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 2ch5_1_D DATA FIRST_RESID -2 DATA SEQUENCE PQFMAAIYGG VEGGGTRSEV LLVSEDGKIL AEADGLSTNH WLIGTDKCVE DATA SEQUENCE RINEMVNRAK RKAGVDPLVP LRSLGLSLSG GDQEDAGRIL IEELRDRFPY DATA SEQUENCE LSESYLITTD AAGSIATATP DGGVVLISGT GSNCRLINPD GSESGCGGWG DATA SEQUENCE HMMGDEGSAY WIAHQAVKIV FDSIDNLEAA PHDIGYVKQA MFHYFQVPDR DATA SEQUENCE LGILTHLYRD FDKCRFAGFC RKIAEGAQQG DPLSRYIFRK AGEMLGRHIV DATA SEQUENCE AVLPEIDPVL FQGKIGLPIL CVGSVWKSWE LLKEGFLLAL TQGREIXXXX DATA SEQUENCE XFSSFTLMKL RHSSALGGAS LGARHIGHLL PMDYSANAIA FYSYTFS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.228 177.300 -0.119 0.000 1.155 -2 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 -2 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 -1 Q N -0.045 119.607 119.800 -0.247 0.000 2.118 -1 Q HA -0.149 4.191 4.340 0.000 0.000 0.211 -1 Q C 0.804 176.480 176.000 -0.540 0.000 0.998 -1 Q CA 1.907 57.422 55.803 -0.480 0.000 0.872 -1 Q CB -0.126 28.131 28.738 -0.801 0.000 0.925 -1 Q HN 0.535 nan 8.270 nan 0.000 0.414 0 F N -1.532 118.399 119.950 -0.032 0.000 2.569 0 F HA 0.105 4.632 4.527 0.000 0.000 0.295 0 F C 2.184 177.961 175.800 -0.039 0.000 1.115 0 F CA 0.386 58.364 58.000 -0.036 0.000 1.450 0 F CB -0.191 38.792 39.000 -0.029 0.000 1.107 0 F HN 0.003 nan 8.300 nan 0.000 0.563 1 M N -0.549 119.089 119.600 0.064 0.000 2.476 1 M HA 0.228 4.708 4.480 0.000 0.000 0.262 1 M C 0.793 177.092 176.300 -0.002 0.000 1.111 1 M CA 0.263 55.590 55.300 0.047 0.000 1.127 1 M CB 0.105 32.730 32.600 0.041 0.000 1.376 1 M HN 0.029 nan 8.290 nan 0.000 0.465 2 A N 0.301 123.098 122.820 -0.038 0.000 2.346 2 A HA 0.840 5.160 4.320 0.000 0.000 0.313 2 A C -0.549 176.965 177.584 -0.117 0.000 1.140 2 A CA -0.856 51.143 52.037 -0.063 0.000 0.826 2 A CB 0.597 19.567 19.000 -0.050 0.000 1.332 2 A HN 0.246 nan 8.150 nan 0.000 0.457 3 A N 0.584 123.306 122.820 -0.163 0.000 2.425 3 A HA 0.535 4.855 4.320 0.000 0.000 0.249 3 A C -0.215 177.116 177.584 -0.422 0.000 1.084 3 A CA 0.070 51.912 52.037 -0.326 0.000 0.781 3 A CB -0.270 18.487 19.000 -0.405 0.000 1.019 3 A HN 0.580 nan 8.150 nan 0.000 0.490 4 I N 1.964 122.234 120.570 -0.501 0.000 2.433 4 I HA 0.316 4.486 4.170 0.000 0.000 0.292 4 I C -1.086 174.694 176.117 -0.561 0.000 1.001 4 I CA -0.594 60.473 61.300 -0.388 0.000 1.119 4 I CB 0.913 38.786 38.000 -0.212 0.000 1.289 4 I HN 0.545 nan 8.210 nan 0.000 0.438 5 Y N 3.301 123.572 120.300 -0.049 0.000 2.335 5 Y HA 0.657 5.207 4.550 0.000 0.000 0.338 5 Y C 0.855 176.736 175.900 -0.033 0.000 0.977 5 Y CA -0.643 57.437 58.100 -0.032 0.000 1.114 5 Y CB 2.062 40.523 38.460 0.002 0.000 1.182 5 Y HN 0.658 nan 8.280 nan 0.000 0.463 6 G N 0.744 109.592 108.800 0.079 0.000 2.400 6 G HA2 0.606 4.566 3.960 0.000 0.000 0.333 6 G HA3 0.606 4.566 3.960 0.000 0.000 0.333 6 G C -0.656 174.277 174.900 0.055 0.000 1.143 6 G CA -0.915 44.209 45.100 0.039 0.000 0.914 6 G HN 0.847 nan 8.290 nan 0.000 0.480 7 G N -0.958 107.867 108.800 0.041 0.000 2.591 7 G HA2 0.553 4.513 3.960 0.000 0.000 0.306 7 G HA3 0.553 4.513 3.960 0.000 0.000 0.306 7 G C -1.489 173.431 174.900 0.034 0.000 1.334 7 G CA -0.413 44.710 45.100 0.039 0.000 0.981 7 G HN 0.773 nan 8.290 nan 0.000 0.491 8 V N 1.914 121.851 119.914 0.038 0.000 2.444 8 V HA 0.395 4.515 4.120 0.000 0.000 0.294 8 V C -0.147 175.970 176.094 0.039 0.000 1.022 8 V CA -0.858 61.464 62.300 0.037 0.000 0.850 8 V CB 1.695 33.543 31.823 0.041 0.000 0.992 8 V HN 0.845 nan 8.190 nan 0.000 0.426 9 E N 3.847 124.069 120.200 0.038 0.000 2.130 9 E HA 0.448 4.798 4.350 0.000 0.000 0.284 9 E C 0.257 176.882 176.600 0.041 0.000 1.018 9 E CA -0.244 56.180 56.400 0.040 0.000 0.817 9 E CB 1.535 31.259 29.700 0.041 0.000 1.078 9 E HN 0.827 nan 8.360 nan 0.000 0.396 10 G N 3.570 112.397 108.800 0.044 0.000 4.716 10 G HA2 0.341 4.301 3.960 0.000 0.000 0.282 10 G HA3 0.341 4.301 3.960 0.000 0.000 0.282 10 G C 0.042 174.972 174.900 0.051 0.000 1.173 10 G CA -0.117 45.010 45.100 0.045 0.000 0.913 10 G HN 0.527 nan 8.290 nan 0.000 0.566 11 G N -0.749 108.083 108.800 0.052 0.000 2.412 11 G HA2 0.637 4.597 3.960 0.000 0.000 0.318 11 G HA3 0.637 4.597 3.960 0.000 0.000 0.318 11 G C 0.833 175.769 174.900 0.060 0.000 1.146 11 G CA 0.241 45.376 45.100 0.058 0.000 0.882 11 G HN 1.222 nan 8.290 nan 0.000 0.501 12 G N 0.556 109.396 108.800 0.067 0.000 2.556 12 G HA2 -0.282 3.678 3.960 0.000 0.000 0.283 12 G HA3 -0.282 3.678 3.960 0.000 0.000 0.283 12 G C 1.078 176.016 174.900 0.063 0.000 1.177 12 G CA 0.814 45.955 45.100 0.069 0.000 0.978 12 G HN 1.238 nan 8.290 nan 0.000 0.554 13 T N 1.156 115.745 114.554 0.058 0.000 3.069 13 T HA 0.467 4.817 4.350 0.000 0.000 0.252 13 T C 0.682 175.407 174.700 0.042 0.000 1.053 13 T CA 1.248 63.378 62.100 0.051 0.000 0.964 13 T CB -0.285 68.615 68.868 0.054 0.000 1.005 13 T HN 0.703 nan 8.240 nan 0.000 0.532 14 R N -0.071 120.455 120.500 0.042 0.000 2.728 14 R HA 0.411 4.751 4.340 0.000 0.000 0.259 14 R C -1.784 174.538 176.300 0.037 0.000 1.057 14 R CA -0.357 55.764 56.100 0.036 0.000 0.908 14 R CB 0.996 31.316 30.300 0.034 0.000 1.259 14 R HN 0.054 nan 8.270 nan 0.000 0.472 15 S N 1.102 116.821 115.700 0.032 0.000 2.648 15 S HA 0.512 4.982 4.470 0.000 0.000 0.305 15 S C -1.270 173.346 174.600 0.028 0.000 1.094 15 S CA -0.805 57.414 58.200 0.032 0.000 0.983 15 S CB 1.939 65.158 63.200 0.031 0.000 1.101 15 S HN 0.575 nan 8.310 nan 0.000 0.514 16 E N 0.769 120.986 120.200 0.029 0.000 2.292 16 E HA 0.572 4.922 4.350 0.000 0.000 0.272 16 E C -1.784 174.831 176.600 0.024 0.000 0.881 16 E CA -0.695 55.721 56.400 0.026 0.000 0.754 16 E CB 1.471 31.189 29.700 0.030 0.000 1.201 16 E HN 0.404 nan 8.360 nan 0.000 0.425 17 V N 4.107 124.032 119.914 0.018 0.000 2.547 17 V HA 0.515 4.635 4.120 0.000 0.000 0.299 17 V C -0.137 175.964 176.094 0.013 0.000 1.040 17 V CA -0.805 61.504 62.300 0.015 0.000 0.913 17 V CB 1.204 33.031 31.823 0.007 0.000 0.992 17 V HN 0.586 nan 8.190 nan 0.000 0.449 18 L N 4.649 125.879 121.223 0.012 0.000 2.362 18 L HA 0.628 4.968 4.340 0.000 0.000 0.271 18 L C -0.843 176.029 176.870 0.003 0.000 1.002 18 L CA -0.582 54.261 54.840 0.004 0.000 0.818 18 L CB 2.103 44.162 42.059 0.000 0.000 1.298 18 L HN 0.429 nan 8.230 nan 0.000 0.420 19 L N 3.401 124.620 121.223 -0.008 0.000 2.307 19 L HA 0.689 5.029 4.340 0.000 0.000 0.284 19 L C -0.701 176.165 176.870 -0.008 0.000 1.023 19 L CA -0.838 53.996 54.840 -0.010 0.000 0.810 19 L CB 2.053 44.093 42.059 -0.031 0.000 1.231 19 L HN 0.265 nan 8.230 nan 0.000 0.423 20 V N 0.924 120.852 119.914 0.022 0.000 2.709 20 V HA 0.370 4.490 4.120 0.000 0.000 0.308 20 V C 0.183 176.321 176.094 0.073 0.000 1.062 20 V CA -0.743 61.577 62.300 0.033 0.000 0.901 20 V CB 2.056 33.904 31.823 0.043 0.000 1.003 20 V HN 0.922 nan 8.190 nan 0.000 0.425 21 S N 1.933 117.657 115.700 0.039 0.000 2.608 21 S HA 0.143 4.613 4.470 0.000 0.000 0.261 21 S C 1.082 175.782 174.600 0.165 0.000 1.314 21 S CA 0.348 58.579 58.200 0.052 0.000 0.992 21 S CB 0.806 64.008 63.200 0.003 0.000 0.935 21 S HN 0.892 nan 8.310 nan 0.000 0.564 22 E N 0.236 120.541 120.200 0.175 0.000 2.219 22 E HA -0.220 4.130 4.350 0.000 0.000 0.198 22 E C 0.399 177.149 176.600 0.250 0.000 0.998 22 E CA 1.495 58.051 56.400 0.260 0.000 0.818 22 E CB -0.162 29.591 29.700 0.089 0.000 0.741 22 E HN 0.703 nan 8.360 nan 0.000 0.477 23 D N -1.415 119.057 120.400 0.120 0.000 2.339 23 D HA 0.078 4.718 4.640 0.000 0.000 0.217 23 D C 0.962 177.273 176.300 0.017 0.000 1.050 23 D CA 0.840 54.879 54.000 0.066 0.000 0.856 23 D CB 0.890 41.709 40.800 0.033 0.000 0.922 23 D HN 0.386 nan 8.370 nan 0.000 0.518 24 G N 1.676 110.487 108.800 0.018 0.000 2.159 24 G HA2 -0.268 3.692 3.960 0.000 0.000 0.227 24 G HA3 -0.268 3.692 3.960 0.000 0.000 0.227 24 G C 0.380 175.243 174.900 -0.062 0.000 0.986 24 G CA -0.055 45.021 45.100 -0.041 0.000 0.651 24 G HN 0.359 nan 8.290 nan 0.000 0.523 25 K N 0.870 121.247 120.400 -0.038 0.000 2.234 25 K HA 0.618 4.938 4.320 0.000 0.000 0.282 25 K C 0.545 177.112 176.600 -0.054 0.000 1.039 25 K CA -0.882 55.373 56.287 -0.052 0.000 0.928 25 K CB 0.325 32.803 32.500 -0.036 0.000 1.039 25 K HN 0.202 nan 8.250 nan 0.000 0.470 26 I N 6.516 127.040 120.570 -0.077 0.000 2.452 26 I HA -0.046 4.124 4.170 0.000 0.000 0.287 26 I C 0.966 177.054 176.117 -0.047 0.000 1.079 26 I CA -0.034 61.226 61.300 -0.067 0.000 1.387 26 I CB 0.695 38.639 38.000 -0.093 0.000 1.404 26 I HN 0.682 nan 8.210 nan 0.000 0.522 27 L N 6.312 127.509 121.223 -0.042 0.000 2.357 27 L HA 0.431 4.771 4.340 0.000 0.000 0.211 27 L C 0.759 177.606 176.870 -0.039 0.000 1.075 27 L CA 0.173 54.985 54.840 -0.047 0.000 0.830 27 L CB -0.033 41.990 42.059 -0.061 0.000 0.996 27 L HN 0.732 nan 8.230 nan 0.000 0.467 28 A N 0.043 122.844 122.820 -0.031 0.000 2.605 28 A HA 0.666 4.986 4.320 0.000 0.000 0.294 28 A C -1.410 176.166 177.584 -0.013 0.000 1.062 28 A CA -0.576 51.448 52.037 -0.022 0.000 0.682 28 A CB 1.307 20.291 19.000 -0.026 0.000 1.278 28 A HN 0.084 nan 8.150 nan 0.000 0.410 29 E N -0.030 120.168 120.200 -0.005 0.000 2.317 29 E HA 0.743 5.093 4.350 0.000 0.000 0.270 29 E C -0.634 175.968 176.600 0.003 0.000 0.885 29 E CA -0.968 55.434 56.400 0.003 0.000 0.760 29 E CB 2.527 32.235 29.700 0.013 0.000 1.227 29 E HN 1.232 nan 8.360 nan 0.000 0.434 30 A N 2.099 124.922 122.820 0.005 0.000 2.547 30 A HA 0.480 4.800 4.320 0.000 0.000 0.297 30 A C -1.494 176.096 177.584 0.009 0.000 1.056 30 A CA -0.896 51.143 52.037 0.004 0.000 0.688 30 A CB 1.420 20.419 19.000 -0.002 0.000 1.282 30 A HN 0.532 nan 8.150 nan 0.000 0.400 31 D N 0.173 120.578 120.400 0.009 0.000 2.313 31 D HA 0.629 5.269 4.640 0.000 0.000 0.247 31 D C 0.540 176.846 176.300 0.010 0.000 1.094 31 D CA 0.962 54.970 54.000 0.013 0.000 0.925 31 D CB 1.715 42.523 40.800 0.013 0.000 1.188 31 D HN 0.872 nan 8.370 nan 0.000 0.430 32 G N -0.327 108.481 108.800 0.013 0.000 2.727 32 G HA2 0.556 4.516 3.960 0.000 0.000 0.289 32 G HA3 0.556 4.516 3.960 0.000 0.000 0.289 32 G C -0.765 174.145 174.900 0.017 0.000 1.418 32 G CA -0.725 44.382 45.100 0.011 0.000 0.818 32 G HN 0.357 nan 8.290 nan 0.000 0.486 33 L N 0.365 121.598 121.223 0.017 0.000 2.479 33 L HA 0.407 4.747 4.340 0.000 0.000 0.248 33 L C 1.497 178.384 176.870 0.028 0.000 1.205 33 L CA -0.523 54.331 54.840 0.022 0.000 0.817 33 L CB 0.910 42.982 42.059 0.021 0.000 1.162 33 L HN 0.573 nan 8.230 nan 0.000 0.486 34 S N -0.118 115.601 115.700 0.032 0.000 2.558 34 S HA 0.008 4.478 4.470 0.000 0.000 0.293 34 S C 0.464 175.088 174.600 0.041 0.000 1.292 34 S CA 0.104 58.328 58.200 0.039 0.000 1.063 34 S CB 0.104 63.329 63.200 0.042 0.000 0.831 34 S HN 0.751 nan 8.310 nan 0.000 0.499 35 T N 1.485 116.065 114.554 0.044 0.000 3.487 35 T HA 0.268 4.618 4.350 0.000 0.000 0.287 35 T C -0.289 174.438 174.700 0.045 0.000 1.004 35 T CA -0.782 61.344 62.100 0.044 0.000 0.977 35 T CB -0.428 68.465 68.868 0.041 0.000 1.180 35 T HN 0.505 nan 8.240 nan 0.000 0.490 36 N N 2.384 121.111 118.700 0.044 0.000 2.437 36 N HA 0.110 4.850 4.740 0.000 0.000 0.243 36 N C 1.112 176.611 175.510 -0.019 0.000 1.041 36 N CA -0.285 52.775 53.050 0.017 0.000 0.940 36 N CB 0.769 39.301 38.487 0.076 0.000 1.133 36 N HN 0.696 nan 8.380 nan 0.000 0.506 37 H N 2.255 121.267 119.070 -0.097 0.000 2.421 37 H HA -0.044 4.512 4.556 0.000 0.000 0.298 37 H C 1.104 176.385 175.328 -0.079 0.000 1.087 37 H CA 1.382 57.338 56.048 -0.152 0.000 1.330 37 H CB -0.458 29.127 29.762 -0.295 0.000 1.388 37 H HN 0.593 nan 8.280 nan 0.000 0.526 38 W N 0.724 121.814 121.300 -0.350 0.000 2.342 38 W HA -0.056 4.604 4.660 0.000 0.000 0.297 38 W C 1.793 178.320 176.519 0.014 0.000 1.213 38 W CA 0.744 58.014 57.345 -0.124 0.000 1.251 38 W CB -0.055 29.300 29.460 -0.175 0.000 1.136 38 W HN 0.217 nan 8.180 nan 0.000 0.526 39 L N -1.704 119.664 121.223 0.241 0.000 2.357 39 L HA 0.084 4.424 4.340 0.000 0.000 0.211 39 L C 1.767 178.729 176.870 0.153 0.000 1.075 39 L CA 0.563 55.526 54.840 0.205 0.000 0.830 39 L CB -0.209 41.958 42.059 0.180 0.000 0.996 39 L HN -0.075 nan 8.230 nan 0.000 0.467 40 I N -0.994 119.649 120.570 0.122 0.000 4.187 40 I HA 0.309 4.479 4.170 0.000 0.000 0.326 40 I C 0.855 177.026 176.117 0.090 0.000 1.302 40 I CA 0.297 61.654 61.300 0.096 0.000 1.196 40 I CB 0.753 38.799 38.000 0.076 0.000 1.095 40 I HN 0.196 nan 8.210 nan 0.000 0.411 41 G N 0.315 109.176 108.800 0.102 0.000 2.733 41 G HA2 -0.259 3.701 3.960 0.000 0.000 0.686 41 G HA3 -0.259 3.701 3.960 0.000 0.000 0.686 41 G C 0.711 175.644 174.900 0.055 0.000 1.373 41 G CA -0.012 45.137 45.100 0.082 0.000 0.838 41 G HN 0.258 nan 8.290 nan 0.000 0.588 42 T N -2.067 112.496 114.554 0.015 0.000 2.821 42 T HA -0.041 4.309 4.350 0.000 0.000 0.267 42 T C 1.635 176.336 174.700 0.002 0.000 1.046 42 T CA 2.101 64.188 62.100 -0.021 0.000 1.139 42 T CB -0.158 68.659 68.868 -0.085 0.000 0.871 42 T HN 0.493 nan 8.240 nan 0.000 0.454 43 D N 1.489 121.897 120.400 0.012 0.000 2.104 43 D HA -0.041 4.599 4.640 0.000 0.000 0.194 43 D C 2.205 178.536 176.300 0.051 0.000 0.994 43 D CA 1.125 55.141 54.000 0.027 0.000 0.830 43 D CB -0.192 40.623 40.800 0.025 0.000 0.959 43 D HN 0.409 nan 8.370 nan 0.000 0.452 44 K N -0.048 120.382 120.400 0.050 0.000 2.097 44 K HA -0.068 4.252 4.320 0.000 0.000 0.205 44 K C 2.307 178.939 176.600 0.053 0.000 1.050 44 K CA 0.554 56.875 56.287 0.056 0.000 0.938 44 K CB -0.143 32.389 32.500 0.053 0.000 0.718 44 K HN 0.173 nan 8.250 nan 0.000 0.442 45 C N 0.339 119.668 119.300 0.048 0.000 2.398 45 C HA -0.120 4.340 4.460 0.000 0.000 0.276 45 C C 2.656 177.672 174.990 0.044 0.000 1.222 45 C CA 0.574 59.617 59.018 0.042 0.000 1.746 45 C CB -0.678 27.084 27.740 0.036 0.000 2.039 45 C HN 0.261 nan 8.230 nan 0.000 0.470 46 V N 1.481 121.429 119.914 0.056 0.000 2.287 46 V HA -0.212 3.908 4.120 0.000 0.000 0.248 46 V C 2.559 178.738 176.094 0.141 0.000 1.053 46 V CA 2.143 64.503 62.300 0.100 0.000 1.027 46 V CB -0.732 31.157 31.823 0.109 0.000 0.646 46 V HN 0.590 nan 8.190 nan 0.000 0.447 47 E N 0.331 120.615 120.200 0.141 0.000 2.085 47 E HA -0.247 4.103 4.350 0.000 0.000 0.194 47 E C 2.302 178.894 176.600 -0.012 0.000 0.994 47 E CA 1.315 57.777 56.400 0.104 0.000 0.801 47 E CB -0.362 29.400 29.700 0.103 0.000 0.743 47 E HN 0.590 nan 8.360 nan 0.000 0.453 48 R N 0.239 120.745 120.500 0.009 0.000 2.115 48 R HA 0.064 4.404 4.340 0.000 0.000 0.226 48 R C 2.591 178.877 176.300 -0.023 0.000 1.100 48 R CA 0.621 56.717 56.100 -0.006 0.000 0.980 48 R CB -0.214 30.096 30.300 0.016 0.000 0.875 48 R HN 0.148 nan 8.270 nan 0.000 0.445 49 I N 1.186 121.748 120.570 -0.014 0.000 2.202 49 I HA -0.306 3.864 4.170 0.000 0.000 0.242 49 I C 2.516 178.596 176.117 -0.062 0.000 1.091 49 I CA 1.191 62.485 61.300 -0.010 0.000 1.368 49 I CB -0.399 37.619 38.000 0.030 0.000 1.058 49 I HN 0.289 nan 8.210 nan 0.000 0.410 50 N N 0.679 119.282 118.700 -0.162 0.000 2.084 50 N HA -0.261 4.479 4.740 0.000 0.000 0.190 50 N C 1.957 177.309 175.510 -0.264 0.000 1.030 50 N CA 1.359 54.207 53.050 -0.336 0.000 0.849 50 N CB -0.029 37.867 38.487 -0.985 0.000 1.012 50 N HN 0.313 nan 8.380 nan 0.000 0.423 51 E N 1.483 121.552 120.200 -0.219 0.000 2.051 51 E HA -0.203 4.147 4.350 0.000 0.000 0.192 51 E C 2.246 178.799 176.600 -0.079 0.000 0.991 51 E CA 1.445 57.765 56.400 -0.134 0.000 0.799 51 E CB -0.215 29.431 29.700 -0.088 0.000 0.748 51 E HN 0.624 nan 8.360 nan 0.000 0.449 52 M N -0.413 119.153 119.600 -0.057 0.000 2.156 52 M HA -0.068 4.412 4.480 0.000 0.000 0.264 52 M C 2.326 178.608 176.300 -0.030 0.000 1.067 52 M CA 1.620 56.901 55.300 -0.031 0.000 1.131 52 M CB -0.759 31.832 32.600 -0.014 0.000 1.368 52 M HN -0.042 nan 8.290 nan 0.000 0.416 53 V N 2.259 122.152 119.914 -0.035 0.000 2.407 53 V HA -0.252 3.868 4.120 0.000 0.000 0.248 53 V C 2.015 178.089 176.094 -0.033 0.000 1.055 53 V CA 2.450 64.734 62.300 -0.026 0.000 1.049 53 V CB -0.810 31.003 31.823 -0.016 0.000 0.662 53 V HN 0.589 nan 8.190 nan 0.000 0.455 54 N N 0.451 119.122 118.700 -0.050 0.000 2.120 54 N HA -0.128 4.612 4.740 0.000 0.000 0.188 54 N C 1.950 177.443 175.510 -0.028 0.000 1.024 54 N CA 1.667 54.693 53.050 -0.040 0.000 0.852 54 N CB -0.496 37.957 38.487 -0.057 0.000 1.003 54 N HN 0.525 nan 8.380 nan 0.000 0.424 55 R N 0.554 121.037 120.500 -0.028 0.000 2.105 55 R HA -0.020 4.320 4.340 0.000 0.000 0.239 55 R C 2.086 178.376 176.300 -0.016 0.000 1.135 55 R CA 1.310 57.399 56.100 -0.019 0.000 0.967 55 R CB -0.260 30.031 30.300 -0.016 0.000 0.861 55 R HN 0.205 nan 8.270 nan 0.000 0.442 56 A N 1.312 124.121 122.820 -0.018 0.000 1.898 56 A HA -0.163 4.157 4.320 0.000 0.000 0.216 56 A C 1.886 179.456 177.584 -0.023 0.000 1.181 56 A CA 1.236 53.262 52.037 -0.018 0.000 0.620 56 A CB -0.211 18.780 19.000 -0.016 0.000 0.819 56 A HN 0.193 nan 8.150 nan 0.000 0.442 57 K N -0.693 119.693 120.400 -0.023 0.000 2.063 57 K HA -0.140 4.180 4.320 0.000 0.000 0.208 57 K C 2.234 178.824 176.600 -0.017 0.000 1.048 57 K CA 1.322 57.594 56.287 -0.024 0.000 0.928 57 K CB -0.177 32.313 32.500 -0.017 0.000 0.713 57 K HN 0.236 nan 8.250 nan 0.000 0.442 58 R N 1.285 121.779 120.500 -0.011 0.000 2.092 58 R HA -0.065 4.275 4.340 0.000 0.000 0.231 58 R C 2.018 178.314 176.300 -0.006 0.000 1.119 58 R CA 1.245 57.343 56.100 -0.003 0.000 0.970 58 R CB -0.355 29.944 30.300 -0.002 0.000 0.864 58 R HN 0.256 nan 8.270 nan 0.000 0.440 59 K N 0.477 120.870 120.400 -0.012 0.000 2.057 59 K HA -0.030 4.290 4.320 0.000 0.000 0.207 59 K C 2.018 178.605 176.600 -0.022 0.000 1.049 59 K CA 1.462 57.742 56.287 -0.013 0.000 0.931 59 K CB -0.121 32.371 32.500 -0.013 0.000 0.714 59 K HN 0.124 nan 8.250 nan 0.000 0.440 60 A N 0.269 123.068 122.820 -0.035 0.000 2.066 60 A HA 0.078 4.398 4.320 0.000 0.000 0.218 60 A C 1.490 179.027 177.584 -0.079 0.000 1.157 60 A CA 1.190 53.190 52.037 -0.061 0.000 0.670 60 A CB -0.398 18.556 19.000 -0.076 0.000 0.804 60 A HN 0.450 nan 8.150 nan 0.000 0.453 61 G N -1.497 107.279 108.800 -0.039 0.000 2.132 61 G HA2 -0.170 3.790 3.960 0.000 0.000 0.228 61 G HA3 -0.170 3.790 3.960 0.000 0.000 0.228 61 G C 0.114 175.026 174.900 0.021 0.000 1.000 61 G CA 0.024 45.125 45.100 0.001 0.000 0.693 61 G HN 0.802 nan 8.290 nan 0.000 0.515 62 V N 1.221 121.127 119.914 -0.014 0.000 2.585 62 V HA 0.208 4.328 4.120 0.000 0.000 0.296 62 V C 0.942 177.116 176.094 0.134 0.000 1.035 62 V CA -0.278 62.038 62.300 0.027 0.000 1.084 62 V CB 0.839 32.651 31.823 -0.018 0.000 0.953 62 V HN 0.335 nan 8.190 nan 0.000 0.483 63 D N 5.901 126.450 120.400 0.248 0.000 2.400 63 D HA 0.185 4.825 4.640 0.000 0.000 0.238 63 D C -2.218 174.108 176.300 0.045 0.000 1.157 63 D CA -0.976 53.109 54.000 0.141 0.000 0.889 63 D CB 0.488 41.340 40.800 0.086 0.000 1.199 63 D HN 0.367 nan 8.370 nan 0.000 0.436 64 P HA 0.056 nan 4.420 nan 0.000 0.268 64 P C 0.168 177.411 177.300 -0.094 0.000 1.205 64 P CA -0.291 62.785 63.100 -0.041 0.000 0.771 64 P CB 0.467 32.135 31.700 -0.054 0.000 0.858 65 L N 0.261 121.409 121.223 -0.125 0.000 4.496 65 L HA -0.173 4.167 4.340 0.000 0.000 0.419 65 L C -0.141 176.675 176.870 -0.090 0.000 1.139 65 L CA 0.815 55.489 54.840 -0.277 0.000 0.975 65 L CB -2.484 39.185 42.059 -0.650 0.000 2.099 65 L HN 0.164 nan 8.230 nan 0.000 0.818 66 V N 1.880 121.795 119.914 0.002 0.000 2.383 66 V HA 0.456 4.576 4.120 0.000 0.000 0.275 66 V C -1.472 174.659 176.094 0.062 0.000 1.036 66 V CA -1.198 61.130 62.300 0.047 0.000 0.889 66 V CB 1.476 33.326 31.823 0.046 0.000 0.985 66 V HN 0.020 nan 8.190 nan 0.000 0.459 67 P HA 0.256 nan 4.420 nan 0.000 0.274 67 P C -0.259 177.017 177.300 -0.040 0.000 1.231 67 P CA -0.404 62.719 63.100 0.038 0.000 0.790 67 P CB 0.969 32.695 31.700 0.044 0.000 0.951 68 L N 1.723 122.899 121.223 -0.078 0.000 2.482 68 L HA 0.098 4.438 4.340 0.000 0.000 0.273 68 L C 2.316 179.073 176.870 -0.189 0.000 1.228 68 L CA -0.199 54.551 54.840 -0.149 0.000 0.827 68 L CB -0.082 41.889 42.059 -0.147 0.000 1.099 68 L HN 0.421 nan 8.230 nan 0.000 0.494 69 R N 0.906 121.231 120.500 -0.291 0.000 2.066 69 R HA 0.004 4.344 4.340 0.000 0.000 0.232 69 R C 0.420 176.618 176.300 -0.169 0.000 1.131 69 R CA 1.132 57.065 56.100 -0.278 0.000 0.955 69 R CB 0.129 30.122 30.300 -0.512 0.000 0.851 69 R HN 0.666 nan 8.270 nan 0.000 0.432 70 S N -1.761 113.850 115.700 -0.149 0.000 2.570 70 S HA 0.614 5.084 4.470 0.000 0.000 0.270 70 S C -2.300 172.274 174.600 -0.043 0.000 1.149 70 S CA -0.815 57.369 58.200 -0.027 0.000 0.837 70 S CB 1.092 64.420 63.200 0.214 0.000 1.124 70 S HN 0.105 nan 8.310 nan 0.000 0.465 71 L N 3.007 124.170 121.223 -0.100 0.000 2.446 71 L HA 0.760 5.100 4.340 0.000 0.000 0.268 71 L C -0.077 176.801 176.870 0.013 0.000 0.975 71 L CA 0.088 54.896 54.840 -0.055 0.000 0.848 71 L CB 1.170 43.154 42.059 -0.124 0.000 1.225 71 L HN 0.740 nan 8.230 nan 0.000 0.410 72 G N 5.912 114.735 108.800 0.039 0.000 2.350 72 G HA2 0.518 4.478 3.960 0.000 0.000 0.306 72 G HA3 0.518 4.478 3.960 0.000 0.000 0.306 72 G C -0.793 174.133 174.900 0.042 0.000 1.094 72 G CA -0.405 44.714 45.100 0.032 0.000 0.953 72 G HN 0.553 nan 8.290 nan 0.000 0.420 73 L N 2.534 123.784 121.223 0.046 0.000 2.264 73 L HA 0.279 4.619 4.340 0.000 0.000 0.287 73 L C 0.287 177.179 176.870 0.036 0.000 1.039 73 L CA -0.417 54.453 54.840 0.050 0.000 0.829 73 L CB 1.526 43.623 42.059 0.065 0.000 1.211 73 L HN 0.357 nan 8.230 nan 0.000 0.427 74 S N 5.433 121.156 115.700 0.038 0.000 2.921 74 S HA 0.510 4.980 4.470 0.000 0.000 0.244 74 S C -0.072 174.554 174.600 0.043 0.000 1.291 74 S CA -0.484 57.738 58.200 0.037 0.000 1.010 74 S CB -0.083 63.139 63.200 0.036 0.000 1.255 74 S HN 0.362 nan 8.310 nan 0.000 0.492 75 L N 1.180 122.431 121.223 0.047 0.000 2.330 75 L HA 0.505 4.845 4.340 0.000 0.000 0.271 75 L C 0.508 177.417 176.870 0.065 0.000 1.013 75 L CA -0.953 53.919 54.840 0.054 0.000 0.816 75 L CB 1.315 43.407 42.059 0.055 0.000 1.287 75 L HN 0.261 nan 8.230 nan 0.000 0.435 76 S N 1.208 116.949 115.700 0.068 0.000 2.575 76 S HA 0.173 4.643 4.470 0.000 0.000 0.295 76 S C 1.059 175.710 174.600 0.085 0.000 1.267 76 S CA 0.679 58.935 58.200 0.094 0.000 1.074 76 S CB 0.361 63.626 63.200 0.109 0.000 0.829 76 S HN 1.073 nan 8.310 nan 0.000 0.497 77 G N 2.858 111.780 108.800 0.204 0.000 2.153 77 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 77 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 77 G C 0.820 175.849 174.900 0.214 0.000 0.994 77 G CA 0.228 45.507 45.100 0.298 0.000 0.698 77 G HN 1.090 nan 8.290 nan 0.000 0.521 78 G N 0.614 109.494 108.800 0.133 0.000 2.679 78 G HA2 0.133 4.093 3.960 0.000 0.000 0.212 78 G HA3 0.133 4.093 3.960 0.000 0.000 0.212 78 G C 1.214 176.152 174.900 0.064 0.000 1.137 78 G CA 1.412 46.557 45.100 0.075 0.000 0.787 78 G HN 0.723 nan 8.290 nan 0.000 0.534 79 D N -0.521 119.945 120.400 0.109 0.000 2.355 79 D HA -0.038 4.602 4.640 0.000 0.000 0.218 79 D C 1.130 177.498 176.300 0.113 0.000 1.004 79 D CA -0.047 54.013 54.000 0.101 0.000 0.880 79 D CB -0.300 40.566 40.800 0.109 0.000 0.911 79 D HN 0.268 nan 8.370 nan 0.000 0.528 80 Q N 1.320 121.196 119.800 0.126 0.000 2.281 80 Q HA -0.020 4.320 4.340 0.000 0.000 0.267 80 Q C 1.084 177.070 176.000 -0.024 0.000 1.053 80 Q CA -0.162 55.693 55.803 0.086 0.000 0.905 80 Q CB 0.975 29.739 28.738 0.044 0.000 1.195 80 Q HN 0.184 nan 8.270 nan 0.000 0.398 81 E N 4.017 124.222 120.200 0.009 0.000 2.077 81 E HA -0.246 4.104 4.350 0.000 0.000 0.193 81 E C 0.455 177.021 176.600 -0.056 0.000 0.989 81 E CA 1.502 57.893 56.400 -0.014 0.000 0.800 81 E CB -0.128 29.580 29.700 0.013 0.000 0.746 81 E HN 0.602 nan 8.360 nan 0.000 0.452 82 D N 1.583 121.945 120.400 -0.063 0.000 2.084 82 D HA -0.065 4.575 4.640 0.000 0.000 0.194 82 D C 2.004 178.203 176.300 -0.169 0.000 0.990 82 D CA 2.224 56.170 54.000 -0.090 0.000 0.826 82 D CB -0.446 40.313 40.800 -0.068 0.000 0.971 82 D HN 0.339 nan 8.370 nan 0.000 0.453 83 A N 0.950 123.596 122.820 -0.290 0.000 1.883 83 A HA -0.099 4.221 4.320 0.000 0.000 0.217 83 A C 2.402 179.791 177.584 -0.325 0.000 1.186 83 A CA 2.382 54.136 52.037 -0.472 0.000 0.624 83 A CB -1.188 17.144 19.000 -1.114 0.000 0.822 83 A HN 0.319 nan 8.150 nan 0.000 0.444 84 G N -0.839 107.820 108.800 -0.234 0.000 2.418 84 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 84 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 84 G C 1.755 176.581 174.900 -0.123 0.000 1.158 84 G CA 1.080 46.092 45.100 -0.148 0.000 0.771 84 G HN 0.568 nan 8.290 nan 0.000 0.545 85 R N -0.001 120.434 120.500 -0.108 0.000 2.066 85 R HA 0.052 4.392 4.340 0.000 0.000 0.232 85 R C 2.600 178.838 176.300 -0.104 0.000 1.131 85 R CA 1.163 57.212 56.100 -0.085 0.000 0.955 85 R CB -0.343 29.920 30.300 -0.062 0.000 0.851 85 R HN 0.408 nan 8.270 nan 0.000 0.432 86 I N 1.068 121.567 120.570 -0.118 0.000 2.226 86 I HA -0.322 3.848 4.170 0.000 0.000 0.245 86 I C 2.273 178.310 176.117 -0.132 0.000 1.100 86 I CA 1.185 62.414 61.300 -0.118 0.000 1.374 86 I CB -0.206 37.720 38.000 -0.124 0.000 1.057 86 I HN 0.240 nan 8.210 nan 0.000 0.413 87 L N 0.060 121.191 121.223 -0.153 0.000 2.012 87 L HA -0.257 4.083 4.340 0.000 0.000 0.210 87 L C 2.506 179.253 176.870 -0.206 0.000 1.073 87 L CA 1.209 55.959 54.840 -0.151 0.000 0.748 87 L CB -0.503 41.471 42.059 -0.142 0.000 0.891 87 L HN 0.230 nan 8.230 nan 0.000 0.431 88 I N -0.157 120.274 120.570 -0.232 0.000 2.202 88 I HA -0.236 3.934 4.170 0.000 0.000 0.242 88 I C 2.473 178.419 176.117 -0.284 0.000 1.091 88 I CA 1.382 62.469 61.300 -0.356 0.000 1.368 88 I CB -1.231 36.637 38.000 -0.221 0.000 1.058 88 I HN 0.317 nan 8.210 nan 0.000 0.410 89 E N 0.532 120.632 120.200 -0.167 0.000 2.070 89 E HA -0.242 4.108 4.350 0.000 0.000 0.197 89 E C 2.078 178.600 176.600 -0.131 0.000 1.004 89 E CA 1.370 57.697 56.400 -0.122 0.000 0.805 89 E CB -0.033 29.613 29.700 -0.091 0.000 0.744 89 E HN 0.445 nan 8.360 nan 0.000 0.451 90 E N 0.518 120.638 120.200 -0.133 0.000 2.072 90 E HA -0.139 4.211 4.350 0.000 0.000 0.191 90 E C 2.321 178.854 176.600 -0.111 0.000 0.985 90 E CA 0.650 56.980 56.400 -0.116 0.000 0.801 90 E CB -0.218 29.430 29.700 -0.086 0.000 0.750 90 E HN 0.296 nan 8.360 nan 0.000 0.452 91 L N 0.603 121.753 121.223 -0.121 0.000 2.046 91 L HA -0.176 4.164 4.340 0.000 0.000 0.208 91 L C 2.702 179.558 176.870 -0.023 0.000 1.077 91 L CA 1.268 56.087 54.840 -0.034 0.000 0.747 91 L CB -0.330 41.574 42.059 -0.259 0.000 0.896 91 L HN 0.031 nan 8.230 nan 0.000 0.432 92 R N -0.269 120.157 120.500 -0.123 0.000 2.081 92 R HA -0.194 4.146 4.340 0.000 0.000 0.235 92 R C 1.910 178.170 176.300 -0.066 0.000 1.131 92 R CA 1.914 57.997 56.100 -0.028 0.000 0.960 92 R CB -0.503 29.781 30.300 -0.027 0.000 0.856 92 R HN 0.380 nan 8.270 nan 0.000 0.436 93 D N 0.327 120.662 120.400 -0.109 0.000 2.077 93 D HA -0.112 4.528 4.640 0.000 0.000 0.196 93 D C 1.965 178.139 176.300 -0.210 0.000 0.986 93 D CA 1.315 55.234 54.000 -0.136 0.000 0.829 93 D CB 0.182 40.904 40.800 -0.130 0.000 0.983 93 D HN 0.043 nan 8.370 nan 0.000 0.453 94 R N -1.390 118.909 120.500 -0.334 0.000 2.093 94 R HA 0.050 4.390 4.340 0.000 0.000 0.224 94 R C 0.200 175.995 176.300 -0.841 0.000 1.101 94 R CA 0.590 56.279 56.100 -0.685 0.000 0.979 94 R CB 0.096 29.784 30.300 -1.020 0.000 0.877 94 R HN 0.196 nan 8.270 nan 0.000 0.441 95 F N 0.755 120.704 119.950 -0.001 0.000 2.531 95 F HA 0.314 4.841 4.527 0.000 0.000 0.333 95 F C -1.783 174.023 175.800 0.010 0.000 1.292 95 F CA -2.753 55.267 58.000 0.033 0.000 1.184 95 F CB 1.482 40.520 39.000 0.063 0.000 1.426 95 F HN -0.146 nan 8.300 nan 0.000 0.559 96 P HA -0.127 nan 4.420 nan 0.000 0.230 96 P C 0.630 177.781 177.300 -0.249 0.000 1.158 96 P CA 1.291 64.287 63.100 -0.174 0.000 0.769 96 P CB 0.033 31.508 31.700 -0.375 0.000 0.807 97 Y N -1.286 119.091 120.300 0.129 0.000 2.468 97 Y HA 0.143 4.693 4.550 0.000 0.000 0.268 97 Y C 2.108 178.055 175.900 0.079 0.000 1.177 97 Y CA -0.323 57.829 58.100 0.088 0.000 1.265 97 Y CB -0.596 37.907 38.460 0.071 0.000 1.103 97 Y HN -0.141 nan 8.280 nan 0.000 0.522 98 L N -0.979 120.376 121.223 0.219 0.000 2.023 98 L HA 0.081 4.421 4.340 0.000 0.000 0.205 98 L C 0.739 177.641 176.870 0.053 0.000 1.073 98 L CA 1.358 56.291 54.840 0.156 0.000 0.745 98 L CB -0.096 42.095 42.059 0.220 0.000 0.900 98 L HN 0.059 nan 8.230 nan 0.000 0.435 99 S N -2.279 113.420 115.700 -0.002 0.000 2.537 99 S HA 0.290 4.760 4.470 0.000 0.000 0.270 99 S C 0.328 174.813 174.600 -0.191 0.000 1.142 99 S CA -0.592 57.480 58.200 -0.213 0.000 0.870 99 S CB 1.168 64.026 63.200 -0.570 0.000 1.112 99 S HN 0.331 nan 8.310 nan 0.000 0.466 100 E N 1.150 121.256 120.200 -0.156 0.000 2.112 100 E HA 0.105 4.455 4.350 0.000 0.000 0.190 100 E C -0.006 176.554 176.600 -0.067 0.000 0.979 100 E CA 0.543 56.900 56.400 -0.071 0.000 0.814 100 E CB 0.197 29.868 29.700 -0.048 0.000 0.762 100 E HN 0.415 nan 8.360 nan 0.000 0.460 101 S N -0.924 114.668 115.700 -0.180 0.000 2.570 101 S HA 0.557 5.027 4.470 0.000 0.000 0.286 101 S C -1.291 173.132 174.600 -0.295 0.000 1.099 101 S CA -0.702 57.463 58.200 -0.059 0.000 0.913 101 S CB 1.165 64.421 63.200 0.093 0.000 1.085 101 S HN 0.068 nan 8.310 nan 0.000 0.480 102 Y N 0.767 121.109 120.300 0.070 0.000 2.524 102 Y HA 0.708 5.258 4.550 0.000 0.000 0.347 102 Y C -0.818 174.942 175.900 -0.233 0.000 1.005 102 Y CA -0.987 57.096 58.100 -0.028 0.000 1.025 102 Y CB 1.575 40.023 38.460 -0.019 0.000 1.275 102 Y HN 0.507 nan 8.280 nan 0.000 0.460 103 L N 4.350 125.500 121.223 -0.121 0.000 2.381 103 L HA 0.650 4.990 4.340 0.000 0.000 0.274 103 L C -1.759 175.063 176.870 -0.079 0.000 0.988 103 L CA -0.587 54.076 54.840 -0.295 0.000 0.824 103 L CB 1.048 42.874 42.059 -0.387 0.000 1.263 103 L HN 0.453 nan 8.230 nan 0.000 0.410 104 I N 4.297 124.829 120.570 -0.064 0.000 2.336 104 I HA 0.547 4.717 4.170 0.000 0.000 0.292 104 I C 0.358 176.465 176.117 -0.016 0.000 0.991 104 I CA -0.082 61.204 61.300 -0.023 0.000 1.227 104 I CB 1.073 39.054 38.000 -0.032 0.000 1.366 104 I HN 0.715 nan 8.210 nan 0.000 0.466 105 T N 3.791 118.347 114.554 0.004 0.000 2.654 105 T HA 0.528 4.878 4.350 0.000 0.000 0.289 105 T C -0.258 174.461 174.700 0.031 0.000 1.062 105 T CA -0.257 61.853 62.100 0.016 0.000 1.041 105 T CB 1.590 70.466 68.868 0.013 0.000 1.417 105 T HN 0.723 nan 8.240 nan 0.000 0.510 106 T N 0.228 114.804 114.554 0.036 0.000 2.899 106 T HA 0.313 4.663 4.350 0.000 0.000 0.284 106 T C 1.059 175.782 174.700 0.038 0.000 1.004 106 T CA 0.040 62.167 62.100 0.044 0.000 1.043 106 T CB 0.728 69.620 68.868 0.040 0.000 1.013 106 T HN 0.682 nan 8.240 nan 0.000 0.518 107 D N 1.861 122.287 120.400 0.044 0.000 2.123 107 D HA -0.182 4.458 4.640 0.000 0.000 0.196 107 D C 2.190 178.510 176.300 0.033 0.000 0.992 107 D CA 1.636 55.661 54.000 0.041 0.000 0.833 107 D CB -1.105 39.723 40.800 0.048 0.000 0.954 107 D HN 0.689 nan 8.370 nan 0.000 0.455 108 A N 1.302 124.138 122.820 0.026 0.000 1.883 108 A HA 0.048 4.368 4.320 0.000 0.000 0.217 108 A C 2.505 180.098 177.584 0.014 0.000 1.186 108 A CA 2.801 54.847 52.037 0.016 0.000 0.624 108 A CB -1.111 17.890 19.000 0.003 0.000 0.822 108 A HN 0.393 nan 8.150 nan 0.000 0.444 109 A N -0.562 122.267 122.820 0.015 0.000 1.908 109 A HA 0.089 4.409 4.320 0.000 0.000 0.218 109 A C 2.417 180.014 177.584 0.021 0.000 1.181 109 A CA 2.030 54.076 52.037 0.014 0.000 0.627 109 A CB -1.396 17.614 19.000 0.017 0.000 0.818 109 A HN 0.761 nan 8.150 nan 0.000 0.445 110 G N -0.790 108.026 108.800 0.028 0.000 2.418 110 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 110 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 110 G C 1.818 176.741 174.900 0.038 0.000 1.158 110 G CA 1.291 46.412 45.100 0.034 0.000 0.771 110 G HN 0.494 nan 8.290 nan 0.000 0.545 111 S N 0.670 116.389 115.700 0.033 0.000 2.353 111 S HA -0.087 4.383 4.470 0.000 0.000 0.222 111 S C 2.280 176.896 174.600 0.027 0.000 1.035 111 S CA 1.096 59.314 58.200 0.031 0.000 1.025 111 S CB -0.285 62.929 63.200 0.025 0.000 0.902 111 S HN 0.374 nan 8.310 nan 0.000 0.440 112 I N 1.854 122.431 120.570 0.013 0.000 2.163 112 I HA -0.251 3.919 4.170 0.000 0.000 0.243 112 I C 2.668 178.791 176.117 0.011 0.000 1.085 112 I CA 1.252 62.550 61.300 -0.004 0.000 1.347 112 I CB -0.496 37.492 38.000 -0.020 0.000 1.044 112 I HN 0.281 nan 8.210 nan 0.000 0.408 113 A N 0.037 122.877 122.820 0.033 0.000 2.070 113 A HA -0.176 4.144 4.320 0.000 0.000 0.220 113 A C 2.294 179.975 177.584 0.162 0.000 1.159 113 A CA 2.168 54.249 52.037 0.073 0.000 0.656 113 A CB -0.931 18.106 19.000 0.061 0.000 0.800 113 A HN 0.439 nan 8.150 nan 0.000 0.453 114 T N -0.325 114.304 114.554 0.126 0.000 2.857 114 T HA 0.126 4.476 4.350 0.000 0.000 0.266 114 T C 2.069 176.913 174.700 0.240 0.000 1.048 114 T CA 1.344 63.535 62.100 0.151 0.000 1.139 114 T CB -0.149 68.776 68.868 0.096 0.000 0.874 114 T HN 0.566 nan 8.240 nan 0.000 0.455 115 A N 0.059 122.977 122.820 0.163 0.000 1.997 115 A HA 0.393 4.713 4.320 0.000 0.000 0.212 115 A C 1.288 178.888 177.584 0.026 0.000 1.178 115 A CA 0.608 52.722 52.037 0.128 0.000 0.698 115 A CB 0.300 19.318 19.000 0.030 0.000 0.842 115 A HN 0.400 nan 8.150 nan 0.000 0.458 116 T N -1.963 112.491 114.554 -0.167 0.000 2.885 116 T HA 0.474 4.824 4.350 0.000 0.000 0.322 116 T C -2.841 171.524 174.700 -0.557 0.000 1.387 116 T CA -0.676 61.090 62.100 -0.557 0.000 1.041 116 T CB 2.055 70.748 68.868 -0.293 0.000 1.287 116 T HN -0.069 nan 8.240 nan 0.000 0.491 117 P HA 0.357 nan 4.420 nan 0.000 0.261 117 P C 0.055 177.235 177.300 -0.201 0.000 1.268 117 P CA 0.230 63.130 63.100 -0.333 0.000 0.833 117 P CB 0.446 31.976 31.700 -0.284 0.000 1.231 118 D N 0.069 120.340 120.400 -0.214 0.000 2.440 118 D HA 0.311 4.951 4.640 0.000 0.000 0.216 118 D C 0.876 177.109 176.300 -0.112 0.000 1.150 118 D CA 0.389 54.306 54.000 -0.139 0.000 0.832 118 D CB 0.922 41.640 40.800 -0.137 0.000 0.992 118 D HN 0.141 nan 8.370 nan 0.000 0.502 119 G N -0.368 108.364 108.800 -0.112 0.000 2.650 119 G HA2 0.348 4.308 3.960 0.000 0.000 0.686 119 G HA3 0.348 4.308 3.960 0.000 0.000 0.686 119 G C -0.112 174.726 174.900 -0.105 0.000 1.205 119 G CA -0.617 44.427 45.100 -0.094 0.000 0.781 119 G HN 0.506 nan 8.290 nan 0.000 0.648 120 G N -1.593 107.149 108.800 -0.097 0.000 2.342 120 G HA2 0.753 4.713 3.960 0.000 0.000 0.297 120 G HA3 0.753 4.713 3.960 0.000 0.000 0.297 120 G C -1.504 173.340 174.900 -0.094 0.000 1.313 120 G CA 0.380 45.418 45.100 -0.103 0.000 0.830 120 G HN 1.767 nan 8.290 nan 0.000 0.506 121 V N -0.192 119.667 119.914 -0.091 0.000 2.588 121 V HA 0.738 4.858 4.120 0.000 0.000 0.304 121 V C -0.466 175.597 176.094 -0.052 0.000 1.042 121 V CA -0.830 61.426 62.300 -0.074 0.000 0.877 121 V CB 1.383 33.151 31.823 -0.090 0.000 0.996 121 V HN 0.919 nan 8.190 nan 0.000 0.425 122 V N 6.337 126.233 119.914 -0.029 0.000 2.680 122 V HA 0.719 4.839 4.120 0.000 0.000 0.309 122 V C -1.316 174.791 176.094 0.023 0.000 1.052 122 V CA -0.669 61.621 62.300 -0.016 0.000 0.908 122 V CB 1.879 33.697 31.823 -0.009 0.000 1.001 122 V HN 0.730 nan 8.190 nan 0.000 0.431 123 L N 7.670 128.922 121.223 0.050 0.000 2.345 123 L HA 0.621 4.961 4.340 0.000 0.000 0.274 123 L C -0.586 176.440 176.870 0.260 0.000 0.999 123 L CA 0.047 54.980 54.840 0.155 0.000 0.849 123 L CB 1.228 43.440 42.059 0.254 0.000 1.220 123 L HN 0.600 nan 8.230 nan 0.000 0.422 124 I N 3.307 123.985 120.570 0.179 0.000 2.342 124 I HA 0.346 4.516 4.170 0.000 0.000 0.291 124 I C 0.194 176.400 176.117 0.147 0.000 1.010 124 I CA -0.155 61.261 61.300 0.193 0.000 1.308 124 I CB 1.410 39.465 38.000 0.092 0.000 1.400 124 I HN 0.609 nan 8.210 nan 0.000 0.488 125 S N 4.511 120.315 115.700 0.173 0.000 2.746 125 S HA 0.708 5.178 4.470 0.000 0.000 0.273 125 S C -0.139 174.443 174.600 -0.029 0.000 1.172 125 S CA -0.416 57.743 58.200 -0.067 0.000 1.116 125 S CB 0.703 63.681 63.200 -0.370 0.000 1.057 125 S HN 0.867 nan 8.310 nan 0.000 0.483 126 G N 1.748 110.562 108.800 0.023 0.000 3.356 126 G HA2 0.311 4.271 3.960 0.000 0.000 0.178 126 G HA3 0.311 4.271 3.960 0.000 0.000 0.178 126 G C 1.158 176.098 174.900 0.067 0.000 1.130 126 G CA 0.339 45.469 45.100 0.050 0.000 0.800 126 G HN 0.701 nan 8.290 nan 0.000 0.669 127 T N -1.611 112.999 114.554 0.093 0.000 2.833 127 T HA 0.265 4.615 4.350 0.000 0.000 0.269 127 T C 1.226 176.028 174.700 0.170 0.000 1.054 127 T CA 1.505 63.691 62.100 0.143 0.000 1.135 127 T CB -0.364 68.584 68.868 0.134 0.000 0.869 127 T HN 0.865 nan 8.240 nan 0.000 0.466 128 G N 0.284 109.152 108.800 0.113 0.000 3.013 128 G HA2 0.599 4.559 3.960 0.000 0.000 0.278 128 G HA3 0.599 4.559 3.960 0.000 0.000 0.278 128 G C -0.935 173.990 174.900 0.042 0.000 1.353 128 G CA -0.397 44.761 45.100 0.096 0.000 1.043 128 G HN 0.668 nan 8.290 nan 0.000 0.523 129 S N -0.956 114.748 115.700 0.006 0.000 2.632 129 S HA 0.804 5.274 4.470 0.000 0.000 0.289 129 S C -1.079 173.487 174.600 -0.056 0.000 1.115 129 S CA -0.896 57.267 58.200 -0.061 0.000 0.889 129 S CB 2.503 65.594 63.200 -0.181 0.000 1.116 129 S HN 0.839 nan 8.310 nan 0.000 0.486 130 N N -0.703 117.958 118.700 -0.065 0.000 2.846 130 N HA 0.297 5.037 4.740 0.000 0.000 0.248 130 N C -2.204 173.313 175.510 0.011 0.000 1.097 130 N CA -0.324 52.703 53.050 -0.038 0.000 1.013 130 N CB 1.712 40.166 38.487 -0.055 0.000 1.686 130 N HN 0.942 nan 8.380 nan 0.000 0.520 131 C N 4.185 123.523 119.300 0.062 0.000 2.364 131 C HA 0.756 5.216 4.460 0.000 0.000 0.324 131 C C -1.112 173.883 174.990 0.009 0.000 1.234 131 C CA -0.449 58.612 59.018 0.072 0.000 1.417 131 C CB -0.143 27.698 27.740 0.169 0.000 2.101 131 C HN 0.564 nan 8.230 nan 0.000 0.466 132 R N 4.219 124.715 120.500 -0.006 0.000 2.686 132 R HA 0.670 5.010 4.340 0.000 0.000 0.286 132 R C -1.356 174.926 176.300 -0.030 0.000 0.969 132 R CA -0.737 55.348 56.100 -0.026 0.000 0.898 132 R CB 1.892 32.175 30.300 -0.029 0.000 1.183 132 R HN 0.729 nan 8.270 nan 0.000 0.456 133 L N 2.932 124.132 121.223 -0.038 0.000 2.346 133 L HA 0.633 4.973 4.340 0.000 0.000 0.276 133 L C -1.055 175.789 176.870 -0.044 0.000 1.006 133 L CA -0.307 54.501 54.840 -0.052 0.000 0.817 133 L CB 1.383 43.406 42.059 -0.061 0.000 1.272 133 L HN 0.587 nan 8.230 nan 0.000 0.421 134 I N 4.599 125.138 120.570 -0.051 0.000 2.410 134 I HA 0.375 4.545 4.170 0.000 0.000 0.286 134 I C -0.242 175.841 176.117 -0.057 0.000 1.009 134 I CA -0.488 60.786 61.300 -0.043 0.000 1.111 134 I CB 1.585 39.563 38.000 -0.036 0.000 1.262 134 I HN 0.699 nan 8.210 nan 0.000 0.443 135 N N 7.020 125.691 118.700 -0.049 0.000 2.424 135 N HA 0.194 4.934 4.740 0.000 0.000 0.257 135 N C -1.725 173.756 175.510 -0.049 0.000 1.250 135 N CA -1.107 51.910 53.050 -0.055 0.000 0.946 135 N CB 0.790 39.252 38.487 -0.042 0.000 1.175 135 N HN 0.313 nan 8.380 nan 0.000 0.477 136 P HA -0.204 nan 4.420 nan 0.000 0.217 136 P C 0.406 177.687 177.300 -0.032 0.000 1.151 136 P CA 1.291 64.364 63.100 -0.045 0.000 0.849 136 P CB 0.045 31.721 31.700 -0.041 0.000 0.787 137 D N -1.936 118.449 120.400 -0.024 0.000 2.349 137 D HA 0.043 4.683 4.640 0.000 0.000 0.224 137 D C 1.403 177.695 176.300 -0.013 0.000 1.029 137 D CA 0.751 54.742 54.000 -0.015 0.000 0.879 137 D CB -0.867 39.927 40.800 -0.010 0.000 0.906 137 D HN 0.253 nan 8.370 nan 0.000 0.528 138 G N 0.383 109.173 108.800 -0.017 0.000 2.176 138 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 138 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 138 G C 0.393 175.289 174.900 -0.008 0.000 0.979 138 G CA 0.445 45.538 45.100 -0.012 0.000 0.641 138 G HN 0.823 nan 8.290 nan 0.000 0.530 139 S N 0.030 115.724 115.700 -0.009 0.000 2.568 139 S HA 0.572 5.042 4.470 0.000 0.000 0.282 139 S C -0.023 174.571 174.600 -0.011 0.000 1.338 139 S CA 0.239 58.436 58.200 -0.006 0.000 1.045 139 S CB 1.830 65.027 63.200 -0.004 0.000 0.873 139 S HN 0.539 nan 8.310 nan 0.000 0.516 140 E N 0.436 120.633 120.200 -0.005 0.000 2.312 140 E HA 0.698 5.048 4.350 0.000 0.000 0.267 140 E C -0.923 175.674 176.600 -0.005 0.000 0.894 140 E CA -0.845 55.550 56.400 -0.008 0.000 0.773 140 E CB 2.226 31.925 29.700 -0.001 0.000 1.241 140 E HN 0.604 nan 8.360 nan 0.000 0.432 141 S N -0.305 115.388 115.700 -0.013 0.000 2.588 141 S HA 0.833 5.303 4.470 0.000 0.000 0.269 141 S C -1.301 173.286 174.600 -0.021 0.000 1.157 141 S CA -0.243 57.951 58.200 -0.009 0.000 0.824 141 S CB 1.867 65.061 63.200 -0.011 0.000 1.126 141 S HN 0.677 nan 8.310 nan 0.000 0.464 142 G N -0.079 108.708 108.800 -0.022 0.000 2.660 142 G HA2 0.611 4.571 3.960 0.000 0.000 0.290 142 G HA3 0.611 4.571 3.960 0.000 0.000 0.290 142 G C -1.657 173.215 174.900 -0.046 0.000 1.432 142 G CA -0.275 44.797 45.100 -0.047 0.000 0.807 142 G HN 1.049 nan 8.290 nan 0.000 0.485 143 C N 0.296 119.557 119.300 -0.066 0.000 2.535 143 C HA 0.925 5.385 4.460 0.000 0.000 0.319 143 C C 0.982 175.890 174.990 -0.136 0.000 1.171 143 C CA 1.466 60.423 59.018 -0.103 0.000 1.394 143 C CB 0.307 27.956 27.740 -0.153 0.000 1.990 143 C HN 2.700 nan 8.230 nan 0.000 0.466 144 G N 3.511 112.177 108.800 -0.223 0.000 2.553 144 G HA2 0.358 4.318 3.960 0.000 0.000 0.242 144 G HA3 0.358 4.318 3.960 0.000 0.000 0.242 144 G C 0.905 175.343 174.900 -0.770 0.000 1.277 144 G CA 0.846 45.782 45.100 -0.273 0.000 0.910 144 G HN 2.771 nan 8.290 nan 0.000 0.576 145 G N -2.307 106.243 108.800 -0.417 0.000 2.137 145 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 145 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 145 G C 0.770 175.409 174.900 -0.435 0.000 1.002 145 G CA 1.204 46.048 45.100 -0.427 0.000 0.702 145 G HN 1.432 nan 8.290 nan 0.000 0.515 146 W N 0.393 121.655 121.300 -0.063 0.000 3.278 146 W HA 0.458 5.118 4.660 0.000 0.000 0.308 146 W C 1.597 177.976 176.519 -0.232 0.000 1.253 146 W CA 0.350 57.599 57.345 -0.160 0.000 1.759 146 W CB 0.489 29.869 29.460 -0.133 0.000 1.093 146 W HN 1.115 nan 8.180 nan 0.000 0.648 147 G N 1.162 109.966 108.800 0.006 0.000 2.796 147 G HA2 -0.330 3.630 3.960 0.000 0.000 0.571 147 G HA3 -0.330 3.630 3.960 0.000 0.000 0.571 147 G C 0.496 175.342 174.900 -0.090 0.000 1.370 147 G CA -0.107 44.953 45.100 -0.067 0.000 0.856 147 G HN 0.474 nan 8.290 nan 0.000 0.538 148 H N -0.596 118.341 119.070 -0.221 0.000 2.524 148 H HA 0.092 4.648 4.556 0.000 0.000 0.282 148 H C 2.159 177.336 175.328 -0.252 0.000 1.016 148 H CA 1.467 57.270 56.048 -0.408 0.000 1.270 148 H CB -0.103 29.055 29.762 -1.007 0.000 1.394 148 H HN 0.382 nan 8.280 nan 0.000 0.568 149 M N -0.077 119.142 119.600 -0.635 0.000 2.595 149 M HA 0.078 4.558 4.480 0.000 0.000 0.248 149 M C 0.817 176.984 176.300 -0.223 0.000 1.119 149 M CA 0.491 55.519 55.300 -0.453 0.000 1.079 149 M CB -0.063 32.242 32.600 -0.493 0.000 1.472 149 M HN 0.364 nan 8.290 nan 0.000 0.501 150 M N -1.251 118.266 119.600 -0.138 0.000 2.722 150 M HA 0.349 4.829 4.480 0.000 0.000 0.451 150 M C 0.145 176.475 176.300 0.049 0.000 1.225 150 M CA 0.161 55.418 55.300 -0.071 0.000 0.874 150 M CB 0.602 33.119 32.600 -0.138 0.000 1.736 150 M HN 0.154 nan 8.290 nan 0.000 0.584 151 G N -1.114 107.746 108.800 0.099 0.000 2.528 151 G HA2 0.186 4.146 3.960 0.000 0.000 0.078 151 G HA3 0.186 4.146 3.960 0.000 0.000 0.078 151 G C -0.956 174.059 174.900 0.192 0.000 1.008 151 G CA 0.032 45.236 45.100 0.173 0.000 1.309 151 G HN -0.052 nan 8.290 nan 0.000 0.564 152 D N 1.102 121.592 120.400 0.150 0.000 2.837 152 D HA -0.104 4.536 4.640 0.000 0.000 0.230 152 D C 0.234 176.561 176.300 0.046 0.000 1.152 152 D CA 1.584 55.660 54.000 0.127 0.000 0.736 152 D CB -0.793 40.123 40.800 0.194 0.000 1.084 152 D HN 0.531 nan 8.370 nan 0.000 0.429 153 E N -0.399 119.726 120.200 -0.125 0.000 2.414 153 E HA 0.400 4.750 4.350 0.000 0.000 0.263 153 E C 1.679 177.861 176.600 -0.697 0.000 1.000 153 E CA 0.976 56.936 56.400 -0.734 0.000 0.914 153 E CB 0.386 29.755 29.700 -0.551 0.000 0.948 153 E HN 0.281 nan 8.360 nan 0.000 0.444 154 G N 2.170 110.364 108.800 -1.010 0.000 2.176 154 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 154 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 154 G C 0.449 175.192 174.900 -0.262 0.000 0.979 154 G CA 0.397 45.156 45.100 -0.568 0.000 0.641 154 G HN 0.735 nan 8.290 nan 0.000 0.530 155 S N -0.340 115.313 115.700 -0.077 0.000 2.681 155 S HA 0.793 5.263 4.470 0.000 0.000 0.270 155 S C 1.783 176.442 174.600 0.098 0.000 1.209 155 S CA 0.419 58.633 58.200 0.024 0.000 0.988 155 S CB 1.674 64.947 63.200 0.121 0.000 1.006 155 S HN 1.614 nan 8.310 nan 0.000 0.558 156 A N 0.149 123.019 122.820 0.084 0.000 1.930 156 A HA -0.011 4.309 4.320 0.000 0.000 0.217 156 A C 1.950 179.630 177.584 0.160 0.000 1.175 156 A CA 1.549 53.630 52.037 0.073 0.000 0.627 156 A CB -1.444 17.597 19.000 0.069 0.000 0.815 156 A HN 0.999 nan 8.150 nan 0.000 0.443 157 Y N -1.458 118.955 120.300 0.188 0.000 2.145 157 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 157 Y C 2.165 178.280 175.900 0.358 0.000 1.145 157 Y CA 2.078 60.362 58.100 0.307 0.000 1.148 157 Y CB -0.494 38.138 38.460 0.286 0.000 0.981 157 Y HN 0.511 nan 8.280 nan 0.000 0.507 158 W N 0.683 122.093 121.300 0.183 0.000 2.381 158 W HA -0.190 4.470 4.660 0.000 0.000 0.301 158 W C 2.026 178.546 176.519 0.002 0.000 1.205 158 W CA 2.392 59.802 57.345 0.109 0.000 1.285 158 W CB -0.437 29.082 29.460 0.098 0.000 1.133 158 W HN 0.101 nan 8.180 nan 0.000 0.521 159 I N 0.712 121.375 120.570 0.155 0.000 2.127 159 I HA -0.363 3.807 4.170 0.000 0.000 0.241 159 I C 2.652 178.653 176.117 -0.193 0.000 1.075 159 I CA 1.716 62.934 61.300 -0.136 0.000 1.334 159 I CB -1.145 36.688 38.000 -0.278 0.000 1.040 159 I HN 0.088 nan 8.210 nan 0.000 0.405 160 A N -0.123 122.624 122.820 -0.122 0.000 1.883 160 A HA -0.308 4.012 4.320 0.000 0.000 0.217 160 A C 2.368 179.972 177.584 0.032 0.000 1.186 160 A CA 2.011 54.004 52.037 -0.072 0.000 0.624 160 A CB -1.090 17.827 19.000 -0.138 0.000 0.822 160 A HN 0.551 nan 8.150 nan 0.000 0.444 161 H N -0.735 118.280 119.070 -0.091 0.000 2.357 161 H HA -0.078 4.478 4.556 0.000 0.000 0.301 161 H C 2.058 177.272 175.328 -0.190 0.000 1.082 161 H CA 1.719 57.720 56.048 -0.078 0.000 1.342 161 H CB -0.034 29.534 29.762 -0.324 0.000 1.389 161 H HN 0.452 nan 8.280 nan 0.000 0.511 162 Q N 0.429 120.053 119.800 -0.293 0.000 2.096 162 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 162 Q C 2.503 178.388 176.000 -0.191 0.000 0.982 162 Q CA 1.215 56.798 55.803 -0.366 0.000 0.850 162 Q CB -0.529 27.785 28.738 -0.706 0.000 0.901 162 Q HN 0.531 nan 8.270 nan 0.000 0.422 163 A N 0.491 123.240 122.820 -0.118 0.000 1.865 163 A HA -0.155 4.165 4.320 0.000 0.000 0.217 163 A C 2.465 180.089 177.584 0.066 0.000 1.191 163 A CA 1.871 53.916 52.037 0.014 0.000 0.623 163 A CB -0.845 18.187 19.000 0.052 0.000 0.826 163 A HN 0.215 nan 8.150 nan 0.000 0.444 164 V N 0.352 120.297 119.914 0.053 0.000 2.295 164 V HA -0.243 3.877 4.120 0.000 0.000 0.246 164 V C 2.592 178.648 176.094 -0.062 0.000 1.049 164 V CA 2.466 64.765 62.300 -0.002 0.000 1.024 164 V CB -0.683 31.080 31.823 -0.099 0.000 0.648 164 V HN 0.641 nan 8.190 nan 0.000 0.447 165 K N 0.673 120.915 120.400 -0.262 0.000 2.097 165 K HA -0.102 4.218 4.320 0.000 0.000 0.206 165 K C 1.798 178.385 176.600 -0.021 0.000 1.049 165 K CA 1.662 57.815 56.287 -0.224 0.000 0.933 165 K CB -0.612 31.698 32.500 -0.316 0.000 0.717 165 K HN 0.455 nan 8.250 nan 0.000 0.442 166 I N -0.163 120.394 120.570 -0.021 0.000 2.286 166 I HA -0.243 3.927 4.170 0.000 0.000 0.248 166 I C 1.946 178.088 176.117 0.042 0.000 1.115 166 I CA 0.738 62.044 61.300 0.011 0.000 1.392 166 I CB -0.073 37.929 38.000 0.004 0.000 1.065 166 I HN -0.048 nan 8.210 nan 0.000 0.418 167 V N 0.403 120.360 119.914 0.071 0.000 2.307 167 V HA -0.279 3.841 4.120 0.000 0.000 0.245 167 V C 2.248 178.396 176.094 0.090 0.000 1.045 167 V CA 1.889 64.225 62.300 0.061 0.000 1.024 167 V CB -0.651 31.195 31.823 0.038 0.000 0.651 167 V HN 0.209 nan 8.190 nan 0.000 0.449 168 F N 0.901 120.815 119.950 -0.058 0.000 2.095 168 F HA -0.193 4.334 4.527 0.000 0.000 0.298 168 F C 2.318 178.103 175.800 -0.025 0.000 1.104 168 F CA 1.986 59.963 58.000 -0.038 0.000 1.232 168 F CB -0.682 38.288 39.000 -0.049 0.000 0.987 168 F HN 0.224 nan 8.300 nan 0.000 0.475 169 D N -1.106 119.392 120.400 0.163 0.000 2.144 169 D HA -0.132 4.508 4.640 0.000 0.000 0.200 169 D C 2.439 178.761 176.300 0.036 0.000 0.978 169 D CA 1.306 55.354 54.000 0.081 0.000 0.833 169 D CB -0.592 40.241 40.800 0.056 0.000 0.961 169 D HN 0.171 nan 8.370 nan 0.000 0.470 170 S N -0.043 115.672 115.700 0.024 0.000 2.348 170 S HA -0.097 4.373 4.470 0.000 0.000 0.221 170 S C 2.093 176.688 174.600 -0.008 0.000 1.033 170 S CA 0.713 58.913 58.200 0.000 0.000 1.010 170 S CB -0.275 62.920 63.200 -0.007 0.000 0.891 170 S HN 0.174 nan 8.310 nan 0.000 0.442 171 I N 1.404 121.961 120.570 -0.022 0.000 2.286 171 I HA -0.134 4.036 4.170 0.000 0.000 0.248 171 I C 1.991 178.090 176.117 -0.031 0.000 1.115 171 I CA 1.294 62.570 61.300 -0.039 0.000 1.392 171 I CB -0.408 37.542 38.000 -0.083 0.000 1.065 171 I HN 0.253 nan 8.210 nan 0.000 0.418 172 D N 0.558 120.947 120.400 -0.018 0.000 2.264 172 D HA -0.169 4.471 4.640 0.000 0.000 0.208 172 D C 1.025 177.326 176.300 0.002 0.000 0.966 172 D CA 0.815 54.813 54.000 -0.003 0.000 0.864 172 D CB -0.252 40.564 40.800 0.026 0.000 0.933 172 D HN 0.235 nan 8.370 nan 0.000 0.499 173 N N -1.254 117.446 118.700 0.001 0.000 2.829 173 N HA -0.202 4.538 4.740 0.000 0.000 0.250 173 N C 0.727 176.241 175.510 0.007 0.000 1.090 173 N CA 0.348 53.399 53.050 0.001 0.000 0.781 173 N CB -1.382 37.104 38.487 -0.002 0.000 1.124 173 N HN 0.205 nan 8.380 nan 0.000 0.559 174 L N 0.363 121.595 121.223 0.015 0.000 2.095 174 L HA 0.353 4.693 4.340 0.000 0.000 0.204 174 L C 0.611 177.489 176.870 0.014 0.000 1.080 174 L CA 1.898 56.749 54.840 0.019 0.000 0.759 174 L CB -0.011 42.067 42.059 0.032 0.000 0.914 174 L HN 0.369 nan 8.230 nan 0.000 0.439 175 E N -0.859 119.348 120.200 0.012 0.000 2.321 175 E HA 0.540 4.890 4.350 0.000 0.000 0.281 175 E C -1.178 175.417 176.600 -0.008 0.000 0.910 175 E CA -0.366 56.036 56.400 0.003 0.000 0.770 175 E CB 1.543 31.249 29.700 0.010 0.000 1.225 175 E HN 0.221 nan 8.360 nan 0.000 0.417 176 A N 2.633 125.441 122.820 -0.021 0.000 2.477 176 A HA 0.596 4.916 4.320 0.000 0.000 0.246 176 A C 0.244 177.792 177.584 -0.061 0.000 1.078 176 A CA 0.373 52.388 52.037 -0.037 0.000 0.770 176 A CB 0.482 19.457 19.000 -0.042 0.000 1.011 176 A HN 0.647 nan 8.150 nan 0.000 0.494 177 A N 3.629 126.407 122.820 -0.070 0.000 2.407 177 A HA 0.559 4.879 4.320 0.000 0.000 0.248 177 A C -0.717 176.749 177.584 -0.197 0.000 1.082 177 A CA -0.954 51.020 52.037 -0.105 0.000 0.785 177 A CB -0.124 18.835 19.000 -0.068 0.000 1.020 177 A HN 0.720 nan 8.150 nan 0.000 0.489 178 P HA -0.012 nan 4.420 nan 0.000 0.229 178 P C -0.116 176.696 177.300 -0.814 0.000 1.160 178 P CA 1.337 64.087 63.100 -0.583 0.000 0.777 178 P CB 0.054 31.212 31.700 -0.905 0.000 0.814 179 H N -2.068 116.877 119.070 -0.208 0.000 3.008 179 H HA 0.304 4.860 4.556 0.000 0.000 0.354 179 H C -1.001 174.287 175.328 -0.067 0.000 1.252 179 H CA -0.876 55.103 56.048 -0.115 0.000 1.117 179 H CB 0.766 30.468 29.762 -0.101 0.000 1.857 179 H HN -0.219 nan 8.280 nan 0.000 0.547 180 D N 0.951 121.416 120.400 0.108 0.000 2.493 180 D HA -0.015 4.625 4.640 0.000 0.000 0.240 180 D C 1.245 177.581 176.300 0.061 0.000 1.142 180 D CA 0.196 54.230 54.000 0.057 0.000 0.872 180 D CB 0.628 41.460 40.800 0.053 0.000 1.173 180 D HN 0.541 nan 8.370 nan 0.000 0.467 181 I N 0.969 121.560 120.570 0.035 0.000 3.684 181 I HA 0.268 4.438 4.170 0.000 0.000 0.304 181 I C 1.700 177.831 176.117 0.023 0.000 1.278 181 I CA -0.190 61.127 61.300 0.029 0.000 1.272 181 I CB -0.072 37.927 38.000 -0.002 0.000 1.029 181 I HN 0.441 nan 8.210 nan 0.000 0.458 182 G N 1.739 110.563 108.800 0.039 0.000 2.459 182 G HA2 -0.368 3.592 3.960 0.000 0.000 0.217 182 G HA3 -0.368 3.592 3.960 0.000 0.000 0.217 182 G C 1.513 176.430 174.900 0.027 0.000 1.183 182 G CA 1.329 46.447 45.100 0.030 0.000 0.776 182 G HN 0.585 nan 8.290 nan 0.000 0.552 183 Y N 1.154 121.448 120.300 -0.010 0.000 2.145 183 Y HA -0.130 4.420 4.550 0.000 0.000 0.286 183 Y C 2.807 178.705 175.900 -0.003 0.000 1.145 183 Y CA 1.878 59.971 58.100 -0.012 0.000 1.148 183 Y CB -0.376 38.071 38.460 -0.022 0.000 0.981 183 Y HN 0.035 nan 8.280 nan 0.000 0.507 184 V N 1.182 121.051 119.914 -0.076 0.000 2.427 184 V HA -0.276 3.844 4.120 0.000 0.000 0.248 184 V C 2.462 178.476 176.094 -0.132 0.000 1.051 184 V CA 2.236 64.474 62.300 -0.102 0.000 1.048 184 V CB -0.710 31.159 31.823 0.076 0.000 0.666 184 V HN 0.382 nan 8.190 nan 0.000 0.456 185 K N -0.398 119.896 120.400 -0.177 0.000 2.026 185 K HA -0.227 4.093 4.320 0.000 0.000 0.208 185 K C 2.296 178.587 176.600 -0.515 0.000 1.048 185 K CA 1.480 57.550 56.287 -0.363 0.000 0.929 185 K CB -0.071 32.251 32.500 -0.295 0.000 0.713 185 K HN 0.347 nan 8.250 nan 0.000 0.439 186 Q N -0.020 119.605 119.800 -0.290 0.000 2.119 186 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 186 Q C 2.074 178.010 176.000 -0.106 0.000 0.972 186 Q CA 1.396 57.112 55.803 -0.145 0.000 0.847 186 Q CB -0.316 28.383 28.738 -0.065 0.000 0.903 186 Q HN 0.421 nan 8.270 nan 0.000 0.433 187 A N 0.939 123.607 122.820 -0.253 0.000 1.940 187 A HA -0.187 4.133 4.320 0.000 0.000 0.219 187 A C 2.136 179.866 177.584 0.243 0.000 1.176 187 A CA 1.654 53.650 52.037 -0.069 0.000 0.631 187 A CB -0.568 18.243 19.000 -0.315 0.000 0.814 187 A HN 0.389 nan 8.150 nan 0.000 0.446 188 M N -1.525 118.128 119.600 0.090 0.000 2.086 188 M HA -0.125 4.355 4.480 0.000 0.000 0.261 188 M C 1.721 178.105 176.300 0.141 0.000 1.067 188 M CA 1.898 57.116 55.300 -0.136 0.000 1.116 188 M CB -0.227 32.199 32.600 -0.290 0.000 1.348 188 M HN 0.380 nan 8.290 nan 0.000 0.407 189 F N -0.557 119.458 119.950 0.108 0.000 2.171 189 F HA -0.166 4.361 4.527 0.000 0.000 0.300 189 F C 2.445 178.323 175.800 0.130 0.000 1.090 189 F CA 1.684 59.748 58.000 0.106 0.000 1.293 189 F CB -1.663 37.376 39.000 0.064 0.000 1.013 189 F HN 0.400 nan 8.300 nan 0.000 0.486 190 H N -1.293 117.910 119.070 0.222 0.000 2.270 190 H HA -0.254 4.302 4.556 0.000 0.000 0.299 190 H C 2.313 177.700 175.328 0.097 0.000 1.077 190 H CA 2.314 58.442 56.048 0.134 0.000 1.294 190 H CB -0.748 29.074 29.762 0.100 0.000 1.371 190 H HN 0.194 nan 8.280 nan 0.000 0.491 191 Y N -0.096 120.209 120.300 0.008 0.000 2.114 191 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 191 Y C 1.629 177.285 175.900 -0.406 0.000 1.143 191 Y CA 1.959 59.918 58.100 -0.234 0.000 1.135 191 Y CB -0.512 37.810 38.460 -0.231 0.000 0.980 191 Y HN 0.240 nan 8.280 nan 0.000 0.499 192 F N 0.580 120.473 119.950 -0.094 0.000 2.748 192 F HA -0.001 4.526 4.527 0.000 0.000 0.299 192 F C 0.797 176.512 175.800 -0.141 0.000 1.154 192 F CA 0.867 58.736 58.000 -0.218 0.000 1.446 192 F CB -0.422 38.507 39.000 -0.119 0.000 1.112 192 F HN 0.053 nan 8.300 nan 0.000 0.584 193 Q N 0.632 120.454 119.800 0.036 0.000 2.452 193 Q HA -0.160 4.180 4.340 0.000 0.000 0.318 193 Q C -0.738 175.318 176.000 0.094 0.000 1.386 193 Q CA 0.713 56.531 55.803 0.025 0.000 0.872 193 Q CB -2.081 26.629 28.738 -0.047 0.000 1.151 193 Q HN 0.360 nan 8.270 nan 0.000 0.417 194 V N -3.988 116.007 119.914 0.136 0.000 3.078 194 V HA 0.634 4.754 4.120 0.000 0.000 0.311 194 V C -2.164 173.855 176.094 -0.126 0.000 1.138 194 V CA -1.569 60.770 62.300 0.065 0.000 1.007 194 V CB 2.093 34.003 31.823 0.145 0.000 1.045 194 V HN -0.065 nan 8.190 nan 0.000 0.432 195 P HA 0.211 nan 4.420 nan 0.000 0.239 195 P C -0.477 176.270 177.300 -0.921 0.000 1.188 195 P CA 0.953 63.734 63.100 -0.532 0.000 0.794 195 P CB 0.090 31.622 31.700 -0.281 0.000 0.937 196 D N -2.778 117.296 120.400 -0.545 0.000 2.639 196 D HA 0.183 4.823 4.640 0.000 0.000 0.271 196 D C 0.886 177.185 176.300 -0.001 0.000 1.254 196 D CA -0.929 52.886 54.000 -0.309 0.000 0.810 196 D CB 0.672 41.353 40.800 -0.199 0.000 1.351 196 D HN -0.354 nan 8.370 nan 0.000 0.427 197 R N -0.621 119.868 120.500 -0.019 0.000 2.091 197 R HA -0.046 4.294 4.340 0.000 0.000 0.238 197 R C 1.945 178.274 176.300 0.049 0.000 1.136 197 R CA 0.940 56.956 56.100 -0.141 0.000 0.959 197 R CB -0.509 29.363 30.300 -0.713 0.000 0.856 197 R HN 0.331 nan 8.270 nan 0.000 0.437 198 L N 0.192 121.422 121.223 0.012 0.000 2.043 198 L HA -0.148 4.192 4.340 0.000 0.000 0.212 198 L C 2.335 179.253 176.870 0.080 0.000 1.075 198 L CA 2.066 56.940 54.840 0.057 0.000 0.752 198 L CB -0.822 41.245 42.059 0.013 0.000 0.891 198 L HN 0.292 nan 8.230 nan 0.000 0.432 199 G N -0.812 108.024 108.800 0.060 0.000 2.448 199 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 199 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 199 G C 1.479 176.466 174.900 0.144 0.000 1.127 199 G CA 0.669 45.816 45.100 0.079 0.000 0.766 199 G HN 0.339 nan 8.290 nan 0.000 0.552 200 I N 0.755 121.424 120.570 0.165 0.000 2.546 200 I HA -0.018 4.152 4.170 0.000 0.000 0.255 200 I C 2.646 178.844 176.117 0.134 0.000 1.163 200 I CA 0.634 62.009 61.300 0.125 0.000 1.457 200 I CB -0.723 37.339 38.000 0.105 0.000 1.092 200 I HN 0.210 nan 8.210 nan 0.000 0.434 201 L N 0.369 121.694 121.223 0.169 0.000 2.083 201 L HA -0.182 4.158 4.340 0.000 0.000 0.209 201 L C 2.495 179.479 176.870 0.190 0.000 1.083 201 L CA 1.468 56.437 54.840 0.215 0.000 0.752 201 L CB -1.242 40.985 42.059 0.280 0.000 0.899 201 L HN 0.241 nan 8.230 nan 0.000 0.433 202 T N -2.304 112.285 114.554 0.059 0.000 2.803 202 T HA -0.186 4.164 4.350 0.000 0.000 0.269 202 T C 1.665 176.323 174.700 -0.070 0.000 1.052 202 T CA 1.140 63.220 62.100 -0.032 0.000 1.136 202 T CB -0.408 68.339 68.868 -0.201 0.000 0.864 202 T HN 0.373 nan 8.240 nan 0.000 0.467 203 H N 0.489 119.649 119.070 0.150 0.000 2.547 203 H HA 0.238 4.794 4.556 0.000 0.000 0.272 203 H C 1.941 177.407 175.328 0.231 0.000 0.989 203 H CA 0.540 56.721 56.048 0.221 0.000 1.214 203 H CB -0.044 29.892 29.762 0.290 0.000 1.389 203 H HN 0.358 nan 8.280 nan 0.000 0.577 204 L N -0.852 120.398 121.223 0.045 0.000 2.477 204 L HA 0.011 4.351 4.340 0.000 0.000 0.220 204 L C 0.979 177.432 176.870 -0.695 0.000 1.106 204 L CA 0.367 54.966 54.840 -0.401 0.000 0.851 204 L CB 0.100 41.673 42.059 -0.809 0.000 0.994 204 L HN 0.087 nan 8.230 nan 0.000 0.462 205 Y N -1.320 119.031 120.300 0.084 0.000 2.710 205 Y HA 0.253 4.803 4.550 0.000 0.000 0.117 205 Y C 2.200 178.162 175.900 0.105 0.000 0.875 205 Y CA -0.702 57.426 58.100 0.047 0.000 1.795 205 Y CB -0.426 38.040 38.460 0.009 0.000 1.154 205 Y HN -0.336 nan 8.280 nan 0.000 0.308 206 R N 0.831 121.479 120.500 0.246 0.000 2.105 206 R HA -0.111 4.229 4.340 0.000 0.000 0.239 206 R C 0.313 176.704 176.300 0.151 0.000 1.135 206 R CA 1.615 57.813 56.100 0.162 0.000 0.967 206 R CB -0.709 29.656 30.300 0.109 0.000 0.861 206 R HN 0.550 nan 8.270 nan 0.000 0.442 207 D N -0.281 120.205 120.400 0.144 0.000 2.342 207 D HA -0.002 4.638 4.640 0.000 0.000 0.221 207 D C -0.038 176.394 176.300 0.219 0.000 1.101 207 D CA -0.269 53.816 54.000 0.142 0.000 0.837 207 D CB -0.268 40.574 40.800 0.070 0.000 0.938 207 D HN -0.022 nan 8.370 nan 0.000 0.508 208 F N 2.556 122.560 119.950 0.089 0.000 2.578 208 F HA 0.065 4.592 4.527 0.000 0.000 0.376 208 F C 0.353 176.213 175.800 0.098 0.000 1.085 208 F CA 0.079 58.129 58.000 0.083 0.000 1.260 208 F CB 0.536 39.523 39.000 -0.022 0.000 1.095 208 F HN -0.216 nan 8.300 nan 0.000 0.573 209 D N 6.137 126.118 120.400 -0.698 0.000 2.855 209 D HA 0.090 4.730 4.640 0.000 0.000 0.241 209 D C 0.269 176.079 176.300 -0.816 0.000 1.277 209 D CA -0.453 53.184 54.000 -0.604 0.000 0.918 209 D CB 1.792 42.485 40.800 -0.178 0.000 1.462 209 D HN 0.744 nan 8.370 nan 0.000 0.559 210 K N 2.250 122.176 120.400 -0.789 0.000 2.097 210 K HA -0.149 4.171 4.320 0.000 0.000 0.206 210 K C 1.875 178.470 176.600 -0.008 0.000 1.049 210 K CA 1.348 57.400 56.287 -0.391 0.000 0.933 210 K CB -0.073 32.321 32.500 -0.176 0.000 0.717 210 K HN 0.515 nan 8.250 nan 0.000 0.442 211 C N 0.978 120.261 119.300 -0.028 0.000 2.446 211 C HA 0.009 4.469 4.460 0.000 0.000 0.277 211 C C 2.578 177.619 174.990 0.084 0.000 1.275 211 C CA 0.764 59.812 59.018 0.050 0.000 1.727 211 C CB -0.755 27.001 27.740 0.027 0.000 2.010 211 C HN 0.475 nan 8.230 nan 0.000 0.486 212 R N -0.889 119.645 120.500 0.057 0.000 2.081 212 R HA -0.093 4.247 4.340 0.000 0.000 0.235 212 R C 2.138 178.566 176.300 0.213 0.000 1.131 212 R CA 1.914 58.074 56.100 0.099 0.000 0.960 212 R CB -0.739 29.595 30.300 0.057 0.000 0.856 212 R HN 0.646 nan 8.270 nan 0.000 0.436 213 F N 1.380 121.411 119.950 0.135 0.000 2.113 213 F HA -0.105 4.422 4.527 0.000 0.000 0.297 213 F C 2.341 178.268 175.800 0.213 0.000 1.103 213 F CA 1.425 59.601 58.000 0.293 0.000 1.248 213 F CB -0.310 38.914 39.000 0.372 0.000 0.999 213 F HN -0.021 nan 8.300 nan 0.000 0.475 214 A N 0.156 123.174 122.820 0.330 0.000 2.019 214 A HA -0.065 4.255 4.320 0.000 0.000 0.219 214 A C 2.407 179.997 177.584 0.010 0.000 1.164 214 A CA 1.447 53.603 52.037 0.199 0.000 0.644 214 A CB -1.833 17.336 19.000 0.282 0.000 0.805 214 A HN 0.509 nan 8.150 nan 0.000 0.449 215 G N -1.412 107.397 108.800 0.014 0.000 2.479 215 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 215 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 215 G C 1.262 175.911 174.900 -0.417 0.000 1.115 215 G CA 0.979 46.058 45.100 -0.035 0.000 0.757 215 G HN 0.483 nan 8.290 nan 0.000 0.560 216 F N 1.131 120.465 119.950 -1.028 0.000 2.250 216 F HA -0.123 4.404 4.527 0.000 0.000 0.301 216 F C 2.526 177.986 175.800 -0.567 0.000 1.077 216 F CA 0.532 57.758 58.000 -1.290 0.000 1.348 216 F CB -0.746 37.599 39.000 -1.093 0.000 1.040 216 F HN 0.248 nan 8.300 nan 0.000 0.509 217 C N 1.176 120.223 119.300 -0.422 0.000 2.398 217 C HA -0.240 4.220 4.460 0.000 0.000 0.279 217 C C 3.076 177.956 174.990 -0.184 0.000 1.250 217 C CA 1.683 60.532 59.018 -0.281 0.000 1.786 217 C CB -1.414 26.257 27.740 -0.114 0.000 2.018 217 C HN 0.623 nan 8.230 nan 0.000 0.494 218 R N 0.272 120.662 120.500 -0.183 0.000 2.105 218 R HA -0.127 4.213 4.340 0.000 0.000 0.239 218 R C 2.088 178.318 176.300 -0.118 0.000 1.135 218 R CA 1.517 57.559 56.100 -0.097 0.000 0.967 218 R CB -0.186 30.085 30.300 -0.048 0.000 0.861 218 R HN 0.415 nan 8.270 nan 0.000 0.442 219 K N 0.399 120.652 120.400 -0.245 0.000 2.217 219 K HA -0.050 4.270 4.320 0.000 0.000 0.202 219 K C 1.955 178.502 176.600 -0.088 0.000 1.051 219 K CA 0.711 56.908 56.287 -0.150 0.000 0.952 219 K CB -0.037 32.326 32.500 -0.228 0.000 0.736 219 K HN 0.276 nan 8.250 nan 0.000 0.453 220 I N 0.782 121.217 120.570 -0.224 0.000 2.333 220 I HA -0.083 4.087 4.170 0.000 0.000 0.246 220 I C 2.321 178.486 176.117 0.080 0.000 1.106 220 I CA 0.793 62.077 61.300 -0.026 0.000 1.411 220 I CB -1.530 36.431 38.000 -0.065 0.000 1.082 220 I HN -0.055 nan 8.210 nan 0.000 0.420 221 A N 0.974 123.827 122.820 0.054 0.000 1.908 221 A HA -0.224 4.096 4.320 0.000 0.000 0.218 221 A C 2.266 179.698 177.584 -0.254 0.000 1.181 221 A CA 1.763 53.617 52.037 -0.305 0.000 0.627 221 A CB -0.659 18.208 19.000 -0.221 0.000 0.818 221 A HN 0.481 nan 8.150 nan 0.000 0.445 222 E N -0.783 119.338 120.200 -0.132 0.000 2.051 222 E HA -0.109 4.241 4.350 0.000 0.000 0.192 222 E C 2.208 178.681 176.600 -0.212 0.000 0.991 222 E CA 0.807 57.135 56.400 -0.120 0.000 0.799 222 E CB -0.461 29.225 29.700 -0.024 0.000 0.748 222 E HN 0.599 nan 8.360 nan 0.000 0.449 223 G N 1.284 109.929 108.800 -0.258 0.000 2.469 223 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 223 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 223 G C 1.702 176.352 174.900 -0.417 0.000 1.150 223 G CA 1.091 45.775 45.100 -0.694 0.000 0.763 223 G HN 0.361 nan 8.290 nan 0.000 0.561 224 A N 0.429 123.088 122.820 -0.269 0.000 1.902 224 A HA -0.099 4.221 4.320 0.000 0.000 0.217 224 A C 2.352 179.788 177.584 -0.246 0.000 1.181 224 A CA 2.000 53.895 52.037 -0.238 0.000 0.623 224 A CB -0.481 18.348 19.000 -0.286 0.000 0.818 224 A HN 0.463 nan 8.150 nan 0.000 0.443 225 Q N -0.630 119.014 119.800 -0.259 0.000 2.181 225 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 225 Q C 1.879 177.771 176.000 -0.180 0.000 0.980 225 Q CA 1.691 57.370 55.803 -0.207 0.000 0.862 225 Q CB -0.172 28.454 28.738 -0.186 0.000 0.905 225 Q HN 0.788 nan 8.270 nan 0.000 0.429 226 Q N -1.113 118.558 119.800 -0.214 0.000 2.403 226 Q HA 0.108 4.448 4.340 0.000 0.000 0.203 226 Q C 0.682 176.567 176.000 -0.191 0.000 0.932 226 Q CA 0.443 56.127 55.803 -0.198 0.000 0.945 226 Q CB 0.772 29.366 28.738 -0.240 0.000 1.045 226 Q HN 0.514 nan 8.270 nan 0.000 0.511 227 G N 1.702 110.385 108.800 -0.194 0.000 2.159 227 G HA2 -0.260 3.700 3.960 0.000 0.000 0.227 227 G HA3 -0.260 3.700 3.960 0.000 0.000 0.227 227 G C -0.370 174.428 174.900 -0.170 0.000 0.986 227 G CA -0.030 44.975 45.100 -0.158 0.000 0.651 227 G HN 0.423 nan 8.290 nan 0.000 0.523 228 D N 0.734 120.996 120.400 -0.230 0.000 2.382 228 D HA 0.419 5.059 4.640 0.000 0.000 0.259 228 D C -0.086 176.125 176.300 -0.149 0.000 1.224 228 D CA -1.230 52.651 54.000 -0.199 0.000 0.894 228 D CB 0.994 41.615 40.800 -0.299 0.000 1.127 228 D HN 0.136 nan 8.370 nan 0.000 0.487 229 P HA -0.166 nan 4.420 nan 0.000 0.215 229 P C 1.421 178.555 177.300 -0.277 0.000 1.153 229 P CA 0.431 63.338 63.100 -0.322 0.000 0.853 229 P CB 0.103 31.527 31.700 -0.459 0.000 0.788 230 L N -0.482 120.705 121.223 -0.059 0.000 2.017 230 L HA -0.144 4.196 4.340 0.000 0.000 0.208 230 L C 2.181 179.154 176.870 0.172 0.000 1.073 230 L CA 2.070 56.982 54.840 0.120 0.000 0.745 230 L CB -1.484 40.653 42.059 0.130 0.000 0.894 230 L HN -0.133 nan 8.230 nan 0.000 0.432 231 S N -0.379 115.385 115.700 0.107 0.000 2.359 231 S HA -0.208 4.262 4.470 0.000 0.000 0.224 231 S C 2.001 176.697 174.600 0.160 0.000 1.035 231 S CA 1.564 59.840 58.200 0.126 0.000 1.018 231 S CB -0.369 62.851 63.200 0.033 0.000 0.876 231 S HN 0.457 nan 8.310 nan 0.000 0.448 232 R N -0.417 120.119 120.500 0.059 0.000 2.081 232 R HA -0.094 4.246 4.340 0.000 0.000 0.235 232 R C 2.250 178.635 176.300 0.140 0.000 1.131 232 R CA 1.514 57.646 56.100 0.053 0.000 0.960 232 R CB -0.519 29.756 30.300 -0.041 0.000 0.856 232 R HN 0.526 nan 8.270 nan 0.000 0.436 233 Y N 1.633 121.952 120.300 0.033 0.000 2.114 233 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 233 Y C 1.968 177.946 175.900 0.130 0.000 1.165 233 Y CA 1.698 59.861 58.100 0.106 0.000 1.148 233 Y CB -0.213 38.367 38.460 0.200 0.000 0.972 233 Y HN -0.054 nan 8.280 nan 0.000 0.504 234 I N -1.097 119.604 120.570 0.219 0.000 2.226 234 I HA -0.305 3.865 4.170 0.000 0.000 0.245 234 I C 1.973 178.094 176.117 0.007 0.000 1.100 234 I CA 1.378 62.719 61.300 0.069 0.000 1.374 234 I CB -0.523 37.512 38.000 0.058 0.000 1.057 234 I HN 0.156 nan 8.210 nan 0.000 0.413 235 F N 0.788 120.741 119.950 0.005 0.000 2.186 235 F HA -0.153 4.374 4.527 0.000 0.000 0.299 235 F C 2.731 178.503 175.800 -0.046 0.000 1.090 235 F CA 1.360 59.350 58.000 -0.018 0.000 1.307 235 F CB -0.338 38.626 39.000 -0.060 0.000 1.019 235 F HN -0.104 nan 8.300 nan 0.000 0.489 236 R N 0.522 121.070 120.500 0.080 0.000 2.073 236 R HA -0.170 4.170 4.340 0.000 0.000 0.234 236 R C 2.182 178.451 176.300 -0.051 0.000 1.134 236 R CA 1.362 57.457 56.100 -0.009 0.000 0.952 236 R CB -0.032 30.244 30.300 -0.040 0.000 0.850 236 R HN 0.000 nan 8.270 nan 0.000 0.433 237 K N 0.300 120.628 120.400 -0.120 0.000 2.097 237 K HA -0.062 4.258 4.320 0.000 0.000 0.206 237 K C 1.962 178.562 176.600 0.001 0.000 1.049 237 K CA 1.369 57.625 56.287 -0.052 0.000 0.933 237 K CB -0.563 31.910 32.500 -0.045 0.000 0.717 237 K HN 0.265 nan 8.250 nan 0.000 0.442 238 A N 1.174 124.019 122.820 0.041 0.000 1.883 238 A HA -0.110 4.210 4.320 0.000 0.000 0.217 238 A C 2.520 180.012 177.584 -0.154 0.000 1.186 238 A CA 2.239 54.186 52.037 -0.149 0.000 0.624 238 A CB -1.284 17.628 19.000 -0.146 0.000 0.822 238 A HN 0.369 nan 8.150 nan 0.000 0.444 239 G N -0.375 108.404 108.800 -0.034 0.000 2.491 239 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 239 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 239 G C 1.423 176.396 174.900 0.123 0.000 1.180 239 G CA 1.112 46.265 45.100 0.088 0.000 0.774 239 G HN 0.676 nan 8.290 nan 0.000 0.562 240 E N -0.333 119.881 120.200 0.023 0.000 2.058 240 E HA -0.133 4.217 4.350 0.000 0.000 0.194 240 E C 2.697 179.279 176.600 -0.029 0.000 0.997 240 E CA 1.047 57.443 56.400 -0.006 0.000 0.801 240 E CB -0.201 29.487 29.700 -0.021 0.000 0.746 240 E HN 0.274 nan 8.360 nan 0.000 0.450 241 M N 0.403 119.939 119.600 -0.107 0.000 2.117 241 M HA -0.139 4.341 4.480 0.000 0.000 0.262 241 M C 2.398 178.699 176.300 0.002 0.000 1.065 241 M CA 1.310 56.531 55.300 -0.133 0.000 1.114 241 M CB -0.798 31.530 32.600 -0.454 0.000 1.361 241 M HN 0.165 nan 8.290 nan 0.000 0.408 242 L N -0.988 120.212 121.223 -0.037 0.000 2.093 242 L HA -0.110 4.230 4.340 0.000 0.000 0.208 242 L C 2.605 179.633 176.870 0.265 0.000 1.085 242 L CA 1.221 56.097 54.840 0.061 0.000 0.755 242 L CB -1.230 40.883 42.059 0.089 0.000 0.904 242 L HN 0.366 nan 8.230 nan 0.000 0.435 243 G N -0.221 108.661 108.800 0.137 0.000 2.418 243 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 243 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 243 G C 1.716 176.552 174.900 -0.106 0.000 1.158 243 G CA 0.331 45.247 45.100 -0.306 0.000 0.771 243 G HN 0.267 nan 8.290 nan 0.000 0.545 244 R N -0.656 119.838 120.500 -0.011 0.000 2.127 244 R HA -0.089 4.251 4.340 0.000 0.000 0.238 244 R C 2.298 178.623 176.300 0.041 0.000 1.134 244 R CA 1.336 57.440 56.100 0.006 0.000 0.975 244 R CB -0.378 29.924 30.300 0.003 0.000 0.865 244 R HN 0.438 nan 8.270 nan 0.000 0.447 245 H N 0.253 119.305 119.070 -0.030 0.000 2.353 245 H HA -0.079 4.477 4.556 0.000 0.000 0.300 245 H C 1.968 177.288 175.328 -0.014 0.000 1.090 245 H CA 1.431 57.471 56.048 -0.013 0.000 1.327 245 H CB -0.007 29.760 29.762 0.009 0.000 1.383 245 H HN 0.042 nan 8.280 nan 0.000 0.508 246 I N -0.116 120.525 120.570 0.117 0.000 2.179 246 I HA -0.218 3.952 4.170 0.000 0.000 0.242 246 I C 2.333 178.432 176.117 -0.030 0.000 1.088 246 I CA 0.914 62.228 61.300 0.024 0.000 1.357 246 I CB -1.041 36.957 38.000 -0.003 0.000 1.051 246 I HN 0.121 nan 8.210 nan 0.000 0.409 247 V N 1.546 121.440 119.914 -0.033 0.000 2.392 247 V HA -0.294 3.826 4.120 0.000 0.000 0.249 247 V C 2.861 178.936 176.094 -0.031 0.000 1.059 247 V CA 1.808 64.088 62.300 -0.033 0.000 1.051 247 V CB -1.207 30.598 31.823 -0.031 0.000 0.658 247 V HN 0.471 nan 8.190 nan 0.000 0.455 248 A N 0.548 123.348 122.820 -0.034 0.000 1.883 248 A HA -0.174 4.146 4.320 0.000 0.000 0.217 248 A C 2.298 179.864 177.584 -0.030 0.000 1.186 248 A CA 2.408 54.421 52.037 -0.041 0.000 0.624 248 A CB -0.710 18.245 19.000 -0.075 0.000 0.822 248 A HN 0.774 nan 8.150 nan 0.000 0.444 249 V N -3.268 116.629 119.914 -0.029 0.000 3.541 249 V HA 0.052 4.172 4.120 0.000 0.000 0.267 249 V C 1.981 178.056 176.094 -0.031 0.000 1.213 249 V CA 0.940 63.223 62.300 -0.028 0.000 1.149 249 V CB -0.645 31.159 31.823 -0.031 0.000 0.822 249 V HN 0.204 nan 8.190 nan 0.000 0.462 250 L N 1.414 122.616 121.223 -0.035 0.000 2.021 250 L HA -0.054 4.286 4.340 0.000 0.000 0.215 250 L C 0.143 177.040 176.870 0.044 0.000 1.074 250 L CA 2.631 57.464 54.840 -0.013 0.000 0.760 250 L CB -1.888 40.147 42.059 -0.041 0.000 0.889 250 L HN 0.353 nan 8.230 nan 0.000 0.433 251 P HA -0.110 nan 4.420 nan 0.000 0.225 251 P C 0.976 178.295 177.300 0.033 0.000 1.148 251 P CA 0.987 64.104 63.100 0.028 0.000 0.779 251 P CB 0.054 31.760 31.700 0.011 0.000 0.780 252 E N -0.962 119.248 120.200 0.018 0.000 2.452 252 E HA 0.124 4.474 4.350 0.000 0.000 0.197 252 E C 0.829 177.427 176.600 -0.003 0.000 1.022 252 E CA -0.075 56.329 56.400 0.007 0.000 0.890 252 E CB 0.096 29.793 29.700 -0.006 0.000 0.918 252 E HN 0.361 nan 8.360 nan 0.000 0.496 253 I N 3.063 123.630 120.570 -0.005 0.000 2.517 253 I HA -0.043 4.127 4.170 0.000 0.000 0.285 253 I C 0.720 176.835 176.117 -0.003 0.000 1.106 253 I CA -0.288 60.964 61.300 -0.079 0.000 1.402 253 I CB 0.222 38.065 38.000 -0.262 0.000 1.399 253 I HN -0.214 nan 8.210 nan 0.000 0.535 254 D N 9.776 130.150 120.400 -0.044 0.000 2.472 254 D HA -0.008 4.632 4.640 0.000 0.000 0.248 254 D C -1.535 174.788 176.300 0.039 0.000 1.174 254 D CA -1.529 52.471 54.000 0.001 0.000 0.883 254 D CB 1.278 42.062 40.800 -0.028 0.000 1.149 254 D HN 0.247 nan 8.370 nan 0.000 0.488 255 P HA -0.176 nan 4.420 nan 0.000 0.220 255 P C 1.492 178.927 177.300 0.226 0.000 1.144 255 P CA 0.946 64.249 63.100 0.338 0.000 0.800 255 P CB 0.043 31.875 31.700 0.219 0.000 0.772 256 V N -3.321 116.648 119.914 0.091 0.000 2.594 256 V HA -0.209 3.911 4.120 0.000 0.000 0.253 256 V C 1.909 178.013 176.094 0.017 0.000 1.069 256 V CA 1.654 63.986 62.300 0.053 0.000 1.082 256 V CB -1.675 30.159 31.823 0.017 0.000 0.680 256 V HN 0.058 nan 8.190 nan 0.000 0.469 257 L N -1.593 119.587 121.223 -0.071 0.000 2.376 257 L HA 0.062 4.402 4.340 0.000 0.000 0.219 257 L C 2.287 179.061 176.870 -0.160 0.000 1.133 257 L CA 1.209 55.950 54.840 -0.166 0.000 0.816 257 L CB -0.477 41.405 42.059 -0.295 0.000 0.933 257 L HN 0.304 nan 8.230 nan 0.000 0.449 258 F N -0.465 119.516 119.950 0.051 0.000 2.743 258 F HA 0.061 4.588 4.527 0.000 0.000 0.297 258 F C 1.406 177.271 175.800 0.108 0.000 1.131 258 F CA -0.006 58.063 58.000 0.116 0.000 1.426 258 F CB -0.110 38.980 39.000 0.149 0.000 1.116 258 F HN 0.070 nan 8.300 nan 0.000 0.583 259 Q N -0.165 119.776 119.800 0.235 0.000 2.260 259 Q HA 0.537 4.877 4.340 0.000 0.000 0.242 259 Q C 0.521 176.581 176.000 0.099 0.000 0.932 259 Q CA 0.107 56.003 55.803 0.154 0.000 0.891 259 Q CB 1.471 30.276 28.738 0.112 0.000 1.222 259 Q HN 0.280 nan 8.270 nan 0.000 0.453 260 G N 0.516 109.360 108.800 0.073 0.000 2.422 260 G HA2 -0.199 3.761 3.960 0.000 0.000 0.607 260 G HA3 -0.199 3.761 3.960 0.000 0.000 0.607 260 G C -0.181 174.738 174.900 0.032 0.000 1.270 260 G CA -0.388 44.737 45.100 0.042 0.000 0.992 260 G HN 0.563 nan 8.290 nan 0.000 0.499 261 K N -0.323 120.083 120.400 0.010 0.000 2.002 261 K HA -0.048 4.272 4.320 0.000 0.000 0.209 261 K C 2.403 178.994 176.600 -0.016 0.000 1.048 261 K CA 2.128 58.409 56.287 -0.009 0.000 0.930 261 K CB -0.243 32.245 32.500 -0.020 0.000 0.714 261 K HN 0.647 nan 8.250 nan 0.000 0.438 262 I N -2.611 117.955 120.570 -0.007 0.000 3.793 262 I HA 0.226 4.396 4.170 0.000 0.000 0.315 262 I C 0.829 176.966 176.117 0.033 0.000 1.275 262 I CA 0.140 61.428 61.300 -0.020 0.000 1.214 262 I CB -0.237 37.745 38.000 -0.030 0.000 1.018 262 I HN 0.216 nan 8.210 nan 0.000 0.439 263 G N 2.331 111.185 108.800 0.089 0.000 2.539 263 G HA2 -0.328 3.632 3.960 0.000 0.000 0.256 263 G HA3 -0.328 3.632 3.960 0.000 0.000 0.256 263 G C -0.543 174.507 174.900 0.250 0.000 1.233 263 G CA 0.054 45.283 45.100 0.214 0.000 0.936 263 G HN 0.429 nan 8.290 nan 0.000 0.571 264 L N 3.405 124.879 121.223 0.419 0.000 2.433 264 L HA 0.553 4.893 4.340 0.000 0.000 0.275 264 L C -1.781 175.206 176.870 0.196 0.000 1.128 264 L CA -1.219 53.770 54.840 0.249 0.000 0.875 264 L CB 0.597 42.828 42.059 0.288 0.000 1.171 264 L HN 0.394 nan 8.230 nan 0.000 0.463 265 P HA 0.315 nan 4.420 nan 0.000 0.286 265 P C -0.972 176.326 177.300 -0.003 0.000 1.269 265 P CA 0.057 63.172 63.100 0.024 0.000 0.787 265 P CB 0.735 32.419 31.700 -0.025 0.000 0.920 266 I N 3.826 124.393 120.570 -0.004 0.000 2.382 266 I HA 0.222 4.392 4.170 0.000 0.000 0.286 266 I C -0.028 176.005 176.117 -0.139 0.000 1.002 266 I CA -1.057 60.212 61.300 -0.053 0.000 1.135 266 I CB 1.459 39.455 38.000 -0.007 0.000 1.288 266 I HN 0.150 nan 8.210 nan 0.000 0.448 267 L N 7.776 128.928 121.223 -0.119 0.000 2.369 267 L HA 0.270 4.610 4.340 0.000 0.000 0.279 267 L C -0.540 176.202 176.870 -0.214 0.000 1.108 267 L CA 0.366 55.124 54.840 -0.137 0.000 0.852 267 L CB 0.160 42.173 42.059 -0.077 0.000 1.169 267 L HN 0.639 nan 8.230 nan 0.000 0.452 268 C N 5.070 124.148 119.300 -0.370 0.000 2.273 268 C HA 0.685 5.145 4.460 0.000 0.000 0.328 268 C C -0.014 174.722 174.990 -0.423 0.000 1.275 268 C CA -0.910 57.660 59.018 -0.746 0.000 1.704 268 C CB 0.448 27.194 27.740 -1.657 0.000 2.326 268 C HN 0.598 nan 8.230 nan 0.000 0.517 269 V N 3.366 123.237 119.914 -0.071 0.000 2.656 269 V HA 0.982 5.102 4.120 0.000 0.000 0.307 269 V C 0.322 176.603 176.094 0.311 0.000 1.051 269 V CA 0.474 62.830 62.300 0.094 0.000 0.893 269 V CB 1.468 33.328 31.823 0.063 0.000 0.999 269 V HN 1.353 nan 8.190 nan 0.000 0.426 270 G N 3.055 112.007 108.800 0.254 0.000 2.459 270 G HA2 0.057 4.017 3.960 0.000 0.000 0.685 270 G HA3 0.057 4.017 3.960 0.000 0.000 0.685 270 G C 0.512 175.529 174.900 0.195 0.000 1.303 270 G CA 0.096 45.320 45.100 0.207 0.000 0.907 270 G HN 1.345 nan 8.290 nan 0.000 0.632 271 S N -1.066 114.695 115.700 0.101 0.000 2.399 271 S HA -0.083 4.387 4.470 0.000 0.000 0.231 271 S C 2.352 176.983 174.600 0.051 0.000 1.022 271 S CA 2.180 60.423 58.200 0.071 0.000 0.983 271 S CB -0.139 63.092 63.200 0.052 0.000 0.803 271 S HN 1.432 nan 8.310 nan 0.000 0.480 272 V N 0.296 120.199 119.914 -0.019 0.000 2.490 272 V HA -0.129 3.991 4.120 0.000 0.000 0.250 272 V C 2.107 178.134 176.094 -0.112 0.000 1.061 272 V CA 1.512 63.756 62.300 -0.092 0.000 1.064 272 V CB -1.227 30.457 31.823 -0.231 0.000 0.670 272 V HN 0.640 nan 8.190 nan 0.000 0.461 273 W N 0.458 121.781 121.300 0.038 0.000 2.468 273 W HA -0.088 4.572 4.660 0.000 0.000 0.262 273 W C 2.293 178.796 176.519 -0.028 0.000 1.241 273 W CA 0.708 58.058 57.345 0.010 0.000 1.232 273 W CB -0.389 29.012 29.460 -0.097 0.000 1.124 273 W HN 0.165 nan 8.180 nan 0.000 0.597 274 K N -0.141 120.342 120.400 0.138 0.000 2.209 274 K HA -0.088 4.232 4.320 0.000 0.000 0.204 274 K C 1.246 177.886 176.600 0.066 0.000 1.048 274 K CA 1.241 57.564 56.287 0.060 0.000 0.940 274 K CB -0.344 32.171 32.500 0.025 0.000 0.729 274 K HN -0.064 nan 8.250 nan 0.000 0.451 275 S N 0.862 116.606 115.700 0.073 0.000 2.602 275 S HA -0.000 4.470 4.470 0.000 0.000 0.246 275 S C 0.582 175.233 174.600 0.085 0.000 1.009 275 S CA -0.653 57.545 58.200 -0.005 0.000 1.052 275 S CB -0.304 62.837 63.200 -0.097 0.000 0.778 275 S HN 0.427 nan 8.310 nan 0.000 0.455 276 W N 2.901 124.217 121.300 0.026 0.000 2.290 276 W HA -0.263 4.397 4.660 0.000 0.000 0.318 276 W C 1.087 177.618 176.519 0.020 0.000 1.248 276 W CA 1.490 58.890 57.345 0.093 0.000 1.263 276 W CB -0.058 29.527 29.460 0.208 0.000 1.147 276 W HN 0.352 nan 8.180 nan 0.000 0.494 277 E N 0.718 120.767 120.200 -0.252 0.000 2.160 277 E HA -0.196 4.154 4.350 0.000 0.000 0.195 277 E C 2.178 178.558 176.600 -0.367 0.000 0.991 277 E CA 1.531 57.684 56.400 -0.412 0.000 0.810 277 E CB -0.796 28.792 29.700 -0.186 0.000 0.742 277 E HN 0.505 nan 8.360 nan 0.000 0.466 278 L N -0.033 121.017 121.223 -0.288 0.000 2.313 278 L HA -0.047 4.293 4.340 0.000 0.000 0.214 278 L C 2.320 179.126 176.870 -0.107 0.000 1.119 278 L CA 0.443 55.133 54.840 -0.249 0.000 0.809 278 L CB -0.245 41.520 42.059 -0.489 0.000 0.933 278 L HN 0.066 nan 8.230 nan 0.000 0.449 279 L N -0.388 120.754 121.223 -0.135 0.000 2.375 279 L HA -0.066 4.274 4.340 0.000 0.000 0.215 279 L C 2.546 179.263 176.870 -0.256 0.000 1.108 279 L CA 0.476 55.263 54.840 -0.088 0.000 0.830 279 L CB -0.302 41.750 42.059 -0.011 0.000 0.959 279 L HN 0.188 nan 8.230 nan 0.000 0.457 280 K N 1.087 121.079 120.400 -0.681 0.000 2.009 280 K HA -0.285 4.035 4.320 0.000 0.000 0.210 280 K C 2.069 178.498 176.600 -0.285 0.000 1.049 280 K CA 2.035 57.765 56.287 -0.929 0.000 0.929 280 K CB -0.084 31.662 32.500 -1.257 0.000 0.714 280 K HN 0.263 nan 8.250 nan 0.000 0.440 281 E N -0.679 119.403 120.200 -0.196 0.000 2.058 281 E HA -0.184 4.166 4.350 0.000 0.000 0.194 281 E C 1.918 178.514 176.600 -0.006 0.000 0.997 281 E CA 1.611 57.970 56.400 -0.070 0.000 0.801 281 E CB -0.348 29.319 29.700 -0.056 0.000 0.746 281 E HN 0.526 nan 8.360 nan 0.000 0.450 282 G N 0.022 108.824 108.800 0.003 0.000 2.403 282 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 282 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 282 G C 1.340 176.290 174.900 0.083 0.000 1.154 282 G CA 0.482 45.600 45.100 0.030 0.000 0.784 282 G HN 0.356 nan 8.290 nan 0.000 0.538 283 F N 1.173 121.119 119.950 -0.006 0.000 2.102 283 F HA 0.012 4.539 4.527 0.000 0.000 0.298 283 F C 2.436 178.292 175.800 0.094 0.000 1.105 283 F CA 1.244 59.294 58.000 0.083 0.000 1.239 283 F CB -0.156 38.984 39.000 0.235 0.000 0.991 283 F HN 0.033 nan 8.300 nan 0.000 0.474 284 L N -0.650 120.671 121.223 0.163 0.000 2.056 284 L HA -0.195 4.145 4.340 0.000 0.000 0.207 284 L C 2.411 179.302 176.870 0.035 0.000 1.078 284 L CA 0.860 55.747 54.840 0.077 0.000 0.749 284 L CB -0.785 41.286 42.059 0.020 0.000 0.901 284 L HN 0.259 nan 8.230 nan 0.000 0.433 285 L N 0.244 121.483 121.223 0.027 0.000 2.042 285 L HA -0.194 4.146 4.340 0.000 0.000 0.210 285 L C 2.605 179.473 176.870 -0.004 0.000 1.076 285 L CA 2.108 56.963 54.840 0.025 0.000 0.749 285 L CB -0.668 41.404 42.059 0.022 0.000 0.893 285 L HN 0.157 nan 8.230 nan 0.000 0.432 286 A N -0.653 122.138 122.820 -0.048 0.000 1.873 286 A HA -0.139 4.181 4.320 0.000 0.000 0.215 286 A C 2.270 179.797 177.584 -0.095 0.000 1.186 286 A CA 1.853 53.843 52.037 -0.078 0.000 0.616 286 A CB -0.856 18.078 19.000 -0.110 0.000 0.823 286 A HN 0.491 nan 8.150 nan 0.000 0.442 287 L N -0.041 121.092 121.223 -0.151 0.000 2.017 287 L HA -0.188 4.152 4.340 0.000 0.000 0.208 287 L C 3.080 179.947 176.870 -0.005 0.000 1.073 287 L CA 2.037 56.836 54.840 -0.067 0.000 0.745 287 L CB -1.043 40.989 42.059 -0.045 0.000 0.894 287 L HN 0.689 nan 8.230 nan 0.000 0.432 288 T N -3.439 111.146 114.554 0.052 0.000 2.777 288 T HA -0.205 4.145 4.350 0.000 0.000 0.266 288 T C 1.775 176.450 174.700 -0.043 0.000 1.040 288 T CA 0.912 63.016 62.100 0.008 0.000 1.141 288 T CB -0.311 68.654 68.868 0.163 0.000 0.868 288 T HN 0.335 nan 8.240 nan 0.000 0.444 289 Q N 0.972 120.764 119.800 -0.013 0.000 2.084 289 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 289 Q C 2.773 178.754 176.000 -0.032 0.000 0.978 289 Q CA 1.451 57.244 55.803 -0.018 0.000 0.844 289 Q CB -0.686 28.048 28.738 -0.006 0.000 0.898 289 Q HN 0.718 nan 8.270 nan 0.000 0.426 290 G N 1.780 110.560 108.800 -0.035 0.000 2.422 290 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 290 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 290 G C 1.429 176.312 174.900 -0.029 0.000 1.146 290 G CA 0.988 46.072 45.100 -0.027 0.000 0.769 290 G HN 0.371 nan 8.290 nan 0.000 0.547 291 R N -0.118 120.348 120.500 -0.058 0.000 2.200 291 R HA 0.169 4.509 4.340 0.000 0.000 0.208 291 R C 1.737 177.979 176.300 -0.096 0.000 1.033 291 R CA 0.893 56.949 56.100 -0.074 0.000 1.000 291 R CB -0.170 30.024 30.300 -0.177 0.000 0.906 291 R HN 0.094 nan 8.270 nan 0.000 0.462 292 E N 1.356 121.502 120.200 -0.089 0.000 2.204 292 E HA -0.028 4.322 4.350 0.000 0.000 0.195 292 E C 1.026 177.602 176.600 -0.040 0.000 0.990 292 E CA 0.594 56.957 56.400 -0.062 0.000 0.821 292 E CB -0.149 29.526 29.700 -0.042 0.000 0.750 292 E HN 0.421 nan 8.360 nan 0.000 0.477 300 S N 1.014 116.789 115.700 0.125 0.000 2.483 300 S HA 0.265 4.735 4.470 0.000 0.000 0.221 300 S C 0.484 175.174 174.600 0.150 0.000 1.030 300 S CA 0.800 59.068 58.200 0.113 0.000 0.925 300 S CB 0.227 63.470 63.200 0.072 0.000 0.795 300 S HN 0.788 nan 8.310 nan 0.000 0.511 301 S N 0.594 116.372 115.700 0.130 0.000 2.587 301 S HA 0.758 5.228 4.470 0.000 0.000 0.269 301 S C -1.213 173.553 174.600 0.277 0.000 1.154 301 S CA -1.143 57.031 58.200 -0.044 0.000 0.824 301 S CB 1.283 64.406 63.200 -0.128 0.000 1.118 301 S HN 0.339 nan 8.310 nan 0.000 0.462 302 F N -1.290 118.713 119.950 0.089 0.000 2.664 302 F HA 0.930 5.457 4.527 0.000 0.000 0.317 302 F C -0.995 174.841 175.800 0.060 0.000 1.108 302 F CA -0.803 57.333 58.000 0.227 0.000 0.957 302 F CB 1.576 40.846 39.000 0.449 0.000 1.365 302 F HN 0.589 nan 8.300 nan 0.000 0.475 303 T N 2.867 117.525 114.554 0.174 0.000 2.937 303 T HA 0.494 4.844 4.350 0.000 0.000 0.297 303 T C -0.831 173.854 174.700 -0.026 0.000 0.991 303 T CA -0.528 61.543 62.100 -0.047 0.000 0.990 303 T CB 1.327 70.137 68.868 -0.097 0.000 0.991 303 T HN 0.622 nan 8.240 nan 0.000 0.440 304 L N 4.341 125.417 121.223 -0.245 0.000 2.290 304 L HA 0.536 4.876 4.340 0.000 0.000 0.284 304 L C 0.161 176.642 176.870 -0.647 0.000 1.078 304 L CA -0.543 53.941 54.840 -0.595 0.000 0.815 304 L CB 0.542 41.834 42.059 -1.277 0.000 1.162 304 L HN 0.364 nan 8.230 nan 0.000 0.435 305 M N 3.868 123.284 119.600 -0.307 0.000 2.664 305 M HA 0.503 4.983 4.480 0.000 0.000 0.314 305 M C -0.524 175.819 176.300 0.071 0.000 1.200 305 M CA -0.710 54.547 55.300 -0.072 0.000 0.916 305 M CB 2.253 34.812 32.600 -0.069 0.000 1.717 305 M HN 0.502 nan 8.290 nan 0.000 0.470 306 K N 0.908 121.373 120.400 0.110 0.000 2.435 306 K HA 0.777 5.097 4.320 0.000 0.000 0.251 306 K C -1.436 175.150 176.600 -0.023 0.000 0.954 306 K CA -0.881 55.403 56.287 -0.005 0.000 0.820 306 K CB 1.895 34.332 32.500 -0.104 0.000 1.292 306 K HN 0.617 nan 8.250 nan 0.000 0.436 307 L N 2.431 123.631 121.223 -0.039 0.000 2.397 307 L HA 0.296 4.636 4.340 0.000 0.000 0.271 307 L C 1.058 177.894 176.870 -0.057 0.000 1.148 307 L CA -0.377 54.449 54.840 -0.022 0.000 0.825 307 L CB 0.792 42.852 42.059 0.001 0.000 1.117 307 L HN 0.736 nan 8.230 nan 0.000 0.456 308 R N 0.333 120.781 120.500 -0.088 0.000 2.334 308 R HA 0.196 4.536 4.340 0.000 0.000 0.212 308 R C -0.134 175.910 176.300 -0.426 0.000 0.897 308 R CA 0.048 56.014 56.100 -0.224 0.000 1.056 308 R CB 0.306 30.460 30.300 -0.243 0.000 1.046 308 R HN 0.515 nan 8.270 nan 0.000 0.513 309 H N -1.413 117.656 119.070 -0.002 0.000 2.894 309 H HA 0.190 4.746 4.556 0.000 0.000 0.368 309 H C -0.610 174.720 175.328 0.003 0.000 1.181 309 H CA -0.931 55.115 56.048 -0.002 0.000 1.146 309 H CB 1.861 31.619 29.762 -0.007 0.000 1.839 309 H HN -0.114 nan 8.280 nan 0.000 0.557 310 S N 0.189 115.981 115.700 0.154 0.000 2.558 310 S HA -0.040 4.430 4.470 0.000 0.000 0.288 310 S C 1.089 175.736 174.600 0.078 0.000 1.318 310 S CA -0.070 58.182 58.200 0.086 0.000 1.056 310 S CB 0.398 63.639 63.200 0.068 0.000 0.853 310 S HN 0.610 nan 8.310 nan 0.000 0.505 311 S N 4.046 119.782 115.700 0.059 0.000 2.440 311 S HA -0.170 4.300 4.470 0.000 0.000 0.240 311 S C 2.086 176.714 174.600 0.046 0.000 1.014 311 S CA 1.196 59.428 58.200 0.052 0.000 0.980 311 S CB -0.629 62.599 63.200 0.046 0.000 0.775 311 S HN 0.871 nan 8.310 nan 0.000 0.499 312 A N 0.971 123.817 122.820 0.043 0.000 2.076 312 A HA -0.055 4.265 4.320 0.000 0.000 0.220 312 A C 2.002 179.602 177.584 0.027 0.000 1.160 312 A CA 1.072 53.130 52.037 0.035 0.000 0.653 312 A CB -0.490 18.529 19.000 0.032 0.000 0.801 312 A HN 0.438 nan 8.150 nan 0.000 0.455 313 L N 0.006 121.243 121.223 0.024 0.000 2.027 313 L HA 0.000 4.340 4.340 0.000 0.000 0.206 313 L C 2.406 179.280 176.870 0.006 0.000 1.074 313 L CA 2.344 57.183 54.840 -0.003 0.000 0.745 313 L CB -1.201 40.845 42.059 -0.023 0.000 0.898 313 L HN 0.283 nan 8.230 nan 0.000 0.433 314 G N -1.125 107.695 108.800 0.033 0.000 2.422 314 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 314 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 314 G C 1.533 176.455 174.900 0.036 0.000 1.146 314 G CA 0.620 45.748 45.100 0.047 0.000 0.769 314 G HN 0.610 nan 8.290 nan 0.000 0.547 315 G N 1.158 109.978 108.800 0.034 0.000 2.440 315 G HA2 -0.006 3.954 3.960 0.000 0.000 0.218 315 G HA3 -0.006 3.954 3.960 0.000 0.000 0.218 315 G C 2.045 176.965 174.900 0.033 0.000 1.154 315 G CA 1.587 46.706 45.100 0.033 0.000 0.767 315 G HN 0.657 nan 8.290 nan 0.000 0.552 316 A N 0.384 123.223 122.820 0.032 0.000 1.930 316 A HA 0.017 4.337 4.320 0.000 0.000 0.217 316 A C 2.634 180.223 177.584 0.009 0.000 1.175 316 A CA 2.253 54.317 52.037 0.045 0.000 0.627 316 A CB -0.773 18.255 19.000 0.047 0.000 0.815 316 A HN 0.433 nan 8.150 nan 0.000 0.443 317 S N -0.372 115.319 115.700 -0.015 0.000 2.356 317 S HA -0.112 4.358 4.470 0.000 0.000 0.223 317 S C 1.957 176.544 174.600 -0.022 0.000 1.032 317 S CA 1.495 59.668 58.200 -0.044 0.000 1.005 317 S CB -0.500 62.691 63.200 -0.014 0.000 0.867 317 S HN 0.491 nan 8.310 nan 0.000 0.449 318 L N 0.825 122.056 121.223 0.014 0.000 2.046 318 L HA -0.018 4.322 4.340 0.000 0.000 0.208 318 L C 2.872 179.774 176.870 0.053 0.000 1.077 318 L CA 1.268 56.127 54.840 0.032 0.000 0.747 318 L CB -1.145 40.932 42.059 0.031 0.000 0.896 318 L HN 0.487 nan 8.230 nan 0.000 0.432 319 G N -0.385 108.445 108.800 0.050 0.000 2.440 319 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 319 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 319 G C 1.766 176.755 174.900 0.149 0.000 1.154 319 G CA 0.880 46.034 45.100 0.090 0.000 0.767 319 G HN 0.477 nan 8.290 nan 0.000 0.552 320 A N 0.810 123.651 122.820 0.034 0.000 1.873 320 A HA 0.001 4.322 4.320 0.000 0.000 0.215 320 A C 2.340 179.928 177.584 0.007 0.000 1.186 320 A CA 2.132 54.104 52.037 -0.109 0.000 0.616 320 A CB -0.411 18.267 19.000 -0.536 0.000 0.823 320 A HN 0.315 nan 8.150 nan 0.000 0.442 321 R N -0.280 120.221 120.500 0.003 0.000 2.096 321 R HA -0.194 4.146 4.340 0.000 0.000 0.235 321 R C 1.892 178.239 176.300 0.078 0.000 1.127 321 R CA 2.211 58.324 56.100 0.021 0.000 0.968 321 R CB -1.263 29.045 30.300 0.014 0.000 0.861 321 R HN 0.709 nan 8.270 nan 0.000 0.440 322 H N -0.196 118.889 119.070 0.024 0.000 2.460 322 H HA -0.130 4.426 4.556 0.000 0.000 0.297 322 H C 1.102 176.461 175.328 0.052 0.000 1.103 322 H CA 2.112 58.184 56.048 0.041 0.000 1.292 322 H CB -0.025 29.768 29.762 0.052 0.000 1.376 322 H HN 0.432 nan 8.280 nan 0.000 0.531 323 I N -4.271 116.328 120.570 0.049 0.000 4.009 323 I HA 0.474 4.644 4.170 0.000 0.000 0.331 323 I C 1.497 177.638 176.117 0.040 0.000 1.462 323 I CA 0.528 61.834 61.300 0.010 0.000 1.117 323 I CB 0.780 38.838 38.000 0.097 0.000 1.091 323 I HN 0.233 nan 8.210 nan 0.000 0.410 324 G N 0.737 109.560 108.800 0.038 0.000 2.159 324 G HA2 -0.294 3.666 3.960 0.000 0.000 0.227 324 G HA3 -0.294 3.666 3.960 0.000 0.000 0.227 324 G C -0.033 174.911 174.900 0.073 0.000 0.986 324 G CA 0.246 45.370 45.100 0.039 0.000 0.651 324 G HN 0.754 nan 8.290 nan 0.000 0.523 325 H N -0.198 118.847 119.070 -0.041 0.000 2.459 325 H HA 0.667 5.223 4.556 0.000 0.000 0.332 325 H C -0.028 175.218 175.328 -0.137 0.000 1.094 325 H CA -1.062 54.934 56.048 -0.088 0.000 1.224 325 H CB 1.218 30.895 29.762 -0.142 0.000 1.449 325 H HN 0.273 nan 8.280 nan 0.000 0.484 326 L N 6.441 127.275 121.223 -0.648 0.000 2.342 326 L HA 0.228 4.568 4.340 0.000 0.000 0.285 326 L C -1.102 175.273 176.870 -0.825 0.000 1.095 326 L CA -0.407 54.106 54.840 -0.546 0.000 0.843 326 L CB -0.211 41.660 42.059 -0.315 0.000 1.201 326 L HN 0.639 nan 8.230 nan 0.000 0.445 327 L N 8.904 129.812 121.223 -0.525 0.000 2.315 327 L HA 0.469 4.809 4.340 0.000 0.000 0.283 327 L C -2.079 174.649 176.870 -0.237 0.000 1.089 327 L CA -1.330 53.303 54.840 -0.344 0.000 0.833 327 L CB 0.196 42.109 42.059 -0.242 0.000 1.170 327 L HN 0.516 nan 8.230 nan 0.000 0.442 328 P HA 0.148 nan 4.420 nan 0.000 0.264 328 P C -0.867 176.306 177.300 -0.210 0.000 1.193 328 P CA 0.379 63.382 63.100 -0.161 0.000 0.763 328 P CB 0.472 32.110 31.700 -0.102 0.000 0.810 329 M N 2.365 121.778 119.600 -0.311 0.000 2.395 329 M HA 0.228 4.708 4.480 0.000 0.000 0.307 329 M C -0.457 175.532 176.300 -0.519 0.000 1.091 329 M CA -0.557 54.426 55.300 -0.527 0.000 0.919 329 M CB 2.152 34.158 32.600 -0.991 0.000 1.662 329 M HN 0.180 nan 8.290 nan 0.000 0.440 330 D N 1.996 122.172 120.400 -0.373 0.000 2.505 330 D HA 0.215 4.855 4.640 0.000 0.000 0.242 330 D C 0.398 176.621 176.300 -0.128 0.000 1.136 330 D CA -0.206 53.681 54.000 -0.189 0.000 0.954 330 D CB 0.219 40.968 40.800 -0.084 0.000 1.002 330 D HN 0.347 nan 8.370 nan 0.000 0.512 331 Y N 0.858 121.160 120.300 0.003 0.000 2.274 331 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 331 Y C 2.561 178.467 175.900 0.010 0.000 1.145 331 Y CA 0.792 58.895 58.100 0.006 0.000 1.203 331 Y CB -0.278 38.178 38.460 -0.007 0.000 0.984 331 Y HN 0.276 nan 8.280 nan 0.000 0.533 332 S N -0.449 115.338 115.700 0.144 0.000 2.399 332 S HA -0.173 4.297 4.470 0.000 0.000 0.231 332 S C 2.249 176.886 174.600 0.061 0.000 1.022 332 S CA 1.000 59.249 58.200 0.083 0.000 0.983 332 S CB -0.472 62.762 63.200 0.056 0.000 0.803 332 S HN 0.517 nan 8.310 nan 0.000 0.480 333 A N 1.679 124.535 122.820 0.061 0.000 2.067 333 A HA 0.059 4.379 4.320 0.000 0.000 0.217 333 A C 1.684 179.314 177.584 0.076 0.000 1.156 333 A CA 0.754 52.828 52.037 0.061 0.000 0.683 333 A CB -0.266 18.782 19.000 0.080 0.000 0.808 333 A HN 0.380 nan 8.150 nan 0.000 0.455 334 N N -0.003 118.763 118.700 0.111 0.000 2.446 334 N HA 0.248 4.988 4.740 0.000 0.000 0.179 334 N C 0.238 175.788 175.510 0.067 0.000 1.054 334 N CA 1.027 54.162 53.050 0.142 0.000 0.905 334 N CB 0.156 38.740 38.487 0.163 0.000 0.973 334 N HN 0.491 nan 8.380 nan 0.000 0.448 335 A N -0.178 122.672 122.820 0.049 0.000 2.587 335 A HA 0.749 5.069 4.320 0.000 0.000 0.293 335 A C -1.393 176.199 177.584 0.013 0.000 1.087 335 A CA -0.551 51.499 52.037 0.023 0.000 0.692 335 A CB 1.536 20.553 19.000 0.029 0.000 1.291 335 A HN 0.066 nan 8.150 nan 0.000 0.407 336 I N 0.203 120.780 120.570 0.011 0.000 2.827 336 I HA 0.675 4.846 4.170 0.000 0.000 0.298 336 I C 0.144 176.282 176.117 0.035 0.000 1.235 336 I CA -0.730 60.579 61.300 0.016 0.000 1.021 336 I CB 2.006 40.013 38.000 0.011 0.000 1.259 336 I HN 1.020 nan 8.210 nan 0.000 0.427 337 A N 4.911 127.734 122.820 0.004 0.000 2.440 337 A HA 0.357 4.677 4.320 0.000 0.000 0.251 337 A C -0.172 177.439 177.584 0.045 0.000 1.089 337 A CA 0.116 52.129 52.037 -0.039 0.000 0.779 337 A CB -0.088 18.861 19.000 -0.085 0.000 1.022 337 A HN 0.803 nan 8.150 nan 0.000 0.492 338 F N -0.181 119.709 119.950 -0.101 0.000 2.767 338 F HA 0.578 5.105 4.527 0.000 0.000 0.323 338 F C -0.376 175.424 175.800 -0.001 0.000 1.091 338 F CA -0.721 57.234 58.000 -0.076 0.000 1.192 338 F CB 0.132 39.058 39.000 -0.124 0.000 1.056 338 F HN 0.500 nan 8.300 nan 0.000 0.571 339 Y N 0.790 120.722 120.300 -0.613 0.000 2.565 339 Y HA 0.555 5.105 4.550 0.000 0.000 0.330 339 Y C -1.458 174.212 175.900 -0.383 0.000 1.150 339 Y CA -1.269 56.574 58.100 -0.427 0.000 1.055 339 Y CB 1.613 39.715 38.460 -0.597 0.000 1.337 339 Y HN 0.030 nan 8.280 nan 0.000 0.457 340 S N 4.451 119.597 115.700 -0.924 0.000 2.546 340 S HA 0.727 5.197 4.470 0.000 0.000 0.274 340 S C -2.495 171.518 174.600 -0.978 0.000 1.121 340 S CA -0.382 57.352 58.200 -0.776 0.000 0.887 340 S CB 1.345 64.269 63.200 -0.460 0.000 1.094 340 S HN 0.708 nan 8.310 nan 0.000 0.474 341 Y N 1.597 121.244 120.300 -1.088 0.000 2.479 341 Y HA 0.537 5.087 4.550 0.000 0.000 0.338 341 Y C -0.951 174.451 175.900 -0.829 0.000 1.055 341 Y CA -0.254 57.291 58.100 -0.926 0.000 1.023 341 Y CB 2.184 40.086 38.460 -0.931 0.000 1.287 341 Y HN 0.667 nan 8.280 nan 0.000 0.447 342 T N 6.800 120.727 114.554 -1.046 0.000 2.792 342 T HA 0.442 4.792 4.350 0.000 0.000 0.280 342 T C -0.800 173.386 174.700 -0.856 0.000 0.990 342 T CA -0.384 61.268 62.100 -0.748 0.000 0.960 342 T CB 0.133 68.735 68.868 -0.444 0.000 0.939 342 T HN 0.330 nan 8.240 nan 0.000 0.439 343 F N 1.693 121.466 119.950 -0.295 0.000 2.459 343 F HA 0.336 4.863 4.527 0.000 0.000 0.346 343 F C 1.484 177.201 175.800 -0.138 0.000 1.128 343 F CA -0.129 57.796 58.000 -0.125 0.000 1.268 343 F CB 0.485 39.462 39.000 -0.038 0.000 1.161 343 F HN 0.425 nan 8.300 nan 0.000 0.583 344 S N 0.000 115.782 115.700 0.136 0.000 2.498 344 S HA 0.000 4.470 4.470 0.000 0.000 0.327 344 S CA 0.000 58.238 58.200 0.064 0.000 1.107 344 S CB 0.000 63.234 63.200 0.056 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517