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 1qmh_1_B DATA FIRST_RESID 5 DATA SEQUENCE MIALDGAQGE GGGQILRSAL SLSMITGQPF TITSIRAGRA KPGLLRQHLT DATA SEQUENCE AVKAATEICG ATVEGAELGS QRLLFRPGTV RGGDYRFAIG SAGSCTLVLQ DATA SEQUENCE TVLPALWFAD GPSRVEVSGG TDNPSAPPAD FIRRVLEPLL AKIGIHQQTT DATA SEQUENCE LLRHGFYPAG GGVVATEVSP VASFNTLQLG ERGNIVQMRG EVLLAGVPRH DATA SEQUENCE VAEREIATLA GSFSLHEQNI HNLPRDQGPG NTVSLEVESE NITERFFVVG DATA SEQUENCE EKRVSAEVVA AQLVKEVKRY LASTAAVGEY LADQLVLPMA LAGAGEFTVA DATA SEQUENCE HPSCHLLTNI AVVERFLPVR FSLIETDGVT RVSIE 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.291 176.300 -0.015 0.000 1.140 5 M CA 0.000 55.301 55.300 0.002 0.000 0.988 5 M CB 0.000 32.606 32.600 0.010 0.000 1.302 6 I N 2.816 123.372 120.570 -0.024 0.000 2.471 6 I HA 0.365 4.535 4.170 0.000 0.000 0.286 6 I C 0.537 176.666 176.117 0.019 0.000 1.079 6 I CA 0.095 61.345 61.300 -0.084 0.000 1.398 6 I CB 1.281 39.107 38.000 -0.291 0.000 1.403 6 I HN 0.689 nan 8.210 nan 0.000 0.530 7 A N 8.195 131.014 122.820 -0.001 0.000 2.318 7 A HA 0.819 5.139 4.320 0.000 0.000 0.324 7 A C -0.767 176.838 177.584 0.036 0.000 1.170 7 A CA -0.510 51.553 52.037 0.043 0.000 0.810 7 A CB 0.680 19.690 19.000 0.016 0.000 1.198 7 A HN 0.664 nan 8.150 nan 0.000 0.484 8 L N 2.316 123.587 121.223 0.081 0.000 2.365 8 L HA 0.424 4.764 4.340 0.000 0.000 0.273 8 L C -0.474 176.423 176.870 0.045 0.000 1.000 8 L CA -0.808 54.063 54.840 0.052 0.000 0.819 8 L CB 2.085 44.187 42.059 0.072 0.000 1.284 8 L HN 0.782 nan 8.230 nan 0.000 0.418 9 D N 2.092 122.503 120.400 0.018 0.000 2.274 9 D HA 0.137 4.777 4.640 0.000 0.000 0.239 9 D C 0.758 177.061 176.300 0.005 0.000 1.104 9 D CA -0.391 53.616 54.000 0.012 0.000 0.840 9 D CB 2.267 43.068 40.800 0.002 0.000 1.100 9 D HN 0.718 nan 8.370 nan 0.000 0.477 10 G N 2.543 111.347 108.800 0.006 0.000 3.061 10 G HA2 0.159 4.119 3.960 0.000 0.000 0.208 10 G HA3 0.159 4.119 3.960 0.000 0.000 0.208 10 G C 0.890 175.777 174.900 -0.021 0.000 1.175 10 G CA 0.372 45.467 45.100 -0.009 0.000 0.812 10 G HN 0.553 nan 8.290 nan 0.000 0.523 11 A N -0.193 122.616 122.820 -0.017 0.000 2.390 11 A HA 0.327 4.647 4.320 0.000 0.000 0.232 11 A C 1.283 178.853 177.584 -0.024 0.000 1.233 11 A CA -0.036 51.988 52.037 -0.021 0.000 0.907 11 A CB -0.096 18.894 19.000 -0.017 0.000 0.967 11 A HN 0.546 nan 8.150 nan 0.000 0.512 12 Q N -0.795 118.991 119.800 -0.023 0.000 2.432 12 Q HA 0.422 4.762 4.340 0.000 0.000 0.264 12 Q C 1.026 177.004 176.000 -0.037 0.000 1.035 12 Q CA 0.133 55.920 55.803 -0.026 0.000 0.908 12 Q CB 0.270 28.994 28.738 -0.023 0.000 1.280 12 Q HN 0.853 nan 8.270 nan 0.000 0.455 13 G N 3.042 111.818 108.800 -0.040 0.000 2.692 13 G HA2 -0.535 3.425 3.960 0.000 0.000 0.339 13 G HA3 -0.535 3.425 3.960 0.000 0.000 0.339 13 G C 0.728 175.584 174.900 -0.073 0.000 1.226 13 G CA 1.085 46.152 45.100 -0.056 0.000 0.979 13 G HN 1.068 nan 8.290 nan 0.000 0.549 14 E N 1.134 121.274 120.200 -0.101 0.000 2.150 14 E HA 0.308 4.658 4.350 0.000 0.000 0.193 14 E C 2.041 178.600 176.600 -0.070 0.000 0.985 14 E CA 1.662 57.987 56.400 -0.125 0.000 0.814 14 E CB -0.872 28.700 29.700 -0.212 0.000 0.752 14 E HN 2.436 nan 8.360 nan 0.000 0.466 15 G N -0.337 108.433 108.800 -0.050 0.000 2.225 15 G HA2 -0.089 3.871 3.960 0.000 0.000 0.264 15 G HA3 -0.089 3.871 3.960 0.000 0.000 0.264 15 G C 0.317 175.197 174.900 -0.034 0.000 1.060 15 G CA 0.329 45.407 45.100 -0.037 0.000 0.833 15 G HN 0.865 nan 8.290 nan 0.000 0.498 16 G N -1.653 107.131 108.800 -0.027 0.000 3.183 16 G HA2 0.707 4.667 3.960 0.000 0.000 0.247 16 G HA3 0.707 4.667 3.960 0.000 0.000 0.247 16 G C 1.218 176.086 174.900 -0.053 0.000 1.211 16 G CA 0.581 45.664 45.100 -0.029 0.000 0.835 16 G HN 1.145 nan 8.290 nan 0.000 0.604 17 G N -0.723 108.063 108.800 -0.023 0.000 2.448 17 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 17 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 17 G C 1.473 176.382 174.900 0.014 0.000 1.127 17 G CA 1.469 46.566 45.100 -0.005 0.000 0.766 17 G HN 0.565 nan 8.290 nan 0.000 0.552 18 Q N -0.140 119.675 119.800 0.025 0.000 2.061 18 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 18 Q C 2.514 178.487 176.000 -0.044 0.000 0.984 18 Q CA 1.318 57.123 55.803 0.004 0.000 0.846 18 Q CB -0.224 28.551 28.738 0.061 0.000 0.902 18 Q HN 0.555 nan 8.270 nan 0.000 0.421 19 I N 0.606 121.151 120.570 -0.043 0.000 2.118 19 I HA -0.323 3.847 4.170 0.000 0.000 0.241 19 I C 2.353 178.400 176.117 -0.117 0.000 1.070 19 I CA 0.864 62.120 61.300 -0.073 0.000 1.327 19 I CB -0.474 37.494 38.000 -0.053 0.000 1.034 19 I HN 0.318 nan 8.210 nan 0.000 0.405 20 L N 1.076 122.245 121.223 -0.090 0.000 1.971 20 L HA -0.244 4.096 4.340 0.000 0.000 0.215 20 L C 2.647 179.432 176.870 -0.143 0.000 1.072 20 L CA 1.914 56.703 54.840 -0.085 0.000 0.758 20 L CB -0.733 41.292 42.059 -0.055 0.000 0.889 20 L HN 0.106 nan 8.230 nan 0.000 0.433 21 R N -0.811 119.622 120.500 -0.111 0.000 2.091 21 R HA -0.135 4.205 4.340 0.000 0.000 0.238 21 R C 2.143 178.313 176.300 -0.217 0.000 1.136 21 R CA 1.701 57.712 56.100 -0.148 0.000 0.959 21 R CB -0.592 29.650 30.300 -0.097 0.000 0.856 21 R HN 0.472 nan 8.270 nan 0.000 0.437 22 S N 0.622 116.192 115.700 -0.217 0.000 2.406 22 S HA -0.027 4.443 4.470 0.000 0.000 0.228 22 S C 2.059 176.393 174.600 -0.444 0.000 1.020 22 S CA 0.887 58.924 58.200 -0.272 0.000 0.965 22 S CB 0.024 63.102 63.200 -0.203 0.000 0.798 22 S HN 0.446 nan 8.310 nan 0.000 0.488 23 A N 1.896 124.407 122.820 -0.515 0.000 1.898 23 A HA 0.059 4.379 4.320 0.000 0.000 0.216 23 A C 2.085 179.156 177.584 -0.854 0.000 1.181 23 A CA 0.912 52.399 52.037 -0.916 0.000 0.620 23 A CB -0.746 17.544 19.000 -1.184 0.000 0.819 23 A HN 0.418 nan 8.150 nan 0.000 0.442 24 L N -0.193 120.705 121.223 -0.540 0.000 1.971 24 L HA -0.263 4.077 4.340 0.000 0.000 0.215 24 L C 2.957 179.589 176.870 -0.396 0.000 1.072 24 L CA 1.850 56.406 54.840 -0.474 0.000 0.758 24 L CB -0.708 41.080 42.059 -0.452 0.000 0.889 24 L HN 0.379 nan 8.230 nan 0.000 0.433 25 S N 0.131 115.607 115.700 -0.373 0.000 2.359 25 S HA -0.214 4.256 4.470 0.000 0.000 0.223 25 S C 1.953 176.333 174.600 -0.367 0.000 1.039 25 S CA 1.523 59.526 58.200 -0.329 0.000 1.042 25 S CB -0.543 62.468 63.200 -0.316 0.000 0.915 25 S HN 0.280 nan 8.310 nan 0.000 0.439 26 L N 1.069 121.952 121.223 -0.567 0.000 2.083 26 L HA -0.101 4.239 4.340 0.000 0.000 0.209 26 L C 2.777 179.302 176.870 -0.575 0.000 1.083 26 L CA 1.228 55.656 54.840 -0.686 0.000 0.752 26 L CB -0.580 40.773 42.059 -1.176 0.000 0.899 26 L HN 0.346 nan 8.230 nan 0.000 0.433 27 S N -0.212 115.162 115.700 -0.544 0.000 2.368 27 S HA -0.208 4.262 4.470 0.000 0.000 0.225 27 S C 2.087 176.765 174.600 0.130 0.000 1.030 27 S CA 1.276 59.520 58.200 0.072 0.000 0.999 27 S CB -0.098 63.394 63.200 0.486 0.000 0.844 27 S HN 0.259 nan 8.310 nan 0.000 0.459 28 M N 0.407 120.059 119.600 0.086 0.000 2.065 28 M HA -0.117 4.363 4.480 0.000 0.000 0.259 28 M C 2.135 178.436 176.300 0.000 0.000 1.069 28 M CA 1.785 57.139 55.300 0.090 0.000 1.110 28 M CB -0.646 31.983 32.600 0.048 0.000 1.328 28 M HN 0.366 nan 8.290 nan 0.000 0.405 29 I N -0.138 120.363 120.570 -0.116 0.000 2.127 29 I HA -0.294 3.876 4.170 0.000 0.000 0.241 29 I C 2.572 178.553 176.117 -0.227 0.000 1.075 29 I CA 2.004 63.148 61.300 -0.259 0.000 1.334 29 I CB -0.533 37.192 38.000 -0.458 0.000 1.040 29 I HN 0.450 nan 8.210 nan 0.000 0.405 30 T N -2.497 111.982 114.554 -0.126 0.000 3.067 30 T HA 0.250 4.600 4.350 0.000 0.000 0.257 30 T C 1.593 176.314 174.700 0.035 0.000 1.105 30 T CA 0.505 62.578 62.100 -0.045 0.000 1.104 30 T CB 0.427 69.330 68.868 0.057 0.000 0.925 30 T HN 0.562 nan 8.240 nan 0.000 0.498 31 G N 1.067 109.910 108.800 0.071 0.000 2.176 31 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 31 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 31 G C -0.152 174.824 174.900 0.126 0.000 0.979 31 G CA -0.060 45.093 45.100 0.087 0.000 0.641 31 G HN 0.657 nan 8.290 nan 0.000 0.530 32 Q N 1.562 121.480 119.800 0.197 0.000 2.279 32 Q HA 0.413 4.753 4.340 0.000 0.000 0.256 32 Q C -2.112 174.087 176.000 0.332 0.000 0.937 32 Q CA -1.691 54.247 55.803 0.224 0.000 0.933 32 Q CB 1.707 30.578 28.738 0.222 0.000 1.189 32 Q HN 0.301 nan 8.270 nan 0.000 0.417 33 P HA 0.225 nan 4.420 nan 0.000 0.276 33 P C -1.029 176.482 177.300 0.352 0.000 1.261 33 P CA -0.177 63.072 63.100 0.250 0.000 0.800 33 P CB 0.536 32.282 31.700 0.078 0.000 1.066 34 F N -3.261 116.810 119.950 0.203 0.000 2.713 34 F HA 0.696 5.223 4.527 -0.000 0.000 0.311 34 F C -1.348 174.527 175.800 0.125 0.000 1.141 34 F CA -0.832 57.255 58.000 0.144 0.000 0.939 34 F CB 0.740 39.882 39.000 0.238 0.000 1.325 34 F HN 0.077 nan 8.300 nan 0.000 0.453 35 T N 2.785 117.408 114.554 0.115 0.000 2.908 35 T HA 0.721 5.071 4.350 0.000 0.000 0.290 35 T C -1.419 173.419 174.700 0.231 0.000 1.034 35 T CA -0.569 61.546 62.100 0.025 0.000 1.010 35 T CB 1.831 70.708 68.868 0.015 0.000 1.068 35 T HN 0.860 nan 8.240 nan 0.000 0.481 36 I N 2.486 123.166 120.570 0.184 0.000 2.571 36 I HA 0.561 4.731 4.170 0.000 0.000 0.289 36 I C -0.402 175.767 176.117 0.087 0.000 1.115 36 I CA -0.383 61.034 61.300 0.195 0.000 1.045 36 I CB 1.768 39.939 38.000 0.285 0.000 1.238 36 I HN 0.798 nan 8.210 nan 0.000 0.424 37 T N 1.511 116.099 114.554 0.056 0.000 2.949 37 T HA 0.481 4.831 4.350 0.000 0.000 0.287 37 T C 0.257 174.966 174.700 0.014 0.000 1.034 37 T CA -0.421 61.695 62.100 0.027 0.000 1.018 37 T CB 1.477 70.356 68.868 0.019 0.000 1.135 37 T HN 0.714 nan 8.240 nan 0.000 0.532 38 S N 0.010 115.712 115.700 0.003 0.000 3.628 38 S HA -0.138 4.332 4.470 0.000 0.000 0.373 38 S C 0.302 174.893 174.600 -0.016 0.000 0.968 38 S CA -0.050 58.146 58.200 -0.006 0.000 1.215 38 S CB -2.066 61.130 63.200 -0.006 0.000 0.912 38 S HN 0.700 nan 8.310 nan 0.000 0.495 39 I N 1.385 121.942 120.570 -0.022 0.000 2.587 39 I HA 0.073 4.243 4.170 0.000 0.000 0.284 39 I C 1.404 177.480 176.117 -0.069 0.000 1.134 39 I CA 0.114 61.383 61.300 -0.051 0.000 1.410 39 I CB 0.175 38.136 38.000 -0.064 0.000 1.392 39 I HN 0.381 nan 8.210 nan 0.000 0.545 40 R N 3.624 124.077 120.500 -0.079 0.000 3.405 40 R HA -0.277 4.063 4.340 0.000 0.000 0.258 40 R C 1.298 177.575 176.300 -0.038 0.000 1.030 40 R CA 0.447 56.507 56.100 -0.068 0.000 0.691 40 R CB -1.710 28.527 30.300 -0.105 0.000 1.093 40 R HN 0.863 nan 8.270 nan 0.000 0.448 41 A N -0.037 122.766 122.820 -0.028 0.000 1.972 41 A HA -0.069 4.251 4.320 0.000 0.000 0.219 41 A C 2.268 179.844 177.584 -0.012 0.000 1.169 41 A CA 1.724 53.750 52.037 -0.017 0.000 0.635 41 A CB -0.306 18.686 19.000 -0.014 0.000 0.810 41 A HN 0.587 nan 8.150 nan 0.000 0.446 42 G N -0.784 108.008 108.800 -0.013 0.000 2.572 42 G HA2 0.033 3.993 3.960 0.000 0.000 0.216 42 G HA3 0.033 3.993 3.960 0.000 0.000 0.216 42 G C 0.875 175.773 174.900 -0.003 0.000 1.133 42 G CA -0.368 44.727 45.100 -0.008 0.000 0.791 42 G HN 0.330 nan 8.290 nan 0.000 0.538 43 R N 0.103 120.601 120.500 -0.002 0.000 2.861 43 R HA 0.236 4.576 4.340 0.000 0.000 0.268 43 R C 1.719 178.026 176.300 0.011 0.000 1.027 43 R CA 0.412 56.516 56.100 0.007 0.000 1.163 43 R CB -0.059 30.247 30.300 0.011 0.000 1.060 43 R HN 0.068 nan 8.270 nan 0.000 0.483 44 A N 2.501 125.331 122.820 0.016 0.000 1.859 44 A HA -0.192 4.128 4.320 0.000 0.000 0.217 44 A C 0.332 177.928 177.584 0.019 0.000 1.198 44 A CA 1.533 53.580 52.037 0.017 0.000 0.629 44 A CB -0.163 18.849 19.000 0.021 0.000 0.830 44 A HN 0.564 nan 8.150 nan 0.000 0.446 45 K N 0.702 121.118 120.400 0.026 0.000 2.414 45 K HA 0.361 4.681 4.320 0.000 0.000 0.251 45 K C -2.867 173.752 176.600 0.031 0.000 1.037 45 K CA -1.938 54.366 56.287 0.030 0.000 0.980 45 K CB 1.700 34.223 32.500 0.038 0.000 1.280 45 K HN 0.321 nan 8.250 nan 0.000 0.451 46 P HA 0.246 nan 4.420 nan 0.000 0.278 46 P C 0.421 177.720 177.300 -0.002 0.000 1.258 46 P CA 0.185 63.287 63.100 0.003 0.000 0.811 46 P CB 1.135 32.834 31.700 -0.001 0.000 1.063 47 G N 0.380 109.163 108.800 -0.028 0.000 2.642 47 G HA2 -0.218 3.742 3.960 0.000 0.000 0.231 47 G HA3 -0.218 3.742 3.960 0.000 0.000 0.231 47 G C -0.646 174.223 174.900 -0.051 0.000 1.338 47 G CA -0.502 44.574 45.100 -0.039 0.000 0.883 47 G HN 0.605 nan 8.290 nan 0.000 0.570 48 L N 0.629 121.840 121.223 -0.020 0.000 2.534 48 L HA 0.294 4.634 4.340 0.000 0.000 0.271 48 L C 1.125 178.087 176.870 0.153 0.000 1.178 48 L CA 0.024 54.893 54.840 0.049 0.000 0.907 48 L CB -0.123 41.964 42.059 0.047 0.000 1.164 48 L HN 0.404 nan 8.230 nan 0.000 0.482 49 L N 3.244 124.701 121.223 0.390 0.000 2.347 49 L HA 0.410 4.750 4.340 0.000 0.000 0.268 49 L C 1.525 178.452 176.870 0.095 0.000 1.019 49 L CA -0.883 54.090 54.840 0.222 0.000 0.806 49 L CB 1.149 43.322 42.059 0.189 0.000 1.339 49 L HN 0.557 nan 8.230 nan 0.000 0.463 50 R N 0.056 120.563 120.500 0.012 0.000 2.094 50 R HA -0.231 4.109 4.340 0.000 0.000 0.239 50 R C 2.200 178.459 176.300 -0.069 0.000 1.137 50 R CA 2.378 58.466 56.100 -0.020 0.000 0.943 50 R CB -0.251 30.035 30.300 -0.023 0.000 0.850 50 R HN 0.711 nan 8.270 nan 0.000 0.433 51 Q N -0.281 119.419 119.800 -0.165 0.000 2.084 51 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 51 Q C 1.517 177.363 176.000 -0.257 0.000 0.978 51 Q CA 2.101 57.762 55.803 -0.237 0.000 0.844 51 Q CB -0.369 28.187 28.738 -0.303 0.000 0.898 51 Q HN 0.606 nan 8.270 nan 0.000 0.426 52 H N 0.363 119.416 119.070 -0.028 0.000 2.321 52 H HA -0.097 4.459 4.556 0.000 0.000 0.300 52 H C 2.054 177.355 175.328 -0.046 0.000 1.087 52 H CA 1.330 57.355 56.048 -0.039 0.000 1.319 52 H CB 0.013 29.759 29.762 -0.025 0.000 1.379 52 H HN 0.127 nan 8.280 nan 0.000 0.501 53 L N 0.487 121.751 121.223 0.069 0.000 2.012 53 L HA -0.187 4.153 4.340 0.000 0.000 0.210 53 L C 2.313 179.174 176.870 -0.015 0.000 1.073 53 L CA 1.865 56.722 54.840 0.029 0.000 0.748 53 L CB -1.230 40.846 42.059 0.028 0.000 0.891 53 L HN 0.338 nan 8.230 nan 0.000 0.431 54 T N -0.484 114.047 114.554 -0.039 0.000 2.759 54 T HA -0.205 4.145 4.350 0.000 0.000 0.269 54 T C 1.894 176.513 174.700 -0.136 0.000 1.042 54 T CA 1.331 63.390 62.100 -0.069 0.000 1.140 54 T CB -0.314 68.516 68.868 -0.064 0.000 0.864 54 T HN 0.441 nan 8.240 nan 0.000 0.455 55 A N 0.744 123.490 122.820 -0.123 0.000 1.929 55 A HA 0.061 4.381 4.320 0.000 0.000 0.216 55 A C 2.553 180.032 177.584 -0.174 0.000 1.176 55 A CA 0.860 52.790 52.037 -0.178 0.000 0.628 55 A CB -0.715 18.209 19.000 -0.127 0.000 0.816 55 A HN 0.361 nan 8.150 nan 0.000 0.444 56 V N 0.515 120.374 119.914 -0.091 0.000 2.427 56 V HA -0.245 3.875 4.120 0.000 0.000 0.248 56 V C 2.507 178.595 176.094 -0.010 0.000 1.051 56 V CA 2.258 64.529 62.300 -0.049 0.000 1.048 56 V CB -0.633 31.200 31.823 0.017 0.000 0.666 56 V HN 0.677 nan 8.190 nan 0.000 0.456 57 K N 0.566 120.940 120.400 -0.042 0.000 2.026 57 K HA -0.191 4.129 4.320 0.000 0.000 0.208 57 K C 2.207 178.743 176.600 -0.107 0.000 1.048 57 K CA 1.671 57.939 56.287 -0.032 0.000 0.929 57 K CB -0.327 32.164 32.500 -0.014 0.000 0.713 57 K HN 0.411 nan 8.250 nan 0.000 0.439 58 A N 1.085 123.690 122.820 -0.357 0.000 1.902 58 A HA -0.103 4.217 4.320 0.000 0.000 0.217 58 A C 2.327 179.652 177.584 -0.432 0.000 1.181 58 A CA 1.895 53.458 52.037 -0.790 0.000 0.623 58 A CB -0.756 17.320 19.000 -1.541 0.000 0.818 58 A HN 0.508 nan 8.150 nan 0.000 0.443 59 A N -1.020 121.640 122.820 -0.267 0.000 1.902 59 A HA -0.081 4.239 4.320 0.000 0.000 0.217 59 A C 2.300 179.949 177.584 0.107 0.000 1.181 59 A CA 2.275 54.260 52.037 -0.086 0.000 0.623 59 A CB -1.264 17.688 19.000 -0.080 0.000 0.818 59 A HN 0.428 nan 8.150 nan 0.000 0.443 60 T N -0.480 114.163 114.554 0.148 0.000 2.746 60 T HA -0.163 4.187 4.350 0.000 0.000 0.267 60 T C 1.849 176.582 174.700 0.056 0.000 1.039 60 T CA 1.567 63.740 62.100 0.122 0.000 1.142 60 T CB -0.234 68.688 68.868 0.091 0.000 0.866 60 T HN 0.737 nan 8.240 nan 0.000 0.444 61 E N 1.024 121.258 120.200 0.057 0.000 2.153 61 E HA -0.114 4.236 4.350 0.000 0.000 0.194 61 E C 2.189 178.838 176.600 0.082 0.000 0.988 61 E CA 0.959 57.424 56.400 0.108 0.000 0.811 61 E CB -0.228 29.605 29.700 0.222 0.000 0.746 61 E HN 0.745 nan 8.360 nan 0.000 0.466 62 I N -1.197 119.340 120.570 -0.055 0.000 2.876 62 I HA -0.000 4.170 4.170 0.000 0.000 0.264 62 I C 2.054 178.198 176.117 0.045 0.000 1.204 62 I CA 0.660 61.894 61.300 -0.110 0.000 1.485 62 I CB -0.159 37.641 38.000 -0.334 0.000 1.103 62 I HN 0.226 nan 8.210 nan 0.000 0.446 63 C N 0.132 119.461 119.300 0.047 0.000 3.243 63 C HA 0.679 5.139 4.460 0.000 0.000 0.286 63 C C 1.495 176.495 174.990 0.016 0.000 1.373 63 C CA -0.145 58.904 59.018 0.051 0.000 1.749 63 C CB -0.806 26.973 27.740 0.064 0.000 2.313 63 C HN 0.745 nan 8.230 nan 0.000 0.644 64 G N 1.717 110.527 108.800 0.017 0.000 2.333 64 G HA2 0.232 4.192 3.960 0.000 0.000 0.296 64 G HA3 0.232 4.192 3.960 0.000 0.000 0.296 64 G C 0.202 175.054 174.900 -0.079 0.000 1.059 64 G CA 0.471 45.566 45.100 -0.009 0.000 1.050 64 G HN 1.571 nan 8.290 nan 0.000 0.508 65 A N 0.005 122.735 122.820 -0.150 0.000 2.286 65 A HA 0.841 5.161 4.320 0.000 0.000 0.286 65 A C 0.749 178.174 177.584 -0.265 0.000 1.097 65 A CA 0.379 52.219 52.037 -0.329 0.000 0.821 65 A CB 0.823 19.381 19.000 -0.737 0.000 1.076 65 A HN 0.810 nan 8.150 nan 0.000 0.490 66 T N 1.468 115.843 114.554 -0.298 0.000 2.728 66 T HA 0.503 4.853 4.350 0.000 0.000 0.296 66 T C -0.487 174.064 174.700 -0.248 0.000 0.940 66 T CA -0.045 61.931 62.100 -0.208 0.000 1.013 66 T CB 0.291 69.067 68.868 -0.153 0.000 0.912 66 T HN 0.437 nan 8.240 nan 0.000 0.484 67 V N 4.121 123.939 119.914 -0.161 0.000 2.709 67 V HA 0.475 4.595 4.120 0.000 0.000 0.308 67 V C -0.313 175.747 176.094 -0.057 0.000 1.062 67 V CA -0.988 61.249 62.300 -0.105 0.000 0.901 67 V CB 2.242 34.042 31.823 -0.038 0.000 1.003 67 V HN 0.819 nan 8.190 nan 0.000 0.425 68 E N 1.961 122.132 120.200 -0.048 0.000 2.199 68 E HA 0.644 4.994 4.350 0.000 0.000 0.269 68 E C 0.680 177.269 176.600 -0.019 0.000 0.899 68 E CA -0.035 56.346 56.400 -0.032 0.000 0.772 68 E CB 1.899 31.576 29.700 -0.039 0.000 1.155 68 E HN 1.057 nan 8.360 nan 0.000 0.408 69 G N 1.775 110.570 108.800 -0.009 0.000 2.157 69 G HA2 -0.307 3.653 3.960 0.000 0.000 0.239 69 G HA3 -0.307 3.653 3.960 0.000 0.000 0.239 69 G C 0.491 175.395 174.900 0.008 0.000 0.982 69 G CA -0.078 45.021 45.100 -0.003 0.000 0.650 69 G HN 0.686 nan 8.290 nan 0.000 0.527 70 A N 0.350 123.178 122.820 0.015 0.000 3.052 70 A HA 0.540 4.860 4.320 0.000 0.000 0.266 70 A C 0.634 178.232 177.584 0.022 0.000 1.855 70 A CA 0.684 52.737 52.037 0.026 0.000 1.473 70 A CB -0.106 18.916 19.000 0.036 0.000 1.038 70 A HN 0.344 nan 8.150 nan 0.000 0.619 71 E N -0.068 120.145 120.200 0.020 0.000 2.392 71 E HA 0.398 4.748 4.350 0.000 0.000 0.269 71 E C -0.557 176.058 176.600 0.025 0.000 0.924 71 E CA -0.885 55.528 56.400 0.020 0.000 0.784 71 E CB 1.263 30.971 29.700 0.014 0.000 1.292 71 E HN 0.419 nan 8.360 nan 0.000 0.447 72 L N 1.073 122.311 121.223 0.026 0.000 2.559 72 L HA 0.082 4.422 4.340 0.000 0.000 0.274 72 L C 1.469 178.354 176.870 0.026 0.000 1.205 72 L CA 1.377 56.235 54.840 0.031 0.000 0.907 72 L CB -0.305 41.771 42.059 0.028 0.000 1.153 72 L HN 0.998 nan 8.230 nan 0.000 0.490 73 G N 2.013 110.830 108.800 0.029 0.000 2.253 73 G HA2 -0.323 3.637 3.960 0.000 0.000 0.251 73 G HA3 -0.323 3.637 3.960 0.000 0.000 0.251 73 G C 0.507 175.413 174.900 0.010 0.000 0.998 73 G CA 0.334 45.445 45.100 0.018 0.000 0.621 73 G HN 0.705 nan 8.290 nan 0.000 0.524 74 S N 0.034 115.740 115.700 0.011 0.000 2.563 74 S HA 0.396 4.866 4.470 0.000 0.000 0.284 74 S C 1.070 175.668 174.600 -0.003 0.000 1.331 74 S CA 1.120 59.322 58.200 0.004 0.000 1.047 74 S CB 0.898 64.102 63.200 0.006 0.000 0.859 74 S HN 0.470 nan 8.310 nan 0.000 0.514 75 Q N 1.684 121.481 119.800 -0.005 0.000 2.171 75 Q HA 0.259 4.599 4.340 0.000 0.000 0.218 75 Q C 0.101 176.100 176.000 -0.002 0.000 0.822 75 Q CA -0.092 55.705 55.803 -0.009 0.000 0.987 75 Q CB 0.660 29.393 28.738 -0.008 0.000 1.144 75 Q HN 0.633 nan 8.270 nan 0.000 0.494 76 R N 0.809 121.310 120.500 0.000 0.000 2.564 76 R HA 0.560 4.900 4.340 0.000 0.000 0.284 76 R C -2.160 174.140 176.300 -0.001 0.000 1.031 76 R CA -0.580 55.523 56.100 0.004 0.000 0.904 76 R CB 1.377 31.677 30.300 0.000 0.000 1.199 76 R HN 0.063 nan 8.270 nan 0.000 0.443 77 L N 4.539 125.760 121.223 -0.003 0.000 2.409 77 L HA 0.638 4.978 4.340 0.000 0.000 0.262 77 L C -2.009 174.806 176.870 -0.091 0.000 0.992 77 L CA -0.691 54.132 54.840 -0.028 0.000 0.817 77 L CB 2.214 44.270 42.059 -0.006 0.000 1.350 77 L HN 0.756 nan 8.230 nan 0.000 0.411 78 L N 3.557 124.716 121.223 -0.107 0.000 2.354 78 L HA 0.696 5.036 4.340 0.000 0.000 0.269 78 L C -1.901 174.860 176.870 -0.182 0.000 1.005 78 L CA -0.569 54.165 54.840 -0.177 0.000 0.819 78 L CB 1.875 43.872 42.059 -0.104 0.000 1.311 78 L HN 0.755 nan 8.230 nan 0.000 0.423 79 F N 4.227 123.883 119.950 -0.490 0.000 2.588 79 F HA 0.541 5.068 4.527 -0.000 0.000 0.318 79 F C -1.021 174.641 175.800 -0.230 0.000 1.155 79 F CA -0.505 57.265 58.000 -0.383 0.000 0.967 79 F CB 1.367 40.011 39.000 -0.594 0.000 1.236 79 F HN 0.408 nan 8.300 nan 0.000 0.455 80 R N 7.372 127.554 120.500 -0.531 0.000 2.472 80 R HA 0.380 4.720 4.340 0.000 0.000 0.294 80 R C -2.835 173.200 176.300 -0.443 0.000 1.243 80 R CA -2.052 53.870 56.100 -0.297 0.000 1.023 80 R CB 1.721 31.903 30.300 -0.198 0.000 1.157 80 R HN 0.330 nan 8.270 nan 0.000 0.530 81 P HA 0.069 nan 4.420 nan 0.000 0.269 81 P C -0.154 177.079 177.300 -0.111 0.000 1.209 81 P CA 0.089 63.055 63.100 -0.222 0.000 0.776 81 P CB 1.405 33.147 31.700 0.069 0.000 0.876 82 G N 1.483 110.230 108.800 -0.087 0.000 2.606 82 G HA2 0.323 4.284 3.960 0.000 0.000 0.262 82 G HA3 0.323 4.284 3.960 0.000 0.000 0.262 82 G C -0.587 174.323 174.900 0.016 0.000 1.394 82 G CA -0.419 44.663 45.100 -0.029 0.000 1.044 82 G HN 0.418 nan 8.290 nan 0.000 0.553 83 T N 0.553 115.127 114.554 0.032 0.000 2.888 83 T HA 0.252 4.602 4.350 0.000 0.000 0.301 83 T C 0.485 175.230 174.700 0.074 0.000 1.001 83 T CA -0.157 61.976 62.100 0.056 0.000 1.147 83 T CB 1.020 69.922 68.868 0.057 0.000 0.931 83 T HN 0.253 nan 8.240 nan 0.000 0.541 84 V N 6.010 125.981 119.914 0.094 0.000 2.521 84 V HA 0.167 4.287 4.120 0.000 0.000 0.286 84 V C 0.893 177.062 176.094 0.125 0.000 1.034 84 V CA 0.081 62.445 62.300 0.107 0.000 1.045 84 V CB 0.178 32.077 31.823 0.127 0.000 0.974 84 V HN 0.690 nan 8.190 nan 0.000 0.480 85 R N 3.125 123.715 120.500 0.150 0.000 2.532 85 R HA 0.554 4.894 4.340 0.000 0.000 0.295 85 R C 0.354 176.794 176.300 0.235 0.000 0.968 85 R CA -0.458 55.748 56.100 0.176 0.000 0.916 85 R CB 1.895 32.304 30.300 0.181 0.000 1.124 85 R HN 0.860 nan 8.270 nan 0.000 0.463 86 G N 0.157 109.059 108.800 0.169 0.000 2.539 86 G HA2 0.542 4.502 3.960 0.000 0.000 0.258 86 G HA3 0.542 4.502 3.960 0.000 0.000 0.258 86 G C -0.189 174.781 174.900 0.116 0.000 1.202 86 G CA 0.125 45.328 45.100 0.172 0.000 0.851 86 G HN 0.717 nan 8.290 nan 0.000 0.556 87 G N -0.414 108.409 108.800 0.037 0.000 2.323 87 G HA2 0.365 4.325 3.960 0.000 0.000 0.291 87 G HA3 0.365 4.325 3.960 0.000 0.000 0.291 87 G C -2.005 172.669 174.900 -0.377 0.000 1.278 87 G CA -0.549 44.410 45.100 -0.235 0.000 0.860 87 G HN 0.649 nan 8.290 nan 0.000 0.504 88 D N 0.113 120.192 120.400 -0.535 0.000 2.440 88 D HA 0.584 5.224 4.640 0.000 0.000 0.239 88 D C -1.167 174.772 176.300 -0.602 0.000 1.084 88 D CA -0.143 53.608 54.000 -0.414 0.000 0.843 88 D CB 1.025 41.685 40.800 -0.232 0.000 1.097 88 D HN 0.222 nan 8.370 nan 0.000 0.531 89 Y N 1.761 121.947 120.300 -0.190 0.000 2.457 89 Y HA 0.541 5.091 4.550 0.000 0.000 0.333 89 Y C 0.679 176.231 175.900 -0.580 0.000 1.119 89 Y CA -0.856 56.995 58.100 -0.414 0.000 1.143 89 Y CB 1.585 39.739 38.460 -0.511 0.000 1.230 89 Y HN 0.042 nan 8.280 nan 0.000 0.469 90 R N 1.942 122.091 120.500 -0.584 0.000 2.538 90 R HA 0.561 4.901 4.340 0.000 0.000 0.292 90 R C -2.066 173.906 176.300 -0.547 0.000 1.008 90 R CA -0.649 55.172 56.100 -0.464 0.000 0.896 90 R CB 1.327 31.505 30.300 -0.204 0.000 1.187 90 R HN 0.474 nan 8.270 nan 0.000 0.440 91 F N 0.938 120.914 119.950 0.043 0.000 2.532 91 F HA 0.680 5.207 4.527 0.000 0.000 0.321 91 F C 0.080 175.882 175.800 0.004 0.000 1.089 91 F CA -1.125 56.888 58.000 0.021 0.000 0.926 91 F CB 2.114 41.118 39.000 0.006 0.000 1.168 91 F HN 0.448 nan 8.300 nan 0.000 0.459 92 A N 2.963 125.887 122.820 0.173 0.000 2.304 92 A HA 0.707 5.027 4.320 0.000 0.000 0.314 92 A C 0.202 177.826 177.584 0.067 0.000 1.187 92 A CA -0.496 51.591 52.037 0.085 0.000 0.810 92 A CB 0.385 19.417 19.000 0.053 0.000 1.183 92 A HN 0.647 nan 8.150 nan 0.000 0.487 93 I N 1.751 122.344 120.570 0.038 0.000 3.265 93 I HA 0.204 4.374 4.170 0.000 0.000 0.282 93 I C 1.649 177.765 176.117 -0.002 0.000 1.207 93 I CA 1.024 62.329 61.300 0.008 0.000 1.449 93 I CB -2.256 35.737 38.000 -0.012 0.000 1.121 93 I HN 0.927 nan 8.210 nan 0.000 0.442 94 G N 2.218 111.019 108.800 0.001 0.000 2.591 94 G HA2 -0.400 3.560 3.960 0.000 0.000 0.298 94 G HA3 -0.400 3.560 3.960 0.000 0.000 0.298 94 G C 0.711 175.600 174.900 -0.018 0.000 1.195 94 G CA 2.376 47.472 45.100 -0.007 0.000 0.989 94 G HN 0.830 nan 8.290 nan 0.000 0.551 95 S N -0.855 114.831 115.700 -0.023 0.000 3.612 95 S HA -0.081 4.389 4.470 0.000 0.000 0.540 95 S C 2.018 176.592 174.600 -0.044 0.000 1.808 95 S CA 3.321 61.501 58.200 -0.034 0.000 3.733 95 S CB -1.261 61.924 63.200 -0.026 0.000 1.911 95 S HN 2.672 nan 8.310 nan 0.000 1.007 96 A N 1.796 124.594 122.820 -0.035 0.000 2.044 96 A HA 0.549 4.869 4.320 0.000 0.000 0.213 96 A C 1.827 179.436 177.584 0.041 0.000 1.169 96 A CA 0.895 52.927 52.037 -0.008 0.000 0.724 96 A CB -1.431 17.610 19.000 0.068 0.000 0.840 96 A HN 2.189 nan 8.150 nan 0.000 0.463 97 G N 1.153 109.960 108.800 0.012 0.000 2.572 97 G HA2 0.085 4.045 3.960 0.000 0.000 0.254 97 G HA3 0.085 4.045 3.960 0.000 0.000 0.254 97 G C 0.395 175.287 174.900 -0.013 0.000 0.688 97 G CA 0.730 45.822 45.100 -0.013 0.000 1.025 97 G HN 1.084 nan 8.290 nan 0.000 0.313 98 S N 1.554 117.238 115.700 -0.027 0.000 2.523 98 S HA 0.161 4.631 4.470 0.000 0.000 0.275 98 S C 1.558 176.132 174.600 -0.044 0.000 1.281 98 S CA -0.281 57.896 58.200 -0.039 0.000 1.050 98 S CB 0.928 64.095 63.200 -0.054 0.000 0.937 98 S HN 0.643 nan 8.310 nan 0.000 0.492 99 C N 3.819 123.093 119.300 -0.043 0.000 2.425 99 C HA -0.047 4.413 4.460 0.000 0.000 0.277 99 C C 2.810 177.784 174.990 -0.026 0.000 1.280 99 C CA 1.072 60.073 59.018 -0.029 0.000 1.744 99 C CB -1.897 25.823 27.740 -0.034 0.000 1.989 99 C HN 1.009 nan 8.230 nan 0.000 0.491 100 T N 1.961 116.493 114.554 -0.037 0.000 2.699 100 T HA -0.175 4.175 4.350 0.000 0.000 0.268 100 T C 1.625 176.311 174.700 -0.023 0.000 1.036 100 T CA 1.455 63.544 62.100 -0.019 0.000 1.147 100 T CB -0.337 68.514 68.868 -0.028 0.000 0.862 100 T HN 0.524 nan 8.240 nan 0.000 0.446 101 L N 0.514 121.712 121.223 -0.042 0.000 2.141 101 L HA -0.054 4.286 4.340 0.000 0.000 0.209 101 L C 2.594 179.419 176.870 -0.075 0.000 1.094 101 L CA 0.700 55.507 54.840 -0.054 0.000 0.763 101 L CB -0.687 41.336 42.059 -0.060 0.000 0.908 101 L HN 0.168 nan 8.230 nan 0.000 0.437 102 V N 0.046 119.916 119.914 -0.073 0.000 2.323 102 V HA -0.237 3.883 4.120 0.000 0.000 0.244 102 V C 2.439 178.476 176.094 -0.094 0.000 1.041 102 V CA 1.348 63.582 62.300 -0.110 0.000 1.025 102 V CB -0.297 31.476 31.823 -0.083 0.000 0.656 102 V HN 0.299 nan 8.190 nan 0.000 0.451 103 L N -0.405 120.800 121.223 -0.029 0.000 1.990 103 L HA -0.322 4.018 4.340 0.000 0.000 0.213 103 L C 2.694 179.539 176.870 -0.042 0.000 1.072 103 L CA 2.019 56.857 54.840 -0.004 0.000 0.755 103 L CB -0.692 41.386 42.059 0.030 0.000 0.889 103 L HN 0.368 nan 8.230 nan 0.000 0.432 104 Q N -1.001 118.773 119.800 -0.043 0.000 2.226 104 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 104 Q C 2.082 178.000 176.000 -0.137 0.000 0.975 104 Q CA 1.838 57.601 55.803 -0.068 0.000 0.866 104 Q CB -0.058 28.649 28.738 -0.052 0.000 0.915 104 Q HN 0.539 nan 8.270 nan 0.000 0.440 105 T N -0.248 114.216 114.554 -0.150 0.000 2.851 105 T HA -0.083 4.267 4.350 0.000 0.000 0.262 105 T C 1.913 176.477 174.700 -0.227 0.000 1.043 105 T CA 1.457 63.437 62.100 -0.200 0.000 1.140 105 T CB 0.035 68.781 68.868 -0.203 0.000 0.872 105 T HN 0.320 nan 8.240 nan 0.000 0.446 106 V N -0.654 119.138 119.914 -0.203 0.000 3.125 106 V HA 0.283 4.403 4.120 0.000 0.000 0.249 106 V C 2.224 178.192 176.094 -0.209 0.000 1.113 106 V CA 0.441 62.621 62.300 -0.199 0.000 1.106 106 V CB -1.019 30.706 31.823 -0.163 0.000 0.768 106 V HN 0.334 nan 8.190 nan 0.000 0.468 107 L N 0.434 121.535 121.223 -0.203 0.000 2.042 107 L HA -0.045 4.295 4.340 0.000 0.000 0.210 107 L C 0.112 176.522 176.870 -0.767 0.000 1.076 107 L CA 2.016 56.703 54.840 -0.256 0.000 0.749 107 L CB -1.840 40.187 42.059 -0.053 0.000 0.893 107 L HN 0.372 nan 8.230 nan 0.000 0.432 108 P HA -0.114 nan 4.420 nan 0.000 0.219 108 P C 1.401 178.208 177.300 -0.821 0.000 1.150 108 P CA 1.572 63.596 63.100 -1.793 0.000 0.814 108 P CB 0.017 31.049 31.700 -1.112 0.000 0.787 109 A N -0.253 122.326 122.820 -0.403 0.000 1.930 109 A HA -0.105 4.215 4.320 0.000 0.000 0.217 109 A C 2.107 179.701 177.584 0.018 0.000 1.175 109 A CA 1.134 53.117 52.037 -0.090 0.000 0.627 109 A CB -1.651 17.294 19.000 -0.091 0.000 0.815 109 A HN 0.121 nan 8.150 nan 0.000 0.443 110 L N -1.211 119.953 121.223 -0.099 0.000 2.450 110 L HA -0.167 4.173 4.340 0.000 0.000 0.224 110 L C 2.045 178.993 176.870 0.130 0.000 1.149 110 L CA 0.224 55.087 54.840 0.039 0.000 0.816 110 L CB -0.466 41.621 42.059 0.047 0.000 0.932 110 L HN 0.594 nan 8.230 nan 0.000 0.449 111 W N -0.819 120.520 121.300 0.066 0.000 2.519 111 W HA -0.059 4.601 4.660 -0.000 0.000 0.266 111 W C 1.504 177.799 176.519 -0.374 0.000 1.253 111 W CA 0.243 57.496 57.345 -0.154 0.000 1.274 111 W CB -0.801 28.526 29.460 -0.222 0.000 1.114 111 W HN 0.118 nan 8.180 nan 0.000 0.596 112 F N -0.047 120.034 119.950 0.219 0.000 2.647 112 F HA 0.484 5.011 4.527 0.000 0.000 0.300 112 F C 1.331 177.199 175.800 0.113 0.000 1.106 112 F CA -0.672 57.426 58.000 0.164 0.000 1.313 112 F CB -0.736 38.354 39.000 0.151 0.000 1.007 112 F HN -0.321 nan 8.300 nan 0.000 0.536 113 A N 0.420 123.362 122.820 0.203 0.000 2.366 113 A HA 0.199 4.519 4.320 0.000 0.000 0.249 113 A C 1.074 178.734 177.584 0.126 0.000 1.084 113 A CA -0.037 52.096 52.037 0.161 0.000 0.794 113 A CB 0.148 19.238 19.000 0.150 0.000 1.034 113 A HN 0.344 nan 8.150 nan 0.000 0.491 114 D N -0.324 120.145 120.400 0.114 0.000 2.336 114 D HA 0.360 5.000 4.640 0.000 0.000 0.229 114 D C 0.497 176.838 176.300 0.069 0.000 1.061 114 D CA 0.844 54.897 54.000 0.087 0.000 0.875 114 D CB -0.159 40.688 40.800 0.079 0.000 0.904 114 D HN 0.825 nan 8.370 nan 0.000 0.525 115 G N -0.850 107.994 108.800 0.074 0.000 2.430 115 G HA2 0.415 4.375 3.960 0.000 0.000 0.300 115 G HA3 0.415 4.375 3.960 0.000 0.000 0.300 115 G C -3.163 171.775 174.900 0.062 0.000 1.330 115 G CA -1.124 44.007 45.100 0.053 0.000 0.813 115 G HN -0.137 nan 8.290 nan 0.000 0.487 116 P HA 0.435 nan 4.420 nan 0.000 0.271 116 P C -0.379 176.961 177.300 0.067 0.000 1.233 116 P CA 0.030 63.161 63.100 0.052 0.000 0.789 116 P CB 1.079 32.796 31.700 0.029 0.000 0.951 117 S N 0.060 115.812 115.700 0.087 0.000 2.651 117 S HA 0.717 5.187 4.470 0.000 0.000 0.279 117 S C -0.912 173.741 174.600 0.089 0.000 1.148 117 S CA -0.821 57.446 58.200 0.112 0.000 0.837 117 S CB 2.228 65.557 63.200 0.216 0.000 1.138 117 S HN 0.484 nan 8.310 nan 0.000 0.478 118 R N 0.894 121.447 120.500 0.088 0.000 2.522 118 R HA 0.629 4.969 4.340 0.000 0.000 0.283 118 R C -2.312 174.046 176.300 0.097 0.000 1.074 118 R CA -0.386 55.751 56.100 0.060 0.000 0.925 118 R CB 1.287 31.590 30.300 0.005 0.000 1.205 118 R HN 0.499 nan 8.270 nan 0.000 0.436 119 V N 3.869 123.847 119.914 0.107 0.000 2.417 119 V HA 0.370 4.490 4.120 0.000 0.000 0.291 119 V C -0.319 175.801 176.094 0.043 0.000 1.024 119 V CA -0.603 61.764 62.300 0.112 0.000 0.861 119 V CB 1.527 33.468 31.823 0.197 0.000 0.985 119 V HN 0.782 nan 8.190 nan 0.000 0.436 120 E N 4.306 124.492 120.200 -0.024 0.000 2.187 120 E HA 0.729 5.079 4.350 0.000 0.000 0.268 120 E C -1.845 174.754 176.600 -0.002 0.000 0.896 120 E CA -0.466 55.921 56.400 -0.022 0.000 0.766 120 E CB 2.224 31.894 29.700 -0.049 0.000 1.142 120 E HN 0.442 nan 8.360 nan 0.000 0.408 121 V N 2.780 122.715 119.914 0.035 0.000 2.823 121 V HA 0.513 4.633 4.120 0.000 0.000 0.312 121 V C -0.534 175.572 176.094 0.020 0.000 1.072 121 V CA -0.734 61.608 62.300 0.069 0.000 0.937 121 V CB 2.014 33.901 31.823 0.105 0.000 1.013 121 V HN 0.820 nan 8.190 nan 0.000 0.430 122 S N 1.366 117.081 115.700 0.025 0.000 2.542 122 S HA 1.026 5.496 4.470 0.000 0.000 0.293 122 S C -0.127 174.470 174.600 -0.004 0.000 1.089 122 S CA 0.043 58.241 58.200 -0.003 0.000 0.961 122 S CB 2.103 65.301 63.200 -0.003 0.000 1.062 122 S HN 1.965 nan 8.310 nan 0.000 0.483 123 G N 0.575 109.362 108.800 -0.022 0.000 2.334 123 G HA2 0.423 4.383 3.960 0.000 0.000 0.249 123 G HA3 0.423 4.383 3.960 0.000 0.000 0.249 123 G C -0.169 174.707 174.900 -0.040 0.000 1.327 123 G CA -0.384 44.702 45.100 -0.023 0.000 0.979 123 G HN 1.345 nan 8.290 nan 0.000 0.471 124 G N -0.736 108.045 108.800 -0.032 0.000 2.415 124 G HA2 0.564 4.524 3.960 0.000 0.000 0.269 124 G HA3 0.564 4.524 3.960 0.000 0.000 0.269 124 G C 0.998 175.848 174.900 -0.083 0.000 1.209 124 G CA 1.282 46.360 45.100 -0.037 0.000 0.835 124 G HN 1.644 nan 8.290 nan 0.000 0.534 125 T N -1.320 113.147 114.554 -0.145 0.000 2.964 125 T HA 0.196 4.546 4.350 0.000 0.000 0.249 125 T C 0.043 174.627 174.700 -0.193 0.000 1.000 125 T CA 0.144 62.130 62.100 -0.190 0.000 0.992 125 T CB 0.555 69.250 68.868 -0.288 0.000 1.087 125 T HN 0.329 nan 8.240 nan 0.000 0.489 126 D N 2.032 122.305 120.400 -0.212 0.000 2.421 126 D HA 0.478 5.118 4.640 0.000 0.000 0.254 126 D C -1.357 174.954 176.300 0.017 0.000 1.238 126 D CA -0.421 53.491 54.000 -0.148 0.000 0.919 126 D CB 0.897 41.486 40.800 -0.353 0.000 1.152 126 D HN 0.113 nan 8.370 nan 0.000 0.552 127 N N 2.225 120.923 118.700 -0.004 0.000 2.238 127 N HA 0.352 5.092 4.740 0.000 0.000 0.302 127 N C -2.099 173.357 175.510 -0.090 0.000 1.072 127 N CA -2.273 50.766 53.050 -0.018 0.000 0.792 127 N CB 2.698 41.127 38.487 -0.097 0.000 1.425 127 N HN -0.078 nan 8.380 nan 0.000 0.478 128 P HA -0.092 nan 4.420 nan 0.000 0.219 128 P C 1.000 178.222 177.300 -0.129 0.000 1.146 128 P CA 1.268 64.314 63.100 -0.089 0.000 0.808 128 P CB 0.249 31.901 31.700 -0.079 0.000 0.779 129 S N -2.228 113.355 115.700 -0.195 0.000 2.603 129 S HA 0.377 4.847 4.470 0.000 0.000 0.220 129 S C 0.719 175.216 174.600 -0.171 0.000 0.967 129 S CA 0.171 58.273 58.200 -0.164 0.000 0.920 129 S CB -0.435 62.662 63.200 -0.171 0.000 0.773 129 S HN 0.105 nan 8.310 nan 0.000 0.529 130 A N 1.172 123.869 122.820 -0.204 0.000 2.612 130 A HA 0.734 5.054 4.320 0.000 0.000 0.293 130 A C -3.221 174.136 177.584 -0.378 0.000 1.075 130 A CA -1.764 50.091 52.037 -0.302 0.000 0.680 130 A CB 0.405 19.244 19.000 -0.269 0.000 1.279 130 A HN 0.201 nan 8.150 nan 0.000 0.411 131 P HA 0.338 nan 4.420 nan 0.000 0.265 131 P C -2.527 174.442 177.300 -0.553 0.000 1.193 131 P CA -0.536 62.173 63.100 -0.652 0.000 0.765 131 P CB -0.509 30.580 31.700 -1.020 0.000 0.823 132 P HA 0.010 nan 4.420 nan 0.000 0.271 132 P C 0.759 177.858 177.300 -0.335 0.000 1.233 132 P CA -0.060 62.787 63.100 -0.421 0.000 0.789 132 P CB 0.295 31.746 31.700 -0.416 0.000 0.951 133 A N 0.895 123.594 122.820 -0.201 0.000 1.978 133 A HA -0.236 4.084 4.320 0.000 0.000 0.220 133 A C 1.882 179.420 177.584 -0.077 0.000 1.170 133 A CA 1.778 53.748 52.037 -0.112 0.000 0.636 133 A CB -1.416 17.510 19.000 -0.122 0.000 0.810 133 A HN 0.559 nan 8.150 nan 0.000 0.448 134 D N -1.302 119.028 120.400 -0.117 0.000 2.271 134 D HA -0.179 4.461 4.640 0.000 0.000 0.207 134 D C 1.459 177.775 176.300 0.027 0.000 0.983 134 D CA 1.277 55.264 54.000 -0.021 0.000 0.878 134 D CB -0.177 40.668 40.800 0.075 0.000 0.920 134 D HN 0.569 nan 8.370 nan 0.000 0.479 135 F N 1.364 121.153 119.950 -0.268 0.000 2.202 135 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 135 F C 1.969 177.775 175.800 0.010 0.000 1.082 135 F CA 0.941 58.891 58.000 -0.083 0.000 1.313 135 F CB -0.200 38.661 39.000 -0.232 0.000 1.024 135 F HN -0.122 nan 8.300 nan 0.000 0.495 136 I N 0.342 120.969 120.570 0.095 0.000 2.113 136 I HA -0.293 3.877 4.170 0.000 0.000 0.238 136 I C 2.741 178.806 176.117 -0.087 0.000 1.070 136 I CA 1.859 63.172 61.300 0.021 0.000 1.332 136 I CB -0.638 37.418 38.000 0.093 0.000 1.044 136 I HN 0.038 nan 8.210 nan 0.000 0.402 137 R N 0.966 121.441 120.500 -0.042 0.000 2.075 137 R HA -0.109 4.231 4.340 0.000 0.000 0.232 137 R C 2.460 178.712 176.300 -0.080 0.000 1.126 137 R CA 1.378 57.450 56.100 -0.046 0.000 0.963 137 R CB -0.064 30.228 30.300 -0.013 0.000 0.858 137 R HN 0.275 nan 8.270 nan 0.000 0.435 138 R N -0.577 119.880 120.500 -0.072 0.000 2.153 138 R HA -0.001 4.340 4.340 0.000 0.000 0.218 138 R C 1.906 178.103 176.300 -0.173 0.000 1.072 138 R CA 1.079 57.139 56.100 -0.068 0.000 0.990 138 R CB 0.286 30.613 30.300 0.045 0.000 0.889 138 R HN 0.153 nan 8.270 nan 0.000 0.452 139 V N -0.244 119.454 119.914 -0.360 0.000 2.840 139 V HA -0.049 4.071 4.120 0.000 0.000 0.234 139 V C 1.691 177.506 176.094 -0.464 0.000 1.159 139 V CA 0.351 62.345 62.300 -0.510 0.000 1.194 139 V CB -0.284 30.997 31.823 -0.903 0.000 0.971 139 V HN 0.081 nan 8.190 nan 0.000 0.494 140 L N 0.535 121.400 121.223 -0.595 0.000 2.044 140 L HA -0.018 4.322 4.340 0.000 0.000 0.205 140 L C 2.330 179.103 176.870 -0.163 0.000 1.075 140 L CA 2.003 56.658 54.840 -0.308 0.000 0.747 140 L CB -0.597 41.365 42.059 -0.162 0.000 0.903 140 L HN 0.341 nan 8.230 nan 0.000 0.435 141 E N -0.288 119.833 120.200 -0.131 0.000 2.097 141 E HA -0.219 4.131 4.350 0.000 0.000 0.196 141 E C -0.505 176.046 176.600 -0.082 0.000 1.000 141 E CA 1.692 58.044 56.400 -0.081 0.000 0.804 141 E CB -1.008 28.664 29.700 -0.047 0.000 0.740 141 E HN 0.489 nan 8.360 nan 0.000 0.454 142 P HA -0.173 nan 4.420 nan 0.000 0.216 142 P C 1.284 178.543 177.300 -0.069 0.000 1.150 142 P CA 1.153 64.214 63.100 -0.066 0.000 0.837 142 P CB -0.006 31.654 31.700 -0.066 0.000 0.786 143 L N -1.544 119.627 121.223 -0.086 0.000 2.027 143 L HA -0.136 4.204 4.340 0.000 0.000 0.206 143 L C 2.540 179.353 176.870 -0.095 0.000 1.074 143 L CA 1.289 56.083 54.840 -0.076 0.000 0.745 143 L CB -1.033 40.977 42.059 -0.081 0.000 0.898 143 L HN -0.065 nan 8.230 nan 0.000 0.433 144 L N -0.227 120.920 121.223 -0.127 0.000 2.046 144 L HA -0.210 4.130 4.340 0.000 0.000 0.208 144 L C 2.903 179.623 176.870 -0.251 0.000 1.077 144 L CA 1.163 55.873 54.840 -0.216 0.000 0.747 144 L CB -0.845 41.062 42.059 -0.253 0.000 0.896 144 L HN 0.260 nan 8.230 nan 0.000 0.432 145 A N 0.224 122.944 122.820 -0.167 0.000 1.978 145 A HA -0.233 4.087 4.320 0.000 0.000 0.220 145 A C 2.297 179.826 177.584 -0.091 0.000 1.170 145 A CA 1.765 53.732 52.037 -0.117 0.000 0.636 145 A CB -0.354 18.664 19.000 0.029 0.000 0.810 145 A HN 0.365 nan 8.150 nan 0.000 0.448 146 K N -0.764 119.594 120.400 -0.070 0.000 2.296 146 K HA 0.140 4.460 4.320 0.000 0.000 0.200 146 K C 1.254 177.824 176.600 -0.051 0.000 1.048 146 K CA 0.866 57.130 56.287 -0.039 0.000 0.966 146 K CB -0.144 32.345 32.500 -0.019 0.000 0.754 146 K HN 0.533 nan 8.250 nan 0.000 0.466 147 I N 0.128 120.645 120.570 -0.089 0.000 3.444 147 I HA -0.027 4.143 4.170 0.000 0.000 0.287 147 I C 1.016 177.063 176.117 -0.117 0.000 1.302 147 I CA 0.493 61.765 61.300 -0.047 0.000 1.368 147 I CB 0.107 38.093 38.000 -0.024 0.000 1.048 147 I HN 0.361 nan 8.210 nan 0.000 0.487 148 G N 1.507 110.141 108.800 -0.277 0.000 2.141 148 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 148 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 148 G C 0.154 174.510 174.900 -0.906 0.000 0.984 148 G CA -0.509 44.324 45.100 -0.445 0.000 0.660 148 G HN 0.302 nan 8.290 nan 0.000 0.525 149 I N 1.685 121.716 120.570 -0.900 0.000 2.297 149 I HA 0.341 4.511 4.170 0.000 0.000 0.291 149 I C 0.199 175.756 176.117 -0.933 0.000 1.033 149 I CA -0.796 59.905 61.300 -0.998 0.000 1.253 149 I CB 0.720 38.050 38.000 -1.117 0.000 1.396 149 I HN 0.155 nan 8.210 nan 0.000 0.476 150 H N 6.053 124.936 119.070 -0.312 0.000 2.685 150 H HA 0.384 4.940 4.556 0.000 0.000 0.286 150 H C -0.618 174.653 175.328 -0.095 0.000 1.102 150 H CA -0.634 55.309 56.048 -0.175 0.000 1.254 150 H CB 0.542 30.222 29.762 -0.137 0.000 1.397 150 H HN 0.523 nan 8.280 nan 0.000 0.473 151 Q N 1.999 121.819 119.800 0.033 0.000 2.379 151 Q HA 0.497 4.837 4.340 0.000 0.000 0.278 151 Q C -1.366 174.671 176.000 0.061 0.000 1.068 151 Q CA -1.424 54.428 55.803 0.082 0.000 0.816 151 Q CB 2.635 31.467 28.738 0.158 0.000 1.387 151 Q HN 0.367 nan 8.270 nan 0.000 0.413 152 Q N 1.103 120.939 119.800 0.059 0.000 2.274 152 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 152 Q C -1.610 174.411 176.000 0.034 0.000 1.015 152 Q CA -0.107 55.717 55.803 0.035 0.000 0.775 152 Q CB 2.534 31.284 28.738 0.021 0.000 1.256 152 Q HN 0.752 nan 8.270 nan 0.000 0.442 153 T N 3.194 117.764 114.554 0.026 0.000 2.829 153 T HA 0.710 5.060 4.350 0.000 0.000 0.282 153 T C -0.648 174.052 174.700 -0.000 0.000 0.990 153 T CA -0.387 61.723 62.100 0.018 0.000 1.028 153 T CB 1.218 70.100 68.868 0.023 0.000 0.951 153 T HN 0.604 nan 8.240 nan 0.000 0.460 154 T N 3.784 118.332 114.554 -0.010 0.000 2.824 154 T HA 0.403 4.753 4.350 0.000 0.000 0.282 154 T C -0.524 174.145 174.700 -0.052 0.000 0.993 154 T CA -0.770 61.316 62.100 -0.024 0.000 0.967 154 T CB 0.965 69.821 68.868 -0.019 0.000 0.960 154 T HN 0.260 nan 8.240 nan 0.000 0.441 155 L N 4.660 125.840 121.223 -0.071 0.000 2.295 155 L HA 0.306 4.646 4.340 0.000 0.000 0.288 155 L C 1.061 177.855 176.870 -0.127 0.000 1.079 155 L CA 0.142 54.892 54.840 -0.150 0.000 0.830 155 L CB 0.400 42.331 42.059 -0.214 0.000 1.200 155 L HN 0.747 nan 8.230 nan 0.000 0.438 156 L N 3.223 124.376 121.223 -0.116 0.000 2.209 156 L HA 0.111 4.451 4.340 0.000 0.000 0.207 156 L C 1.039 177.866 176.870 -0.072 0.000 1.094 156 L CA 0.584 55.382 54.840 -0.071 0.000 0.790 156 L CB -0.011 42.017 42.059 -0.051 0.000 0.932 156 L HN 0.572 nan 8.230 nan 0.000 0.447 157 R N -0.981 119.438 120.500 -0.135 0.000 2.680 157 R HA 0.324 4.664 4.340 0.000 0.000 0.269 157 R C -1.194 174.970 176.300 -0.228 0.000 1.026 157 R CA -0.657 55.390 56.100 -0.088 0.000 0.889 157 R CB 1.680 31.961 30.300 -0.032 0.000 1.241 157 R HN 0.005 nan 8.270 nan 0.000 0.463 158 H N 0.302 119.335 119.070 -0.062 0.000 2.479 158 H HA 0.381 4.937 4.556 -0.000 0.000 0.335 158 H C -0.277 174.934 175.328 -0.194 0.000 1.142 158 H CA -0.400 55.517 56.048 -0.219 0.000 1.234 158 H CB 2.131 31.689 29.762 -0.341 0.000 1.503 158 H HN 0.760 nan 8.280 nan 0.000 0.510 159 G N 2.808 111.484 108.800 -0.208 0.000 2.744 159 G HA2 0.381 4.341 3.960 0.000 0.000 0.309 159 G HA3 0.381 4.341 3.960 0.000 0.000 0.309 159 G C -1.046 173.752 174.900 -0.170 0.000 1.328 159 G CA -0.413 44.630 45.100 -0.096 0.000 1.034 159 G HN 0.319 nan 8.290 nan 0.000 0.518 160 F N 1.889 121.887 119.950 0.080 0.000 2.424 160 F HA 0.283 4.810 4.527 -0.000 0.000 0.356 160 F C 0.753 176.608 175.800 0.091 0.000 1.110 160 F CA -0.801 57.256 58.000 0.094 0.000 1.161 160 F CB 0.892 39.938 39.000 0.076 0.000 1.115 160 F HN 0.533 nan 8.300 nan 0.000 0.507 161 Y N 6.759 127.143 120.300 0.140 0.000 2.987 161 Y HA -0.043 4.507 4.550 0.000 0.000 0.339 161 Y C -1.134 174.826 175.900 0.101 0.000 1.272 161 Y CA -1.115 57.036 58.100 0.085 0.000 1.562 161 Y CB 0.549 39.041 38.460 0.055 0.000 1.253 161 Y HN 0.406 nan 8.280 nan 0.000 0.604 162 P HA 0.167 nan 4.420 nan 0.000 0.257 162 P C -0.788 176.239 177.300 -0.455 0.000 1.325 162 P CA 0.351 62.853 63.100 -0.996 0.000 0.850 162 P CB -0.063 31.226 31.700 -0.686 0.000 1.324 163 A N -0.091 122.626 122.820 -0.171 0.000 2.293 163 A HA 0.654 4.974 4.320 0.000 0.000 0.302 163 A C 0.816 178.374 177.584 -0.045 0.000 1.119 163 A CA -0.124 51.867 52.037 -0.077 0.000 0.823 163 A CB 0.652 19.650 19.000 -0.004 0.000 1.097 163 A HN 0.221 nan 8.150 nan 0.000 0.491 164 G N -0.978 107.798 108.800 -0.039 0.000 2.849 164 G HA2 0.541 4.501 3.960 0.000 0.000 0.174 164 G HA3 0.541 4.501 3.960 0.000 0.000 0.174 164 G C 0.950 175.841 174.900 -0.014 0.000 1.370 164 G CA -0.055 45.029 45.100 -0.028 0.000 1.040 164 G HN 2.177 nan 8.290 nan 0.000 0.582 165 G N -2.023 106.768 108.800 -0.015 0.000 2.254 165 G HA2 0.089 4.049 3.960 0.000 0.000 0.225 165 G HA3 0.089 4.049 3.960 0.000 0.000 0.225 165 G C 0.873 175.762 174.900 -0.018 0.000 1.003 165 G CA 0.598 45.696 45.100 -0.004 0.000 0.622 165 G HN 1.622 nan 8.290 nan 0.000 0.507 166 G N -0.778 107.994 108.800 -0.047 0.000 2.599 166 G HA2 0.619 4.579 3.960 0.000 0.000 0.264 166 G HA3 0.619 4.579 3.960 0.000 0.000 0.264 166 G C -0.544 174.307 174.900 -0.081 0.000 1.200 166 G CA 0.345 45.392 45.100 -0.089 0.000 0.896 166 G HN 1.139 nan 8.290 nan 0.000 0.536 167 V N 0.140 119.993 119.914 -0.101 0.000 2.668 167 V HA 0.436 4.556 4.120 0.000 0.000 0.304 167 V C -0.455 175.580 176.094 -0.098 0.000 1.071 167 V CA -0.602 61.653 62.300 -0.076 0.000 0.894 167 V CB 1.704 33.495 31.823 -0.053 0.000 1.008 167 V HN 0.585 nan 8.190 nan 0.000 0.425 168 V N 2.976 122.848 119.914 -0.070 0.000 2.680 168 V HA 0.938 5.058 4.120 0.000 0.000 0.309 168 V C 0.108 176.186 176.094 -0.027 0.000 1.052 168 V CA -0.549 61.714 62.300 -0.062 0.000 0.908 168 V CB 2.026 33.816 31.823 -0.055 0.000 1.001 168 V HN 1.037 nan 8.190 nan 0.000 0.431 169 A N 2.444 125.252 122.820 -0.020 0.000 2.353 169 A HA 0.818 5.138 4.320 0.000 0.000 0.299 169 A C -0.306 177.286 177.584 0.014 0.000 1.089 169 A CA -0.465 51.570 52.037 -0.003 0.000 0.736 169 A CB 1.439 20.432 19.000 -0.012 0.000 1.195 169 A HN 0.724 nan 8.150 nan 0.000 0.447 170 T N 2.153 116.729 114.554 0.038 0.000 2.829 170 T HA 0.461 4.811 4.350 0.000 0.000 0.280 170 T C -0.463 174.275 174.700 0.064 0.000 0.999 170 T CA -0.348 61.785 62.100 0.055 0.000 0.983 170 T CB 1.353 70.270 68.868 0.081 0.000 0.968 170 T HN 0.674 nan 8.240 nan 0.000 0.446 171 E N 1.643 121.879 120.200 0.060 0.000 2.191 171 E HA 0.609 4.959 4.350 0.000 0.000 0.278 171 E C -0.909 175.746 176.600 0.092 0.000 0.972 171 E CA -0.714 55.725 56.400 0.064 0.000 0.804 171 E CB 1.561 31.283 29.700 0.038 0.000 1.110 171 E HN 0.279 nan 8.360 nan 0.000 0.394 172 V N 1.585 121.565 119.914 0.110 0.000 2.876 172 V HA 0.451 4.571 4.120 0.000 0.000 0.312 172 V C -0.447 175.714 176.094 0.112 0.000 1.085 172 V CA -0.860 61.526 62.300 0.145 0.000 0.945 172 V CB 2.272 34.222 31.823 0.212 0.000 1.017 172 V HN 0.587 nan 8.190 nan 0.000 0.428 173 S N 2.982 118.742 115.700 0.100 0.000 2.513 173 S HA 0.700 5.170 4.470 0.000 0.000 0.299 173 S C -2.806 171.820 174.600 0.043 0.000 1.087 173 S CA -1.152 57.085 58.200 0.062 0.000 1.012 173 S CB 2.181 65.406 63.200 0.041 0.000 1.044 173 S HN 0.618 nan 8.310 nan 0.000 0.485 174 P HA 0.151 nan 4.420 nan 0.000 0.269 174 P C -0.724 176.486 177.300 -0.150 0.000 1.209 174 P CA -0.403 62.673 63.100 -0.040 0.000 0.776 174 P CB 0.299 31.988 31.700 -0.019 0.000 0.876 175 V N 2.166 121.886 119.914 -0.325 0.000 2.637 175 V HA 0.149 4.269 4.120 0.000 0.000 0.296 175 V C 1.520 177.402 176.094 -0.353 0.000 1.046 175 V CA 0.859 62.865 62.300 -0.488 0.000 1.066 175 V CB 0.332 31.579 31.823 -0.960 0.000 0.968 175 V HN 0.733 nan 8.190 nan 0.000 0.483 176 A N 3.732 126.396 122.820 -0.260 0.000 1.956 176 A HA 0.334 4.654 4.320 0.000 0.000 0.212 176 A C 1.052 178.542 177.584 -0.157 0.000 1.188 176 A CA 0.764 52.710 52.037 -0.152 0.000 0.675 176 A CB 0.260 19.210 19.000 -0.082 0.000 0.845 176 A HN 0.721 nan 8.150 nan 0.000 0.455 177 S N -1.595 113.958 115.700 -0.244 0.000 2.563 177 S HA 0.567 5.037 4.470 0.000 0.000 0.279 177 S C -1.511 172.938 174.600 -0.251 0.000 1.155 177 S CA -0.748 57.355 58.200 -0.161 0.000 0.928 177 S CB 0.338 63.500 63.200 -0.062 0.000 1.107 177 S HN 0.171 nan 8.310 nan 0.000 0.462 178 F N 3.405 123.330 119.950 -0.043 0.000 2.382 178 F HA 0.516 5.043 4.527 0.000 0.000 0.331 178 F C 1.160 176.934 175.800 -0.043 0.000 1.121 178 F CA -0.096 57.870 58.000 -0.058 0.000 1.183 178 F CB 0.883 39.876 39.000 -0.012 0.000 1.207 178 F HN 0.482 nan 8.300 nan 0.000 0.555 179 N N -0.233 118.562 118.700 0.159 0.000 2.312 179 N HA 0.264 5.004 4.740 0.000 0.000 0.296 179 N C -1.205 174.351 175.510 0.076 0.000 1.193 179 N CA -0.665 52.433 53.050 0.081 0.000 0.773 179 N CB 1.662 40.168 38.487 0.032 0.000 1.435 179 N HN 0.333 nan 8.380 nan 0.000 0.484 180 T N 1.391 115.974 114.554 0.049 0.000 2.727 180 T HA 0.210 4.560 4.350 0.000 0.000 0.295 180 T C 0.399 175.120 174.700 0.036 0.000 0.915 180 T CA -0.210 61.911 62.100 0.035 0.000 1.066 180 T CB 0.005 68.885 68.868 0.020 0.000 0.891 180 T HN 0.144 nan 8.240 nan 0.000 0.516 181 L N 4.527 125.778 121.223 0.047 0.000 2.276 181 L HA 0.356 4.696 4.340 0.000 0.000 0.286 181 L C -0.015 176.895 176.870 0.067 0.000 1.061 181 L CA -0.411 54.461 54.840 0.053 0.000 0.807 181 L CB 0.893 42.990 42.059 0.062 0.000 1.177 181 L HN 0.611 nan 8.230 nan 0.000 0.429 182 Q N 6.218 126.053 119.800 0.059 0.000 2.363 182 Q HA 0.441 4.781 4.340 0.000 0.000 0.265 182 Q C -1.325 174.721 176.000 0.078 0.000 1.032 182 Q CA -0.427 55.414 55.803 0.064 0.000 0.746 182 Q CB 2.337 31.097 28.738 0.037 0.000 1.237 182 Q HN 0.582 nan 8.270 nan 0.000 0.475 183 L N 1.775 123.069 121.223 0.119 0.000 2.287 183 L HA 0.510 4.850 4.340 0.000 0.000 0.287 183 L C 0.807 177.745 176.870 0.113 0.000 1.022 183 L CA -0.350 54.566 54.840 0.126 0.000 0.814 183 L CB 1.249 43.415 42.059 0.178 0.000 1.217 183 L HN 0.746 nan 8.230 nan 0.000 0.420 184 G N 1.684 110.531 108.800 0.078 0.000 2.766 184 G HA2 0.323 4.283 3.960 0.000 0.000 0.206 184 G HA3 0.323 4.283 3.960 0.000 0.000 0.206 184 G C 0.174 175.114 174.900 0.067 0.000 2.072 184 G CA 0.475 45.610 45.100 0.059 0.000 0.798 184 G HN 0.563 nan 8.290 nan 0.000 0.703 185 E N 0.423 120.651 120.200 0.046 0.000 2.383 185 E HA 0.333 4.683 4.350 0.000 0.000 0.264 185 E C 1.280 177.905 176.600 0.042 0.000 1.050 185 E CA -0.402 56.019 56.400 0.035 0.000 0.896 185 E CB 0.368 30.080 29.700 0.020 0.000 0.982 185 E HN 0.429 nan 8.360 nan 0.000 0.424 186 R N 0.788 121.306 120.500 0.030 0.000 2.159 186 R HA 0.039 4.379 4.340 0.000 0.000 0.237 186 R C 1.404 177.724 176.300 0.034 0.000 1.131 186 R CA 1.322 57.446 56.100 0.040 0.000 0.982 186 R CB -0.521 29.780 30.300 0.002 0.000 0.868 186 R HN 1.164 nan 8.270 nan 0.000 0.453 187 G N 0.707 109.518 108.800 0.019 0.000 2.782 187 G HA2 -0.247 3.713 3.960 0.000 0.000 0.228 187 G HA3 -0.247 3.713 3.960 0.000 0.000 0.228 187 G C -0.752 174.154 174.900 0.010 0.000 1.372 187 G CA -0.544 44.565 45.100 0.015 0.000 0.862 187 G HN 0.279 nan 8.290 nan 0.000 0.547 188 N N -0.025 118.680 118.700 0.009 0.000 2.508 188 N HA 0.306 5.046 4.740 0.000 0.000 0.264 188 N C 1.101 176.617 175.510 0.010 0.000 1.216 188 N CA -0.463 52.591 53.050 0.007 0.000 0.943 188 N CB 0.457 38.947 38.487 0.005 0.000 1.113 188 N HN 0.473 nan 8.380 nan 0.000 0.447 189 I N 1.798 122.375 120.570 0.011 0.000 2.872 189 I HA -0.114 4.056 4.170 0.000 0.000 0.291 189 I C 1.470 177.588 176.117 0.002 0.000 1.216 189 I CA 0.385 61.694 61.300 0.015 0.000 1.424 189 I CB 0.587 38.600 38.000 0.022 0.000 1.351 189 I HN 0.286 nan 8.210 nan 0.000 0.592 190 V N 4.178 124.087 119.914 -0.008 0.000 2.948 190 V HA 0.171 4.291 4.120 0.000 0.000 0.234 190 V C 0.178 176.232 176.094 -0.068 0.000 1.205 190 V CA 0.491 62.770 62.300 -0.036 0.000 1.234 190 V CB 0.426 32.224 31.823 -0.041 0.000 1.020 190 V HN 0.748 nan 8.190 nan 0.000 0.491 191 Q N -0.820 118.946 119.800 -0.057 0.000 2.633 191 Q HA 0.581 4.921 4.340 0.000 0.000 0.289 191 Q C -1.514 174.479 176.000 -0.012 0.000 0.940 191 Q CA -0.235 55.523 55.803 -0.076 0.000 0.785 191 Q CB 2.659 31.270 28.738 -0.212 0.000 1.467 191 Q HN 0.278 nan 8.270 nan 0.000 0.401 192 M N 1.433 121.050 119.600 0.027 0.000 2.327 192 M HA 0.599 5.079 4.480 0.000 0.000 0.298 192 M C -0.793 175.536 176.300 0.048 0.000 1.065 192 M CA -0.396 54.909 55.300 0.008 0.000 0.916 192 M CB 2.676 35.249 32.600 -0.044 0.000 1.630 192 M HN 0.316 nan 8.290 nan 0.000 0.442 193 R N 0.950 121.461 120.500 0.019 0.000 2.628 193 R HA 0.769 5.109 4.340 0.000 0.000 0.288 193 R C -0.437 175.861 176.300 -0.002 0.000 0.980 193 R CA -0.980 55.142 56.100 0.035 0.000 0.891 193 R CB 2.269 32.603 30.300 0.056 0.000 1.188 193 R HN 0.868 nan 8.270 nan 0.000 0.450 194 G N 0.754 109.560 108.800 0.011 0.000 2.400 194 G HA2 0.516 4.476 3.960 0.000 0.000 0.333 194 G HA3 0.516 4.476 3.960 0.000 0.000 0.333 194 G C -1.150 173.753 174.900 0.005 0.000 1.143 194 G CA -0.273 44.832 45.100 0.008 0.000 0.914 194 G HN 0.570 nan 8.290 nan 0.000 0.480 195 E N 0.209 120.414 120.200 0.009 0.000 2.363 195 E HA 0.506 4.856 4.350 0.000 0.000 0.281 195 E C -1.793 174.836 176.600 0.049 0.000 0.953 195 E CA -0.609 55.809 56.400 0.030 0.000 0.778 195 E CB 2.653 32.403 29.700 0.083 0.000 1.220 195 E HN 0.338 nan 8.360 nan 0.000 0.431 196 V N 3.569 123.511 119.914 0.046 0.000 2.709 196 V HA 0.438 4.558 4.120 0.000 0.000 0.308 196 V C -0.919 175.227 176.094 0.087 0.000 1.062 196 V CA -0.874 61.459 62.300 0.055 0.000 0.901 196 V CB 1.700 33.534 31.823 0.019 0.000 1.003 196 V HN 0.624 nan 8.190 nan 0.000 0.425 197 L N 5.520 126.803 121.223 0.100 0.000 2.295 197 L HA 0.676 5.016 4.340 0.000 0.000 0.285 197 L C -0.779 176.093 176.870 0.003 0.000 1.035 197 L CA 0.177 55.070 54.840 0.088 0.000 0.806 197 L CB 1.095 43.206 42.059 0.087 0.000 1.214 197 L HN 0.552 nan 8.230 nan 0.000 0.426 198 L N 4.469 125.676 121.223 -0.026 0.000 2.341 198 L HA 0.903 5.243 4.340 0.000 0.000 0.267 198 L C -0.633 176.152 176.870 -0.141 0.000 1.009 198 L CA -0.866 53.906 54.840 -0.113 0.000 0.819 198 L CB 2.054 44.060 42.059 -0.088 0.000 1.323 198 L HN 0.739 nan 8.230 nan 0.000 0.425 199 A N 1.055 123.731 122.820 -0.240 0.000 2.530 199 A HA 0.586 4.906 4.320 0.000 0.000 0.279 199 A C 0.284 177.771 177.584 -0.162 0.000 1.109 199 A CA 0.140 52.081 52.037 -0.160 0.000 0.763 199 A CB 1.036 19.955 19.000 -0.136 0.000 1.257 199 A HN 1.032 nan 8.150 nan 0.000 0.424 200 G N 0.684 109.425 108.800 -0.099 0.000 2.246 200 G HA2 0.007 3.967 3.960 0.000 0.000 0.273 200 G HA3 0.007 3.967 3.960 0.000 0.000 0.273 200 G C -0.110 174.728 174.900 -0.104 0.000 1.055 200 G CA 0.488 45.539 45.100 -0.083 0.000 0.851 200 G HN 1.598 nan 8.290 nan 0.000 0.500 201 V N 0.346 120.183 119.914 -0.128 0.000 2.638 201 V HA 0.497 4.617 4.120 0.000 0.000 0.306 201 V C -1.822 174.163 176.094 -0.181 0.000 1.052 201 V CA -1.696 60.513 62.300 -0.150 0.000 0.885 201 V CB 2.304 34.029 31.823 -0.164 0.000 0.999 201 V HN 0.149 nan 8.190 nan 0.000 0.424 202 P HA 0.053 nan 4.420 nan 0.000 0.266 202 P C 0.639 177.733 177.300 -0.343 0.000 1.186 202 P CA 0.113 62.991 63.100 -0.369 0.000 0.767 202 P CB 0.623 31.850 31.700 -0.789 0.000 0.820 203 R N 2.561 122.935 120.500 -0.209 0.000 2.189 203 R HA -0.147 4.193 4.340 0.000 0.000 0.218 203 R C 2.141 178.393 176.300 -0.080 0.000 1.074 203 R CA 1.050 57.084 56.100 -0.111 0.000 0.991 203 R CB -0.414 29.859 30.300 -0.045 0.000 0.883 203 R HN 0.677 nan 8.270 nan 0.000 0.457 204 H N -1.270 117.792 119.070 -0.014 0.000 2.387 204 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 204 H C 1.787 177.108 175.328 -0.011 0.000 1.090 204 H CA 1.338 57.379 56.048 -0.012 0.000 1.332 204 H CB -0.481 29.275 29.762 -0.010 0.000 1.386 204 H HN 0.070 nan 8.280 nan 0.000 0.516 205 V N 1.898 121.755 119.914 -0.095 0.000 2.392 205 V HA -0.269 3.851 4.120 0.000 0.000 0.249 205 V C 3.157 179.247 176.094 -0.008 0.000 1.059 205 V CA 1.728 64.018 62.300 -0.018 0.000 1.051 205 V CB -1.019 30.741 31.823 -0.105 0.000 0.658 205 V HN 0.676 nan 8.190 nan 0.000 0.455 206 A N -0.412 122.388 122.820 -0.034 0.000 1.872 206 A HA -0.202 4.118 4.320 0.000 0.000 0.214 206 A C 2.157 179.744 177.584 0.005 0.000 1.187 206 A CA 1.651 53.678 52.037 -0.017 0.000 0.614 206 A CB -0.477 18.504 19.000 -0.033 0.000 0.826 206 A HN 0.576 nan 8.150 nan 0.000 0.442 207 E N -0.310 119.898 120.200 0.014 0.000 2.070 207 E HA -0.240 4.110 4.350 0.000 0.000 0.197 207 E C 2.292 178.912 176.600 0.032 0.000 1.004 207 E CA 1.593 58.007 56.400 0.025 0.000 0.805 207 E CB -0.195 29.530 29.700 0.041 0.000 0.744 207 E HN 0.519 nan 8.360 nan 0.000 0.451 208 R N 0.661 121.190 120.500 0.048 0.000 2.096 208 R HA -0.198 4.142 4.340 0.000 0.000 0.240 208 R C 2.291 178.612 176.300 0.035 0.000 1.139 208 R CA 1.785 57.911 56.100 0.044 0.000 0.952 208 R CB -0.195 30.141 30.300 0.060 0.000 0.854 208 R HN 0.254 nan 8.270 nan 0.000 0.436 209 E N 0.085 120.305 120.200 0.034 0.000 2.047 209 E HA -0.159 4.191 4.350 0.000 0.000 0.191 209 E C 2.006 178.630 176.600 0.039 0.000 0.987 209 E CA 0.852 57.274 56.400 0.036 0.000 0.799 209 E CB -0.002 29.718 29.700 0.033 0.000 0.752 209 E HN 0.207 nan 8.360 nan 0.000 0.449 210 I N 1.158 121.747 120.570 0.031 0.000 2.226 210 I HA -0.224 3.946 4.170 0.000 0.000 0.245 210 I C 2.473 178.613 176.117 0.038 0.000 1.100 210 I CA 1.143 62.463 61.300 0.034 0.000 1.374 210 I CB -1.246 36.764 38.000 0.016 0.000 1.057 210 I HN 0.046 nan 8.210 nan 0.000 0.413 211 A N 0.153 122.990 122.820 0.028 0.000 1.933 211 A HA -0.194 4.126 4.320 0.000 0.000 0.218 211 A C 2.398 179.995 177.584 0.021 0.000 1.175 211 A CA 2.320 54.370 52.037 0.022 0.000 0.628 211 A CB -0.984 18.026 19.000 0.016 0.000 0.814 211 A HN 0.411 nan 8.150 nan 0.000 0.444 212 T N 0.416 114.986 114.554 0.025 0.000 2.777 212 T HA -0.041 4.309 4.350 0.000 0.000 0.266 212 T C 1.785 176.504 174.700 0.031 0.000 1.040 212 T CA 1.339 63.450 62.100 0.019 0.000 1.141 212 T CB -0.346 68.536 68.868 0.023 0.000 0.868 212 T HN 0.386 nan 8.240 nan 0.000 0.444 213 L N 0.853 122.122 121.223 0.076 0.000 2.046 213 L HA -0.072 4.268 4.340 0.000 0.000 0.208 213 L C 3.034 179.986 176.870 0.137 0.000 1.077 213 L CA 1.188 56.125 54.840 0.161 0.000 0.747 213 L CB -0.697 41.472 42.059 0.184 0.000 0.896 213 L HN 0.235 nan 8.230 nan 0.000 0.432 214 A N 0.310 123.180 122.820 0.084 0.000 2.019 214 A HA -0.108 4.212 4.320 0.000 0.000 0.219 214 A C 2.357 179.947 177.584 0.010 0.000 1.164 214 A CA 1.600 53.674 52.037 0.061 0.000 0.644 214 A CB -1.000 18.025 19.000 0.042 0.000 0.805 214 A HN 0.463 nan 8.150 nan 0.000 0.449 215 G N -1.184 107.602 108.800 -0.023 0.000 2.421 215 G HA2 0.005 3.965 3.960 0.000 0.000 0.217 215 G HA3 0.005 3.965 3.960 0.000 0.000 0.217 215 G C 1.541 176.353 174.900 -0.146 0.000 1.143 215 G CA 1.245 46.307 45.100 -0.063 0.000 0.784 215 G HN 0.537 nan 8.290 nan 0.000 0.541 216 S N -0.728 114.809 115.700 -0.272 0.000 2.505 216 S HA 0.450 4.920 4.470 0.000 0.000 0.216 216 S C -0.207 173.996 174.600 -0.662 0.000 1.018 216 S CA -0.222 57.632 58.200 -0.577 0.000 0.911 216 S CB 0.355 62.972 63.200 -0.971 0.000 0.818 216 S HN 0.164 nan 8.310 nan 0.000 0.497 217 F N 0.833 120.793 119.950 0.017 0.000 2.629 217 F HA 0.489 5.016 4.527 -0.000 0.000 0.316 217 F C 0.070 175.885 175.800 0.026 0.000 1.081 217 F CA -1.288 56.726 58.000 0.023 0.000 0.954 217 F CB 1.211 40.229 39.000 0.030 0.000 1.337 217 F HN -0.323 nan 8.300 nan 0.000 0.474 218 S N 2.323 118.165 115.700 0.236 0.000 2.416 218 S HA 0.492 4.962 4.470 0.000 0.000 0.287 218 S C -0.448 174.244 174.600 0.154 0.000 1.139 218 S CA -0.527 57.764 58.200 0.151 0.000 1.058 218 S CB -0.303 62.965 63.200 0.114 0.000 0.967 218 S HN 0.319 nan 8.310 nan 0.000 0.495 219 L N 4.323 125.624 121.223 0.130 0.000 2.281 219 L HA 0.303 4.643 4.340 0.000 0.000 0.285 219 L C 1.831 178.766 176.870 0.108 0.000 1.074 219 L CA -0.564 54.343 54.840 0.112 0.000 0.817 219 L CB 0.440 42.549 42.059 0.082 0.000 1.168 219 L HN 0.783 nan 8.230 nan 0.000 0.434 220 H N 3.521 122.607 119.070 0.028 0.000 2.423 220 H HA 0.068 4.624 4.556 0.000 0.000 0.297 220 H C -0.200 175.136 175.328 0.014 0.000 1.075 220 H CA 0.932 56.992 56.048 0.019 0.000 1.342 220 H CB 0.809 30.580 29.762 0.016 0.000 1.395 220 H HN 0.672 nan 8.280 nan 0.000 0.530 221 E N 0.042 120.215 120.200 -0.045 0.000 2.413 221 E HA 0.230 4.580 4.350 0.000 0.000 0.277 221 E C -0.934 175.652 176.600 -0.024 0.000 0.958 221 E CA -0.720 55.628 56.400 -0.087 0.000 0.779 221 E CB 1.883 31.543 29.700 -0.067 0.000 1.278 221 E HN 0.267 nan 8.360 nan 0.000 0.456 222 Q N 1.200 120.978 119.800 -0.037 0.000 2.903 222 Q HA 0.277 4.617 4.340 0.000 0.000 0.342 222 Q C -1.031 174.936 176.000 -0.055 0.000 0.808 222 Q CA -0.281 55.506 55.803 -0.026 0.000 1.004 222 Q CB 0.250 28.978 28.738 -0.017 0.000 1.470 222 Q HN 0.410 nan 8.270 nan 0.000 0.387 223 N N 1.483 120.137 118.700 -0.076 0.000 2.508 223 N HA 0.346 5.086 4.740 0.000 0.000 0.264 223 N C -0.665 174.720 175.510 -0.208 0.000 1.216 223 N CA 0.184 53.130 53.050 -0.172 0.000 0.943 223 N CB 1.037 39.389 38.487 -0.226 0.000 1.113 223 N HN 0.270 nan 8.380 nan 0.000 0.447 224 I N 1.757 122.160 120.570 -0.279 0.000 2.418 224 I HA 0.209 4.379 4.170 0.000 0.000 0.287 224 I C -0.778 175.159 176.117 -0.301 0.000 1.008 224 I CA -0.659 60.520 61.300 -0.202 0.000 1.104 224 I CB 1.196 39.135 38.000 -0.102 0.000 1.264 224 I HN 0.437 nan 8.210 nan 0.000 0.438 225 H N 5.018 124.088 119.070 -0.000 0.000 2.638 225 H HA 0.378 4.934 4.556 -0.000 0.000 0.317 225 H C -0.925 174.397 175.328 -0.010 0.000 1.006 225 H CA -0.716 55.333 56.048 0.003 0.000 1.222 225 H CB 1.553 31.323 29.762 0.013 0.000 1.419 225 H HN 0.496 nan 8.280 nan 0.000 0.489 226 N N 3.104 121.865 118.700 0.102 0.000 2.438 226 N HA 0.320 5.060 4.740 0.000 0.000 0.282 226 N C -0.330 175.217 175.510 0.061 0.000 1.037 226 N CA -0.412 52.666 53.050 0.046 0.000 0.942 226 N CB 1.679 40.177 38.487 0.017 0.000 1.136 226 N HN 0.347 nan 8.380 nan 0.000 0.481 227 L N 2.579 123.828 121.223 0.044 0.000 2.358 227 L HA 0.618 4.958 4.340 0.000 0.000 0.268 227 L C -1.923 174.975 176.870 0.047 0.000 1.032 227 L CA -2.099 52.779 54.840 0.064 0.000 0.805 227 L CB 0.915 43.033 42.059 0.099 0.000 1.253 227 L HN 0.320 nan 8.230 nan 0.000 0.452 228 P HA 0.077 nan 4.420 nan 0.000 0.266 228 P C 0.031 177.352 177.300 0.034 0.000 1.193 228 P CA -0.039 63.085 63.100 0.041 0.000 0.770 228 P CB 0.476 32.203 31.700 0.046 0.000 0.836 229 R N 1.173 121.683 120.500 0.018 0.000 2.127 229 R HA -0.191 4.149 4.340 0.000 0.000 0.238 229 R C 1.435 177.751 176.300 0.025 0.000 1.134 229 R CA 1.373 57.478 56.100 0.008 0.000 0.975 229 R CB -0.532 29.768 30.300 -0.001 0.000 0.865 229 R HN 0.521 nan 8.270 nan 0.000 0.447 230 D N 1.147 121.568 120.400 0.035 0.000 2.248 230 D HA -0.230 4.410 4.640 0.000 0.000 0.189 230 D C 1.416 177.758 176.300 0.069 0.000 1.011 230 D CA 1.586 55.613 54.000 0.045 0.000 0.868 230 D CB -0.112 40.718 40.800 0.050 0.000 0.931 230 D HN 0.387 nan 8.370 nan 0.000 0.449 231 Q N -0.559 119.303 119.800 0.103 0.000 2.365 231 Q HA 0.277 4.617 4.340 0.000 0.000 0.203 231 Q C 0.885 177.021 176.000 0.227 0.000 0.929 231 Q CA 0.145 56.056 55.803 0.180 0.000 0.948 231 Q CB 0.901 29.782 28.738 0.239 0.000 1.043 231 Q HN 0.135 nan 8.270 nan 0.000 0.505 232 G N 1.860 110.719 108.800 0.098 0.000 2.938 232 G HA2 0.469 4.429 3.960 0.000 0.000 0.258 232 G HA3 0.469 4.429 3.960 0.000 0.000 0.258 232 G C -2.487 172.422 174.900 0.015 0.000 1.356 232 G CA -1.067 44.039 45.100 0.010 0.000 1.052 232 G HN -0.043 nan 8.290 nan 0.000 0.550 233 P HA 0.514 nan 4.420 nan 0.000 0.279 233 P C -0.327 176.799 177.300 -0.290 0.000 1.239 233 P CA 0.007 63.026 63.100 -0.135 0.000 0.789 233 P CB 1.653 33.301 31.700 -0.087 0.000 0.933 234 G N 0.964 109.388 108.800 -0.626 0.000 2.673 234 G HA2 0.460 4.420 3.960 0.000 0.000 0.292 234 G HA3 0.460 4.420 3.960 0.000 0.000 0.292 234 G C -1.919 172.422 174.900 -0.931 0.000 1.450 234 G CA -0.572 43.755 45.100 -1.288 0.000 0.837 234 G HN 0.709 nan 8.290 nan 0.000 0.505 235 N N -0.433 117.936 118.700 -0.553 0.000 2.616 235 N HA 0.482 5.222 4.740 0.000 0.000 0.281 235 N C -1.340 174.196 175.510 0.042 0.000 1.145 235 N CA -0.369 52.563 53.050 -0.196 0.000 0.919 235 N CB 1.974 40.382 38.487 -0.132 0.000 1.509 235 N HN 0.397 nan 8.380 nan 0.000 0.537 236 T N 2.425 117.069 114.554 0.150 0.000 2.792 236 T HA 0.550 4.900 4.350 0.000 0.000 0.280 236 T C -0.585 174.217 174.700 0.170 0.000 0.990 236 T CA -0.406 61.834 62.100 0.234 0.000 0.960 236 T CB 1.100 70.174 68.868 0.343 0.000 0.939 236 T HN 0.229 nan 8.240 nan 0.000 0.439 237 V N 3.321 123.329 119.914 0.157 0.000 2.628 237 V HA 0.854 4.974 4.120 0.000 0.000 0.306 237 V C -0.019 176.123 176.094 0.080 0.000 1.045 237 V CA -0.763 61.598 62.300 0.101 0.000 0.905 237 V CB 1.941 33.810 31.823 0.076 0.000 0.997 237 V HN 1.037 nan 8.190 nan 0.000 0.436 238 S N 4.107 119.805 115.700 -0.002 0.000 2.588 238 S HA 0.879 5.349 4.470 0.000 0.000 0.275 238 S C -1.396 173.116 174.600 -0.147 0.000 1.130 238 S CA -0.762 57.328 58.200 -0.183 0.000 0.855 238 S CB 2.106 65.062 63.200 -0.406 0.000 1.116 238 S HN 0.776 nan 8.310 nan 0.000 0.472 239 L N 1.392 122.508 121.223 -0.178 0.000 2.441 239 L HA 0.603 4.943 4.340 0.000 0.000 0.270 239 L C -0.715 176.086 176.870 -0.116 0.000 0.973 239 L CA -0.163 54.612 54.840 -0.109 0.000 0.842 239 L CB 1.699 43.706 42.059 -0.087 0.000 1.239 239 L HN 0.980 nan 8.230 nan 0.000 0.406 240 E N 3.933 124.065 120.200 -0.114 0.000 2.197 240 E HA 0.508 4.858 4.350 0.000 0.000 0.281 240 E C -1.508 175.066 176.600 -0.044 0.000 0.995 240 E CA -0.746 55.596 56.400 -0.097 0.000 0.808 240 E CB 1.583 31.232 29.700 -0.085 0.000 1.093 240 E HN 0.486 nan 8.360 nan 0.000 0.394 241 V N 5.167 125.084 119.914 0.004 0.000 2.275 241 V HA 0.198 4.318 4.120 0.000 0.000 0.272 241 V C -0.115 176.017 176.094 0.065 0.000 1.028 241 V CA -0.628 61.710 62.300 0.064 0.000 0.810 241 V CB 0.828 32.787 31.823 0.225 0.000 1.043 241 V HN 0.702 nan 8.190 nan 0.000 0.453 242 E N 3.320 123.535 120.200 0.026 0.000 2.167 242 E HA 0.487 4.837 4.350 0.000 0.000 0.284 242 E C -0.365 176.253 176.600 0.030 0.000 1.016 242 E CA -0.175 56.236 56.400 0.018 0.000 0.817 242 E CB 1.005 30.697 29.700 -0.012 0.000 1.080 242 E HN 0.657 nan 8.360 nan 0.000 0.397 243 S N 3.295 119.024 115.700 0.049 0.000 2.747 243 S HA 0.140 4.610 4.470 0.000 0.000 0.300 243 S C 0.815 175.430 174.600 0.026 0.000 1.121 243 S CA -0.825 57.401 58.200 0.043 0.000 0.995 243 S CB 1.455 64.695 63.200 0.066 0.000 1.113 243 S HN 0.648 nan 8.310 nan 0.000 0.547 244 E N 0.977 121.188 120.200 0.019 0.000 2.085 244 E HA -0.165 4.185 4.350 0.000 0.000 0.194 244 E C 0.781 177.392 176.600 0.018 0.000 0.994 244 E CA 1.105 57.513 56.400 0.013 0.000 0.801 244 E CB 0.002 29.708 29.700 0.011 0.000 0.743 244 E HN 0.369 nan 8.360 nan 0.000 0.453 245 N N -0.468 118.250 118.700 0.030 0.000 2.254 245 N HA 0.154 4.894 4.740 0.000 0.000 0.190 245 N C -0.287 175.248 175.510 0.041 0.000 1.107 245 N CA 0.164 53.235 53.050 0.034 0.000 0.869 245 N CB 1.365 39.876 38.487 0.039 0.000 0.983 245 N HN 0.078 nan 8.380 nan 0.000 0.487 246 I N -0.578 120.022 120.570 0.049 0.000 2.828 246 I HA 0.215 4.385 4.170 0.000 0.000 0.295 246 I C -1.509 174.640 176.117 0.053 0.000 1.459 246 I CA -0.208 61.125 61.300 0.054 0.000 1.015 246 I CB 2.134 40.193 38.000 0.097 0.000 1.345 246 I HN -0.273 nan 8.210 nan 0.000 0.449 247 T N 5.571 120.133 114.554 0.013 0.000 2.792 247 T HA 0.582 4.932 4.350 0.000 0.000 0.280 247 T C -0.778 173.879 174.700 -0.071 0.000 0.990 247 T CA -0.525 61.566 62.100 -0.014 0.000 0.960 247 T CB 1.370 70.214 68.868 -0.040 0.000 0.939 247 T HN 0.467 nan 8.240 nan 0.000 0.439 248 E N 1.809 121.946 120.200 -0.105 0.000 2.320 248 E HA 0.579 4.929 4.350 0.000 0.000 0.264 248 E C -0.608 175.758 176.600 -0.390 0.000 0.923 248 E CA -0.873 55.331 56.400 -0.326 0.000 0.796 248 E CB 2.897 32.255 29.700 -0.571 0.000 1.262 248 E HN 0.434 nan 8.360 nan 0.000 0.428 249 R N 1.637 121.777 120.500 -0.601 0.000 2.548 249 R HA 0.424 4.764 4.340 0.000 0.000 0.280 249 R C -1.642 174.184 176.300 -0.791 0.000 1.061 249 R CA -0.362 55.407 56.100 -0.551 0.000 0.915 249 R CB 0.767 30.812 30.300 -0.424 0.000 1.210 249 R HN 0.291 nan 8.270 nan 0.000 0.442 250 F N 3.905 123.638 119.950 -0.361 0.000 2.546 250 F HA 0.617 5.144 4.527 0.000 0.000 0.320 250 F C -0.644 174.962 175.800 -0.323 0.000 1.076 250 F CA -0.574 57.330 58.000 -0.160 0.000 0.928 250 F CB 1.624 40.562 39.000 -0.104 0.000 1.189 250 F HN 0.310 nan 8.300 nan 0.000 0.465 251 F N 0.733 120.772 119.950 0.147 0.000 2.603 251 F HA 0.795 5.322 4.527 -0.000 0.000 0.317 251 F C -0.755 175.089 175.800 0.074 0.000 1.066 251 F CA -1.203 56.852 58.000 0.090 0.000 0.941 251 F CB 1.933 40.957 39.000 0.040 0.000 1.291 251 F HN 0.045 nan 8.300 nan 0.000 0.472 252 V N 1.969 122.034 119.914 0.251 0.000 2.789 252 V HA 0.571 4.691 4.120 0.000 0.000 0.311 252 V C -1.115 175.076 176.094 0.162 0.000 1.073 252 V CA -0.890 61.507 62.300 0.162 0.000 0.921 252 V CB 2.419 34.309 31.823 0.112 0.000 1.009 252 V HN 0.507 nan 8.190 nan 0.000 0.426 253 V N 2.989 122.976 119.914 0.122 0.000 2.370 253 V HA 0.591 4.711 4.120 0.000 0.000 0.283 253 V C 0.849 177.008 176.094 0.108 0.000 1.023 253 V CA -0.366 62.023 62.300 0.149 0.000 0.857 253 V CB 1.553 33.467 31.823 0.152 0.000 0.985 253 V HN 1.013 nan 8.190 nan 0.000 0.443 254 G N 3.327 112.183 108.800 0.094 0.000 2.441 254 G HA2 0.335 4.295 3.960 0.000 0.000 0.243 254 G HA3 0.335 4.295 3.960 0.000 0.000 0.243 254 G C -0.276 174.659 174.900 0.058 0.000 1.281 254 G CA -0.026 45.107 45.100 0.055 0.000 0.854 254 G HN 0.755 nan 8.290 nan 0.000 0.560 255 E N 0.819 121.047 120.200 0.047 0.000 2.283 255 E HA 0.314 4.664 4.350 0.000 0.000 0.271 255 E C 1.487 178.112 176.600 0.042 0.000 1.031 255 E CA -0.610 55.822 56.400 0.053 0.000 0.868 255 E CB 1.078 30.802 29.700 0.040 0.000 1.094 255 E HN 0.542 nan 8.360 nan 0.000 0.401 256 K N 1.815 122.248 120.400 0.053 0.000 1.988 256 K HA -0.277 4.043 4.320 0.000 0.000 0.231 256 K C 0.988 177.602 176.600 0.024 0.000 1.044 256 K CA 2.170 58.479 56.287 0.037 0.000 1.013 256 K CB -0.728 31.800 32.500 0.045 0.000 0.736 256 K HN 0.330 nan 8.250 nan 0.000 0.446 257 R N 1.333 121.848 120.500 0.025 0.000 3.256 257 R HA 0.479 4.819 4.340 0.000 0.000 0.263 257 R C -0.920 175.392 176.300 0.021 0.000 1.388 257 R CA -0.385 55.727 56.100 0.020 0.000 1.580 257 R CB -0.202 30.110 30.300 0.019 0.000 1.255 257 R HN 0.184 nan 8.270 nan 0.000 0.640 258 V N 0.921 120.847 119.914 0.021 0.000 2.525 258 V HA 0.420 4.540 4.120 0.000 0.000 0.299 258 V C 0.606 176.713 176.094 0.022 0.000 1.034 258 V CA -1.084 61.229 62.300 0.021 0.000 0.863 258 V CB 1.803 33.640 31.823 0.024 0.000 0.999 258 V HN 0.757 nan 8.190 nan 0.000 0.423 259 S N 3.598 119.311 115.700 0.023 0.000 2.559 259 S HA 0.239 4.709 4.470 0.000 0.000 0.282 259 S C 1.636 176.254 174.600 0.028 0.000 1.336 259 S CA 0.480 58.696 58.200 0.027 0.000 1.037 259 S CB 1.129 64.343 63.200 0.023 0.000 0.853 259 S HN 1.204 nan 8.310 nan 0.000 0.523 260 A N 4.075 126.916 122.820 0.035 0.000 1.859 260 A HA -0.148 4.172 4.320 0.000 0.000 0.217 260 A C 1.933 179.536 177.584 0.033 0.000 1.198 260 A CA 2.314 54.372 52.037 0.036 0.000 0.629 260 A CB -1.384 17.646 19.000 0.050 0.000 0.830 260 A HN 0.925 nan 8.150 nan 0.000 0.446 261 E N -0.487 119.730 120.200 0.030 0.000 2.085 261 E HA -0.124 4.226 4.350 0.000 0.000 0.194 261 E C 1.941 178.555 176.600 0.024 0.000 0.994 261 E CA 1.337 57.751 56.400 0.024 0.000 0.801 261 E CB -0.478 29.232 29.700 0.017 0.000 0.743 261 E HN 0.349 nan 8.360 nan 0.000 0.453 262 V N -0.013 119.915 119.914 0.023 0.000 2.515 262 V HA -0.190 3.930 4.120 0.000 0.000 0.250 262 V C 2.125 178.237 176.094 0.030 0.000 1.058 262 V CA 1.079 63.392 62.300 0.023 0.000 1.064 262 V CB -0.284 31.551 31.823 0.020 0.000 0.675 262 V HN 0.132 nan 8.190 nan 0.000 0.461 263 V N 0.299 120.233 119.914 0.033 0.000 2.270 263 V HA -0.208 3.912 4.120 0.000 0.000 0.245 263 V C 2.715 178.839 176.094 0.049 0.000 1.043 263 V CA 2.028 64.353 62.300 0.041 0.000 1.014 263 V CB -0.980 30.867 31.823 0.041 0.000 0.645 263 V HN 0.545 nan 8.190 nan 0.000 0.447 264 A N -0.077 122.772 122.820 0.048 0.000 1.933 264 A HA -0.126 4.194 4.320 0.000 0.000 0.218 264 A C 2.371 179.991 177.584 0.060 0.000 1.175 264 A CA 2.081 54.153 52.037 0.058 0.000 0.628 264 A CB -0.752 18.279 19.000 0.052 0.000 0.814 264 A HN 0.585 nan 8.150 nan 0.000 0.444 265 A N -0.996 121.849 122.820 0.042 0.000 1.969 265 A HA -0.189 4.131 4.320 0.000 0.000 0.218 265 A C 2.145 179.753 177.584 0.041 0.000 1.169 265 A CA 1.649 53.706 52.037 0.034 0.000 0.635 265 A CB -0.509 18.502 19.000 0.018 0.000 0.810 265 A HN 0.666 nan 8.150 nan 0.000 0.445 266 Q N -0.969 118.857 119.800 0.043 0.000 2.084 266 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 266 Q C 1.970 178.002 176.000 0.055 0.000 0.978 266 Q CA 1.647 57.476 55.803 0.044 0.000 0.844 266 Q CB -0.191 28.573 28.738 0.043 0.000 0.898 266 Q HN 0.551 nan 8.270 nan 0.000 0.426 267 L N -0.123 121.143 121.223 0.072 0.000 2.027 267 L HA -0.118 4.222 4.340 0.000 0.000 0.206 267 L C 2.181 179.114 176.870 0.105 0.000 1.074 267 L CA 1.365 56.257 54.840 0.086 0.000 0.745 267 L CB -0.753 41.364 42.059 0.096 0.000 0.898 267 L HN 0.054 nan 8.230 nan 0.000 0.433 268 V N 0.269 120.271 119.914 0.147 0.000 2.287 268 V HA -0.368 3.752 4.120 0.000 0.000 0.248 268 V C 2.704 178.893 176.094 0.159 0.000 1.053 268 V CA 2.228 64.673 62.300 0.242 0.000 1.027 268 V CB -0.754 31.136 31.823 0.112 0.000 0.646 268 V HN 0.553 nan 8.190 nan 0.000 0.447 269 K N -0.040 120.404 120.400 0.074 0.000 2.059 269 K HA -0.281 4.039 4.320 0.000 0.000 0.212 269 K C 2.083 178.688 176.600 0.007 0.000 1.050 269 K CA 2.331 58.642 56.287 0.039 0.000 0.927 269 K CB -0.180 32.336 32.500 0.027 0.000 0.714 269 K HN 0.655 nan 8.250 nan 0.000 0.447 270 E N -0.063 120.124 120.200 -0.023 0.000 2.106 270 E HA -0.132 4.218 4.350 0.000 0.000 0.192 270 E C 2.057 178.460 176.600 -0.329 0.000 0.984 270 E CA 1.161 57.486 56.400 -0.124 0.000 0.806 270 E CB 0.051 29.688 29.700 -0.104 0.000 0.750 270 E HN 0.118 nan 8.360 nan 0.000 0.458 271 V N 1.856 121.610 119.914 -0.266 0.000 2.358 271 V HA -0.236 3.884 4.120 0.000 0.000 0.246 271 V C 2.124 178.191 176.094 -0.045 0.000 1.047 271 V CA 1.704 63.804 62.300 -0.333 0.000 1.035 271 V CB -0.387 31.296 31.823 -0.234 0.000 0.658 271 V HN 0.172 nan 8.190 nan 0.000 0.452 272 K N -0.157 120.314 120.400 0.118 0.000 2.147 272 K HA -0.185 4.135 4.320 0.000 0.000 0.205 272 K C 2.367 178.997 176.600 0.049 0.000 1.049 272 K CA 1.300 57.665 56.287 0.129 0.000 0.936 272 K CB -0.225 32.343 32.500 0.113 0.000 0.722 272 K HN 0.305 nan 8.250 nan 0.000 0.446 273 R N 0.208 120.716 120.500 0.014 0.000 2.091 273 R HA -0.215 4.125 4.340 0.000 0.000 0.238 273 R C 2.283 178.617 176.300 0.056 0.000 1.136 273 R CA 1.606 57.722 56.100 0.026 0.000 0.959 273 R CB -0.323 29.989 30.300 0.019 0.000 0.856 273 R HN 0.244 nan 8.270 nan 0.000 0.437 274 Y N 0.796 121.013 120.300 -0.138 0.000 2.242 274 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 274 Y C 1.419 177.317 175.900 -0.004 0.000 1.137 274 Y CA 1.333 59.390 58.100 -0.072 0.000 1.181 274 Y CB -0.042 38.275 38.460 -0.237 0.000 0.989 274 Y HN 0.043 nan 8.280 nan 0.000 0.527 275 L N 0.209 121.394 121.223 -0.064 0.000 2.627 275 L HA 0.144 4.484 4.340 0.000 0.000 0.233 275 L C 1.962 178.798 176.870 -0.057 0.000 1.144 275 L CA 0.527 55.295 54.840 -0.120 0.000 0.892 275 L CB -0.470 41.590 42.059 0.001 0.000 1.039 275 L HN 0.301 nan 8.230 nan 0.000 0.442 276 A N -1.262 121.542 122.820 -0.026 0.000 2.275 276 A HA 0.188 4.508 4.320 0.000 0.000 0.212 276 A C 0.954 178.534 177.584 -0.007 0.000 1.201 276 A CA 0.230 52.266 52.037 -0.002 0.000 0.843 276 A CB 0.131 19.145 19.000 0.023 0.000 0.873 276 A HN 0.288 nan 8.150 nan 0.000 0.492 277 S N -1.531 114.145 115.700 -0.039 0.000 2.599 277 S HA 0.414 4.884 4.470 0.000 0.000 0.287 277 S C 0.824 175.380 174.600 -0.073 0.000 1.105 277 S CA 0.402 58.585 58.200 -0.027 0.000 0.899 277 S CB 1.406 64.620 63.200 0.023 0.000 1.100 277 S HN 0.505 nan 8.310 nan 0.000 0.482 278 T N 0.605 115.130 114.554 -0.050 0.000 3.129 278 T HA 0.443 4.793 4.350 0.000 0.000 0.251 278 T C 0.825 175.502 174.700 -0.040 0.000 1.117 278 T CA 0.285 62.350 62.100 -0.059 0.000 1.034 278 T CB -0.495 68.357 68.868 -0.027 0.000 0.968 278 T HN 0.960 nan 8.240 nan 0.000 0.526 279 A N 0.822 123.637 122.820 -0.009 0.000 2.520 279 A HA 0.649 4.969 4.320 0.000 0.000 0.235 279 A C 1.854 179.490 177.584 0.087 0.000 1.065 279 A CA 0.156 52.236 52.037 0.072 0.000 0.764 279 A CB -0.229 18.854 19.000 0.138 0.000 1.002 279 A HN 0.605 nan 8.150 nan 0.000 0.502 280 A N 1.712 124.633 122.820 0.169 0.000 1.968 280 A HA 0.324 4.644 4.320 0.000 0.000 0.217 280 A C 1.053 178.872 177.584 0.391 0.000 1.169 280 A CA 1.671 53.844 52.037 0.227 0.000 0.638 280 A CB -0.723 18.390 19.000 0.188 0.000 0.812 280 A HN 2.063 nan 8.150 nan 0.000 0.446 281 V N -3.513 116.624 119.914 0.373 0.000 2.735 281 V HA 0.802 4.922 4.120 0.000 0.000 0.310 281 V C 0.282 176.597 176.094 0.367 0.000 1.061 281 V CA -0.484 62.009 62.300 0.322 0.000 0.913 281 V CB 0.881 32.760 31.823 0.092 0.000 1.005 281 V HN 0.503 nan 8.190 nan 0.000 0.428 282 G N 1.785 110.778 108.800 0.322 0.000 2.667 282 G HA2 0.247 4.207 3.960 0.000 0.000 0.250 282 G HA3 0.247 4.207 3.960 0.000 0.000 0.250 282 G C 0.541 175.580 174.900 0.232 0.000 1.212 282 G CA 0.405 45.711 45.100 0.342 0.000 0.874 282 G HN 1.031 nan 8.290 nan 0.000 0.561 283 E N -0.084 120.258 120.200 0.237 0.000 2.058 283 E HA -0.245 4.105 4.350 0.000 0.000 0.194 283 E C 1.899 178.569 176.600 0.117 0.000 0.997 283 E CA 1.518 58.027 56.400 0.183 0.000 0.801 283 E CB -0.332 29.480 29.700 0.187 0.000 0.746 283 E HN 0.615 nan 8.360 nan 0.000 0.450 284 Y N 1.077 121.374 120.300 -0.006 0.000 2.081 284 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 284 Y C 2.417 178.248 175.900 -0.115 0.000 1.163 284 Y CA 2.117 60.139 58.100 -0.129 0.000 1.135 284 Y CB -0.586 37.726 38.460 -0.247 0.000 0.970 284 Y HN 0.164 nan 8.280 nan 0.000 0.498 285 L N 0.580 121.804 121.223 0.003 0.000 2.046 285 L HA -0.055 4.285 4.340 0.000 0.000 0.208 285 L C 2.410 179.149 176.870 -0.218 0.000 1.077 285 L CA 2.095 56.932 54.840 -0.005 0.000 0.747 285 L CB -1.341 40.803 42.059 0.142 0.000 0.896 285 L HN 0.250 nan 8.230 nan 0.000 0.432 286 A N -0.582 122.087 122.820 -0.252 0.000 1.940 286 A HA -0.245 4.075 4.320 0.000 0.000 0.219 286 A C 1.964 179.387 177.584 -0.267 0.000 1.176 286 A CA 1.965 53.713 52.037 -0.481 0.000 0.631 286 A CB -0.887 18.092 19.000 -0.034 0.000 0.814 286 A HN 0.570 nan 8.150 nan 0.000 0.446 287 D N -0.256 120.028 120.400 -0.193 0.000 2.144 287 D HA -0.131 4.509 4.640 0.000 0.000 0.199 287 D C 1.937 178.099 176.300 -0.230 0.000 0.984 287 D CA 1.264 55.150 54.000 -0.190 0.000 0.834 287 D CB -0.272 40.364 40.800 -0.273 0.000 0.955 287 D HN 0.448 nan 8.370 nan 0.000 0.465 288 Q N -0.151 119.470 119.800 -0.299 0.000 2.378 288 Q HA 0.079 4.419 4.340 0.000 0.000 0.205 288 Q C 2.270 178.225 176.000 -0.075 0.000 0.954 288 Q CA 0.260 55.959 55.803 -0.173 0.000 0.901 288 Q CB 0.060 28.729 28.738 -0.115 0.000 0.981 288 Q HN 0.388 nan 8.270 nan 0.000 0.483 289 L N -0.648 120.488 121.223 -0.146 0.000 2.529 289 L HA 0.035 4.375 4.340 0.000 0.000 0.223 289 L C 2.090 179.040 176.870 0.132 0.000 1.113 289 L CA -0.077 54.732 54.840 -0.052 0.000 0.861 289 L CB -0.104 41.800 42.059 -0.258 0.000 1.012 289 L HN -0.070 nan 8.230 nan 0.000 0.461 290 V N 0.639 120.633 119.914 0.135 0.000 2.252 290 V HA -0.343 3.777 4.120 0.000 0.000 0.249 290 V C 2.472 178.735 176.094 0.283 0.000 1.056 290 V CA 2.287 64.729 62.300 0.237 0.000 1.022 290 V CB -0.294 31.503 31.823 -0.043 0.000 0.641 290 V HN 0.375 nan 8.190 nan 0.000 0.445 291 L N 1.521 122.837 121.223 0.156 0.000 2.017 291 L HA -0.046 4.294 4.340 0.000 0.000 0.208 291 L C 0.032 177.040 176.870 0.230 0.000 1.073 291 L CA 2.458 57.403 54.840 0.175 0.000 0.745 291 L CB -1.843 40.286 42.059 0.118 0.000 0.894 291 L HN 0.280 nan 8.230 nan 0.000 0.432 292 P HA -0.184 nan 4.420 nan 0.000 0.218 292 P C 1.815 179.170 177.300 0.092 0.000 1.149 292 P CA 1.895 65.127 63.100 0.220 0.000 0.817 292 P CB -0.164 31.619 31.700 0.138 0.000 0.785 293 M N -0.878 118.800 119.600 0.131 0.000 2.236 293 M HA 0.036 4.516 4.480 0.000 0.000 0.266 293 M C 2.401 178.696 176.300 -0.008 0.000 1.070 293 M CA 1.478 56.822 55.300 0.074 0.000 1.137 293 M CB -0.962 31.737 32.600 0.165 0.000 1.378 293 M HN -0.124 nan 8.290 nan 0.000 0.426 294 A N 1.335 124.216 122.820 0.102 0.000 1.917 294 A HA -0.156 4.164 4.320 0.000 0.000 0.219 294 A C 2.145 179.672 177.584 -0.096 0.000 1.182 294 A CA 1.594 53.646 52.037 0.025 0.000 0.633 294 A CB -1.071 18.044 19.000 0.192 0.000 0.819 294 A HN 0.470 nan 8.150 nan 0.000 0.448 295 L N -1.090 120.046 121.223 -0.145 0.000 2.141 295 L HA -0.147 4.194 4.340 0.000 0.000 0.209 295 L C 2.928 179.295 176.870 -0.839 0.000 1.094 295 L CA 0.880 55.477 54.840 -0.405 0.000 0.763 295 L CB -0.413 41.434 42.059 -0.353 0.000 0.908 295 L HN 0.441 nan 8.230 nan 0.000 0.437 296 A N -0.545 121.854 122.820 -0.701 0.000 2.067 296 A HA 0.174 4.494 4.320 0.000 0.000 0.217 296 A C 1.929 179.401 177.584 -0.186 0.000 1.156 296 A CA 1.047 52.817 52.037 -0.444 0.000 0.683 296 A CB -0.418 18.530 19.000 -0.086 0.000 0.808 296 A HN 0.517 nan 8.150 nan 0.000 0.455 297 G N -2.856 105.837 108.800 -0.178 0.000 2.176 297 G HA2 0.240 4.200 3.960 0.000 0.000 0.253 297 G HA3 0.240 4.200 3.960 0.000 0.000 0.253 297 G C 0.241 175.073 174.900 -0.113 0.000 0.979 297 G CA 0.569 45.595 45.100 -0.123 0.000 0.641 297 G HN 1.998 nan 8.290 nan 0.000 0.530 298 A N -1.532 121.226 122.820 -0.103 0.000 2.599 298 A HA 1.116 5.436 4.320 0.000 0.000 0.294 298 A C 0.247 177.796 177.584 -0.059 0.000 1.055 298 A CA 0.811 52.795 52.037 -0.089 0.000 0.683 298 A CB 1.100 20.071 19.000 -0.048 0.000 1.278 298 A HN 2.403 nan 8.150 nan 0.000 0.412 299 G N 0.075 108.844 108.800 -0.052 0.000 2.350 299 G HA2 0.615 4.575 3.960 0.000 0.000 0.305 299 G HA3 0.615 4.575 3.960 0.000 0.000 0.305 299 G C -1.376 173.528 174.900 0.007 0.000 1.479 299 G CA 0.119 45.225 45.100 0.010 0.000 0.949 299 G HN 1.776 nan 8.290 nan 0.000 0.651 300 E N -1.206 119.031 120.200 0.063 0.000 2.412 300 E HA 0.829 5.179 4.350 0.000 0.000 0.279 300 E C -1.146 175.534 176.600 0.134 0.000 0.984 300 E CA -1.239 55.162 56.400 0.001 0.000 0.788 300 E CB 2.393 32.065 29.700 -0.047 0.000 1.277 300 E HN 1.447 nan 8.360 nan 0.000 0.455 301 F N -1.393 118.598 119.950 0.069 0.000 2.745 301 F HA 0.783 5.310 4.527 0.000 0.000 0.316 301 F C -1.194 174.650 175.800 0.072 0.000 1.155 301 F CA -0.788 57.255 58.000 0.073 0.000 0.937 301 F CB 1.596 40.648 39.000 0.086 0.000 1.361 301 F HN 0.513 nan 8.300 nan 0.000 0.472 302 T N -0.116 114.644 114.554 0.343 0.000 2.876 302 T HA 0.751 5.101 4.350 0.000 0.000 0.289 302 T C -1.518 173.385 174.700 0.338 0.000 1.014 302 T CA -0.859 61.361 62.100 0.200 0.000 0.986 302 T CB 1.536 70.476 68.868 0.121 0.000 1.021 302 T HN 1.154 nan 8.240 nan 0.000 0.458 303 V N 1.373 121.445 119.914 0.264 0.000 3.007 303 V HA 0.734 4.854 4.120 0.000 0.000 0.311 303 V C 1.026 177.228 176.094 0.180 0.000 1.120 303 V CA -0.189 62.283 62.300 0.287 0.000 0.980 303 V CB 1.680 33.723 31.823 0.367 0.000 1.033 303 V HN 1.216 nan 8.190 nan 0.000 0.429 304 A N 3.900 126.834 122.820 0.190 0.000 1.858 304 A HA 0.007 4.327 4.320 0.000 0.000 0.216 304 A C 0.818 178.423 177.584 0.035 0.000 1.190 304 A CA 1.581 53.696 52.037 0.129 0.000 0.617 304 A CB -0.461 18.664 19.000 0.209 0.000 0.827 304 A HN 0.957 nan 8.150 nan 0.000 0.443 305 H N -2.061 117.072 119.070 0.105 0.000 2.806 305 H HA 0.481 5.037 4.556 0.000 0.000 0.367 305 H C -2.856 172.526 175.328 0.090 0.000 1.136 305 H CA -1.773 54.324 56.048 0.082 0.000 1.178 305 H CB 1.711 31.517 29.762 0.073 0.000 1.718 305 H HN 0.062 nan 8.280 nan 0.000 0.540 306 P HA 0.102 nan 4.420 nan 0.000 0.271 306 P C -0.923 176.461 177.300 0.140 0.000 1.220 306 P CA -0.259 62.923 63.100 0.136 0.000 0.768 306 P CB 0.880 32.633 31.700 0.087 0.000 0.848 307 S N 1.352 117.122 115.700 0.117 0.000 2.689 307 S HA 0.281 4.751 4.470 0.000 0.000 0.306 307 S C 1.100 175.724 174.600 0.039 0.000 1.104 307 S CA -0.592 57.662 58.200 0.090 0.000 0.973 307 S CB 0.726 64.004 63.200 0.130 0.000 1.121 307 S HN 0.438 nan 8.310 nan 0.000 0.523 308 C N 0.726 120.014 119.300 -0.020 0.000 2.398 308 C HA -0.109 4.351 4.460 0.000 0.000 0.276 308 C C 2.549 177.473 174.990 -0.111 0.000 1.222 308 C CA 1.630 60.590 59.018 -0.095 0.000 1.746 308 C CB -1.994 25.628 27.740 -0.196 0.000 2.039 308 C HN 1.051 nan 8.230 nan 0.000 0.470 309 H N -0.470 118.598 119.070 -0.003 0.000 2.319 309 H HA -0.185 4.371 4.556 0.000 0.000 0.297 309 H C 1.984 177.289 175.328 -0.038 0.000 1.097 309 H CA 1.994 58.030 56.048 -0.020 0.000 1.285 309 H CB -0.297 29.459 29.762 -0.010 0.000 1.368 309 H HN 0.354 nan 8.280 nan 0.000 0.495 310 L N 0.544 121.827 121.223 0.100 0.000 2.046 310 L HA -0.155 4.185 4.340 0.000 0.000 0.208 310 L C 1.889 178.738 176.870 -0.035 0.000 1.077 310 L CA 1.429 56.288 54.840 0.033 0.000 0.747 310 L CB -0.532 41.570 42.059 0.071 0.000 0.896 310 L HN 0.278 nan 8.230 nan 0.000 0.432 311 L N -1.189 120.019 121.223 -0.025 0.000 2.042 311 L HA -0.227 4.113 4.340 0.000 0.000 0.210 311 L C 2.384 179.214 176.870 -0.066 0.000 1.076 311 L CA 1.868 56.677 54.840 -0.052 0.000 0.749 311 L CB -1.305 40.734 42.059 -0.034 0.000 0.893 311 L HN 0.312 nan 8.230 nan 0.000 0.432 312 T N -0.525 113.998 114.554 -0.051 0.000 2.684 312 T HA -0.200 4.150 4.350 0.000 0.000 0.267 312 T C 1.644 176.309 174.700 -0.058 0.000 1.036 312 T CA 1.920 63.992 62.100 -0.047 0.000 1.148 312 T CB -0.437 68.410 68.868 -0.036 0.000 0.863 312 T HN 0.389 nan 8.240 nan 0.000 0.436 313 N N 0.456 119.118 118.700 -0.064 0.000 2.069 313 N HA -0.036 4.704 4.740 0.000 0.000 0.191 313 N C 1.853 177.271 175.510 -0.153 0.000 1.031 313 N CA 1.071 54.062 53.050 -0.099 0.000 0.852 313 N CB -0.264 38.162 38.487 -0.102 0.000 1.018 313 N HN 0.315 nan 8.380 nan 0.000 0.423 314 I N 0.737 121.162 120.570 -0.241 0.000 2.179 314 I HA -0.250 3.920 4.170 0.000 0.000 0.242 314 I C 2.406 178.445 176.117 -0.129 0.000 1.088 314 I CA 0.867 61.946 61.300 -0.368 0.000 1.357 314 I CB -0.336 37.395 38.000 -0.448 0.000 1.051 314 I HN 0.189 nan 8.210 nan 0.000 0.409 315 A N 0.360 123.132 122.820 -0.079 0.000 1.933 315 A HA -0.132 4.188 4.320 0.000 0.000 0.218 315 A C 2.388 179.975 177.584 0.004 0.000 1.175 315 A CA 1.587 53.610 52.037 -0.023 0.000 0.628 315 A CB -0.871 18.114 19.000 -0.026 0.000 0.814 315 A HN 0.256 nan 8.150 nan 0.000 0.444 316 V N -0.412 119.500 119.914 -0.004 0.000 2.343 316 V HA -0.220 3.900 4.120 0.000 0.000 0.247 316 V C 2.538 178.710 176.094 0.129 0.000 1.051 316 V CA 1.873 64.203 62.300 0.049 0.000 1.036 316 V CB -0.880 30.935 31.823 -0.013 0.000 0.654 316 V HN 0.360 nan 8.190 nan 0.000 0.451 317 V N 0.315 120.264 119.914 0.058 0.000 2.287 317 V HA -0.285 3.835 4.120 0.000 0.000 0.248 317 V C 2.407 178.601 176.094 0.168 0.000 1.053 317 V CA 2.249 64.612 62.300 0.105 0.000 1.027 317 V CB -0.710 31.168 31.823 0.092 0.000 0.646 317 V HN 0.639 nan 8.190 nan 0.000 0.447 318 E N -0.518 119.765 120.200 0.138 0.000 2.338 318 E HA -0.150 4.200 4.350 0.000 0.000 0.197 318 E C 2.346 178.986 176.600 0.066 0.000 1.007 318 E CA 0.372 56.845 56.400 0.122 0.000 0.849 318 E CB -0.121 29.647 29.700 0.113 0.000 0.774 318 E HN 0.426 nan 8.360 nan 0.000 0.506 319 R N -0.139 120.392 120.500 0.052 0.000 2.115 319 R HA -0.056 4.284 4.340 0.000 0.000 0.230 319 R C 1.493 177.685 176.300 -0.180 0.000 1.111 319 R CA 1.014 57.062 56.100 -0.087 0.000 0.976 319 R CB -0.139 30.067 30.300 -0.156 0.000 0.870 319 R HN 0.260 nan 8.270 nan 0.000 0.445 320 F N -0.578 119.351 119.950 -0.035 0.000 2.678 320 F HA 0.268 4.795 4.527 0.000 0.000 0.291 320 F C 0.985 176.767 175.800 -0.030 0.000 1.123 320 F CA 0.085 58.062 58.000 -0.037 0.000 1.395 320 F CB 0.487 39.447 39.000 -0.066 0.000 1.121 320 F HN -0.220 nan 8.300 nan 0.000 0.592 321 L N 1.785 123.107 121.223 0.165 0.000 2.354 321 L HA 0.394 4.734 4.340 0.000 0.000 0.269 321 L C -2.117 174.784 176.870 0.052 0.000 1.005 321 L CA -1.823 53.069 54.840 0.087 0.000 0.819 321 L CB 2.150 44.258 42.059 0.081 0.000 1.311 321 L HN -0.276 nan 8.230 nan 0.000 0.423 322 P HA 0.117 nan 4.420 nan 0.000 0.220 322 P C -0.888 176.407 177.300 -0.007 0.000 1.806 322 P CA 0.034 63.139 63.100 0.008 0.000 0.976 322 P CB -0.023 31.678 31.700 0.001 0.000 1.952 323 V N -1.506 118.410 119.914 0.002 0.000 3.114 323 V HA 0.694 4.814 4.120 0.000 0.000 0.308 323 V C -0.891 175.205 176.094 0.003 0.000 1.168 323 V CA -1.318 60.959 62.300 -0.040 0.000 1.015 323 V CB 3.151 34.921 31.823 -0.088 0.000 1.050 323 V HN 0.084 nan 8.190 nan 0.000 0.433 324 R N 1.586 122.055 120.500 -0.051 0.000 2.538 324 R HA 0.619 4.959 4.340 0.000 0.000 0.292 324 R C -1.939 174.314 176.300 -0.078 0.000 1.008 324 R CA -0.534 55.575 56.100 0.016 0.000 0.896 324 R CB 1.931 32.236 30.300 0.007 0.000 1.187 324 R HN 0.764 nan 8.270 nan 0.000 0.440 325 F N 1.396 121.336 119.950 -0.018 0.000 2.384 325 F HA 0.269 4.796 4.527 0.000 0.000 0.338 325 F C 0.894 176.671 175.800 -0.039 0.000 1.103 325 F CA 0.149 58.131 58.000 -0.031 0.000 1.157 325 F CB 1.793 40.779 39.000 -0.023 0.000 1.167 325 F HN 0.383 nan 8.300 nan 0.000 0.529 326 S N 4.032 119.786 115.700 0.089 0.000 2.501 326 S HA 0.823 5.293 4.470 0.000 0.000 0.301 326 S C -1.136 173.483 174.600 0.030 0.000 1.096 326 S CA -0.840 57.384 58.200 0.040 0.000 1.063 326 S CB 1.286 64.481 63.200 -0.009 0.000 1.042 326 S HN 0.577 nan 8.310 nan 0.000 0.494 327 L N 2.882 124.114 121.223 0.016 0.000 2.372 327 L HA 0.514 4.854 4.340 0.000 0.000 0.274 327 L C -1.478 175.383 176.870 -0.016 0.000 0.988 327 L CA -0.779 54.058 54.840 -0.006 0.000 0.833 327 L CB 1.545 43.607 42.059 0.004 0.000 1.236 327 L HN 0.597 nan 8.230 nan 0.000 0.410 328 I N 2.897 123.448 120.570 -0.031 0.000 2.428 328 I HA 0.191 4.361 4.170 0.000 0.000 0.279 328 I C 0.184 176.279 176.117 -0.036 0.000 1.040 328 I CA -0.603 60.679 61.300 -0.029 0.000 1.171 328 I CB 1.389 39.371 38.000 -0.031 0.000 1.312 328 I HN 0.524 nan 8.210 nan 0.000 0.470 329 E N 3.756 123.934 120.200 -0.037 0.000 2.046 329 E HA 0.358 4.708 4.350 0.000 0.000 0.279 329 E C 0.183 176.751 176.600 -0.054 0.000 0.989 329 E CA 0.033 56.399 56.400 -0.057 0.000 0.798 329 E CB 1.040 30.701 29.700 -0.065 0.000 1.086 329 E HN 0.575 nan 8.360 nan 0.000 0.399 330 T N 2.321 116.843 114.554 -0.054 0.000 3.321 330 T HA 0.043 4.393 4.350 0.000 0.000 0.251 330 T C -0.051 174.625 174.700 -0.040 0.000 0.999 330 T CA 0.095 62.171 62.100 -0.040 0.000 1.186 330 T CB 0.036 68.888 68.868 -0.027 0.000 1.163 330 T HN 0.400 nan 8.240 nan 0.000 0.399 331 D N 0.300 120.678 120.400 -0.037 0.000 3.088 331 D HA 0.501 5.141 4.640 0.000 0.000 0.310 331 D C 0.832 177.113 176.300 -0.032 0.000 1.351 331 D CA 0.715 54.699 54.000 -0.026 0.000 0.921 331 D CB -0.362 40.428 40.800 -0.018 0.000 1.045 331 D HN 0.660 nan 8.370 nan 0.000 0.504 332 G N 0.158 108.925 108.800 -0.055 0.000 2.159 332 G HA2 -0.186 3.774 3.960 0.000 0.000 0.256 332 G HA3 -0.186 3.774 3.960 0.000 0.000 0.256 332 G C 0.243 175.094 174.900 -0.081 0.000 0.977 332 G CA 0.504 45.566 45.100 -0.062 0.000 0.652 332 G HN 0.993 nan 8.290 nan 0.000 0.531 333 V N -2.132 117.733 119.914 -0.082 0.000 2.971 333 V HA 0.911 5.031 4.120 0.000 0.000 0.309 333 V C -0.361 175.698 176.094 -0.060 0.000 1.130 333 V CA 0.145 62.413 62.300 -0.053 0.000 0.964 333 V CB 2.282 34.100 31.823 -0.008 0.000 1.029 333 V HN 0.610 nan 8.190 nan 0.000 0.427 334 T N 4.753 119.287 114.554 -0.033 0.000 2.779 334 T HA 0.523 4.873 4.350 0.000 0.000 0.280 334 T C -0.255 174.424 174.700 -0.036 0.000 0.987 334 T CA -0.359 61.720 62.100 -0.035 0.000 0.966 334 T CB 1.120 69.978 68.868 -0.017 0.000 0.933 334 T HN 0.880 nan 8.240 nan 0.000 0.442 335 R N 2.647 123.110 120.500 -0.061 0.000 2.265 335 R HA 0.491 4.831 4.340 0.000 0.000 0.314 335 R C -1.201 174.996 176.300 -0.171 0.000 1.053 335 R CA -0.354 55.686 56.100 -0.100 0.000 0.931 335 R CB 0.458 30.718 30.300 -0.068 0.000 1.024 335 R HN 0.423 nan 8.270 nan 0.000 0.457 336 V N 4.605 124.306 119.914 -0.355 0.000 2.334 336 V HA 0.290 4.410 4.120 0.000 0.000 0.281 336 V C -0.478 175.412 176.094 -0.340 0.000 1.016 336 V CA -0.448 61.606 62.300 -0.410 0.000 0.832 336 V CB 1.313 32.623 31.823 -0.855 0.000 0.999 336 V HN 0.946 nan 8.190 nan 0.000 0.439 337 S N 5.211 120.821 115.700 -0.149 0.000 2.570 337 S HA 0.889 5.359 4.470 0.000 0.000 0.286 337 S C -1.061 173.385 174.600 -0.257 0.000 1.099 337 S CA -0.842 57.261 58.200 -0.162 0.000 0.913 337 S CB 2.293 65.420 63.200 -0.121 0.000 1.085 337 S HN 0.273 nan 8.310 nan 0.000 0.480 338 I N 1.384 121.731 120.570 -0.372 0.000 2.493 338 I HA 0.639 4.809 4.170 0.000 0.000 0.298 338 I C 0.233 176.145 176.117 -0.342 0.000 0.998 338 I CA -0.389 60.524 61.300 -0.646 0.000 1.137 338 I CB 1.551 39.122 38.000 -0.716 0.000 1.310 338 I HN 0.938 nan 8.210 nan 0.000 0.445 339 E N 0.000 120.026 120.200 -0.290 0.000 2.725 339 E HA 0.000 4.350 4.350 0.000 0.000 0.291 339 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 339 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440