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 1xp3_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKIGSHVSMS GKKMLLAASE EAVSYGATTF MIYTGAPQNT RRKPIEELNI DATA SEQUENCE EAGRKHMEQN GIEEIIIHAP YIINVGNTTK PETFQLGVDF LRMEIERTSA DATA SEQUENCE LGVAKQIVLH PGAHVGAGAD AGIQQIIKGL NEVLTPDQTV NIALETMAGK DATA SEQUENCE GTECGRSFEE IAKIIDGVKY NEKLSVCFDT CHTHDAGYDI VNNFDGVLNE DATA SEQUENCE FDKIVGIDRL QVLHINDSKN VRGAGKDRHE NIGFGHIGYK ALHHIVHHPQ DATA SEQUENCE LTHVPKILET PYVGEDKKDK KPPYKLEIEM LKNGTFDEGL LEKIKAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.847 176.870 -0.038 0.000 1.165 2 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 2 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 3 K N 4.677 125.049 120.400 -0.046 0.000 2.228 3 K HA 0.600 4.919 4.320 -0.002 0.000 0.284 3 K C -0.784 175.802 176.600 -0.022 0.000 1.088 3 K CA 0.245 56.518 56.287 -0.023 0.000 0.941 3 K CB 0.315 32.802 32.500 -0.021 0.000 1.158 3 K HN 0.606 nan 8.250 nan 0.000 0.438 4 I N 2.196 122.768 120.570 0.003 0.000 2.656 4 I HA 0.588 4.757 4.170 -0.002 0.000 0.292 4 I C -0.380 175.773 176.117 0.060 0.000 1.144 4 I CA -0.264 61.044 61.300 0.014 0.000 1.038 4 I CB 1.752 39.746 38.000 -0.010 0.000 1.244 4 I HN 0.686 nan 8.210 nan 0.000 0.420 5 G N 3.807 112.648 108.800 0.068 0.000 2.726 5 G HA2 0.651 4.610 3.960 -0.002 0.000 0.198 5 G HA3 0.651 4.610 3.960 -0.002 0.000 0.198 5 G C -1.423 173.505 174.900 0.048 0.000 1.195 5 G CA 0.253 45.418 45.100 0.108 0.000 0.951 5 G HN 0.867 nan 8.290 nan 0.000 0.532 6 S N -1.754 113.967 115.700 0.036 0.000 2.615 6 S HA 0.505 4.974 4.470 -0.002 0.000 0.269 6 S C -0.902 173.669 174.600 -0.049 0.000 1.161 6 S CA -0.286 57.810 58.200 -0.173 0.000 0.817 6 S CB 0.995 63.790 63.200 -0.676 0.000 1.131 6 S HN 1.488 nan 8.310 nan 0.000 0.467 7 H N 0.822 119.784 119.070 -0.180 0.000 3.125 7 H HA 0.450 5.005 4.556 -0.002 0.000 0.310 7 H C 0.139 175.492 175.328 0.042 0.000 0.980 7 H CA 1.104 57.157 56.048 0.009 0.000 1.422 7 H CB 0.227 30.036 29.762 0.078 0.000 1.432 7 H HN 0.828 nan 8.280 nan 0.000 0.577 8 V N 1.702 121.402 119.914 -0.356 0.000 3.158 8 V HA 0.630 4.749 4.120 -0.002 0.000 0.311 8 V C -0.298 175.562 176.094 -0.390 0.000 1.181 8 V CA -1.065 61.046 62.300 -0.315 0.000 1.054 8 V CB 2.069 33.717 31.823 -0.292 0.000 1.085 8 V HN 0.778 nan 8.190 nan 0.000 0.446 9 S N 1.804 117.379 115.700 -0.208 0.000 2.509 9 S HA 0.685 5.153 4.470 -0.002 0.000 0.297 9 S C -0.368 174.174 174.600 -0.096 0.000 1.118 9 S CA -0.643 57.489 58.200 -0.114 0.000 1.074 9 S CB 1.264 64.449 63.200 -0.025 0.000 1.038 9 S HN 0.714 nan 8.310 nan 0.000 0.498 10 M N 2.997 122.573 119.600 -0.040 0.000 2.063 10 M HA 0.168 4.647 4.480 -0.002 0.000 0.348 10 M C 1.135 177.425 176.300 -0.017 0.000 1.180 10 M CA -0.381 54.902 55.300 -0.028 0.000 1.059 10 M CB 1.009 33.616 32.600 0.011 0.000 1.544 10 M HN 0.870 nan 8.290 nan 0.000 0.447 11 S N 1.803 117.485 115.700 -0.031 0.000 2.414 11 S HA 0.150 4.619 4.470 -0.002 0.000 0.227 11 S C 1.040 175.631 174.600 -0.014 0.000 1.022 11 S CA 0.310 58.497 58.200 -0.021 0.000 0.958 11 S CB -0.389 62.793 63.200 -0.030 0.000 0.797 11 S HN 1.024 nan 8.310 nan 0.000 0.493 12 G N 2.855 111.645 108.800 -0.015 0.000 2.915 12 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.686 12 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.686 12 G C 0.205 175.096 174.900 -0.014 0.000 1.414 12 G CA -0.013 45.081 45.100 -0.011 0.000 1.053 12 G HN 0.616 nan 8.290 nan 0.000 0.598 13 K N 1.501 121.892 120.400 -0.014 0.000 2.418 13 K HA 0.092 4.410 4.320 -0.002 0.000 0.195 13 K C 1.971 178.561 176.600 -0.017 0.000 1.035 13 K CA 0.997 57.277 56.287 -0.012 0.000 1.003 13 K CB 0.183 32.678 32.500 -0.009 0.000 0.793 13 K HN 0.551 nan 8.250 nan 0.000 0.494 14 K N 0.336 120.720 120.400 -0.027 0.000 2.044 14 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 14 K C 0.966 177.544 176.600 -0.037 0.000 1.049 14 K CA 1.637 57.900 56.287 -0.040 0.000 0.927 14 K CB -0.359 32.104 32.500 -0.062 0.000 0.713 14 K HN 0.062 nan 8.250 nan 0.000 0.443 15 M N -0.915 118.665 119.600 -0.032 0.000 7.319 15 M HA -0.353 4.126 4.480 -0.002 0.000 0.288 15 M C 1.292 177.572 176.300 -0.033 0.000 0.480 15 M CA 1.857 57.144 55.300 -0.021 0.000 1.311 15 M CB -1.563 31.036 32.600 -0.002 0.000 0.421 15 M HN 0.222 nan 8.290 nan 0.000 0.495 16 L N -0.272 120.945 121.223 -0.009 0.000 2.141 16 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 16 L C 2.286 179.131 176.870 -0.041 0.000 1.094 16 L CA 1.637 56.484 54.840 0.012 0.000 0.763 16 L CB -0.341 41.752 42.059 0.056 0.000 0.908 16 L HN 0.617 nan 8.230 nan 0.000 0.437 17 L N -0.538 120.644 121.223 -0.068 0.000 2.046 17 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 17 L C 2.697 179.421 176.870 -0.244 0.000 1.077 17 L CA 1.381 56.132 54.840 -0.148 0.000 0.747 17 L CB -0.366 41.621 42.059 -0.119 0.000 0.896 17 L HN 0.315 nan 8.230 nan 0.000 0.432 18 A N -0.286 122.425 122.820 -0.182 0.000 1.877 18 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 18 A C 2.470 179.890 177.584 -0.273 0.000 1.186 18 A CA 1.711 53.630 52.037 -0.197 0.000 0.620 18 A CB -0.808 18.116 19.000 -0.126 0.000 0.822 18 A HN 0.510 nan 8.150 nan 0.000 0.443 19 A N -0.808 121.839 122.820 -0.288 0.000 1.892 19 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 19 A C 2.528 179.636 177.584 -0.794 0.000 1.188 19 A CA 2.489 54.222 52.037 -0.507 0.000 0.631 19 A CB -1.054 17.674 19.000 -0.453 0.000 0.822 19 A HN 0.576 nan 8.150 nan 0.000 0.447 20 S N -0.938 114.417 115.700 -0.575 0.000 2.387 20 S HA -0.143 4.326 4.470 -0.002 0.000 0.226 20 S C 1.896 176.329 174.600 -0.278 0.000 1.026 20 S CA 1.442 59.421 58.200 -0.368 0.000 0.972 20 S CB -0.347 62.885 63.200 0.054 0.000 0.814 20 S HN 0.647 nan 8.310 nan 0.000 0.477 21 E N 0.718 120.647 120.200 -0.452 0.000 2.058 21 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 21 E C 2.138 178.573 176.600 -0.275 0.000 0.997 21 E CA 1.337 57.536 56.400 -0.334 0.000 0.801 21 E CB -0.196 29.290 29.700 -0.358 0.000 0.746 21 E HN 0.627 nan 8.360 nan 0.000 0.450 22 E N 0.299 120.275 120.200 -0.372 0.000 2.110 22 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 22 E C 1.964 178.128 176.600 -0.728 0.000 0.988 22 E CA 0.966 57.057 56.400 -0.515 0.000 0.804 22 E CB -0.014 29.438 29.700 -0.412 0.000 0.745 22 E HN 0.232 nan 8.360 nan 0.000 0.458 23 A N 0.340 122.883 122.820 -0.461 0.000 1.897 23 A HA -0.074 4.245 4.320 -0.002 0.000 0.215 23 A C 2.374 179.919 177.584 -0.065 0.000 1.181 23 A CA 0.965 52.869 52.037 -0.221 0.000 0.620 23 A CB -0.513 18.402 19.000 -0.141 0.000 0.821 23 A HN 0.201 nan 8.150 nan 0.000 0.443 24 V N 1.156 121.048 119.914 -0.038 0.000 2.287 24 V HA -0.258 3.860 4.120 -0.002 0.000 0.248 24 V C 2.973 179.067 176.094 0.000 0.000 1.053 24 V CA 2.458 64.785 62.300 0.045 0.000 1.027 24 V CB -0.839 31.072 31.823 0.146 0.000 0.646 24 V HN 0.820 nan 8.190 nan 0.000 0.447 25 S N -0.929 114.704 115.700 -0.112 0.000 2.500 25 S HA -0.173 4.296 4.470 -0.002 0.000 0.239 25 S C 1.596 176.215 174.600 0.031 0.000 0.989 25 S CA 1.228 59.369 58.200 -0.098 0.000 0.951 25 S CB -0.515 62.571 63.200 -0.190 0.000 0.759 25 S HN 0.626 nan 8.310 nan 0.000 0.523 26 Y N 1.568 121.907 120.300 0.066 0.000 2.457 26 Y HA 0.451 5.000 4.550 -0.002 0.000 0.263 26 Y C 1.811 177.761 175.900 0.084 0.000 1.164 26 Y CA -1.341 56.811 58.100 0.087 0.000 1.274 26 Y CB -0.691 37.847 38.460 0.129 0.000 1.097 26 Y HN 0.360 nan 8.280 nan 0.000 0.523 27 G N 0.791 109.710 108.800 0.198 0.000 2.272 27 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.280 27 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.280 27 G C 0.168 175.157 174.900 0.149 0.000 1.067 27 G CA 0.167 45.352 45.100 0.142 0.000 0.902 27 G HN 0.640 nan 8.290 nan 0.000 0.500 28 A N -0.365 122.559 122.820 0.172 0.000 2.301 28 A HA 0.833 5.151 4.320 -0.002 0.000 0.312 28 A C 1.394 179.066 177.584 0.147 0.000 1.182 28 A CA 0.790 52.931 52.037 0.174 0.000 0.826 28 A CB 0.780 19.919 19.000 0.231 0.000 1.134 28 A HN 1.367 nan 8.150 nan 0.000 0.501 29 T N -0.957 113.663 114.554 0.110 0.000 3.051 29 T HA 0.211 4.559 4.350 -0.002 0.000 0.255 29 T C 0.812 175.549 174.700 0.063 0.000 1.085 29 T CA 1.151 63.297 62.100 0.078 0.000 1.109 29 T CB -0.080 68.816 68.868 0.045 0.000 0.921 29 T HN 0.728 nan 8.240 nan 0.000 0.488 30 T N 0.751 115.348 114.554 0.073 0.000 2.838 30 T HA 0.680 5.029 4.350 -0.002 0.000 0.292 30 T C -1.993 172.782 174.700 0.125 0.000 1.113 30 T CA -0.983 61.118 62.100 0.001 0.000 1.008 30 T CB 1.425 70.267 68.868 -0.044 0.000 1.259 30 T HN 0.367 nan 8.240 nan 0.000 0.520 31 F N -0.205 119.758 119.950 0.022 0.000 2.745 31 F HA 0.795 5.321 4.527 -0.001 0.000 0.316 31 F C -1.311 174.495 175.800 0.010 0.000 1.155 31 F CA -1.447 56.561 58.000 0.013 0.000 0.937 31 F CB 1.659 40.664 39.000 0.009 0.000 1.361 31 F HN 0.650 nan 8.300 nan 0.000 0.472 32 M N 3.123 122.928 119.600 0.342 0.000 2.395 32 M HA 0.773 5.252 4.480 -0.002 0.000 0.307 32 M C -1.775 174.681 176.300 0.261 0.000 1.091 32 M CA -0.813 54.618 55.300 0.219 0.000 0.919 32 M CB 2.214 34.903 32.600 0.148 0.000 1.662 32 M HN 0.730 nan 8.290 nan 0.000 0.440 33 I N 0.218 120.912 120.570 0.206 0.000 2.785 33 I HA 0.557 4.726 4.170 -0.002 0.000 0.302 33 I C -1.639 174.533 176.117 0.092 0.000 1.069 33 I CA -0.931 60.474 61.300 0.175 0.000 1.045 33 I CB 1.654 39.785 38.000 0.218 0.000 1.236 33 I HN 0.558 nan 8.210 nan 0.000 0.429 34 Y N 1.118 121.498 120.300 0.134 0.000 2.316 34 Y HA 0.329 4.878 4.550 -0.001 0.000 0.324 34 Y C 1.632 177.592 175.900 0.100 0.000 1.267 34 Y CA -0.458 57.719 58.100 0.128 0.000 1.311 34 Y CB 1.310 39.823 38.460 0.088 0.000 1.267 34 Y HN 0.669 nan 8.280 nan 0.000 0.516 35 T N -1.245 113.460 114.554 0.251 0.000 3.312 35 T HA 0.563 4.912 4.350 -0.002 0.000 0.251 35 T C 0.414 175.204 174.700 0.149 0.000 1.012 35 T CA 0.193 62.395 62.100 0.169 0.000 0.925 35 T CB -0.934 68.016 68.868 0.135 0.000 1.049 35 T HN 1.013 nan 8.240 nan 0.000 0.583 36 G N 0.186 109.077 108.800 0.152 0.000 2.356 36 G HA2 0.472 4.430 3.960 -0.002 0.000 0.300 36 G HA3 0.472 4.430 3.960 -0.002 0.000 0.300 36 G C -1.022 173.919 174.900 0.068 0.000 1.331 36 G CA -0.645 44.521 45.100 0.109 0.000 0.905 36 G HN 0.564 nan 8.290 nan 0.000 0.587 37 A N 0.321 123.135 122.820 -0.010 0.000 2.511 37 A HA 0.613 4.932 4.320 -0.002 0.000 0.242 37 A C -0.801 176.651 177.584 -0.220 0.000 1.069 37 A CA -0.072 51.898 52.037 -0.111 0.000 0.763 37 A CB 0.255 19.188 19.000 -0.112 0.000 1.001 37 A HN 0.384 nan 8.150 nan 0.000 0.498 38 P HA -0.150 nan 4.420 nan 0.000 0.223 38 P C 1.176 177.912 177.300 -0.940 0.000 1.151 38 P CA 1.245 63.858 63.100 -0.812 0.000 0.787 38 P CB 0.217 31.143 31.700 -1.290 0.000 0.788 39 Q N -0.083 119.330 119.800 -0.645 0.000 2.319 39 Q HA 0.082 4.421 4.340 -0.002 0.000 0.202 39 Q C 0.271 176.084 176.000 -0.311 0.000 0.896 39 Q CA 0.310 55.797 55.803 -0.526 0.000 0.942 39 Q CB -0.256 28.352 28.738 -0.216 0.000 1.083 39 Q HN 0.421 nan 8.270 nan 0.000 0.510 40 N N -1.945 116.586 118.700 -0.281 0.000 3.506 40 N HA 0.255 4.994 4.740 -0.002 0.000 0.331 40 N C -0.339 175.040 175.510 -0.219 0.000 1.631 40 N CA -0.358 52.569 53.050 -0.205 0.000 0.786 40 N CB 1.184 39.600 38.487 -0.119 0.000 2.023 40 N HN -0.138 nan 8.380 nan 0.000 0.621 41 T N -1.105 113.368 114.554 -0.134 0.000 3.358 41 T HA 0.154 4.503 4.350 -0.002 0.000 0.263 41 T C -0.447 174.345 174.700 0.154 0.000 0.998 41 T CA 0.135 62.148 62.100 -0.146 0.000 1.130 41 T CB -0.119 68.667 68.868 -0.138 0.000 1.165 41 T HN 0.622 nan 8.240 nan 0.000 0.426 42 R N 2.364 122.924 120.500 0.099 0.000 2.375 42 R HA -0.135 4.204 4.340 -0.002 0.000 0.294 42 R C -1.416 174.948 176.300 0.106 0.000 1.050 42 R CA 0.509 56.648 56.100 0.066 0.000 0.957 42 R CB -0.840 29.465 30.300 0.008 0.000 2.594 42 R HN 0.230 nan 8.270 nan 0.000 0.518 43 R N 2.853 123.413 120.500 0.100 0.000 2.594 43 R HA 0.361 4.699 4.340 -0.002 0.000 0.265 43 R C -0.391 175.939 176.300 0.050 0.000 1.070 43 R CA -1.001 55.157 56.100 0.095 0.000 0.909 43 R CB 1.237 31.615 30.300 0.130 0.000 1.243 43 R HN 0.462 nan 8.270 nan 0.000 0.455 44 K N 2.102 122.524 120.400 0.038 0.000 2.126 44 K HA 0.434 4.753 4.320 -0.002 0.000 0.257 44 K C -2.018 174.589 176.600 0.011 0.000 1.007 44 K CA -1.499 54.801 56.287 0.021 0.000 0.928 44 K CB 0.335 32.846 32.500 0.018 0.000 1.013 44 K HN 0.241 nan 8.250 nan 0.000 0.473 45 P HA 0.103 nan 4.420 nan 0.000 0.274 45 P C 0.502 177.799 177.300 -0.006 0.000 1.246 45 P CA -0.209 62.889 63.100 -0.005 0.000 0.795 45 P CB 0.453 32.150 31.700 -0.005 0.000 1.006 46 I N -0.045 120.517 120.570 -0.014 0.000 2.264 46 I HA -0.294 3.875 4.170 -0.002 0.000 0.248 46 I C 1.774 177.888 176.117 -0.005 0.000 1.111 46 I CA 1.683 62.976 61.300 -0.012 0.000 1.382 46 I CB -0.448 37.540 38.000 -0.020 0.000 1.060 46 I HN 0.367 nan 8.210 nan 0.000 0.418 47 E N 0.797 120.994 120.200 -0.005 0.000 2.160 47 E HA -0.215 4.133 4.350 -0.002 0.000 0.195 47 E C 1.670 178.270 176.600 0.001 0.000 0.991 47 E CA 1.070 57.469 56.400 -0.002 0.000 0.810 47 E CB -0.204 29.494 29.700 -0.003 0.000 0.742 47 E HN 0.504 nan 8.360 nan 0.000 0.466 48 E N -0.234 119.967 120.200 0.002 0.000 2.476 48 E HA 0.070 4.419 4.350 -0.002 0.000 0.191 48 E C 0.905 177.509 176.600 0.006 0.000 1.064 48 E CA -0.091 56.311 56.400 0.003 0.000 0.866 48 E CB 0.161 29.863 29.700 0.004 0.000 0.952 48 E HN 0.266 nan 8.360 nan 0.000 0.492 49 L N 0.479 121.707 121.223 0.008 0.000 2.591 49 L HA 0.071 4.410 4.340 -0.002 0.000 0.228 49 L C 0.712 177.591 176.870 0.014 0.000 1.133 49 L CA -0.020 54.828 54.840 0.014 0.000 0.880 49 L CB -0.515 41.556 42.059 0.019 0.000 1.033 49 L HN 0.248 nan 8.230 nan 0.000 0.450 50 N N 0.464 119.170 118.700 0.009 0.000 2.725 50 N HA -0.236 4.503 4.740 -0.002 0.000 0.251 50 N C 0.918 176.438 175.510 0.017 0.000 1.031 50 N CA -0.143 52.912 53.050 0.008 0.000 0.720 50 N CB -0.485 38.002 38.487 0.000 0.000 0.930 50 N HN 0.350 nan 8.380 nan 0.000 0.543 51 I N 0.448 121.030 120.570 0.020 0.000 2.252 51 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 51 I C 2.335 178.470 176.117 0.030 0.000 1.102 51 I CA 1.606 62.923 61.300 0.028 0.000 1.385 51 I CB -0.240 37.772 38.000 0.020 0.000 1.064 51 I HN 0.427 nan 8.210 nan 0.000 0.414 52 E N 1.711 121.924 120.200 0.022 0.000 2.049 52 E HA -0.300 4.049 4.350 -0.002 0.000 0.198 52 E C 2.234 178.853 176.600 0.033 0.000 1.007 52 E CA 1.786 58.200 56.400 0.023 0.000 0.809 52 E CB -0.188 29.522 29.700 0.015 0.000 0.749 52 E HN 0.445 nan 8.360 nan 0.000 0.450 53 A N 0.585 123.423 122.820 0.030 0.000 1.933 53 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 53 A C 2.445 180.065 177.584 0.060 0.000 1.175 53 A CA 1.682 53.742 52.037 0.038 0.000 0.628 53 A CB -1.125 17.887 19.000 0.020 0.000 0.814 53 A HN 0.486 nan 8.150 nan 0.000 0.444 54 G N -0.943 107.890 108.800 0.055 0.000 2.421 54 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.217 54 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.217 54 G C 1.754 176.730 174.900 0.127 0.000 1.143 54 G CA 0.622 45.771 45.100 0.081 0.000 0.784 54 G HN 0.525 nan 8.290 nan 0.000 0.541 55 R N 0.197 120.752 120.500 0.091 0.000 2.092 55 R HA 0.025 4.364 4.340 -0.002 0.000 0.231 55 R C 2.480 178.826 176.300 0.077 0.000 1.119 55 R CA 1.267 57.414 56.100 0.078 0.000 0.970 55 R CB -0.210 30.117 30.300 0.045 0.000 0.864 55 R HN 0.346 nan 8.270 nan 0.000 0.440 56 K N 0.233 120.677 120.400 0.074 0.000 2.032 56 K HA -0.259 4.060 4.320 -0.002 0.000 0.209 56 K C 2.000 178.652 176.600 0.088 0.000 1.048 56 K CA 1.982 58.308 56.287 0.065 0.000 0.927 56 K CB -0.203 32.330 32.500 0.056 0.000 0.712 56 K HN 0.248 nan 8.250 nan 0.000 0.441 57 H N -0.304 118.783 119.070 0.027 0.000 2.389 57 H HA 0.005 4.560 4.556 -0.002 0.000 0.299 57 H C 1.929 177.283 175.328 0.044 0.000 1.081 57 H CA 2.003 58.067 56.048 0.027 0.000 1.345 57 H CB 0.088 29.860 29.762 0.016 0.000 1.393 57 H HN 0.182 nan 8.280 nan 0.000 0.520 58 M N 0.167 119.892 119.600 0.209 0.000 2.117 58 M HA -0.143 4.336 4.480 -0.002 0.000 0.262 58 M C 2.081 178.409 176.300 0.046 0.000 1.065 58 M CA 1.850 57.243 55.300 0.155 0.000 1.114 58 M CB -0.042 32.663 32.600 0.175 0.000 1.361 58 M HN 0.388 nan 8.290 nan 0.000 0.408 59 E N 0.283 120.500 120.200 0.028 0.000 2.038 59 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 59 E C 2.065 178.648 176.600 -0.029 0.000 1.000 59 E CA 1.434 57.834 56.400 0.001 0.000 0.803 59 E CB -0.247 29.455 29.700 0.003 0.000 0.750 59 E HN 0.567 nan 8.360 nan 0.000 0.448 60 Q N 0.239 120.002 119.800 -0.061 0.000 2.181 60 Q HA -0.088 4.250 4.340 -0.002 0.000 0.205 60 Q C 0.772 176.698 176.000 -0.124 0.000 0.980 60 Q CA 0.965 56.709 55.803 -0.098 0.000 0.862 60 Q CB 0.036 28.691 28.738 -0.139 0.000 0.905 60 Q HN 0.284 nan 8.270 nan 0.000 0.429 61 N N -1.143 117.467 118.700 -0.151 0.000 2.338 61 N HA 0.145 4.884 4.740 -0.002 0.000 0.251 61 N C 0.187 175.680 175.510 -0.029 0.000 1.199 61 N CA 0.623 53.605 53.050 -0.113 0.000 0.879 61 N CB 1.671 40.046 38.487 -0.186 0.000 1.159 61 N HN 0.282 nan 8.380 nan 0.000 0.514 62 G N 1.427 110.217 108.800 -0.016 0.000 2.155 62 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 62 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 62 G C 0.041 174.954 174.900 0.023 0.000 0.983 62 G CA -0.103 45.000 45.100 0.005 0.000 0.676 62 G HN 0.406 nan 8.290 nan 0.000 0.528 63 I N 0.572 121.167 120.570 0.042 0.000 2.337 63 I HA 0.277 4.446 4.170 -0.002 0.000 0.291 63 I C 1.244 177.364 176.117 0.004 0.000 1.046 63 I CA -0.258 61.069 61.300 0.046 0.000 1.324 63 I CB 1.083 39.159 38.000 0.128 0.000 1.409 63 I HN 0.157 nan 8.210 nan 0.000 0.494 64 E N 3.935 124.121 120.200 -0.022 0.000 2.290 64 E HA 0.111 4.459 4.350 -0.002 0.000 0.197 64 E C 0.356 176.916 176.600 -0.067 0.000 0.948 64 E CA 0.298 56.678 56.400 -0.033 0.000 0.895 64 E CB 0.801 30.489 29.700 -0.020 0.000 0.865 64 E HN 0.579 nan 8.360 nan 0.000 0.486 65 E N 1.045 121.184 120.200 -0.101 0.000 2.317 65 E HA 0.440 4.789 4.350 -0.002 0.000 0.270 65 E C -1.190 175.260 176.600 -0.250 0.000 0.885 65 E CA -0.535 55.785 56.400 -0.134 0.000 0.760 65 E CB 1.845 31.493 29.700 -0.088 0.000 1.227 65 E HN 0.072 nan 8.360 nan 0.000 0.434 66 I N 0.085 120.479 120.570 -0.294 0.000 3.074 66 I HA 0.560 4.729 4.170 -0.002 0.000 0.310 66 I C -1.154 174.823 176.117 -0.233 0.000 1.153 66 I CA -1.095 59.934 61.300 -0.452 0.000 0.993 66 I CB 1.866 39.364 38.000 -0.838 0.000 1.237 66 I HN 0.316 nan 8.210 nan 0.000 0.443 67 I N 3.474 123.941 120.570 -0.172 0.000 2.562 67 I HA 0.502 4.671 4.170 -0.002 0.000 0.301 67 I C -0.476 175.628 176.117 -0.022 0.000 1.003 67 I CA -0.675 60.590 61.300 -0.057 0.000 1.127 67 I CB 1.757 39.764 38.000 0.011 0.000 1.304 67 I HN 0.446 nan 8.210 nan 0.000 0.446 68 I N 4.366 124.924 120.570 -0.019 0.000 2.493 68 I HA 0.344 4.513 4.170 -0.002 0.000 0.298 68 I C -0.060 176.035 176.117 -0.037 0.000 0.998 68 I CA -0.370 60.922 61.300 -0.014 0.000 1.137 68 I CB 1.116 39.115 38.000 -0.001 0.000 1.310 68 I HN 0.382 nan 8.210 nan 0.000 0.445 69 H N 5.223 124.132 119.070 -0.268 0.000 2.505 69 H HA 0.736 5.291 4.556 -0.002 0.000 0.338 69 H C -0.689 174.467 175.328 -0.287 0.000 1.057 69 H CA -0.820 55.008 56.048 -0.368 0.000 1.202 69 H CB 1.743 31.049 29.762 -0.759 0.000 1.466 69 H HN 0.728 nan 8.280 nan 0.000 0.499 70 A N 6.782 129.728 122.820 0.209 0.000 2.386 70 A HA 0.355 4.673 4.320 -0.002 0.000 0.248 70 A C -2.204 175.534 177.584 0.257 0.000 1.082 70 A CA -1.229 50.962 52.037 0.256 0.000 0.789 70 A CB -0.291 18.832 19.000 0.205 0.000 1.025 70 A HN 0.579 nan 8.150 nan 0.000 0.490 71 P HA 0.041 nan 4.420 nan 0.000 0.269 71 P C -0.474 176.721 177.300 -0.175 0.000 1.215 71 P CA 0.297 63.309 63.100 -0.146 0.000 0.780 71 P CB 0.118 31.577 31.700 -0.401 0.000 0.898 72 Y N 0.830 121.105 120.300 -0.042 0.000 2.490 72 Y HA 0.139 4.688 4.550 -0.002 0.000 0.281 72 Y C 1.527 177.428 175.900 0.002 0.000 1.174 72 Y CA -0.254 57.825 58.100 -0.036 0.000 1.295 72 Y CB -1.420 37.077 38.460 0.062 0.000 1.062 72 Y HN 0.060 nan 8.280 nan 0.000 0.522 73 I N -1.746 118.812 120.570 -0.020 0.000 3.428 73 I HA 0.058 4.227 4.170 -0.002 0.000 0.286 73 I C 0.404 176.507 176.117 -0.023 0.000 1.287 73 I CA -0.697 60.606 61.300 0.004 0.000 1.396 73 I CB -0.840 37.118 38.000 -0.070 0.000 1.062 73 I HN -0.060 nan 8.210 nan 0.000 0.471 74 I N 3.269 123.801 120.570 -0.063 0.000 2.664 74 I HA 0.042 4.211 4.170 -0.002 0.000 0.284 74 I C 0.042 176.178 176.117 0.032 0.000 1.154 74 I CA 0.695 61.966 61.300 -0.049 0.000 1.402 74 I CB -0.961 37.005 38.000 -0.057 0.000 1.395 74 I HN 0.315 nan 8.210 nan 0.000 0.545 75 N N 6.283 125.004 118.700 0.034 0.000 2.690 75 N HA 0.171 4.910 4.740 -0.002 0.000 0.255 75 N C 0.353 175.915 175.510 0.087 0.000 1.195 75 N CA -0.432 52.662 53.050 0.074 0.000 0.790 75 N CB 1.066 39.603 38.487 0.084 0.000 1.216 75 N HN 0.334 nan 8.380 nan 0.000 0.528 76 V N 0.461 120.412 119.914 0.062 0.000 3.630 76 V HA 0.351 4.470 4.120 -0.002 0.000 0.273 76 V C 1.460 177.721 176.094 0.278 0.000 1.248 76 V CA 1.139 63.479 62.300 0.066 0.000 1.170 76 V CB -0.265 31.480 31.823 -0.130 0.000 0.899 76 V HN 0.435 nan 8.190 nan 0.000 0.457 77 G N 0.354 109.279 108.800 0.207 0.000 2.880 77 G HA2 -0.036 3.922 3.960 -0.002 0.000 0.209 77 G HA3 -0.036 3.922 3.960 -0.002 0.000 0.209 77 G C 0.677 175.690 174.900 0.188 0.000 1.157 77 G CA -0.255 44.962 45.100 0.195 0.000 0.779 77 G HN 0.503 nan 8.290 nan 0.000 0.539 78 N N 1.383 120.211 118.700 0.214 0.000 2.468 78 N HA 0.032 4.770 4.740 -0.002 0.000 0.265 78 N C 1.200 176.785 175.510 0.125 0.000 1.199 78 N CA 0.831 53.980 53.050 0.164 0.000 0.928 78 N CB 1.118 39.703 38.487 0.164 0.000 1.059 78 N HN 0.121 nan 8.380 nan 0.000 0.467 79 T N -1.364 113.229 114.554 0.066 0.000 3.054 79 T HA 0.020 4.369 4.350 -0.002 0.000 0.255 79 T C 1.360 176.061 174.700 0.002 0.000 1.035 79 T CA 0.451 62.554 62.100 0.006 0.000 0.941 79 T CB -0.053 68.817 68.868 0.003 0.000 1.026 79 T HN 0.529 nan 8.240 nan 0.000 0.533 80 T N -1.446 113.124 114.554 0.028 0.000 2.985 80 T HA 0.376 4.724 4.350 -0.002 0.000 0.254 80 T C 0.469 175.185 174.700 0.027 0.000 1.021 80 T CA -0.365 61.748 62.100 0.021 0.000 0.957 80 T CB -0.007 68.877 68.868 0.026 0.000 1.047 80 T HN 0.195 nan 8.240 nan 0.000 0.511 81 K N 2.064 122.491 120.400 0.045 0.000 2.579 81 K HA 0.352 4.671 4.320 -0.002 0.000 0.225 81 K C -2.472 174.176 176.600 0.079 0.000 0.992 81 K CA -2.186 54.133 56.287 0.054 0.000 1.018 81 K CB 2.102 34.637 32.500 0.058 0.000 1.249 81 K HN -0.100 nan 8.250 nan 0.000 0.489 82 P HA -0.222 nan 4.420 nan 0.000 0.218 82 P C 0.513 177.899 177.300 0.144 0.000 1.146 82 P CA 1.260 64.409 63.100 0.082 0.000 0.813 82 P CB 0.386 32.111 31.700 0.042 0.000 0.778 83 E N -1.667 118.597 120.200 0.108 0.000 2.318 83 E HA -0.009 4.340 4.350 -0.002 0.000 0.193 83 E C 1.715 178.378 176.600 0.104 0.000 0.998 83 E CA 0.939 57.399 56.400 0.101 0.000 0.859 83 E CB -1.134 28.605 29.700 0.066 0.000 0.812 83 E HN 0.271 nan 8.360 nan 0.000 0.492 84 T N 1.407 116.028 114.554 0.112 0.000 2.812 84 T HA -0.072 4.277 4.350 -0.002 0.000 0.264 84 T C 1.555 176.327 174.700 0.121 0.000 1.042 84 T CA 0.740 62.897 62.100 0.096 0.000 1.140 84 T CB -0.403 68.519 68.868 0.091 0.000 0.870 84 T HN 0.143 nan 8.240 nan 0.000 0.445 85 F N 2.092 122.064 119.950 0.037 0.000 2.095 85 F HA -0.174 4.352 4.527 -0.003 0.000 0.298 85 F C 2.577 178.407 175.800 0.049 0.000 1.104 85 F CA 1.408 59.435 58.000 0.044 0.000 1.232 85 F CB -0.241 38.782 39.000 0.040 0.000 0.987 85 F HN -0.025 nan 8.300 nan 0.000 0.475 86 Q N 0.437 120.360 119.800 0.206 0.000 2.119 86 Q HA -0.159 4.180 4.340 -0.002 0.000 0.201 86 Q C 2.448 178.451 176.000 0.005 0.000 0.972 86 Q CA 1.503 57.366 55.803 0.099 0.000 0.847 86 Q CB -0.746 28.088 28.738 0.161 0.000 0.903 86 Q HN 0.590 nan 8.270 nan 0.000 0.433 87 L N -0.301 120.938 121.223 0.027 0.000 2.083 87 L HA -0.109 4.229 4.340 -0.002 0.000 0.209 87 L C 2.007 178.892 176.870 0.025 0.000 1.083 87 L CA 1.554 56.414 54.840 0.032 0.000 0.752 87 L CB -0.509 41.570 42.059 0.033 0.000 0.899 87 L HN 0.262 nan 8.230 nan 0.000 0.433 88 G N -1.229 107.543 108.800 -0.046 0.000 2.402 88 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.216 88 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.216 88 G C 1.494 176.358 174.900 -0.061 0.000 1.162 88 G CA 0.795 45.864 45.100 -0.051 0.000 0.777 88 G HN 0.263 nan 8.290 nan 0.000 0.539 89 V N 1.495 121.287 119.914 -0.203 0.000 2.255 89 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 89 V C 2.622 178.693 176.094 -0.039 0.000 1.051 89 V CA 2.280 64.482 62.300 -0.163 0.000 1.018 89 V CB -0.442 31.243 31.823 -0.229 0.000 0.641 89 V HN 0.265 nan 8.190 nan 0.000 0.445 90 D N -0.670 119.726 120.400 -0.006 0.000 2.123 90 D HA -0.199 4.440 4.640 -0.002 0.000 0.196 90 D C 1.872 178.192 176.300 0.033 0.000 0.992 90 D CA 1.534 55.546 54.000 0.020 0.000 0.833 90 D CB -0.325 40.500 40.800 0.041 0.000 0.954 90 D HN 0.487 nan 8.370 nan 0.000 0.455 91 F N 0.786 120.712 119.950 -0.040 0.000 2.128 91 F HA -0.142 4.385 4.527 -0.000 0.000 0.295 91 F C 1.996 177.780 175.800 -0.026 0.000 1.100 91 F CA 0.658 58.642 58.000 -0.027 0.000 1.260 91 F CB -0.102 38.883 39.000 -0.025 0.000 1.009 91 F HN -0.155 nan 8.300 nan 0.000 0.476 92 L N 1.038 122.362 121.223 0.168 0.000 2.043 92 L HA -0.238 4.101 4.340 -0.002 0.000 0.212 92 L C 2.495 179.317 176.870 -0.079 0.000 1.075 92 L CA 1.644 56.515 54.840 0.051 0.000 0.752 92 L CB -1.305 40.797 42.059 0.072 0.000 0.891 92 L HN 0.149 nan 8.230 nan 0.000 0.432 93 R N -1.361 119.094 120.500 -0.075 0.000 2.091 93 R HA -0.158 4.180 4.340 -0.002 0.000 0.238 93 R C 2.197 178.413 176.300 -0.139 0.000 1.136 93 R CA 1.563 57.613 56.100 -0.085 0.000 0.959 93 R CB -0.351 29.917 30.300 -0.054 0.000 0.856 93 R HN 0.371 nan 8.270 nan 0.000 0.437 94 M N -0.337 119.128 119.600 -0.225 0.000 2.254 94 M HA -0.114 4.365 4.480 -0.002 0.000 0.265 94 M C 2.026 178.130 176.300 -0.326 0.000 1.066 94 M CA 1.271 56.406 55.300 -0.274 0.000 1.123 94 M CB -0.021 32.372 32.600 -0.347 0.000 1.388 94 M HN -0.027 nan 8.290 nan 0.000 0.425 95 E N 1.151 121.084 120.200 -0.445 0.000 2.106 95 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 95 E C 1.644 178.151 176.600 -0.156 0.000 0.984 95 E CA 1.179 57.372 56.400 -0.345 0.000 0.806 95 E CB -0.174 29.352 29.700 -0.291 0.000 0.750 95 E HN 0.471 nan 8.360 nan 0.000 0.458 96 I N 0.383 120.879 120.570 -0.124 0.000 2.394 96 I HA -0.201 3.968 4.170 -0.002 0.000 0.251 96 I C 2.409 178.480 176.117 -0.077 0.000 1.136 96 I CA 1.125 62.379 61.300 -0.077 0.000 1.425 96 I CB -0.165 37.799 38.000 -0.060 0.000 1.079 96 I HN 0.223 nan 8.210 nan 0.000 0.425 97 E N 0.910 121.053 120.200 -0.095 0.000 2.047 97 E HA -0.218 4.131 4.350 -0.002 0.000 0.191 97 E C 2.377 178.935 176.600 -0.070 0.000 0.987 97 E CA 1.058 57.410 56.400 -0.079 0.000 0.799 97 E CB 0.102 29.751 29.700 -0.085 0.000 0.752 97 E HN 0.318 nan 8.360 nan 0.000 0.449 98 R N -0.341 120.107 120.500 -0.087 0.000 2.080 98 R HA -0.124 4.215 4.340 -0.002 0.000 0.236 98 R C 2.483 178.758 176.300 -0.042 0.000 1.137 98 R CA 2.062 58.124 56.100 -0.063 0.000 0.943 98 R CB -0.453 29.803 30.300 -0.073 0.000 0.846 98 R HN 0.188 nan 8.270 nan 0.000 0.431 99 T N 0.182 114.709 114.554 -0.046 0.000 2.708 99 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 99 T C 1.961 176.640 174.700 -0.034 0.000 1.037 99 T CA 1.539 63.619 62.100 -0.033 0.000 1.146 99 T CB -0.235 68.613 68.868 -0.033 0.000 0.865 99 T HN 0.182 nan 8.240 nan 0.000 0.435 100 S N 1.064 116.740 115.700 -0.040 0.000 2.423 100 S HA -0.107 4.362 4.470 -0.002 0.000 0.238 100 S C 2.291 176.872 174.600 -0.031 0.000 1.028 100 S CA 1.028 59.206 58.200 -0.037 0.000 1.000 100 S CB -0.355 62.821 63.200 -0.041 0.000 0.797 100 S HN 0.611 nan 8.310 nan 0.000 0.487 101 A N 0.565 123.368 122.820 -0.029 0.000 2.044 101 A HA 0.331 4.650 4.320 -0.002 0.000 0.213 101 A C 0.790 178.366 177.584 -0.013 0.000 1.169 101 A CA -0.058 51.965 52.037 -0.022 0.000 0.724 101 A CB -0.268 18.718 19.000 -0.024 0.000 0.840 101 A HN 0.411 nan 8.150 nan 0.000 0.463 102 L N -0.682 120.535 121.223 -0.011 0.000 2.516 102 L HA 0.128 4.467 4.340 -0.002 0.000 0.288 102 L C 1.763 178.623 176.870 -0.018 0.000 1.246 102 L CA 0.081 54.916 54.840 -0.009 0.000 0.844 102 L CB 0.052 42.104 42.059 -0.012 0.000 1.106 102 L HN 0.275 nan 8.230 nan 0.000 0.509 103 G N 1.350 110.140 108.800 -0.017 0.000 2.453 103 G HA2 0.092 4.051 3.960 -0.002 0.000 0.215 103 G HA3 0.092 4.051 3.960 -0.002 0.000 0.215 103 G C 0.777 175.658 174.900 -0.031 0.000 1.147 103 G CA 0.858 45.945 45.100 -0.021 0.000 0.802 103 G HN 0.565 nan 8.290 nan 0.000 0.535 104 V N -3.095 116.795 119.914 -0.041 0.000 2.967 104 V HA 0.767 4.885 4.120 -0.002 0.000 0.364 104 V C 0.162 176.209 176.094 -0.079 0.000 1.373 104 V CA -0.546 61.721 62.300 -0.055 0.000 1.193 104 V CB 0.007 31.796 31.823 -0.056 0.000 1.236 104 V HN 0.367 nan 8.190 nan 0.000 0.582 105 A N 0.354 123.133 122.820 -0.068 0.000 2.287 105 A HA 0.817 5.136 4.320 -0.002 0.000 0.317 105 A C 0.611 178.163 177.584 -0.053 0.000 1.220 105 A CA -0.526 51.468 52.037 -0.072 0.000 0.835 105 A CB 1.553 20.513 19.000 -0.066 0.000 1.180 105 A HN 0.281 nan 8.150 nan 0.000 0.500 106 K N 0.479 120.849 120.400 -0.051 0.000 2.361 106 K HA 0.104 4.423 4.320 -0.002 0.000 0.196 106 K C 0.190 176.770 176.600 -0.034 0.000 1.039 106 K CA 1.001 57.265 56.287 -0.039 0.000 1.001 106 K CB 0.290 32.768 32.500 -0.036 0.000 0.795 106 K HN 0.686 nan 8.250 nan 0.000 0.495 107 Q N 0.076 119.854 119.800 -0.036 0.000 2.359 107 Q HA 0.402 4.741 4.340 -0.002 0.000 0.274 107 Q C -0.929 175.050 176.000 -0.034 0.000 1.074 107 Q CA -0.397 55.387 55.803 -0.032 0.000 0.810 107 Q CB 2.537 31.256 28.738 -0.031 0.000 1.342 107 Q HN 0.049 nan 8.270 nan 0.000 0.427 108 I N 1.684 122.234 120.570 -0.034 0.000 2.382 108 I HA 0.296 4.464 4.170 -0.002 0.000 0.285 108 I C -0.081 175.990 176.117 -0.078 0.000 1.007 108 I CA -1.015 60.261 61.300 -0.041 0.000 1.142 108 I CB 1.820 39.812 38.000 -0.012 0.000 1.289 108 I HN 0.171 nan 8.210 nan 0.000 0.453 109 V N 6.974 126.789 119.914 -0.164 0.000 2.555 109 V HA 0.202 4.321 4.120 -0.002 0.000 0.286 109 V C -0.146 175.737 176.094 -0.352 0.000 1.044 109 V CA -0.190 61.925 62.300 -0.309 0.000 1.026 109 V CB 1.309 32.820 31.823 -0.519 0.000 0.981 109 V HN 0.429 nan 8.190 nan 0.000 0.480 110 L N 5.012 126.140 121.223 -0.157 0.000 2.439 110 L HA 0.487 4.826 4.340 -0.002 0.000 0.270 110 L C -0.255 176.704 176.870 0.149 0.000 0.972 110 L CA -0.163 54.666 54.840 -0.018 0.000 0.836 110 L CB 1.662 43.742 42.059 0.034 0.000 1.255 110 L HN 0.694 nan 8.230 nan 0.000 0.404 111 H N 6.517 125.678 119.070 0.152 0.000 3.082 111 H HA 0.086 4.641 4.556 -0.002 0.000 0.275 111 H C -1.623 173.771 175.328 0.110 0.000 1.032 111 H CA -1.387 54.755 56.048 0.156 0.000 1.477 111 H CB 0.511 30.396 29.762 0.206 0.000 1.520 111 H HN 0.538 nan 8.280 nan 0.000 0.521 112 P HA -0.153 nan 4.420 nan 0.000 0.216 112 P C 0.567 177.950 177.300 0.138 0.000 1.154 112 P CA 1.542 64.728 63.100 0.142 0.000 0.865 112 P CB 0.436 32.207 31.700 0.118 0.000 0.789 113 G N -2.981 105.903 108.800 0.140 0.000 2.339 113 G HA2 0.472 4.431 3.960 -0.002 0.000 0.302 113 G HA3 0.472 4.431 3.960 -0.002 0.000 0.302 113 G C -2.020 172.928 174.900 0.080 0.000 1.425 113 G CA -0.216 44.956 45.100 0.119 0.000 0.899 113 G HN 0.175 nan 8.290 nan 0.000 0.619 114 A N -0.431 122.424 122.820 0.057 0.000 2.343 114 A HA 0.742 5.061 4.320 -0.002 0.000 0.316 114 A C 0.428 178.015 177.584 0.005 0.000 1.104 114 A CA 0.215 52.236 52.037 -0.027 0.000 0.768 114 A CB 0.929 19.902 19.000 -0.044 0.000 1.213 114 A HN 1.965 nan 8.150 nan 0.000 0.456 115 H N 1.243 120.338 119.070 0.041 0.000 2.548 115 H HA 0.173 4.728 4.556 -0.002 0.000 0.268 115 H C 0.719 176.065 175.328 0.029 0.000 0.975 115 H CA 0.414 56.484 56.048 0.037 0.000 1.195 115 H CB -0.390 29.388 29.762 0.027 0.000 1.397 115 H HN 1.146 nan 8.280 nan 0.000 0.572 116 V N 0.797 120.659 119.914 -0.088 0.000 5.257 116 V HA -0.296 3.823 4.120 -0.002 0.000 0.265 116 V C 1.254 177.431 176.094 0.138 0.000 0.646 116 V CA 1.523 63.825 62.300 0.002 0.000 0.650 116 V CB -1.553 30.273 31.823 0.005 0.000 0.424 116 V HN 1.392 nan 8.190 nan 0.000 0.862 117 G N 0.182 109.178 108.800 0.326 0.000 2.218 117 G HA2 0.010 3.969 3.960 -0.002 0.000 0.216 117 G HA3 0.010 3.969 3.960 -0.002 0.000 0.216 117 G C 0.891 175.866 174.900 0.125 0.000 0.994 117 G CA 0.844 46.069 45.100 0.208 0.000 0.637 117 G HN 2.236 nan 8.290 nan 0.000 0.505 118 A N 0.473 123.377 122.820 0.139 0.000 2.167 118 A HA 0.590 4.909 4.320 -0.002 0.000 0.214 118 A C 2.090 179.561 177.584 -0.189 0.000 1.151 118 A CA 1.849 53.884 52.037 -0.003 0.000 0.735 118 A CB -0.565 18.454 19.000 0.031 0.000 0.802 118 A HN 2.587 nan 8.150 nan 0.000 0.467 119 G N -2.534 105.929 108.800 -0.562 0.000 2.731 119 G HA2 0.195 4.154 3.960 -0.002 0.000 0.686 119 G HA3 0.195 4.154 3.960 -0.002 0.000 0.686 119 G C 0.823 175.253 174.900 -0.782 0.000 1.395 119 G CA -0.118 44.447 45.100 -0.892 0.000 0.870 119 G HN 1.368 nan 8.290 nan 0.000 0.591 120 A N 0.554 123.031 122.820 -0.573 0.000 1.892 120 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 120 A C 2.148 179.700 177.584 -0.053 0.000 1.188 120 A CA 2.666 54.637 52.037 -0.110 0.000 0.631 120 A CB -0.487 18.517 19.000 0.006 0.000 0.822 120 A HN 0.847 nan 8.150 nan 0.000 0.447 121 D N 0.049 120.401 120.400 -0.080 0.000 2.104 121 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 121 D C 2.239 178.525 176.300 -0.023 0.000 0.994 121 D CA 1.770 55.748 54.000 -0.038 0.000 0.830 121 D CB -0.577 40.197 40.800 -0.045 0.000 0.959 121 D HN 0.455 nan 8.370 nan 0.000 0.452 122 A N 0.680 123.474 122.820 -0.044 0.000 1.898 122 A HA 0.012 4.330 4.320 -0.002 0.000 0.216 122 A C 2.395 179.992 177.584 0.021 0.000 1.181 122 A CA 2.054 54.079 52.037 -0.020 0.000 0.620 122 A CB -1.062 17.916 19.000 -0.036 0.000 0.819 122 A HN 0.308 nan 8.150 nan 0.000 0.442 123 G N -0.158 108.673 108.800 0.051 0.000 2.422 123 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.218 123 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.218 123 G C 1.506 176.470 174.900 0.108 0.000 1.146 123 G CA 1.101 46.275 45.100 0.124 0.000 0.769 123 G HN 0.466 nan 8.290 nan 0.000 0.547 124 I N 0.138 120.757 120.570 0.081 0.000 2.439 124 I HA -0.113 4.056 4.170 -0.002 0.000 0.251 124 I C 2.818 178.975 176.117 0.067 0.000 1.139 124 I CA 0.659 62.004 61.300 0.075 0.000 1.438 124 I CB 0.010 38.044 38.000 0.057 0.000 1.085 124 I HN 0.103 nan 8.210 nan 0.000 0.427 125 Q N 0.254 120.083 119.800 0.048 0.000 2.224 125 Q HA -0.173 4.166 4.340 -0.002 0.000 0.203 125 Q C 2.108 178.144 176.000 0.059 0.000 0.970 125 Q CA 1.135 56.962 55.803 0.039 0.000 0.865 125 Q CB -0.211 28.535 28.738 0.013 0.000 0.922 125 Q HN 0.531 nan 8.270 nan 0.000 0.445 126 Q N 0.063 119.911 119.800 0.080 0.000 2.137 126 Q HA 0.025 4.364 4.340 -0.002 0.000 0.198 126 Q C 2.238 178.399 176.000 0.268 0.000 0.960 126 Q CA 0.565 56.447 55.803 0.131 0.000 0.847 126 Q CB 0.017 28.831 28.738 0.127 0.000 0.915 126 Q HN 0.417 nan 8.270 nan 0.000 0.448 127 I N 0.461 121.149 120.570 0.197 0.000 2.226 127 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 127 I C 2.224 178.427 176.117 0.142 0.000 1.100 127 I CA 0.957 62.360 61.300 0.170 0.000 1.374 127 I CB -0.286 37.789 38.000 0.127 0.000 1.057 127 I HN 0.123 nan 8.210 nan 0.000 0.413 128 I N 0.687 121.325 120.570 0.114 0.000 2.163 128 I HA -0.358 3.811 4.170 -0.002 0.000 0.243 128 I C 2.657 178.841 176.117 0.112 0.000 1.085 128 I CA 1.582 62.935 61.300 0.088 0.000 1.347 128 I CB -0.390 37.646 38.000 0.059 0.000 1.044 128 I HN 0.205 nan 8.210 nan 0.000 0.408 129 K N 0.953 121.445 120.400 0.152 0.000 2.025 129 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 129 K C 2.174 178.962 176.600 0.313 0.000 1.049 129 K CA 1.619 58.021 56.287 0.192 0.000 0.933 129 K CB -0.454 32.135 32.500 0.148 0.000 0.714 129 K HN 0.366 nan 8.250 nan 0.000 0.438 130 G N 1.620 110.677 108.800 0.428 0.000 2.446 130 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 130 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 130 G C 1.533 176.464 174.900 0.052 0.000 1.168 130 G CA 0.927 46.107 45.100 0.134 0.000 0.771 130 G HN 0.240 nan 8.290 nan 0.000 0.551 131 L N 0.352 121.623 121.223 0.080 0.000 2.083 131 L HA -0.063 4.276 4.340 -0.002 0.000 0.209 131 L C 2.589 179.508 176.870 0.081 0.000 1.083 131 L CA 0.779 55.657 54.840 0.064 0.000 0.752 131 L CB -0.371 41.729 42.059 0.068 0.000 0.899 131 L HN 0.129 nan 8.230 nan 0.000 0.433 132 N N -0.011 118.745 118.700 0.092 0.000 2.381 132 N HA -0.154 4.584 4.740 -0.002 0.000 0.182 132 N C 1.604 177.178 175.510 0.107 0.000 1.025 132 N CA 0.955 54.059 53.050 0.090 0.000 0.888 132 N CB 0.019 38.542 38.487 0.061 0.000 0.965 132 N HN 0.460 nan 8.380 nan 0.000 0.438 133 E N -0.390 119.873 120.200 0.105 0.000 2.230 133 E HA 0.018 4.366 4.350 -0.002 0.000 0.192 133 E C 1.602 178.238 176.600 0.061 0.000 0.987 133 E CA 0.268 56.723 56.400 0.092 0.000 0.841 133 E CB 0.421 30.188 29.700 0.112 0.000 0.783 133 E HN 0.083 nan 8.360 nan 0.000 0.481 134 V N 1.322 121.264 119.914 0.047 0.000 2.379 134 V HA -0.052 4.067 4.120 -0.002 0.000 0.243 134 V C 1.196 177.314 176.094 0.039 0.000 1.035 134 V CA 0.722 63.038 62.300 0.026 0.000 1.035 134 V CB -0.083 31.746 31.823 0.011 0.000 0.673 134 V HN 0.143 nan 8.190 nan 0.000 0.457 135 L N 1.505 122.776 121.223 0.080 0.000 2.349 135 L HA 0.356 4.695 4.340 -0.002 0.000 0.275 135 L C 0.425 177.323 176.870 0.045 0.000 1.115 135 L CA 0.100 54.988 54.840 0.080 0.000 0.820 135 L CB 1.075 43.224 42.059 0.149 0.000 1.135 135 L HN 0.338 nan 8.230 nan 0.000 0.445 136 T N -1.105 113.391 114.554 -0.095 0.000 2.888 136 T HA 0.404 4.753 4.350 -0.002 0.000 0.284 136 T C -1.856 172.550 174.700 -0.489 0.000 1.017 136 T CA -1.985 59.946 62.100 -0.282 0.000 1.022 136 T CB 1.996 70.764 68.868 -0.165 0.000 1.013 136 T HN 0.390 nan 8.240 nan 0.000 0.465 137 P HA 0.005 nan 4.420 nan 0.000 0.226 137 P C 0.343 177.469 177.300 -0.289 0.000 1.153 137 P CA 0.932 63.611 63.100 -0.701 0.000 0.777 137 P CB 0.037 31.318 31.700 -0.698 0.000 0.794 138 D N -1.454 118.809 120.400 -0.229 0.000 2.440 138 D HA -0.010 4.629 4.640 -0.002 0.000 0.216 138 D C 0.774 177.014 176.300 -0.101 0.000 1.150 138 D CA -0.271 53.650 54.000 -0.131 0.000 0.832 138 D CB -0.737 40.000 40.800 -0.105 0.000 0.992 138 D HN 0.283 nan 8.370 nan 0.000 0.502 139 Q N 0.752 120.487 119.800 -0.107 0.000 2.394 139 Q HA 0.199 4.537 4.340 -0.002 0.000 0.248 139 Q C 0.142 176.108 176.000 -0.058 0.000 0.992 139 Q CA 0.164 55.922 55.803 -0.075 0.000 0.888 139 Q CB 0.817 29.514 28.738 -0.068 0.000 1.257 139 Q HN 0.040 nan 8.270 nan 0.000 0.462 140 T N -1.108 113.418 114.554 -0.047 0.000 3.174 140 T HA 0.343 4.692 4.350 -0.002 0.000 0.269 140 T C 0.171 174.850 174.700 -0.035 0.000 1.017 140 T CA 0.108 62.184 62.100 -0.040 0.000 0.899 140 T CB -0.200 68.645 68.868 -0.038 0.000 1.077 140 T HN 0.539 nan 8.240 nan 0.000 0.552 141 V N -1.945 117.948 119.914 -0.034 0.000 2.841 141 V HA 0.620 4.739 4.120 -0.002 0.000 0.310 141 V C -1.130 174.950 176.094 -0.023 0.000 1.090 141 V CA -1.395 60.887 62.300 -0.030 0.000 0.930 141 V CB 1.783 33.586 31.823 -0.033 0.000 1.014 141 V HN 0.251 nan 8.190 nan 0.000 0.425 142 N N 2.406 121.095 118.700 -0.018 0.000 2.482 142 N HA 0.647 5.386 4.740 -0.002 0.000 0.279 142 N C -1.018 174.487 175.510 -0.008 0.000 1.182 142 N CA -0.776 52.269 53.050 -0.008 0.000 0.969 142 N CB 2.180 40.665 38.487 -0.004 0.000 1.201 142 N HN 0.670 nan 8.380 nan 0.000 0.523 143 I N 1.335 121.907 120.570 0.002 0.000 2.331 143 I HA 0.240 4.408 4.170 -0.002 0.000 0.292 143 I C 0.049 176.169 176.117 0.004 0.000 0.998 143 I CA -0.412 60.889 61.300 0.002 0.000 1.267 143 I CB 1.329 39.339 38.000 0.015 0.000 1.386 143 I HN 0.463 nan 8.210 nan 0.000 0.476 144 A N 8.203 131.015 122.820 -0.013 0.000 2.341 144 A HA 0.556 4.875 4.320 -0.002 0.000 0.326 144 A C -0.263 177.317 177.584 -0.007 0.000 1.402 144 A CA -0.519 51.511 52.037 -0.013 0.000 0.957 144 A CB -0.025 18.950 19.000 -0.041 0.000 1.151 144 A HN 0.697 nan 8.150 nan 0.000 0.533 145 L N 2.292 123.533 121.223 0.030 0.000 2.418 145 L HA 0.127 4.466 4.340 -0.002 0.000 0.274 145 L C 0.881 177.792 176.870 0.069 0.000 1.135 145 L CA 0.046 54.921 54.840 0.058 0.000 0.870 145 L CB 0.515 42.617 42.059 0.071 0.000 1.154 145 L HN 0.749 nan 8.230 nan 0.000 0.462 146 E N 2.421 122.679 120.200 0.097 0.000 2.257 146 E HA 0.031 4.380 4.350 -0.002 0.000 0.278 146 E C -0.312 176.370 176.600 0.136 0.000 1.049 146 E CA -0.490 55.979 56.400 0.116 0.000 0.876 146 E CB 0.817 30.652 29.700 0.227 0.000 1.035 146 E HN 0.449 nan 8.360 nan 0.000 0.419 147 T N 6.224 120.843 114.554 0.110 0.000 2.542 147 T HA -0.084 4.265 4.350 -0.002 0.000 0.246 147 T C -0.004 174.807 174.700 0.184 0.000 1.052 147 T CA 0.343 62.508 62.100 0.108 0.000 1.251 147 T CB -0.196 68.633 68.868 -0.066 0.000 1.031 147 T HN 0.342 nan 8.240 nan 0.000 0.498 148 M N 2.625 122.285 119.600 0.099 0.000 2.444 148 M HA 0.458 4.937 4.480 -0.002 0.000 0.319 148 M C 1.323 177.575 176.300 -0.080 0.000 1.183 148 M CA -1.237 54.029 55.300 -0.056 0.000 1.032 148 M CB 0.723 33.260 32.600 -0.105 0.000 1.569 148 M HN 0.533 nan 8.290 nan 0.000 0.468 149 A N 0.978 123.632 122.820 -0.277 0.000 2.167 149 A HA 0.376 4.695 4.320 -0.002 0.000 0.214 149 A C 1.324 178.850 177.584 -0.096 0.000 1.151 149 A CA 0.997 52.948 52.037 -0.143 0.000 0.735 149 A CB -0.757 18.115 19.000 -0.213 0.000 0.802 149 A HN 1.292 nan 8.150 nan 0.000 0.467 150 G N -0.514 108.222 108.800 -0.106 0.000 2.137 150 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.237 150 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.237 150 G C 0.132 174.978 174.900 -0.090 0.000 1.002 150 G CA 0.521 45.574 45.100 -0.079 0.000 0.702 150 G HN 0.811 nan 8.290 nan 0.000 0.515 151 K N 0.381 120.711 120.400 -0.117 0.000 2.237 151 K HA 0.520 4.838 4.320 -0.002 0.000 0.270 151 K C 1.823 178.361 176.600 -0.103 0.000 1.015 151 K CA 0.660 56.884 56.287 -0.105 0.000 0.949 151 K CB 0.113 32.540 32.500 -0.122 0.000 0.976 151 K HN 1.305 nan 8.250 nan 0.000 0.472 152 G N 1.895 110.643 108.800 -0.087 0.000 2.684 152 G HA2 -0.422 3.537 3.960 -0.002 0.000 0.342 152 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.342 152 G C 0.559 175.377 174.900 -0.136 0.000 1.316 152 G CA 1.142 46.185 45.100 -0.094 0.000 0.994 152 G HN 0.893 nan 8.290 nan 0.000 0.541 153 T N -1.215 113.206 114.554 -0.222 0.000 3.264 153 T HA 0.509 4.858 4.350 -0.002 0.000 0.257 153 T C 0.387 174.855 174.700 -0.387 0.000 0.976 153 T CA 0.743 62.551 62.100 -0.485 0.000 0.908 153 T CB 0.146 68.527 68.868 -0.812 0.000 1.082 153 T HN 0.622 nan 8.240 nan 0.000 0.567 154 E N 1.162 121.254 120.200 -0.179 0.000 2.415 154 E HA 0.245 4.594 4.350 -0.002 0.000 0.263 154 E C -0.155 176.432 176.600 -0.022 0.000 0.995 154 E CA -0.488 55.858 56.400 -0.090 0.000 0.915 154 E CB 0.384 30.029 29.700 -0.092 0.000 0.951 154 E HN 0.488 nan 8.360 nan 0.000 0.449 155 C N 1.814 121.134 119.300 0.034 0.000 2.398 155 C HA 0.647 5.106 4.460 -0.002 0.000 0.364 155 C C 1.429 176.461 174.990 0.071 0.000 1.219 155 C CA 0.218 59.285 59.018 0.082 0.000 2.312 155 C CB 0.282 28.091 27.740 0.116 0.000 2.428 155 C HN 1.032 nan 8.230 nan 0.000 0.564 156 G N 1.684 110.532 108.800 0.081 0.000 2.131 156 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.201 156 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.201 156 G C 0.671 175.628 174.900 0.094 0.000 1.000 156 G CA 0.353 45.509 45.100 0.094 0.000 0.680 156 G HN 0.911 nan 8.290 nan 0.000 0.514 157 R N 0.033 120.575 120.500 0.071 0.000 2.246 157 R HA 0.387 4.725 4.340 -0.002 0.000 0.199 157 R C 1.138 177.491 176.300 0.090 0.000 0.984 157 R CA 1.040 57.173 56.100 0.055 0.000 1.015 157 R CB -0.007 30.297 30.300 0.006 0.000 0.930 157 R HN 0.841 nan 8.270 nan 0.000 0.475 158 S N -0.987 114.778 115.700 0.108 0.000 2.634 158 S HA 0.367 4.836 4.470 -0.002 0.000 0.296 158 S C 0.526 175.275 174.600 0.248 0.000 1.104 158 S CA -1.050 57.227 58.200 0.129 0.000 0.920 158 S CB 0.808 64.030 63.200 0.036 0.000 1.111 158 S HN 0.110 nan 8.310 nan 0.000 0.493 159 F N 0.695 120.764 119.950 0.200 0.000 2.134 159 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 159 F C 2.448 178.246 175.800 -0.003 0.000 1.097 159 F CA 1.064 59.087 58.000 0.039 0.000 1.264 159 F CB -0.333 38.666 39.000 -0.002 0.000 1.001 159 F HN 0.563 nan 8.300 nan 0.000 0.479 160 E N 0.745 121.071 120.200 0.211 0.000 2.097 160 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 160 E C 1.847 178.494 176.600 0.079 0.000 1.000 160 E CA 1.515 57.977 56.400 0.105 0.000 0.804 160 E CB -0.318 29.424 29.700 0.070 0.000 0.740 160 E HN 0.446 nan 8.360 nan 0.000 0.454 161 E N -0.111 120.144 120.200 0.092 0.000 2.072 161 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 161 E C 2.029 178.675 176.600 0.076 0.000 0.985 161 E CA 0.704 57.149 56.400 0.076 0.000 0.801 161 E CB -0.046 29.703 29.700 0.080 0.000 0.750 161 E HN 0.199 nan 8.360 nan 0.000 0.452 162 I N 1.249 121.877 120.570 0.096 0.000 2.127 162 I HA -0.283 3.886 4.170 -0.002 0.000 0.241 162 I C 2.582 178.712 176.117 0.021 0.000 1.075 162 I CA 1.351 62.692 61.300 0.069 0.000 1.334 162 I CB -1.384 36.664 38.000 0.081 0.000 1.040 162 I HN 0.054 nan 8.210 nan 0.000 0.405 163 A N 0.843 123.661 122.820 -0.003 0.000 1.908 163 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 163 A C 2.326 179.906 177.584 -0.007 0.000 1.181 163 A CA 2.311 54.328 52.037 -0.035 0.000 0.627 163 A CB -0.578 18.394 19.000 -0.048 0.000 0.818 163 A HN 0.348 nan 8.150 nan 0.000 0.445 164 K N 0.298 120.706 120.400 0.013 0.000 2.063 164 K HA -0.059 4.260 4.320 -0.002 0.000 0.208 164 K C 1.564 178.175 176.600 0.019 0.000 1.048 164 K CA 1.750 58.047 56.287 0.016 0.000 0.928 164 K CB -0.559 31.955 32.500 0.024 0.000 0.713 164 K HN 0.526 nan 8.250 nan 0.000 0.442 165 I N 0.065 120.653 120.570 0.029 0.000 2.252 165 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 165 I C 2.058 178.190 176.117 0.024 0.000 1.102 165 I CA 1.121 62.443 61.300 0.036 0.000 1.385 165 I CB -0.200 37.831 38.000 0.051 0.000 1.064 165 I HN 0.104 nan 8.210 nan 0.000 0.414 166 I N 0.441 121.018 120.570 0.013 0.000 2.252 166 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 166 I C 2.049 178.164 176.117 -0.003 0.000 1.102 166 I CA 1.387 62.690 61.300 0.005 0.000 1.385 166 I CB -0.465 37.528 38.000 -0.011 0.000 1.064 166 I HN 0.207 nan 8.210 nan 0.000 0.414 167 D N 0.845 121.240 120.400 -0.008 0.000 2.218 167 D HA -0.127 4.512 4.640 -0.002 0.000 0.204 167 D C 2.193 178.486 176.300 -0.012 0.000 0.976 167 D CA 1.518 55.510 54.000 -0.012 0.000 0.853 167 D CB -0.167 40.626 40.800 -0.012 0.000 0.939 167 D HN 0.466 nan 8.370 nan 0.000 0.481 168 G N 0.948 109.746 108.800 -0.003 0.000 2.408 168 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.217 168 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.217 168 G C 0.970 175.863 174.900 -0.012 0.000 1.150 168 G CA 0.638 45.737 45.100 -0.002 0.000 0.776 168 G HN 0.285 nan 8.290 nan 0.000 0.542 169 V N -0.185 119.724 119.914 -0.009 0.000 2.644 169 V HA 0.543 4.662 4.120 -0.002 0.000 0.295 169 V C 1.387 177.439 176.094 -0.069 0.000 1.053 169 V CA -0.030 62.258 62.300 -0.019 0.000 0.987 169 V CB 1.855 33.689 31.823 0.019 0.000 1.006 169 V HN 0.475 nan 8.190 nan 0.000 0.472 170 K N 3.592 123.898 120.400 -0.156 0.000 2.076 170 K HA 0.014 4.333 4.320 -0.002 0.000 0.204 170 K C 0.520 176.889 176.600 -0.386 0.000 1.051 170 K CA 1.279 57.374 56.287 -0.320 0.000 0.949 170 K CB -0.290 31.927 32.500 -0.473 0.000 0.726 170 K HN 0.732 nan 8.250 nan 0.000 0.443 171 Y N 3.220 123.525 120.300 0.009 0.000 2.903 171 Y HA 0.167 4.716 4.550 -0.002 0.000 0.387 171 Y C 0.679 176.581 175.900 0.004 0.000 1.189 171 Y CA -0.739 57.364 58.100 0.005 0.000 1.856 171 Y CB -0.450 38.012 38.460 0.004 0.000 1.917 171 Y HN 0.328 nan 8.280 nan 0.000 0.448 172 N N 0.022 118.771 118.700 0.081 0.000 2.512 172 N HA -0.183 4.556 4.740 -0.002 0.000 0.183 172 N C 1.483 177.027 175.510 0.056 0.000 1.073 172 N CA 0.654 53.737 53.050 0.055 0.000 0.911 172 N CB 0.025 38.523 38.487 0.019 0.000 0.964 172 N HN 0.496 nan 8.380 nan 0.000 0.447 173 E N 1.937 122.180 120.200 0.072 0.000 2.331 173 E HA -0.175 4.174 4.350 -0.002 0.000 0.199 173 E C 0.778 177.404 176.600 0.044 0.000 1.008 173 E CA 1.023 57.455 56.400 0.053 0.000 0.843 173 E CB -0.166 29.567 29.700 0.055 0.000 0.761 173 E HN 0.387 nan 8.360 nan 0.000 0.507 174 K N 0.633 121.069 120.400 0.060 0.000 2.417 174 K HA 0.275 4.594 4.320 -0.002 0.000 0.196 174 K C 0.369 176.989 176.600 0.033 0.000 1.023 174 K CA -0.018 56.292 56.287 0.038 0.000 1.122 174 K CB 0.504 33.029 32.500 0.041 0.000 0.850 174 K HN 0.204 nan 8.250 nan 0.000 0.521 175 L N 0.904 122.149 121.223 0.036 0.000 2.322 175 L HA 0.276 4.615 4.340 -0.002 0.000 0.281 175 L C 0.059 176.945 176.870 0.026 0.000 1.014 175 L CA -0.385 54.473 54.840 0.031 0.000 0.815 175 L CB 1.876 43.956 42.059 0.034 0.000 1.247 175 L HN -0.094 nan 8.230 nan 0.000 0.421 176 S N 1.388 117.104 115.700 0.026 0.000 2.806 176 S HA 0.717 5.186 4.470 -0.002 0.000 0.315 176 S C -0.819 173.812 174.600 0.052 0.000 1.127 176 S CA -0.581 57.640 58.200 0.035 0.000 0.918 176 S CB 2.692 65.905 63.200 0.022 0.000 1.240 176 S HN 0.438 nan 8.310 nan 0.000 0.552 177 V N -0.813 119.153 119.914 0.087 0.000 2.914 177 V HA 0.790 4.909 4.120 -0.002 0.000 0.314 177 V C -1.020 175.109 176.094 0.059 0.000 1.084 177 V CA -0.789 61.575 62.300 0.107 0.000 0.963 177 V CB 1.327 33.279 31.823 0.216 0.000 1.025 177 V HN 1.017 nan 8.190 nan 0.000 0.432 178 C N 6.127 125.435 119.300 0.012 0.000 2.293 178 C HA 0.671 5.130 4.460 -0.002 0.000 0.323 178 C C -0.516 174.440 174.990 -0.056 0.000 1.240 178 C CA -0.773 58.186 59.018 -0.098 0.000 1.497 178 C CB -0.434 27.150 27.740 -0.260 0.000 2.171 178 C HN 0.895 nan 8.230 nan 0.000 0.465 179 F N 6.514 126.350 119.950 -0.191 0.000 2.375 179 F HA 0.372 4.897 4.527 -0.003 0.000 0.362 179 F C 0.293 176.016 175.800 -0.127 0.000 1.129 179 F CA -0.054 57.857 58.000 -0.147 0.000 1.154 179 F CB 0.220 39.058 39.000 -0.270 0.000 1.205 179 F HN 0.642 nan 8.300 nan 0.000 0.513 180 D N 4.206 124.541 120.400 -0.107 0.000 2.274 180 D HA 0.081 4.720 4.640 -0.002 0.000 0.239 180 D C 1.193 177.456 176.300 -0.062 0.000 1.104 180 D CA 0.022 53.965 54.000 -0.095 0.000 0.840 180 D CB 1.805 42.367 40.800 -0.398 0.000 1.100 180 D HN 0.688 nan 8.370 nan 0.000 0.477 181 T N 0.508 115.111 114.554 0.083 0.000 2.788 181 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 181 T C 2.191 176.942 174.700 0.086 0.000 1.044 181 T CA 1.055 63.249 62.100 0.156 0.000 1.139 181 T CB -0.650 68.279 68.868 0.101 0.000 0.867 181 T HN 0.542 nan 8.240 nan 0.000 0.454 182 C N 1.508 120.783 119.300 -0.042 0.000 2.453 182 C HA -0.053 4.406 4.460 -0.002 0.000 0.277 182 C C 2.632 177.754 174.990 0.219 0.000 1.262 182 C CA 1.044 60.080 59.018 0.031 0.000 1.718 182 C CB -1.497 26.151 27.740 -0.153 0.000 2.031 182 C HN 0.725 nan 8.230 nan 0.000 0.480 183 H N 0.459 119.558 119.070 0.048 0.000 2.293 183 H HA -0.125 4.430 4.556 -0.002 0.000 0.300 183 H C 2.574 177.938 175.328 0.060 0.000 1.082 183 H CA 1.902 57.977 56.048 0.045 0.000 1.308 183 H CB -0.368 29.404 29.762 0.017 0.000 1.375 183 H HN 0.676 nan 8.280 nan 0.000 0.495 184 T N -0.873 113.774 114.554 0.154 0.000 2.684 184 T HA -0.300 4.049 4.350 -0.002 0.000 0.267 184 T C 1.940 176.826 174.700 0.309 0.000 1.036 184 T CA 1.755 63.959 62.100 0.174 0.000 1.148 184 T CB -0.787 68.028 68.868 -0.087 0.000 0.863 184 T HN 0.532 nan 8.240 nan 0.000 0.436 185 H N 1.929 121.109 119.070 0.183 0.000 2.265 185 H HA -0.141 4.414 4.556 -0.002 0.000 0.295 185 H C 1.713 177.098 175.328 0.095 0.000 1.084 185 H CA 2.370 58.509 56.048 0.153 0.000 1.261 185 H CB -0.615 29.225 29.762 0.130 0.000 1.360 185 H HN 0.331 nan 8.280 nan 0.000 0.487 186 D N 0.202 120.647 120.400 0.074 0.000 2.263 186 D HA -0.057 4.582 4.640 -0.002 0.000 0.208 186 D C 1.879 178.134 176.300 -0.076 0.000 0.971 186 D CA 1.118 55.093 54.000 -0.042 0.000 0.867 186 D CB -0.212 40.629 40.800 0.068 0.000 0.929 186 D HN 0.495 nan 8.370 nan 0.000 0.492 187 A N -0.992 121.817 122.820 -0.018 0.000 2.218 187 A HA 0.487 4.806 4.320 -0.002 0.000 0.209 187 A C 1.734 179.198 177.584 -0.201 0.000 1.168 187 A CA 0.944 52.941 52.037 -0.066 0.000 0.804 187 A CB 0.099 19.114 19.000 0.026 0.000 0.834 187 A HN 0.244 nan 8.150 nan 0.000 0.482 188 G N -2.565 106.120 108.800 -0.191 0.000 2.175 188 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.182 188 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.182 188 G C -0.173 174.580 174.900 -0.246 0.000 1.003 188 G CA -0.203 44.742 45.100 -0.257 0.000 0.666 188 G HN 0.299 nan 8.290 nan 0.000 0.506 189 Y N 1.176 121.444 120.300 -0.054 0.000 2.319 189 Y HA 0.480 5.029 4.550 -0.002 0.000 0.328 189 Y C 0.617 176.572 175.900 0.093 0.000 1.133 189 Y CA -0.386 57.719 58.100 0.009 0.000 1.265 189 Y CB 1.154 39.637 38.460 0.039 0.000 1.218 189 Y HN 0.085 nan 8.280 nan 0.000 0.508 190 D N 4.257 124.811 120.400 0.255 0.000 2.563 190 D HA 0.061 4.700 4.640 -0.002 0.000 0.222 190 D C 0.849 177.319 176.300 0.283 0.000 1.145 190 D CA -0.171 53.966 54.000 0.227 0.000 1.001 190 D CB -0.363 40.525 40.800 0.147 0.000 1.049 190 D HN 0.602 nan 8.370 nan 0.000 0.515 191 I N -0.625 120.161 120.570 0.360 0.000 3.176 191 I HA -0.068 4.101 4.170 -0.002 0.000 0.275 191 I C 0.960 177.247 176.117 0.284 0.000 1.298 191 I CA 0.046 61.590 61.300 0.407 0.000 1.445 191 I CB 0.067 38.360 38.000 0.488 0.000 1.075 191 I HN 0.028 nan 8.210 nan 0.000 0.482 192 V N 2.983 123.027 119.914 0.216 0.000 2.256 192 V HA -0.127 3.992 4.120 -0.002 0.000 0.240 192 V C 1.765 177.916 176.094 0.095 0.000 1.036 192 V CA 2.086 64.463 62.300 0.129 0.000 1.008 192 V CB -0.731 31.165 31.823 0.121 0.000 0.648 192 V HN 0.626 nan 8.190 nan 0.000 0.453 193 N N 0.243 119.003 118.700 0.099 0.000 2.251 193 N HA 0.090 4.829 4.740 -0.002 0.000 0.217 193 N C 0.175 175.736 175.510 0.085 0.000 1.124 193 N CA 0.177 53.267 53.050 0.068 0.000 0.843 193 N CB 0.330 38.845 38.487 0.047 0.000 1.024 193 N HN 0.428 nan 8.380 nan 0.000 0.501 194 N N 0.049 118.831 118.700 0.138 0.000 2.471 194 N HA 0.032 4.771 4.740 -0.002 0.000 0.264 194 N C -0.026 175.602 175.510 0.196 0.000 1.493 194 N CA -0.511 52.623 53.050 0.141 0.000 0.932 194 N CB -0.499 38.057 38.487 0.114 0.000 1.405 194 N HN 0.012 nan 8.380 nan 0.000 0.505 195 F N 1.043 121.065 119.950 0.120 0.000 2.120 195 F HA -0.131 4.395 4.527 -0.002 0.000 0.300 195 F C 1.465 177.334 175.800 0.114 0.000 1.095 195 F CA 1.796 59.878 58.000 0.136 0.000 1.249 195 F CB 0.177 39.271 39.000 0.156 0.000 0.995 195 F HN 0.062 nan 8.300 nan 0.000 0.480 196 D N 0.272 120.733 120.400 0.102 0.000 2.123 196 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 196 D C 2.522 178.772 176.300 -0.083 0.000 0.992 196 D CA 1.559 55.568 54.000 0.014 0.000 0.833 196 D CB -1.153 39.766 40.800 0.198 0.000 0.954 196 D HN 0.458 nan 8.370 nan 0.000 0.455 197 G N 0.464 109.263 108.800 -0.002 0.000 2.418 197 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 197 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 197 G C 1.830 176.746 174.900 0.027 0.000 1.158 197 G CA 0.734 45.850 45.100 0.025 0.000 0.771 197 G HN 0.261 nan 8.290 nan 0.000 0.545 198 V N 0.421 120.341 119.914 0.010 0.000 2.515 198 V HA -0.077 4.042 4.120 -0.002 0.000 0.250 198 V C 2.634 178.717 176.094 -0.019 0.000 1.058 198 V CA 1.401 63.763 62.300 0.102 0.000 1.064 198 V CB -0.198 31.729 31.823 0.173 0.000 0.675 198 V HN 0.333 nan 8.190 nan 0.000 0.461 199 L N 0.525 121.510 121.223 -0.397 0.000 2.072 199 L HA -0.096 4.243 4.340 -0.002 0.000 0.205 199 L C 2.009 178.788 176.870 -0.152 0.000 1.079 199 L CA 1.984 56.533 54.840 -0.484 0.000 0.752 199 L CB -0.911 40.621 42.059 -0.879 0.000 0.906 199 L HN 0.345 nan 8.230 nan 0.000 0.436 200 N N -0.706 117.941 118.700 -0.089 0.000 2.104 200 N HA -0.277 4.462 4.740 -0.002 0.000 0.190 200 N C 1.740 177.284 175.510 0.056 0.000 1.024 200 N CA 1.464 54.513 53.050 -0.002 0.000 0.853 200 N CB -0.110 38.385 38.487 0.014 0.000 1.008 200 N HN 0.507 nan 8.380 nan 0.000 0.424 201 E N 0.504 120.774 120.200 0.117 0.000 2.031 201 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 201 E C 1.766 178.479 176.600 0.189 0.000 0.994 201 E CA 0.922 57.443 56.400 0.202 0.000 0.800 201 E CB -0.214 29.682 29.700 0.326 0.000 0.752 201 E HN 0.346 nan 8.360 nan 0.000 0.447 202 F N 1.640 121.546 119.950 -0.073 0.000 2.087 202 F HA -0.280 4.245 4.527 -0.002 0.000 0.299 202 F C 2.017 177.673 175.800 -0.241 0.000 1.100 202 F CA 2.283 60.002 58.000 -0.468 0.000 1.226 202 F CB -0.308 38.269 39.000 -0.704 0.000 0.983 202 F HN 0.149 nan 8.300 nan 0.000 0.479 203 D N 0.102 120.558 120.400 0.094 0.000 2.117 203 D HA -0.219 4.420 4.640 -0.002 0.000 0.197 203 D C 2.115 178.387 176.300 -0.046 0.000 0.987 203 D CA 1.337 55.355 54.000 0.031 0.000 0.829 203 D CB -0.192 40.631 40.800 0.039 0.000 0.961 203 D HN 0.149 nan 8.370 nan 0.000 0.460 204 K N -0.093 120.295 120.400 -0.020 0.000 2.057 204 K HA -0.017 4.302 4.320 -0.002 0.000 0.206 204 K C 1.900 178.472 176.600 -0.046 0.000 1.050 204 K CA 0.901 57.178 56.287 -0.016 0.000 0.935 204 K CB -0.190 32.324 32.500 0.022 0.000 0.715 204 K HN 0.143 nan 8.250 nan 0.000 0.439 205 I N -0.391 120.136 120.570 -0.071 0.000 2.429 205 I HA -0.089 4.080 4.170 -0.002 0.000 0.247 205 I C 1.950 177.951 176.117 -0.194 0.000 1.099 205 I CA 0.863 62.117 61.300 -0.076 0.000 1.422 205 I CB -0.478 37.541 38.000 0.032 0.000 1.112 205 I HN -0.056 nan 8.210 nan 0.000 0.430 206 V N -0.180 119.474 119.914 -0.434 0.000 3.212 206 V HA 0.418 4.537 4.120 -0.002 0.000 0.244 206 V C 0.759 176.609 176.094 -0.406 0.000 1.151 206 V CA 0.697 62.663 62.300 -0.556 0.000 1.119 206 V CB 0.121 31.245 31.823 -1.164 0.000 0.838 206 V HN 0.595 nan 8.190 nan 0.000 0.470 207 G N 0.272 108.865 108.800 -0.346 0.000 3.421 207 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.686 207 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.686 207 G C 0.163 175.091 174.900 0.046 0.000 1.056 207 G CA -0.023 45.011 45.100 -0.111 0.000 0.891 207 G HN 0.191 nan 8.290 nan 0.000 0.514 208 I N 0.852 121.502 120.570 0.134 0.000 2.567 208 I HA -0.097 4.072 4.170 -0.002 0.000 0.257 208 I C 1.913 178.103 176.117 0.122 0.000 1.184 208 I CA 1.439 62.861 61.300 0.203 0.000 1.451 208 I CB 0.080 38.121 38.000 0.069 0.000 1.089 208 I HN 0.579 nan 8.210 nan 0.000 0.441 209 D N 0.853 121.297 120.400 0.073 0.000 2.309 209 D HA -0.131 4.508 4.640 -0.002 0.000 0.212 209 D C 2.031 178.363 176.300 0.054 0.000 0.968 209 D CA 0.799 54.825 54.000 0.043 0.000 0.882 209 D CB -0.036 40.776 40.800 0.021 0.000 0.918 209 D HN 0.451 nan 8.370 nan 0.000 0.503 210 R N -0.239 120.320 120.500 0.098 0.000 2.246 210 R HA 0.064 4.403 4.340 -0.002 0.000 0.199 210 R C 0.551 176.937 176.300 0.143 0.000 0.984 210 R CA -0.326 55.835 56.100 0.102 0.000 1.015 210 R CB 0.112 30.456 30.300 0.072 0.000 0.930 210 R HN 0.041 nan 8.270 nan 0.000 0.475 211 L N 2.824 124.151 121.223 0.174 0.000 2.617 211 L HA -0.008 4.331 4.340 -0.002 0.000 0.282 211 L C 0.232 177.087 176.870 -0.026 0.000 1.174 211 L CA 0.922 55.769 54.840 0.011 0.000 1.016 211 L CB 0.065 41.957 42.059 -0.279 0.000 1.337 211 L HN 0.113 nan 8.230 nan 0.000 0.460 212 Q N 2.643 122.439 119.800 -0.006 0.000 2.217 212 Q HA 0.323 4.662 4.340 -0.002 0.000 0.217 212 Q C -0.636 175.348 176.000 -0.026 0.000 0.844 212 Q CA -0.011 55.783 55.803 -0.015 0.000 0.957 212 Q CB 1.319 30.055 28.738 -0.003 0.000 1.127 212 Q HN 0.499 nan 8.270 nan 0.000 0.503 213 V N 0.997 120.887 119.914 -0.040 0.000 2.888 213 V HA 0.423 4.542 4.120 -0.002 0.000 0.309 213 V C -1.023 175.036 176.094 -0.059 0.000 1.114 213 V CA -0.719 61.555 62.300 -0.043 0.000 0.940 213 V CB 2.491 34.282 31.823 -0.053 0.000 1.021 213 V HN 0.092 nan 8.190 nan 0.000 0.426 214 L N 3.554 124.773 121.223 -0.006 0.000 2.325 214 L HA 0.572 4.911 4.340 -0.002 0.000 0.281 214 L C -0.616 176.359 176.870 0.176 0.000 1.004 214 L CA -0.376 54.476 54.840 0.021 0.000 0.823 214 L CB 1.456 43.485 42.059 -0.050 0.000 1.236 214 L HN 0.691 nan 8.230 nan 0.000 0.415 215 H N 4.901 123.997 119.070 0.044 0.000 2.519 215 H HA 0.390 4.945 4.556 -0.002 0.000 0.316 215 H C -0.526 174.795 175.328 -0.012 0.000 1.065 215 H CA -0.974 55.088 56.048 0.023 0.000 1.264 215 H CB 1.759 31.528 29.762 0.013 0.000 1.413 215 H HN 0.294 nan 8.280 nan 0.000 0.465 216 I N 4.378 125.006 120.570 0.098 0.000 2.347 216 I HA 0.171 4.340 4.170 -0.002 0.000 0.283 216 I C -0.284 175.841 176.117 0.015 0.000 1.058 216 I CA -0.398 60.918 61.300 0.025 0.000 1.202 216 I CB -0.136 37.863 38.000 -0.002 0.000 1.386 216 I HN 0.593 nan 8.210 nan 0.000 0.475 217 N N 4.073 122.741 118.700 -0.053 0.000 2.258 217 N HA 0.310 5.048 4.740 -0.002 0.000 0.299 217 N C -0.542 174.928 175.510 -0.067 0.000 1.047 217 N CA -0.572 52.419 53.050 -0.099 0.000 0.814 217 N CB 2.561 40.772 38.487 -0.460 0.000 1.413 217 N HN 0.393 nan 8.380 nan 0.000 0.478 218 D N -0.156 120.250 120.400 0.010 0.000 2.433 218 D HA 0.277 4.915 4.640 -0.002 0.000 0.255 218 D C -0.528 175.787 176.300 0.024 0.000 1.226 218 D CA 0.104 54.111 54.000 0.013 0.000 1.015 218 D CB 1.225 42.070 40.800 0.075 0.000 1.091 218 D HN 0.305 nan 8.370 nan 0.000 0.527 219 S N -0.449 115.273 115.700 0.037 0.000 2.542 219 S HA 0.297 4.766 4.470 -0.002 0.000 0.293 219 S C 0.491 175.200 174.600 0.181 0.000 1.089 219 S CA -0.676 57.587 58.200 0.104 0.000 0.961 219 S CB 1.312 64.584 63.200 0.119 0.000 1.062 219 S HN 0.348 nan 8.310 nan 0.000 0.483 220 K N 1.875 122.377 120.400 0.170 0.000 2.418 220 K HA 0.125 4.444 4.320 -0.002 0.000 0.195 220 K C -0.128 176.507 176.600 0.060 0.000 1.035 220 K CA 0.582 56.976 56.287 0.179 0.000 1.003 220 K CB -0.051 32.527 32.500 0.129 0.000 0.793 220 K HN 0.530 nan 8.250 nan 0.000 0.494 221 N N -0.687 117.953 118.700 -0.100 0.000 2.380 221 N HA 0.155 4.894 4.740 -0.002 0.000 0.290 221 N C -0.905 174.323 175.510 -0.470 0.000 1.236 221 N CA -0.774 52.053 53.050 -0.371 0.000 0.780 221 N CB 2.051 40.463 38.487 -0.126 0.000 1.438 221 N HN -0.207 nan 8.380 nan 0.000 0.491 222 V N -1.126 118.493 119.914 -0.491 0.000 3.287 222 V HA 0.197 4.316 4.120 -0.002 0.000 0.306 222 V C 0.822 176.782 176.094 -0.223 0.000 1.103 222 V CA -0.557 61.635 62.300 -0.180 0.000 1.159 222 V CB 0.394 32.176 31.823 -0.069 0.000 1.036 222 V HN 0.673 nan 8.190 nan 0.000 0.487 223 R N 1.661 121.981 120.500 -0.299 0.000 2.638 223 R HA 0.320 4.659 4.340 -0.002 0.000 0.268 223 R C 1.337 177.448 176.300 -0.316 0.000 1.006 223 R CA 1.113 56.847 56.100 -0.611 0.000 1.088 223 R CB -0.206 29.925 30.300 -0.281 0.000 0.950 223 R HN 1.848 nan 8.270 nan 0.000 0.419 224 G N 2.100 110.716 108.800 -0.307 0.000 2.184 224 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.264 224 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.264 224 G C 0.759 175.572 174.900 -0.144 0.000 0.975 224 G CA 0.576 45.562 45.100 -0.190 0.000 0.642 224 G HN 0.822 nan 8.290 nan 0.000 0.536 225 A N 0.237 122.969 122.820 -0.147 0.000 2.015 225 A HA 0.460 4.778 4.320 -0.002 0.000 0.219 225 A C 2.756 180.295 177.584 -0.074 0.000 1.163 225 A CA 2.012 53.990 52.037 -0.098 0.000 0.646 225 A CB -0.720 18.224 19.000 -0.095 0.000 0.806 225 A HN 2.486 nan 8.150 nan 0.000 0.448 226 G N -0.677 108.080 108.800 -0.072 0.000 2.295 226 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.287 226 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.287 226 G C 0.579 175.446 174.900 -0.054 0.000 1.055 226 G CA 0.909 45.971 45.100 -0.063 0.000 0.922 226 G HN 0.591 nan 8.290 nan 0.000 0.503 227 K N -0.532 119.850 120.400 -0.030 0.000 2.380 227 K HA 0.139 4.458 4.320 -0.002 0.000 0.198 227 K C 0.930 177.532 176.600 0.002 0.000 1.070 227 K CA 0.083 56.359 56.287 -0.020 0.000 1.040 227 K CB 0.515 33.008 32.500 -0.012 0.000 0.903 227 K HN 0.250 nan 8.250 nan 0.000 0.549 228 D N 2.360 122.782 120.400 0.038 0.000 2.740 228 D HA -0.196 4.443 4.640 -0.002 0.000 0.231 228 D C -1.015 175.382 176.300 0.162 0.000 1.194 228 D CA 0.776 54.844 54.000 0.114 0.000 0.673 228 D CB -0.676 40.102 40.800 -0.037 0.000 0.995 228 D HN 0.143 nan 8.370 nan 0.000 0.411 229 R N 1.187 121.794 120.500 0.180 0.000 2.275 229 R HA 0.281 4.620 4.340 -0.002 0.000 0.326 229 R C 0.088 176.554 176.300 0.277 0.000 0.973 229 R CA -0.596 55.611 56.100 0.178 0.000 0.854 229 R CB 0.919 31.274 30.300 0.091 0.000 1.156 229 R HN 0.368 nan 8.270 nan 0.000 0.487 230 H N 1.115 120.242 119.070 0.095 0.000 2.690 230 H HA 0.074 4.628 4.556 -0.002 0.000 0.365 230 H C -0.051 175.339 175.328 0.103 0.000 1.142 230 H CA -0.038 56.074 56.048 0.108 0.000 1.417 230 H CB 1.564 31.389 29.762 0.106 0.000 1.446 230 H HN 0.409 nan 8.280 nan 0.000 0.599 231 E N 1.302 121.634 120.200 0.220 0.000 2.369 231 E HA 0.158 4.507 4.350 -0.002 0.000 0.270 231 E C -0.889 175.826 176.600 0.191 0.000 0.909 231 E CA -0.884 55.627 56.400 0.186 0.000 0.775 231 E CB 1.102 30.913 29.700 0.184 0.000 1.270 231 E HN 0.497 nan 8.360 nan 0.000 0.445 232 N N 2.081 120.896 118.700 0.191 0.000 2.441 232 N HA 0.055 4.794 4.740 -0.002 0.000 0.251 232 N C -0.045 175.699 175.510 0.391 0.000 1.242 232 N CA 0.070 53.263 53.050 0.239 0.000 0.898 232 N CB 0.365 38.924 38.487 0.121 0.000 1.100 232 N HN 0.437 nan 8.380 nan 0.000 0.443 233 I N 1.392 122.173 120.570 0.351 0.000 2.664 233 I HA -0.041 4.128 4.170 -0.002 0.000 0.284 233 I C 1.704 178.022 176.117 0.335 0.000 1.154 233 I CA 0.855 62.333 61.300 0.297 0.000 1.402 233 I CB -0.796 37.373 38.000 0.281 0.000 1.395 233 I HN 0.850 nan 8.210 nan 0.000 0.545 234 G N 5.956 114.831 108.800 0.125 0.000 2.234 234 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.235 234 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.235 234 G C 0.483 175.111 174.900 -0.453 0.000 0.997 234 G CA -0.195 44.767 45.100 -0.230 0.000 0.623 234 G HN 0.491 nan 8.290 nan 0.000 0.514 235 F N 2.131 122.126 119.950 0.074 0.000 2.693 235 F HA 0.511 5.037 4.527 -0.002 0.000 0.303 235 F C 1.847 177.661 175.800 0.024 0.000 1.097 235 F CA 0.283 58.330 58.000 0.079 0.000 1.330 235 F CB 0.544 39.629 39.000 0.141 0.000 1.067 235 F HN 0.414 nan 8.300 nan 0.000 0.565 236 G N -1.400 107.477 108.800 0.128 0.000 2.828 236 G HA2 0.164 4.123 3.960 -0.002 0.000 0.244 236 G HA3 0.164 4.123 3.960 -0.002 0.000 0.244 236 G C 0.480 175.374 174.900 -0.009 0.000 1.365 236 G CA -0.327 44.840 45.100 0.112 0.000 1.041 236 G HN 0.242 nan 8.290 nan 0.000 0.560 237 H N -0.922 118.126 119.070 -0.036 0.000 2.535 237 H HA 0.096 4.651 4.556 -0.002 0.000 0.273 237 H C 2.232 177.458 175.328 -0.171 0.000 0.983 237 H CA 0.589 56.610 56.048 -0.046 0.000 1.238 237 H CB 0.571 30.385 29.762 0.088 0.000 1.412 237 H HN 0.220 nan 8.280 nan 0.000 0.562 238 I N 0.033 120.493 120.570 -0.184 0.000 2.339 238 I HA 0.047 4.215 4.170 -0.002 0.000 0.245 238 I C 1.188 177.236 176.117 -0.115 0.000 1.096 238 I CA 0.684 61.860 61.300 -0.205 0.000 1.408 238 I CB 0.015 37.876 38.000 -0.232 0.000 1.092 238 I HN 0.228 nan 8.210 nan 0.000 0.423 239 G N -0.208 108.517 108.800 -0.125 0.000 2.730 239 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.686 239 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.686 239 G C -0.056 174.766 174.900 -0.130 0.000 1.343 239 G CA 0.122 45.118 45.100 -0.174 0.000 0.826 239 G HN 0.261 nan 8.290 nan 0.000 0.582 240 Y N 0.903 121.006 120.300 -0.327 0.000 2.200 240 Y HA -0.071 4.478 4.550 -0.002 0.000 0.290 240 Y C 2.880 178.749 175.900 -0.051 0.000 1.137 240 Y CA 2.704 60.693 58.100 -0.186 0.000 1.163 240 Y CB -0.098 38.210 38.460 -0.254 0.000 0.988 240 Y HN 0.732 nan 8.280 nan 0.000 0.518 241 K N 0.142 120.525 120.400 -0.029 0.000 2.032 241 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 241 K C 2.170 178.743 176.600 -0.046 0.000 1.048 241 K CA 1.519 57.779 56.287 -0.043 0.000 0.927 241 K CB -0.428 32.061 32.500 -0.019 0.000 0.712 241 K HN 0.382 nan 8.250 nan 0.000 0.441 242 A N 0.871 123.658 122.820 -0.055 0.000 1.897 242 A HA -0.038 4.281 4.320 -0.002 0.000 0.215 242 A C 2.107 179.645 177.584 -0.078 0.000 1.181 242 A CA 1.037 53.057 52.037 -0.028 0.000 0.620 242 A CB -0.484 18.504 19.000 -0.020 0.000 0.821 242 A HN 0.311 nan 8.150 nan 0.000 0.443 243 L N -1.481 119.664 121.223 -0.131 0.000 2.093 243 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 243 L C 2.575 179.314 176.870 -0.218 0.000 1.085 243 L CA 1.733 56.468 54.840 -0.174 0.000 0.755 243 L CB -0.593 41.385 42.059 -0.134 0.000 0.904 243 L HN 0.686 nan 8.230 nan 0.000 0.435 244 H N -1.142 117.695 119.070 -0.389 0.000 2.353 244 H HA -0.256 4.299 4.556 -0.002 0.000 0.300 244 H C 2.366 177.644 175.328 -0.083 0.000 1.090 244 H CA 2.065 57.916 56.048 -0.328 0.000 1.327 244 H CB 0.062 29.481 29.762 -0.573 0.000 1.383 244 H HN 0.337 nan 8.280 nan 0.000 0.508 245 H N -0.286 118.773 119.070 -0.019 0.000 2.387 245 H HA -0.074 4.481 4.556 -0.002 0.000 0.299 245 H C 2.075 177.299 175.328 -0.173 0.000 1.090 245 H CA 2.036 58.074 56.048 -0.017 0.000 1.332 245 H CB -0.203 29.563 29.762 0.007 0.000 1.386 245 H HN 0.450 nan 8.280 nan 0.000 0.516 246 I N -0.874 119.456 120.570 -0.399 0.000 2.202 246 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 246 I C 2.284 178.127 176.117 -0.456 0.000 1.091 246 I CA 0.896 61.792 61.300 -0.673 0.000 1.368 246 I CB -0.221 37.297 38.000 -0.805 0.000 1.058 246 I HN 0.138 nan 8.210 nan 0.000 0.410 247 V N 0.485 120.138 119.914 -0.436 0.000 2.282 247 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 247 V C 1.921 177.648 176.094 -0.611 0.000 1.057 247 V CA 1.853 63.843 62.300 -0.517 0.000 1.032 247 V CB -0.869 30.579 31.823 -0.626 0.000 0.645 247 V HN 0.473 nan 8.190 nan 0.000 0.447 248 H N -1.756 117.092 119.070 -0.369 0.000 2.538 248 H HA 0.168 4.723 4.556 -0.002 0.000 0.286 248 H C 0.551 175.715 175.328 -0.273 0.000 1.035 248 H CA -0.219 55.642 56.048 -0.312 0.000 1.169 248 H CB -0.530 29.009 29.762 -0.371 0.000 1.417 248 H HN 0.549 nan 8.280 nan 0.000 0.567 249 H N 3.308 122.194 119.070 -0.306 0.000 3.001 249 H HA -0.016 4.539 4.556 -0.002 0.000 0.334 249 H C -1.090 174.140 175.328 -0.162 0.000 1.034 249 H CA -1.140 54.737 56.048 -0.285 0.000 1.420 249 H CB 1.243 30.849 29.762 -0.260 0.000 1.405 249 H HN 0.079 nan 8.280 nan 0.000 0.593 250 P HA -0.171 nan 4.420 nan 0.000 0.217 250 P C 0.607 177.903 177.300 -0.006 0.000 1.150 250 P CA 1.371 64.371 63.100 -0.167 0.000 0.832 250 P CB 0.283 31.864 31.700 -0.198 0.000 0.787 251 Q N -0.624 119.288 119.800 0.187 0.000 2.488 251 Q HA 0.046 4.385 4.340 -0.002 0.000 0.211 251 Q C 1.441 177.499 176.000 0.097 0.000 0.967 251 Q CA 0.659 56.574 55.803 0.186 0.000 0.926 251 Q CB -0.229 28.636 28.738 0.212 0.000 0.992 251 Q HN 0.369 nan 8.270 nan 0.000 0.506 252 L N -0.006 121.265 121.223 0.079 0.000 3.014 252 L HA 0.132 4.471 4.340 -0.002 0.000 0.263 252 L C 1.726 178.546 176.870 -0.084 0.000 1.207 252 L CA -0.009 54.809 54.840 -0.036 0.000 1.017 252 L CB 0.049 42.050 42.059 -0.096 0.000 1.360 252 L HN 0.169 nan 8.230 nan 0.000 0.560 253 T N -3.856 110.619 114.554 -0.131 0.000 2.759 253 T HA -0.237 4.112 4.350 -0.002 0.000 0.269 253 T C 1.453 175.994 174.700 -0.264 0.000 1.042 253 T CA 1.498 63.452 62.100 -0.244 0.000 1.140 253 T CB -0.430 68.220 68.868 -0.363 0.000 0.864 253 T HN 0.426 nan 8.240 nan 0.000 0.455 254 H N 0.418 119.466 119.070 -0.037 0.000 2.547 254 H HA 0.486 5.041 4.556 -0.001 0.000 0.266 254 H C 0.893 176.194 175.328 -0.044 0.000 0.988 254 H CA 0.105 56.132 56.048 -0.036 0.000 1.147 254 H CB 0.216 29.961 29.762 -0.028 0.000 1.365 254 H HN 0.367 nan 8.280 nan 0.000 0.589 255 V N 1.960 121.887 119.914 0.022 0.000 2.465 255 V HA 0.322 4.440 4.120 -0.002 0.000 0.279 255 V C -2.545 173.529 176.094 -0.033 0.000 1.045 255 V CA -2.603 59.690 62.300 -0.012 0.000 0.938 255 V CB 1.628 33.425 31.823 -0.044 0.000 0.986 255 V HN -0.056 nan 8.190 nan 0.000 0.467 256 P HA 0.292 nan 4.420 nan 0.000 0.271 256 P C -1.276 176.023 177.300 -0.003 0.000 1.226 256 P CA -0.153 62.938 63.100 -0.014 0.000 0.765 256 P CB 0.571 32.266 31.700 -0.009 0.000 0.835 257 K N 3.734 124.127 120.400 -0.011 0.000 2.240 257 K HA 0.459 4.778 4.320 -0.002 0.000 0.271 257 K C -0.128 176.496 176.600 0.040 0.000 1.018 257 K CA -0.318 55.968 56.287 -0.001 0.000 0.874 257 K CB 0.674 33.135 32.500 -0.065 0.000 1.098 257 K HN 0.358 nan 8.250 nan 0.000 0.458 258 I N 4.896 125.522 120.570 0.095 0.000 2.355 258 I HA 0.268 4.436 4.170 -0.002 0.000 0.288 258 I C -0.189 175.938 176.117 0.017 0.000 0.999 258 I CA -0.782 60.552 61.300 0.057 0.000 1.163 258 I CB 0.944 38.979 38.000 0.059 0.000 1.316 258 I HN 0.445 nan 8.210 nan 0.000 0.454 259 L N 6.538 127.765 121.223 0.008 0.000 2.367 259 L HA 0.238 4.577 4.340 -0.002 0.000 0.275 259 L C 0.723 177.616 176.870 0.038 0.000 1.129 259 L CA 0.025 54.902 54.840 0.062 0.000 0.839 259 L CB 0.393 42.554 42.059 0.170 0.000 1.133 259 L HN 0.575 nan 8.230 nan 0.000 0.453 260 E N 1.541 121.838 120.200 0.162 0.000 3.167 260 E HA 0.118 4.466 4.350 -0.002 0.000 0.210 260 E C -0.294 176.585 176.600 0.465 0.000 1.004 260 E CA -0.275 56.282 56.400 0.263 0.000 1.256 260 E CB 0.573 30.405 29.700 0.220 0.000 1.193 260 E HN 0.697 nan 8.360 nan 0.000 0.448 261 T N -0.226 114.634 114.554 0.511 0.000 2.868 261 T HA 0.307 4.655 4.350 -0.002 0.000 0.292 261 T C -2.231 172.654 174.700 0.308 0.000 1.028 261 T CA -1.761 60.567 62.100 0.380 0.000 1.059 261 T CB 0.868 69.904 68.868 0.280 0.000 0.991 261 T HN -0.109 nan 8.240 nan 0.000 0.531 262 P HA 0.242 nan 4.420 nan 0.000 0.284 262 P C -0.624 176.753 177.300 0.129 0.000 1.253 262 P CA -0.683 62.509 63.100 0.154 0.000 0.800 262 P CB 0.260 32.021 31.700 0.102 0.000 0.961 263 Y N 0.713 120.954 120.300 -0.098 0.000 2.546 263 Y HA 0.124 4.673 4.550 -0.002 0.000 0.351 263 Y C 1.041 176.874 175.900 -0.113 0.000 1.266 263 Y CA 0.156 58.172 58.100 -0.140 0.000 1.487 263 Y CB 0.096 38.509 38.460 -0.078 0.000 1.365 263 Y HN 0.072 nan 8.280 nan 0.000 0.642 264 V N -0.142 119.761 119.914 -0.019 0.000 2.680 264 V HA 0.819 4.938 4.120 -0.002 0.000 0.309 264 V C 0.057 176.130 176.094 -0.036 0.000 1.052 264 V CA -0.496 61.767 62.300 -0.062 0.000 0.908 264 V CB 1.681 33.420 31.823 -0.140 0.000 1.001 264 V HN 0.880 nan 8.190 nan 0.000 0.431 265 G N 2.963 111.743 108.800 -0.034 0.000 2.409 265 G HA2 0.161 4.120 3.960 -0.002 0.000 0.231 265 G HA3 0.161 4.120 3.960 -0.002 0.000 0.231 265 G C -0.678 174.213 174.900 -0.014 0.000 3.185 265 G CA -0.567 44.520 45.100 -0.022 0.000 0.941 265 G HN 0.931 nan 8.290 nan 0.000 0.556 266 E N 0.764 120.950 120.200 -0.024 0.000 2.398 266 E HA 0.468 4.816 4.350 -0.002 0.000 0.263 266 E C 0.600 177.192 176.600 -0.013 0.000 1.046 266 E CA 0.116 56.506 56.400 -0.017 0.000 0.908 266 E CB 1.263 30.951 29.700 -0.019 0.000 0.963 266 E HN 0.361 nan 8.360 nan 0.000 0.431 267 D N 0.774 121.169 120.400 -0.008 0.000 2.516 267 D HA 0.046 4.684 4.640 -0.002 0.000 0.241 267 D C 0.312 176.610 176.300 -0.003 0.000 1.246 267 D CA -0.323 53.674 54.000 -0.005 0.000 0.808 267 D CB 0.201 40.998 40.800 -0.005 0.000 1.147 267 D HN 0.248 nan 8.370 nan 0.000 0.527 268 K N 0.616 121.014 120.400 -0.002 0.000 2.450 268 K HA 0.264 4.582 4.320 -0.002 0.000 0.206 268 K C 0.421 177.021 176.600 0.001 0.000 1.148 268 K CA 0.119 56.406 56.287 -0.001 0.000 1.014 268 K CB 1.809 34.308 32.500 -0.002 0.000 0.966 268 K HN 0.066 nan 8.250 nan 0.000 0.566 269 K N 1.311 121.712 120.400 0.001 0.000 2.185 269 K HA 0.220 4.538 4.320 -0.002 0.000 0.240 269 K C -0.721 175.884 176.600 0.008 0.000 0.983 269 K CA -0.635 55.656 56.287 0.005 0.000 0.873 269 K CB 0.973 33.475 32.500 0.003 0.000 1.118 269 K HN -0.046 nan 8.250 nan 0.000 0.441 270 D N 1.742 122.154 120.400 0.020 0.000 3.439 270 D HA -0.116 4.523 4.640 -0.002 0.000 0.218 270 D C -1.557 174.764 176.300 0.035 0.000 1.022 270 D CA 0.369 54.388 54.000 0.032 0.000 0.994 270 D CB -0.243 40.570 40.800 0.022 0.000 0.858 270 D HN 0.563 nan 8.370 nan 0.000 0.403 271 K N 1.720 122.151 120.400 0.052 0.000 1.999 271 K HA 0.141 4.460 4.320 -0.002 0.000 0.389 271 K C -1.998 174.693 176.600 0.152 0.000 1.811 271 K CA -0.384 55.965 56.287 0.102 0.000 1.124 271 K CB 0.190 32.764 32.500 0.125 0.000 1.383 271 K HN 0.075 nan 8.250 nan 0.000 0.445 272 K N 3.941 124.340 120.400 -0.000 0.000 2.182 272 K HA 0.551 4.870 4.320 -0.002 0.000 0.262 272 K C -2.588 173.648 176.600 -0.606 0.000 0.957 272 K CA -2.227 53.946 56.287 -0.190 0.000 0.842 272 K CB 1.401 33.815 32.500 -0.143 0.000 1.099 272 K HN 0.241 nan 8.250 nan 0.000 0.438 273 P HA 0.092 nan 4.420 nan 0.000 0.271 273 P C -2.300 174.448 177.300 -0.920 0.000 1.220 273 P CA -1.260 60.981 63.100 -1.431 0.000 0.768 273 P CB 0.870 31.986 31.700 -0.973 0.000 0.848 274 P HA -0.020 nan 4.420 nan 0.000 0.251 274 P C 0.962 177.975 177.300 -0.479 0.000 1.223 274 P CA 0.620 63.364 63.100 -0.593 0.000 0.796 274 P CB 0.016 31.451 31.700 -0.443 0.000 1.068 275 Y N 1.242 121.292 120.300 -0.417 0.000 2.114 275 Y HA -0.154 4.395 4.550 -0.001 0.000 0.284 275 Y C 2.882 178.646 175.900 -0.227 0.000 1.143 275 Y CA 1.158 59.038 58.100 -0.368 0.000 1.135 275 Y CB -0.828 37.259 38.460 -0.621 0.000 0.980 275 Y HN -0.122 nan 8.280 nan 0.000 0.499 276 K N 0.852 121.171 120.400 -0.135 0.000 2.034 276 K HA -0.242 4.077 4.320 -0.002 0.000 0.214 276 K C 1.909 178.539 176.600 0.050 0.000 1.051 276 K CA 1.964 58.289 56.287 0.064 0.000 0.931 276 K CB -0.471 32.104 32.500 0.125 0.000 0.715 276 K HN 0.309 nan 8.250 nan 0.000 0.446 277 L N 0.428 121.650 121.223 -0.000 0.000 2.109 277 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 277 L C 2.395 179.304 176.870 0.064 0.000 1.086 277 L CA 1.136 55.989 54.840 0.022 0.000 0.760 277 L CB -0.256 41.797 42.059 -0.011 0.000 0.910 277 L HN 0.291 nan 8.230 nan 0.000 0.437 278 E N 0.313 120.554 120.200 0.069 0.000 2.051 278 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 278 E C 2.268 178.963 176.600 0.159 0.000 0.991 278 E CA 1.331 57.814 56.400 0.139 0.000 0.799 278 E CB -0.090 29.695 29.700 0.142 0.000 0.748 278 E HN 0.425 nan 8.360 nan 0.000 0.449 279 I N 1.311 121.961 120.570 0.134 0.000 2.163 279 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 279 I C 2.719 178.916 176.117 0.134 0.000 1.085 279 I CA 1.623 63.000 61.300 0.129 0.000 1.347 279 I CB -0.340 37.736 38.000 0.126 0.000 1.044 279 I HN 0.211 nan 8.210 nan 0.000 0.408 280 E N 1.330 121.603 120.200 0.121 0.000 2.107 280 E HA -0.283 4.066 4.350 -0.002 0.000 0.191 280 E C 2.323 179.006 176.600 0.137 0.000 0.982 280 E CA 1.105 57.573 56.400 0.113 0.000 0.809 280 E CB -0.283 29.467 29.700 0.084 0.000 0.756 280 E HN 0.509 nan 8.360 nan 0.000 0.459 281 M N 0.592 120.282 119.600 0.150 0.000 2.159 281 M HA -0.112 4.367 4.480 -0.002 0.000 0.263 281 M C 1.879 178.388 176.300 0.349 0.000 1.063 281 M CA 1.383 56.789 55.300 0.178 0.000 1.110 281 M CB 0.046 32.739 32.600 0.156 0.000 1.374 281 M HN 0.219 nan 8.290 nan 0.000 0.411 282 L N -0.081 121.367 121.223 0.375 0.000 2.240 282 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 282 L C 2.339 179.472 176.870 0.439 0.000 1.106 282 L CA 0.963 56.068 54.840 0.441 0.000 0.793 282 L CB -0.365 41.821 42.059 0.211 0.000 0.927 282 L HN 0.278 nan 8.230 nan 0.000 0.446 283 K N 0.115 120.692 120.400 0.295 0.000 2.057 283 K HA -0.118 4.200 4.320 -0.002 0.000 0.206 283 K C 1.693 178.419 176.600 0.209 0.000 1.050 283 K CA 1.545 57.984 56.287 0.252 0.000 0.935 283 K CB -0.185 32.412 32.500 0.162 0.000 0.715 283 K HN 0.400 nan 8.250 nan 0.000 0.439 284 N N -0.326 118.493 118.700 0.198 0.000 2.453 284 N HA -0.090 4.649 4.740 -0.002 0.000 0.183 284 N C 0.916 176.521 175.510 0.158 0.000 1.041 284 N CA 0.475 53.607 53.050 0.137 0.000 0.900 284 N CB 0.158 38.698 38.487 0.089 0.000 0.961 284 N HN 0.352 nan 8.380 nan 0.000 0.443 285 G N 0.574 109.566 108.800 0.320 0.000 2.168 285 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.263 285 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.263 285 G C 0.143 175.132 174.900 0.149 0.000 0.977 285 G CA 0.860 46.127 45.100 0.277 0.000 0.659 285 G HN 0.406 nan 8.290 nan 0.000 0.533 286 T N -0.733 113.854 114.554 0.055 0.000 2.916 286 T HA 0.551 4.899 4.350 -0.002 0.000 0.298 286 T C -0.377 174.018 174.700 -0.509 0.000 1.031 286 T CA -0.541 61.458 62.100 -0.169 0.000 0.993 286 T CB 0.950 69.759 68.868 -0.098 0.000 1.045 286 T HN 0.741 nan 8.240 nan 0.000 0.454 287 F N 4.118 123.556 119.950 -0.854 0.000 2.543 287 F HA 0.337 4.862 4.527 -0.002 0.000 0.375 287 F C 0.414 175.954 175.800 -0.433 0.000 1.075 287 F CA -0.311 57.155 58.000 -0.890 0.000 1.225 287 F CB 0.558 39.168 39.000 -0.650 0.000 1.099 287 F HN 0.450 nan 8.300 nan 0.000 0.561 288 D N 5.584 125.414 120.400 -0.951 0.000 2.485 288 D HA 0.076 4.715 4.640 -0.002 0.000 0.229 288 D C 0.969 176.683 176.300 -0.977 0.000 1.101 288 D CA -0.145 53.428 54.000 -0.711 0.000 0.906 288 D CB 0.879 41.487 40.800 -0.320 0.000 1.019 288 D HN 0.758 nan 8.370 nan 0.000 0.516 289 E N 1.978 121.541 120.200 -1.061 0.000 2.208 289 E HA -0.179 4.170 4.350 -0.002 0.000 0.202 289 E C 1.623 178.137 176.600 -0.144 0.000 1.014 289 E CA 1.730 57.737 56.400 -0.655 0.000 0.819 289 E CB -0.005 29.524 29.700 -0.284 0.000 0.735 289 E HN 0.532 nan 8.360 nan 0.000 0.469 290 G N -0.825 107.893 108.800 -0.137 0.000 3.371 290 G HA2 0.023 3.981 3.960 -0.002 0.000 0.248 290 G HA3 0.023 3.981 3.960 -0.002 0.000 0.248 290 G C 1.004 175.896 174.900 -0.014 0.000 1.161 290 G CA -0.154 44.925 45.100 -0.036 0.000 0.796 290 G HN 0.201 nan 8.290 nan 0.000 0.539 291 L N 0.397 121.649 121.223 0.048 0.000 2.079 291 L HA 0.029 4.368 4.340 -0.002 0.000 0.210 291 L C 2.642 179.497 176.870 -0.025 0.000 1.081 291 L CA 1.506 56.380 54.840 0.055 0.000 0.752 291 L CB -0.150 42.023 42.059 0.190 0.000 0.896 291 L HN 0.233 nan 8.230 nan 0.000 0.433 292 L N -1.014 120.134 121.223 -0.125 0.000 2.046 292 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 292 L C 2.497 179.282 176.870 -0.143 0.000 1.077 292 L CA 1.015 55.703 54.840 -0.254 0.000 0.747 292 L CB -0.807 40.980 42.059 -0.453 0.000 0.896 292 L HN 0.297 nan 8.230 nan 0.000 0.432 293 E N 0.591 120.734 120.200 -0.094 0.000 2.152 293 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 293 E C 2.054 178.619 176.600 -0.058 0.000 0.983 293 E CA 0.865 57.225 56.400 -0.067 0.000 0.818 293 E CB -0.103 29.569 29.700 -0.047 0.000 0.758 293 E HN 0.503 nan 8.360 nan 0.000 0.467 294 K N 0.634 121.001 120.400 -0.054 0.000 2.057 294 K HA -0.006 4.313 4.320 -0.002 0.000 0.206 294 K C 2.319 178.885 176.600 -0.058 0.000 1.050 294 K CA 0.812 57.071 56.287 -0.047 0.000 0.935 294 K CB -0.165 32.312 32.500 -0.039 0.000 0.715 294 K HN 0.078 nan 8.250 nan 0.000 0.439 295 I N 1.591 122.114 120.570 -0.079 0.000 2.264 295 I HA -0.300 3.869 4.170 -0.002 0.000 0.248 295 I C 1.964 178.021 176.117 -0.100 0.000 1.111 295 I CA 1.393 62.630 61.300 -0.106 0.000 1.382 295 I CB -0.186 37.725 38.000 -0.148 0.000 1.060 295 I HN 0.122 nan 8.210 nan 0.000 0.418 296 K N 0.843 121.192 120.400 -0.086 0.000 2.211 296 K HA 0.037 4.356 4.320 -0.002 0.000 0.203 296 K C 0.744 177.315 176.600 -0.049 0.000 1.050 296 K CA 0.771 57.017 56.287 -0.068 0.000 0.945 296 K CB -0.053 32.410 32.500 -0.062 0.000 0.732 296 K HN 0.263 nan 8.250 nan 0.000 0.451 297 A N 1.902 124.696 122.820 -0.044 0.000 2.304 297 A HA 0.449 4.768 4.320 -0.002 0.000 0.323 297 A C -0.523 177.044 177.584 -0.028 0.000 1.195 297 A CA -0.420 51.599 52.037 -0.031 0.000 0.826 297 A CB 0.685 19.669 19.000 -0.026 0.000 1.184 297 A HN 0.296 nan 8.150 nan 0.000 0.496 298 Q N 0.000 119.788 119.800 -0.019 0.000 2.315 298 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 298 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 298 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481