1.271 30.607 31.823 0.092 0.000 0.656 336 V HN 0.513 nan 8.190 nan 0.000 0.451 337 A N 0.855 123.717 122.820 0.070 0.000 1.908 337 A HA -0.111 4.216 4.320 0.012 0.000 0.218 337 A C 2.403 179.993 177.584 0.011 0.000 1.181 337 A CA 2.073 54.123 52.037 0.021 0.000 0.627 337 A CB -1.243 17.778 19.000 0.034 0.000 0.818 337 A HN 0.527 nan 8.150 nan 0.000 0.445 338 G N -1.489 107.343 108.800 0.052 0.000 2.402 338 G HA2 -0.206 3.761 3.960 0.012 0.000 0.216 338 G HA3 -0.206 3.761 3.960 0.012 0.000 0.216 338 G C 1.497 176.427 174.900 0.050 0.000 1.162 338 G CA 1.062 46.188 45.100 0.044 0.000 0.777 338 G HN 0.512 nan 8.290 nan 0.000 0.539 339 F N 0.874 120.807 119.950 -0.029 0.000 2.134 339 F HA 0.114 4.648 4.527 0.012 0.000 0.299 339 F C 2.014 177.782 175.800 -0.054 0.000 1.097 339 F CA 1.101 59.083 58.000 -0.029 0.000 1.264 339 F CB 0.100 39.093 39.000 -0.011 0.000 1.001 339 F HN -0.001 nan 8.300 nan 0.000 0.479 340 L N 0.357 121.515 121.223 -0.109 0.000 2.653 340 L HA 0.087 4.434 4.340 0.012 0.000 0.231 340 L C 0.437 177.147 176.870 -0.267 0.000 1.153 340 L CA 0.090 54.784 54.840 -0.244 0.000 0.933 340 L CB -0.941 41.023 42.059 -0.158 0.000 1.175 340 L HN 0.214 nan 8.230 nan 0.000 0.473 341 N N 1.477 120.057 118.700 -0.200 0.000 2.714 341 N HA -0.231 4.516 4.740 0.012 0.000 0.252 341 N C -0.366 175.027 175.510 -0.195 0.000 1.014 341 N CA 0.425 53.377 53.050 -0.164 0.000 0.735 341 N CB -1.082 37.308 38.487 -0.162 0.000 0.924 341 N HN 0.342 nan 8.380 nan 0.000 0.540 342 L N 1.208 122.303 121.223 -0.214 0.000 2.395 342 L HA 0.141 4.488 4.340 0.012 0.000 0.268 342 L C 0.578 177.387 176.870 -0.102 0.000 1.223 342 L CA -0.326 54.349 54.840 -0.276 0.000 1.093 342 L CB -0.302 41.558 42.059 -0.332 0.000 1.349 342 L HN 0.156 nan 8.230 nan 0.000 0.427 343 T N 1.740 116.256 114.554 -0.064 0.000 2.905 343 T HA 0.151 4.508 4.350 0.012 0.000 0.299 343 T C 1.308 176.034 174.700 0.043 0.000 1.024 343 T CA 0.948 63.047 62.100 -0.002 0.000 1.151 343 T CB 0.892 69.766 68.868 0.009 0.000 0.987 343 T HN 0.959 nan 8.240 nan 0.000 0.535 344 G N 2.210 111.037 108.800 0.045 0.000 2.179 344 G HA2 -0.215 3.752 3.960 0.012 0.000 0.260 344 G HA3 -0.215 3.752 3.960 0.012 0.000 0.260 344 G C 0.173 175.120 174.900 0.079 0.000 0.977 344 G CA 0.026 45.164 45.100 0.064 0.000 0.641 344 G HN 0.591 nan 8.290 nan 0.000 0.533 345 K N -0.547 119.898 120.400 0.074 0.000 2.258 345 K HA 0.679 5.006 4.320 0.012 0.000 0.236 345 K C 1.322 177.968 176.600 0.077 0.000 1.008 345 K CA -0.178 56.163 56.287 0.091 0.000 0.869 345 K CB 0.908 33.473 32.500 0.109 0.000 1.171 345 K HN 1.156 nan 8.250 nan 0.000 0.447 346 G N 0.682 109.541 108.800 0.097 0.000 2.205 346 G HA2 -0.307 3.660 3.960 0.012 0.000 0.269 346 G HA3 -0.307 3.660 3.960 0.012 0.000 0.269 346 G C -0.287 174.669 174.900 0.092 0.000 0.977 346 G CA 0.823 45.984 45.100 0.102 0.000 0.652 346 G HN 0.530 nan 8.290 nan 0.000 0.539 347 E N -1.025 119.222 120.200 0.078 0.000 2.321 347 E HA 0.496 4.853 4.350 0.012 0.000 0.278 347 E C -0.542 176.094 176.600 0.060 0.000 0.902 347 E CA -0.950 55.492 56.400 0.069 0.000 0.758 347 E CB 1.773 31.506 29.700 0.056 0.000 1.213 347 E HN 0.173 nan 8.360 nan 0.000 0.426 348 I N 4.491 125.096 120.570 0.058 0.000 2.256 348 I HA 0.266 4.443 4.170 0.012 0.000 0.294 348 I C -0.725 175.411 176.117 0.033 0.000 1.127 348 I CA 0.119 61.445 61.300 0.044 0.000 1.247 348 I CB -0.059 37.968 38.000 0.045 0.000 1.460 348 I HN 0.227 nan 8.210 nan 0.000 0.511 349 L N 7.568 128.808 121.223 0.029 0.000 2.424 349 L HA 0.557 4.904 4.340 0.012 0.000 0.258 349 L C -2.459 174.423 176.870 0.021 0.000 0.995 349 L CA -2.054 52.800 54.840 0.023 0.000 0.821 349 L CB 2.756 44.829 42.059 0.024 0.000 1.383 349 L HN 0.220 nan 8.230 nan 0.000 0.410 350 P HA 0.069 nan 4.420 nan 0.000 0.266 350 P C 0.649 177.962 177.300 0.021 0.000 1.195 350 P CA 0.944 64.055 63.100 0.017 0.000 0.768 350 P CB 1.069 32.776 31.700 0.013 0.000 0.838 351 G N 1.843 110.658 108.800 0.025 0.000 2.258 351 G HA2 -0.206 3.761 3.960 0.012 0.000 0.233 351 G HA3 -0.206 3.761 3.960 0.012 0.000 0.233 351 G C 0.372 175.291 174.900 0.032 0.000 1.006 351 G CA -0.245 44.871 45.100 0.027 0.000 0.620 351 G HN 0.563 nan 8.290 nan 0.000 0.511 352 N N 1.850 120.570 118.700 0.034 0.000 2.445 352 N HA 0.459 5.206 4.740 0.012 0.000 0.264 352 N C -0.279 175.258 175.510 0.045 0.000 1.227 352 N CA -0.373 52.702 53.050 0.042 0.000 0.963 352 N CB 0.400 38.913 38.487 0.044 0.000 1.188 352 N HN 0.232 nan 8.380 nan 0.000 0.491 353 D N 0.096 120.531 120.400 0.058 0.000 2.414 353 D HA 0.146 4.793 4.640 0.012 0.000 0.242 353 D C -0.135 176.195 176.300 0.051 0.000 1.129 353 D CA -0.056 53.978 54.000 0.058 0.000 0.885 353 D CB 0.460 41.306 40.800 0.077 0.000 1.198 353 D HN 0.461 nan 8.370 nan 0.000 0.437 354 A N 2.545 125.391 122.820 0.042 0.000 3.026 354 A HA 0.109 4.436 4.320 0.012 0.000 0.272 354 A C -0.459 177.162 177.584 0.062 0.000 1.782 354 A CA -0.324 51.733 52.037 0.033 0.000 1.451 354 A CB -0.348 18.661 19.000 0.015 0.000 1.081 354 A HN 0.228 nan 8.150 nan 0.000 0.611 355 D N 1.643 122.082 120.400 0.065 0.000 2.454 355 D HA 0.565 5.212 4.640 0.012 0.000 0.225 355 D C -0.596 175.742 176.300 0.064 0.000 1.081 355 D CA 0.277 54.322 54.000 0.075 0.000 0.864 355 D CB 1.187 42.032 40.800 0.076 0.000 1.040 355 D HN 0.292 nan 8.370 nan 0.000 0.517 356 L N 1.108 122.386 121.223 0.093 0.000 2.376 356 L HA 0.554 4.901 4.340 0.012 0.000 0.258 356 L C -0.559 176.362 176.870 0.084 0.000 1.013 356 L CA -0.776 54.106 54.840 0.070 0.000 0.822 356 L CB 2.033 44.115 42.059 0.039 0.000 1.388 356 L HN 0.054 nan 8.230 nan 0.000 0.413 357 L N 1.675 122.904 121.223 0.009 0.000 2.346 357 L HA 0.731 5.078 4.340 0.012 0.000 0.274 357 L C -0.964 175.928 176.870 0.036 0.000 1.007 357 L CA -1.001 53.818 54.840 -0.035 0.000 0.818 357 L CB 2.153 44.082 42.059 -0.216 0.000 1.284 357 L HN 0.228 nan 8.230 nan 0.000 0.424 358 V N 3.924 123.875 119.914 0.060 0.000 2.378 358 V HA 0.511 4.638 4.120 0.012 0.000 0.288 358 V C 0.104 176.224 176.094 0.042 0.000 1.016 358 V CA -0.245 62.103 62.300 0.080 0.000 0.840 358 V CB 1.562 33.463 31.823 0.130 0.000 0.994 358 V HN 0.731 nan 8.190 nan 0.000 0.431 359 M N 2.820 122.446 119.600 0.042 0.000 2.796 359 M HA 0.554 5.041 4.480 0.012 0.000 0.303 359 M C 0.334 176.658 176.300 0.041 0.000 1.240 359 M CA -0.668 54.650 55.300 0.030 0.000 0.831 359 M CB 2.570 35.180 32.600 0.016 0.000 1.750 359 M HN 0.676 nan 8.290 nan 0.000 0.484 360 T N -2.693 111.881 114.554 0.033 0.000 2.816 360 T HA 0.308 4.665 4.350 0.012 0.000 0.282 360 T C -2.286 172.435 174.700 0.034 0.000 0.993 360 T CA -1.449 60.673 62.100 0.037 0.000 0.994 360 T CB 0.449 69.336 68.868 0.031 0.000 1.025 360 T HN 0.337 nan 8.240 nan 0.000 0.529 361 P HA 0.035 nan 4.420 nan 0.000 0.225 361 P C 0.554 177.863 177.300 0.015 0.000 1.148 361 P CA 0.715 63.838 63.100 0.039 0.000 0.779 361 P CB -0.005 31.730 31.700 0.058 0.000 0.780 362 E N -0.800 119.411 120.200 0.017 0.000 2.403 362 E HA 0.188 4.545 4.350 0.012 0.000 0.188 362 E C 0.310 176.915 176.600 0.009 0.000 1.056 362 E CA -0.098 56.310 56.400 0.013 0.000 0.892 362 E CB -0.828 28.884 29.700 0.019 0.000 1.049 362 E HN 0.064 nan 8.360 nan 0.000 0.465 363 L N 0.259 121.483 121.223 0.002 0.000 3.634 363 L HA -0.317 4.030 4.340 0.012 0.000 0.423 363 L C -0.366 176.525 176.870 0.035 0.000 1.253 363 L CA 0.527 55.373 54.840 0.010 0.000 0.885 363 L CB -1.522 40.539 42.059 0.003 0.000 1.789 363 L HN 0.197 nan 8.230 nan 0.000 0.904 364 R N 0.424 120.942 120.500 0.030 0.000 2.387 364 R HA 0.654 5.001 4.340 0.012 0.000 0.314 364 R C 0.202 176.518 176.300 0.028 0.000 0.958 364 R CA -0.950 55.170 56.100 0.035 0.000 0.846 364 R CB 1.760 32.077 30.300 0.028 0.000 1.147 364 R HN 0.132 nan 8.270 nan 0.000 0.447 365 I N 2.957 123.543 120.570 0.026 0.000 2.618 365 I HA -0.103 4.074 4.170 0.012 0.000 0.284 365 I C 1.097 177.214 176.117 0.001 0.000 1.146 365 I CA 0.788 62.090 61.300 0.003 0.000 1.425 365 I CB 0.669 38.660 38.000 -0.014 0.000 1.383 365 I HN 0.716 nan 8.210 nan 0.000 0.562 366 E N 4.077 124.277 120.200 -0.001 0.000 2.288 366 E HA 0.132 4.489 4.350 0.012 0.000 0.200 366 E C -0.137 176.452 176.600 -0.019 0.000 0.880 366 E CA 0.188 56.589 56.400 0.001 0.000 0.971 366 E CB 0.538 30.250 29.700 0.020 0.000 0.954 366 E HN 0.626 nan 8.360 nan 0.000 0.489 367 Q N 0.512 120.301 119.800 -0.017 0.000 2.423 367 Q HA 0.580 4.927 4.340 0.012 0.000 0.278 367 Q C -1.397 174.555 176.000 -0.080 0.000 1.097 367 Q CA -0.718 55.042 55.803 -0.072 0.000 0.809 367 Q CB 3.555 32.276 28.738 -0.029 0.000 1.391 367 Q HN -0.110 nan 8.270 nan 0.000 0.428 368 V N 1.646 121.442 119.914 -0.197 0.000 2.623 368 V HA 0.425 4.552 4.120 0.012 0.000 0.304 368 V C -1.657 174.289 176.094 -0.247 0.000 1.054 368 V CA -0.806 61.413 62.300 -0.136 0.000 0.882 368 V CB 1.244 32.991 31.823 -0.128 0.000 1.002 368 V HN 0.635 nan 8.190 nan 0.000 0.424 369 Y N 2.264 122.537 120.300 -0.043 0.000 2.377 369 Y HA 0.795 5.351 4.550 0.010 0.000 0.339 369 Y C 0.361 176.245 175.900 -0.028 0.000 1.011 369 Y CA -0.685 57.398 58.100 -0.028 0.000 1.093 369 Y CB 2.249 40.700 38.460 -0.014 0.000 1.201 369 Y HN 0.730 nan 8.280 nan 0.000 0.455 370 A N 3.057 125.937 122.820 0.100 0.000 2.332 370 A HA 0.682 5.009 4.320 0.012 0.000 0.300 370 A C 0.010 177.629 177.584 0.059 0.000 1.153 370 A CA -1.090 50.980 52.037 0.055 0.000 0.764 370 A CB 0.370 19.371 19.000 0.003 0.000 1.174 370 A HN 0.955 nan 8.150 nan 0.000 0.467 371 R N 1.520 122.056 120.500 0.059 0.000 3.405 371 R HA -0.252 4.095 4.340 0.012 0.000 0.258 371 R C 1.222 177.555 176.300 0.055 0.000 1.030 371 R CA 1.393 57.520 56.100 0.045 0.000 0.691 371 R CB -1.798 28.514 30.300 0.020 0.000 1.093 371 R HN 2.445 nan 8.270 nan 0.000 0.448 372 G N -2.896 105.959 108.800 0.092 0.000 2.205 372 G HA2 -0.380 3.587 3.960 0.012 0.000 0.261 372 G HA3 -0.380 3.587 3.960 0.012 0.000 0.261 372 G C 0.186 175.196 174.900 0.183 0.000 0.980 372 G CA 0.712 45.878 45.100 0.111 0.000 0.632 372 G HN 0.794 nan 8.290 nan 0.000 0.533 373 K N 1.102 121.585 120.400 0.138 0.000 2.156 373 K HA 0.777 5.104 4.320 0.012 0.000 0.271 373 K C 0.366 176.979 176.600 0.022 0.000 0.995 373 K CA -0.502 55.835 56.287 0.083 0.000 0.890 373 K CB 1.278 33.786 32.500 0.014 0.000 1.073 373 K HN 0.823 nan 8.250 nan 0.000 0.454 374 L N 4.489 125.663 121.223 -0.083 0.000 2.456 374 L HA 0.143 4.490 4.340 0.012 0.000 0.277 374 L C 0.371 177.090 176.870 -0.251 0.000 1.124 374 L CA 0.058 54.662 54.840 -0.393 0.000 0.880 374 L CB 0.411 42.271 42.059 -0.332 0.000 1.192 374 L HN 0.846 nan 8.230 nan 0.000 0.463 375 M N 4.940 124.383 119.600 -0.262 0.000 2.545 375 M HA 0.165 4.652 4.480 0.012 0.000 0.264 375 M C 0.230 176.438 176.300 -0.154 0.000 1.155 375 M CA 0.602 55.804 55.300 -0.162 0.000 1.162 375 M CB 0.071 32.597 32.600 -0.124 0.000 1.330 375 M HN 0.290 nan 8.290 nan 0.000 0.479 376 V N 0.734 120.531 119.914 -0.195 0.000 2.577 376 V HA 0.283 4.410 4.120 0.012 0.000 0.303 376 V C 0.567 176.563 176.094 -0.164 0.000 1.042 376 V CA -0.700 61.513 62.300 -0.144 0.000 0.872 376 V CB 2.690 34.444 31.823 -0.115 0.000 0.998 376 V HN 0.194 nan 8.190 nan 0.000 0.423 377 K N 1.464 121.796 120.400 -0.112 0.000 2.118 377 K HA 0.190 4.517 4.320 0.012 0.000 0.214 377 K C 0.047 176.614 176.600 -0.056 0.000 1.023 377 K CA 0.586 56.819 56.287 -0.092 0.000 0.948 377 K CB 0.247 32.709 32.500 -0.065 0.000 0.851 377 K HN 0.605 nan 8.250 nan 0.000 0.455 378 D N -0.170 120.208 120.400 -0.036 0.000 3.123 378 D HA 0.171 4.818 4.640 0.012 0.000 0.305 378 D C 0.213 176.503 176.300 -0.016 0.000 1.373 378 D CA 0.172 54.161 54.000 -0.018 0.000 0.889 378 D CB 1.025 41.819 40.800 -0.010 0.000 1.070 378 D HN 0.616 nan 8.370 nan 0.000 0.494 379 G N 0.313 109.099 108.800 -0.023 0.000 2.199 379 G HA2 -0.269 3.698 3.960 0.012 0.000 0.254 379 G HA3 -0.269 3.698 3.960 0.012 0.000 0.254 379 G C 0.608 175.497 174.900 -0.018 0.000 0.982 379 G CA 0.533 45.623 45.100 -0.016 0.000 0.632 379 G HN 0.688 nan 8.290 nan 0.000 0.529 380 K N -0.218 120.166 120.400 -0.026 0.000 2.259 380 K HA 0.997 5.324 4.320 0.012 0.000 0.252 380 K C 0.236 176.811 176.600 -0.042 0.000 0.936 380 K CA 0.416 56.688 56.287 -0.025 0.000 0.810 380 K CB 1.541 34.031 32.500 -0.018 0.000 1.143 380 K HN 1.920 nan 8.250 nan 0.000 0.427 381 A N 0.436 123.231 122.820 -0.041 0.000 2.488 381 A HA 0.397 4.724 4.320 0.012 0.000 0.249 381 A C 1.136 178.688 177.584 -0.053 0.000 1.083 381 A CA 0.253 52.257 52.037 -0.054 0.000 0.768 381 A CB -0.881 18.090 19.000 -0.048 0.000 1.017 381 A HN 1.663 nan 8.150 nan 0.000 0.496 382 C N 0.883 120.142 119.300 -0.067 0.000 3.104 382 C HA 0.574 5.041 4.460 0.012 0.000 0.284 382 C C 0.072 175.024 174.990 -0.062 0.000 1.326 382 C CA -0.543 58.439 59.018 -0.061 0.000 1.725 382 C CB -1.791 25.908 27.740 -0.067 0.000 2.156 382 C HN 0.453 nan 8.230 nan 0.000 0.638 383 V N 1.688 121.562 119.914 -0.067 0.000 2.623 383 V HA 0.518 4.645 4.120 0.012 0.000 0.304 383 V C -0.674 175.382 176.094 -0.064 0.000 1.054 383 V CA -0.221 62.039 62.300 -0.067 0.000 0.882 383 V CB 1.829 33.608 31.823 -0.074 0.000 1.002 383 V HN 0.401 nan 8.190 nan 0.000 0.424 384 K N 1.936 122.298 120.400 -0.063 0.000 2.444 384 K HA 0.696 5.023 4.320 0.012 0.000 0.252 384 K C 0.255 176.812 176.600 -0.072 0.000 0.993 384 K CA -0.781 55.471 56.287 -0.058 0.000 0.847 384 K CB 2.387 34.860 32.500 -0.044 0.000 1.340 384 K HN 0.843 nan 8.250 nan 0.000 0.446 385 G N 0.220 108.985 108.800 -0.058 0.000 2.559 385 G HA2 -0.031 3.936 3.960 0.012 0.000 0.235 385 G HA3 -0.031 3.936 3.960 0.012 0.000 0.235 385 G C 0.771 175.592 174.900 -0.131 0.000 1.266 385 G CA -0.113 44.946 45.100 -0.069 0.000 0.847 385 G HN 0.574 nan 8.290 nan 0.000 0.583 386 T N 1.294 115.705 114.554 -0.239 0.000 2.649 386 T HA -0.225 4.132 4.350 0.012 0.000 0.268 386 T C 1.227 175.523 174.700 -0.672 0.000 1.036 386 T CA 1.862 63.637 62.100 -0.542 0.000 1.157 386 T CB -0.275 68.085 68.868 -0.847 0.000 0.861 386 T HN 0.444 nan 8.240 nan 0.000 0.445 387 F N 0.954 120.898 119.950 -0.009 0.000 2.772 387 F HA 0.376 4.910 4.527 0.012 0.000 0.302 387 F C 0.962 176.760 175.800 -0.003 0.000 1.136 387 F CA -0.758 57.239 58.000 -0.006 0.000 1.322 387 F CB 0.007 39.004 39.000 -0.004 0.000 0.967 387 F HN 0.043 nan 8.300 nan 0.000 0.513 388 E N 0.000 120.253 120.200 0.089 0.000 2.725 388 E HA 0.000 4.357 4.350 0.012 0.000 0.291 388 E CA 0.000 56.439 56.400 0.065 0.000 0.976 388 E CB 0.000 29.714 29.700 0.024 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440