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 3i3y_1_D DATA FIRST_RESID -1 DATA SEQUENCE LXXRVYVTGN ITVDETWSIP DIPKKGASIH GVKVSQDIGG KGANQAIILS DATA SEQUENCE RCGIETRLIA ATGNDSNGAW IRQQIKNEPL XLLPDGHFNQ HSDTSIILNS DATA SEQUENCE ADGDNAIITT TAAADTFSLD EXIPHXADAV AGDILLQQGN FSLDKTRALF DATA SEQUENCE QYARSRGXTT VFNPSPVNPD FCHLWPLIDI AVVNESEAEL LQPYGVKTLV DATA SEQUENCE ITQGAAGAWL VQEGQRQFCP AVPAEALDTT GAGDTFLAVX LASALLRGVA DATA SEQUENCE PDALALAHAS RAAAITVSRR GTLSAFPGSR ELAALLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.896 176.870 0.043 0.000 1.165 -1 L CA 0.000 54.868 54.840 0.047 0.000 0.813 -1 L CB 0.000 42.087 42.059 0.046 0.000 0.961 3 V N 1.606 121.494 119.914 -0.043 0.000 2.435 3 V HA 0.446 4.566 4.120 0.000 0.000 0.290 3 V C -1.197 174.846 176.094 -0.086 0.000 1.030 3 V CA -0.521 61.798 62.300 0.031 0.000 0.881 3 V CB 1.125 32.957 31.823 0.015 0.000 0.983 3 V HN 0.544 nan 8.190 nan 0.000 0.445 4 Y N 3.067 123.396 120.300 0.049 0.000 2.328 4 Y HA 0.563 5.113 4.550 0.000 0.000 0.333 4 Y C -0.003 175.926 175.900 0.047 0.000 0.958 4 Y CA -0.834 57.297 58.100 0.051 0.000 1.167 4 Y CB 1.854 40.354 38.460 0.066 0.000 1.151 4 Y HN 0.352 nan 8.280 nan 0.000 0.470 5 V N 3.258 123.250 119.914 0.130 0.000 2.370 5 V HA 0.378 4.498 4.120 0.000 0.000 0.283 5 V C -0.087 176.062 176.094 0.092 0.000 1.023 5 V CA -0.820 61.536 62.300 0.095 0.000 0.857 5 V CB 1.401 33.251 31.823 0.045 0.000 0.985 5 V HN 0.820 nan 8.190 nan 0.000 0.443 6 T N 1.662 116.271 114.554 0.092 0.000 2.947 6 T HA 0.789 5.139 4.350 0.000 0.000 0.337 6 T C 0.262 175.042 174.700 0.133 0.000 1.139 6 T CA 0.012 62.187 62.100 0.125 0.000 0.992 6 T CB 1.138 70.069 68.868 0.106 0.000 1.043 6 T HN 0.893 nan 8.240 nan 0.000 0.498 7 G N 2.902 111.739 108.800 0.062 0.000 2.933 7 G HA2 0.620 4.580 3.960 0.000 0.000 0.203 7 G HA3 0.620 4.580 3.960 0.000 0.000 0.203 7 G C -1.285 173.567 174.900 -0.080 0.000 1.170 7 G CA -1.037 43.952 45.100 -0.184 0.000 0.880 7 G HN 0.935 nan 8.290 nan 0.000 0.573 8 N N -1.509 117.126 118.700 -0.108 0.000 2.402 8 N HA 0.702 5.442 4.740 0.000 0.000 0.294 8 N C -1.227 174.282 175.510 -0.003 0.000 1.203 8 N CA -0.891 52.145 53.050 -0.024 0.000 0.838 8 N CB 2.803 41.258 38.487 -0.053 0.000 1.306 8 N HN 0.354 nan 8.380 nan 0.000 0.510 9 I N 0.765 121.342 120.570 0.011 0.000 2.498 9 I HA 0.367 4.537 4.170 0.000 0.000 0.290 9 I C -0.339 175.771 176.117 -0.011 0.000 1.032 9 I CA -0.556 60.741 61.300 -0.004 0.000 1.073 9 I CB 2.056 40.052 38.000 -0.006 0.000 1.251 9 I HN 0.826 nan 8.210 nan 0.000 0.426 10 T N 2.401 116.940 114.554 -0.025 0.000 2.838 10 T HA 0.666 5.016 4.350 0.000 0.000 0.292 10 T C -0.913 173.752 174.700 -0.058 0.000 1.113 10 T CA -0.734 61.355 62.100 -0.019 0.000 1.008 10 T CB 2.006 70.876 68.868 0.003 0.000 1.259 10 T HN 0.134 nan 8.240 nan 0.000 0.520 11 V N 1.993 121.893 119.914 -0.023 0.000 2.357 11 V HA 0.413 4.533 4.120 0.000 0.000 0.284 11 V C -0.819 175.293 176.094 0.029 0.000 1.018 11 V CA -0.667 61.612 62.300 -0.035 0.000 0.841 11 V CB 1.192 33.053 31.823 0.064 0.000 0.991 11 V HN 0.900 nan 8.190 nan 0.000 0.437 12 D N 4.051 124.457 120.400 0.011 0.000 2.295 12 D HA 0.357 4.997 4.640 0.000 0.000 0.248 12 D C 0.022 176.377 176.300 0.092 0.000 1.154 12 D CA -0.016 54.014 54.000 0.049 0.000 0.857 12 D CB 1.077 41.887 40.800 0.017 0.000 1.117 12 D HN 0.570 nan 8.370 nan 0.000 0.468 13 E N 1.322 121.607 120.200 0.141 0.000 2.114 13 E HA 0.297 4.647 4.350 0.000 0.000 0.266 13 E C -0.630 176.113 176.600 0.238 0.000 0.896 13 E CA -0.645 55.859 56.400 0.172 0.000 0.750 13 E CB 1.370 31.236 29.700 0.277 0.000 1.121 13 E HN 0.193 nan 8.360 nan 0.000 0.413 14 T N 2.891 117.519 114.554 0.122 0.000 2.743 14 T HA 0.242 4.592 4.350 0.000 0.000 0.292 14 T C -0.862 173.913 174.700 0.125 0.000 0.972 14 T CA -0.625 61.568 62.100 0.156 0.000 0.967 14 T CB 0.194 69.103 68.868 0.068 0.000 0.926 14 T HN 0.270 nan 8.240 nan 0.000 0.459 15 W N 2.314 123.607 121.300 -0.012 0.000 2.349 15 W HA 0.533 5.193 4.660 0.000 0.000 0.309 15 W C 0.607 177.108 176.519 -0.030 0.000 1.083 15 W CA -0.822 56.508 57.345 -0.026 0.000 1.224 15 W CB 1.055 30.497 29.460 -0.029 0.000 1.256 15 W HN 0.480 nan 8.180 nan 0.000 0.461 16 S N 5.468 121.251 115.700 0.139 0.000 2.452 16 S HA 0.740 5.210 4.470 0.000 0.000 0.284 16 S C -0.353 174.295 174.600 0.081 0.000 1.171 16 S CA -0.487 57.763 58.200 0.083 0.000 1.064 16 S CB -0.410 62.807 63.200 0.030 0.000 0.967 16 S HN 0.401 nan 8.310 nan 0.000 0.484 17 I N 2.452 123.066 120.570 0.074 0.000 3.264 17 I HA 0.646 4.816 4.170 0.000 0.000 0.315 17 I C -2.255 173.888 176.117 0.044 0.000 1.154 17 I CA -2.591 58.742 61.300 0.056 0.000 0.962 17 I CB 2.077 40.111 38.000 0.056 0.000 1.265 17 I HN 0.323 nan 8.210 nan 0.000 0.463 18 P HA 0.176 nan 4.420 nan 0.000 0.220 18 P C -0.427 176.891 177.300 0.029 0.000 1.154 18 P CA 0.997 64.119 63.100 0.038 0.000 0.837 18 P CB 0.544 32.271 31.700 0.044 0.000 0.815 19 D N -1.279 119.136 120.400 0.025 0.000 2.769 19 D HA 0.225 4.865 4.640 0.000 0.000 0.219 19 D C -0.506 175.798 176.300 0.007 0.000 1.245 19 D CA -0.636 53.373 54.000 0.016 0.000 0.801 19 D CB 1.242 42.051 40.800 0.015 0.000 1.598 19 D HN -0.290 nan 8.370 nan 0.000 0.485 20 I N 3.101 123.670 120.570 -0.001 0.000 2.906 20 I HA 0.069 4.239 4.170 0.000 0.000 0.302 20 I C -1.609 174.498 176.117 -0.016 0.000 1.220 20 I CA -0.702 60.588 61.300 -0.015 0.000 1.441 20 I CB -0.503 37.486 38.000 -0.018 0.000 1.336 20 I HN 0.260 nan 8.210 nan 0.000 0.565 21 P HA 0.144 nan 4.420 nan 0.000 0.271 21 P C -0.621 176.667 177.300 -0.021 0.000 1.220 21 P CA -0.294 62.793 63.100 -0.022 0.000 0.768 21 P CB 0.650 32.330 31.700 -0.035 0.000 0.848 22 K N 2.798 123.190 120.400 -0.012 0.000 2.218 22 K HA 0.205 4.525 4.320 0.000 0.000 0.276 22 K C 0.562 177.154 176.600 -0.013 0.000 1.022 22 K CA -0.704 55.577 56.287 -0.012 0.000 0.946 22 K CB 0.925 33.421 32.500 -0.006 0.000 1.000 22 K HN 0.337 nan 8.250 nan 0.000 0.468 23 K N 0.611 121.002 120.400 -0.015 0.000 2.569 23 K HA -0.166 4.154 4.320 0.000 0.000 0.280 23 K C 1.043 177.637 176.600 -0.011 0.000 0.984 23 K CA 1.267 57.545 56.287 -0.016 0.000 1.064 23 K CB 0.057 32.548 32.500 -0.015 0.000 0.866 23 K HN 0.995 nan 8.250 nan 0.000 0.492 24 G N 0.814 109.607 108.800 -0.011 0.000 2.268 24 G HA2 -0.305 3.655 3.960 0.000 0.000 0.240 24 G HA3 -0.305 3.655 3.960 0.000 0.000 0.240 24 G C 0.128 175.026 174.900 -0.004 0.000 1.010 24 G CA 0.073 45.169 45.100 -0.007 0.000 0.618 24 G HN 0.884 nan 8.290 nan 0.000 0.516 25 A N 0.136 122.954 122.820 -0.005 0.000 2.303 25 A HA 0.810 5.130 4.320 0.000 0.000 0.317 25 A C 0.494 178.079 177.584 0.001 0.000 1.149 25 A CA 0.750 52.787 52.037 0.001 0.000 0.822 25 A CB 1.040 20.042 19.000 0.003 0.000 1.131 25 A HN 1.811 nan 8.150 nan 0.000 0.493 26 S N 1.989 117.696 115.700 0.012 0.000 2.718 26 S HA 0.600 5.070 4.470 0.000 0.000 0.294 26 S C -0.099 174.525 174.600 0.040 0.000 1.157 26 S CA -0.564 57.647 58.200 0.019 0.000 1.121 26 S CB -0.046 63.168 63.200 0.022 0.000 1.015 26 S HN 0.915 nan 8.310 nan 0.000 0.479 27 I N -0.212 120.385 120.570 0.046 0.000 3.674 27 I HA 0.701 4.871 4.170 0.000 0.000 0.287 27 I C -0.173 176.027 176.117 0.139 0.000 1.270 27 I CA -1.130 60.218 61.300 0.080 0.000 0.949 27 I CB 0.845 38.880 38.000 0.059 0.000 1.474 27 I HN 0.698 nan 8.210 nan 0.000 0.636 28 H N -0.378 118.726 119.070 0.056 0.000 2.489 28 H HA 0.767 5.323 4.556 0.000 0.000 0.343 28 H C -0.531 174.859 175.328 0.105 0.000 1.086 28 H CA -0.161 55.934 56.048 0.078 0.000 1.198 28 H CB 1.572 31.368 29.762 0.056 0.000 1.490 28 H HN 0.944 nan 8.280 nan 0.000 0.504 29 G N 2.032 110.581 108.800 -0.418 0.000 2.818 29 G HA2 0.538 4.498 3.960 0.000 0.000 0.286 29 G HA3 0.538 4.498 3.960 0.000 0.000 0.286 29 G C -1.649 173.053 174.900 -0.330 0.000 1.364 29 G CA -0.777 44.198 45.100 -0.210 0.000 0.938 29 G HN 0.586 nan 8.290 nan 0.000 0.490 30 V N 0.791 120.620 119.914 -0.142 0.000 2.482 30 V HA 0.344 4.464 4.120 0.000 0.000 0.295 30 V C -0.148 175.811 176.094 -0.225 0.000 1.026 30 V CA -1.000 61.193 62.300 -0.178 0.000 0.856 30 V CB 1.602 33.363 31.823 -0.102 0.000 1.001 30 V HN 0.660 nan 8.190 nan 0.000 0.424 31 K N 2.789 122.936 120.400 -0.421 0.000 2.382 31 K HA 0.184 4.504 4.320 0.000 0.000 0.286 31 K C 0.760 177.193 176.600 -0.278 0.000 1.062 31 K CA 0.017 55.971 56.287 -0.556 0.000 1.000 31 K CB 1.064 33.147 32.500 -0.696 0.000 0.954 31 K HN 0.713 nan 8.250 nan 0.000 0.470 32 V N -0.692 119.108 119.914 -0.190 0.000 3.528 32 V HA 0.209 4.329 4.120 0.000 0.000 0.294 32 V C 0.162 176.211 176.094 -0.075 0.000 1.404 32 V CA -0.308 61.930 62.300 -0.103 0.000 1.065 32 V CB 0.581 32.372 31.823 -0.055 0.000 0.904 32 V HN 0.529 nan 8.190 nan 0.000 0.435 33 S N -0.368 115.282 115.700 -0.083 0.000 2.608 33 S HA 0.536 5.006 4.470 0.000 0.000 0.285 33 S C -1.767 172.830 174.600 -0.005 0.000 1.108 33 S CA -0.417 57.763 58.200 -0.033 0.000 0.858 33 S CB 1.989 65.180 63.200 -0.016 0.000 1.077 33 S HN 0.511 nan 8.310 nan 0.000 0.450 34 Q N 2.152 121.985 119.800 0.055 0.000 2.295 34 Q HA 0.565 4.905 4.340 0.000 0.000 0.259 34 Q C -1.972 174.184 176.000 0.260 0.000 0.966 34 Q CA -0.421 55.471 55.803 0.148 0.000 0.763 34 Q CB 1.522 30.350 28.738 0.151 0.000 1.283 34 Q HN 0.669 nan 8.270 nan 0.000 0.445 35 D N 1.938 122.421 120.400 0.138 0.000 2.610 35 D HA 0.455 5.095 4.640 0.000 0.000 0.271 35 D C -1.044 175.104 176.300 -0.253 0.000 1.174 35 D CA -0.578 53.420 54.000 -0.004 0.000 0.949 35 D CB 1.651 42.418 40.800 -0.054 0.000 1.430 35 D HN 0.416 nan 8.370 nan 0.000 0.467 36 I N 0.796 121.120 120.570 -0.409 0.000 2.428 36 I HA 0.568 4.738 4.170 0.000 0.000 0.289 36 I C 1.232 177.241 176.117 -0.181 0.000 1.019 36 I CA 0.474 61.526 61.300 -0.413 0.000 1.351 36 I CB 1.264 38.985 38.000 -0.465 0.000 1.412 36 I HN 0.447 nan 8.210 nan 0.000 0.513 37 G N 2.308 111.044 108.800 -0.107 0.000 2.772 37 G HA2 0.736 4.696 3.960 0.000 0.000 0.284 37 G HA3 0.736 4.696 3.960 0.000 0.000 0.284 37 G C -0.624 174.283 174.900 0.011 0.000 1.217 37 G CA -0.306 44.788 45.100 -0.009 0.000 0.831 37 G HN 1.090 nan 8.290 nan 0.000 0.523 38 G N -0.516 108.305 108.800 0.035 0.000 2.906 38 G HA2 0.186 4.146 3.960 0.000 0.000 0.686 38 G HA3 0.186 4.146 3.960 0.000 0.000 0.686 38 G C -0.606 174.308 174.900 0.023 0.000 1.170 38 G CA -0.449 44.662 45.100 0.018 0.000 0.775 38 G HN 0.540 nan 8.290 nan 0.000 0.630 39 K N 0.904 121.304 120.400 0.001 0.000 2.436 39 K HA 0.462 4.782 4.320 0.000 0.000 0.275 39 K C 1.642 178.224 176.600 -0.029 0.000 0.999 39 K CA 1.052 57.333 56.287 -0.010 0.000 0.980 39 K CB 1.103 33.586 32.500 -0.028 0.000 0.919 39 K HN 2.168 nan 8.250 nan 0.000 0.484 40 G N 1.550 110.336 108.800 -0.023 0.000 2.579 40 G HA2 -0.419 3.541 3.960 0.000 0.000 0.222 40 G HA3 -0.419 3.541 3.960 0.000 0.000 0.222 40 G C 1.143 176.034 174.900 -0.015 0.000 1.201 40 G CA 0.714 45.801 45.100 -0.022 0.000 0.710 40 G HN 0.653 nan 8.290 nan 0.000 0.516 41 A N 0.619 123.435 122.820 -0.007 0.000 1.854 41 A HA 0.090 4.410 4.320 0.000 0.000 0.214 41 A C 2.093 179.677 177.584 -0.001 0.000 1.192 41 A CA 2.379 54.418 52.037 0.002 0.000 0.611 41 A CB -0.560 18.445 19.000 0.008 0.000 0.832 41 A HN 0.518 nan 8.150 nan 0.000 0.442 42 N N 0.078 118.788 118.700 0.017 0.000 2.069 42 N HA -0.173 4.568 4.740 0.000 0.000 0.191 42 N C 1.910 177.289 175.510 -0.218 0.000 1.031 42 N CA 1.786 54.815 53.050 -0.035 0.000 0.852 42 N CB -0.523 38.004 38.487 0.066 0.000 1.018 42 N HN 0.667 nan 8.380 nan 0.000 0.423 43 Q N 0.089 119.814 119.800 -0.125 0.000 2.079 43 Q HA 0.064 4.404 4.340 0.000 0.000 0.200 43 Q C 2.090 178.026 176.000 -0.107 0.000 0.974 43 Q CA 1.456 57.185 55.803 -0.123 0.000 0.840 43 Q CB -0.145 28.562 28.738 -0.052 0.000 0.898 43 Q HN 0.410 nan 8.270 nan 0.000 0.430 44 A N 0.771 123.550 122.820 -0.069 0.000 1.902 44 A HA -0.171 4.149 4.320 0.000 0.000 0.217 44 A C 2.019 179.560 177.584 -0.072 0.000 1.181 44 A CA 1.077 53.081 52.037 -0.055 0.000 0.623 44 A CB -0.592 18.389 19.000 -0.031 0.000 0.818 44 A HN 0.292 nan 8.150 nan 0.000 0.443 45 I N -0.215 120.307 120.570 -0.080 0.000 2.113 45 I HA -0.268 3.902 4.170 0.000 0.000 0.238 45 I C 2.271 178.321 176.117 -0.111 0.000 1.070 45 I CA 1.541 62.800 61.300 -0.070 0.000 1.332 45 I CB -0.340 37.646 38.000 -0.023 0.000 1.044 45 I HN 0.285 nan 8.210 nan 0.000 0.402 46 I N 0.002 120.441 120.570 -0.218 0.000 2.335 46 I HA -0.284 3.886 4.170 0.000 0.000 0.251 46 I C 2.411 178.442 176.117 -0.143 0.000 1.129 46 I CA 0.877 62.040 61.300 -0.228 0.000 1.402 46 I CB -0.247 37.531 38.000 -0.370 0.000 1.069 46 I HN 0.267 nan 8.210 nan 0.000 0.424 47 L N 0.218 121.368 121.223 -0.122 0.000 2.005 47 L HA -0.177 4.163 4.340 0.000 0.000 0.207 47 L C 2.700 179.527 176.870 -0.072 0.000 1.072 47 L CA 1.840 56.628 54.840 -0.087 0.000 0.744 47 L CB -0.939 41.078 42.059 -0.070 0.000 0.895 47 L HN 0.118 nan 8.230 nan 0.000 0.433 48 S N -1.043 114.617 115.700 -0.067 0.000 2.402 48 S HA -0.153 4.317 4.470 0.000 0.000 0.229 48 S C 2.084 176.655 174.600 -0.048 0.000 1.021 48 S CA 0.896 59.063 58.200 -0.054 0.000 0.974 48 S CB -0.136 63.035 63.200 -0.048 0.000 0.800 48 S HN 0.399 nan 8.310 nan 0.000 0.484 49 R N -0.483 119.987 120.500 -0.050 0.000 2.285 49 R HA 0.097 4.437 4.340 0.000 0.000 0.213 49 R C 2.015 178.286 176.300 -0.047 0.000 1.068 49 R CA 0.985 57.062 56.100 -0.039 0.000 1.004 49 R CB -0.364 29.919 30.300 -0.029 0.000 0.873 49 R HN 0.410 nan 8.270 nan 0.000 0.467 50 C N -1.150 118.114 119.300 -0.061 0.000 2.594 50 C HA 0.262 4.722 4.460 0.000 0.000 0.265 50 C C 1.628 176.584 174.990 -0.057 0.000 1.351 50 C CA 0.739 59.716 59.018 -0.067 0.000 1.744 50 C CB -0.188 27.504 27.740 -0.081 0.000 1.890 50 C HN 0.792 nan 8.230 nan 0.000 0.551 51 G N 0.108 108.879 108.800 -0.048 0.000 2.192 51 G HA2 -0.156 3.804 3.960 0.000 0.000 0.193 51 G HA3 -0.156 3.804 3.960 0.000 0.000 0.193 51 G C -0.218 174.659 174.900 -0.038 0.000 0.999 51 G CA -0.410 44.666 45.100 -0.040 0.000 0.659 51 G HN 0.337 nan 8.290 nan 0.000 0.503 52 I N 1.762 122.307 120.570 -0.042 0.000 2.395 52 I HA 0.345 4.515 4.170 0.000 0.000 0.289 52 I C 0.774 176.862 176.117 -0.048 0.000 1.023 52 I CA -0.892 60.384 61.300 -0.040 0.000 1.350 52 I CB 1.544 39.522 38.000 -0.038 0.000 1.409 52 I HN 0.265 nan 8.210 nan 0.000 0.507 53 E N 4.953 125.123 120.200 -0.049 0.000 2.292 53 E HA 0.118 4.468 4.350 0.000 0.000 0.265 53 E C -0.913 175.626 176.600 -0.102 0.000 1.093 53 E CA 0.106 56.466 56.400 -0.067 0.000 0.922 53 E CB 0.300 29.963 29.700 -0.060 0.000 1.001 53 E HN 0.646 nan 8.360 nan 0.000 0.444 54 T N 4.836 119.327 114.554 -0.105 0.000 2.912 54 T HA 0.486 4.836 4.350 0.000 0.000 0.288 54 T C -0.501 174.106 174.700 -0.155 0.000 1.030 54 T CA -0.781 61.242 62.100 -0.129 0.000 1.020 54 T CB 1.396 70.214 68.868 -0.082 0.000 1.056 54 T HN 0.423 nan 8.240 nan 0.000 0.480 55 R N 1.825 122.207 120.500 -0.196 0.000 2.500 55 R HA 0.498 4.838 4.340 0.000 0.000 0.299 55 R C -1.660 174.602 176.300 -0.063 0.000 1.038 55 R CA -0.768 55.237 56.100 -0.158 0.000 0.903 55 R CB 0.766 30.899 30.300 -0.279 0.000 1.177 55 R HN 0.449 nan 8.270 nan 0.000 0.455 56 L N 6.289 127.499 121.223 -0.022 0.000 2.290 56 L HA 0.476 4.816 4.340 0.000 0.000 0.284 56 L C -0.977 175.919 176.870 0.045 0.000 1.078 56 L CA 0.136 54.986 54.840 0.017 0.000 0.815 56 L CB 1.063 43.129 42.059 0.011 0.000 1.162 56 L HN 0.651 nan 8.230 nan 0.000 0.435 57 I N 6.364 126.982 120.570 0.078 0.000 2.460 57 I HA 0.635 4.805 4.170 0.000 0.000 0.277 57 I C -0.178 176.069 176.117 0.217 0.000 1.057 57 I CA -0.139 61.224 61.300 0.105 0.000 1.179 57 I CB 0.783 38.814 38.000 0.051 0.000 1.329 57 I HN 0.810 nan 8.210 nan 0.000 0.478 58 A N 4.399 127.415 122.820 0.327 0.000 2.569 58 A HA 0.955 5.275 4.320 0.000 0.000 0.290 58 A C -1.129 176.615 177.584 0.268 0.000 1.136 58 A CA -0.652 51.615 52.037 0.384 0.000 0.710 58 A CB 1.651 20.753 19.000 0.169 0.000 1.303 58 A HN 0.593 nan 8.150 nan 0.000 0.413 59 A N 0.296 123.161 122.820 0.074 0.000 2.312 59 A HA 0.841 5.162 4.320 0.000 0.000 0.326 59 A C 0.155 177.677 177.584 -0.103 0.000 1.172 59 A CA 0.196 52.041 52.037 -0.319 0.000 0.821 59 A CB 0.485 19.006 19.000 -0.798 0.000 1.166 59 A HN 1.902 nan 8.150 nan 0.000 0.493 60 T N -0.551 113.995 114.554 -0.014 0.000 2.900 60 T HA 0.766 5.116 4.350 0.000 0.000 0.295 60 T C 0.139 174.920 174.700 0.135 0.000 1.044 60 T CA -0.079 62.057 62.100 0.060 0.000 0.995 60 T CB 1.682 70.598 68.868 0.079 0.000 1.072 60 T HN 1.227 nan 8.240 nan 0.000 0.473 61 G N 0.814 109.673 108.800 0.099 0.000 2.491 61 G HA2 0.452 4.412 3.960 0.000 0.000 0.327 61 G HA3 0.452 4.412 3.960 0.000 0.000 0.327 61 G C 0.260 175.185 174.900 0.042 0.000 1.189 61 G CA -1.124 44.022 45.100 0.077 0.000 0.956 61 G HN 0.856 nan 8.290 nan 0.000 0.491 62 N N 0.807 119.413 118.700 -0.156 0.000 2.926 62 N HA 0.014 4.754 4.740 0.000 0.000 0.284 62 N C -0.311 175.161 175.510 -0.062 0.000 1.303 62 N CA -0.124 52.799 53.050 -0.212 0.000 1.062 62 N CB 0.358 38.524 38.487 -0.535 0.000 1.389 62 N HN 0.400 nan 8.380 nan 0.000 0.538 63 D N -0.809 119.567 120.400 -0.041 0.000 2.529 63 D HA 0.137 4.777 4.640 0.000 0.000 0.273 63 D C 0.613 176.907 176.300 -0.011 0.000 1.197 63 D CA -0.498 53.433 54.000 -0.115 0.000 1.070 63 D CB 2.008 42.687 40.800 -0.201 0.000 1.134 63 D HN 0.144 nan 8.370 nan 0.000 0.590 64 S N 0.128 115.817 115.700 -0.018 0.000 2.406 64 S HA -0.065 4.405 4.470 0.000 0.000 0.224 64 S C 1.338 176.011 174.600 0.122 0.000 1.030 64 S CA 0.741 58.964 58.200 0.039 0.000 0.958 64 S CB -0.116 63.090 63.200 0.010 0.000 0.811 64 S HN 0.388 nan 8.310 nan 0.000 0.489 65 N N 1.557 120.335 118.700 0.129 0.000 2.188 65 N HA -0.017 4.723 4.740 0.000 0.000 0.184 65 N C 1.895 177.513 175.510 0.180 0.000 1.018 65 N CA 1.214 54.412 53.050 0.246 0.000 0.858 65 N CB -1.080 37.515 38.487 0.179 0.000 0.989 65 N HN 0.571 nan 8.380 nan 0.000 0.426 66 G N 1.177 110.040 108.800 0.104 0.000 2.480 66 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 66 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 66 G C 1.701 176.671 174.900 0.116 0.000 1.200 66 G CA 1.486 46.642 45.100 0.094 0.000 0.782 66 G HN 0.418 nan 8.290 nan 0.000 0.554 67 A N -0.085 122.817 122.820 0.136 0.000 1.903 67 A HA -0.181 4.139 4.320 0.000 0.000 0.219 67 A C 2.200 179.898 177.584 0.190 0.000 1.191 67 A CA 2.033 54.148 52.037 0.130 0.000 0.638 67 A CB -0.904 18.163 19.000 0.112 0.000 0.823 67 A HN 0.600 nan 8.150 nan 0.000 0.451 68 W N 0.719 122.023 121.300 0.007 0.000 2.335 68 W HA -0.177 4.483 4.660 0.000 0.000 0.311 68 W C 1.867 178.391 176.519 0.009 0.000 1.213 68 W CA 1.507 58.855 57.345 0.004 0.000 1.274 68 W CB -0.811 28.650 29.460 0.000 0.000 1.148 68 W HN 0.341 nan 8.180 nan 0.000 0.498 69 I N 0.667 121.221 120.570 -0.027 0.000 2.099 69 I HA -0.392 3.778 4.170 0.000 0.000 0.239 69 I C 2.711 178.784 176.117 -0.072 0.000 1.066 69 I CA 2.030 63.225 61.300 -0.176 0.000 1.324 69 I CB -0.736 37.204 38.000 -0.101 0.000 1.037 69 I HN -0.092 nan 8.210 nan 0.000 0.401 70 R N 0.220 120.721 120.500 0.001 0.000 2.117 70 R HA -0.250 4.090 4.340 0.000 0.000 0.243 70 R C 2.297 178.608 176.300 0.018 0.000 1.143 70 R CA 1.579 57.684 56.100 0.008 0.000 0.968 70 R CB -0.472 29.837 30.300 0.015 0.000 0.863 70 R HN 0.542 nan 8.270 nan 0.000 0.444 71 Q N 0.510 120.343 119.800 0.055 0.000 2.123 71 Q HA -0.157 4.183 4.340 0.000 0.000 0.199 71 Q C 1.839 177.875 176.000 0.059 0.000 0.966 71 Q CA 1.151 57.000 55.803 0.075 0.000 0.845 71 Q CB 0.219 29.041 28.738 0.141 0.000 0.907 71 Q HN 0.333 nan 8.270 nan 0.000 0.439 72 Q N 0.222 120.038 119.800 0.027 0.000 2.119 72 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 72 Q C 2.118 178.106 176.000 -0.020 0.000 0.972 72 Q CA 1.022 56.818 55.803 -0.013 0.000 0.847 72 Q CB -0.002 28.640 28.738 -0.160 0.000 0.903 72 Q HN 0.503 nan 8.270 nan 0.000 0.433 73 I N 0.287 120.839 120.570 -0.030 0.000 2.584 73 I HA -0.158 4.012 4.170 0.000 0.000 0.255 73 I C 2.355 178.470 176.117 -0.004 0.000 1.145 73 I CA 0.471 61.759 61.300 -0.019 0.000 1.462 73 I CB -0.142 37.843 38.000 -0.025 0.000 1.102 73 I HN 0.090 nan 8.210 nan 0.000 0.433 74 K N 1.398 121.800 120.400 0.002 0.000 2.211 74 K HA -0.144 4.176 4.320 0.000 0.000 0.204 74 K C 0.562 177.167 176.600 0.008 0.000 1.047 74 K CA 1.303 57.593 56.287 0.006 0.000 0.935 74 K CB 0.046 32.553 32.500 0.011 0.000 0.728 74 K HN 0.259 nan 8.250 nan 0.000 0.452 75 N N 1.843 120.551 118.700 0.013 0.000 2.839 75 N HA 0.093 4.833 4.740 0.000 0.000 0.314 75 N C -1.083 174.434 175.510 0.012 0.000 1.449 75 N CA 0.171 53.230 53.050 0.015 0.000 1.050 75 N CB 0.805 39.306 38.487 0.024 0.000 1.364 75 N HN 0.200 nan 8.380 nan 0.000 0.512 76 E N -0.082 120.122 120.200 0.006 0.000 2.429 76 E HA 0.315 4.665 4.350 0.000 0.000 0.276 76 E C -2.093 174.505 176.600 -0.004 0.000 0.953 76 E CA -1.331 55.071 56.400 0.003 0.000 0.787 76 E CB 2.192 31.893 29.700 0.002 0.000 1.307 76 E HN -0.071 nan 8.360 nan 0.000 0.458 77 P HA 0.101 nan 4.420 nan 0.000 0.256 77 P C 0.235 177.522 177.300 -0.022 0.000 1.335 77 P CA 0.105 63.196 63.100 -0.015 0.000 0.808 77 P CB 0.296 31.985 31.700 -0.018 0.000 1.305 81 L N 6.695 127.906 121.223 -0.021 0.000 2.342 81 L HA 0.762 5.102 4.340 0.000 0.000 0.271 81 L C -2.083 174.749 176.870 -0.064 0.000 1.008 81 L CA -1.683 53.084 54.840 -0.121 0.000 0.818 81 L CB 2.334 44.224 42.059 -0.281 0.000 1.296 81 L HN 0.477 nan 8.230 nan 0.000 0.427 82 P HA 0.107 nan 4.420 nan 0.000 0.302 82 P C -0.459 176.844 177.300 0.004 0.000 1.301 82 P CA -0.154 62.903 63.100 -0.073 0.000 0.745 82 P CB 1.102 32.874 31.700 0.120 0.000 1.331 83 D N -1.160 119.260 120.400 0.033 0.000 2.091 83 D HA 0.050 4.690 4.640 0.000 0.000 0.199 83 D C 1.358 177.634 176.300 -0.041 0.000 0.980 83 D CA 1.457 55.458 54.000 0.002 0.000 0.831 83 D CB -0.702 40.104 40.800 0.010 0.000 0.987 83 D HN 0.459 nan 8.370 nan 0.000 0.460 84 G N -1.235 107.524 108.800 -0.068 0.000 2.552 84 G HA2 0.402 4.362 3.960 0.000 0.000 0.318 84 G HA3 0.402 4.362 3.960 0.000 0.000 0.318 84 G C -0.634 174.241 174.900 -0.042 0.000 1.240 84 G CA -0.610 44.412 45.100 -0.129 0.000 1.002 84 G HN 0.336 nan 8.290 nan 0.000 0.493 85 H N -2.113 116.929 119.070 -0.046 0.000 2.499 85 H HA 0.590 5.146 4.556 0.000 0.000 0.352 85 H C -1.071 174.228 175.328 -0.049 0.000 1.237 85 H CA -0.861 55.211 56.048 0.040 0.000 1.343 85 H CB 1.305 31.096 29.762 0.048 0.000 1.578 85 H HN 0.199 nan 8.280 nan 0.000 0.577 86 F N 0.209 120.165 119.950 0.009 0.000 2.432 86 F HA 0.104 4.631 4.527 -0.000 0.000 0.329 86 F C 1.207 176.924 175.800 -0.138 0.000 1.076 86 F CA -1.217 56.737 58.000 -0.076 0.000 1.018 86 F CB 1.001 39.937 39.000 -0.106 0.000 1.201 86 F HN 0.666 nan 8.300 nan 0.000 0.489 87 N N 2.077 120.789 118.700 0.020 0.000 3.117 87 N HA 0.034 4.774 4.740 0.000 0.000 0.323 87 N C -0.557 174.973 175.510 0.032 0.000 1.245 87 N CA -0.019 53.012 53.050 -0.031 0.000 1.191 87 N CB -0.038 38.437 38.487 -0.019 0.000 1.451 87 N HN 0.635 nan 8.380 nan 0.000 0.555 88 Q N -0.503 119.328 119.800 0.051 0.000 2.814 88 Q HA 0.198 4.538 4.340 0.000 0.000 0.322 88 Q C -0.892 175.195 176.000 0.145 0.000 0.861 88 Q CA -0.826 55.039 55.803 0.104 0.000 0.773 88 Q CB 0.996 29.794 28.738 0.100 0.000 1.423 88 Q HN 0.328 nan 8.270 nan 0.000 0.495 89 H N -0.010 119.068 119.070 0.013 0.000 1.924 89 H HA 0.370 4.927 4.556 0.000 0.000 0.287 89 H C -0.434 174.912 175.328 0.030 0.000 1.786 89 H CA 0.186 56.248 56.048 0.023 0.000 1.408 89 H CB 0.531 30.309 29.762 0.026 0.000 1.741 89 H HN 0.229 nan 8.280 nan 0.000 0.601 90 S N 0.357 116.136 115.700 0.133 0.000 2.594 90 S HA 0.175 4.645 4.470 0.000 0.000 0.296 90 S C -1.371 173.282 174.600 0.087 0.000 1.124 90 S CA -0.904 57.341 58.200 0.074 0.000 1.011 90 S CB 0.833 64.057 63.200 0.039 0.000 1.016 90 S HN 0.426 nan 8.310 nan 0.000 0.485 91 D N 3.006 123.443 120.400 0.061 0.000 2.478 91 D HA 0.227 4.867 4.640 0.000 0.000 0.234 91 D C 0.583 176.916 176.300 0.055 0.000 1.154 91 D CA 0.826 54.859 54.000 0.055 0.000 0.874 91 D CB 0.596 41.418 40.800 0.036 0.000 1.198 91 D HN 0.592 nan 8.370 nan 0.000 0.455 92 T N -2.176 112.414 114.554 0.061 0.000 2.883 92 T HA 0.652 5.002 4.350 0.000 0.000 0.301 92 T C -0.676 174.059 174.700 0.058 0.000 1.158 92 T CA -0.934 61.206 62.100 0.067 0.000 1.007 92 T CB 1.511 70.439 68.868 0.100 0.000 1.186 92 T HN 0.092 nan 8.240 nan 0.000 0.499 93 S N 0.805 116.543 115.700 0.063 0.000 2.594 93 S HA 0.600 5.070 4.470 0.000 0.000 0.296 93 S C -0.649 174.000 174.600 0.082 0.000 1.124 93 S CA -0.697 57.536 58.200 0.055 0.000 1.011 93 S CB 0.755 63.979 63.200 0.041 0.000 1.016 93 S HN 0.704 nan 8.310 nan 0.000 0.485 94 I N 3.109 123.715 120.570 0.059 0.000 2.342 94 I HA 0.369 4.539 4.170 0.000 0.000 0.291 94 I C -0.793 175.355 176.117 0.052 0.000 1.010 94 I CA -0.159 61.180 61.300 0.064 0.000 1.308 94 I CB 0.750 38.706 38.000 -0.073 0.000 1.400 94 I HN 0.498 nan 8.210 nan 0.000 0.488 95 I N 7.477 128.118 120.570 0.119 0.000 2.382 95 I HA 0.207 4.377 4.170 0.000 0.000 0.285 95 I C -0.799 175.382 176.117 0.107 0.000 1.007 95 I CA -0.446 60.907 61.300 0.087 0.000 1.142 95 I CB 1.086 39.140 38.000 0.090 0.000 1.289 95 I HN 0.224 nan 8.210 nan 0.000 0.453 96 L N 6.438 127.686 121.223 0.042 0.000 2.363 96 L HA 0.203 4.543 4.340 0.000 0.000 0.286 96 L C 0.509 177.416 176.870 0.061 0.000 1.106 96 L CA 0.071 54.937 54.840 0.044 0.000 0.859 96 L CB -0.332 41.715 42.059 -0.020 0.000 1.223 96 L HN 0.562 nan 8.230 nan 0.000 0.446 97 N N 1.923 120.680 118.700 0.094 0.000 2.416 97 N HA -0.038 4.702 4.740 0.000 0.000 0.271 97 N C 1.087 176.627 175.510 0.050 0.000 1.245 97 N CA 0.203 53.293 53.050 0.067 0.000 0.940 97 N CB 0.843 39.372 38.487 0.070 0.000 1.175 97 N HN 0.601 nan 8.380 nan 0.000 0.483 98 S N 4.577 120.299 115.700 0.036 0.000 2.355 98 S HA -0.275 4.195 4.470 0.000 0.000 0.318 98 S C 1.195 175.812 174.600 0.028 0.000 1.057 98 S CA 2.100 60.317 58.200 0.027 0.000 1.684 98 S CB -0.608 62.606 63.200 0.023 0.000 1.408 98 S HN 1.150 nan 8.310 nan 0.000 0.465 99 A N 0.300 123.136 122.820 0.027 0.000 4.016 99 A HA 0.177 4.497 4.320 0.000 0.000 0.174 99 A C 0.827 178.424 177.584 0.021 0.000 1.860 99 A CA 1.224 53.276 52.037 0.026 0.000 1.697 99 A CB -1.371 17.645 19.000 0.027 0.000 0.432 99 A HN 1.067 nan 8.150 nan 0.000 0.579 100 D N -3.536 116.876 120.400 0.020 0.000 4.428 100 D HA -0.058 4.582 4.640 0.000 0.000 0.107 100 D C 0.908 177.218 176.300 0.016 0.000 0.396 100 D CA 1.336 55.347 54.000 0.018 0.000 0.578 100 D CB -1.608 39.202 40.800 0.016 0.000 1.639 100 D HN 1.433 nan 8.370 nan 0.000 0.034 101 G N 0.244 109.054 108.800 0.016 0.000 2.820 101 G HA2 0.406 4.366 3.960 0.000 0.000 0.158 101 G HA3 0.406 4.366 3.960 0.000 0.000 0.158 101 G C -0.724 174.185 174.900 0.015 0.000 1.715 101 G CA 0.657 45.766 45.100 0.014 0.000 1.057 101 G HN 0.223 nan 8.290 nan 0.000 0.525 102 D N -1.440 118.969 120.400 0.014 0.000 2.671 102 D HA 0.389 5.029 4.640 0.000 0.000 0.232 102 D C -0.573 175.737 176.300 0.016 0.000 1.114 102 D CA -0.592 53.417 54.000 0.016 0.000 0.858 102 D CB 1.285 42.093 40.800 0.014 0.000 1.544 102 D HN 0.133 nan 8.370 nan 0.000 0.471 103 N N 0.468 119.180 118.700 0.020 0.000 2.344 103 N HA 0.433 5.173 4.740 0.000 0.000 0.236 103 N C -0.966 174.553 175.510 0.016 0.000 1.279 103 N CA 0.128 53.191 53.050 0.023 0.000 0.882 103 N CB 0.628 39.133 38.487 0.029 0.000 1.110 103 N HN 0.365 nan 8.380 nan 0.000 0.436 104 A N 0.908 123.736 122.820 0.013 0.000 2.393 104 A HA 0.731 5.051 4.320 0.000 0.000 0.306 104 A C -0.968 176.618 177.584 0.003 0.000 1.050 104 A CA -0.500 51.538 52.037 0.003 0.000 0.724 104 A CB 0.654 19.649 19.000 -0.008 0.000 1.248 104 A HN 0.478 nan 8.150 nan 0.000 0.424 105 I N 1.166 121.736 120.570 0.001 0.000 2.846 105 I HA 0.611 4.781 4.170 0.000 0.000 0.307 105 I C -0.440 175.672 176.117 -0.009 0.000 1.053 105 I CA -0.452 60.850 61.300 0.003 0.000 1.050 105 I CB 2.002 40.011 38.000 0.015 0.000 1.239 105 I HN 0.532 nan 8.210 nan 0.000 0.439 106 I N 2.533 123.096 120.570 -0.010 0.000 2.548 106 I HA 0.386 4.556 4.170 0.000 0.000 0.287 106 I C -1.015 175.101 176.117 -0.002 0.000 1.103 106 I CA -0.285 61.005 61.300 -0.016 0.000 1.049 106 I CB 2.078 40.055 38.000 -0.037 0.000 1.232 106 I HN 0.480 nan 8.210 nan 0.000 0.429 107 T N 3.220 117.775 114.554 0.002 0.000 2.887 107 T HA 0.478 4.829 4.350 0.000 0.000 0.288 107 T C 0.151 174.859 174.700 0.013 0.000 1.021 107 T CA -0.553 61.554 62.100 0.011 0.000 1.000 107 T CB 1.982 70.855 68.868 0.008 0.000 1.034 107 T HN 0.518 nan 8.240 nan 0.000 0.467 108 T N 0.429 114.997 114.554 0.023 0.000 2.788 108 T HA 0.483 4.833 4.350 0.000 0.000 0.280 108 T C 0.842 175.560 174.700 0.030 0.000 0.984 108 T CA -0.530 61.587 62.100 0.028 0.000 0.972 108 T CB 1.107 70.001 68.868 0.043 0.000 1.039 108 T HN 0.671 nan 8.240 nan 0.000 0.530 109 T N -1.727 112.849 114.554 0.037 0.000 3.416 109 T HA 0.348 4.698 4.350 0.000 0.000 0.298 109 T C 1.754 176.488 174.700 0.056 0.000 0.874 109 T CA 0.351 62.482 62.100 0.052 0.000 0.901 109 T CB -0.520 68.383 68.868 0.059 0.000 1.215 109 T HN 0.636 nan 8.240 nan 0.000 0.677 110 A N 0.925 123.770 122.820 0.042 0.000 1.978 110 A HA 0.265 4.585 4.320 0.000 0.000 0.220 110 A C 2.439 180.040 177.584 0.027 0.000 1.170 110 A CA 2.127 54.185 52.037 0.035 0.000 0.636 110 A CB -0.795 18.222 19.000 0.028 0.000 0.810 110 A HN 0.700 nan 8.150 nan 0.000 0.448 111 A N -0.344 122.489 122.820 0.022 0.000 1.874 111 A HA 0.311 4.631 4.320 0.000 0.000 0.214 111 A C 2.465 180.007 177.584 -0.070 0.000 1.189 111 A CA 1.601 53.615 52.037 -0.038 0.000 0.615 111 A CB -0.995 17.991 19.000 -0.022 0.000 0.830 111 A HN 1.057 nan 8.150 nan 0.000 0.443 112 A N -0.070 122.781 122.820 0.053 0.000 2.070 112 A HA -0.130 4.190 4.320 0.000 0.000 0.220 112 A C 1.545 179.239 177.584 0.183 0.000 1.159 112 A CA 1.782 53.943 52.037 0.207 0.000 0.656 112 A CB -0.417 18.769 19.000 0.310 0.000 0.800 112 A HN 0.468 nan 8.150 nan 0.000 0.453 113 D N -1.030 119.429 120.400 0.099 0.000 2.213 113 D HA -0.030 4.610 4.640 0.000 0.000 0.205 113 D C 1.677 178.000 176.300 0.038 0.000 0.961 113 D CA 1.466 55.506 54.000 0.067 0.000 0.853 113 D CB -0.477 40.360 40.800 0.062 0.000 0.967 113 D HN 0.337 nan 8.370 nan 0.000 0.496 114 T N 0.925 115.487 114.554 0.014 0.000 2.995 114 T HA -0.074 4.276 4.350 0.000 0.000 0.269 114 T C 1.516 176.268 174.700 0.088 0.000 1.091 114 T CA 0.089 62.218 62.100 0.049 0.000 1.128 114 T CB -0.159 68.749 68.868 0.067 0.000 0.891 114 T HN -0.008 nan 8.240 nan 0.000 0.492 115 F N 3.068 122.864 119.950 -0.256 0.000 2.025 115 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 115 F C 1.418 177.199 175.800 -0.033 0.000 1.132 115 F CA 1.144 58.988 58.000 -0.260 0.000 1.191 115 F CB -0.816 37.980 39.000 -0.339 0.000 0.963 115 F HN 0.345 nan 8.300 nan 0.000 0.481 116 S N -1.909 113.857 115.700 0.109 0.000 3.092 116 S HA -0.194 4.276 4.470 0.000 0.000 0.857 116 S C 0.424 174.945 174.600 -0.131 0.000 1.014 116 S CA 0.072 58.260 58.200 -0.020 0.000 1.283 116 S CB -1.420 61.822 63.200 0.070 0.000 0.910 116 S HN 0.604 nan 8.310 nan 0.000 0.245 117 L N 2.204 123.304 121.223 -0.205 0.000 2.013 117 L HA -0.074 4.266 4.340 0.000 0.000 0.212 117 L C 2.289 179.049 176.870 -0.183 0.000 1.073 117 L CA 2.718 57.410 54.840 -0.245 0.000 0.753 117 L CB -0.724 41.212 42.059 -0.206 0.000 0.890 117 L HN 0.843 nan 8.230 nan 0.000 0.432 118 D N -0.946 119.392 120.400 -0.103 0.000 2.264 118 D HA -0.113 4.527 4.640 0.000 0.000 0.208 118 D C 1.040 177.314 176.300 -0.043 0.000 0.966 118 D CA 0.609 54.563 54.000 -0.076 0.000 0.864 118 D CB 0.086 40.863 40.800 -0.037 0.000 0.933 118 D HN 0.442 nan 8.370 nan 0.000 0.499 122 P HA -0.109 nan 4.420 nan 0.000 0.224 122 P C 0.322 177.498 177.300 -0.207 0.000 1.142 122 P CA 1.485 64.458 63.100 -0.212 0.000 0.778 122 P CB -0.369 31.184 31.700 -0.246 0.000 0.764 126 D N 1.144 121.607 120.400 0.104 0.000 2.342 126 D HA 0.510 5.150 4.640 0.000 0.000 0.221 126 D C 0.568 176.943 176.300 0.126 0.000 1.101 126 D CA 0.644 54.711 54.000 0.111 0.000 0.837 126 D CB -0.177 40.703 40.800 0.134 0.000 0.938 126 D HN 0.593 nan 8.370 nan 0.000 0.508 127 A N 0.500 123.341 122.820 0.036 0.000 2.388 127 A HA 0.549 4.869 4.320 0.000 0.000 0.257 127 A C 0.444 178.012 177.584 -0.028 0.000 1.095 127 A CA -0.334 51.669 52.037 -0.058 0.000 0.791 127 A CB 0.717 19.406 19.000 -0.517 0.000 1.029 127 A HN 0.334 nan 8.150 nan 0.000 0.489 128 V N -1.441 118.483 119.914 0.016 0.000 3.155 128 V HA 0.802 4.922 4.120 0.000 0.000 0.313 128 V C 1.336 177.424 176.094 -0.010 0.000 1.162 128 V CA -0.250 62.050 62.300 -0.001 0.000 1.048 128 V CB 0.510 32.347 31.823 0.024 0.000 1.092 128 V HN 1.791 nan 8.190 nan 0.000 0.447 129 A N 1.340 124.148 122.820 -0.020 0.000 1.879 129 A HA -0.248 4.072 4.320 0.000 0.000 0.234 129 A C 2.028 179.609 177.584 -0.006 0.000 1.742 129 A CA 3.436 55.461 52.037 -0.022 0.000 0.775 129 A CB -1.799 17.192 19.000 -0.015 0.000 0.849 129 A HN 2.103 nan 8.150 nan 0.000 0.487 130 G N -0.995 107.812 108.800 0.012 0.000 2.848 130 G HA2 0.204 4.164 3.960 0.000 0.000 0.208 130 G HA3 0.204 4.164 3.960 0.000 0.000 0.208 130 G C 0.084 175.013 174.900 0.048 0.000 1.152 130 G CA 0.554 45.668 45.100 0.023 0.000 0.789 130 G HN 0.543 nan 8.290 nan 0.000 0.531 131 D N 0.156 120.598 120.400 0.071 0.000 2.390 131 D HA 0.149 4.789 4.640 0.000 0.000 0.236 131 D C 0.481 176.859 176.300 0.129 0.000 1.189 131 D CA 0.462 54.546 54.000 0.140 0.000 0.887 131 D CB 1.289 42.227 40.800 0.231 0.000 1.198 131 D HN 0.059 nan 8.370 nan 0.000 0.444 132 I N 1.037 121.724 120.570 0.194 0.000 2.441 132 I HA 0.202 4.372 4.170 0.000 0.000 0.295 132 I C -0.442 175.816 176.117 0.235 0.000 0.994 132 I CA -1.053 60.348 61.300 0.169 0.000 1.144 132 I CB 1.744 39.822 38.000 0.130 0.000 1.314 132 I HN 0.038 nan 8.210 nan 0.000 0.445 133 L N 7.542 128.884 121.223 0.198 0.000 2.295 133 L HA 0.500 4.840 4.340 0.000 0.000 0.281 133 L C -1.136 175.887 176.870 0.255 0.000 1.018 133 L CA -0.441 54.534 54.840 0.224 0.000 0.841 133 L CB 1.213 43.400 42.059 0.212 0.000 1.218 133 L HN 0.452 nan 8.230 nan 0.000 0.424 134 L N 4.777 126.125 121.223 0.208 0.000 2.307 134 L HA 0.658 4.998 4.340 0.000 0.000 0.282 134 L C -0.658 176.313 176.870 0.168 0.000 1.051 134 L CA 0.281 55.240 54.840 0.199 0.000 0.804 134 L CB 1.423 43.562 42.059 0.133 0.000 1.197 134 L HN 0.870 nan 8.230 nan 0.000 0.431 135 Q N 2.288 122.224 119.800 0.227 0.000 2.345 135 Q HA 0.527 4.867 4.340 0.000 0.000 0.275 135 Q C -1.180 174.951 176.000 0.219 0.000 1.063 135 Q CA -0.623 55.244 55.803 0.107 0.000 0.819 135 Q CB 2.076 30.691 28.738 -0.206 0.000 1.356 135 Q HN 0.773 nan 8.270 nan 0.000 0.418 136 Q N 0.434 120.267 119.800 0.055 0.000 2.994 136 Q HA 0.613 4.953 4.340 0.000 0.000 0.189 136 Q C 0.133 176.170 176.000 0.061 0.000 1.108 136 Q CA 0.025 55.855 55.803 0.045 0.000 0.683 136 Q CB 0.466 29.181 28.738 -0.039 0.000 3.959 136 Q HN 0.732 nan 8.270 nan 0.000 0.357 137 G N -0.380 108.431 108.800 0.020 0.000 4.222 137 G HA2 0.187 4.147 3.960 0.000 0.000 0.301 137 G HA3 0.187 4.147 3.960 0.000 0.000 0.301 137 G C -0.433 174.554 174.900 0.146 0.000 1.171 137 G CA -0.233 44.986 45.100 0.198 0.000 0.937 137 G HN 0.416 nan 8.290 nan 0.000 0.557 138 N N -0.487 118.140 118.700 -0.122 0.000 2.236 138 N HA 0.250 4.990 4.740 0.000 0.000 0.196 138 N C -0.433 175.015 175.510 -0.103 0.000 1.114 138 N CA -0.110 52.837 53.050 -0.172 0.000 0.859 138 N CB 0.518 38.827 38.487 -0.296 0.000 0.982 138 N HN 0.213 nan 8.380 nan 0.000 0.493 139 F N 0.417 120.442 119.950 0.125 0.000 2.509 139 F HA 0.428 4.955 4.527 -0.000 0.000 0.334 139 F C 1.253 177.148 175.800 0.157 0.000 1.060 139 F CA -2.073 55.973 58.000 0.078 0.000 0.997 139 F CB 0.424 39.417 39.000 -0.011 0.000 1.271 139 F HN -0.176 nan 8.300 nan 0.000 0.488 140 S N 0.667 116.558 115.700 0.318 0.000 2.617 140 S HA 0.158 4.628 4.470 0.000 0.000 0.259 140 S C 0.948 175.711 174.600 0.271 0.000 1.301 140 S CA -0.535 57.788 58.200 0.206 0.000 0.984 140 S CB 0.394 63.656 63.200 0.104 0.000 0.954 140 S HN 0.637 nan 8.310 nan 0.000 0.572 141 L N 0.685 122.041 121.223 0.221 0.000 2.093 141 L HA 0.010 4.351 4.340 0.000 0.000 0.208 141 L C 1.522 178.464 176.870 0.121 0.000 1.085 141 L CA 2.032 57.024 54.840 0.253 0.000 0.755 141 L CB -1.398 40.755 42.059 0.156 0.000 0.904 141 L HN 0.757 nan 8.230 nan 0.000 0.435 142 D N -0.492 119.950 120.400 0.070 0.000 2.117 142 D HA -0.211 4.429 4.640 0.000 0.000 0.197 142 D C 2.103 178.390 176.300 -0.021 0.000 0.987 142 D CA 1.504 55.517 54.000 0.023 0.000 0.829 142 D CB -0.133 40.673 40.800 0.011 0.000 0.961 142 D HN 0.343 nan 8.370 nan 0.000 0.460 143 K N -0.096 120.285 120.400 -0.033 0.000 2.031 143 K HA -0.080 4.240 4.320 0.000 0.000 0.205 143 K C 1.868 178.376 176.600 -0.153 0.000 1.049 143 K CA 1.278 57.483 56.287 -0.137 0.000 0.939 143 K CB -0.004 32.369 32.500 -0.212 0.000 0.717 143 K HN 0.036 nan 8.250 nan 0.000 0.438 144 T N 0.647 115.164 114.554 -0.061 0.000 2.708 144 T HA -0.178 4.172 4.350 0.000 0.000 0.266 144 T C 1.805 176.329 174.700 -0.293 0.000 1.037 144 T CA 1.685 63.651 62.100 -0.223 0.000 1.146 144 T CB -0.257 68.474 68.868 -0.229 0.000 0.865 144 T HN 0.289 nan 8.240 nan 0.000 0.435 145 R N 1.559 121.995 120.500 -0.107 0.000 2.080 145 R HA -0.029 4.311 4.340 0.000 0.000 0.236 145 R C 2.550 178.840 176.300 -0.017 0.000 1.137 145 R CA 1.774 57.861 56.100 -0.022 0.000 0.943 145 R CB -0.883 29.425 30.300 0.014 0.000 0.846 145 R HN 0.319 nan 8.270 nan 0.000 0.431 146 A N 0.740 123.531 122.820 -0.050 0.000 1.892 146 A HA -0.172 4.148 4.320 0.000 0.000 0.218 146 A C 2.300 179.856 177.584 -0.047 0.000 1.188 146 A CA 1.831 53.841 52.037 -0.044 0.000 0.631 146 A CB -0.788 18.166 19.000 -0.078 0.000 0.822 146 A HN 0.407 nan 8.150 nan 0.000 0.447 147 L N -2.163 118.973 121.223 -0.145 0.000 2.083 147 L HA -0.140 4.200 4.340 0.000 0.000 0.209 147 L C 2.524 179.379 176.870 -0.026 0.000 1.083 147 L CA 1.263 56.008 54.840 -0.157 0.000 0.752 147 L CB -0.478 41.397 42.059 -0.308 0.000 0.899 147 L HN 0.460 nan 8.230 nan 0.000 0.433 148 F N -0.109 119.796 119.950 -0.076 0.000 2.186 148 F HA -0.215 4.311 4.527 -0.000 0.000 0.299 148 F C 2.677 178.445 175.800 -0.052 0.000 1.090 148 F CA 0.644 58.588 58.000 -0.094 0.000 1.307 148 F CB -0.025 38.855 39.000 -0.200 0.000 1.019 148 F HN 0.121 nan 8.300 nan 0.000 0.489 149 Q N -0.930 118.965 119.800 0.157 0.000 2.167 149 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 149 Q C 1.783 177.831 176.000 0.081 0.000 0.970 149 Q CA 1.587 57.440 55.803 0.084 0.000 0.855 149 Q CB -0.338 28.436 28.738 0.059 0.000 0.911 149 Q HN 0.562 nan 8.270 nan 0.000 0.438 150 Y N 0.820 121.114 120.300 -0.011 0.000 2.263 150 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 150 Y C 2.176 178.058 175.900 -0.029 0.000 1.130 150 Y CA 0.992 59.071 58.100 -0.035 0.000 1.179 150 Y CB -0.274 38.148 38.460 -0.063 0.000 0.998 150 Y HN 0.064 nan 8.280 nan 0.000 0.532 151 A N 1.424 124.298 122.820 0.090 0.000 1.851 151 A HA -0.145 4.175 4.320 0.000 0.000 0.216 151 A C 1.471 179.001 177.584 -0.090 0.000 1.195 151 A CA 1.084 53.131 52.037 0.016 0.000 0.622 151 A CB -0.696 18.406 19.000 0.169 0.000 0.831 151 A HN 0.385 nan 8.150 nan 0.000 0.444 152 R N -0.539 119.937 120.500 -0.042 0.000 2.643 152 R HA 0.277 4.617 4.340 0.000 0.000 0.270 152 R C 1.103 177.332 176.300 -0.119 0.000 1.061 152 R CA 0.889 56.947 56.100 -0.069 0.000 1.107 152 R CB 0.401 30.675 30.300 -0.043 0.000 0.999 152 R HN 1.028 nan 8.270 nan 0.000 0.460 153 S N 0.712 116.339 115.700 -0.122 0.000 2.089 153 S HA -0.142 4.328 4.470 0.000 0.000 0.251 153 S C 0.547 175.029 174.600 -0.198 0.000 1.211 153 S CA 0.758 58.873 58.200 -0.141 0.000 1.307 153 S CB -0.707 62.406 63.200 -0.145 0.000 1.617 153 S HN 0.836 nan 8.310 nan 0.000 0.596 154 R N 1.872 122.228 120.500 -0.239 0.000 2.572 154 R HA 0.506 4.846 4.340 0.000 0.000 0.370 154 R C 1.144 177.352 176.300 -0.153 0.000 1.005 154 R CA 0.372 56.324 56.100 -0.246 0.000 1.146 154 R CB 1.017 31.063 30.300 -0.424 0.000 1.390 154 R HN 1.253 nan 8.270 nan 0.000 0.553 158 T N -0.563 113.985 114.554 -0.011 0.000 2.797 158 T HA 0.783 5.133 4.350 0.000 0.000 0.279 158 T C -0.482 174.208 174.700 -0.016 0.000 0.991 158 T CA -0.906 61.180 62.100 -0.023 0.000 0.979 158 T CB 1.673 70.360 68.868 -0.302 0.000 0.943 158 T HN 0.602 nan 8.240 nan 0.000 0.444 159 V N 5.030 125.022 119.914 0.130 0.000 2.487 159 V HA 0.788 4.908 4.120 0.000 0.000 0.298 159 V C -1.788 174.521 176.094 0.358 0.000 1.028 159 V CA -1.050 61.353 62.300 0.171 0.000 0.860 159 V CB 1.306 33.216 31.823 0.146 0.000 0.991 159 V HN 0.893 nan 8.190 nan 0.000 0.427 160 F N 6.274 126.304 119.950 0.133 0.000 2.520 160 F HA 0.675 5.202 4.527 -0.000 0.000 0.322 160 F C -0.311 175.591 175.800 0.169 0.000 1.103 160 F CA -1.253 56.872 58.000 0.208 0.000 0.926 160 F CB 2.029 41.122 39.000 0.154 0.000 1.154 160 F HN 0.621 nan 8.300 nan 0.000 0.453 161 N N 6.785 125.468 118.700 -0.027 0.000 2.762 161 N HA 0.347 5.087 4.740 0.000 0.000 0.252 161 N C -2.848 172.385 175.510 -0.462 0.000 1.269 161 N CA -2.167 50.770 53.050 -0.189 0.000 0.799 161 N CB 1.264 39.746 38.487 -0.008 0.000 1.173 161 N HN 0.174 nan 8.380 nan 0.000 0.516 162 P HA 0.032 nan 4.420 nan 0.000 0.238 162 P C -0.872 176.380 177.300 -0.081 0.000 1.679 162 P CA 0.338 63.075 63.100 -0.606 0.000 1.080 162 P CB -0.287 31.100 31.700 -0.521 0.000 1.961 163 S N 2.933 118.609 115.700 -0.041 0.000 2.736 163 S HA 0.482 4.952 4.470 0.000 0.000 0.285 163 S C -2.866 171.751 174.600 0.028 0.000 1.163 163 S CA -1.897 56.312 58.200 0.014 0.000 1.025 163 S CB 1.455 64.650 63.200 -0.008 0.000 1.030 163 S HN 0.027 nan 8.310 nan 0.000 0.486 164 P HA 0.072 nan 4.420 nan 0.000 0.269 164 P C 0.230 177.576 177.300 0.076 0.000 1.209 164 P CA -0.196 62.927 63.100 0.039 0.000 0.776 164 P CB 0.660 32.368 31.700 0.015 0.000 0.876 165 V N 2.757 122.689 119.914 0.030 0.000 2.924 165 V HA 0.176 4.296 4.120 0.000 0.000 0.305 165 V C 0.278 176.268 176.094 -0.173 0.000 1.073 165 V CA 0.099 62.407 62.300 0.012 0.000 1.098 165 V CB 0.445 32.273 31.823 0.008 0.000 1.000 165 V HN 0.741 nan 8.190 nan 0.000 0.484 166 N N 5.893 124.339 118.700 -0.422 0.000 2.571 166 N HA 0.398 5.138 4.740 0.000 0.000 0.286 166 N C -1.901 173.303 175.510 -0.509 0.000 1.138 166 N CA -1.535 51.076 53.050 -0.732 0.000 0.859 166 N CB 2.294 39.756 38.487 -1.709 0.000 1.414 166 N HN 0.365 nan 8.380 nan 0.000 0.529 167 P HA -0.141 nan 4.420 nan 0.000 0.218 167 P C 0.318 177.512 177.300 -0.178 0.000 1.146 167 P CA 1.116 64.135 63.100 -0.135 0.000 0.820 167 P CB 0.516 32.165 31.700 -0.086 0.000 0.778 168 D N -1.095 119.135 120.400 -0.283 0.000 2.348 168 D HA -0.029 4.611 4.640 0.000 0.000 0.216 168 D C 1.796 177.937 176.300 -0.266 0.000 0.970 168 D CA 0.459 54.253 54.000 -0.343 0.000 0.889 168 D CB -0.606 40.047 40.800 -0.244 0.000 0.912 168 D HN 0.352 nan 8.370 nan 0.000 0.524 169 F N 0.891 120.719 119.950 -0.204 0.000 2.451 169 F HA -0.149 4.378 4.527 0.000 0.000 0.299 169 F C 2.515 178.105 175.800 -0.350 0.000 1.101 169 F CA 0.075 57.972 58.000 -0.171 0.000 1.436 169 F CB -0.180 38.809 39.000 -0.018 0.000 1.074 169 F HN 0.143 nan 8.300 nan 0.000 0.553 170 C N -1.132 118.116 119.300 -0.087 0.000 2.430 170 C HA -0.163 4.297 4.460 0.000 0.000 0.288 170 C C 1.865 176.884 174.990 0.047 0.000 1.448 170 C CA 0.618 59.621 59.018 -0.026 0.000 1.784 170 C CB -2.271 25.604 27.740 0.226 0.000 1.776 170 C HN 0.468 nan 8.230 nan 0.000 0.547 171 H N -0.416 118.625 119.070 -0.048 0.000 2.553 171 H HA 0.185 4.741 4.556 0.000 0.000 0.265 171 H C 1.418 176.693 175.328 -0.089 0.000 0.964 171 H CA 0.001 56.053 56.048 0.007 0.000 1.156 171 H CB 0.222 30.009 29.762 0.041 0.000 1.411 171 H HN 0.326 nan 8.280 nan 0.000 0.558 172 L N -0.776 120.331 121.223 -0.194 0.000 2.446 172 L HA -0.007 4.333 4.340 0.000 0.000 0.219 172 L C 1.368 178.076 176.870 -0.270 0.000 1.116 172 L CA 0.732 55.411 54.840 -0.268 0.000 0.844 172 L CB -0.814 41.007 42.059 -0.397 0.000 0.970 172 L HN 0.398 nan 8.230 nan 0.000 0.457 173 W N 0.815 122.068 121.300 -0.080 0.000 2.290 173 W HA -0.265 4.395 4.660 0.000 0.000 0.311 173 W C -0.222 176.122 176.519 -0.292 0.000 1.238 173 W CA 0.584 57.772 57.345 -0.262 0.000 1.255 173 W CB -1.794 27.322 29.460 -0.574 0.000 1.145 173 W HN 0.184 nan 8.180 nan 0.000 0.506 174 P HA -0.168 nan 4.420 nan 0.000 0.219 174 P C 1.312 178.574 177.300 -0.063 0.000 1.146 174 P CA 1.301 64.388 63.100 -0.022 0.000 0.808 174 P CB -0.150 31.570 31.700 0.034 0.000 0.779 175 L N -1.786 119.363 121.223 -0.122 0.000 2.591 175 L HA 0.146 4.486 4.340 0.000 0.000 0.228 175 L C 0.834 177.492 176.870 -0.353 0.000 1.133 175 L CA 0.440 55.156 54.840 -0.206 0.000 0.880 175 L CB -0.864 41.065 42.059 -0.218 0.000 1.033 175 L HN 0.019 nan 8.230 nan 0.000 0.450 176 I N -0.485 119.933 120.570 -0.252 0.000 2.378 176 I HA 0.163 4.333 4.170 0.000 0.000 0.291 176 I C 1.012 177.072 176.117 -0.096 0.000 0.992 176 I CA -0.235 60.923 61.300 -0.236 0.000 1.154 176 I CB 1.992 39.947 38.000 -0.074 0.000 1.315 176 I HN -0.100 nan 8.210 nan 0.000 0.448 177 D N 5.535 125.877 120.400 -0.097 0.000 2.201 177 D HA 0.201 4.841 4.640 0.000 0.000 0.209 177 D C 0.424 176.713 176.300 -0.018 0.000 0.961 177 D CA 1.500 55.472 54.000 -0.047 0.000 0.861 177 D CB 0.638 41.415 40.800 -0.038 0.000 0.997 177 D HN 0.284 nan 8.370 nan 0.000 0.486 178 I N 0.731 121.306 120.570 0.009 0.000 2.447 178 I HA 0.408 4.578 4.170 0.000 0.000 0.287 178 I C -0.786 175.385 176.117 0.089 0.000 1.023 178 I CA -0.763 60.558 61.300 0.036 0.000 1.083 178 I CB 2.252 40.279 38.000 0.044 0.000 1.245 178 I HN -0.192 nan 8.210 nan 0.000 0.434 179 A N 6.315 129.173 122.820 0.063 0.000 2.330 179 A HA 0.862 5.182 4.320 0.000 0.000 0.327 179 A C -0.934 176.684 177.584 0.055 0.000 1.155 179 A CA -0.524 51.575 52.037 0.103 0.000 0.803 179 A CB 1.449 20.426 19.000 -0.037 0.000 1.208 179 A HN 0.428 nan 8.150 nan 0.000 0.477 180 V N 3.501 123.462 119.914 0.078 0.000 2.443 180 V HA 0.604 4.724 4.120 0.000 0.000 0.293 180 V C -0.205 175.909 176.094 0.033 0.000 1.021 180 V CA -0.359 61.981 62.300 0.066 0.000 0.848 180 V CB 1.109 32.992 31.823 0.101 0.000 0.998 180 V HN 1.173 nan 8.190 nan 0.000 0.424 181 V N 2.180 122.107 119.914 0.021 0.000 3.130 181 V HA 0.727 4.847 4.120 0.000 0.000 0.310 181 V C -0.462 175.637 176.094 0.008 0.000 1.158 181 V CA -1.093 61.216 62.300 0.015 0.000 1.029 181 V CB 2.077 33.917 31.823 0.029 0.000 1.057 181 V HN 0.817 nan 8.190 nan 0.000 0.436 182 N N 0.512 119.218 118.700 0.010 0.000 2.495 182 N HA 0.355 5.095 4.740 0.000 0.000 0.294 182 N C 0.752 176.276 175.510 0.023 0.000 1.276 182 N CA -0.301 52.753 53.050 0.006 0.000 0.973 182 N CB 0.641 39.130 38.487 0.003 0.000 1.143 182 N HN 0.858 nan 8.380 nan 0.000 0.589 183 E N -0.400 119.818 120.200 0.030 0.000 2.150 183 E HA -0.218 4.132 4.350 0.000 0.000 0.193 183 E C 1.560 178.176 176.600 0.027 0.000 0.985 183 E CA 1.315 57.735 56.400 0.033 0.000 0.814 183 E CB -0.165 29.562 29.700 0.044 0.000 0.752 183 E HN 0.533 nan 8.360 nan 0.000 0.466 184 S N 1.444 117.161 115.700 0.027 0.000 2.357 184 S HA -0.158 4.312 4.470 0.000 0.000 0.221 184 S C 1.885 176.511 174.600 0.043 0.000 1.031 184 S CA 1.115 59.333 58.200 0.029 0.000 0.982 184 S CB -0.156 63.058 63.200 0.023 0.000 0.853 184 S HN 0.357 nan 8.310 nan 0.000 0.458 185 E N 1.337 121.567 120.200 0.050 0.000 2.150 185 E HA 0.055 4.405 4.350 0.000 0.000 0.193 185 E C 2.403 179.070 176.600 0.112 0.000 0.985 185 E CA 0.847 57.297 56.400 0.083 0.000 0.814 185 E CB -0.366 29.380 29.700 0.077 0.000 0.752 185 E HN 0.677 nan 8.360 nan 0.000 0.466 186 A N 1.751 124.611 122.820 0.066 0.000 1.877 186 A HA -0.255 4.065 4.320 0.000 0.000 0.216 186 A C 2.128 179.743 177.584 0.051 0.000 1.186 186 A CA 1.640 53.700 52.037 0.039 0.000 0.620 186 A CB -0.373 18.625 19.000 -0.003 0.000 0.822 186 A HN 0.247 nan 8.150 nan 0.000 0.443 187 E N -1.000 119.227 120.200 0.045 0.000 2.158 187 E HA -0.089 4.261 4.350 0.000 0.000 0.191 187 E C 1.809 178.453 176.600 0.073 0.000 0.982 187 E CA 0.770 57.197 56.400 0.044 0.000 0.823 187 E CB -0.056 29.659 29.700 0.026 0.000 0.766 187 E HN 0.426 nan 8.360 nan 0.000 0.468 188 L N 0.444 121.719 121.223 0.087 0.000 2.131 188 L HA 0.003 4.343 4.340 0.000 0.000 0.206 188 L C 1.894 178.857 176.870 0.154 0.000 1.087 188 L CA 1.325 56.223 54.840 0.096 0.000 0.767 188 L CB 0.057 42.159 42.059 0.072 0.000 0.917 188 L HN 0.164 nan 8.230 nan 0.000 0.441 189 L N -1.968 119.395 121.223 0.233 0.000 2.463 189 L HA 0.170 4.510 4.340 0.000 0.000 0.219 189 L C 0.459 177.641 176.870 0.519 0.000 1.088 189 L CA -0.105 54.973 54.840 0.397 0.000 0.849 189 L CB -0.058 42.330 42.059 0.548 0.000 1.012 189 L HN 0.185 nan 8.230 nan 0.000 0.468 190 Q N 0.514 120.495 119.800 0.303 0.000 2.453 190 Q HA -0.133 4.207 4.340 0.000 0.000 0.350 190 Q C -2.324 173.757 176.000 0.134 0.000 1.447 190 Q CA -0.056 55.866 55.803 0.198 0.000 0.968 190 Q CB -1.278 27.586 28.738 0.209 0.000 1.175 190 Q HN 0.171 nan 8.270 nan 0.000 0.354 191 P HA 0.159 nan 4.420 nan 0.000 0.268 191 P C -1.050 175.909 177.300 -0.568 0.000 1.208 191 P CA 0.271 62.560 63.100 -1.351 0.000 0.777 191 P CB 0.231 31.137 31.700 -1.322 0.000 0.875 192 Y N -2.545 117.383 120.300 -0.621 0.000 2.565 192 Y HA 0.547 5.097 4.550 0.000 0.000 0.330 192 Y C 0.643 176.472 175.900 -0.119 0.000 1.150 192 Y CA -0.858 57.103 58.100 -0.231 0.000 1.055 192 Y CB 0.453 38.866 38.460 -0.078 0.000 1.337 192 Y HN 0.644 nan 8.280 nan 0.000 0.457 193 G N 1.000 109.832 108.800 0.055 0.000 2.258 193 G HA2 -0.191 3.769 3.960 0.000 0.000 0.274 193 G HA3 -0.191 3.769 3.960 0.000 0.000 0.274 193 G C -0.614 174.239 174.900 -0.078 0.000 1.021 193 G CA 0.303 45.419 45.100 0.027 0.000 0.798 193 G HN 0.905 nan 8.290 nan 0.000 0.507 194 V N -0.256 119.579 119.914 -0.132 0.000 2.427 194 V HA 0.358 4.478 4.120 0.000 0.000 0.286 194 V C 1.486 177.538 176.094 -0.071 0.000 1.034 194 V CA -0.280 61.950 62.300 -0.117 0.000 0.893 194 V CB 1.707 33.421 31.823 -0.182 0.000 0.982 194 V HN 0.297 nan 8.190 nan 0.000 0.452 195 K N 1.885 122.258 120.400 -0.044 0.000 2.103 195 K HA -0.057 4.263 4.320 0.000 0.000 0.207 195 K C 0.663 177.250 176.600 -0.022 0.000 1.048 195 K CA 1.162 57.434 56.287 -0.026 0.000 0.930 195 K CB -0.233 32.256 32.500 -0.018 0.000 0.716 195 K HN 0.702 nan 8.250 nan 0.000 0.444 196 T N 0.573 115.112 114.554 -0.025 0.000 2.879 196 T HA 0.499 4.850 4.350 0.000 0.000 0.290 196 T C -1.552 173.133 174.700 -0.026 0.000 0.993 196 T CA -0.749 61.344 62.100 -0.012 0.000 0.975 196 T CB 1.456 70.327 68.868 0.006 0.000 0.981 196 T HN -0.040 nan 8.240 nan 0.000 0.439 197 L N 4.775 125.984 121.223 -0.024 0.000 2.372 197 L HA 0.782 5.122 4.340 0.000 0.000 0.274 197 L C -1.373 175.508 176.870 0.018 0.000 0.988 197 L CA -0.594 54.218 54.840 -0.046 0.000 0.833 197 L CB 1.477 43.474 42.059 -0.102 0.000 1.236 197 L HN 0.452 nan 8.230 nan 0.000 0.410 198 V N 6.807 126.745 119.914 0.040 0.000 2.384 198 V HA 0.490 4.610 4.120 0.000 0.000 0.287 198 V C 0.005 176.148 176.094 0.082 0.000 1.020 198 V CA -0.352 62.007 62.300 0.099 0.000 0.850 198 V CB 1.640 33.551 31.823 0.146 0.000 0.987 198 V HN 0.612 nan 8.190 nan 0.000 0.436 199 I N 4.890 125.534 120.570 0.124 0.000 2.328 199 I HA 0.311 4.481 4.170 0.000 0.000 0.287 199 I C 0.589 176.755 176.117 0.081 0.000 1.012 199 I CA -0.288 61.075 61.300 0.105 0.000 1.195 199 I CB 1.829 39.910 38.000 0.134 0.000 1.350 199 I HN 0.673 nan 8.210 nan 0.000 0.464 200 T N 2.433 116.965 114.554 -0.037 0.000 2.817 200 T HA 0.310 4.660 4.350 0.000 0.000 0.293 200 T C 0.132 174.785 174.700 -0.079 0.000 0.964 200 T CA -0.532 61.455 62.100 -0.189 0.000 1.085 200 T CB 1.457 70.131 68.868 -0.324 0.000 0.921 200 T HN 0.624 nan 8.240 nan 0.000 0.502 201 Q N 2.172 121.926 119.800 -0.077 0.000 2.158 201 Q HA 0.341 4.681 4.340 0.000 0.000 0.306 201 Q C 1.371 177.353 176.000 -0.030 0.000 0.878 201 Q CA -0.415 55.395 55.803 0.012 0.000 1.136 201 Q CB 0.610 29.430 28.738 0.138 0.000 1.253 201 Q HN 1.193 nan 8.270 nan 0.000 0.441 202 G N 1.998 110.735 108.800 -0.104 0.000 2.651 202 G HA2 -0.492 3.468 3.960 0.000 0.000 0.315 202 G HA3 -0.492 3.468 3.960 0.000 0.000 0.315 202 G C 0.949 175.812 174.900 -0.062 0.000 1.258 202 G CA 0.546 45.595 45.100 -0.085 0.000 1.002 202 G HN 0.527 nan 8.290 nan 0.000 0.551 203 A N -0.188 122.623 122.820 -0.016 0.000 2.070 203 A HA 0.370 4.690 4.320 0.000 0.000 0.220 203 A C 2.600 180.199 177.584 0.025 0.000 1.159 203 A CA 2.503 54.542 52.037 0.004 0.000 0.656 203 A CB -0.635 18.374 19.000 0.016 0.000 0.800 203 A HN 2.196 nan 8.150 nan 0.000 0.453 204 A N -1.013 121.833 122.820 0.043 0.000 2.327 204 A HA 0.484 4.804 4.320 0.000 0.000 0.228 204 A C 1.397 179.104 177.584 0.205 0.000 1.275 204 A CA 1.048 53.157 52.037 0.119 0.000 0.875 204 A CB -1.384 17.686 19.000 0.118 0.000 0.925 204 A HN 2.033 nan 8.150 nan 0.000 0.493 205 G N -1.431 107.371 108.800 0.003 0.000 2.632 205 G HA2 0.388 4.348 3.960 0.000 0.000 0.224 205 G HA3 0.388 4.348 3.960 0.000 0.000 0.224 205 G C -0.094 174.584 174.900 -0.371 0.000 1.341 205 G CA -0.386 44.546 45.100 -0.279 0.000 0.880 205 G HN 2.009 nan 8.290 nan 0.000 0.566 206 A N -1.783 120.621 122.820 -0.694 0.000 2.604 206 A HA 0.703 5.023 4.320 0.000 0.000 0.295 206 A C -1.271 176.074 177.584 -0.398 0.000 1.067 206 A CA -0.063 51.744 52.037 -0.384 0.000 0.683 206 A CB 0.966 19.755 19.000 -0.352 0.000 1.281 206 A HN 1.445 nan 8.150 nan 0.000 0.407 207 W N 0.412 121.687 121.300 -0.041 0.000 2.512 207 W HA 0.633 5.293 4.660 0.000 0.000 0.335 207 W C -0.361 176.169 176.519 0.019 0.000 1.088 207 W CA -0.354 57.014 57.345 0.038 0.000 1.236 207 W CB 1.842 31.363 29.460 0.102 0.000 1.307 207 W HN 0.534 nan 8.180 nan 0.000 0.567 208 L N 3.992 125.396 121.223 0.300 0.000 2.342 208 L HA 0.611 4.951 4.340 0.000 0.000 0.276 208 L C -1.212 175.767 176.870 0.182 0.000 0.997 208 L CA -0.778 54.168 54.840 0.177 0.000 0.838 208 L CB 1.109 43.228 42.059 0.100 0.000 1.224 208 L HN 0.179 nan 8.230 nan 0.000 0.416 209 V N 6.102 126.087 119.914 0.118 0.000 2.293 209 V HA 0.350 4.470 4.120 0.000 0.000 0.275 209 V C 0.476 176.588 176.094 0.030 0.000 1.021 209 V CA -0.315 62.024 62.300 0.066 0.000 0.815 209 V CB 0.913 32.742 31.823 0.010 0.000 1.025 209 V HN 0.887 nan 8.190 nan 0.000 0.448 210 Q N 3.289 123.110 119.800 0.034 0.000 2.103 210 Q HA 0.154 4.494 4.340 0.000 0.000 0.193 210 Q C 0.582 176.585 176.000 0.005 0.000 0.986 210 Q CA 1.210 57.023 55.803 0.017 0.000 0.834 210 Q CB 0.464 29.215 28.738 0.022 0.000 0.915 210 Q HN 0.893 nan 8.270 nan 0.000 0.483 211 E N -1.917 118.289 120.200 0.010 0.000 3.284 211 E HA 0.435 4.785 4.350 0.000 0.000 0.277 211 E C -0.039 176.564 176.600 0.005 0.000 1.218 211 E CA 0.048 56.450 56.400 0.004 0.000 0.925 211 E CB 0.568 30.270 29.700 0.004 0.000 1.409 211 E HN 0.450 nan 8.360 nan 0.000 0.388 212 G N 1.840 110.641 108.800 0.001 0.000 2.234 212 G HA2 -0.387 3.573 3.960 0.000 0.000 0.260 212 G HA3 -0.387 3.573 3.960 0.000 0.000 0.260 212 G C 0.233 175.140 174.900 0.012 0.000 0.987 212 G CA 0.541 45.640 45.100 -0.001 0.000 0.625 212 G HN 0.506 nan 8.290 nan 0.000 0.532 213 Q N 0.591 120.406 119.800 0.026 0.000 2.278 213 Q HA 0.612 4.952 4.340 0.000 0.000 0.257 213 Q C 0.067 176.118 176.000 0.085 0.000 0.928 213 Q CA -0.680 55.153 55.803 0.050 0.000 0.932 213 Q CB 0.472 29.237 28.738 0.045 0.000 1.221 213 Q HN 0.485 nan 8.270 nan 0.000 0.434 214 R N 3.340 123.919 120.500 0.131 0.000 2.393 214 R HA 0.338 4.678 4.340 0.000 0.000 0.315 214 R C -0.958 175.547 176.300 0.342 0.000 0.952 214 R CA -0.493 55.761 56.100 0.257 0.000 0.842 214 R CB 1.709 32.152 30.300 0.237 0.000 1.163 214 R HN 0.579 nan 8.270 nan 0.000 0.450 215 Q N 2.607 122.616 119.800 0.349 0.000 2.330 215 Q HA 0.338 4.678 4.340 0.000 0.000 0.269 215 Q C -1.436 174.626 176.000 0.103 0.000 1.022 215 Q CA -0.709 55.212 55.803 0.196 0.000 0.796 215 Q CB 2.587 31.378 28.738 0.088 0.000 1.271 215 Q HN 0.437 nan 8.270 nan 0.000 0.450 216 F N 1.822 121.570 119.950 -0.337 0.000 2.443 216 F HA 0.519 5.046 4.527 -0.000 0.000 0.335 216 F C -0.974 174.591 175.800 -0.393 0.000 1.104 216 F CA -1.037 56.495 58.000 -0.779 0.000 1.013 216 F CB 1.095 39.315 39.000 -1.300 0.000 1.136 216 F HN 0.611 nan 8.300 nan 0.000 0.470 217 C N 9.548 128.127 119.300 -1.202 0.000 2.335 217 C HA 0.577 5.037 4.460 0.000 0.000 0.318 217 C C -2.452 171.998 174.990 -0.901 0.000 1.150 217 C CA -2.304 56.278 59.018 -0.726 0.000 1.466 217 C CB -0.307 27.216 27.740 -0.361 0.000 2.024 217 C HN 0.717 nan 8.230 nan 0.000 0.429 218 P HA 0.175 nan 4.420 nan 0.000 0.269 218 P C -0.490 176.717 177.300 -0.155 0.000 1.205 218 P CA 0.509 63.504 63.100 -0.175 0.000 0.780 218 P CB 0.531 32.250 31.700 0.032 0.000 0.858 219 A N 2.064 124.847 122.820 -0.062 0.000 2.295 219 A HA 0.379 4.699 4.320 0.000 0.000 0.318 219 A C -0.369 177.217 177.584 0.003 0.000 1.134 219 A CA -0.651 51.368 52.037 -0.030 0.000 0.827 219 A CB 0.411 19.399 19.000 -0.020 0.000 1.136 219 A HN 0.358 nan 8.150 nan 0.000 0.493 220 V N 3.696 123.620 119.914 0.017 0.000 2.400 220 V HA 0.084 4.204 4.120 0.000 0.000 0.263 220 V C -1.867 174.240 176.094 0.022 0.000 1.026 220 V CA -0.539 61.774 62.300 0.021 0.000 1.077 220 V CB -0.446 31.395 31.823 0.030 0.000 1.054 220 V HN 0.742 nan 8.190 nan 0.000 0.477 221 P HA 0.389 nan 4.420 nan 0.000 0.264 221 P C 0.097 177.409 177.300 0.020 0.000 1.183 221 P CA 0.633 63.745 63.100 0.020 0.000 0.763 221 P CB 0.671 32.382 31.700 0.019 0.000 0.807 222 A N 1.164 123.996 122.820 0.020 0.000 3.168 222 A HA 0.564 4.884 4.320 0.000 0.000 0.286 222 A C -1.709 175.886 177.584 0.018 0.000 1.026 222 A CA -0.542 51.507 52.037 0.019 0.000 0.563 222 A CB 0.535 19.548 19.000 0.021 0.000 1.586 222 A HN 0.485 nan 8.150 nan 0.000 0.741 223 E N 0.616 120.827 120.200 0.018 0.000 2.275 223 E HA 0.663 5.013 4.350 0.000 0.000 0.270 223 E C -0.852 175.759 176.600 0.019 0.000 0.882 223 E CA -0.034 56.377 56.400 0.017 0.000 0.758 223 E CB 1.903 31.612 29.700 0.015 0.000 1.195 223 E HN 1.620 nan 8.360 nan 0.000 0.419 224 A N 5.249 128.081 122.820 0.019 0.000 2.301 224 A HA 0.384 4.704 4.320 0.000 0.000 0.298 224 A C 0.715 178.309 177.584 0.018 0.000 1.185 224 A CA -0.586 51.463 52.037 0.021 0.000 0.830 224 A CB 0.607 19.621 19.000 0.023 0.000 1.112 224 A HN 0.839 nan 8.150 nan 0.000 0.508 225 L N 1.050 122.282 121.223 0.016 0.000 2.084 225 L HA 0.158 4.498 4.340 0.000 0.000 0.202 225 L C -0.062 176.815 176.870 0.011 0.000 1.074 225 L CA 1.185 56.032 54.840 0.011 0.000 0.757 225 L CB 0.271 42.335 42.059 0.008 0.000 0.918 225 L HN 0.755 nan 8.230 nan 0.000 0.444 226 D N -1.312 119.094 120.400 0.011 0.000 2.476 226 D HA 0.148 4.788 4.640 0.000 0.000 0.251 226 D C 0.470 176.781 176.300 0.018 0.000 1.291 226 D CA -0.160 53.846 54.000 0.010 0.000 0.939 226 D CB 1.921 42.718 40.800 -0.005 0.000 1.221 226 D HN -0.095 nan 8.370 nan 0.000 0.567 227 T N 1.597 116.166 114.554 0.025 0.000 2.929 227 T HA -0.036 4.314 4.350 0.000 0.000 0.271 227 T C 0.655 175.382 174.700 0.045 0.000 1.085 227 T CA 0.984 63.105 62.100 0.034 0.000 1.125 227 T CB -0.079 68.806 68.868 0.029 0.000 0.874 227 T HN 0.436 nan 8.240 nan 0.000 0.494 228 T N 0.993 115.569 114.554 0.038 0.000 2.933 228 T HA 0.343 4.693 4.350 0.000 0.000 0.306 228 T C 1.435 176.188 174.700 0.088 0.000 1.045 228 T CA 0.729 62.858 62.100 0.048 0.000 1.143 228 T CB 0.424 69.305 68.868 0.022 0.000 1.003 228 T HN 0.451 nan 8.240 nan 0.000 0.540 229 G N 1.634 110.521 108.800 0.145 0.000 2.179 229 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 229 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 229 G C 1.135 176.195 174.900 0.266 0.000 0.977 229 G CA 0.367 45.645 45.100 0.297 0.000 0.641 229 G HN 1.067 nan 8.290 nan 0.000 0.533 230 A N 0.241 123.160 122.820 0.166 0.000 1.898 230 A HA 0.346 4.666 4.320 0.000 0.000 0.216 230 A C 2.766 180.431 177.584 0.134 0.000 1.181 230 A CA 2.246 54.367 52.037 0.141 0.000 0.620 230 A CB -0.965 18.089 19.000 0.091 0.000 0.819 230 A HN 1.580 nan 8.150 nan 0.000 0.442 231 G N -0.001 108.856 108.800 0.095 0.000 2.421 231 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 231 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 231 G C 1.133 176.106 174.900 0.121 0.000 1.171 231 G CA 1.164 46.314 45.100 0.083 0.000 0.775 231 G HN 0.488 nan 8.290 nan 0.000 0.543 232 D N 0.195 120.644 120.400 0.081 0.000 2.178 232 D HA -0.064 4.576 4.640 0.000 0.000 0.202 232 D C 2.616 178.895 176.300 -0.037 0.000 0.974 232 D CA 1.316 55.328 54.000 0.021 0.000 0.841 232 D CB -0.413 40.382 40.800 -0.009 0.000 0.953 232 D HN 0.221 nan 8.370 nan 0.000 0.478 233 T N 0.711 115.255 114.554 -0.016 0.000 2.737 233 T HA -0.130 4.220 4.350 0.000 0.000 0.265 233 T C 1.706 176.413 174.700 0.011 0.000 1.038 233 T CA 0.557 62.617 62.100 -0.066 0.000 1.144 233 T CB -0.459 68.434 68.868 0.042 0.000 0.866 233 T HN 0.102 nan 8.240 nan 0.000 0.434 234 F N 1.800 121.730 119.950 -0.033 0.000 2.069 234 F HA -0.091 4.436 4.527 0.000 0.000 0.298 234 F C 2.115 177.899 175.800 -0.027 0.000 1.113 234 F CA 0.955 58.941 58.000 -0.023 0.000 1.214 234 F CB -0.399 38.593 39.000 -0.014 0.000 0.978 234 F HN 0.005 nan 8.300 nan 0.000 0.474 235 L N 0.758 122.099 121.223 0.197 0.000 1.971 235 L HA -0.207 4.133 4.340 0.000 0.000 0.215 235 L C 2.477 179.328 176.870 -0.032 0.000 1.072 235 L CA 2.484 57.383 54.840 0.098 0.000 0.758 235 L CB -1.858 40.260 42.059 0.099 0.000 0.889 235 L HN 0.297 nan 8.230 nan 0.000 0.433 236 A N -0.455 122.329 122.820 -0.059 0.000 1.877 236 A HA -0.073 4.247 4.320 0.000 0.000 0.216 236 A C 1.568 179.084 177.584 -0.113 0.000 1.186 236 A CA 1.155 53.139 52.037 -0.089 0.000 0.620 236 A CB -0.856 18.067 19.000 -0.128 0.000 0.822 236 A HN 0.282 nan 8.150 nan 0.000 0.443 240 A N -0.390 122.399 122.820 -0.052 0.000 1.877 240 A HA -0.177 4.143 4.320 0.000 0.000 0.216 240 A C 2.283 179.845 177.584 -0.035 0.000 1.186 240 A CA 2.597 54.606 52.037 -0.047 0.000 0.620 240 A CB -0.994 17.965 19.000 -0.068 0.000 0.822 240 A HN 0.538 nan 8.150 nan 0.000 0.443 241 S N -0.349 115.333 115.700 -0.030 0.000 2.359 241 S HA -0.156 4.314 4.470 0.000 0.000 0.223 241 S C 2.206 176.823 174.600 0.029 0.000 1.039 241 S CA 2.015 60.235 58.200 0.033 0.000 1.042 241 S CB -0.593 62.696 63.200 0.148 0.000 0.915 241 S HN 0.903 nan 8.310 nan 0.000 0.439 242 A N 1.380 124.202 122.820 0.003 0.000 1.865 242 A HA -0.011 4.309 4.320 0.000 0.000 0.217 242 A C 2.160 179.745 177.584 0.001 0.000 1.191 242 A CA 1.702 53.738 52.037 -0.001 0.000 0.623 242 A CB -1.068 17.927 19.000 -0.010 0.000 0.826 242 A HN 0.514 nan 8.150 nan 0.000 0.444 243 L N -0.257 120.965 121.223 -0.003 0.000 1.971 243 L HA -0.191 4.149 4.340 0.000 0.000 0.215 243 L C 2.570 179.438 176.870 -0.003 0.000 1.072 243 L CA 1.766 56.605 54.840 -0.002 0.000 0.758 243 L CB -0.991 41.065 42.059 -0.005 0.000 0.889 243 L HN 0.429 nan 8.230 nan 0.000 0.433 244 L N -0.913 120.305 121.223 -0.008 0.000 2.089 244 L HA -0.249 4.091 4.340 0.000 0.000 0.213 244 L C 1.577 178.447 176.870 -0.001 0.000 1.079 244 L CA 1.300 56.134 54.840 -0.010 0.000 0.758 244 L CB -0.375 41.672 42.059 -0.020 0.000 0.891 244 L HN 0.271 nan 8.230 nan 0.000 0.433 245 R N 0.203 120.707 120.500 0.007 0.000 2.893 245 R HA 0.205 4.545 4.340 0.000 0.000 0.317 245 R C 0.569 176.872 176.300 0.005 0.000 1.239 245 R CA 0.192 56.297 56.100 0.009 0.000 1.128 245 R CB 0.053 30.363 30.300 0.018 0.000 1.377 245 R HN 0.237 nan 8.270 nan 0.000 0.583 246 G N 1.389 110.191 108.800 0.003 0.000 2.130 246 G HA2 -0.205 3.755 3.960 0.000 0.000 0.234 246 G HA3 -0.205 3.755 3.960 0.000 0.000 0.234 246 G C -0.195 174.707 174.900 0.003 0.000 0.562 246 G CA 0.832 45.934 45.100 0.003 0.000 1.039 246 G HN 0.314 nan 8.290 nan 0.000 0.378 247 V N 1.273 121.188 119.914 0.002 0.000 3.314 247 V HA 0.787 4.907 4.120 0.000 0.000 0.285 247 V C -0.068 176.027 176.094 0.000 0.000 1.630 247 V CA -0.040 62.260 62.300 0.000 0.000 1.054 247 V CB 1.483 33.304 31.823 -0.002 0.000 1.191 247 V HN 1.953 nan 8.190 nan 0.000 0.472 248 A N 2.902 125.721 122.820 -0.001 0.000 2.293 248 A HA 0.875 5.195 4.320 0.000 0.000 0.302 248 A C -2.660 174.921 177.584 -0.004 0.000 1.119 248 A CA -1.575 50.462 52.037 -0.000 0.000 0.823 248 A CB 0.398 19.399 19.000 0.001 0.000 1.097 248 A HN 0.696 nan 8.150 nan 0.000 0.491 249 P HA 0.031 nan 4.420 nan 0.000 0.257 249 P C -0.935 176.358 177.300 -0.012 0.000 1.162 249 P CA 0.882 63.976 63.100 -0.010 0.000 0.762 249 P CB 0.241 31.942 31.700 0.001 0.000 0.753 250 D N 2.021 122.404 120.400 -0.029 0.000 2.727 250 D HA 0.469 5.109 4.640 0.000 0.000 0.264 250 D C 0.897 177.165 176.300 -0.053 0.000 1.101 250 D CA -0.891 53.090 54.000 -0.032 0.000 1.122 250 D CB 0.002 40.780 40.800 -0.037 0.000 1.390 250 D HN 0.114 nan 8.370 nan 0.000 0.606 251 A N -0.653 122.133 122.820 -0.056 0.000 2.015 251 A HA -0.053 4.267 4.320 0.000 0.000 0.219 251 A C 1.883 179.389 177.584 -0.130 0.000 1.163 251 A CA 1.232 53.222 52.037 -0.077 0.000 0.646 251 A CB -0.809 18.154 19.000 -0.062 0.000 0.806 251 A HN 0.471 nan 8.150 nan 0.000 0.448 252 L N -0.635 120.492 121.223 -0.159 0.000 2.131 252 L HA 0.129 4.469 4.340 0.000 0.000 0.206 252 L C 2.561 179.204 176.870 -0.379 0.000 1.087 252 L CA 1.854 56.521 54.840 -0.288 0.000 0.767 252 L CB -0.697 41.201 42.059 -0.268 0.000 0.917 252 L HN 0.286 nan 8.230 nan 0.000 0.441 253 A N -0.564 122.131 122.820 -0.208 0.000 1.933 253 A HA -0.155 4.165 4.320 0.000 0.000 0.218 253 A C 2.088 179.551 177.584 -0.203 0.000 1.175 253 A CA 1.895 53.846 52.037 -0.142 0.000 0.628 253 A CB -0.768 18.178 19.000 -0.091 0.000 0.814 253 A HN 0.419 nan 8.150 nan 0.000 0.444 254 L N -0.493 120.617 121.223 -0.188 0.000 2.093 254 L HA -0.055 4.285 4.340 0.000 0.000 0.208 254 L C 2.964 179.746 176.870 -0.147 0.000 1.085 254 L CA 1.729 56.462 54.840 -0.180 0.000 0.755 254 L CB -1.037 41.003 42.059 -0.030 0.000 0.904 254 L HN 0.386 nan 8.230 nan 0.000 0.435 255 A N -1.239 121.484 122.820 -0.161 0.000 1.877 255 A HA -0.256 4.064 4.320 0.000 0.000 0.216 255 A C 2.211 179.756 177.584 -0.065 0.000 1.186 255 A CA 1.849 53.808 52.037 -0.129 0.000 0.620 255 A CB -0.939 17.946 19.000 -0.192 0.000 0.822 255 A HN 0.559 nan 8.150 nan 0.000 0.443 256 H N -0.860 118.141 119.070 -0.115 0.000 2.321 256 H HA -0.029 4.527 4.556 0.000 0.000 0.300 256 H C 2.557 177.788 175.328 -0.161 0.000 1.087 256 H CA 0.831 56.808 56.048 -0.119 0.000 1.319 256 H CB -0.009 29.679 29.762 -0.125 0.000 1.379 256 H HN 0.564 nan 8.280 nan 0.000 0.501 257 A N 0.494 123.211 122.820 -0.170 0.000 1.908 257 A HA -0.208 4.112 4.320 0.000 0.000 0.218 257 A C 2.473 179.994 177.584 -0.105 0.000 1.181 257 A CA 1.927 53.709 52.037 -0.424 0.000 0.627 257 A CB -0.652 17.519 19.000 -1.381 0.000 0.818 257 A HN 0.333 nan 8.150 nan 0.000 0.445 258 S N -0.637 115.100 115.700 0.063 0.000 2.399 258 S HA -0.141 4.329 4.470 0.000 0.000 0.231 258 S C 2.077 176.742 174.600 0.109 0.000 1.022 258 S CA 1.568 59.894 58.200 0.211 0.000 0.983 258 S CB -0.268 63.020 63.200 0.147 0.000 0.803 258 S HN 0.549 nan 8.310 nan 0.000 0.480 259 R N 1.774 122.312 120.500 0.062 0.000 2.062 259 R HA 0.139 4.479 4.340 0.000 0.000 0.231 259 R C 2.503 178.831 176.300 0.046 0.000 1.136 259 R CA 1.414 57.544 56.100 0.050 0.000 0.948 259 R CB -1.024 29.305 30.300 0.049 0.000 0.845 259 R HN 0.392 nan 8.270 nan 0.000 0.430 260 A N 0.346 123.184 122.820 0.030 0.000 1.940 260 A HA -0.111 4.209 4.320 0.000 0.000 0.219 260 A C 2.276 179.902 177.584 0.069 0.000 1.176 260 A CA 1.858 53.910 52.037 0.024 0.000 0.631 260 A CB -0.909 18.077 19.000 -0.023 0.000 0.814 260 A HN 0.389 nan 8.150 nan 0.000 0.446 261 A N -0.262 122.622 122.820 0.107 0.000 1.930 261 A HA 0.219 4.539 4.320 0.000 0.000 0.217 261 A C 2.474 180.124 177.584 0.110 0.000 1.175 261 A CA 1.838 53.961 52.037 0.143 0.000 0.627 261 A CB -0.921 18.209 19.000 0.217 0.000 0.815 261 A HN 1.031 nan 8.150 nan 0.000 0.443 262 A N 0.299 123.172 122.820 0.089 0.000 1.908 262 A HA -0.130 4.190 4.320 0.000 0.000 0.218 262 A C 2.097 179.718 177.584 0.060 0.000 1.181 262 A CA 1.592 53.668 52.037 0.065 0.000 0.627 262 A CB -0.649 18.382 19.000 0.052 0.000 0.818 262 A HN 0.515 nan 8.150 nan 0.000 0.445 263 I N -0.579 120.028 120.570 0.063 0.000 2.163 263 I HA -0.240 3.930 4.170 0.000 0.000 0.243 263 I C 2.563 178.723 176.117 0.072 0.000 1.085 263 I CA 1.803 63.139 61.300 0.059 0.000 1.347 263 I CB -0.853 37.181 38.000 0.058 0.000 1.044 263 I HN 0.244 nan 8.210 nan 0.000 0.408 264 T N 0.882 115.501 114.554 0.108 0.000 2.759 264 T HA -0.134 4.216 4.350 0.000 0.000 0.269 264 T C 1.870 176.614 174.700 0.074 0.000 1.042 264 T CA 1.762 63.940 62.100 0.130 0.000 1.140 264 T CB -0.353 68.656 68.868 0.236 0.000 0.864 264 T HN 0.403 nan 8.240 nan 0.000 0.455 265 V N 0.992 120.947 119.914 0.069 0.000 3.217 265 V HA 0.045 4.165 4.120 0.000 0.000 0.264 265 V C 2.197 178.309 176.094 0.030 0.000 1.135 265 V CA 1.307 63.635 62.300 0.046 0.000 1.142 265 V CB -0.922 30.929 31.823 0.047 0.000 0.754 265 V HN 0.520 nan 8.190 nan 0.000 0.484 266 S N -0.578 115.140 115.700 0.030 0.000 2.593 266 S HA 0.279 4.749 4.470 0.000 0.000 0.217 266 S C 0.862 175.469 174.600 0.011 0.000 0.966 266 S CA -0.357 57.855 58.200 0.020 0.000 0.914 266 S CB 0.001 63.214 63.200 0.023 0.000 0.776 266 S HN 0.602 nan 8.310 nan 0.000 0.523 267 R N 0.685 121.188 120.500 0.006 0.000 2.943 267 R HA 0.700 5.040 4.340 0.000 0.000 0.246 267 R C -0.521 175.765 176.300 -0.023 0.000 1.201 267 R CA -0.741 55.352 56.100 -0.011 0.000 1.056 267 R CB 0.738 31.026 30.300 -0.020 0.000 1.243 267 R HN 0.204 nan 8.270 nan 0.000 0.498 268 R N -0.328 120.152 120.500 -0.035 0.000 2.664 268 R HA 0.726 5.066 4.340 0.000 0.000 0.286 268 R C -0.269 175.990 176.300 -0.068 0.000 0.967 268 R CA -0.180 55.897 56.100 -0.039 0.000 0.933 268 R CB 1.835 32.120 30.300 -0.026 0.000 1.146 268 R HN 0.802 nan 8.270 nan 0.000 0.468 269 G N 0.506 109.264 108.800 -0.070 0.000 2.660 269 G HA2 -0.244 3.716 3.960 0.000 0.000 0.247 269 G HA3 -0.244 3.716 3.960 0.000 0.000 0.247 269 G C 0.026 174.811 174.900 -0.191 0.000 1.328 269 G CA -0.217 44.822 45.100 -0.100 0.000 0.884 269 G HN 0.527 nan 8.290 nan 0.000 0.531 270 T N -0.269 114.128 114.554 -0.261 0.000 3.364 270 T HA 0.318 4.668 4.350 0.000 0.000 0.190 270 T C 2.316 176.432 174.700 -0.975 0.000 0.798 270 T CA 1.162 62.984 62.100 -0.463 0.000 1.773 270 T CB -0.529 68.202 68.868 -0.229 0.000 2.078 270 T HN 1.128 nan 8.240 nan 0.000 0.437 271 L N 2.442 123.272 121.223 -0.655 0.000 2.021 271 L HA -0.141 4.199 4.340 0.000 0.000 0.215 271 L C 2.326 178.965 176.870 -0.385 0.000 1.074 271 L CA 2.623 57.171 54.840 -0.487 0.000 0.760 271 L CB -1.237 40.746 42.059 -0.126 0.000 0.889 271 L HN 0.499 nan 8.230 nan 0.000 0.433 272 S N -1.293 114.254 115.700 -0.254 0.000 2.584 272 S HA 0.068 4.538 4.470 0.000 0.000 0.240 272 S C 1.554 176.060 174.600 -0.157 0.000 0.975 272 S CA 0.582 58.701 58.200 -0.136 0.000 0.949 272 S CB -0.634 62.527 63.200 -0.065 0.000 0.761 272 S HN 0.581 nan 8.310 nan 0.000 0.536 273 A N -0.177 122.460 122.820 -0.306 0.000 2.382 273 A HA 0.542 4.862 4.320 0.000 0.000 0.228 273 A C 0.124 177.657 177.584 -0.085 0.000 1.217 273 A CA -0.512 51.405 52.037 -0.199 0.000 0.923 273 A CB -0.045 18.825 19.000 -0.216 0.000 0.979 273 A HN 0.403 nan 8.150 nan 0.000 0.515 274 F N 1.167 121.118 119.950 0.002 0.000 2.459 274 F HA 0.405 4.932 4.527 -0.000 0.000 0.346 274 F C -1.992 173.806 175.800 -0.003 0.000 1.128 274 F CA -2.605 55.394 58.000 -0.000 0.000 1.268 274 F CB -0.274 38.722 39.000 -0.006 0.000 1.161 274 F HN -0.024 nan 8.300 nan 0.000 0.583 275 P HA 0.201 nan 4.420 nan 0.000 0.270 275 P C -0.070 177.278 177.300 0.079 0.000 1.223 275 P CA -0.154 63.004 63.100 0.098 0.000 0.785 275 P CB 0.560 32.293 31.700 0.055 0.000 0.923 276 G N -0.138 108.689 108.800 0.045 0.000 2.461 276 G HA2 0.282 4.242 3.960 0.000 0.000 0.329 276 G HA3 0.282 4.242 3.960 0.000 0.000 0.329 276 G C 0.907 175.811 174.900 0.006 0.000 1.170 276 G CA -0.459 44.660 45.100 0.031 0.000 0.935 276 G HN 0.370 nan 8.290 nan 0.000 0.492 277 S N 0.051 115.750 115.700 -0.002 0.000 2.400 277 S HA -0.274 4.196 4.470 0.000 0.000 0.234 277 S C 2.433 177.022 174.600 -0.018 0.000 1.049 277 S CA 1.817 60.007 58.200 -0.017 0.000 1.039 277 S CB -0.331 62.860 63.200 -0.015 0.000 0.856 277 S HN 0.687 nan 8.310 nan 0.000 0.465 278 R N 1.698 122.193 120.500 -0.009 0.000 2.196 278 R HA -0.209 4.131 4.340 0.000 0.000 0.227 278 R C 1.916 178.208 176.300 -0.014 0.000 1.108 278 R CA 2.485 58.580 56.100 -0.008 0.000 0.884 278 R CB -1.172 29.128 30.300 0.000 0.000 0.839 278 R HN 0.531 nan 8.270 nan 0.000 0.431 279 E N 0.109 120.305 120.200 -0.008 0.000 2.058 279 E HA -0.177 4.173 4.350 0.000 0.000 0.194 279 E C 2.162 178.744 176.600 -0.029 0.000 0.997 279 E CA 1.792 58.186 56.400 -0.011 0.000 0.801 279 E CB -0.292 29.410 29.700 0.003 0.000 0.746 279 E HN 0.326 nan 8.360 nan 0.000 0.450 280 L N 0.661 121.863 121.223 -0.036 0.000 1.989 280 L HA -0.247 4.093 4.340 0.000 0.000 0.211 280 L C 2.651 179.467 176.870 -0.090 0.000 1.071 280 L CA 1.165 55.965 54.840 -0.067 0.000 0.749 280 L CB -0.685 41.335 42.059 -0.065 0.000 0.890 280 L HN 0.180 nan 8.230 nan 0.000 0.431 281 A N 0.180 122.959 122.820 -0.069 0.000 1.892 281 A HA -0.268 4.052 4.320 0.000 0.000 0.218 281 A C 2.485 180.024 177.584 -0.074 0.000 1.188 281 A CA 2.206 54.201 52.037 -0.070 0.000 0.631 281 A CB -0.871 18.102 19.000 -0.046 0.000 0.822 281 A HN 0.449 nan 8.150 nan 0.000 0.447 282 A N -1.127 121.659 122.820 -0.057 0.000 2.015 282 A HA 0.093 4.413 4.320 0.000 0.000 0.219 282 A C 2.151 179.698 177.584 -0.063 0.000 1.163 282 A CA 1.458 53.467 52.037 -0.047 0.000 0.646 282 A CB -0.458 18.525 19.000 -0.029 0.000 0.806 282 A HN 0.664 nan 8.150 nan 0.000 0.448 283 L N -1.031 120.137 121.223 -0.091 0.000 2.095 283 L HA 0.097 4.438 4.340 0.000 0.000 0.204 283 L C 2.048 178.747 176.870 -0.286 0.000 1.080 283 L CA 1.072 55.840 54.840 -0.120 0.000 0.759 283 L CB -0.115 41.882 42.059 -0.103 0.000 0.914 283 L HN 0.330 nan 8.230 nan 0.000 0.439 284 L N -0.292 120.714 121.223 -0.361 0.000 2.395 284 L HA -0.007 4.333 4.340 0.000 0.000 0.218 284 L C 1.409 178.079 176.870 -0.333 0.000 1.130 284 L CA 0.404 54.885 54.840 -0.599 0.000 0.826 284 L CB -0.991 40.854 42.059 -0.357 0.000 0.941 284 L HN 0.437 nan 8.230 nan 0.000 0.451 285 T N 0.000 114.463 114.554 -0.151 0.000 3.816 285 T HA 0.000 4.350 4.350 0.000 0.000 0.228 285 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 285 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658