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 3nt2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEKPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N 3.337 119.037 115.700 0.001 0.000 2.592 2 S HA 0.565 5.036 4.470 0.001 0.000 0.271 2 S C -0.263 174.338 174.600 0.001 0.000 1.326 2 S CA -0.809 57.390 58.200 -0.002 0.000 1.024 2 S CB 1.527 64.728 63.200 0.002 0.000 0.921 2 S HN 0.662 nan 8.310 nan 0.000 0.527 3 L N 1.997 123.215 121.223 -0.009 0.000 2.455 3 L HA 0.324 4.665 4.340 0.001 0.000 0.272 3 L C 0.309 177.194 176.870 0.025 0.000 1.174 3 L CA 0.540 55.379 54.840 -0.001 0.000 0.869 3 L CB 0.085 42.120 42.059 -0.040 0.000 1.130 3 L HN 0.726 nan 8.230 nan 0.000 0.474 4 R N 5.892 126.418 120.500 0.044 0.000 2.265 4 R HA 0.561 4.902 4.340 0.001 0.000 0.328 4 R C -0.957 175.389 176.300 0.077 0.000 0.969 4 R CA -0.399 55.733 56.100 0.054 0.000 0.832 4 R CB 1.009 31.339 30.300 0.051 0.000 1.139 4 R HN 0.609 nan 8.270 nan 0.000 0.457 5 I N 1.640 122.255 120.570 0.076 0.000 2.406 5 I HA 0.355 4.525 4.170 0.001 0.000 0.290 5 I C 0.429 176.597 176.117 0.084 0.000 0.999 5 I CA -0.543 60.814 61.300 0.096 0.000 1.124 5 I CB 2.209 40.266 38.000 0.095 0.000 1.289 5 I HN 0.645 nan 8.210 nan 0.000 0.441 6 G N 5.658 114.513 108.800 0.092 0.000 2.343 6 G HA2 0.562 4.522 3.960 0.001 0.000 0.319 6 G HA3 0.562 4.522 3.960 0.001 0.000 0.319 6 G C -0.882 174.062 174.900 0.072 0.000 1.126 6 G CA -0.308 44.843 45.100 0.086 0.000 0.889 6 G HN 0.332 nan 8.290 nan 0.000 0.457 7 V N 3.991 123.945 119.914 0.066 0.000 2.347 7 V HA 0.295 4.415 4.120 0.001 0.000 0.280 7 V C 0.092 176.222 176.094 0.060 0.000 1.021 7 V CA -0.512 61.820 62.300 0.052 0.000 0.847 7 V CB 1.251 33.095 31.823 0.034 0.000 0.990 7 V HN 0.631 nan 8.190 nan 0.000 0.444 8 I N 5.028 125.630 120.570 0.053 0.000 2.282 8 I HA 0.635 4.805 4.170 0.001 0.000 0.290 8 I C 0.795 176.955 176.117 0.072 0.000 1.090 8 I CA 0.064 61.400 61.300 0.059 0.000 1.231 8 I CB 0.752 38.781 38.000 0.047 0.000 1.434 8 I HN 0.863 nan 8.210 nan 0.000 0.487 9 G N 3.265 112.113 108.800 0.079 0.000 3.353 9 G HA2 -0.102 3.859 3.960 0.001 0.000 0.682 9 G HA3 -0.102 3.859 3.960 0.001 0.000 0.682 9 G C -0.109 174.835 174.900 0.073 0.000 1.192 9 G CA -0.414 44.741 45.100 0.092 0.000 1.111 9 G HN 0.640 nan 8.290 nan 0.000 0.493 10 T N 0.496 115.088 114.554 0.063 0.000 3.255 10 T HA 0.662 5.012 4.350 0.001 0.000 0.243 10 T C 1.240 175.969 174.700 0.048 0.000 1.057 10 T CA 0.710 62.836 62.100 0.044 0.000 1.121 10 T CB 0.879 69.772 68.868 0.040 0.000 1.104 10 T HN 1.520 nan 8.240 nan 0.000 0.571 11 G N 0.781 109.616 108.800 0.058 0.000 2.531 11 G HA2 0.556 4.516 3.960 0.001 0.000 0.253 11 G HA3 0.556 4.516 3.960 0.001 0.000 0.253 11 G C 1.307 176.233 174.900 0.043 0.000 1.439 11 G CA -0.374 44.764 45.100 0.062 0.000 1.056 11 G HN 0.478 nan 8.290 nan 0.000 0.555 12 A N -0.987 121.865 122.820 0.052 0.000 1.940 12 A HA -0.066 4.254 4.320 0.001 0.000 0.219 12 A C 2.326 179.896 177.584 -0.022 0.000 1.176 12 A CA 1.882 53.940 52.037 0.034 0.000 0.631 12 A CB -0.430 18.611 19.000 0.068 0.000 0.814 12 A HN 0.419 nan 8.150 nan 0.000 0.446 13 I N -0.673 119.879 120.570 -0.029 0.000 2.480 13 I HA 0.054 4.225 4.170 0.001 0.000 0.251 13 I C 2.417 178.398 176.117 -0.227 0.000 1.124 13 I CA 1.171 62.375 61.300 -0.161 0.000 1.444 13 I CB -0.585 37.359 38.000 -0.094 0.000 1.098 13 I HN 0.237 nan 8.210 nan 0.000 0.428 14 G N -0.060 108.702 108.800 -0.063 0.000 2.422 14 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 14 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 14 G C 1.801 176.650 174.900 -0.085 0.000 1.146 14 G CA 0.723 45.813 45.100 -0.017 0.000 0.769 14 G HN 0.295 nan 8.290 nan 0.000 0.547 15 K N -0.106 120.236 120.400 -0.097 0.000 2.097 15 K HA -0.017 4.304 4.320 0.001 0.000 0.205 15 K C 2.459 178.937 176.600 -0.203 0.000 1.050 15 K CA 0.956 57.151 56.287 -0.152 0.000 0.938 15 K CB 0.005 32.506 32.500 0.001 0.000 0.718 15 K HN 0.103 nan 8.250 nan 0.000 0.442 16 E N 0.054 120.146 120.200 -0.180 0.000 2.106 16 E HA -0.142 4.208 4.350 0.001 0.000 0.192 16 E C 1.915 178.407 176.600 -0.181 0.000 0.984 16 E CA 1.132 57.412 56.400 -0.199 0.000 0.806 16 E CB -0.026 29.502 29.700 -0.287 0.000 0.750 16 E HN 0.383 nan 8.360 nan 0.000 0.458 17 H N 0.074 119.048 119.070 -0.159 0.000 2.428 17 H HA 0.041 4.598 4.556 0.000 0.000 0.296 17 H C 2.243 177.463 175.328 -0.179 0.000 1.062 17 H CA 0.591 56.538 56.048 -0.169 0.000 1.350 17 H CB -0.089 29.576 29.762 -0.160 0.000 1.403 17 H HN 0.166 nan 8.280 nan 0.000 0.533 18 I N 0.516 121.013 120.570 -0.122 0.000 2.353 18 I HA -0.225 3.945 4.170 0.001 0.000 0.248 18 I C 2.312 178.257 176.117 -0.287 0.000 1.119 18 I CA 1.041 62.194 61.300 -0.245 0.000 1.417 18 I CB -0.090 37.659 38.000 -0.418 0.000 1.078 18 I HN 0.159 nan 8.210 nan 0.000 0.421 19 N N 1.391 119.911 118.700 -0.300 0.000 2.188 19 N HA -0.209 4.531 4.740 0.001 0.000 0.184 19 N C 1.987 177.499 175.510 0.004 0.000 1.018 19 N CA 1.324 54.336 53.050 -0.064 0.000 0.858 19 N CB -0.007 38.548 38.487 0.113 0.000 0.989 19 N HN 0.304 nan 8.380 nan 0.000 0.426 20 R N 0.012 120.503 120.500 -0.016 0.000 2.075 20 R HA 0.088 4.429 4.340 0.001 0.000 0.226 20 R C 2.054 178.349 176.300 -0.009 0.000 1.114 20 R CA 1.205 57.308 56.100 0.004 0.000 0.972 20 R CB -0.750 29.561 30.300 0.018 0.000 0.869 20 R HN 0.213 nan 8.270 nan 0.000 0.437 21 I N 1.606 122.159 120.570 -0.029 0.000 2.454 21 I HA -0.184 3.986 4.170 0.001 0.000 0.254 21 I C 1.512 177.622 176.117 -0.012 0.000 1.156 21 I CA 1.438 62.720 61.300 -0.030 0.000 1.433 21 I CB -0.154 37.821 38.000 -0.042 0.000 1.082 21 I HN 0.285 nan 8.210 nan 0.000 0.432 22 T N -0.267 114.284 114.554 -0.005 0.000 3.031 22 T HA 0.086 4.436 4.350 0.001 0.000 0.254 22 T C 1.300 176.024 174.700 0.039 0.000 1.060 22 T CA 0.732 62.846 62.100 0.023 0.000 1.135 22 T CB 0.091 68.987 68.868 0.046 0.000 0.896 22 T HN 0.240 nan 8.240 nan 0.000 0.472 23 N N -0.067 118.658 118.700 0.041 0.000 2.118 23 N HA 0.236 4.977 4.740 0.001 0.000 0.226 23 N C 0.861 176.389 175.510 0.029 0.000 1.305 23 N CA 0.100 53.176 53.050 0.043 0.000 0.890 23 N CB 1.073 39.599 38.487 0.065 0.000 1.118 23 N HN 0.309 nan 8.380 nan 0.000 0.511 24 K N -0.364 120.048 120.400 0.021 0.000 2.585 24 K HA 0.320 4.640 4.320 0.001 0.000 0.198 24 K C 0.634 177.239 176.600 0.009 0.000 1.403 24 K CA 0.134 56.431 56.287 0.017 0.000 1.021 24 K CB 1.169 33.682 32.500 0.020 0.000 1.558 24 K HN -0.114 nan 8.250 nan 0.000 0.524 25 L N 0.858 122.081 121.223 0.001 0.000 2.642 25 L HA 0.338 4.679 4.340 0.001 0.000 0.229 25 L C 0.371 177.237 176.870 -0.007 0.000 1.179 25 L CA -0.620 54.215 54.840 -0.008 0.000 0.834 25 L CB 0.996 43.041 42.059 -0.023 0.000 1.515 25 L HN 0.022 nan 8.230 nan 0.000 0.512 26 S N -1.446 114.247 115.700 -0.013 0.000 2.540 26 S HA 0.634 5.104 4.470 0.001 0.000 0.275 26 S C -0.003 174.586 174.600 -0.018 0.000 1.123 26 S CA 0.200 58.394 58.200 -0.011 0.000 0.907 26 S CB 1.619 64.814 63.200 -0.008 0.000 1.081 26 S HN 1.030 nan 8.310 nan 0.000 0.476 27 G N 1.475 110.266 108.800 -0.015 0.000 2.144 27 G HA2 0.316 4.276 3.960 0.001 0.000 0.218 27 G HA3 0.316 4.276 3.960 0.001 0.000 0.218 27 G C 0.079 174.967 174.900 -0.021 0.000 0.988 27 G CA -0.069 45.018 45.100 -0.021 0.000 0.659 27 G HN 1.689 nan 8.290 nan 0.000 0.522 28 A N -0.580 122.233 122.820 -0.011 0.000 2.610 28 A HA 0.932 5.252 4.320 0.001 0.000 0.291 28 A C -0.593 176.995 177.584 0.007 0.000 1.086 28 A CA 0.243 52.279 52.037 -0.002 0.000 0.677 28 A CB 1.335 20.335 19.000 0.001 0.000 1.278 28 A HN 1.524 nan 8.150 nan 0.000 0.414 29 E N 0.487 120.696 120.200 0.016 0.000 2.412 29 E HA 0.620 4.971 4.350 0.001 0.000 0.279 29 E C -1.406 175.209 176.600 0.026 0.000 0.984 29 E CA -0.958 55.453 56.400 0.018 0.000 0.788 29 E CB 1.232 30.945 29.700 0.020 0.000 1.277 29 E HN 0.361 nan 8.360 nan 0.000 0.455 30 I N 3.094 123.677 120.570 0.021 0.000 2.325 30 I HA 0.081 4.251 4.170 0.001 0.000 0.291 30 I C 1.064 177.205 176.117 0.039 0.000 1.019 30 I CA -0.582 60.734 61.300 0.027 0.000 1.302 30 I CB 0.761 38.765 38.000 0.006 0.000 1.401 30 I HN 0.722 nan 8.210 nan 0.000 0.485 31 V N 2.917 122.865 119.914 0.056 0.000 3.635 31 V HA 0.662 4.782 4.120 0.001 0.000 0.266 31 V C 0.591 176.739 176.094 0.089 0.000 1.316 31 V CA 0.238 62.577 62.300 0.064 0.000 1.060 31 V CB 0.493 32.357 31.823 0.068 0.000 0.820 31 V HN 0.708 nan 8.190 nan 0.000 0.447 32 A N 0.691 123.580 122.820 0.114 0.000 2.520 32 A HA 0.870 5.190 4.320 0.001 0.000 0.298 32 A C -0.871 176.804 177.584 0.151 0.000 1.051 32 A CA 0.035 52.183 52.037 0.185 0.000 0.690 32 A CB 2.178 21.368 19.000 0.317 0.000 1.281 32 A HN 1.467 nan 8.150 nan 0.000 0.402 33 V N -1.262 118.750 119.914 0.163 0.000 3.049 33 V HA 0.985 5.105 4.120 0.001 0.000 0.309 33 V C -0.599 175.590 176.094 0.158 0.000 1.148 33 V CA -0.178 62.196 62.300 0.124 0.000 0.990 33 V CB 1.478 33.344 31.823 0.070 0.000 1.039 33 V HN 1.468 nan 8.190 nan 0.000 0.430 34 T N 1.621 116.249 114.554 0.123 0.000 2.956 34 T HA 0.627 4.977 4.350 0.001 0.000 0.312 34 T C -1.984 172.766 174.700 0.084 0.000 1.151 34 T CA -0.053 62.118 62.100 0.118 0.000 1.024 34 T CB 1.652 70.599 68.868 0.131 0.000 1.140 34 T HN 1.268 nan 8.240 nan 0.000 0.473 35 D N 2.319 122.762 120.400 0.071 0.000 2.947 35 D HA 0.434 5.074 4.640 0.001 0.000 0.224 35 D C 1.171 177.498 176.300 0.045 0.000 1.230 35 D CA -0.613 53.422 54.000 0.059 0.000 0.871 35 D CB 2.006 42.837 40.800 0.052 0.000 1.671 35 D HN 0.272 nan 8.370 nan 0.000 0.507 36 V N 2.579 122.517 119.914 0.039 0.000 2.311 36 V HA -0.239 3.881 4.120 0.001 0.000 0.256 36 V C 0.981 177.076 176.094 0.002 0.000 1.077 36 V CA 1.927 64.235 62.300 0.014 0.000 1.067 36 V CB -0.519 31.300 31.823 -0.008 0.000 0.659 36 V HN 0.645 nan 8.190 nan 0.000 0.451 37 N N 0.044 118.747 118.700 0.004 0.000 2.918 37 N HA 0.073 4.813 4.740 0.001 0.000 0.247 37 N C 0.969 176.488 175.510 0.014 0.000 1.117 37 N CA 0.192 53.243 53.050 0.001 0.000 1.005 37 N CB 0.735 39.219 38.487 -0.004 0.000 1.297 37 N HN 0.497 nan 8.380 nan 0.000 0.513 38 Q N 1.271 121.081 119.800 0.016 0.000 2.197 38 Q HA -0.243 4.097 4.340 0.001 0.000 0.207 38 Q C 1.341 177.352 176.000 0.018 0.000 0.984 38 Q CA 1.742 57.558 55.803 0.022 0.000 0.869 38 Q CB 0.136 28.887 28.738 0.021 0.000 0.906 38 Q HN 0.758 nan 8.270 nan 0.000 0.426 39 E N -0.627 119.580 120.200 0.012 0.000 2.051 39 E HA -0.218 4.133 4.350 0.001 0.000 0.192 39 E C 1.821 178.431 176.600 0.017 0.000 0.991 39 E CA 1.026 57.433 56.400 0.011 0.000 0.799 39 E CB -0.220 29.483 29.700 0.006 0.000 0.748 39 E HN 0.474 nan 8.360 nan 0.000 0.449 40 A N 1.227 124.059 122.820 0.020 0.000 1.940 40 A HA -0.146 4.174 4.320 0.001 0.000 0.219 40 A C 2.394 180.002 177.584 0.040 0.000 1.176 40 A CA 1.936 53.990 52.037 0.029 0.000 0.631 40 A CB -0.794 18.223 19.000 0.028 0.000 0.814 40 A HN 0.444 nan 8.150 nan 0.000 0.446 41 A N -0.896 121.947 122.820 0.038 0.000 1.930 41 A HA -0.182 4.138 4.320 0.001 0.000 0.217 41 A C 2.110 179.719 177.584 0.041 0.000 1.175 41 A CA 1.584 53.647 52.037 0.044 0.000 0.627 41 A CB -0.522 18.505 19.000 0.044 0.000 0.815 41 A HN 0.647 nan 8.150 nan 0.000 0.443 42 Q N -0.128 119.690 119.800 0.029 0.000 2.084 42 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 42 Q C 2.000 178.019 176.000 0.032 0.000 0.978 42 Q CA 1.696 57.513 55.803 0.022 0.000 0.844 42 Q CB -0.191 28.553 28.738 0.011 0.000 0.898 42 Q HN 0.649 nan 8.270 nan 0.000 0.426 43 K N 0.035 120.456 120.400 0.035 0.000 2.097 43 K HA -0.119 4.202 4.320 0.001 0.000 0.206 43 K C 2.115 178.757 176.600 0.070 0.000 1.049 43 K CA 1.299 57.609 56.287 0.039 0.000 0.933 43 K CB -0.188 32.331 32.500 0.032 0.000 0.717 43 K HN 0.047 nan 8.250 nan 0.000 0.442 44 V N 1.495 121.469 119.914 0.100 0.000 2.261 44 V HA -0.234 3.886 4.120 0.001 0.000 0.246 44 V C 2.389 178.607 176.094 0.206 0.000 1.047 44 V CA 1.589 63.999 62.300 0.184 0.000 1.015 44 V CB -0.418 31.482 31.823 0.128 0.000 0.642 44 V HN 0.066 nan 8.190 nan 0.000 0.446 45 V N -0.023 119.960 119.914 0.115 0.000 2.453 45 V HA -0.310 3.810 4.120 0.001 0.000 0.252 45 V C 2.371 178.518 176.094 0.088 0.000 1.068 45 V CA 2.255 64.611 62.300 0.093 0.000 1.070 45 V CB -0.728 31.123 31.823 0.047 0.000 0.664 45 V HN 0.662 nan 8.190 nan 0.000 0.461 46 E N -0.629 119.609 120.200 0.064 0.000 2.076 46 E HA -0.211 4.140 4.350 0.001 0.000 0.190 46 E C 2.264 178.872 176.600 0.014 0.000 0.979 46 E CA 0.837 57.257 56.400 0.032 0.000 0.807 46 E CB -0.135 29.573 29.700 0.013 0.000 0.761 46 E HN 0.630 nan 8.360 nan 0.000 0.454 47 Q N 0.229 120.036 119.800 0.012 0.000 2.077 47 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 47 Q C 0.819 176.674 176.000 -0.241 0.000 0.989 47 Q CA 1.580 57.304 55.803 -0.132 0.000 0.853 47 Q CB 0.003 28.648 28.738 -0.156 0.000 0.907 47 Q HN 0.373 nan 8.270 nan 0.000 0.418 48 Y N -0.121 120.179 120.300 -0.000 0.000 2.532 48 Y HA 0.181 4.732 4.550 0.001 0.000 0.283 48 Y C -0.108 175.793 175.900 0.001 0.000 1.181 48 Y CA -0.265 57.836 58.100 0.000 0.000 1.256 48 Y CB 0.466 38.928 38.460 0.003 0.000 1.112 48 Y HN 0.156 nan 8.280 nan 0.000 0.521 49 Q N 0.533 120.389 119.800 0.092 0.000 2.435 49 Q HA -0.206 4.135 4.340 0.001 0.000 0.312 49 Q C -0.798 175.244 176.000 0.069 0.000 1.333 49 Q CA 0.513 56.351 55.803 0.059 0.000 0.883 49 Q CB -1.580 27.179 28.738 0.035 0.000 1.170 49 Q HN 0.539 nan 8.270 nan 0.000 0.443 50 L N -0.435 120.838 121.223 0.083 0.000 2.439 50 L HA 0.255 4.595 4.340 0.001 0.000 0.261 50 L C 0.840 177.733 176.870 0.039 0.000 1.153 50 L CA -0.535 54.343 54.840 0.063 0.000 0.808 50 L CB 0.477 42.574 42.059 0.063 0.000 1.126 50 L HN 0.081 nan 8.230 nan 0.000 0.460 51 N N 1.760 120.478 118.700 0.031 0.000 3.322 51 N HA 0.407 5.148 4.740 0.001 0.000 0.290 51 N C -0.750 174.772 175.510 0.019 0.000 1.297 51 N CA -0.039 53.024 53.050 0.021 0.000 1.167 51 N CB 0.717 39.216 38.487 0.020 0.000 1.434 51 N HN 0.619 nan 8.380 nan 0.000 0.526 52 A N -0.130 122.699 122.820 0.014 0.000 2.386 52 A HA 0.618 4.938 4.320 0.001 0.000 0.311 52 A C 0.030 177.597 177.584 -0.028 0.000 1.068 52 A CA -0.657 51.387 52.037 0.012 0.000 0.743 52 A CB 0.809 19.826 19.000 0.029 0.000 1.258 52 A HN 0.211 nan 8.150 nan 0.000 0.429 53 T N 1.746 116.266 114.554 -0.058 0.000 2.834 53 T HA 0.359 4.710 4.350 0.001 0.000 0.298 53 T C 0.086 174.638 174.700 -0.245 0.000 0.966 53 T CA 0.088 62.056 62.100 -0.219 0.000 1.141 53 T CB 0.414 69.050 68.868 -0.388 0.000 0.905 53 T HN 0.415 nan 8.240 nan 0.000 0.535 54 V N 5.403 125.171 119.914 -0.243 0.000 2.368 54 V HA 0.273 4.393 4.120 0.001 0.000 0.266 54 V C -0.474 175.488 176.094 -0.220 0.000 1.045 54 V CA -0.666 61.548 62.300 -0.142 0.000 0.899 54 V CB -0.489 31.296 31.823 -0.063 0.000 1.006 54 V HN 0.731 nan 8.190 nan 0.000 0.470 55 Y N 6.569 126.880 120.300 0.019 0.000 2.374 55 Y HA 0.366 4.916 4.550 0.001 0.000 0.322 55 Y C -1.306 174.604 175.900 0.017 0.000 1.275 55 Y CA -1.990 56.121 58.100 0.017 0.000 1.307 55 Y CB 0.809 39.280 38.460 0.019 0.000 1.282 55 Y HN 0.407 nan 8.280 nan 0.000 0.509 56 P HA 0.002 nan 4.420 nan 0.000 0.222 56 P C -0.946 176.412 177.300 0.097 0.000 1.157 56 P CA 1.102 64.268 63.100 0.110 0.000 0.816 56 P CB 0.406 32.160 31.700 0.090 0.000 0.813 57 N N -2.209 116.555 118.700 0.106 0.000 3.344 57 N HA 0.094 4.835 4.740 0.001 0.000 0.296 57 N C -0.030 175.498 175.510 0.029 0.000 1.571 57 N CA -0.649 52.438 53.050 0.062 0.000 0.844 57 N CB -0.334 38.177 38.487 0.040 0.000 1.718 57 N HN -0.313 nan 8.380 nan 0.000 0.589 58 D N -0.962 119.443 120.400 0.008 0.000 2.234 58 D HA -0.060 4.580 4.640 0.001 0.000 0.205 58 D C 0.091 176.349 176.300 -0.071 0.000 0.962 58 D CA 1.000 54.986 54.000 -0.023 0.000 0.855 58 D CB -0.489 40.314 40.800 0.005 0.000 0.951 58 D HN 0.615 nan 8.370 nan 0.000 0.500 59 D N 1.066 121.434 120.400 -0.054 0.000 2.117 59 D HA -0.114 4.526 4.640 0.001 0.000 0.198 59 D C 2.109 178.332 176.300 -0.129 0.000 0.982 59 D CA 1.691 55.650 54.000 -0.069 0.000 0.828 59 D CB -0.084 40.695 40.800 -0.035 0.000 0.967 59 D HN 0.115 nan 8.370 nan 0.000 0.464 60 S N 0.732 116.345 115.700 -0.145 0.000 2.353 60 S HA -0.177 4.293 4.470 0.001 0.000 0.222 60 S C 1.998 176.174 174.600 -0.707 0.000 1.035 60 S CA 0.615 58.668 58.200 -0.245 0.000 1.025 60 S CB -0.593 62.585 63.200 -0.036 0.000 0.902 60 S HN 0.272 nan 8.310 nan 0.000 0.440 61 L N 1.247 121.977 121.223 -0.822 0.000 2.046 61 L HA -0.017 4.323 4.340 0.001 0.000 0.208 61 L C 2.131 178.737 176.870 -0.441 0.000 1.077 61 L CA 1.357 55.626 54.840 -0.952 0.000 0.747 61 L CB -0.271 41.564 42.059 -0.373 0.000 0.896 61 L HN 0.270 nan 8.230 nan 0.000 0.432 62 L N -0.436 120.634 121.223 -0.254 0.000 2.201 62 L HA -0.116 4.225 4.340 0.001 0.000 0.212 62 L C 2.763 179.555 176.870 -0.130 0.000 1.105 62 L CA 0.777 55.533 54.840 -0.140 0.000 0.775 62 L CB -0.753 41.254 42.059 -0.086 0.000 0.913 62 L HN 0.356 nan 8.230 nan 0.000 0.440 63 A N -0.787 121.934 122.820 -0.164 0.000 1.930 63 A HA -0.193 4.128 4.320 0.001 0.000 0.217 63 A C 1.105 178.639 177.584 -0.084 0.000 1.175 63 A CA 0.750 52.723 52.037 -0.107 0.000 0.627 63 A CB -0.460 18.484 19.000 -0.094 0.000 0.815 63 A HN 0.346 nan 8.150 nan 0.000 0.443 64 D N 0.542 120.863 120.400 -0.130 0.000 2.451 64 D HA 0.025 4.665 4.640 0.001 0.000 0.254 64 D C 0.679 176.975 176.300 -0.007 0.000 1.204 64 D CA 0.297 54.282 54.000 -0.025 0.000 0.896 64 D CB 0.413 41.231 40.800 0.029 0.000 1.136 64 D HN 0.503 nan 8.370 nan 0.000 0.499 65 E N 2.456 122.663 120.200 0.012 0.000 2.358 65 E HA -0.125 4.225 4.350 0.001 0.000 0.195 65 E C 1.578 178.190 176.600 0.020 0.000 1.010 65 E CA 0.104 56.508 56.400 0.007 0.000 0.856 65 E CB 0.071 29.775 29.700 0.006 0.000 0.795 65 E HN 0.520 nan 8.360 nan 0.000 0.504 66 N N 1.459 120.182 118.700 0.038 0.000 2.457 66 N HA -0.080 4.660 4.740 0.001 0.000 0.180 66 N C 0.632 176.172 175.510 0.049 0.000 1.050 66 N CA 0.528 53.604 53.050 0.045 0.000 0.906 66 N CB 0.021 38.541 38.487 0.055 0.000 0.968 66 N HN 0.037 nan 8.380 nan 0.000 0.445 67 V N 0.154 120.098 119.914 0.050 0.000 2.465 67 V HA 0.359 4.479 4.120 0.001 0.000 0.279 67 V C -0.117 176.005 176.094 0.046 0.000 1.045 67 V CA -0.551 61.783 62.300 0.056 0.000 0.938 67 V CB 1.488 33.346 31.823 0.058 0.000 0.986 67 V HN 0.056 nan 8.190 nan 0.000 0.467 68 D N 3.024 123.466 120.400 0.071 0.000 2.474 68 D HA 0.543 5.183 4.640 0.001 0.000 0.213 68 D C 0.467 176.861 176.300 0.156 0.000 1.120 68 D CA 0.782 54.832 54.000 0.082 0.000 0.836 68 D CB 0.729 41.590 40.800 0.101 0.000 1.019 68 D HN 1.053 nan 8.370 nan 0.000 0.507 69 A N 0.444 123.372 122.820 0.179 0.000 2.547 69 A HA 0.653 4.973 4.320 0.001 0.000 0.297 69 A C -1.111 176.614 177.584 0.234 0.000 1.056 69 A CA -0.762 51.446 52.037 0.285 0.000 0.688 69 A CB 1.707 20.921 19.000 0.356 0.000 1.282 69 A HN 0.318 nan 8.150 nan 0.000 0.400 70 V N -0.561 119.499 119.914 0.244 0.000 2.680 70 V HA 0.848 4.969 4.120 0.001 0.000 0.309 70 V C -1.153 175.002 176.094 0.102 0.000 1.052 70 V CA -0.984 61.401 62.300 0.142 0.000 0.908 70 V CB 1.467 33.341 31.823 0.084 0.000 1.001 70 V HN 0.663 nan 8.190 nan 0.000 0.431 71 L N 4.443 125.695 121.223 0.050 0.000 2.262 71 L HA 0.486 4.826 4.340 0.001 0.000 0.288 71 L C 0.097 176.974 176.870 0.012 0.000 1.035 71 L CA -0.203 54.650 54.840 0.022 0.000 0.820 71 L CB 1.382 43.444 42.059 0.005 0.000 1.204 71 L HN 0.643 nan 8.230 nan 0.000 0.424 72 V N 3.387 123.267 119.914 -0.057 0.000 2.356 72 V HA 0.264 4.385 4.120 0.001 0.000 0.258 72 V C 0.757 176.717 176.094 -0.222 0.000 1.065 72 V CA -0.010 62.209 62.300 -0.136 0.000 0.935 72 V CB 0.338 32.031 31.823 -0.217 0.000 1.061 72 V HN 0.902 nan 8.190 nan 0.000 0.484 73 T N -0.467 114.054 114.554 -0.054 0.000 3.533 73 T HA 0.270 4.621 4.350 0.001 0.000 0.275 73 T C 0.385 175.187 174.700 0.171 0.000 1.000 73 T CA -0.138 61.984 62.100 0.037 0.000 1.015 73 T CB 0.190 69.123 68.868 0.108 0.000 1.153 73 T HN 0.590 nan 8.240 nan 0.000 0.504 74 S N -0.277 115.586 115.700 0.273 0.000 2.666 74 S HA 0.602 5.072 4.470 0.001 0.000 0.279 74 S C -0.179 174.652 174.600 0.385 0.000 1.149 74 S CA -1.034 57.356 58.200 0.318 0.000 1.020 74 S CB 0.141 63.509 63.200 0.281 0.000 1.127 74 S HN 0.508 nan 8.310 nan 0.000 0.537 75 W N 1.749 123.086 121.300 0.061 0.000 2.409 75 W HA 0.330 4.990 4.660 0.001 0.000 0.338 75 W C 1.485 177.838 176.519 -0.276 0.000 1.273 75 W CA 0.544 57.858 57.345 -0.051 0.000 1.299 75 W CB -0.417 29.019 29.460 -0.040 0.000 1.192 75 W HN 0.929 nan 8.180 nan 0.000 0.565 76 G N 5.661 114.036 108.800 -0.708 0.000 2.599 76 G HA2 -0.302 3.658 3.960 0.001 0.000 0.219 76 G HA3 -0.302 3.658 3.960 0.001 0.000 0.219 76 G C -0.777 173.601 174.900 -0.869 0.000 1.193 76 G CA 1.397 45.896 45.100 -1.002 0.000 0.778 76 G HN 0.492 nan 8.290 nan 0.000 0.589 77 P HA 0.094 nan 4.420 nan 0.000 0.228 77 P C 1.592 178.807 177.300 -0.141 0.000 1.151 77 P CA 1.407 64.267 63.100 -0.401 0.000 0.770 77 P CB -0.016 31.409 31.700 -0.458 0.000 0.786 78 A N -1.891 120.887 122.820 -0.071 0.000 2.178 78 A HA -0.067 4.254 4.320 0.001 0.000 0.211 78 A C 1.717 179.383 177.584 0.137 0.000 1.157 78 A CA 0.503 52.601 52.037 0.101 0.000 0.780 78 A CB -1.278 17.852 19.000 0.216 0.000 0.828 78 A HN 0.257 nan 8.150 nan 0.000 0.476 79 H N -0.573 118.493 119.070 -0.005 0.000 2.293 79 H HA -0.163 4.393 4.556 0.001 0.000 0.300 79 H C 2.117 177.432 175.328 -0.021 0.000 1.082 79 H CA 1.275 57.308 56.048 -0.024 0.000 1.308 79 H CB 0.064 29.787 29.762 -0.066 0.000 1.375 79 H HN 0.669 nan 8.280 nan 0.000 0.495 80 E N 0.788 121.050 120.200 0.103 0.000 2.114 80 E HA -0.252 4.098 4.350 0.001 0.000 0.199 80 E C 2.427 179.053 176.600 0.044 0.000 1.008 80 E CA 1.371 57.801 56.400 0.051 0.000 0.810 80 E CB -0.049 29.665 29.700 0.023 0.000 0.739 80 E HN 0.246 nan 8.360 nan 0.000 0.456 81 S N -0.399 115.332 115.700 0.050 0.000 2.344 81 S HA -0.158 4.312 4.470 0.001 0.000 0.217 81 S C 2.137 176.758 174.600 0.035 0.000 1.033 81 S CA 1.842 60.066 58.200 0.040 0.000 1.017 81 S CB -0.406 62.822 63.200 0.047 0.000 0.941 81 S HN 0.382 nan 8.310 nan 0.000 0.430 82 S N 1.015 116.743 115.700 0.046 0.000 2.374 82 S HA -0.103 4.367 4.470 0.001 0.000 0.227 82 S C 1.947 176.558 174.600 0.017 0.000 1.037 82 S CA 1.475 59.694 58.200 0.031 0.000 1.024 82 S CB -0.771 62.452 63.200 0.039 0.000 0.861 82 S HN 0.426 nan 8.310 nan 0.000 0.456 83 V N 2.098 122.022 119.914 0.016 0.000 2.287 83 V HA -0.186 3.934 4.120 0.001 0.000 0.248 83 V C 2.242 178.346 176.094 0.017 0.000 1.053 83 V CA 1.625 63.931 62.300 0.009 0.000 1.027 83 V CB -0.782 31.042 31.823 0.002 0.000 0.646 83 V HN 0.400 nan 8.190 nan 0.000 0.447 84 L N -0.589 120.645 121.223 0.017 0.000 2.046 84 L HA -0.214 4.126 4.340 0.001 0.000 0.208 84 L C 2.648 179.522 176.870 0.006 0.000 1.077 84 L CA 1.806 56.653 54.840 0.013 0.000 0.747 84 L CB -0.565 41.502 42.059 0.012 0.000 0.896 84 L HN 0.299 nan 8.230 nan 0.000 0.432 85 K N -0.117 120.286 120.400 0.005 0.000 2.026 85 K HA -0.160 4.161 4.320 0.001 0.000 0.208 85 K C 2.186 178.781 176.600 -0.009 0.000 1.048 85 K CA 1.473 57.757 56.287 -0.004 0.000 0.929 85 K CB -0.358 32.139 32.500 -0.005 0.000 0.713 85 K HN 0.282 nan 8.250 nan 0.000 0.439 86 A N 1.370 124.189 122.820 -0.002 0.000 2.019 86 A HA -0.126 4.195 4.320 0.001 0.000 0.219 86 A C 2.081 179.663 177.584 -0.004 0.000 1.164 86 A CA 1.213 53.250 52.037 -0.001 0.000 0.644 86 A CB -0.596 18.416 19.000 0.019 0.000 0.805 86 A HN 0.191 nan 8.150 nan 0.000 0.449 87 I N -0.787 119.786 120.570 0.004 0.000 2.233 87 I HA -0.223 3.947 4.170 0.001 0.000 0.243 87 I C 2.325 178.431 176.117 -0.017 0.000 1.093 87 I CA 1.471 62.772 61.300 0.002 0.000 1.380 87 I CB -0.306 37.703 38.000 0.014 0.000 1.067 87 I HN 0.237 nan 8.210 nan 0.000 0.413 88 K N 1.130 121.520 120.400 -0.017 0.000 2.211 88 K HA -0.036 4.284 4.320 0.001 0.000 0.203 88 K C 2.021 178.603 176.600 -0.030 0.000 1.050 88 K CA 1.274 57.547 56.287 -0.023 0.000 0.945 88 K CB -0.180 32.309 32.500 -0.018 0.000 0.732 88 K HN 0.282 nan 8.250 nan 0.000 0.451 89 A N 0.840 123.641 122.820 -0.032 0.000 2.206 89 A HA -0.090 4.231 4.320 0.001 0.000 0.211 89 A C 0.235 177.785 177.584 -0.056 0.000 1.158 89 A CA 0.330 52.342 52.037 -0.041 0.000 0.761 89 A CB -0.154 18.822 19.000 -0.041 0.000 0.801 89 A HN 0.359 nan 8.150 nan 0.000 0.473 90 Q N -0.783 118.980 119.800 -0.061 0.000 2.468 90 Q HA -0.160 4.181 4.340 0.001 0.000 0.289 90 Q C -0.747 175.155 176.000 -0.163 0.000 1.299 90 Q CA 0.801 56.546 55.803 -0.097 0.000 0.838 90 Q CB -1.213 27.470 28.738 -0.091 0.000 1.195 90 Q HN 0.605 nan 8.270 nan 0.000 0.456 91 K N 0.163 120.488 120.400 -0.125 0.000 2.139 91 K HA 0.424 4.744 4.320 0.001 0.000 0.243 91 K C -0.248 176.284 176.600 -0.113 0.000 0.983 91 K CA -0.730 55.472 56.287 -0.142 0.000 0.890 91 K CB 0.548 33.031 32.500 -0.028 0.000 1.090 91 K HN -0.013 nan 8.250 nan 0.000 0.445 92 Y N 0.085 120.441 120.300 0.092 0.000 2.377 92 Y HA 0.187 4.737 4.550 0.000 0.000 0.330 92 Y C 0.449 176.517 175.900 0.279 0.000 1.108 92 Y CA -0.391 57.806 58.100 0.161 0.000 1.308 92 Y CB 0.938 39.442 38.460 0.074 0.000 1.216 92 Y HN 0.129 nan 8.280 nan 0.000 0.518 93 V N 6.395 126.587 119.914 0.462 0.000 2.483 93 V HA 0.463 4.583 4.120 0.001 0.000 0.297 93 V C -1.637 174.574 176.094 0.196 0.000 1.027 93 V CA -1.023 61.445 62.300 0.279 0.000 0.855 93 V CB 0.995 32.894 31.823 0.125 0.000 0.995 93 V HN 0.578 nan 8.190 nan 0.000 0.424 94 F N 7.998 127.786 119.950 -0.270 0.000 2.334 94 F HA 0.596 5.124 4.527 0.001 0.000 0.367 94 F C -0.051 175.537 175.800 -0.353 0.000 1.115 94 F CA -0.461 57.207 58.000 -0.554 0.000 1.116 94 F CB 0.681 38.931 39.000 -1.251 0.000 1.230 94 F HN 0.697 nan 8.300 nan 0.000 0.484 95 C N 7.855 126.706 119.300 -0.748 0.000 2.255 95 C HA 0.419 4.880 4.460 0.001 0.000 0.326 95 C C 0.207 174.705 174.990 -0.820 0.000 1.258 95 C CA -0.597 58.042 59.018 -0.632 0.000 1.676 95 C CB -0.408 27.089 27.740 -0.405 0.000 2.314 95 C HN 0.792 nan 8.230 nan 0.000 0.509 96 E N 3.178 123.011 120.200 -0.612 0.000 2.415 96 E HA 0.074 4.425 4.350 0.001 0.000 0.262 96 E C 0.050 176.474 176.600 -0.293 0.000 1.038 96 E CA 0.285 56.467 56.400 -0.363 0.000 0.921 96 E CB 0.793 30.452 29.700 -0.068 0.000 0.950 96 E HN 0.796 nan 8.360 nan 0.000 0.438 97 K N 2.051 122.320 120.400 -0.219 0.000 2.355 97 K HA 0.217 4.537 4.320 0.001 0.000 0.270 97 K C -2.515 174.112 176.600 0.045 0.000 1.003 97 K CA -1.018 55.170 56.287 -0.164 0.000 0.957 97 K CB -0.283 32.106 32.500 -0.185 0.000 0.939 97 K HN 0.038 nan 8.250 nan 0.000 0.482 98 P HA 0.080 nan 4.420 nan 0.000 0.279 98 P C 0.072 177.390 177.300 0.030 0.000 1.252 98 P CA -0.811 62.275 63.100 -0.023 0.000 0.811 98 P CB 0.648 32.307 31.700 -0.068 0.000 1.035 99 L N 0.564 121.750 121.223 -0.062 0.000 2.083 99 L HA 0.180 4.521 4.340 0.001 0.000 0.209 99 L C 0.516 177.391 176.870 0.008 0.000 1.083 99 L CA 1.859 56.667 54.840 -0.053 0.000 0.752 99 L CB -0.925 41.096 42.059 -0.063 0.000 0.899 99 L HN 0.567 nan 8.230 nan 0.000 0.433 100 A N -2.998 119.816 122.820 -0.011 0.000 2.605 100 A HA 0.455 4.775 4.320 0.001 0.000 0.294 100 A C 0.570 178.116 177.584 -0.064 0.000 1.062 100 A CA 0.112 52.133 52.037 -0.026 0.000 0.682 100 A CB 0.089 19.085 19.000 -0.006 0.000 1.278 100 A HN 0.156 nan 8.150 nan 0.000 0.410 101 T N -1.492 113.006 114.554 -0.094 0.000 3.160 101 T HA 0.328 4.678 4.350 0.001 0.000 0.257 101 T C 0.653 175.300 174.700 -0.088 0.000 1.147 101 T CA 1.211 63.240 62.100 -0.118 0.000 1.064 101 T CB -0.935 67.837 68.868 -0.161 0.000 0.949 101 T HN 1.700 nan 8.240 nan 0.000 0.526 102 T N -2.986 111.532 114.554 -0.059 0.000 2.900 102 T HA 0.770 5.120 4.350 0.001 0.000 0.303 102 T C 1.211 175.899 174.700 -0.020 0.000 1.142 102 T CA -0.429 61.645 62.100 -0.044 0.000 1.007 102 T CB 1.604 70.455 68.868 -0.028 0.000 1.156 102 T HN -0.037 nan 8.240 nan 0.000 0.490 103 A N 0.806 123.615 122.820 -0.018 0.000 1.972 103 A HA -0.020 4.300 4.320 0.001 0.000 0.219 103 A C 1.965 179.630 177.584 0.136 0.000 1.169 103 A CA 1.732 53.793 52.037 0.040 0.000 0.635 103 A CB -0.954 18.047 19.000 0.001 0.000 0.810 103 A HN 0.895 nan 8.150 nan 0.000 0.446 104 E N -0.158 120.083 120.200 0.069 0.000 2.031 104 E HA -0.057 4.293 4.350 0.001 0.000 0.193 104 E C 2.154 178.778 176.600 0.041 0.000 0.994 104 E CA 1.271 57.703 56.400 0.053 0.000 0.800 104 E CB -0.864 28.852 29.700 0.027 0.000 0.752 104 E HN 0.515 nan 8.360 nan 0.000 0.447 105 G N 0.021 108.838 108.800 0.028 0.000 2.450 105 G HA2 -0.303 3.657 3.960 0.001 0.000 0.220 105 G HA3 -0.303 3.657 3.960 0.001 0.000 0.220 105 G C 1.657 176.577 174.900 0.033 0.000 1.130 105 G CA 1.148 46.261 45.100 0.020 0.000 0.760 105 G HN 0.339 nan 8.290 nan 0.000 0.557 106 C N 0.049 119.384 119.300 0.057 0.000 2.466 106 C HA 0.118 4.578 4.460 0.001 0.000 0.278 106 C C 2.886 177.908 174.990 0.053 0.000 1.288 106 C CA 0.573 59.638 59.018 0.078 0.000 1.722 106 C CB -0.550 27.275 27.740 0.142 0.000 2.017 106 C HN 0.360 nan 8.230 nan 0.000 0.488 107 M N 0.806 120.422 119.600 0.026 0.000 2.108 107 M HA -0.119 4.361 4.480 0.001 0.000 0.261 107 M C 2.270 178.564 176.300 -0.011 0.000 1.066 107 M CA 1.543 56.804 55.300 -0.065 0.000 1.107 107 M CB -1.210 31.340 32.600 -0.083 0.000 1.356 107 M HN 0.405 nan 8.290 nan 0.000 0.406 108 R N -0.323 120.180 120.500 0.007 0.000 2.083 108 R HA -0.105 4.235 4.340 0.001 0.000 0.237 108 R C 2.190 178.499 176.300 0.015 0.000 1.137 108 R CA 1.382 57.487 56.100 0.007 0.000 0.951 108 R CB -0.445 29.860 30.300 0.009 0.000 0.851 108 R HN 0.354 nan 8.270 nan 0.000 0.434 109 I N 0.145 120.733 120.570 0.029 0.000 2.315 109 I HA -0.237 3.933 4.170 0.001 0.000 0.248 109 I C 2.198 178.359 176.117 0.073 0.000 1.117 109 I CA 0.934 62.261 61.300 0.045 0.000 1.404 109 I CB -0.155 37.875 38.000 0.050 0.000 1.071 109 I HN -0.011 nan 8.210 nan 0.000 0.419 110 V N 0.754 120.725 119.914 0.094 0.000 2.261 110 V HA -0.281 3.839 4.120 0.001 0.000 0.246 110 V C 2.338 178.476 176.094 0.074 0.000 1.047 110 V CA 1.967 64.372 62.300 0.175 0.000 1.015 110 V CB -0.638 31.314 31.823 0.215 0.000 0.642 110 V HN 0.412 nan 8.190 nan 0.000 0.446 111 E N -0.428 119.784 120.200 0.020 0.000 2.085 111 E HA -0.219 4.132 4.350 0.001 0.000 0.194 111 E C 2.352 178.909 176.600 -0.072 0.000 0.994 111 E CA 1.230 57.609 56.400 -0.036 0.000 0.801 111 E CB -0.105 29.580 29.700 -0.026 0.000 0.743 111 E HN 0.519 nan 8.360 nan 0.000 0.453 112 E N 0.577 120.752 120.200 -0.042 0.000 2.072 112 E HA -0.204 4.146 4.350 0.001 0.000 0.191 112 E C 1.935 178.485 176.600 -0.083 0.000 0.985 112 E CA 0.828 57.199 56.400 -0.049 0.000 0.801 112 E CB -0.115 29.574 29.700 -0.018 0.000 0.750 112 E HN 0.353 nan 8.360 nan 0.000 0.452 113 E N 0.518 120.672 120.200 -0.077 0.000 2.106 113 E HA -0.129 4.222 4.350 0.001 0.000 0.192 113 E C 2.155 178.510 176.600 -0.408 0.000 0.984 113 E CA 0.586 56.920 56.400 -0.110 0.000 0.806 113 E CB -0.046 29.680 29.700 0.043 0.000 0.750 113 E HN 0.201 nan 8.360 nan 0.000 0.458 114 I N 0.784 120.983 120.570 -0.618 0.000 2.454 114 I HA -0.259 3.912 4.170 0.001 0.000 0.254 114 I C 2.342 178.170 176.117 -0.481 0.000 1.156 114 I CA 0.950 61.645 61.300 -1.009 0.000 1.433 114 I CB -0.192 37.389 38.000 -0.698 0.000 1.082 114 I HN 0.071 nan 8.210 nan 0.000 0.432 115 K N 0.710 120.952 120.400 -0.263 0.000 1.973 115 K HA -0.103 4.217 4.320 0.001 0.000 0.210 115 K C 1.991 178.534 176.600 -0.096 0.000 1.045 115 K CA 1.352 57.556 56.287 -0.139 0.000 0.937 115 K CB -0.351 32.093 32.500 -0.093 0.000 0.721 115 K HN 0.080 nan 8.250 nan 0.000 0.438 116 V N 0.411 120.276 119.914 -0.082 0.000 2.794 116 V HA -0.192 3.928 4.120 0.001 0.000 0.260 116 V C 1.588 177.689 176.094 0.012 0.000 1.103 116 V CA 1.774 64.055 62.300 -0.032 0.000 1.125 116 V CB -1.214 30.597 31.823 -0.020 0.000 0.702 116 V HN 0.772 nan 8.190 nan 0.000 0.494 117 G N 0.596 109.410 108.800 0.024 0.000 2.199 117 G HA2 -0.290 3.671 3.960 0.001 0.000 0.254 117 G HA3 -0.290 3.671 3.960 0.001 0.000 0.254 117 G C 0.184 175.269 174.900 0.308 0.000 0.982 117 G CA 0.591 45.781 45.100 0.151 0.000 0.632 117 G HN 0.844 nan 8.290 nan 0.000 0.529 118 K N -1.517 119.073 120.400 0.316 0.000 2.548 118 K HA 0.765 5.085 4.320 0.001 0.000 0.282 118 K C -0.769 176.040 176.600 0.348 0.000 1.006 118 K CA -1.368 55.089 56.287 0.283 0.000 0.892 118 K CB 0.985 33.568 32.500 0.140 0.000 1.499 118 K HN -0.017 nan 8.250 nan 0.000 0.433 119 R N 1.393 122.025 120.500 0.221 0.000 2.343 119 R HA 0.196 4.537 4.340 0.001 0.000 0.326 119 R C 0.208 176.687 176.300 0.297 0.000 1.055 119 R CA 0.149 56.403 56.100 0.257 0.000 0.961 119 R CB -0.407 29.989 30.300 0.160 0.000 0.978 119 R HN 0.624 nan 8.270 nan 0.000 0.443 120 L N 1.594 122.999 121.223 0.304 0.000 2.609 120 L HA 0.244 4.584 4.340 0.001 0.000 0.230 120 L C -0.029 177.044 176.870 0.338 0.000 1.064 120 L CA 0.028 55.071 54.840 0.337 0.000 0.873 120 L CB 0.459 42.629 42.059 0.184 0.000 1.139 120 L HN 0.191 nan 8.230 nan 0.000 0.490 121 V N 1.152 121.232 119.914 0.276 0.000 2.383 121 V HA 0.258 4.379 4.120 0.001 0.000 0.275 121 V C -0.276 175.943 176.094 0.207 0.000 1.036 121 V CA -0.359 62.070 62.300 0.214 0.000 0.889 121 V CB 1.264 33.183 31.823 0.160 0.000 0.985 121 V HN 0.201 nan 8.190 nan 0.000 0.459 122 Q N 4.099 123.997 119.800 0.163 0.000 2.333 122 Q HA 0.576 4.916 4.340 0.001 0.000 0.268 122 Q C -1.344 174.522 176.000 -0.222 0.000 1.007 122 Q CA -0.520 55.346 55.803 0.105 0.000 0.810 122 Q CB 2.094 31.029 28.738 0.328 0.000 1.264 122 Q HN 0.608 nan 8.270 nan 0.000 0.452 123 V N 2.710 122.477 119.914 -0.244 0.000 2.607 123 V HA 0.324 4.444 4.120 0.001 0.000 0.289 123 V C 1.106 176.814 176.094 -0.644 0.000 1.053 123 V CA -0.086 61.887 62.300 -0.545 0.000 0.996 123 V CB 1.462 32.963 31.823 -0.537 0.000 0.995 123 V HN 0.966 nan 8.190 nan 0.000 0.476 124 G N 3.189 111.464 108.800 -0.875 0.000 3.471 124 G HA2 0.161 4.121 3.960 0.001 0.000 0.254 124 G HA3 0.161 4.121 3.960 0.001 0.000 0.254 124 G C -0.122 174.699 174.900 -0.131 0.000 1.199 124 G CA -0.166 44.658 45.100 -0.459 0.000 1.683 124 G HN 0.453 nan 8.290 nan 0.000 0.625 125 F N 1.928 121.894 119.950 0.026 0.000 2.566 125 F HA 0.178 4.706 4.527 0.001 0.000 0.349 125 F C 1.800 177.607 175.800 0.012 0.000 1.245 125 F CA -1.436 56.578 58.000 0.023 0.000 1.169 125 F CB 0.906 39.857 39.000 -0.082 0.000 1.470 125 F HN 0.273 nan 8.300 nan 0.000 0.634 126 M N 1.209 120.913 119.600 0.174 0.000 2.476 126 M HA -0.007 4.473 4.480 0.001 0.000 0.262 126 M C 1.535 177.752 176.300 -0.139 0.000 1.079 126 M CA 1.323 56.655 55.300 0.054 0.000 1.104 126 M CB -0.769 31.685 32.600 -0.243 0.000 1.409 126 M HN 0.421 nan 8.290 nan 0.000 0.467 127 R N 1.094 121.380 120.500 -0.356 0.000 2.127 127 R HA -0.045 4.295 4.340 0.001 0.000 0.238 127 R C 2.223 178.278 176.300 -0.409 0.000 1.134 127 R CA 1.462 57.233 56.100 -0.549 0.000 0.975 127 R CB -0.435 29.404 30.300 -0.768 0.000 0.865 127 R HN 0.564 nan 8.270 nan 0.000 0.447 128 R N -0.503 119.683 120.500 -0.522 0.000 2.241 128 R HA -0.144 4.196 4.340 0.001 0.000 0.224 128 R C 0.920 176.839 176.300 -0.634 0.000 1.101 128 R CA 1.143 56.703 56.100 -0.900 0.000 0.995 128 R CB -0.036 29.391 30.300 -1.455 0.000 0.870 128 R HN 0.354 nan 8.270 nan 0.000 0.463 129 Y N -0.078 120.125 120.300 -0.162 0.000 2.458 129 Y HA 0.110 4.660 4.550 0.001 0.000 0.256 129 Y C 0.671 176.601 175.900 0.050 0.000 1.159 129 Y CA -0.636 57.440 58.100 -0.039 0.000 1.261 129 Y CB 0.240 38.674 38.460 -0.043 0.000 1.119 129 Y HN -0.032 nan 8.280 nan 0.000 0.524 130 D N 0.586 121.107 120.400 0.202 0.000 2.389 130 D HA -0.039 4.602 4.640 0.001 0.000 0.247 130 D C 1.252 177.712 176.300 0.267 0.000 1.128 130 D CA 0.633 54.809 54.000 0.292 0.000 0.884 130 D CB 1.518 42.601 40.800 0.473 0.000 1.194 130 D HN 0.304 nan 8.370 nan 0.000 0.441 131 S N 2.594 118.418 115.700 0.206 0.000 2.400 131 S HA -0.125 4.345 4.470 0.001 0.000 0.232 131 S C 1.960 176.637 174.600 0.129 0.000 1.025 131 S CA 1.056 59.346 58.200 0.151 0.000 0.993 131 S CB -0.452 62.815 63.200 0.110 0.000 0.808 131 S HN 0.618 nan 8.310 nan 0.000 0.478 132 G N 0.382 109.253 108.800 0.118 0.000 2.433 132 G HA2 -0.128 3.832 3.960 0.001 0.000 0.216 132 G HA3 -0.128 3.832 3.960 0.001 0.000 0.216 132 G C 1.200 176.111 174.900 0.018 0.000 1.186 132 G CA 0.832 45.945 45.100 0.021 0.000 0.779 132 G HN 0.578 nan 8.290 nan 0.000 0.543 133 Y N 0.406 120.791 120.300 0.141 0.000 2.274 133 Y HA -0.047 4.504 4.550 0.000 0.000 0.290 133 Y C 3.013 179.031 175.900 0.196 0.000 1.145 133 Y CA 0.661 58.864 58.100 0.172 0.000 1.203 133 Y CB -0.332 38.257 38.460 0.215 0.000 0.984 133 Y HN 0.044 nan 8.280 nan 0.000 0.533 134 V N -0.142 119.967 119.914 0.325 0.000 2.343 134 V HA -0.335 3.785 4.120 0.001 0.000 0.247 134 V C 2.067 178.240 176.094 0.133 0.000 1.051 134 V CA 2.001 64.453 62.300 0.253 0.000 1.036 134 V CB -0.571 31.369 31.823 0.196 0.000 0.654 134 V HN 0.437 nan 8.190 nan 0.000 0.451 135 Q N -0.542 119.313 119.800 0.091 0.000 2.084 135 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 135 Q C 2.313 178.315 176.000 0.004 0.000 0.978 135 Q CA 1.575 57.399 55.803 0.036 0.000 0.844 135 Q CB -0.258 28.492 28.738 0.021 0.000 0.898 135 Q HN 0.537 nan 8.270 nan 0.000 0.426 136 L N 0.587 121.812 121.223 0.004 0.000 2.042 136 L HA -0.248 4.093 4.340 0.001 0.000 0.210 136 L C 2.474 179.301 176.870 -0.071 0.000 1.076 136 L CA 1.203 56.027 54.840 -0.028 0.000 0.749 136 L CB -0.415 41.636 42.059 -0.013 0.000 0.893 136 L HN 0.147 nan 8.230 nan 0.000 0.432 137 K N 0.811 121.160 120.400 -0.084 0.000 2.002 137 K HA -0.205 4.115 4.320 0.001 0.000 0.209 137 K C 1.870 178.367 176.600 -0.173 0.000 1.048 137 K CA 1.671 57.815 56.287 -0.239 0.000 0.930 137 K CB -0.155 32.158 32.500 -0.312 0.000 0.714 137 K HN 0.278 nan 8.250 nan 0.000 0.438 138 E N -0.369 119.781 120.200 -0.083 0.000 2.118 138 E HA -0.194 4.157 4.350 0.001 0.000 0.195 138 E C 1.948 178.494 176.600 -0.089 0.000 0.992 138 E CA 1.189 57.547 56.400 -0.069 0.000 0.804 138 E CB -0.222 29.465 29.700 -0.022 0.000 0.741 138 E HN 0.463 nan 8.360 nan 0.000 0.458 139 A N 1.070 123.844 122.820 -0.078 0.000 1.873 139 A HA -0.145 4.176 4.320 0.001 0.000 0.215 139 A C 2.198 179.716 177.584 -0.110 0.000 1.186 139 A CA 1.020 53.014 52.037 -0.073 0.000 0.616 139 A CB -0.629 18.341 19.000 -0.050 0.000 0.823 139 A HN 0.122 nan 8.150 nan 0.000 0.442 140 L N -0.449 120.693 121.223 -0.136 0.000 2.046 140 L HA -0.200 4.141 4.340 0.001 0.000 0.208 140 L C 2.000 178.709 176.870 -0.268 0.000 1.077 140 L CA 1.457 56.196 54.840 -0.169 0.000 0.747 140 L CB -0.662 41.291 42.059 -0.177 0.000 0.896 140 L HN 0.278 nan 8.230 nan 0.000 0.432 141 D N -0.148 120.088 120.400 -0.273 0.000 2.218 141 D HA -0.136 4.505 4.640 0.001 0.000 0.204 141 D C 1.556 177.577 176.300 -0.464 0.000 0.976 141 D CA 0.929 54.729 54.000 -0.333 0.000 0.853 141 D CB -0.215 40.456 40.800 -0.216 0.000 0.939 141 D HN 0.264 nan 8.370 nan 0.000 0.481 142 N N 0.338 118.851 118.700 -0.311 0.000 2.322 142 N HA -0.047 4.693 4.740 0.001 0.000 0.194 142 N C -0.262 175.180 175.510 -0.112 0.000 1.126 142 N CA 0.117 53.050 53.050 -0.196 0.000 0.845 142 N CB 0.016 38.462 38.487 -0.067 0.000 0.976 142 N HN 0.304 nan 8.380 nan 0.000 0.475 143 H N -1.873 117.177 119.070 -0.033 0.000 2.899 143 H HA -0.116 4.440 4.556 0.000 0.000 0.282 143 H C 1.264 176.578 175.328 -0.024 0.000 1.198 143 H CA 0.368 56.398 56.048 -0.029 0.000 1.140 143 H CB -1.884 27.864 29.762 -0.024 0.000 1.317 143 H HN 0.018 nan 8.280 nan 0.000 0.375 144 V N 1.011 120.943 119.914 0.030 0.000 2.392 144 V HA -0.216 3.904 4.120 0.001 0.000 0.249 144 V C 2.374 178.480 176.094 0.021 0.000 1.059 144 V CA 2.412 64.725 62.300 0.021 0.000 1.051 144 V CB -0.286 31.534 31.823 -0.005 0.000 0.658 144 V HN 0.642 nan 8.190 nan 0.000 0.455 145 I N -2.777 117.803 120.570 0.015 0.000 3.927 145 I HA 0.655 4.826 4.170 0.001 0.000 0.332 145 I C 0.939 177.067 176.117 0.020 0.000 1.485 145 I CA 0.241 61.548 61.300 0.012 0.000 1.131 145 I CB -0.205 37.795 38.000 -0.000 0.000 1.092 145 I HN 0.240 nan 8.210 nan 0.000 0.410 146 G N 2.146 110.970 108.800 0.041 0.000 2.601 146 G HA2 -0.237 3.723 3.960 0.001 0.000 0.261 146 G HA3 -0.237 3.723 3.960 0.001 0.000 0.261 146 G C -0.343 174.578 174.900 0.036 0.000 1.289 146 G CA -0.200 44.926 45.100 0.044 0.000 0.920 146 G HN 0.493 nan 8.290 nan 0.000 0.571 147 E N 1.822 122.037 120.200 0.025 0.000 2.417 147 E HA 0.249 4.600 4.350 0.001 0.000 0.261 147 E C -1.949 174.651 176.600 0.001 0.000 1.000 147 E CA -0.948 55.460 56.400 0.014 0.000 0.919 147 E CB 0.411 30.116 29.700 0.008 0.000 0.955 147 E HN 0.214 nan 8.360 nan 0.000 0.455 148 P HA 0.037 nan 4.420 nan 0.000 0.268 148 P C 0.249 177.537 177.300 -0.019 0.000 1.205 148 P CA 0.262 63.350 63.100 -0.021 0.000 0.771 148 P CB 0.603 32.283 31.700 -0.033 0.000 0.858 149 L N 0.943 122.152 121.223 -0.024 0.000 2.758 149 L HA 0.354 4.695 4.340 0.001 0.000 0.234 149 L C 0.767 177.613 176.870 -0.040 0.000 1.049 149 L CA 0.458 55.285 54.840 -0.021 0.000 0.908 149 L CB 0.053 42.106 42.059 -0.009 0.000 1.362 149 L HN 0.325 nan 8.230 nan 0.000 0.499 150 M N 0.013 119.568 119.600 -0.074 0.000 2.575 150 M HA 0.519 4.999 4.480 0.001 0.000 0.284 150 M C -1.576 174.581 176.300 -0.238 0.000 1.253 150 M CA -0.257 54.948 55.300 -0.159 0.000 0.861 150 M CB 3.642 36.126 32.600 -0.192 0.000 1.733 150 M HN -0.155 nan 8.290 nan 0.000 0.462 151 I N 1.502 121.881 120.570 -0.318 0.000 2.534 151 I HA 0.403 4.573 4.170 0.001 0.000 0.288 151 I C -1.158 174.736 176.117 -0.372 0.000 1.077 151 I CA -0.839 60.300 61.300 -0.268 0.000 1.051 151 I CB 1.807 39.761 38.000 -0.075 0.000 1.234 151 I HN 0.607 nan 8.210 nan 0.000 0.425 152 H N 4.934 124.023 119.070 0.032 0.000 2.466 152 H HA 0.629 5.185 4.556 0.000 0.000 0.338 152 H C -0.629 174.724 175.328 0.041 0.000 1.091 152 H CA -0.638 55.428 56.048 0.030 0.000 1.207 152 H CB 2.175 31.949 29.762 0.020 0.000 1.466 152 H HN 0.806 nan 8.280 nan 0.000 0.493 153 C N 0.897 120.288 119.300 0.153 0.000 3.239 153 C HA 0.959 5.420 4.460 0.001 0.000 0.317 153 C C -0.592 174.468 174.990 0.115 0.000 1.310 153 C CA -0.898 58.194 59.018 0.124 0.000 1.371 153 C CB 0.956 28.771 27.740 0.125 0.000 1.714 153 C HN 1.014 nan 8.230 nan 0.000 0.473 154 A N 0.299 123.184 122.820 0.109 0.000 2.486 154 A HA 0.819 5.139 4.320 0.001 0.000 0.300 154 A C -1.351 176.306 177.584 0.122 0.000 1.048 154 A CA -0.246 51.860 52.037 0.115 0.000 0.696 154 A CB 1.014 20.075 19.000 0.102 0.000 1.278 154 A HN 1.310 nan 8.150 nan 0.000 0.405 155 H N 1.839 120.927 119.070 0.029 0.000 2.887 155 H HA 0.524 5.081 4.556 0.000 0.000 0.300 155 H C -0.422 174.870 175.328 -0.060 0.000 1.038 155 H CA -0.523 55.513 56.048 -0.019 0.000 1.352 155 H CB 0.375 30.160 29.762 0.038 0.000 1.473 155 H HN 0.653 nan 8.280 nan 0.000 0.503 156 R N 3.595 124.109 120.500 0.024 0.000 2.514 156 R HA 0.272 4.612 4.340 0.001 0.000 0.301 156 R C -0.923 175.280 176.300 -0.163 0.000 0.962 156 R CA -0.972 55.082 56.100 -0.076 0.000 0.882 156 R CB 1.652 31.856 30.300 -0.161 0.000 1.143 156 R HN 0.529 nan 8.270 nan 0.000 0.452 157 N N 2.011 120.644 118.700 -0.113 0.000 2.258 157 N HA 0.323 5.064 4.740 0.001 0.000 0.299 157 N C -2.218 173.193 175.510 -0.166 0.000 1.047 157 N CA -2.031 51.025 53.050 0.010 0.000 0.814 157 N CB 2.165 40.697 38.487 0.075 0.000 1.413 157 N HN 0.093 nan 8.380 nan 0.000 0.478 158 P HA -0.039 nan 4.420 nan 0.000 0.214 158 P C -0.325 176.880 177.300 -0.158 0.000 1.163 158 P CA 1.252 64.249 63.100 -0.172 0.000 0.883 158 P CB 0.225 31.885 31.700 -0.066 0.000 0.788 159 T N -2.133 112.361 114.554 -0.099 0.000 2.957 159 T HA 0.439 4.790 4.350 0.001 0.000 0.336 159 T C -1.089 173.552 174.700 -0.099 0.000 1.462 159 T CA -0.744 61.298 62.100 -0.095 0.000 1.073 159 T CB 0.749 69.586 68.868 -0.051 0.000 1.319 159 T HN -0.211 nan 8.240 nan 0.000 0.485 160 V N 1.317 121.148 119.914 -0.138 0.000 3.345 160 V HA 1.058 5.178 4.120 0.001 0.000 0.308 160 V C 0.957 177.042 176.094 -0.014 0.000 1.168 160 V CA -0.479 61.724 62.300 -0.162 0.000 1.024 160 V CB 0.973 32.512 31.823 -0.474 0.000 1.211 160 V HN 1.042 nan 8.190 nan 0.000 0.461 161 G N -0.772 108.068 108.800 0.066 0.000 2.502 161 G HA2 0.339 4.299 3.960 0.001 0.000 0.305 161 G HA3 0.339 4.299 3.960 0.001 0.000 0.305 161 G C 0.145 175.152 174.900 0.177 0.000 1.190 161 G CA -0.042 45.127 45.100 0.116 0.000 0.933 161 G HN 0.798 nan 8.290 nan 0.000 0.503 162 D N 0.518 121.017 120.400 0.164 0.000 2.149 162 D HA -0.180 4.460 4.640 0.001 0.000 0.198 162 D C 2.039 178.488 176.300 0.248 0.000 0.990 162 D CA 1.447 55.580 54.000 0.222 0.000 0.839 162 D CB 0.060 40.939 40.800 0.133 0.000 0.948 162 D HN 0.529 nan 8.370 nan 0.000 0.460 163 N N 0.749 119.551 118.700 0.171 0.000 2.289 163 N HA -0.223 4.517 4.740 0.001 0.000 0.184 163 N C 0.810 176.433 175.510 0.188 0.000 1.016 163 N CA 0.334 53.464 53.050 0.132 0.000 0.872 163 N CB -1.058 37.495 38.487 0.111 0.000 0.973 163 N HN 0.312 nan 8.380 nan 0.000 0.433 164 Y N 2.631 123.013 120.300 0.136 0.000 2.544 164 Y HA 0.083 4.634 4.550 0.000 0.000 0.330 164 Y C 0.732 176.744 175.900 0.187 0.000 1.136 164 Y CA -0.015 58.153 58.100 0.112 0.000 1.417 164 Y CB 0.403 38.901 38.460 0.063 0.000 1.229 164 Y HN 0.110 nan 8.280 nan 0.000 0.532 165 T N 0.751 115.192 114.554 -0.188 0.000 2.924 165 T HA 0.226 4.577 4.350 0.001 0.000 0.291 165 T C 0.997 175.606 174.700 -0.151 0.000 1.045 165 T CA -0.392 61.695 62.100 -0.021 0.000 1.015 165 T CB 1.582 70.444 68.868 -0.011 0.000 1.103 165 T HN 0.612 nan 8.240 nan 0.000 0.496 166 T N 1.718 116.274 114.554 0.004 0.000 2.620 166 T HA -0.220 4.130 4.350 0.001 0.000 0.267 166 T C 1.707 176.394 174.700 -0.022 0.000 1.044 166 T CA 2.394 64.513 62.100 0.033 0.000 1.161 166 T CB -0.719 68.186 68.868 0.062 0.000 0.862 166 T HN 0.943 nan 8.240 nan 0.000 0.438 167 D N 0.537 120.898 120.400 -0.065 0.000 2.264 167 D HA -0.097 4.544 4.640 0.001 0.000 0.208 167 D C 1.967 178.176 176.300 -0.152 0.000 0.966 167 D CA 0.797 54.748 54.000 -0.082 0.000 0.864 167 D CB -0.453 40.300 40.800 -0.078 0.000 0.933 167 D HN 0.395 nan 8.370 nan 0.000 0.499 168 M N 0.422 119.851 119.600 -0.286 0.000 2.358 168 M HA -0.037 4.444 4.480 0.001 0.000 0.264 168 M C 2.363 178.519 176.300 -0.239 0.000 1.064 168 M CA 1.078 56.138 55.300 -0.400 0.000 1.093 168 M CB -0.093 32.014 32.600 -0.823 0.000 1.401 168 M HN 0.139 nan 8.290 nan 0.000 0.440 169 A N 0.072 122.830 122.820 -0.104 0.000 1.940 169 A HA -0.132 4.188 4.320 0.001 0.000 0.219 169 A C 2.081 179.649 177.584 -0.026 0.000 1.176 169 A CA 2.062 54.140 52.037 0.067 0.000 0.631 169 A CB -0.864 18.199 19.000 0.105 0.000 0.814 169 A HN 0.451 nan 8.150 nan 0.000 0.446 170 V N -3.383 116.493 119.914 -0.064 0.000 2.575 170 V HA -0.008 4.112 4.120 0.001 0.000 0.242 170 V C 2.104 178.137 176.094 -0.102 0.000 1.045 170 V CA 1.376 63.625 62.300 -0.086 0.000 1.065 170 V CB -0.847 30.920 31.823 -0.092 0.000 0.717 170 V HN 0.162 nan 8.190 nan 0.000 0.467 171 V N 0.705 120.552 119.914 -0.112 0.000 2.591 171 V HA -0.067 4.053 4.120 0.001 0.000 0.249 171 V C 2.290 178.315 176.094 -0.114 0.000 1.053 171 V CA 2.261 64.489 62.300 -0.121 0.000 1.068 171 V CB -0.604 31.138 31.823 -0.135 0.000 0.689 171 V HN 0.503 nan 8.190 nan 0.000 0.462 172 D N -0.663 119.676 120.400 -0.101 0.000 2.566 172 D HA 0.017 4.657 4.640 0.001 0.000 0.253 172 D C 2.317 178.603 176.300 -0.023 0.000 0.992 172 D CA 1.377 55.337 54.000 -0.065 0.000 0.940 172 D CB 0.128 40.900 40.800 -0.046 0.000 1.095 172 D HN 0.301 nan 8.370 nan 0.000 0.480 173 T N 1.258 115.798 114.554 -0.024 0.000 2.706 173 T HA -0.063 4.287 4.350 0.001 0.000 0.255 173 T C 1.752 176.413 174.700 -0.065 0.000 1.048 173 T CA 0.415 62.458 62.100 -0.096 0.000 1.153 173 T CB -0.333 68.410 68.868 -0.208 0.000 0.865 173 T HN -0.030 nan 8.240 nan 0.000 0.414 174 L N 1.810 122.990 121.223 -0.071 0.000 2.549 174 L HA 0.141 4.481 4.340 0.001 0.000 0.229 174 L C 2.191 179.041 176.870 -0.033 0.000 1.158 174 L CA 0.780 55.608 54.840 -0.021 0.000 0.842 174 L CB -0.664 41.360 42.059 -0.059 0.000 0.952 174 L HN 0.060 nan 8.230 nan 0.000 0.452 175 V N -0.762 119.103 119.914 -0.081 0.000 2.515 175 V HA -0.272 3.849 4.120 0.001 0.000 0.250 175 V C 2.467 178.412 176.094 -0.249 0.000 1.058 175 V CA 1.714 63.911 62.300 -0.172 0.000 1.064 175 V CB -0.612 31.107 31.823 -0.174 0.000 0.675 175 V HN 0.625 nan 8.190 nan 0.000 0.461 176 H N -0.149 118.910 119.070 -0.018 0.000 2.326 176 H HA -0.103 4.453 4.556 0.000 0.000 0.301 176 H C 2.344 177.587 175.328 -0.141 0.000 1.081 176 H CA 1.927 57.928 56.048 -0.078 0.000 1.334 176 H CB -0.066 29.714 29.762 0.030 0.000 1.385 176 H HN 0.475 nan 8.280 nan 0.000 0.504 177 E N 0.827 121.082 120.200 0.093 0.000 2.085 177 E HA -0.106 4.244 4.350 0.001 0.000 0.194 177 E C 2.419 179.018 176.600 -0.002 0.000 0.994 177 E CA 0.635 57.068 56.400 0.055 0.000 0.801 177 E CB -0.294 29.469 29.700 0.104 0.000 0.743 177 E HN 0.409 nan 8.360 nan 0.000 0.453 178 I N 0.723 121.255 120.570 -0.064 0.000 2.264 178 I HA -0.300 3.870 4.170 0.001 0.000 0.248 178 I C 2.111 178.264 176.117 0.061 0.000 1.111 178 I CA 1.652 62.915 61.300 -0.061 0.000 1.382 178 I CB -0.253 37.638 38.000 -0.182 0.000 1.060 178 I HN 0.158 nan 8.210 nan 0.000 0.418 179 D N 0.313 120.566 120.400 -0.246 0.000 2.091 179 D HA -0.163 4.478 4.640 0.001 0.000 0.199 179 D C 2.183 178.280 176.300 -0.337 0.000 0.980 179 D CA 0.995 54.751 54.000 -0.408 0.000 0.831 179 D CB 0.042 40.112 40.800 -1.217 0.000 0.987 179 D HN 0.046 nan 8.370 nan 0.000 0.460 180 V N 0.259 120.024 119.914 -0.249 0.000 2.427 180 V HA -0.127 3.994 4.120 0.001 0.000 0.248 180 V C 2.313 178.433 176.094 0.043 0.000 1.051 180 V CA 1.231 63.459 62.300 -0.121 0.000 1.048 180 V CB -0.368 31.266 31.823 -0.315 0.000 0.666 180 V HN 0.325 nan 8.190 nan 0.000 0.456 181 L N 0.311 121.567 121.223 0.056 0.000 2.017 181 L HA -0.179 4.161 4.340 0.001 0.000 0.208 181 L C 2.591 179.497 176.870 0.060 0.000 1.073 181 L CA 2.297 57.206 54.840 0.114 0.000 0.745 181 L CB -1.060 41.115 42.059 0.194 0.000 0.894 181 L HN 0.695 nan 8.230 nan 0.000 0.432 182 H N -2.343 116.762 119.070 0.058 0.000 2.457 182 H HA -0.244 4.312 4.556 0.000 0.000 0.294 182 H C 1.958 177.279 175.328 -0.013 0.000 1.064 182 H CA 1.187 57.151 56.048 -0.140 0.000 1.330 182 H CB -0.688 28.817 29.762 -0.427 0.000 1.395 182 H HN 0.453 nan 8.280 nan 0.000 0.541 183 W N 1.387 122.277 121.300 -0.683 0.000 2.381 183 W HA -0.025 4.635 4.660 0.000 0.000 0.301 183 W C 1.581 177.993 176.519 -0.178 0.000 1.205 183 W CA 1.264 58.364 57.345 -0.409 0.000 1.285 183 W CB -0.398 28.810 29.460 -0.419 0.000 1.133 183 W HN 0.240 nan 8.180 nan 0.000 0.521 184 L N 0.557 121.572 121.223 -0.346 0.000 2.017 184 L HA -0.194 4.146 4.340 0.001 0.000 0.208 184 L C 2.298 178.956 176.870 -0.354 0.000 1.073 184 L CA 1.882 56.427 54.840 -0.492 0.000 0.745 184 L CB -1.037 40.920 42.059 -0.170 0.000 0.894 184 L HN 0.074 nan 8.230 nan 0.000 0.432 185 V N -4.316 115.481 119.914 -0.194 0.000 3.647 185 V HA 0.206 4.327 4.120 0.001 0.000 0.279 185 V C 0.720 176.748 176.094 -0.109 0.000 1.314 185 V CA 0.061 62.282 62.300 -0.133 0.000 1.125 185 V CB -0.585 31.194 31.823 -0.074 0.000 0.907 185 V HN 0.670 nan 8.190 nan 0.000 0.434 186 N N 1.570 120.203 118.700 -0.112 0.000 2.696 186 N HA -0.204 4.536 4.740 0.001 0.000 0.256 186 N C -0.825 174.668 175.510 -0.029 0.000 1.031 186 N CA 1.372 54.392 53.050 -0.050 0.000 0.730 186 N CB -1.484 36.962 38.487 -0.067 0.000 0.894 186 N HN 0.915 nan 8.380 nan 0.000 0.544 187 D N -0.252 120.124 120.400 -0.040 0.000 2.717 187 D HA 0.326 4.966 4.640 0.001 0.000 0.223 187 D C -1.398 174.788 176.300 -0.190 0.000 1.240 187 D CA -0.408 53.545 54.000 -0.079 0.000 0.801 187 D CB 1.079 41.833 40.800 -0.076 0.000 1.556 187 D HN 0.091 nan 8.370 nan 0.000 0.462 188 D N 1.204 121.497 120.400 -0.177 0.000 2.193 188 D HA 0.217 4.857 4.640 0.001 0.000 0.249 188 D C -0.026 176.124 176.300 -0.251 0.000 1.034 188 D CA -0.097 53.738 54.000 -0.275 0.000 0.902 188 D CB 0.712 41.447 40.800 -0.107 0.000 1.182 188 D HN 0.258 nan 8.370 nan 0.000 0.436 189 Y N 0.651 120.915 120.300 -0.059 0.000 2.426 189 Y HA 0.086 4.637 4.550 0.000 0.000 0.344 189 Y C 1.757 177.630 175.900 -0.044 0.000 1.256 189 Y CA 0.094 58.162 58.100 -0.053 0.000 1.451 189 Y CB 0.747 39.159 38.460 -0.081 0.000 1.342 189 Y HN 0.511 nan 8.280 nan 0.000 0.600 190 E N -0.322 119.964 120.200 0.143 0.000 2.583 190 E HA 0.158 4.508 4.350 0.001 0.000 0.204 190 E C -0.677 175.946 176.600 0.038 0.000 0.860 190 E CA 0.467 56.906 56.400 0.065 0.000 1.473 190 E CB 0.522 30.250 29.700 0.046 0.000 1.469 190 E HN 0.562 nan 8.360 nan 0.000 0.788 191 S N 0.008 115.729 115.700 0.034 0.000 2.579 191 S HA 0.672 5.142 4.470 0.001 0.000 0.272 191 S C -0.753 173.831 174.600 -0.027 0.000 1.141 191 S CA -0.331 57.869 58.200 -0.000 0.000 0.843 191 S CB 1.909 65.110 63.200 0.001 0.000 1.122 191 S HN 0.399 nan 8.310 nan 0.000 0.468 192 V N -1.256 118.629 119.914 -0.049 0.000 3.007 192 V HA 0.878 4.998 4.120 0.001 0.000 0.311 192 V C -1.118 174.939 176.094 -0.061 0.000 1.120 192 V CA -0.604 61.650 62.300 -0.076 0.000 0.980 192 V CB 1.437 33.189 31.823 -0.118 0.000 1.033 192 V HN 1.232 nan 8.190 nan 0.000 0.429 193 Q N 1.696 121.455 119.800 -0.068 0.000 2.309 193 Q HA 0.723 5.063 4.340 0.001 0.000 0.273 193 Q C -2.309 173.636 176.000 -0.092 0.000 1.040 193 Q CA -0.611 55.155 55.803 -0.061 0.000 0.834 193 Q CB 2.881 31.594 28.738 -0.041 0.000 1.345 193 Q HN 0.838 nan 8.270 nan 0.000 0.414 194 V N 5.192 125.041 119.914 -0.108 0.000 2.459 194 V HA 0.547 4.667 4.120 0.001 0.000 0.295 194 V C -0.310 175.651 176.094 -0.222 0.000 1.029 194 V CA -0.503 61.672 62.300 -0.208 0.000 0.874 194 V CB 1.534 33.196 31.823 -0.269 0.000 0.985 194 V HN 0.673 nan 8.190 nan 0.000 0.438 195 I N 4.740 125.148 120.570 -0.269 0.000 2.418 195 I HA 0.425 4.596 4.170 0.001 0.000 0.287 195 I C -1.246 174.721 176.117 -0.251 0.000 1.008 195 I CA -0.632 60.567 61.300 -0.169 0.000 1.104 195 I CB 1.704 39.656 38.000 -0.079 0.000 1.264 195 I HN 0.490 nan 8.210 nan 0.000 0.438 196 Y N 6.379 126.664 120.300 -0.025 0.000 2.367 196 Y HA 0.413 4.962 4.550 -0.000 0.000 0.342 196 Y C -1.934 173.943 175.900 -0.038 0.000 0.979 196 Y CA -1.955 56.126 58.100 -0.032 0.000 1.161 196 Y CB 0.439 38.883 38.460 -0.027 0.000 1.155 196 Y HN 0.393 nan 8.280 nan 0.000 0.503 197 P HA 0.149 nan 4.420 nan 0.000 0.276 197 P C -0.668 176.642 177.300 0.017 0.000 1.261 197 P CA -1.075 62.034 63.100 0.014 0.000 0.800 197 P CB 0.689 32.363 31.700 -0.044 0.000 1.066 198 K N 1.074 121.470 120.400 -0.006 0.000 2.579 198 K HA -0.149 4.172 4.320 0.001 0.000 0.277 198 K C 0.233 176.815 176.600 -0.030 0.000 0.985 198 K CA 0.551 56.829 56.287 -0.015 0.000 1.088 198 K CB 0.134 32.622 32.500 -0.020 0.000 0.836 198 K HN 0.236 nan 8.250 nan 0.000 0.487 199 K N 1.602 121.990 120.400 -0.020 0.000 2.319 199 K HA 0.001 4.321 4.320 0.001 0.000 0.265 199 K C -0.426 176.156 176.600 -0.030 0.000 1.000 199 K CA 0.104 56.378 56.287 -0.022 0.000 0.943 199 K CB 0.942 33.434 32.500 -0.013 0.000 0.950 199 K HN 0.532 nan 8.250 nan 0.000 0.485 200 S N 1.501 117.186 115.700 -0.024 0.000 2.508 200 S HA 0.142 4.613 4.470 0.001 0.000 0.284 200 S C 0.795 175.428 174.600 0.054 0.000 1.192 200 S CA -0.608 57.605 58.200 0.021 0.000 1.070 200 S CB 0.724 63.975 63.200 0.085 0.000 1.004 200 S HN 0.680 nan 8.310 nan 0.000 0.493 201 K N 3.628 124.063 120.400 0.059 0.000 2.360 201 K HA -0.088 4.232 4.320 0.001 0.000 0.201 201 K C 0.633 177.265 176.600 0.054 0.000 1.046 201 K CA 1.372 57.688 56.287 0.048 0.000 0.940 201 K CB -0.295 32.233 32.500 0.046 0.000 0.748 201 K HN 0.468 nan 8.250 nan 0.000 0.465 202 N N 1.081 119.831 118.700 0.083 0.000 2.424 202 N HA 0.044 4.784 4.740 0.001 0.000 0.178 202 N C 0.193 175.733 175.510 0.051 0.000 1.060 202 N CA 0.683 53.774 53.050 0.068 0.000 0.901 202 N CB 0.229 38.763 38.487 0.077 0.000 0.979 202 N HN 0.322 nan 8.380 nan 0.000 0.451 203 A N 1.254 124.110 122.820 0.061 0.000 2.401 203 A HA 0.389 4.709 4.320 0.001 0.000 0.259 203 A C 0.519 178.091 177.584 -0.020 0.000 1.103 203 A CA -0.438 51.611 52.037 0.020 0.000 0.789 203 A CB 0.179 19.199 19.000 0.033 0.000 1.035 203 A HN 0.177 nan 8.150 nan 0.000 0.491 204 L N 2.948 124.131 121.223 -0.067 0.000 2.482 204 L HA 0.091 4.431 4.340 0.001 0.000 0.273 204 L C -1.180 175.627 176.870 -0.106 0.000 1.228 204 L CA -1.248 53.549 54.840 -0.072 0.000 0.827 204 L CB 0.262 42.276 42.059 -0.076 0.000 1.099 204 L HN 0.541 nan 8.230 nan 0.000 0.494 205 P HA -0.166 nan 4.420 nan 0.000 0.218 205 P C 0.915 178.218 177.300 0.005 0.000 1.148 205 P CA 1.406 64.508 63.100 0.004 0.000 0.822 205 P CB -0.071 31.657 31.700 0.046 0.000 0.784 206 H N -2.508 116.576 119.070 0.023 0.000 2.547 206 H HA 0.279 4.836 4.556 0.001 0.000 0.266 206 H C 0.312 175.655 175.328 0.025 0.000 0.988 206 H CA -0.363 55.694 56.048 0.016 0.000 1.147 206 H CB -0.639 29.134 29.762 0.018 0.000 1.365 206 H HN 0.043 nan 8.280 nan 0.000 0.589 207 L N 0.850 121.886 121.223 -0.312 0.000 2.346 207 L HA 0.379 4.719 4.340 0.001 0.000 0.276 207 L C -0.848 175.997 176.870 -0.043 0.000 1.006 207 L CA -0.915 53.824 54.840 -0.169 0.000 0.817 207 L CB 1.905 43.832 42.059 -0.219 0.000 1.272 207 L HN 0.034 nan 8.230 nan 0.000 0.421 208 K N 3.783 124.199 120.400 0.026 0.000 2.206 208 K HA 0.273 4.593 4.320 0.001 0.000 0.268 208 K C -1.264 175.431 176.600 0.157 0.000 1.111 208 K CA -0.198 56.129 56.287 0.067 0.000 0.955 208 K CB 0.173 32.694 32.500 0.035 0.000 1.406 208 K HN 0.537 nan 8.250 nan 0.000 0.427 209 D N 3.265 123.725 120.400 0.100 0.000 2.757 209 D HA 0.336 4.976 4.640 0.001 0.000 0.249 209 D C -2.633 173.659 176.300 -0.012 0.000 1.168 209 D CA -1.985 52.075 54.000 0.099 0.000 0.870 209 D CB 2.027 42.915 40.800 0.146 0.000 1.411 209 D HN 0.086 nan 8.370 nan 0.000 0.525 210 P HA 0.389 nan 4.420 nan 0.000 0.297 210 P C -1.115 176.174 177.300 -0.017 0.000 1.307 210 P CA -0.615 62.420 63.100 -0.107 0.000 0.773 210 P CB 0.896 32.380 31.700 -0.361 0.000 1.265 211 Q N -0.694 119.080 119.800 -0.043 0.000 2.421 211 Q HA 0.656 4.997 4.340 0.001 0.000 0.280 211 Q C -1.005 174.915 176.000 -0.133 0.000 1.085 211 Q CA -0.673 55.041 55.803 -0.148 0.000 0.807 211 Q CB 2.393 31.030 28.738 -0.169 0.000 1.405 211 Q HN 0.309 nan 8.270 nan 0.000 0.419 212 I N 1.527 121.981 120.570 -0.192 0.000 2.466 212 I HA 0.415 4.586 4.170 0.001 0.000 0.289 212 I C -0.959 175.072 176.117 -0.143 0.000 1.026 212 I CA -0.995 60.233 61.300 -0.121 0.000 1.078 212 I CB 2.063 40.011 38.000 -0.087 0.000 1.249 212 I HN 0.243 nan 8.210 nan 0.000 0.429 213 V N 7.083 126.938 119.914 -0.099 0.000 2.378 213 V HA 0.376 4.497 4.120 0.001 0.000 0.288 213 V C -0.090 175.960 176.094 -0.073 0.000 1.016 213 V CA -0.707 61.529 62.300 -0.106 0.000 0.840 213 V CB 1.880 33.636 31.823 -0.112 0.000 0.994 213 V HN 0.376 nan 8.190 nan 0.000 0.431 214 V N 6.654 126.526 119.914 -0.069 0.000 2.394 214 V HA 0.549 4.669 4.120 0.001 0.000 0.282 214 V C -0.144 175.918 176.094 -0.053 0.000 1.031 214 V CA -0.324 61.950 62.300 -0.044 0.000 0.881 214 V CB 1.584 33.390 31.823 -0.029 0.000 0.982 214 V HN 0.690 nan 8.190 nan 0.000 0.451 215 I N 4.237 124.783 120.570 -0.039 0.000 2.512 215 I HA 0.438 4.609 4.170 0.001 0.000 0.287 215 I C -0.318 175.819 176.117 0.034 0.000 1.069 215 I CA -0.472 60.806 61.300 -0.036 0.000 1.056 215 I CB 2.221 40.151 38.000 -0.116 0.000 1.229 215 I HN 0.606 nan 8.210 nan 0.000 0.429 216 E N 4.262 124.491 120.200 0.049 0.000 2.191 216 E HA 0.400 4.750 4.350 0.001 0.000 0.278 216 E C -0.179 176.488 176.600 0.111 0.000 0.972 216 E CA -0.634 55.804 56.400 0.064 0.000 0.804 216 E CB 2.128 31.848 29.700 0.034 0.000 1.110 216 E HN 0.636 nan 8.360 nan 0.000 0.394 217 T N -0.675 113.934 114.554 0.092 0.000 2.810 217 T HA 0.215 4.565 4.350 0.001 0.000 0.277 217 T C 1.038 175.754 174.700 0.026 0.000 0.973 217 T CA -0.634 61.501 62.100 0.058 0.000 0.949 217 T CB 1.213 70.081 68.868 -0.001 0.000 1.075 217 T HN 0.329 nan 8.240 nan 0.000 0.537 218 K N 0.142 120.544 120.400 0.003 0.000 2.057 218 K HA 0.007 4.328 4.320 0.001 0.000 0.206 218 K C 2.395 178.997 176.600 0.004 0.000 1.050 218 K CA 1.238 57.529 56.287 0.006 0.000 0.935 218 K CB -0.768 31.733 32.500 0.002 0.000 0.715 218 K HN 0.808 nan 8.250 nan 0.000 0.439 219 G N -0.417 108.381 108.800 -0.003 0.000 2.598 219 G HA2 -0.020 3.940 3.960 0.001 0.000 0.215 219 G HA3 -0.020 3.940 3.960 0.001 0.000 0.215 219 G C 0.851 175.752 174.900 0.001 0.000 1.131 219 G CA 0.768 45.867 45.100 -0.003 0.000 0.785 219 G HN 0.464 nan 8.290 nan 0.000 0.539 220 G N -0.534 108.269 108.800 0.005 0.000 2.168 220 G HA2 -0.223 3.737 3.960 0.001 0.000 0.197 220 G HA3 -0.223 3.737 3.960 0.001 0.000 0.197 220 G C 0.337 175.240 174.900 0.006 0.000 0.997 220 G CA -0.149 44.955 45.100 0.007 0.000 0.658 220 G HN 0.430 nan 8.290 nan 0.000 0.513 221 I N 1.359 121.932 120.570 0.004 0.000 2.683 221 I HA 0.252 4.422 4.170 0.001 0.000 0.286 221 I C 0.690 176.813 176.117 0.009 0.000 1.175 221 I CA -0.039 61.261 61.300 -0.000 0.000 1.429 221 I CB 1.103 39.101 38.000 -0.003 0.000 1.371 221 I HN -0.102 nan 8.210 nan 0.000 0.569 222 V N 8.015 127.923 119.914 -0.010 0.000 2.370 222 V HA 0.402 4.522 4.120 0.001 0.000 0.283 222 V C 0.155 176.227 176.094 -0.037 0.000 1.023 222 V CA -0.437 61.857 62.300 -0.010 0.000 0.857 222 V CB 1.316 33.134 31.823 -0.008 0.000 0.985 222 V HN 0.434 nan 8.190 nan 0.000 0.443 223 I N 5.871 126.436 120.570 -0.008 0.000 2.377 223 I HA 0.480 4.650 4.170 0.001 0.000 0.293 223 I C -0.433 175.679 176.117 -0.009 0.000 0.987 223 I CA -0.527 60.763 61.300 -0.017 0.000 1.185 223 I CB 1.798 39.816 38.000 0.029 0.000 1.341 223 I HN 0.719 nan 8.210 nan 0.000 0.455 224 N N 5.656 124.360 118.700 0.007 0.000 2.448 224 N HA 0.612 5.353 4.740 0.001 0.000 0.279 224 N C -1.333 174.211 175.510 0.058 0.000 1.025 224 N CA -0.611 52.463 53.050 0.040 0.000 0.898 224 N CB 2.154 40.687 38.487 0.077 0.000 1.303 224 N HN 0.597 nan 8.380 nan 0.000 0.495 225 A N 1.720 124.556 122.820 0.026 0.000 2.287 225 A HA 0.416 4.736 4.320 0.001 0.000 0.317 225 A C -0.196 177.407 177.584 0.033 0.000 1.220 225 A CA -0.781 51.280 52.037 0.040 0.000 0.835 225 A CB 0.686 19.700 19.000 0.024 0.000 1.180 225 A HN 0.767 nan 8.150 nan 0.000 0.500 226 E N 3.228 123.465 120.200 0.062 0.000 2.227 226 E HA 0.527 4.878 4.350 0.001 0.000 0.282 226 E C -1.277 175.377 176.600 0.089 0.000 1.015 226 E CA -0.321 56.114 56.400 0.059 0.000 0.823 226 E CB 0.644 30.388 29.700 0.074 0.000 1.081 226 E HN 0.599 nan 8.360 nan 0.000 0.396 227 I N 5.115 125.727 120.570 0.070 0.000 2.410 227 I HA 0.227 4.398 4.170 0.001 0.000 0.286 227 I C -1.268 174.946 176.117 0.163 0.000 1.009 227 I CA -0.986 60.370 61.300 0.094 0.000 1.111 227 I CB 1.241 39.261 38.000 0.033 0.000 1.262 227 I HN 0.513 nan 8.210 nan 0.000 0.443 228 Y N 7.385 127.690 120.300 0.008 0.000 2.400 228 Y HA 0.309 4.860 4.550 0.001 0.000 0.335 228 Y C 0.240 176.116 175.900 -0.040 0.000 1.066 228 Y CA -1.469 56.629 58.100 -0.004 0.000 1.285 228 Y CB 1.439 39.908 38.460 0.014 0.000 1.103 228 Y HN 0.383 nan 8.280 nan 0.000 0.490 229 V N 1.042 121.018 119.914 0.104 0.000 3.623 229 V HA 0.271 4.391 4.120 0.001 0.000 0.271 229 V C 0.067 176.041 176.094 -0.199 0.000 1.248 229 V CA 0.876 63.099 62.300 -0.128 0.000 1.156 229 V CB -0.159 31.487 31.823 -0.294 0.000 0.870 229 V HN 0.723 nan 8.190 nan 0.000 0.453 230 N N 0.539 119.122 118.700 -0.195 0.000 2.644 230 N HA 0.188 4.928 4.740 0.001 0.000 0.313 230 N C 0.955 176.079 175.510 -0.642 0.000 1.863 230 N CA 0.610 53.515 53.050 -0.241 0.000 0.918 230 N CB 1.046 39.534 38.487 0.002 0.000 1.320 230 N HN 0.752 nan 8.380 nan 0.000 0.490 231 C N -0.553 118.098 119.300 -1.082 0.000 2.539 231 C HA 0.246 4.706 4.460 0.001 0.000 0.268 231 C C 1.737 176.450 174.990 -0.462 0.000 1.395 231 C CA 0.079 58.362 59.018 -1.226 0.000 1.757 231 C CB -0.865 26.233 27.740 -1.070 0.000 1.851 231 C HN 0.696 nan 8.230 nan 0.000 0.545 232 K N -0.449 119.743 120.400 -0.347 0.000 4.998 232 K HA -0.379 3.941 4.320 0.001 0.000 0.444 232 K C 1.201 177.742 176.600 -0.099 0.000 0.393 232 K CA 2.178 58.377 56.287 -0.146 0.000 1.908 232 K CB -2.082 30.397 32.500 -0.034 0.000 0.757 232 K HN 0.746 nan 8.250 nan 0.000 0.588 233 Y N -0.961 119.295 120.300 -0.073 0.000 2.314 233 Y HA 0.322 4.873 4.550 0.000 0.000 0.293 233 Y C 0.884 176.768 175.900 -0.026 0.000 1.129 233 Y CA 1.222 59.298 58.100 -0.040 0.000 1.201 233 Y CB 0.011 38.450 38.460 -0.035 0.000 0.999 233 Y HN 0.294 nan 8.280 nan 0.000 0.541 234 G N -1.282 107.220 108.800 -0.497 0.000 2.321 234 G HA2 0.211 4.171 3.960 0.001 0.000 0.296 234 G HA3 0.211 4.171 3.960 0.001 0.000 0.296 234 G C -2.367 172.376 174.900 -0.263 0.000 1.287 234 G CA -0.893 44.075 45.100 -0.219 0.000 0.846 234 G HN 0.206 nan 8.290 nan 0.000 0.508 235 Y N 1.413 121.622 120.300 -0.153 0.000 2.326 235 Y HA 0.654 5.204 4.550 0.001 0.000 0.337 235 Y C -0.927 174.931 175.900 -0.069 0.000 1.023 235 Y CA -0.431 57.614 58.100 -0.093 0.000 1.143 235 Y CB 1.772 40.238 38.460 0.010 0.000 1.183 235 Y HN 0.470 nan 8.280 nan 0.000 0.485 236 D N 5.973 126.032 120.400 -0.569 0.000 2.970 236 D HA 0.353 4.993 4.640 0.001 0.000 0.230 236 D C -1.668 174.406 176.300 -0.375 0.000 1.276 236 D CA -0.319 53.498 54.000 -0.305 0.000 0.910 236 D CB 1.453 42.235 40.800 -0.030 0.000 1.590 236 D HN 0.370 nan 8.370 nan 0.000 0.551 237 I N 3.176 123.590 120.570 -0.259 0.000 2.389 237 I HA 0.355 4.525 4.170 0.001 0.000 0.288 237 I C -0.229 175.861 176.117 -0.045 0.000 0.999 237 I CA -0.653 60.551 61.300 -0.159 0.000 1.129 237 I CB 1.451 39.412 38.000 -0.064 0.000 1.288 237 I HN 0.273 nan 8.210 nan 0.000 0.444 238 Q N 4.375 124.176 119.800 0.001 0.000 2.375 238 Q HA 0.516 4.856 4.340 0.001 0.000 0.271 238 Q C -1.161 174.867 176.000 0.046 0.000 1.074 238 Q CA -0.369 55.443 55.803 0.014 0.000 0.808 238 Q CB 3.346 32.099 28.738 0.026 0.000 1.327 238 Q HN 0.737 nan 8.270 nan 0.000 0.441 239 C N 1.953 121.266 119.300 0.021 0.000 2.817 239 C HA 0.424 4.884 4.460 0.001 0.000 0.385 239 C C -1.128 173.877 174.990 0.024 0.000 1.050 239 C CA -0.257 58.788 59.018 0.045 0.000 1.245 239 C CB 0.999 28.773 27.740 0.057 0.000 1.706 239 C HN 0.977 nan 8.230 nan 0.000 0.488 240 E N 5.263 125.501 120.200 0.063 0.000 2.199 240 E HA 0.652 5.003 4.350 0.001 0.000 0.265 240 E C -1.183 175.441 176.600 0.041 0.000 0.882 240 E CA -0.518 55.920 56.400 0.063 0.000 0.759 240 E CB 1.162 30.936 29.700 0.122 0.000 1.148 240 E HN 0.757 nan 8.360 nan 0.000 0.412 241 I N 4.690 125.269 120.570 0.014 0.000 2.355 241 I HA 0.235 4.405 4.170 0.001 0.000 0.288 241 I C -0.597 175.517 176.117 -0.005 0.000 0.999 241 I CA -1.016 60.276 61.300 -0.013 0.000 1.163 241 I CB 1.706 39.695 38.000 -0.019 0.000 1.316 241 I HN 0.284 nan 8.210 nan 0.000 0.454 242 V N 6.277 126.180 119.914 -0.019 0.000 2.348 242 V HA 0.451 4.572 4.120 0.001 0.000 0.270 242 V C 0.867 176.957 176.094 -0.007 0.000 1.037 242 V CA -0.287 62.017 62.300 0.006 0.000 0.872 242 V CB 0.729 32.572 31.823 0.033 0.000 1.002 242 V HN 0.904 nan 8.190 nan 0.000 0.464 243 G N 3.016 111.816 108.800 -0.000 0.000 2.568 243 G HA2 0.406 4.366 3.960 0.001 0.000 0.293 243 G HA3 0.406 4.366 3.960 0.001 0.000 0.293 243 G C 0.438 175.341 174.900 0.005 0.000 1.347 243 G CA -0.314 44.785 45.100 -0.001 0.000 1.039 243 G HN 0.644 nan 8.290 nan 0.000 0.523 244 E N -0.750 119.453 120.200 0.006 0.000 2.106 244 E HA -0.068 4.282 4.350 0.001 0.000 0.192 244 E C 0.690 177.295 176.600 0.008 0.000 0.984 244 E CA 1.154 57.558 56.400 0.007 0.000 0.806 244 E CB 0.230 29.933 29.700 0.006 0.000 0.750 244 E HN 0.337 nan 8.360 nan 0.000 0.458 245 D N -1.141 119.265 120.400 0.009 0.000 2.469 245 D HA 0.229 4.870 4.640 0.001 0.000 0.213 245 D C 0.145 176.450 176.300 0.009 0.000 1.135 245 D CA 0.249 54.254 54.000 0.008 0.000 0.834 245 D CB 1.478 42.283 40.800 0.009 0.000 1.009 245 D HN 0.152 nan 8.370 nan 0.000 0.507 246 G N -0.209 108.597 108.800 0.009 0.000 2.441 246 G HA2 0.510 4.471 3.960 0.001 0.000 0.294 246 G HA3 0.510 4.471 3.960 0.001 0.000 0.294 246 G C -1.801 173.104 174.900 0.009 0.000 1.393 246 G CA -0.741 44.364 45.100 0.008 0.000 0.796 246 G HN -0.011 nan 8.290 nan 0.000 0.494 247 I N 0.962 121.537 120.570 0.009 0.000 2.533 247 I HA 0.481 4.652 4.170 0.001 0.000 0.290 247 I C -0.319 175.800 176.117 0.004 0.000 1.056 247 I CA -0.894 60.413 61.300 0.012 0.000 1.057 247 I CB 2.036 40.050 38.000 0.023 0.000 1.240 247 I HN 0.631 nan 8.210 nan 0.000 0.423 248 I N 2.751 123.320 120.570 -0.001 0.000 2.530 248 I HA 0.685 4.855 4.170 0.001 0.000 0.297 248 I C -0.970 175.139 176.117 -0.013 0.000 1.011 248 I CA -0.688 60.605 61.300 -0.011 0.000 1.107 248 I CB 2.150 40.137 38.000 -0.022 0.000 1.285 248 I HN 0.545 nan 8.210 nan 0.000 0.436 249 K N 4.450 124.836 120.400 -0.023 0.000 2.464 249 K HA 0.512 4.832 4.320 0.001 0.000 0.253 249 K C -1.539 175.024 176.600 -0.061 0.000 0.933 249 K CA -0.861 55.408 56.287 -0.030 0.000 0.801 249 K CB 2.548 35.039 32.500 -0.016 0.000 1.271 249 K HN 0.705 nan 8.250 nan 0.000 0.430 250 L N 4.638 125.804 121.223 -0.095 0.000 2.453 250 L HA 0.299 4.639 4.340 0.001 0.000 0.272 250 L C -2.255 174.556 176.870 -0.098 0.000 1.182 250 L CA -0.912 53.837 54.840 -0.151 0.000 0.858 250 L CB 0.238 42.151 42.059 -0.244 0.000 1.120 250 L HN 0.569 nan 8.230 nan 0.000 0.474 251 P HA 0.177 nan 4.420 nan 0.000 0.274 251 P C -1.016 176.248 177.300 -0.060 0.000 1.237 251 P CA -0.506 62.559 63.100 -0.060 0.000 0.793 251 P CB 0.427 32.100 31.700 -0.045 0.000 0.977 252 E N 1.690 121.860 120.200 -0.051 0.000 2.404 252 E HA 0.155 4.505 4.350 0.001 0.000 0.261 252 E C -1.924 174.649 176.600 -0.046 0.000 1.074 252 E CA -1.222 55.148 56.400 -0.049 0.000 0.917 252 E CB -0.712 28.959 29.700 -0.048 0.000 0.965 252 E HN 0.357 nan 8.360 nan 0.000 0.433 253 P HA 0.016 nan 4.420 nan 0.000 0.268 253 P C -0.477 176.804 177.300 -0.031 0.000 1.205 253 P CA 0.150 63.224 63.100 -0.044 0.000 0.771 253 P CB 0.489 32.156 31.700 -0.055 0.000 0.858 254 S N 1.297 116.984 115.700 -0.022 0.000 2.546 254 S HA 0.280 4.750 4.470 0.001 0.000 0.290 254 S C 0.301 174.892 174.600 -0.016 0.000 1.290 254 S CA 0.302 58.492 58.200 -0.016 0.000 1.069 254 S CB -0.278 62.918 63.200 -0.006 0.000 0.846 254 S HN 0.543 nan 8.310 nan 0.000 0.495 255 S N 2.432 118.122 115.700 -0.017 0.000 2.537 255 S HA 0.524 4.994 4.470 0.001 0.000 0.270 255 S C -0.390 174.204 174.600 -0.009 0.000 1.142 255 S CA -1.096 57.095 58.200 -0.016 0.000 0.870 255 S CB 0.586 63.771 63.200 -0.025 0.000 1.112 255 S HN 0.672 nan 8.310 nan 0.000 0.466 256 I N 2.620 123.191 120.570 0.001 0.000 2.754 256 I HA 0.503 4.673 4.170 0.001 0.000 0.285 256 I C 0.448 176.575 176.117 0.017 0.000 1.166 256 I CA -0.416 60.893 61.300 0.016 0.000 1.417 256 I CB 0.817 38.830 38.000 0.021 0.000 1.382 256 I HN 0.621 nan 8.210 nan 0.000 0.588 257 S N 6.372 122.103 115.700 0.051 0.000 2.610 257 S HA 0.674 5.145 4.470 0.001 0.000 0.273 257 S C -0.604 174.076 174.600 0.134 0.000 1.274 257 S CA -0.848 57.401 58.200 0.082 0.000 1.023 257 S CB 1.817 65.141 63.200 0.207 0.000 0.962 257 S HN 0.715 nan 8.310 nan 0.000 0.523 258 L N 1.596 122.912 121.223 0.156 0.000 2.409 258 L HA 0.567 4.907 4.340 0.001 0.000 0.272 258 L C -0.752 176.253 176.870 0.226 0.000 0.980 258 L CA -0.511 54.417 54.840 0.146 0.000 0.826 258 L CB 1.854 43.959 42.059 0.077 0.000 1.268 258 L HN 0.817 nan 8.230 nan 0.000 0.407 259 R N 4.849 125.442 120.500 0.154 0.000 2.215 259 R HA 0.589 4.929 4.340 0.001 0.000 0.337 259 R C -0.987 175.347 176.300 0.057 0.000 1.010 259 R CA -0.584 55.578 56.100 0.103 0.000 0.871 259 R CB 1.140 31.435 30.300 -0.008 0.000 1.134 259 R HN 0.554 nan 8.270 nan 0.000 0.477 260 K N 1.751 122.187 120.400 0.060 0.000 2.557 260 K HA 0.066 4.386 4.320 0.001 0.000 0.257 260 K C -1.034 175.586 176.600 0.034 0.000 0.933 260 K CA -0.559 55.750 56.287 0.037 0.000 0.820 260 K CB 1.387 33.907 32.500 0.035 0.000 1.330 260 K HN 0.558 nan 8.250 nan 0.000 0.432 261 E N 1.898 122.112 120.200 0.022 0.000 2.183 261 E HA -0.288 4.062 4.350 0.001 0.000 0.196 261 E C 0.462 177.076 176.600 0.022 0.000 1.364 261 E CA 0.958 57.369 56.400 0.019 0.000 0.700 261 E CB -1.488 28.222 29.700 0.017 0.000 1.106 261 E HN 1.072 nan 8.360 nan 0.000 0.347 262 G N -0.154 108.660 108.800 0.023 0.000 2.179 262 G HA2 -0.355 3.605 3.960 0.001 0.000 0.260 262 G HA3 -0.355 3.605 3.960 0.001 0.000 0.260 262 G C 0.108 175.034 174.900 0.043 0.000 0.977 262 G CA 0.592 45.707 45.100 0.026 0.000 0.641 262 G HN 0.253 nan 8.290 nan 0.000 0.533 263 R N -0.559 119.976 120.500 0.059 0.000 2.670 263 R HA 0.645 4.985 4.340 0.001 0.000 0.289 263 R C -1.394 175.008 176.300 0.169 0.000 0.965 263 R CA -1.086 55.067 56.100 0.088 0.000 0.899 263 R CB 1.532 31.864 30.300 0.053 0.000 1.173 263 R HN 0.232 nan 8.270 nan 0.000 0.456 264 F N 2.501 122.445 119.950 -0.010 0.000 2.361 264 F HA 0.411 4.938 4.527 0.000 0.000 0.364 264 F C -0.502 175.291 175.800 -0.012 0.000 1.117 264 F CA -1.077 56.917 58.000 -0.010 0.000 1.071 264 F CB 0.758 39.752 39.000 -0.010 0.000 1.188 264 F HN 0.577 nan 8.300 nan 0.000 0.464 265 S N 3.333 119.001 115.700 -0.054 0.000 2.595 265 S HA 0.905 5.375 4.470 0.001 0.000 0.281 265 S C -0.569 173.922 174.600 -0.182 0.000 1.117 265 S CA -0.433 57.666 58.200 -0.169 0.000 0.873 265 S CB 1.899 65.068 63.200 -0.052 0.000 1.108 265 S HN 0.732 nan 8.310 nan 0.000 0.477 266 T N -1.098 113.352 114.554 -0.172 0.000 2.926 266 T HA 0.652 5.002 4.350 0.001 0.000 0.289 266 T C -0.954 173.710 174.700 -0.061 0.000 1.054 266 T CA -0.699 61.336 62.100 -0.108 0.000 1.015 266 T CB 0.936 69.729 68.868 -0.125 0.000 1.167 266 T HN 0.556 nan 8.240 nan 0.000 0.526 267 D N -0.060 120.318 120.400 -0.035 0.000 2.339 267 D HA 0.507 5.147 4.640 0.001 0.000 0.245 267 D C -0.444 175.853 176.300 -0.004 0.000 1.115 267 D CA -0.043 53.949 54.000 -0.014 0.000 0.917 267 D CB 0.558 41.354 40.800 -0.007 0.000 1.192 267 D HN 0.469 nan 8.370 nan 0.000 0.428 268 I N 2.212 122.796 120.570 0.023 0.000 2.465 268 I HA 0.215 4.385 4.170 0.001 0.000 0.291 268 I C -0.310 175.840 176.117 0.055 0.000 1.014 268 I CA -0.877 60.455 61.300 0.053 0.000 1.093 268 I CB 1.440 39.511 38.000 0.119 0.000 1.267 268 I HN 0.134 nan 8.210 nan 0.000 0.431 269 L N 5.881 127.136 121.223 0.053 0.000 2.485 269 L HA 0.096 4.436 4.340 0.001 0.000 0.275 269 L C 1.118 178.035 176.870 0.078 0.000 1.207 269 L CA -0.047 54.823 54.840 0.050 0.000 0.855 269 L CB 0.505 42.594 42.059 0.050 0.000 1.114 269 L HN 0.671 nan 8.230 nan 0.000 0.485 270 M N 0.304 119.927 119.600 0.038 0.000 2.552 270 M HA 0.086 4.566 4.480 0.001 0.000 0.264 270 M C 0.302 176.615 176.300 0.021 0.000 1.159 270 M CA 0.588 55.910 55.300 0.038 0.000 1.176 270 M CB -0.713 31.893 32.600 0.011 0.000 1.327 270 M HN 0.508 nan 8.290 nan 0.000 0.481 271 D N 1.171 121.534 120.400 -0.063 0.000 2.317 271 D HA 0.054 4.694 4.640 0.001 0.000 0.234 271 D C 1.295 177.380 176.300 -0.358 0.000 1.112 271 D CA -0.382 53.502 54.000 -0.193 0.000 0.840 271 D CB 0.662 41.321 40.800 -0.235 0.000 1.078 271 D HN 0.295 nan 8.370 nan 0.000 0.486 272 W N 3.364 124.311 121.300 -0.588 0.000 2.341 272 W HA -0.222 4.438 4.660 0.001 0.000 0.283 272 W C 0.711 176.985 176.519 -0.408 0.000 1.215 272 W CA 0.457 57.144 57.345 -1.096 0.000 1.211 272 W CB -0.670 28.088 29.460 -1.170 0.000 1.131 272 W HN 0.455 nan 8.180 nan 0.000 0.552 273 Q N 0.596 119.712 119.800 -1.139 0.000 2.291 273 Q HA -0.060 4.280 4.340 0.001 0.000 0.205 273 Q C 2.297 178.079 176.000 -0.364 0.000 0.970 273 Q CA 1.447 56.653 55.803 -0.995 0.000 0.876 273 Q CB -0.152 27.906 28.738 -1.134 0.000 0.935 273 Q HN 0.332 nan 8.270 nan 0.000 0.455 274 R N -0.681 119.650 120.500 -0.282 0.000 2.280 274 R HA 0.076 4.416 4.340 0.001 0.000 0.195 274 R C 1.827 178.066 176.300 -0.102 0.000 0.935 274 R CA 0.135 56.148 56.100 -0.144 0.000 1.033 274 R CB 0.231 30.454 30.300 -0.128 0.000 0.964 274 R HN -0.032 nan 8.270 nan 0.000 0.489 275 R N 0.172 120.590 120.500 -0.137 0.000 2.115 275 R HA -0.038 4.302 4.340 0.001 0.000 0.226 275 R C 0.399 176.435 176.300 -0.441 0.000 1.100 275 R CA 1.534 57.460 56.100 -0.290 0.000 0.980 275 R CB 0.050 30.172 30.300 -0.297 0.000 0.875 275 R HN 0.066 nan 8.270 nan 0.000 0.445 276 F N -1.129 118.880 119.950 0.098 0.000 2.772 276 F HA 0.241 4.768 4.527 0.000 0.000 0.316 276 F C 1.274 177.098 175.800 0.040 0.000 1.114 276 F CA -0.418 57.594 58.000 0.020 0.000 1.191 276 F CB 0.216 39.149 39.000 -0.112 0.000 1.065 276 F HN -0.148 nan 8.300 nan 0.000 0.534 277 V N 0.861 120.932 119.914 0.261 0.000 2.370 277 V HA -0.321 3.800 4.120 0.001 0.000 0.252 277 V C 2.224 178.449 176.094 0.219 0.000 1.068 277 V CA 2.585 65.052 62.300 0.278 0.000 1.061 277 V CB -0.402 31.500 31.823 0.132 0.000 0.656 277 V HN 0.275 nan 8.190 nan 0.000 0.455 278 A N -0.195 122.719 122.820 0.156 0.000 1.930 278 A HA 0.113 4.433 4.320 0.001 0.000 0.217 278 A C 2.465 180.123 177.584 0.123 0.000 1.175 278 A CA 1.971 54.083 52.037 0.125 0.000 0.627 278 A CB -0.986 18.078 19.000 0.108 0.000 0.815 278 A HN 1.008 nan 8.150 nan 0.000 0.443 279 A N -1.461 121.435 122.820 0.127 0.000 1.969 279 A HA 0.009 4.329 4.320 0.001 0.000 0.218 279 A C 2.025 179.596 177.584 -0.021 0.000 1.169 279 A CA 1.355 53.431 52.037 0.065 0.000 0.635 279 A CB -0.687 18.328 19.000 0.026 0.000 0.810 279 A HN 0.537 nan 8.150 nan 0.000 0.445 280 Y N 0.692 121.059 120.300 0.112 0.000 2.163 280 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 280 Y C 2.238 178.118 175.900 -0.032 0.000 1.136 280 Y CA 1.383 59.525 58.100 0.070 0.000 1.147 280 Y CB -0.589 37.956 38.460 0.142 0.000 0.987 280 Y HN 0.304 nan 8.280 nan 0.000 0.509 281 D N -0.543 119.949 120.400 0.153 0.000 2.104 281 D HA -0.164 4.477 4.640 0.001 0.000 0.194 281 D C 2.333 178.609 176.300 -0.040 0.000 0.994 281 D CA 1.567 55.596 54.000 0.048 0.000 0.830 281 D CB -0.528 40.307 40.800 0.059 0.000 0.959 281 D HN 0.140 nan 8.370 nan 0.000 0.452 282 V N 0.718 120.604 119.914 -0.046 0.000 2.548 282 V HA -0.162 3.958 4.120 0.001 0.000 0.249 282 V C 2.345 178.213 176.094 -0.376 0.000 1.055 282 V CA 1.433 63.671 62.300 -0.105 0.000 1.065 282 V CB -0.399 31.435 31.823 0.018 0.000 0.681 282 V HN 0.238 nan 8.190 nan 0.000 0.462 283 E N 0.246 120.120 120.200 -0.542 0.000 2.051 283 E HA -0.205 4.145 4.350 0.001 0.000 0.192 283 E C 2.205 178.474 176.600 -0.551 0.000 0.991 283 E CA 1.489 57.318 56.400 -0.952 0.000 0.799 283 E CB 0.033 29.442 29.700 -0.484 0.000 0.748 283 E HN 0.442 nan 8.360 nan 0.000 0.449 284 I N 0.962 121.289 120.570 -0.406 0.000 2.277 284 I HA -0.175 3.995 4.170 0.001 0.000 0.243 284 I C 2.566 178.575 176.117 -0.181 0.000 1.094 284 I CA 0.945 62.003 61.300 -0.404 0.000 1.393 284 I CB -1.384 36.370 38.000 -0.410 0.000 1.078 284 I HN 0.227 nan 8.210 nan 0.000 0.417 285 Q N 1.266 120.978 119.800 -0.146 0.000 2.197 285 Q HA -0.274 4.066 4.340 0.001 0.000 0.207 285 Q C 1.673 177.628 176.000 -0.076 0.000 0.984 285 Q CA 2.124 57.876 55.803 -0.086 0.000 0.869 285 Q CB -0.339 28.361 28.738 -0.063 0.000 0.906 285 Q HN 0.484 nan 8.270 nan 0.000 0.426 286 D N -1.603 118.736 120.400 -0.102 0.000 2.162 286 D HA -0.107 4.533 4.640 0.001 0.000 0.203 286 D C 1.394 177.688 176.300 -0.009 0.000 0.967 286 D CA 0.688 54.660 54.000 -0.046 0.000 0.840 286 D CB -0.274 40.503 40.800 -0.037 0.000 0.972 286 D HN 0.312 nan 8.370 nan 0.000 0.482 287 F N 1.147 120.998 119.950 -0.165 0.000 2.091 287 F HA -0.182 4.345 4.527 0.001 0.000 0.299 287 F C 1.829 177.540 175.800 -0.149 0.000 1.103 287 F CA 1.525 59.445 58.000 -0.134 0.000 1.228 287 F CB -0.433 38.443 39.000 -0.207 0.000 0.984 287 F HN -0.007 nan 8.300 nan 0.000 0.477 288 I N 0.279 120.738 120.570 -0.184 0.000 2.060 288 I HA -0.340 3.830 4.170 0.001 0.000 0.233 288 I C 2.227 178.205 176.117 -0.232 0.000 1.054 288 I CA 1.771 62.922 61.300 -0.249 0.000 1.318 288 I CB -0.839 37.099 38.000 -0.103 0.000 1.054 288 I HN 0.043 nan 8.210 nan 0.000 0.395 289 D N 0.505 120.824 120.400 -0.135 0.000 2.170 289 D HA -0.230 4.410 4.640 0.001 0.000 0.193 289 D C 2.256 178.481 176.300 -0.126 0.000 1.004 289 D CA 1.795 55.733 54.000 -0.103 0.000 0.860 289 D CB -0.436 40.330 40.800 -0.056 0.000 0.931 289 D HN 0.212 nan 8.370 nan 0.000 0.448 290 S N -0.562 115.052 115.700 -0.143 0.000 2.356 290 S HA -0.116 4.355 4.470 0.001 0.000 0.223 290 S C 2.117 176.583 174.600 -0.225 0.000 1.032 290 S CA 0.695 58.811 58.200 -0.140 0.000 1.005 290 S CB -0.305 62.833 63.200 -0.102 0.000 0.867 290 S HN 0.191 nan 8.310 nan 0.000 0.449 291 I N 1.376 121.711 120.570 -0.391 0.000 2.127 291 I HA -0.238 3.932 4.170 0.001 0.000 0.241 291 I C 2.433 178.381 176.117 -0.281 0.000 1.075 291 I CA 1.578 62.565 61.300 -0.522 0.000 1.334 291 I CB -0.377 37.119 38.000 -0.840 0.000 1.040 291 I HN 0.404 nan 8.210 nan 0.000 0.405 292 Q N 0.444 120.115 119.800 -0.215 0.000 2.515 292 Q HA -0.100 4.240 4.340 0.001 0.000 0.212 292 Q C 0.979 176.931 176.000 -0.081 0.000 0.970 292 Q CA 0.729 56.461 55.803 -0.118 0.000 0.941 292 Q CB 0.065 28.744 28.738 -0.098 0.000 0.998 292 Q HN 0.513 nan 8.270 nan 0.000 0.518 293 K N -0.969 119.378 120.400 -0.089 0.000 2.553 293 K HA 0.212 4.532 4.320 0.001 0.000 0.205 293 K C 0.524 177.095 176.600 -0.048 0.000 1.168 293 K CA 0.044 56.298 56.287 -0.055 0.000 1.043 293 K CB 0.974 33.446 32.500 -0.047 0.000 0.967 293 K HN -0.108 nan 8.250 nan 0.000 0.585 294 K N -0.727 119.636 120.400 -0.062 0.000 2.570 294 K HA 0.070 4.391 4.320 0.001 0.000 0.201 294 K C 0.351 176.931 176.600 -0.034 0.000 1.730 294 K CA 0.507 56.768 56.287 -0.044 0.000 1.034 294 K CB 1.785 34.257 32.500 -0.047 0.000 1.471 294 K HN 0.197 nan 8.250 nan 0.000 0.608 295 G N 3.193 111.963 108.800 -0.051 0.000 2.249 295 G HA2 -0.308 3.652 3.960 0.001 0.000 0.273 295 G HA3 -0.308 3.652 3.960 0.001 0.000 0.273 295 G C -0.309 174.628 174.900 0.061 0.000 1.036 295 G CA 1.554 46.669 45.100 0.025 0.000 0.824 295 G HN 0.513 nan 8.290 nan 0.000 0.504 296 E N -3.025 117.123 120.200 -0.087 0.000 2.417 296 E HA 0.566 4.917 4.350 0.001 0.000 0.280 296 E C -0.237 176.279 176.600 -0.140 0.000 1.112 296 E CA -0.825 55.557 56.400 -0.030 0.000 0.863 296 E CB 1.055 30.792 29.700 0.060 0.000 1.346 296 E HN 1.092 nan 8.360 nan 0.000 0.443 297 V N -1.024 118.874 119.914 -0.026 0.000 2.863 297 V HA 0.596 4.716 4.120 0.001 0.000 0.307 297 V C 0.067 176.215 176.094 0.089 0.000 1.061 297 V CA 0.040 62.355 62.300 0.025 0.000 1.024 297 V CB 1.423 33.361 31.823 0.193 0.000 1.049 297 V HN 0.783 nan 8.190 nan 0.000 0.471 298 S N 1.359 117.134 115.700 0.124 0.000 2.589 298 S HA 0.392 4.863 4.470 0.001 0.000 0.235 298 S C 1.065 175.762 174.600 0.163 0.000 1.051 298 S CA 0.290 58.565 58.200 0.124 0.000 0.978 298 S CB 0.614 63.874 63.200 0.100 0.000 0.929 298 S HN 1.264 nan 8.310 nan 0.000 0.523 299 G N 2.523 111.459 108.800 0.227 0.000 2.514 299 G HA2 0.359 4.319 3.960 0.001 0.000 0.245 299 G HA3 0.359 4.319 3.960 0.001 0.000 0.245 299 G C -2.768 172.211 174.900 0.132 0.000 1.488 299 G CA -1.006 44.231 45.100 0.228 0.000 1.063 299 G HN 0.134 nan 8.290 nan 0.000 0.557 300 P HA 0.157 nan 4.420 nan 0.000 0.264 300 P C 0.411 177.804 177.300 0.155 0.000 1.183 300 P CA 0.142 63.310 63.100 0.113 0.000 0.763 300 P CB 0.579 32.389 31.700 0.183 0.000 0.807 301 T N -0.585 114.090 114.554 0.201 0.000 2.862 301 T HA 0.522 4.872 4.350 0.001 0.000 0.276 301 T C 1.397 176.205 174.700 0.179 0.000 0.974 301 T CA -0.174 62.071 62.100 0.241 0.000 0.966 301 T CB 0.931 70.000 68.868 0.334 0.000 1.072 301 T HN 0.242 nan 8.240 nan 0.000 0.538 302 A N 0.120 123.070 122.820 0.217 0.000 1.940 302 A HA -0.038 4.282 4.320 0.001 0.000 0.219 302 A C 2.069 179.691 177.584 0.063 0.000 1.176 302 A CA 1.284 53.410 52.037 0.148 0.000 0.631 302 A CB -1.433 17.720 19.000 0.256 0.000 0.814 302 A HN 0.958 nan 8.150 nan 0.000 0.446 303 W N 1.129 122.200 121.300 -0.382 0.000 2.358 303 W HA -0.186 4.475 4.660 0.000 0.000 0.303 303 W C 1.114 177.614 176.519 -0.032 0.000 1.208 303 W CA 1.861 58.982 57.345 -0.374 0.000 1.274 303 W CB -0.196 28.789 29.460 -0.792 0.000 1.138 303 W HN 0.424 nan 8.180 nan 0.000 0.515 304 D N -0.091 120.356 120.400 0.079 0.000 2.123 304 D HA -0.155 4.485 4.640 0.001 0.000 0.196 304 D C 2.295 178.660 176.300 0.108 0.000 0.992 304 D CA 1.945 56.019 54.000 0.124 0.000 0.833 304 D CB -1.067 39.910 40.800 0.294 0.000 0.954 304 D HN 0.292 nan 8.370 nan 0.000 0.455 305 G N 0.035 108.917 108.800 0.137 0.000 2.440 305 G HA2 -0.330 3.630 3.960 0.001 0.000 0.218 305 G HA3 -0.330 3.630 3.960 0.001 0.000 0.218 305 G C 1.591 176.485 174.900 -0.011 0.000 1.154 305 G CA 0.901 46.068 45.100 0.112 0.000 0.767 305 G HN 0.322 nan 8.290 nan 0.000 0.552 306 Y N 1.387 121.538 120.300 -0.249 0.000 2.145 306 Y HA -0.066 4.484 4.550 0.001 0.000 0.286 306 Y C 2.576 178.224 175.900 -0.419 0.000 1.145 306 Y CA 1.335 59.207 58.100 -0.380 0.000 1.148 306 Y CB -0.266 37.821 38.460 -0.622 0.000 0.981 306 Y HN 0.199 nan 8.280 nan 0.000 0.507 307 I N 0.406 120.578 120.570 -0.662 0.000 2.163 307 I HA -0.367 3.804 4.170 0.001 0.000 0.243 307 I C 2.727 178.615 176.117 -0.380 0.000 1.085 307 I CA 1.337 62.267 61.300 -0.616 0.000 1.347 307 I CB -0.943 36.745 38.000 -0.521 0.000 1.044 307 I HN 0.369 nan 8.210 nan 0.000 0.408 308 A N 0.922 123.611 122.820 -0.218 0.000 1.883 308 A HA -0.222 4.098 4.320 0.001 0.000 0.217 308 A C 2.581 180.057 177.584 -0.179 0.000 1.186 308 A CA 2.158 54.111 52.037 -0.140 0.000 0.624 308 A CB -0.977 18.028 19.000 0.009 0.000 0.822 308 A HN 0.449 nan 8.150 nan 0.000 0.444 309 A N -0.614 122.087 122.820 -0.198 0.000 1.883 309 A HA -0.040 4.280 4.320 0.001 0.000 0.217 309 A C 2.264 179.691 177.584 -0.263 0.000 1.186 309 A CA 2.023 53.941 52.037 -0.198 0.000 0.624 309 A CB -1.059 17.845 19.000 -0.161 0.000 0.822 309 A HN 0.454 nan 8.150 nan 0.000 0.444 310 V N -0.321 119.337 119.914 -0.427 0.000 2.261 310 V HA -0.236 3.884 4.120 0.001 0.000 0.246 310 V C 2.733 178.672 176.094 -0.257 0.000 1.047 310 V CA 2.506 64.570 62.300 -0.393 0.000 1.015 310 V CB -1.474 29.991 31.823 -0.597 0.000 0.642 310 V HN 0.604 nan 8.190 nan 0.000 0.446 311 T N -0.462 113.942 114.554 -0.251 0.000 2.788 311 T HA -0.206 4.145 4.350 0.001 0.000 0.268 311 T C 1.955 176.534 174.700 -0.202 0.000 1.044 311 T CA 2.042 64.013 62.100 -0.215 0.000 1.139 311 T CB -0.441 68.277 68.868 -0.249 0.000 0.867 311 T HN 0.548 nan 8.240 nan 0.000 0.454 312 T N 2.134 116.575 114.554 -0.188 0.000 2.652 312 T HA -0.151 4.200 4.350 0.001 0.000 0.267 312 T C 1.745 176.365 174.700 -0.134 0.000 1.039 312 T CA 1.514 63.520 62.100 -0.156 0.000 1.153 312 T CB -0.588 68.195 68.868 -0.141 0.000 0.863 312 T HN 0.353 nan 8.240 nan 0.000 0.428 313 D N 1.290 121.611 120.400 -0.132 0.000 2.116 313 D HA -0.085 4.556 4.640 0.001 0.000 0.193 313 D C 2.331 178.574 176.300 -0.094 0.000 0.998 313 D CA 1.400 55.337 54.000 -0.106 0.000 0.836 313 D CB -0.602 40.136 40.800 -0.104 0.000 0.951 313 D HN 0.420 nan 8.370 nan 0.000 0.449 314 A N 0.265 123.021 122.820 -0.107 0.000 1.908 314 A HA -0.205 4.115 4.320 0.001 0.000 0.218 314 A C 2.550 180.081 177.584 -0.089 0.000 1.181 314 A CA 1.494 53.476 52.037 -0.092 0.000 0.627 314 A CB -0.940 18.000 19.000 -0.101 0.000 0.818 314 A HN 0.379 nan 8.150 nan 0.000 0.445 315 C N -1.254 117.981 119.300 -0.110 0.000 2.440 315 C HA -0.037 4.423 4.460 0.001 0.000 0.278 315 C C 2.714 177.660 174.990 -0.073 0.000 1.295 315 C CA 0.983 59.939 59.018 -0.104 0.000 1.738 315 C CB -1.187 26.476 27.740 -0.128 0.000 1.987 315 C HN 0.469 nan 8.230 nan 0.000 0.492 316 V N 1.061 120.933 119.914 -0.070 0.000 2.515 316 V HA -0.197 3.924 4.120 0.001 0.000 0.250 316 V C 2.398 178.475 176.094 -0.029 0.000 1.058 316 V CA 1.670 63.941 62.300 -0.047 0.000 1.064 316 V CB -0.638 31.150 31.823 -0.058 0.000 0.675 316 V HN 0.576 nan 8.190 nan 0.000 0.461 317 K N 0.678 121.056 120.400 -0.038 0.000 2.002 317 K HA -0.129 4.191 4.320 0.001 0.000 0.209 317 K C 2.372 178.965 176.600 -0.012 0.000 1.048 317 K CA 1.577 57.849 56.287 -0.025 0.000 0.930 317 K CB -0.489 31.992 32.500 -0.032 0.000 0.714 317 K HN 0.450 nan 8.250 nan 0.000 0.438 318 A N 1.506 124.312 122.820 -0.022 0.000 1.978 318 A HA -0.239 4.081 4.320 0.001 0.000 0.220 318 A C 2.066 179.663 177.584 0.021 0.000 1.170 318 A CA 1.375 53.403 52.037 -0.014 0.000 0.636 318 A CB -0.480 18.495 19.000 -0.042 0.000 0.810 318 A HN 0.331 nan 8.150 nan 0.000 0.448 319 Q N -0.864 118.954 119.800 0.029 0.000 2.112 319 Q HA -0.233 4.107 4.340 0.001 0.000 0.206 319 Q C 1.765 177.864 176.000 0.165 0.000 0.987 319 Q CA 1.997 57.874 55.803 0.124 0.000 0.858 319 Q CB -0.121 28.678 28.738 0.102 0.000 0.905 319 Q HN 0.804 nan 8.270 nan 0.000 0.420 320 E N -0.867 119.377 120.200 0.072 0.000 2.415 320 E HA -0.033 4.318 4.350 0.001 0.000 0.197 320 E C 1.731 178.349 176.600 0.030 0.000 1.007 320 E CA 0.669 57.093 56.400 0.041 0.000 0.890 320 E CB 0.455 30.163 29.700 0.012 0.000 0.891 320 E HN 0.234 nan 8.360 nan 0.000 0.496 321 S N -1.099 114.621 115.700 0.033 0.000 2.502 321 S HA 0.161 4.631 4.470 0.001 0.000 0.215 321 S C 1.733 176.352 174.600 0.032 0.000 1.009 321 S CA 0.358 58.571 58.200 0.021 0.000 0.908 321 S CB 0.555 63.761 63.200 0.009 0.000 0.801 321 S HN 0.254 nan 8.310 nan 0.000 0.505 322 G N 1.341 110.175 108.800 0.057 0.000 2.187 322 G HA2 -0.234 3.726 3.960 0.001 0.000 0.261 322 G HA3 -0.234 3.726 3.960 0.001 0.000 0.261 322 G C -0.019 174.899 174.900 0.029 0.000 1.000 322 G CA 0.601 45.739 45.100 0.063 0.000 0.718 322 G HN 0.568 nan 8.290 nan 0.000 0.519 323 Q N -0.691 119.118 119.800 0.016 0.000 2.194 323 Q HA 0.438 4.778 4.340 0.001 0.000 0.245 323 Q C 0.299 176.296 176.000 -0.006 0.000 0.993 323 Q CA -0.746 55.060 55.803 0.004 0.000 0.930 323 Q CB 0.963 29.702 28.738 0.002 0.000 1.238 323 Q HN 0.368 nan 8.270 nan 0.000 0.486 324 K N 2.226 122.622 120.400 -0.007 0.000 2.206 324 K HA 0.092 4.412 4.320 0.001 0.000 0.268 324 K C -0.557 176.035 176.600 -0.014 0.000 1.111 324 K CA -0.089 56.190 56.287 -0.013 0.000 0.955 324 K CB 0.344 32.839 32.500 -0.009 0.000 1.406 324 K HN 0.275 nan 8.250 nan 0.000 0.427 325 E N 2.313 122.500 120.200 -0.022 0.000 2.374 325 E HA 0.048 4.398 4.350 0.001 0.000 0.260 325 E C -0.483 176.104 176.600 -0.023 0.000 1.101 325 E CA -0.258 56.128 56.400 -0.023 0.000 0.907 325 E CB 1.075 30.755 29.700 -0.033 0.000 1.014 325 E HN 0.324 nan 8.360 nan 0.000 0.427 326 K N 0.307 120.696 120.400 -0.019 0.000 2.138 326 K HA 0.288 4.608 4.320 0.001 0.000 0.263 326 K C -1.165 175.422 176.600 -0.021 0.000 0.965 326 K CA -0.611 55.669 56.287 -0.012 0.000 0.868 326 K CB 1.200 33.698 32.500 -0.004 0.000 1.083 326 K HN 0.177 nan 8.250 nan 0.000 0.443 327 V N 4.690 124.595 119.914 -0.014 0.000 2.277 327 V HA 0.237 4.357 4.120 0.001 0.000 0.269 327 V C -0.699 175.389 176.094 -0.010 0.000 1.036 327 V CA -0.590 61.695 62.300 -0.025 0.000 0.821 327 V CB 0.586 32.404 31.823 -0.009 0.000 1.052 327 V HN 0.770 nan 8.190 nan 0.000 0.462 328 E N 5.195 125.387 120.200 -0.014 0.000 2.046 328 E HA 0.468 4.819 4.350 0.001 0.000 0.279 328 E C -0.760 175.861 176.600 0.035 0.000 0.989 328 E CA -0.150 56.260 56.400 0.017 0.000 0.798 328 E CB 1.143 30.857 29.700 0.023 0.000 1.086 328 E HN 0.565 nan 8.360 nan 0.000 0.399 329 L N 3.117 124.381 121.223 0.068 0.000 2.322 329 L HA 0.397 4.737 4.340 0.001 0.000 0.279 329 L C 0.486 177.505 176.870 0.248 0.000 1.036 329 L CA -0.864 54.066 54.840 0.151 0.000 0.807 329 L CB 1.185 43.323 42.059 0.131 0.000 1.226 329 L HN 0.332 nan 8.230 nan 0.000 0.433 330 K N 1.568 122.196 120.400 0.381 0.000 2.219 330 K HA 0.138 4.458 4.320 0.001 0.000 0.258 330 K C -0.302 176.538 176.600 0.399 0.000 1.008 330 K CA -0.759 55.723 56.287 0.324 0.000 0.928 330 K CB 0.569 33.231 32.500 0.269 0.000 0.983 330 K HN 0.396 nan 8.250 nan 0.000 0.484 331 E N 2.025 122.353 120.200 0.214 0.000 2.413 331 E HA -0.076 4.274 4.350 0.001 0.000 0.263 331 E C -0.268 176.320 176.600 -0.019 0.000 1.015 331 E CA 0.235 56.707 56.400 0.121 0.000 0.916 331 E CB 0.394 30.118 29.700 0.039 0.000 0.947 331 E HN 0.314 nan 8.360 nan 0.000 0.440 332 K N 4.203 124.534 120.400 -0.115 0.000 2.336 332 K HA 0.104 4.424 4.320 0.001 0.000 0.290 332 K C -2.243 174.064 176.600 -0.488 0.000 1.067 332 K CA -1.430 54.478 56.287 -0.633 0.000 0.962 332 K CB 0.058 32.354 32.500 -0.340 0.000 1.008 332 K HN 0.088 nan 8.250 nan 0.000 0.467 333 P HA -0.039 nan 4.420 nan 0.000 0.263 333 P C -0.087 177.166 177.300 -0.078 0.000 1.195 333 P CA 0.066 63.044 63.100 -0.204 0.000 0.762 333 P CB 0.946 32.585 31.700 -0.102 0.000 0.799 334 E N 3.008 123.181 120.200 -0.046 0.000 2.273 334 E HA -0.225 4.126 4.350 0.001 0.000 0.198 334 E C 1.243 177.826 176.600 -0.028 0.000 1.002 334 E CA 0.975 57.356 56.400 -0.032 0.000 0.828 334 E CB -0.868 28.816 29.700 -0.027 0.000 0.747 334 E HN 0.494 nan 8.360 nan 0.000 0.491 335 F N -0.220 119.618 119.950 -0.185 0.000 2.225 335 F HA -0.206 4.322 4.527 0.000 0.000 0.302 335 F C 0.470 176.021 175.800 -0.416 0.000 1.068 335 F CA 1.183 58.987 58.000 -0.327 0.000 1.327 335 F CB -0.033 38.682 39.000 -0.474 0.000 1.043 335 F HN 0.041 nan 8.300 nan 0.000 0.506 336 Y N 1.791 122.064 120.300 -0.045 0.000 2.839 336 Y HA 0.306 4.857 4.550 0.001 0.000 0.361 336 Y C -0.071 175.780 175.900 -0.082 0.000 1.008 336 Y CA -0.282 57.776 58.100 -0.071 0.000 1.534 336 Y CB -0.643 37.815 38.460 -0.004 0.000 1.395 336 Y HN 0.224 nan 8.280 nan 0.000 0.534 337 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 337 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 337 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 337 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481