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 2vjn_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGAG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.534 174.700 -0.277 0.000 1.109 2 T CA 0.000 62.025 62.100 -0.125 0.000 1.349 2 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 3 K N 3.306 123.466 120.400 -0.401 0.000 2.281 3 K HA 0.528 4.850 4.320 0.003 0.000 0.242 3 K C -2.075 174.165 176.600 -0.601 0.000 0.971 3 K CA -2.560 53.238 56.287 -0.814 0.000 0.834 3 K CB 1.886 33.983 32.500 -0.672 0.000 1.181 3 K HN 0.228 nan 8.250 nan 0.000 0.435 4 P HA -0.125 nan 4.420 nan 0.000 0.216 4 P C 0.509 177.672 177.300 -0.229 0.000 1.150 4 P CA 1.296 64.163 63.100 -0.388 0.000 0.843 4 P CB 0.245 31.720 31.700 -0.375 0.000 0.787 5 L N -1.664 119.430 121.223 -0.216 0.000 2.818 5 L HA 0.189 4.531 4.340 0.003 0.000 0.243 5 L C -0.023 176.780 176.870 -0.111 0.000 1.185 5 L CA -0.421 54.344 54.840 -0.125 0.000 0.988 5 L CB -0.405 41.599 42.059 -0.092 0.000 1.292 5 L HN -0.150 nan 8.230 nan 0.000 0.519 6 D N 1.685 122.002 120.400 -0.139 0.000 2.531 6 D HA 0.189 4.831 4.640 0.003 0.000 0.239 6 D C 1.325 177.582 176.300 -0.072 0.000 1.144 6 D CA 1.513 55.450 54.000 -0.105 0.000 0.869 6 D CB 1.157 41.887 40.800 -0.118 0.000 1.160 6 D HN 0.367 nan 8.370 nan 0.000 0.484 7 G N 2.278 111.044 108.800 -0.057 0.000 2.176 7 G HA2 -0.236 3.726 3.960 0.003 0.000 0.253 7 G HA3 -0.236 3.726 3.960 0.003 0.000 0.253 7 G C 0.325 175.201 174.900 -0.039 0.000 0.979 7 G CA -0.393 44.681 45.100 -0.043 0.000 0.641 7 G HN 0.485 nan 8.290 nan 0.000 0.530 8 I N 1.951 122.494 120.570 -0.045 0.000 2.337 8 I HA 0.259 4.431 4.170 0.003 0.000 0.291 8 I C -0.317 175.776 176.117 -0.040 0.000 1.046 8 I CA -0.916 60.360 61.300 -0.040 0.000 1.324 8 I CB 0.620 38.595 38.000 -0.042 0.000 1.409 8 I HN 0.014 nan 8.210 nan 0.000 0.494 9 N N 6.606 125.285 118.700 -0.035 0.000 2.420 9 N HA 0.250 4.992 4.740 0.003 0.000 0.249 9 N C -0.499 174.989 175.510 -0.037 0.000 1.033 9 N CA -0.236 52.792 53.050 -0.038 0.000 0.944 9 N CB 2.090 40.557 38.487 -0.033 0.000 1.113 9 N HN 0.233 nan 8.380 nan 0.000 0.502 10 V N 3.176 123.061 119.914 -0.048 0.000 2.347 10 V HA 0.245 4.366 4.120 0.003 0.000 0.280 10 V C 0.079 176.126 176.094 -0.078 0.000 1.021 10 V CA -0.864 61.407 62.300 -0.049 0.000 0.847 10 V CB 1.450 33.242 31.823 -0.051 0.000 0.990 10 V HN 0.410 nan 8.190 nan 0.000 0.444 11 L N 4.822 125.996 121.223 -0.081 0.000 2.261 11 L HA 0.545 4.886 4.340 0.003 0.000 0.289 11 L C -0.333 176.394 176.870 -0.239 0.000 1.059 11 L CA 0.268 54.994 54.840 -0.190 0.000 0.816 11 L CB 0.895 42.856 42.059 -0.162 0.000 1.191 11 L HN 0.687 nan 8.230 nan 0.000 0.431 12 D N 3.825 124.042 120.400 -0.305 0.000 2.441 12 D HA 0.195 4.837 4.640 0.003 0.000 0.231 12 D C 0.150 176.298 176.300 -0.252 0.000 1.073 12 D CA -0.177 53.712 54.000 -0.186 0.000 0.850 12 D CB 0.441 41.174 40.800 -0.113 0.000 1.062 12 D HN 0.394 nan 8.370 nan 0.000 0.524 13 F N 1.005 120.933 119.950 -0.036 0.000 2.765 13 F HA 0.081 4.610 4.527 0.003 0.000 0.302 13 F C 1.602 177.318 175.800 -0.139 0.000 1.111 13 F CA -0.178 57.801 58.000 -0.035 0.000 1.359 13 F CB -0.033 38.966 39.000 -0.003 0.000 1.097 13 F HN 0.210 nan 8.300 nan 0.000 0.577 14 T N -0.483 114.076 114.554 0.008 0.000 2.899 14 T HA 0.301 4.653 4.350 0.003 0.000 0.295 14 T C -0.304 174.401 174.700 0.008 0.000 1.033 14 T CA -0.413 61.630 62.100 -0.096 0.000 1.084 14 T CB 0.913 69.709 68.868 -0.120 0.000 0.979 14 T HN 0.373 nan 8.240 nan 0.000 0.532 15 H N -0.651 118.335 119.070 -0.140 0.000 2.990 15 H HA 0.635 5.193 4.556 0.002 0.000 0.343 15 H C 0.258 175.488 175.328 -0.164 0.000 1.270 15 H CA -0.667 55.317 56.048 -0.107 0.000 1.118 15 H CB 0.630 30.363 29.762 -0.049 0.000 1.861 15 H HN 0.680 nan 8.280 nan 0.000 0.544 16 V N -0.731 119.093 119.914 -0.149 0.000 0.688 16 V HA -0.407 3.715 4.120 0.003 0.000 0.092 16 V C 1.569 177.341 176.094 -0.536 0.000 0.820 16 V CA 2.243 64.322 62.300 -0.368 0.000 3.106 16 V CB -1.780 29.875 31.823 -0.280 0.000 0.214 16 V HN 1.004 nan 8.190 nan 0.000 0.138 17 Q N -0.931 118.600 119.800 -0.448 0.000 2.586 17 Q HA 0.454 4.795 4.340 0.003 0.000 0.243 17 Q C 1.900 177.772 176.000 -0.214 0.000 0.846 17 Q CA 1.035 56.536 55.803 -0.503 0.000 0.959 17 Q CB 0.616 29.079 28.738 -0.459 0.000 1.227 17 Q HN 0.948 nan 8.270 nan 0.000 0.611 18 A N 0.742 123.466 122.820 -0.160 0.000 1.855 18 A HA -0.007 4.314 4.320 0.003 0.000 0.215 18 A C 2.128 179.674 177.584 -0.063 0.000 1.191 18 A CA 1.710 53.702 52.037 -0.075 0.000 0.613 18 A CB -1.362 17.589 19.000 -0.081 0.000 0.829 18 A HN 0.551 nan 8.150 nan 0.000 0.442 19 G N -0.030 108.700 108.800 -0.116 0.000 2.433 19 G HA2 -0.124 3.838 3.960 0.003 0.000 0.216 19 G HA3 -0.124 3.838 3.960 0.003 0.000 0.216 19 G C -0.300 174.556 174.900 -0.073 0.000 1.186 19 G CA 1.284 46.323 45.100 -0.102 0.000 0.779 19 G HN 0.486 nan 8.290 nan 0.000 0.543 20 P HA -0.041 nan 4.420 nan 0.000 0.218 20 P C 2.140 179.454 177.300 0.023 0.000 1.148 20 P CA 1.867 64.942 63.100 -0.042 0.000 0.822 20 P CB -0.089 31.570 31.700 -0.069 0.000 0.784 21 A N -1.045 121.844 122.820 0.116 0.000 1.902 21 A HA -0.252 4.070 4.320 0.003 0.000 0.217 21 A C 2.471 180.040 177.584 -0.025 0.000 1.181 21 A CA 1.786 53.888 52.037 0.108 0.000 0.623 21 A CB -1.826 17.299 19.000 0.210 0.000 0.818 21 A HN 0.301 nan 8.150 nan 0.000 0.443 22 C N -0.067 119.226 119.300 -0.012 0.000 2.413 22 C HA -0.146 4.315 4.460 0.003 0.000 0.278 22 C C 3.240 178.192 174.990 -0.062 0.000 1.224 22 C CA 2.559 61.563 59.018 -0.024 0.000 1.732 22 C CB -1.427 26.305 27.740 -0.014 0.000 2.050 22 C HN 0.744 nan 8.230 nan 0.000 0.463 23 T N -1.340 113.169 114.554 -0.075 0.000 2.904 23 T HA -0.209 4.143 4.350 0.003 0.000 0.267 23 T C 1.878 176.484 174.700 -0.157 0.000 1.059 23 T CA 1.808 63.852 62.100 -0.093 0.000 1.137 23 T CB -0.690 68.131 68.868 -0.078 0.000 0.879 23 T HN 0.817 nan 8.240 nan 0.000 0.467 24 Q N -0.071 119.593 119.800 -0.226 0.000 2.050 24 Q HA -0.111 4.231 4.340 0.003 0.000 0.202 24 Q C 2.315 177.900 176.000 -0.692 0.000 0.980 24 Q CA 1.545 57.081 55.803 -0.445 0.000 0.840 24 Q CB -0.261 28.176 28.738 -0.501 0.000 0.898 24 Q HN 0.469 nan 8.270 nan 0.000 0.424 25 M N -0.044 119.280 119.600 -0.461 0.000 2.175 25 M HA -0.095 4.386 4.480 0.003 0.000 0.264 25 M C 1.807 178.077 176.300 -0.050 0.000 1.063 25 M CA 1.570 56.712 55.300 -0.264 0.000 1.119 25 M CB -0.077 32.525 32.600 0.002 0.000 1.377 25 M HN 0.291 nan 8.290 nan 0.000 0.415 26 M N -1.277 118.283 119.600 -0.068 0.000 2.117 26 M HA -0.104 4.378 4.480 0.003 0.000 0.262 26 M C 2.152 178.440 176.300 -0.019 0.000 1.065 26 M CA 1.726 57.010 55.300 -0.028 0.000 1.114 26 M CB -1.207 31.366 32.600 -0.044 0.000 1.361 26 M HN 0.480 nan 8.290 nan 0.000 0.408 27 G N 0.118 108.879 108.800 -0.064 0.000 2.440 27 G HA2 -0.204 3.758 3.960 0.003 0.000 0.218 27 G HA3 -0.204 3.758 3.960 0.003 0.000 0.218 27 G C 1.158 176.159 174.900 0.167 0.000 1.154 27 G CA 0.590 45.690 45.100 -0.001 0.000 0.767 27 G HN 0.281 nan 8.290 nan 0.000 0.552 28 F N 0.735 120.701 119.950 0.027 0.000 2.216 28 F HA 0.122 4.650 4.527 0.003 0.000 0.300 28 F C 2.268 178.121 175.800 0.087 0.000 1.085 28 F CA 0.112 58.149 58.000 0.061 0.000 1.326 28 F CB -0.550 38.505 39.000 0.091 0.000 1.027 28 F HN 0.069 nan 8.300 nan 0.000 0.497 29 L N -1.001 120.364 121.223 0.237 0.000 2.653 29 L HA 0.309 4.651 4.340 0.003 0.000 0.232 29 L C 1.570 178.374 176.870 -0.110 0.000 1.169 29 L CA 0.621 55.495 54.840 0.056 0.000 0.951 29 L CB -0.629 41.447 42.059 0.029 0.000 1.181 29 L HN 0.349 nan 8.230 nan 0.000 0.460 30 G N -0.258 108.518 108.800 -0.040 0.000 2.201 30 G HA2 -0.227 3.735 3.960 0.003 0.000 0.212 30 G HA3 -0.227 3.735 3.960 0.003 0.000 0.212 30 G C 0.476 175.339 174.900 -0.062 0.000 0.994 30 G CA -0.155 44.896 45.100 -0.082 0.000 0.644 30 G HN 0.465 nan 8.290 nan 0.000 0.508 31 A N 0.150 122.942 122.820 -0.047 0.000 2.520 31 A HA 0.497 4.818 4.320 0.003 0.000 0.235 31 A C 0.544 178.102 177.584 -0.044 0.000 1.065 31 A CA 0.856 52.864 52.037 -0.048 0.000 0.764 31 A CB 0.189 19.162 19.000 -0.045 0.000 1.002 31 A HN 1.074 nan 8.150 nan 0.000 0.502 32 N N 1.994 120.664 118.700 -0.050 0.000 2.521 32 N HA 0.325 5.067 4.740 0.003 0.000 0.236 32 N C -1.099 174.372 175.510 -0.064 0.000 1.067 32 N CA -0.138 52.879 53.050 -0.056 0.000 0.939 32 N CB 0.327 38.782 38.487 -0.053 0.000 1.201 32 N HN 0.248 nan 8.380 nan 0.000 0.511 33 V N 5.102 124.974 119.914 -0.070 0.000 2.364 33 V HA 0.366 4.488 4.120 0.003 0.000 0.272 33 V C 0.506 176.546 176.094 -0.091 0.000 1.036 33 V CA -0.623 61.630 62.300 -0.078 0.000 0.880 33 V CB 0.693 32.470 31.823 -0.077 0.000 0.991 33 V HN 0.500 nan 8.190 nan 0.000 0.460 34 I N 5.143 125.653 120.570 -0.099 0.000 2.330 34 I HA 0.365 4.537 4.170 0.003 0.000 0.286 34 I C 0.303 176.348 176.117 -0.120 0.000 1.025 34 I CA -0.385 60.854 61.300 -0.102 0.000 1.197 34 I CB 1.114 39.052 38.000 -0.103 0.000 1.358 34 I HN 0.529 nan 8.210 nan 0.000 0.467 35 K N 7.703 128.060 120.400 -0.072 0.000 2.285 35 K HA 0.441 4.763 4.320 0.003 0.000 0.286 35 K C -0.574 175.993 176.600 -0.057 0.000 1.072 35 K CA -0.412 55.841 56.287 -0.057 0.000 0.913 35 K CB 0.641 33.154 32.500 0.021 0.000 1.067 35 K HN 0.563 nan 8.250 nan 0.000 0.479 36 I N 4.688 125.180 120.570 -0.130 0.000 2.325 36 I HA 0.123 4.295 4.170 0.003 0.000 0.291 36 I C 0.112 176.243 176.117 0.022 0.000 1.019 36 I CA -0.095 61.148 61.300 -0.095 0.000 1.302 36 I CB 1.018 38.872 38.000 -0.243 0.000 1.401 36 I HN 0.573 nan 8.210 nan 0.000 0.485 37 E N 5.644 125.870 120.200 0.043 0.000 2.277 37 E HA 0.391 4.743 4.350 0.003 0.000 0.266 37 E C -0.635 175.996 176.600 0.052 0.000 0.901 37 E CA -1.145 55.291 56.400 0.059 0.000 0.782 37 E CB 2.438 32.167 29.700 0.048 0.000 1.228 37 E HN 0.437 nan 8.360 nan 0.000 0.424 38 R N 2.252 122.779 120.500 0.044 0.000 2.522 38 R HA 0.061 4.403 4.340 0.003 0.000 0.284 38 R C -0.184 176.123 176.300 0.013 0.000 1.032 38 R CA -0.080 56.038 56.100 0.029 0.000 1.049 38 R CB 0.434 30.740 30.300 0.011 0.000 0.956 38 R HN 0.446 nan 8.270 nan 0.000 0.422 39 R N 2.471 122.979 120.500 0.013 0.000 2.537 39 R HA -0.072 4.270 4.340 0.003 0.000 0.281 39 R C 1.102 177.403 176.300 0.001 0.000 0.988 39 R CA 1.435 57.539 56.100 0.007 0.000 1.077 39 R CB 0.314 30.618 30.300 0.007 0.000 0.932 39 R HN 1.056 nan 8.270 nan 0.000 0.409 40 G N 0.935 109.734 108.800 -0.002 0.000 2.812 40 G HA2 -0.396 3.566 3.960 0.003 0.000 0.219 40 G HA3 -0.396 3.566 3.960 0.003 0.000 0.219 40 G C 0.827 175.715 174.900 -0.019 0.000 1.275 40 G CA 0.475 45.571 45.100 -0.007 0.000 0.769 40 G HN 0.649 nan 8.290 nan 0.000 0.527 41 S N 0.082 115.769 115.700 -0.022 0.000 2.641 41 S HA 0.516 4.987 4.470 0.003 0.000 0.239 41 S C 2.149 176.720 174.600 -0.047 0.000 1.081 41 S CA 1.418 59.599 58.200 -0.033 0.000 0.904 41 S CB 0.439 63.624 63.200 -0.024 0.000 0.803 41 S HN 2.648 nan 8.310 nan 0.000 0.510 42 G N 2.250 111.029 108.800 -0.034 0.000 2.601 42 G HA2 -0.227 3.735 3.960 0.003 0.000 0.252 42 G HA3 -0.227 3.735 3.960 0.003 0.000 0.252 42 G C -0.734 174.151 174.900 -0.026 0.000 1.294 42 G CA -0.013 45.069 45.100 -0.030 0.000 0.912 42 G HN 0.560 nan 8.290 nan 0.000 0.574 43 D N 1.050 121.455 120.400 0.009 0.000 2.520 43 D HA 0.219 4.861 4.640 0.003 0.000 0.243 43 D C 1.977 178.296 176.300 0.032 0.000 1.160 43 D CA 0.558 54.597 54.000 0.064 0.000 0.877 43 D CB 0.596 41.518 40.800 0.204 0.000 1.150 43 D HN 0.636 nan 8.370 nan 0.000 0.494 44 M N 2.170 121.803 119.600 0.055 0.000 2.446 44 M HA -0.114 4.368 4.480 0.003 0.000 0.263 44 M C 1.720 178.118 176.300 0.164 0.000 1.066 44 M CA 1.667 57.017 55.300 0.083 0.000 1.087 44 M CB -1.225 31.433 32.600 0.096 0.000 1.406 44 M HN 0.283 nan 8.290 nan 0.000 0.459 45 T N -1.942 112.675 114.554 0.105 0.000 2.962 45 T HA -0.033 4.319 4.350 0.003 0.000 0.270 45 T C 1.861 176.652 174.700 0.151 0.000 1.088 45 T CA 1.182 63.300 62.100 0.029 0.000 1.127 45 T CB -0.464 68.121 68.868 -0.471 0.000 0.883 45 T HN 0.561 nan 8.240 nan 0.000 0.493 46 R N 1.114 121.635 120.500 0.035 0.000 2.096 46 R HA -0.024 4.317 4.340 0.003 0.000 0.240 46 R C 2.603 178.908 176.300 0.008 0.000 1.139 46 R CA 1.574 57.587 56.100 -0.145 0.000 0.952 46 R CB -0.707 29.360 30.300 -0.388 0.000 0.854 46 R HN 0.554 nan 8.270 nan 0.000 0.436 47 G N -0.873 107.963 108.800 0.059 0.000 3.284 47 G HA2 -0.090 3.872 3.960 0.003 0.000 0.236 47 G HA3 -0.090 3.872 3.960 0.003 0.000 0.236 47 G C -0.624 174.380 174.900 0.174 0.000 1.158 47 G CA -0.581 44.568 45.100 0.082 0.000 0.774 47 G HN 0.182 nan 8.290 nan 0.000 0.545 48 W N 1.400 122.727 121.300 0.044 0.000 2.357 48 W HA 0.494 5.157 4.660 0.005 0.000 0.317 48 W C 0.060 176.648 176.519 0.115 0.000 1.101 48 W CA -1.454 55.945 57.345 0.090 0.000 1.380 48 W CB -0.356 29.186 29.460 0.138 0.000 1.266 48 W HN 0.034 nan 8.180 nan 0.000 0.419 49 L N 4.972 126.442 121.223 0.412 0.000 3.795 49 L HA -0.324 4.018 4.340 0.003 0.000 0.489 49 L C 0.786 177.785 176.870 0.215 0.000 1.259 49 L CA 0.562 55.583 54.840 0.302 0.000 0.765 49 L CB -1.306 40.990 42.059 0.395 0.000 1.519 49 L HN 0.477 nan 8.230 nan 0.000 0.842 50 Q N 0.990 120.888 119.800 0.163 0.000 2.337 50 Q HA 0.013 4.354 4.340 0.003 0.000 0.270 50 Q C 1.370 177.425 176.000 0.091 0.000 1.002 50 Q CA 0.487 56.361 55.803 0.118 0.000 0.888 50 Q CB 0.630 29.421 28.738 0.087 0.000 1.222 50 Q HN 0.410 nan 8.270 nan 0.000 0.400 51 D N 1.866 122.314 120.400 0.079 0.000 2.333 51 D HA -0.028 4.613 4.640 0.003 0.000 0.208 51 D C -0.279 176.053 176.300 0.053 0.000 0.984 51 D CA 0.578 54.616 54.000 0.064 0.000 0.873 51 D CB 0.521 41.357 40.800 0.061 0.000 0.935 51 D HN 0.252 nan 8.370 nan 0.000 0.521 52 K N 1.519 121.951 120.400 0.052 0.000 2.378 52 K HA 0.376 4.698 4.320 0.003 0.000 0.252 52 K C -2.764 173.858 176.600 0.038 0.000 0.931 52 K CA -2.023 54.290 56.287 0.043 0.000 0.794 52 K CB 2.566 35.092 32.500 0.043 0.000 1.181 52 K HN -0.101 nan 8.250 nan 0.000 0.425 53 P HA -0.017 nan 4.420 nan 0.000 0.267 53 P C -0.708 176.603 177.300 0.019 0.000 1.209 53 P CA 0.102 63.217 63.100 0.024 0.000 0.763 53 P CB 0.284 31.996 31.700 0.020 0.000 0.816 54 N N -0.361 118.348 118.700 0.015 0.000 2.725 54 N HA -0.112 4.630 4.740 0.003 0.000 0.249 54 N C -0.539 174.974 175.510 0.005 0.000 1.103 54 N CA 0.700 53.754 53.050 0.006 0.000 0.707 54 N CB -1.781 36.708 38.487 0.003 0.000 1.043 54 N HN 0.245 nan 8.380 nan 0.000 0.553 55 V N 0.406 120.329 119.914 0.015 0.000 2.680 55 V HA 0.243 4.365 4.120 0.003 0.000 0.309 55 V C 0.291 176.396 176.094 0.018 0.000 1.052 55 V CA -0.989 61.322 62.300 0.019 0.000 0.908 55 V CB 2.320 34.164 31.823 0.035 0.000 1.001 55 V HN 0.011 nan 8.190 nan 0.000 0.431 56 D N 2.735 123.137 120.400 0.004 0.000 2.493 56 D HA 0.094 4.735 4.640 0.003 0.000 0.240 56 D C 0.648 177.004 176.300 0.093 0.000 1.142 56 D CA 0.349 54.346 54.000 -0.006 0.000 0.872 56 D CB 1.107 41.878 40.800 -0.049 0.000 1.173 56 D HN 0.722 nan 8.370 nan 0.000 0.467 57 S N 1.829 117.607 115.700 0.130 0.000 2.596 57 S HA 0.079 4.551 4.470 0.003 0.000 0.260 57 S C 1.604 176.297 174.600 0.154 0.000 1.336 57 S CA -0.664 57.630 58.200 0.156 0.000 0.993 57 S CB 0.739 64.067 63.200 0.213 0.000 0.923 57 S HN 0.461 nan 8.310 nan 0.000 0.567 58 L N 0.372 121.654 121.223 0.098 0.000 2.131 58 L HA -0.076 4.266 4.340 0.003 0.000 0.210 58 L C 2.326 179.275 176.870 0.131 0.000 1.092 58 L CA 1.457 56.317 54.840 0.033 0.000 0.759 58 L CB -0.601 41.468 42.059 0.016 0.000 0.903 58 L HN 0.842 nan 8.230 nan 0.000 0.435 59 Y N -0.358 119.947 120.300 0.010 0.000 2.128 59 Y HA -0.404 4.147 4.550 0.002 0.000 0.284 59 Y C 2.603 178.554 175.900 0.085 0.000 1.154 59 Y CA 1.610 59.692 58.100 -0.030 0.000 1.149 59 Y CB -0.098 38.177 38.460 -0.309 0.000 0.976 59 Y HN 0.132 nan 8.280 nan 0.000 0.505 60 F N 1.081 121.092 119.950 0.102 0.000 2.075 60 F HA -0.256 4.272 4.527 0.003 0.000 0.297 60 F C 2.701 178.547 175.800 0.077 0.000 1.113 60 F CA 2.287 60.306 58.000 0.033 0.000 1.218 60 F CB -0.708 38.295 39.000 0.004 0.000 0.984 60 F HN 0.076 nan 8.300 nan 0.000 0.472 61 T N -1.494 113.072 114.554 0.019 0.000 2.867 61 T HA -0.207 4.145 4.350 0.003 0.000 0.268 61 T C 1.832 176.457 174.700 -0.124 0.000 1.057 61 T CA 1.569 63.578 62.100 -0.152 0.000 1.136 61 T CB -0.586 68.072 68.868 -0.351 0.000 0.874 61 T HN 0.380 nan 8.240 nan 0.000 0.466 62 M N -0.473 119.094 119.600 -0.054 0.000 2.619 62 M HA 0.290 4.772 4.480 0.003 0.000 0.251 62 M C 0.626 176.764 176.300 -0.270 0.000 1.106 62 M CA 0.880 56.147 55.300 -0.056 0.000 1.086 62 M CB -0.057 32.507 32.600 -0.060 0.000 1.465 62 M HN 0.226 nan 8.290 nan 0.000 0.506 63 F N -0.870 118.995 119.950 -0.143 0.000 2.706 63 F HA 0.226 4.755 4.527 0.004 0.000 0.313 63 F C 0.999 176.614 175.800 -0.308 0.000 1.096 63 F CA -0.029 57.856 58.000 -0.192 0.000 1.219 63 F CB 0.478 39.381 39.000 -0.162 0.000 1.051 63 F HN 0.086 nan 8.300 nan 0.000 0.568 64 N N -0.789 117.742 118.700 -0.282 0.000 2.307 64 N HA 0.142 4.883 4.740 0.003 0.000 0.248 64 N C -0.612 174.776 175.510 -0.204 0.000 1.322 64 N CA 0.099 52.916 53.050 -0.389 0.000 0.861 64 N CB 0.490 38.400 38.487 -0.961 0.000 1.303 64 N HN 0.009 nan 8.380 nan 0.000 0.498 65 C N 1.264 120.531 119.300 -0.054 0.000 2.700 65 C HA 0.100 4.561 4.460 0.003 0.000 0.397 65 C C 1.245 176.292 174.990 0.096 0.000 1.301 65 C CA 0.087 59.168 59.018 0.105 0.000 2.219 65 C CB -0.558 27.349 27.740 0.278 0.000 2.699 65 C HN 0.572 nan 8.230 nan 0.000 0.669 66 N N 0.586 119.364 118.700 0.131 0.000 2.740 66 N HA -0.171 4.571 4.740 0.003 0.000 0.248 66 N C -1.029 174.483 175.510 0.004 0.000 1.062 66 N CA 1.167 54.275 53.050 0.095 0.000 0.704 66 N CB -0.967 37.646 38.487 0.209 0.000 0.968 66 N HN 0.721 nan 8.380 nan 0.000 0.547 67 K N -0.123 120.269 120.400 -0.013 0.000 2.508 67 K HA 0.510 4.832 4.320 0.003 0.000 0.260 67 K C -0.217 176.340 176.600 -0.073 0.000 0.949 67 K CA -0.794 55.465 56.287 -0.047 0.000 0.834 67 K CB 2.507 34.984 32.500 -0.039 0.000 1.365 67 K HN 0.000 nan 8.250 nan 0.000 0.437 68 R N 0.278 120.690 120.500 -0.148 0.000 2.758 68 R HA 0.465 4.807 4.340 0.003 0.000 0.265 68 R C -0.615 175.708 176.300 0.039 0.000 1.016 68 R CA -0.780 55.167 56.100 -0.255 0.000 1.040 68 R CB 1.951 31.935 30.300 -0.527 0.000 1.152 68 R HN 0.496 nan 8.270 nan 0.000 0.503 69 S N 1.454 117.311 115.700 0.261 0.000 2.561 69 S HA 0.523 4.995 4.470 0.003 0.000 0.303 69 S C -0.960 173.729 174.600 0.149 0.000 1.110 69 S CA -0.755 57.557 58.200 0.188 0.000 1.034 69 S CB 0.830 64.155 63.200 0.208 0.000 1.010 69 S HN 0.534 nan 8.310 nan 0.000 0.482 70 I N 3.415 124.027 120.570 0.071 0.000 2.509 70 I HA 0.536 4.708 4.170 0.003 0.000 0.293 70 I C -0.541 175.591 176.117 0.024 0.000 1.020 70 I CA -0.601 60.725 61.300 0.043 0.000 1.088 70 I CB 1.737 39.746 38.000 0.015 0.000 1.267 70 I HN 0.677 nan 8.210 nan 0.000 0.430 71 E N 6.205 126.415 120.200 0.017 0.000 2.301 71 E HA 0.511 4.862 4.350 0.003 0.000 0.275 71 E C -1.422 175.174 176.600 -0.006 0.000 1.030 71 E CA -0.540 55.865 56.400 0.009 0.000 0.852 71 E CB 1.950 31.654 29.700 0.007 0.000 1.060 71 E HN 0.340 nan 8.360 nan 0.000 0.401 72 L N 2.747 123.976 121.223 0.009 0.000 2.565 72 L HA 0.234 4.576 4.340 0.003 0.000 0.261 72 L C -1.725 175.164 176.870 0.031 0.000 0.932 72 L CA -0.514 54.334 54.840 0.013 0.000 0.878 72 L CB 2.077 44.152 42.059 0.026 0.000 1.333 72 L HN 0.358 nan 8.230 nan 0.000 0.409 73 D N 4.811 125.224 120.400 0.022 0.000 2.411 73 D HA 0.274 4.916 4.640 0.003 0.000 0.225 73 D C 0.803 177.131 176.300 0.047 0.000 1.156 73 D CA -0.077 53.941 54.000 0.030 0.000 0.874 73 D CB 0.941 41.751 40.800 0.017 0.000 1.034 73 D HN 0.625 nan 8.370 nan 0.000 0.502 74 M N 2.478 122.116 119.600 0.064 0.000 2.619 74 M HA -0.044 4.437 4.480 0.003 0.000 0.251 74 M C 1.601 177.949 176.300 0.079 0.000 1.106 74 M CA 0.625 55.980 55.300 0.091 0.000 1.086 74 M CB 0.204 32.869 32.600 0.108 0.000 1.465 74 M HN 0.235 nan 8.290 nan 0.000 0.506 75 K N -0.122 120.304 120.400 0.043 0.000 2.487 75 K HA 0.073 4.394 4.320 0.003 0.000 0.192 75 K C 0.565 177.183 176.600 0.029 0.000 1.027 75 K CA 0.430 56.734 56.287 0.028 0.000 1.054 75 K CB -0.571 31.933 32.500 0.007 0.000 0.824 75 K HN 0.228 nan 8.250 nan 0.000 0.510 76 T N -0.921 113.655 114.554 0.037 0.000 2.909 76 T HA 0.207 4.559 4.350 0.003 0.000 0.289 76 T C -2.043 172.683 174.700 0.044 0.000 1.005 76 T CA -1.995 60.124 62.100 0.032 0.000 1.084 76 T CB 1.565 70.449 68.868 0.026 0.000 0.975 76 T HN -0.248 nan 8.240 nan 0.000 0.509 77 P HA -0.072 nan 4.420 nan 0.000 0.215 77 P C 1.188 178.519 177.300 0.052 0.000 1.153 77 P CA 1.025 64.147 63.100 0.036 0.000 0.853 77 P CB 0.101 31.813 31.700 0.020 0.000 0.788 78 E N -0.660 119.565 120.200 0.042 0.000 2.072 78 E HA -0.078 4.274 4.350 0.003 0.000 0.191 78 E C 2.315 178.949 176.600 0.057 0.000 0.985 78 E CA 1.476 57.901 56.400 0.042 0.000 0.801 78 E CB -1.396 28.319 29.700 0.025 0.000 0.750 78 E HN 0.210 nan 8.360 nan 0.000 0.452 79 G N 1.131 109.967 108.800 0.060 0.000 2.418 79 G HA2 -0.306 3.656 3.960 0.003 0.000 0.217 79 G HA3 -0.306 3.656 3.960 0.003 0.000 0.217 79 G C 1.375 176.354 174.900 0.132 0.000 1.158 79 G CA 0.849 45.995 45.100 0.076 0.000 0.771 79 G HN 0.164 nan 8.290 nan 0.000 0.545 80 K N 0.201 120.705 120.400 0.172 0.000 2.097 80 K HA -0.064 4.258 4.320 0.003 0.000 0.205 80 K C 2.379 179.152 176.600 0.287 0.000 1.050 80 K CA 1.036 57.506 56.287 0.306 0.000 0.938 80 K CB -0.143 32.504 32.500 0.245 0.000 0.718 80 K HN 0.380 nan 8.250 nan 0.000 0.442 81 E N 1.766 122.069 120.200 0.170 0.000 2.058 81 E HA -0.221 4.130 4.350 0.003 0.000 0.194 81 E C 2.006 178.678 176.600 0.121 0.000 0.997 81 E CA 1.265 57.746 56.400 0.135 0.000 0.801 81 E CB -0.139 29.611 29.700 0.084 0.000 0.746 81 E HN 0.275 nan 8.360 nan 0.000 0.450 82 L N 0.279 121.559 121.223 0.095 0.000 2.017 82 L HA -0.214 4.128 4.340 0.003 0.000 0.208 82 L C 2.846 179.757 176.870 0.068 0.000 1.073 82 L CA 0.608 55.486 54.840 0.064 0.000 0.745 82 L CB -0.456 41.627 42.059 0.040 0.000 0.894 82 L HN 0.205 nan 8.230 nan 0.000 0.432 83 L N 0.098 121.377 121.223 0.093 0.000 2.043 83 L HA -0.263 4.079 4.340 0.003 0.000 0.212 83 L C 2.509 179.424 176.870 0.075 0.000 1.075 83 L CA 1.806 56.675 54.840 0.048 0.000 0.752 83 L CB -0.674 41.368 42.059 -0.028 0.000 0.891 83 L HN 0.266 nan 8.230 nan 0.000 0.432 84 E N -1.350 118.964 120.200 0.191 0.000 2.077 84 E HA -0.267 4.085 4.350 0.003 0.000 0.193 84 E C 2.123 178.773 176.600 0.082 0.000 0.989 84 E CA 1.300 57.810 56.400 0.183 0.000 0.800 84 E CB -0.129 29.701 29.700 0.217 0.000 0.746 84 E HN 0.632 nan 8.360 nan 0.000 0.452 85 Q N -0.017 119.823 119.800 0.067 0.000 2.084 85 Q HA -0.127 4.215 4.340 0.003 0.000 0.202 85 Q C 2.216 178.227 176.000 0.020 0.000 0.978 85 Q CA 1.259 57.083 55.803 0.036 0.000 0.844 85 Q CB -0.084 28.674 28.738 0.033 0.000 0.898 85 Q HN 0.354 nan 8.270 nan 0.000 0.426 86 M N 0.033 119.642 119.600 0.016 0.000 2.132 86 M HA -0.142 4.339 4.480 0.003 0.000 0.263 86 M C 2.156 178.455 176.300 -0.001 0.000 1.065 86 M CA 1.331 56.627 55.300 -0.006 0.000 1.122 86 M CB -0.274 32.308 32.600 -0.030 0.000 1.365 86 M HN 0.188 nan 8.290 nan 0.000 0.411 87 I N 0.358 120.938 120.570 0.017 0.000 2.264 87 I HA -0.312 3.860 4.170 0.003 0.000 0.248 87 I C 2.235 178.361 176.117 0.015 0.000 1.111 87 I CA 1.450 62.768 61.300 0.030 0.000 1.382 87 I CB -0.379 37.648 38.000 0.044 0.000 1.060 87 I HN 0.268 nan 8.210 nan 0.000 0.418 88 K N 0.599 121.002 120.400 0.006 0.000 2.280 88 K HA -0.122 4.200 4.320 0.003 0.000 0.202 88 K C 1.617 178.214 176.600 -0.005 0.000 1.047 88 K CA 0.936 57.220 56.287 -0.005 0.000 0.942 88 K CB 0.021 32.518 32.500 -0.006 0.000 0.739 88 K HN 0.306 nan 8.250 nan 0.000 0.457 89 K N -0.057 120.341 120.400 -0.004 0.000 2.374 89 K HA 0.167 4.489 4.320 0.003 0.000 0.196 89 K C 0.227 176.820 176.600 -0.011 0.000 1.023 89 K CA -0.105 56.177 56.287 -0.009 0.000 1.103 89 K CB 1.016 33.510 32.500 -0.011 0.000 0.848 89 K HN 0.008 nan 8.250 nan 0.000 0.528 90 A N 1.318 124.135 122.820 -0.005 0.000 2.293 90 A HA 0.193 4.515 4.320 0.003 0.000 0.302 90 A C 0.229 177.815 177.584 0.003 0.000 1.119 90 A CA -0.493 51.542 52.037 -0.003 0.000 0.823 90 A CB 0.643 19.649 19.000 0.010 0.000 1.097 90 A HN 0.021 nan 8.150 nan 0.000 0.491 91 D N -0.126 120.272 120.400 -0.003 0.000 2.323 91 D HA 0.147 4.789 4.640 0.003 0.000 0.218 91 D C -0.168 176.142 176.300 0.016 0.000 0.973 91 D CA 1.334 55.333 54.000 -0.002 0.000 0.890 91 D CB 0.584 41.372 40.800 -0.020 0.000 1.011 91 D HN 0.245 nan 8.370 nan 0.000 0.499 92 V N 1.538 121.463 119.914 0.018 0.000 2.686 92 V HA 0.342 4.463 4.120 0.003 0.000 0.306 92 V C -0.477 175.651 176.094 0.056 0.000 1.065 92 V CA -0.604 61.716 62.300 0.034 0.000 0.894 92 V CB 2.362 34.191 31.823 0.011 0.000 1.004 92 V HN -0.076 nan 8.190 nan 0.000 0.424 93 M N 4.324 123.987 119.600 0.106 0.000 2.268 93 M HA 0.697 5.179 4.480 0.003 0.000 0.344 93 M C -1.082 175.316 176.300 0.163 0.000 1.106 93 M CA -0.693 54.719 55.300 0.187 0.000 1.010 93 M CB 2.020 34.784 32.600 0.273 0.000 1.649 93 M HN 0.429 nan 8.290 nan 0.000 0.443 94 V N 2.492 122.520 119.914 0.190 0.000 2.540 94 V HA 0.642 4.764 4.120 0.003 0.000 0.302 94 V C -0.758 175.432 176.094 0.160 0.000 1.035 94 V CA -0.652 61.715 62.300 0.111 0.000 0.873 94 V CB 1.814 33.657 31.823 0.033 0.000 0.992 94 V HN 0.926 nan 8.190 nan 0.000 0.428 95 E N 2.692 122.913 120.200 0.035 0.000 2.390 95 E HA 0.535 4.887 4.350 0.003 0.000 0.277 95 E C -0.772 175.721 176.600 -0.178 0.000 0.939 95 E CA -0.919 55.419 56.400 -0.105 0.000 0.769 95 E CB 1.807 31.452 29.700 -0.092 0.000 1.251 95 E HN 0.543 nan 8.360 nan 0.000 0.450 96 N N 1.905 120.392 118.700 -0.355 0.000 2.536 96 N HA 0.163 4.905 4.740 0.003 0.000 0.286 96 N C -1.125 174.256 175.510 -0.215 0.000 1.577 96 N CA -0.419 52.476 53.050 -0.259 0.000 0.883 96 N CB -0.086 38.228 38.487 -0.288 0.000 1.390 96 N HN 0.304 nan 8.380 nan 0.000 0.491 97 F N 1.110 121.088 119.950 0.047 0.000 2.435 97 F HA 0.424 4.952 4.527 0.002 0.000 0.316 97 F C 2.058 177.898 175.800 0.067 0.000 1.220 97 F CA -0.256 57.801 58.000 0.095 0.000 1.241 97 F CB 0.421 39.467 39.000 0.076 0.000 1.234 97 F HN 0.022 nan 8.300 nan 0.000 0.569 98 G N 0.363 109.345 108.800 0.303 0.000 2.712 98 G HA2 0.236 4.198 3.960 0.003 0.000 0.258 98 G HA3 0.236 4.198 3.960 0.003 0.000 0.258 98 G C -2.576 172.414 174.900 0.149 0.000 1.241 98 G CA -1.058 44.153 45.100 0.186 0.000 0.923 98 G HN 0.364 nan 8.290 nan 0.000 0.548 99 P HA 0.151 nan 4.420 nan 0.000 0.266 99 P C 0.847 178.201 177.300 0.089 0.000 1.215 99 P CA 1.177 64.337 63.100 0.100 0.000 0.763 99 P CB 0.716 32.475 31.700 0.099 0.000 0.806 100 G N 3.224 112.074 108.800 0.083 0.000 2.189 100 G HA2 -0.366 3.596 3.960 0.003 0.000 0.267 100 G HA3 -0.366 3.596 3.960 0.003 0.000 0.267 100 G C 1.113 176.045 174.900 0.054 0.000 0.975 100 G CA 0.531 45.671 45.100 0.067 0.000 0.644 100 G HN 0.694 nan 8.290 nan 0.000 0.537 101 A N -0.411 122.448 122.820 0.066 0.000 1.877 101 A HA 0.279 4.600 4.320 0.003 0.000 0.216 101 A C 2.351 179.900 177.584 -0.058 0.000 1.186 101 A CA 2.181 54.223 52.037 0.008 0.000 0.620 101 A CB -0.299 18.729 19.000 0.047 0.000 0.822 101 A HN 1.183 nan 8.150 nan 0.000 0.443 102 L N 0.197 121.429 121.223 0.014 0.000 2.083 102 L HA -0.156 4.186 4.340 0.003 0.000 0.209 102 L C 1.629 178.547 176.870 0.080 0.000 1.083 102 L CA 2.272 57.120 54.840 0.013 0.000 0.752 102 L CB -0.702 41.408 42.059 0.085 0.000 0.899 102 L HN 0.350 nan 8.230 nan 0.000 0.433 103 D N -0.494 119.954 120.400 0.079 0.000 2.104 103 D HA -0.198 4.444 4.640 0.003 0.000 0.194 103 D C 2.302 178.611 176.300 0.015 0.000 0.994 103 D CA 1.323 55.364 54.000 0.067 0.000 0.830 103 D CB -0.160 40.676 40.800 0.059 0.000 0.959 103 D HN 0.356 nan 8.370 nan 0.000 0.452 104 R N 0.357 120.856 120.500 -0.002 0.000 2.120 104 R HA -0.014 4.327 4.340 0.003 0.000 0.234 104 R C 2.301 178.578 176.300 -0.039 0.000 1.123 104 R CA 0.971 57.054 56.100 -0.028 0.000 0.975 104 R CB -0.278 30.005 30.300 -0.028 0.000 0.866 104 R HN 0.365 nan 8.270 nan 0.000 0.446 105 M N -1.635 117.949 119.600 -0.026 0.000 2.659 105 M HA 0.239 4.720 4.480 0.003 0.000 0.243 105 M C 0.656 177.011 176.300 0.091 0.000 1.111 105 M CA 1.368 56.678 55.300 0.018 0.000 1.070 105 M CB 0.629 33.207 32.600 -0.036 0.000 1.525 105 M HN 0.215 nan 8.290 nan 0.000 0.517 106 G N 1.308 110.086 108.800 -0.037 0.000 2.148 106 G HA2 -0.155 3.807 3.960 0.003 0.000 0.157 106 G HA3 -0.155 3.807 3.960 0.003 0.000 0.157 106 G C -0.512 173.980 174.900 -0.679 0.000 1.012 106 G CA -0.666 44.210 45.100 -0.373 0.000 0.677 106 G HN 0.484 nan 8.290 nan 0.000 0.506 107 F N 2.397 122.383 119.950 0.060 0.000 2.769 107 F HA 0.415 4.943 4.527 0.003 0.000 0.358 107 F C 1.001 176.889 175.800 0.147 0.000 1.285 107 F CA -0.239 57.859 58.000 0.163 0.000 1.199 107 F CB 0.778 39.847 39.000 0.115 0.000 1.558 107 F HN 0.224 nan 8.300 nan 0.000 0.583 108 T N -2.609 112.082 114.554 0.229 0.000 2.802 108 T HA -0.111 4.241 4.350 0.003 0.000 0.305 108 T C 1.257 176.149 174.700 0.320 0.000 1.053 108 T CA -0.537 61.700 62.100 0.229 0.000 1.058 108 T CB 1.004 69.959 68.868 0.145 0.000 0.988 108 T HN 0.701 nan 8.240 nan 0.000 0.539 109 W N 1.525 122.890 121.300 0.110 0.000 2.342 109 W HA -0.177 4.485 4.660 0.003 0.000 0.297 109 W C 1.915 178.489 176.519 0.092 0.000 1.213 109 W CA 1.555 58.955 57.345 0.093 0.000 1.251 109 W CB -0.048 29.452 29.460 0.067 0.000 1.136 109 W HN 1.031 nan 8.180 nan 0.000 0.526 110 E N -0.335 119.833 120.200 -0.053 0.000 2.077 110 E HA -0.329 4.022 4.350 0.003 0.000 0.193 110 E C 2.102 178.643 176.600 -0.098 0.000 0.989 110 E CA 1.622 57.918 56.400 -0.174 0.000 0.800 110 E CB -0.895 28.789 29.700 -0.027 0.000 0.746 110 E HN 0.322 nan 8.360 nan 0.000 0.452 111 Y N 0.914 121.155 120.300 -0.098 0.000 2.263 111 Y HA -0.074 4.478 4.550 0.003 0.000 0.292 111 Y C 1.952 177.834 175.900 -0.031 0.000 1.130 111 Y CA 1.194 59.253 58.100 -0.068 0.000 1.179 111 Y CB -0.166 38.255 38.460 -0.065 0.000 0.998 111 Y HN 0.034 nan 8.280 nan 0.000 0.532 112 I N 0.036 120.597 120.570 -0.015 0.000 2.208 112 I HA -0.396 3.776 4.170 0.003 0.000 0.245 112 I C 2.387 178.372 176.117 -0.221 0.000 1.097 112 I CA 1.737 63.013 61.300 -0.040 0.000 1.363 112 I CB -0.457 37.663 38.000 0.200 0.000 1.051 112 I HN 0.284 nan 8.210 nan 0.000 0.413 113 Q N 0.102 119.636 119.800 -0.443 0.000 2.135 113 Q HA -0.283 4.059 4.340 0.003 0.000 0.204 113 Q C 2.164 177.990 176.000 -0.290 0.000 0.981 113 Q CA 1.749 57.255 55.803 -0.496 0.000 0.856 113 Q CB -0.167 28.119 28.738 -0.754 0.000 0.902 113 Q HN 0.512 nan 8.270 nan 0.000 0.425 114 E N 0.626 120.669 120.200 -0.263 0.000 2.072 114 E HA -0.182 4.170 4.350 0.003 0.000 0.191 114 E C 1.929 178.401 176.600 -0.213 0.000 0.985 114 E CA 0.651 56.933 56.400 -0.197 0.000 0.801 114 E CB 0.026 29.641 29.700 -0.142 0.000 0.750 114 E HN 0.322 nan 8.360 nan 0.000 0.452 115 L N 0.132 121.173 121.223 -0.302 0.000 2.093 115 L HA -0.079 4.263 4.340 0.003 0.000 0.208 115 L C 1.060 177.856 176.870 -0.125 0.000 1.085 115 L CA 0.611 55.312 54.840 -0.232 0.000 0.755 115 L CB -0.084 41.820 42.059 -0.259 0.000 0.904 115 L HN 0.106 nan 8.230 nan 0.000 0.435 116 N N -1.140 117.491 118.700 -0.115 0.000 2.599 116 N HA 0.142 4.884 4.740 0.003 0.000 0.283 116 N C -2.292 173.175 175.510 -0.071 0.000 1.160 116 N CA -1.344 51.667 53.050 -0.066 0.000 0.869 116 N CB 1.579 40.050 38.487 -0.027 0.000 1.448 116 N HN -0.254 nan 8.380 nan 0.000 0.535 117 P HA 0.058 nan 4.420 nan 0.000 0.237 117 P C 0.460 177.749 177.300 -0.020 0.000 1.178 117 P CA 0.625 63.685 63.100 -0.066 0.000 0.766 117 P CB 0.568 32.234 31.700 -0.056 0.000 0.876 118 R N -0.952 119.544 120.500 -0.006 0.000 2.335 118 R HA 0.193 4.535 4.340 0.003 0.000 0.210 118 R C 0.694 177.017 176.300 0.037 0.000 0.892 118 R CA -0.191 55.914 56.100 0.008 0.000 1.048 118 R CB 0.330 30.622 30.300 -0.013 0.000 1.067 118 R HN 0.041 nan 8.270 nan 0.000 0.524 119 V N 1.868 121.818 119.914 0.061 0.000 2.715 119 V HA 0.172 4.294 4.120 0.003 0.000 0.299 119 V C -0.081 176.120 176.094 0.178 0.000 1.054 119 V CA -0.085 62.274 62.300 0.098 0.000 1.077 119 V CB 0.854 32.738 31.823 0.101 0.000 0.972 119 V HN 0.057 nan 8.190 nan 0.000 0.484 120 I N 6.726 127.373 120.570 0.128 0.000 2.321 120 I HA 0.319 4.491 4.170 0.003 0.000 0.291 120 I C -0.466 175.709 176.117 0.097 0.000 0.998 120 I CA -0.424 60.941 61.300 0.108 0.000 1.227 120 I CB 1.543 39.566 38.000 0.038 0.000 1.368 120 I HN 0.466 nan 8.210 nan 0.000 0.466 121 L N 7.834 129.092 121.223 0.057 0.000 2.264 121 L HA 0.772 5.114 4.340 0.003 0.000 0.289 121 L C -0.251 176.571 176.870 -0.080 0.000 1.044 121 L CA 0.001 54.853 54.840 0.021 0.000 0.807 121 L CB 0.935 43.020 42.059 0.043 0.000 1.192 121 L HN 0.661 nan 8.230 nan 0.000 0.425 122 A N 3.773 126.580 122.820 -0.022 0.000 2.343 122 A HA 0.839 5.161 4.320 0.003 0.000 0.308 122 A C -0.730 176.838 177.584 -0.026 0.000 1.092 122 A CA -0.466 51.548 52.037 -0.039 0.000 0.751 122 A CB 1.111 20.100 19.000 -0.019 0.000 1.203 122 A HN 0.680 nan 8.150 nan 0.000 0.452 123 S N 0.653 116.328 115.700 -0.042 0.000 2.526 123 S HA 0.596 5.067 4.470 0.003 0.000 0.293 123 S C -0.485 174.093 174.600 -0.036 0.000 1.092 123 S CA -0.536 57.644 58.200 -0.033 0.000 0.980 123 S CB 1.757 64.942 63.200 -0.024 0.000 1.048 123 S HN 0.630 nan 8.310 nan 0.000 0.483 124 V N 3.584 123.470 119.914 -0.046 0.000 2.407 124 V HA 0.448 4.570 4.120 0.003 0.000 0.278 124 V C -0.006 176.067 176.094 -0.036 0.000 1.037 124 V CA -0.395 61.876 62.300 -0.048 0.000 0.900 124 V CB 0.998 32.779 31.823 -0.070 0.000 0.983 124 V HN 0.753 nan 8.190 nan 0.000 0.459 125 K N 2.449 122.831 120.400 -0.030 0.000 2.350 125 K HA 0.627 4.949 4.320 0.003 0.000 0.241 125 K C 1.149 177.727 176.600 -0.038 0.000 0.994 125 K CA -0.302 55.978 56.287 -0.010 0.000 0.839 125 K CB 2.029 34.533 32.500 0.007 0.000 1.244 125 K HN 0.606 nan 8.250 nan 0.000 0.443 126 G N 0.251 109.041 108.800 -0.017 0.000 2.425 126 G HA2 -0.064 3.898 3.960 0.003 0.000 0.213 126 G HA3 -0.064 3.898 3.960 0.003 0.000 0.213 126 G C -0.279 174.466 174.900 -0.258 0.000 1.201 126 G CA 1.014 46.061 45.100 -0.088 0.000 0.799 126 G HN 0.408 nan 8.290 nan 0.000 0.534 127 Y N -0.181 120.035 120.300 -0.141 0.000 2.509 127 Y HA 0.650 5.202 4.550 0.002 0.000 0.341 127 Y C 0.588 176.440 175.900 -0.081 0.000 1.038 127 Y CA -1.035 56.941 58.100 -0.206 0.000 1.089 127 Y CB 1.761 39.975 38.460 -0.410 0.000 1.241 127 Y HN 0.292 nan 8.280 nan 0.000 0.468 128 A N 1.329 124.234 122.820 0.141 0.000 2.445 128 A HA 0.116 4.438 4.320 0.003 0.000 0.242 128 A C 0.122 177.794 177.584 0.146 0.000 1.075 128 A CA -0.460 51.652 52.037 0.125 0.000 0.777 128 A CB -0.043 19.037 19.000 0.134 0.000 1.013 128 A HN 0.808 nan 8.150 nan 0.000 0.493 129 E N 0.441 120.695 120.200 0.091 0.000 2.480 129 E HA 0.319 4.670 4.350 0.003 0.000 0.258 129 E C 1.216 177.870 176.600 0.090 0.000 0.984 129 E CA 1.095 57.545 56.400 0.082 0.000 0.930 129 E CB -0.065 29.665 29.700 0.049 0.000 0.936 129 E HN 1.352 nan 8.360 nan 0.000 0.466 130 G N 3.849 112.707 108.800 0.095 0.000 2.213 130 G HA2 -0.258 3.704 3.960 0.003 0.000 0.226 130 G HA3 -0.258 3.704 3.960 0.003 0.000 0.226 130 G C 0.181 175.133 174.900 0.088 0.000 0.992 130 G CA 0.120 45.266 45.100 0.076 0.000 0.632 130 G HN 0.750 nan 8.290 nan 0.000 0.511 131 H N 1.195 120.289 119.070 0.039 0.000 2.790 131 H HA 0.469 5.027 4.556 0.003 0.000 0.358 131 H C 1.868 177.189 175.328 -0.013 0.000 1.103 131 H CA 0.870 56.933 56.048 0.026 0.000 1.426 131 H CB 1.312 31.117 29.762 0.072 0.000 1.424 131 H HN 0.339 nan 8.280 nan 0.000 0.599 132 A N 4.409 127.266 122.820 0.062 0.000 1.948 132 A HA -0.221 4.100 4.320 0.003 0.000 0.220 132 A C 1.567 179.221 177.584 0.118 0.000 1.177 132 A CA 1.642 53.733 52.037 0.090 0.000 0.636 132 A CB -0.075 18.938 19.000 0.021 0.000 0.815 132 A HN 0.730 nan 8.150 nan 0.000 0.449 133 N N -0.476 118.250 118.700 0.042 0.000 2.295 133 N HA 0.056 4.798 4.740 0.003 0.000 0.221 133 N C 1.016 176.118 175.510 -0.681 0.000 1.129 133 N CA 0.282 52.945 53.050 -0.645 0.000 0.836 133 N CB 0.203 37.883 38.487 -1.345 0.000 1.040 133 N HN 0.725 nan 8.380 nan 0.000 0.494 134 E N 0.560 120.666 120.200 -0.156 0.000 2.171 134 E HA -0.256 4.096 4.350 0.003 0.000 0.197 134 E C 1.145 177.738 176.600 -0.012 0.000 0.997 134 E CA 1.316 57.718 56.400 0.003 0.000 0.810 134 E CB 0.073 29.837 29.700 0.107 0.000 0.738 134 E HN 0.671 nan 8.360 nan 0.000 0.467 135 H N -1.128 117.930 119.070 -0.020 0.000 2.529 135 H HA 0.160 4.717 4.556 0.002 0.000 0.277 135 H C 0.720 176.051 175.328 0.005 0.000 0.999 135 H CA -0.056 55.991 56.048 -0.001 0.000 1.256 135 H CB -0.298 29.455 29.762 -0.014 0.000 1.402 135 H HN 0.019 nan 8.280 nan 0.000 0.566 136 L N 2.040 123.002 121.223 -0.435 0.000 2.416 136 L HA 0.104 4.446 4.340 0.003 0.000 0.272 136 L C 0.345 177.213 176.870 -0.004 0.000 1.161 136 L CA -0.153 54.562 54.840 -0.209 0.000 0.845 136 L CB 0.789 42.679 42.059 -0.282 0.000 1.119 136 L HN 0.291 nan 8.230 nan 0.000 0.464 137 K N 2.532 122.933 120.400 0.002 0.000 2.350 137 K HA 0.329 4.651 4.320 0.003 0.000 0.279 137 K C -0.534 176.055 176.600 -0.017 0.000 1.027 137 K CA -0.182 56.106 56.287 0.001 0.000 0.969 137 K CB 1.373 33.830 32.500 -0.072 0.000 0.954 137 K HN 0.417 nan 8.250 nan 0.000 0.474 138 V N 2.787 122.727 119.914 0.044 0.000 2.686 138 V HA 0.480 4.602 4.120 0.003 0.000 0.306 138 V C -1.598 174.643 176.094 0.246 0.000 1.065 138 V CA -0.732 61.597 62.300 0.048 0.000 0.894 138 V CB 1.096 32.907 31.823 -0.020 0.000 1.004 138 V HN 0.547 nan 8.190 nan 0.000 0.424 139 Y N 2.203 122.504 120.300 0.002 0.000 2.631 139 Y HA 0.593 5.145 4.550 0.004 0.000 0.328 139 Y C 1.459 177.357 175.900 -0.005 0.000 1.118 139 Y CA -0.630 57.477 58.100 0.013 0.000 1.206 139 Y CB 1.536 40.026 38.460 0.050 0.000 1.337 139 Y HN 0.915 nan 8.280 nan 0.000 0.515 140 E N 1.267 121.559 120.200 0.153 0.000 2.110 140 E HA -0.318 4.033 4.350 0.003 0.000 0.225 140 E C 1.231 177.864 176.600 0.054 0.000 1.063 140 E CA 2.684 59.122 56.400 0.064 0.000 0.906 140 E CB -0.209 29.517 29.700 0.043 0.000 0.795 140 E HN 0.670 nan 8.360 nan 0.000 0.479 141 N N -0.621 118.124 118.700 0.075 0.000 2.331 141 N HA -0.080 4.662 4.740 0.003 0.000 0.180 141 N C 1.841 177.372 175.510 0.034 0.000 1.019 141 N CA 1.169 54.248 53.050 0.048 0.000 0.881 141 N CB -0.243 38.278 38.487 0.057 0.000 0.972 141 N HN 0.117 nan 8.380 nan 0.000 0.435 142 V N 1.420 121.361 119.914 0.045 0.000 2.343 142 V HA -0.199 3.922 4.120 0.003 0.000 0.247 142 V C 2.393 178.473 176.094 -0.023 0.000 1.051 142 V CA 1.826 64.135 62.300 0.015 0.000 1.036 142 V CB -0.955 30.874 31.823 0.011 0.000 0.654 142 V HN 0.288 nan 8.190 nan 0.000 0.451 143 A N -0.820 121.977 122.820 -0.039 0.000 1.933 143 A HA -0.259 4.062 4.320 0.003 0.000 0.218 143 A C 2.185 179.721 177.584 -0.079 0.000 1.175 143 A CA 1.732 53.707 52.037 -0.103 0.000 0.628 143 A CB -0.451 18.489 19.000 -0.101 0.000 0.814 143 A HN 0.627 nan 8.150 nan 0.000 0.444 144 Q N -0.867 118.910 119.800 -0.038 0.000 2.135 144 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 144 Q C 2.347 178.336 176.000 -0.019 0.000 0.981 144 Q CA 1.711 57.498 55.803 -0.026 0.000 0.856 144 Q CB -0.490 28.242 28.738 -0.009 0.000 0.902 144 Q HN 0.774 nan 8.270 nan 0.000 0.425 145 C N 0.431 119.725 119.300 -0.011 0.000 2.446 145 C HA -0.104 4.358 4.460 0.003 0.000 0.277 145 C C 3.230 178.219 174.990 -0.001 0.000 1.275 145 C CA 1.100 60.119 59.018 0.002 0.000 1.727 145 C CB -1.049 26.699 27.740 0.014 0.000 2.010 145 C HN 0.669 nan 8.230 nan 0.000 0.486 146 S N 1.047 116.730 115.700 -0.028 0.000 2.399 146 S HA -0.045 4.427 4.470 0.003 0.000 0.231 146 S C 1.733 176.306 174.600 -0.045 0.000 1.022 146 S CA 1.771 59.946 58.200 -0.041 0.000 0.983 146 S CB -0.625 62.464 63.200 -0.185 0.000 0.803 146 S HN 0.618 nan 8.310 nan 0.000 0.480 147 G N -0.696 108.066 108.800 -0.063 0.000 3.189 147 G HA2 0.473 4.435 3.960 0.003 0.000 0.225 147 G HA3 0.473 4.435 3.960 0.003 0.000 0.225 147 G C 0.977 175.867 174.900 -0.018 0.000 1.159 147 G CA -0.011 45.057 45.100 -0.053 0.000 0.763 147 G HN 1.373 nan 8.290 nan 0.000 0.549 148 G N -0.753 108.046 108.800 -0.001 0.000 2.194 148 G HA2 -0.094 3.868 3.960 0.003 0.000 0.236 148 G HA3 -0.094 3.868 3.960 0.003 0.000 0.236 148 G C 1.398 176.307 174.900 0.015 0.000 0.987 148 G CA 0.955 46.064 45.100 0.015 0.000 0.635 148 G HN 1.084 nan 8.290 nan 0.000 0.520 149 A N 0.569 123.390 122.820 0.003 0.000 1.898 149 A HA 0.496 4.818 4.320 0.003 0.000 0.216 149 A C 2.822 180.410 177.584 0.007 0.000 1.181 149 A CA 2.697 54.735 52.037 0.002 0.000 0.620 149 A CB -0.874 18.120 19.000 -0.010 0.000 0.819 149 A HN 1.752 nan 8.150 nan 0.000 0.442 150 A N 0.027 122.852 122.820 0.009 0.000 1.877 150 A HA 0.150 4.472 4.320 0.003 0.000 0.216 150 A C 2.499 180.097 177.584 0.024 0.000 1.186 150 A CA 2.100 54.145 52.037 0.014 0.000 0.620 150 A CB -1.079 17.930 19.000 0.016 0.000 0.822 150 A HN 1.102 nan 8.150 nan 0.000 0.443 151 A N -0.537 122.301 122.820 0.030 0.000 1.978 151 A HA -0.083 4.239 4.320 0.003 0.000 0.220 151 A C 2.145 179.761 177.584 0.053 0.000 1.170 151 A CA 2.355 54.417 52.037 0.041 0.000 0.636 151 A CB -0.978 18.047 19.000 0.042 0.000 0.810 151 A HN 0.875 nan 8.150 nan 0.000 0.448 152 T N -4.443 110.141 114.554 0.049 0.000 3.092 152 T HA 0.304 4.656 4.350 0.003 0.000 0.258 152 T C 0.223 174.942 174.700 0.032 0.000 1.031 152 T CA 0.334 62.474 62.100 0.067 0.000 0.925 152 T CB 0.038 68.954 68.868 0.080 0.000 1.036 152 T HN 0.108 nan 8.240 nan 0.000 0.544 153 T N 1.516 116.076 114.554 0.010 0.000 2.807 153 T HA 0.708 5.059 4.350 0.003 0.000 0.279 153 T C 0.438 175.125 174.700 -0.022 0.000 0.993 153 T CA 0.148 62.233 62.100 -0.025 0.000 0.970 153 T CB 1.349 70.204 68.868 -0.022 0.000 0.950 153 T HN 0.773 nan 8.240 nan 0.000 0.441 154 G N 2.273 111.032 108.800 -0.068 0.000 2.384 154 G HA2 0.048 4.010 3.960 0.003 0.000 0.204 154 G HA3 0.048 4.010 3.960 0.003 0.000 0.204 154 G C -1.489 173.313 174.900 -0.163 0.000 1.237 154 G CA -0.964 44.125 45.100 -0.018 0.000 1.060 154 G HN 0.583 nan 8.290 nan 0.000 0.514 155 F N 0.224 120.078 119.950 -0.161 0.000 2.556 155 F HA 0.536 5.064 4.527 0.003 0.000 0.327 155 F C 1.411 177.078 175.800 -0.221 0.000 1.059 155 F CA 0.023 57.813 58.000 -0.349 0.000 0.953 155 F CB 1.442 40.081 39.000 -0.603 0.000 1.227 155 F HN 0.754 nan 8.300 nan 0.000 0.478 156 W N -0.149 121.283 121.300 0.220 0.000 2.421 156 W HA -0.066 4.596 4.660 0.003 0.000 0.270 156 W C 0.801 177.398 176.519 0.130 0.000 1.233 156 W CA 0.973 58.393 57.345 0.125 0.000 1.226 156 W CB -0.736 28.771 29.460 0.079 0.000 1.121 156 W HN 0.380 nan 8.180 nan 0.000 0.579 157 D N -0.474 119.889 120.400 -0.061 0.000 2.501 157 D HA 0.326 4.968 4.640 0.003 0.000 0.226 157 D C 0.699 176.997 176.300 -0.004 0.000 1.198 157 D CA 0.006 54.035 54.000 0.049 0.000 0.830 157 D CB -0.213 40.637 40.800 0.083 0.000 1.014 157 D HN 0.152 nan 8.370 nan 0.000 0.496 158 G N 0.385 109.185 108.800 0.001 0.000 3.042 158 G HA2 0.632 4.594 3.960 0.003 0.000 0.278 158 G HA3 0.632 4.594 3.960 0.003 0.000 0.278 158 G C -2.848 172.073 174.900 0.035 0.000 1.371 158 G CA -1.411 43.693 45.100 0.008 0.000 1.009 158 G HN -0.060 nan 8.290 nan 0.000 0.523 159 P HA 0.362 nan 4.420 nan 0.000 0.276 159 P C -2.762 174.561 177.300 0.038 0.000 1.261 159 P CA -1.394 61.727 63.100 0.034 0.000 0.800 159 P CB 0.209 31.924 31.700 0.025 0.000 1.066 160 P HA 0.108 nan 4.420 nan 0.000 0.264 160 P C -0.509 176.807 177.300 0.027 0.000 1.183 160 P CA 0.776 63.896 63.100 0.033 0.000 0.763 160 P CB -0.020 31.698 31.700 0.031 0.000 0.807 161 T N 1.744 116.311 114.554 0.022 0.000 2.861 161 T HA 0.425 4.777 4.350 0.003 0.000 0.287 161 T C -0.058 174.648 174.700 0.009 0.000 1.003 161 T CA -0.664 61.446 62.100 0.017 0.000 0.977 161 T CB 1.129 70.009 68.868 0.019 0.000 0.996 161 T HN 0.270 nan 8.240 nan 0.000 0.448 162 V N 1.140 121.059 119.914 0.009 0.000 2.834 162 V HA 0.731 4.853 4.120 0.003 0.000 0.301 162 V C 0.530 176.622 176.094 -0.003 0.000 1.066 162 V CA -0.651 61.652 62.300 0.005 0.000 1.052 162 V CB 1.482 33.312 31.823 0.013 0.000 1.021 162 V HN 0.843 nan 8.190 nan 0.000 0.480 163 S N 2.722 118.417 115.700 -0.008 0.000 2.562 163 S HA 0.518 4.990 4.470 0.003 0.000 0.275 163 S C 1.366 175.958 174.600 -0.013 0.000 1.281 163 S CA 0.067 58.257 58.200 -0.016 0.000 1.045 163 S CB 0.980 64.168 63.200 -0.021 0.000 0.962 163 S HN 1.423 nan 8.310 nan 0.000 0.503 164 G N 3.089 111.878 108.800 -0.018 0.000 2.448 164 G HA2 0.146 4.107 3.960 0.003 0.000 0.219 164 G HA3 0.146 4.107 3.960 0.003 0.000 0.219 164 G C 0.609 175.498 174.900 -0.017 0.000 1.127 164 G CA 0.523 45.613 45.100 -0.017 0.000 0.766 164 G HN 1.080 nan 8.290 nan 0.000 0.552 165 A N 0.279 123.088 122.820 -0.018 0.000 2.462 165 A HA 0.607 4.929 4.320 0.003 0.000 0.243 165 A C 0.917 178.499 177.584 -0.004 0.000 1.076 165 A CA 0.354 52.384 52.037 -0.012 0.000 0.773 165 A CB 0.442 19.433 19.000 -0.015 0.000 1.010 165 A HN 0.953 nan 8.150 nan 0.000 0.493 166 A N 3.150 125.975 122.820 0.008 0.000 3.026 166 A HA 0.395 4.717 4.320 0.003 0.000 0.272 166 A C 1.078 178.671 177.584 0.015 0.000 1.782 166 A CA -0.329 51.716 52.037 0.014 0.000 1.451 166 A CB -0.873 18.148 19.000 0.035 0.000 1.081 166 A HN 0.880 nan 8.150 nan 0.000 0.611 167 L N 0.859 122.084 121.223 0.004 0.000 2.079 167 L HA -0.186 4.155 4.340 0.003 0.000 0.210 167 L C 2.654 179.514 176.870 -0.017 0.000 1.081 167 L CA 1.566 56.404 54.840 -0.003 0.000 0.752 167 L CB -0.394 41.657 42.059 -0.013 0.000 0.896 167 L HN 0.683 nan 8.230 nan 0.000 0.433 168 G N -0.653 108.137 108.800 -0.018 0.000 2.456 168 G HA2 -0.174 3.788 3.960 0.003 0.000 0.213 168 G HA3 -0.174 3.788 3.960 0.003 0.000 0.213 168 G C 1.023 175.908 174.900 -0.025 0.000 1.215 168 G CA 0.627 45.708 45.100 -0.031 0.000 0.805 168 G HN 0.236 nan 8.290 nan 0.000 0.537 169 D N 0.286 120.678 120.400 -0.013 0.000 2.278 169 D HA 0.056 4.697 4.640 0.003 0.000 0.228 169 D C 2.934 179.247 176.300 0.022 0.000 1.020 169 D CA 1.054 55.042 54.000 -0.019 0.000 0.922 169 D CB -0.562 40.206 40.800 -0.053 0.000 1.051 169 D HN 0.146 nan 8.370 nan 0.000 0.452 170 S N 0.673 116.414 115.700 0.069 0.000 2.383 170 S HA -0.189 4.283 4.470 0.003 0.000 0.229 170 S C 1.676 176.330 174.600 0.091 0.000 1.030 170 S CA 1.248 59.516 58.200 0.112 0.000 1.002 170 S CB -0.347 62.937 63.200 0.140 0.000 0.829 170 S HN 0.236 nan 8.310 nan 0.000 0.467 171 N N 1.385 120.135 118.700 0.083 0.000 2.142 171 N HA -0.056 4.686 4.740 0.003 0.000 0.186 171 N C 1.630 177.259 175.510 0.199 0.000 1.023 171 N CA 1.795 54.926 53.050 0.136 0.000 0.852 171 N CB -0.417 38.127 38.487 0.096 0.000 0.998 171 N HN 0.190 nan 8.380 nan 0.000 0.424 172 S N -0.832 114.912 115.700 0.074 0.000 2.382 172 S HA -0.016 4.456 4.470 0.003 0.000 0.228 172 S C 1.930 176.579 174.600 0.081 0.000 1.027 172 S CA 1.094 59.317 58.200 0.039 0.000 0.991 172 S CB -0.975 62.205 63.200 -0.034 0.000 0.823 172 S HN 0.634 nan 8.310 nan 0.000 0.469 173 G N 2.153 110.990 108.800 0.062 0.000 2.446 173 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 173 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 173 G C 1.352 176.293 174.900 0.069 0.000 1.168 173 G CA 1.050 46.180 45.100 0.051 0.000 0.771 173 G HN 0.312 nan 8.290 nan 0.000 0.551 174 M N 0.126 119.782 119.600 0.094 0.000 2.159 174 M HA -0.009 4.473 4.480 0.003 0.000 0.263 174 M C 2.186 178.500 176.300 0.023 0.000 1.063 174 M CA 1.197 56.540 55.300 0.073 0.000 1.110 174 M CB -1.409 31.234 32.600 0.073 0.000 1.374 174 M HN 0.318 nan 8.290 nan 0.000 0.411 175 H N -0.126 118.956 119.070 0.020 0.000 2.353 175 H HA -0.123 4.435 4.556 0.003 0.000 0.300 175 H C 1.890 177.216 175.328 -0.003 0.000 1.090 175 H CA 1.600 57.653 56.048 0.007 0.000 1.327 175 H CB -0.284 29.476 29.762 -0.003 0.000 1.383 175 H HN 0.151 nan 8.280 nan 0.000 0.508 176 L N 0.022 121.308 121.223 0.105 0.000 2.131 176 L HA -0.138 4.203 4.340 0.003 0.000 0.210 176 L C 2.321 179.201 176.870 0.016 0.000 1.092 176 L CA 1.435 56.300 54.840 0.041 0.000 0.759 176 L CB -0.515 41.554 42.059 0.018 0.000 0.903 176 L HN 0.334 nan 8.230 nan 0.000 0.435 177 M N -1.225 118.384 119.600 0.015 0.000 2.117 177 M HA -0.242 4.240 4.480 0.003 0.000 0.262 177 M C 2.146 178.435 176.300 -0.019 0.000 1.065 177 M CA 1.901 57.200 55.300 -0.001 0.000 1.114 177 M CB -0.157 32.452 32.600 0.014 0.000 1.361 177 M HN 0.294 nan 8.290 nan 0.000 0.408 178 I N -0.212 120.342 120.570 -0.027 0.000 2.163 178 I HA -0.241 3.930 4.170 0.003 0.000 0.243 178 I C 2.525 178.631 176.117 -0.018 0.000 1.085 178 I CA 1.498 62.775 61.300 -0.039 0.000 1.347 178 I CB -1.225 36.739 38.000 -0.061 0.000 1.044 178 I HN 0.479 nan 8.210 nan 0.000 0.408 179 G N 1.194 109.991 108.800 -0.004 0.000 2.446 179 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 179 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 179 G C 1.696 176.588 174.900 -0.014 0.000 1.168 179 G CA 0.804 45.901 45.100 -0.005 0.000 0.771 179 G HN 0.324 nan 8.290 nan 0.000 0.551 180 I N 0.304 120.865 120.570 -0.014 0.000 2.179 180 I HA -0.121 4.051 4.170 0.003 0.000 0.242 180 I C 2.739 178.848 176.117 -0.013 0.000 1.088 180 I CA 0.683 61.974 61.300 -0.015 0.000 1.357 180 I CB -0.206 37.786 38.000 -0.015 0.000 1.051 180 I HN 0.121 nan 8.210 nan 0.000 0.409 181 L N 0.386 121.600 121.223 -0.015 0.000 2.046 181 L HA -0.213 4.129 4.340 0.003 0.000 0.208 181 L C 2.830 179.702 176.870 0.003 0.000 1.077 181 L CA 1.327 56.160 54.840 -0.011 0.000 0.747 181 L CB -0.745 41.297 42.059 -0.027 0.000 0.896 181 L HN 0.259 nan 8.230 nan 0.000 0.432 182 A N 0.012 122.831 122.820 -0.001 0.000 1.933 182 A HA -0.157 4.165 4.320 0.003 0.000 0.218 182 A C 2.518 180.110 177.584 0.013 0.000 1.175 182 A CA 1.682 53.723 52.037 0.007 0.000 0.628 182 A CB -0.630 18.371 19.000 0.001 0.000 0.814 182 A HN 0.405 nan 8.150 nan 0.000 0.444 183 A N -0.326 122.495 122.820 0.003 0.000 1.969 183 A HA 0.013 4.335 4.320 0.003 0.000 0.218 183 A C 2.124 179.708 177.584 0.001 0.000 1.169 183 A CA 1.319 53.357 52.037 0.002 0.000 0.635 183 A CB -0.548 18.446 19.000 -0.010 0.000 0.810 183 A HN 0.473 nan 8.150 nan 0.000 0.445 184 L N -0.928 120.294 121.223 -0.000 0.000 2.079 184 L HA -0.210 4.131 4.340 0.003 0.000 0.210 184 L C 2.642 179.537 176.870 0.043 0.000 1.081 184 L CA 1.808 56.638 54.840 -0.017 0.000 0.752 184 L CB -0.383 41.681 42.059 0.008 0.000 0.896 184 L HN 0.441 nan 8.230 nan 0.000 0.433 185 E N 0.633 120.898 120.200 0.108 0.000 2.152 185 E HA -0.159 4.193 4.350 0.003 0.000 0.192 185 E C 2.083 178.747 176.600 0.107 0.000 0.983 185 E CA 0.971 57.469 56.400 0.164 0.000 0.818 185 E CB -0.107 29.649 29.700 0.093 0.000 0.758 185 E HN 0.389 nan 8.360 nan 0.000 0.467 186 I N 0.173 120.776 120.570 0.055 0.000 2.208 186 I HA -0.292 3.879 4.170 0.003 0.000 0.245 186 I C 2.671 178.806 176.117 0.030 0.000 1.097 186 I CA 1.385 62.710 61.300 0.041 0.000 1.363 186 I CB -0.268 37.750 38.000 0.031 0.000 1.051 186 I HN 0.109 nan 8.210 nan 0.000 0.413 187 R N -0.005 120.487 120.500 -0.012 0.000 2.092 187 R HA -0.173 4.169 4.340 0.003 0.000 0.231 187 R C 2.408 178.654 176.300 -0.089 0.000 1.119 187 R CA 1.230 57.291 56.100 -0.066 0.000 0.970 187 R CB -0.214 30.012 30.300 -0.124 0.000 0.864 187 R HN 0.429 nan 8.270 nan 0.000 0.440 188 H N -0.091 118.984 119.070 0.009 0.000 2.457 188 H HA -0.096 4.462 4.556 0.003 0.000 0.297 188 H C 1.665 176.997 175.328 0.007 0.000 1.092 188 H CA 1.442 57.492 56.048 0.004 0.000 1.309 188 H CB 0.269 30.031 29.762 -0.000 0.000 1.382 188 H HN 0.181 nan 8.280 nan 0.000 0.535 189 K N -0.403 120.065 120.400 0.113 0.000 2.168 189 K HA -0.036 4.286 4.320 0.003 0.000 0.201 189 K C 2.285 178.912 176.600 0.045 0.000 1.049 189 K CA 1.247 57.576 56.287 0.070 0.000 0.974 189 K CB 0.387 32.922 32.500 0.058 0.000 0.792 189 K HN 0.299 nan 8.250 nan 0.000 0.463 190 T N -3.860 110.716 114.554 0.036 0.000 3.044 190 T HA 0.172 4.524 4.350 0.003 0.000 0.255 190 T C 1.538 176.248 174.700 0.018 0.000 1.073 190 T CA 0.612 62.728 62.100 0.027 0.000 1.125 190 T CB 0.422 69.308 68.868 0.031 0.000 0.908 190 T HN 0.271 nan 8.240 nan 0.000 0.480 191 G N 1.598 110.402 108.800 0.007 0.000 2.179 191 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 191 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 191 G C 0.168 175.063 174.900 -0.008 0.000 0.977 191 G CA 0.195 45.291 45.100 -0.006 0.000 0.641 191 G HN 0.745 nan 8.290 nan 0.000 0.533 192 R N -0.434 120.070 120.500 0.006 0.000 2.919 192 R HA 0.634 4.976 4.340 0.003 0.000 0.260 192 R C 1.054 177.381 176.300 0.045 0.000 1.067 192 R CA -0.387 55.726 56.100 0.021 0.000 1.003 192 R CB 1.196 31.515 30.300 0.032 0.000 1.192 192 R HN 0.243 nan 8.270 nan 0.000 0.488 193 G N 0.055 108.906 108.800 0.085 0.000 2.485 193 G HA2 0.298 4.260 3.960 0.003 0.000 0.260 193 G HA3 0.298 4.260 3.960 0.003 0.000 0.260 193 G C -0.830 174.207 174.900 0.228 0.000 1.459 193 G CA 0.227 45.417 45.100 0.150 0.000 1.060 193 G HN 0.390 nan 8.290 nan 0.000 0.546 194 Q N -2.393 117.588 119.800 0.301 0.000 2.666 194 Q HA 0.386 4.728 4.340 0.003 0.000 0.276 194 Q C -1.314 174.539 176.000 -0.245 0.000 0.952 194 Q CA -0.635 55.250 55.803 0.137 0.000 0.850 194 Q CB 1.542 30.299 28.738 0.032 0.000 1.512 194 Q HN 0.555 nan 8.270 nan 0.000 0.395 195 K N 1.666 121.648 120.400 -0.697 0.000 2.185 195 K HA 0.773 5.095 4.320 0.003 0.000 0.269 195 K C -1.586 174.765 176.600 -0.414 0.000 0.987 195 K CA -0.624 55.111 56.287 -0.920 0.000 0.865 195 K CB 1.584 33.136 32.500 -1.581 0.000 1.090 195 K HN 0.425 nan 8.250 nan 0.000 0.450 196 V N 2.802 122.550 119.914 -0.278 0.000 2.789 196 V HA 0.870 4.992 4.120 0.003 0.000 0.311 196 V C -1.675 174.347 176.094 -0.119 0.000 1.073 196 V CA -0.372 61.836 62.300 -0.154 0.000 0.921 196 V CB 1.847 33.615 31.823 -0.091 0.000 1.009 196 V HN 0.978 nan 8.190 nan 0.000 0.426 197 A N 4.947 127.718 122.820 -0.081 0.000 2.488 197 A HA 0.857 5.179 4.320 0.003 0.000 0.298 197 A C -1.669 175.897 177.584 -0.030 0.000 1.044 197 A CA -0.492 51.512 52.037 -0.055 0.000 0.693 197 A CB 2.153 21.119 19.000 -0.056 0.000 1.272 197 A HN 1.025 nan 8.150 nan 0.000 0.402 198 V N 1.621 121.521 119.914 -0.024 0.000 2.487 198 V HA 0.682 4.804 4.120 0.003 0.000 0.298 198 V C 0.513 176.580 176.094 -0.044 0.000 1.028 198 V CA -0.280 62.007 62.300 -0.023 0.000 0.860 198 V CB 1.529 33.353 31.823 0.002 0.000 0.991 198 V HN 1.346 nan 8.190 nan 0.000 0.427 199 A N 4.995 127.780 122.820 -0.059 0.000 2.309 199 A HA 0.595 4.916 4.320 0.003 0.000 0.298 199 A C 1.033 178.531 177.584 -0.144 0.000 1.165 199 A CA -0.437 51.546 52.037 -0.091 0.000 0.821 199 A CB 0.610 19.562 19.000 -0.080 0.000 1.102 199 A HN 0.911 nan 8.150 nan 0.000 0.500 200 M N 0.874 120.376 119.600 -0.163 0.000 2.108 200 M HA -0.239 4.243 4.480 0.003 0.000 0.261 200 M C 2.275 178.443 176.300 -0.221 0.000 1.066 200 M CA 2.161 57.356 55.300 -0.175 0.000 1.107 200 M CB -0.295 32.215 32.600 -0.150 0.000 1.356 200 M HN 0.991 nan 8.290 nan 0.000 0.406 201 Q N 0.686 120.299 119.800 -0.312 0.000 2.112 201 Q HA -0.242 4.099 4.340 0.003 0.000 0.206 201 Q C 1.152 177.039 176.000 -0.189 0.000 0.987 201 Q CA 2.025 57.644 55.803 -0.306 0.000 0.858 201 Q CB 0.020 28.475 28.738 -0.471 0.000 0.905 201 Q HN 0.472 nan 8.270 nan 0.000 0.420 202 D N -0.172 120.128 120.400 -0.167 0.000 2.149 202 D HA -0.052 4.590 4.640 0.003 0.000 0.201 202 D C 1.645 177.821 176.300 -0.207 0.000 0.972 202 D CA 1.193 55.117 54.000 -0.127 0.000 0.835 202 D CB -0.241 40.509 40.800 -0.083 0.000 0.966 202 D HN 0.396 nan 8.370 nan 0.000 0.476 203 A N 0.525 123.158 122.820 -0.312 0.000 1.930 203 A HA -0.103 4.218 4.320 0.003 0.000 0.217 203 A C 2.423 179.794 177.584 -0.355 0.000 1.175 203 A CA 0.984 52.661 52.037 -0.599 0.000 0.627 203 A CB -0.647 18.005 19.000 -0.580 0.000 0.815 203 A HN 0.130 nan 8.150 nan 0.000 0.443 204 V N -0.022 119.769 119.914 -0.204 0.000 2.261 204 V HA -0.244 3.877 4.120 0.003 0.000 0.246 204 V C 2.488 178.532 176.094 -0.083 0.000 1.047 204 V CA 1.849 64.079 62.300 -0.116 0.000 1.015 204 V CB -0.746 31.018 31.823 -0.098 0.000 0.642 204 V HN 0.603 nan 8.190 nan 0.000 0.446 205 L N 0.338 121.511 121.223 -0.084 0.000 2.079 205 L HA -0.268 4.073 4.340 0.003 0.000 0.210 205 L C 2.511 179.366 176.870 -0.026 0.000 1.081 205 L CA 2.132 56.946 54.840 -0.043 0.000 0.752 205 L CB -0.618 41.422 42.059 -0.033 0.000 0.896 205 L HN 0.554 nan 8.230 nan 0.000 0.433 206 N N 0.092 118.765 118.700 -0.045 0.000 2.104 206 N HA -0.225 4.517 4.740 0.003 0.000 0.190 206 N C 1.857 177.389 175.510 0.038 0.000 1.024 206 N CA 1.176 54.232 53.050 0.010 0.000 0.853 206 N CB 0.008 38.521 38.487 0.043 0.000 1.008 206 N HN 0.357 nan 8.380 nan 0.000 0.424 207 L N 0.566 121.805 121.223 0.026 0.000 2.395 207 L HA 0.001 4.342 4.340 0.003 0.000 0.218 207 L C 1.448 178.329 176.870 0.018 0.000 1.130 207 L CA 0.324 55.185 54.840 0.036 0.000 0.826 207 L CB 0.181 42.263 42.059 0.038 0.000 0.941 207 L HN 0.051 nan 8.230 nan 0.000 0.451 208 V N -0.364 119.556 119.914 0.010 0.000 3.499 208 V HA 0.009 4.131 4.120 0.003 0.000 0.308 208 V C 2.201 178.308 176.094 0.022 0.000 1.319 208 V CA 0.246 62.554 62.300 0.014 0.000 1.194 208 V CB -0.308 31.520 31.823 0.008 0.000 1.072 208 V HN 0.379 nan 8.190 nan 0.000 0.426 209 R N 0.767 121.280 120.500 0.022 0.000 2.103 209 R HA -0.220 4.121 4.340 0.003 0.000 0.242 209 R C 2.161 178.478 176.300 0.028 0.000 1.142 209 R CA 1.997 58.111 56.100 0.024 0.000 0.960 209 R CB -0.237 30.078 30.300 0.025 0.000 0.858 209 R HN 0.459 nan 8.270 nan 0.000 0.439 210 I N 1.419 122.008 120.570 0.031 0.000 2.335 210 I HA -0.264 3.908 4.170 0.003 0.000 0.251 210 I C 1.558 177.709 176.117 0.058 0.000 1.129 210 I CA 1.625 62.949 61.300 0.040 0.000 1.402 210 I CB -0.009 38.013 38.000 0.037 0.000 1.069 210 I HN 0.071 nan 8.210 nan 0.000 0.424 211 K N -0.435 120.001 120.400 0.060 0.000 2.296 211 K HA -0.006 4.316 4.320 0.003 0.000 0.200 211 K C 1.960 178.591 176.600 0.051 0.000 1.048 211 K CA 0.762 57.096 56.287 0.077 0.000 0.966 211 K CB -0.585 31.962 32.500 0.079 0.000 0.754 211 K HN 0.281 nan 8.250 nan 0.000 0.466 212 L N 1.629 122.874 121.223 0.036 0.000 2.156 212 L HA -0.003 4.339 4.340 0.003 0.000 0.208 212 L C 2.488 179.369 176.870 0.018 0.000 1.095 212 L CA 1.353 56.207 54.840 0.024 0.000 0.770 212 L CB -0.338 41.733 42.059 0.020 0.000 0.914 212 L HN 0.046 nan 8.230 nan 0.000 0.439 213 R N -0.357 120.156 120.500 0.022 0.000 2.083 213 R HA -0.199 4.143 4.340 0.003 0.000 0.237 213 R C 1.752 178.057 176.300 0.008 0.000 1.137 213 R CA 2.139 58.248 56.100 0.015 0.000 0.951 213 R CB -0.401 29.913 30.300 0.022 0.000 0.851 213 R HN 0.381 nan 8.270 nan 0.000 0.434 214 D N 0.133 120.548 120.400 0.025 0.000 2.117 214 D HA -0.182 4.460 4.640 0.003 0.000 0.197 214 D C 1.911 178.186 176.300 -0.042 0.000 0.987 214 D CA 1.139 55.140 54.000 0.001 0.000 0.829 214 D CB -0.311 40.528 40.800 0.065 0.000 0.961 214 D HN 0.240 nan 8.370 nan 0.000 0.460 215 Q N 0.878 120.670 119.800 -0.014 0.000 2.084 215 Q HA -0.157 4.184 4.340 0.003 0.000 0.202 215 Q C 1.988 177.973 176.000 -0.025 0.000 0.978 215 Q CA 1.584 57.377 55.803 -0.017 0.000 0.844 215 Q CB -0.202 28.538 28.738 0.003 0.000 0.898 215 Q HN 0.348 nan 8.270 nan 0.000 0.426 216 Q N -0.574 119.214 119.800 -0.019 0.000 2.084 216 Q HA -0.127 4.215 4.340 0.003 0.000 0.202 216 Q C 2.233 178.210 176.000 -0.038 0.000 0.978 216 Q CA 1.419 57.208 55.803 -0.022 0.000 0.844 216 Q CB -0.102 28.628 28.738 -0.014 0.000 0.898 216 Q HN 0.328 nan 8.270 nan 0.000 0.426 217 R N 0.187 120.657 120.500 -0.050 0.000 2.091 217 R HA -0.169 4.173 4.340 0.003 0.000 0.238 217 R C 2.283 178.520 176.300 -0.105 0.000 1.136 217 R CA 1.139 57.194 56.100 -0.075 0.000 0.959 217 R CB -0.418 29.832 30.300 -0.084 0.000 0.856 217 R HN 0.162 nan 8.270 nan 0.000 0.437 218 L N 1.553 122.706 121.223 -0.117 0.000 2.017 218 L HA -0.162 4.180 4.340 0.003 0.000 0.208 218 L C 1.754 178.582 176.870 -0.068 0.000 1.073 218 L CA 1.845 56.610 54.840 -0.125 0.000 0.745 218 L CB -0.366 41.637 42.059 -0.092 0.000 0.894 218 L HN 0.131 nan 8.230 nan 0.000 0.432 219 E N -0.864 119.309 120.200 -0.045 0.000 2.077 219 E HA -0.214 4.138 4.350 0.003 0.000 0.193 219 E C 2.282 178.862 176.600 -0.033 0.000 0.989 219 E CA 1.247 57.630 56.400 -0.028 0.000 0.800 219 E CB -0.077 29.612 29.700 -0.018 0.000 0.746 219 E HN 0.470 nan 8.360 nan 0.000 0.452 220 R N -0.331 120.145 120.500 -0.041 0.000 2.115 220 R HA -0.045 4.297 4.340 0.003 0.000 0.226 220 R C 2.223 178.495 176.300 -0.047 0.000 1.100 220 R CA 1.702 57.779 56.100 -0.039 0.000 0.980 220 R CB 0.076 30.353 30.300 -0.038 0.000 0.875 220 R HN 0.236 nan 8.270 nan 0.000 0.445 221 T N -5.387 109.127 114.554 -0.065 0.000 2.958 221 T HA 0.228 4.580 4.350 0.003 0.000 0.256 221 T C 1.327 175.976 174.700 -0.085 0.000 0.983 221 T CA 0.415 62.470 62.100 -0.076 0.000 0.924 221 T CB 1.196 70.007 68.868 -0.095 0.000 1.136 221 T HN 0.286 nan 8.240 nan 0.000 0.506 222 G N 1.436 110.184 108.800 -0.087 0.000 2.162 222 G HA2 -0.212 3.750 3.960 0.003 0.000 0.260 222 G HA3 -0.212 3.750 3.960 0.003 0.000 0.260 222 G C -0.087 174.729 174.900 -0.139 0.000 0.976 222 G CA 0.512 45.571 45.100 -0.068 0.000 0.655 222 G HN 0.886 nan 8.290 nan 0.000 0.533 223 I N -0.664 119.726 120.570 -0.301 0.000 2.841 223 I HA 0.608 4.780 4.170 0.003 0.000 0.298 223 I C -1.158 174.502 176.117 -0.761 0.000 1.304 223 I CA -1.353 59.576 61.300 -0.619 0.000 1.019 223 I CB 1.713 39.508 38.000 -0.341 0.000 1.282 223 I HN -0.039 nan 8.210 nan 0.000 0.432 224 L N 7.106 127.555 121.223 -1.291 0.000 2.366 224 L HA 0.498 4.839 4.340 0.003 0.000 0.266 224 L C 0.957 177.617 176.870 -0.350 0.000 1.010 224 L CA -0.344 54.071 54.840 -0.709 0.000 0.879 224 L CB 1.612 43.184 42.059 -0.811 0.000 1.228 224 L HN 0.796 nan 8.230 nan 0.000 0.439 225 A N 2.162 124.890 122.820 -0.152 0.000 2.019 225 A HA -0.140 4.182 4.320 0.003 0.000 0.219 225 A C 1.996 179.639 177.584 0.099 0.000 1.164 225 A CA 1.546 53.569 52.037 -0.024 0.000 0.644 225 A CB -0.145 18.860 19.000 0.009 0.000 0.805 225 A HN 0.807 nan 8.150 nan 0.000 0.449 226 E N -1.294 119.005 120.200 0.165 0.000 2.478 226 E HA -0.040 4.312 4.350 0.003 0.000 0.194 226 E C -0.511 176.197 176.600 0.180 0.000 1.045 226 E CA -0.174 56.348 56.400 0.203 0.000 0.868 226 E CB -0.354 29.463 29.700 0.195 0.000 0.885 226 E HN 0.530 nan 8.360 nan 0.000 0.505 227 Y N 1.474 121.799 120.300 0.043 0.000 2.336 227 Y HA 0.178 4.730 4.550 0.003 0.000 0.331 227 Y C -1.279 174.529 175.900 -0.154 0.000 1.211 227 Y CA -2.128 55.995 58.100 0.039 0.000 1.346 227 Y CB 0.728 39.335 38.460 0.245 0.000 1.271 227 Y HN -0.121 nan 8.280 nan 0.000 0.538 228 P HA -0.217 nan 4.420 nan 0.000 0.216 228 P C 0.891 177.778 177.300 -0.688 0.000 1.150 228 P CA 1.772 64.198 63.100 -1.124 0.000 0.843 228 P CB 0.293 31.082 31.700 -1.517 0.000 0.787 229 Q N -0.901 118.650 119.800 -0.415 0.000 2.291 229 Q HA -0.023 4.319 4.340 0.003 0.000 0.206 229 Q C 1.973 177.907 176.000 -0.110 0.000 0.976 229 Q CA 1.534 57.097 55.803 -0.400 0.000 0.875 229 Q CB -0.913 27.439 28.738 -0.644 0.000 0.927 229 Q HN 0.209 nan 8.270 nan 0.000 0.450 230 A N -0.259 122.659 122.820 0.164 0.000 2.251 230 A HA 0.061 4.383 4.320 0.003 0.000 0.209 230 A C 0.149 177.746 177.584 0.022 0.000 1.187 230 A CA 0.051 52.203 52.037 0.191 0.000 0.823 230 A CB 0.231 19.337 19.000 0.176 0.000 0.846 230 A HN 0.233 nan 8.150 nan 0.000 0.486 231 Q N 0.441 120.210 119.800 -0.052 0.000 2.337 231 Q HA 0.423 4.765 4.340 0.003 0.000 0.266 231 Q C -2.795 173.166 176.000 -0.065 0.000 1.023 231 Q CA -2.370 53.413 55.803 -0.034 0.000 0.829 231 Q CB 1.827 30.596 28.738 0.051 0.000 1.306 231 Q HN 0.088 nan 8.270 nan 0.000 0.449 232 P HA 0.037 nan 4.420 nan 0.000 0.272 232 P C -0.911 176.353 177.300 -0.060 0.000 1.223 232 P CA -0.076 62.972 63.100 -0.087 0.000 0.784 232 P CB 0.351 32.008 31.700 -0.073 0.000 0.923 233 N N -1.449 117.219 118.700 -0.054 0.000 2.747 233 N HA -0.255 4.487 4.740 0.003 0.000 0.249 233 N C -0.222 175.326 175.510 0.062 0.000 1.107 233 N CA 0.385 53.477 53.050 0.070 0.000 0.707 233 N CB -1.522 36.983 38.487 0.029 0.000 1.054 233 N HN 0.310 nan 8.380 nan 0.000 0.555 234 F N -0.053 119.745 119.950 -0.254 0.000 2.009 234 F HA 0.631 5.160 4.527 0.003 0.000 0.228 234 F C 0.370 175.961 175.800 -0.348 0.000 1.168 234 F CA 0.816 58.665 58.000 -0.251 0.000 1.286 234 F CB -0.331 38.485 39.000 -0.306 0.000 1.725 234 F HN 0.003 nan 8.300 nan 0.000 0.418 235 A N 0.645 123.225 122.820 -0.401 0.000 2.301 235 A HA 0.620 4.942 4.320 0.003 0.000 0.312 235 A C -1.660 175.473 177.584 -0.752 0.000 1.182 235 A CA -0.088 51.486 52.037 -0.771 0.000 0.826 235 A CB -0.153 17.804 19.000 -1.737 0.000 1.134 235 A HN 0.261 nan 8.150 nan 0.000 0.501 236 F N 0.561 120.531 119.950 0.033 0.000 2.599 236 F HA 0.413 4.942 4.527 0.002 0.000 0.311 236 F C 0.101 176.054 175.800 0.254 0.000 1.076 236 F CA -0.753 57.314 58.000 0.112 0.000 0.937 236 F CB 2.009 41.091 39.000 0.136 0.000 1.282 236 F HN 0.730 nan 8.300 nan 0.000 0.460 237 D N 0.244 120.851 120.400 0.346 0.000 2.423 237 D HA 0.293 4.935 4.640 0.003 0.000 0.255 237 D C 1.124 177.569 176.300 0.242 0.000 1.174 237 D CA -0.518 53.655 54.000 0.287 0.000 1.008 237 D CB 0.575 41.482 40.800 0.177 0.000 1.101 237 D HN 0.494 nan 8.370 nan 0.000 0.516 238 R N -0.698 119.909 120.500 0.178 0.000 2.189 238 R HA -0.186 4.156 4.340 0.003 0.000 0.252 238 R C 0.342 176.703 176.300 0.101 0.000 1.134 238 R CA 2.172 58.345 56.100 0.121 0.000 0.954 238 R CB -0.344 30.010 30.300 0.090 0.000 0.890 238 R HN 0.568 nan 8.270 nan 0.000 0.443 239 D N -1.228 119.231 120.400 0.098 0.000 2.561 239 D HA 0.137 4.778 4.640 0.003 0.000 0.232 239 D C 0.723 177.075 176.300 0.085 0.000 1.198 239 D CA 0.743 54.788 54.000 0.075 0.000 0.826 239 D CB 0.671 41.507 40.800 0.061 0.000 0.992 239 D HN 0.533 nan 8.370 nan 0.000 0.490 240 G N 1.295 110.164 108.800 0.114 0.000 2.189 240 G HA2 -0.324 3.638 3.960 0.003 0.000 0.267 240 G HA3 -0.324 3.638 3.960 0.003 0.000 0.267 240 G C 0.292 175.329 174.900 0.228 0.000 0.975 240 G CA -0.110 45.052 45.100 0.103 0.000 0.644 240 G HN 0.336 nan 8.290 nan 0.000 0.537 241 N N 2.075 120.914 118.700 0.231 0.000 2.530 241 N HA 0.497 5.239 4.740 0.003 0.000 0.273 241 N C -2.141 173.533 175.510 0.273 0.000 1.173 241 N CA -1.002 52.182 53.050 0.224 0.000 0.967 241 N CB 1.196 39.750 38.487 0.112 0.000 1.109 241 N HN 0.150 nan 8.380 nan 0.000 0.453 242 P HA 0.056 nan 4.420 nan 0.000 0.271 242 P C -0.429 176.735 177.300 -0.227 0.000 1.216 242 P CA 0.039 62.990 63.100 -0.249 0.000 0.771 242 P CB 0.754 32.328 31.700 -0.210 0.000 0.864 243 L N 1.911 122.917 121.223 -0.362 0.000 2.456 243 L HA 0.517 4.858 4.340 0.003 0.000 0.257 243 L C 1.156 177.858 176.870 -0.280 0.000 1.162 243 L CA 0.064 54.726 54.840 -0.297 0.000 0.808 243 L CB 0.736 42.558 42.059 -0.395 0.000 1.136 243 L HN 0.597 nan 8.230 nan 0.000 0.466 244 S N -0.710 114.836 115.700 -0.256 0.000 2.587 244 S HA 0.360 4.832 4.470 0.003 0.000 0.269 244 S C -0.229 174.228 174.600 -0.238 0.000 1.154 244 S CA -0.706 57.381 58.200 -0.188 0.000 0.824 244 S CB 0.597 63.745 63.200 -0.086 0.000 1.118 244 S HN 0.380 nan 8.310 nan 0.000 0.462 245 F N 1.346 121.238 119.950 -0.097 0.000 2.811 245 F HA 0.159 4.689 4.527 0.003 0.000 0.301 245 F C 1.558 177.318 175.800 -0.067 0.000 1.151 245 F CA 0.218 58.165 58.000 -0.088 0.000 1.412 245 F CB -0.144 38.797 39.000 -0.099 0.000 1.113 245 F HN 0.589 nan 8.300 nan 0.000 0.579 246 D N 0.381 120.817 120.400 0.059 0.000 2.172 246 D HA -0.248 4.394 4.640 0.003 0.000 0.196 246 D C 1.352 177.660 176.300 0.014 0.000 0.999 246 D CA 1.771 55.788 54.000 0.028 0.000 0.856 246 D CB -0.498 40.303 40.800 0.002 0.000 0.934 246 D HN 0.535 nan 8.370 nan 0.000 0.453 247 N N -0.986 117.704 118.700 -0.016 0.000 2.200 247 N HA 0.153 4.894 4.740 0.003 0.000 0.224 247 N C -0.336 175.154 175.510 -0.033 0.000 1.179 247 N CA -0.173 52.864 53.050 -0.021 0.000 0.877 247 N CB 0.490 38.959 38.487 -0.029 0.000 1.072 247 N HN 0.018 nan 8.380 nan 0.000 0.519 248 I N 1.440 121.990 120.570 -0.035 0.000 2.330 248 I HA 0.202 4.373 4.170 0.003 0.000 0.289 248 I C 0.535 176.682 176.117 0.051 0.000 1.001 248 I CA -0.622 60.650 61.300 -0.048 0.000 1.193 248 I CB 1.744 39.596 38.000 -0.247 0.000 1.345 248 I HN 0.232 nan 8.210 nan 0.000 0.461 249 T N -0.285 114.286 114.554 0.028 0.000 3.003 249 T HA 0.154 4.506 4.350 0.003 0.000 0.261 249 T C 0.520 175.237 174.700 0.028 0.000 1.003 249 T CA -0.266 61.855 62.100 0.034 0.000 0.917 249 T CB 0.417 69.296 68.868 0.019 0.000 1.084 249 T HN 0.393 nan 8.240 nan 0.000 0.522 250 S N 0.746 116.461 115.700 0.025 0.000 2.526 250 S HA 0.597 5.069 4.470 0.003 0.000 0.293 250 S C -0.327 174.290 174.600 0.027 0.000 1.092 250 S CA -0.575 57.639 58.200 0.024 0.000 0.980 250 S CB 1.630 64.844 63.200 0.024 0.000 1.048 250 S HN 0.226 nan 8.310 nan 0.000 0.483 251 V N 6.898 126.826 119.914 0.024 0.000 2.506 251 V HA 0.143 4.264 4.120 0.003 0.000 0.296 251 V C -1.494 174.643 176.094 0.071 0.000 1.004 251 V CA -0.305 62.008 62.300 0.022 0.000 1.150 251 V CB -0.366 31.484 31.823 0.044 0.000 0.911 251 V HN 0.723 nan 8.190 nan 0.000 0.476 252 P HA 0.395 nan 4.420 nan 0.000 0.284 252 P C -0.651 176.795 177.300 0.242 0.000 1.287 252 P CA -1.007 62.168 63.100 0.124 0.000 0.824 252 P CB 1.102 32.822 31.700 0.033 0.000 1.180 253 R N -0.694 119.926 120.500 0.201 0.000 2.438 253 R HA 0.448 4.790 4.340 0.003 0.000 0.287 253 R C 1.163 177.621 176.300 0.264 0.000 1.077 253 R CA 0.014 56.218 56.100 0.174 0.000 1.034 253 R CB 0.218 30.581 30.300 0.106 0.000 0.993 253 R HN 0.655 nan 8.270 nan 0.000 0.459 254 G N 1.340 110.221 108.800 0.135 0.000 3.774 254 G HA2 0.333 4.295 3.960 0.003 0.000 0.287 254 G HA3 0.333 4.295 3.960 0.003 0.000 0.287 254 G C 0.777 175.729 174.900 0.087 0.000 1.030 254 G CA 0.200 45.399 45.100 0.164 0.000 0.824 254 G HN 0.930 nan 8.290 nan 0.000 0.518 255 G N 1.535 110.084 108.800 -0.418 0.000 2.629 255 G HA2 -0.368 3.593 3.960 0.003 0.000 0.313 255 G HA3 -0.368 3.593 3.960 0.003 0.000 0.313 255 G C 0.692 175.024 174.900 -0.946 0.000 1.217 255 G CA 0.436 44.613 45.100 -1.539 0.000 0.994 255 G HN 0.387 nan 8.290 nan 0.000 0.549 256 N N 2.392 120.473 118.700 -1.032 0.000 2.321 256 N HA 0.520 5.261 4.740 0.003 0.000 0.242 256 N C 0.775 176.127 175.510 -0.262 0.000 1.141 256 N CA 0.717 53.319 53.050 -0.746 0.000 0.864 256 N CB 0.433 38.331 38.487 -0.983 0.000 1.100 256 N HN 0.920 nan 8.380 nan 0.000 0.510 257 A N -0.412 122.459 122.820 0.086 0.000 2.448 257 A HA 0.447 4.769 4.320 0.003 0.000 0.239 257 A C 1.637 179.343 177.584 0.202 0.000 1.080 257 A CA 0.323 52.565 52.037 0.341 0.000 0.779 257 A CB 0.066 19.171 19.000 0.176 0.000 1.026 257 A HN 0.288 nan 8.150 nan 0.000 0.499 258 G N 0.403 109.371 108.800 0.280 0.000 2.421 258 G HA2 0.310 4.272 3.960 0.003 0.000 0.216 258 G HA3 0.310 4.272 3.960 0.003 0.000 0.216 258 G C 1.374 176.328 174.900 0.091 0.000 1.171 258 G CA 1.327 46.580 45.100 0.256 0.000 0.775 258 G HN 2.368 nan 8.290 nan 0.000 0.543 259 G N -0.220 108.590 108.800 0.015 0.000 2.514 259 G HA2 0.069 4.030 3.960 0.003 0.000 0.265 259 G HA3 0.069 4.030 3.960 0.003 0.000 0.265 259 G C 1.353 176.272 174.900 0.033 0.000 1.150 259 G CA 1.566 46.636 45.100 -0.049 0.000 0.959 259 G HN 1.363 nan 8.290 nan 0.000 0.556 260 A N 0.880 123.720 122.820 0.032 0.000 2.248 260 A HA 0.522 4.844 4.320 0.003 0.000 0.210 260 A C 1.704 179.316 177.584 0.047 0.000 1.174 260 A CA 2.161 54.224 52.037 0.044 0.000 0.750 260 A CB -0.828 18.191 19.000 0.032 0.000 0.780 260 A HN 2.136 nan 8.150 nan 0.000 0.478 261 G N -1.586 107.252 108.800 0.063 0.000 2.857 261 G HA2 0.470 4.432 3.960 0.003 0.000 0.217 261 G HA3 0.470 4.432 3.960 0.003 0.000 0.217 261 G C -0.438 174.537 174.900 0.125 0.000 1.357 261 G CA -0.476 44.673 45.100 0.081 0.000 1.033 261 G HN 0.222 nan 8.290 nan 0.000 0.571 262 Q N 0.704 120.595 119.800 0.151 0.000 2.417 262 Q HA 0.323 4.665 4.340 0.003 0.000 0.241 262 Q C -2.073 174.100 176.000 0.287 0.000 1.008 262 Q CA -1.239 54.687 55.803 0.204 0.000 0.901 262 Q CB 0.884 29.734 28.738 0.188 0.000 1.259 262 Q HN 0.218 nan 8.270 nan 0.000 0.489 263 P HA 0.138 nan 4.420 nan 0.000 0.264 263 P C -0.713 176.930 177.300 0.573 0.000 1.193 263 P CA 0.174 63.537 63.100 0.439 0.000 0.763 263 P CB 0.693 32.641 31.700 0.414 0.000 0.810 264 G N 1.836 110.954 108.800 0.529 0.000 2.695 264 G HA2 0.603 4.565 3.960 0.003 0.000 0.290 264 G HA3 0.603 4.565 3.960 0.003 0.000 0.290 264 G C -2.409 172.373 174.900 -0.197 0.000 1.410 264 G CA -0.579 44.679 45.100 0.264 0.000 0.844 264 G HN 0.558 nan 8.290 nan 0.000 0.478 265 W N 0.467 121.093 121.300 -1.123 0.000 3.153 265 W HA 0.492 5.154 4.660 0.003 0.000 0.316 265 W C -1.696 174.354 176.519 -0.781 0.000 1.255 265 W CA -0.888 55.897 57.345 -0.934 0.000 1.192 265 W CB 2.234 30.904 29.460 -1.318 0.000 1.400 265 W HN 0.575 nan 8.180 nan 0.000 0.568 266 M N 4.410 123.603 119.600 -0.678 0.000 2.084 266 M HA 0.428 4.910 4.480 0.003 0.000 0.351 266 M C -1.332 174.996 176.300 0.047 0.000 1.240 266 M CA 0.313 55.478 55.300 -0.226 0.000 1.083 266 M CB 0.180 32.654 32.600 -0.210 0.000 1.593 266 M HN 0.196 nan 8.290 nan 0.000 0.463 267 L N 4.967 126.326 121.223 0.226 0.000 2.329 267 L HA 0.529 4.871 4.340 0.003 0.000 0.279 267 L C -0.077 176.909 176.870 0.193 0.000 1.014 267 L CA -1.117 53.882 54.840 0.266 0.000 0.814 267 L CB 1.731 43.976 42.059 0.310 0.000 1.257 267 L HN 0.603 nan 8.230 nan 0.000 0.424 268 K N 1.239 121.595 120.400 -0.073 0.000 2.401 268 K HA 0.297 4.618 4.320 0.003 0.000 0.278 268 K C -0.631 175.894 176.600 -0.125 0.000 1.018 268 K CA -0.321 55.672 56.287 -0.490 0.000 0.981 268 K CB 0.742 32.783 32.500 -0.766 0.000 0.933 268 K HN 0.527 nan 8.250 nan 0.000 0.477 269 C N 1.514 120.726 119.300 -0.146 0.000 2.564 269 C HA 0.329 4.791 4.460 0.003 0.000 0.381 269 C C 0.166 175.220 174.990 0.106 0.000 1.297 269 C CA -1.022 58.017 59.018 0.035 0.000 1.846 269 C CB 1.070 28.790 27.740 -0.034 0.000 2.198 269 C HN 0.794 nan 8.230 nan 0.000 0.507 270 K N 0.315 120.771 120.400 0.094 0.000 2.511 270 K HA 0.322 4.644 4.320 0.003 0.000 0.280 270 K C 1.025 177.646 176.600 0.035 0.000 1.008 270 K CA 1.478 57.812 56.287 0.078 0.000 1.050 270 K CB -0.262 32.261 32.500 0.038 0.000 0.889 270 K HN 1.181 nan 8.250 nan 0.000 0.484 271 G N 4.705 113.489 108.800 -0.027 0.000 2.175 271 G HA2 -0.210 3.752 3.960 0.003 0.000 0.244 271 G HA3 -0.210 3.752 3.960 0.003 0.000 0.244 271 G C 0.672 175.503 174.900 -0.114 0.000 0.982 271 G CA 0.404 45.447 45.100 -0.095 0.000 0.641 271 G HN 0.939 nan 8.290 nan 0.000 0.527 272 W N 0.910 122.148 121.300 -0.102 0.000 2.331 272 W HA -0.072 4.590 4.660 0.002 0.000 0.291 272 W C 1.239 177.752 176.519 -0.009 0.000 1.214 272 W CA 1.515 58.786 57.345 -0.124 0.000 1.228 272 W CB -0.730 28.547 29.460 -0.306 0.000 1.135 272 W HN 0.398 nan 8.180 nan 0.000 0.537 273 E N 0.889 120.575 120.200 -0.856 0.000 2.110 273 E HA -0.170 4.181 4.350 0.003 0.000 0.193 273 E C 2.301 178.759 176.600 -0.238 0.000 0.988 273 E CA 3.199 59.160 56.400 -0.732 0.000 0.804 273 E CB -0.546 28.628 29.700 -0.878 0.000 0.745 273 E HN 0.450 nan 8.360 nan 0.000 0.458 274 T N -3.034 111.415 114.554 -0.175 0.000 2.971 274 T HA 0.068 4.420 4.350 0.003 0.000 0.252 274 T C 0.293 174.992 174.700 -0.002 0.000 1.022 274 T CA -0.198 61.858 62.100 -0.072 0.000 0.980 274 T CB 0.333 69.149 68.868 -0.086 0.000 1.044 274 T HN -0.118 nan 8.240 nan 0.000 0.501 275 D N 1.227 121.643 120.400 0.027 0.000 2.460 275 D HA 0.624 5.266 4.640 0.003 0.000 0.232 275 D C 1.144 177.546 176.300 0.169 0.000 1.079 275 D CA -0.445 53.602 54.000 0.078 0.000 0.864 275 D CB 1.441 42.277 40.800 0.059 0.000 1.048 275 D HN 0.154 nan 8.370 nan 0.000 0.523 276 A N 3.561 126.483 122.820 0.171 0.000 2.076 276 A HA -0.127 4.195 4.320 0.003 0.000 0.220 276 A C 1.098 178.859 177.584 0.296 0.000 1.160 276 A CA 1.095 53.270 52.037 0.231 0.000 0.653 276 A CB 0.107 19.184 19.000 0.128 0.000 0.801 276 A HN 0.495 nan 8.150 nan 0.000 0.455 277 D N -1.040 119.507 120.400 0.245 0.000 2.440 277 D HA 0.125 4.767 4.640 0.003 0.000 0.216 277 D C 0.129 176.595 176.300 0.278 0.000 1.150 277 D CA 0.162 54.306 54.000 0.240 0.000 0.832 277 D CB 0.250 41.123 40.800 0.122 0.000 0.992 277 D HN 0.179 nan 8.370 nan 0.000 0.502 278 S N 0.770 116.633 115.700 0.272 0.000 4.139 278 S HA 0.179 4.651 4.470 0.003 0.000 0.215 278 S C -0.941 173.607 174.600 -0.087 0.000 1.390 278 S CA -0.199 58.042 58.200 0.067 0.000 0.885 278 S CB -0.683 62.529 63.200 0.020 0.000 1.560 278 S HN 0.026 nan 8.310 nan 0.000 0.449 279 Y N 0.231 120.538 120.300 0.012 0.000 2.588 279 Y HA 0.544 5.095 4.550 0.003 0.000 0.343 279 Y C -0.154 175.743 175.900 -0.005 0.000 1.065 279 Y CA -1.211 56.906 58.100 0.028 0.000 1.038 279 Y CB 1.702 40.184 38.460 0.036 0.000 1.297 279 Y HN 0.209 nan 8.280 nan 0.000 0.467 280 V N -1.280 118.752 119.914 0.196 0.000 2.864 280 V HA 0.566 4.688 4.120 0.003 0.000 0.314 280 V C -1.650 174.593 176.094 0.248 0.000 1.073 280 V CA -1.212 61.186 62.300 0.163 0.000 0.956 280 V CB 2.045 33.915 31.823 0.078 0.000 1.023 280 V HN 0.724 nan 8.190 nan 0.000 0.435 281 Y N 3.186 123.566 120.300 0.133 0.000 2.367 281 Y HA 0.654 5.206 4.550 0.003 0.000 0.342 281 Y C -0.838 175.196 175.900 0.223 0.000 0.979 281 Y CA -0.636 57.546 58.100 0.137 0.000 1.161 281 Y CB 1.289 39.778 38.460 0.048 0.000 1.155 281 Y HN 0.754 nan 8.280 nan 0.000 0.503 282 F N 4.531 124.335 119.950 -0.243 0.000 2.482 282 F HA 0.519 5.048 4.527 0.003 0.000 0.331 282 F C -0.454 175.396 175.800 0.083 0.000 1.115 282 F CA -0.395 57.638 58.000 0.056 0.000 0.955 282 F CB 1.428 40.579 39.000 0.252 0.000 1.136 282 F HN 0.325 nan 8.300 nan 0.000 0.452 283 T N 6.822 121.348 114.554 -0.048 0.000 2.856 283 T HA 0.534 4.885 4.350 0.003 0.000 0.283 283 T C -0.243 174.577 174.700 0.200 0.000 1.008 283 T CA -0.445 61.772 62.100 0.195 0.000 0.997 283 T CB 1.179 70.138 68.868 0.153 0.000 0.992 283 T HN 0.379 nan 8.240 nan 0.000 0.454 284 I N 2.910 123.708 120.570 0.380 0.000 2.377 284 I HA 0.396 4.568 4.170 0.003 0.000 0.282 284 I C 0.616 176.895 176.117 0.270 0.000 1.091 284 I CA -0.677 60.822 61.300 0.333 0.000 1.207 284 I CB 0.485 38.648 38.000 0.272 0.000 1.429 284 I HN 0.607 nan 8.210 nan 0.000 0.491 285 A N 3.937 126.886 122.820 0.216 0.000 2.409 285 A HA 0.568 4.890 4.320 0.003 0.000 0.267 285 A C 1.552 179.269 177.584 0.222 0.000 1.127 285 A CA 0.258 52.410 52.037 0.191 0.000 0.795 285 A CB 0.696 19.776 19.000 0.134 0.000 1.061 285 A HN 0.846 nan 8.150 nan 0.000 0.502 286 A N 2.884 125.829 122.820 0.208 0.000 1.929 286 A HA -0.276 4.046 4.320 0.003 0.000 0.221 286 A C 1.854 179.562 177.584 0.207 0.000 1.211 286 A CA 2.315 54.471 52.037 0.198 0.000 0.657 286 A CB -0.645 18.448 19.000 0.156 0.000 0.827 286 A HN 1.079 nan 8.150 nan 0.000 0.462 287 N N -1.141 117.655 118.700 0.160 0.000 2.336 287 N HA 0.008 4.750 4.740 0.003 0.000 0.189 287 N C 0.970 176.569 175.510 0.149 0.000 1.113 287 N CA 0.720 53.854 53.050 0.140 0.000 0.858 287 N CB -0.134 38.409 38.487 0.092 0.000 0.970 287 N HN 0.471 nan 8.380 nan 0.000 0.471 288 M N -1.164 118.540 119.600 0.174 0.000 2.495 288 M HA 0.073 4.555 4.480 0.003 0.000 0.237 288 M C 1.479 177.907 176.300 0.212 0.000 1.131 288 M CA -0.176 55.223 55.300 0.165 0.000 1.032 288 M CB -0.765 31.914 32.600 0.131 0.000 1.513 288 M HN 0.264 nan 8.290 nan 0.000 0.488 289 W N 3.533 124.882 121.300 0.082 0.000 2.335 289 W HA -0.141 4.520 4.660 0.003 0.000 0.311 289 W C -1.145 175.426 176.519 0.086 0.000 1.213 289 W CA 1.888 59.287 57.345 0.090 0.000 1.274 289 W CB -1.229 28.283 29.460 0.087 0.000 1.148 289 W HN 0.175 nan 8.180 nan 0.000 0.498 290 P HA -0.254 nan 4.420 nan 0.000 0.215 290 P C 1.729 178.956 177.300 -0.121 0.000 1.153 290 P CA 2.592 65.652 63.100 -0.065 0.000 0.853 290 P CB -0.498 31.235 31.700 0.055 0.000 0.788 291 Q N -0.620 119.154 119.800 -0.044 0.000 2.230 291 Q HA -0.063 4.278 4.340 0.003 0.000 0.202 291 Q C 2.132 178.004 176.000 -0.214 0.000 0.963 291 Q CA 1.218 57.010 55.803 -0.019 0.000 0.866 291 Q CB -1.187 27.624 28.738 0.122 0.000 0.931 291 Q HN 0.320 nan 8.270 nan 0.000 0.452 292 I N 0.994 121.419 120.570 -0.242 0.000 2.202 292 I HA -0.281 3.891 4.170 0.003 0.000 0.242 292 I C 2.439 178.259 176.117 -0.495 0.000 1.091 292 I CA 0.944 62.047 61.300 -0.329 0.000 1.368 292 I CB -0.409 37.444 38.000 -0.245 0.000 1.058 292 I HN 0.214 nan 8.210 nan 0.000 0.410 293 C N 0.689 119.621 119.300 -0.614 0.000 2.413 293 C HA -0.192 4.270 4.460 0.003 0.000 0.276 293 C C 2.463 177.240 174.990 -0.356 0.000 1.248 293 C CA 0.839 59.551 59.018 -0.510 0.000 1.742 293 C CB -1.074 26.385 27.740 -0.469 0.000 2.017 293 C HN 0.530 nan 8.230 nan 0.000 0.481 294 D N 0.115 120.334 120.400 -0.301 0.000 2.097 294 D HA -0.165 4.477 4.640 0.003 0.000 0.195 294 D C 2.044 178.107 176.300 -0.395 0.000 0.989 294 D CA 1.179 55.051 54.000 -0.213 0.000 0.827 294 D CB -0.558 40.233 40.800 -0.016 0.000 0.966 294 D HN 0.494 nan 8.370 nan 0.000 0.456 295 M N 0.724 119.814 119.600 -0.851 0.000 2.080 295 M HA -0.129 4.352 4.480 0.003 0.000 0.260 295 M C 1.872 177.887 176.300 -0.476 0.000 1.068 295 M CA 1.509 56.151 55.300 -1.098 0.000 1.109 295 M CB -0.004 31.805 32.600 -1.319 0.000 1.342 295 M HN 0.048 nan 8.290 nan 0.000 0.405 296 I N -3.325 117.005 120.570 -0.400 0.000 3.812 296 I HA 0.084 4.256 4.170 0.003 0.000 0.320 296 I C -0.118 175.904 176.117 -0.158 0.000 1.276 296 I CA 0.130 61.287 61.300 -0.238 0.000 1.164 296 I CB -0.518 37.328 38.000 -0.255 0.000 1.009 296 I HN 0.293 nan 8.210 nan 0.000 0.431 297 D N 3.229 123.527 120.400 -0.169 0.000 2.697 297 D HA -0.129 4.513 4.640 0.003 0.000 0.238 297 D C -0.385 175.770 176.300 -0.242 0.000 1.152 297 D CA 0.628 54.543 54.000 -0.142 0.000 0.666 297 D CB -0.104 40.662 40.800 -0.056 0.000 1.037 297 D HN 0.481 nan 8.370 nan 0.000 0.423 298 K N 0.597 120.775 120.400 -0.370 0.000 2.800 298 K HA 0.222 4.544 4.320 0.003 0.000 0.185 298 K C -1.608 174.770 176.600 -0.371 0.000 1.082 298 K CA -1.261 54.672 56.287 -0.590 0.000 0.978 298 K CB 1.472 33.232 32.500 -1.233 0.000 1.364 298 K HN 0.191 nan 8.250 nan 0.000 0.592 299 P HA -0.213 nan 4.420 nan 0.000 0.220 299 P C 1.082 178.356 177.300 -0.044 0.000 1.148 299 P CA 1.201 64.236 63.100 -0.109 0.000 0.803 299 P CB 0.362 32.018 31.700 -0.074 0.000 0.782 300 E N -0.721 119.434 120.200 -0.075 0.000 2.160 300 E HA -0.198 4.153 4.350 0.003 0.000 0.195 300 E C 1.530 178.250 176.600 0.199 0.000 0.991 300 E CA 1.110 57.527 56.400 0.028 0.000 0.810 300 E CB -1.261 28.432 29.700 -0.012 0.000 0.742 300 E HN 0.265 nan 8.360 nan 0.000 0.466 301 W N 1.863 123.098 121.300 -0.109 0.000 2.595 301 W HA 0.160 4.822 4.660 0.003 0.000 0.257 301 W C 2.175 178.838 176.519 0.240 0.000 1.267 301 W CA -0.036 57.307 57.345 -0.003 0.000 1.300 301 W CB -0.386 29.002 29.460 -0.120 0.000 1.120 301 W HN 0.121 nan 8.180 nan 0.000 0.618 302 K N 0.054 120.631 120.400 0.295 0.000 2.148 302 K HA -0.126 4.195 4.320 0.003 0.000 0.204 302 K C 0.988 177.735 176.600 0.244 0.000 1.050 302 K CA 1.433 57.863 56.287 0.238 0.000 0.942 302 K CB 0.015 32.566 32.500 0.085 0.000 0.724 302 K HN -0.028 nan 8.250 nan 0.000 0.446 303 D N 0.192 120.709 120.400 0.194 0.000 2.392 303 D HA -0.053 4.589 4.640 0.003 0.000 0.206 303 D C -0.011 176.377 176.300 0.147 0.000 1.046 303 D CA 0.292 54.379 54.000 0.146 0.000 0.865 303 D CB 0.158 41.019 40.800 0.101 0.000 0.969 303 D HN 0.110 nan 8.370 nan 0.000 0.509 304 D N 1.804 122.323 120.400 0.198 0.000 2.317 304 D HA 0.038 4.680 4.640 0.003 0.000 0.252 304 D C -1.458 174.916 176.300 0.125 0.000 1.174 304 D CA -1.911 52.195 54.000 0.178 0.000 0.866 304 D CB 2.011 42.973 40.800 0.270 0.000 1.127 304 D HN -0.062 nan 8.370 nan 0.000 0.467 305 P HA -0.110 nan 4.420 nan 0.000 0.225 305 P C 0.937 178.172 177.300 -0.108 0.000 1.148 305 P CA 0.614 63.702 63.100 -0.020 0.000 0.779 305 P CB 0.207 31.894 31.700 -0.022 0.000 0.780 306 A N -1.115 121.629 122.820 -0.127 0.000 1.972 306 A HA -0.153 4.169 4.320 0.003 0.000 0.219 306 A C 1.641 178.846 177.584 -0.632 0.000 1.169 306 A CA 1.267 53.092 52.037 -0.353 0.000 0.635 306 A CB -1.342 17.442 19.000 -0.360 0.000 0.810 306 A HN 0.196 nan 8.150 nan 0.000 0.446 307 Y N -2.077 118.034 120.300 -0.316 0.000 2.430 307 Y HA 0.187 4.738 4.550 0.003 0.000 0.248 307 Y C 1.933 177.509 175.900 -0.540 0.000 1.108 307 Y CA 0.133 57.947 58.100 -0.477 0.000 1.264 307 Y CB -0.162 38.064 38.460 -0.390 0.000 1.172 307 Y HN 0.356 nan 8.280 nan 0.000 0.520 308 N N -0.004 118.619 118.700 -0.129 0.000 2.381 308 N HA -0.078 4.664 4.740 0.003 0.000 0.182 308 N C 0.274 175.666 175.510 -0.198 0.000 1.025 308 N CA 1.277 54.297 53.050 -0.051 0.000 0.888 308 N CB 0.312 38.828 38.487 0.048 0.000 0.965 308 N HN 0.280 nan 8.380 nan 0.000 0.438 309 T N -5.030 109.354 114.554 -0.283 0.000 2.865 309 T HA 0.188 4.540 4.350 0.003 0.000 0.294 309 T C 0.422 174.993 174.700 -0.216 0.000 1.119 309 T CA -0.841 61.156 62.100 -0.172 0.000 1.007 309 T CB 0.724 69.549 68.868 -0.073 0.000 1.225 309 T HN -0.013 nan 8.240 nan 0.000 0.515 310 F N 1.357 121.181 119.950 -0.209 0.000 2.126 310 F HA -0.004 4.525 4.527 0.003 0.000 0.299 310 F C 2.160 177.851 175.800 -0.183 0.000 1.096 310 F CA 1.814 59.703 58.000 -0.186 0.000 1.255 310 F CB -0.196 38.741 39.000 -0.105 0.000 0.997 310 F HN 0.708 nan 8.300 nan 0.000 0.479 311 E N 0.047 120.263 120.200 0.027 0.000 2.051 311 E HA -0.093 4.259 4.350 0.003 0.000 0.192 311 E C 2.496 178.981 176.600 -0.191 0.000 0.991 311 E CA 1.297 57.672 56.400 -0.042 0.000 0.799 311 E CB -1.119 28.575 29.700 -0.010 0.000 0.748 311 E HN 0.471 nan 8.360 nan 0.000 0.449 312 G N 0.568 109.224 108.800 -0.240 0.000 2.418 312 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 312 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 312 G C 1.420 176.046 174.900 -0.456 0.000 1.158 312 G CA 0.490 45.395 45.100 -0.325 0.000 0.771 312 G HN 0.123 nan 8.290 nan 0.000 0.545 313 R N -0.190 119.987 120.500 -0.538 0.000 2.323 313 R HA 0.142 4.484 4.340 0.003 0.000 0.198 313 R C 2.172 178.162 176.300 -0.518 0.000 0.988 313 R CA 0.041 55.770 56.100 -0.618 0.000 1.041 313 R CB -0.119 29.752 30.300 -0.716 0.000 0.926 313 R HN 0.280 nan 8.270 nan 0.000 0.476 314 V N 2.538 122.180 119.914 -0.454 0.000 2.759 314 V HA -0.164 3.958 4.120 0.003 0.000 0.256 314 V C 1.264 177.218 176.094 -0.234 0.000 1.080 314 V CA 2.065 64.154 62.300 -0.352 0.000 1.101 314 V CB -0.150 31.515 31.823 -0.263 0.000 0.698 314 V HN 0.385 nan 8.190 nan 0.000 0.477 315 D N -0.154 120.094 120.400 -0.253 0.000 2.363 315 D HA -0.001 4.640 4.640 0.003 0.000 0.214 315 D C 1.093 177.262 176.300 -0.218 0.000 1.093 315 D CA 0.196 54.079 54.000 -0.196 0.000 0.837 315 D CB -0.027 40.665 40.800 -0.181 0.000 0.948 315 D HN 0.697 nan 8.370 nan 0.000 0.507 316 K N -0.700 119.527 120.400 -0.288 0.000 2.625 316 K HA 0.155 4.477 4.320 0.003 0.000 0.190 316 K C 0.897 177.303 176.600 -0.324 0.000 1.174 316 K CA -0.474 55.630 56.287 -0.305 0.000 1.103 316 K CB -0.118 32.134 32.500 -0.413 0.000 0.900 316 K HN -0.124 nan 8.250 nan 0.000 0.540 317 L N 1.152 122.185 121.223 -0.316 0.000 2.056 317 L HA 0.061 4.403 4.340 0.003 0.000 0.207 317 L C 2.293 178.942 176.870 -0.369 0.000 1.078 317 L CA 1.688 56.319 54.840 -0.347 0.000 0.749 317 L CB -0.230 41.718 42.059 -0.185 0.000 0.901 317 L HN 0.448 nan 8.230 nan 0.000 0.433 318 M N -0.725 118.552 119.600 -0.539 0.000 2.175 318 M HA -0.161 4.321 4.480 0.003 0.000 0.264 318 M C 1.672 177.778 176.300 -0.323 0.000 1.063 318 M CA 1.621 56.492 55.300 -0.716 0.000 1.119 318 M CB -0.605 31.191 32.600 -1.340 0.000 1.377 318 M HN 0.220 nan 8.290 nan 0.000 0.415 319 D N -0.142 120.118 120.400 -0.233 0.000 2.178 319 D HA -0.080 4.561 4.640 0.003 0.000 0.202 319 D C 2.109 178.409 176.300 0.000 0.000 0.974 319 D CA 1.372 55.321 54.000 -0.086 0.000 0.841 319 D CB -0.269 40.492 40.800 -0.066 0.000 0.953 319 D HN 0.438 nan 8.370 nan 0.000 0.478 320 I N -0.046 120.474 120.570 -0.083 0.000 2.252 320 I HA -0.232 3.940 4.170 0.003 0.000 0.245 320 I C 2.105 178.230 176.117 0.014 0.000 1.102 320 I CA 0.762 62.065 61.300 0.005 0.000 1.385 320 I CB -0.191 37.725 38.000 -0.140 0.000 1.064 320 I HN -0.093 nan 8.210 nan 0.000 0.414 321 F N 0.474 120.403 119.950 -0.035 0.000 2.134 321 F HA -0.219 4.310 4.527 0.003 0.000 0.299 321 F C 2.773 178.517 175.800 -0.094 0.000 1.097 321 F CA 1.246 59.204 58.000 -0.071 0.000 1.264 321 F CB -0.303 38.612 39.000 -0.141 0.000 1.001 321 F HN -0.048 nan 8.300 nan 0.000 0.479 322 S N -0.117 115.642 115.700 0.099 0.000 2.399 322 S HA -0.195 4.277 4.470 0.003 0.000 0.231 322 S C 1.733 176.350 174.600 0.028 0.000 1.022 322 S CA 1.031 59.255 58.200 0.040 0.000 0.983 322 S CB -0.544 62.673 63.200 0.028 0.000 0.803 322 S HN 0.356 nan 8.310 nan 0.000 0.480 323 F N 2.158 122.086 119.950 -0.036 0.000 2.128 323 F HA 0.022 4.551 4.527 0.003 0.000 0.295 323 F C 1.807 177.490 175.800 -0.195 0.000 1.100 323 F CA 0.911 58.879 58.000 -0.053 0.000 1.260 323 F CB -0.430 38.621 39.000 0.085 0.000 1.009 323 F HN 0.090 nan 8.300 nan 0.000 0.476 324 I N 0.458 120.867 120.570 -0.269 0.000 2.194 324 I HA -0.349 3.823 4.170 0.003 0.000 0.246 324 I C 2.487 177.980 176.117 -1.039 0.000 1.093 324 I CA 2.012 62.908 61.300 -0.673 0.000 1.355 324 I CB -0.669 36.951 38.000 -0.633 0.000 1.046 324 I HN 0.263 nan 8.210 nan 0.000 0.413 325 E N 0.645 120.457 120.200 -0.647 0.000 2.118 325 E HA -0.284 4.068 4.350 0.003 0.000 0.195 325 E C 2.131 178.487 176.600 -0.406 0.000 0.992 325 E CA 2.102 58.204 56.400 -0.498 0.000 0.804 325 E CB -0.024 29.570 29.700 -0.177 0.000 0.741 325 E HN 0.630 nan 8.360 nan 0.000 0.458 326 T N -0.872 113.437 114.554 -0.407 0.000 2.833 326 T HA -0.108 4.244 4.350 0.003 0.000 0.269 326 T C 1.635 176.154 174.700 -0.301 0.000 1.054 326 T CA 0.857 62.769 62.100 -0.313 0.000 1.135 326 T CB -0.097 68.566 68.868 -0.342 0.000 0.869 326 T HN -0.008 nan 8.240 nan 0.000 0.466 327 K N 0.439 120.568 120.400 -0.453 0.000 2.365 327 K HA 0.108 4.429 4.320 0.003 0.000 0.199 327 K C 1.092 177.811 176.600 0.199 0.000 1.045 327 K CA 0.483 56.663 56.287 -0.178 0.000 0.962 327 K CB -0.287 32.096 32.500 -0.194 0.000 0.759 327 K HN 0.481 nan 8.250 nan 0.000 0.469 328 F N 0.130 120.090 119.950 0.016 0.000 2.727 328 F HA 0.279 4.808 4.527 0.003 0.000 0.302 328 F C 1.944 177.757 175.800 0.022 0.000 1.097 328 F CA -1.018 57.016 58.000 0.056 0.000 1.330 328 F CB -0.940 38.079 39.000 0.032 0.000 1.084 328 F HN -0.120 nan 8.300 nan 0.000 0.578 329 A N 0.617 123.532 122.820 0.159 0.000 1.972 329 A HA -0.178 4.144 4.320 0.003 0.000 0.219 329 A C 1.629 179.272 177.584 0.099 0.000 1.169 329 A CA 2.054 54.166 52.037 0.125 0.000 0.635 329 A CB -0.607 18.437 19.000 0.073 0.000 0.810 329 A HN 0.354 nan 8.150 nan 0.000 0.446 330 D N -1.306 119.133 120.400 0.066 0.000 2.462 330 D HA 0.179 4.820 4.640 0.003 0.000 0.221 330 D C 0.027 176.336 176.300 0.014 0.000 1.173 330 D CA 0.002 54.017 54.000 0.025 0.000 0.831 330 D CB 0.022 40.818 40.800 -0.007 0.000 1.001 330 D HN 0.306 nan 8.370 nan 0.000 0.499 331 K N 0.776 121.204 120.400 0.048 0.000 2.371 331 K HA 0.209 4.530 4.320 0.003 0.000 0.251 331 K C -0.514 176.099 176.600 0.022 0.000 0.934 331 K CA -0.874 55.426 56.287 0.022 0.000 0.798 331 K CB 2.412 34.929 32.500 0.028 0.000 1.204 331 K HN -0.008 nan 8.250 nan 0.000 0.427 332 D N 2.234 122.640 120.400 0.010 0.000 2.344 332 D HA -0.016 4.626 4.640 0.003 0.000 0.244 332 D C 0.689 176.957 176.300 -0.053 0.000 1.134 332 D CA 0.012 54.014 54.000 0.004 0.000 0.930 332 D CB 1.208 42.044 40.800 0.060 0.000 1.175 332 D HN 0.634 nan 8.370 nan 0.000 0.437 333 K N 1.475 121.778 120.400 -0.162 0.000 2.097 333 K HA -0.158 4.164 4.320 0.003 0.000 0.206 333 K C 1.809 178.232 176.600 -0.295 0.000 1.049 333 K CA 1.176 57.289 56.287 -0.291 0.000 0.933 333 K CB -0.397 31.863 32.500 -0.400 0.000 0.717 333 K HN 0.305 nan 8.250 nan 0.000 0.442 334 F N 2.278 122.240 119.950 0.020 0.000 2.206 334 F HA 0.020 4.549 4.527 0.003 0.000 0.298 334 F C 2.642 178.461 175.800 0.031 0.000 1.090 334 F CA 1.080 59.096 58.000 0.027 0.000 1.323 334 F CB -0.631 38.384 39.000 0.025 0.000 1.028 334 F HN 0.170 nan 8.300 nan 0.000 0.492 335 E N 0.766 121.076 120.200 0.183 0.000 2.070 335 E HA -0.204 4.148 4.350 0.003 0.000 0.197 335 E C 2.234 178.915 176.600 0.135 0.000 1.004 335 E CA 1.900 58.369 56.400 0.116 0.000 0.805 335 E CB -0.171 29.560 29.700 0.052 0.000 0.744 335 E HN 0.197 nan 8.360 nan 0.000 0.451 336 V N 0.629 120.576 119.914 0.055 0.000 2.343 336 V HA -0.249 3.873 4.120 0.003 0.000 0.247 336 V C 2.412 178.550 176.094 0.074 0.000 1.051 336 V CA 2.153 64.461 62.300 0.012 0.000 1.036 336 V CB -0.775 30.774 31.823 -0.456 0.000 0.654 336 V HN 0.390 nan 8.190 nan 0.000 0.451 337 T N -0.281 114.305 114.554 0.054 0.000 2.684 337 T HA -0.222 4.130 4.350 0.003 0.000 0.267 337 T C 1.814 176.604 174.700 0.150 0.000 1.036 337 T CA 1.844 64.002 62.100 0.097 0.000 1.148 337 T CB -0.245 68.689 68.868 0.111 0.000 0.863 337 T HN 0.606 nan 8.240 nan 0.000 0.436 338 E N -0.381 119.926 120.200 0.179 0.000 2.072 338 E HA -0.139 4.213 4.350 0.003 0.000 0.191 338 E C 1.971 178.729 176.600 0.263 0.000 0.985 338 E CA 0.880 57.388 56.400 0.181 0.000 0.801 338 E CB -0.171 29.621 29.700 0.153 0.000 0.750 338 E HN 0.504 nan 8.360 nan 0.000 0.452 339 W N 1.885 123.241 121.300 0.093 0.000 2.333 339 W HA -0.214 4.447 4.660 0.003 0.000 0.316 339 W C 2.414 179.088 176.519 0.259 0.000 1.215 339 W CA 1.932 59.371 57.345 0.157 0.000 1.278 339 W CB -0.861 28.682 29.460 0.138 0.000 1.154 339 W HN 0.033 nan 8.180 nan 0.000 0.486 340 A N 0.584 123.536 122.820 0.221 0.000 1.917 340 A HA -0.102 4.220 4.320 0.003 0.000 0.219 340 A C 2.191 179.867 177.584 0.153 0.000 1.182 340 A CA 3.146 55.259 52.037 0.126 0.000 0.633 340 A CB -1.517 17.560 19.000 0.128 0.000 0.819 340 A HN 0.441 nan 8.150 nan 0.000 0.448 341 A N 0.203 123.107 122.820 0.140 0.000 1.933 341 A HA -0.202 4.120 4.320 0.003 0.000 0.218 341 A C 2.147 179.777 177.584 0.077 0.000 1.175 341 A CA 1.674 53.769 52.037 0.096 0.000 0.628 341 A CB -0.658 18.394 19.000 0.086 0.000 0.814 341 A HN 0.822 nan 8.150 nan 0.000 0.444 342 Q N -2.244 117.605 119.800 0.081 0.000 2.436 342 Q HA -0.087 4.255 4.340 0.003 0.000 0.209 342 Q C 0.771 176.647 176.000 -0.207 0.000 0.965 342 Q CA 1.194 56.971 55.803 -0.043 0.000 0.910 342 Q CB -0.402 28.309 28.738 -0.045 0.000 0.980 342 Q HN 0.728 nan 8.270 nan 0.000 0.491 343 Y N 0.195 120.507 120.300 0.021 0.000 2.457 343 Y HA 0.336 4.887 4.550 0.003 0.000 0.263 343 Y C 1.423 177.322 175.900 -0.002 0.000 1.164 343 Y CA 0.250 58.347 58.100 -0.005 0.000 1.274 343 Y CB 0.973 39.400 38.460 -0.055 0.000 1.097 343 Y HN 0.314 nan 8.280 nan 0.000 0.523 344 G N 0.971 109.831 108.800 0.099 0.000 2.148 344 G HA2 -0.303 3.659 3.960 0.003 0.000 0.254 344 G HA3 -0.303 3.659 3.960 0.003 0.000 0.254 344 G C 0.026 174.961 174.900 0.057 0.000 0.981 344 G CA 0.050 45.190 45.100 0.066 0.000 0.670 344 G HN 0.328 nan 8.290 nan 0.000 0.528 345 I N 1.811 122.417 120.570 0.060 0.000 2.304 345 I HA 0.285 4.457 4.170 0.003 0.000 0.291 345 I C -2.031 174.058 176.117 -0.047 0.000 1.018 345 I CA -2.304 58.990 61.300 -0.010 0.000 1.260 345 I CB 1.483 39.461 38.000 -0.036 0.000 1.390 345 I HN -0.148 nan 8.210 nan 0.000 0.475 346 P HA 0.099 nan 4.420 nan 0.000 0.271 346 P C -0.803 176.438 177.300 -0.099 0.000 1.233 346 P CA -0.199 62.876 63.100 -0.042 0.000 0.764 346 P CB 0.610 32.303 31.700 -0.012 0.000 0.825 347 C N 3.280 122.558 119.300 -0.036 0.000 3.170 347 C HA 0.907 5.369 4.460 0.003 0.000 0.319 347 C C -0.629 174.400 174.990 0.064 0.000 1.260 347 C CA -0.210 58.802 59.018 -0.010 0.000 1.374 347 C CB 1.361 29.094 27.740 -0.011 0.000 1.739 347 C HN 0.693 nan 8.230 nan 0.000 0.479 348 G N 4.020 112.884 108.800 0.106 0.000 2.731 348 G HA2 0.722 4.684 3.960 0.003 0.000 0.298 348 G HA3 0.722 4.684 3.960 0.003 0.000 0.298 348 G C -3.346 171.606 174.900 0.087 0.000 1.424 348 G CA -0.811 44.347 45.100 0.097 0.000 1.029 348 G HN 0.688 nan 8.290 nan 0.000 0.518 349 P HA 0.281 nan 4.420 nan 0.000 0.277 349 P C 0.063 177.369 177.300 0.009 0.000 1.240 349 P CA -0.355 62.716 63.100 -0.048 0.000 0.798 349 P CB 1.891 33.442 31.700 -0.249 0.000 0.979 350 V N 4.408 124.335 119.914 0.021 0.000 2.421 350 V HA 0.020 4.142 4.120 0.003 0.000 0.271 350 V C 1.022 177.132 176.094 0.028 0.000 1.031 350 V CA 0.315 62.639 62.300 0.040 0.000 1.032 350 V CB -0.521 31.348 31.823 0.076 0.000 1.009 350 V HN 0.476 nan 8.190 nan 0.000 0.477 351 M N 4.815 124.444 119.600 0.049 0.000 2.146 351 M HA 0.224 4.705 4.480 0.003 0.000 0.352 351 M C 0.666 177.009 176.300 0.071 0.000 1.343 351 M CA 0.350 55.701 55.300 0.086 0.000 1.115 351 M CB 1.018 33.675 32.600 0.096 0.000 1.657 351 M HN 0.774 nan 8.290 nan 0.000 0.471 352 S N 3.485 119.240 115.700 0.091 0.000 2.593 352 S HA 0.254 4.726 4.470 0.003 0.000 0.269 352 S C 1.237 175.880 174.600 0.070 0.000 1.334 352 S CA -0.649 57.598 58.200 0.078 0.000 1.015 352 S CB 0.963 64.219 63.200 0.093 0.000 0.912 352 S HN 0.640 nan 8.310 nan 0.000 0.541 353 M N 1.233 120.865 119.600 0.053 0.000 2.213 353 M HA -0.023 4.459 4.480 0.003 0.000 0.263 353 M C 2.052 178.387 176.300 0.058 0.000 1.062 353 M CA 1.643 56.966 55.300 0.039 0.000 1.105 353 M CB -1.667 30.947 32.600 0.023 0.000 1.385 353 M HN 0.940 nan 8.290 nan 0.000 0.417 354 K N 0.663 121.119 120.400 0.093 0.000 2.026 354 K HA -0.181 4.141 4.320 0.003 0.000 0.208 354 K C 1.814 178.536 176.600 0.204 0.000 1.048 354 K CA 1.633 58.017 56.287 0.161 0.000 0.929 354 K CB 0.041 32.626 32.500 0.141 0.000 0.713 354 K HN 0.315 nan 8.250 nan 0.000 0.439 355 E N 0.444 120.735 120.200 0.152 0.000 2.077 355 E HA -0.184 4.168 4.350 0.003 0.000 0.193 355 E C 2.032 178.699 176.600 0.112 0.000 0.989 355 E CA 1.437 57.927 56.400 0.150 0.000 0.800 355 E CB -0.036 29.773 29.700 0.183 0.000 0.746 355 E HN 0.289 nan 8.360 nan 0.000 0.452 356 L N 0.202 121.469 121.223 0.074 0.000 2.056 356 L HA -0.125 4.217 4.340 0.003 0.000 0.207 356 L C 2.504 179.359 176.870 -0.025 0.000 1.078 356 L CA 0.874 55.730 54.840 0.026 0.000 0.749 356 L CB -0.393 41.674 42.059 0.012 0.000 0.901 356 L HN 0.148 nan 8.230 nan 0.000 0.433 357 A N -1.157 121.625 122.820 -0.063 0.000 2.019 357 A HA -0.188 4.134 4.320 0.003 0.000 0.219 357 A C 1.757 179.103 177.584 -0.397 0.000 1.164 357 A CA 1.347 53.242 52.037 -0.236 0.000 0.644 357 A CB -0.532 18.284 19.000 -0.307 0.000 0.805 357 A HN 0.505 nan 8.150 nan 0.000 0.449 358 H N -1.533 117.537 119.070 0.000 0.000 2.784 358 H HA 0.112 4.670 4.556 0.003 0.000 0.273 358 H C -0.632 174.686 175.328 -0.016 0.000 1.112 358 H CA -0.335 55.709 56.048 -0.007 0.000 1.162 358 H CB 0.048 29.809 29.762 -0.002 0.000 1.586 358 H HN 0.529 nan 8.280 nan 0.000 0.548 359 D N 2.579 123.012 120.400 0.055 0.000 2.401 359 D HA 0.012 4.654 4.640 0.003 0.000 0.254 359 D C -1.445 174.854 176.300 -0.001 0.000 1.192 359 D CA -1.472 52.540 54.000 0.020 0.000 0.885 359 D CB 1.701 42.507 40.800 0.009 0.000 1.147 359 D HN 0.037 nan 8.370 nan 0.000 0.478 360 P HA -0.083 nan 4.420 nan 0.000 0.217 360 P C 1.210 178.494 177.300 -0.027 0.000 1.151 360 P CA 0.618 63.708 63.100 -0.017 0.000 0.828 360 P CB 0.244 31.932 31.700 -0.020 0.000 0.788 361 S N -0.397 115.286 115.700 -0.028 0.000 2.359 361 S HA -0.109 4.363 4.470 0.003 0.000 0.224 361 S C 1.832 176.410 174.600 -0.037 0.000 1.035 361 S CA 1.098 59.279 58.200 -0.031 0.000 1.018 361 S CB -1.151 62.032 63.200 -0.027 0.000 0.876 361 S HN 0.109 nan 8.310 nan 0.000 0.448 362 L N 1.090 122.291 121.223 -0.037 0.000 2.083 362 L HA -0.173 4.169 4.340 0.003 0.000 0.209 362 L C 2.673 179.507 176.870 -0.060 0.000 1.083 362 L CA 1.218 56.029 54.840 -0.049 0.000 0.752 362 L CB -0.434 41.597 42.059 -0.047 0.000 0.899 362 L HN 0.378 nan 8.230 nan 0.000 0.433 363 Q N -0.455 119.312 119.800 -0.054 0.000 2.137 363 Q HA -0.205 4.137 4.340 0.003 0.000 0.198 363 Q C 2.177 178.143 176.000 -0.057 0.000 0.960 363 Q CA 0.990 56.757 55.803 -0.060 0.000 0.847 363 Q CB 0.008 28.714 28.738 -0.053 0.000 0.915 363 Q HN 0.348 nan 8.270 nan 0.000 0.448 364 K N 0.874 121.246 120.400 -0.048 0.000 2.063 364 K HA -0.145 4.177 4.320 0.003 0.000 0.208 364 K C 1.801 178.370 176.600 -0.052 0.000 1.048 364 K CA 1.689 57.949 56.287 -0.045 0.000 0.928 364 K CB 0.034 32.511 32.500 -0.038 0.000 0.713 364 K HN 0.239 nan 8.250 nan 0.000 0.442 365 V N -2.777 117.103 119.914 -0.057 0.000 3.623 365 V HA 0.303 4.425 4.120 0.003 0.000 0.271 365 V C 0.881 176.929 176.094 -0.078 0.000 1.248 365 V CA 0.575 62.837 62.300 -0.064 0.000 1.156 365 V CB -0.311 31.475 31.823 -0.063 0.000 0.870 365 V HN 0.463 nan 8.190 nan 0.000 0.453 366 G N 0.095 108.845 108.800 -0.083 0.000 2.143 366 G HA2 -0.281 3.681 3.960 0.003 0.000 0.248 366 G HA3 -0.281 3.681 3.960 0.003 0.000 0.248 366 G C 0.502 175.331 174.900 -0.118 0.000 0.991 366 G CA 0.722 45.761 45.100 -0.103 0.000 0.689 366 G HN 0.537 nan 8.290 nan 0.000 0.522 367 T N -0.849 113.641 114.554 -0.106 0.000 2.976 367 T HA 0.283 4.634 4.350 0.003 0.000 0.257 367 T C 1.091 175.727 174.700 -0.107 0.000 1.051 367 T CA 1.113 63.146 62.100 -0.112 0.000 1.141 367 T CB 0.496 69.303 68.868 -0.101 0.000 0.881 367 T HN 0.299 nan 8.240 nan 0.000 0.461 368 V N 2.830 122.685 119.914 -0.097 0.000 2.370 368 V HA 0.496 4.617 4.120 0.003 0.000 0.283 368 V C -0.593 175.435 176.094 -0.109 0.000 1.023 368 V CA -0.650 61.591 62.300 -0.098 0.000 0.857 368 V CB 1.553 33.323 31.823 -0.088 0.000 0.985 368 V HN 0.048 nan 8.190 nan 0.000 0.443 369 V N 4.108 123.947 119.914 -0.126 0.000 2.588 369 V HA 0.400 4.522 4.120 0.003 0.000 0.304 369 V C -0.020 175.983 176.094 -0.152 0.000 1.042 369 V CA -0.810 61.403 62.300 -0.145 0.000 0.877 369 V CB 1.989 33.697 31.823 -0.192 0.000 0.996 369 V HN 0.933 nan 8.190 nan 0.000 0.425 370 E N 3.421 123.537 120.200 -0.139 0.000 2.129 370 E HA 0.359 4.711 4.350 0.003 0.000 0.283 370 E C -0.915 175.569 176.600 -0.194 0.000 1.080 370 E CA -0.363 55.945 56.400 -0.153 0.000 0.867 370 E CB 1.186 30.826 29.700 -0.101 0.000 1.056 370 E HN 0.536 nan 8.360 nan 0.000 0.404 371 V N 5.308 125.032 119.914 -0.317 0.000 2.488 371 V HA 0.056 4.178 4.120 0.003 0.000 0.277 371 V C 0.197 176.157 176.094 -0.224 0.000 1.046 371 V CA -0.650 61.453 62.300 -0.328 0.000 0.986 371 V CB 1.389 32.864 31.823 -0.580 0.000 0.989 371 V HN 0.480 nan 8.190 nan 0.000 0.475 372 V N 4.584 124.429 119.914 -0.115 0.000 2.415 372 V HA 0.195 4.317 4.120 0.003 0.000 0.267 372 V C 0.137 176.226 176.094 -0.007 0.000 1.042 372 V CA 0.087 62.356 62.300 -0.050 0.000 1.000 372 V CB 0.861 32.666 31.823 -0.030 0.000 1.015 372 V HN 0.904 nan 8.190 nan 0.000 0.478 373 D N 4.460 124.877 120.400 0.027 0.000 2.440 373 D HA 0.173 4.814 4.640 0.003 0.000 0.252 373 D C 1.100 177.442 176.300 0.070 0.000 1.180 373 D CA -0.456 53.594 54.000 0.083 0.000 0.894 373 D CB 1.580 42.484 40.800 0.173 0.000 1.111 373 D HN 0.662 nan 8.370 nan 0.000 0.544 374 E N 3.994 124.228 120.200 0.056 0.000 2.285 374 E HA -0.115 4.237 4.350 0.003 0.000 0.194 374 E C 1.253 177.881 176.600 0.047 0.000 0.997 374 E CA 0.358 56.785 56.400 0.044 0.000 0.845 374 E CB 0.273 29.994 29.700 0.034 0.000 0.782 374 E HN 0.405 nan 8.360 nan 0.000 0.491 375 I N 1.248 121.853 120.570 0.058 0.000 2.339 375 I HA -0.027 4.145 4.170 0.003 0.000 0.245 375 I C 2.350 178.502 176.117 0.059 0.000 1.096 375 I CA 0.860 62.193 61.300 0.053 0.000 1.408 375 I CB -0.748 37.287 38.000 0.057 0.000 1.092 375 I HN 0.101 nan 8.210 nan 0.000 0.423 376 R N 0.587 121.135 120.500 0.079 0.000 2.282 376 R HA 0.374 4.716 4.340 0.003 0.000 0.195 376 R C 0.481 176.832 176.300 0.085 0.000 0.909 376 R CA 0.556 56.706 56.100 0.083 0.000 1.039 376 R CB 0.431 30.794 30.300 0.105 0.000 1.015 376 R HN 0.391 nan 8.270 nan 0.000 0.513 377 G N 1.832 110.683 108.800 0.086 0.000 2.785 377 G HA2 -0.204 3.758 3.960 0.003 0.000 0.686 377 G HA3 -0.204 3.758 3.960 0.003 0.000 0.686 377 G C -0.974 173.997 174.900 0.117 0.000 1.155 377 G CA -0.878 44.272 45.100 0.083 0.000 0.760 377 G HN 0.300 nan 8.290 nan 0.000 0.624 378 N N 0.659 119.407 118.700 0.080 0.000 2.374 378 N HA 0.426 5.168 4.740 0.003 0.000 0.241 378 N C 0.383 175.959 175.510 0.110 0.000 1.262 378 N CA 1.080 54.160 53.050 0.050 0.000 0.880 378 N CB 0.306 38.789 38.487 -0.006 0.000 1.105 378 N HN 0.919 nan 8.380 nan 0.000 0.438 379 H N -1.645 117.432 119.070 0.012 0.000 3.016 379 H HA 0.465 5.023 4.556 0.003 0.000 0.362 379 H C -1.244 174.073 175.328 -0.018 0.000 1.233 379 H CA -0.963 55.088 56.048 0.005 0.000 1.124 379 H CB 0.624 30.399 29.762 0.022 0.000 1.850 379 H HN 0.209 nan 8.280 nan 0.000 0.549 380 L N 1.060 122.310 121.223 0.045 0.000 2.399 380 L HA 0.551 4.893 4.340 0.003 0.000 0.266 380 L C 0.355 177.261 176.870 0.060 0.000 1.114 380 L CA -0.312 54.509 54.840 -0.031 0.000 0.804 380 L CB 1.617 43.645 42.059 -0.052 0.000 1.146 380 L HN 0.846 nan 8.230 nan 0.000 0.451 381 T N 0.467 115.003 114.554 -0.029 0.000 2.787 381 T HA 0.486 4.838 4.350 0.003 0.000 0.297 381 T C -1.143 173.521 174.700 -0.061 0.000 1.221 381 T CA -0.406 61.691 62.100 -0.005 0.000 1.006 381 T CB 1.815 70.713 68.868 0.051 0.000 1.328 381 T HN 0.170 nan 8.240 nan 0.000 0.509 382 V N 2.782 122.658 119.914 -0.064 0.000 2.461 382 V HA 0.593 4.715 4.120 0.003 0.000 0.275 382 V C 1.319 177.396 176.094 -0.029 0.000 1.047 382 V CA 0.104 62.361 62.300 -0.072 0.000 0.955 382 V CB 0.899 32.667 31.823 -0.092 0.000 0.988 382 V HN 1.028 nan 8.190 nan 0.000 0.471 383 G N 3.074 111.815 108.800 -0.100 0.000 2.546 383 G HA2 0.532 4.493 3.960 0.003 0.000 0.239 383 G HA3 0.532 4.493 3.960 0.003 0.000 0.239 383 G C 0.116 174.990 174.900 -0.043 0.000 1.476 383 G CA -0.103 44.897 45.100 -0.165 0.000 1.064 383 G HN 1.052 nan 8.290 nan 0.000 0.561 384 A N 0.734 123.514 122.820 -0.066 0.000 2.396 384 A HA 0.529 4.850 4.320 0.003 0.000 0.279 384 A C -1.052 176.328 177.584 -0.340 0.000 1.165 384 A CA -1.036 50.944 52.037 -0.095 0.000 0.824 384 A CB 0.633 19.728 19.000 0.158 0.000 1.100 384 A HN 0.383 nan 8.150 nan 0.000 0.516 385 P HA 0.032 nan 4.420 nan 0.000 0.245 385 P C -0.429 176.556 177.300 -0.525 0.000 1.212 385 P CA 0.561 63.331 63.100 -0.550 0.000 0.774 385 P CB -0.204 31.195 31.700 -0.502 0.000 0.999 386 F N 0.237 120.161 119.950 -0.043 0.000 2.427 386 F HA 0.565 5.094 4.527 0.003 0.000 0.346 386 F C 0.512 176.133 175.800 -0.297 0.000 1.120 386 F CA -1.623 56.253 58.000 -0.206 0.000 1.033 386 F CB 0.875 39.738 39.000 -0.228 0.000 1.126 386 F HN -0.434 nan 8.300 nan 0.000 0.462 387 K N 3.564 123.807 120.400 -0.262 0.000 2.182 387 K HA 0.578 4.900 4.320 0.003 0.000 0.262 387 K C -1.366 174.955 176.600 -0.464 0.000 0.957 387 K CA -0.613 55.526 56.287 -0.245 0.000 0.842 387 K CB 1.827 34.231 32.500 -0.159 0.000 1.099 387 K HN 0.561 nan 8.250 nan 0.000 0.438 388 F N -0.161 119.635 119.950 -0.256 0.000 2.532 388 F HA 0.126 4.655 4.527 0.003 0.000 0.321 388 F C 1.685 177.352 175.800 -0.222 0.000 1.089 388 F CA -0.668 57.170 58.000 -0.271 0.000 0.926 388 F CB 1.907 40.561 39.000 -0.575 0.000 1.168 388 F HN 0.567 nan 8.300 nan 0.000 0.459 389 S N 0.413 116.162 115.700 0.081 0.000 2.402 389 S HA -0.064 4.408 4.470 0.003 0.000 0.229 389 S C 1.832 176.473 174.600 0.068 0.000 1.021 389 S CA 1.078 59.307 58.200 0.048 0.000 0.974 389 S CB -0.623 62.608 63.200 0.051 0.000 0.800 389 S HN 0.863 nan 8.310 nan 0.000 0.484 390 G N 0.470 109.353 108.800 0.139 0.000 2.603 390 G HA2 0.440 4.402 3.960 0.003 0.000 0.214 390 G HA3 0.440 4.402 3.960 0.003 0.000 0.214 390 G C 0.266 175.319 174.900 0.255 0.000 1.140 390 G CA 0.335 45.550 45.100 0.192 0.000 0.800 390 G HN 0.711 nan 8.290 nan 0.000 0.533 391 F N -2.159 117.820 119.950 0.049 0.000 2.779 391 F HA 0.745 5.273 4.527 0.003 0.000 0.316 391 F C -1.343 174.490 175.800 0.054 0.000 1.164 391 F CA -1.598 56.410 58.000 0.014 0.000 0.924 391 F CB 1.018 39.986 39.000 -0.054 0.000 1.348 391 F HN -0.101 nan 8.300 nan 0.000 0.467 392 Q N 0.874 120.721 119.800 0.078 0.000 2.423 392 Q HA 0.536 4.878 4.340 0.003 0.000 0.278 392 Q C -2.901 173.223 176.000 0.207 0.000 1.097 392 Q CA -2.175 53.633 55.803 0.008 0.000 0.809 392 Q CB 2.578 31.303 28.738 -0.022 0.000 1.391 392 Q HN 0.371 nan 8.270 nan 0.000 0.428 393 P HA 0.008 nan 4.420 nan 0.000 0.269 393 P C -1.120 176.166 177.300 -0.023 0.000 1.209 393 P CA 0.005 63.158 63.100 0.089 0.000 0.776 393 P CB 0.492 32.170 31.700 -0.036 0.000 0.876 394 E N 2.094 122.283 120.200 -0.018 0.000 2.121 394 E HA 0.291 4.643 4.350 0.003 0.000 0.255 394 E C -0.352 176.204 176.600 -0.073 0.000 0.906 394 E CA -0.331 56.042 56.400 -0.045 0.000 0.745 394 E CB 0.388 30.083 29.700 -0.008 0.000 1.155 394 E HN 0.384 nan 8.360 nan 0.000 0.424 395 I N 3.095 123.568 120.570 -0.162 0.000 2.416 395 I HA 0.112 4.284 4.170 0.003 0.000 0.288 395 I C 0.590 176.668 176.117 -0.065 0.000 1.051 395 I CA 0.010 61.202 61.300 -0.180 0.000 1.375 395 I CB 0.720 38.489 38.000 -0.384 0.000 1.407 395 I HN 0.377 nan 8.210 nan 0.000 0.516 396 T N 2.984 117.548 114.554 0.017 0.000 2.908 396 T HA 0.543 4.894 4.350 0.003 0.000 0.290 396 T C -0.129 174.619 174.700 0.079 0.000 1.034 396 T CA -1.214 60.907 62.100 0.035 0.000 1.010 396 T CB 1.524 70.418 68.868 0.042 0.000 1.068 396 T HN 0.680 nan 8.240 nan 0.000 0.481 397 R N 1.373 121.926 120.500 0.088 0.000 2.756 397 R HA 0.552 4.894 4.340 0.003 0.000 0.264 397 R C 0.351 176.749 176.300 0.162 0.000 1.026 397 R CA -0.460 55.727 56.100 0.144 0.000 1.121 397 R CB -0.160 30.226 30.300 0.144 0.000 0.999 397 R HN 0.823 nan 8.270 nan 0.000 0.449 398 A N 3.546 126.480 122.820 0.190 0.000 2.425 398 A HA 0.311 4.633 4.320 0.003 0.000 0.242 398 A C -1.937 175.813 177.584 0.277 0.000 1.077 398 A CA -1.347 50.795 52.037 0.174 0.000 0.781 398 A CB -0.290 18.762 19.000 0.085 0.000 1.020 398 A HN 0.770 nan 8.150 nan 0.000 0.494 399 P HA 0.351 nan 4.420 nan 0.000 0.278 399 P C -0.593 176.873 177.300 0.276 0.000 1.238 399 P CA -0.244 63.056 63.100 0.332 0.000 0.794 399 P CB 0.609 32.532 31.700 0.372 0.000 0.955 400 L N 1.974 123.279 121.223 0.137 0.000 2.473 400 L HA 0.107 4.449 4.340 0.003 0.000 0.268 400 L C 1.121 178.000 176.870 0.015 0.000 1.215 400 L CA -0.897 53.964 54.840 0.036 0.000 0.823 400 L CB -0.119 41.937 42.059 -0.004 0.000 1.099 400 L HN 0.285 nan 8.230 nan 0.000 0.483 401 L N 2.952 124.148 121.223 -0.046 0.000 2.615 401 L HA 0.186 4.528 4.340 0.003 0.000 0.271 401 L C 1.043 177.910 176.870 -0.005 0.000 1.183 401 L CA 1.193 56.011 54.840 -0.037 0.000 0.933 401 L CB -0.236 41.779 42.059 -0.074 0.000 1.199 401 L HN 0.783 nan 8.230 nan 0.000 0.487 402 G N 2.946 111.761 108.800 0.026 0.000 2.168 402 G HA2 -0.378 3.584 3.960 0.003 0.000 0.257 402 G HA3 -0.378 3.584 3.960 0.003 0.000 0.257 402 G C 0.931 175.831 174.900 -0.000 0.000 0.997 402 G CA 0.758 45.877 45.100 0.032 0.000 0.708 402 G HN 0.815 nan 8.290 nan 0.000 0.520 403 E N -0.597 119.569 120.200 -0.056 0.000 2.130 403 E HA -0.194 4.158 4.350 0.003 0.000 0.196 403 E C 1.598 177.967 176.600 -0.386 0.000 0.998 403 E CA 1.621 57.866 56.400 -0.258 0.000 0.806 403 E CB -0.072 29.380 29.700 -0.413 0.000 0.738 403 E HN 0.836 nan 8.360 nan 0.000 0.459 404 H N -1.491 117.602 119.070 0.038 0.000 2.528 404 H HA 0.215 4.773 4.556 0.003 0.000 0.282 404 H C 1.305 176.651 175.328 0.030 0.000 1.097 404 H CA 0.290 56.358 56.048 0.032 0.000 1.121 404 H CB 0.748 30.526 29.762 0.026 0.000 1.590 404 H HN 0.012 nan 8.280 nan 0.000 0.553 405 T N 0.567 115.181 114.554 0.101 0.000 2.607 405 T HA -0.188 4.163 4.350 0.003 0.000 0.267 405 T C 1.378 176.127 174.700 0.081 0.000 1.049 405 T CA 2.021 64.167 62.100 0.077 0.000 1.162 405 T CB -0.126 68.783 68.868 0.067 0.000 0.863 405 T HN 0.419 nan 8.240 nan 0.000 0.424 406 D N 0.304 120.767 120.400 0.105 0.000 2.149 406 D HA -0.043 4.598 4.640 0.003 0.000 0.201 406 D C 2.137 178.482 176.300 0.076 0.000 0.972 406 D CA 0.790 54.854 54.000 0.107 0.000 0.835 406 D CB -0.361 40.508 40.800 0.114 0.000 0.966 406 D HN 0.573 nan 8.370 nan 0.000 0.476 407 E N 0.577 120.825 120.200 0.080 0.000 2.058 407 E HA -0.156 4.196 4.350 0.003 0.000 0.194 407 E C 1.935 178.573 176.600 0.063 0.000 0.997 407 E CA 0.984 57.431 56.400 0.078 0.000 0.801 407 E CB 0.116 29.886 29.700 0.117 0.000 0.746 407 E HN 0.009 nan 8.360 nan 0.000 0.450 408 V N 1.393 121.347 119.914 0.067 0.000 2.358 408 V HA -0.253 3.869 4.120 0.003 0.000 0.246 408 V C 2.495 178.604 176.094 0.025 0.000 1.047 408 V CA 1.484 63.806 62.300 0.036 0.000 1.035 408 V CB -0.440 31.400 31.823 0.029 0.000 0.658 408 V HN 0.355 nan 8.190 nan 0.000 0.452 409 L N -0.493 120.749 121.223 0.031 0.000 2.046 409 L HA -0.217 4.125 4.340 0.003 0.000 0.208 409 L C 2.588 179.475 176.870 0.027 0.000 1.077 409 L CA 1.727 56.582 54.840 0.025 0.000 0.747 409 L CB -0.639 41.438 42.059 0.029 0.000 0.896 409 L HN 0.302 nan 8.230 nan 0.000 0.432 410 K N 0.064 120.484 120.400 0.033 0.000 2.097 410 K HA -0.190 4.132 4.320 0.003 0.000 0.206 410 K C 1.937 178.549 176.600 0.021 0.000 1.049 410 K CA 1.336 57.640 56.287 0.028 0.000 0.933 410 K CB -0.078 32.441 32.500 0.031 0.000 0.717 410 K HN 0.375 nan 8.250 nan 0.000 0.442 411 E N 0.681 120.892 120.200 0.018 0.000 2.204 411 E HA -0.119 4.233 4.350 0.003 0.000 0.194 411 E C 1.703 178.308 176.600 0.007 0.000 0.989 411 E CA 0.649 57.056 56.400 0.011 0.000 0.824 411 E CB 0.028 29.732 29.700 0.006 0.000 0.756 411 E HN 0.255 nan 8.360 nan 0.000 0.477 412 L N -0.656 120.573 121.223 0.009 0.000 2.478 412 L HA 0.050 4.392 4.340 0.003 0.000 0.223 412 L C 1.433 178.310 176.870 0.012 0.000 1.140 412 L CA 0.604 55.449 54.840 0.009 0.000 0.842 412 L CB 0.025 42.090 42.059 0.010 0.000 0.953 412 L HN 0.337 nan 8.230 nan 0.000 0.452 413 G N -0.232 108.576 108.800 0.013 0.000 2.163 413 G HA2 -0.202 3.760 3.960 0.003 0.000 0.213 413 G HA3 -0.202 3.760 3.960 0.003 0.000 0.213 413 G C 0.173 175.083 174.900 0.017 0.000 0.991 413 G CA -0.535 44.573 45.100 0.014 0.000 0.653 413 G HN 0.132 nan 8.290 nan 0.000 0.518 414 L N 1.759 122.994 121.223 0.020 0.000 2.397 414 L HA 0.453 4.794 4.340 0.003 0.000 0.271 414 L C 0.787 177.672 176.870 0.025 0.000 1.148 414 L CA -0.436 54.418 54.840 0.023 0.000 0.825 414 L CB 0.413 42.487 42.059 0.025 0.000 1.117 414 L HN 0.421 nan 8.230 nan 0.000 0.456 415 D N 0.055 120.470 120.400 0.024 0.000 2.423 415 D HA 0.013 4.654 4.640 0.003 0.000 0.255 415 D C 0.501 176.819 176.300 0.030 0.000 1.174 415 D CA -0.618 53.397 54.000 0.024 0.000 1.008 415 D CB 0.713 41.525 40.800 0.020 0.000 1.101 415 D HN 0.616 nan 8.370 nan 0.000 0.516 416 D N -0.248 120.169 120.400 0.028 0.000 2.133 416 D HA -0.233 4.409 4.640 0.003 0.000 0.195 416 D C 1.942 178.264 176.300 0.036 0.000 0.997 416 D CA 2.444 56.463 54.000 0.031 0.000 0.840 416 D CB -0.246 40.566 40.800 0.021 0.000 0.947 416 D HN 0.446 nan 8.370 nan 0.000 0.452 417 A N 0.450 123.288 122.820 0.029 0.000 1.873 417 A HA -0.233 4.089 4.320 0.003 0.000 0.218 417 A C 2.213 179.819 177.584 0.036 0.000 1.193 417 A CA 1.781 53.835 52.037 0.029 0.000 0.629 417 A CB -0.688 18.325 19.000 0.022 0.000 0.826 417 A HN 0.101 nan 8.150 nan 0.000 0.447 418 K N -0.149 120.272 120.400 0.035 0.000 2.057 418 K HA -0.019 4.303 4.320 0.003 0.000 0.207 418 K C 1.846 178.475 176.600 0.048 0.000 1.049 418 K CA 1.372 57.680 56.287 0.035 0.000 0.931 418 K CB -0.588 31.929 32.500 0.028 0.000 0.714 418 K HN 0.604 nan 8.250 nan 0.000 0.440 419 I N 0.855 121.464 120.570 0.063 0.000 2.179 419 I HA -0.309 3.862 4.170 0.003 0.000 0.242 419 I C 2.297 178.529 176.117 0.191 0.000 1.088 419 I CA 1.350 62.714 61.300 0.106 0.000 1.357 419 I CB -0.161 37.908 38.000 0.116 0.000 1.051 419 I HN 0.125 nan 8.210 nan 0.000 0.409 420 K N 0.364 120.850 120.400 0.143 0.000 2.097 420 K HA -0.250 4.072 4.320 0.003 0.000 0.206 420 K C 2.061 178.734 176.600 0.121 0.000 1.049 420 K CA 1.499 57.867 56.287 0.135 0.000 0.933 420 K CB -0.203 32.332 32.500 0.058 0.000 0.717 420 K HN 0.380 nan 8.250 nan 0.000 0.442 421 E N 1.271 121.518 120.200 0.078 0.000 2.110 421 E HA -0.189 4.163 4.350 0.003 0.000 0.193 421 E C 1.981 178.609 176.600 0.047 0.000 0.988 421 E CA 0.812 57.244 56.400 0.054 0.000 0.804 421 E CB 0.006 29.728 29.700 0.036 0.000 0.745 421 E HN 0.241 nan 8.360 nan 0.000 0.458 422 L N 0.366 121.608 121.223 0.032 0.000 2.093 422 L HA -0.177 4.165 4.340 0.003 0.000 0.208 422 L C 2.711 179.543 176.870 -0.062 0.000 1.085 422 L CA 1.021 55.843 54.840 -0.031 0.000 0.755 422 L CB -0.608 41.403 42.059 -0.079 0.000 0.904 422 L HN 0.283 nan 8.230 nan 0.000 0.435 423 H N -0.323 118.755 119.070 0.013 0.000 2.357 423 H HA -0.069 4.489 4.556 0.003 0.000 0.301 423 H C 2.311 177.644 175.328 0.009 0.000 1.082 423 H CA 1.416 57.470 56.048 0.010 0.000 1.342 423 H CB 0.011 29.778 29.762 0.007 0.000 1.389 423 H HN 0.354 nan 8.280 nan 0.000 0.511 424 A N 1.702 124.603 122.820 0.135 0.000 1.883 424 A HA -0.181 4.141 4.320 0.003 0.000 0.217 424 A C 2.139 179.752 177.584 0.047 0.000 1.186 424 A CA 1.617 53.699 52.037 0.074 0.000 0.624 424 A CB -0.282 18.751 19.000 0.056 0.000 0.822 424 A HN 0.309 nan 8.150 nan 0.000 0.444 425 K N -0.631 119.790 120.400 0.035 0.000 2.487 425 K HA 0.062 4.384 4.320 0.003 0.000 0.192 425 K C -0.327 176.281 176.600 0.014 0.000 1.027 425 K CA 0.442 56.742 56.287 0.021 0.000 1.054 425 K CB 0.074 32.583 32.500 0.015 0.000 0.824 425 K HN 0.630 nan 8.250 nan 0.000 0.510 426 Q N -0.450 119.359 119.800 0.015 0.000 2.487 426 Q HA -0.173 4.168 4.340 0.003 0.000 0.279 426 Q C 0.689 176.682 176.000 -0.011 0.000 1.228 426 Q CA 0.246 56.053 55.803 0.007 0.000 0.873 426 Q CB -2.197 26.550 28.738 0.015 0.000 1.260 426 Q HN 0.137 nan 8.270 nan 0.000 0.471 427 V N -1.282 118.613 119.914 -0.032 0.000 2.599 427 V HA -0.027 4.095 4.120 0.003 0.000 0.245 427 V C 1.169 177.225 176.094 -0.064 0.000 1.046 427 V CA 1.510 63.789 62.300 -0.034 0.000 1.065 427 V CB 0.418 32.224 31.823 -0.029 0.000 0.703 427 V HN 0.444 nan 8.190 nan 0.000 0.464 428 V N 0.000 119.829 119.914 -0.141 0.000 2.409 428 V HA 0.000 4.122 4.120 0.003 0.000 0.244 428 V CA 0.000 62.190 62.300 -0.184 0.000 1.235 428 V CB 0.000 31.637 31.823 -0.311 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556