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 3f4n_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADLLLGVNID HIATLRNARG TIYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTIQTRMNL EMAVTDEMVD IACDIKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QVDKMTLAVG RLADVGILVS LFIDADFRQI DAAVAAGAPY DATA SEQUENCE IEIHTGAYAD ASTVLERQAE LMRIAKAATY AAGKGLKVNA GHGLTYHNVQ DATA SEQUENCE PIAALPEMHE LNIGHAIIGQ AVMTGLAAAV TDMKVLMREA RR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.003 19.000 0.006 0.000 0.831 3 D N 0.833 121.222 120.400 -0.018 0.000 2.312 3 D HA 0.439 5.079 4.640 0.000 0.000 0.252 3 D C -0.179 176.083 176.300 -0.064 0.000 1.150 3 D CA -0.088 53.892 54.000 -0.033 0.000 0.870 3 D CB 1.390 42.172 40.800 -0.031 0.000 1.153 3 D HN 0.242 nan 8.370 nan 0.000 0.457 4 L N 2.843 124.027 121.223 -0.066 0.000 2.349 4 L HA 0.314 4.654 4.340 0.000 0.000 0.275 4 L C -1.032 175.765 176.870 -0.120 0.000 1.115 4 L CA -0.203 54.581 54.840 -0.093 0.000 0.820 4 L CB 0.468 42.489 42.059 -0.062 0.000 1.135 4 L HN 0.365 nan 8.230 nan 0.000 0.445 5 L N 5.134 126.244 121.223 -0.188 0.000 2.357 5 L HA 0.404 4.744 4.340 0.000 0.000 0.273 5 L C -0.570 176.224 176.870 -0.128 0.000 1.080 5 L CA -0.801 53.938 54.840 -0.169 0.000 0.803 5 L CB 1.266 43.182 42.059 -0.237 0.000 1.174 5 L HN 0.501 nan 8.230 nan 0.000 0.443 6 L N 2.039 123.203 121.223 -0.099 0.000 2.280 6 L HA 0.612 4.952 4.340 0.000 0.000 0.287 6 L C 0.144 176.962 176.870 -0.087 0.000 1.023 6 L CA 0.074 54.861 54.840 -0.088 0.000 0.819 6 L CB 1.068 43.083 42.059 -0.073 0.000 1.212 6 L HN 0.548 nan 8.230 nan 0.000 0.420 7 G N 5.025 113.767 108.800 -0.096 0.000 2.319 7 G HA2 0.528 4.488 3.960 0.000 0.000 0.308 7 G HA3 0.528 4.488 3.960 0.000 0.000 0.308 7 G C -1.029 173.818 174.900 -0.089 0.000 1.117 7 G CA -0.412 44.630 45.100 -0.096 0.000 0.903 7 G HN 0.474 nan 8.290 nan 0.000 0.436 8 V N 3.892 123.760 119.914 -0.078 0.000 2.383 8 V HA 0.208 4.328 4.120 0.000 0.000 0.275 8 V C 0.107 176.151 176.094 -0.084 0.000 1.036 8 V CA -1.212 61.044 62.300 -0.074 0.000 0.889 8 V CB 1.267 33.057 31.823 -0.055 0.000 0.985 8 V HN 0.749 nan 8.190 nan 0.000 0.459 9 N N 5.098 123.738 118.700 -0.101 0.000 2.419 9 N HA 0.283 5.023 4.740 0.000 0.000 0.264 9 N C 0.247 175.676 175.510 -0.135 0.000 1.031 9 N CA -0.456 52.516 53.050 -0.129 0.000 0.951 9 N CB 1.417 39.805 38.487 -0.165 0.000 1.101 9 N HN 0.726 nan 8.380 nan 0.000 0.488 10 I N -0.220 120.271 120.570 -0.132 0.000 3.889 10 I HA 0.295 4.466 4.170 0.000 0.000 0.332 10 I C 0.256 176.269 176.117 -0.173 0.000 1.493 10 I CA -0.455 60.777 61.300 -0.113 0.000 1.158 10 I CB 0.243 38.202 38.000 -0.069 0.000 1.117 10 I HN 0.115 nan 8.210 nan 0.000 0.411 11 D N 1.502 121.701 120.400 -0.335 0.000 2.149 11 D HA -0.197 4.443 4.640 0.000 0.000 0.198 11 D C 1.731 177.809 176.300 -0.370 0.000 0.990 11 D CA 1.615 55.267 54.000 -0.580 0.000 0.839 11 D CB -0.225 39.875 40.800 -1.168 0.000 0.948 11 D HN 0.514 nan 8.370 nan 0.000 0.460 12 H N -0.054 118.927 119.070 -0.149 0.000 2.547 12 H HA 0.080 4.636 4.556 -0.000 0.000 0.272 12 H C 2.071 177.397 175.328 -0.004 0.000 0.989 12 H CA -0.010 56.019 56.048 -0.033 0.000 1.214 12 H CB 0.193 29.997 29.762 0.070 0.000 1.389 12 H HN 0.165 nan 8.280 nan 0.000 0.577 13 I N 0.306 120.921 120.570 0.075 0.000 2.315 13 I HA -0.164 4.006 4.170 0.000 0.000 0.248 13 I C 2.409 178.563 176.117 0.062 0.000 1.117 13 I CA 1.038 62.374 61.300 0.060 0.000 1.404 13 I CB -0.962 37.057 38.000 0.031 0.000 1.071 13 I HN 0.129 nan 8.210 nan 0.000 0.419 14 A N 0.355 123.206 122.820 0.052 0.000 1.930 14 A HA -0.102 4.219 4.320 0.000 0.000 0.215 14 A C 2.374 180.029 177.584 0.119 0.000 1.176 14 A CA 1.642 53.723 52.037 0.073 0.000 0.632 14 A CB -0.883 18.164 19.000 0.079 0.000 0.819 14 A HN 0.346 nan 8.150 nan 0.000 0.445 15 T N 0.582 115.242 114.554 0.177 0.000 2.624 15 T HA -0.218 4.132 4.350 0.000 0.000 0.268 15 T C 1.811 176.571 174.700 0.101 0.000 1.041 15 T CA 1.835 64.043 62.100 0.180 0.000 1.159 15 T CB -0.439 68.571 68.868 0.237 0.000 0.863 15 T HN 0.269 nan 8.240 nan 0.000 0.434 16 L N 1.183 122.459 121.223 0.089 0.000 2.017 16 L HA -0.009 4.331 4.340 0.000 0.000 0.208 16 L C 2.539 179.435 176.870 0.042 0.000 1.073 16 L CA 1.760 56.639 54.840 0.064 0.000 0.745 16 L CB -0.727 41.375 42.059 0.072 0.000 0.894 16 L HN 0.131 nan 8.230 nan 0.000 0.432 17 R N -0.602 119.917 120.500 0.031 0.000 2.082 17 R HA -0.191 4.149 4.340 0.000 0.000 0.234 17 R C 1.918 178.198 176.300 -0.033 0.000 1.136 17 R CA 1.952 58.037 56.100 -0.025 0.000 0.935 17 R CB -0.285 30.002 30.300 -0.023 0.000 0.842 17 R HN 0.418 nan 8.270 nan 0.000 0.430 18 N N 0.646 119.348 118.700 0.003 0.000 2.443 18 N HA -0.103 4.637 4.740 0.000 0.000 0.184 18 N C 1.381 176.888 175.510 -0.006 0.000 1.037 18 N CA 1.084 54.132 53.050 -0.003 0.000 0.896 18 N CB -0.313 38.183 38.487 0.016 0.000 0.959 18 N HN 0.345 nan 8.380 nan 0.000 0.442 19 A N 0.553 123.377 122.820 0.005 0.000 2.032 19 A HA -0.126 4.195 4.320 0.000 0.000 0.221 19 A C 1.258 178.838 177.584 -0.007 0.000 1.165 19 A CA 1.283 53.324 52.037 0.006 0.000 0.645 19 A CB 0.054 19.065 19.000 0.018 0.000 0.807 19 A HN 0.077 nan 8.150 nan 0.000 0.453 20 R N -3.021 117.463 120.500 -0.027 0.000 2.960 20 R HA 0.474 4.814 4.340 0.000 0.000 0.249 20 R C 0.460 176.721 176.300 -0.065 0.000 1.192 20 R CA -0.018 56.058 56.100 -0.040 0.000 1.035 20 R CB 0.644 30.914 30.300 -0.049 0.000 1.234 20 R HN 0.110 nan 8.270 nan 0.000 0.493 21 G N 0.770 109.530 108.800 -0.066 0.000 3.678 21 G HA2 0.076 4.036 3.960 0.000 0.000 0.287 21 G HA3 0.076 4.036 3.960 0.000 0.000 0.287 21 G C 0.335 175.165 174.900 -0.117 0.000 1.280 21 G CA -0.150 44.906 45.100 -0.073 0.000 1.118 21 G HN 0.547 nan 8.290 nan 0.000 0.563 22 T N -2.723 111.703 114.554 -0.212 0.000 2.824 22 T HA 0.378 4.728 4.350 0.000 0.000 0.277 22 T C 1.450 175.940 174.700 -0.350 0.000 0.975 22 T CA -0.745 61.133 62.100 -0.369 0.000 0.966 22 T CB 1.865 70.247 68.868 -0.811 0.000 1.054 22 T HN -0.017 nan 8.240 nan 0.000 0.533 23 I N -0.068 120.298 120.570 -0.341 0.000 3.030 23 I HA 0.180 4.350 4.170 0.000 0.000 0.270 23 I C -0.221 175.834 176.117 -0.102 0.000 1.211 23 I CA -0.263 60.957 61.300 -0.133 0.000 1.479 23 I CB 0.006 38.005 38.000 -0.001 0.000 1.105 23 I HN 0.730 nan 8.210 nan 0.000 0.447 24 Y N 0.842 121.156 120.300 0.024 0.000 2.496 24 Y HA 0.756 5.306 4.550 0.001 0.000 0.331 24 Y C -2.764 173.152 175.900 0.027 0.000 1.140 24 Y CA -4.051 54.065 58.100 0.026 0.000 1.166 24 Y CB -0.902 37.571 38.460 0.022 0.000 1.249 24 Y HN -0.162 nan 8.280 nan 0.000 0.479 25 P HA 0.055 nan 4.420 nan 0.000 0.275 25 P C -0.989 176.373 177.300 0.103 0.000 1.228 25 P CA -0.014 63.200 63.100 0.190 0.000 0.786 25 P CB 1.156 32.940 31.700 0.139 0.000 0.927 26 D N 2.663 123.125 120.400 0.104 0.000 2.280 26 D HA 0.213 4.853 4.640 0.000 0.000 0.236 26 D C -1.629 174.709 176.300 0.063 0.000 1.082 26 D CA -2.471 51.574 54.000 0.075 0.000 0.834 26 D CB 1.134 41.987 40.800 0.088 0.000 1.100 26 D HN 0.034 nan 8.370 nan 0.000 0.486 27 P HA -0.156 nan 4.420 nan 0.000 0.217 27 P C 1.538 178.844 177.300 0.008 0.000 1.148 27 P CA 0.610 63.720 63.100 0.016 0.000 0.828 27 P CB 0.374 32.075 31.700 0.002 0.000 0.783 28 V N -0.117 119.812 119.914 0.024 0.000 2.407 28 V HA -0.266 3.854 4.120 0.000 0.000 0.248 28 V C 2.708 178.860 176.094 0.097 0.000 1.055 28 V CA 1.887 64.194 62.300 0.011 0.000 1.049 28 V CB -1.292 30.563 31.823 0.054 0.000 0.662 28 V HN 0.206 nan 8.190 nan 0.000 0.455 29 Q N -0.043 119.853 119.800 0.160 0.000 2.079 29 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 29 Q C 2.289 178.394 176.000 0.175 0.000 0.974 29 Q CA 1.763 57.704 55.803 0.230 0.000 0.840 29 Q CB -0.244 28.584 28.738 0.150 0.000 0.898 29 Q HN 0.635 nan 8.270 nan 0.000 0.430 30 A N 0.812 123.684 122.820 0.087 0.000 1.902 30 A HA -0.139 4.181 4.320 0.000 0.000 0.217 30 A C 2.286 179.888 177.584 0.030 0.000 1.181 30 A CA 1.652 53.722 52.037 0.054 0.000 0.623 30 A CB -0.971 18.044 19.000 0.025 0.000 0.818 30 A HN 0.553 nan 8.150 nan 0.000 0.443 31 A N -0.895 121.904 122.820 -0.035 0.000 1.883 31 A HA -0.085 4.235 4.320 0.000 0.000 0.217 31 A C 2.028 179.554 177.584 -0.096 0.000 1.186 31 A CA 1.604 53.566 52.037 -0.125 0.000 0.624 31 A CB -0.837 18.010 19.000 -0.256 0.000 0.822 31 A HN 0.515 nan 8.150 nan 0.000 0.444 32 F N 0.177 120.129 119.950 0.004 0.000 2.075 32 F HA -0.192 4.335 4.527 0.000 0.000 0.297 32 F C 2.281 178.082 175.800 0.001 0.000 1.113 32 F CA 1.005 59.007 58.000 0.003 0.000 1.218 32 F CB -0.299 38.705 39.000 0.006 0.000 0.984 32 F HN 0.116 nan 8.300 nan 0.000 0.472 33 I N 0.796 121.486 120.570 0.200 0.000 2.113 33 I HA -0.365 3.805 4.170 0.000 0.000 0.242 33 I C 2.686 178.845 176.117 0.070 0.000 1.064 33 I CA 1.776 63.140 61.300 0.106 0.000 1.320 33 I CB -2.147 35.898 38.000 0.074 0.000 1.028 33 I HN 0.119 nan 8.210 nan 0.000 0.406 34 A N 0.259 123.107 122.820 0.048 0.000 1.933 34 A HA -0.195 4.125 4.320 0.000 0.000 0.218 34 A C 2.264 179.857 177.584 0.015 0.000 1.175 34 A CA 1.592 53.641 52.037 0.020 0.000 0.628 34 A CB -0.611 18.386 19.000 -0.004 0.000 0.814 34 A HN 0.551 nan 8.150 nan 0.000 0.444 35 E N -0.439 119.772 120.200 0.018 0.000 2.107 35 E HA -0.169 4.181 4.350 0.000 0.000 0.191 35 E C 1.933 178.551 176.600 0.030 0.000 0.982 35 E CA 1.115 57.523 56.400 0.012 0.000 0.809 35 E CB -0.154 29.550 29.700 0.007 0.000 0.756 35 E HN 0.724 nan 8.360 nan 0.000 0.459 36 Q N -0.409 119.424 119.800 0.055 0.000 2.482 36 Q HA 0.091 4.431 4.340 0.000 0.000 0.209 36 Q C 1.083 177.103 176.000 0.033 0.000 0.961 36 Q CA 0.442 56.275 55.803 0.049 0.000 0.945 36 Q CB 0.533 29.311 28.738 0.066 0.000 1.012 36 Q HN 0.123 nan 8.270 nan 0.000 0.515 37 A N -0.472 122.365 122.820 0.028 0.000 2.503 37 A HA 0.494 4.814 4.320 0.000 0.000 0.263 37 A C 1.084 178.677 177.584 0.015 0.000 1.258 37 A CA 0.358 52.408 52.037 0.022 0.000 0.936 37 A CB 0.377 19.393 19.000 0.027 0.000 1.070 37 A HN 0.299 nan 8.150 nan 0.000 0.522 38 G N -1.421 107.384 108.800 0.009 0.000 2.135 38 G HA2 0.210 4.170 3.960 0.000 0.000 0.183 38 G HA3 0.210 4.170 3.960 0.000 0.000 0.183 38 G C 0.293 175.185 174.900 -0.013 0.000 1.004 38 G CA 0.039 45.138 45.100 -0.002 0.000 0.677 38 G HN 1.501 nan 8.290 nan 0.000 0.512 39 A N -0.138 122.673 122.820 -0.014 0.000 2.340 39 A HA 0.658 4.978 4.320 0.000 0.000 0.268 39 A C 0.972 178.535 177.584 -0.034 0.000 1.100 39 A CA 0.371 52.390 52.037 -0.030 0.000 0.803 39 A CB 0.521 19.501 19.000 -0.034 0.000 1.043 39 A HN 0.167 nan 8.150 nan 0.000 0.488 40 D N 0.920 121.292 120.400 -0.046 0.000 2.366 40 D HA 0.207 4.847 4.640 0.000 0.000 0.205 40 D C 0.752 177.023 176.300 -0.048 0.000 1.022 40 D CA 1.284 55.257 54.000 -0.046 0.000 0.868 40 D CB 0.672 41.438 40.800 -0.057 0.000 0.953 40 D HN 0.681 nan 8.370 nan 0.000 0.514 41 G N 0.318 109.085 108.800 -0.056 0.000 2.704 41 G HA2 0.497 4.457 3.960 0.000 0.000 0.293 41 G HA3 0.497 4.457 3.960 0.000 0.000 0.293 41 G C -1.484 173.379 174.900 -0.062 0.000 1.421 41 G CA -0.478 44.589 45.100 -0.054 0.000 0.870 41 G HN -0.119 nan 8.290 nan 0.000 0.492 42 I N 1.118 121.654 120.570 -0.057 0.000 2.433 42 I HA 0.463 4.633 4.170 0.000 0.000 0.292 42 I C -0.011 176.077 176.117 -0.048 0.000 1.001 42 I CA -0.582 60.681 61.300 -0.062 0.000 1.119 42 I CB 1.445 39.401 38.000 -0.074 0.000 1.289 42 I HN 0.299 nan 8.210 nan 0.000 0.438 43 T N 5.980 120.494 114.554 -0.066 0.000 2.824 43 T HA 0.712 5.062 4.350 0.000 0.000 0.280 43 T C -0.184 174.477 174.700 -0.066 0.000 0.995 43 T CA -0.539 61.521 62.100 -0.068 0.000 1.009 43 T CB 2.030 70.837 68.868 -0.102 0.000 0.955 43 T HN 0.450 nan 8.240 nan 0.000 0.452 44 V N 0.602 120.495 119.914 -0.036 0.000 2.808 44 V HA 0.501 4.621 4.120 0.000 0.000 0.308 44 V C -0.839 175.290 176.094 0.058 0.000 1.099 44 V CA -1.073 61.219 62.300 -0.013 0.000 0.920 44 V CB 1.781 33.604 31.823 -0.000 0.000 1.014 44 V HN 1.042 nan 8.190 nan 0.000 0.425 45 H N 3.994 123.048 119.070 -0.028 0.000 2.690 45 H HA 0.541 5.097 4.556 0.001 0.000 0.289 45 H C -0.792 174.604 175.328 0.114 0.000 1.089 45 H CA -0.942 55.131 56.048 0.041 0.000 1.299 45 H CB 1.526 31.332 29.762 0.073 0.000 1.405 45 H HN 0.732 nan 8.280 nan 0.000 0.463 46 L N 6.931 128.325 121.223 0.286 0.000 2.385 46 L HA 0.193 4.533 4.340 0.000 0.000 0.285 46 L C -0.164 176.710 176.870 0.006 0.000 1.125 46 L CA 0.022 54.926 54.840 0.107 0.000 0.890 46 L CB -0.121 41.988 42.059 0.083 0.000 1.251 46 L HN 0.625 nan 8.230 nan 0.000 0.445 47 R N 3.147 123.492 120.500 -0.258 0.000 2.539 47 R HA 0.091 4.431 4.340 0.000 0.000 0.275 47 R C 1.081 177.295 176.300 -0.143 0.000 1.077 47 R CA -0.346 55.556 56.100 -0.330 0.000 1.097 47 R CB 0.669 30.665 30.300 -0.506 0.000 1.018 47 R HN 0.639 nan 8.270 nan 0.000 0.483 48 E N 1.767 121.918 120.200 -0.082 0.000 2.086 48 E HA -0.284 4.066 4.350 0.000 0.000 0.200 48 E C 0.759 177.319 176.600 -0.067 0.000 1.012 48 E CA 2.257 58.627 56.400 -0.049 0.000 0.812 48 E CB 0.087 29.772 29.700 -0.025 0.000 0.743 48 E HN 0.698 nan 8.360 nan 0.000 0.453 49 D N -0.705 119.638 120.400 -0.094 0.000 2.371 49 D HA -0.111 4.529 4.640 0.000 0.000 0.221 49 D C 0.236 176.470 176.300 -0.109 0.000 0.986 49 D CA 0.288 54.233 54.000 -0.092 0.000 0.899 49 D CB -0.165 40.579 40.800 -0.093 0.000 0.902 49 D HN 0.016 nan 8.370 nan 0.000 0.530 50 R N -0.801 119.614 120.500 -0.142 0.000 3.525 50 R HA -0.240 4.101 4.340 0.000 0.000 0.276 50 R C 1.239 177.444 176.300 -0.159 0.000 1.116 50 R CA 0.967 56.988 56.100 -0.132 0.000 0.745 50 R CB -2.444 27.816 30.300 -0.067 0.000 1.185 50 R HN 0.670 nan 8.270 nan 0.000 0.454 51 R N -0.928 119.412 120.500 -0.266 0.000 2.115 51 R HA -0.156 4.184 4.340 0.000 0.000 0.230 51 R C 1.280 177.499 176.300 -0.136 0.000 1.111 51 R CA 2.029 58.005 56.100 -0.207 0.000 0.976 51 R CB -0.208 29.969 30.300 -0.204 0.000 0.870 51 R HN 0.706 nan 8.270 nan 0.000 0.445 52 H N -0.367 118.683 119.070 -0.032 0.000 3.977 52 H HA 0.360 4.917 4.556 0.002 0.000 0.161 52 H C 0.484 175.799 175.328 -0.022 0.000 1.259 52 H CA -0.819 55.223 56.048 -0.011 0.000 1.319 52 H CB -0.487 29.288 29.762 0.021 0.000 1.481 52 H HN -0.133 nan 8.280 nan 0.000 0.404 53 I N 3.692 124.499 120.570 0.395 0.000 2.775 53 I HA 0.058 4.228 4.170 0.000 0.000 0.290 53 I C 0.673 176.834 176.117 0.074 0.000 1.203 53 I CA 0.711 62.114 61.300 0.172 0.000 1.433 53 I CB 0.092 38.191 38.000 0.166 0.000 1.354 53 I HN 0.773 nan 8.210 nan 0.000 0.579 54 T N 1.466 116.043 114.554 0.040 0.000 2.950 54 T HA 0.315 4.665 4.350 0.000 0.000 0.288 54 T C 0.941 175.649 174.700 0.013 0.000 1.035 54 T CA -0.833 61.276 62.100 0.014 0.000 1.028 54 T CB 1.890 70.762 68.868 0.007 0.000 1.109 54 T HN 0.528 nan 8.240 nan 0.000 0.514 55 D N 0.234 120.637 120.400 0.006 0.000 2.172 55 D HA -0.207 4.433 4.640 0.000 0.000 0.196 55 D C 2.032 178.336 176.300 0.006 0.000 0.999 55 D CA 1.025 55.029 54.000 0.006 0.000 0.856 55 D CB -0.058 40.742 40.800 0.001 0.000 0.934 55 D HN 0.486 nan 8.370 nan 0.000 0.453 56 R N 1.474 121.977 120.500 0.006 0.000 2.091 56 R HA -0.152 4.188 4.340 0.000 0.000 0.238 56 R C 1.354 177.660 176.300 0.010 0.000 1.136 56 R CA 1.485 57.590 56.100 0.007 0.000 0.959 56 R CB -0.403 29.901 30.300 0.007 0.000 0.856 56 R HN 0.129 nan 8.270 nan 0.000 0.437 57 D N 0.321 120.728 120.400 0.011 0.000 2.078 57 D HA -0.134 4.506 4.640 0.000 0.000 0.193 57 D C 2.114 178.416 176.300 0.004 0.000 0.990 57 D CA 1.494 55.499 54.000 0.009 0.000 0.827 57 D CB -0.500 40.309 40.800 0.015 0.000 0.975 57 D HN 0.066 nan 8.370 nan 0.000 0.451 58 V N 1.327 121.246 119.914 0.009 0.000 2.252 58 V HA -0.293 3.827 4.120 0.000 0.000 0.249 58 V C 2.637 178.732 176.094 0.001 0.000 1.056 58 V CA 2.245 64.549 62.300 0.007 0.000 1.022 58 V CB -0.552 31.279 31.823 0.014 0.000 0.641 58 V HN 0.190 nan 8.190 nan 0.000 0.445 59 R N -0.199 120.302 120.500 0.003 0.000 2.115 59 R HA -0.098 4.242 4.340 0.000 0.000 0.230 59 R C 2.157 178.459 176.300 0.003 0.000 1.111 59 R CA 1.734 57.834 56.100 0.001 0.000 0.976 59 R CB -0.290 30.012 30.300 0.003 0.000 0.870 59 R HN 0.502 nan 8.270 nan 0.000 0.445 60 I N 0.550 121.122 120.570 0.004 0.000 2.277 60 I HA -0.216 3.955 4.170 0.000 0.000 0.243 60 I C 2.124 178.234 176.117 -0.013 0.000 1.094 60 I CA 0.784 62.088 61.300 0.007 0.000 1.393 60 I CB -0.132 37.879 38.000 0.018 0.000 1.078 60 I HN 0.176 nan 8.210 nan 0.000 0.417 61 L N 0.434 121.640 121.223 -0.028 0.000 2.043 61 L HA -0.260 4.080 4.340 0.000 0.000 0.212 61 L C 2.689 179.532 176.870 -0.045 0.000 1.075 61 L CA 1.260 56.063 54.840 -0.063 0.000 0.752 61 L CB -0.541 41.485 42.059 -0.056 0.000 0.891 61 L HN 0.209 nan 8.230 nan 0.000 0.432 62 R N 0.403 120.894 120.500 -0.014 0.000 2.159 62 R HA -0.171 4.169 4.340 0.000 0.000 0.237 62 R C 1.979 178.284 176.300 0.008 0.000 1.131 62 R CA 1.532 57.635 56.100 0.004 0.000 0.982 62 R CB -0.235 30.062 30.300 -0.005 0.000 0.868 62 R HN 0.472 nan 8.270 nan 0.000 0.453 63 Q N -1.528 118.273 119.800 0.001 0.000 2.392 63 Q HA 0.066 4.407 4.340 0.000 0.000 0.203 63 Q C 0.917 176.928 176.000 0.019 0.000 0.917 63 Q CA 1.224 57.036 55.803 0.016 0.000 0.939 63 Q CB 0.880 29.631 28.738 0.023 0.000 1.063 63 Q HN 0.530 nan 8.270 nan 0.000 0.516 64 T N -3.255 111.281 114.554 -0.031 0.000 2.954 64 T HA 0.254 4.604 4.350 0.000 0.000 0.252 64 T C 0.630 175.185 174.700 -0.243 0.000 0.983 64 T CA -0.387 61.658 62.100 -0.093 0.000 0.941 64 T CB 0.105 68.871 68.868 -0.168 0.000 1.141 64 T HN -0.029 nan 8.240 nan 0.000 0.500 65 I N 2.999 123.461 120.570 -0.181 0.000 2.742 65 I HA 0.025 4.195 4.170 0.000 0.000 0.287 65 I C 1.347 177.410 176.117 -0.089 0.000 1.186 65 I CA 0.382 61.580 61.300 -0.170 0.000 1.417 65 I CB 0.847 38.789 38.000 -0.097 0.000 1.377 65 I HN 0.343 nan 8.210 nan 0.000 0.556 66 Q N 3.798 123.547 119.800 -0.085 0.000 2.319 66 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 66 Q C 1.083 177.055 176.000 -0.046 0.000 0.896 66 Q CA 0.442 56.236 55.803 -0.015 0.000 0.942 66 Q CB 0.425 29.193 28.738 0.050 0.000 1.083 66 Q HN 0.912 nan 8.270 nan 0.000 0.510 67 T N -1.444 113.051 114.554 -0.097 0.000 2.124 67 T HA 0.380 4.730 4.350 0.000 0.000 0.184 67 T C 0.148 174.663 174.700 -0.308 0.000 0.688 67 T CA -0.548 61.472 62.100 -0.133 0.000 1.680 67 T CB 0.331 69.145 68.868 -0.090 0.000 3.188 67 T HN -0.104 nan 8.240 nan 0.000 0.398 68 R N 0.011 120.316 120.500 -0.324 0.000 2.599 68 R HA 0.599 4.939 4.340 0.000 0.000 0.295 68 R C -0.799 175.391 176.300 -0.182 0.000 0.963 68 R CA -0.501 55.248 56.100 -0.586 0.000 0.883 68 R CB 1.891 32.080 30.300 -0.184 0.000 1.171 68 R HN 0.604 nan 8.270 nan 0.000 0.450 69 M N 2.415 122.033 119.600 0.030 0.000 2.209 69 M HA 0.358 4.838 4.480 0.000 0.000 0.355 69 M C -0.942 175.476 176.300 0.198 0.000 1.171 69 M CA -0.467 54.921 55.300 0.147 0.000 1.069 69 M CB 1.031 33.747 32.600 0.193 0.000 1.622 69 M HN 0.490 nan 8.290 nan 0.000 0.459 70 N N 5.223 123.994 118.700 0.118 0.000 2.446 70 N HA 0.354 5.094 4.740 0.000 0.000 0.265 70 N C -2.022 173.517 175.510 0.049 0.000 0.975 70 N CA -0.583 52.542 53.050 0.125 0.000 0.928 70 N CB 1.266 39.775 38.487 0.036 0.000 1.160 70 N HN 0.697 nan 8.380 nan 0.000 0.495 71 L N 3.076 124.332 121.223 0.055 0.000 2.264 71 L HA 0.476 4.816 4.340 0.000 0.000 0.287 71 L C -0.283 176.583 176.870 -0.007 0.000 1.039 71 L CA -0.230 54.625 54.840 0.026 0.000 0.829 71 L CB 0.235 42.313 42.059 0.031 0.000 1.211 71 L HN 0.528 nan 8.230 nan 0.000 0.427 72 E N 6.781 126.950 120.200 -0.052 0.000 2.289 72 E HA 0.564 4.914 4.350 0.000 0.000 0.278 72 E C -0.535 175.999 176.600 -0.111 0.000 1.032 72 E CA -0.054 56.240 56.400 -0.178 0.000 0.854 72 E CB 1.025 30.483 29.700 -0.404 0.000 1.046 72 E HN 0.710 nan 8.360 nan 0.000 0.409 73 M N -0.253 119.285 119.600 -0.104 0.000 2.534 73 M HA 0.634 5.114 4.480 0.000 0.000 0.280 73 M C -1.111 175.211 176.300 0.036 0.000 1.217 73 M CA -1.181 54.150 55.300 0.051 0.000 0.893 73 M CB 1.520 34.157 32.600 0.061 0.000 1.730 73 M HN 0.378 nan 8.290 nan 0.000 0.483 74 A N 1.292 124.180 122.820 0.113 0.000 2.425 74 A HA 0.505 4.825 4.320 0.000 0.000 0.242 74 A C 0.166 177.780 177.584 0.051 0.000 1.077 74 A CA -0.502 51.584 52.037 0.082 0.000 0.781 74 A CB 0.206 19.263 19.000 0.094 0.000 1.020 74 A HN 0.740 nan 8.150 nan 0.000 0.494 75 V N 3.178 123.118 119.914 0.043 0.000 2.229 75 V HA 0.290 4.410 4.120 0.000 0.000 0.245 75 V C 0.782 176.893 176.094 0.029 0.000 1.243 75 V CA 0.688 63.008 62.300 0.034 0.000 1.176 75 V CB -1.182 30.660 31.823 0.033 0.000 1.323 75 V HN 1.034 nan 8.190 nan 0.000 0.499 76 T N -1.768 112.803 114.554 0.028 0.000 2.916 76 T HA 0.395 4.745 4.350 0.000 0.000 0.292 76 T C 0.545 175.256 174.700 0.017 0.000 1.055 76 T CA -0.782 61.331 62.100 0.022 0.000 1.009 76 T CB 2.257 71.137 68.868 0.021 0.000 1.118 76 T HN 0.229 nan 8.240 nan 0.000 0.497 77 D N 0.597 121.004 120.400 0.013 0.000 2.117 77 D HA -0.136 4.504 4.640 0.000 0.000 0.197 77 D C 1.775 178.080 176.300 0.008 0.000 0.987 77 D CA 1.680 55.686 54.000 0.009 0.000 0.829 77 D CB -0.176 40.628 40.800 0.007 0.000 0.961 77 D HN 0.923 nan 8.370 nan 0.000 0.460 78 E N -0.038 120.167 120.200 0.009 0.000 2.097 78 E HA -0.212 4.138 4.350 0.000 0.000 0.196 78 E C 1.822 178.428 176.600 0.010 0.000 1.000 78 E CA 1.140 57.544 56.400 0.007 0.000 0.804 78 E CB 0.048 29.751 29.700 0.006 0.000 0.740 78 E HN 0.087 nan 8.360 nan 0.000 0.454 79 M N 0.250 119.860 119.600 0.015 0.000 2.248 79 M HA -0.046 4.434 4.480 0.000 0.000 0.265 79 M C 2.432 178.741 176.300 0.016 0.000 1.079 79 M CA 0.602 55.914 55.300 0.020 0.000 1.150 79 M CB -0.328 32.291 32.600 0.033 0.000 1.366 79 M HN 0.104 nan 8.290 nan 0.000 0.433 80 V N 1.075 120.997 119.914 0.014 0.000 2.392 80 V HA -0.278 3.842 4.120 0.000 0.000 0.249 80 V C 1.892 177.988 176.094 0.003 0.000 1.059 80 V CA 1.775 64.080 62.300 0.009 0.000 1.051 80 V CB -0.888 30.940 31.823 0.009 0.000 0.658 80 V HN 0.341 nan 8.190 nan 0.000 0.455 81 D N 0.162 120.564 120.400 0.003 0.000 2.084 81 D HA -0.116 4.524 4.640 0.000 0.000 0.194 81 D C 2.082 178.380 176.300 -0.003 0.000 0.990 81 D CA 1.400 55.400 54.000 -0.001 0.000 0.826 81 D CB -0.275 40.525 40.800 -0.000 0.000 0.971 81 D HN 0.400 nan 8.370 nan 0.000 0.453 82 I N 1.391 121.961 120.570 0.001 0.000 2.127 82 I HA -0.303 3.867 4.170 0.000 0.000 0.241 82 I C 2.516 178.631 176.117 -0.004 0.000 1.075 82 I CA 1.353 62.653 61.300 -0.000 0.000 1.334 82 I CB -0.299 37.705 38.000 0.006 0.000 1.040 82 I HN -0.072 nan 8.210 nan 0.000 0.405 83 A N -0.264 122.555 122.820 -0.002 0.000 1.908 83 A HA -0.264 4.056 4.320 0.000 0.000 0.218 83 A C 2.348 179.919 177.584 -0.022 0.000 1.181 83 A CA 2.095 54.127 52.037 -0.009 0.000 0.627 83 A CB -1.331 17.668 19.000 -0.002 0.000 0.818 83 A HN 0.594 nan 8.150 nan 0.000 0.445 84 C N -0.803 118.486 119.300 -0.018 0.000 2.456 84 C HA 0.014 4.474 4.460 0.000 0.000 0.279 84 C C 2.266 177.240 174.990 -0.027 0.000 1.427 84 C CA 0.902 59.906 59.018 -0.024 0.000 1.778 84 C CB -1.081 26.648 27.740 -0.017 0.000 1.842 84 C HN 0.764 nan 8.230 nan 0.000 0.531 85 D N 0.931 121.318 120.400 -0.022 0.000 2.214 85 D HA -0.001 4.639 4.640 0.000 0.000 0.217 85 D C 1.868 178.149 176.300 -0.031 0.000 0.973 85 D CA 0.963 54.949 54.000 -0.023 0.000 0.880 85 D CB -0.263 40.528 40.800 -0.015 0.000 1.031 85 D HN 0.368 nan 8.370 nan 0.000 0.468 86 I N 0.157 120.709 120.570 -0.030 0.000 2.454 86 I HA -0.154 4.016 4.170 0.000 0.000 0.254 86 I C 0.511 176.588 176.117 -0.066 0.000 1.156 86 I CA 0.609 61.887 61.300 -0.037 0.000 1.433 86 I CB -0.235 37.751 38.000 -0.022 0.000 1.082 86 I HN 0.069 nan 8.210 nan 0.000 0.432 87 K N 0.527 120.882 120.400 -0.074 0.000 4.007 87 K HA -0.159 4.161 4.320 0.000 0.000 0.279 87 K C -2.272 174.219 176.600 -0.181 0.000 0.919 87 K CA -0.300 55.917 56.287 -0.116 0.000 0.800 87 K CB -1.135 31.291 32.500 -0.123 0.000 1.572 87 K HN 0.291 nan 8.250 nan 0.000 0.443 88 P HA -0.031 nan 4.420 nan 0.000 0.274 88 P C 0.522 177.690 177.300 -0.219 0.000 1.246 88 P CA -0.088 62.938 63.100 -0.122 0.000 0.795 88 P CB 0.438 32.141 31.700 0.005 0.000 1.006 89 H N 0.227 119.204 119.070 -0.155 0.000 2.353 89 H HA -0.014 4.542 4.556 -0.000 0.000 0.300 89 H C 0.412 175.360 175.328 -0.633 0.000 1.090 89 H CA 1.279 57.109 56.048 -0.363 0.000 1.327 89 H CB -0.205 29.356 29.762 -0.335 0.000 1.383 89 H HN 0.360 nan 8.280 nan 0.000 0.508 90 F N -0.445 119.523 119.950 0.030 0.000 2.546 90 F HA 0.356 4.883 4.527 -0.000 0.000 0.320 90 F C -0.238 175.526 175.800 -0.060 0.000 1.076 90 F CA -0.863 57.095 58.000 -0.070 0.000 0.928 90 F CB 1.923 40.846 39.000 -0.128 0.000 1.189 90 F HN -0.067 nan 8.300 nan 0.000 0.465 91 C N 1.593 120.979 119.300 0.143 0.000 2.561 91 C HA 0.687 5.147 4.460 0.000 0.000 0.319 91 C C -0.805 174.219 174.990 0.056 0.000 1.198 91 C CA -1.030 58.030 59.018 0.070 0.000 1.665 91 C CB 1.172 28.934 27.740 0.037 0.000 2.258 91 C HN 0.921 nan 8.230 nan 0.000 0.493 92 C N 5.475 124.777 119.300 0.004 0.000 2.381 92 C HA 0.700 5.160 4.460 0.000 0.000 0.328 92 C C -1.070 173.899 174.990 -0.035 0.000 1.190 92 C CA -0.464 58.543 59.018 -0.019 0.000 1.369 92 C CB -0.629 27.060 27.740 -0.084 0.000 2.029 92 C HN 0.779 nan 8.230 nan 0.000 0.448 93 L N 6.686 127.919 121.223 0.017 0.000 2.292 93 L HA 0.712 5.052 4.340 0.000 0.000 0.284 93 L C 0.327 177.222 176.870 0.042 0.000 1.065 93 L CA 0.316 55.168 54.840 0.020 0.000 0.806 93 L CB 1.477 43.563 42.059 0.045 0.000 1.175 93 L HN 0.674 nan 8.230 nan 0.000 0.431 94 V N 2.298 122.217 119.914 0.009 0.000 3.007 94 V HA 0.834 4.954 4.120 0.000 0.000 0.311 94 V C -2.751 173.384 176.094 0.068 0.000 1.120 94 V CA -1.888 60.439 62.300 0.045 0.000 0.980 94 V CB 2.230 33.963 31.823 -0.149 0.000 1.033 94 V HN 0.633 nan 8.190 nan 0.000 0.429 95 P HA 0.544 nan 4.420 nan 0.000 0.281 95 P C -0.500 176.860 177.300 0.102 0.000 1.249 95 P CA -0.032 63.119 63.100 0.085 0.000 0.810 95 P CB 2.117 33.859 31.700 0.070 0.000 1.008 96 E N -0.318 119.935 120.200 0.088 0.000 2.603 96 E HA 0.115 4.465 4.350 0.000 0.000 0.218 96 E C -0.116 176.514 176.600 0.050 0.000 0.878 96 E CA 0.011 56.462 56.400 0.085 0.000 1.348 96 E CB 0.586 30.340 29.700 0.091 0.000 1.318 96 E HN 0.302 nan 8.360 nan 0.000 0.673 97 K N 0.450 120.876 120.400 0.043 0.000 2.156 97 K HA 0.362 4.682 4.320 0.000 0.000 0.254 97 K C 0.553 177.170 176.600 0.029 0.000 0.950 97 K CA -0.406 55.899 56.287 0.030 0.000 0.849 97 K CB 1.182 33.697 32.500 0.025 0.000 1.100 97 K HN -0.135 nan 8.250 nan 0.000 0.434 98 R N 0.726 121.239 120.500 0.023 0.000 2.159 98 R HA -0.258 4.082 4.340 0.000 0.000 0.249 98 R C 1.472 177.783 176.300 0.018 0.000 1.136 98 R CA 1.958 58.070 56.100 0.019 0.000 0.951 98 R CB -0.063 30.246 30.300 0.015 0.000 0.876 98 R HN 0.563 nan 8.270 nan 0.000 0.440 99 Q N 0.047 119.858 119.800 0.017 0.000 2.369 99 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 99 Q C 1.570 177.581 176.000 0.019 0.000 0.963 99 Q CA 1.253 57.066 55.803 0.016 0.000 0.894 99 Q CB 0.091 28.838 28.738 0.014 0.000 0.965 99 Q HN 0.687 nan 8.270 nan 0.000 0.475 100 E N -0.182 120.032 120.200 0.023 0.000 2.447 100 E HA 0.098 4.448 4.350 0.000 0.000 0.195 100 E C 0.598 177.214 176.600 0.027 0.000 1.028 100 E CA 0.003 56.419 56.400 0.027 0.000 0.876 100 E CB 0.406 30.126 29.700 0.034 0.000 0.885 100 E HN -0.041 nan 8.360 nan 0.000 0.500 101 V N 2.555 122.483 119.914 0.024 0.000 2.612 101 V HA 0.219 4.339 4.120 0.000 0.000 0.301 101 V C 0.259 176.360 176.094 0.012 0.000 1.046 101 V CA -0.238 62.074 62.300 0.020 0.000 0.946 101 V CB 1.729 33.567 31.823 0.026 0.000 1.003 101 V HN 0.432 nan 8.190 nan 0.000 0.459 102 T N 1.920 116.476 114.554 0.004 0.000 2.788 102 T HA 0.152 4.502 4.350 0.000 0.000 0.280 102 T C 1.223 175.925 174.700 0.004 0.000 0.984 102 T CA 0.392 62.493 62.100 0.001 0.000 0.972 102 T CB 0.867 69.730 68.868 -0.008 0.000 1.039 102 T HN 0.743 nan 8.240 nan 0.000 0.530 103 T N 0.081 114.636 114.554 0.001 0.000 2.760 103 T HA -0.153 4.197 4.350 0.000 0.000 0.269 103 T C 1.596 176.299 174.700 0.005 0.000 1.047 103 T CA 1.932 64.033 62.100 0.001 0.000 1.139 103 T CB -0.346 68.519 68.868 -0.006 0.000 0.855 103 T HN 0.829 nan 8.240 nan 0.000 0.471 104 E N -0.220 119.982 120.200 0.004 0.000 2.318 104 E HA 0.132 4.482 4.350 0.000 0.000 0.193 104 E C 1.636 178.286 176.600 0.083 0.000 0.998 104 E CA 0.607 57.014 56.400 0.011 0.000 0.859 104 E CB 0.099 29.787 29.700 -0.021 0.000 0.812 104 E HN 0.542 nan 8.360 nan 0.000 0.492 105 G N 0.109 108.948 108.800 0.066 0.000 2.255 105 G HA2 -0.180 3.780 3.960 0.000 0.000 0.196 105 G HA3 -0.180 3.780 3.960 0.000 0.000 0.196 105 G C 0.440 175.275 174.900 -0.108 0.000 0.998 105 G CA -0.155 44.969 45.100 0.040 0.000 0.656 105 G HN 0.505 nan 8.290 nan 0.000 0.490 106 G N -0.261 108.476 108.800 -0.104 0.000 2.562 106 G HA2 0.629 4.589 3.960 0.000 0.000 0.275 106 G HA3 0.629 4.589 3.960 0.000 0.000 0.275 106 G C 0.040 174.886 174.900 -0.089 0.000 1.196 106 G CA -0.128 44.821 45.100 -0.252 0.000 0.908 106 G HN 1.005 nan 8.290 nan 0.000 0.524 107 L N 0.136 121.329 121.223 -0.051 0.000 2.410 107 L HA 0.264 4.604 4.340 0.000 0.000 0.273 107 L C 0.248 177.122 176.870 0.007 0.000 1.152 107 L CA -0.523 54.328 54.840 0.018 0.000 0.855 107 L CB 1.162 43.257 42.059 0.060 0.000 1.129 107 L HN 0.416 nan 8.230 nan 0.000 0.463 108 D N 3.857 124.265 120.400 0.015 0.000 2.545 108 D HA 0.024 4.664 4.640 0.000 0.000 0.227 108 D C 1.157 177.469 176.300 0.021 0.000 1.150 108 D CA 0.112 54.120 54.000 0.014 0.000 1.046 108 D CB 0.218 41.027 40.800 0.014 0.000 1.098 108 D HN 0.457 nan 8.370 nan 0.000 0.502 109 V N 2.783 122.712 119.914 0.024 0.000 2.332 109 V HA -0.266 3.854 4.120 0.000 0.000 0.248 109 V C 2.441 178.552 176.094 0.028 0.000 1.055 109 V CA 2.109 64.427 62.300 0.030 0.000 1.038 109 V CB -0.661 31.183 31.823 0.036 0.000 0.651 109 V HN 0.591 nan 8.190 nan 0.000 0.450 110 A N 0.343 123.179 122.820 0.027 0.000 1.968 110 A HA 0.039 4.359 4.320 0.000 0.000 0.217 110 A C 2.330 179.927 177.584 0.021 0.000 1.169 110 A CA 1.462 53.514 52.037 0.026 0.000 0.638 110 A CB -0.913 18.104 19.000 0.029 0.000 0.812 110 A HN 0.538 nan 8.150 nan 0.000 0.446 111 G N -0.390 108.421 108.800 0.018 0.000 2.534 111 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 111 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 111 G C 0.915 175.825 174.900 0.016 0.000 1.128 111 G CA 0.870 45.980 45.100 0.016 0.000 0.784 111 G HN 0.754 nan 8.290 nan 0.000 0.542 112 Q N 0.064 119.875 119.800 0.018 0.000 2.366 112 Q HA 0.337 4.677 4.340 0.000 0.000 0.356 112 Q C 0.862 176.874 176.000 0.019 0.000 0.866 112 Q CA -0.329 55.485 55.803 0.018 0.000 1.109 112 Q CB 0.437 29.186 28.738 0.019 0.000 1.361 112 Q HN 0.093 nan 8.270 nan 0.000 0.404 113 V N -0.275 119.650 119.914 0.019 0.000 2.278 113 V HA -0.332 3.788 4.120 0.000 0.000 0.251 113 V C 1.725 177.830 176.094 0.018 0.000 1.062 113 V CA 2.333 64.645 62.300 0.020 0.000 1.038 113 V CB -0.496 31.338 31.823 0.018 0.000 0.646 113 V HN 0.487 nan 8.190 nan 0.000 0.447 114 D N -0.104 120.305 120.400 0.015 0.000 2.123 114 D HA -0.152 4.488 4.640 0.000 0.000 0.200 114 D C 2.173 178.481 176.300 0.014 0.000 0.976 114 D CA 1.271 55.279 54.000 0.013 0.000 0.831 114 D CB -0.160 40.647 40.800 0.011 0.000 0.974 114 D HN 0.443 nan 8.370 nan 0.000 0.469 115 K N 0.304 120.713 120.400 0.015 0.000 2.063 115 K HA -0.138 4.182 4.320 0.000 0.000 0.208 115 K C 2.099 178.710 176.600 0.019 0.000 1.048 115 K CA 0.858 57.154 56.287 0.016 0.000 0.928 115 K CB 0.086 32.596 32.500 0.017 0.000 0.713 115 K HN -0.029 nan 8.250 nan 0.000 0.442 116 M N 0.349 119.962 119.600 0.021 0.000 2.064 116 M HA -0.115 4.365 4.480 0.000 0.000 0.260 116 M C 2.258 178.572 176.300 0.023 0.000 1.073 116 M CA 1.774 57.089 55.300 0.025 0.000 1.124 116 M CB -1.587 31.031 32.600 0.029 0.000 1.326 116 M HN 0.084 nan 8.290 nan 0.000 0.410 117 T N 1.789 116.355 114.554 0.020 0.000 2.714 117 T HA -0.187 4.163 4.350 0.000 0.000 0.268 117 T C 2.027 176.736 174.700 0.015 0.000 1.036 117 T CA 1.375 63.486 62.100 0.017 0.000 1.148 117 T CB -0.376 68.500 68.868 0.014 0.000 0.856 117 T HN 0.291 nan 8.240 nan 0.000 0.462 118 L N -0.031 121.201 121.223 0.014 0.000 2.127 118 L HA 0.120 4.460 4.340 0.000 0.000 0.203 118 L C 3.049 179.926 176.870 0.012 0.000 1.080 118 L CA 0.819 55.666 54.840 0.011 0.000 0.768 118 L CB -0.654 41.410 42.059 0.010 0.000 0.924 118 L HN 0.225 nan 8.230 nan 0.000 0.444 119 A N 0.195 123.024 122.820 0.015 0.000 1.873 119 A HA -0.198 4.122 4.320 0.000 0.000 0.218 119 A C 2.318 179.912 177.584 0.017 0.000 1.193 119 A CA 2.130 54.176 52.037 0.016 0.000 0.629 119 A CB -1.012 18.000 19.000 0.020 0.000 0.826 119 A HN 0.164 nan 8.150 nan 0.000 0.447 120 V N 0.086 120.012 119.914 0.021 0.000 2.250 120 V HA -0.286 3.835 4.120 0.000 0.000 0.250 120 V C 2.866 178.970 176.094 0.016 0.000 1.060 120 V CA 2.275 64.589 62.300 0.024 0.000 1.030 120 V CB -1.745 30.095 31.823 0.029 0.000 0.643 120 V HN 0.657 nan 8.190 nan 0.000 0.445 121 G N -0.468 108.339 108.800 0.012 0.000 2.513 121 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 121 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 121 G C 1.746 176.647 174.900 0.002 0.000 1.160 121 G CA 1.180 46.284 45.100 0.007 0.000 0.767 121 G HN 0.472 nan 8.290 nan 0.000 0.571 122 R N -0.399 120.102 120.500 0.002 0.000 2.092 122 R HA 0.129 4.469 4.340 0.000 0.000 0.231 122 R C 2.703 178.999 176.300 -0.006 0.000 1.119 122 R CA 0.796 56.895 56.100 -0.002 0.000 0.970 122 R CB -0.383 29.917 30.300 -0.000 0.000 0.864 122 R HN 0.349 nan 8.270 nan 0.000 0.440 123 L N 0.041 121.262 121.223 -0.003 0.000 2.005 123 L HA -0.136 4.205 4.340 0.000 0.000 0.207 123 L C 2.723 179.583 176.870 -0.017 0.000 1.072 123 L CA 1.345 56.179 54.840 -0.010 0.000 0.744 123 L CB -0.665 41.394 42.059 0.000 0.000 0.895 123 L HN 0.212 nan 8.230 nan 0.000 0.433 124 A N 0.068 122.883 122.820 -0.008 0.000 1.908 124 A HA -0.265 4.055 4.320 0.000 0.000 0.218 124 A C 1.857 179.430 177.584 -0.018 0.000 1.181 124 A CA 2.178 54.209 52.037 -0.011 0.000 0.627 124 A CB -0.726 18.276 19.000 0.003 0.000 0.818 124 A HN 0.394 nan 8.150 nan 0.000 0.445 125 D N -0.955 119.437 120.400 -0.014 0.000 2.315 125 D HA -0.061 4.579 4.640 0.000 0.000 0.211 125 D C 1.226 177.512 176.300 -0.024 0.000 0.977 125 D CA 0.972 54.962 54.000 -0.016 0.000 0.894 125 D CB -0.071 40.722 40.800 -0.012 0.000 0.910 125 D HN 0.221 nan 8.370 nan 0.000 0.490 126 V N -1.063 118.832 119.914 -0.031 0.000 3.319 126 V HA 0.308 4.428 4.120 0.000 0.000 0.317 126 V C 1.451 177.510 176.094 -0.058 0.000 1.411 126 V CA 0.647 62.922 62.300 -0.041 0.000 1.112 126 V CB 0.469 32.270 31.823 -0.037 0.000 1.031 126 V HN 0.353 nan 8.190 nan 0.000 0.448 127 G N 0.955 109.721 108.800 -0.056 0.000 2.176 127 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 127 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 127 G C 0.200 175.038 174.900 -0.102 0.000 0.979 127 G CA 0.213 45.269 45.100 -0.074 0.000 0.641 127 G HN 0.486 nan 8.290 nan 0.000 0.530 128 I N 0.987 121.502 120.570 -0.092 0.000 2.696 128 I HA 0.386 4.556 4.170 0.000 0.000 0.284 128 I C 0.798 176.857 176.117 -0.096 0.000 1.129 128 I CA -0.409 60.821 61.300 -0.115 0.000 1.410 128 I CB 0.874 38.828 38.000 -0.077 0.000 1.399 128 I HN 0.002 nan 8.210 nan 0.000 0.579 129 L N 6.383 127.512 121.223 -0.155 0.000 2.282 129 L HA 0.453 4.793 4.340 0.000 0.000 0.288 129 L C -0.514 176.404 176.870 0.079 0.000 1.033 129 L CA -0.623 54.188 54.840 -0.049 0.000 0.807 129 L CB 1.332 43.311 42.059 -0.134 0.000 1.209 129 L HN 0.260 nan 8.230 nan 0.000 0.423 130 V N 2.024 122.012 119.914 0.124 0.000 2.427 130 V HA 0.465 4.585 4.120 0.000 0.000 0.286 130 V C 0.085 176.280 176.094 0.168 0.000 1.034 130 V CA -0.307 62.065 62.300 0.121 0.000 0.893 130 V CB 1.678 33.552 31.823 0.084 0.000 0.982 130 V HN 0.793 nan 8.190 nan 0.000 0.452 131 S N 4.951 120.728 115.700 0.129 0.000 2.503 131 S HA 0.808 5.279 4.470 0.000 0.000 0.301 131 S C -0.955 173.717 174.600 0.120 0.000 1.087 131 S CA -0.636 57.654 58.200 0.150 0.000 1.042 131 S CB 0.955 64.205 63.200 0.083 0.000 1.043 131 S HN 0.549 nan 8.310 nan 0.000 0.489 132 L N 4.297 125.601 121.223 0.135 0.000 2.333 132 L HA 0.535 4.875 4.340 0.000 0.000 0.280 132 L C -0.552 176.429 176.870 0.185 0.000 1.004 132 L CA -0.712 54.207 54.840 0.131 0.000 0.820 132 L CB 1.319 43.435 42.059 0.095 0.000 1.247 132 L HN 0.687 nan 8.230 nan 0.000 0.416 133 F N 6.106 126.060 119.950 0.006 0.000 2.462 133 F HA 0.483 5.010 4.527 -0.001 0.000 0.360 133 F C 0.191 175.997 175.800 0.010 0.000 1.134 133 F CA -0.670 57.330 58.000 -0.001 0.000 1.148 133 F CB 0.286 39.257 39.000 -0.048 0.000 1.147 133 F HN 0.388 nan 8.300 nan 0.000 0.550 134 I N 1.889 122.356 120.570 -0.170 0.000 3.067 134 I HA 0.548 4.718 4.170 0.000 0.000 0.312 134 I C -0.747 175.231 176.117 -0.232 0.000 1.073 134 I CA -1.243 59.947 61.300 -0.184 0.000 1.016 134 I CB 1.517 39.500 38.000 -0.028 0.000 1.227 134 I HN 0.213 nan 8.210 nan 0.000 0.456 135 D N 1.893 122.211 120.400 -0.138 0.000 2.358 135 D HA 0.299 4.939 4.640 0.000 0.000 0.244 135 D C 0.002 176.274 176.300 -0.047 0.000 1.163 135 D CA -0.083 53.862 54.000 -0.091 0.000 0.945 135 D CB 1.348 42.108 40.800 -0.066 0.000 1.152 135 D HN 0.738 nan 8.370 nan 0.000 0.451 136 A N 1.386 124.176 122.820 -0.051 0.000 2.805 136 A HA 0.195 4.515 4.320 0.000 0.000 0.301 136 A C -0.206 177.335 177.584 -0.073 0.000 1.557 136 A CA 0.010 52.028 52.037 -0.031 0.000 1.254 136 A CB -0.260 18.713 19.000 -0.044 0.000 1.114 136 A HN 0.386 nan 8.150 nan 0.000 0.553 137 D N 2.153 122.547 120.400 -0.010 0.000 2.891 137 D HA 0.235 4.875 4.640 0.000 0.000 0.224 137 D C -0.094 176.292 176.300 0.143 0.000 1.321 137 D CA -0.459 53.521 54.000 -0.033 0.000 0.929 137 D CB 0.627 41.416 40.800 -0.018 0.000 1.551 137 D HN 0.131 nan 8.370 nan 0.000 0.574 138 F N 2.231 122.153 119.950 -0.047 0.000 2.216 138 F HA 0.012 4.539 4.527 0.000 0.000 0.300 138 F C 2.473 178.307 175.800 0.057 0.000 1.085 138 F CA 0.708 58.676 58.000 -0.053 0.000 1.326 138 F CB -0.556 38.236 39.000 -0.347 0.000 1.027 138 F HN 0.432 nan 8.300 nan 0.000 0.497 139 R N 0.181 120.796 120.500 0.191 0.000 2.092 139 R HA -0.130 4.210 4.340 0.000 0.000 0.231 139 R C 2.067 178.434 176.300 0.111 0.000 1.119 139 R CA 1.068 57.243 56.100 0.126 0.000 0.970 139 R CB -0.040 30.301 30.300 0.069 0.000 0.864 139 R HN 0.221 nan 8.270 nan 0.000 0.440 140 Q N 0.189 120.049 119.800 0.100 0.000 2.230 140 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 140 Q C 2.144 178.202 176.000 0.096 0.000 0.963 140 Q CA 0.931 56.780 55.803 0.076 0.000 0.866 140 Q CB 0.006 28.771 28.738 0.046 0.000 0.931 140 Q HN 0.415 nan 8.270 nan 0.000 0.452 141 I N 1.153 121.816 120.570 0.155 0.000 2.252 141 I HA -0.262 3.908 4.170 0.000 0.000 0.245 141 I C 1.664 177.843 176.117 0.102 0.000 1.102 141 I CA 1.127 62.520 61.300 0.154 0.000 1.385 141 I CB -0.091 38.075 38.000 0.275 0.000 1.064 141 I HN 0.046 nan 8.210 nan 0.000 0.414 142 D N 0.820 121.302 120.400 0.137 0.000 2.117 142 D HA -0.138 4.502 4.640 0.000 0.000 0.198 142 D C 2.292 178.621 176.300 0.048 0.000 0.982 142 D CA 1.502 55.551 54.000 0.082 0.000 0.828 142 D CB -0.266 40.601 40.800 0.112 0.000 0.967 142 D HN 0.324 nan 8.370 nan 0.000 0.464 143 A N 1.138 123.992 122.820 0.058 0.000 1.917 143 A HA -0.172 4.148 4.320 0.000 0.000 0.219 143 A C 2.319 179.923 177.584 0.034 0.000 1.182 143 A CA 2.634 54.696 52.037 0.042 0.000 0.633 143 A CB -0.807 18.219 19.000 0.044 0.000 0.819 143 A HN 0.258 nan 8.150 nan 0.000 0.448 144 A N -0.787 122.056 122.820 0.038 0.000 1.930 144 A HA 0.066 4.386 4.320 0.000 0.000 0.217 144 A C 2.233 179.829 177.584 0.020 0.000 1.175 144 A CA 1.657 53.715 52.037 0.036 0.000 0.627 144 A CB -0.869 18.159 19.000 0.045 0.000 0.815 144 A HN 0.394 nan 8.150 nan 0.000 0.443 145 V N -0.002 119.914 119.914 0.003 0.000 2.255 145 V HA -0.280 3.840 4.120 0.000 0.000 0.247 145 V C 3.065 179.154 176.094 -0.007 0.000 1.051 145 V CA 2.074 64.364 62.300 -0.018 0.000 1.018 145 V CB -1.339 30.454 31.823 -0.048 0.000 0.641 145 V HN 0.599 nan 8.190 nan 0.000 0.445 146 A N -0.075 122.745 122.820 0.000 0.000 2.024 146 A HA -0.102 4.218 4.320 0.000 0.000 0.220 146 A C 2.318 179.907 177.584 0.010 0.000 1.164 146 A CA 1.944 53.984 52.037 0.004 0.000 0.643 146 A CB -0.700 18.306 19.000 0.010 0.000 0.806 146 A HN 0.625 nan 8.150 nan 0.000 0.451 147 A N -1.806 121.023 122.820 0.016 0.000 2.121 147 A HA 0.332 4.652 4.320 0.000 0.000 0.218 147 A C 2.048 179.644 177.584 0.020 0.000 1.154 147 A CA 1.460 53.509 52.037 0.020 0.000 0.679 147 A CB -0.964 18.053 19.000 0.029 0.000 0.795 147 A HN 1.921 nan 8.150 nan 0.000 0.458 148 G N -2.206 106.603 108.800 0.016 0.000 2.159 148 G HA2 0.058 4.018 3.960 0.000 0.000 0.256 148 G HA3 0.058 4.018 3.960 0.000 0.000 0.256 148 G C 0.406 175.324 174.900 0.031 0.000 0.977 148 G CA 0.351 45.461 45.100 0.016 0.000 0.652 148 G HN 1.660 nan 8.290 nan 0.000 0.531 149 A N 0.968 123.813 122.820 0.042 0.000 2.444 149 A HA 0.629 4.949 4.320 0.000 0.000 0.273 149 A C 0.079 177.711 177.584 0.079 0.000 1.136 149 A CA -0.252 51.829 52.037 0.073 0.000 0.799 149 A CB 0.518 19.567 19.000 0.082 0.000 1.081 149 A HN 0.181 nan 8.150 nan 0.000 0.509 150 P HA -0.077 nan 4.420 nan 0.000 0.223 150 P C -0.316 177.007 177.300 0.039 0.000 1.151 150 P CA 1.359 64.519 63.100 0.100 0.000 0.787 150 P CB 0.081 31.902 31.700 0.202 0.000 0.788 151 Y N -0.175 120.139 120.300 0.022 0.000 2.499 151 Y HA 0.486 5.036 4.550 0.000 0.000 0.347 151 Y C 0.776 176.691 175.900 0.025 0.000 0.987 151 Y CA -1.265 56.842 58.100 0.012 0.000 1.044 151 Y CB 1.955 40.431 38.460 0.028 0.000 1.245 151 Y HN -0.246 nan 8.280 nan 0.000 0.461 152 I N -1.218 119.453 120.570 0.168 0.000 3.002 152 I HA 0.724 4.894 4.170 0.000 0.000 0.310 152 I C -1.289 174.933 176.117 0.176 0.000 1.087 152 I CA -1.032 60.359 61.300 0.151 0.000 1.017 152 I CB 2.571 40.629 38.000 0.096 0.000 1.226 152 I HN 0.561 nan 8.210 nan 0.000 0.443 153 E N 3.186 123.504 120.200 0.197 0.000 2.241 153 E HA 0.529 4.879 4.350 0.000 0.000 0.263 153 E C -1.589 175.162 176.600 0.251 0.000 0.882 153 E CA -0.719 55.831 56.400 0.250 0.000 0.769 153 E CB 2.050 31.933 29.700 0.305 0.000 1.185 153 E HN 0.633 nan 8.360 nan 0.000 0.415 154 I N 3.536 124.215 120.570 0.180 0.000 2.365 154 I HA 0.092 4.262 4.170 0.000 0.000 0.291 154 I C 0.092 176.305 176.117 0.159 0.000 1.004 154 I CA -0.707 60.649 61.300 0.093 0.000 1.311 154 I CB 0.688 38.730 38.000 0.069 0.000 1.401 154 I HN 0.537 nan 8.210 nan 0.000 0.491 155 H N 5.372 124.323 119.070 -0.200 0.000 3.017 155 H HA 0.069 4.625 4.556 -0.000 0.000 0.276 155 H C 0.810 176.162 175.328 0.040 0.000 1.062 155 H CA -0.632 55.293 56.048 -0.206 0.000 1.486 155 H CB 0.614 29.984 29.762 -0.653 0.000 1.507 155 H HN 0.652 nan 8.280 nan 0.000 0.508 156 T N 0.795 115.558 114.554 0.349 0.000 3.272 156 T HA 0.141 4.491 4.350 0.000 0.000 0.250 156 T C 1.962 176.762 174.700 0.167 0.000 1.082 156 T CA 0.039 62.270 62.100 0.217 0.000 0.968 156 T CB -0.055 68.971 68.868 0.264 0.000 1.015 156 T HN 0.567 nan 8.240 nan 0.000 0.563 157 G N 1.988 110.713 108.800 -0.126 0.000 2.453 157 G HA2 -0.017 3.943 3.960 0.000 0.000 0.215 157 G HA3 -0.017 3.943 3.960 0.000 0.000 0.215 157 G C 1.834 176.674 174.900 -0.099 0.000 1.201 157 G CA 0.603 45.645 45.100 -0.097 0.000 0.784 157 G HN 0.663 nan 8.290 nan 0.000 0.545 158 A N 0.124 122.819 122.820 -0.210 0.000 1.917 158 A HA -0.173 4.147 4.320 0.000 0.000 0.219 158 A C 2.240 179.810 177.584 -0.024 0.000 1.182 158 A CA 2.030 54.007 52.037 -0.100 0.000 0.633 158 A CB -0.872 18.063 19.000 -0.110 0.000 0.819 158 A HN 0.629 nan 8.150 nan 0.000 0.448 159 Y N 0.445 120.700 120.300 -0.074 0.000 2.165 159 Y HA -0.116 4.434 4.550 0.000 0.000 0.286 159 Y C 2.540 178.443 175.900 0.004 0.000 1.155 159 Y CA 1.599 59.683 58.100 -0.027 0.000 1.164 159 Y CB -0.388 38.064 38.460 -0.014 0.000 0.978 159 Y HN 0.308 nan 8.280 nan 0.000 0.513 160 A N -0.143 122.580 122.820 -0.162 0.000 1.969 160 A HA -0.132 4.188 4.320 0.000 0.000 0.218 160 A C 1.631 179.126 177.584 -0.148 0.000 1.169 160 A CA 1.868 53.794 52.037 -0.185 0.000 0.635 160 A CB -0.511 18.519 19.000 0.050 0.000 0.810 160 A HN 0.559 nan 8.150 nan 0.000 0.445 161 D N -0.233 120.114 120.400 -0.089 0.000 2.354 161 D HA 0.271 4.912 4.640 0.000 0.000 0.209 161 D C 0.923 177.182 176.300 -0.067 0.000 1.015 161 D CA 0.707 54.677 54.000 -0.051 0.000 0.867 161 D CB -0.324 40.466 40.800 -0.016 0.000 0.933 161 D HN 0.385 nan 8.370 nan 0.000 0.520 162 A N 1.202 123.963 122.820 -0.098 0.000 2.592 162 A HA 0.023 4.343 4.320 0.000 0.000 0.250 162 A C 1.629 179.172 177.584 -0.068 0.000 1.017 162 A CA 0.576 52.564 52.037 -0.081 0.000 0.794 162 A CB 0.102 19.044 19.000 -0.096 0.000 0.917 162 A HN 0.204 nan 8.150 nan 0.000 0.515 163 S N 1.850 117.524 115.700 -0.043 0.000 2.406 163 S HA 0.035 4.505 4.470 0.000 0.000 0.228 163 S C 1.054 175.636 174.600 -0.030 0.000 1.020 163 S CA 1.070 59.251 58.200 -0.032 0.000 0.965 163 S CB -0.520 62.667 63.200 -0.022 0.000 0.798 163 S HN 1.511 nan 8.310 nan 0.000 0.488 164 T N -1.858 112.679 114.554 -0.028 0.000 2.916 164 T HA 0.568 4.918 4.350 0.000 0.000 0.292 164 T C 0.979 175.668 174.700 -0.017 0.000 1.064 164 T CA -0.570 61.518 62.100 -0.020 0.000 1.011 164 T CB 1.549 70.409 68.868 -0.014 0.000 1.152 164 T HN -0.152 nan 8.240 nan 0.000 0.510 165 V N 1.922 121.831 119.914 -0.009 0.000 2.332 165 V HA -0.074 4.047 4.120 0.000 0.000 0.248 165 V C 2.524 178.622 176.094 0.006 0.000 1.055 165 V CA 2.171 64.472 62.300 0.001 0.000 1.038 165 V CB -0.975 30.850 31.823 0.004 0.000 0.651 165 V HN 0.810 nan 8.190 nan 0.000 0.450 166 L N -0.469 120.755 121.223 0.002 0.000 2.027 166 L HA -0.159 4.181 4.340 0.000 0.000 0.206 166 L C 2.567 179.440 176.870 0.005 0.000 1.074 166 L CA 1.849 56.692 54.840 0.004 0.000 0.745 166 L CB -0.337 41.721 42.059 -0.001 0.000 0.898 166 L HN 0.334 nan 8.230 nan 0.000 0.433 167 E N -0.176 120.023 120.200 -0.003 0.000 2.049 167 E HA -0.339 4.011 4.350 0.000 0.000 0.198 167 E C 2.315 178.920 176.600 0.009 0.000 1.007 167 E CA 1.701 58.098 56.400 -0.005 0.000 0.809 167 E CB -0.069 29.620 29.700 -0.017 0.000 0.749 167 E HN 0.371 nan 8.360 nan 0.000 0.450 168 R N 0.516 121.019 120.500 0.006 0.000 2.094 168 R HA -0.270 4.070 4.340 0.000 0.000 0.239 168 R C 2.516 178.883 176.300 0.112 0.000 1.137 168 R CA 2.248 58.368 56.100 0.033 0.000 0.943 168 R CB -0.230 30.070 30.300 -0.000 0.000 0.850 168 R HN 0.087 nan 8.270 nan 0.000 0.433 169 Q N 0.093 119.936 119.800 0.071 0.000 2.077 169 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 169 Q C 1.809 177.838 176.000 0.049 0.000 0.989 169 Q CA 2.518 58.358 55.803 0.062 0.000 0.853 169 Q CB -0.418 28.342 28.738 0.036 0.000 0.907 169 Q HN 0.426 nan 8.270 nan 0.000 0.418 170 A N 0.390 123.229 122.820 0.031 0.000 1.858 170 A HA -0.204 4.116 4.320 0.000 0.000 0.216 170 A C 2.040 179.633 177.584 0.015 0.000 1.190 170 A CA 1.681 53.725 52.037 0.010 0.000 0.617 170 A CB -0.815 18.182 19.000 -0.004 0.000 0.827 170 A HN 0.484 nan 8.150 nan 0.000 0.443 171 E N -0.293 119.932 120.200 0.042 0.000 2.070 171 E HA -0.215 4.135 4.350 0.000 0.000 0.197 171 E C 1.948 178.592 176.600 0.074 0.000 1.004 171 E CA 1.342 57.780 56.400 0.064 0.000 0.805 171 E CB -0.815 28.956 29.700 0.118 0.000 0.744 171 E HN 0.516 nan 8.360 nan 0.000 0.451 172 L N 0.559 121.856 121.223 0.122 0.000 2.012 172 L HA -0.137 4.203 4.340 0.000 0.000 0.210 172 L C 2.443 179.297 176.870 -0.026 0.000 1.073 172 L CA 1.991 56.837 54.840 0.009 0.000 0.748 172 L CB -0.485 41.606 42.059 0.054 0.000 0.891 172 L HN 0.176 nan 8.230 nan 0.000 0.431 173 M N -1.388 118.210 119.600 -0.002 0.000 2.229 173 M HA -0.214 4.266 4.480 0.000 0.000 0.264 173 M C 2.403 178.686 176.300 -0.028 0.000 1.063 173 M CA 1.444 56.736 55.300 -0.012 0.000 1.114 173 M CB -0.097 32.499 32.600 -0.008 0.000 1.387 173 M HN 0.210 nan 8.290 nan 0.000 0.420 174 R N 0.311 120.786 120.500 -0.042 0.000 2.073 174 R HA -0.086 4.254 4.340 0.000 0.000 0.234 174 R C 2.052 178.320 176.300 -0.054 0.000 1.134 174 R CA 1.957 58.011 56.100 -0.077 0.000 0.952 174 R CB -0.435 29.815 30.300 -0.083 0.000 0.850 174 R HN 0.434 nan 8.270 nan 0.000 0.433 175 I N 0.345 120.890 120.570 -0.041 0.000 2.163 175 I HA -0.300 3.871 4.170 0.000 0.000 0.243 175 I C 2.578 178.693 176.117 -0.002 0.000 1.085 175 I CA 1.321 62.603 61.300 -0.031 0.000 1.347 175 I CB -0.484 37.469 38.000 -0.079 0.000 1.044 175 I HN 0.244 nan 8.210 nan 0.000 0.408 176 A N 0.909 123.721 122.820 -0.014 0.000 1.865 176 A HA -0.276 4.044 4.320 0.000 0.000 0.217 176 A C 2.344 179.964 177.584 0.061 0.000 1.191 176 A CA 2.043 54.086 52.037 0.009 0.000 0.623 176 A CB -0.583 18.416 19.000 -0.001 0.000 0.826 176 A HN 0.315 nan 8.150 nan 0.000 0.444 177 K N -0.602 119.845 120.400 0.078 0.000 2.057 177 K HA -0.060 4.260 4.320 0.000 0.000 0.207 177 K C 2.315 179.124 176.600 0.348 0.000 1.049 177 K CA 1.166 57.561 56.287 0.180 0.000 0.931 177 K CB -0.325 32.250 32.500 0.125 0.000 0.714 177 K HN 0.461 nan 8.250 nan 0.000 0.440 178 A N 1.259 124.248 122.820 0.281 0.000 1.902 178 A HA -0.144 4.176 4.320 0.000 0.000 0.217 178 A C 2.342 180.084 177.584 0.263 0.000 1.181 178 A CA 1.907 54.175 52.037 0.385 0.000 0.623 178 A CB -0.816 18.298 19.000 0.191 0.000 0.818 178 A HN 0.353 nan 8.150 nan 0.000 0.443 179 A N -0.940 121.968 122.820 0.147 0.000 1.883 179 A HA -0.140 4.180 4.320 0.000 0.000 0.217 179 A C 2.323 179.956 177.584 0.082 0.000 1.186 179 A CA 2.470 54.560 52.037 0.089 0.000 0.624 179 A CB -1.427 17.603 19.000 0.050 0.000 0.822 179 A HN 0.436 nan 8.150 nan 0.000 0.444 180 T N -1.703 112.914 114.554 0.104 0.000 2.720 180 T HA -0.180 4.170 4.350 0.000 0.000 0.268 180 T C 1.814 176.560 174.700 0.077 0.000 1.037 180 T CA 1.784 63.933 62.100 0.081 0.000 1.144 180 T CB -0.416 68.506 68.868 0.090 0.000 0.864 180 T HN 0.549 nan 8.240 nan 0.000 0.444 181 Y N 1.989 122.261 120.300 -0.047 0.000 2.133 181 Y HA 0.020 4.570 4.550 -0.000 0.000 0.287 181 Y C 2.563 178.384 175.900 -0.133 0.000 1.134 181 Y CA 0.834 58.816 58.100 -0.196 0.000 1.133 181 Y CB -0.958 37.195 38.460 -0.512 0.000 0.987 181 Y HN 0.173 nan 8.280 nan 0.000 0.502 182 A N 0.536 123.330 122.820 -0.043 0.000 1.892 182 A HA -0.222 4.098 4.320 0.000 0.000 0.218 182 A C 2.459 179.946 177.584 -0.163 0.000 1.188 182 A CA 2.483 54.450 52.037 -0.116 0.000 0.631 182 A CB -1.614 17.386 19.000 -0.001 0.000 0.822 182 A HN 0.612 nan 8.150 nan 0.000 0.447 183 A N -0.612 122.143 122.820 -0.107 0.000 1.877 183 A HA 0.121 4.441 4.320 0.000 0.000 0.216 183 A C 2.507 180.010 177.584 -0.135 0.000 1.186 183 A CA 2.068 54.039 52.037 -0.109 0.000 0.620 183 A CB -1.601 17.361 19.000 -0.063 0.000 0.822 183 A HN 0.883 nan 8.150 nan 0.000 0.443 184 G N 0.422 109.132 108.800 -0.151 0.000 2.599 184 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 184 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 184 G C 1.331 176.103 174.900 -0.213 0.000 1.193 184 G CA 1.148 46.145 45.100 -0.172 0.000 0.778 184 G HN 0.596 nan 8.290 nan 0.000 0.589 185 K N 1.161 121.370 120.400 -0.317 0.000 2.632 185 K HA 0.171 4.491 4.320 0.000 0.000 0.196 185 K C 1.537 178.023 176.600 -0.190 0.000 1.023 185 K CA 0.555 56.672 56.287 -0.283 0.000 1.098 185 K CB -0.169 32.089 32.500 -0.403 0.000 0.862 185 K HN 0.532 nan 8.250 nan 0.000 0.504 186 G N 1.499 110.201 108.800 -0.163 0.000 2.159 186 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 186 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 186 G C 0.085 174.895 174.900 -0.151 0.000 0.977 186 G CA -0.182 44.837 45.100 -0.134 0.000 0.652 186 G HN 0.249 nan 8.290 nan 0.000 0.531 187 L N -0.018 121.107 121.223 -0.163 0.000 2.397 187 L HA 0.508 4.848 4.340 0.000 0.000 0.271 187 L C 0.731 177.451 176.870 -0.251 0.000 1.148 187 L CA -0.678 54.051 54.840 -0.184 0.000 0.825 187 L CB 0.757 42.737 42.059 -0.131 0.000 1.117 187 L HN -0.080 nan 8.230 nan 0.000 0.456 188 K N 1.623 121.755 120.400 -0.447 0.000 2.249 188 K HA 0.455 4.775 4.320 0.000 0.000 0.280 188 K C -0.992 175.378 176.600 -0.383 0.000 1.033 188 K CA -0.212 55.700 56.287 -0.624 0.000 0.946 188 K CB 1.394 33.028 32.500 -1.444 0.000 1.005 188 K HN 0.219 nan 8.250 nan 0.000 0.469 189 V N 4.280 124.105 119.914 -0.148 0.000 2.444 189 V HA 0.391 4.511 4.120 0.000 0.000 0.294 189 V C -0.528 175.632 176.094 0.110 0.000 1.022 189 V CA -1.062 61.243 62.300 0.008 0.000 0.850 189 V CB 1.587 33.417 31.823 0.011 0.000 0.992 189 V HN 0.684 nan 8.190 nan 0.000 0.426 190 N N 2.362 121.151 118.700 0.147 0.000 2.432 190 N HA 0.913 5.653 4.740 0.000 0.000 0.292 190 N C -0.443 175.141 175.510 0.123 0.000 1.193 190 N CA -0.385 52.749 53.050 0.140 0.000 0.878 190 N CB 2.223 40.790 38.487 0.134 0.000 1.252 190 N HN 0.882 nan 8.380 nan 0.000 0.520 191 A N -0.838 122.045 122.820 0.104 0.000 2.539 191 A HA 0.932 5.252 4.320 0.000 0.000 0.296 191 A C -0.445 177.226 177.584 0.145 0.000 1.073 191 A CA -0.243 51.875 52.037 0.135 0.000 0.700 191 A CB 1.605 20.652 19.000 0.077 0.000 1.296 191 A HN 0.765 nan 8.150 nan 0.000 0.405 192 G N -0.005 108.946 108.800 0.252 0.000 2.368 192 G HA2 0.602 4.562 3.960 0.000 0.000 0.293 192 G HA3 0.602 4.562 3.960 0.000 0.000 0.293 192 G C -1.136 174.026 174.900 0.437 0.000 1.467 192 G CA 0.158 45.392 45.100 0.223 0.000 0.804 192 G HN 2.034 nan 8.290 nan 0.000 0.535 193 H N -1.131 118.064 119.070 0.209 0.000 5.265 193 H HA 0.065 4.621 4.556 -0.001 0.000 0.650 193 H C 1.009 176.483 175.328 0.243 0.000 1.487 193 H CA 1.593 57.801 56.048 0.266 0.000 1.259 193 H CB -0.893 29.180 29.762 0.519 0.000 3.184 193 H HN 2.653 nan 8.280 nan 0.000 0.545 194 G N 3.475 112.335 108.800 0.099 0.000 2.162 194 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 194 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 194 G C 0.553 175.539 174.900 0.144 0.000 0.976 194 G CA 0.343 45.545 45.100 0.170 0.000 0.655 194 G HN 0.510 nan 8.290 nan 0.000 0.533 195 L N 1.293 122.586 121.223 0.118 0.000 2.426 195 L HA 0.580 4.920 4.340 0.000 0.000 0.271 195 L C 1.262 178.140 176.870 0.013 0.000 1.169 195 L CA 0.567 55.461 54.840 0.089 0.000 0.836 195 L CB 1.003 43.095 42.059 0.055 0.000 1.112 195 L HN 0.475 nan 8.230 nan 0.000 0.465 196 T N -2.151 112.400 114.554 -0.004 0.000 2.831 196 T HA 0.321 4.671 4.350 0.000 0.000 0.287 196 T C 0.658 175.240 174.700 -0.196 0.000 1.070 196 T CA -0.583 61.489 62.100 -0.046 0.000 1.010 196 T CB 0.568 69.496 68.868 0.101 0.000 1.264 196 T HN 0.340 nan 8.240 nan 0.000 0.532 197 Y N -0.209 119.990 120.300 -0.168 0.000 2.639 197 Y HA 0.040 4.589 4.550 -0.000 0.000 0.297 197 Y C 2.262 177.837 175.900 -0.542 0.000 1.151 197 Y CA 0.993 58.873 58.100 -0.365 0.000 1.335 197 Y CB -0.291 37.881 38.460 -0.479 0.000 0.994 197 Y HN 0.654 nan 8.280 nan 0.000 0.548 198 H N -1.640 117.517 119.070 0.145 0.000 2.986 198 H HA 0.197 4.753 4.556 -0.000 0.000 0.267 198 H C 0.695 176.072 175.328 0.083 0.000 1.072 198 H CA 0.626 56.736 56.048 0.104 0.000 1.202 198 H CB 0.108 29.923 29.762 0.089 0.000 1.535 198 H HN 0.619 nan 8.280 nan 0.000 0.522 199 N N -0.115 118.675 118.700 0.151 0.000 2.143 199 N HA 0.003 4.743 4.740 0.000 0.000 0.222 199 N C 1.176 176.823 175.510 0.229 0.000 1.264 199 N CA 0.108 53.273 53.050 0.191 0.000 0.897 199 N CB 0.410 38.974 38.487 0.128 0.000 1.092 199 N HN -0.122 nan 8.380 nan 0.000 0.516 200 V N 1.579 121.554 119.914 0.102 0.000 2.427 200 V HA -0.210 3.910 4.120 0.000 0.000 0.248 200 V C 2.351 178.465 176.094 0.033 0.000 1.051 200 V CA 1.964 64.292 62.300 0.047 0.000 1.048 200 V CB -0.300 31.492 31.823 -0.052 0.000 0.666 200 V HN 0.246 nan 8.190 nan 0.000 0.456 201 Q N -0.104 119.721 119.800 0.042 0.000 2.077 201 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 201 Q C -0.064 175.945 176.000 0.015 0.000 0.989 201 Q CA 2.905 58.724 55.803 0.027 0.000 0.853 201 Q CB -1.041 27.720 28.738 0.039 0.000 0.907 201 Q HN 0.550 nan 8.270 nan 0.000 0.418 202 P HA -0.151 nan 4.420 nan 0.000 0.218 202 P C 0.678 177.918 177.300 -0.100 0.000 1.149 202 P CA 1.021 64.115 63.100 -0.011 0.000 0.817 202 P CB 0.040 31.766 31.700 0.042 0.000 0.785 203 I N -0.497 119.983 120.570 -0.150 0.000 2.353 203 I HA -0.102 4.068 4.170 0.000 0.000 0.248 203 I C 2.183 178.249 176.117 -0.084 0.000 1.119 203 I CA 1.170 62.362 61.300 -0.179 0.000 1.417 203 I CB -1.920 35.971 38.000 -0.182 0.000 1.078 203 I HN -0.100 nan 8.210 nan 0.000 0.421 204 A N 0.898 123.686 122.820 -0.052 0.000 2.019 204 A HA -0.062 4.258 4.320 0.000 0.000 0.219 204 A C 2.466 180.033 177.584 -0.029 0.000 1.164 204 A CA 1.722 53.737 52.037 -0.037 0.000 0.644 204 A CB -0.565 18.417 19.000 -0.029 0.000 0.805 204 A HN 0.403 nan 8.150 nan 0.000 0.449 205 A N -0.499 122.304 122.820 -0.028 0.000 2.067 205 A HA 0.295 4.615 4.320 0.000 0.000 0.217 205 A C 0.984 178.558 177.584 -0.017 0.000 1.156 205 A CA -0.048 51.979 52.037 -0.017 0.000 0.683 205 A CB -0.440 18.554 19.000 -0.011 0.000 0.808 205 A HN 0.437 nan 8.150 nan 0.000 0.455 206 L N 0.576 121.783 121.223 -0.027 0.000 2.615 206 L HA 0.041 4.381 4.340 0.000 0.000 0.271 206 L C -1.452 175.414 176.870 -0.007 0.000 1.183 206 L CA -1.176 53.653 54.840 -0.019 0.000 0.933 206 L CB 0.283 42.325 42.059 -0.029 0.000 1.199 206 L HN 0.130 nan 8.230 nan 0.000 0.487 207 P HA -0.176 nan 4.420 nan 0.000 0.217 207 P C 0.895 178.201 177.300 0.009 0.000 1.148 207 P CA 1.183 64.285 63.100 0.004 0.000 0.828 207 P CB 0.329 32.031 31.700 0.004 0.000 0.783 208 E N -1.908 118.299 120.200 0.011 0.000 2.299 208 E HA 0.021 4.371 4.350 0.000 0.000 0.193 208 E C 0.654 177.274 176.600 0.033 0.000 0.998 208 E CA 0.324 56.733 56.400 0.015 0.000 0.851 208 E CB -0.506 29.201 29.700 0.011 0.000 0.795 208 E HN 0.152 nan 8.360 nan 0.000 0.492 209 M N 0.804 120.421 119.600 0.030 0.000 2.251 209 M HA -0.044 4.437 4.480 0.000 0.000 0.343 209 M C 1.207 177.553 176.300 0.077 0.000 1.245 209 M CA 0.935 56.263 55.300 0.045 0.000 1.061 209 M CB 0.173 32.780 32.600 0.013 0.000 1.723 209 M HN 0.206 nan 8.290 nan 0.000 0.449 210 H N 1.778 120.851 119.070 0.004 0.000 2.368 210 H HA 0.277 4.832 4.556 -0.000 0.000 0.311 210 H C -0.341 174.993 175.328 0.011 0.000 1.042 210 H CA 0.520 56.579 56.048 0.019 0.000 1.377 210 H CB 0.975 30.766 29.762 0.050 0.000 1.473 210 H HN 0.742 nan 8.280 nan 0.000 0.593 211 E N 0.865 121.069 120.200 0.007 0.000 2.272 211 E HA 0.362 4.712 4.350 0.000 0.000 0.269 211 E C -1.335 175.244 176.600 -0.036 0.000 0.877 211 E CA -0.624 55.719 56.400 -0.094 0.000 0.755 211 E CB 2.131 31.765 29.700 -0.111 0.000 1.192 211 E HN 0.246 nan 8.360 nan 0.000 0.422 212 L N 3.739 124.926 121.223 -0.060 0.000 2.275 212 L HA 0.426 4.766 4.340 0.000 0.000 0.288 212 L C -0.290 176.544 176.870 -0.059 0.000 1.046 212 L CA -0.904 53.912 54.840 -0.040 0.000 0.805 212 L CB 1.041 43.074 42.059 -0.045 0.000 1.193 212 L HN 0.454 nan 8.230 nan 0.000 0.426 213 N N 5.366 124.038 118.700 -0.046 0.000 2.437 213 N HA 0.592 5.332 4.740 0.000 0.000 0.259 213 N C -0.806 174.661 175.510 -0.073 0.000 0.983 213 N CA -0.141 52.862 53.050 -0.077 0.000 0.937 213 N CB 2.041 40.467 38.487 -0.102 0.000 1.122 213 N HN 0.466 nan 8.380 nan 0.000 0.499 214 I N 0.305 120.821 120.570 -0.091 0.000 2.610 214 I HA 0.357 4.527 4.170 0.000 0.000 0.289 214 I C 0.762 176.826 176.117 -0.089 0.000 1.163 214 I CA -0.625 60.622 61.300 -0.088 0.000 1.044 214 I CB 2.311 40.249 38.000 -0.104 0.000 1.251 214 I HN 0.527 nan 8.210 nan 0.000 0.424 215 G N 2.822 111.578 108.800 -0.072 0.000 2.451 215 G HA2 -0.003 3.957 3.960 0.000 0.000 0.188 215 G HA3 -0.003 3.957 3.960 0.000 0.000 0.188 215 G C 1.196 176.124 174.900 0.047 0.000 1.512 215 G CA 0.201 45.266 45.100 -0.058 0.000 0.679 215 G HN 0.678 nan 8.290 nan 0.000 0.640 216 H N 1.096 120.187 119.070 0.034 0.000 2.353 216 H HA -0.125 4.431 4.556 0.001 0.000 0.298 216 H C 2.711 178.103 175.328 0.107 0.000 1.103 216 H CA 1.789 57.939 56.048 0.170 0.000 1.293 216 H CB 0.082 29.954 29.762 0.184 0.000 1.372 216 H HN 0.303 nan 8.280 nan 0.000 0.501 217 A N 0.932 123.784 122.820 0.053 0.000 1.898 217 A HA -0.099 4.221 4.320 0.000 0.000 0.216 217 A C 2.686 180.344 177.584 0.124 0.000 1.181 217 A CA 1.247 53.320 52.037 0.060 0.000 0.620 217 A CB -0.662 18.373 19.000 0.059 0.000 0.819 217 A HN 0.404 nan 8.150 nan 0.000 0.442 218 I N 0.138 120.751 120.570 0.072 0.000 2.113 218 I HA -0.249 3.921 4.170 0.000 0.000 0.238 218 I C 2.157 178.315 176.117 0.069 0.000 1.070 218 I CA 1.077 62.453 61.300 0.126 0.000 1.332 218 I CB -0.392 37.632 38.000 0.040 0.000 1.044 218 I HN 0.220 nan 8.210 nan 0.000 0.402 219 I N 1.226 121.804 120.570 0.013 0.000 2.248 219 I HA -0.241 3.929 4.170 0.000 0.000 0.248 219 I C 2.652 178.734 176.117 -0.057 0.000 1.107 219 I CA 1.903 63.201 61.300 -0.004 0.000 1.373 219 I CB -2.273 35.750 38.000 0.038 0.000 1.055 219 I HN 0.287 nan 8.210 nan 0.000 0.418 220 G N -0.252 108.460 108.800 -0.146 0.000 2.408 220 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 220 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 220 G C 1.617 176.477 174.900 -0.068 0.000 1.150 220 G CA 0.667 45.666 45.100 -0.169 0.000 0.776 220 G HN 0.362 nan 8.290 nan 0.000 0.542 221 Q N 0.784 120.572 119.800 -0.019 0.000 2.083 221 Q HA 0.219 4.559 4.340 0.000 0.000 0.198 221 Q C 2.678 178.649 176.000 -0.047 0.000 0.969 221 Q CA 1.642 57.406 55.803 -0.065 0.000 0.838 221 Q CB -0.647 28.000 28.738 -0.152 0.000 0.900 221 Q HN 0.324 nan 8.270 nan 0.000 0.436 222 A N 0.015 122.829 122.820 -0.010 0.000 1.917 222 A HA -0.201 4.119 4.320 0.000 0.000 0.219 222 A C 2.154 179.732 177.584 -0.011 0.000 1.182 222 A CA 2.256 54.291 52.037 -0.003 0.000 0.633 222 A CB -1.311 17.698 19.000 0.015 0.000 0.819 222 A HN 0.457 nan 8.150 nan 0.000 0.448 223 V N -2.789 117.117 119.914 -0.014 0.000 2.568 223 V HA -0.276 3.844 4.120 0.000 0.000 0.253 223 V C 2.229 178.313 176.094 -0.016 0.000 1.072 223 V CA 1.985 64.279 62.300 -0.010 0.000 1.084 223 V CB -1.020 30.797 31.823 -0.009 0.000 0.676 223 V HN 0.464 nan 8.190 nan 0.000 0.469 224 M N 1.859 121.442 119.600 -0.028 0.000 2.257 224 M HA 0.035 4.515 4.480 0.000 0.000 0.260 224 M C 2.316 178.597 176.300 -0.032 0.000 1.102 224 M CA 2.259 57.541 55.300 -0.031 0.000 1.169 224 M CB -1.471 31.104 32.600 -0.041 0.000 1.323 224 M HN 0.678 nan 8.290 nan 0.000 0.447 225 T N -2.297 112.232 114.554 -0.042 0.000 3.040 225 T HA 0.480 4.830 4.350 0.000 0.000 0.250 225 T C 0.892 175.576 174.700 -0.025 0.000 1.058 225 T CA 0.381 62.457 62.100 -0.041 0.000 0.988 225 T CB 0.044 68.873 68.868 -0.065 0.000 0.993 225 T HN 0.599 nan 8.240 nan 0.000 0.519 226 G N 0.967 109.757 108.800 -0.016 0.000 2.712 226 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 226 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 226 G C -0.130 174.773 174.900 0.006 0.000 1.181 226 G CA -0.312 44.786 45.100 -0.003 0.000 0.762 226 G HN 0.324 nan 8.290 nan 0.000 0.641 227 L N 1.963 123.196 121.223 0.017 0.000 2.141 227 L HA 0.296 4.636 4.340 0.000 0.000 0.209 227 L C 3.035 179.923 176.870 0.031 0.000 1.094 227 L CA 3.316 58.173 54.840 0.028 0.000 0.763 227 L CB -0.908 41.169 42.059 0.031 0.000 0.908 227 L HN 1.419 nan 8.230 nan 0.000 0.437 228 A N -0.417 122.418 122.820 0.026 0.000 1.865 228 A HA -0.173 4.147 4.320 0.000 0.000 0.217 228 A C 2.478 180.077 177.584 0.024 0.000 1.191 228 A CA 2.022 54.074 52.037 0.026 0.000 0.623 228 A CB -1.255 17.757 19.000 0.021 0.000 0.826 228 A HN 0.517 nan 8.150 nan 0.000 0.444 229 A N -0.269 122.559 122.820 0.014 0.000 1.908 229 A HA 0.088 4.408 4.320 0.000 0.000 0.218 229 A C 2.503 180.102 177.584 0.025 0.000 1.181 229 A CA 2.409 54.451 52.037 0.008 0.000 0.627 229 A CB -1.037 17.954 19.000 -0.015 0.000 0.818 229 A HN 1.149 nan 8.150 nan 0.000 0.445 230 A N -0.909 121.933 122.820 0.037 0.000 1.930 230 A HA 0.092 4.412 4.320 0.000 0.000 0.217 230 A C 2.232 179.932 177.584 0.192 0.000 1.175 230 A CA 1.663 53.764 52.037 0.108 0.000 0.627 230 A CB -0.703 18.362 19.000 0.108 0.000 0.815 230 A HN 0.352 nan 8.150 nan 0.000 0.443 231 V N -0.389 119.585 119.914 0.100 0.000 2.283 231 V HA -0.196 3.924 4.120 0.000 0.000 0.243 231 V C 2.725 178.855 176.094 0.060 0.000 1.039 231 V CA 2.384 64.724 62.300 0.067 0.000 1.016 231 V CB -1.318 30.525 31.823 0.033 0.000 0.650 231 V HN 0.589 nan 8.190 nan 0.000 0.449 232 T N 0.185 114.770 114.554 0.050 0.000 2.649 232 T HA -0.282 4.068 4.350 0.000 0.000 0.268 232 T C 1.582 176.319 174.700 0.061 0.000 1.036 232 T CA 2.047 64.172 62.100 0.042 0.000 1.157 232 T CB -0.493 68.393 68.868 0.031 0.000 0.861 232 T HN 0.490 nan 8.240 nan 0.000 0.445 233 D N 0.377 120.839 120.400 0.103 0.000 2.144 233 D HA -0.029 4.611 4.640 0.000 0.000 0.199 233 D C 1.980 178.405 176.300 0.208 0.000 0.984 233 D CA 0.819 54.911 54.000 0.153 0.000 0.834 233 D CB -0.376 40.505 40.800 0.136 0.000 0.955 233 D HN 0.277 nan 8.370 nan 0.000 0.465 234 M N 0.717 120.436 119.600 0.198 0.000 2.132 234 M HA -0.108 4.372 4.480 0.000 0.000 0.263 234 M C 1.785 178.062 176.300 -0.037 0.000 1.065 234 M CA 1.407 56.675 55.300 -0.052 0.000 1.122 234 M CB -0.025 32.416 32.600 -0.264 0.000 1.365 234 M HN -0.273 nan 8.290 nan 0.000 0.411 235 K N -0.244 120.151 120.400 -0.008 0.000 2.026 235 K HA -0.064 4.257 4.320 0.000 0.000 0.208 235 K C 1.724 178.321 176.600 -0.005 0.000 1.048 235 K CA 1.885 58.162 56.287 -0.016 0.000 0.929 235 K CB -1.006 31.490 32.500 -0.008 0.000 0.713 235 K HN 0.281 nan 8.250 nan 0.000 0.439 236 V N 1.136 121.059 119.914 0.015 0.000 2.282 236 V HA -0.285 3.835 4.120 0.000 0.000 0.249 236 V C 2.359 178.462 176.094 0.015 0.000 1.057 236 V CA 2.079 64.390 62.300 0.018 0.000 1.032 236 V CB -0.433 31.407 31.823 0.029 0.000 0.645 236 V HN 0.295 nan 8.190 nan 0.000 0.447 237 L N -1.388 119.847 121.223 0.019 0.000 2.042 237 L HA -0.260 4.080 4.340 0.000 0.000 0.210 237 L C 2.516 179.382 176.870 -0.006 0.000 1.076 237 L CA 1.863 56.710 54.840 0.012 0.000 0.749 237 L CB -0.478 41.587 42.059 0.009 0.000 0.893 237 L HN 0.318 nan 8.230 nan 0.000 0.432 238 M N -1.185 118.402 119.600 -0.023 0.000 2.117 238 M HA -0.199 4.281 4.480 0.000 0.000 0.262 238 M C 2.438 178.727 176.300 -0.020 0.000 1.065 238 M CA 1.526 56.808 55.300 -0.029 0.000 1.114 238 M CB -0.260 32.312 32.600 -0.046 0.000 1.361 238 M HN 0.025 nan 8.290 nan 0.000 0.408 239 R N 0.444 120.935 120.500 -0.014 0.000 2.081 239 R HA -0.093 4.247 4.340 0.000 0.000 0.235 239 R C 2.044 178.342 176.300 -0.003 0.000 1.131 239 R CA 1.231 57.325 56.100 -0.009 0.000 0.960 239 R CB -0.457 29.840 30.300 -0.005 0.000 0.856 239 R HN 0.306 nan 8.270 nan 0.000 0.436 240 E N -0.125 120.076 120.200 0.002 0.000 2.204 240 E HA -0.064 4.286 4.350 0.000 0.000 0.194 240 E C 1.836 178.441 176.600 0.008 0.000 0.989 240 E CA 1.135 57.540 56.400 0.008 0.000 0.824 240 E CB -0.210 29.499 29.700 0.014 0.000 0.756 240 E HN 0.349 nan 8.360 nan 0.000 0.477 241 A N 1.205 124.027 122.820 0.004 0.000 2.019 241 A HA -0.128 4.192 4.320 0.000 0.000 0.219 241 A C 1.872 179.456 177.584 0.001 0.000 1.164 241 A CA 0.986 53.025 52.037 0.003 0.000 0.644 241 A CB -0.190 18.809 19.000 -0.003 0.000 0.805 241 A HN 0.032 nan 8.150 nan 0.000 0.449 242 R N -1.132 119.367 120.500 -0.002 0.000 2.552 242 R HA 0.208 4.548 4.340 0.000 0.000 0.314 242 R C 0.118 176.418 176.300 0.000 0.000 1.041 242 R CA -0.435 55.663 56.100 -0.003 0.000 1.076 242 R CB 0.207 30.502 30.300 -0.007 0.000 1.290 242 R HN 0.205 nan 8.270 nan 0.000 0.563 243 R N 0.000 120.502 120.500 0.003 0.000 2.786 243 R HA 0.000 4.340 4.340 0.000 0.000 0.208 243 R CA 0.000 56.103 56.100 0.004 0.000 0.921 243 R CB 0.000 30.304 30.300 0.007 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535